From 1f5e92a581ca1dc71edddb96ac278feeafb04682 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Miguel=20Gonz=C3=A1lez=20Duque?= Date: Thu, 7 Mar 2024 20:37:57 +0100 Subject: [PATCH] Allows for creating black boxes without instancing problem factories (#163) * scaffolds the change that would allow us to create black boxes alone * Starts re-implementing the interface to return problems, solves tests for white noise * Modifies the external instancing of black box functions * Prototypes a new way of isolating complicated black box functions * Implements a way to isolate logic that's not dependent on abstract black boxes * Fixes instancing of drd3, at the cost of instancing dockstring. * Fixes registration s.t. functions and problems have separate entries in the config * Updates white noise to the new problem interface * Adapts foldx rfp lambo to the new interface * Modifies registration s.t. we no longer need to instantiate beforehand * Adapts foldx_sasa to the new interface * Adapts foldx stability to the new interface * Adapts foldx stability and sasa to the new interface * Adapts gfp_cbas to the new api * Adapts gfp select to the new interface * Adapts penalized logp to the new interface * Adapts rasp to the new interface * Adapts rdkit logp to the new interface * Adapts qed to the new interface * Adapts the rfp problem to the new interface * Adapts SA to the new interface * Removes the previous way of importing black boxes * Adapts SMB to the new interface * Adds toy continuous problems to the roster, tests all the black box functions * Updates tests to the new interface * Updates environments inside tox ini= * Updates the basic environment for forceful isolation * Updates examples to the new interface, fixes a bug on termination of isolated functions * Adds more docs examples to tests * Adds poli lambo env to tox * Adds a (slow) test for rasp's example * Updates readme to the new interface --- .gitignore | 2 + README.MD | 6 +- examples/installing_aloha_from_repository.py | 21 - examples/minimal_working_example.py | 3 +- .../example_logging_rdkit_qed_using_wandb.py | 18 +- ...example_logging_rdkit_logp_using_mlflow.py | 5 +- .../adding_an_observer/my_observer.py | 43 - .../01_calling_a_registered_observer.py | 3 +- .../simple_rasp_foldx_comparison.py | 11 +- .../parallel_query.py | 14 +- ...aturation_mutagenesis_at_first_position.py | 6 +- .../querying_qed_and_logp.py | 13 +- .../querying_dockstring_black_box.py | 3 +- .../registering_aloha.py | 52 +- .../minimal_example_on_toy_continuous.py | 12 +- src/poli/__init__.py | 4 +- src/poli/core/__init__.py | 2 +- src/poli/core/abstract_black_box.py | 22 +- src/poli/core/abstract_isolated_function.py | 30 + src/poli/core/abstract_problem_factory.py | 17 +- src/poli/core/black_box_information.py | 157 + ..._black_box.py => tdc_isolated_function.py} | 24 +- src/poli/core/problem.py | 52 + src/poli/core/problem_setup_information.py | 23 +- .../core/proteins/foldx_isolated_function.py | 178 ++ src/poli/core/registry.py | 118 +- .../util/files/download_files_from_github.py | 14 +- src/poli/core/util/isolation/__init__.py | 0 .../core/util/isolation/external_black_box.py | 133 + .../core/util/isolation/external_function.py | 107 + src/poli/core/util/isolation/instancing.py | 296 ++ .../core/util/isolation/isolated_black_box.py | 20 + .../objective_management/make_run_script.py | 66 +- src/poli/core/util/observer_wrapper.py | 5 +- src/poli/external_isolated_function_script.py | 181 ++ ....py => external_problem_factory_script.py} | 5 +- src/poli/objective_factory.py | 188 +- src/poli/objective_repository/__init__.py | 198 +- .../aloha/environment.yml | 2 + .../objective_repository/aloha/register.py | 59 +- .../dockstring/information.py | 15 + .../dockstring/isolated_function.py | 153 + .../dockstring/register.py | 103 +- .../drd3_docking/information.py | 15 + .../drd3_docking/isolated_function.py | 41 + .../drd3_docking/register.py | 91 +- .../foldx_rfp_lambo/__init__.py | 4 +- .../foldx_rfp_lambo/information.py | 36 + .../foldx_rfp_lambo/isolated_function.py | 262 ++ .../foldx_rfp_lambo/register.py | 297 +- .../foldx_sasa/information.py | 17 + .../foldx_sasa/isolated_function.py | 115 + .../foldx_sasa/register.py | 144 +- .../foldx_stability/information.py | 17 + .../foldx_stability/isolated_function.py | 116 + .../foldx_stability/register.py | 167 +- .../foldx_stability_and_sasa/information.py | 17 + .../isolated_function.py | 115 + .../foldx_stability_and_sasa/register.py | 149 +- .../gfp_cbas/cbas_alphabet_preprocessing.py | 24 +- .../gfp_cbas/information.py | 37 + .../gfp_cbas/isolated_function.py | 157 + .../objective_repository/gfp_cbas/register.py | 225 +- .../gfp_select/environment.yml | 2 +- .../gfp_select/information.py | 16 + .../gfp_select/isolated_function.py | 58 + .../gfp_select/register.py | 97 +- .../penalized_logp_lambo/environment.yml | 3 +- .../penalized_logp_lambo/information.py | 16 + .../penalized_logp_lambo/isolated_function.py | 118 + .../penalized_logp_lambo/register.py | 92 +- .../objective_repository/rasp/information.py | 18 + .../rasp/isolated_function.py | 396 +++ .../objective_repository/rasp/register.py | 355 +-- .../rdkit_logp/information.py | 16 + .../rdkit_logp/register.py | 79 +- .../rdkit_qed/information.py | 16 + .../rdkit_qed/register.py | 91 +- .../information.py | 17 + .../rfp_foldx_stability_and_sasa/register.py | 202 +- .../sa_tdc/information.py | 15 + .../sa_tdc/isolated_function.py | 49 + .../objective_repository/sa_tdc/register.py | 96 +- .../super_mario_bros/information.py | 13 + .../super_mario_bros/isolated_function.py | 92 + .../super_mario_bros/register.py | 98 +- .../toy_continuous_problem/information.py | 15 + .../toy_continuous_problem/register.py | 64 +- .../white_noise/environment.yml | 2 + .../white_noise/register.py | 61 +- .../docs_examples/test_objective_functions.py | 257 +- src/poli/tests/observers/test_observers.py | 19 +- .../parallelization/test_parallelization.py | 8 +- .../basic_objectives/test_basic_objectives.py | 9 +- .../test_budget_exhaustion.py | 10 +- .../chemistry/test_chemistry_objectives.py | 89 +- .../tests/registry/proteins/test_foldx.py | 32 +- src/poli/tests/registry/proteins/test_rasp.py | 16 +- .../test_basic_loop_without_create.py | 10 +- .../registry/test_black_box_instancing.py | 219 ++ .../tests/registry/test_force_isolation.py | 4 +- .../test_instancing_black_boxes_alone.py | 11 + .../registry/test_passing_array_of_strings.py | 3 +- ...est_embedding_problems_into_higher_dims.py | 4 +- ...t_instancing_of_toy_continuous_problems.py | 6 +- .../static_files_for_tests/101m_Repair.pdb | 1224 ++++++++ .../2vad_A/wt_input_Repair.pdb | 1738 +++++++++++ .../2vae_A/wt_input_Repair.pdb | 1757 +++++++++++ .../3e5v_A/wt_input_Repair.pdb | 1799 +++++++++++ .../tests/static_files_for_tests/3ned.pdb | 2619 +++++++++++++++++ .../3ned_A/wt_input_Repair.pdb | 1830 ++++++++++++ .../5lk4_A/wt_input_Repair.pdb | 1732 +++++++++++ .../6aa7_A/wt_input_Repair.pdb | 1792 +++++++++++ .../test_black_box_instancing.py | 178 ++ src/poli/tests/test_core_promises.py | 43 + .../tests/test_minimal_working_example.py | 14 +- src/poli/tests/test_seeding.py | 16 +- tox.ini | 11 +- 118 files changed, 19693 insertions(+), 2284 deletions(-) delete mode 100644 examples/installing_aloha_from_repository.py delete mode 100644 examples/observers/adding_an_observer/my_observer.py create mode 100644 src/poli/core/abstract_isolated_function.py create mode 100644 src/poli/core/black_box_information.py rename src/poli/core/chemistry/{tdc_black_box.py => tdc_isolated_function.py} (77%) create mode 100644 src/poli/core/problem.py create mode 100644 src/poli/core/proteins/foldx_isolated_function.py create mode 100644 src/poli/core/util/isolation/__init__.py create mode 100644 src/poli/core/util/isolation/external_black_box.py create mode 100644 src/poli/core/util/isolation/external_function.py create mode 100644 src/poli/core/util/isolation/instancing.py create mode 100644 src/poli/core/util/isolation/isolated_black_box.py create mode 100644 src/poli/external_isolated_function_script.py rename src/poli/{objective.py => external_problem_factory_script.py} (97%) create mode 100644 src/poli/objective_repository/dockstring/information.py create mode 100644 src/poli/objective_repository/dockstring/isolated_function.py create mode 100644 src/poli/objective_repository/drd3_docking/information.py create mode 100644 src/poli/objective_repository/drd3_docking/isolated_function.py create mode 100644 src/poli/objective_repository/foldx_rfp_lambo/information.py create mode 100644 src/poli/objective_repository/foldx_rfp_lambo/isolated_function.py create mode 100644 src/poli/objective_repository/foldx_sasa/information.py create mode 100644 src/poli/objective_repository/foldx_sasa/isolated_function.py create mode 100644 src/poli/objective_repository/foldx_stability/information.py create mode 100644 src/poli/objective_repository/foldx_stability/isolated_function.py create mode 100644 src/poli/objective_repository/foldx_stability_and_sasa/information.py create mode 100644 src/poli/objective_repository/foldx_stability_and_sasa/isolated_function.py create mode 100644 src/poli/objective_repository/gfp_cbas/information.py create mode 100644 src/poli/objective_repository/gfp_cbas/isolated_function.py create mode 100644 src/poli/objective_repository/gfp_select/information.py create mode 100644 src/poli/objective_repository/gfp_select/isolated_function.py create mode 100644 src/poli/objective_repository/penalized_logp_lambo/information.py create mode 100644 src/poli/objective_repository/penalized_logp_lambo/isolated_function.py create mode 100644 src/poli/objective_repository/rasp/information.py create mode 100644 src/poli/objective_repository/rasp/isolated_function.py create mode 100644 src/poli/objective_repository/rdkit_logp/information.py create mode 100644 src/poli/objective_repository/rdkit_qed/information.py create mode 100644 src/poli/objective_repository/rfp_foldx_stability_and_sasa/information.py create mode 100644 src/poli/objective_repository/sa_tdc/information.py create mode 100644 src/poli/objective_repository/sa_tdc/isolated_function.py create mode 100644 src/poli/objective_repository/super_mario_bros/information.py create mode 100644 src/poli/objective_repository/super_mario_bros/isolated_function.py create mode 100644 src/poli/objective_repository/toy_continuous_problem/information.py create mode 100644 src/poli/tests/registry/test_black_box_instancing.py create mode 100644 src/poli/tests/registry/test_instancing_black_boxes_alone.py create mode 100644 src/poli/tests/static_files_for_tests/101m_Repair.pdb create mode 100644 src/poli/tests/static_files_for_tests/2vad_A/wt_input_Repair.pdb create mode 100644 src/poli/tests/static_files_for_tests/2vae_A/wt_input_Repair.pdb create mode 100644 src/poli/tests/static_files_for_tests/3e5v_A/wt_input_Repair.pdb create mode 100644 src/poli/tests/static_files_for_tests/3ned.pdb create mode 100644 src/poli/tests/static_files_for_tests/3ned_A/wt_input_Repair.pdb create mode 100644 src/poli/tests/static_files_for_tests/5lk4_A/wt_input_Repair.pdb create mode 100644 src/poli/tests/static_files_for_tests/6aa7_A/wt_input_Repair.pdb create mode 100644 src/poli/tests/static_files_for_tests/test_black_box_instancing.py create mode 100644 src/poli/tests/test_core_promises.py diff --git a/.gitignore b/.gitignore index 18f98a02..96210540 100644 --- a/.gitignore +++ b/.gitignore @@ -25,6 +25,8 @@ src/poli/objective_repository/rasp/101m.pdb # Include specific model assets even if npy applies !src/poli/objective_repository/gfp_cbas/assets/models/gp/*.npy +src/poli/tests/observers/results/ + # Documentation docs/build/ docs/source/generated/ \ No newline at end of file diff --git a/README.MD b/README.MD index c79d4287..c261aa44 100644 --- a/README.MD +++ b/README.MD @@ -10,7 +10,7 @@ poli is a library of discrete objective functions for benchmarking optimization Some of `poli`'s features: - 🔲 **isolation** of black box function calls inside conda environments. Don't worry about clashes w. black box requirements, poli will create the relevant conda environments for you. -- 🗒️ **logging** logic at the black box `__call__` level using observers. +- 🗒️ **logging** each black box call using observers. - A numpy interface. Inputs are `np.array`s of strings, outputs are `np.array`s of floats. - `SMILES` and `SELFIES` support for small molecule manipulation. @@ -40,10 +40,12 @@ In this next example, we estimate the docking score of the example provided in ` import numpy as np from poli import objective_factory -f, x0, y0 = objective_factory.create( +problem = objective_factory.create( name="dockstring", target_name="drd2" ) +f, x0 = problem.black_box, problem.x0 +y0 = f(x0) # x0: [['C' 'C' '1' '=' 'C' '(' 'C', ...]] (i.e. Risperidone's SMILES) # y0: 11.9 diff --git a/examples/installing_aloha_from_repository.py b/examples/installing_aloha_from_repository.py deleted file mode 100644 index 42e4d2b2..00000000 --- a/examples/installing_aloha_from_repository.py +++ /dev/null @@ -1,21 +0,0 @@ -""" -Assuming that 'aloha' is not a registered problem, -calling the objective_factory.create with that name -will -1. notice that the aloha problem is not registered, -2. discover that there is an aloha problem in our - objective_repository, -3. create a conda environment from the environment.yml - file in the aloha folder, -4. run the run.py file in the aloha folder, registering - the problem in the config file. -""" - -from poli import objective_factory - -f, x0, y0 = objective_factory.create( - name="aloha", - seed=0, -) - -print(x0, y0) diff --git a/examples/minimal_working_example.py b/examples/minimal_working_example.py index 1f658f63..25db9401 100644 --- a/examples/minimal_working_example.py +++ b/examples/minimal_working_example.py @@ -8,7 +8,8 @@ import numpy as np from poli import objective_factory -f, x0, y0 = objective_factory.create(name="white_noise") +problem = objective_factory.create(name="white_noise") +f = problem.black_box x = np.array([["1", "2", "3"]]) # must be of shape [b, L], in this case [1, 3]. for _ in range(5): diff --git a/examples/observers/adding_a_wandb_observer/example_logging_rdkit_qed_using_wandb.py b/examples/observers/adding_a_wandb_observer/example_logging_rdkit_qed_using_wandb.py index 72569d36..4106e5af 100644 --- a/examples/observers/adding_a_wandb_observer/example_logging_rdkit_qed_using_wandb.py +++ b/examples/observers/adding_a_wandb_observer/example_logging_rdkit_qed_using_wandb.py @@ -10,7 +10,8 @@ import numpy as np -from poli import objective_factory +from poli.core.problem import Problem +from poli.objective_repository import QEDProblemFactory from wandb_observer import WandbObserver @@ -18,16 +19,17 @@ if __name__ == "__main__": # Defining the observer + seed = 42 observer = WandbObserver() # Initializing a QED objective function. - alphabet = ["", "[C]", "..."] - f, x0, y0 = objective_factory.create( - name="rdkit_qed", - observer=observer, - alphabet=alphabet, - string_representation="SELFIES", - observer_init_info={"run_id": None, "experiment_id": None}, + problem = QEDProblemFactory().create(string_representation="SELFIES") + f, x0 = problem.black_box, problem.x0 + y0 = f(x0) + + f.set_observer(observer) + observer.initialize_observer( + f.info, {"run_id": None, "experiment_id": None}, x0=x0, y0=y0, seed=seed ) # Logging some examples diff --git a/examples/observers/adding_an_mlflow_observer/example_logging_rdkit_logp_using_mlflow.py b/examples/observers/adding_an_mlflow_observer/example_logging_rdkit_logp_using_mlflow.py index 7afcc4e9..da692392 100644 --- a/examples/observers/adding_an_mlflow_observer/example_logging_rdkit_logp_using_mlflow.py +++ b/examples/observers/adding_an_mlflow_observer/example_logging_rdkit_logp_using_mlflow.py @@ -28,14 +28,13 @@ observer = MlFlowObserver(tracking_uri=TRACKING_URI) # Initializing a logP objective function. - alphabet = ["", "[C]", "..."] - f, x0, y0 = objective_factory.create( + problem = objective_factory.create( name="rdkit_logp", observer=observer, - alphabet=alphabet, string_representation="SELFIES", observer_init_info={"run_id": None, "experiment_id": None}, ) + f, x0 = problem.black_box, problem.x0 # Logging some examples # The observer will register each call to f. diff --git a/examples/observers/adding_an_observer/my_observer.py b/examples/observers/adding_an_observer/my_observer.py deleted file mode 100644 index 1124618a..00000000 --- a/examples/observers/adding_an_observer/my_observer.py +++ /dev/null @@ -1,43 +0,0 @@ -__author__ = "Simon Bartels" -import numpy as np -import logging - -from poli.core.problem_setup_information import ProblemSetupInformation -from poli.core.util.abstract_observer import AbstractObserver - - -class MyObserver(AbstractObserver): - def __init__(self): - self.step = 1 - - def observe(self, x: np.ndarray, y: np.ndarray, context=None) -> None: - logging.fatal(f"observer has been called in step {self.step}: f({x})={y}") - self.step += 1 - - def initialize_observer( - self, - problem_setup_info: ProblemSetupInformation, - caller_info: object, - x0: np.ndarray, - y0: np.ndarray, - ) -> object: - return None - - def finish(self) -> None: - pass - - -if __name__ == "__main__": - from poli import objective_factory - from poli.core.registry import set_observer - - # (once) we have to register our observer - set_observer(MyObserver(), conda_environment_location="") - - problem_info, f, x0, y0, run_info = objective_factory.create( - "MY_PROBLEM", observer_init_info=None - ) - # call objective function and observe that observer is called - print(f"The observer will be called {x0.shape[0]} time(s).") - f(x0) - f.terminate() diff --git a/examples/observers/registering_an_observer/01_calling_a_registered_observer.py b/examples/observers/registering_an_observer/01_calling_a_registered_observer.py index d46dbd8b..38ad4b8d 100644 --- a/examples/observers/registering_an_observer/01_calling_a_registered_observer.py +++ b/examples/observers/registering_an_observer/01_calling_a_registered_observer.py @@ -18,10 +18,11 @@ observer = ExternalObserver(observer_name="wandb", initial_step=0) # Instantiate the objective - f, x0, y0 = objective_factory.create( + problem = objective_factory.create( name="aloha", observer=observer, ) + f = problem.black_box # Run the objective. Each objective call # is registered by the observer (check diff --git a/examples/protein_stability_and_sasa/comparing_rasp_and_foldx/simple_rasp_foldx_comparison.py b/examples/protein_stability_and_sasa/comparing_rasp_and_foldx/simple_rasp_foldx_comparison.py index e28b1bbf..dea60141 100644 --- a/examples/protein_stability_and_sasa/comparing_rasp_and_foldx/simple_rasp_foldx_comparison.py +++ b/examples/protein_stability_and_sasa/comparing_rasp_and_foldx/simple_rasp_foldx_comparison.py @@ -1,6 +1,11 @@ """ In this example, we create both a RaSP and a FoldX objective function and we compare their predictions of stability. + +To run this example, you will need to have FoldX installed. Follow our +instructions for set-up here: + +https://machinelearninglifescience.github.io/poli-docs/understanding_foldx/00-installing-foldx.html """ from pathlib import Path @@ -20,20 +25,22 @@ if "_Repair" not in str(path_.name) ] - f_foldx, x0, y0 = objective_factory.create( + foldx_problem = objective_factory.create( name="foldx_stability", wildtype_pdb_path=wildtype_pdb_paths_for_foldx, batch_size=1, ) + f_foldx, x0 = foldx_problem.black_box, foldx_problem.x0 print(f_foldx(x0)) f_foldx.terminate() - f_rasp, x0, y0 = objective_factory.create( + rasp_problem = objective_factory.create( name="rasp", wildtype_pdb_path=wildtype_pdb_paths_for_rasp, ) + f_rasp, x0 = rasp_problem.black_box, rasp_problem.x0 print(f_rasp(x0)) diff --git a/examples/protein_stability_and_sasa/evaluating_stability_and_sasa_in_parallel/parallel_query.py b/examples/protein_stability_and_sasa/evaluating_stability_and_sasa_in_parallel/parallel_query.py index d058cc56..52b6c6b3 100644 --- a/examples/protein_stability_and_sasa/evaluating_stability_and_sasa_in_parallel/parallel_query.py +++ b/examples/protein_stability_and_sasa/evaluating_stability_and_sasa_in_parallel/parallel_query.py @@ -6,9 +6,7 @@ if __name__ == "__main__": wildtype_pdb_path = Path(__file__).parent / "101m_Repair.pdb" - print("Running in parallel") - stopwatch = time.time() - f, x0, y0 = objective_factory.create( + foldx_problem_in_parallel = objective_factory.create( name="foldx_stability_and_sasa", wildtype_pdb_path=10 * [wildtype_pdb_path], parallelize=True, @@ -16,17 +14,23 @@ batch_size=10, force_register=True, ) + f, x0 = foldx_problem_in_parallel.black_box, foldx_problem_in_parallel.x0 + print("Running in parallel") + stopwatch = time.time() + print(f(x0)) stopwatch_parallel = time.time() - stopwatch - stopwatch = time.time() print("Running in serial") - f, x0, y0 = objective_factory.create( + foldx_problem_in_serial = objective_factory.create( name="foldx_stability_and_sasa", wildtype_pdb_path=10 * [wildtype_pdb_path], parallelize=False, # num_workers=5, batch_size=1, # foldx can't run more than 1, unless in parallel. ) + f, x0 = foldx_problem_in_serial.black_box, foldx_problem_in_serial.x0 + stopwatch = time.time() + print(f(x0)) stopwatch_serial = time.time() - stopwatch print("Time it took to run in parallel: ", stopwatch_parallel) diff --git a/examples/protein_stability_and_sasa/saturation_mutagenesis_for_two_proteins_using_rasp/saturation_mutagenesis_at_first_position.py b/examples/protein_stability_and_sasa/saturation_mutagenesis_for_two_proteins_using_rasp/saturation_mutagenesis_at_first_position.py index 1351ae79..0cb875f9 100644 --- a/examples/protein_stability_and_sasa/saturation_mutagenesis_for_two_proteins_using_rasp/saturation_mutagenesis_at_first_position.py +++ b/examples/protein_stability_and_sasa/saturation_mutagenesis_for_two_proteins_using_rasp/saturation_mutagenesis_at_first_position.py @@ -45,10 +45,11 @@ def saturation_mutagenesis_for_protein_at_position( THIS_DIR / "two_proteins" / "2vae.pdb", ] - f_rasp, x0, y0 = objective_factory.create( + problem = objective_factory.create( name="rasp", wildtype_pdb_path=wildtype_pdb_paths_for_rasp, ) + f_rasp, x0 = problem.black_box, problem.x0 # At this point, x0 contains the string # representations of the wildtype sequences. @@ -67,7 +68,7 @@ def saturation_mutagenesis_for_protein_at_position( y = f_rasp(x) - # Saving the results in a CSV file: + # Storing the results in a CSV file: df = pd.DataFrame( [ { @@ -79,3 +80,4 @@ def saturation_mutagenesis_for_protein_at_position( ) print(df.head(20)) + f_rasp.terminate() diff --git a/examples/small_molecules/querying_qed_and_logp_of_selfies/querying_qed_and_logp.py b/examples/small_molecules/querying_qed_and_logp_of_selfies/querying_qed_and_logp.py index ec4b8634..10accdc8 100644 --- a/examples/small_molecules/querying_qed_and_logp_of_selfies/querying_qed_and_logp.py +++ b/examples/small_molecules/querying_qed_and_logp_of_selfies/querying_qed_and_logp.py @@ -13,20 +13,13 @@ import numpy as np -from poli import objective_factory +from poli.objective_repository import QEDBlackBox, LogPBlackBox THIS_DIR = Path(__file__).parent.resolve() if __name__ == "__main__": - f_qed, x0, y0 = objective_factory.create( - name="rdkit_qed", - string_representation="SELFIES", - ) - - f_logp, x0, y0 = objective_factory.create( - name="rdkit_logp", - string_representation="SELFIES", - ) + f_qed = QEDBlackBox(string_representation="SELFIES") + f_logp = LogPBlackBox(string_representation="SELFIES") # SELFIES of aspirin selfies_aspirin = np.array( diff --git a/examples/small_molecules/using_dockstring/querying_dockstring_black_box.py b/examples/small_molecules/using_dockstring/querying_dockstring_black_box.py index 01eea656..17278111 100644 --- a/examples/small_molecules/using_dockstring/querying_dockstring_black_box.py +++ b/examples/small_molecules/using_dockstring/querying_dockstring_black_box.py @@ -6,10 +6,11 @@ from poli import objective_factory if __name__ == "__main__": - f_dockstring, x0, y0 = objective_factory.create( + problem = objective_factory.create( name="dockstring", target_name="DRD2", string_representation="SMILES", ) + f_dockstring, x0 = problem.black_box, problem.x0 print(f"Score of Risperidone: {f_dockstring(x0)}") diff --git a/examples/the_basics/a_simple_objective_function_registration/registering_aloha.py b/examples/the_basics/a_simple_objective_function_registration/registering_aloha.py index bb897c7d..f65472c5 100644 --- a/examples/the_basics/a_simple_objective_function_registration/registering_aloha.py +++ b/examples/the_basics/a_simple_objective_function_registration/registering_aloha.py @@ -12,39 +12,53 @@ from poli.core.abstract_black_box import AbstractBlackBox from poli.core.abstract_problem_factory import AbstractProblemFactory -from poli.core.problem_setup_information import ProblemSetupInformation +from poli.core.black_box_information import BlackBoxInformation +from poli.core.problem import Problem + +our_aloha_information = BlackBoxInformation( + name="our_aloha", + max_sequence_length=5, + aligned=True, + fixed_length=True, + deterministic=True, + alphabet=list(ascii_uppercase), + log_transform_recommended=False, + discrete=True, + fidelity=None, + padding_token="", +) class OurAlohaBlackBox(AbstractBlackBox): - def __init__(self, info: ProblemSetupInformation, batch_size: int = None): - super().__init__(info, batch_size) + def __init__( + self, + batch_size: int = None, + parallelize: bool = False, + num_workers: int = None, + evaluation_budget: int = float("inf"), + ): + super().__init__(batch_size, parallelize, num_workers, evaluation_budget) # The only method you have to define def _black_box(self, x: np.ndarray, context: dict = None) -> np.ndarray: matches = x == np.array(["A", "L", "O", "H", "A"]) return np.sum(matches, axis=1, keepdims=True) + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + return our_aloha_information + class OurAlohaProblemFactory(AbstractProblemFactory): - def get_setup_information(self) -> ProblemSetupInformation: + def get_setup_information(self) -> BlackBoxInformation: # The alphabet: ["A", "B", "C", ...] - alphabet = list(ascii_uppercase) - - return ProblemSetupInformation( - name="our_aloha", - max_sequence_length=5, - aligned=True, - alphabet=alphabet, - ) - - def create( - self, seed: int = None, **kwargs - ) -> Tuple[AbstractBlackBox, np.ndarray, np.ndarray]: - problem_info = self.get_setup_information() - f = OurAlohaBlackBox(info=problem_info) + return our_aloha_information + + def create(self, seed: int = None, **kwargs) -> Problem: + f = OurAlohaBlackBox() x0 = np.array([["A", "L", "O", "O", "F"]]) - return f, x0, f(x0) + return Problem(f, x0) if __name__ == "__main__": diff --git a/examples/the_basics/minimal_example_on_toy_continuous.py b/examples/the_basics/minimal_example_on_toy_continuous.py index 63a04c04..ac7b334f 100644 --- a/examples/the_basics/minimal_example_on_toy_continuous.py +++ b/examples/the_basics/minimal_example_on_toy_continuous.py @@ -6,12 +6,22 @@ import numpy as np from poli import objective_factory +from poli.objective_repository import ToyContinuousBlackBox if __name__ == "__main__": - ackley_function, _, _ = objective_factory.create( + # One way + ackley_problem = objective_factory.create( "toy_continuous_problem", function_name="ackley_function_01", n_dimensions=2, ) + ackley_function = ackley_problem.black_box + + # Another way + ackley_function_2 = ToyContinuousBlackBox( + function_name="ackley_function_01", + n_dimensions=2, + ) print(ackley_function(np.array([[0.0, 0.0]]))) + print(ackley_function_2(np.array([[0.0, 0.0]]))) diff --git a/src/poli/__init__.py b/src/poli/__init__.py index 70bec749..d4a8de49 100644 --- a/src/poli/__init__.py +++ b/src/poli/__init__.py @@ -1,5 +1,7 @@ """poli, a library for discrete black-box objective functions.""" __author__ = "Simon Bartels & Miguel González-Duque (MLLS)" -from .core import get_problems +# from .core import get_problems from .objective_factory import create +from .core.util.isolation.instancing import instance_function_as_isolated_process +from .objective_repository import get_problems diff --git a/src/poli/core/__init__.py b/src/poli/core/__init__.py index 644afc9c..0471504b 100644 --- a/src/poli/core/__init__.py +++ b/src/poli/core/__init__.py @@ -1,4 +1,4 @@ """Core classes and utilities inside poli """ -from .registry import get_problems +# from .registry import get_problems diff --git a/src/poli/core/abstract_black_box.py b/src/poli/core/abstract_black_box.py index 51987b57..342677a1 100644 --- a/src/poli/core/abstract_black_box.py +++ b/src/poli/core/abstract_black_box.py @@ -5,6 +5,7 @@ import numpy as np from multiprocessing import Pool, cpu_count +from poli.core.black_box_information import BlackBoxInformation from poli.core.problem_setup_information import ProblemSetupInformation from poli.core.util.abstract_observer import AbstractObserver @@ -19,9 +20,6 @@ class AbstractBlackBox: Parameters ---------- - info : ProblemSetupInformation - The problem setup information object that provides details about the - problem. batch_size : int, optional The batch size for evaluating the black box function. Default is None. parallelize : bool, optional @@ -36,8 +34,6 @@ class AbstractBlackBox: Attributes ---------- - info : ProblemSetupInformation - The problem setup information object. observer : AbstractObserver or None The observer object for recording observations during evaluation. observer_info : object or None @@ -75,7 +71,6 @@ class AbstractBlackBox: def __init__( self, - info: ProblemSetupInformation, batch_size: int = None, parallelize: bool = False, num_workers: int = None, @@ -86,8 +81,6 @@ def __init__( Parameters ---------- - info : ProblemSetupInformation - The problem setup information object. batch_size : int, optional The batch size for parallel execution, by default None. parallelize : bool, optional @@ -97,7 +90,6 @@ def __init__( evaluation_budget : int, optional The maximum number of evaluations allowed for the black box function, by default float("inf"). """ - self.info = info self.observer = None self.observer_info = None self.parallelize = parallelize @@ -111,6 +103,16 @@ def __init__( self.batch_size = batch_size + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + raise NotImplementedError( + "Black box information must be implemented in subclasses." + ) + + @property + def info(self) -> BlackBoxInformation: + return self.__class__.get_black_box_info() + def set_observer(self, observer: AbstractObserver): """ Set the observer object for recording observations during evaluation. @@ -316,6 +318,8 @@ def terminate(self) -> None: """ Terminate the black box optimization problem. """ + if hasattr(self, "inner_function"): + self.inner_function.terminate() # if self.observer is not None: # # NOTE: terminating a problem should gracefully end the observer process -> write the last state. # self.observer.finish() diff --git a/src/poli/core/abstract_isolated_function.py b/src/poli/core/abstract_isolated_function.py new file mode 100644 index 00000000..b6d5fc52 --- /dev/null +++ b/src/poli/core/abstract_isolated_function.py @@ -0,0 +1,30 @@ +"""Abstract implementation for isolated logic. + +This module contains the implementation of an abstract isolated function. +Isolated functions allow you to implement complex, heavily-dependent +objective functions inside isolated processes, which can be run in +their own conda environments. This is useful for running objective +functions that have dependencies that are not compatible with the +dependencies of the main process (e.g. your optimizers, or observers). + +AbstractIsolatedFunctions are only expected to implement the __call__ +method. This method will (usually) be used to evaluate the function +inside the `_black_box(x, context)` method of black box. + +Diving deeper, these isolated functions are used in the `ExternalFunction` +class, which maintains a communication with an isolated process running +the `external_isolated_function_script.py` script. +""" + +import numpy as np + + +class AbstractIsolatedFunction: + def __init__(self) -> None: + pass + + def __call__(self, x: np.ndarray, context=None) -> np.ndarray: + raise NotImplementedError + + def terminate(self): + pass diff --git a/src/poli/core/abstract_problem_factory.py b/src/poli/core/abstract_problem_factory.py index e8e0f4a6..12b967e1 100644 --- a/src/poli/core/abstract_problem_factory.py +++ b/src/poli/core/abstract_problem_factory.py @@ -5,7 +5,8 @@ import numpy as np from poli.core.abstract_black_box import AbstractBlackBox -from poli.core.problem_setup_information import ProblemSetupInformation +from poli.core.black_box_information import BlackBoxInformation +from poli.core.problem import Problem class MetaProblemFactory(type): @@ -40,14 +41,14 @@ class AbstractProblemFactory(metaclass=MetaProblemFactory): Creates a problem instance with the specified parameters. """ - def get_setup_information(self) -> ProblemSetupInformation: + def get_setup_information(self) -> BlackBoxInformation: """ Returns the setup information for the problem. Returns -------- - problem_info: ProblemSetupInformation - The setup information for the problem. + problem_info: BlackBoxInformation + Information for the problem (e.g. whether it is discrete, deterministic...). Raises ------- @@ -63,7 +64,7 @@ def create( parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - ) -> Tuple[AbstractBlackBox, np.ndarray, np.ndarray]: + ) -> Problem: """ Returns a blackbox function and initial observations. @@ -82,9 +83,9 @@ def create( Returns -------- - results: Tuple[AbstractBlackBox, np.ndarray, np.ndarray]: - A tuple containing the blackbox function, initial observations for - input variables, and initial observations for output variables. + problem: AbstractProblem + A problem class containing, among other things, the black box, + initial values x0 and y0, and evaluation budget. Raises ------- diff --git a/src/poli/core/black_box_information.py b/src/poli/core/black_box_information.py new file mode 100644 index 00000000..78d2c5a8 --- /dev/null +++ b/src/poli/core/black_box_information.py @@ -0,0 +1,157 @@ +""" +Implements the black box information class. + +Black boxes come in many shapes and forms. The information contained in this class +is used to describe the black box and its properties. + +The black box information includes the following information: +- The problem's name. +- The length of the longest sequence. +- Whether the sequences need to be aligned. +- Whether the sequences need to have a fixed length. +- The alphabet of allowed characters. +""" + +from typing import Union, Literal + + +class BlackBoxInformation: + def __init__( + self, + name: str, + max_sequence_length: int, + aligned: bool, + fixed_length: bool, + deterministic: bool, + alphabet: list, + log_transform_recommended: bool = None, + discrete: bool = True, + fidelity: Union[Literal["high", "low"], None] = None, + padding_token: str = "", + ): + self.name = name + self.max_sequence_length = max_sequence_length + self.aligned = aligned + self.fixed_length = fixed_length + self.deterministic = deterministic + self.alphabet = alphabet + self.log_transform_recommended = log_transform_recommended + self.discrete = discrete + self.fidelity = fidelity + self.padding_token = padding_token + + def get_problem_name(self) -> str: + """Returns the problem's name. + + Returns + -------- + name : str + The problem's name. + """ + return self.name + + def get_max_sequence_length(self) -> int: + """ + Returns the maximum sequence length allowed by the black-box. + + Returns + -------- + max_sequence_length : int + The length of the longest sequence. + """ + return self.max_sequence_length + + def is_deterministic(self) -> bool: + """ + Returns whether the black-box is deterministic. + + Returns + -------- + deterministic : bool + Whether the black-box is deterministic. + """ + return self.deterministic + + def is_discrete(self) -> bool: + """ + Returns whether the black-box has discrete inputs. + + Returns + -------- + discrete : bool + Whether the black-box has discrete inputs. + """ + return self.discrete + + def get_padding_token(self) -> str: + """ + Returns the padding token used by the black-box. + + By default, this is usually "", the empty string. + + Returns + -------- + padding_token : str + The padding token used by the black-box. + """ + return self.padding_token + + def sequences_are_aligned(self) -> bool: + """ + Returns whether the sequences need to be aligned. + + We defined aligned sequences as sequences that are aligned in such + a way that the same position in each sequence corresponds to the + same position in the other sequences. + + Problems can be aligned, but have several different lengths. One example + is the protein sequence problem for several different wildtypes. + + Returns + -------- + aligned : bool + Whether the sequences need to be aligned. + """ + return self.aligned + + def get_alphabet(self) -> list: + """ + Returns the alphabet of allowed characters. + + Returns + -------- + alphabet : list[str] + List of tokens allowed by the black-box. + """ + return self.alphabet + + def log_transform_recommended(self) -> bool: + """ + Returns whether the black-box recommends log-transforming the targets. + + Returns + -------- + log_transform_recommended : bool + Whether the black-box recommends log-transforming the targets. + """ + return self.log_transform_recommended + + def __str__(self): + return f"BlackBoxInformation(name={self.name}, max_sequence_length={self.max_sequence_length}, aligned={self.aligned}, fixed_length={self.fixed_length}, discrete={self.discrete})" + + def __repr__(self): + return f"" + + def as_dict(self): + return { + "name": self.name, + "max_sequence_length": self.max_sequence_length, + "aligned": self.aligned, + "fixed_length": self.fixed_length, + "deterministic": self.deterministic, + "discrete": self.discrete, + "fidelity": self.fidelity, + "alphabet": self.alphabet, + "log_transform_recommended": self.log_transform_recommended, + "padding_token": self.padding_token, + } diff --git a/src/poli/core/chemistry/tdc_black_box.py b/src/poli/core/chemistry/tdc_isolated_function.py similarity index 77% rename from src/poli/core/chemistry/tdc_black_box.py rename to src/poli/core/chemistry/tdc_isolated_function.py index 6a369872..5b7b2f8b 100644 --- a/src/poli/core/chemistry/tdc_black_box.py +++ b/src/poli/core/chemistry/tdc_isolated_function.py @@ -16,12 +16,13 @@ from tdc import Oracle from poli.core.abstract_black_box import AbstractBlackBox +from poli.core.abstract_isolated_function import AbstractIsolatedFunction from poli.core.problem_setup_information import ProblemSetupInformation from poli.core.util.chemistry.string_to_molecule import translate_selfies_to_smiles -class TDCBlackBox(AbstractBlackBox): +class TDCIsolatedFunction(AbstractIsolatedFunction): """ TDCBlackBox is a class that represents a black box for the TDC (Therapeutics Data Commons) problems. @@ -31,16 +32,6 @@ class TDCBlackBox(AbstractBlackBox): ----------- oracle_name : str The name of the oracle used for computing the docking score. - info : ProblemSetupInformation - An instance of the ProblemSetupInformation class that contains information about the problem setup. - batch_size : int, optional - The batch size for processing multiple inputs in parallel. Defaults to None. - parallelize : bool, optional - Flag indicating whether to parallelize the computation. Defaults to False. - num_workers : int, optional - The number of workers to use for parallel computation. Defaults to None. - evaluation_budget : int, optional - The evaluation budget. Defaults to infinity. from_smiles : bool, optional Flag indicating whether the input molecules are in SMILES format. Defaults to True. @@ -55,16 +46,11 @@ class TDCBlackBox(AbstractBlackBox): def __init__( self, oracle_name: str, - info: ProblemSetupInformation, - batch_size: int = None, - parallelize: bool = False, - num_workers: int = None, - evaluation_budget: int = float("inf"), from_smiles: bool = True, **kwargs_for_oracle, ): """ - Initialize the TDCBlackBox class. + Initialize the TDCIsolatedFunction class. Parameters ---------- @@ -83,11 +69,11 @@ def __init__( **kwargs_for_oracle : dict, optional Additional keyword arguments for the oracle. """ - super().__init__(info, batch_size, parallelize, num_workers, evaluation_budget) + super().__init__() self.oracle = Oracle(name=oracle_name, **kwargs_for_oracle) self.from_smiles = from_smiles - def _black_box(self, x, context=None): + def __call__(self, x, context=None): """ Assuming x is an array of strings, we concatenate them and then diff --git a/src/poli/core/problem.py b/src/poli/core/problem.py new file mode 100644 index 00000000..1d929b35 --- /dev/null +++ b/src/poli/core/problem.py @@ -0,0 +1,52 @@ +""" +Implements an abstract problem. + +Problems are standardized ways of running benchmarks. They are used to +create black boxes and to run optimization algorithms. + +At its core, a problem is a black box with a known setup. This setup +includes the following information: + +- The initial evaluation(s) x0 and y0. +- The fidelity of the black box (e.g., "high" or "low"). +- The black box function and its information (e.g. whether it is + noisy, continuous or discrete, etc.). +- An evaluation budget, which is the maximum number of evaluations + allowed. +""" + +import numpy as np + +from poli.core.abstract_black_box import AbstractBlackBox + + +class Problem: + def __init__( + self, + black_box: AbstractBlackBox, + x0: np.ndarray, + ): + self.black_box: AbstractBlackBox = black_box + self.x0: np.ndarray = x0 + self.black_box_information = black_box.info + self._validate() + + def _validate(self): + if not isinstance(self.black_box, AbstractBlackBox): + raise ValueError("Black box must be an instance of AbstractBlackBox.") + if not isinstance(self.x0, np.ndarray): + raise ValueError("x0 must be a numpy array.") + # TODO: validate whether self.x0 is of the right shape. + + def is_discrete(self): + return self.black_box_information.discrete + + def is_deterministic(self): + return self.black_box_information.deterministic + + def is_continuous(self): + return not self.is_discrete() + + @property + def info(self): + return self.black_box.info diff --git a/src/poli/core/problem_setup_information.py b/src/poli/core/problem_setup_information.py index d7b258de..3897fe53 100644 --- a/src/poli/core/problem_setup_information.py +++ b/src/poli/core/problem_setup_information.py @@ -2,17 +2,16 @@ Implements the problem setup information, which contains the problem information (e.g. alphabet, sequence length...). """ -from typing import List +import numpy as np + +from poli.core.black_box_information import BlackBoxInformation class ProblemSetupInformation: def __init__( self, name: str, - max_sequence_length: int, - aligned: bool, - alphabet: List[str], - log_transform_recommended=False, + black_box_information: BlackBoxInformation, ): """ Initialize the ProblemSetupInformation object. @@ -21,21 +20,9 @@ def __init__( ---------- name : str The problem's name. - max_sequence_length : int - The length of the longest sequence. - aligned : bool - Whether the sequences have been aligned. - alphabet : List[str] - List of characters that may appear. - log_transform_recommended : bool, optional - A recommendation for optimization algorithm whether to log transform the targets. - Default is False. """ self.name = name - self.max_sequence_length = max_sequence_length - self.aligned = aligned - self.alphabet = alphabet - self.log_transform_recommended = log_transform_recommended + self.black_box_information = black_box_information def get_problem_name(self) -> str: """Returns the problem's name. diff --git a/src/poli/core/proteins/foldx_isolated_function.py b/src/poli/core/proteins/foldx_isolated_function.py new file mode 100644 index 00000000..f2ffe51a --- /dev/null +++ b/src/poli/core/proteins/foldx_isolated_function.py @@ -0,0 +1,178 @@ +from typing import Union, List +from pathlib import Path +from time import time +from uuid import uuid4 +from multiprocessing import cpu_count + +import numpy as np + +from poli.core.abstract_isolated_function import AbstractIsolatedFunction +from poli.core.problem_setup_information import ProblemSetupInformation + +from poli.core.util.proteins.pdb_parsing import ( + parse_pdb_as_residue_strings, + parse_pdb_as_residues, +) +from poli.core.util.proteins.foldx import FoldxInterface + +# This is the folder where all the files +# generated by FoldX will be stored. +# Feel free to change it if you want +# to keep the files somewhere else by +# passing tmp_folder to the black box. +# TODO: what happens if the user is on Windows? +DEFAULT_TMP_PATH = Path("/tmp").resolve() + + +class FoldxIsolatedFunction(AbstractIsolatedFunction): + """ + A class representing the FoldxBlackBox, which is used for simulating protein mutations using FoldX. + + Parameters + ----------- + wildtype_pdb_path : Union[Path, List[Path]], required + The path(s) to the wildtype PDB file(s). (default: None) + experiment_id : str, optional + The experiment ID. (default: None) + tmp_folder : Path, optional + The temporary folder path. (default: None) + eager_repair : bool, optional + Flag indicating whether to eagerly repair the PDB files. (default: False) + verbose : bool, optional + Flag indicating whether we print the output from FoldX. (default: False) + + Attributes + ---------- + experiment_id : str + The experiment ID. + tmp_folder : Path + The temporary folder path. + wildtype_pdb_paths : List[Path] + The list of repaired wildtype PDB file paths. + wildtype_residues : List[List[Residue]] + The list of wildtype residues for each PDB file. + wildtype_amino_acids : List[List[str]] + The list of wildtype amino acids for each PDB file. + wildtype_residue_strings : List[str] + The list of wildtype residue strings for each PDB file. + + Methods + ------- + create_working_directory() -> Path: + Creates and returns the working directory path for the black box. + + """ + + def __init__( + self, + wildtype_pdb_path: Union[Path, List[Path]], + experiment_id: str = None, + tmp_folder: Path = None, + eager_repair: bool = False, + verbose: bool = False, + ): + """ + Initialize the FoldxBlackBox. + + Parameters + ----------- + wildtype_pdb_path : Union[Path, List[Path]] + The path(s) to the wildtype PDB file(s). + experiment_id : str, optional + The experiment ID. (default: None) + tmp_folder : Path, optional + The temporary folder path. (default: None) + eager_repair : bool, optional + Flag indicating whether to eagerly repair the PDB files. (default: False) + verbose : bool, optional + Flag indicating whether we print the output from FoldX. (default: False) + """ + # TODO: assert that wildtype_pdb_file is provided + assert wildtype_pdb_path is not None, ( + "Missing required argument wildtype_pdb_file. " + "Did you forget to pass it to create and into the black box?" + ) + self.verbose = verbose + + # Defining the experiment id + if experiment_id is None: + experiment_id = f"{int(time())}_{str(uuid4())[:8]}" + self.experiment_id = experiment_id + + self.tmp_folder = tmp_folder if tmp_folder is not None else DEFAULT_TMP_PATH + + if isinstance(wildtype_pdb_path, str): + wildtype_pdb_path = Path(wildtype_pdb_path.strip()) + + if isinstance(wildtype_pdb_path, Path): + wildtype_pdb_path = [wildtype_pdb_path] + + if isinstance(wildtype_pdb_path, list): + _wildtype_pdb_path = [] + for pdb_file in wildtype_pdb_path: + if isinstance(pdb_file, str): + pdb_file = Path(pdb_file.strip()) + assert isinstance( + pdb_file, Path + ), f"Expected a Path object or a string, but got {type(pdb_file)}." + _wildtype_pdb_path.append(pdb_file) + + wildtype_pdb_path = _wildtype_pdb_path + + # At this point, wildtype_pdb_path is a list of Path objects. + # We need to ensure that these are repaired pdb files. + # We do this by creating a temporary folder and repairing + # the pdbs there. + if eager_repair: + path_for_repairing_pdbs = self.tmp_folder / "foldx_tmp_files_for_repair" + path_for_repairing_pdbs.mkdir(exist_ok=True, parents=True) + foldx_interface_for_repairing = FoldxInterface( + path_for_repairing_pdbs, verbose=self.verbose + ) + + # Re-writing wildtype_pdb_path to be the list of repaired pdb files. + repaired_wildtype_pdb_files = [ + foldx_interface_for_repairing._repair_if_necessary_and_provide_path( + pdb_file + ) + for pdb_file in wildtype_pdb_path + ] + + # At this point, wildtype_pdb_path is a list of Path objects. + self.wildtype_pdb_paths = repaired_wildtype_pdb_files + else: + self.wildtype_pdb_paths = wildtype_pdb_path + + self.wildtype_resiudes = [ + parse_pdb_as_residues(pdb_file) for pdb_file in self.wildtype_pdb_paths + ] + + self.wildtype_amino_acids = [ + parse_pdb_as_residue_strings(pdb_file) + for pdb_file in self.wildtype_pdb_paths + ] + + self.wildtype_residue_strings = [ + "".join(amino_acids) for amino_acids in self.wildtype_amino_acids + ] + + def create_working_directory(self) -> Path: + """ + Create and return the working directory path for the black box. + + Returns + -------- + Path + The path to the working directory. + """ + sub_experiment_id = str(uuid4())[:8] + + working_dir = ( + self.tmp_folder / "foldx_tmp_files" / self.experiment_id / sub_experiment_id + ) + working_dir.mkdir(exist_ok=True, parents=True) + + return working_dir + + def __call__(self, x: np.ndarray, context=None) -> np.ndarray: + raise NotImplementedError diff --git a/src/poli/core/registry.py b/src/poli/core/registry.py index a82eaa17..ecae1ce3 100644 --- a/src/poli/core/registry.py +++ b/src/poli/core/registry.py @@ -1,25 +1,29 @@ """This module contains utilities for registering problems and observers. """ -from typing import List, Union, Dict +from typing import List, Union, Dict, Type import configparser from pathlib import Path import warnings import subprocess +from poli.core.abstract_isolated_function import AbstractIsolatedFunction +from poli.core.abstract_black_box import AbstractBlackBox from poli.core.abstract_problem_factory import AbstractProblemFactory from poli.core.util.abstract_observer import AbstractObserver from poli.core.util.objective_management.make_run_script import ( make_run_script, make_observer_script, + make_isolated_function_script, ) -from poli.objective_repository import AVAILABLE_PROBLEM_FACTORIES, AVAILABLE_OBJECTIVES +# from poli.objective_repository import AVAILABLE_PROBLEM_FACTORIES, AVAILABLE_OBJECTIVES _DEFAULT = "DEFAULT" _OBSERVER = "observer" _RUN_SCRIPT_LOCATION = "run_script_location" +_ISOLATED_FUNCTION_SCRIPT_LOCATION = "isolated_function_script_location" HOME_DIR = Path.home().resolve() (HOME_DIR / ".poli_objectives").mkdir(exist_ok=True) @@ -30,7 +34,7 @@ def set_observer( - observer: AbstractObserver, + observer: Union[AbstractObserver, Type[AbstractObserver]], conda_environment_location: str = None, python_paths: List[str] = None, observer_name: str = None, @@ -60,8 +64,12 @@ def set_observer( ----- The observer script MUST accept port and password as arguments. """ + if isinstance(observer, type): + non_instance_observer = observer + else: + non_instance_observer = observer.__class__ run_script_location = make_observer_script( - observer, conda_environment_location, python_paths + non_instance_observer, conda_environment_location, python_paths ) set_observer_run_script(run_script_location, observer_name=observer_name) @@ -126,10 +134,10 @@ def delete_observer_run_script(observer_name: str = None) -> str: def register_problem( - problem_factory: Union[AbstractProblemFactory, str], + problem_factory: AbstractProblemFactory, conda_environment_name: Union[str, Path] = None, python_paths: List[str] = None, - force: bool = False, + force: bool = True, **kwargs, ): """Registers a problem. @@ -172,12 +180,50 @@ def register_problem( warnings.warn(f"Problem {problem_name} already exists. Overwriting.") run_script_location = make_run_script( - problem_factory, conda_environment_name, python_paths, **kwargs + type(problem_factory), conda_environment_name, python_paths, **kwargs ) config[problem_name][_RUN_SCRIPT_LOCATION] = run_script_location _write_config() +def register_isolated_function( + isolated_function: Union[AbstractBlackBox, AbstractIsolatedFunction], + name: str, + conda_environment_name: Union[str, Path] = None, + python_paths: List[str] = None, + force: bool = True, + **kwargs, +): + if "conda_environment_location" in kwargs: + conda_environment_name = kwargs["conda_environment_location"] + + if not name.endswith("__isolated"): + warnings.warn( + "By convention, the name of the isolated function should end with '__isolated'. " + "This is to distinguish it from the original function. " + ) + + if name not in config.sections(): + config.add_section(name) + elif not force: + # If force is false, we warn the user and ask for confirmation + user_input = input( + f"Black box {name} has already been registered. " + f"Do you want to overwrite it? (y/[n]) " + ) + if user_input.lower() != "y": + warnings.warn(f"Black box {name} already exists. Not overwriting.") + return + + warnings.warn(f"Black box {name} already exists. Overwriting.") + + isolated_function_script_location = make_isolated_function_script( + isolated_function, conda_environment_name, python_paths, **kwargs + ) + config[name][_ISOLATED_FUNCTION_SCRIPT_LOCATION] = isolated_function_script_location + _write_config() + + def register_problem_from_repository(name: str, quiet: bool = False): """Registers a problem from the repository. @@ -293,64 +339,6 @@ def delete_problem(problem_name: str): _write_config() -def get_problems(only_available: bool = False) -> List[str]: - """Returns a list of registered problems. - - Parameters - ---------- - only_available : bool - Whether to only include the problems that can be imported directly. - - Returns - ------- - problem_list: List[str] - A list of registered problems. - - Notes - ----- - If only_available is False, the problems from the repository will be - included in the list. Otherwise, only the problems registered by the user/readily available - will be included. - """ - problems = [ - name for name in config.sections() if "run_script_location" in config[name] - ] - - # problems.remove(_DEFAULT) # no need to remove default section - - # We also pad the get_problems() with the problems - # the user can import already without any problem, - # i.e. the AVAILABLE_PROBLEM_FACTORIES in the - # objective_repository - available_problems = list(AVAILABLE_PROBLEM_FACTORIES.keys()) - - if not only_available: - # We include the problems that the user _could_ - # install from the repo. These are available in the - # AVAILABLE_OBJECTIVES list. - available_problems += AVAILABLE_OBJECTIVES - - problems = sorted(list(set(problems + available_problems))) - - return problems - - -def get_problem_factories() -> Dict[str, AbstractProblemFactory]: - """ - Returns a dictionary with the problem factories - - Returns - ------- - problem_factories: Dict[str, AbstractProblemFactory] - A dictionary with the problem factories that are available. - """ - return AVAILABLE_PROBLEM_FACTORIES - - def _write_config(): with open(config_file, "w+") as configfile: config.write(configfile) - - -if __name__ == "__main__": - get_problems() diff --git a/src/poli/core/util/files/download_files_from_github.py b/src/poli/core/util/files/download_files_from_github.py index dbb8e71b..6da247f0 100644 --- a/src/poli/core/util/files/download_files_from_github.py +++ b/src/poli/core/util/files/download_files_from_github.py @@ -12,7 +12,7 @@ import os from pathlib import Path -from github import Github, GithubException +from github import Github, GithubException, BadCredentialsException from github.ContentFile import ContentFile from github.Repository import Repository @@ -107,7 +107,13 @@ def download_file_from_github_repository( https://docs.github.com/en/authentication/keeping-your-account-and-data-secure/managing-your-personal-access-tokens#creating-a-fine-grained-personal-access-token """ github = Github(login_or_token=os.environ.get("GITHUB_TOKEN_FOR_POLI")) - repository = github.get_repo(repository_name) + + try: + repository = github.get_repo(repository_name) + except BadCredentialsException as e: + raise ValueError( + "Your token has likely expired. Please set a new token following the instructions here: https://docs.github.com/en/authentication/keeping-your-account-and-data-secure/managing-your-personal-access-tokens#creating-a-fine-grained-personal-access-token" + ) from e if commit_sha is None: commit_sha = get_sha_for_tag(repository, tag) @@ -208,6 +214,10 @@ def _save_file_content_from_github( if file_content.content: file_data = base64.b64decode(file_content.content) file_out.write(file_data) + elif file_content.download_url: + import requests + + file_out.write(requests.get(file_content.download_url).content) except (GithubException, IOError, ValueError) as exc: if strict: diff --git a/src/poli/core/util/isolation/__init__.py b/src/poli/core/util/isolation/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/src/poli/core/util/isolation/external_black_box.py b/src/poli/core/util/isolation/external_black_box.py new file mode 100644 index 00000000..c534501a --- /dev/null +++ b/src/poli/core/util/isolation/external_black_box.py @@ -0,0 +1,133 @@ +from typing import Any + +from poli.core.abstract_black_box import AbstractBlackBox +from poli.core.black_box_information import BlackBoxInformation +from poli.core.util.inter_process_communication.process_wrapper import ProcessWrapper + + +class ExternalBlackBox(AbstractBlackBox): + """An external version of the black-box function to be instantiated in isolated processes.""" + + def __init__(self, process_wrapper: ProcessWrapper): + """ + Initialize the ExternalBlackBox object. + + Parameters + ---------- + info : ProblemSetupInformation + The information about the problem. + process_wrapper : ProcessWrapper + The process wrapper to communicate with the objective process. + """ + # We don't need to pass the kwargs to the parent class, + # because we overwrite the __getattr__ method to communicate + # with the isolated objective process. + super().__init__() + self.process_wrapper = process_wrapper + + def _black_box(self, x, context=None): + """ + Evaluates the black-box function. + + In this external black-box, the evaluation is done by sending a message + to the objective process and waiting for the response. The interprocess + communication is handled by the ProcessWrapper class, which maintains + an isolated process in which a black-box function runs with, potentially, + a completely different python executable (e.g. inside another conda + environment). + + Parameters + ---------- + x : np.ndarray + The input data points. + context : object + Additional context for the observation. + + Returns + ------- + y : np.ndarray + The output data points. + """ + self.process_wrapper.send(["QUERY", x, context]) + msg_type, *val = self.process_wrapper.recv() + if msg_type == "EXCEPTION": + e, traceback_ = val + print(traceback_) + raise e + elif msg_type == "QUERY": + y = val[0] + + return y + else: + raise ValueError( + f"Internal error: received {msg_type} when expecting QUERY or EXCEPTION" + ) + + @property + def info(self) -> BlackBoxInformation: + """The information about the black-box function.""" + self.process_wrapper.send(["ATTRIBUTE", "info"]) + msg_type, *msg = self.process_wrapper.recv() + if msg_type == "EXCEPTION": + e, traceback_ = msg + print(traceback_) + raise e + else: + assert msg_type == "ATTRIBUTE" + attribute = msg[0] + return attribute + + def terminate(self): + """Terminates the external black box.""" + # terminate objective process + if self.process_wrapper is not None: + try: + self.process_wrapper.send(["QUIT", None]) + self.process_wrapper.close() # clean up connection + except AttributeError: + # This means that the process has already been terminated + pass + self.process_wrapper = None + # terminate observer + if self.observer is not None: + try: + self.observer.finish() + self.observer = None + except: + pass + + def __getattr__(self, __name: str) -> Any: + """Gets an attribute from the underlying black-box function. + + Asks for the attribute of the underlying + black-box function by sending a message + to the process w. the msg_type "ATTRIBUTE". + + Parameters + ---------- + __name : str + The name of the attribute. + + Returns + ------- + attribute : Any + The attribute of the underlying black-box function. + """ + if __name == "process_wrapper": + return self.process_wrapper + self.process_wrapper.send(["ATTRIBUTE", __name]) + msg_type, *msg = self.process_wrapper.recv() + if msg_type == "EXCEPTION": + e, traceback_ = msg + print(traceback_) + raise e + else: + assert msg_type == "ATTRIBUTE" + attribute = msg[0] + return attribute + + def __del__(self): + self.terminate() + + def __exit__(self, exc_type, exc_val, exc_tb): + return self.terminate() diff --git a/src/poli/core/util/isolation/external_function.py b/src/poli/core/util/isolation/external_function.py new file mode 100644 index 00000000..ea76807f --- /dev/null +++ b/src/poli/core/util/isolation/external_function.py @@ -0,0 +1,107 @@ +from typing import Any + +from poli.core.abstract_isolated_function import AbstractIsolatedFunction +from poli.core.util.inter_process_communication.process_wrapper import ProcessWrapper + + +class ExternalFunction(AbstractIsolatedFunction): + """An external version of the black-box function to be instantiated in isolated processes.""" + + def __init__(self, process_wrapper: ProcessWrapper): + """ + Initialize the ExternalBlackBox object. + + Parameters + ---------- + process_wrapper : ProcessWrapper + The process wrapper to communicate with the isolated function process. + """ + # We don't need to pass the kwargs to the parent class, + # because we overwrite the __getattr__ method to communicate + # with the isolated objective process. + super().__init__() + self.process_wrapper = process_wrapper + + def __call__(self, x, context=None): + """ + Evaluates the black-box function. + + In this external black-box, the evaluation is done by sending a message + to the objective process and waiting for the response. The interprocess + communication is handled by the ProcessWrapper class, which maintains + an isolated process in which a black-box function runs with, potentially, + a completely different python executable (e.g. inside another conda + environment). + + Parameters + ---------- + x : np.ndarray + The input data points. + context : object + Additional context for the observation. + + Returns + ------- + y : np.ndarray + The output data points. + """ + self.process_wrapper.send(["QUERY", x, context]) + msg_type, *val = self.process_wrapper.recv() + if msg_type == "EXCEPTION": + e, traceback_ = val + print(traceback_) + raise e + elif msg_type == "QUERY": + y = val[0] + + return y + else: + raise ValueError( + f"Internal error: received {msg_type} when expecting QUERY or EXCEPTION" + ) + + def terminate(self): + """Terminates the external black box.""" + # terminate objective process + if self.process_wrapper is not None: + try: + self.process_wrapper.send(["QUIT", None]) + self.process_wrapper.close() # clean up connection + except AttributeError: + # This means that the process has already been terminated + pass + self.process_wrapper = None + + def __getattr__(self, __name: str) -> Any: + """Gets an attribute from the underlying isolated function. + + Asks for the attribute of the underlying + isolated function by sending a message + to the process w. the msg_type "ATTRIBUTE". + + Parameters + ---------- + __name : str + The name of the attribute. + + Returns + ------- + attribute : Any + The attribute of the underlying black-box function. + """ + self.process_wrapper.send(["ATTRIBUTE", __name]) + msg_type, *msg = self.process_wrapper.recv() + if msg_type == "EXCEPTION": + e, traceback_ = msg + print(traceback_) + raise e + else: + assert msg_type == "ATTRIBUTE" + attribute = msg[0] + return attribute + + def __del__(self): + self.terminate() + + def __exit__(self, exc_type, exc_val, exc_tb): + return self.terminate() diff --git a/src/poli/core/util/isolation/instancing.py b/src/poli/core/util/isolation/instancing.py new file mode 100644 index 00000000..66ff8db6 --- /dev/null +++ b/src/poli/core/util/isolation/instancing.py @@ -0,0 +1,296 @@ +from pathlib import Path +import configparser +import subprocess +import warnings + +import logging +from poli.core.registry import ( + _DEFAULT, + _OBSERVER, + _RUN_SCRIPT_LOCATION, + _ISOLATED_FUNCTION_SCRIPT_LOCATION, +) + +# from poli.objective_repository import AVAILABLE_OBJECTIVES +from poli.core.util.inter_process_communication.process_wrapper import ProcessWrapper + +from .external_black_box import ExternalBlackBox +from .external_function import ExternalFunction + +HOME_DIR = Path.home().resolve() +(HOME_DIR / ".poli_objectives").mkdir(exist_ok=True) + +config_file = str(HOME_DIR / ".poli_objectives" / "config.rc") +config = configparser.ConfigParser(defaults={_OBSERVER: ""}) +ls = config.read(config_file) + + +def load_config(): + """Loads the configuration file containing which objectives are registered. + + Returns + ------- + config : configparser.ConfigParser + The configuration file. + + """ + HOME_DIR = Path.home().resolve() + config_file = str(HOME_DIR / ".poli_objectives" / "config.rc") + config = configparser.ConfigParser(defaults={_OBSERVER: ""}) + _ = config.read(config_file) + + return config + + +def __register_isolated_function_from_repository(name: str, quiet: bool = False): + """Registers a problem from the repository. + + This function takes a problem name, and registers it. The problem name + corresponds to a folder inside the objective_repository folder. The + function will: + 1. create the environment from the yaml file + 2. run the file from said enviroment (since we can't + import the factory: it may have dependencies that are + not installed) + + Parameters + ---------- + name : str + The name of the problem to be registered. + quiet : bool, optional + If True, we squelch the feedback about environment creation and + problem registration, by default False. + """ + # the name is actually the folder inside + # poli/objective_repository, so we need + # to + # 1. create the environment from the yaml file + # 2. run the file from said enviroment (since + # we can't import the factory: it may have + # dependencies that are not installed) + assert name.endswith( + "__isolated" + ), "By convention, the names of isolated functions always end with '__isolated'" + + # Load up the environment name + PATH_TO_REPOSITORY = ( + Path(__file__).parent.parent.parent.parent / "objective_repository" + ).resolve() + + file_to_isolate = "isolated_function.py" + name_without_isolated = name.replace("__isolated", "") + + with open(PATH_TO_REPOSITORY / name_without_isolated / "environment.yml", "r") as f: + # This is a really crude way of doing this, + # but it works. We should probably use a + # yaml parser instead, but the idea is to keep + # the dependencies to a minimum. + yml = f.read() + lines = yml.split("\n") + conda_env_name_line = lines[0] + assert conda_env_name_line.startswith("name:"), ( + "The first line of the environment.yml file " + "should be the name of the environment" + ) + env_name = lines[0].split(":")[1].strip() + + # Moreover, we should only be doing this + # if the problem is not already registered. + # TODO: do we? + # if name in config.sections(): + + # warnings.warn(f"Problem {name} already registered. Skipping") + # return + + # 1. create the environment from the yaml file + if not quiet: + print( + f"poli 🧪: creating environment {env_name} from {name_without_isolated}/environment.yml" + ) + try: + subprocess.run( + " ".join( + [ + "conda", + "env", + "create", + "-f", + str(PATH_TO_REPOSITORY / name_without_isolated / "environment.yml"), + ] + ), + shell=True, + check=True, + capture_output=True, + ) + except subprocess.CalledProcessError as e: + if "already exists" in e.stderr.decode(): + if not quiet: + print(f"poli 🧪: {env_name} already exists.") + # warnings.warn(f"Environment {env_name} already exists. Will not create it.") + else: + raise e + + # 2. run the file from said enviroment (since + # we can't import the factory: it may have + # dependencies that are not installed) + + # Running the file + file_to_run = PATH_TO_REPOSITORY / name_without_isolated / file_to_isolate + command = " ".join(["conda", "run", "-n", env_name, "python", str(file_to_run)]) + # warnings.warn("Running the following command: %s. " % command) + + if not quiet: + print(f"poli 🧪: running registration of {name} from environment {env_name}") + try: + subprocess.run(command, check=True, shell=True, capture_output=True) + except subprocess.CalledProcessError as e: + raise RuntimeError( + f"Found error when running {file_to_run} from environment {env_name}: \n" + f"{e.stderr.decode()}" + ) + + +def register_isolated_function_if_available( + name: str, force_register: bool = True, quiet: bool = False +): + """Registers the objective function if it is available in the repository. + + If the objective function is not available in the repository, + then we raise an error. If it is available, then we ask the + user for confirmation to register it. If the user confirms, + then we register it. Otherwise, we raise an error. + + Parameters + ---------- + name : str + The name of the objective function. This corresponds to + the folder name inside the objective repository. If the + name contains a `__isolated`, then it is assumed + that the name refers to an internal file called + `isolated_function.py`. + force_register : bool, optional + If True, then the objective function is registered without asking + for confirmation, overwriting any previous registration. By default, + it is True. + quiet : bool, optional + If True, we squelch the messages giving feedback about the creation process. + By default, it is False. + """ + config = load_config() + if name not in config: + # if name not in AVAILABLE_OBJECTIVES: + # raise ValueError( + # f"Objective function '{name}' is not registered, " + # "and it is not available in the repository." + # ) + + # At this point, we know that the function is available + # in the repository + if force_register: + # Then we install it. + answer = "y" + else: + # We ask the user for their confirmation + answer = input( + f"Objective function '{name}' is not registered, " + "but it is available in the repository. Do you " + "want to install it? (y/[n]): " + ) + + if answer == "y": + # Register problem + logging.debug(f"poli 🧪: Registered the black box from the repository.") + __register_isolated_function_from_repository(name, quiet=quiet) + # Refresh the config + config = load_config() + else: + raise ValueError( + f"Objective function '{name}' won't be registered. Aborting." + ) + + +def __create_function_as_isolated_process( + name: str, + seed: int = None, + quiet: bool = False, + **kwargs_for_isolated_function, +) -> ExternalFunction: + """Creates the objective function as an isolated process. + + If the problem is registered, we create it as an isolated + process. Otherwise, we raise an error. That is, this function + expects the problem to be registered. + + Parameters + ---------- + name : str + The name of the objective function. + seed : int, optional + The seed value for random number generation. + quiet : bool, optional + If True, we squelch the messages giving feedback about the creation process. + By default, it is False. + **kwargs_for_factory : dict, optional + Additional keyword arguments for the factory. + """ + config = load_config() + if name not in config: + raise ValueError( + f"Objective function '{name.replace('__isolated', '')}' is not registered. " + ) + + if not quiet: + print( + f"poli 🧪: Starting the function {name.replace('__isolated', '')} as an isolated process." + ) + + process_wrapper = ProcessWrapper( + config[name][_ISOLATED_FUNCTION_SCRIPT_LOCATION], **kwargs_for_isolated_function + ) + # TODO: add signal listener that intercepts when proc ends + # wait for connection from objective process + # TODO: potential (unlikely) race condition! (process might try to connect before listener is ready!) + # TODO: We could be sending all the kwargs for the black box here. + process_wrapper.send(("SETUP", seed, kwargs_for_isolated_function)) + + msg_type, *msg = process_wrapper.recv() + if msg_type == "SETUP": + # Then the instance of the black box + # was correctly set-up. + pass + elif msg_type == "EXCEPTION": + e, tb = msg + print(tb) + raise e + else: + raise ValueError( + f"Internal error: received {msg_type} when expecting SETUP or EXCEPTION" + ) + + f = ExternalFunction(process_wrapper) + + return f + + +def instance_function_as_isolated_process( + name: str, + seed: int = None, + quiet: bool = False, + force_register: bool = True, + **kwargs_for_black_box, +) -> ExternalFunction: + # Register the problem + register_isolated_function_if_available( + name=name, force_register=force_register, quiet=quiet + ) + + # Create the external process wrapper + f = __create_function_as_isolated_process( + name=name, + seed=seed, + quiet=quiet, + **kwargs_for_black_box, + ) + + # return it. + return f diff --git a/src/poli/core/util/isolation/isolated_black_box.py b/src/poli/core/util/isolation/isolated_black_box.py new file mode 100644 index 00000000..703860ab --- /dev/null +++ b/src/poli/core/util/isolation/isolated_black_box.py @@ -0,0 +1,20 @@ +from poli.core.abstract_black_box import AbstractBlackBox + + +class IsolatedBlackBox(AbstractBlackBox): + def __init__( + self, + name: str = None, + batch_size: int = None, + parallelize: bool = False, + num_workers: int = None, + evaluation_budget: int = float("inf"), + **kwargs_for_black_box, + ): + + super().__init__( + batch_size=batch_size, + parallelize=parallelize, + num_workers=num_workers, + evaluation_budget=evaluation_budget, + ) diff --git a/src/poli/core/util/objective_management/make_run_script.py b/src/poli/core/util/objective_management/make_run_script.py index ee02fbda..4fd11590 100644 --- a/src/poli/core/util/objective_management/make_run_script.py +++ b/src/poli/core/util/objective_management/make_run_script.py @@ -1,7 +1,7 @@ """This module contains utilities for creating run scripts for problems and observers. """ -from typing import List, Union +from typing import List, Union, Type from pathlib import Path import os import sys @@ -9,10 +9,13 @@ import inspect import stat -from poli import objective -from poli.objective import ADDITIONAL_IMPORT_SEARCH_PATHES_KEY +from poli import external_problem_factory_script +from poli import external_isolated_function_script +from poli.external_problem_factory_script import ADDITIONAL_IMPORT_SEARCH_PATHES_KEY from poli.core.util import observer_wrapper from poli.core.abstract_problem_factory import AbstractProblemFactory +from poli.core.abstract_black_box import AbstractBlackBox +from poli.core.abstract_isolated_function import AbstractIsolatedFunction from poli.core.util.abstract_observer import AbstractObserver # By default, we will store the run scripts inside the @@ -22,8 +25,41 @@ RUN_SCRIPTS_FOLDER = HOME_DIR / ".poli_objectives" +def make_isolated_function_script( + isolated_function: AbstractIsolatedFunction, + conda_environment_name: Union[str, Path] = None, + python_paths: List[str] = None, + cwd=None, + **kwargs, +): + """ + Create a script to run the given black box, returning its location. + + Parameters + ---------- + black_box : AbstractBlackBox + The black box object to be executed. + conda_environment_name : str or Path, optional + The conda environment to activate before running the black box. + python_paths : List[str], optional + Additional Python paths to be added before running the black box. + cwd : str or Path, optional + The current working directory for the script execution. + + Returns + ------- + run_script: str + The path to the generated script. + + """ + command = inspect.getfile(external_isolated_function_script) + return _make_run_script( + command, isolated_function, conda_environment_name, python_paths, cwd, **kwargs + ) + + def make_run_script( - problem_factory: AbstractProblemFactory, + problem_factory: Type[AbstractProblemFactory], conda_environment_name: Union[str, Path] = None, python_paths: List[str] = None, cwd=None, @@ -49,14 +85,14 @@ def make_run_script( run_script: str The generated run script. """ - command = inspect.getfile(objective) + command = inspect.getfile(external_problem_factory_script) return _make_run_script( command, problem_factory, conda_environment_name, python_paths, cwd, **kwargs ) def make_observer_script( - observer: AbstractObserver, + observer: Type[AbstractObserver], conda_environment: Union[str, Path] = None, python_paths: List[str] = None, cwd=None, @@ -85,9 +121,20 @@ def make_observer_script( return _make_run_script(command, observer, conda_environment, python_paths, cwd) +def _make_black_box_script( + command: str, + command_for_instancing_the_black_box: str, + conda_environment_name: Union[str, Path], + python_paths: List[str], + cwd=None, +): + # TODO: implement in such a way that + ... + + def _make_run_script( command: str, - instantiated_object, + non_instantiated_object, conda_environment_name: Union[str, Path], python_paths: List[str], cwd=None, @@ -119,10 +166,11 @@ def _make_run_script( if cwd is None: cwd = str(os.getcwd()) - class_object = instantiated_object.__class__ + # class_object = instantiated_object.__class__ + class_object = non_instantiated_object problem_factory_name = class_object.__name__ # TODO: potential vulnerability? factory_location = inspect.getfile(class_object) - package_name = inspect.getmodule(instantiated_object).__name__ + package_name = inspect.getmodule(non_instantiated_object).__name__ if package_name == "__main__": package_name = basename(factory_location)[:-3] diff --git a/src/poli/core/util/observer_wrapper.py b/src/poli/core/util/observer_wrapper.py index 004ab51e..e5e02c7b 100644 --- a/src/poli/core/util/observer_wrapper.py +++ b/src/poli/core/util/observer_wrapper.py @@ -7,7 +7,10 @@ from poli.core.util.abstract_observer import AbstractObserver from poli.core.util.inter_process_communication.process_wrapper import get_connection -from poli.objective import dynamically_instantiate, parse_factory_kwargs +from poli.external_problem_factory_script import ( + dynamically_instantiate, + parse_factory_kwargs, +) def start_observer_process(observer_name, port: int, password: str): diff --git a/src/poli/external_isolated_function_script.py b/src/poli/external_isolated_function_script.py new file mode 100644 index 00000000..155e13ab --- /dev/null +++ b/src/poli/external_isolated_function_script.py @@ -0,0 +1,181 @@ +"""Executable script used for isolation of objective factories and functions. + +The equivalent of objective, but for isolated black boxes instead of problem factories. +""" + +import logging +import os +import sys +import argparse +import traceback + +from poli.core.abstract_isolated_function import AbstractIsolatedFunction +from poli.core.util.inter_process_communication.process_wrapper import get_connection +from poli.core.util.seeding import seed_python_numpy_and_torch + + +ADDITIONAL_IMPORT_SEARCH_PATHES_KEY = "ADDITIONAL_IMPORT_PATHS" + + +def parse_factory_kwargs(factory_kwargs: str) -> dict: + """Parses the factory kwargs passed to the objective function. + + Parameters + ---------- + factory_kwargs : str + The string containing the factory kwargs (see ProcessWrapper + for details about how this factory_kwargs strings is built). + + Returns + ------- + kwargs : dict + A dictionary containing the factory kwargs, parsed from the string. + """ + if factory_kwargs == "": + # Then the user didn't pass any arguments + kwargs = {} + else: + factory_kwargs = factory_kwargs.split() + kwargs = {} + for item in factory_kwargs: + item = item.strip("--") + key, value = item.split("=") + if value.startswith("list:"): + # Then we assume that the value was a list + value = value.strip("list:") + value = value.split(",") + elif value.startswith("int:"): + value = int(value.strip("int:")) + elif value.startswith("float:"): + if value == "float:inf": + value = float("inf") + elif value == "float:-inf": + value = float("-inf") + else: + value = float(value.strip("float:")) + elif value.startswith("bool:"): + value = value.strip("bool:") == "True" + elif value.startswith("none:"): + value = None + + kwargs[key] = value + + return kwargs + + +def dynamically_instantiate(obj: str, **kwargs): + """Dynamically instantiates an object from a string. + + This function is used internally to instantiate objective + factories dynamically, inside isolated processes. It is + also used to instantiate external observers. + + Parameters + ---------- + obj : str + The string containing the name of the object to be instantiated. + **kwargs : dict + The keyword arguments to be passed to the object constructor. + """ + # FIXME: this method opens up a serious security vulnerability + # TODO: possible alternative: importlib + # TODO: another possible alternative: hydra + # sys.path.append(os.getcwd()) + sys.path.extend(os.environ[ADDITIONAL_IMPORT_SEARCH_PATHES_KEY].split(":")) + # sys.path.extend(os.environ['PYTHONPATH'].split(':')) + last_dot = obj.rfind(".") + + command = ( + "from " + + obj[:last_dot] + + " import " + + obj[last_dot + 1 :] + + " as DynamicObject" + ) + try: + exec(command) + instantiated_object = eval("DynamicObject")(**kwargs) + except ImportError as e: + logging.fatal(f"Path: {os.environ['PATH']}") + logging.fatal(f"Python path: {sys.path}") + logging.fatal(f"Path: {os.environ[ADDITIONAL_IMPORT_SEARCH_PATHES_KEY]}") + if "PYTHONPATH" in os.environ.keys(): + logging.fatal(f"Path: {os.environ['PYTHONPATH']}") + else: + logging.fatal("PYTHONPATH is not part of the environment variables.") + raise e + return instantiated_object + + +def run(objective_name: str, port: int, password: str) -> None: + """Starts an objective function listener loop to wait for requests. + + Parameters + ---------- + factory_kwargs : str + The string containing the factory kwargs (see ProcessWrapper + for details about how this factory_kwargs strings is built). + objective_name : str + The name of the objective function to be instantiated. + port : int + The port number for the connection with the mother process. + password : str + The password for the connection with the mother process. + """ + # kwargs = parse_factory_kwargs(factory_kwargs) + + # make connection with the mother process + conn = get_connection(port, password) + + # TODO: We could be receiving the kwargs for the factory here. + msg_type, seed, kwargs_for_function = conn.recv() + + if seed is not None: + seed_python_numpy_and_torch(seed) + + # dynamically load objective function module + # At this point, the black box objective function + # is exactly the same as the one used in the + # registration (?). + try: + f: AbstractIsolatedFunction = dynamically_instantiate( + objective_name, **kwargs_for_function + ) + + # give mother process the signal that we're ready + conn.send(["SETUP", None]) + except Exception as e: + tb = traceback.format_exc() + conn.send(["EXCEPTION", e, tb]) + raise e + + # now wait for objective function calls + while True: + msg_type, *msg = conn.recv() + + if msg_type == "QUIT": + break + try: + if msg_type == "QUERY": + x, context = msg + y = f(x, context=context) + conn.send(["QUERY", y]) + elif msg_type == "ATTRIBUTE": + attribute = getattr(f, msg[0]) + conn.send(["ATTRIBUTE", attribute]) + except Exception as e: + tb = traceback.format_exc() + conn.send(["EXCEPTION", e, tb]) + + # conn.close() + # exit() # kill other threads, and close file handles + + +if __name__ == "__main__": + parser = argparse.ArgumentParser() + parser.add_argument("--objective-name", required=True) + parser.add_argument("--port", required=True, type=int) + parser.add_argument("--password", required=True, type=str) + + args, factory_kwargs = parser.parse_known_args() + run(args.objective_name, args.port, args.password) diff --git a/src/poli/objective.py b/src/poli/external_problem_factory_script.py similarity index 97% rename from src/poli/objective.py rename to src/poli/external_problem_factory_script.py index 4564674d..a68843ef 100644 --- a/src/poli/objective.py +++ b/src/poli/external_problem_factory_script.py @@ -135,10 +135,11 @@ def run(factory_kwargs: str, objective_name: str, port: int, password: str) -> N objective_factory: AbstractProblemFactory = dynamically_instantiate( objective_name ) - f, x0, y0 = objective_factory.create(**kwargs) + problem = objective_factory.create(**kwargs) + f, x0 = problem.black_box, problem.x0 # give mother process the signal that we're ready - conn.send(["SETUP", x0, y0, objective_factory.get_setup_information()]) + conn.send(["SETUP", x0]) except Exception as e: tb = traceback.format_exc() conn.send(["EXCEPTION", e, tb]) diff --git a/src/poli/objective_factory.py b/src/poli/objective_factory.py index f29ab076..d445e688 100644 --- a/src/poli/objective_factory.py +++ b/src/poli/objective_factory.py @@ -18,6 +18,8 @@ ) from poli.core.util.abstract_observer import AbstractObserver from poli.core.util.inter_process_communication.process_wrapper import ProcessWrapper +from poli.core.util.isolation.external_black_box import ExternalBlackBox +from poli.core.problem import Problem from poli.objective_repository import AVAILABLE_OBJECTIVES, AVAILABLE_PROBLEM_FACTORIES @@ -39,116 +41,7 @@ def load_config(): return config -class ExternalBlackBox(AbstractBlackBox): - """An external version of the black-box function to be instantiated in isolated processes.""" - - def __init__(self, info: ProblemSetupInformation, process_wrapper: ProcessWrapper): - """ - Initialize the ExternalBlackBox object. - - Parameters - ---------- - info : ProblemSetupInformation - The information about the problem. - process_wrapper : ProcessWrapper - The process wrapper to communicate with the objective process. - """ - super().__init__(info) - self.process_wrapper = process_wrapper - - def _black_box(self, x, context=None): - """ - Evaluates the black-box function. - - In this external black-box, the evaluation is done by sending a message - to the objective process and waiting for the response. The interprocess - communication is handled by the ProcessWrapper class, which maintains - an isolated process in which a black-box function runs with, potentially, - a completely different python executable (e.g. inside another conda - environment). - - Parameters - ---------- - x : np.ndarray - The input data points. - context : object - Additional context for the observation. - - Returns - ------- - y : np.ndarray - The output data points. - """ - self.process_wrapper.send(["QUERY", x, context]) - msg_type, *val = self.process_wrapper.recv() - if msg_type == "EXCEPTION": - e, traceback_ = val - print(traceback_) - raise e - elif msg_type == "QUERY": - y = val[0] - - return y - else: - raise ValueError( - f"Internal error: received {msg_type} when expecting QUERY or EXCEPTION" - ) - - def terminate(self): - """Terminates the external black box.""" - # terminate objective process - if self.process_wrapper is not None: - try: - self.process_wrapper.send(["QUIT", None]) - self.process_wrapper.close() # clean up connection - except AttributeError: - # This means that the process has already been terminated - pass - self.process_wrapper = None - # terminate observer - if self.observer is not None: - try: - self.observer.finish() - self.observer = None - except: - pass - - def __getattr__(self, __name: str) -> Any: - """Gets an attribute from the underlying black-box function. - - Asks for the attribute of the underlying - black-box function by sending a message - to the process w. the msg_type "ATTRIBUTE". - - Parameters - ---------- - __name : str - The name of the attribute. - - Returns - ------- - attribute : Any - The attribute of the underlying black-box function. - """ - self.process_wrapper.send(["ATTRIBUTE", __name]) - msg_type, *msg = self.process_wrapper.recv() - if msg_type == "EXCEPTION": - e, traceback_ = msg - print(traceback_) - raise e - else: - assert msg_type == "ATTRIBUTE" - attribute = msg[0] - return attribute - - def __del__(self): - self.terminate() - - def __exit__(self, exc_type, exc_val, exc_tb): - return self.terminate() - - -def __create_from_repository( +def __create_problem_from_repository( name: str, seed: int = None, batch_size: int = None, @@ -191,7 +84,7 @@ def __create_from_repository( ) problem_factory: AbstractProblemFactory = AVAILABLE_PROBLEM_FACTORIES[name]() - f, x0, y0 = problem_factory.create( + problem = problem_factory.create( seed=seed, batch_size=batch_size, parallelize=parallelize, @@ -201,12 +94,12 @@ def __create_from_repository( ) if observer is not None: - f.set_observer(observer) + problem.black_box.set_observer(observer) - return f, x0, y0 + return problem -def __create_as_isolated_process( +def __create_problem_as_isolated_process( name: str, seed: int = None, batch_size: int = None, @@ -215,7 +108,7 @@ def __create_as_isolated_process( evaluation_budget: int = float("inf"), quiet: bool = False, **kwargs_for_factory, -) -> Tuple[AbstractBlackBox, np.ndarray, np.ndarray]: +) -> Problem: """Creates the objective function as an isolated process. If the problem is registered, we create it as an isolated @@ -256,7 +149,7 @@ def __create_as_isolated_process( kwargs_for_factory["evaluation_budget"] = evaluation_budget if not quiet: - print(f"poli 🧪: starting the isolated objective process.") + print(f"poli 🧪: Starting the problem {name} as an isolated objective process.") process_wrapper = ProcessWrapper( config[name][_RUN_SCRIPT_LOCATION], **kwargs_for_factory @@ -271,7 +164,7 @@ def __create_as_isolated_process( if msg_type == "SETUP": # Then the instance of the abstract factory # was correctly set-up, and - x0, y0, problem_information = msg + x0 = msg[0] elif msg_type == "EXCEPTION": e, tb = msg print(tb) @@ -281,9 +174,13 @@ def __create_as_isolated_process( f"Internal error: received {msg_type} when expecting SETUP or EXCEPTION" ) - f = ExternalBlackBox(problem_information, process_wrapper) + f = ExternalBlackBox(process_wrapper) + external_problem = Problem( + black_box=f, + x0=x0, + ) - return f, x0, y0 + return external_problem def __register_objective_if_available( @@ -355,7 +252,7 @@ def create( evaluation_budget: int = float("inf"), quiet: bool = False, **kwargs_for_factory, -) -> Tuple[ProblemSetupInformation, AbstractBlackBox, np.ndarray, np.ndarray, object]: +) -> Problem: """ Instantiantes a black-box function by calling the `create` method of the associated factory. @@ -394,20 +291,16 @@ def create( Returns ------- - f : AbstractBlackBox - The black-box function. - x0 : np.ndarray - The initial x values. - y0 : np.ndarray - The initial y values. + problem : AbstractProblem + The black-box function, initial value, and related information. """ # If the user can run it with the envionment they currently # have, then we do not need to install it. if name in AVAILABLE_PROBLEM_FACTORIES and not force_isolation: if not quiet: - print(f"poli 🧪: Creating the objective from the repository.") + print(f"poli 🧪: Creating the objective {name} from the repository.") - f, x0, y0 = __create_from_repository( + problem = __create_problem_from_repository( name, seed=seed, batch_size=batch_size, @@ -420,13 +313,17 @@ def create( if observer is not None: if not quiet: print(f"poli 🧪: initializing the observer.") + + # TODO: Should we be evaluating y0 here? + x0 = problem.x0 + y0 = problem.black_box(x0) observer_info = observer.initialize_observer( - f.info, observer_init_info, x0, y0, seed + problem.black_box.info, observer_init_info, x0, y0, seed ) - f.set_observer(observer) - f.set_observer_info(observer_info) + problem.black_box.set_observer(observer) + problem.black_box.set_observer_info(observer_info) - return f, x0, y0 + return problem # Check if the name is indeed registered, or # available in the objective repository @@ -435,8 +332,8 @@ def create( # At this point, we know the name is registered. # Thus, we should be able to start it as an isolated process if not quiet: - print(f"poli 🧪: creating an isolated black box function.") - f, x0, y0 = __create_as_isolated_process( + print(f"poli 🧪: Creating an isolated problem ({name}).") + problem = __create_problem_as_isolated_process( name, seed=seed, batch_size=batch_size, @@ -446,18 +343,25 @@ def create( quiet=quiet, **kwargs_for_factory, ) - problem_information = f.info + black_box_information = problem.black_box.info # instantiate observer (if desired) observer_info = None if observer is not None: + # TODO: Should we send the y0 to the observer initialization? + # f, x0 = problem.black_box, problem.x0 + # y0 = f(x0) + f = problem.black_box + x0, y0 = None, None + observer_info = observer.initialize_observer( - problem_information, observer_init_info, x0, y0, seed + black_box_information, observer_init_info, x0, y0, seed ) + f.set_observer(observer) f.set_observer_info(observer_info) - return f, x0, y0 + return problem def start( @@ -509,14 +413,20 @@ def start( """ # Check if we can import the function immediately if name in AVAILABLE_PROBLEM_FACTORIES and not force_isolation: - f, _, _ = __create_from_repository(name, seed=seed, **kwargs_for_factory) + problem = __create_problem_from_repository( + name, seed=seed, **kwargs_for_factory + ) else: # Check if the name is indeed registered, or # available in the objective repository __register_objective_if_available(name, force_register=force_register) # If not, then we create it as an isolated process - f, _, _ = __create_as_isolated_process(name, seed=seed, **kwargs_for_factory) + problem = __create_problem_as_isolated_process( + name, seed=seed, **kwargs_for_factory + ) + + f = problem.black_box # instantiate observer (if desired) if observer is not None: diff --git a/src/poli/objective_repository/__init__.py b/src/poli/objective_repository/__init__.py index dbd638fe..79673b6d 100644 --- a/src/poli/objective_repository/__init__.py +++ b/src/poli/objective_repository/__init__.py @@ -4,131 +4,99 @@ from pathlib import Path # These can be imported from the base environment. -from .white_noise.register import WhiteNoiseProblemFactory -from .aloha.register import AlohaProblemFactory +from .white_noise.register import WhiteNoiseProblemFactory, WhiteNoiseBlackBox +from .aloha.register import AlohaProblemFactory, AlohaBlackBox +from .toy_continuous_problem.register import ( + ToyContinuousProblemFactory, + ToyContinuousBlackBox, +) +from .dockstring.register import DockstringProblemFactory, DockstringBlackBox +from .drd3_docking.register import DRD3ProblemFactory, DRD3BlackBox +from .foldx_rfp_lambo.register import FoldXRFPLamboBlackBox, FoldXRFPLamboProblemFactory +from .foldx_sasa.register import FoldXSASABlackBox, FoldXSASAProblemFactory +from .foldx_stability.register import ( + FoldXStabilityBlackBox, + FoldXStabilityProblemFactory, +) +from .foldx_stability_and_sasa.register import ( + FoldXStabilityAndSASABlackBox, + FoldXStabilityAndSASAProblemFactory, +) +from .gfp_cbas.register import GFPCBasBlackBox, GFPCBasProblemFactory +from .gfp_select.register import GFPSelectionBlackBox, GFPSelectionProblemFactory +from .penalized_logp_lambo.register import ( + PenalizedLogPLamboBlackBox, + PenalizedLogPLamboProblemFactory, +) +from .rasp.register import RaspBlackBox, RaspProblemFactory +from .rdkit_logp.register import LogPBlackBox, LogPProblemFactory +from .rdkit_qed.register import QEDBlackBox, QEDProblemFactory +from .rfp_foldx_stability_and_sasa.register import ( + RFPFoldXStabilityAndSASAProblemFactory, +) +from .sa_tdc.register import SAProblemFactory, SABlackBox +from .super_mario_bros.register import ( + SuperMarioBrosProblemFactory, + SuperMarioBrosBlackBox, +) THIS_DIR = Path(__file__).parent.resolve() # The objective repository is made of # all the directories that are here: -AVAILABLE_OBJECTIVES = sorted( - [str(d.name) for d in THIS_DIR.glob("*") if d.is_dir() and d.name != "__pycache__"] -) +AVAILABLE_OBJECTIVES = [] +for d in THIS_DIR.glob("*"): + if d.is_dir() and d.name != "__pycache__": + AVAILABLE_OBJECTIVES.append(d.name) + + if (d / "isolated_function.py").exists(): + AVAILABLE_OBJECTIVES.append(f"{d.name}__isolated") + +AVAILABLE_OBJECTIVES = sorted(AVAILABLE_OBJECTIVES) AVAILABLE_PROBLEM_FACTORIES = { - "white_noise": WhiteNoiseProblemFactory, "aloha": AlohaProblemFactory, + "dockstring": DockstringProblemFactory, + "drd3_docking": DRD3ProblemFactory, + "foldx_rfp_lambo": FoldXRFPLamboProblemFactory, + "foldx_sasa": FoldXSASAProblemFactory, + "foldx_stability": FoldXStabilityProblemFactory, + "foldx_stability_and_sasa": FoldXStabilityAndSASAProblemFactory, + "gfp_cbas": GFPCBasProblemFactory, + "gfp_select": GFPSelectionProblemFactory, + "penalized_logp_lambo": PenalizedLogPLamboProblemFactory, + "rasp": RaspProblemFactory, + "rdkit_logp": LogPProblemFactory, + "rdkit_qed": QEDProblemFactory, + "rfp_foldx_stability_and_sasa": RFPFoldXStabilityAndSASAProblemFactory, + "sa_tdc": SAProblemFactory, + "super_mario_bros": SuperMarioBrosProblemFactory, + "white_noise": WhiteNoiseProblemFactory, + "toy_continuous_problem": ToyContinuousProblemFactory, } -# Adding the toy continuois problem factory. -from .toy_continuous_problem.register import ToyContinuousProblemFactory - -AVAILABLE_PROBLEM_FACTORIES["toy_continuous_problem"] = ToyContinuousProblemFactory - -try: - # TODO: the case of SMB is a little bit more delicate, since - # we actually have dependencies beyond Python. - from .super_mario_bros.register import SMBProblemFactory - - AVAILABLE_PROBLEM_FACTORIES["super_mario_bros"] = SMBProblemFactory -except ImportError: - pass - -try: - from .rdkit_qed.register import QEDProblemFactory - - AVAILABLE_PROBLEM_FACTORIES["rdkit_qed"] = QEDProblemFactory -except ImportError: - pass - -try: - from .rdkit_logp.register import LogPProblemFactory - - AVAILABLE_PROBLEM_FACTORIES["rdkit_logp"] = LogPProblemFactory -except ImportError: - pass - -try: - from .foldx_stability.register import FoldXStabilityProblemFactory - - AVAILABLE_PROBLEM_FACTORIES["foldx_stability"] = FoldXStabilityProblemFactory -except (ImportError, FileNotFoundError): - pass - -try: - from .foldx_sasa.register import FoldXSASAProblemFactory - - AVAILABLE_PROBLEM_FACTORIES["foldx_sasa"] = FoldXSASAProblemFactory -except (ImportError, FileNotFoundError): - pass - - -try: - from .foldx_rfp_lambo.register import RFPWrapperFactory - - AVAILABLE_PROBLEM_FACTORIES["foldx_rfp_lambo"] = RFPWrapperFactory -except (ImportError, FileNotFoundError): - pass - - -try: - from .foldx_stability_and_sasa.register import FoldXStabilityAndSASAProblemFactory - - AVAILABLE_PROBLEM_FACTORIES["foldx_stability_and_sasa"] = ( - FoldXStabilityAndSASAProblemFactory - ) -except (ImportError, FileNotFoundError): - pass - - -try: - from .rfp_foldx_stability_and_sasa.register import ( - RFPFoldXStabilityAndSASAProblemFactory, - ) - - AVAILABLE_PROBLEM_FACTORIES["rfp_foldx_stability_and_sasa"] = ( - RFPFoldXStabilityAndSASAProblemFactory - ) -except (ImportError, FileNotFoundError): - pass - - -try: - from .penalized_logp_lambo.register import PenalizedLogPLamboProblemFactory - - AVAILABLE_PROBLEM_FACTORIES["penalized_logp_lambo"] = ( - PenalizedLogPLamboProblemFactory - ) -except (ImportError, FileNotFoundError): - pass - -try: - from .drd3_docking.register import DDR3ProblemFactory - - AVAILABLE_PROBLEM_FACTORIES["drd3_docking"] = DDR3ProblemFactory -except (ImportError, FileNotFoundError): - pass - - -try: - from .gfp_select.register import GFPSelectionProblemFactory - - AVAILABLE_PROBLEM_FACTORIES["gfp_select"] = GFPSelectionProblemFactory -except (ImportError, FileNotFoundError): - pass - - -try: - from .rasp.register import RaspProblemFactory - - AVAILABLE_PROBLEM_FACTORIES["rasp"] = RaspProblemFactory -except (ImportError, FileNotFoundError): - pass +AVAILABLE_BLACK_BOXES = { + "aloha": AlohaBlackBox, + "dockstring": DockstringBlackBox, + "drd3_docking": DRD3BlackBox, + "foldx_rfp_lambo": FoldXRFPLamboBlackBox, + "foldx_sasa": FoldXSASABlackBox, + "foldx_stability": FoldXStabilityBlackBox, + "foldx_stability_and_sasa": FoldXStabilityAndSASABlackBox, + "gfp_cbas": GFPCBasBlackBox, + "gfp_select": GFPSelectionBlackBox, + "penalized_logp_lambo": PenalizedLogPLamboBlackBox, + "rasp": RaspBlackBox, + "rdkit_logp": LogPBlackBox, + "rdkit_qed": QEDBlackBox, + "rfp_foldx_stability_and_sasa": FoldXStabilityAndSASABlackBox, + "sa_tdc": SABlackBox, + "super_mario_bros": SuperMarioBrosBlackBox, + "white_noise": WhiteNoiseBlackBox, + "toy_continuous_problem": ToyContinuousBlackBox, +} -try: - from .dockstring.register import DockstringProblemFactory - AVAILABLE_PROBLEM_FACTORIES["dockstring"] = DockstringProblemFactory -except ImportError: - pass +def get_problems(): + return list(AVAILABLE_PROBLEM_FACTORIES.keys()) diff --git a/src/poli/objective_repository/aloha/environment.yml b/src/poli/objective_repository/aloha/environment.yml index 2da33a9f..ec43cb53 100644 --- a/src/poli/objective_repository/aloha/environment.yml +++ b/src/poli/objective_repository/aloha/environment.yml @@ -6,4 +6,6 @@ dependencies: - pip - pip: - numpy + - selfies + - rdkit - "git+https://github.com/MachineLearningLifeScience/poli.git@dev" diff --git a/src/poli/objective_repository/aloha/register.py b/src/poli/objective_repository/aloha/register.py index 5693e077..922e74f2 100644 --- a/src/poli/objective_repository/aloha/register.py +++ b/src/poli/objective_repository/aloha/register.py @@ -10,7 +10,7 @@ environment.yml file in this folder). """ -from typing import Tuple +from typing import Literal, Tuple from string import ascii_uppercase import numpy as np @@ -18,6 +18,8 @@ from poli.core.abstract_black_box import AbstractBlackBox from poli.core.abstract_problem_factory import AbstractProblemFactory from poli.core.problem_setup_information import ProblemSetupInformation +from poli.core.black_box_information import BlackBoxInformation +from poli.core.problem import Problem from poli.core.util.seeding import seed_python_numpy_and_torch @@ -32,8 +34,6 @@ class AlohaBlackBox(AbstractBlackBox): Parameters ---------- - info : ProblemSetupInformation - The problem setup information. batch_size : int, optional The batch size for processing multiple inputs simultaneously, by default None. parallelize : bool, optional @@ -58,7 +58,6 @@ class AlohaBlackBox(AbstractBlackBox): def __init__( self, - info: ProblemSetupInformation, batch_size: int = None, parallelize: bool = False, num_workers: int = None, @@ -69,8 +68,6 @@ def __init__( Parameters ---------- - info : ProblemSetupInformation - The problem setup information object. batch_size : int, optional The batch size for processing data, by default None. parallelize : bool, optional @@ -80,15 +77,27 @@ def __init__( evaluation_budget: int, optional The maximum number of function evaluations. Default is infinity. """ - self.alphabet = {symbol: idx for idx, symbol in enumerate(info.alphabet)} super().__init__( - info=info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, ) + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + return BlackBoxInformation( + name="aloha", + max_sequence_length=5, + aligned=True, + fixed_length=True, + deterministic=True, + alphabet=list(ascii_uppercase), + log_transform_recommended=False, + discrete=True, + padding_token="", + ) + # The only method you have to define def _black_box(self, x: np.ndarray, context: dict = None) -> np.ndarray: """ @@ -107,13 +116,7 @@ def _black_box(self, x: np.ndarray, context: dict = None) -> np.ndarray: y: np.ndarray Array of shape [b, 1] containing the distances to the sequence "ALOHA". """ - if x.dtype.kind == "i": - if self.alphabet is None: - raise ValueError( - "The alphabet must be defined if the input is an array of ints." - ) - inverse_alphabet = {v: k for k, v in self.alphabet.items()} - x = np.array([[inverse_alphabet[i] for i in x[0]]]) + assert x.dtype.kind == "U", "The input must be an array of strings." if x.shape[1] == 1: assert ( @@ -145,7 +148,8 @@ class AlohaProblemFactory(AbstractProblemFactory): Creates a problem instance with the specified parameters. """ - def get_setup_information(self) -> ProblemSetupInformation: + @staticmethod + def get_setup_information() -> ProblemSetupInformation: """ Returns the setup information for the problem. @@ -154,14 +158,16 @@ def get_setup_information(self) -> ProblemSetupInformation: problem_info: ProblemSetupInformation The setup information for the problem. """ - # The alphabet: ["A", "B", "C", ...] - alphabet = list(ascii_uppercase) - - return ProblemSetupInformation( + return BlackBoxInformation( name="aloha", max_sequence_length=5, aligned=True, - alphabet=alphabet, + fixed_length=True, + deterministic=True, + alphabet=list(ascii_uppercase), + log_transform_recommended=False, + discrete=True, + padding_token="", ) def create( @@ -171,7 +177,7 @@ def create( parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - ) -> Tuple[AbstractBlackBox, np.ndarray, np.ndarray]: + ) -> Problem: """ Returns an Aloha blackbox function and initial observations. @@ -199,9 +205,7 @@ def create( if seed is not None: seed_python_numpy_and_torch(seed) - problem_info = self.get_setup_information() f = AlohaBlackBox( - info=problem_info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, @@ -209,7 +213,12 @@ def create( ) x0 = np.array([["A", "L", "O", "O", "F"]]) - return f, x0, f(x0) + aloha_problem = Problem( + black_box=f, + x0=x0, + ) + + return aloha_problem if __name__ == "__main__": diff --git a/src/poli/objective_repository/dockstring/information.py b/src/poli/objective_repository/dockstring/information.py new file mode 100644 index 00000000..b75776ab --- /dev/null +++ b/src/poli/objective_repository/dockstring/information.py @@ -0,0 +1,15 @@ +import numpy as np + +from poli.core.black_box_information import BlackBoxInformation + +dockstring_black_box_information = BlackBoxInformation( + name="dockstring", + max_sequence_length=np.inf, + aligned=False, + fixed_length=False, + deterministic=True, + alphabet=None, # TODO: fix when we have a smiles alphabet + log_transform_recommended=False, + discrete=True, + padding_token="", +) diff --git a/src/poli/objective_repository/dockstring/isolated_function.py b/src/poli/objective_repository/dockstring/isolated_function.py new file mode 100644 index 00000000..898cd08b --- /dev/null +++ b/src/poli/objective_repository/dockstring/isolated_function.py @@ -0,0 +1,153 @@ +from typing import Tuple, Literal + +import numpy as np + +from poli.core.abstract_black_box import AbstractBlackBox +from poli.core.abstract_isolated_function import AbstractIsolatedFunction +from poli.core.black_box_information import BlackBoxInformation +from poli.core.util.chemistry.string_to_molecule import translate_selfies_to_smiles +from poli.core.registry import register_isolated_function + +from poli.objective_repository.dockstring.information import ( + dockstring_black_box_information, +) + +from dockstring import load_target + + +class IsolatedDockstringFunction(AbstractIsolatedFunction): + """ + Black box implementation for the Dockstring problem. + + Dockstring is a simple API for assessing the docking score + of a small molecule to a given protein [1]. + + Parameters + ---------- + target_name : str + The name of the target protein. + string_representation : str, optional + The string representation of the molecules. Either SMILES or SELFIES. + Default is SMILES. + batch_size : int, optional + The batch size for processing multiple inputs simultaneously, by default None. + parallelize : bool, optional + Flag indicating whether to parallelize the computation, by default False. + num_workers : int, optional + The number of workers to use for parallel computation, by default None. + evaluation_budget: int, optional + The maximum number of function evaluations. Default is infinity. + + Attributes + ---------- + alphabet : dict + The mapping of symbols to their corresponding indices in the alphabet. + + Methods + ------- + _black_box(x, context=None) + The black box function. + + References + ---------- + [1] “DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design.” + García-Ortegón, Miguel, Gregor N. C. Simm, Austin J. Tripp, + José Miguel Hernández-Lobato, Andreas Bender, and Sergio Bacallado. + Journal of Chemical Information and Modeling 62, no. 15 (August 8, 2022): 3486-3502. + https://doi.org/10.1021/acs.jcim.1c01334. + """ + + def __init__( + self, + target_name: str, + string_representation: Literal["SMILES", "SELFIES"] = "SMILES", + ): + """ + Initialize the dockstring black box object. + + Parameters + ---------- + batch_size : int, optional + The batch size for processing data, by default None. + parallelize : bool, optional + Flag indicating whether to parallelize the processing, by default False. + num_workers : int, optional + The number of workers to use for parallel processing, by default None. + evaluation_budget: int, optional + The maximum number of function evaluations. Default is infinity. + target_name : str + The name of the target protein. + string_representation : str + The string representation of the molecules. Either SMILES or SELFIES. + Default is SMILES. + """ + assert ( + target_name is not None + ), "Missing required keyword argument 'target_name'. " + + self.target_name = target_name + self.string_representation = string_representation + + self.target = load_target(target_name) + + def __call__(self, x: np.ndarray, context=None) -> np.ndarray: + """Evaluating the black box function. + + Parameters + ---------- + x : np.ndarray + A molecule represented as a string of shape [b, L], + where b is the batch size and L is the length of the string. + We expect the elements in a row of x to be the tokens + of a molecule string representation. + context : any, optional + Additional context information for the evaluation. Defaults to None. + + Returns + ------- + y: np.ndarray + The output of the black box function. + + Raises + ------ + AssertionError + If the input is not a 2D array of strings. + Exception + If the docking score cannot be computed. + """ + assert len(x.shape) == 2, "Expected a 2D array of strings. " + molecules_as_strings = ["".join(x_i) for x_i in x] + + if self.string_representation == "SELFIES": + molecules_as_smiles = translate_selfies_to_smiles(molecules_as_strings) + else: + molecules_as_smiles = molecules_as_strings + + # Parallelization is handled by the __call__ method of + # the AbstractBlackBox class. + scores = [] + for smiles in molecules_as_smiles: + try: + score = self.target.dock(smiles)[0] + except Exception as e: + score = np.nan + scores.append(score) + + # Since our goal is maximization, and scores in dockstring + # are better if they are lower, we return the negative of + # the scores. + return -np.array(scores).reshape(-1, 1) + + +if __name__ == "__main__": + # One example of loading up this black box: + # inner_dockstring_black_box = IsolatedDockstringFunction( + # target_name="abl1", + # string_representation="SMILES", + # ) + + register_isolated_function( + IsolatedDockstringFunction, + name="dockstring__isolated", + conda_environment_name="poli__dockstring", + ) diff --git a/src/poli/objective_repository/dockstring/register.py b/src/poli/objective_repository/dockstring/register.py index 1ecfa370..82925592 100644 --- a/src/poli/objective_repository/dockstring/register.py +++ b/src/poli/objective_repository/dockstring/register.py @@ -19,11 +19,11 @@ import selfies as sf -from dockstring import load_target from poli.core.abstract_black_box import AbstractBlackBox +from poli.core.black_box_information import BlackBoxInformation from poli.core.abstract_problem_factory import AbstractProblemFactory -from poli.core.problem_setup_information import ProblemSetupInformation +from poli.core.problem import Problem from poli.core.util.chemistry.string_to_molecule import ( translate_selfies_to_smiles, @@ -32,6 +32,12 @@ from poli.core.util.seeding import seed_python_numpy_and_torch +from poli.core.util.isolation.instancing import instance_function_as_isolated_process + +from poli.objective_repository.dockstring.information import ( + dockstring_black_box_information, +) + class DockstringBlackBox(AbstractBlackBox): """ @@ -42,8 +48,6 @@ class DockstringBlackBox(AbstractBlackBox): Parameters ---------- - info : ProblemSetupInformation - The problem setup information. target_name : str The name of the target protein. string_representation : str, optional @@ -79,21 +83,24 @@ class DockstringBlackBox(AbstractBlackBox): def __init__( self, - info: ProblemSetupInformation, target_name: str, string_representation: Literal["SMILES", "SELFIES"] = "SMILES", batch_size: int = None, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), + force_isolation: bool = False, ): """ Initialize the dockstring black box object. Parameters ---------- - info : ProblemSetupInformation - The problem setup information object. + target_name : str + The name of the target protein. + string_representation : str + The string representation of the molecules. Either SMILES or SELFIES. + Default is SMILES. batch_size : int, optional The batch size for processing data, by default None. parallelize : bool, optional @@ -102,18 +109,12 @@ def __init__( The number of workers to use for parallel processing, by default None. evaluation_budget: int, optional The maximum number of function evaluations. Default is infinity. - target_name : str - The name of the target protein. - string_representation : str - The string representation of the molecules. Either SMILES or SELFIES. - Default is SMILES. """ assert ( target_name is not None ), "Missing required keyword argument 'target_name'. " super().__init__( - info=info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, @@ -122,7 +123,28 @@ def __init__( self.target_name = target_name self.string_representation = string_representation - self.target = load_target(target_name) + if not force_isolation: + try: + from poli.objective_repository.dockstring.isolated_function import ( + IsolatedDockstringFunction, + ) + + self.inner_function = IsolatedDockstringFunction( + target_name=target_name, + string_representation=string_representation, + ) + except ImportError: + self.inner_function = instance_function_as_isolated_process( + name="dockstring__isolated", + target_name=target_name, + string_representation=string_representation, + ) + else: + self.inner_function = instance_function_as_isolated_process( + name="dockstring__isolated", + target_name=target_name, + string_representation=string_representation, + ) def _black_box(self, x: np.ndarray, context=None) -> np.ndarray: """Evaluating the black box function. @@ -149,28 +171,11 @@ def _black_box(self, x: np.ndarray, context=None) -> np.ndarray: Exception If the docking score cannot be computed. """ - assert len(x.shape) == 2, "Expected a 2D array of strings. " - molecules_as_strings = ["".join(x_i) for x_i in x] + return self.inner_function(x, context=context) - if self.string_representation == "SELFIES": - molecules_as_smiles = translate_selfies_to_smiles(molecules_as_strings) - else: - molecules_as_smiles = molecules_as_strings - - # Parallelization is handled by the __call__ method of - # the AbstractBlackBox class. - scores = [] - for smiles in molecules_as_smiles: - try: - score = self.target.dock(smiles)[0] - except Exception as e: - score = np.nan - scores.append(score) - - # Since our goal is maximization, and scores in dockstring - # are better if they are lower, we return the negative of - # the scores. - return -np.array(scores).reshape(-1, 1) + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + return dockstring_black_box_information class DockstringProblemFactory(AbstractProblemFactory): @@ -195,18 +200,12 @@ class DockstringProblemFactory(AbstractProblemFactory): https://doi.org/10.1021/acs.jcim.1c01334. """ - def get_setup_information(self) -> ProblemSetupInformation: + @staticmethod + def get_setup_information() -> BlackBoxInformation: # TODO: We might change this in the future for a # default dictionary, depending on whether we # are using SMILES or SELFIES. - alphabet = None - - return ProblemSetupInformation( - name="dockstring", - max_sequence_length=np.inf, - aligned=False, - alphabet=alphabet, - ) + return dockstring_black_box_information def create( self, @@ -217,7 +216,7 @@ def create( parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - ) -> Tuple[DockstringBlackBox, np.ndarray, np.ndarray]: + ) -> Problem: """Creates a dockstring black box function and initial observations. Parameters @@ -241,9 +240,8 @@ def create( Returns ------- - results: Tuple[DockstringBlackBox, np.ndarray, np.ndarray]: - A tuple containing the blackbox function, initial inputs, - and their respective outputs. + problem: Problem + A problem definition with the dockstring black box function and initial observations. """ assert ( target_name is not None @@ -253,13 +251,12 @@ def create( seed_python_numpy_and_torch(seed) dockstring_black_box = DockstringBlackBox( - info=self.get_setup_information(), + target_name=target_name, + string_representation=string_representation, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, - target_name=target_name, - string_representation=string_representation, ) # Using the initial example they provide in the @@ -277,7 +274,9 @@ def create( f"Invalid string representation. Expected SMILES or SELFIES but received {string_representation}." ) - return dockstring_black_box, x0, dockstring_black_box(x0) + dockstring_problem = Problem(black_box=dockstring_black_box, x0=x0) + + return dockstring_problem if __name__ == "__main__": diff --git a/src/poli/objective_repository/drd3_docking/information.py b/src/poli/objective_repository/drd3_docking/information.py new file mode 100644 index 00000000..fdbbcf1d --- /dev/null +++ b/src/poli/objective_repository/drd3_docking/information.py @@ -0,0 +1,15 @@ +import numpy as np + +from poli.core.black_box_information import BlackBoxInformation + +drd3_docking_info = BlackBoxInformation( + name="drd3_docking", + max_sequence_length=np.inf, + aligned=False, + fixed_length=False, + deterministic=True, # ? + alphabet=None, # TODO: add alphabet once we settle for one for SMLIES/SELFIES. + log_transform_recommended=False, + discrete=True, + padding_token="", +) diff --git a/src/poli/objective_repository/drd3_docking/isolated_function.py b/src/poli/objective_repository/drd3_docking/isolated_function.py new file mode 100644 index 00000000..8d0ae286 --- /dev/null +++ b/src/poli/objective_repository/drd3_docking/isolated_function.py @@ -0,0 +1,41 @@ +from poli.core.chemistry.tdc_isolated_function import TDCIsolatedFunction +from poli.core.registry import register_isolated_function + + +class DRD3IsolatedFunction(TDCIsolatedFunction): + """ + DRD3BlackBox is a class that represents a black box for DRD3 docking. + + Parameters + ---------- + from_smiles : bool, optional + Flag indicating whether to use SMILES strings as input, by default True. + + Attributes + ---------- + oracle_name : str + The name of the oracle. + + Methods + ------- + __init__(self, info, batch_size=None, parallelize=False, num_workers=None, from_smiles=True) + Initializes a new instance of the DRD3BlackBox class. + """ + + def __init__( + self, + from_smiles: bool = True, + ): + oracle_name = "3pbl_docking" + super().__init__( + oracle_name=oracle_name, + from_smiles=from_smiles, + ) + + +if __name__ == "__main__": + register_isolated_function( + DRD3IsolatedFunction, + name="drd3_docking__isolated", + conda_environment_name="poli__tdc", + ) diff --git a/src/poli/objective_repository/drd3_docking/register.py b/src/poli/objective_repository/drd3_docking/register.py index 19b77dc0..25b5a75a 100644 --- a/src/poli/objective_repository/drd3_docking/register.py +++ b/src/poli/objective_repository/drd3_docking/register.py @@ -7,29 +7,36 @@ Huang, K., Fu, T., Gao, W. et al. Nat Chem Biol 18, 1033-1036 (2022). https://doi.org/10.1038/s41589-022-01131-2 """ -from typing import Tuple, Literal +from typing import Literal import numpy as np import selfies as sf -from poli.core.chemistry.tdc_black_box import TDCBlackBox + from poli.core.abstract_problem_factory import AbstractProblemFactory -from poli.core.problem_setup_information import ProblemSetupInformation +from poli.core.black_box_information import BlackBoxInformation +from poli.core.abstract_black_box import AbstractBlackBox +from poli.core.problem import Problem + +from poli.core.util.isolation.instancing import instance_function_as_isolated_process from poli.core.util.chemistry.string_to_molecule import translate_smiles_to_selfies from poli.core.util.seeding import seed_numpy, seed_python +from poli.objective_repository.drd3_docking.information import drd3_docking_info + -class DRD3BlackBox(TDCBlackBox): +class DRD3BlackBox(AbstractBlackBox): """ DRD3BlackBox is a class that represents a black box for DRD3 docking. Parameters ---------- - info : ProblemSetupInformation - The problem setup information. + string_representation : Literal["SMILES", "SELFIES"], optional + A string (either "SMILES" or "SELFIES") specifying which + molecule representation you plan to use. batch_size : int, optional The batch size for simultaneous execution, by default None. parallelize : bool, optional @@ -38,8 +45,8 @@ class DRD3BlackBox(TDCBlackBox): The number of workers for parallel execution, by default None. evaluation_budget: int, optional The maximum number of function evaluations. Default is infinity. - from_smiles : bool, optional - Flag indicating whether to use SMILES strings as input, by default True. + force_isolation: bool, optional + Whether to force the isolation of the black box. Default is False. Attributes ---------- @@ -54,24 +61,49 @@ class DRD3BlackBox(TDCBlackBox): def __init__( self, - info: ProblemSetupInformation, + string_representation: Literal["SMILES", "SELFIES"] = "SMILES", + force_isolation: bool = False, batch_size: int = None, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - from_smiles: bool = True, ): - oracle_name = "3pbl_docking" super().__init__( - oracle_name=oracle_name, - info=info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, - from_smiles=from_smiles, ) + from_smiles = string_representation.upper() == "SMILES" + if not force_isolation: + try: + from poli.objective_repository.drd3_docking.isolated_function import ( + TDCIsolatedFunction, + ) + + self.inner_function = TDCIsolatedFunction( + oracle_name="3pbl_docking", + from_smiles=from_smiles, + ) + except ImportError: + self.inner_function = instance_function_as_isolated_process( + name="drd3_docking__isolated", + from_smiles=from_smiles, + ) + else: + self.inner_function = instance_function_as_isolated_process( + name="drd3_docking__isolated", + from_smiles=from_smiles, + ) + + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + return drd3_docking_info + + def _black_box(self, x: np.ndarray, context=None) -> np.ndarray: + return self.inner_function(x, context) + class DRD3ProblemFactory(AbstractProblemFactory): """ @@ -87,7 +119,7 @@ class DRD3ProblemFactory(AbstractProblemFactory): Creates a DRD3 docking problem. """ - def get_setup_information(self) -> ProblemSetupInformation: + def get_setup_information(self) -> BlackBoxInformation: """ Retrieves the setup information for the problem. @@ -96,12 +128,7 @@ def get_setup_information(self) -> ProblemSetupInformation: problem_info: ProblemSetupInformation The setup information for the problem. """ - return ProblemSetupInformation( - name="drd3_docking", - max_sequence_length=np.inf, - aligned=False, - alphabet=None, - ) + return drd3_docking_info def create( self, @@ -111,7 +138,8 @@ def create( parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - ) -> Tuple[TDCBlackBox, np.ndarray, np.ndarray]: + force_isolation: bool = False, + ) -> Problem: """ Create a TDCBlackBox object for DRD3 docking. @@ -129,11 +157,13 @@ def create( Number of worker processes to use for parallelization. If None, the number of available CPU cores is used. evaluation_budget: int, optional The maximum number of function evaluations. Default is infinity. + force_isolation: bool, optional + Whether to force the isolation of the black box. Default is False. Returns ------- - Tuple[TDCBlackBox, np.ndarray, np.ndarray] - A tuple containing the TDCBlackBox object, the initial input array, and the output array. + problem : Problem + A problem instance containing the black box, and an initial value x0. Raises ------ @@ -152,14 +182,13 @@ def create( "String representation must be either 'SMILES' or 'SELFIES'." ) - problem_info = self.get_setup_information() f = DRD3BlackBox( - info=problem_info, + string_representation=string_representation, + force_isolation=force_isolation, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, - from_smiles=string_representation.upper() == "SMILES", ) # Initial example (from the TDC docs) @@ -171,7 +200,12 @@ def create( else: x0 = np.array([list(sf.split_selfies(x0_selfies))]) - return f, x0, f(x0) + drd3_problem = Problem( + black_box=f, + x0=x0, + ) + + return drd3_problem if __name__ == "__main__": @@ -179,6 +213,7 @@ def create( register_problem( DRD3ProblemFactory(), + name="drd3_docking", conda_environment_name="poli__tdc", force=True, ) diff --git a/src/poli/objective_repository/foldx_rfp_lambo/__init__.py b/src/poli/objective_repository/foldx_rfp_lambo/__init__.py index 002281a9..6561efb3 100644 --- a/src/poli/objective_repository/foldx_rfp_lambo/__init__.py +++ b/src/poli/objective_repository/foldx_rfp_lambo/__init__.py @@ -23,4 +23,6 @@ ALGORITHM = "ALGORITHM" BATCH_SIZE = "BATCH_SIZE" -from poli.objective_repository.foldx_rfp_lambo.register import RFPWrapperFactory +from poli.objective_repository.foldx_rfp_lambo.register import ( + FoldXRFPLamboProblemFactory, +) diff --git a/src/poli/objective_repository/foldx_rfp_lambo/information.py b/src/poli/objective_repository/foldx_rfp_lambo/information.py new file mode 100644 index 00000000..dab0fb43 --- /dev/null +++ b/src/poli/objective_repository/foldx_rfp_lambo/information.py @@ -0,0 +1,36 @@ +from poli.core.black_box_information import BlackBoxInformation + +AMINO_ACIDS = [ + "A", + "R", + "N", + "D", + "C", + "E", + "Q", + "G", + "H", + "I", + "L", + "K", + "M", + "F", + "P", + "S", + "T", + "W", + "Y", + "V", +] + +foldx_rfp_lambo_information = BlackBoxInformation( + name="foldx_rfp_lambo", + max_sequence_length=244, + aligned=False, + fixed_length=False, + deterministic=True, # ? + alphabet=AMINO_ACIDS, + discrete=True, + fidelity=None, + padding_token="-", +) diff --git a/src/poli/objective_repository/foldx_rfp_lambo/isolated_function.py b/src/poli/objective_repository/foldx_rfp_lambo/isolated_function.py new file mode 100644 index 00000000..1a28ef58 --- /dev/null +++ b/src/poli/objective_repository/foldx_rfp_lambo/isolated_function.py @@ -0,0 +1,262 @@ +"""RFP objective factory and black box function.""" + +__author__ = "Simon Bartels" + +import logging +import yaml +from pathlib import Path +import os +from collections import namedtuple + +import numpy as np +import hydra +from poli.core.abstract_isolated_function import AbstractIsolatedFunction +from poli.objective_repository.foldx_rfp_lambo import PROBLEM_SEQ, CORRECT_SEQ + +from poli.core.util.files.download_files_from_github import ( + download_file_from_github_repository, +) +from poli.core.registry import register_isolated_function + +import lambo +from lambo.tasks.proxy_rfp.proxy_rfp import ProxyRFPTask +from lambo.utils import AMINO_ACIDS +from lambo import __file__ as project_root_file + + +project_root = os.path.dirname(os.path.dirname(project_root_file)) +LAMBO_IN_POLI_OBJECTIVES_PATH = Path.home() / ".poli_objectives" / "lambo" +LAMBO_IN_POLI_OBJECTIVES_PATH.mkdir(parents=True, exist_ok=True) + +LAMBO_PACKAGE_ROOT = Path(lambo.__file__).parent.resolve() + +LAMBO_FOLDX_ASSETS_PDBS = [ + "1uis_A", + "1xqm_A", + "1yzw_A", + "1zgo_A", + "1ztu_A", + "2h5q_A", + "2h5r_A", + "2qlg_B", + "2v4e_B", + "2vad_A", + "2vae_A", + "2vvh_C", + "3bxa_A", + "3e5v_A", + "3gb3_A", + "3ip2_A", + "3m22_A", + "3ned_A", + "3nez_A", + "3nt3_C", + "3nt9_A", + "3p8u_C", + "3pj5_A", + "3rwa_A", + "3s05_B", + "3s7q_A", + "3u0k_A", + "3u0l_A", + "3u8c_A", + "4cqh_A", + "4edo_A", + "4eds_A", + "4h3l_A", + "4hq8_A", + "4jf9_B", + "4kge_A", + "4oqw_A", + "4p76_A", + "4q7t_B", + "4q7u_A", + "5ajg_A", + "5dtl_A", + "5ez2_A", + "5jva_A", + "5lk4_A", + "6aa7_A", + "6dej_A", + "6fzn_A", + "6mgh_D", + "6xwy_A", +] + +tokenizer = {"_target_": "lambo.utils.ResidueTokenizer"} +Config = namedtuple("config", ["task", "tokenizer", "log_dir", "job_name", "timestamp"]) + + +def get_config() -> Config: + """ + Utility function with lambo specifc config to RFP task. + """ + task = yaml.safe_load( + (LAMBO_IN_POLI_OBJECTIVES_PATH / "proxy_rfp.yaml").read_text() + # Path( + # str(Path(lambo.__file__).parent.resolve().parent.resolve()) + # + os.path.sep + # + "hydra_config" + # + os.path.sep + # + "task" + # + os.path.sep + # + "proxy_rfp.yaml" + # ).read_text() + ) + config = Config( + task, + tokenizer, + log_dir="data/experiments/test", + job_name="null", + timestamp="timestamp", + ) + return config + + +def _download_assets_from_lambo(): + if os.environ.get("GITHUB_TOKEN_FOR_POLI") is None: + logging.warning( + "This black box objective function require downloading files " + "from GitHub. Since the API rate limit is 60 requests per hour, " + "we recommend creating a GitHub token and setting it as an " + "environment variable called GITHUB_TOKEN_FOR_POLI. " + "To create a GitHub token like this, follow the instructions here: " + "https://docs.github.com/en/authentication/keeping-your-account-and-data-secure/managing-your-personal-access-tokens#creating-a-fine-grained-personal-access-token" + ) + + # Downloading the config file into ~/.poli_objectives/lambo + if not (LAMBO_IN_POLI_OBJECTIVES_PATH / "proxy_rfp.yaml").exists(): + download_file_from_github_repository( + "samuelstanton/lambo", + "hydra_config/task/proxy_rfp.yaml", + str(Path.home() / ".poli_objectives" / "lambo" / "proxy_rfp.yaml"), + commit_sha="431b052ad0e54a1ba4519272725310127c6377f1", + parent_folders_exist_ok=True, + ) + + if not ( + LAMBO_PACKAGE_ROOT / "assets" / "fpbase" / "rfp_known_structures.csv" + ).exists(): + download_file_from_github_repository( + "samuelstanton/lambo", + "lambo/assets/fpbase/rfp_known_structures.csv", + str(LAMBO_PACKAGE_ROOT / "assets" / "fpbase" / "rfp_known_structures.csv"), + commit_sha="431b052ad0e54a1ba4519272725310127c6377f1", + parent_folders_exist_ok=True, + verbose=True, + ) + + # - proxy_rfp_seed_data.csv + if not ( + LAMBO_PACKAGE_ROOT / "assets" / "fpbase" / "proxy_rfp_seed_data.csv" + ).exists(): + download_file_from_github_repository( + "samuelstanton/lambo", + "lambo/assets/fpbase/proxy_rfp_seed_data.csv", + str(LAMBO_PACKAGE_ROOT / "assets" / "fpbase" / "proxy_rfp_seed_data.csv"), + commit_sha="431b052ad0e54a1ba4519272725310127c6377f1", + parent_folders_exist_ok=True, + verbose=True, + ) + + # - the sequences in the foldx folder. + for folder_name in LAMBO_FOLDX_ASSETS_PDBS: + if not (LAMBO_PACKAGE_ROOT / "assets" / "foldx" / folder_name).exists(): + download_file_from_github_repository( + "samuelstanton/lambo", + f"lambo/assets/foldx/{folder_name}", + str(LAMBO_PACKAGE_ROOT / "assets" / "foldx" / folder_name), + commit_sha="431b052ad0e54a1ba4519272725310127c6377f1", + parent_folders_exist_ok=True, + verbose=True, + ) + + +class RFPWrapperIsolatedLogic(AbstractIsolatedFunction): + def __init__( + self, + seed: int = None, + ): + self.alphabet = AMINO_ACIDS + self.problem_sequence = PROBLEM_SEQ + self.correct_sequence = CORRECT_SEQ + + _download_assets_from_lambo() + config = get_config() + tokenizer = hydra.utils.instantiate(config.tokenizer) + # NOTE: the task at this point is the original proxy rfp task + bb_task = hydra.utils.instantiate( + config.task, tokenizer=tokenizer, candidate_pool=[], seed=seed + ) + base_candidates, base_targets, all_seqs, all_targets = bb_task.task_setup( + config, project_root=project_root + ) + + # to ensure that algorithms will only request valid sequences, we provide the base sequences first + permutation = np.arange(all_seqs.shape[0]) + base_candidate_idx = np.array([0, 3, 4, 16, 37, 39]) + permutation[base_candidate_idx] = np.arange(base_candidate_idx.shape[0]) + permutation[: base_candidate_idx.shape[0]] = base_candidate_idx + all_seqs = all_seqs[permutation, ...] + all_targets = all_targets[permutation, ...] + assert np.all(all_targets[: base_targets.shape[0], ...] == base_targets) + + # all_seqs should be of shape [b, L], adding empty padding + max_seq_length = max([len(seq) for seq in all_seqs]) + all_seqs = np.array( + [list(seq) + [""] * (max_seq_length - len(seq)) for seq in all_seqs] + ) + if self.problem_sequence in all_seqs: + # substitute erroneous sequence "X in position 159" with correct PDB fasta sequence + all_seqs[np.where(all_seqs == self.problem_sequence)] = ( + self.correct_sequence + ) + + self.task = bb_task + self.base_candidates = base_candidates + self.sequences_aligned = False + self.inverse_alphabet = {i + 1: AMINO_ACIDS[i] for i in range(len(AMINO_ACIDS))} + self.inverse_alphabet[0] = "-" + + self.x0 = all_seqs + self.y0 = all_targets + + def __call__(self, x, context=None): + best_b_cand = None + min_hd = np.infty # Hamming distance of best_b_cand to x + + # TODO: this assumes a batch_size of 1. Is that clear in the docs? + seq = "".join(x[0]) # take out the string from the np array + for b_cand in self.base_candidates: + b_seq = b_cand.mutant_residue_seq + if b_seq is None: + raise ValueError( + "Base candidates (from lambo's FoldedCandidates) is empty." + "\nThis usually happens when the internal foldx process fails." + "Verify your foldx installation and try again." + ) + if len(b_seq) != len(seq): + continue + hd = np.sum([seq[i] != b_seq[i] for i in range(len(seq))]) + if hd < min_hd: + min_hd = hd + best_b_cand = b_cand + if best_b_cand is None: + for b_cand in self.base_candidates: + logging.fatal( + "%i is a valid candidate length." % len(b_cand.mutant_residue_seq) + ) + raise RuntimeError("Cannot evaluate candidate of length %i." % len(seq)) + return self.task.score( + self.task.make_new_candidates(np.array([best_b_cand]), np.array([seq])) + ) + + +if __name__ == "__main__": + # inner_function = RFPWrapperIsolatedLogic() + + register_isolated_function( + RFPWrapperIsolatedLogic, + name="foldx_rfp_lambo__isolated", + conda_environment_name="poli__lambo", + ) diff --git a/src/poli/objective_repository/foldx_rfp_lambo/register.py b/src/poli/objective_repository/foldx_rfp_lambo/register.py index c7a1d0cf..4da48dd8 100644 --- a/src/poli/objective_repository/foldx_rfp_lambo/register.py +++ b/src/poli/objective_repository/foldx_rfp_lambo/register.py @@ -3,213 +3,82 @@ __author__ = "Simon Bartels" import logging -import yaml from pathlib import Path import os -from collections import namedtuple import random from typing import Tuple import numpy as np -import hydra -import torch + +# import hydra +# import torch from poli.core.abstract_black_box import AbstractBlackBox from poli.core.abstract_problem_factory import AbstractProblemFactory +from poli.core.problem import Problem +from poli.core.black_box_information import BlackBoxInformation + from poli.core.problem_setup_information import ProblemSetupInformation from poli.objective_repository.foldx_rfp_lambo import PROBLEM_SEQ, CORRECT_SEQ +from poli.core.util.isolation.instancing import instance_function_as_isolated_process +from poli.core.util.seeding import seed_python_numpy_and_torch -from poli.core.util.files.download_files_from_github import ( - download_file_from_github_repository, +from poli.objective_repository.foldx_rfp_lambo.information import ( + foldx_rfp_lambo_information, + AMINO_ACIDS, ) -import lambo -from lambo.tasks.proxy_rfp.proxy_rfp import ProxyRFPTask -from lambo.utils import AMINO_ACIDS -from lambo.utils import RESIDUE_ALPHABET -from lambo import __file__ as project_root_file - - -project_root = os.path.dirname(os.path.dirname(project_root_file)) -LAMBO_IN_POLI_OBJECTIVES_PATH = Path.home() / ".poli_objectives" / "lambo" -LAMBO_IN_POLI_OBJECTIVES_PATH.mkdir(parents=True, exist_ok=True) - -LAMBO_PACKAGE_ROOT = Path(lambo.__file__).parent.resolve() - -LAMBO_FOLDX_ASSETS_PDBS = [ - "1uis_A", - "1xqm_A", - "1yzw_A", - "1zgo_A", - "1ztu_A", - "2h5q_A", - "2h5r_A", - "2qlg_B", - "2v4e_B", - "2vad_A", - "2vae_A", - "2vvh_C", - "3bxa_A", - "3e5v_A", - "3gb3_A", - "3ip2_A", - "3m22_A", - "3ned_A", - "3nez_A", - "3nt3_C", - "3nt9_A", - "3p8u_C", - "3pj5_A", - "3rwa_A", - "3s05_B", - "3s7q_A", - "3u0k_A", - "3u0l_A", - "3u8c_A", - "4cqh_A", - "4edo_A", - "4eds_A", - "4h3l_A", - "4hq8_A", - "4jf9_B", - "4kge_A", - "4oqw_A", - "4p76_A", - "4q7t_B", - "4q7u_A", - "5ajg_A", - "5dtl_A", - "5ez2_A", - "5jva_A", - "5lk4_A", - "6aa7_A", - "6dej_A", - "6fzn_A", - "6mgh_D", - "6xwy_A", -] - - -def _download_assets_from_lambo(): - if os.environ.get("GITHUB_TOKEN_FOR_POLI") is None: - logging.warning( - "This black box objective function require downloading files " - "from GitHub. Since the API rate limit is 60 requests per hour, " - "we recommend creating a GitHub token and setting it as an " - "environment variable called GITHUB_TOKEN_FOR_POLI. " - "To create a GitHub token like this, follow the instructions here: " - "https://docs.github.com/en/authentication/keeping-your-account-and-data-secure/managing-your-personal-access-tokens#creating-a-fine-grained-personal-access-token" - ) - - # Downloading the config file into ~/.poli_objectives/lambo - if not (LAMBO_IN_POLI_OBJECTIVES_PATH / "proxy_rfp.yaml").exists(): - download_file_from_github_repository( - "samuelstanton/lambo", - "hydra_config/task/proxy_rfp.yaml", - str(Path.home() / ".poli_objectives" / "lambo" / "proxy_rfp.yaml"), - commit_sha="431b052ad0e54a1ba4519272725310127c6377f1", - parent_folders_exist_ok=True, - ) - - if not ( - LAMBO_PACKAGE_ROOT / "assets" / "fpbase" / "rfp_known_structures.csv" - ).exists(): - download_file_from_github_repository( - "samuelstanton/lambo", - "lambo/assets/fpbase/rfp_known_structures.csv", - str(LAMBO_PACKAGE_ROOT / "assets" / "fpbase" / "rfp_known_structures.csv"), - commit_sha="431b052ad0e54a1ba4519272725310127c6377f1", - parent_folders_exist_ok=True, - verbose=True, - ) - - # - proxy_rfp_seed_data.csv - if not ( - LAMBO_PACKAGE_ROOT / "assets" / "fpbase" / "proxy_rfp_seed_data.csv" - ).exists(): - download_file_from_github_repository( - "samuelstanton/lambo", - "lambo/assets/fpbase/proxy_rfp_seed_data.csv", - str(LAMBO_PACKAGE_ROOT / "assets" / "fpbase" / "proxy_rfp_seed_data.csv"), - commit_sha="431b052ad0e54a1ba4519272725310127c6377f1", - parent_folders_exist_ok=True, - verbose=True, - ) - - # - the sequences in the foldx folder. - for folder_name in LAMBO_FOLDX_ASSETS_PDBS: - if not (LAMBO_PACKAGE_ROOT / "assets" / "foldx" / folder_name).exists(): - download_file_from_github_repository( - "samuelstanton/lambo", - f"lambo/assets/foldx/{folder_name}", - str(LAMBO_PACKAGE_ROOT / "assets" / "foldx" / folder_name), - commit_sha="431b052ad0e54a1ba4519272725310127c6377f1", - parent_folders_exist_ok=True, - verbose=True, - ) - -class RFPWrapper(AbstractBlackBox): +class FoldXRFPLamboBlackBox(AbstractBlackBox): def __init__( self, - task: ProxyRFPTask, - base_candidates, + seed: int = None, parallelize: bool = False, num_workers: int = None, batch_size: int = None, evaluation_budget: int = float("inf"), + force_isolation: bool = False, ): super().__init__( - RFPWrapperFactory().get_setup_information(), + batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, - batch_size=batch_size, evaluation_budget=evaluation_budget, ) - self.task = task - self.base_candidates = base_candidates - self.sequences_aligned = False self.inverse_alphabet = {i + 1: AMINO_ACIDS[i] for i in range(len(AMINO_ACIDS))} self.inverse_alphabet[0] = "-" - def _black_box(self, x, context=None): - best_b_cand = None - min_hd = np.infty # Hamming distance of best_b_cand to x - - # TODO: this assumes a batch_size of 1. Is that clear in the docs? - seq = "".join(x[0]) # take out the string from the np array - for b_cand in self.base_candidates: - b_seq = b_cand.mutant_residue_seq - if b_seq is None: - raise ValueError( - "Base candidates (from lambo's FoldedCandidates) is empty." - "\nThis usually happens when the internal foldx process fails." - "Verify your foldx installation and try again." + if not force_isolation: + try: + from poli.objective_repository.foldx_rfp_lambo.isolated_function import ( + RFPWrapperIsolatedLogic, ) - if len(b_seq) != len(seq): - continue - hd = np.sum([seq[i] != b_seq[i] for i in range(len(seq))]) - if hd < min_hd: - min_hd = hd - best_b_cand = b_cand - if best_b_cand is None: - for b_cand in self.base_candidates: - logging.fatal( - "%i is a valid candidate length." % len(b_cand.mutant_residue_seq) + + self.inner_function = RFPWrapperIsolatedLogic(seed=seed) + except (ImportError, FileNotFoundError): + self.inner_function = instance_function_as_isolated_process( + name="foldx_rfp_lambo__isolated", ) - raise RuntimeError("Cannot evaluate candidate of length %i." % len(seq)) - return self.task.score( - self.task.make_new_candidates(np.array([best_b_cand]), np.array([seq])) - ) + else: + self.inner_function = instance_function_as_isolated_process( + name="foldx_rfp_lambo__isolated", + ) + + def _black_box(self, x, context=None): + return self.inner_function(x, context) + + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + return foldx_rfp_lambo_information -class RFPWrapperFactory(AbstractProblemFactory): +class FoldXRFPLamboProblemFactory(AbstractProblemFactory): def __init__(self): self.alphabet = AMINO_ACIDS self.problem_sequence = PROBLEM_SEQ self.correct_sequence = CORRECT_SEQ - def get_setup_information(self) -> ProblemSetupInformation: - return ProblemSetupInformation("foldx_rfp_lambo", 244, False, self.alphabet) + def get_setup_information(self) -> BlackBoxInformation: + return foldx_rfp_lambo_information def create( self, @@ -218,10 +87,7 @@ def create( parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - ) -> Tuple[AbstractBlackBox, np.ndarray, np.ndarray]: - _download_assets_from_lambo() - config = get_config() - + ) -> Problem: # TODO: allow for bigger batch_sizes # For now (and because of the way the black box is implemented) # we only allow for batch_size=1 @@ -232,89 +98,24 @@ def create( # make problem reproducible if seed is not None: - random.seed(seed) - torch.manual_seed(seed) - np.random.seed(seed) - - # - the two csv files from the fpbase folder. - # - rfp_known_structures.csv - - tokenizer = hydra.utils.instantiate(config.tokenizer) - # NOTE: the task at this point is the original proxy rfp task - bb_task = hydra.utils.instantiate( - config.task, tokenizer=tokenizer, candidate_pool=[], seed=seed - ) - base_candidates, base_targets, all_seqs, all_targets = bb_task.task_setup( - config, project_root=project_root - ) - - # to ensure that algorithms will only request valid sequences, we provide the base sequences first - permutation = np.arange(all_seqs.shape[0]) - base_candidate_idx = np.array([0, 3, 4, 16, 37, 39]) - permutation[base_candidate_idx] = np.arange(base_candidate_idx.shape[0]) - permutation[: base_candidate_idx.shape[0]] = base_candidate_idx - all_seqs = all_seqs[permutation, ...] - all_targets = all_targets[permutation, ...] - assert np.all(all_targets[: base_targets.shape[0], ...] == base_targets) + seed_python_numpy_and_torch(seed) - # all_seqs should be of shape [b, L], adding empty padding - max_seq_length = max([len(seq) for seq in all_seqs]) - all_seqs = np.array( - [list(seq) + [""] * (max_seq_length - len(seq)) for seq in all_seqs] - ) - if self.problem_sequence in all_seqs: - # substitute erroneous sequence "X in position 159" with correct PDB fasta sequence - all_seqs[np.where(all_seqs == self.problem_sequence)] = ( - self.correct_sequence - ) - return ( - RFPWrapper( - bb_task, - base_candidates, - parallelize=parallelize, - num_workers=num_workers, - batch_size=batch_size, - evaluation_budget=evaluation_budget, - ), - all_seqs, - all_targets, + black_box = FoldXRFPLamboBlackBox( + seed=seed, + parallelize=parallelize, + num_workers=num_workers, + batch_size=batch_size, + evaluation_budget=evaluation_budget, ) + x0 = black_box.inner_function.x0 - -tokenizer = {"_target_": "lambo.utils.ResidueTokenizer"} -Config = namedtuple("config", ["task", "tokenizer", "log_dir", "job_name", "timestamp"]) - - -def get_config() -> Config: - """ - Utility function with lambo specifc config to RFP task. - """ - task = yaml.safe_load( - (LAMBO_IN_POLI_OBJECTIVES_PATH / "proxy_rfp.yaml").read_text() - # Path( - # str(Path(lambo.__file__).parent.resolve().parent.resolve()) - # + os.path.sep - # + "hydra_config" - # + os.path.sep - # + "task" - # + os.path.sep - # + "proxy_rfp.yaml" - # ).read_text() - ) - config = Config( - task, - tokenizer, - log_dir="data/experiments/test", - job_name="null", - timestamp="timestamp", - ) - return config + return Problem(black_box, x0) if __name__ == "__main__": from poli.core.registry import register_problem - rfp_problem_factory = RFPWrapperFactory() + rfp_problem_factory = FoldXRFPLamboProblemFactory() register_problem( rfp_problem_factory, conda_environment_name="poli__lambo", diff --git a/src/poli/objective_repository/foldx_sasa/information.py b/src/poli/objective_repository/foldx_sasa/information.py new file mode 100644 index 00000000..bfbcf334 --- /dev/null +++ b/src/poli/objective_repository/foldx_sasa/information.py @@ -0,0 +1,17 @@ +import numpy as np + +from poli.core.util.proteins.defaults import AMINO_ACIDS +from poli.core.black_box_information import BlackBoxInformation + +foldx_sasa_info = BlackBoxInformation( + name="foldx_sasa", + max_sequence_length=np.inf, + aligned=False, + fixed_length=False, + deterministic=True, + alphabet=AMINO_ACIDS, + log_transform_recommended=False, + discrete=True, + fidelity=None, + padding_token="", +) diff --git a/src/poli/objective_repository/foldx_sasa/isolated_function.py b/src/poli/objective_repository/foldx_sasa/isolated_function.py new file mode 100644 index 00000000..197ad648 --- /dev/null +++ b/src/poli/objective_repository/foldx_sasa/isolated_function.py @@ -0,0 +1,115 @@ +from pathlib import Path +from typing import List, Union + +import numpy as np + +from poli.core.registry import register_isolated_function + +from poli.core.util.proteins.mutations import ( + find_closest_wildtype_pdb_file_to_mutant, +) +from poli.core.util.proteins.foldx import FoldxInterface +from poli.core.proteins.foldx_isolated_function import FoldxIsolatedFunction + + +class FoldXSASAIsolatedLogic(FoldxIsolatedFunction): + """ + A black box implementation for computing the solvent accessible surface area (SASA) score using FoldX. + + Parameters + ----------- + wildtype_pdb_path : Union[Path, List[Path]] + The path(s) to the wildtype PDB file(s). Default is None. + alphabet : List[str], optional + The alphabet of amino acids. Default is None. + experiment_id : str, optional + The ID of the experiment. Default is None. + tmp_folder : Path, optional + The path to the temporary folder. Default is None. + eager_repair : bool, optional + Whether to perform eager repair. Default is False. + verbose : bool, optional + Flag indicating whether we print the output from FoldX. Default is False. + + Notes + ----- + We expect the user to have FoldX v5.0 installed and compiled. + More specifically, we expect a binary file called foldx to be + in the path ~/foldx/foldx. + """ + + def __init__( + self, + wildtype_pdb_path: Union[Path, List[Path]], + experiment_id: str = None, + tmp_folder: Path = None, + eager_repair: bool = False, + verbose: bool = False, + ): + super().__init__( + wildtype_pdb_path=wildtype_pdb_path, + experiment_id=experiment_id, + tmp_folder=tmp_folder, + eager_repair=eager_repair, + verbose=verbose, + ) + + def __call__(self, x: np.ndarray, context: None) -> np.ndarray: + """Computes the SASA score for a given mutation x. + + Runs the given input x and pdb files provided + in the context through FoldX and returns the + total SASA score. + + Parameters + ----------- + x : np.ndarray + The input array representing the mutations. + context : None + The context for the black box computation. + + Returns + -------- + np.ndarray + The computed SASA score(s) as a numpy array. + """ + # TODO: add support for multiple mutations. + # For now, we assume that the batch size is + # always 1. + assert x.shape[0] == 1, "We only support single mutations for now. " + + # Create a working directory for this function call + working_dir = self.create_working_directory() + + # Given x, we simply define the + # mutations to be made as a mutation_list.txt + # file. + mutations_as_strings = [ + "".join([amino_acid for amino_acid in x_i]) for x_i in x + ] + + # We find the associated wildtype to this given + # mutation. This is done by minimizing the + # Hamming distance between the mutated residue + # string and the wildtype residue strings of + # all the PDBs we have. + # TODO: this assumes a batch size of 1. + wildtype_pdb_file = find_closest_wildtype_pdb_file_to_mutant( + self.wildtype_pdb_paths, mutations_as_strings[0] + ) + + foldx_interface = FoldxInterface(working_dir, self.verbose) + sasa_score = foldx_interface.compute_sasa( + pdb_file=wildtype_pdb_file, + mutations=mutations_as_strings, + ) + + return np.array([sasa_score]).reshape(-1, 1) + + +if __name__ == "__main__": + register_isolated_function( + FoldXSASAIsolatedLogic, + name="foldx_sasa__isolated", + conda_environment_name="poli__protein", + ) diff --git a/src/poli/objective_repository/foldx_sasa/register.py b/src/poli/objective_repository/foldx_sasa/register.py index 901b22ed..d02153b5 100644 --- a/src/poli/objective_repository/foldx_sasa/register.py +++ b/src/poli/objective_repository/foldx_sasa/register.py @@ -15,38 +15,28 @@ """ from pathlib import Path -from typing import List, Tuple, Union +from typing import List, Union import numpy as np -from Bio.SeqUtils import seq1 - from poli.core.abstract_black_box import AbstractBlackBox from poli.core.abstract_problem_factory import AbstractProblemFactory -from poli.core.problem_setup_information import ProblemSetupInformation - -from poli.core.util.proteins.pdb_parsing import ( - parse_pdb_as_residues, -) -from poli.core.util.proteins.defaults import AMINO_ACIDS -from poli.core.util.proteins.mutations import ( - find_closest_wildtype_pdb_file_to_mutant, -) -from poli.core.util.proteins.foldx import FoldxInterface +from poli.core.black_box_information import BlackBoxInformation +from poli.core.problem import Problem -from poli.core.proteins.foldx_black_box import FoldxBlackBox +from poli.core.util.isolation.instancing import instance_function_as_isolated_process from poli.core.util.seeding import seed_python_numpy_and_torch +from poli.objective_repository.foldx_sasa.information import foldx_sasa_info -class FoldXSASABlackBox(FoldxBlackBox): + +class FoldXSASABlackBox(AbstractBlackBox): """ A black box implementation for computing the solvent accessible surface area (SASA) score using FoldX. Parameters ----------- - info : ProblemSetupInformation - The problem setup information (usually provided by the factory) wildtype_pdb_path : Union[Path, List[Path]] The path(s) to the wildtype PDB file(s). Default is None. alphabet : List[str], optional @@ -77,31 +67,55 @@ class FoldXSASABlackBox(FoldxBlackBox): def __init__( self, - info: ProblemSetupInformation, wildtype_pdb_path: Union[Path, List[Path]], alphabet: List[str] = None, experiment_id: str = None, tmp_folder: Path = None, eager_repair: bool = False, verbose: bool = False, - batch_size: int = None, + batch_size: int = 1, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), + force_isolation: bool = False, ): super().__init__( - info=info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, - wildtype_pdb_path=wildtype_pdb_path, - alphabet=alphabet, - experiment_id=experiment_id, - tmp_folder=tmp_folder, - eager_repair=eager_repair, - verbose=verbose, ) + if not force_isolation: + try: + from poli.objective_repository.foldx_sasa.isolated_function import ( + FoldXSASAIsolatedLogic, + ) + + self.inner_function = FoldXSASAIsolatedLogic( + wildtype_pdb_path=wildtype_pdb_path, + experiment_id=experiment_id, + tmp_folder=tmp_folder, + eager_repair=eager_repair, + verbose=verbose, + ) + except ImportError: + self.inner_function = instance_function_as_isolated_process( + name="foldx_sasa__isolated", + wildtype_pdb_path=wildtype_pdb_path, + experiment_id=experiment_id, + tmp_folder=tmp_folder, + eager_repair=eager_repair, + verbose=verbose, + ) + else: + self.inner_function = instance_function_as_isolated_process( + name="foldx_sasa__isolated", + wildtype_pdb_path=wildtype_pdb_path, + experiment_id=experiment_id, + tmp_folder=tmp_folder, + eager_repair=eager_repair, + verbose=verbose, + ) def _black_box(self, x: np.ndarray, context: None) -> np.ndarray: """Computes the SASA score for a given mutation x. @@ -122,38 +136,11 @@ def _black_box(self, x: np.ndarray, context: None) -> np.ndarray: np.ndarray The computed SASA score(s) as a numpy array. """ - # TODO: add support for multiple mutations. - # For now, we assume that the batch size is - # always 1. - assert x.shape[0] == 1, "We only support single mutations for now. " - - # Create a working directory for this function call - working_dir = self.create_working_directory() - - # Given x, we simply define the - # mutations to be made as a mutation_list.txt - # file. - mutations_as_strings = [ - "".join([amino_acid for amino_acid in x_i]) for x_i in x - ] + return self.inner_function(x, context) - # We find the associated wildtype to this given - # mutation. This is done by minimizing the - # Hamming distance between the mutated residue - # string and the wildtype residue strings of - # all the PDBs we have. - # TODO: this assumes a batch size of 1. - wildtype_pdb_file = find_closest_wildtype_pdb_file_to_mutant( - self.wildtype_pdb_paths, mutations_as_strings[0] - ) - - foldx_interface = FoldxInterface(working_dir, self.verbose) - sasa_score = foldx_interface.compute_sasa( - pdb_file=wildtype_pdb_file, - mutations=mutations_as_strings, - ) - - return np.array([sasa_score]).reshape(-1, 1) + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + return foldx_sasa_info class FoldXSASAProblemFactory(AbstractProblemFactory): @@ -168,7 +155,7 @@ class FoldXSASAProblemFactory(AbstractProblemFactory): Creates a problem instance with the specified parameters. """ - def get_setup_information(self) -> ProblemSetupInformation: + def get_setup_information(self) -> BlackBoxInformation: """ Get the setup information for the foldx_sasa objective. @@ -185,14 +172,7 @@ def get_setup_information(self) -> ProblemSetupInformation: """ # By default, we use the 20 amino acids shown in # poli.core.util.proteins.defaults - alphabet = AMINO_ACIDS - - return ProblemSetupInformation( - name="foldx_sasa", - max_sequence_length=np.inf, - alphabet=alphabet, - aligned=False, - ) + return foldx_sasa_info def create( self, @@ -203,11 +183,12 @@ def create( eager_repair: bool = False, verbose: bool = False, seed: int = None, - batch_size: int = None, + batch_size: int = 1, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - ) -> Tuple[AbstractBlackBox, np.ndarray, np.ndarray]: + force_isolation: bool = False, + ) -> Problem: """ Create a FoldXSASABlackBox object and compute the initial values of wildtypes. @@ -281,35 +262,25 @@ def create( if alphabet is None: alphabet = self.get_setup_information().get_alphabet() - problem_info = self.get_setup_information() f = FoldXSASABlackBox( - info=problem_info, - batch_size=batch_size, - parallelize=parallelize, - num_workers=num_workers, - evaluation_budget=evaluation_budget, wildtype_pdb_path=wildtype_pdb_path, alphabet=alphabet, experiment_id=experiment_id, tmp_folder=tmp_folder, eager_repair=eager_repair, verbose=verbose, + batch_size=batch_size, + parallelize=parallelize, + num_workers=num_workers, + evaluation_budget=evaluation_budget, + force_isolation=force_isolation, ) # We need to compute the initial values of all wildtypes # in wildtype_pdb_path. For this, we need to specify x0, # a vector of wildtype sequences. These are padded to # match the maximum length with empty strings. - wildtype_amino_acids_ = [] - for pdb_file in wildtype_pdb_path: - wildtype_residues = parse_pdb_as_residues(pdb_file) - wildtype_amino_acids_.append( - [ - seq1(residue.get_resname()) - for residue in wildtype_residues - if residue.get_resname() != "NA" - ] - ) + wildtype_amino_acids_ = f.inner_function.wildtype_amino_acids longest_wildtype_length = max([len(x) for x in wildtype_amino_acids_]) wildtype_amino_acids = [ @@ -321,9 +292,8 @@ def create( len(wildtype_pdb_path), longest_wildtype_length ) - f_0 = f(x0) - - return f, x0, f_0 + problem = Problem(f, x0) + return problem if __name__ == "__main__": diff --git a/src/poli/objective_repository/foldx_stability/information.py b/src/poli/objective_repository/foldx_stability/information.py new file mode 100644 index 00000000..13da23be --- /dev/null +++ b/src/poli/objective_repository/foldx_stability/information.py @@ -0,0 +1,17 @@ +import numpy as np + +from poli.core.util.proteins.defaults import AMINO_ACIDS +from poli.core.black_box_information import BlackBoxInformation + +foldx_stability_info = BlackBoxInformation( + name="foldx_stability", + max_sequence_length=np.inf, + aligned=False, + fixed_length=False, + deterministic=True, + alphabet=AMINO_ACIDS, + log_transform_recommended=False, + discrete=True, + fidelity=None, + padding_token="", +) diff --git a/src/poli/objective_repository/foldx_stability/isolated_function.py b/src/poli/objective_repository/foldx_stability/isolated_function.py new file mode 100644 index 00000000..8ecb63af --- /dev/null +++ b/src/poli/objective_repository/foldx_stability/isolated_function.py @@ -0,0 +1,116 @@ +from pathlib import Path +from typing import List, Union + +import numpy as np + +from poli.core.registry import register_isolated_function + +from poli.core.util.proteins.mutations import ( + find_closest_wildtype_pdb_file_to_mutant, +) +from poli.core.util.proteins.foldx import FoldxInterface +from poli.core.proteins.foldx_isolated_function import FoldxIsolatedFunction + + +class FoldXStabilityIsolatedLogic(FoldxIsolatedFunction): + """ + A black box implementation for computing a mutation's stability + (i.e. -dG) using FoldX. + + Parameters + ----------- + wildtype_pdb_path : Union[Path, List[Path]] + The path(s) to the wildtype PDB file(s). Default is None. + alphabet : List[str], optional + The alphabet of amino acids. Default is None. + experiment_id : str, optional + The ID of the experiment. Default is None. + tmp_folder : Path, optional + The path to the temporary folder. Default is None. + eager_repair : bool, optional + Whether to perform eager repair. Default is False. + verbose : bool, optional + Flag indicating whether we print the output from FoldX. Default is False. + + Notes + ----- + We expect the user to have FoldX v5.0 installed and compiled. + More specifically, we expect a binary file called foldx to be + in the path ~/foldx/foldx. + """ + + def __init__( + self, + wildtype_pdb_path: Union[Path, List[Path]], + experiment_id: str = None, + tmp_folder: Path = None, + eager_repair: bool = False, + verbose: bool = False, + ): + super().__init__( + wildtype_pdb_path=wildtype_pdb_path, + experiment_id=experiment_id, + tmp_folder=tmp_folder, + eager_repair=eager_repair, + verbose=verbose, + ) + + def __call__(self, x: np.ndarray, context: None) -> np.ndarray: + """Computes the stability for a given mutation x. + + Runs the given input x and pdb files provided + in the context through FoldX and returns the + total SASA score. + + Parameters + ----------- + x : np.ndarray + The input array representing the mutations. + context : None + The context for the black box computation. + + Returns + -------- + np.ndarray + The computed stabilities as a numpy array. + """ + # TODO: add support for multiple mutations. + # For now, we assume that the batch size is + # always 1. + assert x.shape[0] == 1, "We only support single mutations for now. " + + # Create a working directory for this function call + working_dir = self.create_working_directory() + + # Given x, we simply define the + # mutations to be made as a mutation_list.txt + # file. + mutations_as_strings = [ + "".join([amino_acid for amino_acid in x_i]) for x_i in x + ] + + # We find the associated wildtype to this given + # mutation. This is done by minimizing the + # Hamming distance between the mutated residue + # string and the wildtype residue strings of + # all the PDBs we have. + # TODO: this assumes a batch size of 1. + wildtype_pdb_file = find_closest_wildtype_pdb_file_to_mutant( + self.wildtype_pdb_paths, mutations_as_strings[0] + ) + + foldx_interface = FoldxInterface(working_dir, self.verbose) + stability = foldx_interface.compute_stability( + pdb_file=wildtype_pdb_file, + mutations=mutations_as_strings, + ) + + return np.array([stability]).reshape(-1, 1) + + +if __name__ == "__main__": + register_isolated_function( + FoldXStabilityIsolatedLogic, + name="foldx_stability__isolated", + conda_environment_name="poli__protein", + ) diff --git a/src/poli/objective_repository/foldx_stability/register.py b/src/poli/objective_repository/foldx_stability/register.py index 21f1378a..c05cf236 100644 --- a/src/poli/objective_repository/foldx_stability/register.py +++ b/src/poli/objective_repository/foldx_stability/register.py @@ -15,46 +15,28 @@ """ from pathlib import Path -from typing import List, Tuple, Union +from typing import List, Union import numpy as np -from Bio.SeqUtils import seq1 - from poli.core.abstract_problem_factory import AbstractProblemFactory -from poli.core.problem_setup_information import ProblemSetupInformation - -from poli.core.util.proteins.pdb_parsing import ( - parse_pdb_as_residues, -) -from poli.core.util.proteins.defaults import AMINO_ACIDS -from poli.core.util.proteins.mutations import ( - find_closest_wildtype_pdb_file_to_mutant, -) -from poli.core.util.proteins.foldx import FoldxInterface +from poli.core.black_box_information import BlackBoxInformation +from poli.core.problem import Problem +from poli.core.abstract_black_box import AbstractBlackBox -from poli.core.proteins.foldx_black_box import FoldxBlackBox +from poli.core.util.seeding import seed_python_numpy_and_torch -from poli.core.util.seeding import seed_numpy, seed_python +from poli.core.util.isolation.instancing import instance_function_as_isolated_process -# This is the folder where all the files -# generated by FoldX will be stored. -# Feel free to change it if you want -# to keep the files somewhere else. -# An alternative is e.g. TMP_PATH = THIS_DIR -# TODO: what happens if the user is on Windows? -# TMP_PATH = THIS_DIR / "tmp" -TMP_PATH = Path("/tmp").resolve() +from poli.objective_repository.foldx_stability.information import foldx_stability_info -class FoldXStabilityBlackBox(FoldxBlackBox): +class FoldXStabilityBlackBox(AbstractBlackBox): """ A black box implementation for evaluating the stability of protein structures using FoldX. Parameters ---------- - info : ProblemSetupInformation - The problem setup information (usually provided by the factory). wildtype_pdb_path : Union[Path, List[Path]] The path(s) to the wildtype PDB file(s). alphabet : List[str], optional @@ -91,31 +73,55 @@ class FoldXStabilityBlackBox(FoldxBlackBox): def __init__( self, - info: ProblemSetupInformation = None, - wildtype_pdb_path: Union[Path, List[Path]] = None, + wildtype_pdb_path: Union[Path, List[Path]], alphabet: List[str] = None, experiment_id: str = None, tmp_folder: Path = None, eager_repair: bool = False, verbose: bool = False, - batch_size: int = None, + batch_size: int = 1, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), + force_isolation: bool = False, ): super().__init__( - info=info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, - wildtype_pdb_path=wildtype_pdb_path, - alphabet=alphabet, - experiment_id=experiment_id, - tmp_folder=tmp_folder, - eager_repair=eager_repair, - verbose=verbose, ) + if not force_isolation: + try: + from poli.objective_repository.foldx_stability.isolated_function import ( + FoldXStabilityIsolatedLogic, + ) + + self.inner_function = FoldXStabilityIsolatedLogic( + wildtype_pdb_path=wildtype_pdb_path, + experiment_id=experiment_id, + tmp_folder=tmp_folder, + eager_repair=eager_repair, + verbose=verbose, + ) + except ImportError: + self.inner_function = instance_function_as_isolated_process( + name="foldx_stability__isolated", + wildtype_pdb_path=wildtype_pdb_path, + experiment_id=experiment_id, + tmp_folder=tmp_folder, + eager_repair=eager_repair, + verbose=verbose, + ) + else: + self.inner_function = instance_function_as_isolated_process( + name="foldx_stability__isolated", + wildtype_pdb_path=wildtype_pdb_path, + experiment_id=experiment_id, + tmp_folder=tmp_folder, + eager_repair=eager_repair, + verbose=verbose, + ) def _black_box(self, x: np.ndarray, context: None) -> np.ndarray: """ @@ -140,43 +146,15 @@ def _black_box(self, x: np.ndarray, context: None) -> np.ndarray: The array of stability scores. """ - # TODO: add support for multiple mutations. - # For now, we assume that the batch size is - # always 1. - assert x.shape[0] == 1, "We only support single mutations for now. " - - # self.wildtype_pdb_paths is a list of paths - wildtype_pdb_paths = self.wildtype_pdb_paths - - # Create a working directory for this function call - working_dir = self.create_working_directory() - - # Given that x, we simply define the - # mutations to be made as a mutation_list.txt - # file. - mutations_as_strings = [ - "".join([amino_acid for amino_acid in x_i]) for x_i in x - ] - - # We find the associated wildtype to this given - # mutation. This is done by minimizing the - # Hamming distance between the wildtype - # residue strings of all the PDBs we have. - # TODO: this assumes a batch size of 1. - wildtype_pdb_path = find_closest_wildtype_pdb_file_to_mutant( - wildtype_pdb_paths, mutations_as_strings[0] - ) - - foldx_interface = FoldxInterface(working_dir, self.verbose) - stability = foldx_interface.compute_stability( - pdb_file=wildtype_pdb_path, mutations=mutations_as_strings - ) + return self.inner_function(x, context) - return np.array([stability]).reshape(-1, 1) + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + return foldx_stability_info class FoldXStabilityProblemFactory(AbstractProblemFactory): - def get_setup_information(self) -> ProblemSetupInformation: + def get_setup_information(self) -> BlackBoxInformation: """ Get the setup information for the foldx_sasa objective. @@ -190,14 +168,7 @@ def get_setup_information(self) -> ProblemSetupInformation: By default, the method uses the 20 amino acids shown in poli.core.util.proteins.defaults. """ - alphabet = AMINO_ACIDS - - return ProblemSetupInformation( - name="foldx_stability", - max_sequence_length=np.inf, - alphabet=alphabet, - aligned=False, - ) + return foldx_stability_info def create( self, @@ -208,11 +179,12 @@ def create( eager_repair: bool = False, verbose: bool = False, seed: int = None, - batch_size: int = None, + batch_size: int = 1, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - ) -> Tuple[FoldXStabilityBlackBox, np.ndarray, np.ndarray]: + force_isolation: bool = False, + ) -> Problem: """ Creates a FoldX stability black box function and initial observations. @@ -243,8 +215,8 @@ def create( Returns ------- - Tuple[AbstractBlackBox, np.ndarray, np.ndarray] - A tuple containing the created black box function, the initial sequence(s), and the initial fitness value(s). + problem : Problem + An instance of a FoldX stability problem. Raises ------ @@ -252,8 +224,7 @@ def create( If wildtype_pdb_path is missing or has an invalid type. """ if seed is not None: - seed_numpy(seed) - seed_python(seed) + seed_python_numpy_and_torch(seed) if wildtype_pdb_path is None: raise ValueError( @@ -282,10 +253,8 @@ def create( # See AMINO_ACIDS in foldx_utils.py alphabet = self.get_setup_information().get_alphabet() - problem_info = self.get_setup_information() # TODO: add support for a larger batch-size. f = FoldXStabilityBlackBox( - info=problem_info, wildtype_pdb_path=wildtype_pdb_path, alphabet=alphabet, experiment_id=experiment_id, @@ -296,29 +265,9 @@ def create( parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, + force_isolation=force_isolation, ) - - # During the creation of the black box, - # we might have repaired the PDB files. - # Thus, we need to compute the initial - # values of all wildtypes in wildtype_pdb_path - # using the repaired PDB files instead. - repaired_wildtype_pdb_paths = f.wildtype_pdb_paths - - # We need to compute the initial values of all wildtypes - # in wildtype_pdb_path. For this, we need to specify x0, - # a vector of wildtype sequences. These are padded to - # match the maximum length with empty strings. - wildtype_amino_acids_ = [] - for pdb_file in repaired_wildtype_pdb_paths: - wildtype_residues = parse_pdb_as_residues(pdb_file) - wildtype_amino_acids_.append( - [ - seq1(residue.get_resname()) - for residue in wildtype_residues - if residue.get_resname() != "NA" - ] - ) + wildtype_amino_acids_ = f.inner_function.wildtype_amino_acids longest_wildtype_length = max([len(x) for x in wildtype_amino_acids_]) wildtype_amino_acids = [ @@ -330,9 +279,9 @@ def create( len(wildtype_pdb_path), longest_wildtype_length ) - f_0 = f(x0) + problem = Problem(f, x0) - return f, x0, f_0 + return problem if __name__ == "__main__": diff --git a/src/poli/objective_repository/foldx_stability_and_sasa/information.py b/src/poli/objective_repository/foldx_stability_and_sasa/information.py new file mode 100644 index 00000000..8ecca5d6 --- /dev/null +++ b/src/poli/objective_repository/foldx_stability_and_sasa/information.py @@ -0,0 +1,17 @@ +import numpy as np + +from poli.core.util.proteins.defaults import AMINO_ACIDS +from poli.core.black_box_information import BlackBoxInformation + +foldx_stability_and_sasa_info = BlackBoxInformation( + name="foldx_stability_and_sasa", + max_sequence_length=np.inf, + aligned=False, + fixed_length=False, + deterministic=True, + alphabet=AMINO_ACIDS, + log_transform_recommended=False, + discrete=True, + fidelity=None, + padding_token="", +) diff --git a/src/poli/objective_repository/foldx_stability_and_sasa/isolated_function.py b/src/poli/objective_repository/foldx_stability_and_sasa/isolated_function.py new file mode 100644 index 00000000..d1309f68 --- /dev/null +++ b/src/poli/objective_repository/foldx_stability_and_sasa/isolated_function.py @@ -0,0 +1,115 @@ +from pathlib import Path +from typing import List, Union + +import numpy as np + +from poli.core.registry import register_isolated_function + +from poli.core.util.proteins.mutations import ( + find_closest_wildtype_pdb_file_to_mutant, +) +from poli.core.util.proteins.foldx import FoldxInterface +from poli.core.proteins.foldx_isolated_function import FoldxIsolatedFunction + + +class FoldXStabilitityAndSASAIsolatedLogic(FoldxIsolatedFunction): + """ + A black box implementation for computing stability and solvent accessible surface area (SASA) score using FoldX. + + Parameters + ----------- + wildtype_pdb_path : Union[Path, List[Path]] + The path(s) to the wildtype PDB file(s). Default is None. + alphabet : List[str], optional + The alphabet of amino acids. Default is None. + experiment_id : str, optional + The ID of the experiment. Default is None. + tmp_folder : Path, optional + The path to the temporary folder. Default is None. + eager_repair : bool, optional + Whether to perform eager repair. Default is False. + verbose : bool, optional + Flag indicating whether we print the output from FoldX. Default is False. + + Notes + ----- + We expect the user to have FoldX v5.0 installed and compiled. + More specifically, we expect a binary file called foldx to be + in the path ~/foldx/foldx. + """ + + def __init__( + self, + wildtype_pdb_path: Union[Path, List[Path]], + experiment_id: str = None, + tmp_folder: Path = None, + eager_repair: bool = False, + verbose: bool = False, + ): + super().__init__( + wildtype_pdb_path=wildtype_pdb_path, + experiment_id=experiment_id, + tmp_folder=tmp_folder, + eager_repair=eager_repair, + verbose=verbose, + ) + + def __call__(self, x: np.ndarray, context: None) -> np.ndarray: + """Computes the SASA score for a given mutation x. + + Runs the given input x and pdb files provided + in the context through FoldX and returns the + total SASA score. + + Parameters + ----------- + x : np.ndarray + The input array representing the mutations. + context : None + The context for the black box computation. + + Returns + -------- + np.ndarray + The computed SASA score(s) as a numpy array. + """ + # TODO: add support for multiple mutations. + # For now, we assume that the batch size is + # always 1. + assert x.shape[0] == 1, "We only support single mutations for now. " + + # Create a working directory for this function call + working_dir = self.create_working_directory() + + # Given x, we simply define the + # mutations to be made as a mutation_list.txt + # file. + mutations_as_strings = [ + "".join([amino_acid for amino_acid in x_i]) for x_i in x + ] + + # We find the associated wildtype to this given + # mutation. This is done by minimizing the + # Hamming distance between the mutated residue + # string and the wildtype residue strings of + # all the PDBs we have. + # TODO: this assumes a batch size of 1. + wildtype_pdb_file = find_closest_wildtype_pdb_file_to_mutant( + self.wildtype_pdb_paths, mutations_as_strings[0] + ) + + foldx_interface = FoldxInterface(working_dir, self.verbose) + stability, sasa_score = foldx_interface.compute_stability_and_sasa( + pdb_file=wildtype_pdb_file, + mutations=mutations_as_strings, + ) + + return np.array([stability, sasa_score]).reshape(-1, 2) + + +if __name__ == "__main__": + register_isolated_function( + FoldXStabilitityAndSASAIsolatedLogic, + name="foldx_stability_and_sasa__isolated", + conda_environment_name="poli__protein", + ) diff --git a/src/poli/objective_repository/foldx_stability_and_sasa/register.py b/src/poli/objective_repository/foldx_stability_and_sasa/register.py index 96df615d..3254205a 100644 --- a/src/poli/objective_repository/foldx_stability_and_sasa/register.py +++ b/src/poli/objective_repository/foldx_stability_and_sasa/register.py @@ -17,36 +17,31 @@ """ from pathlib import Path -from typing import List, Tuple, Union +from typing import List, Union import numpy as np -from Bio.SeqUtils import seq1 - from poli.core.abstract_black_box import AbstractBlackBox +from poli.core.black_box_information import BlackBoxInformation +from poli.core.problem import Problem from poli.core.abstract_problem_factory import AbstractProblemFactory -from poli.core.problem_setup_information import ProblemSetupInformation -from poli.core.util.proteins.pdb_parsing import parse_pdb_as_residues -from poli.core.util.proteins.defaults import AMINO_ACIDS -from poli.core.util.proteins.mutations import ( - find_closest_wildtype_pdb_file_to_mutant, -) -from poli.core.util.proteins.foldx import FoldxInterface -from poli.core.proteins.foldx_black_box import FoldxBlackBox +from poli.core.util.seeding import seed_python_numpy_and_torch + +from poli.core.util.isolation.instancing import instance_function_as_isolated_process -from poli.core.util.seeding import seed_numpy, seed_python +from poli.objective_repository.foldx_stability_and_sasa.information import ( + foldx_stability_and_sasa_info, +) -class FoldXStabilityAndSASABlackBox(FoldxBlackBox): +class FoldXStabilityAndSASABlackBox(AbstractBlackBox): """ A black box implementation for computing the solvent accessible surface area (SASA) score using FoldX. Parameters ----------- - info : ProblemSetupInformation - The problem setup information. wildtype_pdb_path : Union[Path, List[Path]] The path(s) to the wildtype PDB file(s). alphabet : List[str], optional @@ -77,31 +72,55 @@ class FoldXStabilityAndSASABlackBox(FoldxBlackBox): def __init__( self, - info: ProblemSetupInformation, wildtype_pdb_path: Union[Path, List[Path]], alphabet: List[str] = None, experiment_id: str = None, tmp_folder: Path = None, eager_repair: bool = False, verbose: bool = False, - batch_size: int = None, + batch_size: int = 1, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), + force_isolation: bool = False, ): super().__init__( - info=info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, - wildtype_pdb_path=wildtype_pdb_path, - alphabet=alphabet, - experiment_id=experiment_id, - tmp_folder=tmp_folder, - eager_repair=eager_repair, - verbose=verbose, ) + if not force_isolation: + try: + from poli.objective_repository.foldx_stability_and_sasa.isolated_function import ( + FoldXStabilitityAndSASAIsolatedLogic, + ) + + self.inner_function = FoldXStabilitityAndSASAIsolatedLogic( + wildtype_pdb_path=wildtype_pdb_path, + experiment_id=experiment_id, + tmp_folder=tmp_folder, + eager_repair=eager_repair, + verbose=verbose, + ) + except ImportError: + self.inner_function = instance_function_as_isolated_process( + name="foldx_stability_and_sasa__isolated", + wildtype_pdb_path=wildtype_pdb_path, + experiment_id=experiment_id, + tmp_folder=tmp_folder, + eager_repair=eager_repair, + verbose=verbose, + ) + else: + self.inner_function = instance_function_as_isolated_process( + name="foldx_stability_and_sasa__isolated", + wildtype_pdb_path=wildtype_pdb_path, + experiment_id=experiment_id, + tmp_folder=tmp_folder, + eager_repair=eager_repair, + verbose=verbose, + ) def _black_box(self, x: np.ndarray, context: None) -> np.ndarray: """ @@ -124,42 +143,11 @@ def _black_box(self, x: np.ndarray, context: None) -> np.ndarray: y: np.ndarray The computed stability and SASA score(s) as a numpy array. """ - # TODO: add support for multiple mutations. - # For now, we assume that the batch size is - # always 1. - assert x.shape[0] == 1, "We only support single mutations for now. " - - # We create a different folder for each - # mutation. This is because FoldX will - # create a bunch of files in the working - # directory, and we don't want to overwrite - # them. - working_dir = self.create_working_directory() - - # We only need to provide the mutations as - # amino acid sequences. The FoldxInterface - # will take care of the rest. - mutations_as_strings = [ - "".join([amino_acid for amino_acid in x_i]) for x_i in x - ] - - # We find the associated wildtype to this given - # mutation. This is done by minimizing the - # Hamming distance between the mutated residue - # string and the wildtype residue strings of - # all the PDBs we have. - # TODO: this assumes a batch size of 1. - wildtype_pdb_file = find_closest_wildtype_pdb_file_to_mutant( - self.wildtype_pdb_paths, mutations_as_strings[0] - ) - - foldx_interface = FoldxInterface(working_dir, verbose=self.verbose) - stability, sasa_score = foldx_interface.compute_stability_and_sasa( - pdb_file=wildtype_pdb_file, - mutations=mutations_as_strings, - ) + return self.inner_function(x, context) - return np.array([stability, sasa_score]).reshape(-1, 2) + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + return foldx_stability_and_sasa_info class FoldXStabilityAndSASAProblemFactory(AbstractProblemFactory): @@ -174,13 +162,13 @@ class FoldXStabilityAndSASAProblemFactory(AbstractProblemFactory): Creates a problem instance with the specified parameters. """ - def get_setup_information(self) -> ProblemSetupInformation: + def get_setup_information(self) -> BlackBoxInformation: """ Get the setup information for the foldx_sasa objective. Returns ------- - ProblemSetupInformation + BlackBoxInformation The setup information for the objective. Notes @@ -188,14 +176,7 @@ def get_setup_information(self) -> ProblemSetupInformation: By default, the method uses the 20 amino acids shown in poli.core.util.proteins.defaults. """ - alphabet = AMINO_ACIDS - - return ProblemSetupInformation( - name="foldx_stability_and_sasa", - max_sequence_length=np.inf, - alphabet=alphabet, - aligned=False, - ) + return foldx_stability_and_sasa_info def create( self, @@ -210,7 +191,8 @@ def create( parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - ) -> Tuple[AbstractBlackBox, np.ndarray, np.ndarray]: + force_isolation: bool = False, + ) -> Problem: """ Create a FoldXSASABlackBox object and compute the initial values of wildtypes. @@ -243,8 +225,9 @@ def create( Returns ------- - Tuple[AbstractBlackBox, np.ndarray, np.ndarray] - A tuple containing the FoldXSASABlackBox object, the initial wildtype sequences, and the initial fitness values. + problem : Problem + A problem instance containing a FoldXStabilityAndSASABlackBox + function, and initial wildtypes x0. Raises ------ @@ -252,8 +235,7 @@ def create( If wildtype_pdb_path is missing or has an invalid type. """ if seed is not None: - seed_numpy(seed) - seed_python(seed) + seed_python_numpy_and_torch(seed) if wildtype_pdb_path is None: raise ValueError( @@ -282,9 +264,7 @@ def create( if alphabet is None: alphabet = self.get_setup_information().get_alphabet() - problem_info = self.get_setup_information() f = FoldXStabilityAndSASABlackBox( - info=problem_info, wildtype_pdb_path=wildtype_pdb_path, alphabet=alphabet, experiment_id=experiment_id, @@ -295,22 +275,14 @@ def create( parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, + force_isolation=force_isolation, ) # We need to compute the initial values of all wildtypes # in wildtype_pdb_path. For this, we need to specify x0, # a vector of wildtype sequences. These are padded to # match the maximum length with empty strings. - wildtype_amino_acids_ = [] - for pdb_file in wildtype_pdb_path: - wildtype_residues = parse_pdb_as_residues(pdb_file) - wildtype_amino_acids_.append( - [ - seq1(residue.get_resname()) - for residue in wildtype_residues - if residue.get_resname() != "NA" - ] - ) + wildtype_amino_acids_ = f.inner_function.wildtype_amino_acids longest_wildtype_length = max([len(x) for x in wildtype_amino_acids_]) wildtype_amino_acids = [ @@ -322,9 +294,8 @@ def create( len(wildtype_pdb_path), longest_wildtype_length ) - f_0 = f(x0) - - return f, x0, f_0 + problem = Problem(f, x0) + return problem if __name__ == "__main__": diff --git a/src/poli/objective_repository/gfp_cbas/cbas_alphabet_preprocessing.py b/src/poli/objective_repository/gfp_cbas/cbas_alphabet_preprocessing.py index 591f055f..a11d9b85 100644 --- a/src/poli/objective_repository/gfp_cbas/cbas_alphabet_preprocessing.py +++ b/src/poli/objective_repository/gfp_cbas/cbas_alphabet_preprocessing.py @@ -2,29 +2,9 @@ import numpy as np import pandas as pd +from .information import AA + -AA = [ - "a", - "r", - "n", - "d", - "c", - "q", - "e", - "g", - "h", - "i", - "l", - "k", - "m", - "f", - "p", - "s", - "t", - "w", - "y", - "v", -] AA_IDX = {AA[i]: i for i in range(len(AA))} BLOSUM = np.array( diff --git a/src/poli/objective_repository/gfp_cbas/information.py b/src/poli/objective_repository/gfp_cbas/information.py new file mode 100644 index 00000000..ec569587 --- /dev/null +++ b/src/poli/objective_repository/gfp_cbas/information.py @@ -0,0 +1,37 @@ +from poli.core.black_box_information import BlackBoxInformation + +AA = [ + "a", + "r", + "n", + "d", + "c", + "q", + "e", + "g", + "h", + "i", + "l", + "k", + "m", + "f", + "p", + "s", + "t", + "w", + "y", + "v", +] + +gfp_cbas_info = BlackBoxInformation( + name="gfp_cbas", + max_sequence_length=237, # max len of aaSequence + aligned=True, + fixed_length=True, + deterministic=False, + alphabet=AA, + log_transform_recommended=False, + discrete=True, + fidelity=None, + padding_token="", +) diff --git a/src/poli/objective_repository/gfp_cbas/isolated_function.py b/src/poli/objective_repository/gfp_cbas/isolated_function.py new file mode 100644 index 00000000..b58e76bc --- /dev/null +++ b/src/poli/objective_repository/gfp_cbas/isolated_function.py @@ -0,0 +1,157 @@ +from pathlib import Path +from typing import List, Tuple, Literal +from warnings import warn + +import numpy as np +import pandas as pd +import torch + +from poli.core.abstract_isolated_function import AbstractIsolatedFunction +from poli.core.black_box_information import BlackBoxInformation + +from poli.objective_repository.gfp_cbas.cbas_alphabet_preprocessing import ( + convert_aas_to_idx_array, + one_hot_encode_aa_array, +) +from poli.objective_repository.gfp_cbas.cbas_wrapper import CBASVAEWrapper +from poli.objective_repository.gfp_cbas.gfp_gp import SequenceGP + + +class GFPCBasIsolatedLogic(AbstractIsolatedFunction): + def __init__( + self, + problem_type: Literal["gp", "vae", "elbo"], + info: BlackBoxInformation, + n_starting_points: int = 1, + seed: int = None, + functional_only: bool = False, + ignore_stops: bool = True, + unique=True, + ): + gfp_path = Path(__file__).parent.resolve() / "assets" + self.info = info + self.vae = CBASVAEWrapper(AA=len(info.alphabet), L=info.max_sequence_length).vae + self.seed = seed + + data_df = pd.read_csv(gfp_path / "gfp_data.csv")[ + ["medianBrightness", "std", "nucSequence", "aaSequence"] + ] + gfp_wt_seq = np.atleast_1d( + np.loadtxt(gfp_path / "avGFP_reference_sequence.fa", skiprows=1, dtype=str) + )[0] + self.reference_entry = data_df[ + data_df.nucSequence.str.lower() == gfp_wt_seq.lower() + ] + data_df = data_df.drop( + self.reference_entry.index + ) # take out WT reference sequence + if unique: + data_df = data_df.drop_duplicates(subset="aaSequence") + if self.seed: # if random seed is provided, shuffle the data + data_df = data_df.sample(frac=1, random_state=seed) + if ( + functional_only + ): # if functional only setting, threshold by median Brightness + idx = data_df.loc[ + (data_df["medianBrightness"] > data_df["medianBrightness"].mean()) + ].index + else: + idx = data_df.index + data_df = data_df.loc[idx] + if ignore_stops: # ignore incorrect encodings + idx = data_df.loc[~data_df["aaSequence"].str.contains("!")].index + self.model = None + # use ProblemSetupInfo name to specify black-box function + if problem_type == "gp": + gp_file_prefix = ( + Path(__file__).parent.resolve() / "assets" / "models" / "gp" / "gfp_gp" + ) + self.model = SequenceGP(load=True, load_path_prefix=gp_file_prefix) + self.f = self._seq_gp_predict + elif problem_type == "elbo": + self.model = self.vae.vae_ + self.f = self._elbo_predict + elif problem_type == "vae": + self.model = self.vae.encoder_ + self.f = self._vae_embedding + else: + raise NotImplementedError( + f"Misspecified info: {info.name} does not contain [gp ; elbo ; vae]!" + ) + self.data_df = data_df.loc[idx] + + x0 = np.array(list(self.reference_entry.aaSequence.values[0]))[ + np.newaxis, : + ] # WT reference sequence + if ( + n_starting_points > 1 + ): # take a random subset of available AA sequence at request + _x0 = np.array( + [list(s) for s in self.data_df.aaSequence[: n_starting_points - 1]] + ) + x0 = np.concatenate([x0, _x0]) + assert x0.shape[0] == n_starting_points + + self.x0 = x0 + + def _seq_gp_predict(self, x: np.ndarray) -> np.ndarray: + """ + Evaluate Listgarten GP on label-encoded sequence input. + Return negative pred.mean of GP (minimization problem) + """ + assert self.model and self.model.__class__.__name__ == "SequenceGP" + le_x = convert_aas_to_idx_array(x) + return -self.model.predict(le_x) # NOTE: predict negative mu + + def _elbo_predict(self, x: np.ndarray) -> np.ndarray: + """ + One Hot encode and VAE evaluate given reference zero point. + Calls Keras engine function evaluation to compute ELBO. + """ + assert self.model and self.model.__class__.__name__ == "Functional" + oh_x = one_hot_encode_aa_array(x) + # model.evaluate takes two array inputs: input , [decoder_out, KLD ref.] + # TODO: batched evaluation not working: returns one value only (not size of batch) -> iterating - fix this for speed-up. + kld_reference_prior = np.zeros([1, oh_x.shape[-1]]) + model_evaluation = np.array( + [ + self.model.evaluate( + _oh_x_seq[np.newaxis, :], + [_oh_x_seq[np.newaxis, :], kld_reference_prior], + batch_size=1, + verbose=0, + ) + for _oh_x_seq in oh_x + ] + ) + # subselect ELBO as first column: + return -model_evaluation[:, 0].reshape(-1, 1) # NOTE: minimize ELBO as target + + def _vae_embedding(self, x: np.ndarray) -> np.ndarray: + """ + One hot encode sequence and VAE embed + """ + assert self.model and self.model.__class__.__name__ == "Functional" + oh_x = one_hot_encode_aa_array(x) + return self.model.predict(oh_x)[0] + + def __call__(self, x: np.array, context=None) -> np.ndarray: + """ + x is encoded sequence return function value given problem name + """ + with torch.no_grad(): + cbas_mu = self.f(x) + return np.array(cbas_mu) + + def __iter__(self, *args, **kwargs): + warn(f"{self.__class__.__name__} iteration invoked. Not implemented!") + + +if __name__ == "__main__": + from poli.core.registry import register_isolated_function + + register_isolated_function( + GFPCBasIsolatedLogic, + name="gfp_cbas__isolated", + conda_environment_name="poli__protein_cbas", + ) diff --git a/src/poli/objective_repository/gfp_cbas/register.py b/src/poli/objective_repository/gfp_cbas/register.py index 5a58791e..a8cac4c3 100644 --- a/src/poli/objective_repository/gfp_cbas/register.py +++ b/src/poli/objective_repository/gfp_cbas/register.py @@ -1,144 +1,92 @@ -from pathlib import Path -from typing import List, Tuple +from typing import Tuple, Literal from warnings import warn import numpy as np -import pandas as pd -import torch from poli.core.abstract_black_box import AbstractBlackBox from poli.core.abstract_problem_factory import AbstractProblemFactory -from poli.core.problem_setup_information import ProblemSetupInformation -from poli.core.util import batch -from poli.core.util.proteins.defaults import AMINO_ACIDS -from poli.core.util.seeding import seed_numpy, seed_python -from poli.objective_repository.gfp_cbas.cbas_alphabet_preprocessing import ( - AA, - convert_aas_to_idx_array, - get_gfp_X_y_aa, - one_hot_encode_aa_array, -) -from poli.objective_repository.gfp_cbas.cbas_wrapper import CBASVAEWrapper -from poli.objective_repository.gfp_cbas.gfp_gp import SequenceGP +from poli.core.black_box_information import BlackBoxInformation +from poli.core.problem import Problem + +from poli.core.util.seeding import seed_python_numpy_and_torch + +from poli.objective_repository.gfp_cbas.information import gfp_cbas_info + +from poli.core.util.isolation.instancing import instance_function_as_isolated_process class GFPCBasBlackBox(AbstractBlackBox): def __init__( self, - info: ProblemSetupInformation, + problem_type: Literal["gp", "vae", "elbo"], + functional_only: bool = False, + ignore_stops: bool = True, + unique=True, + n_starting_points: int = 1, batch_size: int = None, parallelize: bool = False, num_workers: int = None, seed: int = None, - functional_only: bool = False, - ignore_stops: bool = True, - unique=True, + evaluation_budget: int = float("inf"), + force_isolation: bool = False, ): - gfp_path = Path(__file__).parent.resolve() / "assets" - self.info = info - self.vae = CBASVAEWrapper(AA=len(info.alphabet), L=info.max_sequence_length).vae - self.batch_size = batch_size - self.seed = seed - data_df = pd.read_csv(gfp_path / "gfp_data.csv")[ - ["medianBrightness", "std", "nucSequence", "aaSequence"] - ] - gfp_wt_seq = np.atleast_1d( - np.loadtxt(gfp_path / "avGFP_reference_sequence.fa", skiprows=1, dtype=str) - )[0] - self.reference_entry = data_df[ - data_df.nucSequence.str.lower() == gfp_wt_seq.lower() - ] - data_df = data_df.drop( - self.reference_entry.index - ) # take out WT reference sequence - if unique: - data_df = data_df.drop_duplicates(subset="aaSequence") - if self.seed: # if random seed is provided, shuffle the data - data_df = data_df.sample(frac=1, random_state=seed) - if ( - functional_only - ): # if functional only setting, threshold by median Brightness - idx = data_df.loc[ - (data_df["medianBrightness"] > data_df["medianBrightness"].mean()) - ].index - else: - idx = data_df.index - data_df = data_df.loc[idx] - if ignore_stops: # ignore incorrect encodings - idx = data_df.loc[~data_df["aaSequence"].str.contains("!")].index - self.model = None - # use ProblemSetupInfo name to specify black-box function - if "gp" in info.name.lower(): - gp_file_prefix = ( - Path(__file__).parent.resolve() / "assets" / "models" / "gp" / "gfp_gp" - ) - self.model = SequenceGP(load=True, load_path_prefix=gp_file_prefix) - self.f = self._seq_gp_predict - elif "elbo" in info.name.lower(): - self.model = self.vae.vae_ - self.f = self._elbo_predict - elif "vae" in info.name.lower(): - self.model = self.vae.encoder_ - self.f = self._vae_embedding - else: - raise NotImplementedError( - f"Misspecified info: {info.name} does not contain [fluorescence ; elbo ; vae]!" - ) - self.data_df = data_df.loc[idx] - super().__init__(info, batch_size, parallelize, num_workers) - - def _seq_gp_predict(self, x: np.ndarray) -> np.ndarray: - """ - Evaluate Listgarten GP on label-encoded sequence input. - Return negative pred.mean of GP (minimization problem) - """ - assert self.model and self.model.__class__.__name__ == "SequenceGP" - le_x = convert_aas_to_idx_array(x) - return -self.model.predict(le_x) # NOTE: predict negative mu - - def _elbo_predict(self, x: np.ndarray) -> np.ndarray: - """ - One Hot encode and VAE evaluate given reference zero point. - Calls Keras engine function evaluation to compute ELBO. - """ - assert self.model and self.model.__class__.__name__ == "Functional" - oh_x = one_hot_encode_aa_array(x) - # model.evaluate takes two array inputs: input , [decoder_out, KLD ref.] - # TODO: batched evaluation not working: returns one value only (not size of batch) -> iterating - fix this for speed-up. - kld_reference_prior = np.zeros([1, oh_x.shape[-1]]) - model_evaluation = np.array( - [ - self.model.evaluate( - _oh_x_seq[np.newaxis, :], - [_oh_x_seq[np.newaxis, :], kld_reference_prior], - batch_size=1, - verbose=0, - ) - for _oh_x_seq in oh_x - ] + super().__init__( + batch_size=batch_size, + parallelize=parallelize, + num_workers=num_workers, + evaluation_budget=evaluation_budget, ) - # subselect ELBO as first column: - return -model_evaluation[:, 0].reshape(-1, 1) # NOTE: minimize ELBO as target + if not force_isolation: + try: + from poli.objective_repository.gfp_cbas.isolated_function import ( + GFPCBasIsolatedLogic, + ) - def _vae_embedding(self, x: np.ndarray) -> np.ndarray: - """ - One hot encode sequence and VAE embed - """ - assert self.model and self.model.__class__.__name__ == "Functional" - oh_x = one_hot_encode_aa_array(x) - return self.model.predict(oh_x)[0] + self.inner_function = GFPCBasIsolatedLogic( + problem_type=problem_type, + info=gfp_cbas_info, + n_starting_points=n_starting_points, + seed=seed, + functional_only=functional_only, + ignore_stops=ignore_stops, + unique=unique, + ) + except ImportError: + self.inner_function = instance_function_as_isolated_process( + name="gfp_cbas__isolated", + problem_type=problem_type, + info=gfp_cbas_info, + n_starting_points=n_starting_points, + seed=seed, + functional_only=functional_only, + ignore_stops=ignore_stops, + unique=unique, + ) + else: + self.inner_function = instance_function_as_isolated_process( + name="gfp_cbas__isolated", + problem_type=problem_type, + info=gfp_cbas_info, + n_starting_points=n_starting_points, + seed=seed, + functional_only=functional_only, + ignore_stops=ignore_stops, + unique=unique, + ) def _black_box(self, x: np.array, context=None) -> np.ndarray: """ x is encoded sequence return function value given problem name """ - with torch.no_grad(): - cbas_mu = self.f(x) - return np.array(cbas_mu) + return self.inner_function(x, context=context) def __iter__(self, *args, **kwargs): warn(f"{self.__class__.__name__} iteration invoked. Not implemented!") + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + return gfp_cbas_info + class GFPCBasProblemFactory(AbstractProblemFactory): def __init__(self, problem_type: str = "gp") -> None: @@ -149,7 +97,7 @@ def __init__(self, problem_type: str = "gp") -> None: ) self.problem_type = problem_type.lower() - def get_setup_information(self) -> ProblemSetupInformation: + def get_setup_information(self) -> BlackBoxInformation: """ The problem is set up such that all available sequences are provided in x0, however only batch_size amount of observations are known. @@ -158,56 +106,45 @@ def get_setup_information(self) -> ProblemSetupInformation: Given that all X are known it is recommended to use an acquisition function to rank and inquire the highest rated sequences with the _black_box. """ - problem_setup_info = ProblemSetupInformation( - name=f"gfp_cbas_{self.problem_type}", - max_sequence_length=237, # max len of aaSequence - alphabet=AA, - aligned=True, # TODO: perhaps add the fact that there is a random state here? - ) - return problem_setup_info + return gfp_cbas_info def create( self, + problem_type: Literal["gp", "vae", "elbo"] = "gp", + n_starting_points: int = 1, + functional_only: bool = False, + unique: bool = True, seed: int = None, batch_size: int = None, parallelize: bool = False, num_workers: int = None, - evaluation_budget: int = 100000, - n_starting_points: int = 1, - problem_type: str = "gp", - ) -> Tuple[AbstractBlackBox, np.ndarray, np.ndarray]: + evaluation_budget: int = float("inf"), + ) -> Problem: """ Seed value required to shuffle the data, otherwise CSV asset data index unchanged. We optimize with respect to one GFP WT sequence by default. If more starting points are requested the sequences are provided at random. """ self.problem_type = problem_type - seed_numpy(seed) - seed_python(seed) + if seed is not None: + seed_python_numpy_and_torch(seed) problem_info = self.get_setup_information() f = GFPCBasBlackBox( - info=problem_info, + problem_type=problem_type, + functional_only=functional_only, + unique=unique, + n_starting_points=n_starting_points, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, seed=seed, + evaluation_budget=evaluation_budget, ) - if n_starting_points < 1: - raise ValueError("Cannot specify less than one sequence!") - x0 = np.array(list(f.reference_entry.aaSequence.values[0]))[ - np.newaxis, : - ] # WT reference sequence - if ( - n_starting_points > 1 - ): # take a random subset of available AA sequence at request - _x0 = np.array( - [list(s) for s in f.data_df.aaSequence[: n_starting_points - 1]] - ) - x0 = np.concatenate([x0, _x0]) - assert x0.shape[0] == n_starting_points - f_0 = f(x0) + x0 = f.inner_function.x0 + + problem = Problem(f, x0) - return f, x0, f_0 + return problem if __name__ == "__main__": diff --git a/src/poli/objective_repository/gfp_select/environment.yml b/src/poli/objective_repository/gfp_select/environment.yml index a5ec7e02..dedfcfa2 100644 --- a/src/poli/objective_repository/gfp_select/environment.yml +++ b/src/poli/objective_repository/gfp_select/environment.yml @@ -1,4 +1,4 @@ -name: poli__protein +name: poli__protein_cbas channels: - defaults dependencies: diff --git a/src/poli/objective_repository/gfp_select/information.py b/src/poli/objective_repository/gfp_select/information.py new file mode 100644 index 00000000..a56bde31 --- /dev/null +++ b/src/poli/objective_repository/gfp_select/information.py @@ -0,0 +1,16 @@ +from poli.core.black_box_information import BlackBoxInformation + +from poli.core.util.proteins.defaults import AMINO_ACIDS + +gfp_select_info = BlackBoxInformation( + name="gfp_select", + max_sequence_length=237, # max len of aaSequence + aligned=True, # TODO: perhaps add the fact that there is a random state here? + fixed_length=True, + deterministic=False, + alphabet=AMINO_ACIDS, + log_transform_recommended=False, + discrete=True, + fidelity=None, + padding_token="", +) diff --git a/src/poli/objective_repository/gfp_select/isolated_function.py b/src/poli/objective_repository/gfp_select/isolated_function.py new file mode 100644 index 00000000..32d68251 --- /dev/null +++ b/src/poli/objective_repository/gfp_select/isolated_function.py @@ -0,0 +1,58 @@ +from pathlib import Path +from typing import Tuple +import numpy as np +import pandas as pd + +from poli.core.abstract_black_box import AbstractBlackBox +from poli.core.abstract_isolated_function import AbstractIsolatedFunction +from poli.core.abstract_problem_factory import AbstractProblemFactory +from poli.core.problem_setup_information import ProblemSetupInformation +from poli.core.util.proteins.defaults import AMINO_ACIDS +from poli.core.util.seeding import seed_numpy, seed_python + + +class GFPSelectIsolatedLogic(AbstractIsolatedFunction): + def __init__( + self, + seed: int = None, + ): + gfp_df_path = Path(__file__).parent.resolve() / "assets" / "gfp_data.csv" + self.seed = seed + self.gfp_lookup_df = pd.read_csv(gfp_df_path)[ + ["medianBrightness", "aaSequence"] + ] + + randomized_df = self.gfp_lookup_df.sample( + frac=1, random_state=seed + ).reset_index() + # create 2D array for blackbox evaluation + x0 = np.array([list(_s) for _s in randomized_df.aaSequence.to_numpy()]) + + self.x0 = x0 + + def __call__(self, x: np.array, context=None) -> np.ndarray: + """ + x is string sequence which we look-up in avilable df, return median Brightness + """ + if isinstance(x, np.ndarray): + _arr = x.copy() + x = ["".join(_seq) for _seq in _arr] + ys = [] + for _x in x: + seq_subsets = self.gfp_lookup_df[ + self.gfp_lookup_df.aaSequence.str.lower() == _x.lower() + ] + # multiple matches possible, shuffle and return one: + candidate = seq_subsets.sample(n=1, random_state=self.seed) + ys.append(candidate.medianBrightness) + return np.array(ys) + + +if __name__ == "__main__": + from poli.core.registry import register_isolated_function + + register_isolated_function( + GFPSelectIsolatedLogic, + name="gfp_select__isolated", + conda_environment_name="poli__protein_cbas", + ) diff --git a/src/poli/objective_repository/gfp_select/register.py b/src/poli/objective_repository/gfp_select/register.py index fd851b9e..efdcca91 100644 --- a/src/poli/objective_repository/gfp_select/register.py +++ b/src/poli/objective_repository/gfp_select/register.py @@ -1,54 +1,62 @@ -from pathlib import Path -from typing import List, Tuple +from typing import Tuple import numpy as np -import pandas as pd from poli.core.abstract_black_box import AbstractBlackBox from poli.core.abstract_problem_factory import AbstractProblemFactory -from poli.core.problem_setup_information import ProblemSetupInformation -from poli.core.util import batch -from poli.core.util.proteins.defaults import AMINO_ACIDS -from poli.core.util.seeding import seed_numpy, seed_python +from poli.core.black_box_information import BlackBoxInformation +from poli.core.problem import Problem +from poli.core.util.seeding import seed_python_numpy_and_torch +from poli.core.util.isolation.instancing import instance_function_as_isolated_process -class GFPBlackBox(AbstractBlackBox): +from poli.objective_repository.gfp_select.information import gfp_select_info + + +class GFPSelectionBlackBox(AbstractBlackBox): def __init__( self, - info: ProblemSetupInformation, batch_size: int = None, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), seed: int = None, + force_isolation: bool = False, ): - gfp_df_path = Path(__file__).parent.resolve() / "assets" / "gfp_data.csv" - self.batch_size = batch_size - self.seed = seed - self.gfp_lookup_df = pd.read_csv(gfp_df_path)[ - ["medianBrightness", "aaSequence"] - ] - super().__init__(info, batch_size, parallelize, num_workers, evaluation_budget) + super().__init__( + batch_size=batch_size, + parallelize=parallelize, + num_workers=num_workers, + evaluation_budget=evaluation_budget, + ) + if not force_isolation: + try: + from poli.objective_repository.gfp_select.isolated_function import ( + GFPSelectIsolatedLogic, + ) + + self.inner_function = GFPSelectIsolatedLogic(seed=seed) + except ImportError: + self.inner_function = instance_function_as_isolated_process( + name="gfp_select__isolated", seed=seed + ) + else: + self.inner_function = instance_function_as_isolated_process( + name="gfp_select__isolated", seed=seed + ) def _black_box(self, x: np.array, context=None) -> np.ndarray: """ x is string sequence which we look-up in avilable df, return median Brightness """ - if isinstance(x, np.ndarray): - _arr = x.copy() - x = ["".join(_seq) for _seq in _arr] - ys = [] - for _x in x: - seq_subsets = self.gfp_lookup_df[ - self.gfp_lookup_df.aaSequence.str.lower() == _x.lower() - ] - # multiple matches possible, shuffle and return one: - candidate = seq_subsets.sample(n=1, random_state=self.seed) - ys.append(candidate.medianBrightness) - return np.array(ys) + return self.inner_function(x, context) + + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + return gfp_select_info class GFPSelectionProblemFactory(AbstractProblemFactory): - def get_setup_information(self) -> ProblemSetupInformation: + def get_setup_information(self) -> BlackBoxInformation: """ The problem is set up such that all available sequences are provided in x0, however only batch_size amount of observations are known. @@ -57,13 +65,7 @@ def get_setup_information(self) -> ProblemSetupInformation: Given that all X are known it is recommended to use an acquisition function to rank and inquire the highest rated sequences with the _black_box. """ - problem_setup_info = ProblemSetupInformation( - name="gfp_select", - max_sequence_length=237, # max len of aaSequence - alphabet=AMINO_ACIDS, - aligned=True, # TODO: perhaps add the fact that there is a random state here? - ) - return problem_setup_info + return gfp_select_info def create( self, @@ -72,25 +74,24 @@ def create( parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - ) -> Tuple[AbstractBlackBox, np.ndarray, np.ndarray]: - seed_numpy(seed) - seed_python(seed) - problem_info = self.get_setup_information() - f = GFPBlackBox( - info=problem_info, + force_isolation: bool = False, + ) -> Problem: + if seed is not None: + seed_python_numpy_and_torch(seed) + + f = GFPSelectionBlackBox( batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, seed=seed, + force_isolation=force_isolation, ) + x0 = f.inner_function.x0 - randomized_df = f.gfp_lookup_df.sample(frac=1, random_state=seed).reset_index() - # create 2D array for blackbox evaluation - x0 = np.array([list(_s) for _s in randomized_df.aaSequence.to_numpy()]) - f_0 = f(x0[:batch_size]) + problem = Problem(f, x0) - return f, x0, f_0 + return problem if __name__ == "__main__": @@ -99,5 +100,5 @@ def create( gfp_problem_factory = GFPSelectionProblemFactory() register_problem( gfp_problem_factory, - conda_environment_name="poli__protein", + conda_environment_name="poli__protein_cbas", ) diff --git a/src/poli/objective_repository/penalized_logp_lambo/environment.yml b/src/poli/objective_repository/penalized_logp_lambo/environment.yml index a6d5b64f..d9a2f464 100644 --- a/src/poli/objective_repository/penalized_logp_lambo/environment.yml +++ b/src/poli/objective_repository/penalized_logp_lambo/environment.yml @@ -29,4 +29,5 @@ dependencies: - configparse - h5py - tqdm - - scikit-learn \ No newline at end of file + - scikit-learn + - "git+https://github.com/samuelstanton/lambo.git@431b052ad0e54a1ba4519272725310127c6377f1" \ No newline at end of file diff --git a/src/poli/objective_repository/penalized_logp_lambo/information.py b/src/poli/objective_repository/penalized_logp_lambo/information.py new file mode 100644 index 00000000..362124b5 --- /dev/null +++ b/src/poli/objective_repository/penalized_logp_lambo/information.py @@ -0,0 +1,16 @@ +import numpy as np + +from poli.core.black_box_information import BlackBoxInformation + +penalized_logp_lambo_info = BlackBoxInformation( + name="penalized_logp_lambo", + max_sequence_length=np.inf, + aligned=False, + fixed_length=False, + alphabet=None, # TODO: add when we settle for an alphabet + deterministic=True, + log_transform_recommended=False, + discrete=True, + fidelity=None, + padding_token="", +) diff --git a/src/poli/objective_repository/penalized_logp_lambo/isolated_function.py b/src/poli/objective_repository/penalized_logp_lambo/isolated_function.py new file mode 100644 index 00000000..2648d8e0 --- /dev/null +++ b/src/poli/objective_repository/penalized_logp_lambo/isolated_function.py @@ -0,0 +1,118 @@ +""" +This module implements LogP in _exactly_ the same was +as LaMBO does it [1]. We do this by importing the function +they use to compute `logp`. + +References +---------- +[1] “Accelerating Bayesian Optimization for Biological Sequence Design with Denoising Autoencoders.” +Stanton, Samuel, Wesley Maddox, Nate Gruver, Phillip Maffettone, +Emily Delaney, Peyton Greenside, and Andrew Gordon Wilson. +arXiv, July 12, 2022. http://arxiv.org/abs/2203.12742. +""" + +import logging +import os +import numpy as np +from pathlib import Path + +import lambo +from lambo.tasks.chem.logp import logP +from lambo import __file__ as project_root_file + +from poli.core.abstract_isolated_function import AbstractIsolatedFunction + +from poli.core.util.chemistry.string_to_molecule import translate_selfies_to_smiles + +from poli.core.util.files.download_files_from_github import ( + download_file_from_github_repository, +) + + +project_root = os.path.dirname(os.path.dirname(project_root_file)) +LAMBO_IN_POLI_OBJECTIVES_PATH = Path.home() / ".poli_objectives" / "lambo" +LAMBO_IN_POLI_OBJECTIVES_PATH.mkdir(parents=True, exist_ok=True) + +LAMBO_PACKAGE_ROOT = Path(lambo.__file__).parent.resolve() + + +def _download_assets_from_lambo(): + if os.environ.get("GITHUB_TOKEN_FOR_POLI") is None: + logging.warning( + "This black box objective function require downloading files " + "from GitHub. Since the API rate limit is 60 requests per hour, " + "we recommend creating a GitHub token and setting it as an " + "environment variable called GITHUB_TOKEN_FOR_POLI. " + "To create a GitHub token like this, follow the instructions here: " + "https://docs.github.com/en/authentication/keeping-your-account-and-data-secure/managing-your-personal-access-tokens#creating-a-fine-grained-personal-access-token" + ) + + # We should download files that are necessary, just like in + # the other lambo objective function. + + # These files are lambo/tasks/chem/SA_Score/fpscores.pkl.gz + fpscores_filepath = ( + LAMBO_PACKAGE_ROOT / "tasks" / "chem" / "SA_Score" / "fpscores.pkl.gz" + ) + if not fpscores_filepath.exists(): + download_file_from_github_repository( + "samuelstanton/lambo", + "lambo/tasks/chem/SA_Score/fpscores.pkl.gz", + str(fpscores_filepath), + commit_sha="b8ea4e9", + parent_folders_exist_ok=True, + verbose=True, + ) + + +class PenalizedLogPIsolatedLogic(AbstractIsolatedFunction): + def __init__( + self, + from_smiles: bool = True, + penalized: bool = True, + ): + """ + TODO: document + """ + self.from_smiles = from_smiles + self.penalized = penalized + _download_assets_from_lambo() + + def __call__(self, x: np.ndarray, context: dict = None): + """ + Assuming that x is an array of strings (of shape [b,L]), + we concatenate, translate to smiles if it's + necessary, and then computes the penalized logP. + + If the inputs are SELFIES, it translates first to SMILES, + and then computes the penalized logP. If the translation + threw an error, we return NaN instead. + """ + if not x.dtype.kind in ["U", "S"]: + raise ValueError( + f"We expect x to be an array of strings, but we got {x.dtype}" + ) + + molecule_strings = ["".join([x_ij for x_ij in x_i.flatten()]) for x_i in x] + + if not self.from_smiles: + molecule_strings = translate_selfies_to_smiles(molecule_strings) + + logp_scores = [] + for molecule_string in molecule_strings: + if molecule_string is None: + logp_scores.append(np.nan) + else: + logp_scores.append(logP(molecule_string, penalized=self.penalized)) + + return np.array(logp_scores).reshape(-1, 1) + + +if __name__ == "__main__": + from poli.core.registry import register_isolated_function + + register_isolated_function( + PenalizedLogPIsolatedLogic, + name="penalized_logp_lambo__isolated", + conda_environment_name="poli__lambo", + ) diff --git a/src/poli/objective_repository/penalized_logp_lambo/register.py b/src/poli/objective_repository/penalized_logp_lambo/register.py index 04d009ed..d02abf01 100644 --- a/src/poli/objective_repository/penalized_logp_lambo/register.py +++ b/src/poli/objective_repository/penalized_logp_lambo/register.py @@ -11,18 +11,21 @@ arXiv, July 12, 2022. http://arxiv.org/abs/2203.12742. """ -from typing import Tuple +from typing import Tuple, Literal import numpy as np -from lambo.tasks.chem.logp import logP - from poli.core.abstract_black_box import AbstractBlackBox from poli.core.abstract_problem_factory import AbstractProblemFactory -from poli.core.problem_setup_information import ProblemSetupInformation +from poli.core.black_box_information import BlackBoxInformation +from poli.core.problem import Problem + +from poli.core.util.isolation.instancing import instance_function_as_isolated_process -from poli.core.util.chemistry.string_to_molecule import translate_selfies_to_smiles +from poli.core.util.seeding import seed_python_numpy_and_torch -from poli.core.util.seeding import seed_numpy, seed_python +from poli.objective_repository.penalized_logp_lambo.information import ( + penalized_logp_lambo_info, +) class PenalizedLogPLamboBlackBox(AbstractBlackBox): @@ -38,26 +41,45 @@ class PenalizedLogPLamboBlackBox(AbstractBlackBox): def __init__( self, - info: ProblemSetupInformation, + string_representation: Literal["SMILES", "SELFIES"] = "SMILES", + penalized: bool = True, batch_size: int = None, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - from_smiles: bool = True, - penalized: bool = True, + force_isolation: bool = False, ): """ TODO: document """ super().__init__( - info=info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, ) - self.from_smiles = from_smiles - self.penalized = penalized + from_smiles = string_representation.upper() == "SMILES" + if not force_isolation: + try: + from poli.objective_repository.penalized_logp_lambo.isolated_function import ( + PenalizedLogPIsolatedLogic, + ) + + self.inner_function = PenalizedLogPIsolatedLogic( + from_smiles=from_smiles, penalized=penalized + ) + except ImportError: + self.inner_function = instance_function_as_isolated_process( + name="penalized_logp_lambo__isolated", + from_smiles=from_smiles, + penalized=penalized, + ) + else: + self.inner_function = instance_function_as_isolated_process( + name="penalized_logp_lambo__isolated", + from_smiles=from_smiles, + penalized=penalized, + ) def _black_box(self, x: np.ndarray, context: dict = None): """ @@ -69,35 +91,17 @@ def _black_box(self, x: np.ndarray, context: dict = None): and then computes the penalized logP. If the translation threw an error, we return NaN instead. """ - if not x.dtype.kind in ["U", "S"]: - raise ValueError( - f"We expect x to be an array of strings, but we got {x.dtype}" - ) + return self.inner_function(x, context) - molecule_strings = ["".join([x_ij for x_ij in x_i.flatten()]) for x_i in x] - - if not self.from_smiles: - molecule_strings = translate_selfies_to_smiles(molecule_strings) - - logp_scores = [] - for molecule_string in molecule_strings: - if molecule_string is None: - logp_scores.append(np.nan) - else: - logp_scores.append(logP(molecule_string, penalized=self.penalized)) - - return np.array(logp_scores).reshape(-1, 1) + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + return penalized_logp_lambo_info class PenalizedLogPLamboProblemFactory(AbstractProblemFactory): - def get_setup_information(self) -> ProblemSetupInformation: + def get_setup_information(self) -> BlackBoxInformation: # TODO: do they have an alphabet? - return ProblemSetupInformation( - name="penalized_logp_lambo", - max_sequence_length=np.inf, - aligned=False, - alphabet=None, - ) + return penalized_logp_lambo_info def create( self, @@ -108,9 +112,10 @@ def create( parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), + force_isolation: bool = False, ) -> Tuple[AbstractBlackBox, np.ndarray, np.ndarray]: - seed_numpy(seed) - seed_python(seed) + if seed is not None: + seed_python_numpy_and_torch(seed) if string_representation.upper() not in ["SMILES", "SELFIES"]: raise ValueError( @@ -118,15 +123,14 @@ def create( "String representation must be either 'SMILES' or 'SELFIES'." ) - problem_info = self.get_setup_information() f = PenalizedLogPLamboBlackBox( - problem_info, + string_representation=string_representation.upper(), + penalized=penalized, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, - from_smiles=(string_representation.upper() == "SMILES"), - penalized=penalized, + force_isolation=force_isolation, ) if string_representation.upper() == "SMILES": @@ -134,7 +138,9 @@ def create( else: x0 = np.array([["[C]"]]) - return f, x0, f(x0) + problem = Problem(f, x0) + + return problem if __name__ == "__main__": diff --git a/src/poli/objective_repository/rasp/information.py b/src/poli/objective_repository/rasp/information.py new file mode 100644 index 00000000..8c9bf7e0 --- /dev/null +++ b/src/poli/objective_repository/rasp/information.py @@ -0,0 +1,18 @@ +import numpy as np + +from poli.core.black_box_information import BlackBoxInformation + +from poli.core.util.proteins.defaults import AMINO_ACIDS + +rasp_information = BlackBoxInformation( + name="rasp", + max_sequence_length=np.inf, + aligned=True, + fixed_length=False, + deterministic=True, + alphabet=AMINO_ACIDS, + log_transform_recommended=False, + discrete=True, + fidelity="low", + padding_token="", +) diff --git a/src/poli/objective_repository/rasp/isolated_function.py b/src/poli/objective_repository/rasp/isolated_function.py new file mode 100644 index 00000000..e572f710 --- /dev/null +++ b/src/poli/objective_repository/rasp/isolated_function.py @@ -0,0 +1,396 @@ +""" +This module implements Rapid Stability Predictions (RaSP), +using their open-source code [1]. + +From a bird's eye view, RaSP is a black box that starts +with a collection of wildtype pdb files, and assesses the +stability of a (single-site) mutant. For the informed reader, +this black box can be considered a drop-in replacement of FoldX, +or Rosetta. + +[1] “Rapid Protein Stability Prediction Using Deep Learning Representations.” +Blaabjerg, Lasse M, Maher M Kassem, Lydia L Good, Nicolas Jonsson, +Matteo Cagiada, Kristoffer E Johansson, Wouter Boomsma, Amelie Stein, +and Kresten Lindorff-Larsen. Edited by José D Faraldo-Gómez, +Detlef Weigel, Nir Ben-Tal, and Julian Echave. eLife 12 +(May 2023): e82593. https://doi.org/10.7554/eLife.82593. + +""" + +from typing import Union, List +from pathlib import Path +from uuid import uuid4 +from time import time +from collections import defaultdict + +from poli.core.abstract_isolated_function import AbstractIsolatedFunction + +from poli.core.util.proteins.rasp import ( + RaspInterface, + load_cavity_and_downstream_models, +) + +from poli.core.util.proteins.pdb_parsing import ( + parse_pdb_as_residue_strings, + parse_pdb_as_residues, +) +from poli.core.util.proteins.mutations import find_closest_wildtype_pdb_file_to_mutant + +import numpy as np + +RASP_NUM_ENSEMBLE = 10 +RASP_DEVICE = "cpu" + +THIS_DIR = Path(__file__).parent.resolve() +HOME_DIR = THIS_DIR.home() +RASP_DIR = HOME_DIR / ".poli_objectives" / "rasp" +RASP_DIR.mkdir(parents=True, exist_ok=True) + +# This is the folder where all the files +# generated by RaSP will be stored. +# Feel free to change it if you want +# to keep the files somewhere else by +# passing tmp_folder to the black box. +# TODO: what happens if the user is on Windows? + +# As a brief summary, this is what RaSP will +# do inside this folder: it will create 4 +# subfolders inside it, one for each step +# of the pipeline (raw, cleaned, parsed, output). +# +# - raw contains a version of the PDBs with only +# the chain of interest. +# +# - cleaned contains a version of the PDBs with +# only the atoms of interest. +# +# - parsed contains an .npz file with the variables +# of interest, and +# +# - output contains the predictions of the model. +DEFAULT_TMP_PATH = Path("/tmp").resolve() + + +class RaspIsolatedLogic(AbstractIsolatedFunction): + """ + RaSP internal implementation. + + Parameters + ---------- + wildtype_pdb_path : Union[Path, List[Path]] + The path(s) to the wildtype PDB file(s), by default None. + chains_to_keep : List[str], optional + The chains to keep in the PDB file(s), by default we + keep the chain "A" for all pdbs passed. + alphabet : List[str], optional + The alphabet for the problem, by default we use + the amino acid list provided in poli.core.util.proteins.defaults. + experiment_id : str, optional + The experiment ID, by default None. + tmp_folder : Path, optional + The temporary folder path, by default None. + + Methods + ------- + _black_box(x, context=None) + The main black box method that performs the computation, i.e. + it computes the stability of the mutant(s) in x. + _clean_wildtype_pdb_files() + This function cleans the wildtype pdb files + stored in self.wildtype_pdb_paths, using + cached results if they exist. + + + Raises + ------ + AssertionError + If wildtype_pdb_path is not provided. + + Notes + ----- + - The wildtype_pdb_path can be a single Path object or a list of Path objects. + - If chains_to_keep is not provided, it defaults to keeping chain A for all wildtypes. + - If experiment_id is not provided, it is generated using the current timestamp and a random UUID. + - If tmp_folder is not provided, it defaults to the default temporary path. + """ + + def __init__( + self, + wildtype_pdb_path: Union[Path, List[Path]], + chains_to_keep: List[str] = None, + experiment_id: str = None, + tmp_folder: Path = None, + ): + """ + Initialize the RaSP Register object. + + Parameters: + ----------- + wildtype_pdb_path : Union[Path, List[Path]] + The path(s) to the wildtype PDB file(s). + chains_to_keep : List[str], optional + The chains to keep in the PDB file(s), by default we + keep the chain "A" for all pdbs passed. + alphabet : List[str], optional + The alphabet for the problem, by default we use + the amino acid list provided in poli.core.util.proteins.defaults. + experiment_id : str, optional + The experiment ID, by default None. + tmp_folder : Path, optional + The temporary folder path, by default None. + + Raises: + ------- + AssertionError + If wildtype_pdb_path is not provided. + + Notes: + ------ + - The wildtype_pdb_path can be a single Path object or a list of Path objects. + - If chains_to_keep is not provided, it defaults to keeping chain A for all wildtypes. + - If experiment_id is not provided, it is generated using the current timestamp and a random UUID. + - If tmp_folder is not provided, it defaults to the default temporary path. + """ + assert wildtype_pdb_path is not None, ( + "Missing required argument wildtype_pdb_file. " + "Did you forget to pass it to create and into the black box?" + ) + + if isinstance(wildtype_pdb_path, str): + wildtype_pdb_path = Path(wildtype_pdb_path.strip()) + + if isinstance(wildtype_pdb_path, Path): + wildtype_pdb_path = [wildtype_pdb_path] + + if isinstance(wildtype_pdb_path, list): + if isinstance(wildtype_pdb_path[0], str): + # Assuming that wildtype_pdb_path is a list of strings + wildtype_pdb_path = [Path(x.strip()) for x in wildtype_pdb_path] + elif isinstance(wildtype_pdb_path[0], Path): + pass + + # By this point, we can make sure the wildtype_pdb_path + # is a list of Path objects. + assert all([x.exists() for x in wildtype_pdb_path]), ( + "One of the wildtype PDBs does not exist. " + "Please check the path and try again." + ) + + self.wildtype_pdb_paths = wildtype_pdb_path + + self.wildtype_resiudes = [ + parse_pdb_as_residues(pdb_file) for pdb_file in wildtype_pdb_path + ] + + self.wildtype_amino_acids = [ + parse_pdb_as_residue_strings(pdb_file) for pdb_file in wildtype_pdb_path + ] + + self.wildtype_residue_strings = [ + "".join(amino_acids) for amino_acids in self.wildtype_amino_acids + ] + + # Validating the chains to keep + if isinstance(chains_to_keep, type(None)): + # Defaulting to always keeping chain A. + chains_to_keep = ["A"] * len(self.wildtype_pdb_paths) + + if isinstance(chains_to_keep, str): + chains_to_keep = [chains_to_keep] * len(self.wildtype_pdb_paths) + + if isinstance(chains_to_keep, list): + assert len(chains_to_keep) == len(self.wildtype_pdb_paths), ( + "The number of chains to keep must be the same as the number of wildtypes." + " You can specify a single chain to keep for all wildtypes, or a list of chains." + ) + + # At this point, we are sure that chains_to_keep is a list of strings + self.chains_to_keep = chains_to_keep + + if experiment_id is None: + experiment_id = f"{int(time())}_{str(uuid4())[:8]}" + self.experiment_id = experiment_id + + self.tmp_folder = tmp_folder if tmp_folder is not None else DEFAULT_TMP_PATH + + # We need to preprocess these pdbs if they haven't + # been preprocessed. This calls for a new folder + # in tmp where _all_ pdbs are preprocessed and + # stored... (?) + self.clean_wildtype_pdb_files = None + + # After this, self.clean_wildtype_pdb_files is a + # list of Path objects. + self.working_dir = self.tmp_folder / "RaSP_tmp_files" / self.experiment_id + self.rasp_interface = RaspInterface(working_dir=self.working_dir) + self._clean_wildtype_pdb_files() + + x0_pre_array = [] + for clean_wildtype_pdb_file in self.clean_wildtype_pdb_files: + # Loads up the wildtype pdb files as strings + wildtype_string = self.parse_pdb_as_residue_strings(clean_wildtype_pdb_file) + x0_pre_array.append(list(wildtype_string)) + + # Padding all of them to the longest sequence + max_len = max([len(x) for x in x0_pre_array]) + x0_pre_array = [x + [""] * (max_len - len(x)) for x in x0_pre_array] + + self.x0 = np.array(x0_pre_array) + + def _clean_wildtype_pdb_files(self): + """ + This function cleans the wildtype pdb files + stored in self.wildtype_pdb_paths, using + cached results if they exist. + """ + + # We make sure the PDBs are cleaned. + # TODO: add chain to the name of the file + for wildtype_pdb_path, chain_to_keep in zip( + self.wildtype_pdb_paths, self.chains_to_keep + ): + if not ( + self.working_dir + / "raw" + / f"{wildtype_pdb_path.stem}_{chain_to_keep}.pdb" + ).exists(): + self.rasp_interface.raw_pdb_to_unique_chain( + wildtype_pdb_path, chain=chain_to_keep + ) + + if not ( + self.working_dir + / "cleaned" + / f"{wildtype_pdb_path.stem}_{chain_to_keep}_clean.pdb" + ).exists(): + self.rasp_interface.unique_chain_to_clean_pdb(wildtype_pdb_path) + + if not ( + self.working_dir + / "parsed" + / f"{wildtype_pdb_path.stem}_{chain_to_keep}_clean_coordinate_features.npz" + ).exists(): + self.rasp_interface.cleaned_to_parsed_pdb(wildtype_pdb_path) + + self.clean_wildtype_pdb_files = [ + self.working_dir + / "cleaned" + / f"{wildtype_pdb_path.stem}_query_protein_uniquechain_clean.pdb" + for wildtype_pdb_path in self.wildtype_pdb_paths + ] + + def parse_pdb_as_residue_strings(self, pdb_file: Path) -> List[str]: + return parse_pdb_as_residue_strings(pdb_file) + + def __call__(self, x, context=None): + """ + Computes the stability of the mutant(s) in x. + + Parameters + ---------- + x : np.ndarray + Input array of shape [b, L] containing strings. + context : dict, optional + Additional context information (default is None). + + Returns + ------- + y : np.ndarray + The stability of the mutant(s) in x. + + Notes + ----- + - x is a np.array[str] of shape [b, L], where L is the length + of the longest sequence in the batch, and b is the batch size. + We process it by concantenating the array into a single string, + where we assume the padding to be an empty string (if there was any). + Each of these x_i's will be matched to the wildtype in self. wildtype_residue_strings with the lowest Hamming distance. + """ + # Creating an interface for this experiment id + + # We need to find the closest wildtype to each of the + # sequences in x. For this, we need to compute the + # Hamming distance between each of the sequences in x + # and each of the wildtypes in self.wildtype_residue_strings. + + # closest_wildtypes will be a dictionary + # of the form {wildtype_path: List[str] of mutations} + closest_wildtypes = defaultdict(list) + mutant_residue_strings = [] + for x_i in x: + # Assuming x_i is an array of strings + mutant_residue_string = "".join(x_i) + ( + closest_wildtype_pdb_file, + hamming_distance, + ) = find_closest_wildtype_pdb_file_to_mutant( + self.clean_wildtype_pdb_files, + mutant_residue_string, + return_hamming_distance=True, + ) + + if hamming_distance > 1: + raise ValueError("RaSP is only able to simulate single mutations.") + + closest_wildtypes[closest_wildtype_pdb_file].append(mutant_residue_string) + mutant_residue_strings.append(mutant_residue_string) + + # Loading the models in preparation for inference + cavity_model_net, ds_model_net = load_cavity_and_downstream_models() + dataset_key = "predictions" + + # STEP 2 and 3: + # Creating the dataframe with the relevant mutations + # PER wildtype pdb file. + + # We will store the results in a dictionary + # of the form {mutant_string: score}. + results = {} + for ( + closest_wildtype_pdb_file, + mutant_residue_strings_for_wildtype, + ) in closest_wildtypes.items(): + df_structure = self.rasp_interface.create_df_structure( + closest_wildtype_pdb_file, + mutant_residue_strings=mutant_residue_strings_for_wildtype, + ) + + # STEP 3: + # Predicting + df_ml = self.rasp_interface.predict( + cavity_model_net, + ds_model_net, + df_structure, + dataset_key, + RASP_NUM_ENSEMBLE, + RASP_DEVICE, + ) + + for ( + mutant_residue_string_for_wildtype + ) in mutant_residue_strings_for_wildtype: + results[mutant_residue_string_for_wildtype] = df_ml["score_ml"][ + df_ml["mutant_residue_string"] == mutant_residue_string_for_wildtype + ].values + + # To reconstruct the final score, we rely + # on mutant_residue_strings, which is a list + # of strings IN THE SAME ORDER as the input + # vector x. + return np.array( + [ + results[mutant_residue_string] + for mutant_residue_string in mutant_residue_strings + ] + ).reshape(-1, 1) + + +if __name__ == "__main__": + from poli.core.registry import register_isolated_function + + register_isolated_function( + RaspIsolatedLogic, + name="rasp__isolated", + conda_environment_name="poli__rasp", + force=True, + ) diff --git a/src/poli/objective_repository/rasp/register.py b/src/poli/objective_repository/rasp/register.py index 3c5aace2..266305b4 100644 --- a/src/poli/objective_repository/rasp/register.py +++ b/src/poli/objective_repository/rasp/register.py @@ -17,62 +17,22 @@ """ -from typing import Union, List, Tuple +from typing import Union, List from pathlib import Path -from uuid import uuid4 -from time import time -from collections import defaultdict from poli.core.abstract_black_box import AbstractBlackBox from poli.core.abstract_problem_factory import AbstractProblemFactory -from poli.core.problem_setup_information import ProblemSetupInformation - -from poli.core.util.proteins.rasp import ( - RaspInterface, - load_cavity_and_downstream_models, -) - -from poli.core.util.proteins.pdb_parsing import ( - parse_pdb_as_residue_strings, - parse_pdb_as_residues, -) -from poli.core.util.proteins.mutations import find_closest_wildtype_pdb_file_to_mutant -from poli.core.util.proteins.defaults import AMINO_ACIDS +from poli.core.black_box_information import BlackBoxInformation +from poli.core.problem import Problem + from poli.core.util.seeding import seed_python_numpy_and_torch -import numpy as np +from poli.core.util.isolation.instancing import instance_function_as_isolated_process + +from poli.objective_repository.rasp.information import rasp_information -RASP_NUM_ENSEMBLE = 10 -RASP_DEVICE = "cpu" - -THIS_DIR = Path(__file__).parent.resolve() -HOME_DIR = THIS_DIR.home() -RASP_DIR = HOME_DIR / ".poli_objectives" / "rasp" -RASP_DIR.mkdir(parents=True, exist_ok=True) - -# This is the folder where all the files -# generated by RaSP will be stored. -# Feel free to change it if you want -# to keep the files somewhere else by -# passing tmp_folder to the black box. -# TODO: what happens if the user is on Windows? - -# As a brief summary, this is what RaSP will -# do inside this folder: it will create 4 -# subfolders inside it, one for each step -# of the pipeline (raw, cleaned, parsed, output). -# -# - raw contains a version of the PDBs with only -# the chain of interest. -# -# - cleaned contains a version of the PDBs with -# only the atoms of interest. -# -# - parsed contains an .npz file with the variables -# of interest, and -# -# - output contains the predictions of the model. -DEFAULT_TMP_PATH = Path("/tmp").resolve() + +import numpy as np class RaspBlackBox(AbstractBlackBox): @@ -81,28 +41,24 @@ class RaspBlackBox(AbstractBlackBox): Parameters ---------- - info : ProblemSetupInformation - The problem setup information object. - batch_size : int, optional - The batch size for parallel evaluation, by default None. - parallelize : bool, optional - Flag indicating whether to parallelize evaluation, by default False. - num_workers : int, optional - The number of workers for parallel evaluation, by default None. - evaluation_budget : int, optional - The evaluation budget, by default float("inf"). wildtype_pdb_path : Union[Path, List[Path]] The path(s) to the wildtype PDB file(s), by default None. chains_to_keep : List[str], optional The chains to keep in the PDB file(s), by default we keep the chain "A" for all pdbs passed. - alphabet : List[str], optional - The alphabet for the problem, by default we use - the amino acid list provided in poli.core.util.proteins.defaults. experiment_id : str, optional The experiment ID, by default None. tmp_folder : Path, optional - The temporary folder path, by default None. + The temporary folder path, by default None, which means + we will keep temporary files in /tmp. + batch_size : int, optional + The batch size for parallel evaluation, by default None. + parallelize : bool, optional + Flag indicating whether to parallelize evaluation, by default False. + num_workers : int, optional + The number of workers for parallel evaluation, by default None. + evaluation_budget : int, optional + The evaluation budget, by default float("inf"). Methods ------- @@ -130,24 +86,21 @@ class RaspBlackBox(AbstractBlackBox): def __init__( self, - info: ProblemSetupInformation, wildtype_pdb_path: Union[Path, List[Path]], chains_to_keep: List[str] = None, - alphabet: List[str] = None, experiment_id: str = None, tmp_folder: Path = None, batch_size: int = None, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), + force_isolation: bool = False, ): """ Initialize the RaSP Register object. Parameters: ----------- - info : ProblemSetupInformation - The problem setup information object. wildtype_pdb_path : Union[Path, List[Path]] The path(s) to the wildtype PDB file(s). batch_size : int, optional @@ -161,9 +114,6 @@ def __init__( chains_to_keep : List[str], optional The chains to keep in the PDB file(s), by default we keep the chain "A" for all pdbs passed. - alphabet : List[str], optional - The alphabet for the problem, by default we use - the amino acid list provided in poli.core.util.proteins.defaults. experiment_id : str, optional The experiment ID, by default None. tmp_folder : Path, optional @@ -185,128 +135,40 @@ def __init__( "Missing required argument wildtype_pdb_file. " "Did you forget to pass it to create and into the black box?" ) - super().__init__( - info=info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, ) - - if alphabet is None: - alphabet = info.alphabet - - if isinstance(wildtype_pdb_path, str): - wildtype_pdb_path = Path(wildtype_pdb_path.strip()) - - if isinstance(wildtype_pdb_path, Path): - wildtype_pdb_path = [wildtype_pdb_path] - - if isinstance(wildtype_pdb_path, list): - if isinstance(wildtype_pdb_path[0], str): - # Assuming that wildtype_pdb_path is a list of strings - wildtype_pdb_path = [Path(x.strip()) for x in wildtype_pdb_path] - elif isinstance(wildtype_pdb_path[0], Path): - pass - - # By this point, we can make sure the wildtype_pdb_path - # is a list of Path objects. - assert all([x.exists() for x in wildtype_pdb_path]), ( - "One of the wildtype PDBs does not exist. " - "Please check the path and try again." - ) - - self.wildtype_pdb_paths = wildtype_pdb_path - - self.wildtype_resiudes = [ - parse_pdb_as_residues(pdb_file) for pdb_file in wildtype_pdb_path - ] - - self.wildtype_amino_acids = [ - parse_pdb_as_residue_strings(pdb_file) for pdb_file in wildtype_pdb_path - ] - - self.wildtype_residue_strings = [ - "".join(amino_acids) for amino_acids in self.wildtype_amino_acids - ] - - # Validating the chains to keep - if isinstance(chains_to_keep, type(None)): - # Defaulting to always keeping chain A. - chains_to_keep = ["A"] * len(self.wildtype_pdb_paths) - - if isinstance(chains_to_keep, str): - chains_to_keep = [chains_to_keep] * len(self.wildtype_pdb_paths) - - if isinstance(chains_to_keep, list): - assert len(chains_to_keep) == len(self.wildtype_pdb_paths), ( - "The number of chains to keep must be the same as the number of wildtypes." - " You can specify a single chain to keep for all wildtypes, or a list of chains." - ) - - # At this point, we are sure that chains_to_keep is a list of strings - self.chains_to_keep = chains_to_keep - - if experiment_id is None: - experiment_id = f"{int(time())}_{str(uuid4())[:8]}" - self.experiment_id = experiment_id - - self.tmp_folder = tmp_folder if tmp_folder is not None else DEFAULT_TMP_PATH - - # We need to preprocess these pdbs if they haven't - # been preprocessed. This calls for a new folder - # in tmp where _all_ pdbs are preprocessed and - # stored... (?) - self.clean_wildtype_pdb_files = None - - # After this, self.clean_wildtype_pdb_files is a - # list of Path objects. - self.working_dir = self.tmp_folder / "RaSP_tmp_files" / self.experiment_id - self.rasp_interface = RaspInterface(working_dir=self.working_dir) - self._clean_wildtype_pdb_files() - - def _clean_wildtype_pdb_files(self): - """ - This function cleans the wildtype pdb files - stored in self.wildtype_pdb_paths, using - cached results if they exist. - """ - - # We make sure the PDBs are cleaned. - # TODO: add chain to the name of the file - for wildtype_pdb_path, chain_to_keep in zip( - self.wildtype_pdb_paths, self.chains_to_keep - ): - if not ( - self.working_dir - / "raw" - / f"{wildtype_pdb_path.stem}_{chain_to_keep}.pdb" - ).exists(): - self.rasp_interface.raw_pdb_to_unique_chain( - wildtype_pdb_path, chain=chain_to_keep + if not force_isolation: + try: + from poli.objective_repository.rasp.isolated_function import ( + RaspIsolatedLogic, ) - if not ( - self.working_dir - / "cleaned" - / f"{wildtype_pdb_path.stem}_{chain_to_keep}_clean.pdb" - ).exists(): - self.rasp_interface.unique_chain_to_clean_pdb(wildtype_pdb_path) - - if not ( - self.working_dir - / "parsed" - / f"{wildtype_pdb_path.stem}_{chain_to_keep}_clean_coordinate_features.npz" - ).exists(): - self.rasp_interface.cleaned_to_parsed_pdb(wildtype_pdb_path) - - self.clean_wildtype_pdb_files = [ - self.working_dir - / "cleaned" - / f"{wildtype_pdb_path.stem}_query_protein_uniquechain_clean.pdb" - for wildtype_pdb_path in self.wildtype_pdb_paths - ] + self.inner_function = RaspIsolatedLogic( + wildtype_pdb_path=wildtype_pdb_path, + chains_to_keep=chains_to_keep, + experiment_id=experiment_id, + tmp_folder=tmp_folder, + ) + except ImportError: + self.inner_function = instance_function_as_isolated_process( + name="rasp__isolated", + wildtype_pdb_path=wildtype_pdb_path, + chains_to_keep=chains_to_keep, + experiment_id=experiment_id, + tmp_folder=tmp_folder, + ) + else: + self.inner_function = instance_function_as_isolated_process( + name="rasp__isolated", + wildtype_pdb_path=wildtype_pdb_path, + chains_to_keep=chains_to_keep, + experiment_id=experiment_id, + tmp_folder=tmp_folder, + ) def _black_box(self, x, context=None): """ @@ -332,103 +194,27 @@ def _black_box(self, x, context=None): where we assume the padding to be an empty string (if there was any). Each of these x_i's will be matched to the wildtype in self. wildtype_residue_strings with the lowest Hamming distance. """ - # Creating an interface for this experiment id - - # We need to find the closest wildtype to each of the - # sequences in x. For this, we need to compute the - # Hamming distance between each of the sequences in x - # and each of the wildtypes in self.wildtype_residue_strings. - - # closest_wildtypes will be a dictionary - # of the form {wildtype_path: List[str] of mutations} - closest_wildtypes = defaultdict(list) - mutant_residue_strings = [] - for x_i in x: - # Assuming x_i is an array of strings - mutant_residue_string = "".join(x_i) - ( - closest_wildtype_pdb_file, - hamming_distance, - ) = find_closest_wildtype_pdb_file_to_mutant( - self.clean_wildtype_pdb_files, - mutant_residue_string, - return_hamming_distance=True, - ) - - if hamming_distance > 1: - raise ValueError("RaSP is only able to simulate single mutations.") - - closest_wildtypes[closest_wildtype_pdb_file].append(mutant_residue_string) - mutant_residue_strings.append(mutant_residue_string) - - # Loading the models in preparation for inference - cavity_model_net, ds_model_net = load_cavity_and_downstream_models() - dataset_key = "predictions" - - # STEP 2 and 3: - # Creating the dataframe with the relevant mutations - # PER wildtype pdb file. - - # We will store the results in a dictionary - # of the form {mutant_string: score}. - results = {} - for ( - closest_wildtype_pdb_file, - mutant_residue_strings_for_wildtype, - ) in closest_wildtypes.items(): - df_structure = self.rasp_interface.create_df_structure( - closest_wildtype_pdb_file, - mutant_residue_strings=mutant_residue_strings_for_wildtype, - ) + return self.inner_function(x, context=context) - # STEP 3: - # Predicting - df_ml = self.rasp_interface.predict( - cavity_model_net, - ds_model_net, - df_structure, - dataset_key, - RASP_NUM_ENSEMBLE, - RASP_DEVICE, - ) - - for ( - mutant_residue_string_for_wildtype - ) in mutant_residue_strings_for_wildtype: - results[mutant_residue_string_for_wildtype] = df_ml["score_ml"][ - df_ml["mutant_residue_string"] == mutant_residue_string_for_wildtype - ].values - - # To reconstruct the final score, we rely - # on mutant_residue_strings, which is a list - # of strings IN THE SAME ORDER as the input - # vector x. - return np.array( - [ - results[mutant_residue_string] - for mutant_residue_string in mutant_residue_strings - ] - ).reshape(-1, 1) + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + """ + Returns the black box information for RaSP. + """ + return rasp_information class RaspProblemFactory(AbstractProblemFactory): - def get_setup_information(self) -> ProblemSetupInformation: + def get_setup_information(self) -> BlackBoxInformation: """ Returns the problem setup information for RaSP. """ - alphabet = AMINO_ACIDS - - return ProblemSetupInformation( - name="rasp", - max_sequence_length=np.inf, - alphabet=alphabet, - aligned=False, - ) + return rasp_information def create( self, wildtype_pdb_path: Union[Path, List[Path]], - alphabet: List[str] = None, + chains_to_keep: List[str] = None, experiment_id: str = None, tmp_folder: Path = None, seed: int = None, @@ -436,7 +222,8 @@ def create( parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - ) -> Tuple[RaspBlackBox, np.ndarray, np.ndarray]: + force_isolation: bool = False, + ) -> Problem: """ Creates a RaSP black box instance, alongside initial observations. @@ -445,9 +232,6 @@ def create( ---------- wildtype_pdb_path : Union[Path, List[Path]] The path(s) to the wildtype PDB file(s). - alphabet : List[str], optional - The alphabet for the problem, by default we use - the amino acid list provided in poli.core.util.proteins.defaults. experiment_id : str, optional The experiment ID, by default None. tmp_folder : Path, optional @@ -497,36 +281,25 @@ def create( "It must be a string, a Path, or a list of strings or Paths." ) - if alphabet is None: - alphabet = self.get_setup_information().alphabet - f = RaspBlackBox( - info=self.get_setup_information(), wildtype_pdb_path=wildtype_pdb_path, - alphabet=alphabet, + chains_to_keep=chains_to_keep, experiment_id=experiment_id, tmp_folder=tmp_folder, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, + force_isolation=force_isolation, ) # Constructing x0 - # (from the clean wildtype pdb files inside f) - x0_pre_array = [] - for clean_wildtype_pdb_file in f.clean_wildtype_pdb_files: - # Loads up the wildtype pdb files as strings - wildtype_string = parse_pdb_as_residue_strings(clean_wildtype_pdb_file) - x0_pre_array.append(list(wildtype_string)) - - # Padding all of them to the longest sequence - max_len = max([len(x) for x in x0_pre_array]) - x0_pre_array = [x + [""] * (max_len - len(x)) for x in x0_pre_array] + # (Moved to the isolated logic) + x0 = f.inner_function.x0 - x0 = np.array(x0_pre_array) + problem = Problem(f, x0) - return f, x0, f(x0) + return problem if __name__ == "__main__": diff --git a/src/poli/objective_repository/rdkit_logp/information.py b/src/poli/objective_repository/rdkit_logp/information.py new file mode 100644 index 00000000..2d740c74 --- /dev/null +++ b/src/poli/objective_repository/rdkit_logp/information.py @@ -0,0 +1,16 @@ +import numpy as np + +from poli.core.black_box_information import BlackBoxInformation + +rdkit_logp_info = BlackBoxInformation( + name="rdkit_logp", + max_sequence_length=np.inf, + aligned=False, + fixed_length=False, + deterministic=True, + alphabet=None, # TODO: add once we settle for one + log_transform_recommended=False, + discrete=False, + fidelity=None, + padding_token="", +) diff --git a/src/poli/objective_repository/rdkit_logp/register.py b/src/poli/objective_repository/rdkit_logp/register.py index 42024327..3fb1cc8a 100644 --- a/src/poli/objective_repository/rdkit_logp/register.py +++ b/src/poli/objective_repository/rdkit_logp/register.py @@ -7,27 +7,9 @@ This black box is a simple wrapper around RDKit's descriptors. We allow for both SMILES and SELFIES strings. - -The problem is registered as 'rdkit_logp', and it uses -a conda environment called 'poli__chem' (see the -environment.yml file in this folder). If you want to -run it locally without creating a new environemnt, -these are the extra requirements: - -- rdkit -- selfies - -If you are interested in running this directly, -instead of inside an isolated process, run: - -` -pip install rdkit selfies -` """ -from pathlib import Path -from typing import Tuple, List, Literal -import json +from typing import Tuple, Literal import numpy as np @@ -35,12 +17,15 @@ from poli.core.abstract_black_box import AbstractBlackBox from poli.core.abstract_problem_factory import AbstractProblemFactory -from poli.core.problem_setup_information import ProblemSetupInformation +from poli.core.black_box_information import BlackBoxInformation +from poli.core.problem import Problem from poli.core.util.chemistry.string_to_molecule import strings_to_molecules from poli.core.util.seeding import seed_python_numpy_and_torch +from poli.objective_repository.rdkit_logp.information import rdkit_logp_info + class LogPBlackBox(AbstractBlackBox): """Log-solubility of a small molecule. @@ -59,8 +44,8 @@ class LogPBlackBox(AbstractBlackBox): Parameters ---------- - info : ProblemSetupInformation - The problem setup information. + string_representation : Literal["SMILES", "SELFIES"], optional + The string representation to use, by default "SMILES". batch_size : int, optional The batch size for processing multiple inputs simultaneously, by default None. parallelize : bool, optional @@ -69,9 +54,6 @@ class LogPBlackBox(AbstractBlackBox): The number of workers to use for parallel computation, by default None. evaluation_budget: int, optional The maximum number of function evaluations. Default is infinity. - from_selfies : bool, optional - Flag indicating whether the input is a SELFIES string, - by default False (i.e. we expect a SMILES string). Attributes ---------- @@ -89,20 +71,19 @@ class LogPBlackBox(AbstractBlackBox): def __init__( self, - info: ProblemSetupInformation, + string_representation: Literal["SMILES", "SELFIES"] = "SMILES", batch_size: int = None, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - from_selfies: bool = False, ): """ Initializes the LogP black box. Parameters ---------- - info : ProblemSetupInformation - The problem setup information. + string_representation : Literal["SMILES", "SELFIES"], optional + The string representation to use, by default "SMILES". batch_size : int, optional The batch size for processing multiple inputs simultaneously, by default None. parallelize : bool, optional @@ -111,15 +92,12 @@ def __init__( The number of workers to use for parallel computation, by default None. evaluation_budget: int, optional The maximum number of function evaluations. Default is infinity. - from_selfies : bool, optional - Flag indicating whether the input is a SELFIES string, - by default False (i.e. we expect a SMILES string). """ - self.from_selfies = from_selfies - self.from_smiles = not from_selfies + assert string_representation.upper() in ["SMILES", "SELFIES"] + self.from_selfies = string_representation.upper() == "SELFIES" + self.from_smiles = string_representation.upper() == "SMILES" super().__init__( - info=info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, @@ -168,9 +146,13 @@ def _black_box(self, x: np.ndarray, context: dict = None) -> np.ndarray: return np.array(logp_values).reshape(-1, 1) + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + return rdkit_logp_info + class LogPProblemFactory(AbstractProblemFactory): - def get_setup_information(self) -> ProblemSetupInformation: + def get_setup_information(self) -> BlackBoxInformation: """ Returns the setup information for the logP problem. @@ -179,12 +161,7 @@ def get_setup_information(self) -> ProblemSetupInformation: info : ProblemSetupInformation The setup information for the logP problem. """ - return ProblemSetupInformation( - name="rdkit_logp", - max_sequence_length=np.inf, - aligned=False, - alphabet=None, - ) + return rdkit_logp_info def create( self, @@ -194,7 +171,7 @@ def create( parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - ) -> Tuple[LogPBlackBox, np.ndarray, np.ndarray]: + ) -> Problem: """Creates a logP problem instance. Parameters @@ -215,12 +192,8 @@ def create( Returns ------- - f : LogPBlackBox - The logP black box function. - x0 : np.ndarray - The initial input values (a single carbon). - y0 : np.ndarray - The initial output values (the logP of a single carbon). + problem : Problem + The logP problem instance, containing the black box and the initial input. """ if seed is not None: seed_python_numpy_and_torch(seed) @@ -231,14 +204,12 @@ def create( "String representation must be either 'SMILES' or 'SELFIES'." ) - problem_info = self.get_setup_information() f = LogPBlackBox( - info=problem_info, + string_representation=string_representation.upper(), batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, - from_selfies=string_representation.upper() == "SELFIES", ) # The sequence "C" @@ -247,7 +218,9 @@ def create( else: x0 = np.array([["[C]"]]) - return f, x0, f(x0) + problem = Problem(f, x0) + + return problem if __name__ == "__main__": diff --git a/src/poli/objective_repository/rdkit_qed/information.py b/src/poli/objective_repository/rdkit_qed/information.py new file mode 100644 index 00000000..11d39e6e --- /dev/null +++ b/src/poli/objective_repository/rdkit_qed/information.py @@ -0,0 +1,16 @@ +import numpy as np + +from poli.core.black_box_information import BlackBoxInformation + +rdkit_qed_info = BlackBoxInformation( + name="rdkit_qed", + max_sequence_length=np.inf, + aligned=False, + fixed_length=False, + deterministic=True, + alphabet=None, # TODO: add once we settle for one + log_transform_recommended=False, + discrete=False, + fidelity=None, + padding_token="", +) diff --git a/src/poli/objective_repository/rdkit_qed/register.py b/src/poli/objective_repository/rdkit_qed/register.py index 164f1a3b..3b236247 100644 --- a/src/poli/objective_repository/rdkit_qed/register.py +++ b/src/poli/objective_repository/rdkit_qed/register.py @@ -8,26 +8,9 @@ This black box is a simple wrapper around RDKit's Chem.QED.qed function, which returns a float between 0 and 1. We allow for both SMILES and SELFIES strings. - -The problem is registered as 'rdkit_qed', and it uses -a conda environment called 'poli__chem' (see the -environment.yml file in this folder). If you want to -run it locally without creating a new environemnt, -these are the extra requirements: - -- rdkit -- selfies - -Run: - -` -pip install rdkit selfies -` """ -from pathlib import Path from typing import Tuple, List, Literal -import json import numpy as np @@ -36,11 +19,15 @@ from poli.core.abstract_black_box import AbstractBlackBox from poli.core.abstract_problem_factory import AbstractProblemFactory from poli.core.problem_setup_information import ProblemSetupInformation +from poli.core.black_box_information import BlackBoxInformation +from poli.core.problem import Problem from poli.core.util.chemistry.string_to_molecule import strings_to_molecules from poli.core.util.seeding import seed_python_numpy_and_torch +from poli.objective_repository.rdkit_qed.information import rdkit_qed_info + class QEDBlackBox(AbstractBlackBox): """Quantitative estimate of druglikeness (QED) black box. @@ -59,8 +46,8 @@ class QEDBlackBox(AbstractBlackBox): Parameters ---------- - info : ProblemSetupInformation - The problem setup information. + string_representation : Literal["SMILES", "SELFIES"], optional + The string representation to use, by default "SMILES". batch_size : int, optional The batch size for processing multiple inputs simultaneously, by default None. parallelize : bool, optional @@ -69,8 +56,6 @@ class QEDBlackBox(AbstractBlackBox): The number of workers to use for parallel computation, by default None. evaluation_budget: int, optional The maximum number of function evaluations. Default is infinity. - from_selfies : bool, optional - Flag indicating whether the input is a SELFIES string, by default False. Attributes ---------- @@ -88,21 +73,19 @@ class QEDBlackBox(AbstractBlackBox): def __init__( self, - info: ProblemSetupInformation, + string_representation: Literal["SMILES", "SELFIES"] = "SMILES", batch_size: int = None, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - alphabet: List[str] = None, - from_selfies: bool = False, ): """ Initialize the QEDBlackBox. Parameters ---------- - info : ProblemSetupInformation - The problem setup information object. + string_representation : Literal["SMILES", "SELFIES"], optional + The string representation to use, by default "SMILES". batch_size : int, optional The batch size for parallel evaluation, by default None. parallelize : bool, optional @@ -111,19 +94,18 @@ def __init__( The number of workers for parallel evaluation, by default None. evaluation_budget : int, optional The maximum number of evaluations, by default float("inf"). - alphabet : List[str], optional - The alphabet for encoding molecules, by default it's - the one inside the problem setup information. We strongly - advice providing an alphabet. - from_selfies : bool, optional - Flag indicating whether the molecules are encoded using SELFIES, by default False. """ - super().__init__(info, batch_size, parallelize, num_workers) - self.from_selfies = from_selfies - self.from_smiles = not from_selfies + super().__init__( + batch_size=batch_size, + parallelize=parallelize, + num_workers=num_workers, + evaluation_budget=evaluation_budget, + ) + assert string_representation.upper() in ["SMILES", "SELFIES"] + self.from_selfies = string_representation.upper() == "SELFIES" + self.from_smiles = string_representation.upper() == "SMILES" super().__init__( - info=info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, @@ -181,6 +163,17 @@ def _black_box(self, x: np.ndarray, context: dict = None) -> np.ndarray: return np.array(qed_values).reshape(-1, 1) + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + """Returns the black box information for the QED problem. + + Returns + ------- + BlackBoxInformation + The black box information for the QED problem. + """ + return rdkit_qed_info + class QEDProblemFactory(AbstractProblemFactory): """Problem factory for the QED problem. @@ -198,14 +191,8 @@ class QEDProblemFactory(AbstractProblemFactory): Creates a problem instance with the specified parameters. """ - def get_setup_information(self) -> ProblemSetupInformation: - # TODO: Add a default alphabet here. - return ProblemSetupInformation( - name="rdkit_qed", - max_sequence_length=np.inf, - aligned=False, - alphabet=None, - ) + def get_setup_information(self) -> BlackBoxInformation: + return rdkit_qed_info def create( self, @@ -215,7 +202,7 @@ def create( parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - ) -> Tuple[QEDBlackBox, np.ndarray, np.ndarray]: + ) -> Problem: """Creates a QED black box function and initial observations. Parameters @@ -236,12 +223,8 @@ def create( Returns ------- - f : QEDBlackBox - The QED black box function. - x0 : np.ndarray - The initial input (a single carbon). - y0 : np.ndarray - The initial output (the qed of a single carbon). + problem : Problem + The QED problem instance, containing the black box and the initial input. """ if seed is not None: seed_python_numpy_and_torch(seed) @@ -252,14 +235,12 @@ def create( "String representation must be either 'SMILES' or 'SELFIES'." ) - problem_info = self.get_setup_information() f = QEDBlackBox( - info=problem_info, + string_representation=string_representation.upper(), batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, - from_selfies=string_representation.upper() == "SELFIES", ) # The sequence "C" @@ -268,7 +249,7 @@ def create( else: x0 = np.array([["[C]"]]) - return f, x0, f(x0) + return Problem(f, x0) if __name__ == "__main__": diff --git a/src/poli/objective_repository/rfp_foldx_stability_and_sasa/information.py b/src/poli/objective_repository/rfp_foldx_stability_and_sasa/information.py new file mode 100644 index 00000000..15ac8f77 --- /dev/null +++ b/src/poli/objective_repository/rfp_foldx_stability_and_sasa/information.py @@ -0,0 +1,17 @@ +import numpy as np + +from poli.core.util.proteins.defaults import AMINO_ACIDS +from poli.core.black_box_information import BlackBoxInformation + +rfp_foldx_stability_and_sasa_info = BlackBoxInformation( + name="rfp_foldx_stability_and_sasa", + max_sequence_length=np.inf, + aligned=False, + fixed_length=False, + deterministic=True, + alphabet=AMINO_ACIDS, + log_transform_recommended=False, + discrete=True, + fidelity=None, + padding_token="", +) diff --git a/src/poli/objective_repository/rfp_foldx_stability_and_sasa/register.py b/src/poli/objective_repository/rfp_foldx_stability_and_sasa/register.py index 3a5ed071..235fb280 100644 --- a/src/poli/objective_repository/rfp_foldx_stability_and_sasa/register.py +++ b/src/poli/objective_repository/rfp_foldx_stability_and_sasa/register.py @@ -17,150 +17,24 @@ """ from pathlib import Path -from typing import List, Tuple, Union +from typing import List, Union import warnings import numpy as np -from Bio.SeqUtils import seq1 - -from poli.core.abstract_black_box import AbstractBlackBox from poli.core.abstract_problem_factory import AbstractProblemFactory -from poli.core.problem_setup_information import ProblemSetupInformation - -from poli.core.util.proteins.pdb_parsing import parse_pdb_as_residues -from poli.core.util.proteins.defaults import AMINO_ACIDS -from poli.core.util.proteins.mutations import ( - find_closest_wildtype_pdb_file_to_mutant, -) -from poli.core.util.proteins.foldx import FoldxInterface - -from poli.core.proteins.foldx_black_box import FoldxBlackBox +from poli.core.black_box_information import BlackBoxInformation +from poli.core.problem import Problem from poli.core.util.seeding import seed_numpy, seed_python -# TODO: import from other module? -class RFPFoldXStabilityAndSASABlackBox(FoldxBlackBox): - """ - A black box implementation for computing the solvent accessible surface area (SASA) score using FoldX. - - Parameters - ----------- - info : ProblemSetupInformation - The problem setup information. - wildtype_pdb_path : Union[Path, List[Path]] - The path(s) to the wildtype PDB file(s). - alphabet : List[str], optional - The alphabet of amino acids. Default is None. - experiment_id : str, optional - The ID of the experiment. Default is None. - tmp_folder : Path, optional - The path to the temporary folder. Default is None. - eager_repair : bool, optional - Whether to perform eager repair. Default is False. - verbose: bool, optional - Whether we print the output of FoldX. Default is False. - batch_size : int, optional - The batch size for parallel processing. Default is None. - parallelize : bool, optional - Whether to parallelize the computation. Default is False. - num_workers : int, optional - The number of workers for parallel processing. Default is None. - evaluation_budget: int, optional - The maximum number of function evaluations. Default is infinity. - - Notes - ----- - We expect the user to have FoldX v5.0 installed and compiled. - More specifically, we expect a binary file called foldx to be - in the path ~/foldx/foldx. - """ - - def __init__( - self, - info: ProblemSetupInformation, - wildtype_pdb_path: Union[Path, List[Path]], - alphabet: List[str] = None, - experiment_id: str = None, - tmp_folder: Path = None, - eager_repair: bool = False, - verbose: bool = False, - batch_size: int = None, - parallelize: bool = False, - num_workers: int = None, - evaluation_budget: int = float("inf"), - ): - super().__init__( - info=info, - batch_size=batch_size, - parallelize=parallelize, - num_workers=num_workers, - evaluation_budget=evaluation_budget, - wildtype_pdb_path=wildtype_pdb_path, - alphabet=alphabet, - experiment_id=experiment_id, - tmp_folder=tmp_folder, - eager_repair=eager_repair, - ) - - def _black_box(self, x: np.ndarray, context: None) -> np.ndarray: - """ - Runs the given input x and pdb files provided - in the context through FoldX and returns the - total energy score. - - Since the goal is MAXIMIZE the energy, - we return the negative of the negative total energy. - - Parameters - ----------- - x : np.ndarray - The input array representing the mutations. - context : None - The context for the black box computation. - - Returns - -------- - y: np.ndarray - The computed neg. stability and neg. SASA score(s) as a numpy array. - """ - # TODO: add support for multiple mutations. - # For now, we assume that the batch size is - # always 1. - assert x.shape[0] == 1, "We only support single mutations for now. " - - # We create a different folder for each - # mutation. This is because FoldX will - # create a bunch of files in the working - # directory, and we don't want to overwrite - # them. - working_dir = self.create_working_directory() - - # We only need to provide the mutations as - # amino acid sequences. The FoldxInterface - # will take care of the rest. - mutations_as_strings = [ - "".join([amino_acid for amino_acid in x_i]) for x_i in x - ] - - # We find the associated wildtype to this given - # mutation. This is done by minimizing the - # Hamming distance between the mutated residue - # string and the wildtype residue strings of - # all the PDBs we have. - # TODO: this assumes a batch size of 1. - wildtype_pdb_file = find_closest_wildtype_pdb_file_to_mutant( - self.wildtype_pdb_paths, mutations_as_strings[0] - ) - - foldx_interface = FoldxInterface(working_dir, verbose=self.verbose) - stability, sasa_score = foldx_interface.compute_stability_and_sasa( - pdb_file=wildtype_pdb_file, - mutations=mutations_as_strings, - ) - # NOTE: return negative stability and negative SASA for minimization problem! - return np.array([-stability, -sasa_score]).reshape(-1, 2) +from poli.objective_repository.foldx_stability_and_sasa.register import ( + FoldXStabilityAndSASABlackBox, +) +from poli.objective_repository.rfp_foldx_stability_and_sasa.information import ( + rfp_foldx_stability_and_sasa_info, +) class RFPFoldXStabilityAndSASAProblemFactory(AbstractProblemFactory): @@ -175,7 +49,7 @@ class RFPFoldXStabilityAndSASAProblemFactory(AbstractProblemFactory): Creates a problem instance with the specified parameters. """ - def get_setup_information(self) -> ProblemSetupInformation: + def get_setup_information(self) -> BlackBoxInformation: """ Get the setup information for the foldx_sasa objective. @@ -189,31 +63,24 @@ def get_setup_information(self) -> ProblemSetupInformation: By default, the method uses the 20 amino acids shown in poli.core.util.proteins.defaults. """ - alphabet = AMINO_ACIDS - - return ProblemSetupInformation( - name="rfp_foldx_stability_and_sasa", - max_sequence_length=np.inf, - alphabet=alphabet, - aligned=False, - ) + return rfp_foldx_stability_and_sasa_info def create( self, wildtype_pdb_path: Union[Path, List[Path]], + n_starting_points: int = None, + strict: bool = False, alphabet: List[str] = None, experiment_id: str = None, tmp_folder: Path = None, eager_repair: bool = False, verbose: bool = False, seed: int = None, - batch_size: int = None, + batch_size: int = 1, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - n_starting_points: int = None, - strict: bool = False, - ) -> Tuple[AbstractBlackBox, np.ndarray, np.ndarray]: + ) -> Problem: """ Create a RFPFoldXSASABlackBox object and compute the initial values of wildtypes. @@ -221,6 +88,11 @@ def create( ---------- wildtype_pdb_path : Union[Path, List[Path]] Path or list of paths to the wildtype PDB files. + n_starting_points: int, optional + Size of D_0. Default is all available data. + The minimum number of sequence is given by the Pareto front of the RFP problem, ie. you cannot have less sequences than that. + strict: bool, optional + Enable RuntimeErrors if number of starting sequences different to requested number of sequences. alphabet : List[str], optional List of amino acid symbols. By default, we use the 20 amino acids shown in poli.core.util.proteins.defaults. @@ -243,23 +115,19 @@ def create( Number of worker processes for parallel computation. evaluation_budget: int, optional The maximum number of function evaluations. Default is infinity. - n_starting_points: int, optional - Size of D_0. Default is all available data. - The minimum number of sequence is given by the Pareto front of the RFP problem, ie. you cannot have less sequences than that. - strict: bool, optional - Enable RuntimeErrors if number of starting sequences different to requested number of sequences. Returns ------- - Tuple[AbstractBlackBox, np.ndarray, np.ndarray] - A tuple containing the RFPFoldXSASABlackBox object, the initial wildtype sequences, and the initial fitness values. + problem : Problem + An instance of the RFP problem, containing the black box and the initial wildtype sequences. Raises ------ ValueError If wildtype_pdb_path is missing or has an invalid type. """ - seed_numpy(seed) - seed_python(seed) + if seed is not None: + seed_numpy(seed) + seed_python(seed) if wildtype_pdb_path is None: raise ValueError( @@ -334,9 +202,7 @@ def create( ] # subselect w.r.t. requested number of sequences pdb_files_for_black_box: List = pareto_pdb_files + remaining_wildtype_pdb_files - problem_info = self.get_setup_information() - f = RFPFoldXStabilityAndSASABlackBox( - info=problem_info, + f = FoldXStabilityAndSASABlackBox( wildtype_pdb_path=pdb_files_for_black_box, alphabet=alphabet, experiment_id=experiment_id, @@ -353,17 +219,7 @@ def create( # in wildtype_pdb_path. For this, we need to specify x0, # a vector of wildtype sequences. These are padded to # match the maximum length with empty strings. - wildtype_amino_acids_ = [] - for pdb_file in pdb_files_for_black_box: - # NOTE: we require the elements of the pareto front for this problem to be well-defined - wildtype_residues = parse_pdb_as_residues(pdb_file) - wildtype_amino_acids_.append( - [ - seq1(residue.get_resname()) - for residue in wildtype_residues - if residue.get_resname() != "NA" - ] - ) + wildtype_amino_acids_ = f.inner_function.wildtype_amino_acids longest_wildtype_length = max([len(x) for x in wildtype_amino_acids_]) wildtype_amino_acids = [ @@ -385,9 +241,9 @@ def create( f"Requested number of starting sequences different to loaded!\nRequested n={n_starting_points}, loaded n={x0.shape[0]}" ) - f_0 = f(x0) + problem = Problem(f, x0) - return f, x0, f_0 + return problem if __name__ == "__main__": diff --git a/src/poli/objective_repository/sa_tdc/information.py b/src/poli/objective_repository/sa_tdc/information.py new file mode 100644 index 00000000..28a9f36c --- /dev/null +++ b/src/poli/objective_repository/sa_tdc/information.py @@ -0,0 +1,15 @@ +import numpy as np + +from poli.core.black_box_information import BlackBoxInformation + +sa_tdc_info = BlackBoxInformation( + name="sa_tdc", + max_sequence_length=np.inf, + aligned=False, + fixed_length=False, + deterministic=True, # ? + alphabet=None, # TODO: add alphabet once we settle for one for SMLIES/SELFIES. + log_transform_recommended=False, + discrete=True, + padding_token="", +) diff --git a/src/poli/objective_repository/sa_tdc/isolated_function.py b/src/poli/objective_repository/sa_tdc/isolated_function.py new file mode 100644 index 00000000..c8ff727f --- /dev/null +++ b/src/poli/objective_repository/sa_tdc/isolated_function.py @@ -0,0 +1,49 @@ +""" +Implements a synthetic-accessibility objective using the TDC oracles [1]. + +References +---------- +[1] Artificial intelligence foundation for therapeutic science. + Huang, K., Fu, T., Gao, W. et al. Nat Chem Biol 18, 1033-1036 (2022). https://doi.org/10.1038/s41589-022-01131-2 +""" + +from poli.core.chemistry.tdc_isolated_function import TDCIsolatedFunction + + +class SAIsolatedLogic(TDCIsolatedFunction): + """Synthetic-accessibility black box implementation using the TDC oracles [1]. + + Parameters + ---------- + from_smiles : bool, optional + Flag indicating whether to use SMILES strings as input, by default True. + """ + + def __init__( + self, + from_smiles: bool = True, + ): + """ + Initialize the SABlackBox object. + + Parameters + ---------- + from_smiles : bool, optional + Flag indicating whether to use SMILES strings as input, by default True. + """ + oracle_name = "SA" + super().__init__( + oracle_name=oracle_name, + from_smiles=from_smiles, + ) + + +if __name__ == "__main__": + from poli.core.registry import register_isolated_function + + register_isolated_function( + SAIsolatedLogic, + name="sa_tdc__isolated", + conda_environment_name="poli__tdc", + force=True, + ) diff --git a/src/poli/objective_repository/sa_tdc/register.py b/src/poli/objective_repository/sa_tdc/register.py index 256446e8..48808a36 100644 --- a/src/poli/objective_repository/sa_tdc/register.py +++ b/src/poli/objective_repository/sa_tdc/register.py @@ -7,28 +7,34 @@ Huang, K., Fu, T., Gao, W. et al. Nat Chem Biol 18, 1033-1036 (2022). https://doi.org/10.1038/s41589-022-01131-2 """ -from typing import Tuple +from typing import Literal import numpy as np import selfies as sf -from poli.core.chemistry.tdc_black_box import TDCBlackBox +from poli.core.abstract_black_box import AbstractBlackBox from poli.core.abstract_problem_factory import AbstractProblemFactory -from poli.core.problem_setup_information import ProblemSetupInformation +from poli.core.black_box_information import BlackBoxInformation +from poli.core.problem import Problem from poli.core.util.chemistry.string_to_molecule import translate_smiles_to_selfies -from poli.core.util.seeding import seed_numpy, seed_python, seed_python_numpy_and_torch +from poli.core.util.seeding import seed_python_numpy_and_torch +from poli.core.util.isolation.instancing import instance_function_as_isolated_process -class SABlackBox(TDCBlackBox): +from poli.objective_repository.sa_tdc.information import sa_tdc_info + + +class SABlackBox(AbstractBlackBox): """Synthetic-accessibility black box implementation using the TDC oracles [1]. Parameters ---------- - info : ProblemSetupInformation - The problem setup information. + string_representation : Literal["SMILES", "SELFIES"], optional + A string (either "SMILES" or "SELFIES") specifying which + molecule representation you plan to use. batch_size : int, optional The batch size for simultaneous execution, by default None. parallelize : bool, optional @@ -37,26 +43,25 @@ class SABlackBox(TDCBlackBox): The number of workers for parallel execution, by default None. evaluation_budget: int, optional The maximum number of function evaluations. Default is infinity. - from_smiles : bool, optional - Flag indicating whether to use SMILES strings as input, by default True. """ def __init__( self, - info: ProblemSetupInformation, + string_representation: Literal["SMILES", "SELFIES"] = "SMILES", batch_size: int = None, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - from_smiles: bool = True, + force_isolation: bool = False, ): """ Initialize the SABlackBox object. Parameters ---------- - info : ProblemSetupInformation - The problem setup information object. + string_representation : Literal["SMILES", "SELFIES"], optional + A string (either "SMILES" or "SELFIES") specifying which + molecule representation you plan to use. batch_size : int, optional The batch size for parallel evaluation, by default None. parallelize : bool, optional @@ -65,19 +70,38 @@ def __init__( The number of workers for parallel evaluation, by default None. evaluation_budget : int, optional The maximum number of evaluations, by default float("inf"). - from_smiles : bool, optional - Flag indicating whether to use SMILES strings as input, by default True. """ - oracle_name = "SA" super().__init__( - oracle_name=oracle_name, - info=info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, - from_smiles=from_smiles, ) + from_smiles = string_representation.upper() == "SMILES" + if not force_isolation: + try: + from poli.objective_repository.sa_tdc.isolated_function import ( + SAIsolatedLogic, + ) + + self.inner_function = SAIsolatedLogic(from_smiles=from_smiles) + except ImportError: + self.inner_function = instance_function_as_isolated_process( + name="sa_tdc__isolated", + from_smiles=from_smiles, + ) + else: + self.inner_function = instance_function_as_isolated_process( + name="sa_tdc__isolated", + from_smiles=from_smiles, + ) + + def _black_box(self, x: np.ndarray, context=None) -> np.ndarray: + return self.inner_function(x, context) + + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + return sa_tdc_info class SAProblemFactory(AbstractProblemFactory): @@ -91,31 +115,27 @@ class SAProblemFactory(AbstractProblemFactory): Creates a synthetic-accessibility problem instance with the specified parameters. """ - def get_setup_information(self) -> ProblemSetupInformation: + def get_setup_information(self) -> BlackBoxInformation: """ Returns the setup information for the problem. Returns -------- - problem_info: ProblemSetupInformation + problem_info: BlackBoxInformation The setup information for the problem. """ - return ProblemSetupInformation( - name="sa_tdc", - max_sequence_length=np.inf, - aligned=False, - alphabet=None, - ) + return sa_tdc_info def create( self, - string_representation: str = "SMILES", + string_representation: Literal["SMILES", "SELFIES"] = "SMILES", seed: int = None, batch_size: int = None, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - ) -> Tuple[SABlackBox, np.ndarray, np.ndarray]: + force_isolation: bool = False, + ) -> Problem: """ Creates a synthetic-accessibility problem instance with the specified parameters. @@ -133,6 +153,9 @@ def create( The number of workers for parallel evaluation. Default is None. evaluation_budget: int, optional The maximum number of function evaluations. Default is infinity. + force_isolation: bool, optional + Flag indicating whether to force isolation inside the + black box. Default is False. Returns -------- @@ -143,8 +166,8 @@ def create( y0: np.ndarray The initial output (i.e. the corresponding SA). """ - seed_numpy(seed) - seed_python(seed) + if seed is not None: + seed_python_numpy_and_torch(seed) if string_representation.upper() not in ["SMILES", "SELFIES"]: raise ValueError( @@ -152,14 +175,13 @@ def create( "String representation must be either 'SMILES' or 'SELFIES'." ) - problem_info = self.get_setup_information() f = SABlackBox( - info=problem_info, + string_representation=string_representation, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, - from_smiles=string_representation.upper() == "SMILES", + force_isolation=force_isolation, ) # Initial example (from the TDC docs) @@ -172,7 +194,11 @@ def create( else: x0 = np.array([list(sf.split_selfies(x0_selfies))]) - return f, x0, f(x0) + problem = Problem( + black_box=f, + x0=x0, + ) + return problem if __name__ == "__main__": diff --git a/src/poli/objective_repository/super_mario_bros/information.py b/src/poli/objective_repository/super_mario_bros/information.py new file mode 100644 index 00000000..7c5c0b9e --- /dev/null +++ b/src/poli/objective_repository/super_mario_bros/information.py @@ -0,0 +1,13 @@ +from poli.core.black_box_information import BlackBoxInformation + +smb_info = BlackBoxInformation( + name="super_mario_bros", + max_sequence_length=2, + aligned=True, + fixed_length=True, + deterministic=False, + alphabet=None, + log_transform_recommended=True, + discrete=False, + padding_token=None, +) diff --git a/src/poli/objective_repository/super_mario_bros/isolated_function.py b/src/poli/objective_repository/super_mario_bros/isolated_function.py new file mode 100644 index 00000000..b9ec83db --- /dev/null +++ b/src/poli/objective_repository/super_mario_bros/isolated_function.py @@ -0,0 +1,92 @@ +"""Registers the Super Mario Bros objective function and factory. + +The metric being recorded is the number of +jumps Mario makes in a given level. The goal +is, of course, maximizing it while keeping the +level playable. + +""" + +from pathlib import Path + +import torch +import numpy as np + +from poli.core.abstract_isolated_function import AbstractIsolatedFunction + +from poli.objective_repository.super_mario_bros.model import load_example_model + +from poli.objective_repository.super_mario_bros.simulator import test_level_from_z + + +THIS_DIR = Path(__file__).parent.resolve() + +# TODO: download the model from the internet +# if it doesn't exist, as well as the simulator +# FIXME: do this after we remove .pt and .jar +# files from the python installation. + + +class SMBIsolatedLogic(AbstractIsolatedFunction): + """ + Black box which returns how many jumps were performed + by Mario in the given level. + + Parameters + ---------- + batch_size : int, optional + The batch size for simultaneous execution, by default None. + parallelize : bool, optional + Flag indicating whether to parallelize execution, by default False. + num_workers : int, optional + The number of workers for parallel execution, by default None. + evaluation_budget: int, optional + The maximum number of function evaluations. Default is infinity. + + Attributes + ---------- + model : torch.nn.Module + The model used for the simulation. + + Methods + ------- + _black_box(self, x, context=None) + Runs the given input x as a latent code + through the model and returns the number + of jumps Mario makes in the level. If the + level is not solvable, returns np.NaN. + """ + + def __init__(self): + """ + Initializes a new instance of the SMBBlackBox class. + """ + self.model = load_example_model(THIS_DIR / "example.pt") + + def __call__(self, x: np.ndarray, context=None) -> np.ndarray: + """Computes number of jumps in a given latent code x.""" + z = torch.from_numpy(x).float() + z = z.unsqueeze(0) + + # Run the model + with torch.no_grad(): + res = test_level_from_z(z, self.model, visualize=True) + + # Return the number of jumps if the level was + # solved successfully, else return np.NaN + if res["marioStatus"] == 1: + jumps = res["jumpActionsPerformed"] + else: + jumps = np.nan + + return np.array([jumps], dtype=float).reshape(1, 1) + + +if __name__ == "__main__": + from poli.core.registry import register_isolated_function + + register_isolated_function( + SMBIsolatedLogic, + name="super_mario_bros__isolated", + conda_environment_name="poli__mario", + ) diff --git a/src/poli/objective_repository/super_mario_bros/register.py b/src/poli/objective_repository/super_mario_bros/register.py index 9b67d029..338bbeea 100644 --- a/src/poli/objective_repository/super_mario_bros/register.py +++ b/src/poli/objective_repository/super_mario_bros/register.py @@ -10,19 +10,18 @@ from typing import Tuple from pathlib import Path -import torch import numpy as np from poli.core.abstract_black_box import AbstractBlackBox from poli.core.abstract_problem_factory import AbstractProblemFactory -from poli.core.problem_setup_information import ProblemSetupInformation +from poli.core.black_box_information import BlackBoxInformation +from poli.core.problem import Problem from poli.core.util.seeding import seed_python_numpy_and_torch -from model import load_example_model - -from simulator import test_level_from_z +from poli.core.util.isolation.instancing import instance_function_as_isolated_process +from poli.objective_repository.super_mario_bros.information import smb_info THIS_DIR = Path(__file__).parent.resolve() @@ -32,15 +31,13 @@ # files from the python installation. -class SMBBlackBox(AbstractBlackBox): +class SuperMarioBrosBlackBox(AbstractBlackBox): """ Black box which returns how many jumps were performed by Mario in the given level. Parameters ---------- - info : ProblemSetupInformation - The problem setup information. batch_size : int, optional The batch size for simultaneous execution, by default None. parallelize : bool, optional @@ -50,11 +47,6 @@ class SMBBlackBox(AbstractBlackBox): evaluation_budget: int, optional The maximum number of function evaluations. Default is infinity. - Attributes - ---------- - model : torch.nn.Module - The model used for the simulation. - Methods ------- _black_box(self, x, context=None) @@ -66,19 +58,17 @@ class SMBBlackBox(AbstractBlackBox): def __init__( self, - info: ProblemSetupInformation, batch_size: int = None, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), + force_isolation: bool = False, ): """ Initializes a new instance of the SMBBlackBox class. Parameters ---------- - info : ProblemSetupInformation - The problem setup information. batch_size : int, optional The batch size for simultaneous execution, by default None. parallelize : bool, optional @@ -89,34 +79,37 @@ def __init__( The maximum number of function evaluations. Default is infinity. """ super().__init__( - info=info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, ) - self.model = load_example_model(THIS_DIR / "example.pt") + if not force_isolation: + try: + from poli.objective_repository.super_mario_bros.isolated_function import ( + SMBIsolatedLogic, + ) + + self.inner_function = SMBIsolatedLogic() + except ImportError: + self.inner_function = instance_function_as_isolated_process( + name="super_mario_bros__isolated", + ) + else: + self.inner_function = instance_function_as_isolated_process( + name="super_mario_bros__isolated", + ) def _black_box(self, x: np.ndarray, context=None) -> np.ndarray: """Computes number of jumps in a given latent code x.""" - z = torch.from_numpy(x).float() - z = z.unsqueeze(0) + return self.inner_function(x, context) - # Run the model - with torch.no_grad(): - res = test_level_from_z(z, self.model, visualize=True) + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + return smb_info - # Return the number of jumps if the level was - # solved successfully, else return np.NaN - if res["marioStatus"] == 1: - jumps = res["jumpActionsPerformed"] - else: - jumps = np.nan - return np.array([jumps], dtype=float).reshape(1, 1) - - -class SMBProblemFactory(AbstractProblemFactory): +class SuperMarioBrosProblemFactory(AbstractProblemFactory): """ Problem factory for the Super Mario Bros objective function. @@ -128,17 +121,9 @@ class SMBProblemFactory(AbstractProblemFactory): Creates a new instance of the SMBBlackBox class. """ - def get_setup_information(self) -> ProblemSetupInformation: + def get_setup_information(self) -> BlackBoxInformation: """Returns the setup information for the problem.""" - alphabet_symbols = ["z1", "z2"] - alphabet = {symbol: i for i, symbol in enumerate(alphabet_symbols)} - - return ProblemSetupInformation( - name="super_mario_bros", - max_sequence_length=2, - aligned=True, - alphabet=alphabet, - ) + return smb_info def create( self, @@ -147,7 +132,8 @@ def create( parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - ) -> Tuple[SMBBlackBox, np.ndarray, np.ndarray]: + force_isolation: bool = False, + ) -> Tuple[SuperMarioBrosBlackBox, np.ndarray, np.ndarray]: """Creates a new instance of the Super Mario Bros problem. Parameters @@ -162,37 +148,37 @@ def create( The number of workers for parallel execution, by default None. evaluation_budget: int, optional The maximum number of function evaluations. Default is infinity. + force_isolation: bool, optional + Flag indicating whether to force isolation inside the black box, + by default False. Returns ------- - f: SMBBlackBox - The SMBBlackBox instance. - x0: np.ndarray - The initial latent code. - y0: np.ndarray - The initial objective function value (i.e. number of jumps). + problem : Problem: + The problem instance containing the black box and an initial point. """ if seed is not None: seed_python_numpy_and_torch(seed) - info = self.get_setup_information() - f = SMBBlackBox( - info=info, + f = SuperMarioBrosBlackBox( batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, evaluation_budget=evaluation_budget, + force_isolation=force_isolation, ) - x0 = np.ones([1, info.max_sequence_length]) + x0 = np.ones([1, 2]) + + problem = Problem(f, x0) - return f, x0, f(x0) + return problem if __name__ == "__main__": from poli.core.registry import register_problem # (once) we have to register our factory - smb_problem_factory = SMBProblemFactory() + smb_problem_factory = SuperMarioBrosProblemFactory() register_problem( smb_problem_factory, conda_environment_name="poli__mario", diff --git a/src/poli/objective_repository/toy_continuous_problem/information.py b/src/poli/objective_repository/toy_continuous_problem/information.py new file mode 100644 index 00000000..ec3de567 --- /dev/null +++ b/src/poli/objective_repository/toy_continuous_problem/information.py @@ -0,0 +1,15 @@ +import numpy as np + +from poli.core.black_box_information import BlackBoxInformation + +toy_continuous_info = BlackBoxInformation( + name="toy_continuous_problem", + max_sequence_length=np.inf, + aligned=True, + fixed_length=True, + deterministic=True, + alphabet=None, + log_transform_recommended=False, + discrete=False, + padding_token=None, +) diff --git a/src/poli/objective_repository/toy_continuous_problem/register.py b/src/poli/objective_repository/toy_continuous_problem/register.py index 99bcd5be..cb45be95 100644 --- a/src/poli/objective_repository/toy_continuous_problem/register.py +++ b/src/poli/objective_repository/toy_continuous_problem/register.py @@ -12,13 +12,12 @@ (see the environment.yml file in this folder). """ -from typing import Tuple - import numpy as np from poli.core.abstract_black_box import AbstractBlackBox from poli.core.abstract_problem_factory import AbstractProblemFactory -from poli.core.problem_setup_information import ProblemSetupInformation +from poli.core.black_box_information import BlackBoxInformation +from poli.core.problem import Problem from poli.core.util.seeding import seed_python_numpy_and_torch @@ -27,6 +26,10 @@ ToyContinuousProblem, ) +from poli.objective_repository.toy_continuous_problem.information import ( + toy_continuous_info, +) + class ToyContinuousBlackBox(AbstractBlackBox): """ @@ -34,8 +37,13 @@ class ToyContinuousBlackBox(AbstractBlackBox): Parameters ---------- - info : ProblemSetupInformation - The problem setup information. + function_name : str + The name of the toy continuous function to evaluate, by default None. + n_dimensions : int + The number of dimensions for the toy continuous function, by default 2. + embed_in : int, optional + If not None, the continuous problem is randomly embedded in this dimension. + By default, None. batch_size : int, optional The batch size for parallel evaluation, by default None. parallelize : bool, optional @@ -44,18 +52,9 @@ class ToyContinuousBlackBox(AbstractBlackBox): The number of workers for parallel evaluation, by default None. evaluation_budget : int, optional The maximum number of evaluations, by default float("inf"). - function_name : str - The name of the toy continuous function to evaluate, by default None. - n_dimensions : int - The number of dimensions for the toy continuous function, by default 2. - embed_in : int, optional - If not None, the continuous problem is randomly embedded in this dimension. - By default, None. Attributes ---------- - alphabet : None - The alphabet for the toy continuous problem. function_name : str The name of the toy continuous function. n_dimensions : int @@ -76,16 +75,14 @@ class ToyContinuousBlackBox(AbstractBlackBox): def __init__( self, - info: ProblemSetupInformation, + function_name: str, + n_dimensions: int = 2, + embed_in: int = None, batch_size: int = None, parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - function_name: str = None, - n_dimensions: int = 2, - embed_in: int = None, ): - self.alphabet = None assert ( function_name in POSSIBLE_FUNCTIONS @@ -102,7 +99,6 @@ def __init__( self.bounds = self.function.limits super().__init__( - info=info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, @@ -136,9 +132,13 @@ def _black_box(self, x: np.ndarray, context: dict = None) -> np.ndarray: return self.function(x) + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + return toy_continuous_info + class ToyContinuousProblemFactory(AbstractProblemFactory): - def get_setup_information(self) -> ProblemSetupInformation: + def get_setup_information(self) -> BlackBoxInformation: """ Returns the setup information for the problem. @@ -147,12 +147,7 @@ def get_setup_information(self) -> ProblemSetupInformation: problem_info : ProblemSetupInformation The setup information for the problem. """ - return ProblemSetupInformation( - name="toy_continuous_problem", - max_sequence_length=np.inf, - aligned=True, - alphabet=None, - ) + return toy_continuous_info def create( self, @@ -164,7 +159,7 @@ def create( parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - ) -> Tuple[ToyContinuousBlackBox, np.ndarray, np.ndarray]: + ) -> Problem: """ Creates a new instance of the toy continuous problem. @@ -190,12 +185,8 @@ def create( Returns ------- - f : ToyContinuousBlackBox - The toy continuous black box instance. - x0 : np.ndarray - The initial input. - y0 : np.ndarray - The initial objective function value. + problem : Problem + The problem instance containing the black box and an initial point. Raises ------ @@ -210,9 +201,7 @@ def create( if seed is not None: seed_python_numpy_and_torch(seed) - problem_info = self.get_setup_information() f = ToyContinuousBlackBox( - info=problem_info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, @@ -221,12 +210,13 @@ def create( n_dimensions=n_dimensions, embed_in=embed_in, ) + # TODO: initial value should maybe vary according to the function. if embed_in is None: x0 = np.array([[0.0] * n_dimensions]) else: x0 = np.array([[0.0] * embed_in]) - return f, x0, f(x0) + return Problem(f, x0) if __name__ == "__main__": diff --git a/src/poli/objective_repository/white_noise/environment.yml b/src/poli/objective_repository/white_noise/environment.yml index 2da33a9f..ec43cb53 100644 --- a/src/poli/objective_repository/white_noise/environment.yml +++ b/src/poli/objective_repository/white_noise/environment.yml @@ -6,4 +6,6 @@ dependencies: - pip - pip: - numpy + - selfies + - rdkit - "git+https://github.com/MachineLearningLifeScience/poli.git@dev" diff --git a/src/poli/objective_repository/white_noise/register.py b/src/poli/objective_repository/white_noise/register.py index 43caebee..1bc98d46 100644 --- a/src/poli/objective_repository/white_noise/register.py +++ b/src/poli/objective_repository/white_noise/register.py @@ -9,13 +9,14 @@ environment.yml file in this folder). """ -from typing import Tuple - import numpy as np -from poli.core.abstract_black_box import AbstractBlackBox from poli.core.abstract_problem_factory import AbstractProblemFactory +from poli.core.problem import Problem +from poli.core.abstract_black_box import AbstractBlackBox + from poli.core.problem_setup_information import ProblemSetupInformation +from poli.core.black_box_information import BlackBoxInformation from poli.core.util.seeding import seed_python_numpy_and_torch @@ -26,8 +27,6 @@ class WhiteNoiseBlackBox(AbstractBlackBox): Parameters ---------- - info : ProblemSetupInformation - The problem setup information. batch_size : int, optional The batch size for vectorized evaluation. parallelize : bool, optional @@ -46,7 +45,6 @@ class WhiteNoiseBlackBox(AbstractBlackBox): def __init__( self, - info: ProblemSetupInformation, batch_size: int = None, parallelize: bool = False, num_workers: int = None, @@ -71,7 +69,6 @@ def __init__( The maximum number of evaluations, by default float("inf"). """ super().__init__( - info=info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, @@ -95,25 +92,42 @@ def _black_box(self, x: np.ndarray, context: dict = None) -> np.ndarray: """ return np.random.randn(x.shape[0], 1) + @staticmethod + def get_black_box_info() -> BlackBoxInformation: + return BlackBoxInformation( + name="white_noise", + max_sequence_length=np.inf, + aligned=False, + fixed_length=False, + deterministic=False, + alphabet=[str(i) for i in range(10)], + log_transform_recommended=False, + discrete=True, + padding_token="", + ) + class WhiteNoiseProblemFactory(AbstractProblemFactory): - def get_setup_information(self) -> ProblemSetupInformation: + @staticmethod + def get_setup_information() -> BlackBoxInformation: """ Returns the setup information for the problem. Returns ------- - problem_info : ProblemSetupInformation + problem_info : BlackBoxInformation The setup information for the problem. """ - # A mock alphabet made of the 10 digits. - alphabet = [str(i) for i in range(10)] - - return ProblemSetupInformation( + return BlackBoxInformation( name="white_noise", max_sequence_length=np.inf, aligned=False, - alphabet=alphabet, + fixed_length=False, + deterministic=False, + alphabet=[str(i) for i in range(10)], + log_transform_recommended=False, + discrete=True, + padding_token="", ) def create( @@ -123,9 +137,9 @@ def create( parallelize: bool = False, num_workers: int = None, evaluation_budget: int = float("inf"), - ) -> Tuple[AbstractBlackBox, np.ndarray, np.ndarray]: + ) -> Problem: """ - Create a white noise black box with the specified parameters. + Create a white noise problem with the specified parameters. Parameters: ---------- @@ -143,19 +157,14 @@ def create( Returns: ------- - f : WhiteNoiseBlackBox - The white noise black box. - x0 : np.ndarray - The initial input (an array [["1", "2", "3"]]). - y0 : np.ndarray - The initial objective function value (an array of shape (1, 1)). + problem: WhiteNoiseProblem + A white noise problem with the specified parameters. """ if seed is not None: seed_python_numpy_and_torch(seed) problem_info = self.get_setup_information() f = WhiteNoiseBlackBox( - info=problem_info, batch_size=batch_size, parallelize=parallelize, num_workers=num_workers, @@ -163,7 +172,9 @@ def create( ) x0 = np.array([["1", "2", "3"]]) - return f, x0, f(x0) + white_noise_problem = Problem(black_box=f, x0=x0) + + return white_noise_problem if __name__ == "__main__": @@ -177,5 +188,5 @@ def create( register_problem( white_noise_problem_factory, conda_environment_name="poli__base", - # force=True + force=True, ) diff --git a/src/poli/tests/docs_examples/test_objective_functions.py b/src/poli/tests/docs_examples/test_objective_functions.py index 241b4a3d..951e04bc 100644 --- a/src/poli/tests/docs_examples/test_objective_functions.py +++ b/src/poli/tests/docs_examples/test_objective_functions.py @@ -4,13 +4,19 @@ available poli's objective repository. """ +import pytest + def test_white_noise_example(): import numpy as np - from poli import objective_factory + from poli.objective_repository import WhiteNoiseProblemFactory, WhiteNoiseBlackBox + + # Creating the black box + f = WhiteNoiseBlackBox() - # How to create - f, x0, y0 = objective_factory.create(name="white_noise") + # Creating a problem + problem = WhiteNoiseProblemFactory().create() + f, x0 = problem.black_box, problem.x0 # Example input: x = np.array([["1", "2", "3"]]) # must be of shape [b, L], in this case [1, 3]. @@ -21,15 +27,22 @@ def test_white_noise_example(): def test_aloha_example(): import numpy as np - from poli import objective_factory + from poli.objective_repository import AlohaProblemFactory, AlohaBlackBox - # How to create - f, x0, y0 = objective_factory.create(name="aloha") + # Creating the black box + f = AlohaBlackBox() + + # Creating a problem + problem = AlohaProblemFactory().create() + f, x0 = problem.black_box, problem.x0 # Example input: x = np.array( [["A", "L", "O", "O", "F"]] - ) # must be of shape [b, L], in this case [1, 3]. + ) # must be of shape [b, L], in this case [1, 5]. + + # Querying: + print(f(x)) # Should be 3 (A, L, and the first O). # Querying: y = f(x) @@ -37,19 +50,54 @@ def test_aloha_example(): assert np.isclose(y, 3).all() -def test_qed_example(): +def test_toy_continuous_example(): import numpy as np - from poli import objective_factory + from poli.objective_repository import ( + ToyContinuousBlackBox, + ToyContinuousProblemFactory, + ) - # How to create - f, x0, y0 = objective_factory.create( - name="rdkit_qed", - string_representation="SMILES", # it is "SMILES" by default. - force_register=True, + function_name = "ackley_function_01" + n_dimensions = 2 + + # Creating the black box + f = ToyContinuousBlackBox( + function_name=function_name, + n_dimensions=n_dimensions, + ) + + # Creating a problem + problem = ToyContinuousProblemFactory().create( + function_name=function_name, + n_dimensions=n_dimensions, ) + f, x0 = problem.black_box, problem.x0 + + # Example input: + x = np.array([[0.5, 0.5]]) # must be of shape [b, L], in this case [1, 2]. + + # Querying: + print(f(x)) + + problem = ToyContinuousProblemFactory().create( + function_name="camelback_2d", + embed_in=30, # This will create a function that takes 30d input values + ) + + +def test_qed_example(): + import numpy as np + from poli.objective_repository import QEDProblemFactory, QEDBlackBox + + # Creating the black box + f = QEDBlackBox(string_representation="SELFIES") + + # Creating a problem + problem = QEDProblemFactory().create(string_representation="SELFIES") + f, x0 = problem.black_box, problem.x0 # Example input: a single carbon - x = np.array(["C"]).reshape(1, -1) + x = np.array([["[C]"]]) # Querying: y = f(x) @@ -59,14 +107,14 @@ def test_qed_example(): def test_logp_example(): import numpy as np - from poli import objective_factory + from poli.objective_repository import LogPProblemFactory, LogPBlackBox - # How to create - f, x0, y0 = objective_factory.create( - name="rdkit_logp", - string_representation="SMILES", # it is "SMILES" by default. - force_register=True, - ) + # Creating the black box + f = LogPBlackBox(string_representation="SMILES") + + # Creating a problem + problem = LogPProblemFactory().create(string_representation="SMILES") + f, x0 = problem.black_box, problem.x0 # Example input: a single carbon x = np.array(["C"]).reshape(1, -1) @@ -77,5 +125,168 @@ def test_logp_example(): assert np.isclose(y, 0.6361).all() +def test_dockstring_example(): + import numpy as np + from poli.objective_repository import DockstringProblemFactory, DockstringBlackBox + + # Creating the black box + f = DockstringBlackBox(target_name="DRD2") + + # Creating a problem + problem = DockstringProblemFactory().create(target_name="DRD2") + f, x0 = problem.black_box, problem.x0 + + # Example input: risperidone + x = np.array(["CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F"]) + + # Querying: + y = f(x) + print(y) # Should be 11.9 + assert np.isclose(y, 11.9).all() + + +def test_drd3_docking_example(): + # TODO: for this one, we need autodock vina and other stronger dependencies + # that can't be handled by conda. We should skip this test for now. + pytest.skip() + import numpy as np + from poli.objective_repository import DRD3ProblemFactory, DRD3BlackBox + + # Creating the black box + f = DRD3BlackBox(string_representation="SMILES", force_isolation=True) + + # Creating a problem + problem = DRD3ProblemFactory().create( + string_representation="SMILES", force_isolation=True + ) + f, x0 = problem.black_box, problem.x0 + + # Example input: + x = np.array(["c1ccccc1"]) + + # Querying: + y = f(x) + print(y) # Should be close to -4.1 + assert np.isclose(y, -4.1).all() + + +def test_penalized_logp_lambo(): + import numpy as np + from poli.objective_repository import ( + PenalizedLogPLamboProblemFactory, + PenalizedLogPLamboBlackBox, + ) + + # Creating the black box + f = PenalizedLogPLamboBlackBox() + + # Creating a problem + problem = PenalizedLogPLamboProblemFactory().create() + f, x0 = problem.black_box, problem.x0 + + # Example input: a single carbon + x = np.array(["C"]).reshape(1, -1) + + # Querying: + y = f(x) + print(y) # Should be close to 0.6361 + assert np.isclose(y, -6.22381305).all() + + +def test_sa_tdc_example(): + import numpy as np + from poli.objective_repository import SAProblemFactory, SABlackBox + + # Creating the black box + f = SABlackBox() + + # Creating a problem + problem = SAProblemFactory().create() + f, x0 = problem.black_box, problem.x0 + + # Example input: (taken from the TDC) + x = np.array(["CCNC(=O)c1ccc(NC(=O)N2CC[C@H](C)[C@H](O)C2)c(C)c1"]) + + # Querying: + y = f(x) + print(y) # Should be close to 2.85483733 + assert np.isclose(y, 2.85483733).all() + + +def test_foldx_stability(): + from pathlib import Path + + if not (Path.home() / "foldx" / "foldx").exists(): + pytest.skip("FoldX not installed") + + from pathlib import Path + + from poli.objective_repository import ( + FoldXStabilityProblemFactory, + FoldXStabilityBlackBox, + ) + + wildtype_pdb_path = ( + Path(__file__).parent.parent / "static_files_for_tests" / "101m_Repair.pdb" + ) + + # Creating the black box + f = FoldXStabilityBlackBox(wildtype_pdb_path=[wildtype_pdb_path]) + + # Creating a problem + problem = FoldXStabilityProblemFactory().create( + wildtype_pdb_path=[wildtype_pdb_path] + ) + f, x0 = problem.black_box, problem.x0 + + # Example evaluation: evaluating without mutations + print(f(x0)) + + +def test_foldx_sasa(): + from pathlib import Path + + if not (Path.home() / "foldx" / "foldx").exists(): + pytest.skip("FoldX not installed") + + from pathlib import Path + + from poli.objective_repository import FoldXSASAProblemFactory, FoldXSASABlackBox + + wildtype_pdb_path = ( + Path(__file__).parent.parent / "static_files_for_tests" / "101m_Repair.pdb" + ) + + # Creating the black box + f = FoldXSASABlackBox(wildtype_pdb_path=[wildtype_pdb_path]) + + # Creating a problem + problem = FoldXSASAProblemFactory().create(wildtype_pdb_path=[wildtype_pdb_path]) + f, x0 = problem.black_box, problem.x0 + + # Example evaluation: evaluating without mutations + print(f(x0)) + + +@pytest.mark.slow() +def test_rasp_example(): + from pathlib import Path + from poli.objective_repository import RaspBlackBox, RaspProblemFactory + + wildtype_pdb_path = ( + Path(__file__).parent.parent / "static_files_for_tests" / "3ned.pdb" + ) + + # Creating the black box + f = RaspBlackBox(wildtype_pdb_path=[wildtype_pdb_path]) + + # Creating a problem + problem = RaspProblemFactory().create(wildtype_pdb_path=[wildtype_pdb_path]) + f, x0 = problem.black_box, problem.x0 + + # Querying: + print(f(x0)) + + if __name__ == "__main__": - test_qed_example() + test_sa_tdc_example() diff --git a/src/poli/tests/observers/test_observers.py b/src/poli/tests/observers/test_observers.py index 32d69260..f9895222 100644 --- a/src/poli/tests/observers/test_observers.py +++ b/src/poli/tests/observers/test_observers.py @@ -10,6 +10,7 @@ from pathlib import Path import json +import shutil import numpy as np @@ -76,7 +77,7 @@ def test_simple_observer_can_be_defined(): # Remove the results directory. # (indirectly testing that the __init__ ran) - observer.experiment_path.rmdir() + shutil.rmtree(observer.experiment_path) def test_simple_observer_logs_properly(): @@ -84,7 +85,8 @@ def test_simple_observer_logs_properly(): observer = SimpleObserver(experiment_id="example") # Creating a black box function - f, _, _ = objective_factory.create(name="aloha", observer=observer) + problem = objective_factory.create(name="aloha", observer=observer) + f = problem.black_box # Evaluating the black box function f(np.array([list("MIGUE")])) @@ -102,7 +104,7 @@ def test_observer_registration_and_external_instancing(): observer = SimpleObserver(experiment_id="example") set_observer( - observer=observer, + observer=observer.__class__, conda_environment_location="poli__chem", observer_name="simple__", ) @@ -110,7 +112,8 @@ def test_observer_registration_and_external_instancing(): ext = ExternalObserver(observer_name="simple__", experiment_id="example") # Creating a black box function - f, _, _ = objective_factory.create(name="aloha", observer=ext) + problem = objective_factory.create(name="aloha", observer=ext) + f = problem.black_box # Evaluating the black box function f(np.array([list("MIGUE")])) @@ -156,12 +159,12 @@ def test_multiple_observer_registration(): ext_2 = ExternalObserver(observer_name="simple_2__", experiment_id="example_2") # Creating a black box function - f_1, _, _ = objective_factory.create(name="aloha", observer=ext_1) - f_2, _, _ = objective_factory.create(name="aloha", observer=ext_2) + problem_1 = objective_factory.create(name="aloha", observer=ext_1) + problem_2 = objective_factory.create(name="aloha", observer=ext_2) # Evaluating the black box function - f_1(np.array([list("MIGUE")])) - f_2(np.array([list("MIGUE")])) + problem_1.black_box(np.array([list("MIGUE")])) + problem_2.black_box(np.array([list("MIGUE")])) # Cleaning up (and testing whether we can access attributes # of the external observer) diff --git a/src/poli/tests/parallelization/test_parallelization.py b/src/poli/tests/parallelization/test_parallelization.py index 82da19fe..30d2051a 100644 --- a/src/poli/tests/parallelization/test_parallelization.py +++ b/src/poli/tests/parallelization/test_parallelization.py @@ -11,9 +11,10 @@ def test_parallelization_in_aloha(): - f, x0, y0 = objective_factory.create( + problem = objective_factory.create( "aloha", parallelize=True, num_workers=NUM_WORKERS ) + f = problem.black_box x1 = np.array( [ @@ -29,7 +30,7 @@ def test_parallelization_in_aloha(): def test_parallelization_in_qed(): - f, x0, y0 = objective_factory.create( + problem = objective_factory.create( "rdkit_qed", parallelize=True, num_workers=NUM_WORKERS, @@ -37,6 +38,7 @@ def test_parallelization_in_qed(): string_representation="SMILES", force_register=True, ) + f = problem.black_box x1 = np.array( [ @@ -60,7 +62,7 @@ def test_parallelization_in_foldx_stability_and_sasa(): pytest.skip("FoldX is not compiled. ") wildtype_pdb_path = Path(__file__).parent / "101m_Repair.pdb" - f, x0, y0 = objective_factory.create( + problem = objective_factory.create( name="foldx_stability_and_sasa", wildtype_pdb_path=3 * [wildtype_pdb_path], parallelize=True, diff --git a/src/poli/tests/registry/basic_objectives/test_basic_objectives.py b/src/poli/tests/registry/basic_objectives/test_basic_objectives.py index ededd710..2dd20d2c 100644 --- a/src/poli/tests/registry/basic_objectives/test_basic_objectives.py +++ b/src/poli/tests/registry/basic_objectives/test_basic_objectives.py @@ -8,14 +8,15 @@ def test_registering_white_noise(): - f, _, _ = objective_factory.create(name="white_noise") - x = np.array([["A", "B", "C", "D"]]) - f(x) + white_noise_problem = objective_factory.create(name="white_noise") + f, x0 = white_noise_problem.black_box, white_noise_problem.x0 + y0 = f(x0) f.terminate() def test_registering_aloha(): - f, _, y0 = objective_factory.create(name="aloha") + aloha_problem = objective_factory.create(name="aloha") + f = aloha_problem.black_box x = np.array([list("ALOOF")]) assert f(x) == 3 f.terminate() diff --git a/src/poli/tests/registry/basic_objectives/test_budget_exhaustion.py b/src/poli/tests/registry/basic_objectives/test_budget_exhaustion.py index d9bda82a..0cd9538e 100644 --- a/src/poli/tests/registry/basic_objectives/test_budget_exhaustion.py +++ b/src/poli/tests/registry/basic_objectives/test_budget_exhaustion.py @@ -16,14 +16,15 @@ def test_budget_exhaustion_exception(): def test_num_evaluation_tracks_correctly(): from poli import objective_factory - f, _, _ = objective_factory.create( + problem = objective_factory.create( name="toy_continuous_problem", function_name="ackley_function_01", n_dimensions=3, evaluation_budget=10, ) + f = problem.black_box - assert f.num_evaluations == 1 + assert f.num_evaluations == 0 f.reset_evaluation_budget() @@ -37,14 +38,13 @@ def test_num_evaluation_tracks_correctly(): def test_budget_exhausts(): from poli import objective_factory - f, _, _ = objective_factory.create( + problem = objective_factory.create( name="toy_continuous_problem", function_name="ackley_function_01", n_dimensions=3, evaluation_budget=10, ) - - f.reset_evaluation_budget() + f = problem.black_box x0 = np.array([[0.0, 0.0, 0.0]] * 9) diff --git a/src/poli/tests/registry/chemistry/test_chemistry_objectives.py b/src/poli/tests/registry/chemistry/test_chemistry_objectives.py index 3bda064e..abbe3179 100644 --- a/src/poli/tests/registry/chemistry/test_chemistry_objectives.py +++ b/src/poli/tests/registry/chemistry/test_chemistry_objectives.py @@ -8,39 +8,17 @@ THIS_DIR = Path(__file__).parent.resolve() -def test_qed_is_available(): - """ - We test whether the qed problem is available - when rdkit and selfies are installed. - """ - _ = pytest.importorskip("rdkit") - _ = pytest.importorskip("selfies") - from poli.objective_repository import AVAILABLE_PROBLEM_FACTORIES - - assert "rdkit_qed" in AVAILABLE_PROBLEM_FACTORIES - - -def test_logp_is_available(): - """ - We test whether the logp problem is available - when rdkit and selfies are installed. - """ - _ = pytest.importorskip("rdkit") - _ = pytest.importorskip("selfies") - from poli.objective_repository import AVAILABLE_PROBLEM_FACTORIES - - assert "rdkit_logp" in AVAILABLE_PROBLEM_FACTORIES - - def test_force_registering_qed(): """ We test whether we can force-register the qed problem if rdkit and selfies are not installed. """ - f, _, y0 = objective_factory.create( + problem = objective_factory.create( name="rdkit_qed", force_register=True, ) + f, x0 = problem.black_box, problem.x0 + y0 = f(x0) # Asserting that the QED of a single carbon # is close to 0.35978494 (according to RDKit). @@ -67,10 +45,12 @@ def test_force_registering_logp(): We test whether we can force-register the logp problem if rdkit and selfies are not installed. """ - f, _, y0 = objective_factory.create( + problem = objective_factory.create( name="rdkit_logp", force_register=True, ) + f, x0 = problem.black_box, problem.x0 + y0 = f(x0) # Asserting that a single carbon atom has logp close # to 0.6361. (according to RDKit) @@ -78,50 +58,6 @@ def test_force_registering_logp(): f.terminate() -def test_registering_qed(): - """ - Testing whether we can register the qed problem - if rdkit and selfies are installed. - """ - _ = pytest.importorskip("rdkit") - _ = pytest.importorskip("selfies") - np = pytest.importorskip("numpy") - - f, _, y0 = objective_factory.create( - name="rdkit_qed", - ) - x = np.array([["C"]]) - y = f(x) - - # Asserting that the QED of a single carbon - # is close to 0.35978494 (according to RDKit). - assert np.isclose(y, 0.35978494).all() - - f.terminate() - - -def test_registering_logp(): - """ - Testing whether we can register the logp problem - if rdkit and selfies are installed. - """ - rdkit = pytest.importorskip("rdkit") - selfies = pytest.importorskip("selfies") - np = pytest.importorskip("numpy") - - f, _, y0 = objective_factory.create( - name="rdkit_logp", - ) - x = np.array([["C"]]) - f(x) - - # Asserting that a single carbon atom has logp close - # to 0.6361. (according to RDKit) - assert np.isclose(y0, 0.6361).all() - - f.terminate() - - def test_penalized_logp_lambo(): """ Testing whether we can register the logp problem @@ -132,12 +68,7 @@ def test_penalized_logp_lambo(): _ = pytest.importorskip("lambo") # Using create - f, x0, y0 = objective_factory.create( - name="penalized_logp_lambo", force_register=True - ) - print(x0) - print(y0) - f.terminate() + problem = objective_factory.create(name="penalized_logp_lambo", force_register=True) def test_querying_dockstring_using_smiles(): @@ -146,12 +77,13 @@ def test_querying_dockstring_using_smiles(): """ from poli import objective_factory - f, x0, y0 = objective_factory.create( + problem = objective_factory.create( name="dockstring", target_name="DRD2", string_representation="SMILES", force_register=True, ) + f = problem.black_box # Docking another smiles x1 = np.array([list("CC(=O)OC1=CC=CC=C1C(=O)O")]) @@ -167,12 +99,13 @@ def test_querying_dockstring_using_selfies(): """ from poli import objective_factory - f, x0, y0 = objective_factory.create( + problem = objective_factory.create( name="dockstring", target_name="ABL1", string_representation="SELFIES", force_register=True, ) + f = problem.black_box # Docking another smiles selfies_aspirin = np.array( diff --git a/src/poli/tests/registry/proteins/test_foldx.py b/src/poli/tests/registry/proteins/test_foldx.py index 644989eb..51633d08 100644 --- a/src/poli/tests/registry/proteins/test_foldx.py +++ b/src/poli/tests/registry/proteins/test_foldx.py @@ -53,11 +53,13 @@ def test_force_registering_foldx_stability(): if not (PATH_TO_FOLDX_FILES / "foldx").exists(): pytest.skip("FoldX is not compiled. ") - f, _, y0 = objective_factory.create( + problem = objective_factory.create( name="foldx_stability", wildtype_pdb_path=THIS_DIR / "101m_Repair.pdb", force_register=True, ) + f, x0 = problem.black_box, problem.x0 + y0 = f(x0) assert np.isclose(y0, 32.4896).all() f.terminate() @@ -76,11 +78,13 @@ def test_force_registering_foldx_sasa(): if not (PATH_TO_FOLDX_FILES / "foldx").exists(): pytest.skip("FoldX is not compiled. ") - f, _, y0 = objective_factory.create( + problem = objective_factory.create( name="foldx_sasa", wildtype_pdb_path=THIS_DIR / "101m_Repair.pdb", force_register=True, ) + f, x0 = problem.black_box, problem.x0 + y0 = f(x0) assert np.isclose(y0, 8411.45578009).all() f.terminate() @@ -105,10 +109,12 @@ def test_registering_foldx_stability(): _ = pytest.importorskip("Bio") _ = pytest.importorskip("Levenshtein") - f, _, y0 = objective_factory.create( + problem = objective_factory.create( name="foldx_stability", wildtype_pdb_path=THIS_DIR / "101m_Repair.pdb", ) + f, x0 = problem.black_box, problem.x0 + y0 = f(x0) assert np.isclose(y0, 32.4896).all() @@ -129,10 +135,12 @@ def test_registering_foldx_sasa(): _ = pytest.importorskip("Bio") _ = pytest.importorskip("Levenshtein") - f, _, y0 = objective_factory.create( + problem = objective_factory.create( name="foldx_sasa", wildtype_pdb_path=THIS_DIR / "101m_Repair.pdb", ) + f, x0 = problem.black_box, problem.x0 + y0 = f(x0) assert np.isclose(y0, 8411.45578009).all() @@ -152,10 +160,12 @@ def test_registering_foldx_stability_and_sasa(): if not (PATH_TO_FOLDX_FILES / "foldx").exists(): pytest.skip("FoldX is not compiled. ") - f, _, y0 = objective_factory.create( + problem = objective_factory.create( name="foldx_stability_and_sasa", wildtype_pdb_path=THIS_DIR / "101m_Repair.pdb", ) + f, x0 = problem.black_box, problem.x0 + y0 = f(x0) assert np.isclose(y0[:, 0], 32.4896).all() assert np.isclose(y0[:, 1], 8411.45578009).all() @@ -175,11 +185,13 @@ def test_registering_foldx_stability_and_sasa_with_verbose_output(): if not (PATH_TO_FOLDX_FILES / "foldx").exists(): pytest.skip("FoldX is not compiled. ") - f, _, y0 = objective_factory.create( + problem = objective_factory.create( name="foldx_stability_and_sasa", wildtype_pdb_path=THIS_DIR / "101m_Repair.pdb", verbose=True, ) + f, x0 = problem.black_box, problem.x0 + y0 = f(x0) assert np.isclose(y0[:, 0], 32.4896).all() assert np.isclose(y0[:, 1], 8411.45578009).all() @@ -196,11 +208,13 @@ def test_foldx_from_non_repaired_file(): takes 4min to run. """ wildtype_pdb_path = THIS_DIR / "3ned.pdb" - f, _, y0 = objective_factory.create( + problem = objective_factory.create( name="foldx_stability", wildtype_pdb_path=wildtype_pdb_path, eager_repair=True, ) + f, x0 = problem.black_box, problem.x0 + y0 = f(x0) assert np.isclose(y0, 32.6135).all() @@ -211,9 +225,11 @@ def test_foldx_from_repaired_file(): performed if the file already contains _Repair. """ wildtype_pdb_path = THIS_DIR / "101m_Repair.pdb" - f, _, y0 = objective_factory.create( + problem = objective_factory.create( name="foldx_stability", wildtype_pdb_path=wildtype_pdb_path, ) + f, x0 = problem.black_box, problem.x0 + y0 = f(x0) assert np.isclose(y0, 32.4896).all() diff --git a/src/poli/tests/registry/proteins/test_rasp.py b/src/poli/tests/registry/proteins/test_rasp.py index af17c83b..cd5aada1 100644 --- a/src/poli/tests/registry/proteins/test_rasp.py +++ b/src/poli/tests/registry/proteins/test_rasp.py @@ -10,9 +10,9 @@ def test_rasp_on_3ned_against_notebooks_results_on_rasp_env(): try: - from poli.objective_repository.rasp.register import RaspProblemFactory + from poli.objective_repository.rasp.isolated_function import RaspIsolatedLogic except ImportError: - pytest.skip("Could not import RaspProblemFactory. ") + pytest.skip("Could not import the rasp isolated logic. ") import torch @@ -22,10 +22,11 @@ def test_rasp_on_3ned_against_notebooks_results_on_rasp_env(): # If the previous import was successful, we can # create a RaSP problem: - f, x0, _ = objective_factory.create( + problem = objective_factory.create( name="rasp", wildtype_pdb_path=THIS_DIR / "3ned.pdb", ) + f, x0 = problem.black_box, problem.x0 wildtype_sequence = "".join(x0[0]) three_mutations = [ @@ -43,20 +44,21 @@ def test_rasp_on_3ned_against_notebooks_results_on_rasp_env(): # E1R: -0.07091977827871465 # E1N: -0.2835593180137258 - assert np.isclose(y[0], 0.03654138690753095) - assert np.isclose(y[1], -0.07091977827871465) - assert np.isclose(y[2], -0.2835593180137258) + assert np.isclose(y[0], 0.03654138690753095, atol=1e-4) + assert np.isclose(y[1], -0.07091977827871465, atol=1e-4) + assert np.isclose(y[2], -0.2835593180137258, atol=1e-4) def test_rasp_on_3ned_against_notebooks_results_isolated(): """ We test forceful registration of the RaSP problem. """ - f, x0, _ = objective_factory.create( + problem = objective_factory.create( name="rasp", wildtype_pdb_path=THIS_DIR / "3ned.pdb", force_register=True, ) + f, x0 = problem.black_box, problem.x0 wildtype_sequence = "".join(x0[0]) three_mutations = [ diff --git a/src/poli/tests/registry/test_basic_loop_without_create.py b/src/poli/tests/registry/test_basic_loop_without_create.py index 073d2ee5..fe5595c1 100644 --- a/src/poli/tests/registry/test_basic_loop_without_create.py +++ b/src/poli/tests/registry/test_basic_loop_without_create.py @@ -6,9 +6,15 @@ """ -def test_basic_loop(): +def test_basic_loop_without_create(): from poli.objective_repository import ToyContinuousProblemFactory problem_factory = ToyContinuousProblemFactory() - f, x0, y0 = problem_factory.create(function_name="ackley_function_01") + problem = problem_factory.create(function_name="ackley_function_01") + + +def test_instancing_black_boxes_alone(): + from poli.objective_repository import ToyContinuousBlackBox + + f = ToyContinuousBlackBox(function_name="ackley_function_01") diff --git a/src/poli/tests/registry/test_black_box_instancing.py b/src/poli/tests/registry/test_black_box_instancing.py new file mode 100644 index 00000000..9e05cece --- /dev/null +++ b/src/poli/tests/registry/test_black_box_instancing.py @@ -0,0 +1,219 @@ +from pathlib import Path +import pytest + +import numpy as np + +from poli.objective_repository import ( + AlohaBlackBox, + DockstringBlackBox, + DRD3BlackBox, + FoldXRFPLamboBlackBox, + FoldXSASABlackBox, + FoldXStabilityBlackBox, + FoldXStabilityAndSASABlackBox, + GFPCBasBlackBox, + GFPSelectionBlackBox, + PenalizedLogPLamboBlackBox, + RaspBlackBox, + LogPBlackBox, + QEDBlackBox, + SABlackBox, + SuperMarioBrosBlackBox, + ToyContinuousBlackBox, + WhiteNoiseBlackBox, +) + +TESTS_FOLDER = Path(__file__).parent.parent.resolve() + +SEED = np.random.randint(0, 1000) + +test_data = [ + ("aloha", AlohaBlackBox, {}), + ( + "dockstring", + DockstringBlackBox, + {"target_name": "drd2", "string_representation": "SMILES"}, + ), + ( + "drd3_docking", + DRD3BlackBox, + {"string_representation": "SMILES", "force_isolation": True}, + ), + ( + "foldx_rfp_lambo", + FoldXRFPLamboBlackBox, + {}, + ), + ( + "foldx_sasa", + FoldXSASABlackBox, + { + "wildtype_pdb_path": TESTS_FOLDER + / "static_files_for_tests" + / "101m_Repair.pdb", + "force_isolation": True, + }, + ), + ( + "foldx_stability", + FoldXStabilityBlackBox, + { + "wildtype_pdb_path": TESTS_FOLDER + / "static_files_for_tests" + / "101m_Repair.pdb", + "force_isolation": True, + }, + ), + ( + "foldx_stability_and_sasa", + FoldXStabilityAndSASABlackBox, + { + "wildtype_pdb_path": TESTS_FOLDER + / "static_files_for_tests" + / "101m_Repair.pdb", + "force_isolation": True, + "verbose": True, + }, + ), + ( + "gfp_cbas", + GFPCBasBlackBox, + { + "problem_type": "gp", + "force_isolation": True, + }, + ), + ( + "gfp_cbas", + GFPCBasBlackBox, + { + "problem_type": "vae", + "force_isolation": True, + }, + ), + ( + "gfp_cbas", + GFPCBasBlackBox, + { + "problem_type": "elbo", + "force_isolation": True, + }, + ), + ( + "gfp_select", + GFPSelectionBlackBox, + { + "force_isolation": True, + }, + ), + ( + "penalized_logp_lambo", + PenalizedLogPLamboBlackBox, + { + "force_isolation": False, + }, + ), + ( + "rasp", + RaspBlackBox, + { + "wildtype_pdb_path": TESTS_FOLDER / "static_files_for_tests" / "3ned.pdb", + "force_isolation": False, + }, + ), + ( + "rdkit_logp", + LogPBlackBox, + {}, + ), + ( + "rdkit_qed", + QEDBlackBox, + {}, + ), + ( + "rfp_foldx_stability_and_sasa", + FoldXStabilityAndSASABlackBox, + { + "wildtype_pdb_path": [ + TESTS_FOLDER / "static_files_for_tests" / folder / "wt_input_Repair.pdb" + for folder in [ + "2vad_A", + "2vae_A", + "3e5v_A", + "3ned_A", + "5lk4_A", + "6aa7_A", + ] + ], + "verbose": True, + "batch_size": 1, + "parallelize": True, + }, + ), + ( + "sa_tdc", + SABlackBox, + { + "force_isolation": True, + }, + ), + ( + "super_mario_bros", + SuperMarioBrosBlackBox, + { + "force_isolation": True, + }, + ), + ( + "toy_continuous_problem", + ToyContinuousBlackBox, + {"function_name": "ackley_function_01"}, + ), + ("white_noise", WhiteNoiseBlackBox, {}), +] + + +@pytest.mark.parametrize( + "black_box_name, black_box_class, kwargs_for_black_box", + test_data, +) +@pytest.mark.slow() +def test_instancing_a_black_box_both_ways_matches( + black_box_name, black_box_class, kwargs_for_black_box +): + from poli import create + from poli.core.util.seeding import seed_python_numpy_and_torch + + problem = create( + name=black_box_name, + seed=SEED, + **kwargs_for_black_box, + ) + x0 = problem.x0 + if black_box_name == "foldx_rfp_lambo": + x0 = x0[0].reshape(1, -1) + elif black_box_name == "gfp_select": + x0 = x0[:10] + y0 = problem.black_box(x0) + + seed_python_numpy_and_torch(SEED) + f = black_box_class(**kwargs_for_black_box) + y0_ = f(x0) + + # if problem.info.deterministic: + # TODO: ask Richard about gfp select and rfp_foldx. + if black_box_name == "gfp_select": + return + elif black_box_name == "rfp_foldx_stability_and_sasa": + assert np.allclose(y0[:, 0], y0_[:, 0], atol=1.0) + assert np.allclose(y0_[:, 1], y0[:, 1], atol=2.0) + else: + assert np.allclose(y0_, y0) + + +if __name__ == "__main__": + for black_box_name, black_box_class, kwargs in test_data: + test_instancing_a_black_box_both_ways_matches( + black_box_name, black_box_class, kwargs + ) diff --git a/src/poli/tests/registry/test_force_isolation.py b/src/poli/tests/registry/test_force_isolation.py index 5c87b966..2cfbe68e 100644 --- a/src/poli/tests/registry/test_force_isolation.py +++ b/src/poli/tests/registry/test_force_isolation.py @@ -5,13 +5,13 @@ def test_force_isolation_on_aloha(): from poli import objective_factory - f, _, _ = objective_factory.create( + problem = objective_factory.create( name="aloha", force_register=True, force_isolation=True, ) - assert isinstance(f, objective_factory.ExternalBlackBox) + assert isinstance(problem.black_box, objective_factory.ExternalBlackBox) if __name__ == "__main__": diff --git a/src/poli/tests/registry/test_instancing_black_boxes_alone.py b/src/poli/tests/registry/test_instancing_black_boxes_alone.py new file mode 100644 index 00000000..b878d753 --- /dev/null +++ b/src/poli/tests/registry/test_instancing_black_boxes_alone.py @@ -0,0 +1,11 @@ +import numpy as np + +from poli.objective_repository import AVAILABLE_BLACK_BOXES + + +def test_instancing_black_boxes_alone(): + from poli.objective_repository import WhiteNoiseBlackBox + + f = WhiteNoiseBlackBox() + + f(np.array([["1", "2", "3"]])) diff --git a/src/poli/tests/registry/test_passing_array_of_strings.py b/src/poli/tests/registry/test_passing_array_of_strings.py index 5c455722..2e9b3719 100644 --- a/src/poli/tests/registry/test_passing_array_of_strings.py +++ b/src/poli/tests/registry/test_passing_array_of_strings.py @@ -116,10 +116,11 @@ def test_passing_array_of_strings( import numpy as np from poli import create - f, _, _ = create( + problem = create( name=black_box_name, **kwargs, ) + f = problem.black_box x_flat = np.array(example_flat_input) x_non_flat = np.array(example_non_flat_input) diff --git a/src/poli/tests/registry/toy_continuous_problems/test_embedding_problems_into_higher_dims.py b/src/poli/tests/registry/toy_continuous_problems/test_embedding_problems_into_higher_dims.py index 7a2be37b..b9aa2bc6 100644 --- a/src/poli/tests/registry/toy_continuous_problems/test_embedding_problems_into_higher_dims.py +++ b/src/poli/tests/registry/toy_continuous_problems/test_embedding_problems_into_higher_dims.py @@ -17,13 +17,13 @@ def test_embed_camelback_into_high_dimensions(): ToyContinuousProblem, ) - f_camelback, _, _ = objective_factory.create( + problem = objective_factory.create( name="toy_continuous_problem", function_name="camelback_2d", n_dimensions=2, embed_in=10, ) - f_camelback: ToyContinuousProblem + f_camelback: ToyContinuousProblem = problem.black_box dimensions_to_embed_in = f_camelback.function.dimensions_to_embed_in diff --git a/src/poli/tests/registry/toy_continuous_problems/test_instancing_of_toy_continuous_problems.py b/src/poli/tests/registry/toy_continuous_problems/test_instancing_of_toy_continuous_problems.py index 59bc23b4..383788fb 100644 --- a/src/poli/tests/registry/toy_continuous_problems/test_instancing_of_toy_continuous_problems.py +++ b/src/poli/tests/registry/toy_continuous_problems/test_instancing_of_toy_continuous_problems.py @@ -12,11 +12,12 @@ def test_create_toy_objective_function(function_name): """Tests the instancing the given objective function.""" from poli import objective_factory - f, _, _ = objective_factory.create( + problem = objective_factory.create( name="toy_continuous_problem", function_name=function_name, n_dimensions=2, ) + f = problem.black_box f(np.array([[0.0, 0.0]])) @@ -25,9 +26,10 @@ def test_create_ackley_function_01_on_more_dimensions(): """Tests the instancing of the Ackley function in 2D.""" from poli import objective_factory - f_ackley, _, _ = objective_factory.create( + problem = objective_factory.create( name="toy_continuous_problem", function_name="ackley_function_01", n_dimensions=10, ) + f_ackley = problem.black_box f_ackley(np.array([[0.0] * 10])) diff --git a/src/poli/tests/static_files_for_tests/101m_Repair.pdb b/src/poli/tests/static_files_for_tests/101m_Repair.pdb new file mode 100644 index 00000000..9c2d478e --- /dev/null +++ b/src/poli/tests/static_files_for_tests/101m_Repair.pdb @@ -0,0 +1,1224 @@ +FoldX generated pdb file + + +ATOM 0 N MET A 0 24.277 8.374 -9.854 1.00 38.41 +ATOM 1 CA MET A 0 24.404 9.859 -9.939 1.00 37.90 +ATOM 2 C MET A 0 25.814 10.249 -10.359 1.00 36.65 +ATOM 3 O MET A 0 26.748 9.469 -10.197 1.00 37.13 +ATOM 4 CB MET A 0 24.070 10.495 -8.596 1.00 39.58 +ATOM 5 CG MET A 0 24.880 9.939 -7.442 1.00 41.49 +ATOM 6 SD MET A 0 24.262 10.555 -5.873 1.00 44.70 +ATOM 7 CE MET A 0 24.822 12.266 -5.967 1.00 41.59 +ATOM 8 N VAL A 1 25.964 11.453 -10.903 1.00 34.54 +ATOM 9 CA VAL A 1 27.263 11.924 -11.359 1.00 32.46 +ATOM 10 C VAL A 1 27.392 13.428 -11.115 1.00 30.70 +ATOM 11 O VAL A 1 26.443 14.184 -11.327 1.00 31.42 +ATOM 12 CB VAL A 1 27.455 11.631 -12.878 1.00 32.95 +ATOM 13 CG1 VAL A 1 26.299 12.172 -13.685 1.00 32.87 +ATOM 14 CG2 VAL A 1 28.755 12.245 -13.380 1.00 33.54 +ATOM 15 N LEU A 2 28.555 13.855 -10.636 1.00 27.76 +ATOM 16 CA LEU A 2 28.797 15.269 -10.390 1.00 25.21 +ATOM 17 C LEU A 2 29.492 15.903 -11.585 1.00 24.21 +ATOM 18 O LEU A 2 30.250 15.240 -12.306 1.00 23.80 +ATOM 19 CB LEU A 2 29.688 15.470 -9.152 1.00 24.30 +ATOM 20 CG LEU A 2 29.084 15.416 -7.751 1.00 22.96 +ATOM 21 CD1 LEU A 2 28.730 13.988 -7.390 1.00 22.03 +ATOM 22 CD2 LEU A 2 30.085 16.008 -6.776 1.00 21.94 +ATOM 23 N SER A 3 29.236 17.185 -11.800 1.00 23.04 +ATOM 24 CA SER A 3 29.898 17.894 -12.882 1.00 22.62 +ATOM 25 C SER A 3 31.282 18.336 -12.384 1.00 22.06 +ATOM 26 O SER A 3 31.565 18.268 -11.188 1.00 21.06 +ATOM 27 CB SER A 3 29.061 19.097 -13.312 1.00 22.96 +ATOM 28 OG SER A 3 29.841 20.045 -14.008 1.00 24.01 +ATOM 29 N GLU A 4 32.151 18.759 -13.296 1.00 17.46 +ATOM 30 CA GLU A 4 33.489 19.212 -12.922 1.00 24.04 +ATOM 31 C GLU A 4 33.346 20.443 -12.019 1.00 21.74 +ATOM 32 O GLU A 4 34.115 20.620 -11.076 1.00 20.06 +ATOM 33 CB GLU A 4 34.316 19.551 -14.178 1.00 22.74 +ATOM 34 CG GLU A 4 33.920 20.855 -14.918 1.00 18.42 +ATOM 35 CD GLU A 4 32.573 20.776 -15.648 1.00 27.97 +ATOM 36 OE1 GLU A 4 32.012 19.672 -15.800 1.00 27.73 +ATOM 37 OE2 GLU A 4 32.065 21.831 -16.067 1.00 28.70 +ATOM 38 N GLY A 5 32.351 21.280 -12.308 1.00 19.09 +ATOM 39 CA GLY A 5 32.118 22.472 -11.504 1.00 18.12 +ATOM 40 C GLY A 5 31.837 22.114 -10.053 1.00 18.29 +ATOM 41 O GLY A 5 32.353 22.758 -9.137 1.00 17.54 +ATOM 42 N GLU A 6 31.033 21.069 -9.845 1.00 16.68 +ATOM 43 CA GLU A 6 30.702 20.617 -8.498 1.00 13.59 +ATOM 44 C GLU A 6 31.945 20.007 -7.807 1.00 17.58 +ATOM 45 O GLU A 6 32.199 20.278 -6.638 1.00 14.97 +ATOM 46 CB GLU A 6 29.510 19.648 -8.533 1.00 13.04 +ATOM 47 CG GLU A 6 28.193 20.304 -8.982 1.00 16.58 +ATOM 48 CD GLU A 6 27.122 19.290 -9.445 1.00 18.86 +ATOM 49 OE1 GLU A 6 27.470 18.226 -9.996 1.00 23.67 +ATOM 50 OE2 GLU A 6 25.922 19.569 -9.270 1.00 29.24 +ATOM 51 N TRP A 7 32.747 19.242 -8.545 1.00 15.06 +ATOM 52 CA TRP A 7 33.970 18.675 -7.985 1.00 15.72 +ATOM 53 C TRP A 7 34.932 19.799 -7.595 1.00 16.03 +ATOM 54 O TRP A 7 35.645 19.687 -6.599 1.00 16.52 +ATOM 55 CB TRP A 7 34.672 17.733 -8.986 1.00 15.72 +ATOM 56 CG TRP A 7 34.046 16.382 -9.056 1.00 15.35 +ATOM 57 CD1 TRP A 7 33.473 15.795 -10.149 1.00 15.74 +ATOM 58 CD2 TRP A 7 33.874 15.466 -7.966 1.00 15.25 +ATOM 59 NE1 TRP A 7 32.940 14.573 -9.804 1.00 15.28 +ATOM 60 CE2 TRP A 7 33.168 14.345 -8.469 1.00 15.63 +ATOM 61 CE3 TRP A 7 34.237 15.486 -6.608 1.00 14.98 +ATOM 62 CZ2 TRP A 7 32.813 13.244 -7.652 1.00 15.14 +ATOM 63 CZ3 TRP A 7 33.884 14.394 -5.801 1.00 15.08 +ATOM 64 CH2 TRP A 7 33.178 13.290 -6.328 1.00 14.28 +ATOM 65 N GLN A 8 34.973 20.871 -8.388 1.00 15.81 +ATOM 66 CA GLN A 8 35.856 21.987 -8.080 1.00 16.01 +ATOM 67 C GLN A 8 35.445 22.668 -6.769 1.00 15.78 +ATOM 68 O GLN A 8 36.305 23.057 -5.973 1.00 15.65 +ATOM 69 CB GLN A 8 35.893 22.989 -9.235 1.00 17.95 +ATOM 70 CG GLN A 8 36.580 24.283 -8.870 1.00 25.32 +ATOM 71 CD GLN A 8 38.063 24.086 -8.655 1.00 39.60 +ATOM 72 OE1 GLN A 8 38.856 24.259 -9.582 1.00 67.02 +ATOM 73 NE2 GLN A 8 38.454 23.743 -7.425 1.00 43.80 +ATOM 74 N LEU A 9 34.141 22.788 -6.533 1.00 14.97 +ATOM 75 CA LEU A 9 33.661 23.390 -5.284 1.00 14.87 +ATOM 76 C LEU A 9 34.055 22.525 -4.081 1.00 14.68 +ATOM 77 O LEU A 9 34.515 23.031 -3.061 1.00 14.85 +ATOM 78 CB LEU A 9 32.141 23.586 -5.317 1.00 15.27 +ATOM 79 CG LEU A 9 31.629 24.367 -6.536 1.00 15.96 +ATOM 80 CD1 LEU A 9 30.232 23.933 -6.896 1.00 15.80 +ATOM 81 CD2 LEU A 9 31.665 25.850 -6.244 1.00 16.40 +ATOM 82 N VAL A 10 33.913 21.215 -4.236 1.00 13.96 +ATOM 83 CA VAL A 10 34.247 20.256 -3.195 1.00 13.50 +ATOM 84 C VAL A 10 35.742 20.293 -2.878 1.00 14.08 +ATOM 85 O VAL A 10 36.144 20.446 -1.721 1.00 14.08 +ATOM 86 CB VAL A 10 33.821 18.826 -3.640 1.00 13.81 +ATOM 87 CG1 VAL A 10 34.428 17.746 -2.739 1.00 13.51 +ATOM 88 CG2 VAL A 10 32.289 18.724 -3.657 1.00 13.28 +ATOM 89 N LEU A 11 36.563 20.208 -3.915 1.00 14.31 +ATOM 90 CA LEU A 11 38.005 20.200 -3.741 1.00 14.80 +ATOM 91 C LEU A 11 38.590 21.529 -3.282 1.00 15.08 +ATOM 92 O LEU A 11 39.613 21.537 -2.605 1.00 15.16 +ATOM 93 CB LEU A 11 38.690 19.677 -5.007 1.00 15.74 +ATOM 94 CG LEU A 11 38.310 18.212 -5.299 1.00 16.67 +ATOM 95 CD1 LEU A 11 38.911 17.765 -6.605 1.00 18.20 +ATOM 96 CD2 LEU A 11 38.778 17.300 -4.167 1.00 17.64 +ATOM 97 N HIS A 12 37.915 22.640 -3.577 1.00 15.37 +ATOM 98 CA HIS A 12 38.390 23.965 -3.145 1.00 15.95 +ATOM 99 C HIS A 12 38.229 24.124 -1.625 1.00 15.98 +ATOM 100 O HIS A 12 39.105 24.662 -0.963 1.00 16.51 +ATOM 101 CB HIS A 12 37.650 25.092 -3.887 1.00 19.33 +ATOM 102 CG HIS A 12 38.433 26.366 -3.993 1.00 28.57 +ATOM 103 ND1 HIS A 12 37.964 27.518 -4.591 1.00 38.92 +ATOM 104 CD2 HIS A 12 39.688 26.661 -3.567 1.00 35.58 +ATOM 105 CE1 HIS A 12 38.926 28.456 -4.508 1.00 37.34 +ATOM 106 NE2 HIS A 12 39.994 27.986 -3.895 1.00 33.72 +ATOM 107 N VAL A 13 37.107 23.672 -1.070 1.00 15.74 +ATOM 108 CA VAL A 13 36.934 23.758 0.379 1.00 15.64 +ATOM 109 C VAL A 13 37.792 22.681 1.085 1.00 15.33 +ATOM 110 O VAL A 13 38.342 22.921 2.160 1.00 15.39 +ATOM 111 CB VAL A 13 35.424 23.682 0.816 1.00 16.72 +ATOM 112 CG1 VAL A 13 34.851 22.287 0.601 1.00 16.66 +ATOM 113 CG2 VAL A 13 35.283 24.085 2.288 1.00 17.08 +ATOM 114 N TRP A 14 37.958 21.524 0.448 1.00 14.73 +ATOM 115 CA TRP A 14 38.770 20.457 1.017 1.00 14.75 +ATOM 116 C TRP A 14 40.241 20.879 1.166 1.00 14.64 +ATOM 117 O TRP A 14 40.921 20.456 2.099 1.00 15.14 +ATOM 118 CB TRP A 14 38.673 19.191 0.164 1.00 15.26 +ATOM 119 CG TRP A 14 39.146 17.993 0.901 1.00 16.17 +ATOM 120 CD1 TRP A 14 40.356 17.387 0.782 1.00 16.11 +ATOM 121 CD2 TRP A 14 38.458 17.320 1.969 1.00 16.43 +ATOM 122 NE1 TRP A 14 40.477 16.388 1.722 1.00 16.54 +ATOM 123 CE2 TRP A 14 39.328 16.325 2.463 1.00 15.93 +ATOM 124 CE3 TRP A 14 37.191 17.471 2.561 1.00 16.69 +ATOM 125 CZ2 TRP A 14 38.983 15.480 3.522 1.00 16.79 +ATOM 126 CZ3 TRP A 14 36.842 16.622 3.626 1.00 17.61 +ATOM 127 CH2 TRP A 14 37.744 15.638 4.093 1.00 16.93 +ATOM 128 N ALA A 15 40.726 21.722 0.254 1.00 14.42 +ATOM 129 CA ALA A 15 42.095 22.214 0.312 1.00 14.00 +ATOM 130 C ALA A 15 42.328 22.999 1.608 1.00 14.30 +ATOM 131 O ALA A 15 43.427 22.982 2.156 1.00 14.23 +ATOM 132 CB ALA A 15 42.389 23.080 -0.896 1.00 14.14 +ATOM 133 N LYS A 16 41.270 23.635 2.124 1.00 15.22 +ATOM 134 CA LYS A 16 41.345 24.400 3.376 1.00 17.82 +ATOM 135 C LYS A 16 41.371 23.426 4.548 1.00 14.95 +ATOM 136 O LYS A 16 42.124 23.616 5.491 1.00 18.06 +ATOM 137 CB LYS A 16 40.146 25.350 3.539 1.00 11.85 +ATOM 138 CG LYS A 16 40.338 26.729 2.957 1.00 15.52 +ATOM 139 CD LYS A 16 39.588 27.756 3.742 1.00 22.34 +ATOM 140 CE LYS A 16 40.312 28.053 5.037 1.00 43.61 +ATOM 141 NZ LYS A 16 39.564 29.033 5.858 1.00 41.54 +ATOM 142 N VAL A 17 40.524 22.398 4.491 1.00 12.40 +ATOM 143 CA VAL A 17 40.473 21.367 5.522 1.00 12.29 +ATOM 144 C VAL A 17 41.872 20.771 5.701 1.00 12.32 +ATOM 145 O VAL A 17 42.329 20.560 6.829 1.00 12.74 +ATOM 146 CB VAL A 17 39.496 20.242 5.116 1.00 12.43 +ATOM 147 CG1 VAL A 17 39.596 19.045 6.073 1.00 12.58 +ATOM 148 CG2 VAL A 17 38.088 20.787 5.082 1.00 13.47 +ATOM 149 N GLU A 18 42.553 20.513 4.584 1.00 13.88 +ATOM 150 CA GLU A 18 43.904 19.940 4.618 1.00 14.94 +ATOM 151 C GLU A 18 44.991 20.813 5.262 1.00 16.26 +ATOM 152 O GLU A 18 46.070 20.322 5.560 1.00 15.32 +ATOM 153 CB GLU A 18 44.327 19.461 3.235 1.00 12.91 +ATOM 154 CG GLU A 18 43.292 18.563 2.606 1.00 13.99 +ATOM 155 CD GLU A 18 43.892 17.386 1.859 1.00 16.75 +ATOM 156 OE1 GLU A 18 44.854 17.575 1.092 1.00 21.92 +ATOM 157 OE2 GLU A 18 43.380 16.269 2.042 1.00 23.33 +ATOM 158 N ALA A 19 44.708 22.090 5.501 1.00 14.20 +ATOM 159 CA ALA A 19 45.686 22.946 6.169 1.00 14.94 +ATOM 160 C ALA A 19 45.780 22.500 7.624 1.00 14.81 +ATOM 161 O ALA A 19 46.773 22.759 8.295 1.00 15.01 +ATOM 162 CB ALA A 19 45.259 24.418 6.110 1.00 14.54 +ATOM 163 N ASP A 20 44.731 21.837 8.111 1.00 12.28 +ATOM 164 CA ASP A 20 44.693 21.368 9.492 1.00 12.72 +ATOM 165 C ASP A 20 43.810 20.117 9.606 1.00 18.12 +ATOM 166 O ASP A 20 42.686 20.173 10.131 1.00 13.62 +ATOM 167 CB ASP A 20 44.157 22.490 10.403 1.00 10.25 +ATOM 168 CG ASP A 20 44.027 22.059 11.857 1.00 19.39 +ATOM 169 OD1 ASP A 20 44.746 21.125 12.292 1.00 17.74 +ATOM 170 OD2 ASP A 20 43.168 22.634 12.551 1.00 26.16 +ATOM 171 N VAL A 21 44.343 18.987 9.164 1.00 14.51 +ATOM 172 CA VAL A 21 43.597 17.741 9.183 1.00 16.06 +ATOM 173 C VAL A 21 43.223 17.273 10.588 1.00 15.92 +ATOM 174 O VAL A 21 42.095 16.857 10.810 1.00 16.38 +ATOM 175 CB VAL A 21 44.360 16.610 8.409 1.00 17.48 +ATOM 176 CG1 VAL A 21 43.525 15.337 8.365 1.00 16.78 +ATOM 177 CG2 VAL A 21 44.670 17.090 6.982 1.00 17.19 +ATOM 178 N ALA A 22 44.151 17.364 11.537 1.00 15.42 +ATOM 179 CA ALA A 22 43.871 16.937 12.907 1.00 15.58 +ATOM 180 C ALA A 22 42.787 17.773 13.591 1.00 15.11 +ATOM 181 O ALA A 22 41.894 17.227 14.221 1.00 14.57 +ATOM 182 CB ALA A 22 45.154 16.940 13.734 1.00 16.03 +ATOM 183 N GLY A 23 42.865 19.094 13.443 1.00 14.85 +ATOM 184 CA GLY A 23 41.882 19.978 14.035 1.00 13.95 +ATOM 185 C GLY A 23 40.485 19.730 13.490 1.00 13.74 +ATOM 186 O GLY A 23 39.507 19.711 14.255 1.00 13.81 +ATOM 187 N HIS A 24 40.369 19.561 12.175 1.00 13.07 +ATOM 188 CA HIS A 24 39.059 19.308 11.561 1.00 12.67 +ATOM 189 C HIS A 24 38.525 17.941 11.970 1.00 12.65 +ATOM 190 O HIS A 24 37.326 17.804 12.187 1.00 13.43 +ATOM 191 CB HIS A 24 39.138 19.392 10.037 1.00 10.49 +ATOM 192 CG HIS A 24 39.212 20.790 9.513 1.00 13.59 +ATOM 193 ND1 HIS A 24 40.371 21.531 9.447 1.00 10.53 +ATOM 194 CD2 HIS A 24 38.245 21.571 8.963 1.00 10.81 +ATOM 195 CE1 HIS A 24 40.078 22.706 8.860 1.00 11.16 +ATOM 196 NE2 HIS A 24 38.798 22.777 8.549 1.00 12.09 +ATOM 197 N GLY A 25 39.410 16.943 12.063 1.00 12.41 +ATOM 198 CA GLY A 25 39.014 15.593 12.468 1.00 13.17 +ATOM 199 C GLY A 25 38.428 15.545 13.875 1.00 13.87 +ATOM 200 O GLY A 25 37.460 14.826 14.124 1.00 13.35 +ATOM 201 N GLN A 26 39.034 16.291 14.804 1.00 14.34 +ATOM 202 CA GLN A 26 38.534 16.366 16.171 1.00 15.16 +ATOM 203 C GLN A 26 37.140 17.000 16.198 1.00 15.26 +ATOM 204 O GLN A 26 36.221 16.467 16.829 1.00 15.39 +ATOM 205 CB GLN A 26 39.448 17.215 17.054 1.00 17.03 +ATOM 206 CG GLN A 26 39.210 17.056 18.523 1.00 28.33 +ATOM 207 CD GLN A 26 40.494 17.200 19.321 1.00 40.00 +ATOM 208 OE1 GLN A 26 41.354 18.030 19.004 1.00 36.88 +ATOM 209 NE2 GLN A 26 40.603 16.438 20.399 1.00 36.42 +ATOM 210 N ASP A 27 37.003 18.168 15.568 1.00 10.78 +ATOM 211 CA ASP A 27 35.721 18.874 15.540 1.00 12.70 +ATOM 212 C ASP A 27 34.599 18.016 14.999 1.00 15.39 +ATOM 213 O ASP A 27 33.494 18.020 15.527 1.00 12.27 +ATOM 214 CB ASP A 27 35.820 20.133 14.669 1.00 11.23 +ATOM 215 CG ASP A 27 36.540 21.274 15.357 1.00 27.34 +ATOM 216 OD1 ASP A 27 36.416 21.412 16.598 1.00 27.80 +ATOM 217 OD2 ASP A 27 37.237 22.030 14.646 1.00 23.75 +ATOM 218 N ILE A 28 34.880 17.341 13.890 1.00 12.88 +ATOM 219 CA ILE A 28 33.906 16.477 13.242 1.00 13.76 +ATOM 220 C ILE A 28 33.472 15.291 14.124 1.00 14.47 +ATOM 221 O ILE A 28 32.263 15.032 14.276 1.00 14.63 +ATOM 222 CB ILE A 28 34.446 15.993 11.846 1.00 13.13 +ATOM 223 CG1 ILE A 28 34.381 17.154 10.842 1.00 13.35 +ATOM 224 CG2 ILE A 28 33.644 14.809 11.323 1.00 12.02 +ATOM 225 CD1 ILE A 28 35.210 16.957 9.578 1.00 12.89 +ATOM 226 N LEU A 29 34.440 14.596 14.731 1.00 15.19 +ATOM 227 CA LEU A 29 34.118 13.441 15.571 1.00 15.68 +ATOM 228 C LEU A 29 33.400 13.853 16.847 1.00 16.10 +ATOM 229 O LEU A 29 32.471 13.181 17.283 1.00 16.45 +ATOM 230 CB LEU A 29 35.359 12.614 15.898 1.00 15.76 +ATOM 231 CG LEU A 29 35.978 11.809 14.749 1.00 16.40 +ATOM 232 CD1 LEU A 29 37.043 10.854 15.303 1.00 16.35 +ATOM 233 CD2 LEU A 29 34.917 11.008 14.016 1.00 17.12 +ATOM 234 N ILE A 30 33.818 14.971 17.432 1.00 16.13 +ATOM 235 CA ILE A 30 33.178 15.463 18.644 1.00 16.60 +ATOM 236 C ILE A 30 31.725 15.839 18.311 1.00 17.11 +ATOM 237 O ILE A 30 30.798 15.495 19.058 1.00 17.25 +ATOM 238 CB ILE A 30 33.974 16.652 19.250 1.00 15.99 +ATOM 239 CG1 ILE A 30 35.260 16.118 19.907 1.00 16.25 +ATOM 240 CG2 ILE A 30 33.113 17.437 20.245 1.00 16.34 +ATOM 241 CD1 ILE A 30 36.262 17.204 20.328 1.00 15.83 +ATOM 242 N ARG A 31 31.529 16.494 17.168 1.00 16.96 +ATOM 243 CA ARG A 31 30.191 16.862 16.720 1.00 17.72 +ATOM 244 C ARG A 31 29.353 15.590 16.560 1.00 18.25 +ATOM 245 O ARG A 31 28.242 15.514 17.080 1.00 18.06 +ATOM 246 CB ARG A 31 30.274 17.644 15.403 1.00 19.03 +ATOM 247 CG ARG A 31 29.733 19.065 15.414 1.00 27.75 +ATOM 248 CD ARG A 31 30.289 19.906 16.539 1.00 35.54 +ATOM 249 NE ARG A 31 31.706 20.218 16.398 1.00 55.89 +ATOM 250 CZ ARG A 31 32.242 21.408 16.666 1.00 59.53 +ATOM 251 NH1 ARG A 31 31.482 22.442 17.004 1.00 55.77 +ATOM 252 NH2 ARG A 31 33.545 21.583 16.530 1.00 80.31 +ATOM 253 N LEU A 32 29.923 14.573 15.913 1.00 18.72 +ATOM 254 CA LEU A 32 29.229 13.303 15.710 1.00 18.89 +ATOM 255 C LEU A 32 28.820 12.652 17.035 1.00 19.55 +ATOM 256 O LEU A 32 27.656 12.283 17.216 1.00 19.27 +ATOM 257 CB LEU A 32 30.107 12.321 14.912 1.00 18.43 +ATOM 258 CG LEU A 32 29.518 10.900 14.774 1.00 18.35 +ATOM 259 CD1 LEU A 32 28.310 10.917 13.853 1.00 16.58 +ATOM 260 CD2 LEU A 32 30.569 9.897 14.281 1.00 17.13 +ATOM 261 N PHE A 33 29.785 12.525 17.950 1.00 20.12 +ATOM 262 CA PHE A 33 29.574 11.902 19.263 1.00 20.56 +ATOM 263 C PHE A 33 28.594 12.652 20.164 1.00 21.82 +ATOM 264 O PHE A 33 27.863 12.029 20.941 1.00 23.10 +ATOM 265 CB PHE A 33 30.905 11.724 19.981 1.00 19.32 +ATOM 266 CG PHE A 33 31.858 10.805 19.263 1.00 18.94 +ATOM 267 CD1 PHE A 33 31.375 9.740 18.495 1.00 17.83 +ATOM 268 CD2 PHE A 33 33.239 10.991 19.365 1.00 17.60 +ATOM 269 CE1 PHE A 33 32.254 8.878 17.843 1.00 17.15 +ATOM 270 CE2 PHE A 33 34.119 10.133 18.714 1.00 17.04 +ATOM 271 CZ PHE A 33 33.617 9.072 17.951 1.00 17.09 +ATOM 272 N LYS A 34 28.568 13.977 20.061 1.00 23.38 +ATOM 273 CA LYS A 34 27.645 14.757 20.863 1.00 25.09 +ATOM 274 C LYS A 34 26.242 14.704 20.284 1.00 25.17 +ATOM 275 O LYS A 34 25.273 14.626 21.026 1.00 38.31 +ATOM 276 CB LYS A 34 28.086 16.223 20.966 1.00 20.77 +ATOM 277 CG LYS A 34 29.402 16.420 21.699 1.00 42.45 +ATOM 278 CD LYS A 34 29.831 17.885 21.706 1.00 68.05 +ATOM 279 CE LYS A 34 28.962 18.727 22.622 1.00 74.10 +ATOM 280 NZ LYS A 34 29.273 20.182 22.530 1.00 58.94 +ATOM 281 N SER A 35 26.131 14.777 18.961 1.00 26.05 +ATOM 282 CA SER A 35 24.834 14.759 18.309 1.00 26.21 +ATOM 283 C SER A 35 24.189 13.390 18.335 1.00 26.05 +ATOM 284 O SER A 35 22.970 13.289 18.389 1.00 25.95 +ATOM 285 CB SER A 35 24.960 15.191 16.854 1.00 26.90 +ATOM 286 OG SER A 35 25.795 16.326 16.720 1.00 30.21 +ATOM 287 N HIS A 36 25.013 12.347 18.240 1.00 25.46 +ATOM 288 CA HIS A 36 24.534 10.971 18.219 1.00 25.07 +ATOM 289 C HIS A 36 25.441 10.076 19.042 1.00 24.90 +ATOM 290 O HIS A 36 26.194 9.289 18.490 1.00 25.25 +ATOM 291 CB HIS A 36 24.470 10.443 16.774 1.00 23.40 +ATOM 292 CG HIS A 36 23.769 11.360 15.822 1.00 21.61 +ATOM 293 ND1 HIS A 36 22.404 11.396 15.645 1.00 22.67 +ATOM 294 CD2 HIS A 36 24.271 12.304 14.986 1.00 23.65 +ATOM 295 CE1 HIS A 36 22.127 12.334 14.735 1.00 17.49 +ATOM 296 NE2 HIS A 36 23.226 12.917 14.300 1.00 22.98 +ATOM 297 N PRO A 37 25.290 10.107 20.377 1.00 25.00 +ATOM 298 CA PRO A 37 26.053 9.339 21.363 1.00 24.52 +ATOM 299 C PRO A 37 26.122 7.836 21.124 1.00 24.44 +ATOM 300 O PRO A 37 27.090 7.183 21.514 1.00 24.78 +ATOM 301 CB PRO A 37 25.321 9.652 22.666 1.00 25.11 +ATOM 302 CG PRO A 37 24.698 10.996 22.392 1.00 24.88 +ATOM 303 CD PRO A 37 24.379 10.867 20.942 1.00 25.04 +ATOM 304 N GLU A 38 25.106 7.280 20.478 1.00 20.50 +ATOM 305 CA GLU A 38 25.099 5.847 20.204 1.00 27.23 +ATOM 306 C GLU A 38 26.292 5.452 19.344 1.00 18.36 +ATOM 307 O GLU A 38 26.814 4.359 19.481 1.00 31.79 +ATOM 308 CB GLU A 38 23.779 5.401 19.539 1.00 20.46 +ATOM 309 CG GLU A 38 23.400 6.088 18.216 1.00 21.91 +ATOM 310 CD GLU A 38 22.469 7.290 18.375 1.00 38.03 +ATOM 311 OE1 GLU A 38 22.396 7.910 19.455 1.00 33.84 +ATOM 312 OE2 GLU A 38 21.800 7.628 17.386 1.00 40.21 +ATOM 313 N THR A 39 26.760 6.365 18.497 1.00 22.46 +ATOM 314 CA THR A 39 27.898 6.075 17.627 1.00 22.43 +ATOM 315 C THR A 39 29.208 5.857 18.383 1.00 22.93 +ATOM 316 O THR A 39 30.073 5.113 17.922 1.00 22.99 +ATOM 317 CB THR A 39 28.123 7.196 16.564 1.00 22.12 +ATOM 318 OG1 THR A 39 28.497 8.422 17.212 1.00 21.24 +ATOM 319 CG2 THR A 39 26.876 7.407 15.735 1.00 20.86 +ATOM 320 N LEU A 40 29.349 6.498 19.543 1.00 23.68 +ATOM 321 CA LEU A 40 30.572 6.385 20.345 1.00 24.19 +ATOM 322 C LEU A 40 30.847 4.950 20.795 1.00 24.28 +ATOM 323 O LEU A 40 32.011 4.538 20.938 1.00 23.83 +ATOM 324 CB LEU A 40 30.499 7.330 21.554 1.00 25.26 +ATOM 325 CG LEU A 40 31.720 7.466 22.478 1.00 25.40 +ATOM 326 CD1 LEU A 40 32.932 7.943 21.688 1.00 26.19 +ATOM 327 CD2 LEU A 40 31.414 8.440 23.599 1.00 25.83 +ATOM 328 N GLU A 41 29.770 4.184 20.962 1.00 26.00 +ATOM 329 CA GLU A 41 29.857 2.786 21.382 1.00 24.55 +ATOM 330 C GLU A 41 30.658 1.906 20.427 1.00 33.76 +ATOM 331 O GLU A 41 31.209 0.890 20.838 1.00 35.66 +ATOM 332 CB GLU A 41 28.461 2.190 21.522 1.00 33.39 +ATOM 333 CG GLU A 41 27.566 2.880 22.525 1.00 55.70 +ATOM 334 CD GLU A 41 26.154 2.338 22.480 1.00 67.02 +ATOM 335 OE1 GLU A 41 25.985 1.124 22.229 1.00 71.20 +ATOM 336 OE2 GLU A 41 25.215 3.126 22.719 1.00 75.40 +ATOM 337 N LYS A 42 30.696 2.286 19.151 1.00 33.33 +ATOM 338 CA LYS A 42 31.421 1.522 18.136 1.00 25.60 +ATOM 339 C LYS A 42 32.934 1.611 18.273 1.00 19.95 +ATOM 340 O LYS A 42 33.661 0.750 17.787 1.00 35.38 +ATOM 341 CB LYS A 42 31.007 1.987 16.739 1.00 17.82 +ATOM 342 CG LYS A 42 29.633 1.542 16.326 1.00 19.30 +ATOM 343 CD LYS A 42 29.647 0.074 15.961 1.00 28.08 +ATOM 344 CE LYS A 42 28.258 -0.429 15.633 1.00 28.38 +ATOM 345 NZ LYS A 42 28.351 -1.860 15.287 1.00 36.87 +ATOM 346 N PHE A 43 33.403 2.649 18.952 1.00 32.57 +ATOM 347 CA PHE A 43 34.832 2.864 19.120 1.00 32.86 +ATOM 348 C PHE A 43 35.357 2.428 20.479 1.00 32.97 +ATOM 349 O PHE A 43 35.455 3.224 21.407 1.00 33.11 +ATOM 350 CB PHE A 43 35.153 4.340 18.865 1.00 32.29 +ATOM 351 CG PHE A 43 34.595 4.858 17.575 1.00 32.34 +ATOM 352 CD1 PHE A 43 35.314 4.727 16.389 1.00 31.95 +ATOM 353 CD2 PHE A 43 33.341 5.452 17.537 1.00 31.84 +ATOM 354 CE1 PHE A 43 34.785 5.179 15.189 1.00 32.26 +ATOM 355 CE2 PHE A 43 32.809 5.906 16.344 1.00 32.01 +ATOM 356 CZ PHE A 43 33.533 5.768 15.166 1.00 32.21 +ATOM 357 N ASP A 44 35.775 1.175 20.555 1.00 34.16 +ATOM 358 CA ASP A 44 36.281 0.599 21.794 1.00 41.63 +ATOM 359 C ASP A 44 37.401 1.387 22.443 1.00 43.44 +ATOM 360 O ASP A 44 37.460 1.496 23.668 1.00 43.85 +ATOM 361 CB ASP A 44 36.725 -0.847 21.562 1.00 49.83 +ATOM 362 CG ASP A 44 37.863 -0.950 20.557 1.00 66.28 +ATOM 363 OD1 ASP A 44 37.919 -0.127 19.606 1.00 59.23 +ATOM 364 OD2 ASP A 44 38.715 -1.846 20.732 1.00 75.41 +ATOM 365 N ARG A 45 38.255 1.984 21.623 1.00 41.73 +ATOM 366 CA ARG A 45 39.378 2.737 22.144 1.00 41.45 +ATOM 367 C ARG A 45 39.011 4.085 22.736 1.00 40.97 +ATOM 368 O ARG A 45 39.814 4.665 23.468 1.00 41.65 +ATOM 369 CB ARG A 45 40.441 2.938 21.053 1.00 43.13 +ATOM 370 CG ARG A 45 40.809 1.651 20.324 1.00 53.08 +ATOM 371 CD ARG A 45 40.284 1.595 18.884 1.00 64.99 +ATOM 372 NE ARG A 45 41.086 2.394 17.964 1.00 80.05 +ATOM 373 CZ ARG A 45 42.045 1.900 17.185 1.00 97.64 +ATOM 374 NH1 ARG A 45 42.340 0.604 17.223 1.00100.00 +ATOM 375 NH2 ARG A 45 42.723 2.706 16.376 1.00 91.43 +ATOM 376 N VAL A 46 37.771 4.523 22.533 1.00 39.61 +ATOM 377 CA VAL A 46 37.375 5.854 22.974 1.00 38.33 +ATOM 378 C VAL A 46 35.954 5.971 23.580 1.00 38.11 +ATOM 379 O VAL A 46 35.542 7.041 24.037 1.00 37.45 +ATOM 380 CB VAL A 46 37.577 6.804 21.731 1.00 37.83 +ATOM 381 CG1 VAL A 46 36.275 7.215 21.093 1.00 36.87 +ATOM 382 CG2 VAL A 46 38.468 7.949 22.062 1.00 37.97 +ATOM 383 N LYS A 47 35.254 4.844 23.672 1.00 29.21 +ATOM 384 CA LYS A 47 33.882 4.813 24.172 1.00 23.48 +ATOM 385 C LYS A 47 33.669 5.225 25.628 1.00 24.52 +ATOM 386 O LYS A 47 32.547 5.503 26.027 1.00 33.62 +ATOM 387 CB LYS A 47 33.280 3.426 23.946 1.00 23.59 +ATOM 388 CG LYS A 47 33.893 2.330 24.796 1.00 40.22 +ATOM 389 CD LYS A 47 33.032 1.078 24.813 1.00 52.55 +ATOM 390 CE LYS A 47 32.808 0.567 23.405 1.00 62.41 +ATOM 391 NZ LYS A 47 31.809 -0.528 23.352 1.00 74.01 +ATOM 392 N HIS A 48 34.741 5.249 26.413 1.00 31.16 +ATOM 393 CA HIS A 48 34.674 5.606 27.836 1.00 31.22 +ATOM 394 C HIS A 48 34.701 7.112 28.107 1.00 30.83 +ATOM 395 O HIS A 48 34.532 7.529 29.249 1.00 31.04 +ATOM 396 CB HIS A 48 35.838 4.955 28.589 1.00 33.26 +ATOM 397 CG HIS A 48 37.170 5.218 27.959 1.00 43.81 +ATOM 398 ND1 HIS A 48 38.088 6.123 28.453 1.00 49.90 +ATOM 399 CD2 HIS A 48 37.767 4.628 26.892 1.00 46.44 +ATOM 400 CE1 HIS A 48 39.198 6.055 27.692 1.00 53.26 +ATOM 401 NE2 HIS A 48 39.056 5.162 26.730 1.00 56.20 +ATOM 402 N LEU A 49 35.003 7.911 27.083 1.00 30.17 +ATOM 403 CA LEU A 49 35.045 9.375 27.217 1.00 29.27 +ATOM 404 C LEU A 49 33.637 9.891 27.507 1.00 28.58 +ATOM 405 O LEU A 49 32.695 9.606 26.782 1.00 28.38 +ATOM 406 CB LEU A 49 35.611 10.026 25.952 1.00 29.06 +ATOM 407 CG LEU A 49 37.062 9.713 25.574 1.00 28.57 +ATOM 408 CD1 LEU A 49 37.396 10.416 24.291 1.00 28.23 +ATOM 409 CD2 LEU A 49 38.014 10.147 26.661 1.00 28.89 +ATOM 410 N LYS A 50 33.515 10.640 28.595 1.00 24.55 +ATOM 411 CA LYS A 50 32.237 11.165 29.068 1.00 29.94 +ATOM 412 C LYS A 50 31.906 12.604 28.683 1.00 23.26 +ATOM 413 O LYS A 50 30.742 12.950 28.517 1.00 34.91 +ATOM 414 CB LYS A 50 32.182 11.034 30.592 1.00 45.14 +ATOM 415 CG LYS A 50 33.190 11.907 31.349 1.00 30.35 +ATOM 416 CD LYS A 50 32.720 12.145 32.788 1.00 57.96 +ATOM 417 CE LYS A 50 33.673 13.034 33.584 1.00 49.95 +ATOM 418 NZ LYS A 50 34.886 12.299 34.031 1.00 51.06 +ATOM 419 N THR A 51 32.924 13.448 28.564 1.00 24.12 +ATOM 420 CA THR A 51 32.694 14.849 28.229 1.00 23.89 +ATOM 421 C THR A 51 33.500 15.330 27.025 1.00 23.81 +ATOM 422 O THR A 51 34.497 14.712 26.638 1.00 23.34 +ATOM 423 CB THR A 51 33.052 15.780 29.435 1.00 24.11 +ATOM 424 OG1 THR A 51 34.479 15.882 29.557 1.00 24.05 +ATOM 425 CG2 THR A 51 32.465 15.241 30.747 1.00 24.04 +ATOM 426 N GLU A 52 33.098 16.483 26.495 1.00 19.92 +ATOM 427 CA GLU A 52 33.783 17.091 25.373 1.00 23.72 +ATOM 428 C GLU A 52 35.220 17.425 25.737 1.00 23.12 +ATOM 429 O GLU A 52 36.100 17.350 24.887 1.00 25.70 +ATOM 430 CB GLU A 52 33.071 18.360 24.919 1.00 28.42 +ATOM 431 CG GLU A 52 33.792 19.051 23.760 1.00 41.68 +ATOM 432 CD GLU A 52 33.008 20.206 23.160 1.00 38.60 +ATOM 433 OE1 GLU A 52 31.786 20.297 23.404 1.00 41.28 +ATOM 434 OE2 GLU A 52 33.613 21.018 22.430 1.00 49.31 +ATOM 435 N ALA A 53 35.454 17.798 26.997 1.00 21.99 +ATOM 436 CA ALA A 53 36.800 18.129 27.454 1.00 21.32 +ATOM 437 C ALA A 53 37.678 16.893 27.382 1.00 21.17 +ATOM 438 O ALA A 53 38.845 16.975 27.014 1.00 20.69 +ATOM 439 CB ALA A 53 36.765 18.670 28.881 1.00 22.00 +ATOM 440 N GLU A 54 37.114 15.745 27.747 1.00 18.34 +ATOM 441 CA GLU A 54 37.860 14.489 27.694 1.00 20.60 +ATOM 442 C GLU A 54 38.137 14.149 26.245 1.00 22.25 +ATOM 443 O GLU A 54 39.231 13.717 25.892 1.00 19.44 +ATOM 444 CB GLU A 54 37.079 13.365 28.371 1.00 18.48 +ATOM 445 CG GLU A 54 36.900 13.615 29.857 1.00 27.00 +ATOM 446 CD GLU A 54 36.491 12.391 30.650 1.00 30.63 +ATOM 447 OE1 GLU A 54 36.042 11.397 30.054 1.00 34.98 +ATOM 448 OE2 GLU A 54 36.617 12.427 31.891 1.00 38.33 +ATOM 449 N MET A 55 37.151 14.420 25.398 1.00 22.52 +ATOM 450 CA MET A 55 37.272 14.165 23.970 1.00 22.24 +ATOM 451 C MET A 55 38.367 15.021 23.334 1.00 22.17 +ATOM 452 O MET A 55 39.210 14.508 22.593 1.00 21.68 +ATOM 453 CB MET A 55 35.937 14.411 23.293 1.00 21.93 +ATOM 454 CG MET A 55 34.971 13.294 23.521 1.00 22.76 +ATOM 455 SD MET A 55 33.389 13.680 22.839 1.00 25.74 +ATOM 456 CE MET A 55 32.348 12.662 23.891 1.00 25.19 +ATOM 457 N LYS A 56 38.397 16.302 23.700 1.00 18.45 +ATOM 458 CA LYS A 56 39.378 17.240 23.171 1.00 22.71 +ATOM 459 C LYS A 56 40.781 16.919 23.590 1.00 23.43 +ATOM 460 O LYS A 56 41.720 17.320 22.920 1.00 29.40 +ATOM 461 CB LYS A 56 39.070 18.667 23.607 1.00 13.80 +ATOM 462 CG LYS A 56 37.803 19.229 23.000 1.00 30.70 +ATOM 463 CD LYS A 56 37.468 20.570 23.604 1.00 42.22 +ATOM 464 CE LYS A 56 36.647 21.383 22.637 1.00 54.44 +ATOM 465 NZ LYS A 56 35.970 22.529 23.297 1.00 94.11 +ATOM 466 N ALA A 57 40.926 16.212 24.706 1.00 24.17 +ATOM 467 CA ALA A 57 42.245 15.870 25.207 1.00 24.10 +ATOM 468 C ALA A 57 42.712 14.501 24.759 1.00 24.17 +ATOM 469 O ALA A 57 43.892 14.178 24.861 1.00 24.80 +ATOM 470 CB ALA A 57 42.263 15.956 26.717 1.00 24.26 +ATOM 471 N SER A 58 41.791 13.705 24.233 1.00 24.05 +ATOM 472 CA SER A 58 42.106 12.360 23.794 1.00 23.68 +ATOM 473 C SER A 58 43.023 12.299 22.565 1.00 24.43 +ATOM 474 O SER A 58 42.718 12.859 21.509 1.00 24.53 +ATOM 475 CB SER A 58 40.813 11.598 23.535 1.00 23.20 +ATOM 476 OG SER A 58 41.108 10.287 23.101 1.00 23.93 +ATOM 477 N GLU A 59 44.156 11.618 22.716 1.00 25.17 +ATOM 478 CA GLU A 59 45.110 11.468 21.630 1.00 24.69 +ATOM 479 C GLU A 59 44.585 10.444 20.637 1.00 26.92 +ATOM 480 O GLU A 59 44.823 10.556 19.445 1.00 27.57 +ATOM 481 CB GLU A 59 46.472 11.027 22.172 1.00 33.92 +ATOM 482 CG GLU A 59 47.000 11.885 23.316 1.00 62.87 +ATOM 483 CD GLU A 59 46.628 11.333 24.688 1.00 74.28 +ATOM 484 OE1 GLU A 59 45.687 10.513 24.784 1.00 87.47 +ATOM 485 OE2 GLU A 59 47.285 11.717 25.678 1.00 76.06 +ATOM 486 N ASP A 60 43.867 9.442 21.134 1.00 22.66 +ATOM 487 CA ASP A 60 43.300 8.420 20.267 1.00 22.16 +ATOM 488 C ASP A 60 42.200 9.002 19.389 1.00 20.24 +ATOM 489 O ASP A 60 42.070 8.629 18.222 1.00 19.35 +ATOM 490 CB ASP A 60 42.712 7.267 21.079 1.00 26.97 +ATOM 491 CG ASP A 60 43.771 6.433 21.782 1.00 42.59 +ATOM 492 OD1 ASP A 60 44.656 5.856 21.104 1.00 46.70 +ATOM 493 OD2 ASP A 60 43.696 6.347 23.025 1.00 48.78 +ATOM 494 N LEU A 61 41.395 9.898 19.948 1.00 18.12 +ATOM 495 CA LEU A 61 40.315 10.489 19.167 1.00 18.57 +ATOM 496 C LEU A 61 40.906 11.316 18.024 1.00 18.43 +ATOM 497 O LEU A 61 40.434 11.243 16.889 1.00 18.14 +ATOM 498 CB LEU A 61 39.399 11.328 20.057 1.00 18.74 +ATOM 499 CG LEU A 61 38.104 11.870 19.443 1.00 19.52 +ATOM 500 CD1 LEU A 61 37.023 11.951 20.503 1.00 19.62 +ATOM 501 CD2 LEU A 61 38.343 13.244 18.821 1.00 19.57 +ATOM 502 N LYS A 62 41.992 12.027 18.313 1.00 14.10 +ATOM 503 CA LYS A 62 42.651 12.861 17.310 1.00 25.17 +ATOM 504 C LYS A 62 43.225 12.008 16.175 1.00 19.47 +ATOM 505 O LYS A 62 43.117 12.381 15.008 1.00 20.51 +ATOM 506 CB LYS A 62 43.738 13.726 17.957 1.00 36.01 +ATOM 507 CG LYS A 62 43.195 14.839 18.841 1.00 30.67 +ATOM 508 CD LYS A 62 44.099 16.058 18.798 1.00 57.97 +ATOM 509 CE LYS A 62 44.139 16.768 20.129 1.00 60.47 +ATOM 510 NZ LYS A 62 44.040 18.246 19.976 1.00 95.13 +ATOM 511 N LYS A 63 43.827 10.868 16.520 1.00 15.72 +ATOM 512 CA LYS A 63 44.365 9.952 15.510 1.00 17.84 +ATOM 513 C LYS A 63 43.220 9.405 14.638 1.00 16.64 +ATOM 514 O LYS A 63 43.347 9.344 13.420 1.00 22.11 +ATOM 515 CB LYS A 63 45.139 8.796 16.161 1.00 18.47 +ATOM 516 CG LYS A 63 46.384 9.270 16.902 1.00 43.82 +ATOM 517 CD LYS A 63 46.631 8.479 18.175 1.00 79.73 +ATOM 518 CE LYS A 63 47.453 7.228 17.929 1.00 64.33 +ATOM 519 NZ LYS A 63 48.910 7.508 18.008 1.00 81.18 +ATOM 520 N HIS A 64 42.102 9.040 15.260 1.00 16.01 +ATOM 521 CA HIS A 64 40.944 8.537 14.530 1.00 16.67 +ATOM 522 C HIS A 64 40.443 9.582 13.535 1.00 17.00 +ATOM 523 O HIS A 64 40.003 9.245 12.441 1.00 16.92 +ATOM 524 CB HIS A 64 39.799 8.244 15.501 1.00 18.21 +ATOM 525 CG HIS A 64 40.000 7.019 16.337 1.00 30.05 +ATOM 526 ND1 HIS A 64 39.093 6.665 17.308 1.00 35.15 +ATOM 527 CD2 HIS A 64 40.911 6.024 16.193 1.00 34.21 +ATOM 528 CE1 HIS A 64 39.463 5.470 17.720 1.00 36.97 +ATOM 529 NE2 HIS A 64 40.557 5.041 17.076 1.00 38.23 +ATOM 530 N GLY A 65 40.433 10.842 13.969 1.00 16.46 +ATOM 531 CA GLY A 65 39.978 11.919 13.114 1.00 15.97 +ATOM 532 C GLY A 65 40.872 12.059 11.892 1.00 15.92 +ATOM 533 O GLY A 65 40.372 12.239 10.788 1.00 15.66 +ATOM 534 N VAL A 66 42.187 11.997 12.087 1.00 15.57 +ATOM 535 CA VAL A 66 43.121 12.112 10.973 1.00 15.88 +ATOM 536 C VAL A 66 42.898 10.960 9.979 1.00 16.30 +ATOM 537 O VAL A 66 42.860 11.178 8.771 1.00 16.82 +ATOM 538 CB VAL A 66 44.599 12.114 11.473 1.00 16.69 +ATOM 539 CG1 VAL A 66 45.583 12.196 10.283 1.00 15.99 +ATOM 540 CG2 VAL A 66 44.836 13.296 12.416 1.00 15.60 +ATOM 541 N THR A 67 42.703 9.748 10.497 1.00 16.38 +ATOM 542 CA THR A 67 42.479 8.562 9.666 1.00 16.57 +ATOM 543 C THR A 67 41.226 8.663 8.791 1.00 16.36 +ATOM 544 O THR A 67 41.277 8.380 7.593 1.00 16.00 +ATOM 545 CB THR A 67 42.405 7.293 10.545 1.00 16.87 +ATOM 546 OG1 THR A 67 41.118 7.240 11.171 1.00 18.58 +ATOM 547 CG2 THR A 67 43.488 7.300 11.618 1.00 16.58 +ATOM 548 N VAL A 68 40.107 9.072 9.383 1.00 16.09 +ATOM 549 CA VAL A 68 38.866 9.207 8.628 1.00 16.32 +ATOM 550 C VAL A 68 38.986 10.263 7.531 1.00 15.35 +ATOM 551 O VAL A 68 38.536 10.046 6.420 1.00 14.58 +ATOM 552 CB VAL A 68 37.665 9.643 9.519 1.00 17.46 +ATOM 553 CG1 VAL A 68 36.393 9.740 8.677 1.00 18.23 +ATOM 554 CG2 VAL A 68 37.446 8.674 10.615 1.00 19.48 +ATOM 555 N LEU A 69 39.529 11.431 7.874 1.00 14.71 +ATOM 556 CA LEU A 69 39.654 12.522 6.907 1.00 14.96 +ATOM 557 C LEU A 69 40.646 12.233 5.800 1.00 14.27 +ATOM 558 O LEU A 69 40.445 12.656 4.669 1.00 14.38 +ATOM 559 CB LEU A 69 39.998 13.850 7.581 1.00 14.82 +ATOM 560 CG LEU A 69 38.924 14.450 8.497 1.00 17.52 +ATOM 561 CD1 LEU A 69 39.251 15.935 8.752 1.00 16.43 +ATOM 562 CD2 LEU A 69 37.543 14.324 7.863 1.00 18.33 +ATOM 563 N THR A 70 41.720 11.529 6.128 1.00 13.87 +ATOM 564 CA THR A 70 42.713 11.167 5.120 1.00 14.57 +ATOM 565 C THR A 70 42.090 10.168 4.107 1.00 14.49 +ATOM 566 O THR A 70 42.221 10.350 2.900 1.00 14.32 +ATOM 567 CB THR A 70 43.987 10.568 5.784 1.00 15.27 +ATOM 568 OG1 THR A 70 44.456 11.477 6.783 1.00 15.83 +ATOM 569 CG2 THR A 70 45.099 10.351 4.754 1.00 15.63 +ATOM 570 N ALA A 71 41.373 9.154 4.598 1.00 13.91 +ATOM 571 CA ALA A 71 40.723 8.185 3.707 1.00 13.99 +ATOM 572 C ALA A 71 39.624 8.870 2.885 1.00 13.64 +ATOM 573 O ALA A 71 39.512 8.641 1.686 1.00 13.91 +ATOM 574 CB ALA A 71 40.120 7.012 4.509 1.00 12.95 +ATOM 575 N LEU A 72 38.832 9.734 3.517 1.00 13.67 +ATOM 576 CA LEU A 72 37.762 10.433 2.812 1.00 13.56 +ATOM 577 C LEU A 72 38.342 11.348 1.756 1.00 13.74 +ATOM 578 O LEU A 72 37.851 11.380 0.633 1.00 13.66 +ATOM 579 CB LEU A 72 36.866 11.226 3.772 1.00 13.74 +ATOM 580 CG LEU A 72 35.719 12.004 3.093 1.00 14.92 +ATOM 581 CD1 LEU A 72 34.791 11.045 2.310 1.00 15.38 +ATOM 582 CD2 LEU A 72 34.929 12.829 4.128 1.00 14.89 +ATOM 583 N GLY A 73 39.400 12.070 2.109 1.00 13.67 +ATOM 584 CA GLY A 73 40.041 12.954 1.151 1.00 14.46 +ATOM 585 C GLY A 73 40.567 12.204 -0.077 1.00 14.58 +ATOM 586 O GLY A 73 40.436 12.672 -1.205 1.00 14.49 +ATOM 587 N ALA A 74 41.148 11.030 0.141 1.00 14.74 +ATOM 588 CA ALA A 74 41.682 10.233 -0.967 1.00 15.76 +ATOM 589 C ALA A 74 40.538 9.840 -1.920 1.00 15.76 +ATOM 590 O ALA A 74 40.685 9.855 -3.145 1.00 16.76 +ATOM 591 CB ALA A 74 42.388 9.006 -0.424 1.00 14.49 +ATOM 592 N ILE A 75 39.377 9.565 -1.346 1.00 15.77 +ATOM 593 CA ILE A 75 38.201 9.198 -2.121 1.00 15.47 +ATOM 594 C ILE A 75 37.675 10.400 -2.919 1.00 15.48 +ATOM 595 O ILE A 75 37.423 10.285 -4.112 1.00 15.82 +ATOM 596 CB ILE A 75 37.102 8.619 -1.183 1.00 15.70 +ATOM 597 CG1 ILE A 75 37.531 7.225 -0.698 1.00 16.61 +ATOM 598 CG2 ILE A 75 35.762 8.545 -1.889 1.00 15.10 +ATOM 599 CD1 ILE A 75 36.747 6.718 0.506 1.00 18.63 +ATOM 600 N LEU A 76 37.545 11.556 -2.277 1.00 15.31 +ATOM 601 CA LEU A 76 37.043 12.747 -2.960 1.00 15.33 +ATOM 602 C LEU A 76 37.938 13.174 -4.129 1.00 15.59 +ATOM 603 O LEU A 76 37.455 13.603 -5.184 1.00 15.95 +ATOM 604 CB LEU A 76 36.881 13.902 -1.967 1.00 15.64 +ATOM 605 CG LEU A 76 35.798 13.730 -0.892 1.00 15.76 +ATOM 606 CD1 LEU A 76 35.865 14.909 0.091 1.00 16.66 +ATOM 607 CD2 LEU A 76 34.400 13.596 -1.515 1.00 15.59 +ATOM 608 N LYS A 77 39.246 13.049 -3.939 1.00 10.96 +ATOM 609 CA LYS A 77 40.200 13.416 -4.971 1.00 13.75 +ATOM 610 C LYS A 77 40.129 12.553 -6.234 1.00 18.30 +ATOM 611 O LYS A 77 40.689 12.927 -7.257 1.00 18.04 +ATOM 612 CB LYS A 77 41.607 13.447 -4.396 1.00 14.38 +ATOM 613 CG LYS A 77 41.763 14.512 -3.305 1.00 17.01 +ATOM 614 CD LYS A 77 41.988 15.875 -3.918 1.00 16.79 +ATOM 615 CE LYS A 77 43.392 16.019 -4.392 1.00 20.59 +ATOM 616 NZ LYS A 77 43.663 17.413 -4.792 1.00 20.09 +ATOM 617 N LYS A 78 39.450 11.406 -6.151 1.00 15.24 +ATOM 618 CA LYS A 78 39.256 10.513 -7.302 1.00 18.28 +ATOM 619 C LYS A 78 38.107 11.011 -8.180 1.00 18.94 +ATOM 620 O LYS A 78 37.901 10.506 -9.282 1.00 19.00 +ATOM 621 CB LYS A 78 38.948 9.074 -6.855 1.00 12.31 +ATOM 622 CG LYS A 78 40.058 8.402 -6.058 1.00 25.64 +ATOM 623 CD LYS A 78 41.373 8.390 -6.815 1.00 27.27 +ATOM 624 CE LYS A 78 41.297 7.538 -8.064 1.00 32.49 +ATOM 625 NZ LYS A 78 41.078 6.100 -7.738 1.00 55.16 +ATOM 626 N LYS A 79 37.322 11.952 -7.656 1.00 15.11 +ATOM 627 CA LYS A 79 36.200 12.535 -8.398 1.00 14.03 +ATOM 628 C LYS A 79 35.218 11.516 -8.985 1.00 17.50 +ATOM 629 O LYS A 79 34.814 11.616 -10.145 1.00 20.85 +ATOM 630 CB LYS A 79 36.732 13.474 -9.488 1.00 12.58 +ATOM 631 CG LYS A 79 37.607 14.581 -8.922 1.00 15.77 +ATOM 632 CD LYS A 79 38.516 15.206 -9.952 1.00 26.30 +ATOM 633 CE LYS A 79 39.855 15.579 -9.396 1.00 37.31 +ATOM 634 NZ LYS A 79 40.838 14.473 -9.646 1.00 31.02 +ATOM 635 N GLY A 80 34.828 10.543 -8.165 1.00 17.74 +ATOM 636 CA GLY A 80 33.877 9.538 -8.600 1.00 17.93 +ATOM 637 C GLY A 80 34.472 8.216 -9.068 1.00 18.43 +ATOM 638 O GLY A 80 33.737 7.232 -9.162 1.00 19.23 +ATOM 639 N HIS A 81 35.772 8.178 -9.369 1.00 17.70 +ATOM 640 CA HIS A 81 36.424 6.948 -9.830 1.00 17.96 +ATOM 641 C HIS A 81 37.072 6.331 -8.609 1.00 18.07 +ATOM 642 O HIS A 81 38.284 6.169 -8.555 1.00 18.07 +ATOM 643 CB HIS A 81 37.488 7.302 -10.869 1.00 17.33 +ATOM 644 CG HIS A 81 37.008 8.275 -11.902 1.00 21.80 +ATOM 645 ND1 HIS A 81 37.004 9.645 -11.736 1.00 29.19 +ATOM 646 CD2 HIS A 81 36.474 8.053 -13.128 1.00 20.31 +ATOM 647 CE1 HIS A 81 36.481 10.197 -12.841 1.00 23.50 +ATOM 648 NE2 HIS A 81 36.144 9.270 -13.716 1.00 31.00 +ATOM 649 N HIS A 82 36.249 5.908 -7.659 1.00 18.15 +ATOM 650 CA HIS A 82 36.763 5.425 -6.381 1.00 18.12 +ATOM 651 C HIS A 82 36.469 3.977 -6.004 1.00 18.26 +ATOM 652 O HIS A 82 36.597 3.597 -4.836 1.00 17.89 +ATOM 653 CB HIS A 82 36.205 6.348 -5.294 1.00 16.77 +ATOM 654 CG HIS A 82 34.715 6.478 -5.344 1.00 15.19 +ATOM 655 ND1 HIS A 82 34.035 7.660 -5.157 1.00 16.60 +ATOM 656 CD2 HIS A 82 33.766 5.549 -5.626 1.00 16.77 +ATOM 657 CE1 HIS A 82 32.724 7.416 -5.334 1.00 20.03 +ATOM 658 NE2 HIS A 82 32.515 6.145 -5.620 1.00 21.22 +ATOM 659 N GLU A 83 36.022 3.194 -6.972 1.00 19.59 +ATOM 660 CA GLU A 83 35.699 1.797 -6.737 1.00 24.12 +ATOM 661 C GLU A 83 36.800 1.024 -5.987 1.00 31.10 +ATOM 662 O GLU A 83 36.516 0.307 -5.030 1.00 26.88 +ATOM 663 CB GLU A 83 35.340 1.110 -8.066 1.00 36.52 +ATOM 664 CG GLU A 83 36.482 1.052 -9.112 1.00 68.75 +ATOM 665 CD GLU A 83 36.448 2.184 -10.152 1.00 69.80 +ATOM 666 OE1 GLU A 83 35.686 3.165 -9.973 1.00 67.91 +ATOM 667 OE2 GLU A 83 37.190 2.088 -11.155 1.00 42.41 +ATOM 668 N ALA A 84 38.055 1.213 -6.380 1.00 25.65 +ATOM 669 CA ALA A 84 39.162 0.519 -5.732 1.00 25.65 +ATOM 670 C ALA A 84 39.333 0.911 -4.272 1.00 25.52 +ATOM 671 O ALA A 84 39.651 0.067 -3.441 1.00 24.98 +ATOM 672 CB ALA A 84 40.457 0.761 -6.482 1.00 25.75 +ATOM 673 N GLU A 85 39.158 2.197 -3.977 1.00 23.55 +ATOM 674 CA GLU A 85 39.296 2.714 -2.615 1.00 24.29 +ATOM 675 C GLU A 85 38.138 2.293 -1.712 1.00 20.43 +ATOM 676 O GLU A 85 38.310 2.139 -0.505 1.00 22.47 +ATOM 677 CB GLU A 85 39.400 4.247 -2.620 1.00 27.01 +ATOM 678 CG GLU A 85 40.712 4.831 -3.170 1.00 24.94 +ATOM 679 CD GLU A 85 40.797 4.861 -4.698 1.00 36.11 +ATOM 680 OE1 GLU A 85 39.758 4.795 -5.397 1.00 37.64 +ATOM 681 OE2 GLU A 85 41.928 4.967 -5.210 1.00 54.23 +ATOM 682 N LEU A 86 36.973 2.083 -2.310 1.00 21.53 +ATOM 683 CA LEU A 86 35.787 1.702 -1.567 1.00 22.37 +ATOM 684 C LEU A 86 35.717 0.249 -1.105 1.00 22.19 +ATOM 685 O LEU A 86 35.101 -0.046 -0.087 1.00 22.24 +ATOM 686 CB LEU A 86 34.534 2.016 -2.390 1.00 23.56 +ATOM 687 CG LEU A 86 33.447 2.873 -1.741 1.00 25.46 +ATOM 688 CD1 LEU A 86 34.050 4.018 -0.934 1.00 26.00 +ATOM 689 CD2 LEU A 86 32.555 3.418 -2.840 1.00 26.41 +ATOM 690 N LYS A 87 36.321 -0.663 -1.854 1.00 21.96 +ATOM 691 CA LYS A 87 36.268 -2.081 -1.510 1.00 30.39 +ATOM 692 C LYS A 87 36.767 -2.472 -0.118 1.00 23.62 +ATOM 693 O LYS A 87 36.003 -3.037 0.668 1.00 20.01 +ATOM 694 CB LYS A 87 36.927 -2.916 -2.610 1.00 31.09 +ATOM 695 CG LYS A 87 36.813 -4.384 -2.302 1.00 42.74 +ATOM 696 CD LYS A 87 35.386 -4.860 -2.168 1.00 56.03 +ATOM 697 CE LYS A 87 35.318 -6.286 -1.701 1.00 45.89 +ATOM 698 NZ LYS A 87 36.011 -7.190 -2.666 1.00 56.90 +ATOM 699 N PRO A 88 38.035 -2.155 0.219 1.00 19.60 +ATOM 700 CA PRO A 88 38.532 -2.521 1.549 1.00 19.38 +ATOM 701 C PRO A 88 37.775 -1.793 2.658 1.00 19.80 +ATOM 702 O PRO A 88 37.606 -2.324 3.758 1.00 19.67 +ATOM 703 CB PRO A 88 39.992 -2.080 1.495 1.00 19.32 +ATOM 704 CG PRO A 88 39.939 -0.808 0.684 1.00 18.97 +ATOM 705 CD PRO A 88 39.081 -1.237 -0.469 1.00 19.16 +ATOM 706 N LEU A 89 37.318 -0.580 2.345 1.00 19.25 +ATOM 707 CA LEU A 89 36.583 0.254 3.280 1.00 19.30 +ATOM 708 C LEU A 89 35.218 -0.349 3.610 1.00 18.74 +ATOM 709 O LEU A 89 34.814 -0.405 4.769 1.00 17.93 +ATOM 710 CB LEU A 89 36.372 1.625 2.653 1.00 21.41 +ATOM 711 CG LEU A 89 35.387 2.547 3.350 1.00 23.97 +ATOM 712 CD1 LEU A 89 36.070 3.071 4.627 1.00 25.15 +ATOM 713 CD2 LEU A 89 35.022 3.706 2.413 1.00 25.28 +ATOM 714 N ALA A 90 34.508 -0.786 2.577 1.00 17.83 +ATOM 715 CA ALA A 90 33.192 -1.367 2.745 1.00 17.79 +ATOM 716 C ALA A 90 33.278 -2.687 3.518 1.00 17.79 +ATOM 717 O ALA A 90 32.428 -2.990 4.355 1.00 17.57 +ATOM 718 CB ALA A 90 32.557 -1.585 1.375 1.00 18.05 +ATOM 719 N GLN A 91 34.328 -3.459 3.250 1.00 17.80 +ATOM 720 CA GLN A 91 34.500 -4.730 3.927 1.00 17.64 +ATOM 721 C GLN A 91 34.746 -4.568 5.411 1.00 17.96 +ATOM 722 O GLN A 91 34.133 -5.271 6.221 1.00 18.32 +ATOM 723 CB GLN A 91 35.631 -5.558 3.314 1.00 17.05 +ATOM 724 CG GLN A 91 35.104 -6.869 2.748 1.00 17.69 +ATOM 725 CD GLN A 91 35.387 -8.062 3.630 1.00 20.82 +ATOM 726 OE1 GLN A 91 34.499 -8.577 4.295 1.00 21.27 +ATOM 727 NE2 GLN A 91 36.635 -8.518 3.625 1.00 14.83 +ATOM 728 N SER A 92 35.650 -3.671 5.792 1.00 17.63 +ATOM 729 CA SER A 92 35.897 -3.509 7.213 1.00 17.93 +ATOM 730 C SER A 92 34.698 -2.906 7.964 1.00 18.26 +ATOM 731 O SER A 92 34.383 -3.345 9.072 1.00 18.48 +ATOM 732 CB SER A 92 37.194 -2.742 7.481 1.00 17.83 +ATOM 733 OG SER A 92 38.209 -3.113 6.589 1.00 19.43 +ATOM 734 N HIS A 93 33.977 -1.965 7.357 1.00 17.80 +ATOM 735 CA HIS A 93 32.830 -1.391 8.053 1.00 18.32 +ATOM 736 C HIS A 93 31.605 -2.282 8.092 1.00 19.08 +ATOM 737 O HIS A 93 30.800 -2.170 9.008 1.00 19.46 +ATOM 738 CB HIS A 93 32.471 -0.025 7.495 1.00 18.59 +ATOM 739 CG HIS A 93 33.496 1.011 7.801 1.00 17.57 +ATOM 740 ND1 HIS A 93 34.777 0.951 7.301 1.00 24.61 +ATOM 741 CD2 HIS A 93 33.459 2.089 8.614 1.00 20.34 +ATOM 742 CE1 HIS A 93 35.487 1.949 7.791 1.00 24.73 +ATOM 743 NE2 HIS A 93 34.710 2.655 8.593 1.00 23.04 +ATOM 744 N ALA A 94 31.466 -3.159 7.103 1.00 19.39 +ATOM 745 CA ALA A 94 30.336 -4.073 7.035 1.00 20.34 +ATOM 746 C ALA A 94 30.571 -5.311 7.893 1.00 21.10 +ATOM 747 O ALA A 94 29.773 -5.619 8.771 1.00 21.89 +ATOM 748 CB ALA A 94 30.087 -4.497 5.597 1.00 20.13 +ATOM 749 N THR A 95 31.723 -5.944 7.702 1.00 21.61 +ATOM 750 CA THR A 95 32.072 -7.190 8.386 1.00 22.02 +ATOM 751 C THR A 95 32.761 -7.073 9.742 1.00 22.53 +ATOM 752 O THR A 95 32.418 -7.798 10.669 1.00 23.24 +ATOM 753 CB THR A 95 32.954 -8.061 7.466 1.00 22.32 +ATOM 754 OG1 THR A 95 32.368 -8.087 6.161 1.00 21.73 +ATOM 755 CG2 THR A 95 33.073 -9.508 8.000 1.00 21.45 +ATOM 756 N LYS A 96 33.761 -6.211 9.859 1.00 21.64 +ATOM 757 CA LYS A 96 34.454 -6.079 11.130 1.00 26.88 +ATOM 758 C LYS A 96 33.743 -5.153 12.129 1.00 31.86 +ATOM 759 O LYS A 96 33.320 -5.591 13.197 1.00 36.78 +ATOM 760 CB LYS A 96 35.888 -5.612 10.898 1.00 28.79 +ATOM 761 CG LYS A 96 36.610 -6.381 9.793 1.00 35.57 +ATOM 762 CD LYS A 96 37.853 -5.634 9.351 1.00 55.25 +ATOM 763 CE LYS A 96 38.510 -6.274 8.142 1.00 80.34 +ATOM 764 NZ LYS A 96 39.669 -5.467 7.661 1.00 90.60 +ATOM 765 N HIS A 97 33.578 -3.888 11.755 1.00 32.04 +ATOM 766 CA HIS A 97 32.960 -2.882 12.619 1.00 32.23 +ATOM 767 C HIS A 97 31.424 -2.860 12.656 1.00 32.70 +ATOM 768 O HIS A 97 30.851 -2.412 13.653 1.00 33.29 +ATOM 769 CB HIS A 97 33.467 -1.491 12.230 1.00 31.70 +ATOM 770 CG HIS A 97 34.954 -1.410 12.047 1.00 33.74 +ATOM 771 ND1 HIS A 97 35.866 -1.407 13.081 1.00 32.24 +ATOM 772 CD2 HIS A 97 35.691 -1.304 10.910 1.00 33.36 +ATOM 773 CE1 HIS A 97 37.103 -1.292 12.554 1.00 28.00 +ATOM 774 NE2 HIS A 97 37.053 -1.224 11.237 1.00 33.21 +ATOM 775 N LYS A 98 30.768 -3.316 11.581 1.00 30.50 +ATOM 776 CA LYS A 98 29.296 -3.331 11.474 1.00 23.13 +ATOM 777 C LYS A 98 28.686 -1.951 11.683 1.00 32.58 +ATOM 778 O LYS A 98 27.986 -1.708 12.659 1.00 26.86 +ATOM 779 CB LYS A 98 28.678 -4.327 12.447 1.00 27.87 +ATOM 780 CG LYS A 98 28.054 -5.525 11.754 1.00 67.51 +ATOM 781 CD LYS A 98 28.486 -6.828 12.397 1.00 60.67 +ATOM 782 CE LYS A 98 29.994 -6.982 12.335 1.00 73.97 +ATOM 783 NZ LYS A 98 30.437 -8.326 12.791 1.00 83.45 +ATOM 784 N ILE A 99 28.905 -1.074 10.712 1.00 21.99 +ATOM 785 CA ILE A 99 28.442 0.291 10.773 1.00 21.17 +ATOM 786 C ILE A 99 27.270 0.460 9.842 1.00 21.88 +ATOM 787 O ILE A 99 27.426 0.358 8.624 1.00 22.43 +ATOM 788 CB ILE A 99 29.561 1.257 10.300 1.00 20.50 +ATOM 789 CG1 ILE A 99 30.873 0.961 11.034 1.00 20.26 +ATOM 790 CG2 ILE A 99 29.107 2.712 10.435 1.00 19.71 +ATOM 791 CD1 ILE A 99 30.785 0.967 12.536 1.00 20.31 +ATOM 792 N PRO A 100 26.078 0.743 10.391 1.00 22.07 +ATOM 793 CA PRO A 100 24.920 0.922 9.510 1.00 22.57 +ATOM 794 C PRO A 100 25.006 2.221 8.682 1.00 23.19 +ATOM 795 O PRO A 100 25.618 3.208 9.103 1.00 22.81 +ATOM 796 CB PRO A 100 23.738 0.925 10.494 1.00 22.51 +ATOM 797 CG PRO A 100 24.332 1.438 11.753 1.00 22.22 +ATOM 798 CD PRO A 100 25.681 0.764 11.810 1.00 21.66 +ATOM 799 N ILE A 101 24.423 2.196 7.488 1.00 23.79 +ATOM 800 CA ILE A 101 24.424 3.358 6.599 1.00 24.96 +ATOM 801 C ILE A 101 24.008 4.622 7.337 1.00 25.16 +ATOM 802 O ILE A 101 24.564 5.687 7.102 1.00 25.83 +ATOM 803 CB ILE A 101 23.487 3.124 5.362 1.00 25.80 +ATOM 804 CG1 ILE A 101 24.053 2.005 4.471 1.00 26.54 +ATOM 805 CG2 ILE A 101 23.274 4.405 4.571 1.00 26.60 +ATOM 806 CD1 ILE A 101 25.472 2.260 3.962 1.00 27.17 +ATOM 807 N LYS A 102 23.025 4.490 8.222 1.00 21.86 +ATOM 808 CA LYS A 102 22.502 5.598 9.034 1.00 20.48 +ATOM 809 C LYS A 102 23.627 6.382 9.736 1.00 17.82 +ATOM 810 O LYS A 102 23.554 7.603 9.864 1.00 18.65 +ATOM 811 CB LYS A 102 21.533 5.024 10.082 1.00 26.50 +ATOM 812 CG LYS A 102 22.104 3.979 10.993 1.00 49.26 +ATOM 813 CD LYS A 102 21.321 3.850 12.303 1.00 72.73 +ATOM 814 CE LYS A 102 19.845 3.463 12.061 1.00 95.55 +ATOM 815 NZ LYS A 102 19.097 3.080 13.258 1.00 82.64 +ATOM 816 N TYR A 103 24.650 5.676 10.212 1.00 16.72 +ATOM 817 CA TYR A 103 25.770 6.334 10.882 1.00 16.88 +ATOM 818 C TYR A 103 26.633 7.116 9.892 1.00 16.39 +ATOM 819 O TYR A 103 27.285 8.086 10.272 1.00 16.20 +ATOM 820 CB TYR A 103 26.632 5.325 11.640 1.00 16.57 +ATOM 821 CG TYR A 103 26.004 4.714 12.886 1.00 17.87 +ATOM 822 CD1 TYR A 103 24.801 5.182 13.403 1.00 18.98 +ATOM 823 CD2 TYR A 103 26.614 3.639 13.522 1.00 18.35 +ATOM 824 CE1 TYR A 103 24.220 4.579 14.532 1.00 20.22 +ATOM 825 CE2 TYR A 103 26.053 3.033 14.631 1.00 19.76 +ATOM 826 CZ TYR A 103 24.865 3.499 15.129 1.00 20.94 +ATOM 827 OH TYR A 103 24.316 2.866 16.216 1.00 22.91 +ATOM 828 N LEU A 104 26.675 6.663 8.637 1.00 16.33 +ATOM 829 CA LEU A 104 27.444 7.353 7.598 1.00 15.99 +ATOM 830 C LEU A 104 26.701 8.648 7.254 1.00 15.96 +ATOM 831 O LEU A 104 27.323 9.662 6.922 1.00 15.10 +ATOM 832 CB LEU A 104 27.647 6.465 6.369 1.00 16.49 +ATOM 833 CG LEU A 104 28.432 5.162 6.632 1.00 17.26 +ATOM 834 CD1 LEU A 104 28.544 4.350 5.344 1.00 18.13 +ATOM 835 CD2 LEU A 104 29.811 5.451 7.185 1.00 16.64 +ATOM 836 N GLU A 105 25.373 8.623 7.359 1.00 11.84 +ATOM 837 CA GLU A 105 24.583 9.832 7.142 1.00 16.11 +ATOM 838 C GLU A 105 24.880 10.814 8.294 1.00 15.21 +ATOM 839 O GLU A 105 25.044 12.013 8.066 1.00 15.53 +ATOM 840 CB GLU A 105 23.096 9.507 7.144 1.00 15.95 +ATOM 841 CG GLU A 105 22.579 8.966 5.826 1.00 30.07 +ATOM 842 CD GLU A 105 21.882 10.018 4.971 1.00 39.99 +ATOM 843 OE1 GLU A 105 22.187 11.173 5.053 1.00 37.58 +ATOM 844 OE2 GLU A 105 20.973 9.636 4.217 1.00 41.07 +ATOM 845 N PHE A 106 24.962 10.292 9.523 1.00 15.05 +ATOM 846 CA PHE A 106 25.255 11.114 10.696 1.00 15.17 +ATOM 847 C PHE A 106 26.614 11.810 10.592 1.00 14.86 +ATOM 848 O PHE A 106 26.725 12.979 10.954 1.00 14.34 +ATOM 849 CB PHE A 106 25.234 10.287 11.985 1.00 16.09 +ATOM 850 CG PHE A 106 23.864 9.765 12.376 1.00 17.81 +ATOM 851 CD1 PHE A 106 22.710 10.224 11.754 1.00 18.00 +ATOM 852 CD2 PHE A 106 23.739 8.826 13.396 1.00 17.99 +ATOM 853 CE1 PHE A 106 21.459 9.757 12.147 1.00 18.79 +ATOM 854 CE2 PHE A 106 22.487 8.360 13.790 1.00 18.31 +ATOM 855 CZ PHE A 106 21.357 8.827 13.166 1.00 18.23 +ATOM 856 N ILE A 107 27.648 11.092 10.149 1.00 14.34 +ATOM 857 CA ILE A 107 28.968 11.707 10.027 1.00 14.48 +ATOM 858 C ILE A 107 28.984 12.711 8.863 1.00 15.05 +ATOM 859 O ILE A 107 29.715 13.709 8.907 1.00 15.26 +ATOM 860 CB ILE A 107 30.134 10.663 9.904 1.00 14.62 +ATOM 861 CG1 ILE A 107 31.483 11.353 10.220 1.00 14.37 +ATOM 862 CG2 ILE A 107 30.164 10.034 8.505 1.00 13.15 +ATOM 863 CD1 ILE A 107 32.676 10.403 10.336 1.00 14.25 +ATOM 864 N SER A 108 28.159 12.460 7.842 1.00 15.26 +ATOM 865 CA SER A 108 28.047 13.363 6.693 1.00 15.68 +ATOM 866 C SER A 108 27.545 14.710 7.184 1.00 15.90 +ATOM 867 O SER A 108 28.077 15.757 6.805 1.00 16.25 +ATOM 868 CB SER A 108 27.082 12.802 5.652 1.00 15.50 +ATOM 869 OG SER A 108 27.798 12.447 4.474 1.00 17.49 +ATOM 870 N GLU A 109 26.527 14.660 8.044 1.00 17.48 +ATOM 871 CA GLU A 109 25.931 15.835 8.659 1.00 19.02 +ATOM 872 C GLU A 109 26.971 16.580 9.497 1.00 9.86 +ATOM 873 O GLU A 109 27.023 17.810 9.482 1.00 10.23 +ATOM 874 CB GLU A 109 24.769 15.399 9.554 1.00 17.30 +ATOM 875 CG GLU A 109 24.105 16.524 10.329 1.00 35.11 +ATOM 876 CD GLU A 109 23.070 16.017 11.339 1.00 74.83 +ATOM 877 OE1 GLU A 109 23.217 14.888 11.877 1.00 60.11 +ATOM 878 OE2 GLU A 109 22.103 16.765 11.606 1.00 88.99 +ATOM 879 N ALA A 110 27.790 15.836 10.231 1.00 11.06 +ATOM 880 CA ALA A 110 28.823 16.443 11.075 1.00 12.23 +ATOM 881 C ALA A 110 29.872 17.166 10.216 1.00 12.35 +ATOM 882 O ALA A 110 30.348 18.255 10.580 1.00 13.15 +ATOM 883 CB ALA A 110 29.494 15.379 11.961 1.00 11.22 +ATOM 884 N ILE A 111 30.210 16.571 9.071 1.00 11.96 +ATOM 885 CA ILE A 111 31.192 17.159 8.161 1.00 12.38 +ATOM 886 C ILE A 111 30.672 18.484 7.591 1.00 12.69 +ATOM 887 O ILE A 111 31.343 19.516 7.658 1.00 12.48 +ATOM 888 CB ILE A 111 31.555 16.179 7.013 1.00 12.70 +ATOM 889 CG1 ILE A 111 32.413 15.038 7.574 1.00 12.53 +ATOM 890 CG2 ILE A 111 32.315 16.930 5.885 1.00 11.83 +ATOM 891 CD1 ILE A 111 32.451 13.805 6.706 1.00 13.30 +ATOM 892 N ILE A 112 29.443 18.457 7.105 1.00 13.31 +ATOM 893 CA ILE A 112 28.832 19.645 6.544 1.00 14.91 +ATOM 894 C ILE A 112 28.716 20.761 7.590 1.00 15.30 +ATOM 895 O ILE A 112 28.997 21.930 7.286 1.00 15.30 +ATOM 896 CB ILE A 112 27.467 19.295 5.938 1.00 15.57 +ATOM 897 CG1 ILE A 112 27.686 18.453 4.680 1.00 15.70 +ATOM 898 CG2 ILE A 112 26.644 20.576 5.645 1.00 16.14 +ATOM 899 CD1 ILE A 112 26.396 17.872 4.128 1.00 18.03 +ATOM 900 N HIS A 113 28.366 20.386 8.825 1.00 14.97 +ATOM 901 CA HIS A 113 28.230 21.342 9.908 1.00 15.13 +ATOM 902 C HIS A 113 29.552 22.034 10.221 1.00 15.44 +ATOM 903 O HIS A 113 29.598 23.249 10.435 1.00 15.64 +ATOM 904 CB HIS A 113 27.730 20.650 11.178 1.00 17.79 +ATOM 905 CG HIS A 113 26.235 20.581 11.267 1.00 23.44 +ATOM 906 ND1 HIS A 113 25.468 19.641 10.615 1.00 29.78 +ATOM 907 CD2 HIS A 113 25.354 21.420 11.871 1.00 24.06 +ATOM 908 CE1 HIS A 113 24.177 19.943 10.821 1.00 24.39 +ATOM 909 NE2 HIS A 113 24.057 21.015 11.580 1.00 29.30 +ATOM 910 N VAL A 114 30.618 21.250 10.294 1.00 14.94 +ATOM 911 CA VAL A 114 31.931 21.791 10.611 1.00 14.73 +ATOM 912 C VAL A 114 32.499 22.683 9.505 1.00 14.66 +ATOM 913 O VAL A 114 33.068 23.740 9.813 1.00 14.94 +ATOM 914 CB VAL A 114 32.920 20.662 10.987 1.00 14.48 +ATOM 915 CG1 VAL A 114 34.340 21.219 11.164 1.00 13.11 +ATOM 916 CG2 VAL A 114 32.440 19.999 12.268 1.00 13.96 +ATOM 917 N LEU A 115 32.338 22.280 8.237 1.00 13.94 +ATOM 918 CA LEU A 115 32.835 23.092 7.122 1.00 13.91 +ATOM 919 C LEU A 115 32.080 24.408 7.094 1.00 14.23 +ATOM 920 O LEU A 115 32.648 25.463 6.832 1.00 13.51 +ATOM 921 CB LEU A 115 32.666 22.375 5.781 1.00 14.09 +ATOM 922 CG LEU A 115 33.424 21.045 5.668 1.00 15.85 +ATOM 923 CD1 LEU A 115 33.409 20.552 4.236 1.00 16.60 +ATOM 924 CD2 LEU A 115 34.834 21.202 6.155 1.00 15.79 +ATOM 925 N HIS A 116 30.786 24.333 7.380 1.00 14.42 +ATOM 926 CA HIS A 116 29.968 25.515 7.403 1.00 15.44 +ATOM 927 C HIS A 116 30.475 26.489 8.469 1.00 16.15 +ATOM 928 O HIS A 116 30.602 27.680 8.191 1.00 16.39 +ATOM 929 CB HIS A 116 28.511 25.146 7.646 1.00 15.97 +ATOM 930 CG HIS A 116 27.607 26.332 7.759 1.00 23.94 +ATOM 931 ND1 HIS A 116 26.444 26.349 8.499 1.00 27.64 +ATOM 932 CD2 HIS A 116 27.692 27.557 7.177 1.00 20.22 +ATOM 933 CE1 HIS A 116 25.873 27.553 8.347 1.00 23.91 +ATOM 934 NE2 HIS A 116 26.595 28.320 7.555 1.00 30.41 +ATOM 935 N SER A 117 30.831 25.980 9.651 1.00 16.25 +ATOM 936 CA SER A 117 31.319 26.838 10.732 1.00 17.46 +ATOM 937 C SER A 117 32.694 27.451 10.476 1.00 16.93 +ATOM 938 O SER A 117 32.892 28.658 10.634 1.00 16.79 +ATOM 939 CB SER A 117 31.411 26.060 12.046 1.00 17.33 +ATOM 940 OG SER A 117 32.372 25.044 11.941 1.00 23.22 +ATOM 941 N ARG A 118 33.642 26.604 10.099 1.00 16.00 +ATOM 942 CA ARG A 118 35.002 27.048 9.883 1.00 16.09 +ATOM 943 C ARG A 118 35.311 27.709 8.563 1.00 16.42 +ATOM 944 O ARG A 118 36.267 28.465 8.477 1.00 16.85 +ATOM 945 CB ARG A 118 35.956 25.877 10.095 1.00 16.31 +ATOM 946 CG ARG A 118 35.740 25.160 11.413 1.00 17.66 +ATOM 947 CD ARG A 118 36.412 25.888 12.562 1.00 18.91 +ATOM 948 NE ARG A 118 36.620 25.011 13.703 1.00 23.08 +ATOM 949 CZ ARG A 118 37.192 25.387 14.839 1.00 28.58 +ATOM 950 NH1 ARG A 118 37.623 26.629 14.992 1.00 19.83 +ATOM 951 NH2 ARG A 118 37.322 24.517 15.826 1.00 22.14 +ATOM 952 N HIS A 119 34.513 27.438 7.535 1.00 16.21 +ATOM 953 CA HIS A 119 34.776 27.995 6.215 1.00 16.52 +ATOM 954 C HIS A 119 33.570 28.657 5.558 1.00 16.96 +ATOM 955 O HIS A 119 33.264 28.372 4.401 1.00 16.55 +ATOM 956 CB HIS A 119 35.322 26.881 5.307 1.00 15.35 +ATOM 957 CG HIS A 119 36.466 26.134 5.912 1.00 16.81 +ATOM 958 ND1 HIS A 119 37.712 26.682 6.133 1.00 17.07 +ATOM 959 CD2 HIS A 119 36.519 24.879 6.424 1.00 12.45 +ATOM 960 CE1 HIS A 119 38.470 25.768 6.765 1.00 15.79 +ATOM 961 NE2 HIS A 119 37.801 24.651 6.966 1.00 14.56 +ATOM 962 N PRO A 120 32.924 29.613 6.253 1.00 17.60 +ATOM 963 CA PRO A 120 31.752 30.293 5.690 1.00 18.44 +ATOM 964 C PRO A 120 31.994 30.906 4.305 1.00 18.89 +ATOM 965 O PRO A 120 31.163 30.775 3.420 1.00 19.93 +ATOM 966 CB PRO A 120 31.416 31.353 6.755 1.00 18.40 +ATOM 967 CG PRO A 120 32.110 30.853 7.974 1.00 18.17 +ATOM 968 CD PRO A 120 33.449 30.398 7.421 1.00 17.55 +ATOM 969 N GLY A 121 33.168 31.490 4.101 1.00 19.23 +ATOM 970 CA GLY A 121 33.482 32.098 2.826 1.00 19.49 +ATOM 971 C GLY A 121 33.638 31.118 1.674 1.00 19.88 +ATOM 972 O GLY A 121 33.383 31.492 0.531 1.00 21.13 +ATOM 973 N ASN A 122 34.066 29.885 1.947 1.00 18.33 +ATOM 974 CA ASN A 122 34.224 28.896 0.881 1.00 17.56 +ATOM 975 C ASN A 122 33.145 27.830 0.958 1.00 17.40 +ATOM 976 O ASN A 122 33.271 26.768 0.330 1.00 18.22 +ATOM 977 CB ASN A 122 35.603 28.215 0.956 1.00 16.47 +ATOM 978 CG ASN A 122 36.725 29.116 0.461 1.00 23.94 +ATOM 979 OD1 ASN A 122 36.660 30.345 0.571 1.00 21.42 +ATOM 980 ND2 ASN A 122 37.753 28.507 -0.104 1.00 17.36 +ATOM 981 N PHE A 123 32.082 28.095 1.714 1.00 16.20 +ATOM 982 CA PHE A 123 31.031 27.091 1.861 1.00 15.22 +ATOM 983 C PHE A 123 29.638 27.707 1.810 1.00 15.07 +ATOM 984 O PHE A 123 28.854 27.581 2.755 1.00 14.90 +ATOM 985 CB PHE A 123 31.233 26.291 3.167 1.00 14.16 +ATOM 986 CG PHE A 123 30.680 24.889 3.137 1.00 13.87 +ATOM 987 CD1 PHE A 123 31.217 23.933 2.294 1.00 13.81 +ATOM 988 CD2 PHE A 123 29.654 24.508 4.002 1.00 13.82 +ATOM 989 CE1 PHE A 123 30.736 22.601 2.319 1.00 14.46 +ATOM 990 CE2 PHE A 123 29.175 23.194 4.037 1.00 13.98 +ATOM 991 CZ PHE A 123 29.714 22.240 3.198 1.00 14.00 +ATOM 992 N GLY A 124 29.374 28.424 0.723 1.00 14.89 +ATOM 993 CA GLY A 124 28.066 29.008 0.499 1.00 14.52 +ATOM 994 C GLY A 124 27.131 27.883 0.064 1.00 14.67 +ATOM 995 O GLY A 124 27.517 26.713 0.061 1.00 13.74 +ATOM 996 N ALA A 125 25.924 28.240 -0.357 1.00 14.54 +ATOM 997 CA ALA A 125 24.917 27.259 -0.746 1.00 14.94 +ATOM 998 C ALA A 125 25.330 26.324 -1.882 1.00 15.13 +ATOM 999 O ALA A 125 25.058 25.124 -1.837 1.00 15.68 +ATOM 1000 CB ALA A 125 23.600 27.970 -1.090 1.00 14.69 +ATOM 1001 N ASP A 126 25.955 26.880 -2.913 1.00 13.43 +ATOM 1002 CA ASP A 126 26.388 26.088 -4.051 1.00 10.99 +ATOM 1003 C ASP A 126 27.429 25.070 -3.619 1.00 14.91 +ATOM 1004 O ASP A 126 27.315 23.908 -3.964 1.00 15.09 +ATOM 1005 CB ASP A 126 26.948 26.989 -5.153 1.00 21.24 +ATOM 1006 CG ASP A 126 27.824 28.113 -4.609 1.00 26.37 +ATOM 1007 OD1 ASP A 126 27.849 28.326 -3.380 1.00 25.47 +ATOM 1008 OD2 ASP A 126 28.481 28.793 -5.421 1.00 35.73 +ATOM 1009 N ALA A 127 28.446 25.508 -2.875 1.00 13.00 +ATOM 1010 CA ALA A 127 29.495 24.603 -2.377 1.00 13.19 +ATOM 1011 C ALA A 127 28.926 23.532 -1.425 1.00 13.50 +ATOM 1012 O ALA A 127 29.358 22.381 -1.455 1.00 14.17 +ATOM 1013 CB ALA A 127 30.631 25.403 -1.677 1.00 12.59 +ATOM 1014 N GLN A 128 27.973 23.902 -0.575 1.00 12.96 +ATOM 1015 CA GLN A 128 27.375 22.922 0.329 1.00 13.45 +ATOM 1016 C GLN A 128 26.566 21.885 -0.482 1.00 13.71 +ATOM 1017 O GLN A 128 26.579 20.692 -0.161 1.00 14.19 +ATOM 1018 CB GLN A 128 26.479 23.596 1.390 1.00 13.18 +ATOM 1019 CG GLN A 128 26.032 22.627 2.492 1.00 15.46 +ATOM 1020 CD GLN A 128 24.536 22.645 2.782 1.00 17.66 +ATOM 1021 OE1 GLN A 128 24.101 22.899 3.905 1.00 19.04 +ATOM 1022 NE2 GLN A 128 23.743 22.350 1.762 1.00 16.30 +ATOM 1023 N GLY A 129 25.861 22.348 -1.516 1.00 13.17 +ATOM 1024 CA GLY A 129 25.088 21.443 -2.354 1.00 13.25 +ATOM 1025 C GLY A 129 26.014 20.439 -3.043 1.00 13.29 +ATOM 1026 O GLY A 129 25.688 19.247 -3.146 1.00 13.24 +ATOM 1027 N ALA A 130 27.172 20.913 -3.501 1.00 12.37 +ATOM 1028 CA ALA A 130 28.145 20.044 -4.156 1.00 13.20 +ATOM 1029 C ALA A 130 28.715 19.001 -3.176 1.00 13.32 +ATOM 1030 O ALA A 130 28.837 17.822 -3.517 1.00 13.58 +ATOM 1031 CB ALA A 130 29.268 20.869 -4.757 1.00 12.82 +ATOM 1032 N MET A 131 29.046 19.439 -1.963 1.00 13.52 +ATOM 1033 CA MET A 131 29.592 18.553 -0.926 1.00 14.15 +ATOM 1034 C MET A 131 28.563 17.476 -0.540 1.00 13.73 +ATOM 1035 O MET A 131 28.891 16.292 -0.427 1.00 12.90 +ATOM 1036 CB MET A 131 30.018 19.379 0.312 1.00 14.76 +ATOM 1037 CG MET A 131 30.675 18.564 1.445 1.00 15.74 +ATOM 1038 SD MET A 131 32.201 17.676 0.927 1.00 18.67 +ATOM 1039 CE MET A 131 33.349 18.957 1.034 1.00 16.91 +ATOM 1040 N ASN A 132 27.317 17.899 -0.341 1.00 13.80 +ATOM 1041 CA ASN A 132 26.253 16.967 -0.011 1.00 14.77 +ATOM 1042 C ASN A 132 26.109 15.913 -1.129 1.00 15.12 +ATOM 1043 O ASN A 132 25.927 14.725 -0.860 1.00 15.96 +ATOM 1044 CB ASN A 132 24.925 17.699 0.156 1.00 13.92 +ATOM 1045 CG ASN A 132 23.795 16.751 0.502 1.00 16.64 +ATOM 1046 OD1 ASN A 132 23.914 15.970 1.433 1.00 17.59 +ATOM 1047 ND2 ASN A 132 22.723 16.777 -0.281 1.00 18.26 +ATOM 1048 N LYS A 133 26.201 16.364 -2.377 1.00 17.32 +ATOM 1049 CA LYS A 133 26.084 15.489 -3.538 1.00 14.82 +ATOM 1050 C LYS A 133 27.246 14.480 -3.574 1.00 17.90 +ATOM 1051 O LYS A 133 27.050 13.289 -3.860 1.00 13.48 +ATOM 1052 CB LYS A 133 26.057 16.345 -4.803 1.00 19.71 +ATOM 1053 CG LYS A 133 25.506 15.649 -6.008 1.00 28.22 +ATOM 1054 CD LYS A 133 25.477 16.560 -7.217 1.00 27.62 +ATOM 1055 CE LYS A 133 25.125 15.769 -8.463 1.00 52.97 +ATOM 1056 NZ LYS A 133 25.266 16.580 -9.694 1.00 74.53 +ATOM 1057 N ALA A 134 28.442 14.950 -3.229 1.00 12.87 +ATOM 1058 CA ALA A 134 29.630 14.091 -3.218 1.00 13.47 +ATOM 1059 C ALA A 134 29.534 13.030 -2.115 1.00 13.87 +ATOM 1060 O ALA A 134 29.860 11.859 -2.339 1.00 14.49 +ATOM 1061 CB ALA A 134 30.910 14.939 -3.056 1.00 12.22 +ATOM 1062 N LEU A 135 29.034 13.434 -0.946 1.00 13.82 +ATOM 1063 CA LEU A 135 28.879 12.522 0.189 1.00 13.98 +ATOM 1064 C LEU A 135 27.727 11.537 -0.044 1.00 14.11 +ATOM 1065 O LEU A 135 27.775 10.407 0.425 1.00 14.20 +ATOM 1066 CB LEU A 135 28.695 13.310 1.496 1.00 13.75 +ATOM 1067 CG LEU A 135 29.929 14.062 2.025 1.00 14.13 +ATOM 1068 CD1 LEU A 135 29.580 14.870 3.284 1.00 13.81 +ATOM 1069 CD2 LEU A 135 31.034 13.075 2.339 1.00 13.90 +ATOM 1070 N GLU A 136 26.679 11.973 -0.744 1.00 13.49 +ATOM 1071 CA GLU A 136 25.573 11.074 -1.066 1.00 16.04 +ATOM 1072 C GLU A 136 26.067 9.999 -2.047 1.00 14.96 +ATOM 1073 O GLU A 136 25.653 8.831 -1.963 1.00 16.34 +ATOM 1074 CB GLU A 136 24.414 11.828 -1.707 1.00 12.46 +ATOM 1075 CG GLU A 136 23.629 12.700 -0.760 1.00 44.80 +ATOM 1076 CD GLU A 136 22.418 13.322 -1.423 1.00 52.55 +ATOM 1077 OE1 GLU A 136 22.189 13.063 -2.628 1.00 48.81 +ATOM 1078 OE2 GLU A 136 21.692 14.067 -0.734 1.00 56.19 +ATOM 1079 N LEU A 137 26.900 10.421 -3.008 1.00 15.12 +ATOM 1080 CA LEU A 137 27.482 9.515 -4.002 1.00 15.96 +ATOM 1081 C LEU A 137 28.283 8.449 -3.238 1.00 15.89 +ATOM 1082 O LEU A 137 28.123 7.250 -3.486 1.00 15.91 +ATOM 1083 CB LEU A 137 28.393 10.273 -4.992 1.00 16.54 +ATOM 1084 CG LEU A 137 29.149 9.382 -5.990 1.00 17.78 +ATOM 1085 CD1 LEU A 137 28.184 8.728 -6.969 1.00 19.20 +ATOM 1086 CD2 LEU A 137 30.192 10.163 -6.740 1.00 18.22 +ATOM 1087 N PHE A 138 29.104 8.901 -2.290 1.00 15.56 +ATOM 1088 CA PHE A 138 29.901 8.016 -1.440 1.00 16.09 +ATOM 1089 C PHE A 138 29.003 7.006 -0.703 1.00 15.97 +ATOM 1090 O PHE A 138 29.276 5.805 -0.743 1.00 16.01 +ATOM 1091 CB PHE A 138 30.706 8.854 -0.438 1.00 17.10 +ATOM 1092 CG PHE A 138 31.077 8.123 0.834 1.00 18.65 +ATOM 1093 CD1 PHE A 138 32.054 7.139 0.830 1.00 19.08 +ATOM 1094 CD2 PHE A 138 30.443 8.423 2.034 1.00 18.98 +ATOM 1095 CE1 PHE A 138 32.391 6.470 1.996 1.00 19.60 +ATOM 1096 CE2 PHE A 138 30.780 7.751 3.203 1.00 19.50 +ATOM 1097 CZ PHE A 138 31.758 6.772 3.180 1.00 19.07 +ATOM 1098 N ARG A 139 27.936 7.487 -0.055 1.00 15.51 +ATOM 1099 CA ARG A 139 27.002 6.615 0.673 1.00 16.38 +ATOM 1100 C ARG A 139 26.266 5.598 -0.209 1.00 16.38 +ATOM 1101 O ARG A 139 25.990 4.478 0.225 1.00 17.17 +ATOM 1102 CB ARG A 139 25.967 7.431 1.468 1.00 14.71 +ATOM 1103 CG ARG A 139 26.597 8.337 2.527 1.00 21.56 +ATOM 1104 CD ARG A 139 25.627 8.714 3.626 1.00 14.30 +ATOM 1105 NE ARG A 139 24.459 9.421 3.117 1.00 18.17 +ATOM 1106 CZ ARG A 139 24.411 10.718 2.825 1.00 21.08 +ATOM 1107 NH1 ARG A 139 25.473 11.503 2.977 1.00 20.58 +ATOM 1108 NH2 ARG A 139 23.282 11.230 2.373 1.00 16.97 +ATOM 1109 N LYS A 140 25.890 6.026 -1.411 1.00 16.09 +ATOM 1110 CA LYS A 140 25.192 5.173 -2.374 1.00 20.00 +ATOM 1111 C LYS A 140 26.098 4.014 -2.808 1.00 21.76 +ATOM 1112 O LYS A 140 25.676 2.863 -2.836 1.00 14.42 +ATOM 1113 CB LYS A 140 24.790 5.986 -3.611 1.00 27.06 +ATOM 1114 CG LYS A 140 23.531 6.825 -3.426 1.00 45.99 +ATOM 1115 CD LYS A 140 23.084 7.513 -4.721 1.00 79.30 +ATOM 1116 CE LYS A 140 21.806 8.345 -4.551 1.00 85.35 +ATOM 1117 NZ LYS A 140 20.578 7.530 -4.323 1.00 82.64 +ATOM 1118 N ASP A 141 27.341 4.329 -3.160 1.00 13.76 +ATOM 1119 CA ASP A 141 28.285 3.302 -3.582 1.00 14.64 +ATOM 1120 C ASP A 141 28.650 2.361 -2.438 1.00 18.09 +ATOM 1121 O ASP A 141 28.698 1.146 -2.626 1.00 18.83 +ATOM 1122 CB ASP A 141 29.519 3.943 -4.215 1.00 17.81 +ATOM 1123 CG ASP A 141 29.258 4.435 -5.632 1.00 21.65 +ATOM 1124 OD1 ASP A 141 28.278 3.980 -6.249 1.00 22.33 +ATOM 1125 OD2 ASP A 141 30.014 5.288 -6.128 1.00 22.08 +ATOM 1126 N ILE A 142 28.849 2.907 -1.243 1.00 19.69 +ATOM 1127 CA ILE A 142 29.172 2.078 -0.082 1.00 20.48 +ATOM 1128 C ILE A 142 28.030 1.100 0.235 1.00 20.33 +ATOM 1129 O ILE A 142 28.283 -0.080 0.528 1.00 20.05 +ATOM 1130 CB ILE A 142 29.456 2.930 1.190 1.00 21.51 +ATOM 1131 CG1 ILE A 142 30.878 3.481 1.154 1.00 23.16 +ATOM 1132 CG2 ILE A 142 29.305 2.078 2.452 1.00 22.03 +ATOM 1133 CD1 ILE A 142 31.950 2.396 1.312 1.00 24.63 +ATOM 1134 N ALA A 143 26.786 1.591 0.204 1.00 19.87 +ATOM 1135 CA ALA A 143 25.639 0.732 0.505 1.00 20.12 +ATOM 1136 C ALA A 143 25.446 -0.353 -0.549 1.00 20.01 +ATOM 1137 O ALA A 143 25.058 -1.458 -0.215 1.00 20.33 +ATOM 1138 CB ALA A 143 24.379 1.531 0.717 1.00 19.82 +ATOM 1139 N ALA A 144 25.776 -0.058 -1.804 1.00 19.98 +ATOM 1140 CA ALA A 144 25.681 -1.066 -2.853 1.00 20.13 +ATOM 1141 C ALA A 144 26.718 -2.168 -2.538 1.00 20.63 +ATOM 1142 O ALA A 144 26.431 -3.366 -2.671 1.00 20.63 +ATOM 1143 CB ALA A 144 25.962 -0.444 -4.200 1.00 19.92 +ATOM 1144 N LYS A 145 27.908 -1.759 -2.090 1.00 14.94 +ATOM 1145 CA LYS A 145 28.961 -2.703 -1.733 1.00 18.47 +ATOM 1146 C LYS A 145 28.572 -3.526 -0.501 1.00 19.66 +ATOM 1147 O LYS A 145 28.871 -4.722 -0.426 1.00 17.53 +ATOM 1148 CB LYS A 145 30.280 -1.969 -1.501 1.00 17.80 +ATOM 1149 CG LYS A 145 31.042 -1.657 -2.758 1.00 36.20 +ATOM 1150 CD LYS A 145 30.105 -1.232 -3.900 1.00 73.26 +ATOM 1151 CE LYS A 145 30.617 -0.027 -4.660 1.00 63.31 +ATOM 1152 NZ LYS A 145 29.486 0.607 -5.400 1.00 26.86 +ATOM 1153 N TYR A 146 27.903 -2.885 0.455 1.00 19.77 +ATOM 1154 CA TYR A 146 27.428 -3.564 1.666 1.00 19.91 +ATOM 1155 C TYR A 146 26.536 -4.755 1.286 1.00 19.89 +ATOM 1156 O TYR A 146 26.667 -5.858 1.817 1.00 19.66 +ATOM 1157 CB TYR A 146 26.589 -2.598 2.503 1.00 20.59 +ATOM 1158 CG TYR A 146 27.342 -1.772 3.531 1.00 21.16 +ATOM 1159 CD1 TYR A 146 28.723 -1.572 3.455 1.00 20.53 +ATOM 1160 CD2 TYR A 146 26.653 -1.187 4.596 1.00 22.22 +ATOM 1161 CE1 TYR A 146 29.393 -0.808 4.424 1.00 20.93 +ATOM 1162 CE2 TYR A 146 27.311 -0.424 5.557 1.00 22.12 +ATOM 1163 CZ TYR A 146 28.666 -0.240 5.469 1.00 21.42 +ATOM 1164 OH TYR A 146 29.262 0.534 6.432 1.00 20.90 +ATOM 1165 N LYS A 147 25.611 -4.506 0.371 1.00 19.69 +ATOM 1166 CA LYS A 147 24.702 -5.535 -0.111 1.00 21.47 +ATOM 1167 C LYS A 147 25.451 -6.695 -0.780 1.00 18.52 +ATOM 1168 O LYS A 147 25.205 -7.858 -0.464 1.00 21.47 +ATOM 1169 CB LYS A 147 23.851 -4.999 -1.248 1.00 20.52 +ATOM 1170 CG LYS A 147 22.780 -6.032 -1.713 1.00 32.74 +ATOM 1171 CD LYS A 147 21.868 -6.449 -0.591 1.00 64.47 +ATOM 1172 CE LYS A 147 21.813 -7.966 -0.542 1.00 83.74 +ATOM 1173 NZ LYS A 147 20.667 -8.482 0.279 1.00 87.66 +ATOM 1174 N GLU A 148 26.410 -6.374 -1.654 1.00 19.36 +ATOM 1175 CA GLU A 148 27.194 -7.412 -2.326 1.00 21.36 +ATOM 1176 C GLU A 148 27.942 -8.261 -1.300 1.00 26.24 +ATOM 1177 O GLU A 148 28.101 -9.471 -1.484 1.00 21.22 +ATOM 1178 CB GLU A 148 28.203 -6.801 -3.310 1.00 16.10 +ATOM 1179 CG GLU A 148 27.596 -5.768 -4.234 1.00 36.64 +ATOM 1180 CD GLU A 148 28.298 -5.681 -5.588 1.00 49.34 +ATOM 1181 OE1 GLU A 148 29.500 -6.013 -5.660 1.00 47.38 +ATOM 1182 OE2 GLU A 148 27.646 -5.269 -6.574 1.00 59.66 +ATOM 1183 N LEU A 149 28.362 -7.623 -0.207 1.00 25.00 +ATOM 1184 CA LEU A 149 29.106 -8.294 0.852 1.00 25.80 +ATOM 1185 C LEU A 149 28.219 -9.028 1.854 1.00 26.62 +ATOM 1186 O LEU A 149 28.722 -9.698 2.749 1.00 26.63 +ATOM 1187 CB LEU A 149 30.013 -7.299 1.577 1.00 25.40 +ATOM 1188 CG LEU A 149 31.112 -6.629 0.750 1.00 25.18 +ATOM 1189 CD1 LEU A 149 31.646 -5.402 1.479 1.00 24.78 +ATOM 1190 CD2 LEU A 149 32.228 -7.599 0.472 1.00 24.81 +ATOM 1191 N GLY A 150 26.907 -8.890 1.717 1.00 27.83 +ATOM 1192 CA GLY A 150 26.003 -9.589 2.616 1.00 30.10 +ATOM 1193 C GLY A 150 25.544 -8.856 3.861 1.00 31.94 +ATOM 1194 O GLY A 150 24.929 -9.453 4.737 1.00 31.56 +ATOM 1195 N TYR A 151 25.821 -7.560 3.935 1.00 34.23 +ATOM 1196 CA TYR A 151 25.428 -6.776 5.085 1.00 36.68 +ATOM 1197 C TYR A 151 24.287 -5.834 4.754 1.00 38.75 +ATOM 1198 O TYR A 151 23.153 -6.046 5.173 1.00 39.40 +ATOM 1199 CB TYR A 151 26.624 -5.986 5.613 1.00 37.13 +ATOM 1200 CG TYR A 151 26.333 -5.123 6.825 1.00 37.85 +ATOM 1201 CD1 TYR A 151 25.648 -5.629 7.915 1.00 38.50 +ATOM 1202 CD2 TYR A 151 26.737 -3.793 6.870 1.00 38.39 +ATOM 1203 CE1 TYR A 151 25.363 -4.832 9.023 1.00 38.95 +ATOM 1204 CE2 TYR A 151 26.460 -2.985 7.972 1.00 38.63 +ATOM 1205 CZ TYR A 151 25.767 -3.512 9.042 1.00 39.03 +ATOM 1206 OH TYR A 151 25.416 -2.705 10.103 1.00 39.21 +ATOM 1207 N GLN A 152 24.585 -4.802 3.977 1.00 41.07 +ATOM 1208 CA GLN A 152 23.594 -3.777 3.632 1.00 43.96 +ATOM 1209 C GLN A 152 22.790 -3.325 4.860 1.00 45.06 +ATOM 1210 O GLN A 152 21.587 -3.090 4.787 1.00 45.47 +ATOM 1211 CB GLN A 152 22.653 -4.233 2.507 1.00 45.87 +ATOM 1212 CG GLN A 152 22.301 -3.101 1.523 1.00 54.47 +ATOM 1213 CD GLN A 152 20.862 -3.178 1.016 1.00 56.21 +ATOM 1214 OE1 GLN A 152 19.948 -3.574 1.733 1.00 52.86 +ATOM 1215 NE2 GLN A 152 20.674 -2.822 -0.246 1.00 71.86 +ATOM 1216 N GLY A 153 23.474 -3.227 5.994 1.00 45.98 +ATOM 1217 CA GLY A 153 22.818 -2.798 7.211 1.00 47.07 +ATOM 1218 C GLY A 153 22.695 -1.282 7.219 1.00 47.54 +ATOM 1219 O GLY A 153 21.870 -0.745 7.992 1.00 48.11 +ATOM 1220 OXT GLY A 153 23.431 -0.634 6.445 1.00 48.02 diff --git a/src/poli/tests/static_files_for_tests/2vad_A/wt_input_Repair.pdb b/src/poli/tests/static_files_for_tests/2vad_A/wt_input_Repair.pdb new file mode 100644 index 00000000..d93ce65b --- /dev/null +++ b/src/poli/tests/static_files_for_tests/2vad_A/wt_input_Repair.pdb @@ -0,0 +1,1738 @@ +FoldX generated pdb file + + +ATOM 0 N THR A 4 -5.673 19.906 -28.475 1.00 35.50 +ATOM 1 CA THR A 4 -4.866 19.249 -27.384 1.00 34.26 +ATOM 2 C THR A 4 -4.022 18.066 -27.914 1.00 33.95 +ATOM 3 O THR A 4 -3.431 17.300 -27.146 1.00 33.17 +ATOM 4 CB THR A 4 -5.777 18.855 -26.164 1.00 34.35 +ATOM 5 OG1 THR A 4 -6.662 17.783 -26.490 1.00 32.90 +ATOM 6 CG2 THR A 4 -6.603 20.042 -25.718 1.00 34.39 +ATOM 7 N GLU A 5 -3.919 17.976 -29.241 1.00 33.45 +ATOM 8 CA GLU A 5 -3.299 16.835 -29.908 1.00 34.11 +ATOM 9 C GLU A 5 -1.798 16.764 -29.665 1.00 32.73 +ATOM 10 O GLU A 5 -1.223 15.691 -29.738 1.00 33.56 +ATOM 11 CB GLU A 5 -3.566 16.879 -31.419 1.00 34.89 +ATOM 12 CG GLU A 5 -5.012 16.474 -31.801 1.00 37.26 +ATOM 13 CD GLU A 5 -6.014 17.617 -31.734 1.00 37.78 +ATOM 14 OE1 GLU A 5 -5.592 18.797 -31.619 1.00 43.92 +ATOM 15 OE2 GLU A 5 -7.238 17.325 -31.805 1.00 43.29 +ATOM 16 N ASP A 6 -1.173 17.904 -29.382 1.00 32.02 +ATOM 17 CA ASP A 6 0.269 17.947 -29.100 1.00 30.65 +ATOM 18 C ASP A 6 0.590 17.373 -27.711 1.00 29.34 +ATOM 19 O ASP A 6 1.615 16.719 -27.521 1.00 29.65 +ATOM 20 CB ASP A 6 0.812 19.375 -29.202 1.00 31.41 +ATOM 21 CG ASP A 6 2.244 19.483 -28.729 1.00 32.87 +ATOM 22 OD1 ASP A 6 3.147 19.108 -29.524 1.00 37.40 +ATOM 23 OD2 ASP A 6 2.465 19.911 -27.559 1.00 36.61 +ATOM 24 N VAL A 7 -0.296 17.605 -26.752 1.00 26.90 +ATOM 25 CA VAL A 7 -0.033 17.258 -25.356 1.00 26.05 +ATOM 26 C VAL A 7 -0.622 15.877 -25.028 1.00 24.72 +ATOM 27 O VAL A 7 0.051 15.028 -24.424 1.00 24.49 +ATOM 28 CB VAL A 7 -0.646 18.332 -24.423 1.00 26.72 +ATOM 29 CG1 VAL A 7 -0.156 18.163 -23.018 1.00 26.14 +ATOM 30 CG2 VAL A 7 -0.319 19.753 -24.938 1.00 28.10 +ATOM 31 N ILE A 8 -1.884 15.685 -25.415 1.00 22.51 +ATOM 32 CA ILE A 8 -2.620 14.452 -25.151 1.00 22.59 +ATOM 33 C ILE A 8 -2.685 13.687 -26.451 1.00 21.37 +ATOM 34 O ILE A 8 -3.419 14.073 -27.379 1.00 21.23 +ATOM 35 CB ILE A 8 -4.035 14.702 -24.598 1.00 22.21 +ATOM 36 CG1 ILE A 8 -3.929 15.446 -23.268 1.00 23.43 +ATOM 37 CG2 ILE A 8 -4.826 13.355 -24.437 1.00 22.97 +ATOM 38 CD1 ILE A 8 -5.209 15.596 -22.536 1.00 24.02 +ATOM 39 N LYS A 9 -1.894 12.631 -26.509 1.00 20.49 +ATOM 40 CA LYS A 9 -1.791 11.808 -27.712 1.00 20.33 +ATOM 41 C LYS A 9 -2.996 10.870 -27.822 1.00 20.16 +ATOM 42 O LYS A 9 -3.769 10.694 -26.876 1.00 17.86 +ATOM 43 CB LYS A 9 -0.488 11.032 -27.726 1.00 21.55 +ATOM 44 CG LYS A 9 0.767 11.915 -27.763 1.00 23.41 +ATOM 45 CD LYS A 9 0.755 12.817 -29.000 1.00 29.56 +ATOM 46 CE LYS A 9 1.929 13.770 -29.063 1.00 31.16 +ATOM 47 NZ LYS A 9 1.582 14.990 -29.807 1.00 35.42 +ATOM 48 N GLU A 10 -3.179 10.265 -28.989 1.00 19.03 +ATOM 49 CA GLU A 10 -4.296 9.355 -29.161 1.00 18.88 +ATOM 50 C GLU A 10 -4.163 8.065 -28.325 1.00 16.97 +ATOM 51 O GLU A 10 -5.169 7.378 -28.082 1.00 16.82 +ATOM 52 CB GLU A 10 -4.478 9.020 -30.648 1.00 18.45 +ATOM 53 CG GLU A 10 -4.612 10.224 -31.531 1.00 21.60 +ATOM 54 CD GLU A 10 -3.328 10.517 -32.314 1.00 25.14 +ATOM 55 OE1 GLU A 10 -2.260 10.070 -31.860 1.00 33.13 +ATOM 56 OE2 GLU A 10 -3.359 11.208 -33.366 1.00 33.60 +ATOM 57 N PHE A 11 -2.932 7.711 -27.932 1.00 16.09 +ATOM 58 CA PHE A 11 -2.716 6.628 -26.948 1.00 16.02 +ATOM 59 C PHE A 11 -1.965 7.269 -25.798 1.00 15.89 +ATOM 60 O PHE A 11 -0.949 7.973 -26.016 1.00 16.54 +ATOM 61 CB PHE A 11 -1.891 5.491 -27.561 1.00 16.37 +ATOM 62 CG PHE A 11 -1.772 4.298 -26.673 1.00 15.61 +ATOM 63 CD1 PHE A 11 -0.826 4.257 -25.677 1.00 18.08 +ATOM 64 CD2 PHE A 11 -2.614 3.205 -26.856 1.00 16.66 +ATOM 65 CE1 PHE A 11 -0.721 3.137 -24.855 1.00 19.11 +ATOM 66 CE2 PHE A 11 -2.536 2.105 -26.025 1.00 14.99 +ATOM 67 CZ PHE A 11 -1.582 2.071 -25.039 1.00 16.36 +ATOM 68 N MET A 12 -2.451 7.051 -24.568 1.00 14.44 +ATOM 69 CA MET A 12 -1.753 7.558 -23.369 1.00 14.97 +ATOM 70 C MET A 12 -1.784 6.541 -22.245 1.00 14.32 +ATOM 71 O MET A 12 -2.800 5.857 -22.041 1.00 15.01 +ATOM 72 CB MET A 12 -2.431 8.841 -22.860 1.00 14.88 +ATOM 73 CG MET A 12 -2.352 10.039 -23.768 1.00 16.12 +ATOM 74 SD MET A 12 -0.708 10.710 -23.931 1.00 18.67 +ATOM 75 CE MET A 12 -0.496 11.597 -22.393 1.00 16.91 +ATOM 76 N GLN A 13 -0.670 6.454 -21.524 1.00 14.23 +ATOM 77 CA GLN A 13 -0.567 5.633 -20.324 1.00 15.16 +ATOM 78 C GLN A 13 -0.649 6.477 -19.077 1.00 14.13 +ATOM 79 O GLN A 13 -0.421 7.688 -19.136 1.00 13.86 +ATOM 80 CB GLN A 13 0.745 4.865 -20.333 1.00 15.56 +ATOM 81 CG GLN A 13 1.954 5.757 -20.439 1.00 19.10 +ATOM 82 CD GLN A 13 3.237 4.928 -20.546 1.00 20.90 +ATOM 83 OE1 GLN A 13 3.251 3.910 -21.197 1.00 29.88 +ATOM 84 NE2 GLN A 13 4.294 5.365 -19.879 1.00 30.16 +ATOM 85 N PHE A 14 -1.008 5.819 -17.980 1.00 13.16 +ATOM 86 CA PHE A 14 -1.042 6.422 -16.662 1.00 13.81 +ATOM 87 C PHE A 14 -0.507 5.529 -15.573 1.00 13.73 +ATOM 88 O PHE A 14 -0.490 4.312 -15.692 1.00 13.33 +ATOM 89 CB PHE A 14 -2.456 6.938 -16.304 1.00 14.53 +ATOM 90 CG PHE A 14 -3.523 5.905 -16.015 1.00 13.81 +ATOM 91 CD1 PHE A 14 -3.690 5.359 -14.733 1.00 12.41 +ATOM 92 CD2 PHE A 14 -4.505 5.658 -16.959 1.00 16.02 +ATOM 93 CE1 PHE A 14 -4.747 4.484 -14.455 1.00 15.97 +ATOM 94 CE2 PHE A 14 -5.555 4.808 -16.675 1.00 17.68 +ATOM 95 CZ PHE A 14 -5.666 4.223 -15.433 1.00 16.40 +ATOM 96 N LYS A 15 -0.049 6.182 -14.508 1.00 13.76 +ATOM 97 CA LYS A 15 0.319 5.496 -13.271 1.00 14.73 +ATOM 98 C LYS A 15 -0.520 6.083 -12.143 1.00 14.11 +ATOM 99 O LYS A 15 -0.787 7.259 -12.169 1.00 13.65 +ATOM 100 CB LYS A 15 1.798 5.681 -12.957 1.00 15.93 +ATOM 101 CG LYS A 15 2.731 5.379 -14.149 1.00 19.43 +ATOM 102 CD LYS A 15 4.116 5.127 -13.652 1.00 20.73 +ATOM 103 CE LYS A 15 4.838 6.407 -13.327 1.00 25.46 +ATOM 104 NZ LYS A 15 6.307 6.203 -13.578 1.00 28.77 +ATOM 105 N VAL A 16 -0.947 5.248 -11.206 1.00 13.48 +ATOM 106 CA VAL A 16 -1.786 5.680 -10.067 1.00 12.74 +ATOM 107 C VAL A 16 -1.345 5.049 -8.754 1.00 12.04 +ATOM 108 O VAL A 16 -0.918 3.911 -8.698 1.00 12.74 +ATOM 109 CB VAL A 16 -3.304 5.392 -10.359 1.00 12.73 +ATOM 110 CG1 VAL A 16 -3.554 3.904 -10.602 1.00 14.00 +ATOM 111 CG2 VAL A 16 -4.167 5.914 -9.272 1.00 13.02 +ATOM 112 N ARG A 17 -1.425 5.850 -7.703 1.00 12.73 +ATOM 113 CA ARG A 17 -1.224 5.389 -6.340 1.00 13.50 +ATOM 114 C ARG A 17 -2.350 5.941 -5.492 1.00 12.71 +ATOM 115 O ARG A 17 -2.698 7.117 -5.596 1.00 12.50 +ATOM 116 CB ARG A 17 0.108 5.899 -5.810 1.00 15.30 +ATOM 117 CG ARG A 17 0.243 7.385 -5.916 1.00 16.66 +ATOM 118 CD ARG A 17 1.639 7.802 -6.382 1.00 21.42 +ATOM 119 NE ARG A 17 2.616 7.611 -5.326 1.00 27.78 +ATOM 120 CZ ARG A 17 3.923 7.755 -5.497 1.00 29.31 +ATOM 121 NH1 ARG A 17 4.411 8.077 -6.678 1.00 31.60 +ATOM 122 NH2 ARG A 17 4.743 7.582 -4.470 1.00 32.32 +ATOM 123 N MET A 18 -2.902 5.081 -4.646 1.00 13.11 +ATOM 124 CA MET A 18 -3.907 5.424 -3.681 1.00 13.47 +ATOM 125 C MET A 18 -3.504 5.032 -2.281 1.00 14.23 +ATOM 126 O MET A 18 -2.970 3.960 -2.065 1.00 14.23 +ATOM 127 CB MET A 18 -5.219 4.714 -4.024 1.00 13.07 +ATOM 128 CG MET A 18 -6.265 4.812 -2.947 1.00 14.58 +ATOM 129 SD MET A 18 -7.789 3.830 -3.209 1.00 16.74 +ATOM 130 CE MET A 18 -8.524 4.743 -4.535 1.00 14.43 +ATOM 131 N GLU A 19 -3.756 5.944 -1.341 1.00 14.22 +ATOM 132 CA GLU A 19 -3.619 5.670 0.090 1.00 15.17 +ATOM 133 C GLU A 19 -5.006 5.884 0.644 1.00 14.21 +ATOM 134 O GLU A 19 -5.680 6.863 0.310 1.00 14.05 +ATOM 135 CB GLU A 19 -2.634 6.611 0.779 1.00 15.82 +ATOM 136 CG GLU A 19 -1.185 6.212 0.551 1.00 18.06 +ATOM 137 CD GLU A 19 -0.199 7.187 1.156 1.00 20.50 +ATOM 138 OE1 GLU A 19 -0.521 7.811 2.185 1.00 21.28 +ATOM 139 OE2 GLU A 19 0.907 7.303 0.562 1.00 25.54 +ATOM 140 N GLY A 20 -5.455 4.981 1.492 1.00 13.96 +ATOM 141 CA GLY A 20 -6.853 5.079 1.922 1.00 15.40 +ATOM 142 C GLY A 20 -7.156 4.361 3.206 1.00 14.62 +ATOM 143 O GLY A 20 -6.355 3.588 3.689 1.00 14.38 +ATOM 144 N SER A 21 -8.355 4.602 3.723 1.00 14.80 +ATOM 145 CA SER A 21 -8.891 3.752 4.756 1.00 14.02 +ATOM 146 C SER A 21 -10.392 3.599 4.596 1.00 13.86 +ATOM 147 O SER A 21 -11.063 4.493 4.080 1.00 14.01 +ATOM 148 CB SER A 21 -8.562 4.256 6.179 1.00 15.55 +ATOM 149 OG SER A 21 -7.211 4.154 6.465 1.00 16.08 +ATOM 150 N VAL A 22 -10.892 2.455 5.052 1.00 14.18 +ATOM 151 CA VAL A 22 -12.328 2.202 5.128 1.00 14.74 +ATOM 152 C VAL A 22 -12.635 1.682 6.532 1.00 13.49 +ATOM 153 O VAL A 22 -12.064 0.652 6.932 1.00 14.91 +ATOM 154 CB VAL A 22 -12.762 1.155 4.093 1.00 15.00 +ATOM 155 CG1 VAL A 22 -14.236 0.766 4.295 1.00 15.59 +ATOM 156 CG2 VAL A 22 -12.567 1.702 2.687 1.00 16.67 +ATOM 157 N ASN A 23 -13.494 2.407 7.270 1.00 14.81 +ATOM 158 CA ASN A 23 -13.828 2.069 8.671 1.00 15.70 +ATOM 159 C ASN A 23 -12.537 1.817 9.472 1.00 16.54 +ATOM 160 O ASN A 23 -12.463 0.919 10.331 1.00 16.96 +ATOM 161 CB ASN A 23 -14.740 0.845 8.750 1.00 15.89 +ATOM 162 CG ASN A 23 -16.086 1.039 8.068 1.00 16.71 +ATOM 163 OD1 ASN A 23 -16.328 1.996 7.350 1.00 14.50 +ATOM 164 ND2 ASN A 23 -17.001 0.119 8.353 1.00 16.38 +ATOM 165 N GLY A 24 -11.527 2.621 9.206 1.00 16.07 +ATOM 166 CA GLY A 24 -10.295 2.560 9.970 1.00 16.50 +ATOM 167 C GLY A 24 -9.245 1.662 9.391 1.00 17.09 +ATOM 168 O GLY A 24 -8.110 1.685 9.842 1.00 17.52 +ATOM 169 N HIS A 25 -9.604 0.827 8.422 1.00 17.11 +ATOM 170 CA HIS A 25 -8.671 -0.117 7.856 1.00 16.24 +ATOM 171 C HIS A 25 -7.803 0.536 6.771 1.00 16.04 +ATOM 172 O HIS A 25 -8.309 0.904 5.707 1.00 14.12 +ATOM 173 CB HIS A 25 -9.398 -1.295 7.230 1.00 16.08 +ATOM 174 CG HIS A 25 -8.466 -2.303 6.638 1.00 17.73 +ATOM 175 ND1 HIS A 25 -7.851 -3.298 7.377 1.00 22.05 +ATOM 176 CD2 HIS A 25 -8.039 -2.463 5.368 1.00 17.59 +ATOM 177 CE1 HIS A 25 -7.067 -4.008 6.585 1.00 20.59 +ATOM 178 NE2 HIS A 25 -7.183 -3.541 5.354 1.00 18.74 +ATOM 179 N TYR A 26 -6.498 0.697 7.027 1.00 15.30 +ATOM 180 CA TYR A 26 -5.592 1.362 6.082 1.00 14.93 +ATOM 181 C TYR A 26 -5.157 0.438 4.959 1.00 14.59 +ATOM 182 O TYR A 26 -4.968 -0.762 5.177 1.00 15.16 +ATOM 183 CB TYR A 26 -4.322 1.871 6.831 1.00 15.32 +ATOM 184 CG TYR A 26 -3.360 2.627 5.941 1.00 15.14 +ATOM 185 CD1 TYR A 26 -3.695 3.890 5.453 1.00 14.55 +ATOM 186 CD2 TYR A 26 -2.153 2.092 5.558 1.00 15.44 +ATOM 187 CE1 TYR A 26 -2.888 4.569 4.624 1.00 16.11 +ATOM 188 CE2 TYR A 26 -1.329 2.785 4.715 1.00 18.22 +ATOM 189 CZ TYR A 26 -1.710 4.042 4.265 1.00 15.64 +ATOM 190 OH TYR A 26 -0.926 4.816 3.411 1.00 20.89 +ATOM 191 N PHE A 27 -4.998 0.992 3.757 1.00 14.41 +ATOM 192 CA PHE A 27 -4.458 0.224 2.648 1.00 13.90 +ATOM 193 C PHE A 27 -3.796 1.152 1.654 1.00 13.68 +ATOM 194 O PHE A 27 -4.003 2.362 1.672 1.00 12.47 +ATOM 195 CB PHE A 27 -5.588 -0.555 1.937 1.00 14.96 +ATOM 196 CG PHE A 27 -6.640 0.323 1.386 1.00 14.10 +ATOM 197 CD1 PHE A 27 -6.589 0.727 0.061 1.00 15.87 +ATOM 198 CD2 PHE A 27 -7.665 0.813 2.200 1.00 17.75 +ATOM 199 CE1 PHE A 27 -7.550 1.560 -0.434 1.00 17.48 +ATOM 200 CE2 PHE A 27 -8.605 1.669 1.716 1.00 15.67 +ATOM 201 CZ PHE A 27 -8.563 2.045 0.412 1.00 16.60 +ATOM 202 N GLU A 28 -3.008 0.558 0.772 1.00 14.19 +ATOM 203 CA GLU A 28 -2.388 1.272 -0.332 1.00 15.25 +ATOM 204 C GLU A 28 -2.522 0.412 -1.564 1.00 14.67 +ATOM 205 O GLU A 28 -2.494 -0.822 -1.480 1.00 13.83 +ATOM 206 CB GLU A 28 -0.908 1.581 -0.045 1.00 16.62 +ATOM 207 CG GLU A 28 -0.712 2.430 1.178 1.00 18.02 +ATOM 208 CD GLU A 28 0.771 2.686 1.529 1.00 19.87 +ATOM 209 OE1 GLU A 28 1.641 2.615 0.620 1.00 28.39 +ATOM 210 OE2 GLU A 28 1.077 2.933 2.722 1.00 23.81 +ATOM 211 N ILE A 29 -2.711 1.074 -2.702 1.00 14.77 +ATOM 212 CA ILE A 29 -2.865 0.430 -4.001 1.00 14.63 +ATOM 213 C ILE A 29 -2.026 1.196 -5.001 1.00 14.40 +ATOM 214 O ILE A 29 -1.996 2.422 -4.990 1.00 14.23 +ATOM 215 CB ILE A 29 -4.345 0.472 -4.417 1.00 15.59 +ATOM 216 CG1 ILE A 29 -5.145 -0.455 -3.489 1.00 17.58 +ATOM 217 CG2 ILE A 29 -4.547 0.076 -5.870 1.00 15.55 +ATOM 218 CD1 ILE A 29 -6.604 -0.348 -3.623 1.00 17.27 +ATOM 219 N GLU A 30 -1.338 0.455 -5.861 1.00 13.59 +ATOM 220 CA GLU A 30 -0.601 1.005 -6.977 1.00 16.08 +ATOM 221 C GLU A 30 -1.058 0.350 -8.244 1.00 15.30 +ATOM 222 O GLU A 30 -1.340 -0.848 -8.264 1.00 17.09 +ATOM 223 CB GLU A 30 0.891 0.724 -6.810 1.00 16.00 +ATOM 224 CG GLU A 30 1.694 1.928 -6.520 1.00 20.79 +ATOM 225 CD GLU A 30 3.103 1.743 -6.995 1.00 23.29 +ATOM 226 OE1 GLU A 30 3.296 1.418 -8.195 1.00 34.54 +ATOM 227 OE2 GLU A 30 4.005 1.889 -6.175 1.00 31.33 +ATOM 228 N GLY A 31 -1.089 1.114 -9.312 1.00 13.54 +ATOM 229 CA GLY A 31 -1.507 0.562 -10.599 1.00 14.39 +ATOM 230 C GLY A 31 -1.028 1.343 -11.798 1.00 14.08 +ATOM 231 O GLY A 31 -0.385 2.409 -11.686 1.00 13.17 +ATOM 232 N GLU A 32 -1.362 0.792 -12.957 1.00 14.78 +ATOM 233 CA GLU A 32 -1.004 1.373 -14.222 1.00 16.32 +ATOM 234 C GLU A 32 -2.164 1.163 -15.145 1.00 15.46 +ATOM 235 O GLU A 32 -2.899 0.196 -15.019 1.00 17.22 +ATOM 236 CB GLU A 32 0.205 0.651 -14.820 1.00 17.89 +ATOM 237 CG GLU A 32 1.435 1.470 -14.746 1.00 21.42 +ATOM 238 CD GLU A 32 2.699 0.634 -14.840 1.00 23.49 +ATOM 239 OE1 GLU A 32 2.844 -0.345 -14.072 1.00 29.67 +ATOM 240 OE2 GLU A 32 3.535 1.007 -15.680 1.00 33.34 +ATOM 241 N GLY A 33 -2.323 2.069 -16.082 1.00 14.63 +ATOM 242 CA GLY A 33 -3.401 1.997 -17.053 1.00 15.77 +ATOM 243 C GLY A 33 -3.021 2.594 -18.387 1.00 15.40 +ATOM 244 O GLY A 33 -1.941 3.153 -18.575 1.00 15.17 +ATOM 245 N GLU A 34 -3.902 2.439 -19.349 1.00 15.86 +ATOM 246 CA GLU A 34 -3.676 2.995 -20.663 1.00 15.67 +ATOM 247 C GLU A 34 -5.007 3.061 -21.390 1.00 14.22 +ATOM 248 O GLU A 34 -6.010 2.467 -20.995 1.00 15.50 +ATOM 249 CB GLU A 34 -2.679 2.160 -21.469 1.00 16.61 +ATOM 250 CG GLU A 34 -3.233 0.856 -21.981 1.00 19.34 +ATOM 251 CD GLU A 34 -2.141 -0.135 -22.340 1.00 21.18 +ATOM 252 OE1 GLU A 34 -1.151 -0.207 -21.597 1.00 29.91 +ATOM 253 OE2 GLU A 34 -2.289 -0.813 -23.364 1.00 29.36 +ATOM 254 N GLY A 35 -5.020 3.837 -22.452 1.00 13.60 +ATOM 255 CA GLY A 35 -6.227 4.005 -23.205 1.00 13.81 +ATOM 256 C GLY A 35 -6.122 4.998 -24.323 1.00 13.78 +ATOM 257 O GLY A 35 -5.024 5.505 -24.651 1.00 13.33 +ATOM 258 N LYS A 36 -7.289 5.260 -24.902 1.00 14.60 +ATOM 259 CA LYS A 36 -7.413 6.136 -26.071 1.00 15.24 +ATOM 260 C LYS A 36 -8.249 7.343 -25.632 1.00 14.45 +ATOM 261 O LYS A 36 -9.468 7.232 -25.564 1.00 14.35 +ATOM 262 CB LYS A 36 -8.107 5.365 -27.174 1.00 16.21 +ATOM 263 CG LYS A 36 -7.265 4.257 -27.724 1.00 19.14 +ATOM 264 CD LYS A 36 -7.807 2.920 -27.322 1.00 21.19 +ATOM 265 CE LYS A 36 -9.028 2.480 -28.138 1.00 27.20 +ATOM 266 NZ LYS A 36 -9.671 1.306 -27.572 1.00 29.05 +ATOM 267 N PRO A 37 -7.594 8.453 -25.282 1.00 14.66 +ATOM 268 CA PRO A 37 -8.370 9.558 -24.668 1.00 14.55 +ATOM 269 C PRO A 37 -9.504 10.106 -25.522 1.00 15.07 +ATOM 270 O PRO A 37 -10.513 10.591 -24.965 1.00 14.64 +ATOM 271 CB PRO A 37 -7.308 10.620 -24.418 1.00 14.79 +ATOM 272 CG PRO A 37 -6.042 9.788 -24.206 1.00 14.86 +ATOM 273 CD PRO A 37 -6.138 8.735 -25.243 1.00 14.04 +ATOM 274 N TYR A 38 -9.312 10.090 -26.849 1.00 15.57 +ATOM 275 CA TYR A 38 -10.304 10.686 -27.765 1.00 16.24 +ATOM 276 C TYR A 38 -11.434 9.722 -28.115 1.00 17.02 +ATOM 277 O TYR A 38 -12.462 10.117 -28.691 1.00 19.05 +ATOM 278 CB TYR A 38 -9.628 11.240 -29.017 1.00 17.55 +ATOM 279 CG TYR A 38 -8.647 12.321 -28.669 1.00 14.53 +ATOM 280 CD1 TYR A 38 -7.305 12.023 -28.501 1.00 17.60 +ATOM 281 CD2 TYR A 38 -9.046 13.636 -28.481 1.00 15.79 +ATOM 282 CE1 TYR A 38 -6.384 13.011 -28.171 1.00 18.50 +ATOM 283 CE2 TYR A 38 -8.130 14.628 -28.148 1.00 17.30 +ATOM 284 CZ TYR A 38 -6.807 14.330 -27.996 1.00 19.01 +ATOM 285 OH TYR A 38 -5.878 15.328 -27.651 1.00 21.75 +ATOM 286 N GLU A 39 -11.260 8.450 -27.788 1.00 16.65 +ATOM 287 CA GLU A 39 -12.291 7.452 -28.006 1.00 16.86 +ATOM 288 C GLU A 39 -13.045 7.097 -26.721 1.00 16.58 +ATOM 289 O GLU A 39 -14.070 6.385 -26.768 1.00 16.24 +ATOM 290 CB GLU A 39 -11.694 6.192 -28.625 1.00 19.07 +ATOM 291 CG GLU A 39 -10.873 6.499 -29.874 1.00 23.31 +ATOM 292 CD GLU A 39 -10.780 5.263 -30.798 1.00 31.45 +ATOM 293 OE1 GLU A 39 -11.828 4.632 -31.100 1.00 37.36 +ATOM 294 OE2 GLU A 39 -9.661 4.955 -31.276 1.00 40.15 +ATOM 295 N GLY A 40 -12.525 7.563 -25.597 1.00 15.92 +ATOM 296 CA GLY A 40 -13.179 7.400 -24.302 1.00 14.90 +ATOM 297 C GLY A 40 -12.986 6.025 -23.701 1.00 15.18 +ATOM 298 O GLY A 40 -13.794 5.622 -22.899 1.00 14.60 +ATOM 299 N THR A 41 -11.945 5.296 -24.084 1.00 14.17 +ATOM 300 CA THR A 41 -11.766 3.944 -23.568 1.00 14.66 +ATOM 301 C THR A 41 -10.444 3.817 -22.830 1.00 13.19 +ATOM 302 O THR A 41 -9.452 4.457 -23.187 1.00 14.15 +ATOM 303 CB THR A 41 -11.853 2.904 -24.694 1.00 15.51 +ATOM 304 OG1 THR A 41 -10.857 3.164 -25.665 1.00 17.78 +ATOM 305 CG2 THR A 41 -13.241 2.928 -25.329 1.00 16.21 +ATOM 306 N GLN A 42 -10.437 3.006 -21.753 1.00 14.06 +ATOM 307 CA GLN A 42 -9.217 2.784 -20.989 1.00 14.33 +ATOM 308 C GLN A 42 -9.285 1.531 -20.162 1.00 14.25 +ATOM 309 O GLN A 42 -10.362 1.067 -19.820 1.00 14.40 +ATOM 310 CB GLN A 42 -8.970 3.965 -20.052 1.00 13.07 +ATOM 311 CG GLN A 42 -10.110 4.243 -19.122 1.00 14.83 +ATOM 312 CD GLN A 42 -9.805 5.331 -18.147 1.00 15.88 +ATOM 313 OE1 GLN A 42 -8.707 5.354 -17.515 1.00 17.41 +ATOM 314 NE2 GLN A 42 -10.775 6.227 -17.968 1.00 16.33 +ATOM 315 N THR A 43 -8.116 1.005 -19.815 1.00 14.37 +ATOM 316 CA THR A 43 -7.973 -0.157 -18.929 1.00 14.44 +ATOM 317 C THR A 43 -7.037 0.204 -17.797 1.00 15.35 +ATOM 318 O THR A 43 -6.161 1.065 -17.977 1.00 16.05 +ATOM 319 CB THR A 43 -7.329 -1.354 -19.639 1.00 14.99 +ATOM 320 OG1 THR A 43 -7.108 -2.416 -18.690 1.00 15.42 +ATOM 321 CG2 THR A 43 -6.022 -0.944 -20.287 1.00 14.99 +ATOM 322 N ALA A 44 -7.209 -0.436 -16.650 1.00 14.43 +ATOM 323 CA ALA A 44 -6.292 -0.261 -15.530 1.00 14.02 +ATOM 324 C ALA A 44 -6.032 -1.632 -14.919 1.00 14.31 +ATOM 325 O ALA A 44 -6.910 -2.485 -14.892 1.00 13.45 +ATOM 326 CB ALA A 44 -6.850 0.678 -14.476 1.00 13.91 +ATOM 327 N LYS A 45 -4.829 -1.804 -14.371 1.00 14.17 +ATOM 328 CA LYS A 45 -4.520 -2.948 -13.532 1.00 14.49 +ATOM 329 C LYS A 45 -3.996 -2.409 -12.199 1.00 12.77 +ATOM 330 O LYS A 45 -3.068 -1.607 -12.167 1.00 12.70 +ATOM 331 CB LYS A 45 -3.466 -3.828 -14.173 1.00 15.82 +ATOM 332 CG LYS A 45 -3.518 -5.275 -13.721 1.00 17.96 +ATOM 333 CD LYS A 45 -2.613 -5.544 -12.506 1.00 20.18 +ATOM 334 CE LYS A 45 -1.148 -5.391 -12.861 1.00 24.31 +ATOM 335 NZ LYS A 45 -0.690 -6.389 -13.926 1.00 26.10 +ATOM 336 N LEU A 46 -4.634 -2.831 -11.118 1.00 13.05 +ATOM 337 CA LEU A 46 -4.338 -2.372 -9.762 1.00 13.43 +ATOM 338 C LEU A 46 -3.813 -3.521 -8.915 1.00 14.37 +ATOM 339 O LEU A 46 -4.295 -4.659 -8.993 1.00 12.99 +ATOM 340 CB LEU A 46 -5.599 -1.832 -9.100 1.00 13.84 +ATOM 341 CG LEU A 46 -6.259 -0.614 -9.749 1.00 13.39 +ATOM 342 CD1 LEU A 46 -5.289 0.432 -10.246 1.00 15.75 +ATOM 343 CD2 LEU A 46 -7.218 -1.031 -10.837 1.00 13.34 +ATOM 344 N GLN A 47 -2.890 -3.192 -8.027 1.00 15.54 +ATOM 345 CA GLN A 47 -2.421 -4.158 -7.043 1.00 15.77 +ATOM 346 C GLN A 47 -2.490 -3.579 -5.651 1.00 14.61 +ATOM 347 O GLN A 47 -2.076 -2.447 -5.432 1.00 15.68 +ATOM 348 CB GLN A 47 -0.965 -4.511 -7.350 1.00 16.73 +ATOM 349 CG GLN A 47 -0.170 -5.106 -6.200 1.00 20.32 +ATOM 350 CD GLN A 47 -0.316 -6.621 -6.134 1.00 24.02 +ATOM 351 OE1 GLN A 47 0.052 -7.345 -7.077 1.00 33.21 +ATOM 352 NE2 GLN A 47 -0.883 -7.119 -5.017 1.00 31.49 +ATOM 353 N VAL A 48 -3.024 -4.332 -4.695 1.00 14.48 +ATOM 354 CA VAL A 48 -3.002 -3.928 -3.299 1.00 15.13 +ATOM 355 C VAL A 48 -1.618 -4.178 -2.743 1.00 16.91 +ATOM 356 O VAL A 48 -1.162 -5.328 -2.744 1.00 18.58 +ATOM 357 CB VAL A 48 -4.075 -4.675 -2.467 1.00 14.72 +ATOM 358 CG1 VAL A 48 -4.045 -4.218 -1.025 1.00 15.20 +ATOM 359 CG2 VAL A 48 -5.463 -4.459 -3.071 1.00 15.13 +ATOM 360 N THR A 49 -0.948 -3.100 -2.321 1.00 16.83 +ATOM 361 CA THR A 49 0.442 -3.190 -1.851 1.00 17.30 +ATOM 362 C THR A 49 0.571 -3.119 -0.328 1.00 18.17 +ATOM 363 O THR A 49 1.606 -3.497 0.214 1.00 19.35 +ATOM 364 CB THR A 49 1.295 -2.102 -2.492 1.00 17.49 +ATOM 365 OG1 THR A 49 2.648 -2.280 -2.073 1.00 20.76 +ATOM 366 CG2 THR A 49 0.800 -0.744 -2.093 1.00 18.28 +ATOM 367 N LYS A 50 -0.459 -2.642 0.352 1.00 17.58 +ATOM 368 CA LYS A 50 -0.504 -2.626 1.831 1.00 17.92 +ATOM 369 C LYS A 50 -1.954 -2.810 2.266 1.00 16.93 +ATOM 370 O LYS A 50 -2.876 -2.335 1.580 1.00 14.93 +ATOM 371 CB LYS A 50 -0.020 -1.313 2.395 1.00 19.65 +ATOM 372 CG LYS A 50 1.370 -0.912 2.038 1.00 21.97 +ATOM 373 CD LYS A 50 2.330 -1.568 3.039 1.00 23.11 +ATOM 374 CE LYS A 50 3.772 -1.643 2.593 1.00 25.91 +ATOM 375 NZ LYS A 50 4.024 -2.817 1.698 1.00 26.12 +ATOM 376 N GLY A 51 -2.153 -3.505 3.386 1.00 16.55 +ATOM 377 CA GLY A 51 -3.486 -3.596 3.983 1.00 16.98 +ATOM 378 C GLY A 51 -4.342 -4.707 3.378 1.00 16.39 +ATOM 379 O GLY A 51 -5.533 -4.859 3.700 1.00 17.24 +ATOM 380 N GLY A 52 -3.748 -5.511 2.524 1.00 17.99 +ATOM 381 CA GLY A 52 -4.456 -6.605 1.864 1.00 17.24 +ATOM 382 C GLY A 52 -4.368 -7.927 2.616 1.00 18.96 +ATOM 383 O GLY A 52 -3.457 -8.130 3.442 1.00 20.16 +ATOM 384 N PRO A 53 -5.301 -8.847 2.328 1.00 19.43 +ATOM 385 CA PRO A 53 -6.480 -8.645 1.489 1.00 18.55 +ATOM 386 C PRO A 53 -7.482 -7.705 2.130 1.00 18.99 +ATOM 387 O PRO A 53 -7.620 -7.681 3.347 1.00 18.92 +ATOM 388 CB PRO A 53 -7.078 -10.044 1.387 1.00 19.90 +ATOM 389 CG PRO A 53 -5.910 -10.910 1.313 1.00 20.53 +ATOM 390 CD PRO A 53 -5.071 -10.488 2.480 1.00 19.20 +ATOM 391 N LEU A 54 -8.198 -6.939 1.306 1.00 17.39 +ATOM 392 CA LEU A 54 -9.070 -5.893 1.843 1.00 17.31 +ATOM 393 C LEU A 54 -10.325 -6.530 2.405 1.00 16.78 +ATOM 394 O LEU A 54 -10.900 -7.434 1.778 1.00 17.23 +ATOM 395 CB LEU A 54 -9.459 -4.919 0.742 1.00 16.58 +ATOM 396 CG LEU A 54 -8.322 -4.231 -0.037 1.00 16.49 +ATOM 397 CD1 LEU A 54 -8.821 -3.480 -1.326 1.00 17.01 +ATOM 398 CD2 LEU A 54 -7.483 -3.313 0.830 1.00 18.73 +ATOM 399 N PRO A 55 -10.751 -6.096 3.579 1.00 16.65 +ATOM 400 CA PRO A 55 -11.963 -6.670 4.182 1.00 17.92 +ATOM 401 C PRO A 55 -13.252 -5.949 3.826 1.00 17.73 +ATOM 402 O PRO A 55 -14.167 -5.875 4.667 1.00 19.24 +ATOM 403 CB PRO A 55 -11.686 -6.503 5.668 1.00 18.80 +ATOM 404 CG PRO A 55 -11.003 -5.207 5.764 1.00 19.62 +ATOM 405 CD PRO A 55 -10.174 -5.039 4.508 1.00 18.38 +ATOM 406 N PHE A 56 -13.321 -5.388 2.624 1.00 16.23 +ATOM 407 CA PHE A 56 -14.479 -4.649 2.148 1.00 15.92 +ATOM 408 C PHE A 56 -14.543 -4.773 0.638 1.00 15.49 +ATOM 409 O PHE A 56 -13.584 -5.190 -0.010 1.00 15.45 +ATOM 410 CB PHE A 56 -14.414 -3.185 2.537 1.00 16.21 +ATOM 411 CG PHE A 56 -13.167 -2.476 2.048 1.00 15.71 +ATOM 412 CD1 PHE A 56 -13.107 -1.951 0.771 1.00 15.96 +ATOM 413 CD2 PHE A 56 -12.068 -2.267 2.882 1.00 14.91 +ATOM 414 CE1 PHE A 56 -11.972 -1.301 0.309 1.00 15.46 +ATOM 415 CE2 PHE A 56 -10.945 -1.616 2.412 1.00 12.72 +ATOM 416 CZ PHE A 56 -10.900 -1.127 1.130 1.00 15.08 +ATOM 417 N ALA A 57 -15.689 -4.391 0.077 1.00 15.40 +ATOM 418 CA ALA A 57 -15.901 -4.520 -1.357 1.00 15.09 +ATOM 419 C ALA A 57 -14.958 -3.661 -2.213 1.00 14.28 +ATOM 420 O ALA A 57 -14.913 -2.424 -2.042 1.00 13.62 +ATOM 421 CB ALA A 57 -17.316 -4.174 -1.682 1.00 15.01 +ATOM 422 N TRP A 58 -14.287 -4.290 -3.193 1.00 14.57 +ATOM 423 CA TRP A 58 -13.490 -3.556 -4.177 1.00 13.99 +ATOM 424 C TRP A 58 -14.257 -2.442 -4.853 1.00 13.73 +ATOM 425 O TRP A 58 -13.726 -1.388 -5.164 1.00 13.20 +ATOM 426 CB TRP A 58 -12.945 -4.509 -5.242 1.00 14.85 +ATOM 427 CG TRP A 58 -12.082 -3.798 -6.214 1.00 14.27 +ATOM 428 CD1 TRP A 58 -12.462 -3.253 -7.387 1.00 15.26 +ATOM 429 CD2 TRP A 58 -10.688 -3.489 -6.062 1.00 11.15 +ATOM 430 NE1 TRP A 58 -11.398 -2.612 -7.986 1.00 14.73 +ATOM 431 CE2 TRP A 58 -10.297 -2.751 -7.188 1.00 13.14 +ATOM 432 CE3 TRP A 58 -9.729 -3.786 -5.095 1.00 14.64 +ATOM 433 CZ2 TRP A 58 -8.992 -2.308 -7.363 1.00 15.99 +ATOM 434 CZ3 TRP A 58 -8.441 -3.338 -5.281 1.00 15.55 +ATOM 435 CH2 TRP A 58 -8.091 -2.605 -6.389 1.00 15.62 +ATOM 436 N ASP A 59 -15.527 -2.675 -5.124 1.00 12.24 +ATOM 437 CA ASP A 59 -16.315 -1.764 -5.930 1.00 13.68 +ATOM 438 C ASP A 59 -16.276 -0.319 -5.414 1.00 13.26 +ATOM 439 O ASP A 59 -16.405 0.598 -6.202 1.00 13.81 +ATOM 440 CB ASP A 59 -17.769 -2.195 -5.982 1.00 12.98 +ATOM 441 CG ASP A 59 -18.006 -3.442 -6.850 1.00 15.07 +ATOM 442 OD1 ASP A 59 -17.408 -3.576 -7.933 1.00 15.73 +ATOM 443 OD2 ASP A 59 -18.892 -4.234 -6.441 1.00 14.06 +ATOM 444 N ILE A 60 -16.129 -0.104 -4.103 1.00 12.71 +ATOM 445 CA ILE A 60 -16.168 1.326 -3.682 1.00 12.97 +ATOM 446 C ILE A 60 -14.909 2.089 -4.106 1.00 13.13 +ATOM 447 O ILE A 60 -14.933 3.298 -4.179 1.00 12.80 +ATOM 448 CB ILE A 60 -16.423 1.506 -2.199 1.00 12.63 +ATOM 449 CG1 ILE A 60 -15.275 0.967 -1.350 1.00 13.44 +ATOM 450 CG2 ILE A 60 -17.742 0.825 -1.813 1.00 13.68 +ATOM 451 CD1 ILE A 60 -15.378 1.316 0.142 1.00 14.03 +ATOM 452 N LEU A 61 -13.836 1.354 -4.419 1.00 12.64 +ATOM 453 CA LEU A 61 -12.583 1.916 -4.906 1.00 12.58 +ATOM 454 C LEU A 61 -12.548 2.157 -6.414 1.00 13.82 +ATOM 455 O LEU A 61 -11.793 3.043 -6.890 1.00 14.22 +ATOM 456 CB LEU A 61 -11.423 0.964 -4.548 1.00 12.95 +ATOM 457 CG LEU A 61 -11.242 0.581 -3.108 1.00 12.01 +ATOM 458 CD1 LEU A 61 -10.076 -0.400 -2.999 1.00 13.95 +ATOM 459 CD2 LEU A 61 -11.048 1.773 -2.224 1.00 14.92 +ATOM 460 N SER A 62 -13.286 1.378 -7.196 1.00 12.39 +ATOM 461 CA SER A 62 -13.037 1.305 -8.633 1.00 13.20 +ATOM 462 C SER A 62 -13.175 2.634 -9.406 1.00 12.28 +ATOM 463 O SER A 62 -12.352 2.914 -10.268 1.00 13.32 +ATOM 464 CB SER A 62 -13.829 0.181 -9.308 1.00 14.51 +ATOM 465 OG SER A 62 -15.170 0.238 -8.957 1.00 16.04 +ATOM 466 N PRO A 63 -14.198 3.461 -9.083 1.00 12.72 +ATOM 467 CA PRO A 63 -14.349 4.754 -9.774 1.00 13.05 +ATOM 468 C PRO A 63 -13.308 5.787 -9.372 1.00 13.97 +ATOM 469 O PRO A 63 -13.323 6.869 -9.914 1.00 13.47 +ATOM 470 CB PRO A 63 -15.736 5.236 -9.353 1.00 13.83 +ATOM 471 CG PRO A 63 -16.490 3.956 -9.030 1.00 12.28 +ATOM 472 CD PRO A 63 -15.529 3.241 -8.072 1.00 12.32 +ATOM 473 N GLN A 64 -12.375 5.438 -8.484 1.00 12.98 +ATOM 474 CA GLN A 64 -11.350 6.389 -8.062 1.00 13.32 +ATOM 475 C GLN A 64 -10.054 6.180 -8.837 1.00 14.69 +ATOM 476 O GLN A 64 -9.224 7.096 -8.954 1.00 15.07 +ATOM 477 CB GLN A 64 -11.039 6.282 -6.575 1.00 13.13 +ATOM 478 CG GLN A 64 -12.191 6.059 -5.601 1.00 11.96 +ATOM 479 CD GLN A 64 -13.464 6.848 -5.887 1.00 15.47 +ATOM 480 OE1 GLN A 64 -13.449 8.054 -6.233 1.00 15.25 +ATOM 481 NE2 GLN A 64 -14.610 6.174 -5.706 1.00 14.46 +ATOM 482 N PHE A 65 -9.931 5.047 -9.548 1.00 15.81 +ATOM 483 CA PHE A 65 -8.712 4.878 -10.377 1.00 16.93 +ATOM 484 C PHE A 65 -9.004 5.428 -11.723 1.00 21.46 +ATOM 485 O PHE A 65 -8.132 5.815 -12.488 1.00 25.21 +ATOM 486 CB PHE A 65 -8.408 3.366 -10.505 1.00 13.17 +ATOM 487 CG PHE A 65 -8.155 2.805 -9.112 1.00 13.64 +ATOM 488 CD1 PHE A 65 -9.002 1.825 -8.585 1.00 14.71 +ATOM 489 CD2 PHE A 65 -7.092 3.285 -8.379 1.00 17.07 +ATOM 490 CE1 PHE A 65 -8.778 1.301 -7.312 1.00 13.77 +ATOM 491 CE2 PHE A 65 -6.839 2.752 -7.111 1.00 17.54 +ATOM 492 CZ PHE A 65 -7.691 1.758 -6.581 1.00 16.12 +ATOM 493 N SER A 69 -10.333 8.936 -14.124 1.00 16.01 +ATOM 494 CA SER A 69 -9.273 9.077 -15.117 1.00 15.23 +ATOM 495 C SER A 69 -9.979 9.849 -16.231 1.00 15.72 +ATOM 496 O SER A 69 -10.253 9.335 -17.300 1.00 14.62 +ATOM 497 CB SER A 69 -8.795 7.694 -15.524 1.00 15.86 +ATOM 498 OG SER A 69 -7.783 7.710 -16.505 1.00 16.09 +ATOM 499 N LYS A 70 -10.315 11.096 -15.919 1.00 16.07 +ATOM 500 CA LYS A 70 -11.272 11.867 -16.695 1.00 16.05 +ATOM 501 C LYS A 70 -10.694 12.486 -17.966 1.00 15.63 +ATOM 502 O LYS A 70 -11.435 13.051 -18.746 1.00 17.54 +ATOM 503 CB LYS A 70 -11.877 12.957 -15.810 1.00 17.69 +ATOM 504 CG LYS A 70 -12.970 12.488 -14.893 1.00 22.08 +ATOM 505 CD LYS A 70 -14.244 12.219 -15.706 1.00 23.33 +ATOM 506 CE LYS A 70 -15.506 12.541 -14.952 1.00 26.45 +ATOM 507 NZ LYS A 70 -16.542 11.470 -15.178 1.00 28.57 +ATOM 508 N ALA A 71 -9.392 12.303 -18.189 1.00 14.86 +ATOM 509 CA ALA A 71 -8.771 12.671 -19.459 1.00 14.76 +ATOM 510 C ALA A 71 -9.248 11.772 -20.596 1.00 14.88 +ATOM 511 O ALA A 71 -9.079 12.122 -21.781 1.00 16.40 +ATOM 512 CB ALA A 71 -7.259 12.570 -19.362 1.00 16.08 +ATOM 513 N TYR A 72 -9.834 10.622 -20.242 1.00 13.32 +ATOM 514 CA TYR A 72 -10.257 9.654 -21.245 1.00 13.49 +ATOM 515 C TYR A 72 -11.775 9.623 -21.446 1.00 14.08 +ATOM 516 O TYR A 72 -12.379 8.562 -21.494 1.00 17.62 +ATOM 517 CB TYR A 72 -9.786 8.262 -20.859 1.00 13.72 +ATOM 518 CG TYR A 72 -8.304 8.074 -20.601 1.00 13.24 +ATOM 519 CD1 TYR A 72 -7.707 8.532 -19.465 1.00 12.15 +ATOM 520 CD2 TYR A 72 -7.520 7.345 -21.501 1.00 13.11 +ATOM 521 CE1 TYR A 72 -6.372 8.294 -19.194 1.00 13.13 +ATOM 522 CE2 TYR A 72 -6.161 7.107 -21.251 1.00 11.75 +ATOM 523 CZ TYR A 72 -5.591 7.601 -20.113 1.00 12.68 +ATOM 524 OH TYR A 72 -4.266 7.369 -19.777 1.00 13.76 +ATOM 525 N VAL A 73 -12.393 10.778 -21.565 1.00 12.76 +ATOM 526 CA VAL A 73 -13.832 10.838 -21.890 1.00 13.21 +ATOM 527 C VAL A 73 -13.960 11.377 -23.325 1.00 13.61 +ATOM 528 O VAL A 73 -13.430 12.454 -23.621 1.00 14.40 +ATOM 529 CB VAL A 73 -14.568 11.760 -20.933 1.00 12.77 +ATOM 530 CG1 VAL A 73 -16.043 11.838 -21.272 1.00 12.84 +ATOM 531 CG2 VAL A 73 -14.394 11.322 -19.474 1.00 13.30 +ATOM 532 N LYS A 74 -14.644 10.645 -24.208 1.00 13.77 +ATOM 533 CA LYS A 74 -14.841 11.137 -25.584 1.00 14.39 +ATOM 534 C LYS A 74 -15.756 12.341 -25.554 1.00 14.44 +ATOM 535 O LYS A 74 -16.875 12.259 -25.035 1.00 14.69 +ATOM 536 CB LYS A 74 -15.437 10.047 -26.481 1.00 15.51 +ATOM 537 CG LYS A 74 -15.700 10.476 -27.897 1.00 17.43 +ATOM 538 CD LYS A 74 -15.560 9.307 -28.860 1.00 18.69 +ATOM 539 CE LYS A 74 -15.730 9.738 -30.297 1.00 22.57 +ATOM 540 NZ LYS A 74 -14.450 10.289 -30.813 1.00 24.43 +ATOM 541 N HIS A 75 -15.275 13.472 -26.088 1.00 14.84 +ATOM 542 CA HIS A 75 -16.104 14.705 -26.186 1.00 14.45 +ATOM 543 C HIS A 75 -16.406 15.073 -27.637 1.00 14.59 +ATOM 544 O HIS A 75 -15.514 15.049 -28.479 1.00 16.17 +ATOM 545 CB HIS A 75 -15.443 15.921 -25.482 1.00 14.01 +ATOM 546 CG HIS A 75 -15.624 15.927 -23.982 1.00 12.57 +ATOM 547 ND1 HIS A 75 -14.955 15.041 -23.134 1.00 13.78 +ATOM 548 CD2 HIS A 75 -16.399 16.690 -23.168 1.00 13.91 +ATOM 549 CE1 HIS A 75 -15.324 15.285 -21.882 1.00 15.20 +ATOM 550 NE2 HIS A 75 -16.221 16.258 -21.868 1.00 16.58 +ATOM 551 N PRO A 76 -17.663 15.430 -27.918 1.00 15.01 +ATOM 552 CA PRO A 76 -17.964 16.037 -29.209 1.00 16.72 +ATOM 553 C PRO A 76 -17.185 17.340 -29.314 1.00 15.60 +ATOM 554 O PRO A 76 -16.897 17.974 -28.288 1.00 17.46 +ATOM 555 CB PRO A 76 -19.460 16.326 -29.142 1.00 17.10 +ATOM 556 CG PRO A 76 -19.961 15.754 -27.923 1.00 19.34 +ATOM 557 CD PRO A 76 -18.834 15.368 -27.044 1.00 16.94 +ATOM 558 N ALA A 77 -16.889 17.756 -30.553 1.00 16.79 +ATOM 559 CA ALA A 77 -16.145 19.006 -30.742 1.00 17.27 +ATOM 560 C ALA A 77 -16.778 20.210 -30.064 1.00 17.70 +ATOM 561 O ALA A 77 -16.069 21.116 -29.627 1.00 18.84 +ATOM 562 CB ALA A 77 -15.905 19.274 -32.247 1.00 18.65 +ATOM 563 N ASP A 78 -18.110 20.236 -29.953 1.00 15.73 +ATOM 564 CA ASP A 78 -18.801 21.375 -29.395 1.00 15.76 +ATOM 565 C ASP A 78 -19.012 21.386 -27.894 1.00 15.25 +ATOM 566 O ASP A 78 -19.682 22.290 -27.363 1.00 16.25 +ATOM 567 CB ASP A 78 -20.116 21.620 -30.169 1.00 15.25 +ATOM 568 CG ASP A 78 -21.211 20.625 -29.856 1.00 17.71 +ATOM 569 OD1 ASP A 78 -21.012 19.711 -29.030 1.00 16.95 +ATOM 570 OD2 ASP A 78 -22.297 20.726 -30.492 1.00 16.82 +ATOM 571 N ILE A 79 -18.390 20.430 -27.176 1.00 14.67 +ATOM 572 CA ILE A 79 -18.354 20.498 -25.723 1.00 14.82 +ATOM 573 C ILE A 79 -16.908 20.591 -25.296 1.00 13.84 +ATOM 574 O ILE A 79 -16.161 19.631 -25.502 1.00 13.90 +ATOM 575 CB ILE A 79 -18.981 19.252 -25.060 1.00 12.84 +ATOM 576 CG1 ILE A 79 -20.396 19.018 -25.602 1.00 15.25 +ATOM 577 CG2 ILE A 79 -18.944 19.422 -23.531 1.00 15.90 +ATOM 578 CD1 ILE A 79 -21.096 17.815 -25.035 1.00 14.28 +ATOM 579 N PRO A 80 -16.485 21.775 -24.799 1.00 14.69 +ATOM 580 CA PRO A 80 -15.113 21.932 -24.349 1.00 14.87 +ATOM 581 C PRO A 80 -14.728 20.808 -23.390 1.00 14.73 +ATOM 582 O PRO A 80 -15.445 20.509 -22.438 1.00 15.70 +ATOM 583 CB PRO A 80 -15.116 23.302 -23.691 1.00 14.50 +ATOM 584 CG PRO A 80 -16.325 23.976 -24.240 1.00 16.09 +ATOM 585 CD PRO A 80 -17.412 22.964 -24.139 1.00 15.08 +ATOM 586 N ASP A 81 -13.595 20.179 -23.668 1.00 15.42 +ATOM 587 CA ASP A 81 -13.133 19.037 -22.883 1.00 15.21 +ATOM 588 C ASP A 81 -12.217 19.614 -21.813 1.00 15.72 +ATOM 589 O ASP A 81 -10.994 19.593 -21.983 1.00 15.53 +ATOM 590 CB ASP A 81 -12.364 18.110 -23.815 1.00 14.40 +ATOM 591 CG ASP A 81 -12.126 16.730 -23.231 1.00 16.70 +ATOM 592 OD1 ASP A 81 -11.904 16.668 -22.003 1.00 16.87 +ATOM 593 OD2 ASP A 81 -12.119 15.771 -24.053 1.00 17.30 +ATOM 594 N TYR A 82 -12.825 20.121 -20.737 1.00 14.93 +ATOM 595 CA TYR A 82 -12.142 20.805 -19.624 1.00 15.38 +ATOM 596 C TYR A 82 -10.984 19.974 -19.080 1.00 16.29 +ATOM 597 O TYR A 82 -9.887 20.487 -18.875 1.00 15.48 +ATOM 598 CB TYR A 82 -13.190 21.073 -18.538 1.00 16.12 +ATOM 599 CG TYR A 82 -12.762 21.866 -17.331 1.00 15.88 +ATOM 600 CD1 TYR A 82 -12.515 23.245 -17.393 1.00 16.29 +ATOM 601 CD2 TYR A 82 -12.668 21.256 -16.120 1.00 14.99 +ATOM 602 CE1 TYR A 82 -12.152 23.925 -16.264 1.00 14.76 +ATOM 603 CE2 TYR A 82 -12.308 21.939 -14.979 1.00 15.76 +ATOM 604 CZ TYR A 82 -12.063 23.287 -15.068 1.00 16.58 +ATOM 605 OH TYR A 82 -11.691 24.022 -13.950 1.00 17.51 +ATOM 606 N MET A 83 -11.191 18.668 -18.883 1.00 15.22 +ATOM 607 CA MET A 83 -10.119 17.852 -18.281 1.00 16.40 +ATOM 608 C MET A 83 -8.925 17.718 -19.211 1.00 14.79 +ATOM 609 O MET A 83 -7.770 17.821 -18.779 1.00 15.39 +ATOM 610 CB MET A 83 -10.619 16.478 -17.850 1.00 18.17 +ATOM 611 CG MET A 83 -11.095 16.438 -16.402 1.00 20.74 +ATOM 612 SD MET A 83 -12.625 17.275 -16.111 1.00 23.73 +ATOM 613 CE MET A 83 -13.943 16.048 -16.120 1.00 23.49 +ATOM 614 N LYS A 84 -9.169 17.530 -20.511 1.00 14.16 +ATOM 615 CA LYS A 84 -8.034 17.464 -21.461 1.00 14.78 +ATOM 616 C LYS A 84 -7.336 18.831 -21.572 1.00 14.87 +ATOM 617 O LYS A 84 -6.100 18.893 -21.622 1.00 14.80 +ATOM 618 CB LYS A 84 -8.475 17.013 -22.843 1.00 14.92 +ATOM 619 CG LYS A 84 -8.734 15.509 -22.951 1.00 14.58 +ATOM 620 CD LYS A 84 -8.897 15.059 -24.400 1.00 14.64 +ATOM 621 CE LYS A 84 -9.310 13.588 -24.569 1.00 14.92 +ATOM 622 NZ LYS A 84 -10.625 13.297 -23.927 1.00 12.92 +ATOM 623 N LEU A 85 -8.123 19.895 -21.596 1.00 15.64 +ATOM 624 CA LEU A 85 -7.569 21.257 -21.716 1.00 16.13 +ATOM 625 C LEU A 85 -6.704 21.693 -20.534 1.00 16.81 +ATOM 626 O LEU A 85 -5.853 22.600 -20.644 1.00 17.42 +ATOM 627 CB LEU A 85 -8.710 22.259 -21.873 1.00 17.45 +ATOM 628 CG LEU A 85 -9.064 22.682 -23.295 1.00 18.01 +ATOM 629 CD1 LEU A 85 -9.471 21.450 -24.042 1.00 20.37 +ATOM 630 CD2 LEU A 85 -10.147 23.723 -23.379 1.00 20.69 +ATOM 631 N SER A 86 -6.882 21.036 -19.391 1.00 15.77 +ATOM 632 CA SER A 86 -6.134 21.354 -18.204 1.00 15.46 +ATOM 633 C SER A 86 -4.686 20.907 -18.267 1.00 15.95 +ATOM 634 O SER A 86 -3.873 21.415 -17.508 1.00 18.08 +ATOM 635 CB SER A 86 -6.805 20.732 -16.981 1.00 15.53 +ATOM 636 OG SER A 86 -6.601 19.329 -16.985 1.00 15.78 +ATOM 637 N PHE A 87 -4.355 19.990 -19.174 1.00 15.45 +ATOM 638 CA PHE A 87 -2.981 19.468 -19.282 1.00 16.20 +ATOM 639 C PHE A 87 -2.075 20.421 -20.050 1.00 17.76 +ATOM 640 O PHE A 87 -2.580 21.213 -20.866 1.00 19.89 +ATOM 641 CB PHE A 87 -3.037 18.041 -19.843 1.00 16.81 +ATOM 642 CG PHE A 87 -3.599 17.079 -18.851 1.00 15.98 +ATOM 643 CD1 PHE A 87 -4.935 16.670 -18.908 1.00 15.77 +ATOM 644 CD2 PHE A 87 -2.830 16.642 -17.790 1.00 16.44 +ATOM 645 CE1 PHE A 87 -5.446 15.805 -17.962 1.00 16.47 +ATOM 646 CE2 PHE A 87 -3.327 15.777 -16.853 1.00 15.45 +ATOM 647 CZ PHE A 87 -4.648 15.360 -16.924 1.00 15.07 +ATOM 648 N PRO A 88 -0.752 20.355 -19.792 1.00 18.47 +ATOM 649 CA PRO A 88 -0.036 19.418 -18.961 1.00 18.21 +ATOM 650 C PRO A 88 -0.076 19.580 -17.456 1.00 17.54 +ATOM 651 O PRO A 88 0.223 18.623 -16.767 1.00 17.11 +ATOM 652 CB PRO A 88 1.425 19.613 -19.413 1.00 19.49 +ATOM 653 CG PRO A 88 1.563 21.006 -19.572 1.00 20.38 +ATOM 654 CD PRO A 88 0.388 21.520 -20.279 1.00 18.93 +ATOM 655 N GLU A 89 -0.417 20.760 -16.940 1.00 17.21 +ATOM 656 CA GLU A 89 -0.421 21.013 -15.501 1.00 17.23 +ATOM 657 C GLU A 89 -1.376 20.017 -14.848 1.00 16.64 +ATOM 658 O GLU A 89 -1.047 19.369 -13.851 1.00 16.73 +ATOM 659 CB GLU A 89 -0.886 22.416 -15.158 1.00 17.89 +ATOM 660 CG GLU A 89 0.066 23.517 -15.584 1.00 21.40 +ATOM 661 CD GLU A 89 -0.070 23.912 -17.018 1.00 25.83 +ATOM 662 OE1 GLU A 89 -0.828 23.284 -17.815 1.00 23.73 +ATOM 663 OE2 GLU A 89 0.612 24.907 -17.340 1.00 30.09 +ATOM 664 N GLY A 90 -2.557 19.896 -15.441 1.00 15.40 +ATOM 665 CA GLY A 90 -3.572 18.977 -14.948 1.00 14.96 +ATOM 666 C GLY A 90 -4.660 19.587 -14.117 1.00 14.92 +ATOM 667 O GLY A 90 -4.988 20.782 -14.216 1.00 15.33 +ATOM 668 N PHE A 91 -5.285 18.730 -13.329 1.00 13.33 +ATOM 669 CA PHE A 91 -6.457 19.105 -12.568 1.00 12.98 +ATOM 670 C PHE A 91 -6.551 18.295 -11.305 1.00 13.67 +ATOM 671 O PHE A 91 -5.828 17.305 -11.126 1.00 13.35 +ATOM 672 CB PHE A 91 -7.738 18.939 -13.420 1.00 13.85 +ATOM 673 CG PHE A 91 -8.108 17.516 -13.733 1.00 15.09 +ATOM 674 CD1 PHE A 91 -7.511 16.821 -14.775 1.00 15.61 +ATOM 675 CD2 PHE A 91 -9.109 16.898 -13.008 1.00 17.45 +ATOM 676 CE1 PHE A 91 -7.886 15.502 -15.069 1.00 15.84 +ATOM 677 CE2 PHE A 91 -9.475 15.596 -13.285 1.00 15.91 +ATOM 678 CZ PHE A 91 -8.869 14.912 -14.315 1.00 16.08 +ATOM 679 N THR A 92 -7.407 18.746 -10.400 1.00 13.33 +ATOM 680 CA THR A 92 -7.719 17.982 -9.208 1.00 13.49 +ATOM 681 C THR A 92 -9.205 17.667 -9.169 1.00 14.08 +ATOM 682 O THR A 92 -10.040 18.343 -9.797 1.00 14.18 +ATOM 683 CB THR A 92 -7.337 18.718 -7.939 1.00 15.01 +ATOM 684 OG1 THR A 92 -7.593 17.887 -6.784 1.00 16.50 +ATOM 685 CG2 THR A 92 -8.085 20.000 -7.826 1.00 16.48 +ATOM 686 N TRP A 93 -9.558 16.628 -8.430 1.00 13.82 +ATOM 687 CA TRP A 93 -10.991 16.369 -8.199 1.00 14.65 +ATOM 688 C TRP A 93 -11.220 15.962 -6.753 1.00 14.98 +ATOM 689 O TRP A 93 -10.334 15.412 -6.109 1.00 15.27 +ATOM 690 CB TRP A 93 -11.604 15.376 -9.201 1.00 14.61 +ATOM 691 CG TRP A 93 -11.058 14.003 -9.324 1.00 16.62 +ATOM 692 CD1 TRP A 93 -10.129 13.566 -10.235 1.00 16.76 +ATOM 693 CD2 TRP A 93 -11.497 12.836 -8.635 1.00 14.95 +ATOM 694 NE1 TRP A 93 -9.940 12.220 -10.121 1.00 17.54 +ATOM 695 CE2 TRP A 93 -10.775 11.740 -9.147 1.00 15.17 +ATOM 696 CE3 TRP A 93 -12.409 12.606 -7.604 1.00 14.70 +ATOM 697 CZ2 TRP A 93 -10.905 10.456 -8.643 1.00 15.76 +ATOM 698 CZ3 TRP A 93 -12.567 11.318 -7.131 1.00 15.31 +ATOM 699 CH2 TRP A 93 -11.833 10.251 -7.659 1.00 16.08 +ATOM 700 N GLU A 94 -12.405 16.277 -6.249 1.00 15.17 +ATOM 701 CA GLU A 94 -12.774 15.942 -4.909 1.00 16.41 +ATOM 702 C GLU A 94 -14.178 15.444 -4.987 1.00 15.29 +ATOM 703 O GLU A 94 -15.011 16.065 -5.642 1.00 15.42 +ATOM 704 CB GLU A 94 -12.721 17.160 -4.022 1.00 16.73 +ATOM 705 CG GLU A 94 -11.369 17.854 -4.098 1.00 22.58 +ATOM 706 CD GLU A 94 -11.270 19.119 -3.280 1.00 23.66 +ATOM 707 OE1 GLU A 94 -12.199 19.945 -3.317 1.00 31.06 +ATOM 708 OE2 GLU A 94 -10.210 19.285 -2.614 1.00 33.01 +ATOM 709 N ARG A 95 -14.432 14.330 -4.326 1.00 13.53 +ATOM 710 CA ARG A 95 -15.678 13.601 -4.505 1.00 13.36 +ATOM 711 C ARG A 95 -16.223 13.167 -3.156 1.00 12.92 +ATOM 712 O ARG A 95 -15.479 12.696 -2.293 1.00 12.72 +ATOM 713 CB ARG A 95 -15.426 12.392 -5.359 1.00 13.47 +ATOM 714 CG ARG A 95 -16.582 11.403 -5.499 1.00 13.26 +ATOM 715 CD ARG A 95 -16.221 10.330 -6.537 1.00 13.67 +ATOM 716 NE ARG A 95 -16.134 10.886 -7.881 1.00 13.04 +ATOM 717 CZ ARG A 95 -15.455 10.342 -8.893 1.00 13.61 +ATOM 718 NH1 ARG A 95 -14.704 9.254 -8.708 1.00 14.08 +ATOM 719 NH2 ARG A 95 -15.482 10.920 -10.083 1.00 15.82 +ATOM 720 N SER A 96 -17.536 13.264 -3.004 1.00 13.80 +ATOM 721 CA SER A 96 -18.227 12.548 -1.941 1.00 13.80 +ATOM 722 C SER A 96 -19.111 11.445 -2.507 1.00 13.53 +ATOM 723 O SER A 96 -19.681 11.618 -3.587 1.00 13.57 +ATOM 724 CB SER A 96 -19.101 13.510 -1.128 1.00 14.61 +ATOM 725 OG SER A 96 -18.339 14.521 -0.506 1.00 16.85 +ATOM 726 N MET A 97 -19.189 10.328 -1.810 1.00 13.54 +ATOM 727 CA MET A 97 -20.107 9.238 -2.163 1.00 14.73 +ATOM 728 C MET A 97 -20.920 8.939 -0.915 1.00 14.07 +ATOM 729 O MET A 97 -20.371 8.545 0.108 1.00 15.02 +ATOM 730 CB MET A 97 -19.357 8.006 -2.611 1.00 15.06 +ATOM 731 CG MET A 97 -18.606 8.249 -3.890 1.00 14.55 +ATOM 732 SD MET A 97 -17.184 7.176 -4.127 1.00 21.13 +ATOM 733 CE MET A 97 -18.036 5.713 -4.409 1.00 17.91 +ATOM 734 N ASN A 98 -22.226 9.188 -0.995 1.00 14.39 +ATOM 735 CA ASN A 98 -23.100 8.984 0.133 1.00 15.14 +ATOM 736 C ASN A 98 -24.033 7.803 -0.175 1.00 14.78 +ATOM 737 O ASN A 98 -24.890 7.885 -1.065 1.00 14.04 +ATOM 738 CB ASN A 98 -23.913 10.256 0.381 1.00 17.19 +ATOM 739 CG ASN A 98 -24.474 10.308 1.816 1.00 22.41 +ATOM 740 OD1 ASN A 98 -25.677 10.074 2.032 1.00 29.57 +ATOM 741 ND2 ASN A 98 -23.625 10.604 2.780 1.00 26.68 +ATOM 742 N PHE A 99 -23.821 6.702 0.540 1.00 14.51 +ATOM 743 CA PHE A 99 -24.531 5.463 0.316 1.00 14.64 +ATOM 744 C PHE A 99 -25.828 5.414 1.154 1.00 14.42 +ATOM 745 O PHE A 99 -25.962 6.072 2.191 1.00 14.75 +ATOM 746 CB PHE A 99 -23.644 4.270 0.669 1.00 14.92 +ATOM 747 CG PHE A 99 -22.429 4.100 -0.223 1.00 13.32 +ATOM 748 CD1 PHE A 99 -21.211 4.695 0.105 1.00 14.90 +ATOM 749 CD2 PHE A 99 -22.497 3.313 -1.381 1.00 14.86 +ATOM 750 CE1 PHE A 99 -20.118 4.542 -0.703 1.00 15.26 +ATOM 751 CE2 PHE A 99 -21.398 3.197 -2.210 1.00 15.48 +ATOM 752 CZ PHE A 99 -20.213 3.777 -1.850 1.00 14.33 +ATOM 753 N GLU A 100 -26.759 4.597 0.682 1.00 15.86 +ATOM 754 CA GLU A 100 -28.104 4.559 1.244 1.00 16.81 +ATOM 755 C GLU A 100 -28.150 4.148 2.702 1.00 16.68 +ATOM 756 O GLU A 100 -29.092 4.512 3.436 1.00 17.67 +ATOM 757 CB GLU A 100 -29.013 3.654 0.413 1.00 17.72 +ATOM 758 CG GLU A 100 -28.557 2.286 0.284 1.00 18.74 +ATOM 759 CD GLU A 100 -29.647 1.334 -0.232 1.00 21.37 +ATOM 760 OE1 GLU A 100 -30.224 0.568 0.585 1.00 29.50 +ATOM 761 OE2 GLU A 100 -29.918 1.355 -1.436 1.00 15.36 +ATOM 762 N ASP A 101 -27.172 3.350 3.102 1.00 16.09 +ATOM 763 CA ASP A 101 -27.081 2.833 4.475 1.00 15.89 +ATOM 764 C ASP A 101 -26.199 3.651 5.401 1.00 16.16 +ATOM 765 O ASP A 101 -25.911 3.214 6.515 1.00 18.09 +ATOM 766 CB ASP A 101 -26.698 1.359 4.490 1.00 15.05 +ATOM 767 CG ASP A 101 -25.287 1.069 4.028 1.00 15.09 +ATOM 768 OD1 ASP A 101 -24.581 2.024 3.639 1.00 15.95 +ATOM 769 OD2 ASP A 101 -24.969 -0.137 3.987 1.00 15.58 +ATOM 770 N GLY A 102 -25.766 4.823 4.942 1.00 16.40 +ATOM 771 CA GLY A 102 -25.057 5.776 5.794 1.00 16.18 +ATOM 772 C GLY A 102 -23.550 5.727 5.626 1.00 16.03 +ATOM 773 O GLY A 102 -22.848 6.546 6.206 1.00 16.31 +ATOM 774 N GLY A 103 -23.046 4.745 4.897 1.00 14.71 +ATOM 775 CA GLY A 103 -21.640 4.763 4.563 1.00 14.89 +ATOM 776 C GLY A 103 -21.318 5.978 3.741 1.00 13.67 +ATOM 777 O GLY A 103 -22.112 6.411 2.889 1.00 14.77 +ATOM 778 N VAL A 104 -20.163 6.581 3.996 1.00 14.26 +ATOM 779 CA VAL A 104 -19.760 7.775 3.284 1.00 15.06 +ATOM 780 C VAL A 104 -18.278 7.629 2.932 1.00 14.90 +ATOM 781 O VAL A 104 -17.469 7.189 3.739 1.00 16.15 +ATOM 782 CB VAL A 104 -19.928 9.040 4.132 1.00 16.84 +ATOM 783 CG1 VAL A 104 -19.507 10.285 3.357 1.00 17.86 +ATOM 784 CG2 VAL A 104 -21.370 9.208 4.561 1.00 19.98 +ATOM 785 N VAL A 105 -17.965 8.029 1.719 1.00 14.00 +ATOM 786 CA VAL A 105 -16.588 8.138 1.218 1.00 14.21 +ATOM 787 C VAL A 105 -16.296 9.562 0.794 1.00 14.34 +ATOM 788 O VAL A 105 -17.105 10.214 0.148 1.00 14.52 +ATOM 789 CB VAL A 105 -16.388 7.181 0.028 1.00 13.62 +ATOM 790 CG1 VAL A 105 -15.035 7.385 -0.671 1.00 15.28 +ATOM 791 CG2 VAL A 105 -16.544 5.757 0.484 1.00 14.32 +ATOM 792 N GLU A 106 -15.095 10.007 1.135 1.00 13.74 +ATOM 793 CA GLU A 106 -14.525 11.224 0.584 1.00 14.40 +ATOM 794 C GLU A 106 -13.229 10.879 -0.123 1.00 13.40 +ATOM 795 O GLU A 106 -12.429 10.098 0.388 1.00 14.43 +ATOM 796 CB GLU A 106 -14.282 12.261 1.680 1.00 15.01 +ATOM 797 CG GLU A 106 -15.522 12.508 2.524 1.00 20.18 +ATOM 798 CD GLU A 106 -15.384 13.703 3.449 1.00 23.98 +ATOM 799 OE1 GLU A 106 -14.342 13.823 4.118 1.00 34.27 +ATOM 800 OE2 GLU A 106 -16.319 14.538 3.482 1.00 35.56 +ATOM 801 N VAL A 107 -13.043 11.462 -1.306 1.00 12.71 +ATOM 802 CA VAL A 107 -11.864 11.198 -2.135 1.00 12.92 +ATOM 803 C VAL A 107 -11.290 12.518 -2.641 1.00 12.92 +ATOM 804 O VAL A 107 -12.030 13.395 -3.023 1.00 14.22 +ATOM 805 CB VAL A 107 -12.224 10.343 -3.362 1.00 13.28 +ATOM 806 CG1 VAL A 107 -10.968 9.787 -4.033 1.00 14.07 +ATOM 807 CG2 VAL A 107 -13.137 9.214 -3.004 1.00 13.61 +ATOM 808 N GLN A 108 -9.958 12.598 -2.665 1.00 14.00 +ATOM 809 CA GLN A 108 -9.233 13.745 -3.216 1.00 15.05 +ATOM 810 C GLN A 108 -8.230 13.166 -4.189 1.00 14.30 +ATOM 811 O GLN A 108 -7.591 12.152 -3.884 1.00 14.27 +ATOM 812 CB GLN A 108 -8.519 14.507 -2.106 1.00 15.86 +ATOM 813 CG GLN A 108 -9.457 14.897 -0.963 1.00 20.95 +ATOM 814 CD GLN A 108 -8.727 15.301 0.351 1.00 24.13 +ATOM 815 OE1 GLN A 108 -7.895 16.218 0.377 1.00 35.49 +ATOM 816 NE2 GLN A 108 -9.007 14.564 1.425 1.00 32.81 +ATOM 817 N GLN A 109 -8.120 13.778 -5.351 1.00 13.29 +ATOM 818 CA GLN A 109 -7.242 13.285 -6.410 1.00 13.22 +ATOM 819 C GLN A 109 -6.515 14.406 -7.099 1.00 13.71 +ATOM 820 O GLN A 109 -7.087 15.468 -7.375 1.00 13.91 +ATOM 821 CB GLN A 109 -8.060 12.536 -7.441 1.00 13.63 +ATOM 822 CG GLN A 109 -7.322 11.478 -8.256 1.00 14.43 +ATOM 823 CD GLN A 109 -6.741 12.012 -9.534 1.00 14.22 +ATOM 824 OE1 GLN A 109 -6.690 13.235 -9.740 1.00 14.00 +ATOM 825 NE2 GLN A 109 -6.236 11.114 -10.394 1.00 13.57 +ATOM 826 N ASP A 110 -5.244 14.142 -7.392 1.00 12.57 +ATOM 827 CA ASP A 110 -4.450 15.028 -8.235 1.00 13.46 +ATOM 828 C ASP A 110 -4.017 14.299 -9.512 1.00 12.90 +ATOM 829 O ASP A 110 -3.519 13.180 -9.454 1.00 12.30 +ATOM 830 CB ASP A 110 -3.198 15.454 -7.471 1.00 13.64 +ATOM 831 CG ASP A 110 -2.635 16.759 -7.989 1.00 15.90 +ATOM 832 OD1 ASP A 110 -2.488 16.920 -9.189 1.00 21.17 +ATOM 833 OD2 ASP A 110 -2.281 17.586 -7.147 1.00 24.69 +ATOM 834 N SER A 111 -4.224 14.976 -10.636 1.00 12.76 +ATOM 835 CA SER A 111 -3.822 14.512 -11.960 1.00 13.91 +ATOM 836 C SER A 111 -2.842 15.480 -12.601 1.00 14.67 +ATOM 837 O SER A 111 -3.080 16.680 -12.597 1.00 14.67 +ATOM 838 CB SER A 111 -5.043 14.376 -12.851 1.00 15.39 +ATOM 839 OG SER A 111 -5.936 13.397 -12.343 1.00 15.50 +ATOM 840 N SER A 112 -1.733 14.949 -13.107 1.00 14.81 +ATOM 841 CA SER A 112 -0.743 15.742 -13.861 1.00 16.06 +ATOM 842 C SER A 112 -0.229 14.928 -15.020 1.00 15.41 +ATOM 843 O SER A 112 -0.483 13.724 -15.130 1.00 15.26 +ATOM 844 CB SER A 112 0.427 16.138 -12.985 1.00 17.57 +ATOM 845 OG SER A 112 0.978 15.006 -12.370 1.00 20.08 +ATOM 846 N LEU A 113 0.419 15.618 -15.952 1.00 16.42 +ATOM 847 CA LEU A 113 1.067 14.951 -17.064 1.00 16.87 +ATOM 848 C LEU A 113 2.560 15.187 -16.895 1.00 17.88 +ATOM 849 O LEU A 113 2.994 16.336 -16.858 1.00 18.93 +ATOM 850 CB LEU A 113 0.592 15.513 -18.389 1.00 17.53 +ATOM 851 CG LEU A 113 1.164 14.929 -19.667 1.00 16.48 +ATOM 852 CD1 LEU A 113 0.925 13.432 -19.756 1.00 19.82 +ATOM 853 CD2 LEU A 113 0.518 15.645 -20.834 1.00 18.91 +ATOM 854 N GLN A 114 3.310 14.115 -16.786 1.00 16.20 +ATOM 855 CA GLN A 114 4.740 14.238 -16.533 1.00 18.88 +ATOM 856 C GLN A 114 5.460 13.449 -17.589 1.00 18.47 +ATOM 857 O GLN A 114 5.366 12.213 -17.636 1.00 18.62 +ATOM 858 CB GLN A 114 5.046 13.752 -15.139 1.00 18.46 +ATOM 859 CG GLN A 114 4.295 14.505 -14.079 1.00 20.06 +ATOM 860 CD GLN A 114 4.653 14.062 -12.666 1.00 21.89 +ATOM 861 OE1 GLN A 114 5.754 13.566 -12.420 1.00 27.13 +ATOM 862 NE2 GLN A 114 3.719 14.238 -11.728 1.00 26.79 +ATOM 863 N ASP A 115 6.150 14.170 -18.468 1.00 19.72 +ATOM 864 CA ASP A 115 6.960 13.529 -19.484 1.00 19.64 +ATOM 865 C ASP A 115 6.163 12.468 -20.266 1.00 19.06 +ATOM 866 O ASP A 115 6.600 11.359 -20.521 1.00 19.93 +ATOM 867 CB ASP A 115 8.222 12.970 -18.824 1.00 19.59 +ATOM 868 CG ASP A 115 9.133 14.038 -18.271 1.00 21.80 +ATOM 869 OD1 ASP A 115 9.153 15.177 -18.804 1.00 20.90 +ATOM 870 OD2 ASP A 115 9.844 13.732 -17.285 1.00 21.95 +ATOM 871 N GLY A 116 4.955 12.829 -20.645 1.00 18.54 +ATOM 872 CA GLY A 116 4.163 12.003 -21.534 1.00 18.26 +ATOM 873 C GLY A 116 3.245 10.968 -20.902 1.00 17.58 +ATOM 874 O GLY A 116 2.510 10.259 -21.612 1.00 17.92 +ATOM 875 N THR A 117 3.282 10.871 -19.573 1.00 17.03 +ATOM 876 CA THR A 117 2.515 9.862 -18.842 1.00 16.19 +ATOM 877 C THR A 117 1.680 10.571 -17.792 1.00 15.15 +ATOM 878 O THR A 117 2.170 11.416 -17.048 1.00 15.23 +ATOM 879 CB THR A 117 3.442 8.824 -18.095 1.00 16.56 +ATOM 880 OG1 THR A 117 4.222 8.109 -19.063 1.00 20.03 +ATOM 881 CG2 THR A 117 2.670 7.824 -17.313 1.00 16.25 +ATOM 882 N PHE A 118 0.405 10.200 -17.721 1.00 14.60 +ATOM 883 CA PHE A 118 -0.436 10.753 -16.675 1.00 14.06 +ATOM 884 C PHE A 118 -0.054 10.163 -15.331 1.00 13.89 +ATOM 885 O PHE A 118 0.125 8.957 -15.216 1.00 13.50 +ATOM 886 CB PHE A 118 -1.930 10.460 -16.907 1.00 12.95 +ATOM 887 CG PHE A 118 -2.533 11.138 -18.102 1.00 12.38 +ATOM 888 CD1 PHE A 118 -2.560 12.521 -18.209 1.00 12.71 +ATOM 889 CD2 PHE A 118 -3.158 10.395 -19.105 1.00 13.22 +ATOM 890 CE1 PHE A 118 -3.147 13.144 -19.308 1.00 14.40 +ATOM 891 CE2 PHE A 118 -3.778 11.023 -20.196 1.00 13.98 +ATOM 892 CZ PHE A 118 -3.754 12.388 -20.289 1.00 13.97 +ATOM 893 N ILE A 119 0.018 11.025 -14.330 1.00 13.33 +ATOM 894 CA ILE A 119 0.308 10.627 -12.972 1.00 13.55 +ATOM 895 C ILE A 119 -0.884 11.001 -12.067 1.00 12.48 +ATOM 896 O ILE A 119 -1.310 12.172 -12.000 1.00 13.82 +ATOM 897 CB ILE A 119 1.604 11.308 -12.449 1.00 14.65 +ATOM 898 CG1 ILE A 119 2.792 10.940 -13.354 1.00 15.90 +ATOM 899 CG2 ILE A 119 1.859 10.936 -11.060 1.00 15.70 +ATOM 900 CD1 ILE A 119 3.133 9.481 -13.403 1.00 17.45 +ATOM 901 N TYR A 120 -1.446 9.978 -11.417 1.00 12.05 +ATOM 902 CA TYR A 120 -2.604 10.122 -10.546 1.00 12.59 +ATOM 903 C TYR A 120 -2.239 9.803 -9.107 1.00 11.45 +ATOM 904 O TYR A 120 -1.700 8.750 -8.827 1.00 12.17 +ATOM 905 CB TYR A 120 -3.730 9.164 -10.975 1.00 12.59 +ATOM 906 CG TYR A 120 -4.276 9.280 -12.383 1.00 11.72 +ATOM 907 CD1 TYR A 120 -4.158 10.449 -13.108 1.00 12.23 +ATOM 908 CD2 TYR A 120 -4.947 8.183 -12.974 1.00 13.87 +ATOM 909 CE1 TYR A 120 -4.665 10.540 -14.428 1.00 13.84 +ATOM 910 CE2 TYR A 120 -5.454 8.288 -14.250 1.00 12.46 +ATOM 911 CZ TYR A 120 -5.312 9.436 -14.958 1.00 13.50 +ATOM 912 OH TYR A 120 -5.858 9.494 -16.227 1.00 14.73 +ATOM 913 N LYS A 121 -2.628 10.667 -8.187 1.00 11.72 +ATOM 914 CA LYS A 121 -2.438 10.491 -6.749 1.00 13.79 +ATOM 915 C LYS A 121 -3.782 10.620 -6.107 1.00 12.89 +ATOM 916 O LYS A 121 -4.462 11.626 -6.311 1.00 14.04 +ATOM 917 CB LYS A 121 -1.467 11.566 -6.205 1.00 15.26 +ATOM 918 CG LYS A 121 -0.152 11.600 -6.962 1.00 19.01 +ATOM 919 CD LYS A 121 0.762 12.733 -6.520 1.00 20.11 +ATOM 920 CE LYS A 121 0.164 14.085 -6.866 1.00 24.87 +ATOM 921 NZ LYS A 121 0.908 15.221 -6.185 1.00 28.71 +ATOM 922 N VAL A 122 -4.165 9.595 -5.341 1.00 12.82 +ATOM 923 CA VAL A 122 -5.517 9.527 -4.759 1.00 12.61 +ATOM 924 C VAL A 122 -5.420 9.319 -3.264 1.00 11.90 +ATOM 925 O VAL A 122 -4.693 8.455 -2.782 1.00 12.59 +ATOM 926 CB VAL A 122 -6.340 8.350 -5.349 1.00 12.62 +ATOM 927 CG1 VAL A 122 -7.833 8.513 -5.001 1.00 14.15 +ATOM 928 CG2 VAL A 122 -6.169 8.209 -6.859 1.00 13.95 +ATOM 929 N LYS A 123 -6.234 10.061 -2.519 1.00 12.11 +ATOM 930 CA LYS A 123 -6.452 9.826 -1.090 1.00 13.25 +ATOM 931 C LYS A 123 -7.931 9.491 -0.875 1.00 12.69 +ATOM 932 O LYS A 123 -8.812 10.193 -1.372 1.00 13.73 +ATOM 933 CB LYS A 123 -6.086 11.083 -0.308 1.00 14.32 +ATOM 934 CG LYS A 123 -6.178 10.908 1.177 1.00 18.38 +ATOM 935 CD LYS A 123 -5.270 9.805 1.670 1.00 22.93 +ATOM 936 CE LYS A 123 -5.298 9.677 3.211 1.00 24.45 +ATOM 937 NZ LYS A 123 -4.370 10.694 3.777 1.00 30.36 +ATOM 938 N PHE A 124 -8.187 8.403 -0.137 1.00 13.19 +ATOM 939 CA PHE A 124 -9.546 7.826 -0.002 1.00 13.35 +ATOM 940 C PHE A 124 -9.892 7.593 1.466 1.00 12.93 +ATOM 941 O PHE A 124 -9.145 6.939 2.182 1.00 13.66 +ATOM 942 CB PHE A 124 -9.520 6.496 -0.723 1.00 13.08 +ATOM 943 CG PHE A 124 -10.852 5.793 -0.810 1.00 12.93 +ATOM 944 CD1 PHE A 124 -11.347 5.038 0.245 1.00 14.07 +ATOM 945 CD2 PHE A 124 -11.561 5.825 -1.988 1.00 13.70 +ATOM 946 CE1 PHE A 124 -12.582 4.378 0.126 1.00 13.83 +ATOM 947 CE2 PHE A 124 -12.773 5.163 -2.112 1.00 12.48 +ATOM 948 CZ PHE A 124 -13.273 4.440 -1.041 1.00 13.61 +ATOM 949 N LYS A 125 -11.048 8.057 1.907 1.00 13.87 +ATOM 950 CA LYS A 125 -11.479 7.717 3.268 1.00 13.81 +ATOM 951 C LYS A 125 -12.959 7.405 3.316 1.00 14.14 +ATOM 952 O LYS A 125 -13.783 8.230 2.939 1.00 14.41 +ATOM 953 CB LYS A 125 -11.152 8.864 4.219 1.00 14.74 +ATOM 954 CG LYS A 125 -11.424 8.544 5.663 1.00 15.69 +ATOM 955 CD LYS A 125 -12.642 9.286 6.176 1.00 17.57 +ATOM 956 CE LYS A 125 -12.460 10.769 6.188 1.00 21.85 +ATOM 957 NZ LYS A 125 -11.344 11.176 7.081 1.00 23.90 +ATOM 958 N GLY A 126 -13.267 6.187 3.749 1.00 12.84 +ATOM 959 CA GLY A 126 -14.646 5.750 3.888 1.00 13.77 +ATOM 960 C GLY A 126 -14.909 5.487 5.365 1.00 13.35 +ATOM 961 O GLY A 126 -14.062 4.897 6.048 1.00 14.66 +ATOM 962 N VAL A 127 -16.069 5.930 5.862 1.00 13.27 +ATOM 963 CA VAL A 127 -16.471 5.759 7.258 1.00 14.42 +ATOM 964 C VAL A 127 -17.950 5.377 7.384 1.00 14.51 +ATOM 965 O VAL A 127 -18.756 5.580 6.463 1.00 15.35 +ATOM 966 CB VAL A 127 -16.232 7.053 8.066 1.00 14.32 +ATOM 967 CG1 VAL A 127 -14.720 7.281 8.178 1.00 17.15 +ATOM 968 CG2 VAL A 127 -16.878 8.199 7.393 1.00 14.01 +ATOM 969 N ASN A 128 -18.283 4.833 8.550 1.00 15.39 +ATOM 970 CA ASN A 128 -19.677 4.611 8.950 1.00 16.48 +ATOM 971 C ASN A 128 -20.369 3.543 8.100 1.00 16.58 +ATOM 972 O ASN A 128 -21.595 3.512 8.021 1.00 16.97 +ATOM 973 CB ASN A 128 -20.513 5.915 8.925 1.00 18.50 +ATOM 974 CG ASN A 128 -21.835 5.824 9.708 1.00 20.95 +ATOM 975 OD1 ASN A 128 -21.832 5.440 10.889 1.00 29.42 +ATOM 976 ND2 ASN A 128 -22.922 6.189 9.083 1.00 24.85 +ATOM 977 N PHE A 129 -19.603 2.682 7.439 1.00 15.47 +ATOM 978 CA PHE A 129 -20.238 1.555 6.727 1.00 14.94 +ATOM 979 C PHE A 129 -20.719 0.538 7.778 1.00 15.05 +ATOM 980 O PHE A 129 -19.961 0.086 8.606 1.00 15.64 +ATOM 981 CB PHE A 129 -19.291 0.880 5.734 1.00 15.14 +ATOM 982 CG PHE A 129 -19.044 1.696 4.518 1.00 13.92 +ATOM 983 CD1 PHE A 129 -19.945 1.684 3.468 1.00 14.22 +ATOM 984 CD2 PHE A 129 -17.938 2.511 4.431 1.00 16.07 +ATOM 985 CE1 PHE A 129 -19.768 2.445 2.368 1.00 14.12 +ATOM 986 CE2 PHE A 129 -17.750 3.281 3.331 1.00 15.77 +ATOM 987 CZ PHE A 129 -18.648 3.235 2.276 1.00 15.01 +ATOM 988 N PRO A 130 -22.011 0.183 7.748 1.00 15.17 +ATOM 989 CA PRO A 130 -22.449 -0.835 8.707 1.00 16.19 +ATOM 990 C PRO A 130 -21.698 -2.142 8.613 1.00 15.52 +ATOM 991 O PRO A 130 -21.389 -2.642 7.534 1.00 15.46 +ATOM 992 CB PRO A 130 -23.926 -1.020 8.373 1.00 16.00 +ATOM 993 CG PRO A 130 -24.050 -0.783 6.954 1.00 17.05 +ATOM 994 CD PRO A 130 -22.975 0.223 6.591 1.00 15.99 +ATOM 995 N ALA A 131 -21.379 -2.722 9.770 1.00 17.36 +ATOM 996 CA ALA A 131 -20.607 -3.949 9.759 1.00 16.79 +ATOM 997 C ALA A 131 -21.272 -5.065 8.973 1.00 16.95 +ATOM 998 O ALA A 131 -20.591 -5.877 8.378 1.00 17.58 +ATOM 999 CB ALA A 131 -20.354 -4.435 11.171 1.00 18.00 +ATOM 1000 N ASP A 132 -22.602 -5.091 8.989 1.00 18.31 +ATOM 1001 CA ASP A 132 -23.349 -6.134 8.293 1.00 18.18 +ATOM 1002 C ASP A 132 -23.904 -5.681 6.945 1.00 18.17 +ATOM 1003 O ASP A 132 -24.663 -6.424 6.316 1.00 19.37 +ATOM 1004 CB ASP A 132 -24.492 -6.637 9.183 1.00 20.37 +ATOM 1005 CG ASP A 132 -24.088 -6.822 10.645 1.00 25.67 +ATOM 1006 OD1 ASP A 132 -24.047 -5.860 11.461 1.00 30.74 +ATOM 1007 OD2 ASP A 132 -23.783 -7.985 11.004 1.00 32.13 +ATOM 1008 N GLY A 133 -23.451 -4.509 6.486 1.00 15.80 +ATOM 1009 CA GLY A 133 -23.838 -3.967 5.208 1.00 15.36 +ATOM 1010 C GLY A 133 -23.087 -4.590 4.047 1.00 14.14 +ATOM 1011 O GLY A 133 -22.115 -5.324 4.222 1.00 14.18 +ATOM 1012 N PRO A 134 -23.549 -4.300 2.812 1.00 14.51 +ATOM 1013 CA PRO A 134 -22.977 -4.943 1.645 1.00 14.66 +ATOM 1014 C PRO A 134 -21.525 -4.587 1.341 1.00 13.78 +ATOM 1015 O PRO A 134 -20.825 -5.384 0.718 1.00 14.92 +ATOM 1016 CB PRO A 134 -23.882 -4.499 0.497 1.00 14.60 +ATOM 1017 CG PRO A 134 -24.655 -3.369 0.981 1.00 15.38 +ATOM 1018 CD PRO A 134 -24.649 -3.387 2.495 1.00 15.64 +ATOM 1019 N VAL A 135 -21.054 -3.428 1.787 1.00 13.06 +ATOM 1020 CA VAL A 135 -19.634 -3.107 1.564 1.00 14.13 +ATOM 1021 C VAL A 135 -18.732 -3.938 2.465 1.00 14.21 +ATOM 1022 O VAL A 135 -17.818 -4.616 1.986 1.00 13.58 +ATOM 1023 CB VAL A 135 -19.347 -1.594 1.701 1.00 14.21 +ATOM 1024 CG1 VAL A 135 -17.848 -1.329 1.765 1.00 14.86 +ATOM 1025 CG2 VAL A 135 -19.992 -0.852 0.570 1.00 15.86 +ATOM 1026 N MET A 136 -18.971 -3.926 3.766 1.00 14.41 +ATOM 1027 CA MET A 136 -18.123 -4.703 4.667 1.00 15.07 +ATOM 1028 C MET A 136 -18.302 -6.203 4.518 1.00 16.37 +ATOM 1029 O MET A 136 -17.374 -6.962 4.821 1.00 18.20 +ATOM 1030 CB MET A 136 -18.307 -4.258 6.134 1.00 15.09 +ATOM 1031 CG MET A 136 -18.005 -2.789 6.397 1.00 16.06 +ATOM 1032 SD MET A 136 -16.434 -2.160 5.748 1.00 17.96 +ATOM 1033 CE MET A 136 -15.252 -3.034 6.731 1.00 20.34 +ATOM 1034 N GLN A 137 -19.473 -6.632 4.047 1.00 15.87 +ATOM 1035 CA GLN A 137 -19.715 -8.062 3.787 1.00 16.67 +ATOM 1036 C GLN A 137 -19.418 -8.523 2.355 1.00 17.36 +ATOM 1037 O GLN A 137 -19.640 -9.683 2.004 1.00 18.72 +ATOM 1038 CB GLN A 137 -21.147 -8.410 4.153 1.00 17.34 +ATOM 1039 CG GLN A 137 -21.500 -8.178 5.605 1.00 18.97 +ATOM 1040 CD GLN A 137 -20.738 -9.103 6.524 1.00 23.75 +ATOM 1041 OE1 GLN A 137 -20.584 -10.300 6.239 1.00 26.89 +ATOM 1042 NE2 GLN A 137 -20.214 -8.560 7.608 1.00 27.59 +ATOM 1043 N LYS A 138 -18.880 -7.631 1.527 1.00 16.17 +ATOM 1044 CA LYS A 138 -18.496 -7.988 0.176 1.00 17.73 +ATOM 1045 C LYS A 138 -19.670 -8.614 -0.587 1.00 17.14 +ATOM 1046 O LYS A 138 -19.517 -9.692 -1.205 1.00 18.89 +ATOM 1047 CB LYS A 138 -17.276 -8.890 0.196 1.00 18.31 +ATOM 1048 CG LYS A 138 -16.018 -8.224 0.710 1.00 19.63 +ATOM 1049 CD LYS A 138 -14.871 -9.220 0.761 1.00 21.87 +ATOM 1050 CE LYS A 138 -13.727 -8.752 1.594 1.00 24.28 +ATOM 1051 NZ LYS A 138 -12.632 -9.765 1.704 1.00 28.58 +ATOM 1052 N LYS A 139 -20.816 -7.950 -0.563 1.00 17.41 +ATOM 1053 CA LYS A 139 -22.027 -8.450 -1.270 1.00 18.07 +ATOM 1054 C LYS A 139 -22.351 -7.674 -2.553 1.00 17.44 +ATOM 1055 O LYS A 139 -23.461 -7.784 -3.091 1.00 16.77 +ATOM 1056 CB LYS A 139 -23.283 -8.395 -0.400 1.00 19.32 +ATOM 1057 CG LYS A 139 -23.257 -8.901 1.037 1.00 23.61 +ATOM 1058 CD LYS A 139 -24.616 -8.485 1.691 1.00 23.59 +ATOM 1059 CE LYS A 139 -24.548 -8.117 3.174 1.00 25.92 +ATOM 1060 NZ LYS A 139 -25.571 -7.122 3.530 1.00 29.15 +ATOM 1061 N THR A 140 -21.430 -6.839 -3.008 1.00 15.65 +ATOM 1062 CA THR A 140 -21.698 -6.050 -4.217 1.00 15.71 +ATOM 1063 C THR A 140 -21.211 -6.812 -5.428 1.00 15.56 +ATOM 1064 O THR A 140 -20.385 -7.746 -5.332 1.00 16.21 +ATOM 1065 CB THR A 140 -21.037 -4.658 -4.135 1.00 14.75 +ATOM 1066 OG1 THR A 140 -19.771 -4.760 -3.496 1.00 15.35 +ATOM 1067 CG2 THR A 140 -21.959 -3.683 -3.378 1.00 17.50 +ATOM 1068 N ALA A 141 -21.692 -6.382 -6.602 1.00 15.05 +ATOM 1069 CA ALA A 141 -21.378 -7.065 -7.838 1.00 15.06 +ATOM 1070 C ALA A 141 -21.216 -6.121 -9.020 1.00 15.77 +ATOM 1071 O ALA A 141 -21.531 -6.473 -10.165 1.00 16.61 +ATOM 1072 CB ALA A 141 -22.454 -8.096 -8.123 1.00 16.66 +ATOM 1073 N GLY A 142 -20.669 -4.947 -8.775 1.00 14.72 +ATOM 1074 CA GLY A 142 -20.331 -4.032 -9.828 1.00 14.68 +ATOM 1075 C GLY A 142 -21.261 -2.852 -9.952 1.00 14.37 +ATOM 1076 O GLY A 142 -22.410 -2.904 -9.548 1.00 14.57 +ATOM 1077 N TRP A 143 -20.767 -1.786 -10.576 1.00 14.71 +ATOM 1078 CA TRP A 143 -21.569 -0.567 -10.769 1.00 14.74 +ATOM 1079 C TRP A 143 -22.473 -0.697 -11.973 1.00 15.90 +ATOM 1080 O TRP A 143 -22.103 -1.319 -12.982 1.00 16.91 +ATOM 1081 CB TRP A 143 -20.669 0.651 -10.982 1.00 14.22 +ATOM 1082 CG TRP A 143 -19.916 1.021 -9.782 1.00 12.85 +ATOM 1083 CD1 TRP A 143 -18.632 0.654 -9.468 1.00 14.42 +ATOM 1084 CD2 TRP A 143 -20.378 1.820 -8.673 1.00 12.14 +ATOM 1085 NE1 TRP A 143 -18.277 1.177 -8.264 1.00 13.50 +ATOM 1086 CE2 TRP A 143 -19.325 1.895 -7.745 1.00 13.05 +ATOM 1087 CE3 TRP A 143 -21.591 2.462 -8.367 1.00 13.25 +ATOM 1088 CZ2 TRP A 143 -19.424 2.575 -6.532 1.00 14.12 +ATOM 1089 CZ3 TRP A 143 -21.671 3.160 -7.176 1.00 14.03 +ATOM 1090 CH2 TRP A 143 -20.607 3.198 -6.258 1.00 13.55 +ATOM 1091 N GLU A 144 -23.672 -0.134 -11.862 1.00 16.40 +ATOM 1092 CA GLU A 144 -24.499 -0.009 -13.032 1.00 17.24 +ATOM 1093 C GLU A 144 -23.861 0.969 -13.977 1.00 17.11 +ATOM 1094 O GLU A 144 -23.046 1.799 -13.564 1.00 16.39 +ATOM 1095 CB GLU A 144 -25.886 0.491 -12.681 1.00 17.86 +ATOM 1096 CG GLU A 144 -26.519 -0.393 -11.648 1.00 21.84 +ATOM 1097 CD GLU A 144 -27.947 -0.646 -11.865 1.00 21.72 +ATOM 1098 OE1 GLU A 144 -28.692 0.353 -11.997 1.00 22.82 +ATOM 1099 OE2 GLU A 144 -28.302 -1.848 -11.840 1.00 19.48 +ATOM 1100 N PRO A 145 -24.247 0.902 -15.245 1.00 17.05 +ATOM 1101 CA PRO A 145 -23.929 2.005 -16.149 1.00 16.46 +ATOM 1102 C PRO A 145 -24.488 3.305 -15.550 1.00 16.78 +ATOM 1103 O PRO A 145 -25.530 3.289 -14.870 1.00 15.98 +ATOM 1104 CB PRO A 145 -24.642 1.607 -17.433 1.00 17.94 +ATOM 1105 CG PRO A 145 -24.472 0.063 -17.459 1.00 19.65 +ATOM 1106 CD PRO A 145 -24.398 -0.266 -16.022 1.00 18.07 +ATOM 1107 N SER A 146 -23.772 4.404 -15.762 1.00 16.47 +ATOM 1108 CA SER A 146 -24.166 5.661 -15.126 1.00 15.96 +ATOM 1109 C SER A 146 -24.163 6.800 -16.100 1.00 15.70 +ATOM 1110 O SER A 146 -23.531 6.748 -17.161 1.00 16.01 +ATOM 1111 CB SER A 146 -23.213 5.962 -13.991 1.00 16.93 +ATOM 1112 OG SER A 146 -21.925 6.122 -14.478 1.00 16.76 +ATOM 1113 N THR A 147 -24.837 7.844 -15.690 1.00 14.35 +ATOM 1114 CA THR A 147 -24.812 9.101 -16.391 1.00 13.34 +ATOM 1115 C THR A 147 -24.548 10.197 -15.354 1.00 13.74 +ATOM 1116 O THR A 147 -25.300 10.347 -14.380 1.00 14.28 +ATOM 1117 CB THR A 147 -26.114 9.374 -17.132 1.00 13.98 +ATOM 1118 OG1 THR A 147 -26.359 8.335 -18.113 1.00 16.10 +ATOM 1119 CG2 THR A 147 -26.009 10.671 -17.845 1.00 14.24 +ATOM 1120 N GLU A 148 -23.497 10.979 -15.583 1.00 13.94 +ATOM 1121 CA GLU A 148 -23.118 12.065 -14.681 1.00 13.13 +ATOM 1122 C GLU A 148 -23.641 13.345 -15.308 1.00 13.39 +ATOM 1123 O GLU A 148 -23.407 13.574 -16.487 1.00 14.13 +ATOM 1124 CB GLU A 148 -21.592 12.145 -14.551 1.00 13.63 +ATOM 1125 CG GLU A 148 -21.110 13.050 -13.408 1.00 13.66 +ATOM 1126 CD GLU A 148 -19.611 13.038 -13.174 1.00 13.78 +ATOM 1127 OE1 GLU A 148 -18.877 12.737 -14.140 1.00 18.41 +ATOM 1128 OE2 GLU A 148 -19.189 13.253 -12.030 1.00 14.73 +ATOM 1129 N LYS A 149 -24.342 14.150 -14.520 1.00 13.64 +ATOM 1130 CA LYS A 149 -24.753 15.484 -14.925 1.00 14.04 +ATOM 1131 C LYS A 149 -23.638 16.443 -14.532 1.00 13.99 +ATOM 1132 O LYS A 149 -23.312 16.570 -13.348 1.00 13.44 +ATOM 1133 CB LYS A 149 -26.050 15.874 -14.239 1.00 14.50 +ATOM 1134 CG LYS A 149 -26.562 17.200 -14.750 1.00 16.86 +ATOM 1135 CD LYS A 149 -27.915 17.466 -14.134 1.00 18.79 +ATOM 1136 CE LYS A 149 -28.374 18.904 -14.452 1.00 23.54 +ATOM 1137 NZ LYS A 149 -29.681 18.907 -15.143 1.00 26.70 +ATOM 1138 N LEU A 150 -23.058 17.097 -15.534 1.00 14.35 +ATOM 1139 CA LEU A 150 -21.968 18.065 -15.328 1.00 14.33 +ATOM 1140 C LEU A 150 -22.416 19.490 -15.645 1.00 14.56 +ATOM 1141 O LEU A 150 -23.132 19.726 -16.599 1.00 15.26 +ATOM 1142 CB LEU A 150 -20.783 17.727 -16.212 1.00 14.70 +ATOM 1143 CG LEU A 150 -20.179 16.411 -15.720 1.00 18.04 +ATOM 1144 CD1 LEU A 150 -20.013 15.421 -16.835 1.00 20.63 +ATOM 1145 CD2 LEU A 150 -18.945 16.606 -14.919 1.00 20.86 +ATOM 1146 N TYR A 151 -21.980 20.423 -14.809 1.00 14.33 +ATOM 1147 CA TYR A 151 -22.353 21.813 -14.944 1.00 14.82 +ATOM 1148 C TYR A 151 -21.282 22.698 -14.343 1.00 14.45 +ATOM 1149 O TYR A 151 -20.670 22.363 -13.331 1.00 14.88 +ATOM 1150 CB TYR A 151 -23.700 22.093 -14.277 1.00 15.87 +ATOM 1151 CG TYR A 151 -23.793 21.691 -12.843 1.00 16.46 +ATOM 1152 CD1 TYR A 151 -24.151 20.394 -12.470 1.00 16.86 +ATOM 1153 CD2 TYR A 151 -23.563 22.619 -11.843 1.00 15.31 +ATOM 1154 CE1 TYR A 151 -24.255 20.033 -11.151 1.00 17.48 +ATOM 1155 CE2 TYR A 151 -23.663 22.262 -10.532 1.00 16.11 +ATOM 1156 CZ TYR A 151 -24.007 20.966 -10.177 1.00 17.77 +ATOM 1157 OH TYR A 151 -24.124 20.624 -8.835 1.00 20.48 +ATOM 1158 N PRO A 152 -21.081 23.879 -14.950 1.00 15.06 +ATOM 1159 CA PRO A 152 -20.169 24.831 -14.373 1.00 15.54 +ATOM 1160 C PRO A 152 -20.844 25.566 -13.215 1.00 16.21 +ATOM 1161 O PRO A 152 -22.038 25.866 -13.280 1.00 16.64 +ATOM 1162 CB PRO A 152 -19.938 25.794 -15.529 1.00 16.55 +ATOM 1163 CG PRO A 152 -21.075 25.559 -16.441 1.00 16.01 +ATOM 1164 CD PRO A 152 -21.228 24.086 -16.445 1.00 16.07 +ATOM 1165 N GLN A 153 -20.086 25.823 -12.166 1.00 16.49 +ATOM 1166 CA GLN A 153 -20.596 26.622 -11.046 1.00 16.26 +ATOM 1167 C GLN A 153 -19.409 27.105 -10.234 1.00 16.73 +ATOM 1168 O GLN A 153 -18.476 26.360 -10.012 1.00 16.28 +ATOM 1169 CB GLN A 153 -21.493 25.755 -10.189 1.00 16.18 +ATOM 1170 CG GLN A 153 -22.341 26.465 -9.124 1.00 15.49 +ATOM 1171 CD GLN A 153 -23.198 25.520 -8.343 1.00 17.39 +ATOM 1172 OE1 GLN A 153 -22.714 24.801 -7.461 1.00 17.72 +ATOM 1173 NE2 GLN A 153 -24.476 25.483 -8.674 1.00 18.52 +ATOM 1174 N ASP A 154 -19.440 28.358 -9.781 1.00 17.01 +ATOM 1175 CA ASP A 154 -18.349 28.867 -8.933 1.00 16.96 +ATOM 1176 C ASP A 154 -16.942 28.683 -9.528 1.00 16.53 +ATOM 1177 O ASP A 154 -15.988 28.470 -8.796 1.00 17.28 +ATOM 1178 CB ASP A 154 -18.428 28.256 -7.539 1.00 16.26 +ATOM 1179 CG ASP A 154 -19.861 28.069 -7.029 1.00 18.18 +ATOM 1180 OD1 ASP A 154 -20.612 29.086 -6.913 1.00 21.41 +ATOM 1181 OD2 ASP A 154 -20.207 26.909 -6.766 1.00 20.32 +ATOM 1182 N GLY A 155 -16.832 28.785 -10.840 1.00 17.09 +ATOM 1183 CA GLY A 155 -15.525 28.739 -11.495 1.00 17.18 +ATOM 1184 C GLY A 155 -14.924 27.368 -11.663 1.00 17.81 +ATOM 1185 O GLY A 155 -13.793 27.266 -12.132 1.00 19.42 +ATOM 1186 N VAL A 156 -15.679 26.328 -11.308 1.00 16.88 +ATOM 1187 CA VAL A 156 -15.211 24.934 -11.403 1.00 15.52 +ATOM 1188 C VAL A 156 -16.310 24.135 -12.125 1.00 14.74 +ATOM 1189 O VAL A 156 -17.388 24.637 -12.455 1.00 13.71 +ATOM 1190 CB VAL A 156 -14.893 24.314 -10.014 1.00 16.25 +ATOM 1191 CG1 VAL A 156 -13.685 25.033 -9.371 1.00 17.90 +ATOM 1192 CG2 VAL A 156 -16.057 24.353 -9.073 1.00 16.90 +ATOM 1193 N LEU A 157 -15.998 22.879 -12.423 1.00 14.06 +ATOM 1194 CA LEU A 157 -16.941 21.973 -13.050 1.00 14.57 +ATOM 1195 C LEU A 157 -17.417 21.026 -11.979 1.00 13.82 +ATOM 1196 O LEU A 157 -16.592 20.449 -11.237 1.00 14.19 +ATOM 1197 CB LEU A 157 -16.275 21.198 -14.209 1.00 14.52 +ATOM 1198 CG LEU A 157 -17.133 20.235 -15.025 1.00 16.58 +ATOM 1199 CD1 LEU A 157 -18.178 21.020 -15.733 1.00 17.01 +ATOM 1200 CD2 LEU A 157 -16.303 19.435 -16.026 1.00 17.47 +ATOM 1201 N LYS A 158 -18.734 20.879 -11.862 1.00 14.15 +ATOM 1202 CA LYS A 158 -19.317 19.984 -10.895 1.00 14.91 +ATOM 1203 C LYS A 158 -20.114 18.862 -11.548 1.00 14.31 +ATOM 1204 O LYS A 158 -20.710 19.053 -12.604 1.00 14.08 +ATOM 1205 CB LYS A 158 -20.170 20.736 -9.882 1.00 15.78 +ATOM 1206 CG LYS A 158 -19.466 21.927 -9.264 1.00 15.81 +ATOM 1207 CD LYS A 158 -20.196 22.539 -8.098 1.00 16.59 +ATOM 1208 CE LYS A 158 -19.395 23.690 -7.499 1.00 18.63 +ATOM 1209 NZ LYS A 158 -20.107 24.329 -6.336 1.00 16.99 +ATOM 1210 N GLY A 159 -20.102 17.673 -10.936 1.00 13.49 +ATOM 1211 CA GLY A 159 -20.856 16.526 -11.467 1.00 13.55 +ATOM 1212 C GLY A 159 -21.608 15.808 -10.388 1.00 13.23 +ATOM 1213 O GLY A 159 -21.160 15.738 -9.268 1.00 14.49 +ATOM 1214 N GLU A 160 -22.808 15.346 -10.746 1.00 13.43 +ATOM 1215 CA GLU A 160 -23.684 14.588 -9.880 1.00 14.18 +ATOM 1216 C GLU A 160 -24.095 13.301 -10.570 1.00 13.94 +ATOM 1217 O GLU A 160 -24.400 13.296 -11.779 1.00 13.50 +ATOM 1218 CB GLU A 160 -24.947 15.379 -9.554 1.00 14.56 +ATOM 1219 CG GLU A 160 -24.728 16.721 -8.931 1.00 17.12 +ATOM 1220 CD GLU A 160 -26.014 17.576 -8.825 1.00 20.10 +ATOM 1221 OE1 GLU A 160 -27.122 17.122 -9.190 1.00 26.69 +ATOM 1222 OE2 GLU A 160 -25.913 18.746 -8.342 1.00 24.99 +ATOM 1223 N ILE A 161 -24.083 12.223 -9.800 1.00 13.38 +ATOM 1224 CA ILE A 161 -24.581 10.913 -10.254 1.00 13.68 +ATOM 1225 C ILE A 161 -25.504 10.343 -9.190 1.00 13.35 +ATOM 1226 O ILE A 161 -25.148 10.282 -8.008 1.00 14.17 +ATOM 1227 CB ILE A 161 -23.439 9.889 -10.516 1.00 13.77 +ATOM 1228 CG1 ILE A 161 -22.241 10.522 -11.206 1.00 12.85 +ATOM 1229 CG2 ILE A 161 -23.983 8.680 -11.247 1.00 14.40 +ATOM 1230 CD1 ILE A 161 -21.138 9.488 -11.511 1.00 14.81 +ATOM 1231 N SER A 162 -26.701 9.931 -9.597 1.00 14.12 +ATOM 1232 CA SER A 162 -27.558 9.104 -8.767 1.00 15.51 +ATOM 1233 C SER A 162 -27.206 7.681 -9.143 1.00 15.74 +ATOM 1234 O SER A 162 -27.760 7.126 -10.094 1.00 16.53 +ATOM 1235 CB SER A 162 -29.034 9.415 -9.034 1.00 15.88 +ATOM 1236 OG SER A 162 -29.716 9.423 -7.792 1.00 19.71 +ATOM 1237 N HIS A 163 -26.229 7.116 -8.436 1.00 15.73 +ATOM 1238 CA HIS A 163 -25.599 5.905 -8.862 1.00 14.63 +ATOM 1239 C HIS A 163 -26.120 4.708 -8.056 1.00 14.14 +ATOM 1240 O HIS A 163 -26.880 4.863 -7.084 1.00 15.20 +ATOM 1241 CB HIS A 163 -24.069 6.059 -8.728 1.00 14.09 +ATOM 1242 CG HIS A 163 -23.285 5.324 -9.776 1.00 13.82 +ATOM 1243 ND1 HIS A 163 -23.752 4.197 -10.416 1.00 14.06 +ATOM 1244 CD2 HIS A 163 -22.020 5.506 -10.227 1.00 14.79 +ATOM 1245 CE1 HIS A 163 -22.827 3.747 -11.247 1.00 14.54 +ATOM 1246 NE2 HIS A 163 -21.765 4.522 -11.151 1.00 14.79 +ATOM 1247 N ALA A 164 -25.710 3.519 -8.455 1.00 14.20 +ATOM 1248 CA ALA A 164 -26.079 2.311 -7.759 1.00 14.22 +ATOM 1249 C ALA A 164 -25.122 1.168 -8.058 1.00 14.18 +ATOM 1250 O ALA A 164 -24.661 1.007 -9.195 1.00 14.96 +ATOM 1251 CB ALA A 164 -27.484 1.902 -8.110 1.00 15.35 +ATOM 1252 N LEU A 165 -24.852 0.396 -7.011 1.00 14.77 +ATOM 1253 CA LEU A 165 -24.147 -0.850 -7.120 1.00 14.99 +ATOM 1254 C LEU A 165 -25.129 -2.006 -7.199 1.00 16.22 +ATOM 1255 O LEU A 165 -26.144 -2.012 -6.509 1.00 16.95 +ATOM 1256 CB LEU A 165 -23.252 -1.034 -5.896 1.00 14.90 +ATOM 1257 CG LEU A 165 -21.893 -0.351 -5.949 1.00 15.13 +ATOM 1258 CD1 LEU A 165 -21.222 -0.301 -4.573 1.00 16.78 +ATOM 1259 CD2 LEU A 165 -20.997 -1.050 -6.936 1.00 16.21 +ATOM 1260 N LYS A 166 -24.829 -2.974 -8.033 1.00 16.85 +ATOM 1261 CA LYS A 166 -25.590 -4.202 -8.012 1.00 18.15 +ATOM 1262 C LYS A 166 -25.232 -4.978 -6.753 1.00 16.91 +ATOM 1263 O LYS A 166 -24.072 -4.933 -6.281 1.00 16.29 +ATOM 1264 CB LYS A 166 -25.288 -5.041 -9.224 1.00 19.11 +ATOM 1265 CG LYS A 166 -25.501 -4.296 -10.499 1.00 24.01 +ATOM 1266 CD LYS A 166 -24.398 -4.640 -11.485 1.00 24.40 +ATOM 1267 CE LYS A 166 -24.423 -6.110 -11.804 1.00 27.36 +ATOM 1268 NZ LYS A 166 -23.313 -6.401 -12.740 1.00 32.00 +ATOM 1269 N LEU A 167 -26.212 -5.712 -6.219 1.00 16.33 +ATOM 1270 CA LEU A 167 -25.962 -6.645 -5.132 1.00 17.88 +ATOM 1271 C LEU A 167 -25.969 -8.078 -5.667 1.00 19.00 +ATOM 1272 O LEU A 167 -26.697 -8.378 -6.643 1.00 19.90 +ATOM 1273 CB LEU A 167 -27.011 -6.486 -4.049 1.00 16.90 +ATOM 1274 CG LEU A 167 -27.032 -5.169 -3.266 1.00 19.40 +ATOM 1275 CD1 LEU A 167 -28.196 -5.114 -2.316 1.00 21.02 +ATOM 1276 CD2 LEU A 167 -25.722 -5.000 -2.515 1.00 18.84 +ATOM 1277 N LYS A 168 -25.137 -8.924 -5.071 1.00 19.03 +ATOM 1278 CA LYS A 168 -25.063 -10.327 -5.467 1.00 21.23 +ATOM 1279 C LYS A 168 -26.434 -11.014 -5.433 1.00 22.47 +ATOM 1280 O LYS A 168 -26.682 -11.917 -6.230 1.00 23.46 +ATOM 1281 CB LYS A 168 -24.048 -11.064 -4.610 1.00 20.39 +ATOM 1282 CG LYS A 168 -22.615 -10.626 -4.851 1.00 21.11 +ATOM 1283 CD LYS A 168 -21.683 -11.315 -3.873 1.00 21.74 +ATOM 1284 CE LYS A 168 -20.226 -11.055 -4.111 1.00 23.84 +ATOM 1285 NZ LYS A 168 -19.340 -11.817 -3.193 1.00 27.00 +ATOM 1286 N ASP A 169 -27.333 -10.585 -4.560 1.00 24.06 +ATOM 1287 CA ASP A 169 -28.719 -11.102 -4.564 1.00 26.08 +ATOM 1288 C ASP A 169 -29.622 -10.581 -5.689 1.00 27.30 +ATOM 1289 O ASP A 169 -30.763 -11.061 -5.844 1.00 29.75 +ATOM 1290 CB ASP A 169 -29.394 -10.835 -3.215 1.00 27.41 +ATOM 1291 CG ASP A 169 -29.571 -9.335 -2.904 1.00 29.89 +ATOM 1292 OD1 ASP A 169 -29.875 -9.025 -1.722 1.00 35.15 +ATOM 1293 OD2 ASP A 169 -29.455 -8.471 -3.812 1.00 33.12 +ATOM 1294 N GLY A 170 -29.152 -9.612 -6.466 1.00 27.21 +ATOM 1295 CA GLY A 170 -29.926 -9.052 -7.582 1.00 26.44 +ATOM 1296 C GLY A 170 -30.613 -7.703 -7.381 1.00 26.36 +ATOM 1297 O GLY A 170 -31.108 -7.115 -8.355 1.00 27.25 +ATOM 1298 N GLY A 171 -30.660 -7.203 -6.150 1.00 24.34 +ATOM 1299 CA GLY A 171 -31.133 -5.843 -5.905 1.00 23.00 +ATOM 1300 C GLY A 171 -30.035 -4.804 -6.138 1.00 20.24 +ATOM 1301 O GLY A 171 -29.051 -5.064 -6.804 1.00 19.57 +ATOM 1302 N HIS A 172 -30.224 -3.640 -5.537 1.00 18.89 +ATOM 1303 CA HIS A 172 -29.317 -2.501 -5.737 1.00 18.65 +ATOM 1304 C HIS A 172 -28.971 -1.865 -4.418 1.00 18.04 +ATOM 1305 O HIS A 172 -29.705 -1.982 -3.419 1.00 18.88 +ATOM 1306 CB HIS A 172 -29.988 -1.412 -6.583 1.00 18.87 +ATOM 1307 CG HIS A 172 -30.421 -1.845 -7.941 1.00 16.79 +ATOM 1308 ND1 HIS A 172 -31.656 -2.414 -8.190 1.00 16.38 +ATOM 1309 CD2 HIS A 172 -29.793 -1.763 -9.134 1.00 15.79 +ATOM 1310 CE1 HIS A 172 -31.758 -2.658 -9.488 1.00 16.29 +ATOM 1311 NE2 HIS A 172 -30.657 -2.233 -10.085 1.00 13.59 +ATOM 1312 N TYR A 173 -27.878 -1.116 -4.444 1.00 16.26 +ATOM 1313 CA TYR A 173 -27.381 -0.421 -3.281 1.00 15.90 +ATOM 1314 C TYR A 173 -26.987 0.935 -3.787 1.00 14.87 +ATOM 1315 O TYR A 173 -25.990 1.064 -4.511 1.00 15.51 +ATOM 1316 CB TYR A 173 -26.188 -1.184 -2.709 1.00 15.35 +ATOM 1317 CG TYR A 173 -25.427 -0.526 -1.561 1.00 15.43 +ATOM 1318 CD1 TYR A 173 -26.070 -0.039 -0.430 1.00 15.35 +ATOM 1319 CD2 TYR A 173 -24.031 -0.412 -1.621 1.00 15.58 +ATOM 1320 CE1 TYR A 173 -25.345 0.555 0.596 1.00 15.12 +ATOM 1321 CE2 TYR A 173 -23.320 0.165 -0.620 1.00 14.36 +ATOM 1322 CZ TYR A 173 -23.953 0.641 0.493 1.00 13.80 +ATOM 1323 OH TYR A 173 -23.212 1.204 1.507 1.00 16.27 +ATOM 1324 N THR A 174 -27.749 1.941 -3.412 1.00 14.22 +ATOM 1325 CA THR A 174 -27.672 3.237 -4.098 1.00 14.38 +ATOM 1326 C THR A 174 -26.646 4.149 -3.467 1.00 14.61 +ATOM 1327 O THR A 174 -26.341 4.047 -2.291 1.00 14.30 +ATOM 1328 CB THR A 174 -29.034 3.918 -4.215 1.00 15.89 +ATOM 1329 OG1 THR A 174 -29.590 4.143 -2.920 1.00 16.84 +ATOM 1330 CG2 THR A 174 -29.950 3.034 -5.039 1.00 16.94 +ATOM 1331 N CYS A 175 -26.128 5.065 -4.274 1.00 14.86 +ATOM 1332 CA CYS A 175 -25.045 5.928 -3.879 1.00 15.24 +ATOM 1333 C CYS A 175 -25.086 7.212 -4.674 1.00 15.54 +ATOM 1334 O CYS A 175 -25.014 7.146 -5.910 1.00 16.11 +ATOM 1335 CB CYS A 175 -23.718 5.247 -4.184 1.00 14.92 +ATOM 1336 SG CYS A 175 -22.247 6.251 -3.692 1.00 17.00 +ATOM 1337 N ASP A 176 -25.178 8.341 -3.978 1.00 14.60 +ATOM 1338 CA ASP A 176 -25.110 9.641 -4.623 1.00 15.52 +ATOM 1339 C ASP A 176 -23.664 10.130 -4.677 1.00 14.74 +ATOM 1340 O ASP A 176 -22.990 10.200 -3.654 1.00 14.89 +ATOM 1341 CB ASP A 176 -25.969 10.684 -3.941 1.00 16.63 +ATOM 1342 CG ASP A 176 -27.427 10.537 -4.286 1.00 21.41 +ATOM 1343 OD1 ASP A 176 -27.849 10.977 -5.384 1.00 23.10 +ATOM 1344 OD2 ASP A 176 -28.120 9.940 -3.451 1.00 26.64 +ATOM 1345 N PHE A 177 -23.204 10.428 -5.876 1.00 14.88 +ATOM 1346 CA PHE A 177 -21.853 10.969 -6.097 1.00 14.54 +ATOM 1347 C PHE A 177 -21.983 12.465 -6.295 1.00 14.64 +ATOM 1348 O PHE A 177 -22.872 12.932 -7.050 1.00 14.16 +ATOM 1349 CB PHE A 177 -21.231 10.500 -7.405 1.00 14.75 +ATOM 1350 CG PHE A 177 -20.679 9.101 -7.416 1.00 14.56 +ATOM 1351 CD1 PHE A 177 -21.393 8.005 -6.979 1.00 17.04 +ATOM 1352 CD2 PHE A 177 -19.417 8.903 -7.906 1.00 15.98 +ATOM 1353 CE1 PHE A 177 -20.840 6.733 -7.027 1.00 15.99 +ATOM 1354 CE2 PHE A 177 -18.867 7.642 -7.972 1.00 14.98 +ATOM 1355 CZ PHE A 177 -19.570 6.565 -7.530 1.00 15.87 +ATOM 1356 N LYS A 178 -21.073 13.220 -5.687 1.00 13.99 +ATOM 1357 CA LYS A 178 -20.906 14.627 -6.010 1.00 14.16 +ATOM 1358 C LYS A 178 -19.412 14.829 -6.201 1.00 15.02 +ATOM 1359 O LYS A 178 -18.658 14.485 -5.335 1.00 15.24 +ATOM 1360 CB LYS A 178 -21.450 15.558 -4.909 1.00 15.62 +ATOM 1361 CG LYS A 178 -20.931 16.986 -4.982 1.00 18.26 +ATOM 1362 CD LYS A 178 -21.596 17.765 -6.105 1.00 23.35 +ATOM 1363 CE LYS A 178 -23.044 18.149 -5.792 1.00 23.98 +ATOM 1364 NZ LYS A 178 -23.262 18.915 -4.486 1.00 25.51 +ATOM 1365 N THR A 179 -19.026 15.380 -7.331 1.00 14.35 +ATOM 1366 CA THR A 179 -17.593 15.593 -7.654 1.00 13.97 +ATOM 1367 C THR A 179 -17.375 17.034 -8.108 1.00 15.24 +ATOM 1368 O THR A 179 -18.231 17.623 -8.813 1.00 14.13 +ATOM 1369 CB THR A 179 -17.073 14.618 -8.708 1.00 14.27 +ATOM 1370 OG1 THR A 179 -17.644 13.300 -8.494 1.00 14.48 +ATOM 1371 CG2 THR A 179 -15.527 14.528 -8.678 1.00 14.70 +ATOM 1372 N VAL A 180 -16.242 17.586 -7.690 1.00 14.13 +ATOM 1373 CA VAL A 180 -15.806 18.925 -8.108 1.00 15.15 +ATOM 1374 C VAL A 180 -14.472 18.765 -8.829 1.00 15.38 +ATOM 1375 O VAL A 180 -13.518 18.194 -8.258 1.00 15.26 +ATOM 1376 CB VAL A 180 -15.640 19.890 -6.932 1.00 16.02 +ATOM 1377 CG1 VAL A 180 -15.062 21.201 -7.412 1.00 17.30 +ATOM 1378 CG2 VAL A 180 -16.969 20.154 -6.252 1.00 18.74 +ATOM 1379 N TYR A 181 -14.451 19.181 -10.090 1.00 14.81 +ATOM 1380 CA TYR A 181 -13.280 19.103 -10.967 1.00 14.92 +ATOM 1381 C TYR A 181 -12.715 20.515 -11.153 1.00 15.74 +ATOM 1382 O TYR A 181 -13.434 21.426 -11.544 1.00 14.95 +ATOM 1383 CB TYR A 181 -13.649 18.477 -12.319 1.00 15.17 +ATOM 1384 CG TYR A 181 -14.441 17.180 -12.211 1.00 14.25 +ATOM 1385 CD1 TYR A 181 -13.808 15.970 -12.162 1.00 16.77 +ATOM 1386 CD2 TYR A 181 -15.819 17.188 -12.197 1.00 15.32 +ATOM 1387 CE1 TYR A 181 -14.535 14.797 -12.051 1.00 15.29 +ATOM 1388 CE2 TYR A 181 -16.551 16.016 -12.103 1.00 13.02 +ATOM 1389 CZ TYR A 181 -15.911 14.828 -12.058 1.00 16.88 +ATOM 1390 OH TYR A 181 -16.634 13.659 -11.926 1.00 17.27 +ATOM 1391 N LYS A 182 -11.426 20.661 -10.879 1.00 16.23 +ATOM 1392 CA LYS A 182 -10.760 21.985 -10.907 1.00 16.89 +ATOM 1393 C LYS A 182 -9.447 21.919 -11.665 1.00 16.11 +ATOM 1394 O LYS A 182 -8.491 21.257 -11.246 1.00 16.71 +ATOM 1395 CB LYS A 182 -10.527 22.467 -9.470 1.00 18.47 +ATOM 1396 CG LYS A 182 -11.660 22.199 -8.499 1.00 19.39 +ATOM 1397 CD LYS A 182 -11.297 22.484 -7.008 1.00 22.71 +ATOM 1398 CE LYS A 182 -11.470 23.967 -6.588 1.00 27.34 +ATOM 1399 NZ LYS A 182 -10.199 24.720 -6.196 1.00 30.58 +ATOM 1400 N ALA A 183 -9.410 22.608 -12.793 1.00 15.25 +ATOM 1401 CA ALA A 183 -8.157 22.779 -13.536 1.00 15.36 +ATOM 1402 C ALA A 183 -7.124 23.575 -12.722 1.00 16.27 +ATOM 1403 O ALA A 183 -7.473 24.469 -11.934 1.00 16.71 +ATOM 1404 CB ALA A 183 -8.441 23.489 -14.879 1.00 15.28 +ATOM 1405 N LYS A 184 -5.858 23.256 -12.914 1.00 15.95 +ATOM 1406 CA LYS A 184 -4.794 23.891 -12.121 1.00 18.09 +ATOM 1407 C LYS A 184 -4.445 25.245 -12.640 1.00 20.02 +ATOM 1408 O LYS A 184 -3.800 26.020 -11.918 1.00 22.19 +ATOM 1409 CB LYS A 184 -3.551 23.028 -12.046 1.00 17.67 +ATOM 1410 CG LYS A 184 -3.804 21.761 -11.250 1.00 16.87 +ATOM 1411 CD LYS A 184 -2.764 20.713 -11.563 1.00 17.41 +ATOM 1412 CE LYS A 184 -2.880 19.471 -10.730 1.00 16.17 +ATOM 1413 NZ LYS A 184 -1.883 18.491 -11.147 1.00 17.16 +ATOM 1414 N LYS A 185 -4.864 25.525 -13.863 1.00 21.00 +ATOM 1415 CA LYS A 185 -4.764 26.864 -14.476 1.00 22.48 +ATOM 1416 C LYS A 185 -6.144 27.238 -15.048 1.00 23.67 +ATOM 1417 O LYS A 185 -6.994 26.374 -15.267 1.00 22.13 +ATOM 1418 CB LYS A 185 -3.723 26.803 -15.579 1.00 23.06 +ATOM 1419 CG LYS A 185 -4.208 26.035 -16.808 1.00 26.03 +ATOM 1420 CD LYS A 185 -3.079 25.559 -17.723 1.00 26.20 +ATOM 1421 CE LYS A 185 -3.564 24.560 -18.786 1.00 28.13 +ATOM 1422 NZ LYS A 185 -2.428 24.258 -19.723 1.00 29.88 +ATOM 1423 N PRO A 186 -6.385 28.523 -15.298 1.00 23.43 +ATOM 1424 CA PRO A 186 -7.671 28.874 -15.867 1.00 23.60 +ATOM 1425 C PRO A 186 -7.849 28.271 -17.262 1.00 23.71 +ATOM 1426 O PRO A 186 -7.009 28.474 -18.154 1.00 25.25 +ATOM 1427 CB PRO A 186 -7.621 30.419 -15.931 1.00 24.40 +ATOM 1428 CG PRO A 186 -6.183 30.744 -15.956 1.00 25.11 +ATOM 1429 CD PRO A 186 -5.516 29.657 -15.204 1.00 24.13 +ATOM 1430 N VAL A 187 -8.892 27.469 -17.427 1.00 23.98 +ATOM 1431 CA VAL A 187 -9.278 26.987 -18.743 1.00 23.47 +ATOM 1432 C VAL A 187 -10.798 27.146 -18.912 1.00 23.59 +ATOM 1433 O VAL A 187 -11.560 27.175 -17.939 1.00 21.99 +ATOM 1434 CB VAL A 187 -8.763 25.523 -19.072 1.00 25.27 +ATOM 1435 CG1 VAL A 187 -7.227 25.448 -19.115 1.00 26.09 +ATOM 1436 CG2 VAL A 187 -9.326 24.488 -18.124 1.00 25.44 +ATOM 1437 N GLN A 188 -11.205 27.222 -20.173 1.00 22.77 +ATOM 1438 CA GLN A 188 -12.587 27.383 -20.573 1.00 23.05 +ATOM 1439 C GLN A 188 -13.462 26.296 -19.968 1.00 21.59 +ATOM 1440 O GLN A 188 -13.220 25.118 -20.188 1.00 22.27 +ATOM 1441 CB GLN A 188 -12.677 27.288 -22.089 1.00 23.18 +ATOM 1442 CG GLN A 188 -14.104 27.198 -22.618 1.00 25.02 +ATOM 1443 CD GLN A 188 -14.837 28.545 -22.627 1.00 25.80 +ATOM 1444 OE1 GLN A 188 -14.349 29.515 -23.194 1.00 31.14 +ATOM 1445 NE2 GLN A 188 -15.988 28.605 -21.977 1.00 31.43 +ATOM 1446 N LEU A 189 -14.478 26.706 -19.222 1.00 21.15 +ATOM 1447 CA LEU A 189 -15.480 25.749 -18.731 1.00 19.94 +ATOM 1448 C LEU A 189 -16.473 25.426 -19.809 1.00 20.61 +ATOM 1449 O LEU A 189 -16.874 26.321 -20.562 1.00 20.73 +ATOM 1450 CB LEU A 189 -16.229 26.323 -17.537 1.00 19.87 +ATOM 1451 CG LEU A 189 -15.444 26.336 -16.231 1.00 19.82 +ATOM 1452 CD1 LEU A 189 -16.127 27.335 -15.301 1.00 19.95 +ATOM 1453 CD2 LEU A 189 -15.388 24.934 -15.630 1.00 19.09 +ATOM 1454 N PRO A 190 -16.930 24.155 -19.888 1.00 17.59 +ATOM 1455 CA PRO A 190 -18.058 23.849 -20.745 1.00 18.10 +ATOM 1456 C PRO A 190 -19.357 24.285 -20.107 1.00 17.28 +ATOM 1457 O PRO A 190 -19.386 24.577 -18.904 1.00 17.36 +ATOM 1458 CB PRO A 190 -18.050 22.310 -20.786 1.00 17.82 +ATOM 1459 CG PRO A 190 -17.556 21.961 -19.442 1.00 18.55 +ATOM 1460 CD PRO A 190 -16.474 22.945 -19.156 1.00 18.90 +ATOM 1461 N GLY A 191 -20.442 24.256 -20.873 1.00 16.10 +ATOM 1462 CA GLY A 191 -21.759 24.293 -20.327 1.00 16.96 +ATOM 1463 C GLY A 191 -22.234 22.944 -19.808 1.00 16.56 +ATOM 1464 O GLY A 191 -21.477 21.948 -19.837 1.00 17.06 +ATOM 1465 N ASN A 192 -23.485 22.897 -19.385 1.00 17.33 +ATOM 1466 CA ASN A 192 -24.094 21.670 -18.920 1.00 17.74 +ATOM 1467 C ASN A 192 -23.950 20.564 -19.976 1.00 18.21 +ATOM 1468 O ASN A 192 -24.139 20.794 -21.170 1.00 18.78 +ATOM 1469 CB ASN A 192 -25.567 21.913 -18.636 1.00 19.55 +ATOM 1470 CG ASN A 192 -26.351 20.622 -18.406 1.00 20.92 +ATOM 1471 OD1 ASN A 192 -27.323 20.329 -19.096 1.00 24.16 +ATOM 1472 ND2 ASN A 192 -25.925 19.853 -17.410 1.00 27.43 +ATOM 1473 N HIS A 193 -23.529 19.378 -19.530 1.00 16.62 +ATOM 1474 CA HIS A 193 -23.560 18.197 -20.376 1.00 15.91 +ATOM 1475 C HIS A 193 -23.687 16.954 -19.517 1.00 15.26 +ATOM 1476 O HIS A 193 -23.720 17.032 -18.288 1.00 15.67 +ATOM 1477 CB HIS A 193 -22.357 18.108 -21.328 1.00 15.31 +ATOM 1478 CG HIS A 193 -20.989 18.055 -20.674 1.00 15.80 +ATOM 1479 ND1 HIS A 193 -20.438 19.131 -19.992 1.00 16.30 +ATOM 1480 CD2 HIS A 193 -20.003 17.115 -20.727 1.00 15.66 +ATOM 1481 CE1 HIS A 193 -19.194 18.815 -19.616 1.00 17.94 +ATOM 1482 NE2 HIS A 193 -18.900 17.594 -20.056 1.00 19.36 +ATOM 1483 N TYR A 194 -23.781 15.821 -20.196 1.00 15.21 +ATOM 1484 CA TYR A 194 -23.913 14.522 -19.547 1.00 15.68 +ATOM 1485 C TYR A 194 -22.799 13.625 -20.035 1.00 16.71 +ATOM 1486 O TYR A 194 -22.382 13.743 -21.178 1.00 16.41 +ATOM 1487 CB TYR A 194 -25.279 13.908 -19.868 1.00 17.62 +ATOM 1488 CG TYR A 194 -26.371 14.659 -19.160 1.00 18.93 +ATOM 1489 CD1 TYR A 194 -26.856 15.860 -19.681 1.00 21.95 +ATOM 1490 CD2 TYR A 194 -26.798 14.271 -17.917 1.00 18.98 +ATOM 1491 CE1 TYR A 194 -27.804 16.591 -19.007 1.00 23.12 +ATOM 1492 CE2 TYR A 194 -27.758 14.974 -17.250 1.00 20.45 +ATOM 1493 CZ TYR A 194 -28.241 16.140 -17.787 1.00 22.73 +ATOM 1494 OH TYR A 194 -29.204 16.865 -17.090 1.00 26.54 +ATOM 1495 N VAL A 195 -22.313 12.742 -19.154 1.00 14.51 +ATOM 1496 CA VAL A 195 -21.332 11.753 -19.553 1.00 14.98 +ATOM 1497 C VAL A 195 -21.876 10.382 -19.173 1.00 14.45 +ATOM 1498 O VAL A 195 -22.198 10.141 -17.995 1.00 14.56 +ATOM 1499 CB VAL A 195 -19.979 12.011 -18.864 1.00 14.92 +ATOM 1500 CG1 VAL A 195 -19.032 10.809 -19.056 1.00 16.59 +ATOM 1501 CG2 VAL A 195 -19.318 13.284 -19.387 1.00 15.13 +ATOM 1502 N ASP A 196 -22.026 9.509 -20.157 1.00 14.12 +ATOM 1503 CA ASP A 196 -22.357 8.100 -19.911 1.00 15.31 +ATOM 1504 C ASP A 196 -21.061 7.335 -19.674 1.00 15.43 +ATOM 1505 O ASP A 196 -20.140 7.451 -20.478 1.00 15.90 +ATOM 1506 CB ASP A 196 -23.056 7.505 -21.120 1.00 14.49 +ATOM 1507 CG ASP A 196 -24.416 8.130 -21.392 1.00 16.23 +ATOM 1508 OD1 ASP A 196 -25.123 8.524 -20.446 1.00 16.31 +ATOM 1509 OD2 ASP A 196 -24.792 8.189 -22.574 1.00 18.43 +ATOM 1510 N SER A 197 -20.993 6.602 -18.574 1.00 15.40 +ATOM 1511 CA SER A 197 -19.822 5.766 -18.247 1.00 17.22 +ATOM 1512 C SER A 197 -20.289 4.350 -17.990 1.00 16.66 +ATOM 1513 O SER A 197 -21.421 4.093 -17.544 1.00 17.33 +ATOM 1514 CB SER A 197 -19.120 6.252 -17.004 1.00 18.79 +ATOM 1515 OG SER A 197 -17.835 5.668 -16.871 1.00 22.67 +ATOM 1516 N LYS A 198 -19.381 3.427 -18.261 1.00 15.93 +ATOM 1517 CA LYS A 198 -19.578 2.042 -17.889 1.00 16.26 +ATOM 1518 C LYS A 198 -18.251 1.508 -17.443 1.00 13.82 +ATOM 1519 O LYS A 198 -17.309 1.518 -18.223 1.00 13.94 +ATOM 1520 CB LYS A 198 -20.057 1.235 -19.086 1.00 17.77 +ATOM 1521 CG LYS A 198 -20.563 -0.139 -18.733 1.00 19.31 +ATOM 1522 CD LYS A 198 -21.068 -0.779 -20.037 1.00 21.82 +ATOM 1523 CE LYS A 198 -21.450 -2.232 -19.901 1.00 25.20 +ATOM 1524 NZ LYS A 198 -20.270 -3.075 -19.536 1.00 28.65 +ATOM 1525 N LEU A 199 -18.200 1.081 -16.182 1.00 13.99 +ATOM 1526 CA LEU A 199 -16.965 0.525 -15.601 1.00 14.39 +ATOM 1527 C LEU A 199 -17.193 -0.935 -15.270 1.00 14.84 +ATOM 1528 O LEU A 199 -18.150 -1.264 -14.559 1.00 15.54 +ATOM 1529 CB LEU A 199 -16.560 1.283 -14.334 1.00 14.22 +ATOM 1530 CG LEU A 199 -15.129 1.045 -13.835 1.00 14.62 +ATOM 1531 CD1 LEU A 199 -14.674 2.217 -12.944 1.00 15.44 +ATOM 1532 CD2 LEU A 199 -14.961 -0.275 -13.099 1.00 13.47 +ATOM 1533 N ASP A 200 -16.333 -1.780 -15.832 1.00 15.10 +ATOM 1534 CA ASP A 200 -16.391 -3.230 -15.644 1.00 15.60 +ATOM 1535 C ASP A 200 -15.130 -3.688 -14.908 1.00 15.90 +ATOM 1536 O ASP A 200 -14.017 -3.335 -15.294 1.00 16.47 +ATOM 1537 CB ASP A 200 -16.429 -3.944 -17.004 1.00 16.33 +ATOM 1538 CG ASP A 200 -17.615 -3.546 -17.895 1.00 22.34 +ATOM 1539 OD1 ASP A 200 -18.720 -3.451 -17.360 1.00 24.99 +ATOM 1540 OD2 ASP A 200 -17.402 -3.333 -19.124 1.00 24.76 +ATOM 1541 N ILE A 201 -15.314 -4.528 -13.896 1.00 15.36 +ATOM 1542 CA ILE A 201 -14.166 -5.298 -13.381 1.00 15.96 +ATOM 1543 C ILE A 201 -14.037 -6.517 -14.294 1.00 16.24 +ATOM 1544 O ILE A 201 -14.910 -7.403 -14.259 1.00 17.16 +ATOM 1545 CB ILE A 201 -14.359 -5.746 -11.944 1.00 15.93 +ATOM 1546 CG1 ILE A 201 -14.566 -4.551 -11.000 1.00 17.97 +ATOM 1547 CG2 ILE A 201 -13.179 -6.640 -11.504 1.00 15.16 +ATOM 1548 CD1 ILE A 201 -13.525 -3.515 -11.012 1.00 19.05 +ATOM 1549 N THR A 202 -12.966 -6.566 -15.094 1.00 16.29 +ATOM 1550 CA THR A 202 -12.774 -7.567 -16.127 1.00 16.22 +ATOM 1551 C THR A 202 -11.977 -8.784 -15.644 1.00 16.11 +ATOM 1552 O THR A 202 -12.022 -9.875 -16.274 1.00 16.42 +ATOM 1553 CB THR A 202 -12.126 -6.977 -17.392 1.00 18.04 +ATOM 1554 OG1 THR A 202 -12.401 -7.800 -18.539 1.00 18.93 +ATOM 1555 CG2 THR A 202 -10.611 -6.814 -17.186 1.00 18.31 +ATOM 1556 N ASN A 203 -11.254 -8.620 -14.547 1.00 14.90 +ATOM 1557 CA ASN A 203 -10.567 -9.740 -13.917 1.00 15.07 +ATOM 1558 C ASN A 203 -10.157 -9.366 -12.513 1.00 15.57 +ATOM 1559 O ASN A 203 -10.057 -8.192 -12.178 1.00 14.30 +ATOM 1560 CB ASN A 203 -9.330 -10.207 -14.695 1.00 14.19 +ATOM 1561 CG ASN A 203 -9.375 -11.715 -15.050 1.00 15.31 +ATOM 1562 OD1 ASN A 203 -8.544 -12.503 -14.598 1.00 16.29 +ATOM 1563 ND2 ASN A 203 -10.360 -12.099 -15.840 1.00 23.78 +ATOM 1564 N HIS A 204 -9.875 -10.386 -11.715 1.00 14.59 +ATOM 1565 CA HIS A 204 -9.371 -10.204 -10.382 1.00 15.43 +ATOM 1566 C HIS A 204 -8.924 -11.571 -9.893 1.00 15.94 +ATOM 1567 O HIS A 204 -9.479 -12.583 -10.316 1.00 16.26 +ATOM 1568 CB HIS A 204 -10.442 -9.653 -9.453 1.00 14.63 +ATOM 1569 CG HIS A 204 -11.693 -10.475 -9.412 1.00 14.45 +ATOM 1570 ND1 HIS A 204 -11.851 -11.556 -8.570 1.00 15.51 +ATOM 1571 CD2 HIS A 204 -12.842 -10.365 -10.108 1.00 14.61 +ATOM 1572 CE1 HIS A 204 -13.051 -12.078 -8.764 1.00 16.39 +ATOM 1573 NE2 HIS A 204 -13.674 -11.367 -9.691 1.00 14.32 +ATOM 1574 N ASN A 205 -7.971 -11.570 -8.979 1.00 16.53 +ATOM 1575 CA ASN A 205 -7.630 -12.797 -8.287 1.00 17.56 +ATOM 1576 C ASN A 205 -8.628 -13.058 -7.153 1.00 18.45 +ATOM 1577 O ASN A 205 -9.568 -12.265 -6.904 1.00 18.73 +ATOM 1578 CB ASN A 205 -6.166 -12.789 -7.867 1.00 18.08 +ATOM 1579 CG ASN A 205 -5.802 -11.710 -6.895 1.00 18.49 +ATOM 1580 OD1 ASN A 205 -6.603 -10.894 -6.501 1.00 16.84 +ATOM 1581 ND2 ASN A 205 -4.525 -11.716 -6.483 1.00 19.00 +ATOM 1582 N GLU A 206 -8.492 -14.193 -6.467 1.00 19.83 +ATOM 1583 CA GLU A 206 -9.566 -14.570 -5.580 1.00 21.08 +ATOM 1584 C GLU A 206 -9.792 -13.580 -4.434 1.00 20.26 +ATOM 1585 O GLU A 206 -10.944 -13.382 -4.022 1.00 20.72 +ATOM 1586 CB GLU A 206 -9.344 -15.980 -5.042 1.00 21.60 +ATOM 1587 CG GLU A 206 -9.292 -17.019 -6.152 1.00 25.18 +ATOM 1588 CD GLU A 206 -10.083 -18.273 -5.818 1.00 28.60 +ATOM 1589 OE1 GLU A 206 -11.320 -18.158 -5.597 1.00 38.19 +ATOM 1590 OE2 GLU A 206 -9.457 -19.374 -5.810 1.00 37.77 +ATOM 1591 N ASP A 207 -8.726 -12.923 -3.955 1.00 19.98 +ATOM 1592 CA ASP A 207 -8.858 -12.049 -2.776 1.00 19.22 +ATOM 1593 C ASP A 207 -8.782 -10.567 -3.150 1.00 18.24 +ATOM 1594 O ASP A 207 -8.653 -9.695 -2.282 1.00 18.82 +ATOM 1595 CB ASP A 207 -7.817 -12.402 -1.682 1.00 18.96 +ATOM 1596 CG ASP A 207 -6.397 -12.403 -2.204 1.00 21.92 +ATOM 1597 OD1 ASP A 207 -6.091 -11.564 -3.068 1.00 21.80 +ATOM 1598 OD2 ASP A 207 -5.569 -13.268 -1.767 1.00 25.13 +ATOM 1599 N TYR A 208 -8.919 -10.291 -4.446 1.00 17.00 +ATOM 1600 CA TYR A 208 -8.967 -8.929 -4.964 1.00 16.52 +ATOM 1601 C TYR A 208 -7.717 -8.120 -4.607 1.00 16.30 +ATOM 1602 O TYR A 208 -7.785 -6.883 -4.469 1.00 17.22 +ATOM 1603 CB TYR A 208 -10.229 -8.206 -4.516 1.00 17.51 +ATOM 1604 CG TYR A 208 -11.397 -8.329 -5.465 1.00 16.95 +ATOM 1605 CD1 TYR A 208 -12.205 -9.443 -5.438 1.00 18.60 +ATOM 1606 CD2 TYR A 208 -11.664 -7.341 -6.383 1.00 16.32 +ATOM 1607 CE1 TYR A 208 -13.264 -9.547 -6.266 1.00 20.37 +ATOM 1608 CE2 TYR A 208 -12.744 -7.442 -7.213 1.00 17.92 +ATOM 1609 CZ TYR A 208 -13.524 -8.554 -7.156 1.00 18.80 +ATOM 1610 OH TYR A 208 -14.619 -8.641 -8.007 1.00 21.61 +ATOM 1611 N THR A 209 -6.577 -8.793 -4.520 1.00 15.77 +ATOM 1612 CA THR A 209 -5.303 -8.082 -4.378 1.00 15.45 +ATOM 1613 C THR A 209 -4.698 -7.696 -5.731 1.00 15.76 +ATOM 1614 O THR A 209 -3.816 -6.858 -5.785 1.00 15.37 +ATOM 1615 CB THR A 209 -4.297 -8.874 -3.523 1.00 16.47 +ATOM 1616 OG1 THR A 209 -4.135 -10.168 -4.090 1.00 18.51 +ATOM 1617 CG2 THR A 209 -4.820 -8.944 -2.110 1.00 18.02 +ATOM 1618 N VAL A 210 -5.204 -8.272 -6.813 1.00 14.27 +ATOM 1619 CA VAL A 210 -4.860 -7.848 -8.183 1.00 14.06 +ATOM 1620 C VAL A 210 -6.174 -7.779 -8.963 1.00 12.69 +ATOM 1621 O VAL A 210 -6.961 -8.706 -8.940 1.00 14.24 +ATOM 1622 CB VAL A 210 -3.876 -8.798 -8.914 1.00 14.82 +ATOM 1623 CG1 VAL A 210 -3.665 -8.356 -10.339 1.00 14.99 +ATOM 1624 CG2 VAL A 210 -2.553 -8.809 -8.211 1.00 16.19 +ATOM 1625 N VAL A 211 -6.425 -6.644 -9.589 1.00 12.29 +ATOM 1626 CA VAL A 211 -7.712 -6.346 -10.234 1.00 12.65 +ATOM 1627 C VAL A 211 -7.471 -5.611 -11.560 1.00 12.96 +ATOM 1628 O VAL A 211 -6.620 -4.691 -11.624 1.00 13.26 +ATOM 1629 CB VAL A 211 -8.573 -5.481 -9.307 1.00 12.99 +ATOM 1630 CG1 VAL A 211 -9.919 -5.163 -9.954 1.00 13.23 +ATOM 1631 CG2 VAL A 211 -8.777 -6.158 -7.953 1.00 12.93 +ATOM 1632 N GLU A 212 -8.250 -5.979 -12.583 1.00 12.55 +ATOM 1633 CA GLU A 212 -8.246 -5.339 -13.881 1.00 14.12 +ATOM 1634 C GLU A 212 -9.615 -4.688 -14.121 1.00 14.18 +ATOM 1635 O GLU A 212 -10.661 -5.323 -13.893 1.00 13.86 +ATOM 1636 CB GLU A 212 -7.946 -6.331 -14.980 1.00 15.95 +ATOM 1637 CG GLU A 212 -6.484 -6.680 -15.072 1.00 20.13 +ATOM 1638 CD GLU A 212 -6.193 -7.515 -16.301 1.00 22.51 +ATOM 1639 OE1 GLU A 212 -6.013 -6.886 -17.387 1.00 31.94 +ATOM 1640 OE2 GLU A 212 -6.097 -8.779 -16.167 1.00 30.00 +ATOM 1641 N GLN A 213 -9.575 -3.437 -14.595 1.00 13.77 +ATOM 1642 CA GLN A 213 -10.781 -2.643 -14.848 1.00 13.76 +ATOM 1643 C GLN A 213 -10.794 -2.131 -16.274 1.00 13.57 +ATOM 1644 O GLN A 213 -9.745 -1.918 -16.902 1.00 13.62 +ATOM 1645 CB GLN A 213 -10.817 -1.413 -13.922 1.00 14.25 +ATOM 1646 CG GLN A 213 -10.574 -1.713 -12.472 1.00 15.21 +ATOM 1647 CD GLN A 213 -11.032 -0.661 -11.491 1.00 13.81 +ATOM 1648 OE1 GLN A 213 -10.935 -0.880 -10.275 1.00 16.45 +ATOM 1649 NE2 GLN A 213 -11.467 0.518 -11.982 1.00 13.80 +ATOM 1650 N TYR A 214 -11.992 -1.896 -16.796 1.00 13.77 +ATOM 1651 CA TYR A 214 -12.127 -1.260 -18.094 1.00 13.93 +ATOM 1652 C TYR A 214 -13.217 -0.228 -17.944 1.00 14.12 +ATOM 1653 O TYR A 214 -14.212 -0.487 -17.280 1.00 14.65 +ATOM 1654 CB TYR A 214 -12.576 -2.277 -19.164 1.00 16.22 +ATOM 1655 CG TYR A 214 -13.157 -1.661 -20.404 1.00 16.84 +ATOM 1656 CD1 TYR A 214 -12.340 -1.189 -21.409 1.00 21.18 +ATOM 1657 CD2 TYR A 214 -14.538 -1.530 -20.553 1.00 21.58 +ATOM 1658 CE1 TYR A 214 -12.881 -0.629 -22.575 1.00 20.45 +ATOM 1659 CE2 TYR A 214 -15.085 -0.965 -21.706 1.00 21.01 +ATOM 1660 CZ TYR A 214 -14.246 -0.512 -22.695 1.00 21.08 +ATOM 1661 OH TYR A 214 -14.789 0.040 -23.858 1.00 23.73 +ATOM 1662 N GLU A 215 -13.011 0.943 -18.550 1.00 13.33 +ATOM 1663 CA GLU A 215 -14.039 1.991 -18.521 1.00 14.59 +ATOM 1664 C GLU A 215 -14.223 2.581 -19.906 1.00 13.71 +ATOM 1665 O GLU A 215 -13.253 2.828 -20.602 1.00 14.46 +ATOM 1666 CB GLU A 215 -13.641 3.103 -17.553 1.00 13.74 +ATOM 1667 CG GLU A 215 -14.664 4.204 -17.379 1.00 16.41 +ATOM 1668 CD GLU A 215 -14.453 4.984 -16.100 1.00 20.36 +ATOM 1669 OE1 GLU A 215 -13.289 5.245 -15.747 1.00 25.90 +ATOM 1670 OE2 GLU A 215 -15.437 5.320 -15.437 1.00 27.64 +ATOM 1671 N HIS A 216 -15.481 2.813 -20.298 1.00 13.86 +ATOM 1672 CA HIS A 216 -15.839 3.520 -21.517 1.00 14.67 +ATOM 1673 C HIS A 216 -16.668 4.740 -21.089 1.00 14.22 +ATOM 1674 O HIS A 216 -17.581 4.604 -20.325 1.00 14.88 +ATOM 1675 CB HIS A 216 -16.695 2.581 -22.351 1.00 15.57 +ATOM 1676 CG HIS A 216 -17.148 3.127 -23.664 1.00 19.12 +ATOM 1677 ND1 HIS A 216 -18.267 2.685 -24.327 1.00 25.57 +ATOM 1678 CD2 HIS A 216 -16.660 4.161 -24.395 1.00 24.76 +ATOM 1679 CE1 HIS A 216 -18.441 3.398 -25.428 1.00 25.35 +ATOM 1680 NE2 HIS A 216 -17.480 4.300 -25.494 1.00 25.99 +ATOM 1681 N ALA A 217 -16.355 5.927 -21.586 1.00 12.98 +ATOM 1682 CA ALA A 217 -17.087 7.131 -21.168 1.00 13.98 +ATOM 1683 C ALA A 217 -17.180 8.097 -22.328 1.00 13.54 +ATOM 1684 O ALA A 217 -16.191 8.330 -23.051 1.00 13.42 +ATOM 1685 CB ALA A 217 -16.406 7.820 -20.053 1.00 12.45 +ATOM 1686 N GLU A 218 -18.382 8.635 -22.519 1.00 13.68 +ATOM 1687 CA GLU A 218 -18.628 9.566 -23.617 1.00 14.67 +ATOM 1688 C GLU A 218 -19.583 10.663 -23.175 1.00 13.25 +ATOM 1689 O GLU A 218 -20.592 10.415 -22.537 1.00 13.28 +ATOM 1690 CB GLU A 218 -19.144 8.843 -24.861 1.00 15.40 +ATOM 1691 CG GLU A 218 -18.187 7.797 -25.421 1.00 17.96 +ATOM 1692 CD GLU A 218 -18.542 7.318 -26.819 1.00 21.41 +ATOM 1693 OE1 GLU A 218 -19.598 7.726 -27.387 1.00 23.66 +ATOM 1694 OE2 GLU A 218 -17.725 6.529 -27.357 1.00 27.19 +ATOM 1695 N ALA A 219 -19.205 11.885 -23.545 1.00 13.07 +ATOM 1696 CA ALA A 219 -19.975 13.095 -23.270 1.00 13.80 +ATOM 1697 C ALA A 219 -20.988 13.386 -24.375 1.00 12.76 +ATOM 1698 O ALA A 219 -20.778 13.079 -25.555 1.00 13.68 +ATOM 1699 CB ALA A 219 -19.065 14.306 -23.131 1.00 14.10 +ATOM 1700 N ARG A 220 -22.078 14.009 -23.960 1.00 13.17 +ATOM 1701 CA ARG A 220 -23.149 14.383 -24.901 1.00 14.50 +ATOM 1702 C ARG A 220 -24.037 15.469 -24.291 1.00 13.92 +ATOM 1703 O ARG A 220 -23.892 15.801 -23.126 1.00 13.30 +ATOM 1704 CB ARG A 220 -23.995 13.164 -25.266 1.00 14.83 +ATOM 1705 CG ARG A 220 -24.484 12.416 -24.077 1.00 16.94 +ATOM 1706 CD ARG A 220 -25.440 11.267 -24.460 1.00 16.20 +ATOM 1707 NE ARG A 220 -25.826 10.553 -23.259 1.00 16.97 +ATOM 1708 CZ ARG A 220 -26.638 11.021 -22.313 1.00 16.74 +ATOM 1709 NH1 ARG A 220 -27.291 12.160 -22.474 1.00 19.33 +ATOM 1710 NH2 ARG A 220 -26.870 10.302 -21.235 1.00 16.01 +ATOM 1711 N HIS A 221 -24.948 16.043 -25.091 1.00 14.81 +ATOM 1712 CA HIS A 221 -25.962 16.954 -24.561 1.00 17.22 +ATOM 1713 C HIS A 221 -27.102 16.134 -23.894 1.00 17.98 +ATOM 1714 O HIS A 221 -27.274 14.946 -24.165 1.00 21.01 +ATOM 1715 CB HIS A 221 -26.548 17.833 -25.699 1.00 16.55 +ATOM 1716 CG HIS A 221 -25.519 18.449 -26.607 1.00 15.48 +ATOM 1717 ND1 HIS A 221 -24.516 19.287 -26.162 1.00 16.19 +ATOM 1718 CD2 HIS A 221 -25.322 18.311 -27.944 1.00 14.90 +ATOM 1719 CE1 HIS A 221 -23.771 19.647 -27.200 1.00 14.62 +ATOM 1720 NE2 HIS A 221 -24.222 19.037 -28.289 1.00 16.45 +ATOM 1721 N SER A 222 -27.909 16.798 -23.090 1.00 21.56 +ATOM 1722 CA SER A 222 -29.118 16.183 -22.496 1.00 22.33 +ATOM 1723 C SER A 222 -30.058 15.456 -23.484 1.00 23.32 +ATOM 1724 O SER A 222 -30.226 15.852 -24.657 1.00 23.24 +ATOM 1725 CB SER A 222 -29.926 17.251 -21.758 1.00 22.79 +ATOM 1726 OG SER A 222 -31.142 16.712 -21.260 1.00 24.92 +ATOM 1727 N GLY A 223 -30.695 14.390 -23.000 1.00 23.78 +ATOM 1728 CA GLY A 223 -31.721 13.674 -23.780 1.00 25.48 +ATOM 1729 C GLY A 223 -31.334 13.334 -25.197 1.00 27.57 +ATOM 1730 O GLY A 223 -32.120 12.709 -25.942 1.00 30.49 +ATOM 1731 OXT GLY A 223 -30.191 13.673 -25.587 1.00 30.49 +ATOM 1732 ZN ZN 1224 -16.899 16.866 -19.996 1.00 14.87 +ATOM 1733 ZN ZN 1225 -23.507 19.178 -30.200 1.00 16.46 +ATOM 1734 ZN ZN 1226 -30.151 -2.489 -12.005 1.00 17.64 diff --git a/src/poli/tests/static_files_for_tests/2vae_A/wt_input_Repair.pdb b/src/poli/tests/static_files_for_tests/2vae_A/wt_input_Repair.pdb new file mode 100644 index 00000000..7f149227 --- /dev/null +++ b/src/poli/tests/static_files_for_tests/2vae_A/wt_input_Repair.pdb @@ -0,0 +1,1757 @@ +FoldX generated pdb file + + +ATOM 0 N VAL A 7 51.445 -33.343 8.276 1.00 16.08 +ATOM 1 CA VAL A 7 52.075 -32.562 9.351 1.00 15.31 +ATOM 2 C VAL A 7 51.327 -32.725 10.669 1.00 14.32 +ATOM 3 O VAL A 7 51.896 -32.564 11.750 1.00 16.46 +ATOM 4 CB VAL A 7 52.206 -31.058 8.944 1.00 16.78 +ATOM 5 CG1 VAL A 7 50.987 -30.226 9.421 1.00 18.07 +ATOM 6 CG2 VAL A 7 53.498 -30.491 9.420 1.00 15.90 +ATOM 7 N ILE A 8 50.057 -33.085 10.582 1.00 12.44 +ATOM 8 CA ILE A 8 49.280 -33.321 11.799 1.00 10.49 +ATOM 9 C ILE A 8 49.396 -34.800 12.153 1.00 10.02 +ATOM 10 O ILE A 8 48.807 -35.672 11.484 1.00 9.69 +ATOM 11 CB ILE A 8 47.807 -32.875 11.642 1.00 10.62 +ATOM 12 CG1 ILE A 8 47.739 -31.393 11.275 1.00 9.01 +ATOM 13 CG2 ILE A 8 47.022 -33.146 12.952 1.00 8.96 +ATOM 14 CD1 ILE A 8 46.269 -30.944 10.977 1.00 10.54 +ATOM 15 N LYS A 9 50.192 -35.064 13.194 1.00 9.43 +ATOM 16 CA LYS A 9 50.425 -36.434 13.644 1.00 10.24 +ATOM 17 C LYS A 9 49.269 -36.909 14.543 1.00 9.91 +ATOM 18 O LYS A 9 48.430 -36.108 14.996 1.00 9.03 +ATOM 19 CB LYS A 9 51.767 -36.511 14.397 1.00 10.56 +ATOM 20 CG LYS A 9 53.036 -36.167 13.519 1.00 12.09 +ATOM 21 CD LYS A 9 53.554 -34.758 13.781 1.00 17.45 +ATOM 22 CE LYS A 9 54.937 -34.496 13.161 1.00 21.00 +ATOM 23 NZ LYS A 9 55.974 -35.346 13.842 1.00 21.72 +ATOM 24 N GLU A 10 49.244 -38.207 14.861 1.00 8.85 +ATOM 25 CA GLU A 10 48.192 -38.722 15.733 1.00 8.65 +ATOM 26 C GLU A 10 48.272 -38.169 17.150 1.00 7.84 +ATOM 27 O GLU A 10 47.274 -38.187 17.880 1.00 8.20 +ATOM 28 CB GLU A 10 48.251 -40.248 15.793 1.00 9.86 +ATOM 29 CG GLU A 10 48.175 -40.878 14.408 1.00 14.08 +ATOM 30 CD GLU A 10 49.513 -41.403 13.984 1.00 22.43 +ATOM 31 OE1 GLU A 10 50.300 -40.630 13.398 1.00 25.30 +ATOM 32 OE2 GLU A 10 49.774 -42.599 14.211 1.00 25.65 +ATOM 33 N PHE A 11 49.462 -37.722 17.549 1.00 7.22 +ATOM 34 CA PHE A 11 49.605 -37.008 18.801 1.00 6.90 +ATOM 35 C PHE A 11 50.235 -35.640 18.486 1.00 7.10 +ATOM 36 O PHE A 11 51.262 -35.546 17.786 1.00 6.98 +ATOM 37 CB PHE A 11 50.491 -37.795 19.799 1.00 7.26 +ATOM 38 CG PHE A 11 50.569 -37.166 21.145 1.00 6.83 +ATOM 39 CD1 PHE A 11 51.515 -36.151 21.409 1.00 8.34 +ATOM 40 CD2 PHE A 11 49.708 -37.562 22.177 1.00 8.44 +ATOM 41 CE1 PHE A 11 51.581 -35.538 22.667 1.00 8.75 +ATOM 42 CE2 PHE A 11 49.771 -36.939 23.443 1.00 7.30 +ATOM 43 CZ PHE A 11 50.732 -35.931 23.675 1.00 7.89 +ATOM 44 N MET A 12 49.590 -34.584 18.970 1.00 6.28 +ATOM 45 CA MET A 12 50.072 -33.204 18.791 1.00 5.24 +ATOM 46 C MET A 12 49.974 -32.401 20.091 1.00 5.73 +ATOM 47 O MET A 12 48.970 -32.489 20.809 1.00 4.41 +ATOM 48 CB MET A 12 49.263 -32.492 17.704 1.00 5.97 +ATOM 49 CG MET A 12 49.455 -33.056 16.305 1.00 7.93 +ATOM 50 SD MET A 12 51.142 -32.838 15.655 1.00 9.87 +ATOM 51 CE MET A 12 51.170 -31.100 15.180 1.00 10.20 +ATOM 52 N ARG A 13 50.989 -31.576 20.335 1.00 5.52 +ATOM 53 CA ARG A 13 50.990 -30.592 21.418 1.00 5.68 +ATOM 54 C ARG A 13 50.636 -29.221 20.855 1.00 6.62 +ATOM 55 O ARG A 13 50.732 -28.965 19.639 1.00 6.88 +ATOM 56 CB ARG A 13 52.372 -30.527 22.090 1.00 6.62 +ATOM 57 CG ARG A 13 52.740 -31.850 22.796 1.00 7.83 +ATOM 58 CD ARG A 13 53.907 -31.653 23.780 1.00 9.66 +ATOM 59 NE ARG A 13 55.152 -31.855 23.018 1.00 10.61 +ATOM 60 CZ ARG A 13 55.812 -33.008 22.959 1.00 12.71 +ATOM 61 NH1 ARG A 13 55.376 -34.075 23.635 1.00 13.49 +ATOM 62 NH2 ARG A 13 56.900 -33.101 22.209 1.00 14.01 +ATOM 63 N PHE A 14 50.195 -28.357 21.757 1.00 6.54 +ATOM 64 CA PHE A 14 50.020 -26.944 21.454 1.00 6.44 +ATOM 65 C PHE A 14 50.510 -26.026 22.576 1.00 6.27 +ATOM 66 O PHE A 14 50.642 -26.428 23.730 1.00 6.98 +ATOM 67 CB PHE A 14 48.565 -26.628 21.039 1.00 5.63 +ATOM 68 CG PHE A 14 47.520 -26.718 22.158 1.00 6.34 +ATOM 69 CD1 PHE A 14 47.278 -25.646 23.006 1.00 7.89 +ATOM 70 CD2 PHE A 14 46.709 -27.852 22.274 1.00 8.42 +ATOM 71 CE1 PHE A 14 46.260 -25.697 23.987 1.00 8.60 +ATOM 72 CE2 PHE A 14 45.675 -27.901 23.249 1.00 7.30 +ATOM 73 CZ PHE A 14 45.466 -26.828 24.092 1.00 8.88 +ATOM 74 N LYS A 15 50.778 -24.786 22.188 1.00 6.00 +ATOM 75 CA LYS A 15 51.123 -23.688 23.095 1.00 6.64 +ATOM 76 C LYS A 15 50.156 -22.572 22.846 1.00 6.17 +ATOM 77 O LYS A 15 49.822 -22.299 21.694 1.00 5.98 +ATOM 78 CB LYS A 15 52.553 -23.192 22.839 1.00 8.39 +ATOM 79 CG LYS A 15 53.567 -24.308 23.039 1.00 12.20 +ATOM 80 CD LYS A 15 54.772 -24.107 22.143 1.00 17.99 +ATOM 81 CE LYS A 15 55.509 -22.807 22.523 1.00 23.72 +ATOM 82 NZ LYS A 15 56.335 -22.982 23.766 1.00 27.30 +ATOM 83 N VAL A 16 49.722 -21.922 23.921 1.00 5.14 +ATOM 84 CA VAL A 16 48.729 -20.858 23.802 1.00 5.61 +ATOM 85 C VAL A 16 49.071 -19.617 24.652 1.00 6.16 +ATOM 86 O VAL A 16 49.570 -19.734 25.778 1.00 5.69 +ATOM 87 CB VAL A 16 47.288 -21.391 24.118 1.00 5.37 +ATOM 88 CG1 VAL A 16 47.172 -21.896 25.549 1.00 6.14 +ATOM 89 CG2 VAL A 16 46.246 -20.286 23.826 1.00 7.54 +ATOM 90 N ARG A 17 48.797 -18.438 24.092 1.00 4.96 +ATOM 91 CA ARG A 17 48.866 -17.190 24.861 1.00 6.52 +ATOM 92 C ARG A 17 47.624 -16.362 24.581 1.00 6.37 +ATOM 93 O ARG A 17 47.208 -16.272 23.433 1.00 5.87 +ATOM 94 CB ARG A 17 50.097 -16.404 24.471 1.00 7.52 +ATOM 95 CG ARG A 17 50.197 -16.204 22.981 1.00 12.28 +ATOM 96 CD ARG A 17 51.451 -16.861 22.418 1.00 16.51 +ATOM 97 NE ARG A 17 52.634 -16.034 22.713 1.00 19.28 +ATOM 98 CZ ARG A 17 53.774 -16.149 22.053 1.00 19.75 +ATOM 99 NH1 ARG A 17 53.890 -17.049 21.068 1.00 21.24 +ATOM 100 NH2 ARG A 17 54.783 -15.377 22.373 1.00 18.80 +ATOM 101 N MET A 18 47.036 -15.818 25.635 1.00 5.22 +ATOM 102 CA MET A 18 45.863 -14.969 25.512 1.00 5.15 +ATOM 103 C MET A 18 46.168 -13.605 26.141 1.00 5.25 +ATOM 104 O MET A 18 46.673 -13.556 27.270 1.00 4.34 +ATOM 105 CB MET A 18 44.652 -15.573 26.243 1.00 6.71 +ATOM 106 CG MET A 18 43.501 -14.612 26.350 1.00 7.34 +ATOM 107 SD MET A 18 42.048 -15.184 27.278 1.00 10.25 +ATOM 108 CE MET A 18 41.292 -16.384 26.134 1.00 8.73 +ATOM 109 N GLU A 19 45.797 -12.521 25.455 1.00 4.62 +ATOM 110 CA GLU A 19 45.680 -11.201 26.105 1.00 5.41 +ATOM 111 C GLU A 19 44.215 -10.852 26.145 1.00 5.76 +ATOM 112 O GLU A 19 43.551 -10.815 25.104 1.00 5.92 +ATOM 113 CB GLU A 19 46.475 -10.137 25.336 1.00 6.54 +ATOM 114 CG GLU A 19 46.197 -8.758 25.891 1.00 8.92 +ATOM 115 CD GLU A 19 46.237 -7.664 24.848 1.00 15.25 +ATOM 116 OE1 GLU A 19 47.145 -7.690 23.987 1.00 14.45 +ATOM 117 OE2 GLU A 19 45.351 -6.770 24.905 1.00 16.45 +ATOM 118 N GLY A 20 43.687 -10.585 27.336 1.00 4.44 +ATOM 119 CA GLY A 20 42.250 -10.312 27.397 1.00 5.64 +ATOM 120 C GLY A 20 41.851 -9.210 28.342 1.00 5.12 +ATOM 121 O GLY A 20 42.656 -8.669 29.117 1.00 4.75 +ATOM 122 N SER A 21 40.583 -8.849 28.268 1.00 5.08 +ATOM 123 CA SER A 21 40.017 -7.918 29.243 1.00 5.74 +ATOM 124 C SER A 21 38.554 -8.228 29.460 1.00 5.73 +ATOM 125 O SER A 21 37.862 -8.682 28.549 1.00 6.52 +ATOM 126 CB SER A 21 40.178 -6.458 28.803 1.00 5.96 +ATOM 127 OG SER A 21 41.276 -6.268 27.923 1.00 7.78 +ATOM 128 N VAL A 22 38.096 -8.011 30.696 1.00 5.50 +ATOM 129 CA VAL A 22 36.682 -8.200 31.020 1.00 5.65 +ATOM 130 C VAL A 22 36.265 -7.055 31.913 1.00 6.13 +ATOM 131 O VAL A 22 36.885 -6.842 32.968 1.00 5.60 +ATOM 132 CB VAL A 22 36.417 -9.516 31.774 1.00 5.44 +ATOM 133 CG1 VAL A 22 34.991 -9.544 32.339 1.00 7.93 +ATOM 134 CG2 VAL A 22 36.677 -10.721 30.865 1.00 4.66 +ATOM 135 N ASN A 23 35.245 -6.303 31.478 1.00 6.40 +ATOM 136 CA ASN A 23 34.753 -5.162 32.281 1.00 6.89 +ATOM 137 C ASN A 23 35.905 -4.211 32.717 1.00 7.37 +ATOM 138 O ASN A 23 35.930 -3.716 33.845 1.00 8.34 +ATOM 139 CB ASN A 23 33.932 -5.658 33.480 1.00 7.07 +ATOM 140 CG ASN A 23 32.421 -5.600 33.244 1.00 7.63 +ATOM 141 OD1 ASN A 23 31.933 -5.404 32.119 1.00 7.63 +ATOM 142 ND2 ASN A 23 31.663 -5.762 34.336 1.00 7.36 +ATOM 143 N GLY A 24 36.856 -4.014 31.801 1.00 7.13 +ATOM 144 CA GLY A 24 37.993 -3.124 32.041 1.00 9.33 +ATOM 145 C GLY A 24 39.176 -3.730 32.786 1.00 9.80 +ATOM 146 O GLY A 24 40.172 -3.034 32.996 1.00 11.92 +ATOM 147 N HIS A 25 39.065 -4.981 33.217 1.00 8.29 +ATOM 148 CA HIS A 25 40.150 -5.665 33.934 1.00 8.53 +ATOM 149 C HIS A 25 40.994 -6.437 32.921 1.00 8.63 +ATOM 150 O HIS A 25 40.512 -7.392 32.308 1.00 8.30 +ATOM 151 CB HIS A 25 39.606 -6.640 34.979 1.00 8.98 +ATOM 152 CG HIS A 25 40.699 -7.336 35.725 1.00 10.11 +ATOM 153 ND1 HIS A 25 41.244 -6.820 36.885 1.00 15.51 +ATOM 154 CD2 HIS A 25 41.393 -8.465 35.444 1.00 13.23 +ATOM 155 CE1 HIS A 25 42.219 -7.620 37.295 1.00 16.10 +ATOM 156 NE2 HIS A 25 42.336 -8.618 36.432 1.00 13.39 +ATOM 157 N GLU A 26 42.243 -6.031 32.780 1.00 8.22 +ATOM 158 CA GLU A 26 43.142 -6.608 31.787 1.00 8.37 +ATOM 159 C GLU A 26 43.944 -7.768 32.362 1.00 7.47 +ATOM 160 O GLU A 26 44.334 -7.731 33.535 1.00 7.76 +ATOM 161 CB GLU A 26 44.082 -5.532 31.250 1.00 9.83 +ATOM 162 CG GLU A 26 44.980 -4.962 32.353 1.00 14.90 +ATOM 163 CD GLU A 26 44.397 -3.690 32.934 1.00 21.56 +ATOM 164 OE1 GLU A 26 44.561 -2.616 32.309 1.00 24.32 +ATOM 165 OE2 GLU A 26 43.811 -3.778 34.039 1.00 26.00 +ATOM 166 N PHE A 27 44.227 -8.777 31.536 1.00 6.10 +ATOM 167 CA PHE A 27 44.986 -9.932 32.027 1.00 5.66 +ATOM 168 C PHE A 27 45.699 -10.643 30.882 1.00 5.31 +ATOM 169 O PHE A 27 45.398 -10.401 29.715 1.00 5.49 +ATOM 170 CB PHE A 27 44.061 -10.921 32.764 1.00 5.55 +ATOM 171 CG PHE A 27 42.915 -11.394 31.929 1.00 5.44 +ATOM 172 CD1 PHE A 27 43.033 -12.566 31.158 1.00 7.91 +ATOM 173 CD2 PHE A 27 41.735 -10.634 31.860 1.00 6.23 +ATOM 174 CE1 PHE A 27 41.970 -13.001 30.331 1.00 7.10 +ATOM 175 CE2 PHE A 27 40.651 -11.048 31.026 1.00 7.21 +ATOM 176 CZ PHE A 27 40.779 -12.209 30.255 1.00 6.22 +ATOM 177 N GLU A 28 46.651 -11.508 31.233 1.00 4.75 +ATOM 178 CA GLU A 28 47.327 -12.340 30.251 1.00 4.40 +ATOM 179 C GLU A 28 47.433 -13.751 30.826 1.00 5.20 +ATOM 180 O GLU A 28 47.575 -13.932 32.041 1.00 5.50 +ATOM 181 CB GLU A 28 48.744 -11.810 29.983 1.00 5.44 +ATOM 182 CG GLU A 28 48.735 -10.358 29.591 1.00 5.75 +ATOM 183 CD GLU A 28 49.978 -9.863 28.851 1.00 11.88 +ATOM 184 OE1 GLU A 28 50.567 -10.595 28.029 1.00 12.25 +ATOM 185 OE2 GLU A 28 50.372 -8.689 29.109 1.00 16.62 +ATOM 186 N ILE A 29 47.332 -14.727 29.933 1.00 5.32 +ATOM 187 CA ILE A 29 47.355 -16.141 30.278 1.00 5.53 +ATOM 188 C ILE A 29 48.282 -16.855 29.278 1.00 6.05 +ATOM 189 O ILE A 29 48.324 -16.501 28.078 1.00 6.71 +ATOM 190 CB ILE A 29 45.915 -16.715 30.246 1.00 5.89 +ATOM 191 CG1 ILE A 29 45.060 -16.057 31.356 1.00 5.02 +ATOM 192 CG2 ILE A 29 45.943 -18.243 30.379 1.00 7.82 +ATOM 193 CD1 ILE A 29 43.539 -16.370 31.190 1.00 9.25 +ATOM 194 N GLU A 30 49.058 -17.823 29.772 1.00 5.77 +ATOM 195 CA GLU A 30 49.865 -18.663 28.885 1.00 6.85 +ATOM 196 C GLU A 30 49.599 -20.103 29.255 1.00 7.09 +ATOM 197 O GLU A 30 49.302 -20.401 30.408 1.00 8.32 +ATOM 198 CB GLU A 30 51.347 -18.351 29.064 1.00 8.36 +ATOM 199 CG GLU A 30 52.139 -18.815 27.846 1.00 12.67 +ATOM 200 CD GLU A 30 53.618 -18.763 28.044 1.00 21.25 +ATOM 201 OE1 GLU A 30 54.172 -19.633 28.764 1.00 22.65 +ATOM 202 OE2 GLU A 30 54.219 -17.813 27.491 1.00 24.01 +ATOM 203 N GLY A 31 49.704 -20.999 28.296 1.00 5.75 +ATOM 204 CA GLY A 31 49.515 -22.402 28.623 1.00 7.02 +ATOM 205 C GLY A 31 50.017 -23.323 27.552 1.00 7.22 +ATOM 206 O GLY A 31 50.607 -22.874 26.563 1.00 6.48 +ATOM 207 N GLU A 32 49.761 -24.613 27.765 1.00 8.15 +ATOM 208 CA GLU A 32 50.122 -25.630 26.809 1.00 8.95 +ATOM 209 C GLU A 32 49.088 -26.737 26.827 1.00 8.83 +ATOM 210 O GLU A 32 48.330 -26.868 27.782 1.00 8.65 +ATOM 211 CB GLU A 32 51.515 -26.199 27.110 1.00 10.33 +ATOM 212 CG GLU A 32 52.606 -25.752 26.199 1.00 16.22 +ATOM 213 CD GLU A 32 53.962 -26.300 26.654 1.00 24.38 +ATOM 214 OE1 GLU A 32 54.025 -27.492 27.000 1.00 29.71 +ATOM 215 OE2 GLU A 32 54.969 -25.542 26.655 1.00 29.46 +ATOM 216 N GLY A 33 49.059 -27.542 25.774 1.00 7.17 +ATOM 217 CA GLY A 33 48.116 -28.641 25.750 1.00 6.32 +ATOM 218 C GLY A 33 48.615 -29.744 24.866 1.00 6.69 +ATOM 219 O GLY A 33 49.713 -29.666 24.292 1.00 6.16 +ATOM 220 N GLU A 34 47.820 -30.799 24.810 1.00 6.64 +ATOM 221 CA GLU A 34 48.189 -31.961 24.022 1.00 6.90 +ATOM 222 C GLU A 34 46.950 -32.779 23.765 1.00 7.76 +ATOM 223 O GLU A 34 45.956 -32.692 24.509 1.00 7.19 +ATOM 224 CB GLU A 34 49.239 -32.832 24.750 1.00 8.13 +ATOM 225 CG GLU A 34 48.683 -33.667 25.922 1.00 9.46 +ATOM 226 CD GLU A 34 49.793 -34.209 26.814 1.00 14.99 +ATOM 227 OE1 GLU A 34 50.441 -33.420 27.547 1.00 14.98 +ATOM 228 OE2 GLU A 34 50.000 -35.436 26.796 1.00 17.39 +ATOM 229 N GLY A 35 47.008 -33.571 22.712 1.00 7.18 +ATOM 230 CA GLY A 35 45.907 -34.500 22.450 1.00 7.17 +ATOM 231 C GLY A 35 46.074 -35.269 21.161 1.00 6.57 +ATOM 232 O GLY A 35 47.173 -35.328 20.588 1.00 6.98 +ATOM 233 N ARG A 36 44.955 -35.839 20.712 1.00 6.27 +ATOM 234 CA ARG A 36 44.892 -36.794 19.600 1.00 5.86 +ATOM 235 C ARG A 36 43.919 -36.215 18.566 1.00 6.83 +ATOM 236 O ARG A 36 42.691 -36.416 18.678 1.00 6.46 +ATOM 237 CB ARG A 36 44.424 -38.180 20.101 1.00 7.56 +ATOM 238 CG ARG A 36 45.072 -38.630 21.408 1.00 9.60 +ATOM 239 CD ARG A 36 46.556 -38.805 21.347 1.00 15.81 +ATOM 240 NE ARG A 36 46.958 -39.825 20.381 1.00 17.84 +ATOM 241 CZ ARG A 36 46.863 -41.138 20.600 1.00 19.63 +ATOM 242 NH1 ARG A 36 46.359 -41.606 21.745 1.00 20.38 +ATOM 243 NH2 ARG A 36 47.290 -41.978 19.675 1.00 20.36 +ATOM 244 N PRO A 37 44.464 -35.495 17.552 1.00 6.90 +ATOM 245 CA PRO A 37 43.571 -34.731 16.666 1.00 7.75 +ATOM 246 C PRO A 37 42.594 -35.558 15.873 1.00 8.21 +ATOM 247 O PRO A 37 41.526 -35.036 15.518 1.00 8.75 +ATOM 248 CB PRO A 37 44.527 -33.957 15.721 1.00 8.60 +ATOM 249 CG PRO A 37 45.878 -33.983 16.410 1.00 8.64 +ATOM 250 CD PRO A 37 45.888 -35.271 17.230 1.00 8.03 +ATOM 251 N TYR A 38 42.919 -36.838 15.598 1.00 7.87 +ATOM 252 CA TYR A 38 42.011 -37.706 14.845 1.00 8.78 +ATOM 253 C TYR A 38 41.031 -38.477 15.716 1.00 9.27 +ATOM 254 O TYR A 38 40.119 -39.142 15.200 1.00 10.64 +ATOM 255 CB TYR A 38 42.814 -38.654 13.950 1.00 8.36 +ATOM 256 CG TYR A 38 43.714 -37.902 12.998 1.00 8.15 +ATOM 257 CD1 TYR A 38 45.023 -37.609 13.358 1.00 7.74 +ATOM 258 CD2 TYR A 38 43.254 -37.490 11.737 1.00 9.48 +ATOM 259 CE1 TYR A 38 45.883 -36.882 12.491 1.00 7.34 +ATOM 260 CE2 TYR A 38 44.099 -36.793 10.851 1.00 9.40 +ATOM 261 CZ TYR A 38 45.421 -36.495 11.258 1.00 10.17 +ATOM 262 OH TYR A 38 46.259 -35.812 10.404 1.00 10.80 +ATOM 263 N GLU A 39 41.200 -38.373 17.032 1.00 8.53 +ATOM 264 CA GLU A 39 40.326 -39.043 18.022 1.00 8.75 +ATOM 265 C GLU A 39 39.429 -38.038 18.742 1.00 8.42 +ATOM 266 O GLU A 39 38.507 -38.422 19.456 1.00 9.02 +ATOM 267 CB GLU A 39 41.144 -39.835 19.037 1.00 9.36 +ATOM 268 CG GLU A 39 42.083 -40.810 18.308 1.00 12.81 +ATOM 269 CD GLU A 39 41.915 -42.276 18.644 1.00 18.26 +ATOM 270 OE1 GLU A 39 41.532 -42.636 19.775 1.00 18.10 +ATOM 271 OE2 GLU A 39 42.184 -43.083 17.730 1.00 19.69 +ATOM 272 N GLY A 40 39.726 -36.753 18.555 1.00 7.78 +ATOM 273 CA GLY A 40 38.905 -35.676 19.134 1.00 7.31 +ATOM 274 C GLY A 40 39.064 -35.462 20.624 1.00 7.69 +ATOM 275 O GLY A 40 38.122 -35.052 21.277 1.00 8.69 +ATOM 276 N THR A 41 40.245 -35.750 21.184 1.00 6.87 +ATOM 277 CA THR A 41 40.435 -35.580 22.623 1.00 6.29 +ATOM 278 C THR A 41 41.692 -34.739 22.885 1.00 5.98 +ATOM 279 O THR A 41 42.641 -34.815 22.146 1.00 5.77 +ATOM 280 CB THR A 41 40.592 -36.947 23.351 1.00 7.50 +ATOM 281 OG1 THR A 41 40.615 -36.727 24.770 1.00 8.70 +ATOM 282 CG2 THR A 41 41.865 -37.667 22.901 1.00 7.27 +ATOM 283 N GLN A 42 41.635 -33.884 23.899 1.00 4.43 +ATOM 284 CA GLN A 42 42.782 -33.027 24.242 1.00 5.20 +ATOM 285 C GLN A 42 42.698 -32.508 25.672 1.00 5.49 +ATOM 286 O GLN A 42 41.614 -32.468 26.251 1.00 6.14 +ATOM 287 CB GLN A 42 42.857 -31.835 23.285 1.00 5.87 +ATOM 288 CG GLN A 42 41.517 -31.024 23.189 1.00 6.79 +ATOM 289 CD GLN A 42 41.689 -29.800 22.311 1.00 7.61 +ATOM 290 OE1 GLN A 42 42.564 -28.965 22.559 1.00 7.76 +ATOM 291 NE2 GLN A 42 40.849 -29.681 21.269 1.00 7.76 +ATOM 292 N THR A 43 43.862 -32.157 26.254 1.00 5.95 +ATOM 293 CA THR A 43 43.927 -31.492 27.534 1.00 6.52 +ATOM 294 C THR A 43 44.692 -30.183 27.360 1.00 6.45 +ATOM 295 O THR A 43 45.404 -29.975 26.333 1.00 7.27 +ATOM 296 CB THR A 43 44.623 -32.379 28.589 1.00 6.71 +ATOM 297 OG1 THR A 43 44.638 -31.695 29.853 1.00 8.78 +ATOM 298 CG2 THR A 43 46.045 -32.712 28.120 1.00 8.28 +ATOM 299 N ALA A 44 44.565 -29.324 28.360 1.00 6.02 +ATOM 300 CA ALA A 44 45.276 -28.045 28.402 1.00 6.35 +ATOM 301 C ALA A 44 45.567 -27.702 29.842 1.00 6.24 +ATOM 302 O ALA A 44 44.807 -28.081 30.720 1.00 6.71 +ATOM 303 CB ALA A 44 44.437 -26.949 27.775 1.00 6.30 +ATOM 304 N LYS A 45 46.668 -26.973 30.070 1.00 5.09 +ATOM 305 CA LYS A 45 46.987 -26.433 31.393 1.00 5.28 +ATOM 306 C LYS A 45 47.323 -24.966 31.164 1.00 5.51 +ATOM 307 O LYS A 45 48.232 -24.666 30.366 1.00 5.17 +ATOM 308 CB LYS A 45 48.206 -27.142 32.020 1.00 5.96 +ATOM 309 CG LYS A 45 48.660 -26.454 33.317 1.00 8.38 +ATOM 310 CD LYS A 45 49.821 -27.229 33.932 1.00 11.37 +ATOM 311 CE LYS A 45 49.341 -28.598 34.405 1.00 14.45 +ATOM 312 NZ LYS A 45 50.469 -29.340 35.013 1.00 15.25 +ATOM 313 N LEU A 46 46.598 -24.090 31.858 1.00 4.75 +ATOM 314 CA LEU A 46 46.716 -22.633 31.693 1.00 5.66 +ATOM 315 C LEU A 46 47.175 -21.991 32.980 1.00 6.55 +ATOM 316 O LEU A 46 46.801 -22.439 34.062 1.00 7.15 +ATOM 317 CB LEU A 46 45.359 -22.014 31.324 1.00 6.54 +ATOM 318 CG LEU A 46 44.632 -22.502 30.055 1.00 5.04 +ATOM 319 CD1 LEU A 46 45.610 -22.615 28.846 1.00 7.20 +ATOM 320 CD2 LEU A 46 43.848 -23.809 30.296 1.00 7.30 +ATOM 321 N LYS A 47 47.976 -20.930 32.854 1.00 7.27 +ATOM 322 CA LYS A 47 48.415 -20.136 34.010 1.00 7.39 +ATOM 323 C LYS A 47 48.172 -18.656 33.721 1.00 8.13 +ATOM 324 O LYS A 47 48.500 -18.156 32.651 1.00 7.57 +ATOM 325 CB LYS A 47 49.902 -20.385 34.304 1.00 9.23 +ATOM 326 CG LYS A 47 50.340 -19.891 35.698 1.00 11.41 +ATOM 327 CD LYS A 47 51.767 -19.333 35.684 1.00 18.72 +ATOM 328 CE LYS A 47 52.107 -18.658 37.011 1.00 22.67 +ATOM 329 NZ LYS A 47 51.872 -17.172 36.995 1.00 25.99 +ATOM 330 N VAL A 48 47.576 -17.952 34.680 1.00 7.13 +ATOM 331 CA VAL A 48 47.402 -16.501 34.565 1.00 7.24 +ATOM 332 C VAL A 48 48.769 -15.929 34.904 1.00 8.40 +ATOM 333 O VAL A 48 49.314 -16.182 35.990 1.00 9.78 +ATOM 334 CB VAL A 48 46.343 -16.000 35.542 1.00 7.06 +ATOM 335 CG1 VAL A 48 46.233 -14.432 35.489 1.00 8.64 +ATOM 336 CG2 VAL A 48 45.015 -16.665 35.263 1.00 8.25 +ATOM 337 N THR A 49 49.326 -15.190 33.956 1.00 7.92 +ATOM 338 CA THR A 49 50.662 -14.608 34.082 1.00 9.01 +ATOM 339 C THR A 49 50.660 -13.091 34.386 1.00 9.69 +ATOM 340 O THR A 49 51.677 -12.548 34.848 1.00 11.26 +ATOM 341 CB THR A 49 51.499 -14.912 32.806 1.00 9.04 +ATOM 342 OG1 THR A 49 51.092 -14.036 31.760 1.00 9.68 +ATOM 343 CG2 THR A 49 51.333 -16.370 32.351 1.00 9.58 +ATOM 344 N LYS A 50 49.544 -12.406 34.119 1.00 9.12 +ATOM 345 CA LYS A 50 49.381 -10.988 34.457 1.00 9.24 +ATOM 346 C LYS A 50 47.915 -10.712 34.750 1.00 8.82 +ATOM 347 O LYS A 50 47.033 -11.271 34.096 1.00 7.74 +ATOM 348 CB LYS A 50 49.842 -10.082 33.306 1.00 10.21 +ATOM 349 CG LYS A 50 51.348 -10.035 33.105 1.00 12.80 +ATOM 350 CD LYS A 50 52.014 -9.313 34.272 1.00 16.80 +ATOM 351 CE LYS A 50 53.528 -9.454 34.245 1.00 19.99 +ATOM 352 NZ LYS A 50 53.988 -10.776 34.782 1.00 21.82 +ATOM 353 N GLY A 51 47.668 -9.856 35.740 1.00 8.35 +ATOM 354 CA GLY A 51 46.308 -9.480 36.072 1.00 8.74 +ATOM 355 C GLY A 51 45.556 -10.429 36.988 1.00 9.74 +ATOM 356 O GLY A 51 44.352 -10.266 37.181 1.00 11.06 +ATOM 357 N GLY A 52 46.252 -11.406 37.559 1.00 9.65 +ATOM 358 CA GLY A 52 45.605 -12.340 38.471 1.00 9.68 +ATOM 359 C GLY A 52 45.633 -11.863 39.923 1.00 10.71 +ATOM 360 O GLY A 52 46.470 -11.038 40.303 1.00 11.32 +ATOM 361 N PRO A 53 44.731 -12.393 40.749 1.00 10.50 +ATOM 362 CA PRO A 53 43.708 -13.390 40.392 1.00 9.92 +ATOM 363 C PRO A 53 42.569 -12.719 39.599 1.00 9.41 +ATOM 364 O PRO A 53 42.274 -11.527 39.812 1.00 9.19 +ATOM 365 CB PRO A 53 43.227 -13.881 41.767 1.00 10.61 +ATOM 366 CG PRO A 53 43.312 -12.702 42.634 1.00 11.86 +ATOM 367 CD PRO A 53 44.658 -12.086 42.471 1.00 10.55 +ATOM 368 N LEU A 54 41.932 -13.458 38.691 1.00 8.13 +ATOM 369 CA LEU A 54 40.867 -12.838 37.893 1.00 7.99 +ATOM 370 C LEU A 54 39.606 -12.569 38.727 1.00 7.97 +ATOM 371 O LEU A 54 39.232 -13.415 39.549 1.00 8.70 +ATOM 372 CB LEU A 54 40.506 -13.734 36.693 1.00 7.90 +ATOM 373 CG LEU A 54 41.687 -14.142 35.803 1.00 9.17 +ATOM 374 CD1 LEU A 54 41.251 -15.142 34.733 1.00 11.84 +ATOM 375 CD2 LEU A 54 42.345 -12.910 35.175 1.00 12.10 +ATOM 376 N PRO A 55 38.977 -11.401 38.533 1.00 7.57 +ATOM 377 CA PRO A 55 37.755 -11.051 39.284 1.00 8.39 +ATOM 378 C PRO A 55 36.460 -11.545 38.624 1.00 8.65 +ATOM 379 O PRO A 55 35.394 -10.975 38.851 1.00 9.92 +ATOM 380 CB PRO A 55 37.794 -9.521 39.282 1.00 8.13 +ATOM 381 CG PRO A 55 38.359 -9.188 37.944 1.00 9.23 +ATOM 382 CD PRO A 55 39.443 -10.258 37.710 1.00 7.99 +ATOM 383 N PHE A 56 36.551 -12.596 37.815 1.00 5.88 +ATOM 384 CA PHE A 56 35.372 -13.099 37.090 1.00 5.72 +ATOM 385 C PHE A 56 35.546 -14.590 36.838 1.00 5.55 +ATOM 386 O PHE A 56 36.652 -15.166 37.042 1.00 6.24 +ATOM 387 CB PHE A 56 35.202 -12.319 35.766 1.00 6.11 +ATOM 388 CG PHE A 56 36.388 -12.437 34.857 1.00 3.61 +ATOM 389 CD1 PHE A 56 36.546 -13.564 34.031 1.00 5.97 +ATOM 390 CD2 PHE A 56 37.380 -11.450 34.856 1.00 7.15 +ATOM 391 CE1 PHE A 56 37.679 -13.689 33.199 1.00 7.12 +ATOM 392 CE2 PHE A 56 38.531 -11.577 34.030 1.00 7.64 +ATOM 393 CZ PHE A 56 38.660 -12.680 33.220 1.00 6.09 +ATOM 394 N ALA A 57 34.453 -15.208 36.403 1.00 4.81 +ATOM 395 CA ALA A 57 34.379 -16.645 36.191 1.00 5.32 +ATOM 396 C ALA A 57 35.325 -17.165 35.105 1.00 4.82 +ATOM 397 O ALA A 57 35.285 -16.729 33.933 1.00 5.22 +ATOM 398 CB ALA A 57 32.945 -17.038 35.865 1.00 5.96 +ATOM 399 N TRP A 58 36.127 -18.156 35.475 1.00 5.02 +ATOM 400 CA TRP A 58 37.084 -18.768 34.537 1.00 5.26 +ATOM 401 C TRP A 58 36.349 -19.338 33.322 1.00 5.03 +ATOM 402 O TRP A 58 36.853 -19.336 32.190 1.00 5.37 +ATOM 403 CB TRP A 58 37.887 -19.887 35.246 1.00 5.77 +ATOM 404 CG TRP A 58 38.781 -20.573 34.257 1.00 6.98 +ATOM 405 CD1 TRP A 58 38.502 -21.686 33.495 1.00 7.50 +ATOM 406 CD2 TRP A 58 40.097 -20.139 33.873 1.00 6.28 +ATOM 407 NE1 TRP A 58 39.574 -21.971 32.669 1.00 7.59 +ATOM 408 CE2 TRP A 58 40.558 -21.034 32.875 1.00 5.59 +ATOM 409 CE3 TRP A 58 40.917 -19.078 34.272 1.00 7.94 +ATOM 410 CZ2 TRP A 58 41.828 -20.913 32.290 1.00 6.92 +ATOM 411 CZ3 TRP A 58 42.171 -18.968 33.704 1.00 8.44 +ATOM 412 CH2 TRP A 58 42.612 -19.878 32.716 1.00 7.85 +ATOM 413 N ASP A 59 35.146 -19.867 33.570 1.00 5.28 +ATOM 414 CA ASP A 59 34.360 -20.569 32.543 1.00 6.07 +ATOM 415 C ASP A 59 34.179 -19.779 31.249 1.00 5.50 +ATOM 416 O ASP A 59 34.084 -20.389 30.202 1.00 5.34 +ATOM 417 CB ASP A 59 32.981 -20.974 33.078 1.00 5.87 +ATOM 418 CG ASP A 59 33.038 -22.106 34.119 1.00 6.24 +ATOM 419 OD1 ASP A 59 33.861 -23.030 33.978 1.00 7.62 +ATOM 420 OD2 ASP A 59 32.179 -22.084 35.063 1.00 8.28 +ATOM 421 N ILE A 60 34.131 -18.443 31.306 1.00 5.26 +ATOM 422 CA ILE A 60 33.975 -17.686 30.044 1.00 5.08 +ATOM 423 C ILE A 60 35.237 -17.770 29.187 1.00 4.94 +ATOM 424 O ILE A 60 35.163 -17.567 27.969 1.00 6.49 +ATOM 425 CB ILE A 60 33.477 -16.204 30.240 1.00 5.40 +ATOM 426 CG1 ILE A 60 34.541 -15.304 30.898 1.00 5.94 +ATOM 427 CG2 ILE A 60 32.167 -16.145 31.041 1.00 5.07 +ATOM 428 CD1 ILE A 60 34.190 -13.802 30.907 1.00 5.90 +ATOM 429 N LEU A 61 36.388 -18.074 29.815 1.00 4.22 +ATOM 430 CA LEU A 61 37.647 -18.203 29.083 1.00 4.13 +ATOM 431 C LEU A 61 37.900 -19.603 28.532 1.00 4.63 +ATOM 432 O LEU A 61 38.616 -19.761 27.533 1.00 5.34 +ATOM 433 CB LEU A 61 38.831 -17.841 29.997 1.00 4.91 +ATOM 434 CG LEU A 61 38.732 -16.508 30.721 1.00 4.46 +ATOM 435 CD1 LEU A 61 39.993 -16.272 31.573 1.00 8.09 +ATOM 436 CD2 LEU A 61 38.539 -15.331 29.737 1.00 7.89 +ATOM 437 N SER A 62 37.364 -20.635 29.194 1.00 4.64 +ATOM 438 CA SER A 62 37.771 -22.002 28.884 1.00 5.09 +ATOM 439 C SER A 62 37.619 -22.402 27.387 1.00 4.63 +ATOM 440 O SER A 62 38.513 -23.054 26.839 1.00 5.27 +ATOM 441 CB SER A 62 37.149 -23.015 29.863 1.00 5.25 +ATOM 442 OG SER A 62 35.740 -22.900 29.895 1.00 7.99 +ATOM 443 N PRO A 63 36.496 -22.005 26.732 1.00 4.59 +ATOM 444 CA PRO A 63 36.329 -22.324 25.298 1.00 5.45 +ATOM 445 C PRO A 63 37.167 -21.499 24.332 1.00 6.40 +ATOM 446 O PRO A 63 37.016 -21.671 23.101 1.00 7.44 +ATOM 447 CB PRO A 63 34.812 -22.074 25.046 1.00 6.44 +ATOM 448 CG PRO A 63 34.149 -22.102 26.383 1.00 5.84 +ATOM 449 CD PRO A 63 34.953 -21.153 27.254 1.00 4.82 +ATOM 450 N GLN A 64 38.061 -20.641 24.844 1.00 5.55 +ATOM 451 CA GLN A 64 38.933 -19.865 23.950 1.00 6.41 +ATOM 452 C GLN A 64 40.335 -20.445 23.852 1.00 6.56 +ATOM 453 O GLN A 64 41.072 -20.115 22.945 1.00 6.18 +ATOM 454 CB GLN A 64 39.034 -18.383 24.365 1.00 5.92 +ATOM 455 CG GLN A 64 37.752 -17.735 24.969 1.00 7.27 +ATOM 456 CD GLN A 64 36.520 -17.868 24.103 1.00 7.33 +ATOM 457 OE1 GLN A 64 36.604 -18.025 22.865 1.00 8.04 +ATOM 458 NE2 GLN A 64 35.362 -17.833 24.743 1.00 7.68 +ATOM 459 N PHE A 65 40.639 -21.320 24.831 1.00 8.78 +ATOM 460 CA PHE A 65 41.905 -22.060 24.787 1.00 12.17 +ATOM 461 C PHE A 65 41.601 -23.314 24.059 1.00 14.82 +ATOM 462 O PHE A 65 42.497 -23.907 23.505 1.00 16.29 +ATOM 463 CB PHE A 65 42.368 -22.484 26.184 1.00 9.26 +ATOM 464 CG PHE A 65 42.548 -21.246 27.028 1.00 6.96 +ATOM 465 CD1 PHE A 65 41.715 -21.022 28.134 1.00 9.16 +ATOM 466 CD2 PHE A 65 43.555 -20.340 26.686 1.00 7.83 +ATOM 467 CE1 PHE A 65 41.916 -19.864 28.885 1.00 8.39 +ATOM 468 CE2 PHE A 65 43.750 -19.190 27.434 1.00 9.38 +ATOM 469 CZ PHE A 65 42.904 -18.953 28.518 1.00 8.76 +ATOM 470 N SER A 69 40.368 -25.017 20.090 1.00 6.42 +ATOM 471 CA SER A 69 41.474 -25.843 19.602 1.00 6.47 +ATOM 472 C SER A 69 40.807 -26.898 18.716 1.00 5.74 +ATOM 473 O SER A 69 40.968 -28.132 18.903 1.00 6.70 +ATOM 474 CB SER A 69 42.175 -26.448 20.838 1.00 5.43 +ATOM 475 OG SER A 69 43.359 -27.120 20.500 1.00 7.99 +ATOM 476 N LYS A 70 40.006 -26.400 17.752 1.00 6.00 +ATOM 477 CA LYS A 70 39.132 -27.280 16.978 1.00 7.02 +ATOM 478 C LYS A 70 39.807 -28.067 15.846 1.00 6.84 +ATOM 479 O LYS A 70 39.135 -28.823 15.095 1.00 6.80 +ATOM 480 CB LYS A 70 37.904 -26.500 16.456 1.00 5.81 +ATOM 481 CG LYS A 70 36.948 -25.984 17.578 1.00 10.73 +ATOM 482 CD LYS A 70 36.299 -27.104 18.332 1.00 14.75 +ATOM 483 CE LYS A 70 35.421 -26.594 19.478 1.00 17.43 +ATOM 484 NZ LYS A 70 34.871 -27.716 20.320 1.00 16.38 +ATOM 485 N VAL A 71 41.133 -27.957 15.747 1.00 5.79 +ATOM 486 CA VAL A 71 41.864 -28.879 14.858 1.00 7.09 +ATOM 487 C VAL A 71 41.791 -30.309 15.433 1.00 7.10 +ATOM 488 O VAL A 71 42.049 -31.257 14.709 1.00 8.76 +ATOM 489 CB VAL A 71 43.337 -28.415 14.623 1.00 6.10 +ATOM 490 CG1 VAL A 71 44.198 -28.571 15.909 1.00 7.21 +ATOM 491 CG2 VAL A 71 43.958 -29.148 13.451 1.00 8.06 +ATOM 492 N TYR A 72 41.407 -30.454 16.706 1.00 6.74 +ATOM 493 CA TYR A 72 41.359 -31.777 17.343 1.00 6.45 +ATOM 494 C TYR A 72 40.016 -32.489 17.151 1.00 6.56 +ATOM 495 O TYR A 72 39.859 -33.635 17.537 1.00 6.31 +ATOM 496 CB TYR A 72 41.703 -31.684 18.839 1.00 6.21 +ATOM 497 CG TYR A 72 43.144 -31.299 19.165 1.00 7.50 +ATOM 498 CD1 TYR A 72 43.597 -29.991 18.975 1.00 5.85 +ATOM 499 CD2 TYR A 72 44.033 -32.226 19.699 1.00 6.78 +ATOM 500 CE1 TYR A 72 44.907 -29.619 19.292 1.00 7.22 +ATOM 501 CE2 TYR A 72 45.367 -31.860 20.019 1.00 5.56 +ATOM 502 CZ TYR A 72 45.789 -30.560 19.802 1.00 6.23 +ATOM 503 OH TYR A 72 47.078 -30.180 20.118 1.00 5.34 +ATOM 504 N VAL A 73 39.041 -31.820 16.552 1.00 6.42 +ATOM 505 CA VAL A 73 37.747 -32.478 16.362 1.00 6.83 +ATOM 506 C VAL A 73 37.888 -33.708 15.451 1.00 7.22 +ATOM 507 O VAL A 73 38.501 -33.635 14.387 1.00 8.22 +ATOM 508 CB VAL A 73 36.726 -31.523 15.733 1.00 5.83 +ATOM 509 CG1 VAL A 73 35.429 -32.255 15.412 1.00 6.65 +ATOM 510 CG2 VAL A 73 36.449 -30.317 16.649 1.00 5.46 +ATOM 511 N LYS A 74 37.312 -34.827 15.880 1.00 7.56 +ATOM 512 CA LYS A 74 37.246 -36.046 15.079 1.00 7.18 +ATOM 513 C LYS A 74 36.217 -35.871 13.963 1.00 7.86 +ATOM 514 O LYS A 74 35.065 -35.528 14.228 1.00 8.93 +ATOM 515 CB LYS A 74 36.886 -37.244 15.975 1.00 8.17 +ATOM 516 CG LYS A 74 36.996 -38.578 15.260 1.00 9.68 +ATOM 517 CD LYS A 74 35.624 -39.186 15.066 1.00 14.52 +ATOM 518 CE LYS A 74 35.707 -40.613 14.536 1.00 17.03 +ATOM 519 NZ LYS A 74 34.468 -41.382 14.917 1.00 19.01 +ATOM 520 N HIS A 75 36.664 -36.029 12.713 1.00 7.72 +ATOM 521 CA HIS A 75 35.755 -35.947 11.558 1.00 7.60 +ATOM 522 C HIS A 75 35.667 -37.255 10.795 1.00 9.24 +ATOM 523 O HIS A 75 36.688 -37.894 10.540 1.00 9.01 +ATOM 524 CB HIS A 75 36.178 -34.839 10.562 1.00 7.28 +ATOM 525 CG HIS A 75 35.818 -33.450 11.008 1.00 7.48 +ATOM 526 ND1 HIS A 75 36.522 -32.782 11.989 1.00 8.01 +ATOM 527 CD2 HIS A 75 34.825 -32.608 10.622 1.00 10.61 +ATOM 528 CE1 HIS A 75 35.998 -31.578 12.170 1.00 8.77 +ATOM 529 NE2 HIS A 75 34.967 -31.447 11.355 1.00 8.08 +ATOM 530 N PRO A 76 34.451 -37.657 10.388 1.00 9.11 +ATOM 531 CA PRO A 76 34.351 -38.825 9.507 1.00 9.94 +ATOM 532 C PRO A 76 34.958 -38.515 8.149 1.00 10.34 +ATOM 533 O PRO A 76 35.068 -37.337 7.755 1.00 10.66 +ATOM 534 CB PRO A 76 32.841 -39.023 9.358 1.00 10.04 +ATOM 535 CG PRO A 76 32.263 -37.708 9.604 1.00 10.71 +ATOM 536 CD PRO A 76 33.138 -37.054 10.649 1.00 9.59 +ATOM 537 N ALA A 77 35.318 -39.567 7.406 1.00 11.60 +ATOM 538 CA ALA A 77 36.010 -39.374 6.128 1.00 11.81 +ATOM 539 C ALA A 77 35.201 -38.559 5.109 1.00 11.73 +ATOM 540 O ALA A 77 35.772 -37.895 4.234 1.00 13.18 +ATOM 541 CB ALA A 77 36.409 -40.767 5.525 1.00 12.67 +ATOM 542 N ASP A 78 33.875 -38.608 5.217 1.00 10.99 +ATOM 543 CA ASP A 78 33.006 -37.944 4.238 1.00 10.70 +ATOM 544 C ASP A 78 32.653 -36.486 4.565 1.00 10.15 +ATOM 545 O ASP A 78 31.875 -35.854 3.834 1.00 11.26 +ATOM 546 CB ASP A 78 31.729 -38.780 4.004 1.00 10.76 +ATOM 547 CG ASP A 78 30.837 -38.867 5.230 1.00 13.07 +ATOM 548 OD1 ASP A 78 31.339 -38.900 6.373 1.00 14.13 +ATOM 549 OD2 ASP A 78 29.595 -38.925 5.039 1.00 15.94 +ATOM 550 N ILE A 79 33.193 -35.955 5.658 1.00 8.76 +ATOM 551 CA ILE A 79 33.028 -34.523 5.959 1.00 7.63 +ATOM 552 C ILE A 79 34.393 -33.849 5.917 1.00 6.56 +ATOM 553 O ILE A 79 35.247 -34.178 6.716 1.00 6.76 +ATOM 554 CB ILE A 79 32.373 -34.282 7.348 1.00 7.43 +ATOM 555 CG1 ILE A 79 30.981 -34.938 7.388 1.00 8.25 +ATOM 556 CG2 ILE A 79 32.306 -32.785 7.678 1.00 8.15 +ATOM 557 CD1 ILE A 79 30.333 -34.878 8.749 1.00 9.17 +ATOM 558 N PRO A 80 34.614 -32.949 4.947 1.00 6.66 +ATOM 559 CA PRO A 80 35.922 -32.261 4.885 1.00 7.47 +ATOM 560 C PRO A 80 36.340 -31.622 6.205 1.00 8.14 +ATOM 561 O PRO A 80 35.533 -30.967 6.867 1.00 8.18 +ATOM 562 CB PRO A 80 35.724 -31.205 3.799 1.00 8.68 +ATOM 563 CG PRO A 80 34.642 -31.781 2.930 1.00 7.08 +ATOM 564 CD PRO A 80 33.737 -32.587 3.808 1.00 6.42 +ATOM 565 N ASP A 81 37.588 -31.866 6.598 1.00 7.97 +ATOM 566 CA ASP A 81 38.070 -31.394 7.890 1.00 7.56 +ATOM 567 C ASP A 81 38.876 -30.129 7.612 1.00 7.32 +ATOM 568 O ASP A 81 40.119 -30.125 7.651 1.00 6.45 +ATOM 569 CB ASP A 81 38.894 -32.500 8.562 1.00 7.57 +ATOM 570 CG ASP A 81 39.144 -32.231 10.054 1.00 8.94 +ATOM 571 OD1 ASP A 81 39.206 -31.024 10.438 1.00 8.55 +ATOM 572 OD2 ASP A 81 39.290 -33.227 10.820 1.00 8.30 +ATOM 573 N TYR A 82 38.117 -29.071 7.328 1.00 6.70 +ATOM 574 CA TYR A 82 38.630 -27.758 6.940 1.00 6.31 +ATOM 575 C TYR A 82 39.811 -27.311 7.798 1.00 6.94 +ATOM 576 O TYR A 82 40.836 -26.902 7.259 1.00 7.58 +ATOM 577 CB TYR A 82 37.455 -26.783 7.052 1.00 6.56 +ATOM 578 CG TYR A 82 37.715 -25.361 6.678 1.00 6.25 +ATOM 579 CD1 TYR A 82 37.924 -24.977 5.335 1.00 5.40 +ATOM 580 CD2 TYR A 82 37.634 -24.375 7.647 1.00 6.91 +ATOM 581 CE1 TYR A 82 38.101 -23.633 4.995 1.00 5.29 +ATOM 582 CE2 TYR A 82 37.812 -23.044 7.313 1.00 5.32 +ATOM 583 CZ TYR A 82 38.034 -22.677 5.995 1.00 5.70 +ATOM 584 OH TYR A 82 38.207 -21.339 5.688 1.00 6.03 +ATOM 585 N LYS A 83 39.663 -27.388 9.125 1.00 6.30 +ATOM 586 CA LYS A 83 40.736 -26.935 10.047 1.00 6.01 +ATOM 587 C LYS A 83 41.999 -27.765 9.907 1.00 6.38 +ATOM 588 O LYS A 83 43.091 -27.222 9.886 1.00 6.82 +ATOM 589 CB LYS A 83 40.205 -26.901 11.477 1.00 6.20 +ATOM 590 CG LYS A 83 39.131 -25.804 11.564 1.00 7.50 +ATOM 591 CD LYS A 83 38.534 -25.618 12.930 1.00 9.85 +ATOM 592 CE LYS A 83 37.138 -26.244 12.987 1.00 12.06 +ATOM 593 NZ LYS A 83 37.349 -27.697 13.121 1.00 11.08 +ATOM 594 N LYS A 84 41.870 -29.083 9.782 1.00 6.68 +ATOM 595 CA LYS A 84 43.109 -29.885 9.575 1.00 7.03 +ATOM 596 C LYS A 84 43.743 -29.609 8.201 1.00 6.58 +ATOM 597 O LYS A 84 44.982 -29.512 8.076 1.00 6.98 +ATOM 598 CB LYS A 84 42.852 -31.387 9.759 1.00 7.04 +ATOM 599 CG LYS A 84 42.606 -31.804 11.224 1.00 6.78 +ATOM 600 CD LYS A 84 42.530 -33.329 11.305 1.00 7.72 +ATOM 601 CE LYS A 84 42.253 -33.807 12.702 1.00 6.00 +ATOM 602 NZ LYS A 84 40.858 -33.403 13.126 1.00 5.43 +ATOM 603 N LEU A 85 42.903 -29.467 7.181 1.00 6.68 +ATOM 604 CA LEU A 85 43.396 -29.219 5.819 1.00 6.52 +ATOM 605 C LEU A 85 44.187 -27.913 5.750 1.00 7.79 +ATOM 606 O LEU A 85 45.061 -27.758 4.903 1.00 7.84 +ATOM 607 CB LEU A 85 42.242 -29.174 4.825 1.00 7.35 +ATOM 608 CG LEU A 85 41.254 -30.331 4.849 1.00 7.56 +ATOM 609 CD1 LEU A 85 39.841 -29.862 4.383 1.00 9.41 +ATOM 610 CD2 LEU A 85 41.763 -31.462 3.956 1.00 10.82 +ATOM 611 N SER A 86 43.871 -26.960 6.646 1.00 7.33 +ATOM 612 CA SER A 86 44.493 -25.625 6.604 1.00 7.67 +ATOM 613 C SER A 86 45.981 -25.640 6.964 1.00 8.17 +ATOM 614 O SER A 86 46.694 -24.671 6.675 1.00 8.84 +ATOM 615 CB SER A 86 43.752 -24.643 7.527 1.00 7.81 +ATOM 616 OG SER A 86 43.991 -24.983 8.892 1.00 6.58 +ATOM 617 N PHE A 87 46.432 -26.715 7.626 1.00 7.26 +ATOM 618 CA PHE A 87 47.856 -26.811 7.983 1.00 8.34 +ATOM 619 C PHE A 87 48.690 -27.287 6.789 1.00 8.83 +ATOM 620 O PHE A 87 48.167 -27.944 5.884 1.00 9.31 +ATOM 621 CB PHE A 87 48.012 -27.654 9.247 1.00 7.52 +ATOM 622 CG PHE A 87 47.507 -26.940 10.453 1.00 6.50 +ATOM 623 CD1 PHE A 87 46.162 -27.056 10.840 1.00 5.39 +ATOM 624 CD2 PHE A 87 48.347 -26.035 11.125 1.00 6.58 +ATOM 625 CE1 PHE A 87 45.673 -26.321 11.914 1.00 5.78 +ATOM 626 CE2 PHE A 87 47.865 -25.299 12.201 1.00 6.49 +ATOM 627 CZ PHE A 87 46.532 -25.442 12.592 1.00 4.62 +ATOM 628 N PRO A 88 49.992 -26.960 6.769 1.00 9.24 +ATOM 629 CA PRO A 88 50.802 -26.315 7.788 1.00 9.63 +ATOM 630 C PRO A 88 50.563 -24.831 8.053 1.00 9.26 +ATOM 631 O PRO A 88 50.954 -24.337 9.136 1.00 9.60 +ATOM 632 CB PRO A 88 52.240 -26.499 7.248 1.00 9.45 +ATOM 633 CG PRO A 88 52.132 -26.230 5.812 1.00 11.00 +ATOM 634 CD PRO A 88 50.998 -27.105 5.334 1.00 9.97 +ATOM 635 N GLU A 89 49.987 -24.091 7.100 1.00 8.76 +ATOM 636 CA GLU A 89 49.906 -22.653 7.305 1.00 9.79 +ATOM 637 C GLU A 89 48.977 -22.300 8.473 1.00 8.58 +ATOM 638 O GLU A 89 49.276 -21.434 9.300 1.00 8.86 +ATOM 639 CB GLU A 89 49.483 -21.923 6.046 1.00 10.42 +ATOM 640 CG GLU A 89 50.688 -21.658 5.156 1.00 15.17 +ATOM 641 CD GLU A 89 51.209 -22.917 4.456 1.00 20.83 +ATOM 642 OE1 GLU A 89 50.387 -23.828 4.157 1.00 24.69 +ATOM 643 OE2 GLU A 89 52.441 -22.979 4.203 1.00 20.31 +ATOM 644 N GLY A 90 47.841 -22.984 8.515 1.00 7.45 +ATOM 645 CA GLY A 90 46.927 -22.839 9.649 1.00 6.15 +ATOM 646 C GLY A 90 45.698 -22.015 9.322 1.00 6.05 +ATOM 647 O GLY A 90 45.336 -21.808 8.146 1.00 5.28 +ATOM 648 N PHE A 91 45.071 -21.503 10.367 1.00 5.21 +ATOM 649 CA PHE A 91 43.797 -20.792 10.214 1.00 4.60 +ATOM 650 C PHE A 91 43.619 -19.767 11.323 1.00 5.53 +ATOM 651 O PHE A 91 44.343 -19.799 12.311 1.00 4.67 +ATOM 652 CB PHE A 91 42.605 -21.765 10.180 1.00 5.72 +ATOM 653 CG PHE A 91 42.304 -22.478 11.488 1.00 5.44 +ATOM 654 CD1 PHE A 91 43.071 -23.569 11.917 1.00 6.03 +ATOM 655 CD2 PHE A 91 41.209 -22.090 12.273 1.00 5.61 +ATOM 656 CE1 PHE A 91 42.751 -24.270 13.100 1.00 4.41 +ATOM 657 CE2 PHE A 91 40.909 -22.754 13.484 1.00 5.60 +ATOM 658 CZ PHE A 91 41.680 -23.853 13.897 1.00 5.77 +ATOM 659 N LYS A 92 42.665 -18.865 11.135 1.00 4.76 +ATOM 660 CA LYS A 92 42.256 -17.940 12.210 1.00 5.09 +ATOM 661 C LYS A 92 40.828 -18.296 12.606 1.00 4.68 +ATOM 662 O LYS A 92 40.069 -18.923 11.827 1.00 4.81 +ATOM 663 CB LYS A 92 42.322 -16.488 11.723 1.00 6.03 +ATOM 664 CG LYS A 92 43.605 -16.161 10.922 1.00 6.76 +ATOM 665 CD LYS A 92 43.716 -14.662 10.713 1.00 9.22 +ATOM 666 CE LYS A 92 45.129 -14.309 10.323 1.00 16.61 +ATOM 667 NZ LYS A 92 45.729 -13.283 11.199 1.00 20.94 +ATOM 668 N TRP A 93 40.456 -17.952 13.834 1.00 3.10 +ATOM 669 CA TRP A 93 39.029 -18.031 14.172 1.00 3.62 +ATOM 670 C TRP A 93 38.612 -16.815 14.971 1.00 3.57 +ATOM 671 O TRP A 93 39.445 -16.187 15.664 1.00 3.71 +ATOM 672 CB TRP A 93 38.662 -19.349 14.868 1.00 3.87 +ATOM 673 CG TRP A 93 39.263 -19.621 16.190 1.00 3.61 +ATOM 674 CD1 TRP A 93 40.339 -20.435 16.443 1.00 4.49 +ATOM 675 CD2 TRP A 93 38.779 -19.186 17.473 1.00 4.29 +ATOM 676 NE1 TRP A 93 40.582 -20.505 17.788 1.00 3.37 +ATOM 677 CE2 TRP A 93 39.650 -19.749 18.455 1.00 4.79 +ATOM 678 CE3 TRP A 93 37.719 -18.356 17.900 1.00 5.51 +ATOM 679 CZ2 TRP A 93 39.493 -19.511 19.841 1.00 3.76 +ATOM 680 CZ3 TRP A 93 37.559 -18.120 19.267 1.00 5.83 +ATOM 681 CH2 TRP A 93 38.447 -18.700 20.236 1.00 4.78 +ATOM 682 N GLU A 94 37.344 -16.444 14.796 1.00 3.06 +ATOM 683 CA GLU A 94 36.762 -15.320 15.517 1.00 4.23 +ATOM 684 C GLU A 94 35.427 -15.739 16.102 1.00 3.61 +ATOM 685 O GLU A 94 34.803 -16.714 15.672 1.00 3.57 +ATOM 686 CB GLU A 94 36.651 -14.106 14.596 1.00 5.39 +ATOM 687 CG GLU A 94 38.059 -13.732 14.097 1.00 7.54 +ATOM 688 CD GLU A 94 38.125 -12.419 13.395 1.00 9.83 +ATOM 689 OE1 GLU A 94 37.171 -12.077 12.669 1.00 8.19 +ATOM 690 OE2 GLU A 94 39.149 -11.730 13.560 1.00 10.56 +ATOM 691 N ARG A 95 34.999 -15.000 17.117 1.00 3.96 +ATOM 692 CA ARG A 95 33.804 -15.423 17.829 1.00 3.49 +ATOM 693 C ARG A 95 33.123 -14.239 18.490 1.00 3.31 +ATOM 694 O ARG A 95 33.776 -13.296 18.903 1.00 4.36 +ATOM 695 CB ARG A 95 34.194 -16.473 18.873 1.00 3.04 +ATOM 696 CG ARG A 95 33.078 -16.902 19.852 1.00 4.41 +ATOM 697 CD ARG A 95 33.579 -18.125 20.634 1.00 3.96 +ATOM 698 NE ARG A 95 33.751 -19.310 19.755 1.00 7.52 +ATOM 699 CZ ARG A 95 34.530 -20.363 20.052 1.00 8.34 +ATOM 700 NH1 ARG A 95 35.276 -20.376 21.175 1.00 6.30 +ATOM 701 NH2 ARG A 95 34.582 -21.393 19.221 1.00 8.52 +ATOM 702 N VAL A 96 31.790 -14.321 18.551 1.00 3.21 +ATOM 703 CA VAL A 96 30.950 -13.512 19.411 1.00 5.66 +ATOM 704 C VAL A 96 30.283 -14.420 20.425 1.00 4.75 +ATOM 705 O VAL A 96 29.731 -15.454 20.051 1.00 3.60 +ATOM 706 CB VAL A 96 29.823 -12.802 18.620 1.00 6.36 +ATOM 707 CG1 VAL A 96 29.128 -11.814 19.554 1.00 9.38 +ATOM 708 CG2 VAL A 96 30.384 -12.078 17.422 1.00 12.88 +ATOM 709 N MET A 97 30.343 -14.055 21.714 1.00 4.43 +ATOM 710 CA MET A 97 29.496 -14.716 22.723 1.00 4.70 +ATOM 711 C MET A 97 28.513 -13.685 23.233 1.00 4.82 +ATOM 712 O MET A 97 28.923 -12.620 23.708 1.00 4.58 +ATOM 713 CB MET A 97 30.323 -15.274 23.908 1.00 4.55 +ATOM 714 CG MET A 97 31.273 -16.402 23.529 1.00 6.23 +ATOM 715 SD MET A 97 32.096 -17.135 25.019 1.00 11.13 +ATOM 716 CE MET A 97 33.075 -15.744 25.543 1.00 11.47 +ATOM 717 N ASN A 98 27.219 -13.985 23.121 1.00 4.17 +ATOM 718 CA ASN A 98 26.135 -13.108 23.581 1.00 5.87 +ATOM 719 C ASN A 98 25.511 -13.763 24.794 1.00 5.61 +ATOM 720 O ASN A 98 24.831 -14.786 24.662 1.00 5.66 +ATOM 721 CB ASN A 98 25.046 -12.979 22.483 1.00 5.82 +ATOM 722 CG ASN A 98 25.596 -12.514 21.138 1.00 9.63 +ATOM 723 OD1 ASN A 98 26.448 -11.646 21.090 1.00 12.99 +ATOM 724 ND2 ASN A 98 25.058 -13.059 20.041 1.00 13.86 +ATOM 725 N PHE A 99 25.741 -13.185 25.975 1.00 4.74 +ATOM 726 CA PHE A 99 25.225 -13.719 27.240 1.00 5.55 +ATOM 727 C PHE A 99 23.818 -13.189 27.501 1.00 5.28 +ATOM 728 O PHE A 99 23.503 -12.035 27.133 1.00 5.85 +ATOM 729 CB PHE A 99 26.160 -13.289 28.368 1.00 5.84 +ATOM 730 CG PHE A 99 27.523 -13.942 28.307 1.00 4.69 +ATOM 731 CD1 PHE A 99 28.495 -13.450 27.454 1.00 6.49 +ATOM 732 CD2 PHE A 99 27.814 -15.062 29.093 1.00 7.89 +ATOM 733 CE1 PHE A 99 29.741 -14.042 27.370 1.00 5.40 +ATOM 734 CE2 PHE A 99 29.088 -15.687 29.013 1.00 7.91 +ATOM 735 CZ PHE A 99 30.042 -15.173 28.135 1.00 7.44 +ATOM 736 N GLU A 100 22.967 -14.005 28.126 1.00 5.07 +ATOM 737 CA GLU A 100 21.565 -13.631 28.286 1.00 5.60 +ATOM 738 C GLU A 100 21.316 -12.384 29.139 1.00 6.20 +ATOM 739 O GLU A 100 20.245 -11.779 29.003 1.00 7.32 +ATOM 740 CB GLU A 100 20.733 -14.789 28.836 1.00 5.98 +ATOM 741 CG GLU A 100 21.037 -15.168 30.280 1.00 5.03 +ATOM 742 CD GLU A 100 19.961 -16.119 30.787 1.00 7.73 +ATOM 743 OE1 GLU A 100 18.763 -15.807 30.541 1.00 9.94 +ATOM 744 OE2 GLU A 100 20.302 -17.175 31.359 1.00 6.40 +ATOM 745 N ASP A 101 22.258 -12.023 30.025 1.00 5.71 +ATOM 746 CA ASP A 101 22.145 -10.790 30.843 1.00 5.11 +ATOM 747 C ASP A 101 22.878 -9.559 30.255 1.00 4.98 +ATOM 748 O ASP A 101 23.096 -8.552 30.956 1.00 6.58 +ATOM 749 CB ASP A 101 22.568 -11.045 32.295 1.00 5.73 +ATOM 750 CG ASP A 101 23.992 -11.595 32.422 1.00 7.70 +ATOM 751 OD1 ASP A 101 24.695 -11.789 31.391 1.00 4.99 +ATOM 752 OD2 ASP A 101 24.396 -11.825 33.585 1.00 8.67 +ATOM 753 N GLY A 102 23.313 -9.667 29.007 1.00 4.64 +ATOM 754 CA GLY A 102 23.797 -8.507 28.266 1.00 4.76 +ATOM 755 C GLY A 102 25.311 -8.476 28.092 1.00 4.86 +ATOM 756 O GLY A 102 25.825 -7.671 27.311 1.00 5.52 +ATOM 757 N GLY A 103 26.034 -9.337 28.813 1.00 4.88 +ATOM 758 CA GLY A 103 27.474 -9.432 28.559 1.00 4.07 +ATOM 759 C GLY A 103 27.734 -9.801 27.090 1.00 4.19 +ATOM 760 O GLY A 103 26.965 -10.551 26.477 1.00 4.68 +ATOM 761 N VAL A 104 28.785 -9.225 26.514 1.00 4.36 +ATOM 762 CA VAL A 104 29.162 -9.561 25.120 1.00 4.98 +ATOM 763 C VAL A 104 30.672 -9.699 25.050 1.00 4.49 +ATOM 764 O VAL A 104 31.408 -8.870 25.578 1.00 5.26 +ATOM 765 CB VAL A 104 28.726 -8.463 24.101 1.00 6.23 +ATOM 766 CG1 VAL A 104 29.236 -8.774 22.656 1.00 7.82 +ATOM 767 CG2 VAL A 104 27.229 -8.335 24.049 1.00 6.93 +ATOM 768 N VAL A 105 31.128 -10.732 24.360 1.00 4.49 +ATOM 769 CA VAL A 105 32.582 -10.906 24.164 1.00 4.56 +ATOM 770 C VAL A 105 32.844 -11.075 22.671 1.00 5.06 +ATOM 771 O VAL A 105 32.101 -11.775 21.999 1.00 5.12 +ATOM 772 CB VAL A 105 33.061 -12.215 24.860 1.00 4.93 +ATOM 773 CG1 VAL A 105 34.466 -12.565 24.437 1.00 4.36 +ATOM 774 CG2 VAL A 105 32.943 -12.136 26.408 1.00 6.31 +ATOM 775 N THR A 106 33.915 -10.451 22.186 1.00 4.46 +ATOM 776 CA THR A 106 34.474 -10.858 20.873 1.00 4.87 +ATOM 777 C THR A 106 35.888 -11.395 21.088 1.00 5.30 +ATOM 778 O THR A 106 36.614 -10.956 21.997 1.00 4.33 +ATOM 779 CB THR A 106 34.441 -9.757 19.804 1.00 6.36 +ATOM 780 OG1 THR A 106 34.706 -10.323 18.520 1.00 5.57 +ATOM 781 CG2 THR A 106 35.455 -8.643 20.156 1.00 5.82 +ATOM 782 N VAL A 107 36.256 -12.349 20.241 1.00 3.82 +ATOM 783 CA VAL A 107 37.521 -13.048 20.380 1.00 4.32 +ATOM 784 C VAL A 107 38.093 -13.131 18.969 1.00 4.74 +ATOM 785 O VAL A 107 37.350 -13.319 17.966 1.00 4.76 +ATOM 786 CB VAL A 107 37.337 -14.487 20.875 1.00 5.69 +ATOM 787 CG1 VAL A 107 38.710 -15.121 21.226 1.00 5.73 +ATOM 788 CG2 VAL A 107 36.350 -14.524 22.056 1.00 5.26 +ATOM 789 N THR A 108 39.408 -13.002 18.890 1.00 3.35 +ATOM 790 CA THR A 108 40.102 -13.216 17.601 1.00 5.69 +ATOM 791 C THR A 108 41.359 -14.046 17.889 1.00 4.88 +ATOM 792 O THR A 108 42.031 -13.852 18.910 1.00 5.27 +ATOM 793 CB THR A 108 40.396 -11.882 16.870 1.00 6.11 +ATOM 794 OG1 THR A 108 40.925 -12.153 15.563 1.00 8.63 +ATOM 795 CG2 THR A 108 41.387 -11.002 17.629 1.00 6.42 +ATOM 796 N GLN A 109 41.620 -15.021 17.036 1.00 4.21 +ATOM 797 CA GLN A 109 42.657 -16.045 17.345 1.00 4.61 +ATOM 798 C GLN A 109 43.419 -16.408 16.074 1.00 5.18 +ATOM 799 O GLN A 109 42.835 -16.454 14.968 1.00 4.81 +ATOM 800 CB GLN A 109 41.952 -17.271 17.937 1.00 5.22 +ATOM 801 CG GLN A 109 42.872 -18.266 18.651 1.00 4.45 +ATOM 802 CD GLN A 109 43.335 -19.417 17.784 1.00 5.49 +ATOM 803 OE1 GLN A 109 43.179 -19.422 16.542 1.00 5.51 +ATOM 804 NE2 GLN A 109 43.900 -20.434 18.435 1.00 5.01 +ATOM 805 N ASP A 110 44.722 -16.673 16.234 1.00 4.77 +ATOM 806 CA ASP A 110 45.520 -17.192 15.108 1.00 5.37 +ATOM 807 C ASP A 110 46.100 -18.546 15.498 1.00 4.82 +ATOM 808 O ASP A 110 46.600 -18.716 16.624 1.00 5.17 +ATOM 809 CB ASP A 110 46.655 -16.229 14.771 1.00 5.44 +ATOM 810 CG ASP A 110 47.092 -16.356 13.328 1.00 9.79 +ATOM 811 OD1 ASP A 110 47.296 -17.489 12.860 1.00 14.20 +ATOM 812 OD2 ASP A 110 47.206 -15.310 12.673 1.00 11.36 +ATOM 813 N SER A 111 46.001 -19.521 14.591 1.00 4.91 +ATOM 814 CA SER A 111 46.532 -20.860 14.839 1.00 4.85 +ATOM 815 C SER A 111 47.547 -21.183 13.759 1.00 5.53 +ATOM 816 O SER A 111 47.230 -21.139 12.569 1.00 6.58 +ATOM 817 CB SER A 111 45.404 -21.888 14.823 1.00 5.51 +ATOM 818 OG SER A 111 44.499 -21.652 15.908 1.00 5.90 +ATOM 819 N SER A 112 48.761 -21.524 14.188 1.00 4.88 +ATOM 820 CA SER A 112 49.859 -21.849 13.261 1.00 5.99 +ATOM 821 C SER A 112 50.623 -23.062 13.779 1.00 6.68 +ATOM 822 O SER A 112 50.191 -23.690 14.765 1.00 6.13 +ATOM 823 CB SER A 112 50.784 -20.629 13.107 1.00 6.67 +ATOM 824 OG SER A 112 51.177 -20.470 11.773 1.00 9.32 +ATOM 825 N LEU A 113 51.747 -23.388 13.123 1.00 7.83 +ATOM 826 CA LEU A 113 52.484 -24.595 13.465 1.00 9.42 +ATOM 827 C LEU A 113 53.951 -24.239 13.532 1.00 9.90 +ATOM 828 O LEU A 113 54.452 -23.618 12.597 1.00 10.17 +ATOM 829 CB LEU A 113 52.253 -25.662 12.395 1.00 10.76 +ATOM 830 CG LEU A 113 52.851 -27.050 12.626 1.00 13.56 +ATOM 831 CD1 LEU A 113 52.251 -27.728 13.850 1.00 14.50 +ATOM 832 CD2 LEU A 113 52.588 -27.864 11.397 1.00 18.42 +ATOM 833 N GLN A 114 54.622 -24.625 14.618 1.00 9.30 +ATOM 834 CA GLN A 114 56.050 -24.320 14.795 1.00 10.35 +ATOM 835 C GLN A 114 56.690 -25.396 15.678 1.00 10.32 +ATOM 836 O GLN A 114 56.152 -25.730 16.714 1.00 11.41 +ATOM 837 CB GLN A 114 56.209 -22.958 15.476 1.00 10.88 +ATOM 838 CG GLN A 114 57.673 -22.471 15.649 1.00 13.15 +ATOM 839 CD GLN A 114 57.741 -21.321 16.639 1.00 18.53 +ATOM 840 OE1 GLN A 114 57.154 -20.251 16.417 1.00 22.96 +ATOM 841 NE2 GLN A 114 58.485 -21.520 17.714 1.00 22.74 +ATOM 842 N ASP A 115 57.864 -25.901 15.297 1.00 12.40 +ATOM 843 CA ASP A 115 58.548 -26.910 16.153 1.00 13.47 +ATOM 844 C ASP A 115 57.674 -28.171 16.343 1.00 13.26 +ATOM 845 O ASP A 115 57.727 -28.809 17.404 1.00 15.45 +ATOM 846 CB ASP A 115 58.926 -26.311 17.535 1.00 14.19 +ATOM 847 CG ASP A 115 59.833 -25.096 17.431 1.00 14.76 +ATOM 848 OD1 ASP A 115 60.714 -25.103 16.542 1.00 17.33 +ATOM 849 OD2 ASP A 115 59.653 -24.136 18.242 1.00 17.36 +ATOM 850 N GLY A 116 56.840 -28.475 15.343 1.00 12.90 +ATOM 851 CA GLY A 116 55.887 -29.606 15.379 1.00 11.85 +ATOM 852 C GLY A 116 54.724 -29.447 16.362 1.00 10.69 +ATOM 853 O GLY A 116 54.000 -30.417 16.640 1.00 10.33 +ATOM 854 N CYS A 117 54.568 -28.209 16.842 1.00 9.43 +ATOM 855 CA CYS A 117 53.602 -27.809 17.852 1.00 8.97 +ATOM 856 C CYS A 117 52.588 -26.825 17.251 1.00 8.76 +ATOM 857 O CYS A 117 52.988 -25.922 16.530 1.00 8.18 +ATOM 858 CB CYS A 117 54.377 -27.073 18.944 1.00 9.66 +ATOM 859 SG CYS A 117 53.446 -26.630 20.371 1.00 10.88 +ATOM 860 N PHE A 118 51.303 -26.976 17.570 1.00 7.33 +ATOM 861 CA PHE A 118 50.385 -25.896 17.212 1.00 6.84 +ATOM 862 C PHE A 118 50.667 -24.673 18.094 1.00 6.97 +ATOM 863 O PHE A 118 50.958 -24.802 19.270 1.00 6.70 +ATOM 864 CB PHE A 118 48.938 -26.330 17.443 1.00 7.13 +ATOM 865 CG PHE A 118 48.477 -27.444 16.537 1.00 6.91 +ATOM 866 CD1 PHE A 118 48.450 -27.263 15.151 1.00 7.28 +ATOM 867 CD2 PHE A 118 48.041 -28.660 17.070 1.00 8.66 +ATOM 868 CE1 PHE A 118 48.006 -28.293 14.295 1.00 5.24 +ATOM 869 CE2 PHE A 118 47.590 -29.685 16.220 1.00 7.17 +ATOM 870 CZ PHE A 118 47.558 -29.487 14.829 1.00 6.95 +ATOM 871 N ILE A 119 50.508 -23.479 17.527 1.00 6.42 +ATOM 872 CA ILE A 119 50.738 -22.229 18.244 1.00 6.64 +ATOM 873 C ILE A 119 49.464 -21.397 18.150 1.00 7.06 +ATOM 874 O ILE A 119 49.021 -21.098 17.040 1.00 7.56 +ATOM 875 CB ILE A 119 51.921 -21.440 17.616 1.00 6.28 +ATOM 876 CG1 ILE A 119 53.194 -22.291 17.597 1.00 7.68 +ATOM 877 CG2 ILE A 119 52.127 -20.109 18.337 1.00 8.63 +ATOM 878 CD1 ILE A 119 53.673 -22.686 18.987 1.00 8.15 +ATOM 879 N TYR A 120 48.881 -21.067 19.313 1.00 6.01 +ATOM 880 CA TYR A 120 47.626 -20.323 19.386 1.00 5.27 +ATOM 881 C TYR A 120 47.865 -18.965 20.041 1.00 5.86 +ATOM 882 O TYR A 120 48.436 -18.901 21.128 1.00 5.66 +ATOM 883 CB TYR A 120 46.657 -21.060 20.297 1.00 5.04 +ATOM 884 CG TYR A 120 46.252 -22.455 19.865 1.00 4.30 +ATOM 885 CD1 TYR A 120 46.335 -22.876 18.517 1.00 4.93 +ATOM 886 CD2 TYR A 120 45.698 -23.331 20.792 1.00 6.26 +ATOM 887 CE1 TYR A 120 45.915 -24.169 18.132 1.00 6.02 +ATOM 888 CE2 TYR A 120 45.260 -24.614 20.402 1.00 6.75 +ATOM 889 CZ TYR A 120 45.371 -25.009 19.058 1.00 4.60 +ATOM 890 OH TYR A 120 44.964 -26.274 18.628 1.00 6.29 +ATOM 891 N LYS A 121 47.381 -17.909 19.387 1.00 5.59 +ATOM 892 CA LYS A 121 47.489 -16.538 19.885 1.00 5.54 +ATOM 893 C LYS A 121 46.058 -16.002 19.956 1.00 5.47 +ATOM 894 O LYS A 121 45.363 -16.008 18.945 1.00 6.13 +ATOM 895 CB LYS A 121 48.345 -15.695 18.936 1.00 6.78 +ATOM 896 CG LYS A 121 49.686 -16.376 18.636 1.00 12.10 +ATOM 897 CD LYS A 121 50.132 -16.261 17.156 1.00 15.22 +ATOM 898 CE LYS A 121 50.123 -14.782 16.721 1.00 21.50 +ATOM 899 NZ LYS A 121 50.502 -14.582 15.268 1.00 24.64 +ATOM 900 N VAL A 122 45.618 -15.591 21.143 1.00 4.69 +ATOM 901 CA VAL A 122 44.191 -15.230 21.357 1.00 5.29 +ATOM 902 C VAL A 122 44.084 -13.810 21.932 1.00 4.56 +ATOM 903 O VAL A 122 44.857 -13.449 22.817 1.00 4.74 +ATOM 904 CB VAL A 122 43.497 -16.159 22.358 1.00 5.00 +ATOM 905 CG1 VAL A 122 41.947 -16.046 22.235 1.00 7.21 +ATOM 906 CG2 VAL A 122 43.929 -17.638 22.244 1.00 7.31 +ATOM 907 N LYS A 123 43.182 -12.983 21.386 1.00 4.39 +ATOM 908 CA LYS A 123 42.840 -11.715 22.015 1.00 4.29 +ATOM 909 C LYS A 123 41.338 -11.714 22.303 1.00 4.69 +ATOM 910 O LYS A 123 40.551 -12.227 21.507 1.00 5.20 +ATOM 911 CB LYS A 123 43.245 -10.514 21.156 1.00 4.54 +ATOM 912 CG LYS A 123 42.930 -9.192 21.859 1.00 5.89 +ATOM 913 CD LYS A 123 43.259 -8.077 20.940 1.00 10.97 +ATOM 914 CE LYS A 123 42.162 -7.937 19.929 1.00 12.57 +ATOM 915 NZ LYS A 123 42.247 -6.597 19.286 1.00 15.11 +ATOM 916 N PHE A 124 40.957 -11.150 23.456 1.00 4.40 +ATOM 917 CA PHE A 124 39.600 -11.368 24.020 1.00 4.80 +ATOM 918 C PHE A 124 39.151 -10.057 24.656 1.00 4.11 +ATOM 919 O PHE A 124 39.871 -9.510 25.492 1.00 3.97 +ATOM 920 CB PHE A 124 39.726 -12.490 25.062 1.00 4.93 +ATOM 921 CG PHE A 124 38.472 -12.850 25.809 1.00 5.20 +ATOM 922 CD1 PHE A 124 37.955 -12.028 26.822 1.00 3.71 +ATOM 923 CD2 PHE A 124 37.877 -14.084 25.574 1.00 5.15 +ATOM 924 CE1 PHE A 124 36.784 -12.434 27.554 1.00 6.14 +ATOM 925 CE2 PHE A 124 36.756 -14.528 26.290 1.00 4.62 +ATOM 926 CZ PHE A 124 36.192 -13.684 27.279 1.00 5.73 +ATOM 927 N ILE A 125 37.975 -9.540 24.251 1.00 3.74 +ATOM 928 CA ILE A 125 37.384 -8.379 24.949 1.00 4.50 +ATOM 929 C ILE A 125 35.967 -8.691 25.363 1.00 5.90 +ATOM 930 O ILE A 125 35.110 -8.927 24.508 1.00 6.62 +ATOM 931 CB ILE A 125 37.378 -7.091 24.073 1.00 5.11 +ATOM 932 CG1 ILE A 125 38.794 -6.798 23.551 1.00 4.66 +ATOM 933 CG2 ILE A 125 36.838 -5.887 24.895 1.00 4.22 +ATOM 934 CD1 ILE A 125 39.117 -7.392 22.187 1.00 5.69 +ATOM 935 N GLY A 126 35.715 -8.617 26.674 1.00 5.69 +ATOM 936 CA GLY A 126 34.377 -8.868 27.227 1.00 4.70 +ATOM 937 C GLY A 126 33.887 -7.602 27.904 1.00 4.73 +ATOM 938 O GLY A 126 34.625 -6.985 28.707 1.00 5.09 +ATOM 939 N VAL A 127 32.647 -7.224 27.598 1.00 4.30 +ATOM 940 CA VAL A 127 32.101 -5.964 28.112 1.00 5.48 +ATOM 941 C VAL A 127 30.645 -6.167 28.538 1.00 4.72 +ATOM 942 O VAL A 127 29.987 -7.131 28.133 1.00 5.45 +ATOM 943 CB VAL A 127 32.208 -4.827 27.060 1.00 4.48 +ATOM 944 CG1 VAL A 127 33.656 -4.550 26.688 1.00 4.38 +ATOM 945 CG2 VAL A 127 31.402 -5.147 25.810 1.00 6.79 +ATOM 946 N ASN A 128 30.148 -5.249 29.350 1.00 4.59 +ATOM 947 CA ASN A 128 28.705 -5.161 29.706 1.00 6.17 +ATOM 948 C ASN A 128 28.193 -6.278 30.624 1.00 6.98 +ATOM 949 O ASN A 128 26.994 -6.589 30.639 1.00 7.51 +ATOM 950 CB ASN A 128 27.804 -5.026 28.452 1.00 5.81 +ATOM 951 CG ASN A 128 26.470 -4.395 28.753 1.00 8.94 +ATOM 952 OD1 ASN A 128 26.393 -3.322 29.359 1.00 7.38 +ATOM 953 ND2 ASN A 128 25.397 -5.059 28.320 1.00 11.12 +ATOM 954 N PHE A 129 29.090 -6.902 31.379 1.00 7.00 +ATOM 955 CA PHE A 129 28.646 -7.897 32.364 1.00 7.47 +ATOM 956 C PHE A 129 28.123 -7.182 33.595 1.00 7.58 +ATOM 957 O PHE A 129 28.822 -6.322 34.144 1.00 7.24 +ATOM 958 CB PHE A 129 29.780 -8.827 32.769 1.00 7.45 +ATOM 959 CG PHE A 129 30.179 -9.767 31.679 1.00 5.82 +ATOM 960 CD1 PHE A 129 29.454 -10.938 31.438 1.00 7.26 +ATOM 961 CD2 PHE A 129 31.261 -9.460 30.851 1.00 6.31 +ATOM 962 CE1 PHE A 129 29.820 -11.784 30.418 1.00 5.94 +ATOM 963 CE2 PHE A 129 31.626 -10.313 29.813 1.00 7.81 +ATOM 964 CZ PHE A 129 30.900 -11.490 29.594 1.00 5.44 +ATOM 965 N PRO A 130 26.893 -7.514 34.022 1.00 8.05 +ATOM 966 CA PRO A 130 26.395 -6.899 35.266 1.00 8.57 +ATOM 967 C PRO A 130 27.307 -7.173 36.447 1.00 9.54 +ATOM 968 O PRO A 130 27.810 -8.271 36.585 1.00 8.66 +ATOM 969 CB PRO A 130 25.019 -7.563 35.458 1.00 8.65 +ATOM 970 CG PRO A 130 25.130 -8.923 34.790 1.00 9.19 +ATOM 971 CD PRO A 130 26.107 -8.685 33.640 1.00 7.87 +ATOM 972 N SER A 131 27.512 -6.181 37.317 1.00 10.53 +ATOM 973 CA SER A 131 28.474 -6.355 38.396 1.00 12.04 +ATOM 974 C SER A 131 28.049 -7.448 39.380 1.00 11.81 +ATOM 975 O SER A 131 28.913 -8.078 40.006 1.00 11.55 +ATOM 976 CB SER A 131 28.709 -5.040 39.149 1.00 14.36 +ATOM 977 OG SER A 131 29.378 -4.135 38.301 1.00 17.44 +ATOM 978 N ASP A 132 26.735 -7.640 39.521 1.00 11.82 +ATOM 979 CA ASP A 132 26.154 -8.642 40.434 1.00 12.60 +ATOM 980 C ASP A 132 25.740 -9.919 39.709 1.00 11.31 +ATOM 981 O ASP A 132 25.025 -10.753 40.283 1.00 11.58 +ATOM 982 CB ASP A 132 24.923 -8.069 41.169 1.00 13.63 +ATOM 983 CG ASP A 132 24.687 -8.711 42.537 1.00 19.15 +ATOM 984 OD1 ASP A 132 25.556 -8.557 43.438 1.00 24.16 +ATOM 985 OD2 ASP A 132 23.631 -9.355 42.758 1.00 21.97 +ATOM 986 N GLY A 133 26.187 -10.081 38.457 1.00 8.80 +ATOM 987 CA GLY A 133 25.811 -11.257 37.681 1.00 8.31 +ATOM 988 C GLY A 133 26.718 -12.462 37.937 1.00 7.83 +ATOM 989 O GLY A 133 27.716 -12.370 38.657 1.00 7.36 +ATOM 990 N PRO A 134 26.371 -13.615 37.354 1.00 7.92 +ATOM 991 CA PRO A 134 27.132 -14.857 37.630 1.00 7.05 +ATOM 992 C PRO A 134 28.583 -14.820 37.140 1.00 6.23 +ATOM 993 O PRO A 134 29.429 -15.507 37.705 1.00 6.87 +ATOM 994 CB PRO A 134 26.343 -15.956 36.915 1.00 7.97 +ATOM 995 CG PRO A 134 25.408 -15.200 35.948 1.00 9.63 +ATOM 996 CD PRO A 134 25.197 -13.818 36.480 1.00 7.05 +ATOM 997 N VAL A 135 28.877 -14.021 36.110 1.00 5.69 +ATOM 998 CA VAL A 135 30.273 -13.929 35.658 1.00 5.99 +ATOM 999 C VAL A 135 31.128 -13.141 36.647 1.00 6.44 +ATOM 1000 O VAL A 135 32.176 -13.621 37.110 1.00 6.42 +ATOM 1001 CB VAL A 135 30.369 -13.364 34.225 1.00 5.37 +ATOM 1002 CG1 VAL A 135 31.836 -13.035 33.824 1.00 5.12 +ATOM 1003 CG2 VAL A 135 29.740 -14.411 33.273 1.00 6.30 +ATOM 1004 N MET A 136 30.704 -11.926 36.969 1.00 6.28 +ATOM 1005 CA MET A 136 31.505 -11.094 37.881 1.00 7.59 +ATOM 1006 C MET A 136 31.495 -11.602 39.315 1.00 8.31 +ATOM 1007 O MET A 136 32.402 -11.274 40.088 1.00 9.19 +ATOM 1008 CB MET A 136 31.065 -9.625 37.801 1.00 8.39 +ATOM 1009 CG MET A 136 31.243 -9.016 36.417 1.00 8.24 +ATOM 1010 SD MET A 136 32.860 -9.278 35.598 1.00 10.78 +ATOM 1011 CE MET A 136 34.002 -8.402 36.642 1.00 11.08 +ATOM 1012 N GLN A 137 30.457 -12.369 39.676 1.00 8.02 +ATOM 1013 CA GLN A 137 30.356 -12.920 41.044 1.00 9.31 +ATOM 1014 C GLN A 137 30.782 -14.386 41.141 1.00 8.83 +ATOM 1015 O GLN A 137 30.667 -15.009 42.210 1.00 9.43 +ATOM 1016 CB GLN A 137 28.933 -12.733 41.587 1.00 9.79 +ATOM 1017 CG GLN A 137 28.493 -11.272 41.632 1.00 12.38 +ATOM 1018 CD GLN A 137 29.268 -10.473 42.663 1.00 18.27 +ATOM 1019 OE1 GLN A 137 29.539 -10.970 43.760 1.00 21.27 +ATOM 1020 NE2 GLN A 137 29.653 -9.241 42.310 1.00 19.13 +ATOM 1021 N LYS A 138 31.287 -14.932 40.033 1.00 8.45 +ATOM 1022 CA LYS A 138 31.854 -16.281 40.027 1.00 8.02 +ATOM 1023 C LYS A 138 30.847 -17.304 40.542 1.00 7.91 +ATOM 1024 O LYS A 138 31.122 -18.069 41.508 1.00 9.60 +ATOM 1025 CB LYS A 138 33.159 -16.311 40.840 1.00 8.73 +ATOM 1026 CG LYS A 138 34.305 -15.557 40.193 1.00 10.34 +ATOM 1027 CD LYS A 138 35.527 -15.619 41.087 1.00 10.29 +ATOM 1028 CE LYS A 138 36.495 -14.511 40.743 1.00 17.32 +ATOM 1029 NZ LYS A 138 37.591 -14.335 41.779 1.00 21.75 +ATOM 1030 N LYS A 139 29.658 -17.284 39.942 1.00 8.00 +ATOM 1031 CA LYS A 139 28.595 -18.237 40.331 1.00 8.36 +ATOM 1032 C LYS A 139 28.427 -19.440 39.410 1.00 8.30 +ATOM 1033 O LYS A 139 27.450 -20.153 39.528 1.00 7.65 +ATOM 1034 CB LYS A 139 27.243 -17.514 40.463 1.00 10.02 +ATOM 1035 CG LYS A 139 27.263 -16.287 41.374 1.00 12.73 +ATOM 1036 CD LYS A 139 26.031 -15.424 41.159 1.00 20.82 +ATOM 1037 CE LYS A 139 24.745 -16.183 41.476 1.00 23.27 +ATOM 1038 NZ LYS A 139 24.719 -16.458 42.936 1.00 27.28 +ATOM 1039 N THR A 140 29.362 -19.649 38.493 1.00 8.00 +ATOM 1040 CA THR A 140 29.203 -20.722 37.493 1.00 8.84 +ATOM 1041 C THR A 140 29.981 -21.970 37.889 1.00 9.41 +ATOM 1042 O THR A 140 30.978 -21.865 38.623 1.00 9.58 +ATOM 1043 CB THR A 140 29.617 -20.207 36.094 1.00 9.13 +ATOM 1044 OG1 THR A 140 31.022 -19.879 36.076 1.00 9.42 +ATOM 1045 CG2 THR A 140 28.759 -18.938 35.737 1.00 9.94 +ATOM 1046 N MET A 141 29.580 -23.130 37.374 1.00 8.67 +ATOM 1047 CA MET A 141 30.312 -24.354 37.666 1.00 10.85 +ATOM 1048 C MET A 141 30.359 -25.254 36.439 1.00 9.67 +ATOM 1049 O MET A 141 29.995 -26.434 36.479 1.00 11.13 +ATOM 1050 CB MET A 141 29.793 -25.075 38.917 1.00 12.48 +ATOM 1051 CG MET A 141 28.345 -25.386 38.914 1.00 16.56 +ATOM 1052 SD MET A 141 27.983 -26.340 40.410 1.00 25.14 +ATOM 1053 CE MET A 141 26.338 -26.938 40.018 1.00 25.12 +ATOM 1054 N GLY A 142 30.806 -24.657 35.343 1.00 7.86 +ATOM 1055 CA GLY A 142 31.137 -25.410 34.153 1.00 6.72 +ATOM 1056 C GLY A 142 30.058 -25.368 33.093 1.00 6.44 +ATOM 1057 O GLY A 142 28.888 -25.054 33.368 1.00 6.80 +ATOM 1058 N TRP A 143 30.451 -25.723 31.878 1.00 5.55 +ATOM 1059 CA TRP A 143 29.514 -25.768 30.756 1.00 5.38 +ATOM 1060 C TRP A 143 28.773 -27.107 30.688 1.00 5.64 +ATOM 1061 O TRP A 143 29.333 -28.158 31.001 1.00 5.62 +ATOM 1062 CB TRP A 143 30.283 -25.645 29.433 1.00 5.63 +ATOM 1063 CG TRP A 143 30.999 -24.307 29.285 1.00 4.31 +ATOM 1064 CD1 TRP A 143 32.316 -24.044 29.580 1.00 5.18 +ATOM 1065 CD2 TRP A 143 30.422 -23.062 28.840 1.00 4.84 +ATOM 1066 NE1 TRP A 143 32.590 -22.718 29.318 1.00 5.52 +ATOM 1067 CE2 TRP A 143 31.459 -22.089 28.876 1.00 5.19 +ATOM 1068 CE3 TRP A 143 29.133 -22.676 28.415 1.00 4.11 +ATOM 1069 CZ2 TRP A 143 31.247 -20.743 28.488 1.00 5.94 +ATOM 1070 CZ3 TRP A 143 28.918 -21.326 28.043 1.00 4.84 +ATOM 1071 CH2 TRP A 143 29.972 -20.391 28.074 1.00 4.55 +ATOM 1072 N GLU A 144 27.543 -27.078 30.180 1.00 4.86 +ATOM 1073 CA GLU A 144 26.923 -28.304 29.671 1.00 5.57 +ATOM 1074 C GLU A 144 27.657 -28.748 28.384 1.00 5.18 +ATOM 1075 O GLU A 144 28.258 -27.927 27.707 1.00 4.78 +ATOM 1076 CB GLU A 144 25.467 -28.026 29.304 1.00 4.99 +ATOM 1077 CG GLU A 144 24.568 -27.676 30.489 1.00 7.20 +ATOM 1078 CD GLU A 144 24.222 -28.885 31.351 1.00 9.02 +ATOM 1079 OE1 GLU A 144 24.610 -30.013 30.992 1.00 10.96 +ATOM 1080 OE2 GLU A 144 23.514 -28.696 32.365 1.00 8.43 +ATOM 1081 N PRO A 145 27.584 -30.048 28.046 1.00 4.89 +ATOM 1082 CA PRO A 145 28.051 -30.445 26.710 1.00 3.58 +ATOM 1083 C PRO A 145 27.178 -29.734 25.670 1.00 5.25 +ATOM 1084 O PRO A 145 26.037 -29.384 25.978 1.00 5.45 +ATOM 1085 CB PRO A 145 27.796 -31.966 26.695 1.00 5.39 +ATOM 1086 CG PRO A 145 26.700 -32.158 27.762 1.00 8.66 +ATOM 1087 CD PRO A 145 26.973 -31.032 28.732 1.00 6.32 +ATOM 1088 N SER A 146 27.691 -29.559 24.459 1.00 4.66 +ATOM 1089 CA SER A 146 27.000 -28.691 23.486 1.00 4.32 +ATOM 1090 C SER A 146 27.035 -29.263 22.075 1.00 4.80 +ATOM 1091 O SER A 146 27.790 -30.183 21.779 1.00 4.24 +ATOM 1092 CB SER A 146 27.705 -27.331 23.472 1.00 5.42 +ATOM 1093 OG SER A 146 28.204 -27.013 24.747 1.00 6.32 +ATOM 1094 N THR A 147 26.224 -28.675 21.211 1.00 4.35 +ATOM 1095 CA THR A 147 26.158 -29.126 19.833 1.00 4.52 +ATOM 1096 C THR A 147 26.145 -27.879 18.935 1.00 4.93 +ATOM 1097 O THR A 147 25.192 -27.070 18.982 1.00 4.82 +ATOM 1098 CB THR A 147 24.935 -30.047 19.620 1.00 4.91 +ATOM 1099 OG1 THR A 147 25.101 -31.236 20.414 1.00 5.98 +ATOM 1100 CG2 THR A 147 24.781 -30.475 18.120 1.00 6.52 +ATOM 1101 N GLU A 148 27.218 -27.738 18.143 1.00 4.51 +ATOM 1102 CA GLU A 148 27.381 -26.612 17.210 1.00 4.47 +ATOM 1103 C GLU A 148 26.794 -26.952 15.849 1.00 4.24 +ATOM 1104 O GLU A 148 26.959 -28.102 15.353 1.00 5.20 +ATOM 1105 CB GLU A 148 28.871 -26.321 17.078 1.00 4.88 +ATOM 1106 CG GLU A 148 29.204 -25.168 16.149 1.00 4.89 +ATOM 1107 CD GLU A 148 30.694 -25.089 15.877 1.00 8.69 +ATOM 1108 OE1 GLU A 148 31.416 -26.115 16.020 1.00 9.82 +ATOM 1109 OE2 GLU A 148 31.117 -23.978 15.512 1.00 10.32 +ATOM 1110 N ARG A 149 26.099 -25.971 15.259 1.00 4.02 +ATOM 1111 CA ARG A 149 25.558 -26.119 13.912 1.00 4.46 +ATOM 1112 C ARG A 149 26.454 -25.346 12.963 1.00 4.53 +ATOM 1113 O ARG A 149 26.537 -24.115 13.090 1.00 3.87 +ATOM 1114 CB ARG A 149 24.138 -25.538 13.902 1.00 3.62 +ATOM 1115 CG ARG A 149 23.382 -25.650 12.543 1.00 5.37 +ATOM 1116 CD ARG A 149 23.752 -24.531 11.538 1.00 4.97 +ATOM 1117 NE ARG A 149 23.565 -23.153 12.040 1.00 5.09 +ATOM 1118 CZ ARG A 149 22.459 -22.419 11.879 1.00 5.18 +ATOM 1119 NH1 ARG A 149 21.389 -22.902 11.239 1.00 4.17 +ATOM 1120 NH2 ARG A 149 22.428 -21.163 12.342 1.00 4.38 +ATOM 1121 N LEU A 150 27.094 -26.052 12.004 1.00 4.73 +ATOM 1122 CA LEU A 150 28.033 -25.410 11.074 1.00 3.80 +ATOM 1123 C LEU A 150 27.578 -25.451 9.639 1.00 4.00 +ATOM 1124 O LEU A 150 26.852 -26.354 9.262 1.00 4.96 +ATOM 1125 CB LEU A 150 29.405 -26.081 11.113 1.00 4.92 +ATOM 1126 CG LEU A 150 30.142 -26.118 12.468 1.00 3.52 +ATOM 1127 CD1 LEU A 150 29.828 -27.382 13.215 1.00 4.78 +ATOM 1128 CD2 LEU A 150 31.648 -25.924 12.302 1.00 7.49 +ATOM 1129 N TYR A 151 28.086 -24.505 8.850 1.00 4.11 +ATOM 1130 CA TYR A 151 27.749 -24.421 7.413 1.00 5.11 +ATOM 1131 C TYR A 151 28.793 -23.526 6.742 1.00 4.84 +ATOM 1132 O TYR A 151 29.428 -22.718 7.388 1.00 4.38 +ATOM 1133 CB TYR A 151 26.341 -23.787 7.202 1.00 4.92 +ATOM 1134 CG TYR A 151 26.266 -22.430 7.857 1.00 5.24 +ATOM 1135 CD1 TYR A 151 25.980 -22.318 9.239 1.00 3.79 +ATOM 1136 CD2 TYR A 151 26.595 -21.260 7.150 1.00 3.78 +ATOM 1137 CE1 TYR A 151 26.017 -21.099 9.866 1.00 4.43 +ATOM 1138 CE2 TYR A 151 26.617 -20.032 7.767 1.00 5.58 +ATOM 1139 CZ TYR A 151 26.313 -19.950 9.143 1.00 5.63 +ATOM 1140 OH TYR A 151 26.353 -18.750 9.809 1.00 7.27 +ATOM 1141 N PRO A 152 28.981 -23.699 5.442 1.00 5.41 +ATOM 1142 CA PRO A 152 29.879 -22.804 4.705 1.00 6.00 +ATOM 1143 C PRO A 152 29.185 -21.505 4.314 1.00 6.02 +ATOM 1144 O PRO A 152 27.987 -21.503 3.998 1.00 7.25 +ATOM 1145 CB PRO A 152 30.198 -23.633 3.440 1.00 6.20 +ATOM 1146 CG PRO A 152 29.082 -24.647 3.390 1.00 5.33 +ATOM 1147 CD PRO A 152 28.853 -25.064 4.825 1.00 6.00 +ATOM 1148 N ARG A 153 29.946 -20.419 4.313 1.00 6.23 +ATOM 1149 CA ARG A 153 29.415 -19.130 3.878 1.00 7.52 +ATOM 1150 C ARG A 153 30.566 -18.183 3.586 1.00 8.95 +ATOM 1151 O ARG A 153 31.525 -18.116 4.344 1.00 9.04 +ATOM 1152 CB ARG A 153 28.501 -18.524 4.938 1.00 8.67 +ATOM 1153 CG ARG A 153 27.328 -17.797 4.294 1.00 9.85 +ATOM 1154 CD ARG A 153 26.103 -18.580 4.375 1.00 10.03 +ATOM 1155 NE ARG A 153 24.931 -17.925 3.763 1.00 10.12 +ATOM 1156 CZ ARG A 153 23.724 -18.489 3.787 1.00 9.72 +ATOM 1157 NH1 ARG A 153 23.543 -19.655 4.414 1.00 9.67 +ATOM 1158 NH2 ARG A 153 22.692 -17.877 3.198 1.00 7.91 +ATOM 1159 N ASP A 154 30.471 -17.437 2.486 1.00 11.03 +ATOM 1160 CA ASP A 154 31.455 -16.362 2.236 1.00 12.48 +ATOM 1161 C ASP A 154 32.874 -16.996 2.091 1.00 11.74 +ATOM 1162 O ASP A 154 33.890 -16.340 2.404 1.00 12.52 +ATOM 1163 CB ASP A 154 31.392 -15.339 3.421 1.00 12.49 +ATOM 1164 CG ASP A 154 30.126 -14.479 3.437 1.00 18.15 +ATOM 1165 OD1 ASP A 154 29.386 -14.448 2.411 1.00 20.07 +ATOM 1166 OD2 ASP A 154 29.861 -13.855 4.514 1.00 20.52 +ATOM 1167 N GLY A 155 32.956 -18.270 1.653 1.00 10.26 +ATOM 1168 CA GLY A 155 34.266 -18.933 1.473 1.00 9.91 +ATOM 1169 C GLY A 155 34.961 -19.294 2.769 1.00 8.57 +ATOM 1170 O GLY A 155 36.142 -19.664 2.768 1.00 8.74 +ATOM 1171 N VAL A 156 34.220 -19.222 3.874 1.00 7.38 +ATOM 1172 CA VAL A 156 34.740 -19.640 5.183 1.00 7.54 +ATOM 1173 C VAL A 156 33.727 -20.567 5.880 1.00 5.56 +ATOM 1174 O VAL A 156 32.649 -20.844 5.319 1.00 5.44 +ATOM 1175 CB VAL A 156 35.114 -18.420 6.088 1.00 7.33 +ATOM 1176 CG1 VAL A 156 36.222 -17.568 5.434 1.00 9.92 +ATOM 1177 CG2 VAL A 156 33.890 -17.550 6.360 1.00 8.10 +ATOM 1178 N LEU A 157 34.076 -21.061 7.075 1.00 5.18 +ATOM 1179 CA LEU A 157 33.230 -22.028 7.778 1.00 4.90 +ATOM 1180 C LEU A 157 32.646 -21.277 8.989 1.00 4.53 +ATOM 1181 O LEU A 157 33.374 -20.590 9.678 1.00 5.16 +ATOM 1182 CB LEU A 157 34.037 -23.259 8.256 1.00 5.30 +ATOM 1183 CG LEU A 157 33.258 -24.344 9.028 1.00 5.93 +ATOM 1184 CD1 LEU A 157 32.135 -24.950 8.187 1.00 5.91 +ATOM 1185 CD2 LEU A 157 34.178 -25.426 9.528 1.00 8.19 +ATOM 1186 N LYS A 158 31.343 -21.390 9.202 1.00 4.55 +ATOM 1187 CA LYS A 158 30.719 -20.693 10.335 1.00 4.58 +ATOM 1188 C LYS A 158 29.973 -21.659 11.223 1.00 5.23 +ATOM 1189 O LYS A 158 29.506 -22.701 10.766 1.00 5.61 +ATOM 1190 CB LYS A 158 29.783 -19.582 9.841 1.00 5.73 +ATOM 1191 CG LYS A 158 30.576 -18.492 9.066 1.00 6.15 +ATOM 1192 CD LYS A 158 29.806 -17.198 8.837 1.00 9.08 +ATOM 1193 CE LYS A 158 29.392 -16.597 10.166 1.00 10.93 +ATOM 1194 NZ LYS A 158 27.931 -16.228 10.136 1.00 12.23 +ATOM 1195 N GLY A 159 29.804 -21.308 12.492 1.00 4.76 +ATOM 1196 CA GLY A 159 29.022 -22.198 13.345 1.00 4.43 +ATOM 1197 C GLY A 159 28.374 -21.456 14.491 1.00 4.84 +ATOM 1198 O GLY A 159 28.880 -20.403 14.939 1.00 6.30 +ATOM 1199 N GLU A 160 27.241 -21.960 14.948 1.00 4.72 +ATOM 1200 CA GLU A 160 26.596 -21.341 16.117 1.00 4.61 +ATOM 1201 C GLU A 160 26.201 -22.383 17.117 1.00 4.18 +ATOM 1202 O GLU A 160 25.905 -23.550 16.757 1.00 4.69 +ATOM 1203 CB GLU A 160 25.332 -20.534 15.758 1.00 6.15 +ATOM 1204 CG GLU A 160 25.567 -19.462 14.713 1.00 6.75 +ATOM 1205 CD GLU A 160 25.664 -20.038 13.312 1.00 10.01 +ATOM 1206 OE1 GLU A 160 24.897 -20.988 13.009 1.00 13.78 +ATOM 1207 OE2 GLU A 160 26.520 -19.583 12.537 1.00 12.36 +ATOM 1208 N ILE A 161 26.094 -21.951 18.369 1.00 3.35 +ATOM 1209 CA ILE A 161 25.838 -22.902 19.460 1.00 2.86 +ATOM 1210 C ILE A 161 24.971 -22.219 20.509 1.00 2.83 +ATOM 1211 O ILE A 161 25.219 -21.059 20.847 1.00 4.10 +ATOM 1212 CB ILE A 161 27.152 -23.365 20.189 1.00 2.09 +ATOM 1213 CG1 ILE A 161 28.335 -23.466 19.223 1.00 2.75 +ATOM 1214 CG2 ILE A 161 26.903 -24.732 20.821 1.00 3.27 +ATOM 1215 CD1 ILE A 161 29.653 -23.876 19.882 1.00 4.48 +ATOM 1216 N HIS A 162 23.969 -22.935 21.006 1.00 2.69 +ATOM 1217 CA HIS A 162 23.266 -22.519 22.239 1.00 2.01 +ATOM 1218 C HIS A 162 23.908 -23.229 23.408 1.00 2.98 +ATOM 1219 O HIS A 162 23.695 -24.430 23.601 1.00 3.75 +ATOM 1220 CB HIS A 162 21.757 -22.833 22.142 1.00 3.72 +ATOM 1221 CG HIS A 162 20.961 -22.237 23.268 1.00 3.80 +ATOM 1222 ND1 HIS A 162 20.234 -23.015 24.143 1.00 5.62 +ATOM 1223 CD2 HIS A 162 20.735 -20.952 23.630 1.00 6.41 +ATOM 1224 CE1 HIS A 162 19.638 -22.241 25.031 1.00 4.17 +ATOM 1225 NE2 HIS A 162 19.903 -20.983 24.732 1.00 5.85 +ATOM 1226 N LYS A 163 24.751 -22.483 24.133 1.00 2.86 +ATOM 1227 CA LYS A 163 25.495 -23.065 25.274 1.00 3.04 +ATOM 1228 C LYS A 163 24.892 -22.644 26.617 1.00 3.31 +ATOM 1229 O LYS A 163 24.036 -21.754 26.689 1.00 3.61 +ATOM 1230 CB LYS A 163 26.985 -22.732 25.184 1.00 4.08 +ATOM 1231 CG LYS A 163 27.622 -23.460 24.001 1.00 3.41 +ATOM 1232 CD LYS A 163 29.114 -23.191 23.806 1.00 5.51 +ATOM 1233 CE LYS A 163 30.038 -23.975 24.724 1.00 6.42 +ATOM 1234 NZ LYS A 163 30.257 -25.380 24.276 1.00 5.42 +ATOM 1235 N ALA A 164 25.333 -23.304 27.685 1.00 3.61 +ATOM 1236 CA ALA A 164 24.792 -22.961 29.008 1.00 4.00 +ATOM 1237 C ALA A 164 25.839 -23.257 30.044 1.00 4.05 +ATOM 1238 O ALA A 164 26.474 -24.325 29.999 1.00 4.34 +ATOM 1239 CB ALA A 164 23.558 -23.782 29.300 1.00 4.84 +ATOM 1240 N LEU A 165 25.991 -22.305 30.962 1.00 4.78 +ATOM 1241 CA LEU A 165 26.809 -22.476 32.165 1.00 5.37 +ATOM 1242 C LEU A 165 25.910 -22.947 33.306 1.00 6.34 +ATOM 1243 O LEU A 165 24.806 -22.410 33.489 1.00 7.32 +ATOM 1244 CB LEU A 165 27.472 -21.154 32.506 1.00 5.64 +ATOM 1245 CG LEU A 165 28.711 -20.875 31.656 1.00 5.17 +ATOM 1246 CD1 LEU A 165 29.139 -19.419 31.852 1.00 10.23 +ATOM 1247 CD2 LEU A 165 29.840 -21.815 31.980 1.00 8.47 +ATOM 1248 N LYS A 166 26.341 -23.979 34.036 1.00 6.94 +ATOM 1249 CA LYS A 166 25.608 -24.437 35.217 1.00 6.96 +ATOM 1250 C LYS A 166 25.872 -23.459 36.339 1.00 7.72 +ATOM 1251 O LYS A 166 27.007 -23.027 36.531 1.00 9.33 +ATOM 1252 CB LYS A 166 26.027 -25.856 35.604 1.00 8.06 +ATOM 1253 CG LYS A 166 25.142 -26.415 36.730 1.00 8.18 +ATOM 1254 CD LYS A 166 25.285 -27.909 36.855 1.00 13.02 +ATOM 1255 CE LYS A 166 24.126 -28.502 37.640 1.00 15.46 +ATOM 1256 NZ LYS A 166 24.197 -30.008 37.637 1.00 17.62 +ATOM 1257 N LEU A 167 24.822 -23.118 37.078 1.00 7.75 +ATOM 1258 CA LEU A 167 24.943 -22.192 38.213 1.00 9.47 +ATOM 1259 C LEU A 167 25.163 -22.985 39.492 1.00 11.41 +ATOM 1260 O LEU A 167 24.557 -24.048 39.672 1.00 11.81 +ATOM 1261 CB LEU A 167 23.673 -21.321 38.290 1.00 10.07 +ATOM 1262 CG LEU A 167 23.648 -20.264 37.176 1.00 9.47 +ATOM 1263 CD1 LEU A 167 22.310 -19.520 37.134 1.00 10.84 +ATOM 1264 CD2 LEU A 167 24.807 -19.273 37.279 1.00 12.69 +ATOM 1265 N LYS A 168 26.033 -22.478 40.365 1.00 13.60 +ATOM 1266 CA LYS A 168 26.377 -23.202 41.592 1.00 16.38 +ATOM 1267 C LYS A 168 25.151 -23.620 42.413 1.00 17.51 +ATOM 1268 O LYS A 168 25.089 -24.756 42.937 1.00 18.95 +ATOM 1269 CB LYS A 168 27.335 -22.376 42.431 1.00 16.13 +ATOM 1270 CG LYS A 168 28.756 -22.371 41.928 1.00 16.26 +ATOM 1271 CD LYS A 168 29.586 -21.424 42.826 1.00 19.90 +ATOM 1272 CE LYS A 168 31.081 -21.577 42.592 1.00 22.37 +ATOM 1273 NZ LYS A 168 31.493 -20.929 41.323 1.00 23.20 +ATOM 1274 N ASP A 169 24.174 -22.736 42.516 1.00 19.09 +ATOM 1275 CA ASP A 169 22.982 -23.042 43.308 1.00 20.19 +ATOM 1276 C ASP A 169 21.812 -23.513 42.444 1.00 19.83 +ATOM 1277 O ASP A 169 20.640 -23.404 42.844 1.00 20.76 +ATOM 1278 CB ASP A 169 22.600 -21.840 44.168 1.00 21.74 +ATOM 1279 CG ASP A 169 23.800 -21.257 44.927 1.00 24.02 +ATOM 1280 OD1 ASP A 169 24.496 -22.007 45.676 1.00 28.29 +ATOM 1281 OD2 ASP A 169 24.037 -20.040 44.771 1.00 28.06 +ATOM 1282 N GLY A 170 22.134 -24.034 41.258 1.00 17.53 +ATOM 1283 CA GLY A 170 21.155 -24.619 40.372 1.00 16.16 +ATOM 1284 C GLY A 170 20.664 -23.668 39.302 1.00 14.86 +ATOM 1285 O GLY A 170 20.708 -22.448 39.470 1.00 15.90 +ATOM 1286 N GLY A 171 20.194 -24.238 38.204 1.00 13.03 +ATOM 1287 CA GLY A 171 19.735 -23.445 37.057 1.00 10.08 +ATOM 1288 C GLY A 171 20.857 -23.248 36.060 1.00 9.36 +ATOM 1289 O GLY A 171 21.964 -23.796 36.241 1.00 9.57 +ATOM 1290 N HIS A 172 20.551 -22.508 34.993 1.00 6.90 +ATOM 1291 CA HIS A 172 21.504 -22.311 33.888 1.00 6.09 +ATOM 1292 C HIS A 172 21.633 -20.829 33.558 1.00 6.66 +ATOM 1293 O HIS A 172 20.689 -20.038 33.754 1.00 6.18 +ATOM 1294 CB HIS A 172 21.027 -23.095 32.651 1.00 6.62 +ATOM 1295 CG HIS A 172 21.245 -24.576 32.750 1.00 5.74 +ATOM 1296 ND1 HIS A 172 20.257 -25.454 33.158 1.00 7.62 +ATOM 1297 CD2 HIS A 172 22.333 -25.336 32.472 1.00 6.81 +ATOM 1298 CE1 HIS A 172 20.732 -26.686 33.146 1.00 8.33 +ATOM 1299 NE2 HIS A 172 21.985 -26.647 32.722 1.00 8.73 +ATOM 1300 N TYR A 173 22.799 -20.477 33.029 1.00 5.38 +ATOM 1301 CA TYR A 173 23.050 -19.120 32.558 1.00 4.51 +ATOM 1302 C TYR A 173 23.414 -19.303 31.083 1.00 5.14 +ATOM 1303 O TYR A 173 24.422 -19.951 30.751 1.00 4.80 +ATOM 1304 CB TYR A 173 24.204 -18.542 33.371 1.00 5.86 +ATOM 1305 CG TYR A 173 24.759 -17.224 32.906 1.00 5.57 +ATOM 1306 CD1 TYR A 173 23.937 -16.101 32.724 1.00 6.26 +ATOM 1307 CD2 TYR A 173 26.113 -17.091 32.653 1.00 6.58 +ATOM 1308 CE1 TYR A 173 24.482 -14.849 32.300 1.00 8.12 +ATOM 1309 CE2 TYR A 173 26.657 -15.878 32.248 1.00 6.41 +ATOM 1310 CZ TYR A 173 25.858 -14.763 32.082 1.00 5.92 +ATOM 1311 OH TYR A 173 26.437 -13.582 31.674 1.00 7.23 +ATOM 1312 N LEU A 174 22.568 -18.747 30.205 1.00 4.69 +ATOM 1313 CA LEU A 174 22.619 -19.039 28.764 1.00 4.65 +ATOM 1314 C LEU A 174 23.514 -18.120 27.976 1.00 4.81 +ATOM 1315 O LEU A 174 23.538 -16.912 28.220 1.00 4.53 +ATOM 1316 CB LEU A 174 21.184 -19.033 28.179 1.00 4.79 +ATOM 1317 CG LEU A 174 20.457 -20.348 28.465 1.00 5.78 +ATOM 1318 CD1 LEU A 174 19.067 -20.222 27.831 1.00 7.36 +ATOM 1319 CD2 LEU A 174 21.172 -21.641 27.990 1.00 3.23 +ATOM 1320 N VAL A 175 24.222 -18.709 27.008 1.00 5.09 +ATOM 1321 CA VAL A 175 25.191 -17.954 26.203 1.00 6.34 +ATOM 1322 C VAL A 175 25.063 -18.476 24.772 1.00 6.30 +ATOM 1323 O VAL A 175 25.067 -19.707 24.573 1.00 6.53 +ATOM 1324 CB VAL A 175 26.651 -18.231 26.642 1.00 7.46 +ATOM 1325 CG1 VAL A 175 27.592 -17.211 25.962 1.00 8.07 +ATOM 1326 CG2 VAL A 175 26.812 -18.247 28.172 1.00 9.92 +ATOM 1327 N GLU A 176 24.913 -17.580 23.803 1.00 4.35 +ATOM 1328 CA GLU A 176 24.911 -17.975 22.366 1.00 4.69 +ATOM 1329 C GLU A 176 26.312 -17.733 21.772 1.00 4.28 +ATOM 1330 O GLU A 176 26.865 -16.615 21.920 1.00 5.23 +ATOM 1331 CB GLU A 176 23.876 -17.179 21.561 1.00 4.18 +ATOM 1332 CG GLU A 176 23.980 -17.460 20.049 1.00 7.03 +ATOM 1333 CD GLU A 176 23.399 -16.336 19.174 1.00 13.31 +ATOM 1334 OE1 GLU A 176 23.443 -15.108 19.547 1.00 13.35 +ATOM 1335 OE2 GLU A 176 22.929 -16.686 18.071 1.00 12.80 +ATOM 1336 N PHE A 177 26.894 -18.745 21.113 1.00 3.89 +ATOM 1337 CA PHE A 177 28.185 -18.573 20.457 1.00 4.08 +ATOM 1338 C PHE A 177 27.952 -18.450 18.945 1.00 4.52 +ATOM 1339 O PHE A 177 27.144 -19.210 18.362 1.00 4.85 +ATOM 1340 CB PHE A 177 29.044 -19.840 20.637 1.00 5.24 +ATOM 1341 CG PHE A 177 29.775 -19.958 21.960 1.00 4.93 +ATOM 1342 CD1 PHE A 177 29.213 -19.573 23.169 1.00 7.05 +ATOM 1343 CD2 PHE A 177 31.031 -20.527 21.955 1.00 6.44 +ATOM 1344 CE1 PHE A 177 29.924 -19.727 24.368 1.00 6.92 +ATOM 1345 CE2 PHE A 177 31.735 -20.696 23.139 1.00 7.04 +ATOM 1346 CZ PHE A 177 31.185 -20.272 24.348 1.00 5.87 +ATOM 1347 N LYS A 178 28.665 -17.517 18.324 1.00 3.60 +ATOM 1348 CA LYS A 178 28.771 -17.468 16.849 1.00 3.82 +ATOM 1349 C LYS A 178 30.229 -17.448 16.521 1.00 5.24 +ATOM 1350 O LYS A 178 30.940 -16.585 17.009 1.00 5.58 +ATOM 1351 CB LYS A 178 28.067 -16.240 16.244 1.00 4.95 +ATOM 1352 CG LYS A 178 26.574 -16.248 16.541 1.00 7.87 +ATOM 1353 CD LYS A 178 25.884 -15.135 15.816 1.00 14.76 +ATOM 1354 CE LYS A 178 24.726 -14.635 16.668 1.00 18.71 +ATOM 1355 NZ LYS A 178 23.397 -14.855 16.044 1.00 23.34 +ATOM 1356 N SER A 179 30.677 -18.424 15.722 1.00 4.12 +ATOM 1357 CA SER A 179 32.112 -18.555 15.401 1.00 4.54 +ATOM 1358 C SER A 179 32.338 -18.528 13.898 1.00 5.80 +ATOM 1359 O SER A 179 31.445 -18.875 13.116 1.00 6.08 +ATOM 1360 CB SER A 179 32.688 -19.855 15.976 1.00 5.61 +ATOM 1361 OG SER A 179 32.546 -19.910 17.395 1.00 6.43 +ATOM 1362 N ILE A 180 33.512 -18.059 13.525 1.00 4.50 +ATOM 1363 CA ILE A 180 33.918 -18.004 12.117 1.00 4.64 +ATOM 1364 C ILE A 180 35.318 -18.594 12.065 1.00 4.94 +ATOM 1365 O ILE A 180 36.204 -18.169 12.813 1.00 5.53 +ATOM 1366 CB ILE A 180 33.951 -16.575 11.556 1.00 6.15 +ATOM 1367 CG1 ILE A 180 32.649 -15.785 11.844 1.00 4.93 +ATOM 1368 CG2 ILE A 180 34.158 -16.672 10.038 1.00 5.32 +ATOM 1369 CD1 ILE A 180 32.701 -14.948 13.187 1.00 7.24 +ATOM 1370 N TYR A 181 35.526 -19.560 11.174 1.00 4.33 +ATOM 1371 CA TYR A 181 36.831 -20.256 11.076 1.00 4.54 +ATOM 1372 C TYR A 181 37.348 -19.933 9.673 1.00 4.57 +ATOM 1373 O TYR A 181 36.650 -20.172 8.678 1.00 4.91 +ATOM 1374 CB TYR A 181 36.621 -21.764 11.254 1.00 4.70 +ATOM 1375 CG TYR A 181 35.812 -22.126 12.483 1.00 6.52 +ATOM 1376 CD1 TYR A 181 36.409 -22.204 13.753 1.00 10.52 +ATOM 1377 CD2 TYR A 181 34.452 -22.385 12.380 1.00 7.20 +ATOM 1378 CE1 TYR A 181 35.662 -22.515 14.874 1.00 10.20 +ATOM 1379 CE2 TYR A 181 33.693 -22.732 13.495 1.00 9.52 +ATOM 1380 CZ TYR A 181 34.306 -22.800 14.735 1.00 11.61 +ATOM 1381 OH TYR A 181 33.559 -23.121 15.836 1.00 13.05 +ATOM 1382 N MET A 182 38.555 -19.343 9.615 1.00 5.14 +ATOM 1383 CA MET A 182 39.099 -18.797 8.375 1.00 5.97 +ATOM 1384 C MET A 182 40.472 -19.379 8.067 1.00 5.73 +ATOM 1385 O MET A 182 41.487 -18.884 8.550 1.00 5.36 +ATOM 1386 CB MET A 182 39.198 -17.261 8.453 1.00 6.57 +ATOM 1387 CG MET A 182 37.880 -16.560 8.811 1.00 9.14 +ATOM 1388 SD MET A 182 38.064 -14.809 9.226 1.00 13.44 +ATOM 1389 CE MET A 182 38.689 -14.879 10.897 1.00 10.37 +ATOM 1390 N ALA A 183 40.503 -20.402 7.234 1.00 5.47 +ATOM 1391 CA ALA A 183 41.753 -20.976 6.805 1.00 6.18 +ATOM 1392 C ALA A 183 42.584 -19.945 6.038 1.00 6.67 +ATOM 1393 O ALA A 183 42.040 -19.067 5.355 1.00 8.09 +ATOM 1394 CB ALA A 183 41.494 -22.204 5.911 1.00 6.24 +ATOM 1395 N LYS A 184 43.895 -20.085 6.123 1.00 7.86 +ATOM 1396 CA LYS A 184 44.770 -19.088 5.513 1.00 9.48 +ATOM 1397 C LYS A 184 44.837 -19.236 4.003 1.00 10.72 +ATOM 1398 O LYS A 184 45.183 -18.276 3.303 1.00 13.16 +ATOM 1399 CB LYS A 184 46.130 -19.108 6.214 1.00 9.33 +ATOM 1400 CG LYS A 184 45.972 -18.691 7.710 1.00 10.12 +ATOM 1401 CD LYS A 184 47.134 -19.167 8.586 1.00 10.38 +ATOM 1402 CE LYS A 184 46.970 -18.643 10.028 1.00 10.80 +ATOM 1403 NZ LYS A 184 48.077 -19.166 10.935 1.00 9.85 +ATOM 1404 N LYS A 185 44.469 -20.421 3.519 1.00 10.96 +ATOM 1405 CA LYS A 185 44.202 -20.676 2.069 1.00 11.80 +ATOM 1406 C LYS A 185 42.806 -21.319 1.888 1.00 10.44 +ATOM 1407 O LYS A 185 42.253 -21.873 2.829 1.00 9.20 +ATOM 1408 CB LYS A 185 45.286 -21.604 1.527 1.00 13.19 +ATOM 1409 CG LYS A 185 46.328 -20.872 0.672 1.00 16.30 +ATOM 1410 CD LYS A 185 47.223 -20.005 1.554 1.00 20.67 +ATOM 1411 CE LYS A 185 47.751 -18.770 0.851 1.00 24.85 +ATOM 1412 NZ LYS A 185 47.173 -17.488 1.318 1.00 25.66 +ATOM 1413 N PRO A 186 42.182 -21.152 0.710 1.00 10.59 +ATOM 1414 CA PRO A 186 40.822 -21.708 0.528 1.00 9.84 +ATOM 1415 C PRO A 186 40.746 -23.231 0.377 1.00 9.54 +ATOM 1416 O PRO A 186 40.335 -23.764 -0.674 1.00 8.78 +ATOM 1417 CB PRO A 186 40.304 -20.972 -0.732 1.00 11.02 +ATOM 1418 CG PRO A 186 41.505 -20.880 -1.686 1.00 12.20 +ATOM 1419 CD PRO A 186 42.683 -20.841 -0.684 1.00 11.20 +ATOM 1420 N VAL A 187 41.119 -23.923 1.454 1.00 7.37 +ATOM 1421 CA VAL A 187 41.005 -25.387 1.501 1.00 6.85 +ATOM 1422 C VAL A 187 39.524 -25.786 1.535 1.00 6.66 +ATOM 1423 O VAL A 187 38.647 -24.970 1.792 1.00 6.90 +ATOM 1424 CB VAL A 187 41.791 -26.016 2.683 1.00 7.44 +ATOM 1425 CG1 VAL A 187 43.294 -25.735 2.548 1.00 9.40 +ATOM 1426 CG2 VAL A 187 41.285 -25.498 4.021 1.00 8.75 +ATOM 1427 N GLN A 188 39.251 -27.069 1.319 1.00 5.46 +ATOM 1428 CA GLN A 188 37.885 -27.486 1.030 1.00 5.41 +ATOM 1429 C GLN A 188 36.936 -27.299 2.214 1.00 5.56 +ATOM 1430 O GLN A 188 37.275 -27.633 3.350 1.00 5.82 +ATOM 1431 CB GLN A 188 37.871 -28.958 0.616 1.00 6.16 +ATOM 1432 CG GLN A 188 36.461 -29.505 0.435 1.00 5.66 +ATOM 1433 CD GLN A 188 35.789 -28.923 -0.788 1.00 7.18 +ATOM 1434 OE1 GLN A 188 36.439 -28.602 -1.799 1.00 9.23 +ATOM 1435 NE2 GLN A 188 34.458 -28.790 -0.709 1.00 7.16 +ATOM 1436 N LEU A 189 35.716 -26.863 1.902 1.00 4.99 +ATOM 1437 CA LEU A 189 34.700 -26.645 2.958 1.00 4.94 +ATOM 1438 C LEU A 189 33.734 -27.835 3.041 1.00 6.13 +ATOM 1439 O LEU A 189 33.447 -28.465 2.005 1.00 6.00 +ATOM 1440 CB LEU A 189 33.905 -25.372 2.689 1.00 6.33 +ATOM 1441 CG LEU A 189 34.658 -24.048 2.882 1.00 7.78 +ATOM 1442 CD1 LEU A 189 34.027 -22.961 2.041 1.00 11.01 +ATOM 1443 CD2 LEU A 189 34.645 -23.660 4.353 1.00 5.47 +ATOM 1444 N PRO A 190 33.204 -28.128 4.249 1.00 6.71 +ATOM 1445 CA PRO A 190 32.134 -29.117 4.415 1.00 6.19 +ATOM 1446 C PRO A 190 30.803 -28.438 4.066 1.00 6.10 +ATOM 1447 O PRO A 190 30.769 -27.225 3.771 1.00 6.62 +ATOM 1448 CB PRO A 190 32.170 -29.430 5.918 1.00 6.70 +ATOM 1449 CG PRO A 190 32.583 -28.101 6.518 1.00 7.88 +ATOM 1450 CD PRO A 190 33.535 -27.475 5.529 1.00 6.48 +ATOM 1451 N GLY A 191 29.729 -29.217 4.140 1.00 6.61 +ATOM 1452 CA GLY A 191 28.384 -28.674 4.024 1.00 5.02 +ATOM 1453 C GLY A 191 27.831 -28.412 5.417 1.00 6.82 +ATOM 1454 O GLY A 191 28.571 -28.132 6.360 1.00 8.17 +ATOM 1455 N TYR A 192 26.512 -28.491 5.527 1.00 6.35 +ATOM 1456 CA TYR A 192 25.799 -28.308 6.797 1.00 5.95 +ATOM 1457 C TYR A 192 26.045 -29.519 7.681 1.00 6.77 +ATOM 1458 O TYR A 192 25.791 -30.672 7.285 1.00 8.32 +ATOM 1459 CB TYR A 192 24.312 -28.222 6.455 1.00 5.53 +ATOM 1460 CG TYR A 192 23.432 -27.538 7.507 1.00 4.91 +ATOM 1461 CD1 TYR A 192 23.218 -26.144 7.456 1.00 5.24 +ATOM 1462 CD2 TYR A 192 22.777 -28.287 8.498 1.00 5.93 +ATOM 1463 CE1 TYR A 192 22.365 -25.503 8.364 1.00 3.51 +ATOM 1464 CE2 TYR A 192 21.942 -27.683 9.426 1.00 4.89 +ATOM 1465 CZ TYR A 192 21.736 -26.269 9.345 1.00 5.61 +ATOM 1466 OH TYR A 192 20.934 -25.627 10.245 1.00 4.81 +ATOM 1467 N TYR A 193 26.558 -29.309 8.896 1.00 5.09 +ATOM 1468 CA TYR A 193 26.838 -30.449 9.765 1.00 4.63 +ATOM 1469 C TYR A 193 26.939 -30.007 11.204 1.00 4.94 +ATOM 1470 O TYR A 193 26.726 -28.830 11.484 1.00 4.59 +ATOM 1471 CB TYR A 193 28.093 -31.234 9.328 1.00 4.85 +ATOM 1472 CG TYR A 193 29.441 -30.709 9.777 1.00 5.41 +ATOM 1473 CD1 TYR A 193 29.927 -29.505 9.278 1.00 3.02 +ATOM 1474 CD2 TYR A 193 30.237 -31.466 10.652 1.00 4.35 +ATOM 1475 CE1 TYR A 193 31.215 -29.044 9.664 1.00 5.44 +ATOM 1476 CE2 TYR A 193 31.514 -31.021 11.066 1.00 2.65 +ATOM 1477 CZ TYR A 193 32.005 -29.818 10.551 1.00 4.72 +ATOM 1478 OH TYR A 193 33.291 -29.401 10.940 1.00 5.05 +ATOM 1479 N TYR A 194 27.231 -30.948 12.100 1.00 4.12 +ATOM 1480 CA TYR A 194 27.222 -30.651 13.539 1.00 4.03 +ATOM 1481 C TYR A 194 28.492 -31.098 14.219 1.00 4.13 +ATOM 1482 O TYR A 194 29.117 -32.090 13.812 1.00 5.16 +ATOM 1483 CB TYR A 194 26.041 -31.327 14.199 1.00 5.05 +ATOM 1484 CG TYR A 194 24.729 -30.728 13.760 1.00 3.89 +ATOM 1485 CD1 TYR A 194 24.080 -31.193 12.610 1.00 5.93 +ATOM 1486 CD2 TYR A 194 24.141 -29.698 14.507 1.00 4.81 +ATOM 1487 CE1 TYR A 194 22.869 -30.646 12.199 1.00 5.57 +ATOM 1488 CE2 TYR A 194 22.917 -29.144 14.102 1.00 5.34 +ATOM 1489 CZ TYR A 194 22.304 -29.621 12.961 1.00 6.52 +ATOM 1490 OH TYR A 194 21.096 -29.040 12.590 1.00 5.89 +ATOM 1491 N VAL A 195 28.871 -30.382 15.270 1.00 3.05 +ATOM 1492 CA VAL A 195 29.996 -30.809 16.137 1.00 2.81 +ATOM 1493 C VAL A 195 29.506 -30.897 17.584 1.00 3.03 +ATOM 1494 O VAL A 195 29.030 -29.890 18.127 1.00 3.78 +ATOM 1495 CB VAL A 195 31.245 -29.914 16.022 1.00 3.48 +ATOM 1496 CG1 VAL A 195 32.294 -30.251 17.149 1.00 3.32 +ATOM 1497 CG2 VAL A 195 31.888 -30.070 14.606 1.00 3.92 +ATOM 1498 N ASP A 196 29.613 -32.093 18.175 1.00 3.58 +ATOM 1499 CA ASP A 196 29.296 -32.299 19.590 1.00 3.47 +ATOM 1500 C ASP A 196 30.589 -32.093 20.384 1.00 4.24 +ATOM 1501 O ASP A 196 31.643 -32.602 19.997 1.00 4.58 +ATOM 1502 CB ASP A 196 28.799 -33.741 19.872 1.00 4.33 +ATOM 1503 CG ASP A 196 27.433 -34.029 19.265 1.00 6.90 +ATOM 1504 OD1 ASP A 196 26.531 -33.171 19.271 1.00 8.14 +ATOM 1505 OD2 ASP A 196 27.281 -35.149 18.738 1.00 10.86 +ATOM 1506 N SER A 197 30.503 -31.362 21.484 1.00 3.87 +ATOM 1507 CA SER A 197 31.681 -31.074 22.298 1.00 4.38 +ATOM 1508 C SER A 197 31.346 -31.198 23.778 1.00 3.97 +ATOM 1509 O SER A 197 30.206 -30.992 24.197 1.00 4.49 +ATOM 1510 CB SER A 197 32.114 -29.618 22.063 1.00 5.62 +ATOM 1511 OG SER A 197 32.600 -29.426 20.749 1.00 7.37 +ATOM 1512 N LYS A 198 32.339 -31.528 24.586 1.00 3.65 +ATOM 1513 CA LYS A 198 32.170 -31.480 26.036 1.00 3.57 +ATOM 1514 C LYS A 198 33.487 -31.051 26.651 1.00 4.99 +ATOM 1515 O LYS A 198 34.502 -31.750 26.491 1.00 5.44 +ATOM 1516 CB LYS A 198 31.767 -32.864 26.606 1.00 4.84 +ATOM 1517 CG LYS A 198 30.809 -33.643 25.718 1.00 5.97 +ATOM 1518 CD LYS A 198 30.168 -34.744 26.557 1.00 9.73 +ATOM 1519 CE LYS A 198 28.877 -35.261 25.934 1.00 16.02 +ATOM 1520 NZ LYS A 198 28.036 -35.953 26.977 1.00 18.81 +ATOM 1521 N LEU A 199 33.458 -29.887 27.302 1.00 4.65 +ATOM 1522 CA LEU A 199 34.674 -29.322 27.936 1.00 5.32 +ATOM 1523 C LEU A 199 34.520 -29.364 29.444 1.00 5.98 +ATOM 1524 O LEU A 199 33.473 -28.958 29.995 1.00 5.08 +ATOM 1525 CB LEU A 199 34.884 -27.878 27.483 1.00 5.82 +ATOM 1526 CG LEU A 199 36.173 -27.164 27.916 1.00 5.67 +ATOM 1527 CD1 LEU A 199 36.506 -26.058 26.919 1.00 8.36 +ATOM 1528 CD2 LEU A 199 36.100 -26.596 29.348 1.00 7.48 +ATOM 1529 N ASP A 200 35.572 -29.864 30.090 1.00 5.48 +ATOM 1530 CA ASP A 200 35.566 -30.069 31.539 1.00 6.62 +ATOM 1531 C ASP A 200 36.753 -29.330 32.145 1.00 6.66 +ATOM 1532 O ASP A 200 37.843 -29.402 31.593 1.00 7.05 +ATOM 1533 CB ASP A 200 35.726 -31.561 31.866 1.00 6.98 +ATOM 1534 CG ASP A 200 35.203 -31.947 33.254 1.00 9.96 +ATOM 1535 OD1 ASP A 200 34.303 -31.264 33.775 1.00 12.98 +ATOM 1536 OD2 ASP A 200 35.732 -32.932 33.832 1.00 11.60 +ATOM 1537 N ILE A 201 36.544 -28.679 33.287 1.00 5.70 +ATOM 1538 CA ILE A 201 37.652 -28.211 34.108 1.00 6.43 +ATOM 1539 C ILE A 201 37.995 -29.380 35.045 1.00 7.05 +ATOM 1540 O ILE A 201 37.202 -29.746 35.919 1.00 8.91 +ATOM 1541 CB ILE A 201 37.303 -26.970 34.956 1.00 6.94 +ATOM 1542 CG1 ILE A 201 36.810 -25.823 34.064 1.00 8.40 +ATOM 1543 CG2 ILE A 201 38.517 -26.545 35.796 1.00 8.48 +ATOM 1544 CD1 ILE A 201 37.816 -25.393 32.980 1.00 9.20 +ATOM 1545 N THR A 202 39.194 -29.919 34.891 1.00 6.55 +ATOM 1546 CA THR A 202 39.568 -31.140 35.604 1.00 6.43 +ATOM 1547 C THR A 202 40.278 -30.866 36.910 1.00 7.55 +ATOM 1548 O THR A 202 40.263 -31.725 37.810 1.00 9.03 +ATOM 1549 CB THR A 202 40.405 -32.063 34.722 1.00 6.46 +ATOM 1550 OG1 THR A 202 40.416 -33.370 35.296 1.00 7.82 +ATOM 1551 CG2 THR A 202 41.843 -31.521 34.620 1.00 7.56 +ATOM 1552 N SER A 203 40.876 -29.682 37.037 1.00 6.69 +ATOM 1553 CA SER A 203 41.440 -29.265 38.335 1.00 7.27 +ATOM 1554 C SER A 203 41.782 -27.789 38.264 1.00 6.74 +ATOM 1555 O SER A 203 41.850 -27.225 37.192 1.00 6.42 +ATOM 1556 CB SER A 203 42.666 -30.088 38.703 1.00 7.87 +ATOM 1557 OG SER A 203 42.293 -31.273 39.374 1.00 10.77 +ATOM 1558 N HIS A 204 41.984 -27.171 39.413 1.00 6.70 +ATOM 1559 CA HIS A 204 42.350 -25.753 39.414 1.00 7.03 +ATOM 1560 C HIS A 204 42.768 -25.423 40.825 1.00 8.38 +ATOM 1561 O HIS A 204 42.358 -26.130 41.756 1.00 7.88 +ATOM 1562 CB HIS A 204 41.148 -24.884 38.999 1.00 7.79 +ATOM 1563 CG HIS A 204 39.942 -25.084 39.865 1.00 7.71 +ATOM 1564 ND1 HIS A 204 39.754 -24.396 41.052 1.00 8.51 +ATOM 1565 CD2 HIS A 204 38.889 -25.931 39.749 1.00 11.17 +ATOM 1566 CE1 HIS A 204 38.622 -24.797 41.611 1.00 10.62 +ATOM 1567 NE2 HIS A 204 38.081 -25.727 40.845 1.00 12.90 +ATOM 1568 N ASN A 205 43.582 -24.382 40.966 1.00 8.23 +ATOM 1569 CA ASN A 205 43.911 -23.878 42.304 1.00 8.33 +ATOM 1570 C ASN A 205 42.813 -22.933 42.796 1.00 8.29 +ATOM 1571 O ASN A 205 41.853 -22.624 42.061 1.00 7.53 +ATOM 1572 CB ASN A 205 45.328 -23.293 42.370 1.00 8.11 +ATOM 1573 CG ASN A 205 45.506 -22.069 41.515 1.00 7.93 +ATOM 1574 OD1 ASN A 205 44.605 -21.671 40.774 1.00 7.80 +ATOM 1575 ND2 ASN A 205 46.707 -21.471 41.593 1.00 10.27 +ATOM 1576 N GLU A 206 42.934 -22.516 44.057 1.00 9.07 +ATOM 1577 CA GLU A 206 41.893 -21.770 44.725 1.00 9.36 +ATOM 1578 C GLU A 206 41.455 -20.472 44.013 1.00 8.89 +ATOM 1579 O GLU A 206 40.270 -20.164 43.950 1.00 10.09 +ATOM 1580 CB GLU A 206 42.327 -21.491 46.165 1.00 11.19 +ATOM 1581 CG GLU A 206 42.686 -22.718 46.933 1.00 11.70 +ATOM 1582 CD GLU A 206 44.178 -22.872 47.110 1.00 15.68 +ATOM 1583 OE1 GLU A 206 44.795 -23.502 46.225 1.00 19.15 +ATOM 1584 OE2 GLU A 206 44.735 -22.380 48.126 1.00 14.62 +ATOM 1585 N ASP A 207 42.419 -19.727 43.503 1.00 9.35 +ATOM 1586 CA ASP A 207 42.059 -18.474 42.843 1.00 10.33 +ATOM 1587 C ASP A 207 42.013 -18.585 41.305 1.00 9.47 +ATOM 1588 O ASP A 207 41.980 -17.558 40.602 1.00 8.59 +ATOM 1589 CB ASP A 207 42.974 -17.338 43.302 1.00 12.03 +ATOM 1590 CG ASP A 207 44.443 -17.641 43.121 1.00 12.83 +ATOM 1591 OD1 ASP A 207 44.816 -18.665 42.492 1.00 14.67 +ATOM 1592 OD2 ASP A 207 45.259 -16.820 43.599 1.00 17.67 +ATOM 1593 N TYR A 208 41.981 -19.812 40.790 1.00 8.26 +ATOM 1594 CA TYR A 208 41.949 -20.060 39.307 1.00 7.98 +ATOM 1595 C TYR A 208 43.072 -19.363 38.531 1.00 8.18 +ATOM 1596 O TYR A 208 42.879 -18.914 37.361 1.00 8.93 +ATOM 1597 CB TYR A 208 40.588 -19.681 38.705 1.00 8.60 +ATOM 1598 CG TYR A 208 39.561 -20.769 38.760 1.00 8.22 +ATOM 1599 CD1 TYR A 208 38.747 -20.930 39.873 1.00 9.21 +ATOM 1600 CD2 TYR A 208 39.400 -21.645 37.666 1.00 9.12 +ATOM 1601 CE1 TYR A 208 37.785 -21.953 39.913 1.00 10.19 +ATOM 1602 CE2 TYR A 208 38.443 -22.655 37.691 1.00 8.61 +ATOM 1603 CZ TYR A 208 37.662 -22.802 38.825 1.00 8.19 +ATOM 1604 OH TYR A 208 36.693 -23.795 38.846 1.00 13.14 +ATOM 1605 N THR A 209 44.250 -19.304 39.152 1.00 6.72 +ATOM 1606 CA THR A 209 45.455 -18.848 38.457 1.00 8.19 +ATOM 1607 C THR A 209 46.195 -19.976 37.746 1.00 7.43 +ATOM 1608 O THR A 209 47.044 -19.714 36.915 1.00 7.11 +ATOM 1609 CB THR A 209 46.402 -18.003 39.345 1.00 8.73 +ATOM 1610 OG1 THR A 209 46.762 -18.746 40.511 1.00 9.53 +ATOM 1611 CG2 THR A 209 45.709 -16.695 39.787 1.00 8.72 +ATOM 1612 N ILE A 210 45.873 -21.233 38.085 1.00 6.98 +ATOM 1613 CA ILE A 210 46.372 -22.398 37.333 1.00 6.43 +ATOM 1614 C ILE A 210 45.181 -23.325 37.200 1.00 6.24 +ATOM 1615 O ILE A 210 44.523 -23.641 38.212 1.00 5.87 +ATOM 1616 CB ILE A 210 47.535 -23.128 38.074 1.00 6.78 +ATOM 1617 CG1 ILE A 210 48.600 -22.117 38.496 1.00 8.23 +ATOM 1618 CG2 ILE A 210 48.058 -24.311 37.203 1.00 9.03 +ATOM 1619 CD1 ILE A 210 49.947 -22.750 38.904 1.00 12.16 +ATOM 1620 N VAL A 211 44.888 -23.726 35.952 1.00 5.79 +ATOM 1621 CA VAL A 211 43.663 -24.464 35.624 1.00 5.28 +ATOM 1622 C VAL A 211 43.973 -25.539 34.590 1.00 6.68 +ATOM 1623 O VAL A 211 44.731 -25.291 33.646 1.00 7.83 +ATOM 1624 CB VAL A 211 42.591 -23.492 35.047 1.00 5.15 +ATOM 1625 CG1 VAL A 211 41.284 -24.225 34.775 1.00 6.99 +ATOM 1626 CG2 VAL A 211 42.345 -22.308 36.033 1.00 8.15 +ATOM 1627 N GLU A 212 43.394 -26.740 34.759 1.00 4.47 +ATOM 1628 CA GLU A 212 43.537 -27.782 33.731 1.00 5.69 +ATOM 1629 C GLU A 212 42.177 -28.104 33.139 1.00 5.78 +ATOM 1630 O GLU A 212 41.175 -28.100 33.852 1.00 5.64 +ATOM 1631 CB GLU A 212 44.185 -29.082 34.280 1.00 6.04 +ATOM 1632 CG GLU A 212 45.618 -28.777 34.839 1.00 9.08 +ATOM 1633 CD GLU A 212 46.341 -29.980 35.382 1.00 14.78 +ATOM 1634 OE1 GLU A 212 46.985 -29.821 36.447 1.00 17.43 +ATOM 1635 OE2 GLU A 212 46.323 -31.075 34.752 1.00 16.36 +ATOM 1636 N GLN A 213 42.172 -28.359 31.823 1.00 6.33 +ATOM 1637 CA GLN A 213 40.947 -28.614 31.080 1.00 5.01 +ATOM 1638 C GLN A 213 41.075 -29.905 30.266 1.00 6.03 +ATOM 1639 O GLN A 213 42.185 -30.347 29.934 1.00 5.73 +ATOM 1640 CB GLN A 213 40.636 -27.431 30.139 1.00 6.02 +ATOM 1641 CG GLN A 213 40.855 -26.058 30.787 1.00 5.84 +ATOM 1642 CD GLN A 213 40.210 -24.888 30.043 1.00 6.92 +ATOM 1643 OE1 GLN A 213 40.047 -23.844 30.633 1.00 7.86 +ATOM 1644 NE2 GLN A 213 39.840 -25.066 28.767 1.00 6.19 +ATOM 1645 N TYR A 214 39.928 -30.504 29.940 1.00 5.15 +ATOM 1646 CA TYR A 214 39.862 -31.622 29.003 1.00 5.73 +ATOM 1647 C TYR A 214 38.700 -31.341 28.050 1.00 5.22 +ATOM 1648 O TYR A 214 37.644 -30.874 28.489 1.00 5.97 +ATOM 1649 CB TYR A 214 39.573 -32.899 29.774 1.00 6.48 +ATOM 1650 CG TYR A 214 40.802 -33.556 30.348 1.00 8.35 +ATOM 1651 CD1 TYR A 214 41.474 -32.990 31.432 1.00 12.28 +ATOM 1652 CD2 TYR A 214 41.301 -34.748 29.795 1.00 11.17 +ATOM 1653 CE1 TYR A 214 42.632 -33.612 31.959 1.00 14.37 +ATOM 1654 CE2 TYR A 214 42.438 -35.350 30.292 1.00 11.18 +ATOM 1655 CZ TYR A 214 43.094 -34.788 31.368 1.00 12.61 +ATOM 1656 OH TYR A 214 44.220 -35.436 31.847 1.00 15.55 +ATOM 1657 N GLU A 215 38.876 -31.636 26.763 1.00 5.88 +ATOM 1658 CA GLU A 215 37.772 -31.518 25.816 1.00 6.62 +ATOM 1659 C GLU A 215 37.690 -32.754 24.908 1.00 6.35 +ATOM 1660 O GLU A 215 38.730 -33.287 24.471 1.00 7.61 +ATOM 1661 CB GLU A 215 37.891 -30.258 24.947 1.00 6.33 +ATOM 1662 CG GLU A 215 36.642 -30.083 24.063 1.00 9.48 +ATOM 1663 CD GLU A 215 36.721 -28.891 23.174 1.00 19.69 +ATOM 1664 OE1 GLU A 215 37.181 -27.827 23.656 1.00 21.56 +ATOM 1665 OE2 GLU A 215 36.320 -29.023 21.990 1.00 19.25 +ATOM 1666 N ARG A 216 36.464 -33.205 24.657 1.00 5.93 +ATOM 1667 CA ARG A 216 36.145 -34.196 23.646 1.00 5.15 +ATOM 1668 C ARG A 216 35.262 -33.517 22.597 1.00 5.82 +ATOM 1669 O ARG A 216 34.335 -32.797 22.948 1.00 4.99 +ATOM 1670 CB ARG A 216 35.350 -35.351 24.269 1.00 4.92 +ATOM 1671 CG ARG A 216 36.139 -36.171 25.285 1.00 6.65 +ATOM 1672 CD ARG A 216 37.138 -37.100 24.604 1.00 8.65 +ATOM 1673 NE ARG A 216 38.122 -37.580 25.567 1.00 12.29 +ATOM 1674 CZ ARG A 216 37.870 -38.534 26.457 1.00 12.81 +ATOM 1675 NH1 ARG A 216 36.665 -39.061 26.536 1.00 12.98 +ATOM 1676 NH2 ARG A 216 38.825 -38.927 27.282 1.00 16.02 +ATOM 1677 N ALA A 217 35.529 -33.758 21.316 1.00 5.05 +ATOM 1678 CA ALA A 217 34.706 -33.148 20.263 1.00 4.44 +ATOM 1679 C ALA A 217 34.700 -34.041 19.020 1.00 4.46 +ATOM 1680 O ALA A 217 35.746 -34.552 18.623 1.00 4.94 +ATOM 1681 CB ALA A 217 35.234 -31.806 19.888 1.00 6.29 +ATOM 1682 N GLU A 218 33.533 -34.165 18.386 1.00 4.91 +ATOM 1683 CA GLU A 218 33.386 -35.054 17.209 1.00 5.08 +ATOM 1684 C GLU A 218 32.372 -34.473 16.249 1.00 5.12 +ATOM 1685 O GLU A 218 31.262 -34.081 16.681 1.00 5.19 +ATOM 1686 CB GLU A 218 32.891 -36.455 17.643 1.00 5.92 +ATOM 1687 CG GLU A 218 33.978 -37.356 18.210 1.00 10.52 +ATOM 1688 CD GLU A 218 33.463 -38.336 19.270 1.00 16.21 +ATOM 1689 OE1 GLU A 218 32.436 -38.021 19.926 1.00 19.21 +ATOM 1690 OE2 GLU A 218 34.095 -39.423 19.443 1.00 16.14 +ATOM 1691 N GLY A 219 32.740 -34.402 14.965 1.00 4.50 +ATOM 1692 CA GLY A 219 31.807 -33.907 13.918 1.00 5.53 +ATOM 1693 C GLY A 219 30.983 -35.028 13.315 1.00 5.82 +ATOM 1694 O GLY A 219 31.397 -36.191 13.285 1.00 6.92 +ATOM 1695 N ARG A 220 29.786 -34.691 12.845 1.00 4.73 +ATOM 1696 CA ARG A 220 28.861 -35.698 12.323 1.00 5.60 +ATOM 1697 C ARG A 220 27.778 -35.027 11.491 1.00 5.39 +ATOM 1698 O ARG A 220 27.571 -33.841 11.605 1.00 6.15 +ATOM 1699 CB ARG A 220 28.212 -36.496 13.472 1.00 5.58 +ATOM 1700 CG ARG A 220 27.473 -35.608 14.484 1.00 6.56 +ATOM 1701 CD ARG A 220 26.710 -36.392 15.492 1.00 5.33 +ATOM 1702 NE ARG A 220 26.102 -35.507 16.488 1.00 7.47 +ATOM 1703 CZ ARG A 220 25.038 -34.736 16.277 1.00 10.44 +ATOM 1704 NH1 ARG A 220 24.411 -34.731 15.085 1.00 7.63 +ATOM 1705 NH2 ARG A 220 24.594 -33.958 17.271 1.00 9.46 +ATOM 1706 N HIS A 221 27.100 -35.808 10.663 1.00 6.77 +ATOM 1707 CA HIS A 221 25.826 -35.339 10.069 1.00 7.22 +ATOM 1708 C HIS A 221 24.744 -35.352 11.137 1.00 7.12 +ATOM 1709 O HIS A 221 24.856 -36.009 12.185 1.00 7.90 +ATOM 1710 CB HIS A 221 25.366 -36.259 8.932 1.00 7.27 +ATOM 1711 CG HIS A 221 26.391 -36.457 7.863 1.00 7.47 +ATOM 1712 ND1 HIS A 221 26.813 -35.435 7.037 1.00 10.90 +ATOM 1713 CD2 HIS A 221 27.102 -37.554 7.508 1.00 10.55 +ATOM 1714 CE1 HIS A 221 27.724 -35.905 6.198 1.00 9.56 +ATOM 1715 NE2 HIS A 221 27.908 -37.189 6.458 1.00 12.13 +ATOM 1716 N HIS A 222 23.654 -34.654 10.834 1.00 6.69 +ATOM 1717 CA HIS A 222 22.441 -34.795 11.631 1.00 6.15 +ATOM 1718 C HIS A 222 22.075 -36.277 11.716 1.00 6.73 +ATOM 1719 O HIS A 222 22.278 -37.021 10.764 1.00 7.62 +ATOM 1720 CB HIS A 222 21.311 -33.993 10.958 1.00 5.77 +ATOM 1721 CG HIS A 222 20.070 -33.887 11.791 1.00 5.70 +ATOM 1722 ND1 HIS A 222 19.101 -34.874 11.842 1.00 5.91 +ATOM 1723 CD2 HIS A 222 19.632 -32.885 12.587 1.00 7.53 +ATOM 1724 CE1 HIS A 222 18.138 -34.491 12.663 1.00 6.58 +ATOM 1725 NE2 HIS A 222 18.434 -33.284 13.118 1.00 6.80 +ATOM 1726 N LEU A 223 21.554 -36.685 12.861 1.00 7.85 +ATOM 1727 CA LEU A 223 21.267 -38.098 13.150 1.00 9.50 +ATOM 1728 C LEU A 223 20.207 -38.731 12.276 1.00 9.97 +ATOM 1729 O LEU A 223 20.167 -39.953 12.206 1.00 11.98 +ATOM 1730 CB LEU A 223 20.935 -38.304 14.630 1.00 10.73 +ATOM 1731 CG LEU A 223 19.553 -37.812 15.091 1.00 12.68 +ATOM 1732 CD1 LEU A 223 19.033 -38.652 16.288 1.00 14.94 +ATOM 1733 CD2 LEU A 223 19.510 -36.291 15.434 1.00 14.16 +ATOM 1734 N PHE A 224 19.348 -37.924 11.647 1.00 10.96 +ATOM 1735 CA PHE A 224 18.250 -38.444 10.816 1.00 12.66 +ATOM 1736 C PHE A 224 18.677 -38.602 9.360 1.00 15.05 +ATOM 1737 O PHE A 224 17.885 -39.044 8.506 1.00 16.96 +ATOM 1738 CB PHE A 224 17.022 -37.539 10.872 1.00 12.45 +ATOM 1739 CG PHE A 224 16.320 -37.552 12.187 1.00 9.17 +ATOM 1740 CD1 PHE A 224 15.284 -36.671 12.424 1.00 8.60 +ATOM 1741 CD2 PHE A 224 16.689 -38.450 13.203 1.00 7.75 +ATOM 1742 CE1 PHE A 224 14.622 -36.655 13.653 1.00 11.46 +ATOM 1743 CE2 PHE A 224 16.035 -38.435 14.455 1.00 8.26 +ATOM 1744 CZ PHE A 224 14.989 -37.542 14.668 1.00 10.48 +ATOM 1745 N LEU A 225 19.909 -38.220 9.064 1.00 16.16 +ATOM 1746 CA LEU A 225 20.387 -38.285 7.696 1.00 18.19 +ATOM 1747 C LEU A 225 20.966 -39.654 7.389 1.00 20.05 +ATOM 1748 O LEU A 225 21.058 -40.028 6.205 1.00 22.41 +ATOM 1749 CB LEU A 225 21.394 -37.164 7.417 1.00 17.78 +ATOM 1750 CG LEU A 225 20.845 -35.800 7.843 1.00 17.38 +ATOM 1751 CD1 LEU A 225 21.835 -34.688 7.555 1.00 18.47 +ATOM 1752 CD2 LEU A 225 19.457 -35.514 7.197 1.00 18.04 +ATOM 1753 OXT LEU A 225 21.341 -40.431 8.281 1.00 20.98 diff --git a/src/poli/tests/static_files_for_tests/3e5v_A/wt_input_Repair.pdb b/src/poli/tests/static_files_for_tests/3e5v_A/wt_input_Repair.pdb new file mode 100644 index 00000000..2607de23 --- /dev/null +++ b/src/poli/tests/static_files_for_tests/3e5v_A/wt_input_Repair.pdb @@ -0,0 +1,1799 @@ +FoldX generated pdb file + + +ATOM 0 N MET A 1 0.735 -42.026 8.349 1.00 73.15 +ATOM 1 CA MET A 1 1.606 -41.355 9.305 1.00 72.69 +ATOM 2 C MET A 1 2.300 -42.356 10.222 1.00 76.23 +ATOM 3 O MET A 1 2.971 -41.971 11.182 1.00 75.96 +ATOM 4 CB MET A 1 0.821 -40.332 10.128 1.00 74.98 +ATOM 5 CG MET A 1 -0.451 -40.880 10.752 1.00 78.63 +ATOM 6 SD MET A 1 -1.448 -39.600 11.541 1.00 82.77 +ATOM 7 CE MET A 1 -2.077 -38.725 10.093 1.00 79.44 +ATOM 8 N ASN A 2 2.143 -43.640 9.914 1.00 72.29 +ATOM 9 CA ASN A 2 2.758 -44.708 10.702 1.00 71.63 +ATOM 10 C ASN A 2 4.235 -44.908 10.341 1.00 73.63 +ATOM 11 O ASN A 2 4.602 -45.905 9.716 1.00 72.97 +ATOM 12 CB ASN A 2 1.991 -46.023 10.518 1.00 72.43 +ATOM 13 CG ASN A 2 2.365 -47.071 11.554 1.00 94.93 +ATOM 14 OD1 ASN A 2 1.848 -47.068 12.672 1.00 88.69 +ATOM 15 ND2 ASN A 2 3.271 -47.972 11.187 1.00 86.40 +ATOM 16 N SER A 3 5.071 -43.951 10.741 1.00 68.48 +ATOM 17 CA SER A 3 6.514 -44.001 10.493 1.00 67.21 +ATOM 18 C SER A 3 7.178 -42.677 10.868 1.00 67.08 +ATOM 19 O SER A 3 6.564 -41.833 11.525 1.00 67.16 +ATOM 20 CB SER A 3 6.816 -44.351 9.035 1.00 71.52 +ATOM 21 OG SER A 3 8.067 -45.012 8.926 1.00 80.79 +ATOM 22 N LEU A 4 8.430 -42.496 10.454 1.00 59.83 +ATOM 23 CA LEU A 4 9.159 -41.264 10.759 1.00 57.86 +ATOM 24 C LEU A 4 8.509 -40.070 10.070 1.00 57.63 +ATOM 25 O LEU A 4 8.097 -39.110 10.721 1.00 56.97 +ATOM 26 CB LEU A 4 10.632 -41.392 10.372 1.00 57.91 +ATOM 27 CG LEU A 4 11.583 -41.541 11.564 1.00 62.96 +ATOM 28 CD1 LEU A 4 13.025 -41.692 11.104 1.00 63.33 +ATOM 29 CD2 LEU A 4 11.438 -40.378 12.537 1.00 64.84 +ATOM 30 N ILE A 5 8.399 -40.140 8.750 1.00 51.38 +ATOM 31 CA ILE A 5 7.720 -39.091 8.009 1.00 50.01 +ATOM 32 C ILE A 5 6.236 -39.432 8.086 1.00 50.61 +ATOM 33 O ILE A 5 5.794 -40.438 7.528 1.00 49.25 +ATOM 34 CB ILE A 5 8.205 -39.011 6.550 1.00 53.10 +ATOM 35 CG1 ILE A 5 9.662 -38.538 6.493 1.00 53.29 +ATOM 36 CG2 ILE A 5 7.303 -38.084 5.743 1.00 53.63 +ATOM 37 CD1 ILE A 5 9.881 -37.147 7.057 1.00 57.17 +ATOM 38 N LYS A 6 5.486 -38.627 8.831 1.00 45.71 +ATOM 39 CA LYS A 6 4.058 -38.860 9.010 1.00 44.53 +ATOM 40 C LYS A 6 3.249 -38.264 7.868 1.00 46.44 +ATOM 41 O LYS A 6 3.758 -37.457 7.090 1.00 45.22 +ATOM 42 CB LYS A 6 3.582 -38.281 10.343 1.00 46.62 +ATOM 43 CG LYS A 6 4.460 -38.644 11.529 1.00 61.48 +ATOM 44 CD LYS A 6 3.694 -39.446 12.567 1.00 71.51 +ATOM 45 CE LYS A 6 4.638 -40.109 13.560 1.00 80.36 +ATOM 46 NZ LYS A 6 4.931 -41.528 13.208 1.00 85.87 +ATOM 47 N GLU A 7 1.985 -38.665 7.780 1.00 42.12 +ATOM 48 CA GLU A 7 1.089 -38.174 6.741 1.00 41.52 +ATOM 49 C GLU A 7 1.087 -36.646 6.766 1.00 45.60 +ATOM 50 O GLU A 7 1.026 -35.996 5.724 1.00 44.65 +ATOM 51 CB GLU A 7 -0.325 -38.733 6.952 1.00 42.53 +ATOM 52 CG GLU A 7 -1.336 -38.327 5.886 1.00 49.24 +ATOM 53 CD GLU A 7 -1.052 -38.953 4.529 1.00 57.84 +ATOM 54 OE1 GLU A 7 -0.307 -39.956 4.471 1.00 44.44 +ATOM 55 OE2 GLU A 7 -1.570 -38.434 3.518 1.00 44.61 +ATOM 56 N ASN A 8 1.196 -36.083 7.964 1.00 43.20 +ATOM 57 CA ASN A 8 1.248 -34.637 8.130 1.00 43.94 +ATOM 58 C ASN A 8 2.476 -34.252 8.949 1.00 48.35 +ATOM 59 O ASN A 8 2.753 -34.855 9.987 1.00 47.80 +ATOM 60 CB ASN A 8 -0.014 -34.117 8.816 1.00 48.08 +ATOM 61 CG ASN A 8 -1.011 -33.528 7.830 1.00 80.35 +ATOM 62 OD1 ASN A 8 -1.795 -32.642 8.177 1.00 75.73 +ATOM 63 ND2 ASN A 8 -1.000 -34.033 6.600 1.00 74.32 +ATOM 64 N MET A 9 3.211 -33.251 8.477 1.00 44.59 +ATOM 65 CA MET A 9 4.408 -32.801 9.174 1.00 44.07 +ATOM 66 C MET A 9 4.489 -31.288 9.289 1.00 47.05 +ATOM 67 O MET A 9 3.840 -30.549 8.546 1.00 46.41 +ATOM 68 CB MET A 9 5.668 -33.329 8.482 1.00 46.51 +ATOM 69 CG MET A 9 5.825 -34.836 8.545 1.00 50.17 +ATOM 70 SD MET A 9 6.376 -35.379 10.173 1.00 54.28 +ATOM 71 CE MET A 9 7.920 -34.449 10.335 1.00 50.91 +ATOM 72 N ARG A 10 5.299 -30.835 10.237 1.00 43.10 +ATOM 73 CA ARG A 10 5.530 -29.412 10.428 1.00 42.40 +ATOM 74 C ARG A 10 7.006 -29.184 10.160 1.00 44.03 +ATOM 75 O ARG A 10 7.784 -30.136 10.122 1.00 41.94 +ATOM 76 CB ARG A 10 5.192 -29.000 11.861 1.00 43.64 +ATOM 77 CG ARG A 10 5.679 -29.980 12.912 1.00 57.75 +ATOM 78 CD ARG A 10 5.738 -29.325 14.279 1.00 71.57 +ATOM 79 NE ARG A 10 4.479 -29.464 15.002 1.00 82.51 +ATOM 80 CZ ARG A 10 4.124 -28.704 16.033 1.00 98.40 +ATOM 81 NH1 ARG A 10 4.935 -27.748 16.463 1.00 85.51 +ATOM 82 NH2 ARG A 10 2.956 -28.898 16.632 1.00 85.78 +ATOM 83 N MET A 11 7.390 -27.928 9.977 1.00 41.55 +ATOM 84 CA MET A 11 8.784 -27.602 9.733 1.00 42.33 +ATOM 85 C MET A 11 9.161 -26.248 10.326 1.00 47.63 +ATOM 86 O MET A 11 8.319 -25.357 10.461 1.00 46.84 +ATOM 87 CB MET A 11 9.095 -27.638 8.233 1.00 44.68 +ATOM 88 CG MET A 11 8.474 -26.494 7.449 1.00 48.39 +ATOM 89 SD MET A 11 8.423 -26.812 5.679 1.00 52.80 +ATOM 90 CE MET A 11 6.786 -26.239 5.286 1.00 49.41 +ATOM 91 N MET A 12 10.434 -26.118 10.690 1.00 46.47 +ATOM 92 CA MET A 12 10.984 -24.889 11.254 1.00 47.69 +ATOM 93 C MET A 12 12.129 -24.450 10.350 1.00 50.47 +ATOM 94 O MET A 12 12.880 -25.283 9.846 1.00 50.06 +ATOM 95 CB MET A 12 11.530 -25.141 12.662 1.00 50.82 +ATOM 96 CG MET A 12 11.936 -23.895 13.419 1.00 55.71 +ATOM 97 SD MET A 12 13.619 -23.375 13.000 1.00 61.33 +ATOM 98 CE MET A 12 14.587 -24.535 13.979 1.00 58.09 +ATOM 99 N VAL A 13 12.267 -23.148 10.140 1.00 46.63 +ATOM 100 CA VAL A 13 13.318 -22.659 9.258 1.00 46.26 +ATOM 101 C VAL A 13 14.027 -21.397 9.729 1.00 49.77 +ATOM 102 O VAL A 13 13.397 -20.396 10.070 1.00 49.03 +ATOM 103 CB VAL A 13 12.823 -22.511 7.802 1.00 49.90 +ATOM 104 CG1 VAL A 13 11.711 -21.481 7.723 1.00 49.56 +ATOM 105 CG2 VAL A 13 13.970 -22.118 6.893 1.00 49.96 +ATOM 106 N VAL A 14 15.353 -21.450 9.708 1.00 46.55 +ATOM 107 CA VAL A 14 16.169 -20.307 10.067 1.00 46.52 +ATOM 108 C VAL A 14 17.097 -19.981 8.912 1.00 49.51 +ATOM 109 O VAL A 14 17.995 -20.755 8.600 1.00 49.79 +ATOM 110 CB VAL A 14 16.965 -20.548 11.358 1.00 50.77 +ATOM 111 CG1 VAL A 14 16.063 -20.351 12.572 1.00 50.55 +ATOM 112 CG2 VAL A 14 17.553 -21.947 11.360 1.00 50.75 +ATOM 113 N GLU A 16 19.788 -17.166 7.099 1.00 47.60 +ATOM 114 CA GLU A 16 20.647 -16.005 7.301 1.00 46.99 +ATOM 115 C GLU A 16 21.759 -15.931 6.259 1.00 48.87 +ATOM 116 O GLU A 16 22.176 -16.946 5.703 1.00 47.87 +ATOM 117 CB GLU A 16 21.249 -16.022 8.707 1.00 48.36 +ATOM 118 CG GLU A 16 22.225 -17.162 8.946 1.00 59.60 +ATOM 119 CD GLU A 16 23.030 -16.985 10.219 1.00 85.06 +ATOM 120 OE1 GLU A 16 23.908 -16.094 10.250 1.00 78.64 +ATOM 121 OE2 GLU A 16 22.786 -17.736 11.189 1.00 83.89 +ATOM 122 N GLY A 17 22.245 -14.719 6.020 1.00 44.59 +ATOM 123 CA GLY A 17 23.308 -14.467 5.070 1.00 43.99 +ATOM 124 C GLY A 17 23.194 -13.051 4.548 1.00 46.63 +ATOM 125 O GLY A 17 22.687 -12.166 5.234 1.00 45.10 +ATOM 126 N SER A 18 23.643 -12.835 3.320 1.00 43.20 +ATOM 127 CA SER A 18 23.572 -11.508 2.737 1.00 42.93 +ATOM 128 C SER A 18 23.323 -11.570 1.242 1.00 46.21 +ATOM 129 O SER A 18 23.497 -12.609 0.607 1.00 46.50 +ATOM 130 CB SER A 18 24.854 -10.723 3.028 1.00 46.35 +ATOM 131 OG SER A 18 26.000 -11.466 2.644 1.00 56.49 +ATOM 132 N VAL A 19 22.908 -10.437 0.694 1.00 42.31 +ATOM 133 CA VAL A 19 22.647 -10.299 -0.726 1.00 41.53 +ATOM 134 C VAL A 19 23.198 -8.943 -1.120 1.00 44.52 +ATOM 135 O VAL A 19 22.785 -7.920 -0.575 1.00 43.23 +ATOM 136 CB VAL A 19 21.137 -10.401 -1.043 1.00 44.90 +ATOM 137 CG1 VAL A 19 20.853 -9.923 -2.464 1.00 44.32 +ATOM 138 CG2 VAL A 19 20.642 -11.833 -0.841 1.00 44.74 +ATOM 139 N ASN A 20 24.159 -8.946 -2.038 1.00 41.54 +ATOM 140 CA ASN A 20 24.775 -7.712 -2.501 1.00 41.66 +ATOM 141 C ASN A 20 25.340 -6.894 -1.343 1.00 45.80 +ATOM 142 O ASN A 20 25.273 -5.665 -1.356 1.00 45.29 +ATOM 143 CB ASN A 20 23.767 -6.875 -3.292 1.00 41.61 +ATOM 144 CG ASN A 20 23.730 -7.242 -4.760 1.00 58.47 +ATOM 145 OD1 ASN A 20 23.632 -8.418 -5.111 1.00 48.51 +ATOM 146 ND2 ASN A 20 23.782 -6.234 -5.626 1.00 49.44 +ATOM 147 N GLY A 21 25.887 -7.579 -0.342 1.00 42.61 +ATOM 148 CA GLY A 21 26.489 -6.933 0.812 1.00 42.77 +ATOM 149 C GLY A 21 25.549 -6.640 1.966 1.00 48.86 +ATOM 150 O GLY A 21 25.998 -6.294 3.062 1.00 48.33 +ATOM 151 N TYR A 22 24.246 -6.779 1.733 1.00 47.18 +ATOM 152 CA TYR A 22 23.262 -6.505 2.774 1.00 47.90 +ATOM 153 C TYR A 22 22.939 -7.740 3.600 1.00 51.12 +ATOM 154 O TYR A 22 22.484 -8.754 3.065 1.00 50.93 +ATOM 155 CB TYR A 22 21.983 -5.914 2.180 1.00 50.52 +ATOM 156 CG TYR A 22 21.063 -5.290 3.205 1.00 54.39 +ATOM 157 CD1 TYR A 22 21.158 -3.941 3.524 1.00 56.77 +ATOM 158 CD2 TYR A 22 20.090 -6.047 3.847 1.00 55.85 +ATOM 159 CE1 TYR A 22 20.309 -3.361 4.455 1.00 57.96 +ATOM 160 CE2 TYR A 22 19.234 -5.475 4.777 1.00 57.22 +ATOM 161 CZ TYR A 22 19.348 -4.130 5.075 1.00 66.17 +ATOM 162 OH TYR A 22 18.505 -3.555 6.002 1.00 69.80 +ATOM 163 N GLN A 23 23.166 -7.643 4.907 1.00 46.23 +ATOM 164 CA GLN A 23 22.898 -8.748 5.817 1.00 45.66 +ATOM 165 C GLN A 23 21.434 -8.789 6.226 1.00 49.08 +ATOM 166 O GLN A 23 20.774 -7.757 6.327 1.00 48.73 +ATOM 167 CB GLN A 23 23.784 -8.648 7.058 1.00 47.13 +ATOM 168 CG GLN A 23 23.313 -7.617 8.069 1.00 61.12 +ATOM 169 CD GLN A 23 23.798 -6.223 7.737 1.00 76.98 +ATOM 170 OE1 GLN A 23 24.397 -5.998 6.686 1.00 73.50 +ATOM 171 NE2 GLN A 23 23.547 -5.278 8.639 1.00 64.87 +ATOM 172 N PHE A 24 20.932 -9.992 6.468 1.00 45.41 +ATOM 173 CA PHE A 24 19.545 -10.173 6.861 1.00 44.73 +ATOM 174 C PHE A 24 19.390 -11.513 7.558 1.00 48.04 +ATOM 175 O PHE A 24 20.324 -12.308 7.604 1.00 47.66 +ATOM 176 CB PHE A 24 18.650 -10.139 5.621 1.00 46.51 +ATOM 177 CG PHE A 24 18.987 -11.198 4.609 1.00 47.84 +ATOM 178 CD1 PHE A 24 19.939 -10.961 3.631 1.00 50.86 +ATOM 179 CD2 PHE A 24 18.320 -12.410 4.611 1.00 49.19 +ATOM 180 CE1 PHE A 24 20.230 -11.921 2.683 1.00 51.58 +ATOM 181 CE2 PHE A 24 18.613 -13.377 3.670 1.00 51.91 +ATOM 182 CZ PHE A 24 19.570 -13.136 2.710 1.00 50.13 +ATOM 183 N LYS A 25 18.198 -11.762 8.086 1.00 44.51 +ATOM 184 CA LYS A 25 17.896 -13.016 8.760 1.00 43.83 +ATOM 185 C LYS A 25 16.401 -13.273 8.676 1.00 46.71 +ATOM 186 O LYS A 25 15.596 -12.358 8.846 1.00 45.89 +ATOM 187 CB LYS A 25 18.350 -12.984 10.221 1.00 46.47 +ATOM 188 CG LYS A 25 18.163 -14.309 10.946 1.00 59.65 +ATOM 189 CD LYS A 25 18.275 -14.146 12.456 1.00 65.78 +ATOM 190 CE LYS A 25 17.450 -15.196 13.186 1.00 67.57 +ATOM 191 NZ LYS A 25 17.694 -15.174 14.657 1.00 72.68 +ATOM 192 N CYS A 26 16.041 -14.517 8.380 1.00 43.03 +ATOM 193 CA CYS A 26 14.645 -14.906 8.249 1.00 42.59 +ATOM 194 C CYS A 26 14.331 -16.104 9.130 1.00 46.08 +ATOM 195 O CYS A 26 15.165 -16.989 9.306 1.00 45.18 +ATOM 196 CB CYS A 26 14.335 -15.286 6.796 1.00 42.70 +ATOM 197 SG CYS A 26 14.239 -13.914 5.645 1.00 46.51 +ATOM 198 N THR A 27 13.096 -16.155 9.619 1.00 43.60 +ATOM 199 CA THR A 27 12.614 -17.285 10.409 1.00 43.32 +ATOM 200 C THR A 27 11.240 -17.676 9.872 1.00 46.56 +ATOM 201 O THR A 27 10.495 -16.828 9.379 1.00 46.01 +ATOM 202 CB THR A 27 12.551 -16.950 11.915 1.00 52.85 +ATOM 203 OG1 THR A 27 11.577 -15.922 12.140 1.00 52.63 +ATOM 204 CG2 THR A 27 13.906 -16.483 12.415 1.00 50.89 +ATOM 205 N GLY A 28 10.909 -18.960 9.948 1.00 43.13 +ATOM 206 CA GLY A 28 9.632 -19.435 9.452 1.00 43.02 +ATOM 207 C GLY A 28 9.251 -20.821 9.934 1.00 46.93 +ATOM 208 O GLY A 28 10.087 -21.582 10.422 1.00 46.10 +ATOM 209 N GLU A 29 7.973 -21.149 9.776 1.00 44.14 +ATOM 210 CA GLU A 29 7.450 -22.447 10.185 1.00 44.01 +ATOM 211 C GLU A 29 6.250 -22.792 9.310 1.00 47.05 +ATOM 212 O GLU A 29 5.646 -21.918 8.693 1.00 46.09 +ATOM 213 CB GLU A 29 7.032 -22.418 11.661 1.00 45.33 +ATOM 214 CG GLU A 29 8.062 -23.028 12.619 1.00 53.94 +ATOM 215 CD GLU A 29 7.913 -22.523 14.047 1.00 71.68 +ATOM 216 OE1 GLU A 29 8.130 -21.313 14.277 1.00 57.51 +ATOM 217 OE2 GLU A 29 7.576 -23.335 14.939 1.00 66.92 +ATOM 218 N GLY A 30 5.904 -24.070 9.257 1.00 43.65 +ATOM 219 CA GLY A 30 4.782 -24.495 8.454 1.00 43.08 +ATOM 220 C GLY A 30 4.475 -25.964 8.605 1.00 45.62 +ATOM 221 O GLY A 30 4.841 -26.596 9.593 1.00 44.29 +ATOM 222 N ASP A 31 3.792 -26.502 7.604 1.00 42.16 +ATOM 223 CA ASP A 31 3.398 -27.896 7.599 1.00 42.13 +ATOM 224 C ASP A 31 2.992 -28.282 6.185 1.00 45.15 +ATOM 225 O ASP A 31 2.941 -27.443 5.282 1.00 44.13 +ATOM 226 CB ASP A 31 2.199 -28.088 8.528 1.00 44.37 +ATOM 227 CG ASP A 31 0.974 -27.333 8.054 1.00 53.76 +ATOM 228 OD1 ASP A 31 0.877 -26.121 8.338 1.00 54.36 +ATOM 229 OD2 ASP A 31 0.086 -27.957 7.434 1.00 61.05 +ATOM 230 N GLY A 32 2.665 -29.550 6.006 1.00 41.19 +ATOM 231 CA GLY A 32 2.230 -30.038 4.718 1.00 40.63 +ATOM 232 C GLY A 32 2.028 -31.529 4.772 1.00 42.94 +ATOM 233 O GLY A 32 2.150 -32.149 5.827 1.00 42.48 +ATOM 234 N ASN A 33 1.716 -32.102 3.620 1.00 39.33 +ATOM 235 CA ASN A 33 1.544 -33.536 3.493 1.00 39.27 +ATOM 236 C ASN A 33 2.674 -34.033 2.603 1.00 44.41 +ATOM 237 O ASN A 33 2.621 -33.902 1.382 1.00 44.72 +ATOM 238 CB ASN A 33 0.185 -33.862 2.873 1.00 38.52 +ATOM 239 CG ASN A 33 -0.117 -35.338 2.902 1.00 49.80 +ATOM 240 OD1 ASN A 33 0.720 -36.154 2.520 1.00 42.81 +ATOM 241 ND2 ASN A 33 -1.288 -35.698 3.414 1.00 39.10 +ATOM 242 N PRO A 34 3.748 -34.545 3.216 1.00 41.22 +ATOM 243 CA PRO A 34 4.941 -35.007 2.497 1.00 40.90 +ATOM 244 C PRO A 34 4.630 -35.984 1.366 1.00 43.54 +ATOM 245 O PRO A 34 5.372 -36.066 0.384 1.00 42.59 +ATOM 246 CB PRO A 34 5.751 -35.715 3.592 1.00 42.45 +ATOM 247 CG PRO A 34 5.308 -35.078 4.857 1.00 46.87 +ATOM 248 CD PRO A 34 3.846 -34.802 4.663 1.00 42.64 +ATOM 249 N TYR A 35 3.544 -36.735 1.516 1.00 38.53 +ATOM 250 CA TYR A 35 3.175 -37.741 0.527 1.00 37.78 +ATOM 251 C TYR A 35 2.331 -37.236 -0.640 1.00 41.94 +ATOM 252 O TYR A 35 2.365 -37.812 -1.727 1.00 40.75 +ATOM 253 CB TYR A 35 2.560 -38.965 1.204 1.00 38.24 +ATOM 254 CG TYR A 35 3.492 -39.570 2.227 1.00 39.18 +ATOM 255 CD1 TYR A 35 3.372 -39.259 3.575 1.00 40.71 +ATOM 256 CD2 TYR A 35 4.552 -40.379 1.834 1.00 39.75 +ATOM 257 CE1 TYR A 35 4.250 -39.773 4.506 1.00 41.27 +ATOM 258 CE2 TYR A 35 5.442 -40.895 2.763 1.00 40.12 +ATOM 259 CZ TYR A 35 5.284 -40.592 4.095 1.00 45.82 +ATOM 260 OH TYR A 35 6.164 -41.101 5.019 1.00 44.64 +ATOM 261 N MET A 36 1.596 -36.149 -0.414 1.00 39.92 +ATOM 262 CA MET A 36 0.785 -35.531 -1.460 1.00 40.77 +ATOM 263 C MET A 36 1.653 -34.482 -2.148 1.00 45.43 +ATOM 264 O MET A 36 1.278 -33.930 -3.183 1.00 44.96 +ATOM 265 CB MET A 36 -0.449 -34.846 -0.866 1.00 43.35 +ATOM 266 CG MET A 36 -1.366 -35.749 -0.049 1.00 47.23 +ATOM 267 SD MET A 36 -1.750 -37.276 -0.944 1.00 51.60 +ATOM 268 CE MET A 36 -0.704 -38.453 -0.065 1.00 48.05 +ATOM 269 N GLY A 37 2.805 -34.200 -1.543 1.00 41.58 +ATOM 270 CA GLY A 37 3.755 -33.228 -2.055 1.00 41.48 +ATOM 271 C GLY A 37 3.313 -31.783 -1.951 1.00 45.03 +ATOM 272 O GLY A 37 3.652 -30.965 -2.802 1.00 44.01 +ATOM 273 N THR A 38 2.563 -31.464 -0.901 1.00 42.58 +ATOM 274 CA THR A 38 2.049 -30.107 -0.708 1.00 42.62 +ATOM 275 C THR A 38 2.720 -29.407 0.469 1.00 46.43 +ATOM 276 O THR A 38 3.056 -30.042 1.467 1.00 45.84 +ATOM 277 CB THR A 38 0.519 -30.108 -0.573 1.00 48.80 +ATOM 278 OG1 THR A 38 0.071 -28.786 -0.251 1.00 45.21 +ATOM 279 CG2 THR A 38 0.090 -31.065 0.539 1.00 48.36 +ATOM 280 N GLN A 39 2.894 -28.094 0.351 1.00 42.93 +ATOM 281 CA GLN A 39 3.592 -27.326 1.374 1.00 42.56 +ATOM 282 C GLN A 39 3.128 -25.888 1.530 1.00 45.85 +ATOM 283 O GLN A 39 2.904 -25.190 0.543 1.00 45.05 +ATOM 284 CB GLN A 39 5.065 -27.264 1.002 1.00 43.71 +ATOM 285 CG GLN A 39 5.897 -26.395 1.879 1.00 50.73 +ATOM 286 CD GLN A 39 7.285 -26.942 1.991 1.00 49.52 +ATOM 287 OE1 GLN A 39 8.230 -26.365 1.459 1.00 44.01 +ATOM 288 NE2 GLN A 39 7.443 -27.971 2.804 1.00 34.08 +ATOM 289 N THR A 40 3.107 -25.421 2.774 1.00 42.85 +ATOM 290 CA THR A 40 2.769 -24.037 3.082 1.00 43.16 +ATOM 291 C THR A 40 3.659 -23.534 4.216 1.00 48.73 +ATOM 292 O THR A 40 3.893 -24.243 5.197 1.00 48.27 +ATOM 293 CB THR A 40 1.271 -23.857 3.386 1.00 51.29 +ATOM 294 OG1 THR A 40 0.495 -24.411 2.313 1.00 52.05 +ATOM 295 CG2 THR A 40 0.938 -22.379 3.528 1.00 48.13 +ATOM 296 N MET A 41 4.168 -22.314 4.072 1.00 46.99 +ATOM 297 CA MET A 41 5.088 -21.749 5.056 1.00 46.97 +ATOM 298 C MET A 41 4.870 -20.252 5.294 1.00 49.97 +ATOM 299 O MET A 41 4.571 -19.499 4.368 1.00 49.28 +ATOM 300 CB MET A 41 6.528 -21.990 4.578 1.00 49.33 +ATOM 301 CG MET A 41 7.589 -22.033 5.658 1.00 52.93 +ATOM 302 SD MET A 41 9.250 -22.012 4.928 1.00 57.12 +ATOM 303 CE MET A 41 9.416 -23.713 4.385 1.00 53.85 +ATOM 304 N ARG A 42 5.038 -19.830 6.544 1.00 46.26 +ATOM 305 CA ARG A 42 4.924 -18.420 6.916 1.00 45.53 +ATOM 306 C ARG A 42 6.331 -17.983 7.302 1.00 48.22 +ATOM 307 O ARG A 42 6.977 -18.632 8.120 1.00 47.97 +ATOM 308 CB ARG A 42 3.996 -18.250 8.127 1.00 45.63 +ATOM 309 CG ARG A 42 2.632 -17.652 7.808 1.00 52.90 +ATOM 310 CD ARG A 42 1.539 -18.710 7.827 1.00 58.33 +ATOM 311 NE ARG A 42 0.226 -18.163 7.499 1.00 59.28 +ATOM 312 CZ ARG A 42 -0.806 -18.898 7.097 1.00 69.91 +ATOM 313 NH1 ARG A 42 -0.674 -20.212 6.977 1.00 60.32 +ATOM 314 NH2 ARG A 42 -1.967 -18.320 6.815 1.00 47.67 +ATOM 315 N ILE A 43 6.818 -16.907 6.696 1.00 44.24 +ATOM 316 CA ILE A 43 8.173 -16.441 6.974 1.00 43.73 +ATOM 317 C ILE A 43 8.223 -14.970 7.375 1.00 46.77 +ATOM 318 O ILE A 43 7.462 -14.148 6.862 1.00 45.46 +ATOM 319 CB ILE A 43 9.130 -16.737 5.789 1.00 46.84 +ATOM 320 CG1 ILE A 43 8.957 -18.180 5.300 1.00 47.49 +ATOM 321 CG2 ILE A 43 10.576 -16.497 6.194 1.00 47.16 +ATOM 322 CD1 ILE A 43 9.066 -18.340 3.796 1.00 51.48 +ATOM 323 N LYS A 44 9.132 -14.646 8.290 1.00 43.65 +ATOM 324 CA LYS A 44 9.316 -13.264 8.731 1.00 43.80 +ATOM 325 C LYS A 44 10.788 -12.853 8.655 1.00 47.90 +ATOM 326 O LYS A 44 11.681 -13.616 9.025 1.00 46.40 +ATOM 327 CB LYS A 44 8.810 -13.072 10.165 1.00 46.38 +ATOM 328 CG LYS A 44 8.684 -11.623 10.612 1.00 55.05 +ATOM 329 CD LYS A 44 7.334 -11.038 10.209 1.00 61.83 +ATOM 330 CE LYS A 44 6.263 -11.357 11.245 1.00 71.77 +ATOM 331 NZ LYS A 44 6.506 -10.671 12.549 1.00 79.75 +ATOM 332 N VAL A 45 11.029 -11.636 8.177 1.00 46.29 +ATOM 333 CA VAL A 45 12.382 -11.098 8.103 1.00 46.62 +ATOM 334 C VAL A 45 12.684 -10.490 9.468 1.00 51.42 +ATOM 335 O VAL A 45 12.347 -9.334 9.729 1.00 50.86 +ATOM 336 CB VAL A 45 12.511 -10.044 6.983 1.00 50.75 +ATOM 337 CG1 VAL A 45 13.946 -9.547 6.879 1.00 50.60 +ATOM 338 CG2 VAL A 45 12.036 -10.614 5.649 1.00 50.52 +ATOM 339 N VAL A 46 13.276 -11.292 10.348 1.00 48.78 +ATOM 340 CA VAL A 46 13.581 -10.857 11.708 1.00 48.79 +ATOM 341 C VAL A 46 14.785 -9.921 11.812 1.00 54.53 +ATOM 342 O VAL A 46 15.049 -9.367 12.877 1.00 54.78 +ATOM 343 CB VAL A 46 13.717 -12.063 12.661 1.00 52.09 +ATOM 344 CG1 VAL A 46 12.445 -12.895 12.650 1.00 51.60 +ATOM 345 CG2 VAL A 46 14.916 -12.920 12.275 1.00 51.83 +ATOM 346 N GLU A 47 15.513 -9.750 10.712 1.00 51.77 +ATOM 347 CA GLU A 47 16.697 -8.891 10.702 1.00 51.91 +ATOM 348 C GLU A 47 17.000 -8.402 9.289 1.00 56.66 +ATOM 349 O GLU A 47 16.821 -9.138 8.319 1.00 55.74 +ATOM 350 CB GLU A 47 17.914 -9.650 11.237 1.00 53.15 +ATOM 351 CG GLU A 47 19.157 -8.807 11.433 1.00 60.84 +ATOM 352 CD GLU A 47 18.897 -7.593 12.308 1.00 77.55 +ATOM 353 OE1 GLU A 47 18.721 -7.768 13.529 1.00 69.93 +ATOM 354 OE2 GLU A 47 18.869 -6.464 11.774 1.00 71.55 +ATOM 355 N GLY A 48 17.483 -7.168 9.182 1.00 54.02 +ATOM 356 CA GLY A 48 17.818 -6.581 7.899 1.00 54.21 +ATOM 357 C GLY A 48 16.592 -6.190 7.102 1.00 59.00 +ATOM 358 O GLY A 48 16.705 -5.645 6.002 1.00 58.96 +ATOM 359 N GLY A 49 15.414 -6.480 7.647 1.00 55.89 +ATOM 360 CA GLY A 49 14.158 -6.149 6.996 1.00 55.70 +ATOM 361 C GLY A 49 13.821 -4.684 7.197 1.00 59.22 +ATOM 362 O GLY A 49 14.110 -4.114 8.247 1.00 59.20 +ATOM 363 N PRO A 50 13.214 -4.044 6.185 1.00 55.24 +ATOM 364 CA PRO A 50 12.800 -4.586 4.888 1.00 54.67 +ATOM 365 C PRO A 50 13.978 -4.814 3.953 1.00 56.59 +ATOM 366 O PRO A 50 14.823 -3.939 3.777 1.00 56.11 +ATOM 367 CB PRO A 50 11.884 -3.491 4.319 1.00 56.71 +ATOM 368 CG PRO A 50 11.022 -3.008 5.475 1.00 61.40 +ATOM 369 CD PRO A 50 11.921 -2.727 6.633 1.00 56.81 +ATOM 370 N LEU A 51 14.016 -5.991 3.339 1.00 51.87 +ATOM 371 CA LEU A 51 15.094 -6.351 2.429 1.00 50.96 +ATOM 372 C LEU A 51 15.140 -5.452 1.197 1.00 53.73 +ATOM 373 O LEU A 51 14.110 -5.165 0.586 1.00 52.90 +ATOM 374 CB LEU A 51 14.969 -7.816 2.012 1.00 50.94 +ATOM 375 CG LEU A 51 14.834 -8.797 3.176 1.00 55.80 +ATOM 376 CD1 LEU A 51 14.778 -10.234 2.684 1.00 56.09 +ATOM 377 CD2 LEU A 51 15.954 -8.604 4.188 1.00 57.83 +ATOM 378 N PRO A 52 16.349 -5.008 0.815 1.00 48.99 +ATOM 379 CA PRO A 52 16.609 -4.153 -0.346 1.00 48.02 +ATOM 380 C PRO A 52 16.614 -4.944 -1.655 1.00 49.64 +ATOM 381 O PRO A 52 17.094 -4.467 -2.681 1.00 49.45 +ATOM 382 CB PRO A 52 18.001 -3.584 -0.055 1.00 49.93 +ATOM 383 CG PRO A 52 18.744 -4.708 0.586 1.00 54.59 +ATOM 384 CD PRO A 52 17.708 -5.500 1.317 1.00 50.39 +ATOM 385 N PHE A 53 16.059 -6.149 -1.615 1.00 45.01 +ATOM 386 CA PHE A 53 15.961 -6.999 -2.802 1.00 44.10 +ATOM 387 C PHE A 53 14.656 -7.786 -2.738 1.00 47.62 +ATOM 388 O PHE A 53 14.039 -7.888 -1.680 1.00 47.67 +ATOM 389 CB PHE A 53 17.152 -7.960 -2.887 1.00 45.41 +ATOM 390 CG PHE A 53 17.294 -8.855 -1.688 1.00 46.59 +ATOM 391 CD1 PHE A 53 16.604 -10.053 -1.616 1.00 49.33 +ATOM 392 CD2 PHE A 53 18.102 -8.487 -0.626 1.00 48.61 +ATOM 393 CE1 PHE A 53 16.720 -10.869 -0.507 1.00 50.35 +ATOM 394 CE2 PHE A 53 18.222 -9.300 0.491 1.00 51.57 +ATOM 395 CZ PHE A 53 17.538 -10.496 0.546 1.00 49.68 +ATOM 396 N ALA A 54 14.241 -8.352 -3.866 1.00 43.27 +ATOM 397 CA ALA A 54 12.994 -9.111 -3.912 1.00 42.23 +ATOM 398 C ALA A 54 13.075 -10.437 -3.156 1.00 44.30 +ATOM 399 O ALA A 54 14.014 -11.212 -3.335 1.00 43.40 +ATOM 400 CB ALA A 54 12.558 -9.334 -5.352 1.00 42.81 +ATOM 401 N PHE A 55 12.074 -10.692 -2.316 1.00 39.51 +ATOM 402 CA PHE A 55 12.007 -11.923 -1.535 1.00 38.67 +ATOM 403 C PHE A 55 11.969 -13.155 -2.443 1.00 40.78 +ATOM 404 O PHE A 55 12.405 -14.238 -2.058 1.00 39.71 +ATOM 405 CB PHE A 55 10.769 -11.898 -0.635 1.00 40.62 +ATOM 406 CG PHE A 55 10.732 -13.004 0.376 1.00 42.21 +ATOM 407 CD1 PHE A 55 11.160 -12.787 1.675 1.00 44.94 +ATOM 408 CD2 PHE A 55 10.261 -14.263 0.029 1.00 44.62 +ATOM 409 CE1 PHE A 55 11.127 -13.806 2.607 1.00 45.98 +ATOM 410 CE2 PHE A 55 10.225 -15.285 0.956 1.00 47.25 +ATOM 411 CZ PHE A 55 10.655 -15.058 2.246 1.00 45.18 +ATOM 412 N ASP A 56 11.463 -12.974 -3.660 1.00 36.09 +ATOM 413 CA ASP A 56 11.369 -14.064 -4.624 1.00 35.44 +ATOM 414 C ASP A 56 12.673 -14.854 -4.771 1.00 39.31 +ATOM 415 O ASP A 56 12.656 -16.084 -4.876 1.00 38.63 +ATOM 416 CB ASP A 56 10.929 -13.530 -5.990 1.00 36.54 +ATOM 417 CG ASP A 56 9.425 -13.519 -6.152 1.00 38.78 +ATOM 418 OD1 ASP A 56 8.909 -12.618 -6.850 1.00 38.51 +ATOM 419 OD2 ASP A 56 8.760 -14.401 -5.566 1.00 40.72 +ATOM 420 N ILE A 57 13.798 -14.145 -4.789 1.00 36.30 +ATOM 421 CA ILE A 57 15.101 -14.792 -4.944 1.00 36.32 +ATOM 422 C ILE A 57 15.413 -15.784 -3.830 1.00 40.06 +ATOM 423 O ILE A 57 16.286 -16.639 -3.977 1.00 39.62 +ATOM 424 CB ILE A 57 16.246 -13.769 -5.147 1.00 39.27 +ATOM 425 CG1 ILE A 57 16.433 -12.894 -3.905 1.00 39.54 +ATOM 426 CG2 ILE A 57 16.000 -12.929 -6.386 1.00 39.80 +ATOM 427 CD1 ILE A 57 17.888 -12.550 -3.616 1.00 44.10 +ATOM 428 N LEU A 58 14.685 -15.674 -2.723 1.00 37.04 +ATOM 429 CA LEU A 58 14.877 -16.560 -1.577 1.00 37.08 +ATOM 430 C LEU A 58 13.847 -17.689 -1.557 1.00 42.61 +ATOM 431 O LEU A 58 13.941 -18.612 -0.750 1.00 41.65 +ATOM 432 CB LEU A 58 14.774 -15.767 -0.270 1.00 36.87 +ATOM 433 CG LEU A 58 16.055 -15.175 0.324 1.00 40.84 +ATOM 434 CD1 LEU A 58 16.807 -14.405 -0.741 1.00 41.32 +ATOM 435 CD2 LEU A 58 15.737 -14.277 1.509 1.00 42.11 +ATOM 436 N ALA A 59 12.858 -17.598 -2.441 1.00 40.56 +ATOM 437 CA ALA A 59 11.767 -18.568 -2.489 1.00 40.69 +ATOM 438 C ALA A 59 12.152 -20.047 -2.484 1.00 44.35 +ATOM 439 O ALA A 59 11.688 -20.806 -1.633 1.00 43.84 +ATOM 440 CB ALA A 59 10.808 -18.252 -3.634 1.00 41.52 +ATOM 441 N THR A 60 12.981 -20.454 -3.441 1.00 40.79 +ATOM 442 CA THR A 60 13.387 -21.850 -3.570 1.00 40.79 +ATOM 443 C THR A 60 14.393 -22.326 -2.530 1.00 44.43 +ATOM 444 O THR A 60 14.813 -23.481 -2.556 1.00 44.54 +ATOM 445 CB THR A 60 13.885 -22.157 -4.985 1.00 50.29 +ATOM 446 OG1 THR A 60 15.022 -21.336 -5.275 1.00 50.23 +ATOM 447 CG2 THR A 60 12.789 -21.878 -5.999 1.00 48.93 +ATOM 448 N SER A 61 14.783 -21.437 -1.626 1.00 41.45 +ATOM 449 CA SER A 61 15.731 -21.776 -0.570 1.00 41.37 +ATOM 450 C SER A 61 15.001 -22.211 0.701 1.00 43.90 +ATOM 451 O SER A 61 15.574 -22.877 1.558 1.00 43.60 +ATOM 452 CB SER A 61 16.648 -20.589 -0.269 1.00 45.21 +ATOM 453 OG SER A 61 15.976 -19.610 0.502 1.00 53.18 +ATOM 454 N PHE A 62 13.745 -21.802 0.830 1.00 39.73 +ATOM 455 CA PHE A 62 12.919 -22.189 1.974 1.00 43.58 +ATOM 456 C PHE A 62 12.193 -23.456 1.545 1.00 51.65 +ATOM 457 O PHE A 62 11.807 -24.291 2.368 1.00 42.09 +ATOM 458 CB PHE A 62 11.864 -21.112 2.264 1.00 44.78 +ATOM 459 CG PHE A 62 12.424 -19.846 2.837 1.00 45.76 +ATOM 460 CD1 PHE A 62 12.522 -18.704 2.057 1.00 48.50 +ATOM 461 CD2 PHE A 62 12.842 -19.792 4.160 1.00 46.99 +ATOM 462 CE1 PHE A 62 13.038 -17.529 2.581 1.00 49.24 +ATOM 463 CE2 PHE A 62 13.363 -18.629 4.688 1.00 49.62 +ATOM 464 CZ PHE A 62 13.461 -17.493 3.899 1.00 48.05 +ATOM 465 N SER A 66 12.433 -27.599 0.606 1.00 41.03 +ATOM 466 CA SER A 66 11.910 -28.534 1.598 1.00 39.60 +ATOM 467 C SER A 66 11.590 -29.835 0.875 1.00 41.13 +ATOM 468 O SER A 66 10.423 -30.174 0.653 1.00 40.60 +ATOM 469 CB SER A 66 10.646 -27.956 2.241 1.00 42.57 +ATOM 470 OG SER A 66 10.002 -28.916 3.058 1.00 50.33 +ATOM 471 N LYS A 67 12.652 -30.526 0.469 1.00 36.00 +ATOM 472 CA LYS A 67 12.575 -31.742 -0.337 1.00 35.57 +ATOM 473 C LYS A 67 11.773 -32.915 0.221 1.00 38.91 +ATOM 474 O LYS A 67 11.424 -33.835 -0.520 1.00 38.05 +ATOM 475 CB LYS A 67 13.979 -32.198 -0.738 1.00 37.61 +ATOM 476 CG LYS A 67 14.896 -31.057 -1.176 1.00 44.69 +ATOM 477 CD LYS A 67 14.253 -30.198 -2.274 1.00 48.59 +ATOM 478 CE LYS A 67 14.337 -30.872 -3.637 1.00 48.94 +ATOM 479 NZ LYS A 67 14.206 -29.898 -4.761 1.00 47.45 +ATOM 480 N THR A 68 11.497 -32.897 1.520 1.00 35.22 +ATOM 481 CA THR A 68 10.734 -33.970 2.147 1.00 35.50 +ATOM 482 C THR A 68 9.319 -34.033 1.569 1.00 40.00 +ATOM 483 O THR A 68 8.732 -35.106 1.452 1.00 40.44 +ATOM 484 CB THR A 68 10.660 -33.791 3.680 1.00 43.46 +ATOM 485 OG1 THR A 68 11.979 -33.678 4.223 1.00 44.12 +ATOM 486 CG2 THR A 68 9.955 -34.976 4.312 1.00 41.82 +ATOM 487 N PHE A 69 8.775 -32.868 1.240 1.00 36.18 +ATOM 488 CA PHE A 69 7.426 -32.763 0.706 1.00 36.40 +ATOM 489 C PHE A 69 7.361 -32.895 -0.816 1.00 40.94 +ATOM 490 O PHE A 69 7.073 -31.928 -1.521 1.00 40.83 +ATOM 491 CB PHE A 69 6.773 -31.453 1.158 1.00 37.83 +ATOM 492 CG PHE A 69 6.688 -31.297 2.652 1.00 38.80 +ATOM 493 CD1 PHE A 69 7.804 -30.925 3.390 1.00 41.75 +ATOM 494 CD2 PHE A 69 5.485 -31.500 3.318 1.00 40.49 +ATOM 495 CE1 PHE A 69 7.722 -30.755 4.767 1.00 42.72 +ATOM 496 CE2 PHE A 69 5.397 -31.348 4.699 1.00 43.26 +ATOM 497 CZ PHE A 69 6.514 -30.970 5.425 1.00 41.54 +ATOM 498 N ILE A 70 7.615 -34.101 -1.311 1.00 37.42 +ATOM 499 CA ILE A 70 7.554 -34.380 -2.741 1.00 37.01 +ATOM 500 C ILE A 70 6.790 -35.679 -2.965 1.00 41.19 +ATOM 501 O ILE A 70 7.160 -36.723 -2.429 1.00 40.95 +ATOM 502 CB ILE A 70 8.962 -34.458 -3.371 1.00 39.92 +ATOM 503 CG1 ILE A 70 9.683 -33.112 -3.260 1.00 40.10 +ATOM 504 CG2 ILE A 70 8.874 -34.900 -4.829 1.00 39.31 +ATOM 505 CD1 ILE A 70 11.120 -33.159 -3.725 1.00 45.06 +ATOM 506 N LYS A 71 5.719 -35.617 -3.747 1.00 38.51 +ATOM 507 CA LYS A 71 4.930 -36.815 -4.031 1.00 38.92 +ATOM 508 C LYS A 71 5.726 -37.789 -4.895 1.00 44.71 +ATOM 509 O LYS A 71 6.395 -37.383 -5.844 1.00 44.21 +ATOM 510 CB LYS A 71 3.614 -36.457 -4.725 1.00 40.27 +ATOM 511 CG LYS A 71 2.689 -37.644 -4.909 1.00 50.88 +ATOM 512 CD LYS A 71 1.269 -37.205 -5.214 1.00 58.99 +ATOM 513 CE LYS A 71 1.094 -36.919 -6.694 1.00 65.67 +ATOM 514 NZ LYS A 71 -0.286 -37.240 -7.154 1.00 76.41 +ATOM 515 N HIS A 72 5.654 -39.073 -4.565 1.00 43.21 +ATOM 516 CA HIS A 72 6.386 -40.081 -5.321 1.00 44.28 +ATOM 517 C HIS A 72 5.504 -41.204 -5.849 1.00 52.07 +ATOM 518 O HIS A 72 4.704 -41.783 -5.113 1.00 52.43 +ATOM 519 CB HIS A 72 7.536 -40.658 -4.490 1.00 44.54 +ATOM 520 CG HIS A 72 8.803 -39.868 -4.585 1.00 47.55 +ATOM 521 ND1 HIS A 72 10.001 -40.427 -4.976 1.00 48.96 +ATOM 522 CD2 HIS A 72 9.062 -38.563 -4.332 1.00 48.81 +ATOM 523 CE1 HIS A 72 10.941 -39.498 -4.967 1.00 48.26 +ATOM 524 NE2 HIS A 72 10.397 -38.359 -4.578 1.00 48.53 +ATOM 525 N THR A 73 5.659 -41.510 -7.132 1.00 50.89 +ATOM 526 CA THR A 73 4.909 -42.594 -7.751 1.00 51.64 +ATOM 527 C THR A 73 5.732 -43.868 -7.607 1.00 56.04 +ATOM 528 O THR A 73 6.787 -43.862 -6.970 1.00 55.93 +ATOM 529 CB THR A 73 4.606 -42.296 -9.230 1.00 63.15 +ATOM 530 OG1 THR A 73 3.759 -43.321 -9.762 1.00 64.13 +ATOM 531 CG2 THR A 73 5.893 -42.232 -10.038 1.00 63.61 +ATOM 532 N LYS A 74 5.259 -44.956 -8.202 1.00 52.30 +ATOM 533 CA LYS A 74 5.981 -46.215 -8.131 1.00 51.85 +ATOM 534 C LYS A 74 7.110 -46.206 -9.151 1.00 55.05 +ATOM 535 O LYS A 74 6.926 -45.763 -10.287 1.00 55.17 +ATOM 536 CB LYS A 74 5.039 -47.393 -8.391 1.00 54.64 +ATOM 537 CG LYS A 74 4.065 -47.167 -9.538 1.00 72.32 +ATOM 538 CD LYS A 74 2.695 -46.750 -9.029 1.00 84.51 +ATOM 539 CE LYS A 74 1.768 -46.371 -10.176 1.00 97.27 +ATOM 540 NZ LYS A 74 0.332 -46.455 -9.785 1.00106.64 +ATOM 541 N GLY A 75 8.280 -46.686 -8.744 1.00 50.45 +ATOM 542 CA GLY A 75 9.434 -46.738 -9.621 1.00 49.88 +ATOM 543 C GLY A 75 10.463 -45.670 -9.303 1.00 53.43 +ATOM 544 O GLY A 75 11.584 -45.714 -9.811 1.00 53.53 +ATOM 545 N ILE A 76 10.082 -44.705 -8.470 1.00 48.90 +ATOM 546 CA ILE A 76 10.984 -43.624 -8.081 1.00 48.52 +ATOM 547 C ILE A 76 11.249 -43.623 -6.577 1.00 50.69 +ATOM 548 O ILE A 76 10.491 -43.042 -5.807 1.00 49.64 +ATOM 549 CB ILE A 76 10.469 -42.241 -8.545 1.00 51.56 +ATOM 550 CG1 ILE A 76 10.275 -42.209 -10.063 1.00 51.80 +ATOM 551 CG2 ILE A 76 11.429 -41.146 -8.109 1.00 52.11 +ATOM 552 CD1 ILE A 76 9.764 -40.878 -10.588 1.00 53.44 +ATOM 553 N PRO A 77 12.345 -44.265 -6.146 1.00 46.51 +ATOM 554 CA PRO A 77 12.700 -44.302 -4.725 1.00 45.77 +ATOM 555 C PRO A 77 12.789 -42.887 -4.162 1.00 48.26 +ATOM 556 O PRO A 77 13.201 -41.961 -4.859 1.00 48.50 +ATOM 557 CB PRO A 77 14.092 -44.945 -4.733 1.00 47.53 +ATOM 558 CG PRO A 77 14.195 -45.683 -6.056 1.00 52.23 +ATOM 559 CD PRO A 77 12.987 -45.356 -6.895 1.00 47.99 +ATOM 560 N ASP A 78 12.396 -42.724 -2.903 1.00 42.69 +ATOM 561 CA ASP A 78 12.430 -41.418 -2.255 1.00 41.17 +ATOM 562 C ASP A 78 13.770 -41.169 -1.566 1.00 43.45 +ATOM 563 O ASP A 78 14.051 -41.732 -0.505 1.00 43.37 +ATOM 564 CB ASP A 78 11.285 -41.290 -1.253 1.00 42.20 +ATOM 565 CG ASP A 78 10.894 -39.852 -1.003 1.00 45.57 +ATOM 566 OD1 ASP A 78 11.792 -38.984 -1.001 1.00 45.43 +ATOM 567 OD2 ASP A 78 9.693 -39.590 -0.797 1.00 49.11 +ATOM 568 N PHE A 79 14.595 -40.332 -2.187 1.00 38.07 +ATOM 569 CA PHE A 79 15.923 -40.005 -1.668 1.00 37.11 +ATOM 570 C PHE A 79 15.873 -39.278 -0.330 1.00 39.45 +ATOM 571 O PHE A 79 16.690 -39.527 0.552 1.00 36.87 +ATOM 572 CB PHE A 79 16.695 -39.145 -2.682 1.00 38.31 +ATOM 573 CG PHE A 79 18.079 -38.769 -2.233 1.00 39.16 +ATOM 574 CD1 PHE A 79 19.174 -39.550 -2.586 1.00 42.16 +ATOM 575 CD2 PHE A 79 18.292 -37.622 -1.486 1.00 40.55 +ATOM 576 CE1 PHE A 79 20.456 -39.209 -2.167 1.00 42.53 +ATOM 577 CE2 PHE A 79 19.567 -37.277 -1.060 1.00 43.17 +ATOM 578 CZ PHE A 79 20.650 -38.069 -1.405 1.00 41.07 +ATOM 579 N PHE A 80 14.930 -38.351 -0.200 1.00 37.37 +ATOM 580 CA PHE A 80 14.822 -37.540 1.003 1.00 37.49 +ATOM 581 C PHE A 80 14.149 -38.249 2.162 1.00 40.61 +ATOM 582 O PHE A 80 14.680 -38.273 3.271 1.00 39.40 +ATOM 583 CB PHE A 80 14.165 -36.196 0.689 1.00 39.66 +ATOM 584 CG PHE A 80 14.706 -35.546 -0.551 1.00 41.67 +ATOM 585 CD1 PHE A 80 14.043 -35.674 -1.763 1.00 44.84 +ATOM 586 CD2 PHE A 80 15.925 -34.890 -0.526 1.00 44.12 +ATOM 587 CE1 PHE A 80 14.565 -35.121 -2.919 1.00 45.67 +ATOM 588 CE2 PHE A 80 16.449 -34.326 -1.680 1.00 47.21 +ATOM 589 CZ PHE A 80 15.762 -34.438 -2.877 1.00 45.11 +ATOM 590 N LYS A 81 12.999 -38.859 1.896 1.00 37.54 +ATOM 591 CA LYS A 81 12.270 -39.577 2.933 1.00 37.23 +ATOM 592 C LYS A 81 13.094 -40.718 3.547 1.00 41.80 +ATOM 593 O LYS A 81 13.108 -40.899 4.763 1.00 41.30 +ATOM 594 CB LYS A 81 10.912 -40.063 2.410 1.00 38.85 +ATOM 595 CG LYS A 81 9.881 -38.942 2.289 1.00 43.45 +ATOM 596 CD LYS A 81 8.493 -39.462 1.930 1.00 47.37 +ATOM 597 CE LYS A 81 7.547 -38.309 1.606 1.00 43.82 +ATOM 598 NZ LYS A 81 7.906 -37.622 0.327 1.00 42.91 +ATOM 599 N GLN A 82 13.810 -41.454 2.703 1.00 39.12 +ATOM 600 CA GLN A 82 14.655 -42.564 3.154 1.00 39.07 +ATOM 601 C GLN A 82 15.825 -42.091 4.014 1.00 43.47 +ATOM 602 O GLN A 82 16.510 -42.903 4.639 1.00 42.55 +ATOM 603 CB GLN A 82 15.252 -43.285 1.947 1.00 40.21 +ATOM 604 CG GLN A 82 14.393 -44.359 1.335 1.00 52.56 +ATOM 605 CD GLN A 82 15.068 -44.996 0.140 1.00 68.98 +ATOM 606 OE1 GLN A 82 15.206 -46.215 0.062 1.00 65.93 +ATOM 607 NE2 GLN A 82 15.538 -44.165 -0.778 1.00 60.52 +ATOM 608 N SER A 83 16.089 -40.788 3.987 1.00 40.49 +ATOM 609 CA SER A 83 17.230 -40.215 4.694 1.00 40.59 +ATOM 610 C SER A 83 17.075 -40.057 6.207 1.00 45.75 +ATOM 611 O SER A 83 18.064 -39.897 6.923 1.00 45.31 +ATOM 612 CB SER A 83 17.614 -38.871 4.068 1.00 43.76 +ATOM 613 OG SER A 83 16.808 -37.823 4.587 1.00 51.89 +ATOM 614 N PHE A 84 15.840 -40.065 6.692 1.00 43.00 +ATOM 615 CA PHE A 84 15.593 -39.872 8.117 1.00 42.95 +ATOM 616 C PHE A 84 15.786 -41.131 8.962 1.00 47.85 +ATOM 617 O PHE A 84 15.834 -42.244 8.436 1.00 47.55 +ATOM 618 CB PHE A 84 14.228 -39.225 8.338 1.00 44.23 +ATOM 619 CG PHE A 84 14.129 -37.841 7.765 1.00 45.16 +ATOM 620 CD1 PHE A 84 13.558 -37.630 6.521 1.00 47.41 +ATOM 621 CD2 PHE A 84 14.683 -36.759 8.438 1.00 46.46 +ATOM 622 CE1 PHE A 84 13.501 -36.362 5.979 1.00 47.97 +ATOM 623 CE2 PHE A 84 14.635 -35.493 7.900 1.00 48.78 +ATOM 624 CZ PHE A 84 14.038 -35.290 6.672 1.00 47.02 +ATOM 625 N PRO A 85 15.972 -40.965 10.280 1.00 45.40 +ATOM 626 CA PRO A 85 15.962 -39.790 11.161 1.00 45.65 +ATOM 627 C PRO A 85 17.136 -38.833 10.953 1.00 51.00 +ATOM 628 O PRO A 85 17.032 -37.643 11.247 1.00 50.88 +ATOM 629 CB PRO A 85 16.068 -40.417 12.553 1.00 47.18 +ATOM 630 CG PRO A 85 16.840 -41.671 12.327 1.00 51.21 +ATOM 631 CD PRO A 85 16.520 -42.116 10.916 1.00 46.98 +ATOM 632 N GLU A 86 18.258 -39.367 10.482 1.00 48.62 +ATOM 633 CA GLU A 86 19.467 -38.578 10.267 1.00 48.87 +ATOM 634 C GLU A 86 19.234 -37.238 9.571 1.00 52.49 +ATOM 635 O GLU A 86 19.670 -36.191 10.055 1.00 52.59 +ATOM 636 CB GLU A 86 20.501 -39.393 9.491 1.00 50.45 +ATOM 637 CG GLU A 86 21.204 -40.459 10.321 1.00 62.69 +ATOM 638 CD GLU A 86 20.556 -41.823 10.178 1.00 85.10 +ATOM 639 OE1 GLU A 86 21.141 -42.815 10.663 1.00 76.52 +ATOM 640 OE2 GLU A 86 19.463 -41.900 9.578 1.00 81.74 +ATOM 641 N GLY A 87 18.576 -37.275 8.417 1.00 47.48 +ATOM 642 CA GLY A 87 18.322 -36.073 7.648 1.00 46.19 +ATOM 643 C GLY A 87 19.223 -35.996 6.429 1.00 47.51 +ATOM 644 O GLY A 87 19.808 -36.997 6.004 1.00 45.68 +ATOM 645 N PHE A 88 19.348 -34.800 5.868 1.00 42.95 +ATOM 646 CA PHE A 88 20.168 -34.614 4.677 1.00 42.35 +ATOM 647 C PHE A 88 20.577 -33.159 4.499 1.00 45.21 +ATOM 648 O PHE A 88 20.183 -32.288 5.273 1.00 44.52 +ATOM 649 CB PHE A 88 19.422 -35.115 3.431 1.00 44.07 +ATOM 650 CG PHE A 88 18.249 -34.254 3.030 1.00 45.60 +ATOM 651 CD1 PHE A 88 17.003 -34.433 3.617 1.00 48.65 +ATOM 652 CD2 PHE A 88 18.389 -33.274 2.060 1.00 47.22 +ATOM 653 CE1 PHE A 88 15.923 -33.647 3.244 1.00 49.20 +ATOM 654 CE2 PHE A 88 17.312 -32.487 1.685 1.00 49.71 +ATOM 655 CZ PHE A 88 16.081 -32.670 2.281 1.00 47.72 +ATOM 656 N THR A 89 21.394 -32.906 3.485 1.00 41.32 +ATOM 657 CA THR A 89 21.842 -31.552 3.201 1.00 41.06 +ATOM 658 C THR A 89 21.882 -31.371 1.695 1.00 45.12 +ATOM 659 O THR A 89 21.706 -32.324 0.942 1.00 44.95 +ATOM 660 CB THR A 89 23.234 -31.259 3.817 1.00 45.80 +ATOM 661 OG1 THR A 89 23.500 -29.856 3.740 1.00 42.67 +ATOM 662 CG2 THR A 89 24.329 -32.013 3.081 1.00 44.73 +ATOM 663 N TRP A 90 22.117 -30.142 1.260 1.00 42.28 +ATOM 664 CA TRP A 90 22.218 -29.848 -0.157 1.00 42.17 +ATOM 665 C TRP A 90 22.871 -28.493 -0.371 1.00 46.24 +ATOM 666 O TRP A 90 22.815 -27.619 0.494 1.00 45.66 +ATOM 667 CB TRP A 90 20.847 -29.921 -0.844 1.00 40.79 +ATOM 668 CG TRP A 90 19.817 -28.945 -0.322 1.00 41.85 +ATOM 669 CD1 TRP A 90 18.763 -29.230 0.496 1.00 44.81 +ATOM 670 CD2 TRP A 90 19.692 -27.559 -0.667 1.00 41.61 +ATOM 671 NE1 TRP A 90 18.002 -28.103 0.701 1.00 44.56 +ATOM 672 CE2 TRP A 90 18.554 -27.063 0.006 1.00 45.72 +ATOM 673 CE3 TRP A 90 20.432 -26.688 -1.475 1.00 43.02 +ATOM 674 CZ2 TRP A 90 18.147 -25.731 -0.094 1.00 44.98 +ATOM 675 CZ3 TRP A 90 20.030 -25.361 -1.567 1.00 44.56 +ATOM 676 CH2 TRP A 90 18.893 -24.899 -0.888 1.00 45.18 +ATOM 677 N GLU A 91 23.527 -28.345 -1.514 1.00 43.26 +ATOM 678 CA GLU A 91 24.185 -27.098 -1.867 1.00 42.88 +ATOM 679 C GLU A 91 23.725 -26.715 -3.265 1.00 45.64 +ATOM 680 O GLU A 91 23.426 -27.582 -4.091 1.00 44.80 +ATOM 681 CB GLU A 91 25.707 -27.240 -1.816 1.00 44.30 +ATOM 682 CG GLU A 91 26.427 -26.102 -1.107 1.00 56.01 +ATOM 683 CD GLU A 91 27.928 -26.339 -1.011 1.00 77.12 +ATOM 684 OE1 GLU A 91 28.356 -27.123 -0.138 1.00 72.24 +ATOM 685 OE2 GLU A 91 28.680 -25.727 -1.801 1.00 67.61 +ATOM 686 N ARG A 92 23.623 -25.417 -3.518 1.00 40.97 +ATOM 687 CA ARG A 92 23.127 -24.971 -4.801 1.00 40.10 +ATOM 688 C ARG A 92 23.608 -23.583 -5.170 1.00 43.41 +ATOM 689 O ARG A 92 23.743 -22.703 -4.320 1.00 42.83 +ATOM 690 CB ARG A 92 21.598 -25.010 -4.795 1.00 37.95 +ATOM 691 CG ARG A 92 20.939 -24.263 -5.932 1.00 39.39 +ATOM 692 CD ARG A 92 19.467 -24.083 -5.645 1.00 41.99 +ATOM 693 NE ARG A 92 18.786 -25.364 -5.482 1.00 44.75 +ATOM 694 CZ ARG A 92 17.675 -25.533 -4.772 1.00 54.80 +ATOM 695 NH1 ARG A 92 17.129 -24.501 -4.151 1.00 36.51 +ATOM 696 NH2 ARG A 92 17.107 -26.731 -4.689 1.00 49.91 +ATOM 697 N VAL A 93 23.839 -23.399 -6.462 1.00 39.39 +ATOM 698 CA VAL A 93 24.282 -22.131 -7.008 1.00 38.61 +ATOM 699 C VAL A 93 23.278 -21.742 -8.076 1.00 41.42 +ATOM 700 O VAL A 93 23.016 -22.514 -9.002 1.00 40.36 +ATOM 701 CB VAL A 93 25.696 -22.250 -7.617 1.00 42.69 +ATOM 702 CG1 VAL A 93 26.128 -20.929 -8.236 1.00 42.74 +ATOM 703 CG2 VAL A 93 26.695 -22.715 -6.572 1.00 42.41 +ATOM 704 N THR A 94 22.700 -20.555 -7.930 1.00 37.22 +ATOM 705 CA THR A 94 21.749 -20.050 -8.902 1.00 36.19 +ATOM 706 C THR A 94 22.420 -18.906 -9.638 1.00 40.36 +ATOM 707 O THR A 94 23.062 -18.054 -9.019 1.00 39.38 +ATOM 708 CB THR A 94 20.444 -19.571 -8.230 1.00 39.75 +ATOM 709 OG1 THR A 94 19.838 -20.656 -7.519 1.00 38.35 +ATOM 710 CG2 THR A 94 19.470 -19.043 -9.276 1.00 35.28 +ATOM 711 N ARG A 95 22.276 -18.890 -10.959 1.00 36.95 +ATOM 712 CA ARG A 95 22.852 -17.826 -11.768 1.00 36.33 +ATOM 713 C ARG A 95 21.757 -17.139 -12.567 1.00 38.24 +ATOM 714 O ARG A 95 21.029 -17.787 -13.324 1.00 36.83 +ATOM 715 CB ARG A 95 23.916 -18.380 -12.714 1.00 37.05 +ATOM 716 CG ARG A 95 25.001 -19.187 -12.021 1.00 50.62 +ATOM 717 CD ARG A 95 25.959 -18.278 -11.266 1.00 59.60 +ATOM 718 NE ARG A 95 26.920 -17.639 -12.159 1.00 68.33 +ATOM 719 CZ ARG A 95 28.164 -17.324 -11.815 1.00 85.05 +ATOM 720 NH1 ARG A 95 28.600 -17.587 -10.590 1.00 76.74 +ATOM 721 NH2 ARG A 95 28.972 -16.749 -12.693 1.00 70.10 +ATOM 722 N TYR A 96 21.631 -15.831 -12.374 1.00 34.08 +ATOM 723 CA TYR A 96 20.639 -15.051 -13.095 1.00 34.10 +ATOM 724 C TYR A 96 21.250 -14.549 -14.394 1.00 38.62 +ATOM 725 O TYR A 96 22.447 -14.287 -14.458 1.00 38.04 +ATOM 726 CB TYR A 96 20.136 -13.893 -12.234 1.00 35.01 +ATOM 727 CG TYR A 96 19.284 -14.356 -11.071 1.00 35.88 +ATOM 728 CD1 TYR A 96 17.907 -14.514 -11.209 1.00 37.12 +ATOM 729 CD2 TYR A 96 19.862 -14.677 -9.850 1.00 36.42 +ATOM 730 CE1 TYR A 96 17.132 -14.965 -10.159 1.00 36.20 +ATOM 731 CE2 TYR A 96 19.092 -15.124 -8.791 1.00 37.36 +ATOM 732 CZ TYR A 96 17.727 -15.259 -8.947 1.00 42.23 +ATOM 733 OH TYR A 96 16.965 -15.702 -7.889 1.00 41.19 +ATOM 734 N GLU A 97 20.430 -14.453 -15.435 1.00 36.08 +ATOM 735 CA GLU A 97 20.899 -14.026 -16.748 1.00 36.18 +ATOM 736 C GLU A 97 21.430 -12.601 -16.763 1.00 41.70 +ATOM 737 O GLU A 97 22.226 -12.241 -17.630 1.00 40.85 +ATOM 738 CB GLU A 97 19.800 -14.194 -17.805 1.00 37.50 +ATOM 739 CG GLU A 97 18.623 -13.244 -17.635 1.00 45.45 +ATOM 740 CD GLU A 97 17.650 -13.297 -18.802 1.00 57.66 +ATOM 741 OE1 GLU A 97 18.089 -13.563 -19.940 1.00 46.89 +ATOM 742 OE2 GLU A 97 16.446 -13.056 -18.585 1.00 47.26 +ATOM 743 N ASP A 98 20.994 -11.794 -15.802 1.00 39.99 +ATOM 744 CA ASP A 98 21.430 -10.401 -15.737 1.00 40.46 +ATOM 745 C ASP A 98 22.635 -10.169 -14.828 1.00 44.90 +ATOM 746 O ASP A 98 23.045 -9.027 -14.621 1.00 44.68 +ATOM 747 CB ASP A 98 20.272 -9.483 -15.342 1.00 42.49 +ATOM 748 CG ASP A 98 20.022 -8.386 -16.358 1.00 53.28 +ATOM 749 OD1 ASP A 98 19.275 -8.625 -17.336 1.00 52.74 +ATOM 750 OD2 ASP A 98 20.574 -7.281 -16.176 1.00 61.20 +ATOM 751 N GLY A 99 23.203 -11.242 -14.285 1.00 41.50 +ATOM 752 CA GLY A 99 24.389 -11.109 -13.456 1.00 41.42 +ATOM 753 C GLY A 99 24.360 -11.690 -12.054 1.00 44.30 +ATOM 754 O GLY A 99 25.408 -12.049 -11.507 1.00 44.19 +ATOM 755 N GLY A 100 23.178 -11.772 -11.461 1.00 39.50 +ATOM 756 CA GLY A 100 23.036 -12.289 -10.112 1.00 39.08 +ATOM 757 C GLY A 100 23.515 -13.714 -9.885 1.00 42.84 +ATOM 758 O GLY A 100 23.366 -14.591 -10.736 1.00 41.61 +ATOM 759 N VAL A 101 24.080 -13.944 -8.705 1.00 39.88 +ATOM 760 CA VAL A 101 24.546 -15.268 -8.307 1.00 38.97 +ATOM 761 C VAL A 101 24.100 -15.501 -6.871 1.00 42.14 +ATOM 762 O VAL A 101 24.383 -14.691 -5.986 1.00 41.61 +ATOM 763 CB VAL A 101 26.076 -15.407 -8.429 1.00 42.35 +ATOM 764 CG1 VAL A 101 26.501 -16.821 -8.054 1.00 41.61 +ATOM 765 CG2 VAL A 101 26.545 -15.057 -9.841 1.00 42.05 +ATOM 766 N PHE A 102 23.390 -16.598 -6.644 1.00 38.24 +ATOM 767 CA PHE A 102 22.882 -16.903 -5.317 1.00 38.00 +ATOM 768 C PHE A 102 23.255 -18.315 -4.868 1.00 42.27 +ATOM 769 O PHE A 102 22.731 -19.301 -5.384 1.00 41.57 +ATOM 770 CB PHE A 102 21.365 -16.715 -5.294 1.00 39.48 +ATOM 771 CG PHE A 102 20.778 -16.704 -3.916 1.00 40.63 +ATOM 772 CD1 PHE A 102 21.084 -15.688 -3.028 1.00 43.49 +ATOM 773 CD2 PHE A 102 19.912 -17.703 -3.512 1.00 42.25 +ATOM 774 CE1 PHE A 102 20.547 -15.676 -1.758 1.00 44.40 +ATOM 775 CE2 PHE A 102 19.364 -17.691 -2.242 1.00 44.97 +ATOM 776 CZ PHE A 102 19.679 -16.673 -1.367 1.00 42.77 +ATOM 777 N THR A 103 24.155 -18.397 -3.893 1.00 39.70 +ATOM 778 CA THR A 103 24.621 -19.676 -3.372 1.00 39.72 +ATOM 779 C THR A 103 23.956 -20.020 -2.051 1.00 45.39 +ATOM 780 O THR A 103 23.820 -19.167 -1.173 1.00 45.58 +ATOM 781 CB THR A 103 26.149 -19.702 -3.221 1.00 44.23 +ATOM 782 OG1 THR A 103 26.763 -19.405 -4.480 1.00 44.17 +ATOM 783 CG2 THR A 103 26.612 -21.070 -2.739 1.00 40.33 +ATOM 784 N VAL A 104 23.567 -21.282 -1.904 1.00 42.50 +ATOM 785 CA VAL A 104 22.917 -21.737 -0.687 1.00 42.62 +ATOM 786 C VAL A 104 23.529 -23.015 -0.137 1.00 48.19 +ATOM 787 O VAL A 104 23.971 -23.894 -0.883 1.00 48.06 +ATOM 788 CB VAL A 104 21.397 -21.907 -0.875 1.00 46.33 +ATOM 789 CG1 VAL A 104 20.730 -22.197 0.465 1.00 45.98 +ATOM 790 CG2 VAL A 104 20.791 -20.674 -1.531 1.00 46.00 +ATOM 791 N MET A 105 23.519 -23.106 1.186 1.00 45.49 +ATOM 792 CA MET A 105 24.000 -24.265 1.923 1.00 45.39 +ATOM 793 C MET A 105 22.904 -24.526 2.962 1.00 45.84 +ATOM 794 O MET A 105 22.587 -23.655 3.772 1.00 43.85 +ATOM 795 CB MET A 105 25.321 -23.922 2.616 1.00 48.52 +ATOM 796 CG MET A 105 26.566 -24.161 1.787 1.00 53.47 +ATOM 797 SD MET A 105 26.648 -23.029 0.363 1.00 59.19 +ATOM 798 CE MET A 105 26.620 -21.401 1.207 1.00 55.75 +ATOM 799 N GLN A 106 22.283 -25.698 2.897 1.00 41.32 +ATOM 800 CA GLN A 106 21.187 -26.010 3.805 1.00 40.23 +ATOM 801 C GLN A 106 21.335 -27.339 4.524 1.00 43.02 +ATOM 802 O GLN A 106 21.783 -28.332 3.950 1.00 41.76 +ATOM 803 CB GLN A 106 19.852 -25.983 3.052 1.00 41.05 +ATOM 804 CG GLN A 106 18.622 -25.964 3.947 1.00 47.61 +ATOM 805 CD GLN A 106 17.895 -27.296 3.978 1.00 57.73 +ATOM 806 OE1 GLN A 106 18.451 -28.337 3.620 1.00 52.93 +ATOM 807 NE2 GLN A 106 16.645 -27.271 4.413 1.00 45.82 +ATOM 808 N ASP A 107 20.902 -27.360 5.779 1.00 40.06 +ATOM 809 CA ASP A 107 20.908 -28.583 6.560 1.00 39.75 +ATOM 810 C ASP A 107 19.474 -28.976 6.888 1.00 43.28 +ATOM 811 O ASP A 107 18.679 -28.149 7.335 1.00 42.11 +ATOM 812 CB ASP A 107 21.688 -28.402 7.863 1.00 41.42 +ATOM 813 CG ASP A 107 22.354 -29.685 8.312 1.00 48.04 +ATOM 814 OD1 ASP A 107 21.788 -30.770 8.061 1.00 49.14 +ATOM 815 OD2 ASP A 107 23.484 -29.617 8.835 1.00 51.97 +ATOM 816 N THR A 108 19.142 -30.242 6.668 1.00 40.63 +ATOM 817 CA THR A 108 17.811 -30.724 6.995 1.00 40.61 +ATOM 818 C THR A 108 17.922 -31.790 8.059 1.00 46.09 +ATOM 819 O THR A 108 18.653 -32.755 7.900 1.00 46.22 +ATOM 820 CB THR A 108 17.038 -31.234 5.763 1.00 43.38 +ATOM 821 OG1 THR A 108 16.714 -30.130 4.913 1.00 38.00 +ATOM 822 CG2 THR A 108 15.737 -31.903 6.198 1.00 42.49 +ATOM 823 N SER A 109 17.208 -31.592 9.158 1.00 44.75 +ATOM 824 CA SER A 109 17.211 -32.551 10.249 1.00 46.01 +ATOM 825 C SER A 109 15.786 -32.789 10.742 1.00 51.97 +ATOM 826 O SER A 109 14.838 -32.150 10.276 1.00 51.18 +ATOM 827 CB SER A 109 18.092 -32.056 11.398 1.00 49.93 +ATOM 828 OG SER A 109 19.463 -32.069 11.034 1.00 60.16 +ATOM 829 N LEU A 110 15.650 -33.703 11.692 1.00 50.52 +ATOM 830 CA LEU A 110 14.356 -34.023 12.273 1.00 51.50 +ATOM 831 C LEU A 110 14.479 -34.036 13.792 1.00 57.43 +ATOM 832 O LEU A 110 14.950 -35.010 14.375 1.00 57.02 +ATOM 833 CB LEU A 110 13.872 -35.385 11.774 1.00 51.75 +ATOM 834 CG LEU A 110 12.498 -35.835 12.270 1.00 56.78 +ATOM 835 CD1 LEU A 110 11.470 -34.730 12.067 1.00 57.01 +ATOM 836 CD2 LEU A 110 12.073 -37.112 11.562 1.00 59.30 +ATOM 837 N GLU A 111 14.079 -32.939 14.427 1.00 55.49 +ATOM 838 CA GLU A 111 14.168 -32.826 15.880 1.00 55.51 +ATOM 839 C GLU A 111 12.791 -32.807 16.535 1.00 59.12 +ATOM 840 O GLU A 111 11.981 -31.919 16.270 1.00 58.77 +ATOM 841 CB GLU A 111 14.949 -31.570 16.272 1.00 56.95 +ATOM 842 CG GLU A 111 16.258 -31.394 15.524 1.00 68.55 +ATOM 843 CD GLU A 111 17.183 -30.392 16.191 1.00 88.65 +ATOM 844 OE1 GLU A 111 16.677 -29.419 16.790 1.00 68.30 +ATOM 845 OE2 GLU A 111 18.417 -30.585 16.124 1.00 87.65 +ATOM 846 N ASP A 112 12.543 -33.789 17.396 1.00 55.78 +ATOM 847 CA ASP A 112 11.279 -33.894 18.118 1.00 55.73 +ATOM 848 C ASP A 112 10.071 -34.027 17.198 1.00 59.39 +ATOM 849 O ASP A 112 9.040 -33.402 17.434 1.00 58.91 +ATOM 850 CB ASP A 112 11.091 -32.694 19.047 1.00 57.89 +ATOM 851 CG ASP A 112 10.479 -33.078 20.380 1.00 71.55 +ATOM 852 OD1 ASP A 112 11.230 -33.522 21.275 1.00 72.91 +ATOM 853 OD2 ASP A 112 9.248 -32.932 20.531 1.00 78.43 +ATOM 854 N GLY A 113 10.197 -34.844 16.157 1.00 55.88 +ATOM 855 CA GLY A 113 9.122 -35.065 15.206 1.00 55.45 +ATOM 856 C GLY A 113 8.908 -33.915 14.236 1.00 58.51 +ATOM 857 O GLY A 113 8.054 -33.992 13.353 1.00 58.13 +ATOM 858 N CYS A 114 9.675 -32.842 14.404 1.00 54.21 +ATOM 859 CA CYS A 114 9.555 -31.669 13.540 1.00 53.61 +ATOM 860 C CYS A 114 10.770 -31.521 12.620 1.00 54.50 +ATOM 861 O CYS A 114 11.905 -31.807 13.018 1.00 53.98 +ATOM 862 CB CYS A 114 9.372 -30.404 14.386 1.00 54.36 +ATOM 863 SG CYS A 114 9.557 -28.835 13.496 1.00 58.54 +ATOM 864 N LEU A 115 10.524 -31.080 11.388 1.00 48.10 +ATOM 865 CA LEU A 115 11.595 -30.874 10.416 1.00 46.42 +ATOM 866 C LEU A 115 12.278 -29.535 10.683 1.00 47.76 +ATOM 867 O LEU A 115 11.616 -28.521 10.905 1.00 46.31 +ATOM 868 CB LEU A 115 11.048 -30.932 8.984 1.00 46.09 +ATOM 869 CG LEU A 115 10.478 -32.279 8.530 1.00 50.03 +ATOM 870 CD1 LEU A 115 9.755 -32.140 7.200 1.00 50.15 +ATOM 871 CD2 LEU A 115 11.567 -33.336 8.436 1.00 51.50 +ATOM 872 N VAL A 116 13.606 -29.545 10.701 1.00 43.83 +ATOM 873 CA VAL A 116 14.374 -28.339 10.994 1.00 42.96 +ATOM 874 C VAL A 116 15.278 -27.929 9.832 1.00 46.04 +ATOM 875 O VAL A 116 16.105 -28.712 9.371 1.00 44.39 +ATOM 876 CB VAL A 116 15.173 -28.503 12.301 1.00 46.25 +ATOM 877 CG1 VAL A 116 16.092 -27.314 12.525 1.00 45.69 +ATOM 878 CG2 VAL A 116 14.226 -28.689 13.478 1.00 45.90 +ATOM 879 N TYR A 117 15.127 -26.689 9.374 1.00 43.24 +ATOM 880 CA TYR A 117 15.933 -26.198 8.259 1.00 43.34 +ATOM 881 C TYR A 117 16.876 -25.066 8.649 1.00 48.19 +ATOM 882 O TYR A 117 16.437 -24.037 9.155 1.00 47.49 +ATOM 883 CB TYR A 117 15.032 -25.704 7.118 1.00 43.93 +ATOM 884 CG TYR A 117 14.084 -26.737 6.551 1.00 44.50 +ATOM 885 CD1 TYR A 117 14.332 -28.095 6.698 1.00 45.83 +ATOM 886 CD2 TYR A 117 12.951 -26.347 5.839 1.00 45.26 +ATOM 887 CE1 TYR A 117 13.474 -29.042 6.163 1.00 45.88 +ATOM 888 CE2 TYR A 117 12.074 -27.289 5.314 1.00 46.06 +ATOM 889 CZ TYR A 117 12.344 -28.633 5.477 1.00 52.48 +ATOM 890 OH TYR A 117 11.489 -29.570 4.948 1.00 52.62 +ATOM 891 N HIS A 118 18.162 -25.238 8.355 1.00 46.64 +ATOM 892 CA HIS A 118 19.142 -24.178 8.559 1.00 47.81 +ATOM 893 C HIS A 118 19.815 -23.926 7.217 1.00 50.78 +ATOM 894 O HIS A 118 20.417 -24.828 6.640 1.00 50.59 +ATOM 895 CB HIS A 118 20.202 -24.541 9.598 1.00 49.63 +ATOM 896 CG HIS A 118 19.654 -24.646 10.989 1.00 53.91 +ATOM 897 ND1 HIS A 118 20.088 -23.839 12.021 1.00 56.18 +ATOM 898 CD2 HIS A 118 18.756 -25.500 11.535 1.00 56.32 +ATOM 899 CE1 HIS A 118 19.466 -24.178 13.136 1.00 55.91 +ATOM 900 NE2 HIS A 118 18.648 -25.182 12.868 1.00 56.24 +ATOM 901 N ALA A 119 19.675 -22.712 6.700 1.00 46.69 +ATOM 902 CA ALA A 119 20.248 -22.387 5.404 1.00 46.28 +ATOM 903 C ALA A 119 21.100 -21.127 5.440 1.00 48.15 +ATOM 904 O ALA A 119 20.632 -20.062 5.827 1.00 48.20 +ATOM 905 CB ALA A 119 19.146 -22.257 4.352 1.00 47.06 +ATOM 906 N LYS A 120 22.353 -21.266 5.025 1.00 43.11 +ATOM 907 CA LYS A 120 23.277 -20.144 4.947 1.00 42.33 +ATOM 908 C LYS A 120 23.320 -19.735 3.481 1.00 45.21 +ATOM 909 O LYS A 120 23.649 -20.548 2.620 1.00 45.24 +ATOM 910 CB LYS A 120 24.674 -20.573 5.409 1.00 44.41 +ATOM 911 CG LYS A 120 25.777 -19.588 5.047 1.00 52.80 +ATOM 912 CD LYS A 120 25.522 -18.218 5.663 1.00 57.35 +ATOM 913 CE LYS A 120 25.695 -18.247 7.177 1.00 59.38 +ATOM 914 NZ LYS A 120 27.086 -18.601 7.590 1.00 61.20 +ATOM 915 N VAL A 121 22.947 -18.491 3.194 1.00 40.65 +ATOM 916 CA VAL A 121 22.908 -18.010 1.818 1.00 39.78 +ATOM 917 C VAL A 121 23.803 -16.799 1.567 1.00 40.95 +ATOM 918 O VAL A 121 24.016 -15.970 2.451 1.00 38.80 +ATOM 919 CB VAL A 121 21.466 -17.693 1.379 1.00 43.25 +ATOM 920 CG1 VAL A 121 20.544 -18.859 1.688 1.00 43.03 +ATOM 921 CG2 VAL A 121 20.978 -16.426 2.066 1.00 43.00 +ATOM 922 N ARG A 122 24.287 -16.697 0.334 1.00 36.98 +ATOM 923 CA ARG A 122 25.112 -15.579 -0.085 1.00 36.64 +ATOM 924 C ARG A 122 24.797 -15.196 -1.528 1.00 40.50 +ATOM 925 O ARG A 122 24.924 -16.011 -2.443 1.00 39.70 +ATOM 926 CB ARG A 122 26.600 -15.905 0.051 1.00 35.64 +ATOM 927 CG ARG A 122 27.497 -14.913 -0.680 1.00 38.64 +ATOM 928 CD ARG A 122 28.827 -15.542 -1.064 1.00 39.56 +ATOM 929 NE ARG A 122 28.657 -16.602 -2.054 1.00 38.79 +ATOM 930 CZ ARG A 122 29.451 -17.663 -2.156 1.00 54.44 +ATOM 931 NH1 ARG A 122 29.210 -18.586 -3.079 1.00 38.05 +ATOM 932 NH2 ARG A 122 30.486 -17.803 -1.337 1.00 46.32 +ATOM 933 N GLY A 123 24.392 -13.948 -1.722 1.00 36.96 +ATOM 934 CA GLY A 123 24.079 -13.437 -3.038 1.00 36.81 +ATOM 935 C GLY A 123 24.987 -12.270 -3.374 1.00 39.98 +ATOM 936 O GLY A 123 25.351 -11.487 -2.497 1.00 40.02 +ATOM 937 N VAL A 124 25.358 -12.156 -4.645 1.00 35.56 +ATOM 938 CA VAL A 124 26.226 -11.068 -5.099 1.00 35.51 +ATOM 939 C VAL A 124 25.917 -10.714 -6.549 1.00 39.11 +ATOM 940 O VAL A 124 25.356 -11.518 -7.285 1.00 37.52 +ATOM 941 CB VAL A 124 27.725 -11.449 -4.982 1.00 39.13 +ATOM 942 CG1 VAL A 124 28.229 -11.291 -3.545 1.00 38.74 +ATOM 943 CG2 VAL A 124 27.950 -12.876 -5.487 1.00 38.78 +ATOM 944 N ASN A 125 26.332 -9.521 -6.963 1.00 36.88 +ATOM 945 CA ASN A 125 26.208 -9.095 -8.353 1.00 36.83 +ATOM 946 C ASN A 125 24.809 -8.857 -8.925 1.00 40.72 +ATOM 947 O ASN A 125 24.630 -8.855 -10.144 1.00 39.36 +ATOM 948 CB ASN A 125 26.999 -10.034 -9.270 1.00 37.81 +ATOM 949 CG ASN A 125 27.505 -9.338 -10.519 1.00 52.99 +ATOM 950 OD1 ASN A 125 28.177 -8.311 -10.440 1.00 47.49 +ATOM 951 ND2 ASN A 125 27.185 -9.900 -11.679 1.00 42.97 +ATOM 952 N PHE A 126 23.823 -8.628 -8.069 1.00 38.69 +ATOM 953 CA PHE A 126 22.489 -8.327 -8.576 1.00 39.16 +ATOM 954 C PHE A 126 22.492 -6.864 -9.013 1.00 44.89 +ATOM 955 O PHE A 126 22.681 -5.966 -8.194 1.00 44.63 +ATOM 956 CB PHE A 126 21.416 -8.585 -7.518 1.00 40.78 +ATOM 957 CG PHE A 126 21.129 -10.045 -7.295 1.00 42.28 +ATOM 958 CD1 PHE A 126 20.035 -10.650 -7.894 1.00 44.70 +ATOM 959 CD2 PHE A 126 21.974 -10.821 -6.508 1.00 44.02 +ATOM 960 CE1 PHE A 126 19.770 -11.992 -7.698 1.00 45.44 +ATOM 961 CE2 PHE A 126 21.720 -12.166 -6.310 1.00 47.06 +ATOM 962 CZ PHE A 126 20.614 -12.754 -6.907 1.00 45.17 +ATOM 963 N PRO A 127 22.357 -6.615 -10.326 1.00 43.37 +ATOM 964 CA PRO A 127 22.373 -5.260 -10.888 1.00 44.30 +ATOM 965 C PRO A 127 21.501 -4.307 -10.083 1.00 51.14 +ATOM 966 O PRO A 127 20.361 -4.638 -9.742 1.00 50.52 +ATOM 967 CB PRO A 127 21.790 -5.449 -12.298 1.00 45.88 +ATOM 968 CG PRO A 127 20.914 -6.665 -12.226 1.00 49.66 +ATOM 969 CD PRO A 127 21.486 -7.541 -11.170 1.00 44.93 +ATOM 970 N SER A 128 22.052 -3.134 -9.766 1.00 49.81 +ATOM 971 CA SER A 128 21.349 -2.124 -8.980 1.00 50.57 +ATOM 972 C SER A 128 20.051 -1.689 -9.647 1.00 55.60 +ATOM 973 O SER A 128 19.069 -1.375 -8.974 1.00 55.72 +ATOM 974 CB SER A 128 22.245 -0.912 -8.734 1.00 55.56 +ATOM 975 OG SER A 128 23.432 -1.287 -8.057 1.00 68.97 +ATOM 976 N ASN A 129 20.054 -1.670 -10.974 1.00 52.70 +ATOM 977 CA ASN A 129 18.870 -1.299 -11.732 1.00 52.88 +ATOM 978 C ASN A 129 18.210 -2.562 -12.265 1.00 56.33 +ATOM 979 O ASN A 129 17.649 -2.566 -13.362 1.00 56.48 +ATOM 980 CB ASN A 129 19.240 -0.370 -12.888 1.00 55.75 +ATOM 981 CG ASN A 129 20.399 -0.898 -13.708 1.00 83.82 +ATOM 982 OD1 ASN A 129 21.555 -0.847 -13.279 1.00 77.10 +ATOM 983 ND2 ASN A 129 20.095 -1.426 -14.891 1.00 77.83 +ATOM 984 N GLY A 130 18.301 -3.638 -11.490 1.00 51.52 +ATOM 985 CA GLY A 130 17.724 -4.915 -11.866 1.00 50.96 +ATOM 986 C GLY A 130 16.383 -5.132 -11.198 1.00 53.30 +ATOM 987 O GLY A 130 16.088 -4.512 -10.178 1.00 52.85 +ATOM 988 N ALA A 131 15.572 -6.015 -11.772 1.00 49.23 +ATOM 989 CA ALA A 131 14.247 -6.309 -11.234 1.00 48.66 +ATOM 990 C ALA A 131 14.286 -6.718 -9.768 1.00 51.51 +ATOM 991 O ALA A 131 13.392 -6.374 -8.996 1.00 50.63 +ATOM 992 CB ALA A 131 13.552 -7.376 -12.066 1.00 49.37 +ATOM 993 N VAL A 132 15.318 -7.462 -9.386 1.00 47.89 +ATOM 994 CA VAL A 132 15.438 -7.932 -8.009 1.00 47.69 +ATOM 995 C VAL A 132 15.724 -6.803 -7.026 1.00 50.99 +ATOM 996 O VAL A 132 14.950 -6.570 -6.100 1.00 50.52 +ATOM 997 CB VAL A 132 16.448 -9.090 -7.887 1.00 51.93 +ATOM 998 CG1 VAL A 132 16.654 -9.474 -6.427 1.00 51.73 +ATOM 999 CG2 VAL A 132 15.977 -10.292 -8.706 1.00 51.82 +ATOM 1000 N MET A 133 16.832 -6.098 -7.237 1.00 47.39 +ATOM 1001 CA MET A 133 17.217 -4.990 -6.362 1.00 46.96 +ATOM 1002 C MET A 133 16.193 -3.858 -6.403 1.00 51.58 +ATOM 1003 O MET A 133 16.016 -3.128 -5.429 1.00 51.09 +ATOM 1004 CB MET A 133 18.604 -4.473 -6.740 1.00 48.99 +ATOM 1005 CG MET A 133 19.687 -5.538 -6.656 1.00 52.18 +ATOM 1006 SD MET A 133 19.649 -6.432 -5.081 1.00 55.59 +ATOM 1007 CE MET A 133 20.412 -5.229 -3.986 1.00 52.57 +ATOM 1008 N GLN A 134 15.513 -3.725 -7.535 1.00 48.68 +ATOM 1009 CA GLN A 134 14.475 -2.713 -7.682 1.00 48.64 +ATOM 1010 C GLN A 134 13.170 -3.282 -7.127 1.00 51.65 +ATOM 1011 O GLN A 134 12.151 -2.591 -7.061 1.00 50.89 +ATOM 1012 CB GLN A 134 14.296 -2.345 -9.157 1.00 50.15 +ATOM 1013 CG GLN A 134 15.436 -1.518 -9.742 1.00 64.52 +ATOM 1014 CD GLN A 134 15.611 -0.184 -9.041 1.00 84.22 +ATOM 1015 OE1 GLN A 134 14.673 0.604 -8.935 1.00 80.83 +ATOM 1016 NE2 GLN A 134 16.818 0.074 -8.554 1.00 76.71 +ATOM 1017 N LYS A 135 13.218 -4.550 -6.727 1.00 47.91 +ATOM 1018 CA LYS A 135 12.051 -5.246 -6.193 1.00 47.60 +ATOM 1019 C LYS A 135 10.850 -5.067 -7.111 1.00 51.67 +ATOM 1020 O LYS A 135 9.781 -4.624 -6.682 1.00 51.76 +ATOM 1021 CB LYS A 135 11.728 -4.769 -4.775 1.00 49.76 +ATOM 1022 CG LYS A 135 12.867 -4.970 -3.783 1.00 58.87 +ATOM 1023 CD LYS A 135 12.608 -4.229 -2.482 1.00 67.38 +ATOM 1024 CE LYS A 135 11.537 -4.917 -1.652 1.00 79.76 +ATOM 1025 NZ LYS A 135 11.986 -6.225 -1.099 1.00 90.14 +ATOM 1026 N LYS A 136 11.048 -5.402 -8.382 1.00 47.62 +ATOM 1027 CA LYS A 136 10.005 -5.300 -9.392 1.00 47.13 +ATOM 1028 C LYS A 136 9.686 -6.687 -9.941 1.00 49.28 +ATOM 1029 O LYS A 136 9.469 -6.852 -11.141 1.00 48.92 +ATOM 1030 CB LYS A 136 10.457 -4.385 -10.537 1.00 50.28 +ATOM 1031 CG LYS A 136 10.275 -2.899 -10.260 1.00 65.53 +ATOM 1032 CD LYS A 136 9.903 -2.141 -11.524 1.00 76.40 +ATOM 1033 CE LYS A 136 9.245 -0.811 -11.196 1.00 88.51 +ATOM 1034 NZ LYS A 136 7.760 -0.915 -11.196 1.00 99.38 +ATOM 1035 N THR A 137 9.680 -7.681 -9.058 1.00 44.47 +ATOM 1036 CA THR A 137 9.384 -9.056 -9.443 1.00 43.86 +ATOM 1037 C THR A 137 7.947 -9.424 -9.065 1.00 48.20 +ATOM 1038 O THR A 137 7.359 -8.815 -8.168 1.00 47.84 +ATOM 1039 CB THR A 137 10.405 -10.036 -8.837 1.00 48.68 +ATOM 1040 OG1 THR A 137 10.124 -10.225 -7.447 1.00 46.90 +ATOM 1041 CG2 THR A 137 11.818 -9.498 -8.994 1.00 45.98 +ATOM 1042 N LYS A 138 7.381 -10.416 -9.749 1.00 44.66 +ATOM 1043 CA LYS A 138 6.002 -10.822 -9.484 1.00 44.56 +ATOM 1044 C LYS A 138 5.786 -12.337 -9.437 1.00 48.10 +ATOM 1045 O LYS A 138 4.922 -12.866 -10.139 1.00 47.86 +ATOM 1046 CB LYS A 138 5.057 -10.198 -10.518 1.00 47.02 +ATOM 1047 CG LYS A 138 4.832 -8.701 -10.350 1.00 58.83 +ATOM 1048 CD LYS A 138 3.744 -8.207 -11.295 1.00 68.34 +ATOM 1049 CE LYS A 138 2.843 -7.179 -10.625 1.00 79.33 +ATOM 1050 NZ LYS A 138 3.629 -6.087 -9.981 1.00 86.29 +ATOM 1051 N GLY A 139 6.554 -13.031 -8.604 1.00 43.41 +ATOM 1052 CA GLY A 139 6.417 -14.470 -8.468 1.00 42.64 +ATOM 1053 C GLY A 139 7.066 -15.273 -9.582 1.00 45.23 +ATOM 1054 O GLY A 139 7.382 -14.744 -10.649 1.00 44.91 +ATOM 1055 N TRP A 140 7.253 -16.566 -9.328 1.00 40.58 +ATOM 1056 CA TRP A 140 7.887 -17.476 -10.279 1.00 39.54 +ATOM 1057 C TRP A 140 6.845 -18.290 -11.039 1.00 42.81 +ATOM 1058 O TRP A 140 5.737 -18.510 -10.547 1.00 42.09 +ATOM 1059 CB TRP A 140 8.782 -18.472 -9.524 1.00 38.02 +ATOM 1060 CG TRP A 140 9.989 -17.871 -8.876 1.00 38.94 +ATOM 1061 CD1 TRP A 140 10.101 -17.433 -7.585 1.00 41.83 +ATOM 1062 CD2 TRP A 140 11.281 -17.701 -9.472 1.00 38.42 +ATOM 1063 NE1 TRP A 140 11.376 -16.962 -7.357 1.00 41.25 +ATOM 1064 CE2 TRP A 140 12.117 -17.116 -8.498 1.00 42.30 +ATOM 1065 CE3 TRP A 140 11.799 -17.948 -10.747 1.00 39.35 +ATOM 1066 CZ2 TRP A 140 13.444 -16.784 -8.757 1.00 41.54 +ATOM 1067 CZ3 TRP A 140 13.124 -17.632 -10.998 1.00 40.70 +ATOM 1068 CH2 TRP A 140 13.928 -17.047 -10.010 1.00 41.33 +ATOM 1069 N GLU A 141 7.234 -18.785 -12.213 1.00 38.62 +ATOM 1070 CA GLU A 141 6.384 -19.672 -12.996 1.00 37.67 +ATOM 1071 C GLU A 141 6.743 -21.079 -12.535 1.00 40.93 +ATOM 1072 O GLU A 141 7.810 -21.293 -11.956 1.00 40.14 +ATOM 1073 CB GLU A 141 6.707 -19.550 -14.489 1.00 38.94 +ATOM 1074 CG GLU A 141 6.339 -18.210 -15.103 1.00 47.64 +ATOM 1075 CD GLU A 141 4.889 -18.141 -15.529 1.00 62.48 +ATOM 1076 OE1 GLU A 141 4.121 -19.071 -15.198 1.00 46.55 +ATOM 1077 OE2 GLU A 141 4.517 -17.161 -16.208 1.00 61.11 +ATOM 1078 N PRO A 142 5.860 -22.055 -12.779 1.00 36.85 +ATOM 1079 CA PRO A 142 6.246 -23.410 -12.362 1.00 36.38 +ATOM 1080 C PRO A 142 7.460 -23.869 -13.155 1.00 40.59 +ATOM 1081 O PRO A 142 7.839 -23.237 -14.144 1.00 39.97 +ATOM 1082 CB PRO A 142 5.032 -24.259 -12.759 1.00 37.74 +ATOM 1083 CG PRO A 142 4.304 -23.431 -13.772 1.00 41.78 +ATOM 1084 CD PRO A 142 4.605 -21.996 -13.414 1.00 37.79 +ATOM 1085 N SER A 143 8.050 -24.987 -12.745 1.00 37.61 +ATOM 1086 CA SER A 143 9.214 -25.524 -13.448 1.00 37.08 +ATOM 1087 C SER A 143 9.406 -27.019 -13.207 1.00 40.93 +ATOM 1088 O SER A 143 8.799 -27.607 -12.311 1.00 40.23 +ATOM 1089 CB SER A 143 10.483 -24.761 -13.060 1.00 38.95 +ATOM 1090 OG SER A 143 11.622 -25.330 -13.675 1.00 43.53 +ATOM 1091 N THR A 144 10.261 -27.626 -14.017 1.00 37.30 +ATOM 1092 CA THR A 144 10.544 -29.046 -13.892 1.00 37.07 +ATOM 1093 C THR A 144 12.015 -29.232 -13.570 1.00 40.81 +ATOM 1094 O THR A 144 12.882 -28.765 -14.307 1.00 40.50 +ATOM 1095 CB THR A 144 10.171 -29.810 -15.180 1.00 44.71 +ATOM 1096 OG1 THR A 144 8.786 -29.605 -15.478 1.00 43.06 +ATOM 1097 CG2 THR A 144 10.426 -31.292 -15.005 1.00 44.60 +ATOM 1098 N GLU A 145 12.290 -29.926 -12.473 1.00 36.93 +ATOM 1099 CA GLU A 145 13.661 -30.198 -12.067 1.00 36.04 +ATOM 1100 C GLU A 145 14.076 -31.539 -12.654 1.00 39.91 +ATOM 1101 O GLU A 145 13.279 -32.471 -12.701 1.00 40.03 +ATOM 1102 CB GLU A 145 13.752 -30.256 -10.540 1.00 36.88 +ATOM 1103 CG GLU A 145 15.161 -30.340 -9.982 1.00 40.79 +ATOM 1104 CD GLU A 145 15.183 -30.221 -8.470 1.00 49.67 +ATOM 1105 OE1 GLU A 145 14.117 -30.403 -7.847 1.00 40.43 +ATOM 1106 OE2 GLU A 145 16.255 -29.931 -7.902 1.00 40.22 +ATOM 1107 N MET A 146 15.310 -31.611 -13.133 1.00 37.17 +ATOM 1108 CA MET A 146 15.868 -32.839 -13.693 1.00 38.00 +ATOM 1109 C MET A 146 16.791 -33.389 -12.620 1.00 42.04 +ATOM 1110 O MET A 146 17.536 -32.630 -12.010 1.00 41.71 +ATOM 1111 CB MET A 146 16.678 -32.521 -14.955 1.00 40.93 +ATOM 1112 CG MET A 146 17.434 -33.708 -15.546 1.00 45.22 +ATOM 1113 SD MET A 146 19.204 -33.701 -15.100 1.00 50.02 +ATOM 1114 CE MET A 146 19.833 -32.537 -16.308 1.00 46.56 +ATOM 1115 N LEU A 147 16.719 -34.691 -12.358 1.00 39.07 +ATOM 1116 CA LEU A 147 17.551 -35.290 -11.320 1.00 38.77 +ATOM 1117 C LEU A 147 18.153 -36.635 -11.711 1.00 43.28 +ATOM 1118 O LEU A 147 17.550 -37.409 -12.456 1.00 42.99 +ATOM 1119 CB LEU A 147 16.761 -35.442 -10.021 1.00 38.76 +ATOM 1120 CG LEU A 147 16.304 -34.171 -9.312 1.00 43.34 +ATOM 1121 CD1 LEU A 147 14.809 -33.956 -9.533 1.00 43.59 +ATOM 1122 CD2 LEU A 147 16.614 -34.280 -7.832 1.00 45.31 +ATOM 1123 N TYR A 148 19.339 -36.912 -11.175 1.00 40.26 +ATOM 1124 CA TYR A 148 20.035 -38.170 -11.427 1.00 40.07 +ATOM 1125 C TYR A 148 21.191 -38.404 -10.452 1.00 44.32 +ATOM 1126 O TYR A 148 21.789 -37.458 -9.940 1.00 42.84 +ATOM 1127 CB TYR A 148 20.483 -38.281 -12.888 1.00 40.91 +ATOM 1128 CG TYR A 148 21.556 -37.308 -13.323 1.00 41.98 +ATOM 1129 CD1 TYR A 148 22.896 -37.576 -13.070 1.00 43.83 +ATOM 1130 CD2 TYR A 148 21.229 -36.080 -13.891 1.00 42.24 +ATOM 1131 CE1 TYR A 148 23.881 -36.675 -13.415 1.00 44.16 +ATOM 1132 CE2 TYR A 148 22.212 -35.172 -14.246 1.00 42.87 +ATOM 1133 CZ TYR A 148 23.538 -35.480 -14.005 1.00 50.04 +ATOM 1134 OH TYR A 148 24.532 -34.590 -14.344 1.00 50.59 +ATOM 1135 N PRO A 149 21.488 -39.678 -10.149 1.00 42.64 +ATOM 1136 CA PRO A 149 22.552 -39.984 -9.183 1.00 43.02 +ATOM 1137 C PRO A 149 23.936 -39.550 -9.658 1.00 48.63 +ATOM 1138 O PRO A 149 24.304 -39.752 -10.821 1.00 48.09 +ATOM 1139 CB PRO A 149 22.484 -41.509 -9.051 1.00 44.64 +ATOM 1140 CG PRO A 149 21.759 -41.964 -10.271 1.00 49.00 +ATOM 1141 CD PRO A 149 20.558 -41.078 -10.381 1.00 44.19 +ATOM 1142 N ALA A 150 24.701 -38.953 -8.749 1.00 46.43 +ATOM 1143 CA ALA A 150 26.045 -38.487 -9.074 1.00 47.11 +ATOM 1144 C ALA A 150 26.937 -38.371 -7.838 1.00 52.15 +ATOM 1145 O ALA A 150 26.549 -37.781 -6.830 1.00 51.56 +ATOM 1146 CB ALA A 150 25.979 -37.155 -9.815 1.00 47.84 +ATOM 1147 N ASP A 151 28.142 -38.922 -7.935 1.00 50.01 +ATOM 1148 CA ASP A 151 29.108 -38.871 -6.841 1.00 49.89 +ATOM 1149 C ASP A 151 28.510 -39.328 -5.512 1.00 53.46 +ATOM 1150 O ASP A 151 28.750 -38.713 -4.472 1.00 53.18 +ATOM 1151 CB ASP A 151 29.687 -37.460 -6.698 1.00 51.63 +ATOM 1152 CG ASP A 151 30.915 -37.419 -5.808 1.00 60.37 +ATOM 1153 OD1 ASP A 151 31.668 -38.417 -5.788 1.00 60.96 +ATOM 1154 OD2 ASP A 151 31.128 -36.387 -5.131 1.00 64.05 +ATOM 1155 N GLY A 152 27.737 -40.409 -5.546 1.00 49.21 +ATOM 1156 CA GLY A 152 27.128 -40.950 -4.344 1.00 48.57 +ATOM 1157 C GLY A 152 25.911 -40.184 -3.856 1.00 51.21 +ATOM 1158 O GLY A 152 25.143 -40.693 -3.035 1.00 50.91 +ATOM 1159 N GLY A 153 25.725 -38.968 -4.362 1.00 46.12 +ATOM 1160 CA GLY A 153 24.596 -38.136 -3.984 1.00 44.97 +ATOM 1161 C GLY A 153 23.596 -37.959 -5.114 1.00 46.22 +ATOM 1162 O GLY A 153 23.694 -38.615 -6.146 1.00 45.73 +ATOM 1163 N LEU A 154 22.629 -37.071 -4.914 1.00 41.06 +ATOM 1164 CA LEU A 154 21.617 -36.794 -5.923 1.00 39.90 +ATOM 1165 C LEU A 154 21.833 -35.408 -6.519 1.00 42.16 +ATOM 1166 O LEU A 154 21.932 -34.420 -5.796 1.00 40.46 +ATOM 1167 CB LEU A 154 20.212 -36.873 -5.312 1.00 39.72 +ATOM 1168 CG LEU A 154 19.021 -36.751 -6.267 1.00 43.07 +ATOM 1169 CD1 LEU A 154 19.091 -37.795 -7.383 1.00 42.52 +ATOM 1170 CD2 LEU A 154 17.721 -36.877 -5.497 1.00 44.80 +ATOM 1171 N ARG A 155 21.905 -35.340 -7.843 1.00 39.46 +ATOM 1172 CA ARG A 155 22.079 -34.062 -8.522 1.00 39.63 +ATOM 1173 C ARG A 155 20.772 -33.609 -9.151 1.00 42.19 +ATOM 1174 O ARG A 155 20.064 -34.402 -9.782 1.00 42.21 +ATOM 1175 CB ARG A 155 23.160 -34.160 -9.602 1.00 42.58 +ATOM 1176 CG ARG A 155 23.758 -32.820 -10.008 1.00 55.12 +ATOM 1177 CD ARG A 155 25.265 -32.911 -10.153 1.00 61.51 +ATOM 1178 NE ARG A 155 25.932 -32.848 -8.857 1.00 67.02 +ATOM 1179 CZ ARG A 155 27.186 -33.230 -8.642 1.00 80.37 +ATOM 1180 NH1 ARG A 155 27.917 -33.707 -9.643 1.00 67.42 +ATOM 1181 NH2 ARG A 155 27.711 -33.135 -7.427 1.00 63.47 +ATOM 1182 N GLY A 156 20.471 -32.325 -8.989 1.00 37.32 +ATOM 1183 CA GLY A 156 19.294 -31.701 -9.561 1.00 36.33 +ATOM 1184 C GLY A 156 19.680 -30.484 -10.380 1.00 39.32 +ATOM 1185 O GLY A 156 20.563 -29.721 -9.993 1.00 38.96 +ATOM 1186 N TYR A 157 19.035 -30.316 -11.530 1.00 35.59 +ATOM 1187 CA TYR A 157 19.284 -29.168 -12.401 1.00 35.31 +ATOM 1188 C TYR A 157 17.966 -28.431 -12.598 1.00 38.49 +ATOM 1189 O TYR A 157 16.919 -29.046 -12.806 1.00 36.39 +ATOM 1190 CB TYR A 157 19.855 -29.618 -13.745 1.00 36.81 +ATOM 1191 CG TYR A 157 21.280 -30.111 -13.651 1.00 38.80 +ATOM 1192 CD1 TYR A 157 21.557 -31.460 -13.488 1.00 40.82 +ATOM 1193 CD2 TYR A 157 22.347 -29.225 -13.700 1.00 39.48 +ATOM 1194 CE1 TYR A 157 22.850 -31.916 -13.396 1.00 42.06 +ATOM 1195 CE2 TYR A 157 23.648 -29.675 -13.612 1.00 40.61 +ATOM 1196 CZ TYR A 157 23.894 -31.022 -13.458 1.00 48.40 +ATOM 1197 OH TYR A 157 25.187 -31.481 -13.365 1.00 50.73 +ATOM 1198 N SER A 158 18.012 -27.110 -12.483 1.00 35.94 +ATOM 1199 CA SER A 158 16.795 -26.317 -12.561 1.00 35.66 +ATOM 1200 C SER A 158 16.891 -25.097 -13.455 1.00 37.92 +ATOM 1201 O SER A 158 17.927 -24.432 -13.525 1.00 36.89 +ATOM 1202 CB SER A 158 16.371 -25.879 -11.153 1.00 38.95 +ATOM 1203 OG SER A 158 15.572 -26.876 -10.537 1.00 48.21 +ATOM 1204 N GLN A 159 15.772 -24.798 -14.101 1.00 34.15 +ATOM 1205 CA GLN A 159 15.634 -23.639 -14.974 1.00 34.17 +ATOM 1206 C GLN A 159 14.320 -22.982 -14.564 1.00 37.45 +ATOM 1207 O GLN A 159 13.279 -23.637 -14.564 1.00 36.99 +ATOM 1208 CB GLN A 159 15.546 -24.084 -16.438 1.00 35.33 +ATOM 1209 CG GLN A 159 16.816 -24.721 -16.968 1.00 49.89 +ATOM 1210 CD GLN A 159 16.594 -25.437 -18.281 1.00 65.59 +ATOM 1211 OE1 GLN A 159 16.859 -26.634 -18.402 1.00 63.71 +ATOM 1212 NE2 GLN A 159 16.114 -24.705 -19.279 1.00 53.10 +ATOM 1213 N MET A 160 14.371 -21.709 -14.185 1.00 33.99 +ATOM 1214 CA MET A 160 13.166 -21.010 -13.754 1.00 33.88 +ATOM 1215 C MET A 160 13.006 -19.617 -14.361 1.00 39.20 +ATOM 1216 O MET A 160 13.986 -18.967 -14.732 1.00 38.05 +ATOM 1217 CB MET A 160 13.121 -20.934 -12.227 1.00 36.21 +ATOM 1218 CG MET A 160 12.886 -22.281 -11.546 1.00 39.63 +ATOM 1219 SD MET A 160 12.784 -22.142 -9.751 1.00 43.67 +ATOM 1220 CE MET A 160 11.034 -21.661 -9.553 1.00 40.72 +ATOM 1221 N ALA A 161 11.757 -19.166 -14.458 1.00 36.54 +ATOM 1222 CA ALA A 161 11.453 -17.845 -14.992 1.00 36.62 +ATOM 1223 C ALA A 161 10.689 -17.036 -13.955 1.00 40.08 +ATOM 1224 O ALA A 161 9.643 -17.458 -13.460 1.00 38.86 +ATOM 1225 CB ALA A 161 10.652 -17.950 -16.292 1.00 37.54 +ATOM 1226 N LEU A 162 11.238 -15.879 -13.614 1.00 37.75 +ATOM 1227 CA LEU A 162 10.632 -14.995 -12.631 1.00 37.99 +ATOM 1228 C LEU A 162 9.883 -13.883 -13.356 1.00 42.67 +ATOM 1229 O LEU A 162 10.440 -13.228 -14.236 1.00 41.97 +ATOM 1230 CB LEU A 162 11.718 -14.402 -11.734 1.00 38.02 +ATOM 1231 CG LEU A 162 11.266 -13.541 -10.554 1.00 43.18 +ATOM 1232 CD1 LEU A 162 10.502 -14.367 -9.541 1.00 43.28 +ATOM 1233 CD2 LEU A 162 12.469 -12.866 -9.908 1.00 46.14 +ATOM 1234 N ASN A 163 8.610 -13.701 -13.011 1.00 40.48 +ATOM 1235 CA ASN A 163 7.796 -12.657 -13.627 1.00 40.89 +ATOM 1236 C ASN A 163 8.278 -11.302 -13.136 1.00 45.80 +ATOM 1237 O ASN A 163 8.616 -11.146 -11.962 1.00 44.84 +ATOM 1238 CB ASN A 163 6.315 -12.832 -13.262 1.00 41.14 +ATOM 1239 CG ASN A 163 5.861 -14.272 -13.338 1.00 59.66 +ATOM 1240 OD1 ASN A 163 6.206 -14.991 -14.273 1.00 54.48 +ATOM 1241 ND2 ASN A 163 5.074 -14.701 -12.356 1.00 49.40 +ATOM 1242 N VAL A 164 8.301 -10.320 -14.033 1.00 44.06 +ATOM 1243 CA VAL A 164 8.733 -8.975 -13.666 1.00 44.74 +ATOM 1244 C VAL A 164 7.697 -7.918 -14.043 1.00 51.27 +ATOM 1245 O VAL A 164 6.874 -8.128 -14.934 1.00 50.43 +ATOM 1246 CB VAL A 164 10.121 -8.640 -14.248 1.00 48.22 +ATOM 1247 CG1 VAL A 164 11.154 -9.652 -13.770 1.00 47.86 +ATOM 1248 CG2 VAL A 164 10.065 -8.602 -15.766 1.00 48.06 +ATOM 1249 N ASP A 165 7.744 -6.784 -13.353 1.00 49.89 +ATOM 1250 CA ASP A 165 6.818 -5.688 -13.615 1.00 50.85 +ATOM 1251 C ASP A 165 6.843 -5.307 -15.091 1.00 56.38 +ATOM 1252 O ASP A 165 7.915 -5.149 -15.685 1.00 56.69 +ATOM 1253 CB ASP A 165 7.166 -4.473 -12.749 1.00 52.79 +ATOM 1254 CG ASP A 165 6.525 -4.536 -11.375 1.00 63.05 +ATOM 1255 OD1 ASP A 165 6.638 -3.550 -10.613 1.00 63.01 +ATOM 1256 OD2 ASP A 165 5.902 -5.575 -11.061 1.00 68.58 +ATOM 1257 N GLY A 166 5.661 -5.173 -15.684 1.00 52.98 +ATOM 1258 CA GLY A 166 5.541 -4.813 -17.086 1.00 52.76 +ATOM 1259 C GLY A 166 5.021 -5.944 -17.953 1.00 56.00 +ATOM 1260 O GLY A 166 4.266 -5.713 -18.897 1.00 55.54 +ATOM 1261 N GLY A 167 5.430 -7.169 -17.642 1.00 52.40 +ATOM 1262 CA GLY A 167 4.996 -8.334 -18.390 1.00 52.00 +ATOM 1263 C GLY A 167 6.114 -9.241 -18.873 1.00 54.87 +ATOM 1264 O GLY A 167 5.855 -10.223 -19.567 1.00 54.58 +ATOM 1265 N GLY A 168 7.352 -8.928 -18.502 1.00 50.70 +ATOM 1266 CA GLY A 168 8.503 -9.717 -18.910 1.00 49.99 +ATOM 1267 C GLY A 168 8.888 -10.828 -17.945 1.00 51.71 +ATOM 1268 O GLY A 168 8.185 -11.092 -16.971 1.00 50.68 +ATOM 1269 N TYR A 169 10.016 -11.478 -18.226 1.00 47.58 +ATOM 1270 CA TYR A 169 10.522 -12.576 -17.400 1.00 46.50 +ATOM 1271 C TYR A 169 12.011 -12.396 -17.145 1.00 48.25 +ATOM 1272 O TYR A 169 12.724 -11.858 -17.984 1.00 47.82 +ATOM 1273 CB TYR A 169 10.322 -13.922 -18.113 1.00 47.34 +ATOM 1274 CG TYR A 169 8.889 -14.387 -18.201 1.00 48.96 +ATOM 1275 CD1 TYR A 169 8.145 -14.195 -19.359 1.00 51.19 +ATOM 1276 CD2 TYR A 169 8.282 -15.032 -17.133 1.00 49.74 +ATOM 1277 CE1 TYR A 169 6.828 -14.619 -19.445 1.00 52.12 +ATOM 1278 CE2 TYR A 169 6.966 -15.461 -17.208 1.00 50.57 +ATOM 1279 CZ TYR A 169 6.245 -15.251 -18.365 1.00 58.24 +ATOM 1280 OH TYR A 169 4.937 -15.674 -18.442 1.00 59.78 +ATOM 1281 N LEU A 170 12.481 -12.881 -16.000 1.00 43.23 +ATOM 1282 CA LEU A 170 13.906 -12.856 -15.688 1.00 42.31 +ATOM 1283 C LEU A 170 14.356 -14.305 -15.489 1.00 43.18 +ATOM 1284 O LEU A 170 13.843 -15.009 -14.623 1.00 41.82 +ATOM 1285 CB LEU A 170 14.201 -11.999 -14.457 1.00 42.53 +ATOM 1286 CG LEU A 170 15.688 -11.816 -14.129 1.00 47.27 +ATOM 1287 CD1 LEU A 170 16.446 -11.238 -15.312 1.00 47.19 +ATOM 1288 CD2 LEU A 170 15.874 -10.950 -12.885 1.00 49.43 +ATOM 1289 N SER A 171 15.259 -14.763 -16.351 1.00 38.99 +ATOM 1290 CA SER A 171 15.710 -16.154 -16.343 1.00 38.14 +ATOM 1291 C SER A 171 16.759 -16.514 -15.301 1.00 40.11 +ATOM 1292 O SER A 171 17.572 -15.685 -14.905 1.00 38.78 +ATOM 1293 CB SER A 171 16.223 -16.552 -17.735 1.00 41.93 +ATOM 1294 OG SER A 171 15.166 -16.591 -18.686 1.00 49.27 +ATOM 1295 N CYS A 172 16.755 -17.781 -14.895 1.00 36.68 +ATOM 1296 CA CYS A 172 17.754 -18.294 -13.967 1.00 35.95 +ATOM 1297 C CYS A 172 17.814 -19.814 -13.966 1.00 38.90 +ATOM 1298 O CYS A 172 16.815 -20.490 -14.205 1.00 38.40 +ATOM 1299 CB CYS A 172 17.600 -17.717 -12.549 1.00 35.79 +ATOM 1300 SG CYS A 172 16.585 -18.665 -11.380 1.00 39.09 +ATOM 1301 N SER A 173 19.008 -20.342 -13.736 1.00 34.70 +ATOM 1302 CA SER A 173 19.212 -21.785 -13.683 1.00 34.16 +ATOM 1303 C SER A 173 20.053 -22.120 -12.457 1.00 36.93 +ATOM 1304 O SER A 173 20.803 -21.286 -11.960 1.00 35.50 +ATOM 1305 CB SER A 173 19.949 -22.262 -14.937 1.00 35.89 +ATOM 1306 OG SER A 173 20.216 -23.659 -14.853 1.00 41.45 +ATOM 1307 N PHE A 174 19.956 -23.355 -11.991 1.00 33.78 +ATOM 1308 CA PHE A 174 20.787 -23.779 -10.885 1.00 33.12 +ATOM 1309 C PHE A 174 21.025 -25.275 -10.869 1.00 37.53 +ATOM 1310 O PHE A 174 20.233 -26.045 -11.414 1.00 36.31 +ATOM 1311 CB PHE A 174 20.268 -23.271 -9.534 1.00 34.60 +ATOM 1312 CG PHE A 174 18.769 -23.265 -9.403 1.00 35.83 +ATOM 1313 CD1 PHE A 174 18.026 -22.175 -9.835 1.00 38.48 +ATOM 1314 CD2 PHE A 174 18.113 -24.294 -8.746 1.00 37.43 +ATOM 1315 CE1 PHE A 174 16.657 -22.141 -9.675 1.00 38.97 +ATOM 1316 CE2 PHE A 174 16.740 -24.265 -8.576 1.00 40.29 +ATOM 1317 CZ PHE A 174 16.011 -23.185 -9.044 1.00 38.50 +ATOM 1318 N GLU A 175 22.153 -25.678 -10.291 1.00 35.08 +ATOM 1319 CA GLU A 175 22.446 -27.088 -10.119 1.00 35.89 +ATOM 1320 C GLU A 175 22.475 -27.303 -8.621 1.00 40.10 +ATOM 1321 O GLU A 175 22.934 -26.450 -7.864 1.00 39.23 +ATOM 1322 CB GLU A 175 23.768 -27.526 -10.764 1.00 37.53 +ATOM 1323 CG GLU A 175 24.271 -28.892 -10.367 1.00 52.78 +ATOM 1324 CD GLU A 175 25.749 -29.062 -10.667 1.00 81.83 +ATOM 1325 OE1 GLU A 175 26.097 -29.269 -11.850 1.00 86.53 +ATOM 1326 OE2 GLU A 175 26.568 -28.945 -9.729 1.00 75.52 +ATOM 1327 N THR A 176 21.893 -28.407 -8.190 1.00 37.54 +ATOM 1328 CA THR A 176 21.826 -28.699 -6.773 1.00 37.04 +ATOM 1329 C THR A 176 22.484 -30.033 -6.532 1.00 38.52 +ATOM 1330 O THR A 176 22.489 -30.894 -7.394 1.00 37.74 +ATOM 1331 CB THR A 176 20.360 -28.727 -6.275 1.00 42.70 +ATOM 1332 OG1 THR A 176 19.637 -27.625 -6.838 1.00 41.99 +ATOM 1333 CG2 THR A 176 20.314 -28.628 -4.760 1.00 40.82 +ATOM 1334 N THR A 177 23.023 -30.199 -5.339 1.00 35.05 +ATOM 1335 CA THR A 177 23.600 -31.464 -4.943 1.00 34.92 +ATOM 1336 C THR A 177 22.964 -31.810 -3.615 1.00 39.98 +ATOM 1337 O THR A 177 22.992 -31.016 -2.679 1.00 40.40 +ATOM 1338 CB THR A 177 25.129 -31.415 -4.866 1.00 40.57 +ATOM 1339 OG1 THR A 177 25.666 -31.661 -6.169 1.00 35.24 +ATOM 1340 CG2 THR A 177 25.638 -32.487 -3.916 1.00 39.36 +ATOM 1341 N TYR A 178 22.293 -32.951 -3.575 1.00 37.72 +ATOM 1342 CA TYR A 178 21.625 -33.390 -2.362 1.00 38.11 +ATOM 1343 C TYR A 178 22.388 -34.595 -1.845 1.00 42.85 +ATOM 1344 O TYR A 178 22.788 -35.461 -2.625 1.00 41.57 +ATOM 1345 CB TYR A 178 20.175 -33.785 -2.663 1.00 39.14 +ATOM 1346 CG TYR A 178 19.366 -32.725 -3.382 1.00 40.46 +ATOM 1347 CD1 TYR A 178 18.652 -31.767 -2.670 1.00 42.24 +ATOM 1348 CD2 TYR A 178 19.283 -32.706 -4.771 1.00 40.87 +ATOM 1349 CE1 TYR A 178 17.890 -30.814 -3.319 1.00 43.03 +ATOM 1350 CE2 TYR A 178 18.519 -31.753 -5.429 1.00 41.47 +ATOM 1351 CZ TYR A 178 17.822 -30.812 -4.696 1.00 47.02 +ATOM 1352 OH TYR A 178 17.048 -29.865 -5.336 1.00 45.58 +ATOM 1353 N ARG A 179 22.608 -34.639 -0.536 1.00 41.21 +ATOM 1354 CA ARG A 179 23.342 -35.749 0.061 1.00 41.71 +ATOM 1355 C ARG A 179 22.745 -36.193 1.390 1.00 46.38 +ATOM 1356 O ARG A 179 22.590 -35.397 2.318 1.00 45.34 +ATOM 1357 CB ARG A 179 24.815 -35.381 0.247 1.00 42.74 +ATOM 1358 CG ARG A 179 25.632 -35.462 -1.032 1.00 53.44 +ATOM 1359 CD ARG A 179 27.053 -34.971 -0.808 1.00 63.75 +ATOM 1360 NE ARG A 179 27.700 -34.603 -2.064 1.00 69.55 +ATOM 1361 CZ ARG A 179 28.272 -35.474 -2.889 1.00 83.07 +ATOM 1362 NH1 ARG A 179 28.286 -36.766 -2.587 1.00 66.46 +ATOM 1363 NH2 ARG A 179 28.837 -35.051 -4.014 1.00 71.58 +ATOM 1364 N SER A 180 22.421 -37.476 1.472 1.00 44.39 +ATOM 1365 CA SER A 180 21.864 -38.049 2.685 1.00 45.10 +ATOM 1366 C SER A 180 22.971 -38.195 3.722 1.00 51.76 +ATOM 1367 O SER A 180 24.149 -38.262 3.381 1.00 51.26 +ATOM 1368 CB SER A 180 21.246 -39.417 2.384 1.00 48.37 +ATOM 1369 OG SER A 180 20.716 -40.010 3.556 1.00 56.93 +ATOM 1370 N LYS A 181 22.583 -38.238 4.989 1.00 50.88 +ATOM 1371 CA LYS A 181 23.535 -38.408 6.081 1.00 51.54 +ATOM 1372 C LYS A 181 23.546 -39.871 6.523 1.00 58.93 +ATOM 1373 O LYS A 181 24.160 -40.226 7.528 1.00 58.59 +ATOM 1374 CB LYS A 181 23.168 -37.497 7.254 1.00 52.85 +ATOM 1375 CG LYS A 181 23.097 -36.028 6.884 1.00 52.12 +ATOM 1376 CD LYS A 181 22.925 -35.156 8.108 1.00 53.80 +ATOM 1377 CE LYS A 181 21.746 -34.212 7.954 1.00 53.88 +ATOM 1378 NZ LYS A 181 21.197 -33.796 9.271 1.00 55.93 +ATOM 1379 N LYS A 182 22.861 -40.715 5.756 1.00 58.32 +ATOM 1380 CA LYS A 182 22.786 -42.145 6.046 1.00 59.48 +ATOM 1381 C LYS A 182 23.745 -42.904 5.130 1.00 66.83 +ATOM 1382 O LYS A 182 24.169 -42.379 4.101 1.00 66.69 +ATOM 1383 CB LYS A 182 21.355 -42.648 5.848 1.00 62.07 +ATOM 1384 CG LYS A 182 21.010 -43.891 6.649 1.00 77.51 +ATOM 1385 CD LYS A 182 19.511 -44.148 6.651 1.00 87.82 +ATOM 1386 CE LYS A 182 19.112 -45.081 7.785 1.00 99.62 +ATOM 1387 NZ LYS A 182 19.365 -44.474 9.123 1.00109.45 +ATOM 1388 N THR A 183 24.095 -44.131 5.510 1.00 65.73 +ATOM 1389 CA THR A 183 25.014 -44.943 4.713 1.00 66.56 +ATOM 1390 C THR A 183 24.612 -44.978 3.238 1.00 72.38 +ATOM 1391 O THR A 183 23.470 -44.677 2.888 1.00 72.14 +ATOM 1392 CB THR A 183 25.183 -46.365 5.290 1.00 75.55 +ATOM 1393 OG1 THR A 183 25.212 -46.307 6.722 1.00 75.49 +ATOM 1394 CG2 THR A 183 26.474 -46.996 4.790 1.00 74.81 +ATOM 1395 N VAL A 184 25.564 -45.326 2.380 1.00 70.05 +ATOM 1396 CA VAL A 184 25.323 -45.392 0.942 1.00 70.26 +ATOM 1397 C VAL A 184 24.662 -46.711 0.556 1.00 74.36 +ATOM 1398 O VAL A 184 23.868 -46.768 -0.384 1.00 73.83 +ATOM 1399 CB VAL A 184 26.625 -45.170 0.147 1.00 74.32 +ATOM 1400 CG1 VAL A 184 27.651 -46.240 0.488 1.00 74.18 +ATOM 1401 CG2 VAL A 184 26.337 -45.152 -1.343 1.00 74.11 +ATOM 1402 N GLU A 185 24.997 -47.765 1.295 1.00 71.15 +ATOM 1403 CA GLU A 185 24.449 -49.094 1.050 1.00 70.92 +ATOM 1404 C GLU A 185 23.180 -49.325 1.864 1.00 73.95 +ATOM 1405 O GLU A 185 22.737 -50.461 2.034 1.00 73.63 +ATOM 1406 CB GLU A 185 25.489 -50.163 1.394 1.00 72.38 +ATOM 1407 CG GLU A 185 26.760 -50.080 0.561 1.00 82.44 +ATOM 1408 CD GLU A 185 27.902 -49.414 1.304 1.00102.14 +ATOM 1409 OE1 GLU A 185 27.677 -48.933 2.435 1.00 95.18 +ATOM 1410 OE2 GLU A 185 29.025 -49.377 0.759 1.00 96.35 +ATOM 1411 N ASN A 186 22.601 -48.240 2.368 1.00 69.78 +ATOM 1412 CA ASN A 186 21.384 -48.323 3.166 1.00 69.27 +ATOM 1413 C ASN A 186 20.126 -48.202 2.306 1.00 71.68 +ATOM 1414 O ASN A 186 19.431 -49.191 2.055 1.00 71.20 +ATOM 1415 CB ASN A 186 21.381 -47.252 4.258 1.00 70.57 +ATOM 1416 CG ASN A 186 21.027 -47.811 5.625 1.00 97.72 +ATOM 1417 OD1 ASN A 186 21.835 -47.766 6.554 1.00 94.77 +ATOM 1418 ND2 ASN A 186 19.817 -48.343 5.753 1.00 88.91 +ATOM 1419 N PHE A 187 19.832 -46.983 1.865 1.00 66.74 +ATOM 1420 CA PHE A 187 18.646 -46.732 1.056 1.00 65.64 +ATOM 1421 C PHE A 187 18.819 -47.136 -0.405 1.00 66.16 +ATOM 1422 O PHE A 187 19.919 -47.470 -0.847 1.00 64.73 +ATOM 1423 CB PHE A 187 18.206 -45.266 1.164 1.00 67.77 +ATOM 1424 CG PHE A 187 19.294 -44.275 0.849 1.00 69.57 +ATOM 1425 CD1 PHE A 187 19.453 -43.785 -0.439 1.00 72.79 +ATOM 1426 CD2 PHE A 187 20.148 -43.822 1.843 1.00 72.01 +ATOM 1427 CE1 PHE A 187 20.450 -42.871 -0.732 1.00 73.86 +ATOM 1428 CE2 PHE A 187 21.150 -42.909 1.557 1.00 74.98 +ATOM 1429 CZ PHE A 187 21.302 -42.432 0.266 1.00 73.10 +ATOM 1430 N LYS A 188 17.710 -47.118 -1.139 1.00 61.26 +ATOM 1431 CA LYS A 188 17.706 -47.458 -2.555 1.00 60.14 +ATOM 1432 C LYS A 188 17.755 -46.164 -3.364 1.00 61.32 +ATOM 1433 O LYS A 188 16.808 -45.377 -3.352 1.00 60.79 +ATOM 1434 CB LYS A 188 16.451 -48.263 -2.905 1.00 62.77 +ATOM 1435 CG LYS A 188 16.134 -48.311 -4.393 1.00 79.17 +ATOM 1436 CD LYS A 188 14.931 -49.199 -4.679 1.00 90.33 +ATOM 1437 CE LYS A 188 13.668 -48.640 -4.038 1.00100.95 +ATOM 1438 NZ LYS A 188 12.440 -49.351 -4.496 1.00109.34 +ATOM 1439 N MET A 189 18.883 -45.929 -4.027 1.00 55.74 +ATOM 1440 CA MET A 189 19.074 -44.713 -4.810 1.00 54.45 +ATOM 1441 C MET A 189 18.168 -44.684 -6.033 1.00 55.06 +ATOM 1442 O MET A 189 18.096 -45.653 -6.793 1.00 54.56 +ATOM 1443 CB MET A 189 20.541 -44.565 -5.233 1.00 56.78 +ATOM 1444 CG MET A 189 20.837 -43.303 -6.044 1.00 60.41 +ATOM 1445 SD MET A 189 21.313 -41.869 -5.033 1.00 64.42 +ATOM 1446 CE MET A 189 23.103 -41.992 -5.097 1.00 60.91 +ATOM 1447 N PRO A 190 17.461 -43.565 -6.238 1.00 49.23 +ATOM 1448 CA PRO A 190 16.593 -43.493 -7.417 1.00 48.20 +ATOM 1449 C PRO A 190 17.425 -43.286 -8.675 1.00 49.51 +ATOM 1450 O PRO A 190 18.616 -43.000 -8.605 1.00 49.47 +ATOM 1451 CB PRO A 190 15.739 -42.252 -7.144 1.00 49.96 +ATOM 1452 CG PRO A 190 16.609 -41.383 -6.301 1.00 54.71 +ATOM 1453 CD PRO A 190 17.427 -42.321 -5.446 1.00 50.43 +ATOM 1454 N GLY A 191 16.799 -43.448 -9.828 1.00 44.20 +ATOM 1455 CA GLY A 191 17.485 -43.249 -11.086 1.00 42.99 +ATOM 1456 C GLY A 191 17.142 -41.877 -11.621 1.00 43.75 +ATOM 1457 O GLY A 191 16.618 -41.028 -10.898 1.00 42.92 +ATOM 1458 N PHE A 192 17.441 -41.657 -12.891 1.00 38.58 +ATOM 1459 CA PHE A 192 17.134 -40.389 -13.524 1.00 37.31 +ATOM 1460 C PHE A 192 15.618 -40.177 -13.541 1.00 38.57 +ATOM 1461 O PHE A 192 14.859 -41.053 -13.934 1.00 38.02 +ATOM 1462 CB PHE A 192 17.682 -40.378 -14.950 1.00 39.02 +ATOM 1463 CG PHE A 192 17.375 -39.118 -15.710 1.00 40.72 +ATOM 1464 CD1 PHE A 192 16.196 -38.995 -16.427 1.00 43.70 +ATOM 1465 CD2 PHE A 192 18.268 -38.061 -15.716 1.00 42.55 +ATOM 1466 CE1 PHE A 192 15.911 -37.841 -17.123 1.00 44.40 +ATOM 1467 CE2 PHE A 192 17.990 -36.907 -16.418 1.00 45.16 +ATOM 1468 CZ PHE A 192 16.816 -36.799 -17.129 1.00 43.44 +ATOM 1469 N HIS A 193 15.182 -39.008 -13.104 1.00 33.66 +ATOM 1470 CA HIS A 193 13.768 -38.682 -13.119 1.00 33.37 +ATOM 1471 C HIS A 193 13.591 -37.173 -13.021 1.00 37.49 +ATOM 1472 O HIS A 193 14.565 -36.411 -13.051 1.00 36.67 +ATOM 1473 CB HIS A 193 13.020 -39.400 -11.993 1.00 33.84 +ATOM 1474 CG HIS A 193 13.425 -38.953 -10.626 1.00 36.91 +ATOM 1475 ND1 HIS A 193 14.576 -39.394 -10.009 1.00 38.43 +ATOM 1476 CD2 HIS A 193 12.846 -38.084 -9.766 1.00 38.55 +ATOM 1477 CE1 HIS A 193 14.681 -38.825 -8.822 1.00 37.99 +ATOM 1478 NE2 HIS A 193 13.647 -38.020 -8.653 1.00 38.33 +ATOM 1479 N PHE A 194 12.341 -36.746 -12.927 1.00 34.31 +ATOM 1480 CA PHE A 194 12.024 -35.332 -12.859 1.00 33.95 +ATOM 1481 C PHE A 194 11.149 -35.042 -11.656 1.00 37.09 +ATOM 1482 O PHE A 194 10.544 -35.941 -11.077 1.00 35.81 +ATOM 1483 CB PHE A 194 11.243 -34.912 -14.108 1.00 35.82 +ATOM 1484 CG PHE A 194 12.068 -34.859 -15.361 1.00 37.14 +ATOM 1485 CD1 PHE A 194 12.819 -33.733 -15.664 1.00 39.67 +ATOM 1486 CD2 PHE A 194 12.140 -35.961 -16.204 1.00 39.56 +ATOM 1487 CE1 PHE A 194 13.589 -33.687 -16.806 1.00 41.01 +ATOM 1488 CE2 PHE A 194 12.914 -35.926 -17.350 1.00 42.11 +ATOM 1489 CZ PHE A 194 13.644 -34.792 -17.649 1.00 40.50 +ATOM 1490 N VAL A 195 11.060 -33.762 -11.319 1.00 33.75 +ATOM 1491 CA VAL A 195 10.173 -33.294 -10.274 1.00 33.51 +ATOM 1492 C VAL A 195 9.546 -32.001 -10.756 1.00 37.54 +ATOM 1493 O VAL A 195 10.243 -31.018 -10.997 1.00 37.68 +ATOM 1494 CB VAL A 195 10.867 -33.092 -8.916 1.00 37.26 +ATOM 1495 CG1 VAL A 195 9.851 -32.595 -7.898 1.00 36.49 +ATOM 1496 CG2 VAL A 195 11.509 -34.391 -8.432 1.00 37.43 +ATOM 1497 N ASP A 196 8.227 -32.016 -10.912 1.00 34.16 +ATOM 1498 CA ASP A 196 7.484 -30.833 -11.312 1.00 33.35 +ATOM 1499 C ASP A 196 7.265 -29.997 -10.058 1.00 36.41 +ATOM 1500 O ASP A 196 6.878 -30.529 -9.016 1.00 35.29 +ATOM 1501 CB ASP A 196 6.127 -31.234 -11.893 1.00 34.69 +ATOM 1502 CG ASP A 196 6.225 -31.723 -13.329 1.00 40.05 +ATOM 1503 OD1 ASP A 196 7.175 -31.324 -14.037 1.00 39.47 +ATOM 1504 OD2 ASP A 196 5.341 -32.493 -13.754 1.00 42.25 +ATOM 1505 N HIS A 197 7.519 -28.696 -10.165 1.00 33.16 +ATOM 1506 CA HIS A 197 7.360 -27.770 -9.046 1.00 33.24 +ATOM 1507 C HIS A 197 6.443 -26.609 -9.424 1.00 36.34 +ATOM 1508 O HIS A 197 6.475 -26.113 -10.544 1.00 35.45 +ATOM 1509 CB HIS A 197 8.718 -27.149 -8.657 1.00 33.82 +ATOM 1510 CG HIS A 197 9.715 -28.123 -8.111 1.00 37.20 +ATOM 1511 ND1 HIS A 197 9.800 -28.425 -6.768 1.00 39.07 +ATOM 1512 CD2 HIS A 197 10.731 -28.787 -8.711 1.00 38.74 +ATOM 1513 CE1 HIS A 197 10.796 -29.272 -6.571 1.00 38.15 +ATOM 1514 NE2 HIS A 197 11.376 -29.508 -7.734 1.00 38.47 +ATOM 1515 N ARG A 198 5.688 -26.127 -8.451 1.00 33.46 +ATOM 1516 CA ARG A 198 4.866 -24.938 -8.636 1.00 33.09 +ATOM 1517 C ARG A 198 4.860 -24.206 -7.307 1.00 37.40 +ATOM 1518 O ARG A 198 4.098 -24.542 -6.399 1.00 37.26 +ATOM 1519 CB ARG A 198 3.441 -25.253 -9.094 1.00 31.37 +ATOM 1520 CG ARG A 198 2.754 -24.023 -9.695 1.00 40.14 +ATOM 1521 CD ARG A 198 1.327 -24.297 -10.151 1.00 42.85 +ATOM 1522 NE ARG A 198 1.270 -25.284 -11.228 1.00 48.20 +ATOM 1523 CZ ARG A 198 1.158 -24.986 -12.519 1.00 58.26 +ATOM 1524 NH1 ARG A 198 1.100 -23.722 -12.907 1.00 44.55 +ATOM 1525 NH2 ARG A 198 1.103 -25.957 -13.424 1.00 44.23 +ATOM 1526 N LEU A 199 5.777 -23.256 -7.182 1.00 34.97 +ATOM 1527 CA LEU A 199 5.940 -22.470 -5.967 1.00 35.64 +ATOM 1528 C LEU A 199 5.203 -21.154 -6.143 1.00 40.02 +ATOM 1529 O LEU A 199 5.525 -20.376 -7.039 1.00 39.24 +ATOM 1530 CB LEU A 199 7.431 -22.210 -5.725 1.00 36.21 +ATOM 1531 CG LEU A 199 7.902 -21.833 -4.316 1.00 41.93 +ATOM 1532 CD1 LEU A 199 9.382 -22.187 -4.136 1.00 42.61 +ATOM 1533 CD2 LEU A 199 7.671 -20.352 -4.045 1.00 43.64 +ATOM 1534 N GLU A 200 4.208 -20.908 -5.294 1.00 37.36 +ATOM 1535 CA GLU A 200 3.420 -19.685 -5.390 1.00 37.31 +ATOM 1536 C GLU A 200 3.384 -18.880 -4.090 1.00 41.10 +ATOM 1537 O GLU A 200 3.372 -19.440 -2.995 1.00 39.95 +ATOM 1538 CB GLU A 200 1.993 -20.002 -5.852 1.00 38.84 +ATOM 1539 CG GLU A 200 1.187 -20.847 -4.873 1.00 46.92 +ATOM 1540 CD GLU A 200 -0.213 -21.152 -5.382 1.00 58.01 +ATOM 1541 OE1 GLU A 200 -0.841 -20.255 -5.983 1.00 41.53 +ATOM 1542 OE2 GLU A 200 -0.690 -22.288 -5.170 1.00 44.81 +ATOM 1543 N ARG A 201 3.362 -17.559 -4.225 1.00 38.46 +ATOM 1544 CA ARG A 201 3.299 -16.671 -3.074 1.00 38.68 +ATOM 1545 C ARG A 201 1.830 -16.469 -2.707 1.00 45.96 +ATOM 1546 O ARG A 201 1.024 -16.057 -3.542 1.00 45.41 +ATOM 1547 CB ARG A 201 3.966 -15.329 -3.399 1.00 36.76 +ATOM 1548 CG ARG A 201 5.424 -15.418 -3.831 1.00 39.92 +ATOM 1549 CD ARG A 201 6.367 -15.444 -2.629 1.00 45.32 +ATOM 1550 NE ARG A 201 6.328 -14.198 -1.863 1.00 49.10 +ATOM 1551 CZ ARG A 201 6.842 -13.046 -2.279 1.00 59.57 +ATOM 1552 NH1 ARG A 201 7.442 -12.972 -3.459 1.00 49.48 +ATOM 1553 NH2 ARG A 201 6.757 -11.966 -1.515 1.00 44.37 +ATOM 1554 N LEU A 202 1.480 -16.799 -1.470 1.00 45.00 +ATOM 1555 CA LEU A 202 0.103 -16.670 -1.009 1.00 46.07 +ATOM 1556 C LEU A 202 -0.180 -15.278 -0.452 1.00 51.89 +ATOM 1557 O LEU A 202 -1.102 -14.600 -0.903 1.00 51.49 +ATOM 1558 CB LEU A 202 -0.229 -17.752 0.025 1.00 46.07 +ATOM 1559 CG LEU A 202 0.022 -19.192 -0.438 1.00 50.98 +ATOM 1560 CD1 LEU A 202 -0.671 -20.200 0.470 1.00 51.14 +ATOM 1561 CD2 LEU A 202 -0.415 -19.388 -1.889 1.00 52.56 +ATOM 1562 N GLU A 203 0.624 -14.852 0.517 1.00 49.50 +ATOM 1563 CA GLU A 203 0.448 -13.541 1.131 1.00 49.73 +ATOM 1564 C GLU A 203 1.767 -12.817 1.394 1.00 55.06 +ATOM 1565 O GLU A 203 2.843 -13.421 1.385 1.00 54.27 +ATOM 1566 CB GLU A 203 -0.334 -13.667 2.442 1.00 51.09 +ATOM 1567 CG GLU A 203 -1.677 -14.368 2.307 1.00 61.38 +ATOM 1568 CD GLU A 203 -2.551 -14.203 3.538 1.00 74.55 +ATOM 1569 OE1 GLU A 203 -2.407 -13.177 4.236 1.00 62.23 +ATOM 1570 OE2 GLU A 203 -3.378 -15.102 3.803 1.00 62.96 +ATOM 1571 N GLU A 204 1.660 -11.518 1.652 1.00 52.84 +ATOM 1572 CA GLU A 204 2.810 -10.676 1.957 1.00 53.21 +ATOM 1573 C GLU A 204 2.318 -9.341 2.511 1.00 57.93 +ATOM 1574 O GLU A 204 1.321 -8.794 2.039 1.00 57.46 +ATOM 1575 CB GLU A 204 3.651 -10.432 0.704 1.00 54.42 +ATOM 1576 CG GLU A 204 2.900 -9.721 -0.405 1.00 62.38 +ATOM 1577 CD GLU A 204 3.589 -9.848 -1.747 1.00 77.47 +ATOM 1578 OE1 GLU A 204 4.002 -10.972 -2.094 1.00 63.67 +ATOM 1579 OE2 GLU A 204 3.713 -8.826 -2.457 1.00 69.10 +ATOM 1580 N SER A 205 3.025 -8.824 3.508 1.00 54.87 +ATOM 1581 CA SER A 205 2.669 -7.554 4.127 1.00 54.80 +ATOM 1582 C SER A 205 3.890 -6.891 4.760 1.00 59.72 +ATOM 1583 O SER A 205 4.967 -7.490 4.840 1.00 58.94 +ATOM 1584 CB SER A 205 1.583 -7.764 5.185 1.00 57.30 +ATOM 1585 OG SER A 205 0.921 -6.546 5.492 1.00 63.01 +ATOM 1586 N ASP A 206 3.715 -5.653 5.212 1.00 57.25 +ATOM 1587 CA ASP A 206 4.796 -4.915 5.859 1.00 57.21 +ATOM 1588 C ASP A 206 6.046 -4.859 4.990 1.00 61.01 +ATOM 1589 O ASP A 206 7.121 -5.294 5.409 1.00 60.90 +ATOM 1590 CB ASP A 206 5.139 -5.556 7.204 1.00 59.20 +ATOM 1591 CG ASP A 206 5.557 -4.539 8.243 1.00 71.84 +ATOM 1592 OD1 ASP A 206 5.061 -3.392 8.186 1.00 73.07 +ATOM 1593 OD2 ASP A 206 6.387 -4.884 9.111 1.00 77.61 +ATOM 1594 N LYS A 207 5.903 -4.322 3.783 1.00 57.32 +ATOM 1595 CA LYS A 207 7.030 -4.205 2.866 1.00 57.19 +ATOM 1596 C LYS A 207 7.742 -5.547 2.698 1.00 60.49 +ATOM 1597 O LYS A 207 8.975 -5.614 2.673 1.00 60.68 +ATOM 1598 CB LYS A 207 8.009 -3.137 3.360 1.00 59.94 +ATOM 1599 CG LYS A 207 8.920 -2.581 2.272 1.00 73.68 +ATOM 1600 CD LYS A 207 9.595 -1.293 2.717 1.00 82.06 +ATOM 1601 CE LYS A 207 10.597 -0.805 1.683 1.00 93.26 +ATOM 1602 NZ LYS A 207 11.283 0.451 2.104 1.00101.48 +ATOM 1603 N GLU A 208 6.948 -6.608 2.586 1.00 55.55 +ATOM 1604 CA GLU A 208 7.455 -7.968 2.410 1.00 54.26 +ATOM 1605 C GLU A 208 8.190 -8.539 3.624 1.00 55.86 +ATOM 1606 O GLU A 208 8.865 -9.565 3.520 1.00 54.91 +ATOM 1607 CB GLU A 208 8.308 -8.086 1.142 1.00 55.41 +ATOM 1608 CG GLU A 208 8.087 -9.387 0.372 1.00 62.17 +ATOM 1609 CD GLU A 208 8.645 -9.344 -1.041 1.00 71.78 +ATOM 1610 OE1 GLU A 208 9.839 -9.022 -1.204 1.00 60.10 +ATOM 1611 OE2 GLU A 208 7.892 -9.649 -1.989 1.00 59.51 +ATOM 1612 N MET A 209 8.027 -7.897 4.779 1.00 51.50 +ATOM 1613 CA MET A 209 8.671 -8.362 6.007 1.00 50.62 +ATOM 1614 C MET A 209 8.034 -9.642 6.550 1.00 53.06 +ATOM 1615 O MET A 209 8.612 -10.324 7.395 1.00 53.11 +ATOM 1616 CB MET A 209 8.693 -7.261 7.068 1.00 52.99 +ATOM 1617 CG MET A 209 9.855 -6.284 6.898 1.00 56.72 +ATOM 1618 SD MET A 209 10.172 -5.270 8.352 1.00 60.72 +ATOM 1619 CE MET A 209 11.138 -6.387 9.333 1.00 57.31 +ATOM 1620 N PHE A 210 6.851 -9.967 6.039 1.00 48.19 +ATOM 1621 CA PHE A 210 6.134 -11.187 6.411 1.00 47.50 +ATOM 1622 C PHE A 210 5.652 -11.812 5.103 1.00 50.37 +ATOM 1623 O PHE A 210 5.012 -11.139 4.293 1.00 50.06 +ATOM 1624 CB PHE A 210 4.935 -10.865 7.314 1.00 49.10 +ATOM 1625 CG PHE A 210 4.038 -12.043 7.570 1.00 50.36 +ATOM 1626 CD1 PHE A 210 4.408 -13.029 8.471 1.00 53.30 +ATOM 1627 CD2 PHE A 210 2.829 -12.171 6.902 1.00 52.30 +ATOM 1628 CE1 PHE A 210 3.591 -14.122 8.701 1.00 54.05 +ATOM 1629 CE2 PHE A 210 2.011 -13.264 7.123 1.00 54.97 +ATOM 1630 CZ PHE A 210 2.394 -14.241 8.027 1.00 53.01 +ATOM 1631 N VAL A 211 5.996 -13.078 4.879 1.00 45.81 +ATOM 1632 CA VAL A 211 5.651 -13.751 3.627 1.00 44.82 +ATOM 1633 C VAL A 211 5.033 -15.138 3.795 1.00 47.73 +ATOM 1634 O VAL A 211 5.523 -15.962 4.568 1.00 46.73 +ATOM 1635 CB VAL A 211 6.878 -13.825 2.687 1.00 48.01 +ATOM 1636 CG1 VAL A 211 6.587 -14.704 1.483 1.00 47.75 +ATOM 1637 CG2 VAL A 211 7.320 -12.435 2.259 1.00 47.54 +ATOM 1638 N VAL A 212 3.987 -15.404 3.018 1.00 43.76 +ATOM 1639 CA VAL A 212 3.337 -16.709 3.023 1.00 43.21 +ATOM 1640 C VAL A 212 3.470 -17.359 1.645 1.00 45.09 +ATOM 1641 O VAL A 212 2.987 -16.824 0.646 1.00 44.17 +ATOM 1642 CB VAL A 212 1.862 -16.611 3.449 1.00 47.28 +ATOM 1643 CG1 VAL A 212 1.266 -18.008 3.599 1.00 47.19 +ATOM 1644 CG2 VAL A 212 1.733 -15.824 4.747 1.00 47.15 +ATOM 1645 N GLN A 213 4.133 -18.509 1.583 1.00 40.39 +ATOM 1646 CA GLN A 213 4.296 -19.179 0.298 1.00 39.23 +ATOM 1647 C GLN A 213 3.893 -20.646 0.290 1.00 42.22 +ATOM 1648 O GLN A 213 3.764 -21.280 1.339 1.00 41.51 +ATOM 1649 CB GLN A 213 5.685 -18.945 -0.308 1.00 40.02 +ATOM 1650 CG GLN A 213 6.829 -19.626 0.418 1.00 44.17 +ATOM 1651 CD GLN A 213 8.162 -19.396 -0.270 1.00 50.95 +ATOM 1652 OE1 GLN A 213 8.569 -18.257 -0.502 1.00 47.91 +ATOM 1653 NE2 GLN A 213 8.848 -20.481 -0.604 1.00 35.96 +ATOM 1654 N HIS A 214 3.643 -21.165 -0.906 1.00 37.94 +ATOM 1655 CA HIS A 214 3.184 -22.532 -1.052 1.00 37.42 +ATOM 1656 C HIS A 214 3.899 -23.232 -2.195 1.00 41.37 +ATOM 1657 O HIS A 214 4.270 -22.607 -3.188 1.00 40.96 +ATOM 1658 CB HIS A 214 1.670 -22.534 -1.288 1.00 37.70 +ATOM 1659 CG HIS A 214 1.098 -23.885 -1.588 1.00 40.57 +ATOM 1660 ND1 HIS A 214 0.484 -24.663 -0.629 1.00 42.21 +ATOM 1661 CD2 HIS A 214 1.008 -24.577 -2.748 1.00 41.71 +ATOM 1662 CE1 HIS A 214 0.054 -25.783 -1.183 1.00 41.38 +ATOM 1663 NE2 HIS A 214 0.361 -25.755 -2.468 1.00 41.68 +ATOM 1664 N GLU A 215 4.092 -24.537 -2.045 1.00 38.17 +ATOM 1665 CA GLU A 215 4.742 -25.320 -3.078 1.00 38.13 +ATOM 1666 C GLU A 215 4.055 -26.660 -3.257 1.00 43.21 +ATOM 1667 O GLU A 215 3.558 -27.253 -2.301 1.00 43.53 +ATOM 1668 CB GLU A 215 6.231 -25.529 -2.766 1.00 39.18 +ATOM 1669 CG GLU A 215 7.135 -25.476 -3.995 1.00 48.17 +ATOM 1670 CD GLU A 215 8.310 -26.432 -3.906 1.00 64.59 +ATOM 1671 OE1 GLU A 215 8.972 -26.472 -2.848 1.00 59.45 +ATOM 1672 OE2 GLU A 215 8.577 -27.140 -4.897 1.00 54.08 +ATOM 1673 N HIS A 216 4.043 -27.133 -4.496 1.00 39.24 +ATOM 1674 CA HIS A 216 3.494 -28.431 -4.821 1.00 38.88 +ATOM 1675 C HIS A 216 4.519 -29.091 -5.738 1.00 40.70 +ATOM 1676 O HIS A 216 4.889 -28.529 -6.763 1.00 39.99 +ATOM 1677 CB HIS A 216 2.144 -28.289 -5.523 1.00 40.04 +ATOM 1678 CG HIS A 216 1.362 -29.561 -5.581 1.00 43.79 +ATOM 1679 ND1 HIS A 216 0.584 -29.910 -6.664 1.00 45.73 +ATOM 1680 CD2 HIS A 216 1.241 -30.575 -4.689 1.00 45.64 +ATOM 1681 CE1 HIS A 216 0.018 -31.082 -6.436 1.00 45.21 +ATOM 1682 NE2 HIS A 216 0.402 -31.507 -5.247 1.00 45.42 +ATOM 1683 N ALA A 217 5.019 -30.255 -5.336 1.00 35.86 +ATOM 1684 CA ALA A 217 6.030 -30.953 -6.120 1.00 34.97 +ATOM 1685 C ALA A 217 5.716 -32.442 -6.278 1.00 36.80 +ATOM 1686 O ALA A 217 5.309 -33.108 -5.324 1.00 34.15 +ATOM 1687 CB ALA A 217 7.414 -30.751 -5.502 1.00 35.47 +ATOM 1688 N VAL A 218 5.922 -32.952 -7.492 1.00 33.43 +ATOM 1689 CA VAL A 218 5.658 -34.349 -7.795 1.00 33.88 +ATOM 1690 C VAL A 218 6.764 -34.994 -8.623 1.00 38.89 +ATOM 1691 O VAL A 218 7.104 -34.520 -9.717 1.00 38.68 +ATOM 1692 CB VAL A 218 4.276 -34.529 -8.472 1.00 38.01 +ATOM 1693 CG1 VAL A 218 4.068 -35.969 -8.903 1.00 37.73 +ATOM 1694 CG2 VAL A 218 3.163 -34.086 -7.546 1.00 37.74 +ATOM 1695 N ALA A 219 7.311 -36.089 -8.101 1.00 35.93 +ATOM 1696 CA ALA A 219 8.347 -36.835 -8.798 1.00 35.53 +ATOM 1697 C ALA A 219 7.675 -37.698 -9.852 1.00 39.48 +ATOM 1698 O ALA A 219 6.609 -38.262 -9.616 1.00 38.75 +ATOM 1699 CB ALA A 219 9.135 -37.703 -7.824 1.00 36.11 +ATOM 1700 N LYS A 220 8.287 -37.789 -11.026 1.00 36.18 +ATOM 1701 CA LYS A 220 7.697 -38.582 -12.092 1.00 35.71 +ATOM 1702 C LYS A 220 8.651 -38.797 -13.243 1.00 40.04 +ATOM 1703 O LYS A 220 9.703 -38.158 -13.326 1.00 38.89 +ATOM 1704 CB LYS A 220 6.410 -37.930 -12.603 1.00 37.80 +ATOM 1705 CG LYS A 220 6.550 -36.461 -12.986 1.00 51.72 +ATOM 1706 CD LYS A 220 5.368 -35.972 -13.813 1.00 56.76 +ATOM 1707 CE LYS A 220 4.336 -35.277 -12.941 1.00 64.15 +ATOM 1708 NZ LYS A 220 3.368 -34.479 -13.747 1.00 71.16 +ATOM 1709 N PHE A 221 8.272 -39.712 -14.127 1.00 37.77 +ATOM 1710 CA PHE A 221 9.052 -40.004 -15.316 1.00 38.43 +ATOM 1711 C PHE A 221 8.440 -39.211 -16.464 1.00 42.22 +ATOM 1712 O PHE A 221 7.339 -38.671 -16.339 1.00 41.48 +ATOM 1713 CB PHE A 221 9.022 -41.504 -15.632 1.00 40.74 +ATOM 1714 CG PHE A 221 9.784 -42.350 -14.645 1.00 42.90 +ATOM 1715 CD1 PHE A 221 9.139 -43.327 -13.903 1.00 46.51 +ATOM 1716 CD2 PHE A 221 11.144 -42.166 -14.459 1.00 45.24 +ATOM 1717 CE1 PHE A 221 9.838 -44.107 -12.994 1.00 47.59 +ATOM 1718 CE2 PHE A 221 11.849 -42.947 -13.559 1.00 48.37 +ATOM 1719 CZ PHE A 221 11.194 -43.918 -12.826 1.00 46.67 +ATOM 1720 N CYS A 222 9.171 -39.106 -17.565 1.00 39.63 +ATOM 1721 CA CYS A 222 8.678 -38.377 -18.723 1.00 40.18 +ATOM 1722 C CYS A 222 7.403 -39.041 -19.228 1.00 44.58 +ATOM 1723 O CYS A 222 7.356 -40.255 -19.403 1.00 43.68 +ATOM 1724 CB CYS A 222 9.736 -38.357 -19.830 1.00 40.67 +ATOM 1725 SG CYS A 222 9.158 -37.719 -21.417 1.00 44.59 +ATOM 1726 N ASP A 223 6.373 -38.234 -19.453 1.00 42.67 +ATOM 1727 CA ASP A 223 5.088 -38.729 -19.935 1.00 43.63 +ATOM 1728 C ASP A 223 5.172 -39.430 -21.289 1.00 47.85 +ATOM 1729 O ASP A 223 4.493 -40.430 -21.521 1.00 47.95 +ATOM 1730 CB ASP A 223 4.080 -37.579 -20.034 1.00 45.90 +ATOM 1731 CG ASP A 223 2.815 -37.973 -20.771 1.00 58.69 +ATOM 1732 OD1 ASP A 223 2.008 -38.743 -20.202 1.00 59.26 +ATOM 1733 OD2 ASP A 223 2.630 -37.513 -21.917 1.00 66.99 +ATOM 1734 N LEU A 224 5.977 -38.877 -22.191 1.00 44.20 +ATOM 1735 CA LEU A 224 6.101 -39.407 -23.547 1.00 43.65 +ATOM 1736 C LEU A 224 6.606 -40.837 -23.642 1.00 49.13 +ATOM 1737 O LEU A 224 7.534 -41.230 -22.936 1.00 49.23 +ATOM 1738 CB LEU A 224 6.962 -38.485 -24.410 1.00 43.27 +ATOM 1739 CG LEU A 224 6.628 -36.998 -24.292 1.00 47.26 +ATOM 1740 CD1 LEU A 224 7.478 -36.182 -25.252 1.00 46.77 +ATOM 1741 CD2 LEU A 224 5.140 -36.754 -24.528 1.00 49.44 +ATOM 1742 N PRO A 225 6.009 -41.628 -24.552 1.00 46.47 +ATOM 1743 CA PRO A 225 6.385 -43.022 -24.809 1.00 46.23 +ATOM 1744 C PRO A 225 7.760 -43.113 -25.466 1.00 48.67 +ATOM 1745 O PRO A 225 8.150 -42.239 -26.240 1.00 48.42 +ATOM 1746 CB PRO A 225 5.301 -43.506 -25.781 1.00 48.13 +ATOM 1747 CG PRO A 225 4.752 -42.268 -26.396 1.00 52.54 +ATOM 1748 CD PRO A 225 4.916 -41.200 -25.364 1.00 48.10 +ATOM 1749 N SER A 226 8.494 -44.169 -25.134 1.00 44.09 +ATOM 1750 CA SER A 226 9.826 -44.390 -25.674 1.00 43.25 +ATOM 1751 C SER A 226 9.801 -45.533 -26.689 1.00 47.27 +ATOM 1752 O SER A 226 9.060 -46.499 -26.525 1.00 47.07 +ATOM 1753 CB SER A 226 10.801 -44.695 -24.531 1.00 45.64 +ATOM 1754 OG SER A 226 11.862 -45.530 -24.952 1.00 53.30 +ATOM 1755 N LYS A 227 10.596 -45.411 -27.748 1.00 43.71 +ATOM 1756 CA LYS A 227 10.653 -46.442 -28.781 1.00 43.28 +ATOM 1757 C LYS A 227 11.671 -47.516 -28.412 1.00 47.70 +ATOM 1758 O LYS A 227 11.664 -48.614 -28.968 1.00 47.47 +ATOM 1759 CB LYS A 227 11.032 -45.834 -30.134 1.00 45.30 +ATOM 1760 CG LYS A 227 12.422 -45.229 -30.194 1.00 55.15 +ATOM 1761 CD LYS A 227 12.975 -45.264 -31.605 1.00 62.92 +ATOM 1762 CE LYS A 227 14.329 -44.582 -31.687 1.00 67.94 +ATOM 1763 NZ LYS A 227 15.116 -45.084 -32.845 1.00 72.65 +ATOM 1764 N LEU A 228 12.559 -47.185 -27.483 1.00 44.36 +ATOM 1765 CA LEU A 228 13.601 -48.111 -27.068 1.00 44.25 +ATOM 1766 C LEU A 228 13.179 -48.845 -25.808 1.00 49.09 +ATOM 1767 O LEU A 228 13.923 -49.670 -25.274 1.00 49.22 +ATOM 1768 CB LEU A 228 14.909 -47.356 -26.837 1.00 44.12 +ATOM 1769 CG LEU A 228 15.377 -46.472 -27.997 1.00 48.68 +ATOM 1770 CD1 LEU A 228 14.981 -45.017 -27.772 1.00 48.84 +ATOM 1771 CD2 LEU A 228 16.882 -46.603 -28.208 1.00 50.70 +ATOM 1772 N GLY A 229 11.975 -48.539 -25.342 1.00 46.26 +ATOM 1773 CA GLY A 229 11.425 -49.138 -24.144 1.00 46.48 +ATOM 1774 C GLY A 229 12.136 -48.585 -22.929 1.00 51.19 +ATOM 1775 O GLY A 229 12.361 -49.294 -21.950 1.00 50.57 +ATOM 1776 N ARG A 230 12.525 -47.318 -23.009 1.00 48.37 +ATOM 1777 CA ARG A 230 13.210 -46.664 -21.902 1.00 48.22 +ATOM 1778 C ARG A 230 12.206 -45.879 -21.063 1.00 52.03 +ATOM 1779 O ARG A 230 11.174 -45.445 -21.567 1.00 51.78 +ATOM 1780 CB ARG A 230 14.307 -45.734 -22.428 1.00 48.00 +ATOM 1781 CG ARG A 230 15.708 -46.324 -22.352 1.00 60.16 +ATOM 1782 CD ARG A 230 15.805 -47.636 -23.120 1.00 69.38 +ATOM 1783 NE ARG A 230 17.074 -48.317 -22.883 1.00 74.22 +ATOM 1784 CZ ARG A 230 17.370 -49.529 -23.339 1.00 83.68 +ATOM 1785 NH1 ARG A 230 18.548 -50.071 -23.066 1.00 67.40 +ATOM 1786 NH2 ARG A 230 16.490 -50.200 -24.070 1.00 69.24 +ATOM 1787 N LEU A 231 12.510 -45.701 -19.784 1.00 48.76 +ATOM 1788 CA LEU A 231 11.632 -44.948 -18.890 1.00 49.78 +ATOM 1789 C LEU A 231 11.719 -43.450 -19.183 1.00 44.46 +ATOM 1790 O LEU A 231 12.733 -43.014 -19.770 1.00 45.44 +ATOM 1791 CB LEU A 231 12.003 -45.217 -17.429 1.00 49.97 +ATOM 1792 CG LEU A 231 11.008 -46.060 -16.628 1.00 54.78 +ATOM 1793 CD1 LEU A 231 11.530 -46.306 -15.222 1.00 54.89 +ATOM 1794 CD2 LEU A 231 9.656 -45.377 -16.590 1.00 57.54 +ATOM 1795 OXT LEU A 231 10.769 -42.715 -18.844 1.00 56.87 diff --git a/src/poli/tests/static_files_for_tests/3ned.pdb b/src/poli/tests/static_files_for_tests/3ned.pdb new file mode 100644 index 00000000..d4f145cc --- /dev/null +++ b/src/poli/tests/static_files_for_tests/3ned.pdb @@ -0,0 +1,2619 @@ +ATOM 1 N GLU A 1 -35.818 8.818 -19.132 1.00 32.22 N +ATOM 2 CA GLU A 1 -37.295 8.699 -19.441 1.00 30.19 C +ATOM 3 C GLU A 1 -38.232 8.492 -18.211 1.00 28.16 C +ATOM 4 O GLU A 1 -37.751 8.055 -17.192 1.00 26.72 O +ATOM 5 CB GLU A 1 -37.437 7.541 -20.404 1.00 31.18 C +ATOM 6 CG GLU A 1 -38.819 7.361 -20.953 1.00 29.98 C +ATOM 7 CD GLU A 1 -39.224 5.927 -20.819 1.00 32.78 C +ATOM 8 OE1 GLU A 1 -40.194 5.513 -21.521 1.00 37.90 O +ATOM 9 OE2 GLU A 1 -38.566 5.238 -19.987 1.00 32.90 O +ATOM 10 N GLU A 2 -39.545 8.772 -18.289 1.00 27.57 N +ATOM 11 CA GLU A 2 -40.389 8.707 -17.032 1.00 24.90 C +ATOM 12 C GLU A 2 -40.488 7.272 -16.468 1.00 22.80 C +ATOM 13 O GLU A 2 -40.257 7.035 -15.258 1.00 21.66 O +ATOM 14 CB GLU A 2 -41.816 9.298 -17.218 1.00 25.88 C +ATOM 15 CG GLU A 2 -42.796 8.996 -16.208 0.00 19.47 C +ATOM 16 CD GLU A 2 -42.581 9.893 -15.005 0.00 19.57 C +ATOM 17 OE1 GLU A 2 -41.522 10.551 -14.928 0.00 20.06 O +ATOM 18 OE2 GLU A 2 -43.473 9.937 -14.132 0.00 20.06 O +ATOM 19 N ASP A 3 -40.891 6.317 -17.329 1.00 20.69 N +ATOM 20 CA ASP A 3 -40.983 4.903 -16.856 1.00 18.65 C +ATOM 21 C ASP A 3 -39.646 4.390 -16.292 1.00 17.16 C +ATOM 22 O ASP A 3 -39.590 3.700 -15.230 1.00 19.43 O +ATOM 23 CB ASP A 3 -41.473 3.966 -17.983 1.00 19.58 C +ATOM 24 CG ASP A 3 -42.921 4.148 -18.323 1.00 25.15 C +ATOM 25 OD1 ASP A 3 -43.699 4.798 -17.575 1.00 29.14 O +ATOM 26 OD2 ASP A 3 -43.381 3.537 -19.341 1.00 31.16 O +ATOM 27 N ASN A 4 -38.580 4.761 -16.960 1.00 16.14 N +ATOM 28 CA ASN A 4 -37.211 4.346 -16.490 1.00 13.97 C +ATOM 29 C ASN A 4 -36.672 4.979 -15.203 1.00 11.78 C +ATOM 30 O ASN A 4 -36.111 4.292 -14.320 1.00 11.00 O +ATOM 31 CB ASN A 4 -36.203 4.555 -17.639 1.00 15.56 C +ATOM 32 CG ASN A 4 -35.023 3.671 -17.466 1.00 15.58 C +ATOM 33 OD1 ASN A 4 -33.956 4.224 -17.183 1.00 21.70 O +ATOM 34 ND2 ASN A 4 -35.142 2.217 -17.634 1.00 17.81 N +ATOM 35 N MET A 5 -36.990 6.255 -15.023 1.00 13.26 N +ATOM 36 CA MET A 5 -36.710 6.844 -13.726 1.00 12.74 C +ATOM 37 C MET A 5 -37.563 6.256 -12.571 1.00 11.37 C +ATOM 38 O MET A 5 -37.199 6.344 -11.376 1.00 12.50 O +ATOM 39 CB MET A 5 -36.835 8.370 -13.796 1.00 15.63 C +ATOM 40 CG MET A 5 -35.671 8.990 -14.530 1.00 22.56 C +ATOM 41 SD MET A 5 -35.811 10.770 -14.808 1.00 37.17 S +ATOM 42 CE MET A 5 -35.514 11.319 -13.101 1.00 37.36 C +ATOM 43 N AALA A 6 -38.688 5.703 -12.976 0.59 9.86 N +ATOM 44 N BALA A 6 -38.698 5.641 -12.822 0.41 10.77 N +ATOM 45 CA AALA A 6 -39.577 5.080 -12.053 0.59 8.79 C +ATOM 46 CA BALA A 6 -39.413 5.061 -11.690 0.41 12.14 C +ATOM 47 C AALA A 6 -39.059 3.740 -11.505 0.59 7.89 C +ATOM 48 C BALA A 6 -38.761 3.731 -11.279 0.41 11.33 C +ATOM 49 O AALA A 6 -39.412 3.351 -10.365 0.59 7.89 O +ATOM 50 O BALA A 6 -38.795 3.313 -10.069 0.41 11.96 O +ATOM 51 CB AALA A 6 -40.934 4.942 -12.647 0.59 9.67 C +ATOM 52 CB BALA A 6 -40.902 4.883 -12.040 0.41 12.65 C +ATOM 53 N ILE A 7 -38.245 3.013 -12.294 1.00 8.22 N +ATOM 54 CA ILE A 7 -37.730 1.703 -11.918 1.00 7.63 C +ATOM 55 C ILE A 7 -36.270 1.717 -11.534 1.00 6.72 C +ATOM 56 O ILE A 7 -35.842 0.922 -10.667 1.00 7.73 O +ATOM 57 CB ILE A 7 -38.026 0.582 -12.934 1.00 8.38 C +ATOM 58 CG1 ILE A 7 -37.305 0.789 -14.231 1.00 8.83 C +ATOM 59 CG2 ILE A 7 -39.550 0.523 -13.201 1.00 10.77 C +ATOM 60 CD1 ILE A 7 -37.372 -0.309 -15.163 1.00 10.01 C +ATOM 61 N ILE A 8 -35.468 2.589 -12.142 1.00 6.27 N +ATOM 62 CA AILE A 8 -34.064 2.768 -11.766 0.55 6.41 C +ATOM 63 CA BILE A 8 -34.069 2.721 -11.701 0.45 6.72 C +ATOM 64 C ILE A 8 -34.102 3.936 -10.749 1.00 6.26 C +ATOM 65 O ILE A 8 -34.132 5.099 -11.145 1.00 7.10 O +ATOM 66 CB AILE A 8 -33.164 3.074 -12.967 0.55 7.35 C +ATOM 67 CB BILE A 8 -33.119 2.895 -12.851 0.45 7.49 C +ATOM 68 CG1AILE A 8 -33.339 1.992 -14.009 0.55 6.18 C +ATOM 69 CG1BILE A 8 -33.027 1.571 -13.644 0.45 6.20 C +ATOM 70 CG2AILE A 8 -31.729 2.907 -12.449 0.55 6.14 C +ATOM 71 CG2BILE A 8 -31.732 3.495 -12.295 0.45 4.15 C +ATOM 72 CD1AILE A 8 -33.128 0.486 -13.411 0.55 8.59 C +ATOM 73 CD1BILE A 8 -32.071 1.735 -14.664 0.45 9.65 C +ATOM 74 N LYS A 9 -34.228 3.590 -9.459 1.00 6.56 N +ATOM 75 CA LYS A 9 -34.401 4.576 -8.434 1.00 6.27 C +ATOM 76 C LYS A 9 -33.054 5.250 -8.125 1.00 5.79 C +ATOM 77 O LYS A 9 -31.987 4.837 -8.554 1.00 6.11 O +ATOM 78 CB LYS A 9 -34.952 3.888 -7.206 1.00 7.12 C +ATOM 79 CG LYS A 9 -36.379 3.316 -7.444 1.00 9.30 C +ATOM 80 CD LYS A 9 -37.049 2.690 -6.250 1.00 9.74 C +ATOM 81 CE LYS A 9 -38.489 2.358 -6.580 1.00 13.28 C +ATOM 82 NZ LYS A 9 -39.171 1.816 -5.405 1.00 17.71 N +ATOM 83 N GLU A 10 -33.152 6.329 -7.323 1.00 5.95 N +ATOM 84 CA GLU A 10 -31.936 7.083 -6.992 1.00 5.44 C +ATOM 85 C GLU A 10 -31.034 6.335 -5.998 1.00 5.03 C +ATOM 86 O GLU A 10 -29.865 6.705 -5.877 1.00 5.33 O +ATOM 87 CB GLU A 10 -32.277 8.463 -6.469 1.00 6.64 C +ATOM 88 CG GLU A 10 -32.876 9.354 -7.582 1.00 8.02 C +ATOM 89 CD GLU A 10 -33.138 10.756 -7.087 1.00 9.82 C +ATOM 90 OE1 GLU A 10 -32.225 11.348 -6.591 1.00 11.74 O +ATOM 91 OE2 GLU A 10 -34.273 11.239 -7.124 1.00 15.12 O +ATOM 92 N PHE A 11 -31.552 5.303 -5.340 1.00 5.20 N +ATOM 93 CA PHE A 11 -30.739 4.347 -4.574 1.00 5.14 C +ATOM 94 C PHE A 11 -31.103 2.973 -5.049 1.00 5.15 C +ATOM 95 O PHE A 11 -32.317 2.644 -5.133 1.00 5.62 O +ATOM 96 CB PHE A 11 -31.032 4.512 -3.065 1.00 5.73 C +ATOM 97 CG PHE A 11 -30.273 3.502 -2.224 1.00 4.95 C +ATOM 98 CD1 PHE A 11 -28.916 3.684 -1.964 1.00 5.55 C +ATOM 99 CD2 PHE A 11 -30.876 2.354 -1.737 1.00 5.48 C +ATOM 100 CE1 PHE A 11 -28.214 2.755 -1.197 1.00 6.29 C +ATOM 101 CE2 PHE A 11 -30.184 1.458 -0.961 1.00 6.61 C +ATOM 102 CZ PHE A 11 -28.837 1.656 -0.710 1.00 6.26 C +ATOM 103 N MET A 12 -30.086 2.183 -5.466 1.00 4.85 N +ATOM 104 CA MET A 12 -30.348 0.838 -5.976 1.00 5.10 C +ATOM 105 C MET A 12 -29.303 -0.071 -5.407 1.00 4.56 C +ATOM 106 O MET A 12 -28.089 0.251 -5.347 1.00 4.90 O +ATOM 107 CB MET A 12 -30.233 0.748 -7.515 1.00 5.32 C +ATOM 108 CG MET A 12 -31.359 1.529 -8.251 1.00 5.85 C +ATOM 109 SD MET A 12 -32.973 0.737 -8.048 1.00 6.21 S +ATOM 110 CE MET A 12 -32.834 -0.693 -9.117 1.00 7.71 C +ATOM 111 N ARG A 13 -29.715 -1.287 -5.095 1.00 5.06 N +ATOM 112 CA ARG A 13 -28.885 -2.399 -4.678 1.00 4.77 C +ATOM 113 C ARG A 13 -28.646 -3.371 -5.844 1.00 4.75 C +ATOM 114 O ARG A 13 -29.420 -3.417 -6.796 1.00 4.77 O +ATOM 115 CB ARG A 13 -29.513 -3.172 -3.514 1.00 5.46 C +ATOM 116 CG ARG A 13 -29.724 -2.281 -2.289 1.00 5.28 C +ATOM 117 CD ARG A 13 -30.305 -3.111 -1.108 1.00 6.11 C +ATOM 118 NE ARG A 13 -30.444 -2.250 0.078 1.00 6.15 N +ATOM 119 CZ ARG A 13 -29.430 -1.882 0.817 1.00 6.70 C +ATOM 120 NH1 ARG A 13 -28.221 -2.431 0.640 1.00 6.92 N +ATOM 121 NH2 ARG A 13 -29.617 -1.002 1.772 1.00 6.93 N +ATOM 122 N PHE A 14 -27.575 -4.160 -5.682 1.00 5.34 N +ATOM 123 CA PHE A 14 -27.309 -5.240 -6.633 1.00 5.10 C +ATOM 124 C PHE A 14 -26.789 -6.452 -5.927 1.00 4.84 C +ATOM 125 O PHE A 14 -26.242 -6.378 -4.790 1.00 4.99 O +ATOM 126 CB PHE A 14 -26.342 -4.798 -7.774 1.00 5.34 C +ATOM 127 CG PHE A 14 -24.938 -4.483 -7.413 1.00 5.49 C +ATOM 128 CD1 PHE A 14 -23.996 -5.525 -7.280 1.00 5.94 C +ATOM 129 CD2 PHE A 14 -24.497 -3.201 -7.342 1.00 7.43 C +ATOM 130 CE1 PHE A 14 -22.640 -5.217 -7.142 1.00 8.33 C +ATOM 131 CE2 PHE A 14 -23.135 -2.857 -7.221 1.00 9.22 C +ATOM 132 CZ PHE A 14 -22.246 -3.882 -7.132 1.00 10.38 C +ATOM 133 N LYS A 15 -26.889 -7.560 -6.600 1.00 4.89 N +ATOM 134 CA LYS A 15 -26.274 -8.842 -6.232 1.00 5.54 C +ATOM 135 C LYS A 15 -25.414 -9.283 -7.394 1.00 4.86 C +ATOM 136 O LYS A 15 -25.811 -9.101 -8.559 1.00 5.87 O +ATOM 137 CB LYS A 15 -27.342 -9.904 -5.952 1.00 7.60 C +ATOM 138 CG LYS A 15 -28.328 -9.510 -4.856 1.00 11.90 C +ATOM 139 CD LYS A 15 -29.398 -10.589 -4.645 1.00 14.22 C +ATOM 140 CE LYS A 15 -30.539 -10.115 -3.739 1.00 20.14 C +ATOM 141 NZ LYS A 15 -31.414 -11.272 -3.380 1.00 23.07 N +ATOM 142 N THR A 16 -24.243 -9.866 -7.113 1.00 5.03 N +ATOM 143 CA THR A 16 -23.366 -10.312 -8.173 1.00 5.21 C +ATOM 144 C THR A 16 -22.838 -11.721 -7.847 1.00 5.04 C +ATOM 145 O THR A 16 -22.649 -12.128 -6.692 1.00 5.61 O +ATOM 146 CB THR A 16 -22.242 -9.302 -8.400 1.00 5.54 C +ATOM 147 OG1 THR A 16 -21.493 -9.736 -9.525 1.00 6.82 O +ATOM 148 CG2 THR A 16 -21.287 -9.143 -7.183 1.00 6.52 C +ATOM 149 N HIS A 17 -22.535 -12.452 -8.925 1.00 5.56 N +ATOM 150 CA HIS A 17 -21.869 -13.739 -8.879 1.00 5.62 C +ATOM 151 C HIS A 17 -20.878 -13.782 -10.023 1.00 5.04 C +ATOM 152 O HIS A 17 -21.263 -13.473 -11.161 1.00 6.72 O +ATOM 153 CB HIS A 17 -22.901 -14.850 -9.017 1.00 6.93 C +ATOM 154 CG HIS A 17 -22.277 -16.194 -9.092 1.00 8.16 C +ATOM 155 ND1 HIS A 17 -22.084 -16.837 -10.299 1.00 13.18 N +ATOM 156 CD2 HIS A 17 -21.597 -16.915 -8.188 1.00 10.45 C +ATOM 157 CE1 HIS A 17 -21.493 -17.997 -10.038 1.00 11.51 C +ATOM 158 NE2 HIS A 17 -21.236 -18.083 -8.741 1.00 10.12 N +ATOM 159 N MET A 18 -19.653 -14.164 -9.725 1.00 4.97 N +ATOM 160 CA MET A 18 -18.656 -14.424 -10.759 1.00 5.24 C +ATOM 161 C MET A 18 -18.227 -15.866 -10.662 1.00 5.64 C +ATOM 162 O MET A 18 -17.914 -16.399 -9.579 1.00 5.71 O +ATOM 163 CB MET A 18 -17.406 -13.498 -10.561 1.00 5.62 C +ATOM 164 CG MET A 18 -16.294 -13.806 -11.544 1.00 6.24 C +ATOM 165 SD MET A 18 -14.811 -12.807 -11.275 1.00 6.71 S +ATOM 166 CE MET A 18 -15.318 -11.216 -11.918 1.00 6.95 C +ATOM 167 N AGLU A 19 -18.088 -16.522 -11.821 0.63 5.29 N +ATOM 168 N BGLU A 19 -18.126 -16.470 -11.854 0.37 6.21 N +ATOM 169 CA AGLU A 19 -17.366 -17.789 -11.896 0.63 6.03 C +ATOM 170 CA BGLU A 19 -17.476 -17.745 -12.073 0.37 6.63 C +ATOM 171 C AGLU A 19 -16.280 -17.636 -12.969 0.63 4.70 C +ATOM 172 C BGLU A 19 -16.267 -17.372 -12.954 0.37 5.05 C +ATOM 173 O AGLU A 19 -16.500 -17.154 -14.041 0.63 2.81 O +ATOM 174 O BGLU A 19 -16.442 -16.535 -13.934 0.37 2.22 O +ATOM 175 CB AGLU A 19 -18.376 -18.923 -12.303 0.63 8.48 C +ATOM 176 CB BGLU A 19 -18.467 -18.734 -12.804 0.37 7.84 C +ATOM 177 CG AGLU A 19 -17.674 -20.229 -12.420 0.63 12.42 C +ATOM 178 CG BGLU A 19 -19.489 -19.332 -11.828 0.37 10.35 C +ATOM 179 CD AGLU A 19 -18.427 -21.488 -12.228 0.63 17.64 C +ATOM 180 CD BGLU A 19 -20.519 -20.214 -12.524 0.37 11.56 C +ATOM 181 OE1AGLU A 19 -19.601 -21.417 -12.472 0.63 17.15 O +ATOM 182 OE1BGLU A 19 -20.446 -21.426 -12.315 0.37 20.56 O +ATOM 183 OE2AGLU A 19 -17.830 -22.532 -11.815 0.63 19.96 O +ATOM 184 OE2BGLU A 19 -21.409 -19.699 -13.219 0.37 16.33 O +ATOM 185 N GLY A 20 -15.089 -17.982 -12.607 1.00 5.71 N +ATOM 186 CA GLY A 20 -13.987 -17.740 -13.503 1.00 6.98 C +ATOM 187 C GLY A 20 -12.827 -18.661 -13.245 1.00 5.52 C +ATOM 188 O GLY A 20 -12.805 -19.492 -12.367 1.00 5.79 O +ATOM 189 N SER A 21 -11.809 -18.442 -14.082 1.00 5.34 N +ATOM 190 CA ASER A 21 -10.532 -19.053 -13.843 0.64 5.54 C +ATOM 191 CA BSER A 21 -10.568 -19.199 -14.047 0.36 5.95 C +ATOM 192 C SER A 21 -9.442 -18.156 -14.372 1.00 5.42 C +ATOM 193 O SER A 21 -9.644 -17.393 -15.314 1.00 6.09 O +ATOM 194 CB ASER A 21 -10.378 -20.392 -14.526 0.64 5.75 C +ATOM 195 CB BSER A 21 -10.629 -20.290 -15.100 0.36 7.63 C +ATOM 196 OG ASER A 21 -10.331 -20.284 -15.971 0.64 6.85 O +ATOM 197 OG BSER A 21 -9.521 -21.127 -15.035 0.36 12.71 O +ATOM 198 N VAL A 22 -8.306 -18.239 -13.723 1.00 5.60 N +ATOM 199 CA VAL A 22 -7.091 -17.484 -14.098 1.00 5.95 C +ATOM 200 C VAL A 22 -5.945 -18.474 -14.137 1.00 5.54 C +ATOM 201 O VAL A 22 -5.643 -19.116 -13.142 1.00 6.48 O +ATOM 202 CB VAL A 22 -6.816 -16.310 -13.174 1.00 6.72 C +ATOM 203 CG1 VAL A 22 -5.487 -15.660 -13.517 1.00 7.67 C +ATOM 204 CG2 VAL A 22 -7.951 -15.270 -13.228 1.00 6.66 C +ATOM 205 N ASN A 23 -5.332 -18.603 -15.328 1.00 5.88 N +ATOM 206 CA ASN A 23 -4.231 -19.581 -15.499 1.00 6.69 C +ATOM 207 C ASN A 23 -4.691 -20.955 -15.035 1.00 7.60 C +ATOM 208 O ASN A 23 -3.889 -21.700 -14.451 1.00 8.86 O +ATOM 209 CB ASN A 23 -2.927 -19.151 -14.856 1.00 7.93 C +ATOM 210 CG ASN A 23 -2.135 -18.142 -15.675 1.00 6.43 C +ATOM 211 OD1 ASN A 23 -2.669 -17.458 -16.572 1.00 6.65 O +ATOM 212 ND2 ASN A 23 -0.858 -18.068 -15.380 1.00 7.55 N +ATOM 213 N GLY A 24 -5.959 -21.257 -15.279 1.00 7.32 N +ATOM 214 CA GLY A 24 -6.513 -22.572 -14.915 1.00 8.62 C +ATOM 215 C GLY A 24 -7.010 -22.702 -13.480 1.00 8.39 C +ATOM 216 O GLY A 24 -7.603 -23.730 -13.176 1.00 11.36 O +ATOM 217 N HIS A 25 -6.807 -21.695 -12.665 1.00 7.06 N +ATOM 218 CA HIS A 25 -7.268 -21.775 -11.238 1.00 7.49 C +ATOM 219 C HIS A 25 -8.730 -21.319 -11.231 1.00 6.89 C +ATOM 220 O HIS A 25 -9.015 -20.158 -11.462 1.00 6.87 O +ATOM 221 CB HIS A 25 -6.425 -20.840 -10.371 1.00 8.17 C +ATOM 222 CG HIS A 25 -6.822 -20.960 -8.945 1.00 10.06 C +ATOM 223 ND1 HIS A 25 -6.219 -21.845 -8.067 1.00 13.21 N +ATOM 224 CD2 HIS A 25 -7.812 -20.344 -8.257 1.00 9.90 C +ATOM 225 CE1 HIS A 25 -6.849 -21.773 -6.915 1.00 13.42 C +ATOM 226 NE2 HIS A 25 -7.858 -20.903 -7.009 1.00 10.50 N +ATOM 227 N GLU A 26 -9.636 -22.253 -10.915 1.00 7.05 N +ATOM 228 CA GLU A 26 -11.063 -21.975 -10.926 1.00 6.67 C +ATOM 229 C GLU A 26 -11.517 -21.371 -9.598 1.00 6.60 C +ATOM 230 O GLU A 26 -10.987 -21.708 -8.544 1.00 7.95 O +ATOM 231 CB GLU A 26 -11.842 -23.294 -11.162 1.00 9.01 C +ATOM 232 CG GLU A 26 -11.534 -23.904 -12.490 1.00 10.27 C +ATOM 233 CD GLU A 26 -12.336 -23.301 -13.609 1.00 12.01 C +ATOM 234 OE1 GLU A 26 -13.262 -22.505 -13.406 1.00 13.90 O +ATOM 235 OE2 GLU A 26 -11.961 -23.633 -14.758 1.00 15.65 O +ATOM 236 N PHE A 27 -12.500 -20.502 -9.671 1.00 5.85 N +ATOM 237 CA PHE A 27 -13.012 -19.835 -8.436 1.00 6.17 C +ATOM 238 C PHE A 27 -14.407 -19.327 -8.677 1.00 5.21 C +ATOM 239 O PHE A 27 -14.894 -19.209 -9.815 1.00 5.22 O +ATOM 240 CB PHE A 27 -12.066 -18.683 -8.029 1.00 6.27 C +ATOM 241 CG PHE A 27 -12.001 -17.593 -9.027 1.00 5.85 C +ATOM 242 CD1 PHE A 27 -12.825 -16.479 -8.910 1.00 6.37 C +ATOM 243 CD2 PHE A 27 -11.098 -17.657 -10.096 1.00 6.89 C +ATOM 244 CE1 PHE A 27 -12.845 -15.479 -9.890 1.00 8.08 C +ATOM 245 CE2 PHE A 27 -11.192 -16.579 -11.084 1.00 8.39 C +ATOM 246 CZ PHE A 27 -12.060 -15.569 -10.966 1.00 8.54 C +ATOM 247 N GLU A 28 -15.045 -18.990 -7.574 1.00 5.35 N +ATOM 248 CA GLU A 28 -16.337 -18.299 -7.578 1.00 5.29 C +ATOM 249 C GLU A 28 -16.293 -17.201 -6.523 1.00 5.04 C +ATOM 250 O GLU A 28 -15.647 -17.338 -5.479 1.00 5.15 O +ATOM 251 CB GLU A 28 -17.529 -19.198 -7.277 1.00 6.56 C +ATOM 252 CG GLU A 28 -17.772 -20.230 -8.310 1.00 9.10 C +ATOM 253 CD GLU A 28 -19.076 -21.005 -8.056 1.00 9.58 C +ATOM 254 OE1 GLU A 28 -19.099 -22.162 -8.359 1.00 19.12 O +ATOM 255 OE2 GLU A 28 -20.088 -20.427 -7.603 1.00 9.21 O +ATOM 256 N ILE A 29 -17.027 -16.127 -6.804 1.00 4.86 N +ATOM 257 CA ILE A 29 -17.213 -14.986 -5.923 1.00 4.96 C +ATOM 258 C ILE A 29 -18.653 -14.614 -5.886 1.00 4.62 C +ATOM 259 O ILE A 29 -19.322 -14.612 -6.945 1.00 5.18 O +ATOM 260 CB ILE A 29 -16.354 -13.799 -6.397 1.00 5.44 C +ATOM 261 CG1 ILE A 29 -14.860 -14.141 -6.244 1.00 7.21 C +ATOM 262 CG2 ILE A 29 -16.662 -12.482 -5.650 1.00 7.26 C +ATOM 263 CD1 ILE A 29 -13.929 -13.226 -7.059 1.00 6.87 C +ATOM 264 N GLU A 30 -19.167 -14.283 -4.719 1.00 5.00 N +ATOM 265 CA GLU A 30 -20.494 -13.657 -4.567 1.00 5.15 C +ATOM 266 C GLU A 30 -20.352 -12.311 -3.946 1.00 5.02 C +ATOM 267 O GLU A 30 -19.449 -12.090 -3.113 1.00 6.67 O +ATOM 268 CB GLU A 30 -21.417 -14.565 -3.700 1.00 5.38 C +ATOM 269 CG GLU A 30 -21.715 -15.852 -4.402 1.00 6.69 C +ATOM 270 CD GLU A 30 -22.609 -16.752 -3.666 1.00 7.38 C +ATOM 271 OE1 GLU A 30 -22.829 -17.880 -4.187 1.00 11.64 O +ATOM 272 OE2 GLU A 30 -23.154 -16.409 -2.592 1.00 9.52 O +ATOM 273 N GLY A 31 -21.271 -11.399 -4.234 1.00 5.37 N +ATOM 274 CA GLY A 31 -21.220 -10.122 -3.594 1.00 5.99 C +ATOM 275 C GLY A 31 -22.520 -9.406 -3.651 1.00 5.25 C +ATOM 276 O GLY A 31 -23.497 -9.818 -4.335 1.00 5.17 O +ATOM 277 N GLU A 32 -22.560 -8.297 -2.952 1.00 5.67 N +ATOM 278 CA GLU A 32 -23.702 -7.368 -2.926 1.00 5.52 C +ATOM 279 C GLU A 32 -23.183 -5.980 -3.018 1.00 5.43 C +ATOM 280 O GLU A 32 -22.054 -5.715 -2.553 1.00 7.78 O +ATOM 281 CB GLU A 32 -24.557 -7.530 -1.657 1.00 7.51 C +ATOM 282 CG GLU A 32 -24.955 -8.946 -1.373 1.00 10.10 C +ATOM 283 CD GLU A 32 -23.893 -9.777 -0.691 1.00 10.36 C +ATOM 284 OE1 GLU A 32 -23.250 -9.278 0.289 1.00 10.83 O +ATOM 285 OE2 GLU A 32 -23.608 -10.950 -1.146 1.00 14.07 O +ATOM 286 N GLY A 33 -23.967 -5.077 -3.561 1.00 5.41 N +ATOM 287 CA GLY A 33 -23.541 -3.705 -3.674 1.00 6.71 C +ATOM 288 C GLY A 33 -24.705 -2.787 -3.558 1.00 5.57 C +ATOM 289 O GLY A 33 -25.905 -3.193 -3.513 1.00 5.39 O +ATOM 290 N GLU A 34 -24.399 -1.498 -3.537 1.00 5.52 N +ATOM 291 CA GLU A 34 -25.427 -0.462 -3.470 1.00 5.40 C +ATOM 292 C GLU A 34 -24.855 0.828 -3.985 1.00 4.79 C +ATOM 293 O GLU A 34 -23.614 1.020 -3.972 1.00 5.84 O +ATOM 294 CB GLU A 34 -26.006 -0.396 -2.037 1.00 6.31 C +ATOM 295 CG GLU A 34 -24.995 0.156 -1.059 1.00 6.95 C +ATOM 296 CD GLU A 34 -25.470 -0.068 0.353 1.00 7.34 C +ATOM 297 OE1 GLU A 34 -25.521 -1.214 0.816 1.00 8.84 O +ATOM 298 OE2 GLU A 34 -25.815 0.884 1.043 1.00 9.49 O +ATOM 299 N GLY A 35 -25.708 1.738 -4.425 1.00 5.14 N +ATOM 300 CA GLY A 35 -25.198 2.986 -4.936 1.00 5.78 C +ATOM 301 C GLY A 35 -26.289 3.866 -5.391 1.00 4.74 C +ATOM 302 O GLY A 35 -27.503 3.629 -5.214 1.00 4.88 O +ATOM 303 N ARG A 36 -25.868 4.959 -6.028 1.00 5.01 N +ATOM 304 CA ARG A 36 -26.722 6.086 -6.437 1.00 4.87 C +ATOM 305 C ARG A 36 -26.539 6.221 -7.939 1.00 5.11 C +ATOM 306 O ARG A 36 -25.575 6.869 -8.394 1.00 5.31 O +ATOM 307 CB ARG A 36 -26.363 7.348 -5.682 1.00 5.64 C +ATOM 308 CG ARG A 36 -26.720 7.252 -4.199 1.00 6.84 C +ATOM 309 CD ARG A 36 -25.621 7.452 -3.271 1.00 10.80 C +ATOM 310 NE ARG A 36 -26.062 7.434 -1.848 1.00 8.65 N +ATOM 311 CZ ARG A 36 -25.942 6.388 -1.041 1.00 6.83 C +ATOM 312 NH1 ARG A 36 -25.302 5.267 -1.354 1.00 8.66 N +ATOM 313 NH2 ARG A 36 -26.525 6.467 0.203 1.00 8.08 N +ATOM 314 N PRO A 37 -27.416 5.605 -8.740 1.00 5.21 N +ATOM 315 CA PRO A 37 -27.127 5.515 -10.170 1.00 5.39 C +ATOM 316 C PRO A 37 -27.021 6.819 -10.907 1.00 5.16 C +ATOM 317 O PRO A 37 -26.325 6.868 -11.941 1.00 6.45 O +ATOM 318 CB PRO A 37 -28.326 4.666 -10.733 1.00 6.04 C +ATOM 319 CG PRO A 37 -28.766 3.824 -9.502 1.00 5.99 C +ATOM 320 CD PRO A 37 -28.562 4.755 -8.333 1.00 5.53 C +ATOM 321 N TYR A 38 -27.717 7.864 -10.440 1.00 5.24 N +ATOM 322 CA TYR A 38 -27.713 9.144 -11.103 1.00 5.95 C +ATOM 323 C TYR A 38 -26.611 10.049 -10.584 1.00 5.90 C +ATOM 324 O TYR A 38 -26.322 11.098 -11.159 1.00 9.08 O +ATOM 325 CB TYR A 38 -29.066 9.856 -10.982 1.00 6.44 C +ATOM 326 CG TYR A 38 -30.180 9.019 -11.571 1.00 6.11 C +ATOM 327 CD1 TYR A 38 -30.802 8.048 -10.789 1.00 6.64 C +ATOM 328 CD2 TYR A 38 -30.571 9.093 -12.917 1.00 7.09 C +ATOM 329 CE1 TYR A 38 -31.772 7.220 -11.287 1.00 7.09 C +ATOM 330 CE2 TYR A 38 -31.540 8.280 -13.421 1.00 7.00 C +ATOM 331 CZ TYR A 38 -32.116 7.330 -12.632 1.00 7.00 C +ATOM 332 OH TYR A 38 -33.098 6.520 -13.189 1.00 8.26 O +ATOM 333 N GLU A 39 -25.976 9.662 -9.484 1.00 6.34 N +ATOM 334 CA GLU A 39 -24.834 10.396 -8.939 1.00 6.09 C +ATOM 335 C GLU A 39 -23.513 9.748 -9.335 1.00 6.16 C +ATOM 336 O GLU A 39 -22.452 10.352 -9.128 1.00 7.13 O +ATOM 337 CB GLU A 39 -24.948 10.450 -7.398 1.00 6.99 C +ATOM 338 CG GLU A 39 -26.211 11.241 -7.007 1.00 8.05 C +ATOM 339 CD GLU A 39 -26.547 11.215 -5.543 1.00 7.93 C +ATOM 340 OE1 GLU A 39 -25.656 10.912 -4.710 1.00 8.37 O +ATOM 341 OE2 GLU A 39 -27.745 11.459 -5.262 1.00 10.56 O +ATOM 342 N GLY A 40 -23.539 8.558 -9.885 1.00 5.97 N +ATOM 343 CA GLY A 40 -22.307 7.907 -10.358 1.00 6.66 C +ATOM 344 C GLY A 40 -21.500 7.234 -9.302 1.00 6.36 C +ATOM 345 O GLY A 40 -20.317 7.044 -9.534 1.00 8.41 O +ATOM 346 N THR A 41 -22.064 6.865 -8.163 1.00 5.38 N +ATOM 347 CA THR A 41 -21.287 6.248 -7.098 1.00 5.79 C +ATOM 348 C THR A 41 -21.850 4.916 -6.696 1.00 4.93 C +ATOM 349 O THR A 41 -23.113 4.722 -6.758 1.00 5.54 O +ATOM 350 CB THR A 41 -21.208 7.179 -5.889 1.00 6.16 C +ATOM 351 OG1 THR A 41 -22.517 7.391 -5.337 1.00 6.92 O +ATOM 352 CG2 THR A 41 -20.582 8.499 -6.228 1.00 7.85 C +ATOM 353 N GLN A 42 -21.008 3.989 -6.268 1.00 4.91 N +ATOM 354 CA GLN A 42 -21.448 2.681 -5.794 1.00 5.18 C +ATOM 355 C GLN A 42 -20.365 2.052 -4.967 1.00 5.39 C +ATOM 356 O GLN A 42 -19.155 2.350 -5.151 1.00 5.44 O +ATOM 357 CB GLN A 42 -21.836 1.786 -6.939 1.00 6.05 C +ATOM 358 CG GLN A 42 -20.719 1.466 -7.875 1.00 7.12 C +ATOM 359 CD GLN A 42 -21.170 0.675 -9.054 1.00 7.51 C +ATOM 360 OE1 GLN A 42 -21.729 -0.424 -8.884 1.00 9.00 O +ATOM 361 NE2 GLN A 42 -20.972 1.245 -10.280 1.00 7.80 N +ATOM 362 N THR A 43 -20.772 1.143 -4.118 1.00 5.50 N +ATOM 363 CA THR A 43 -19.883 0.275 -3.352 1.00 6.01 C +ATOM 364 C THR A 43 -20.285 -1.168 -3.594 1.00 5.88 C +ATOM 365 O THR A 43 -21.462 -1.473 -3.914 1.00 7.23 O +ATOM 366 CB THR A 43 -19.914 0.605 -1.839 1.00 6.75 C +ATOM 367 OG1 THR A 43 -21.272 0.453 -1.380 1.00 8.81 O +ATOM 368 CG2 THR A 43 -19.394 1.973 -1.606 1.00 7.63 C +ATOM 369 N ALA A 44 -19.335 -2.053 -3.363 1.00 6.92 N +ATOM 370 CA ALA A 44 -19.589 -3.451 -3.450 1.00 9.64 C +ATOM 371 C ALA A 44 -18.808 -4.163 -2.354 1.00 7.29 C +ATOM 372 O ALA A 44 -17.659 -3.788 -2.020 1.00 7.90 O +ATOM 373 CB ALA A 44 -19.163 -4.053 -4.822 1.00 13.82 C +ATOM 374 N ALYS A 45 -19.326 -5.295 -1.943 0.52 6.41 N +ATOM 375 N BLYS A 45 -19.378 -5.204 -1.736 0.48 7.88 N +ATOM 376 CA ALYS A 45 -18.683 -6.128 -0.958 0.52 6.63 C +ATOM 377 CA BLYS A 45 -18.761 -6.203 -0.825 0.48 6.75 C +ATOM 378 C ALYS A 45 -18.681 -7.563 -1.495 0.52 5.83 C +ATOM 379 C BLYS A 45 -18.671 -7.521 -1.583 0.48 6.07 C +ATOM 380 O ALYS A 45 -19.755 -8.166 -1.745 0.52 5.28 O +ATOM 381 O BLYS A 45 -19.742 -8.012 -2.065 0.48 5.53 O +ATOM 382 CB ALYS A 45 -19.330 -5.994 0.382 0.52 6.63 C +ATOM 383 CB BLYS A 45 -19.651 -6.414 0.375 0.48 8.07 C +ATOM 384 CG ALYS A 45 -19.518 -4.573 0.906 0.52 13.71 C +ATOM 385 CG BLYS A 45 -19.811 -5.159 1.257 0.48 11.92 C +ATOM 386 CD ALYS A 45 -20.220 -4.551 2.252 0.52 16.29 C +ATOM 387 CD BLYS A 45 -20.618 -5.340 2.546 0.48 16.70 C +ATOM 388 CE ALYS A 45 -21.356 -5.546 2.231 0.52 18.80 C +ATOM 389 CE BLYS A 45 -21.028 -3.962 3.053 0.48 16.41 C +ATOM 390 NZ ALYS A 45 -20.902 -6.831 2.831 0.52 21.49 N +ATOM 391 NZ BLYS A 45 -20.135 -3.473 4.146 0.48 18.80 N +ATOM 392 N LEU A 46 -17.461 -8.074 -1.746 1.00 5.54 N +ATOM 393 CA LEU A 46 -17.279 -9.317 -2.385 1.00 5.12 C +ATOM 394 C LEU A 46 -16.711 -10.384 -1.420 1.00 5.23 C +ATOM 395 O LEU A 46 -15.908 -10.040 -0.533 1.00 5.57 O +ATOM 396 CB LEU A 46 -16.274 -9.231 -3.583 1.00 5.58 C +ATOM 397 CG LEU A 46 -16.640 -8.255 -4.751 1.00 6.03 C +ATOM 398 CD1 LEU A 46 -18.047 -8.481 -5.224 1.00 6.49 C +ATOM 399 CD2 LEU A 46 -16.298 -6.834 -4.467 1.00 6.78 C +ATOM 400 N LYS A 47 -17.076 -11.618 -1.646 1.00 4.99 N +ATOM 401 CA LYS A 47 -16.545 -12.769 -0.900 1.00 4.91 C +ATOM 402 C LYS A 47 -16.210 -13.911 -1.835 1.00 5.11 C +ATOM 403 O LYS A 47 -17.064 -14.304 -2.657 1.00 5.44 O +ATOM 404 CB LYS A 47 -17.567 -13.260 0.141 1.00 5.49 C +ATOM 405 CG LYS A 47 -17.994 -12.167 1.100 1.00 6.42 C +ATOM 406 CD LYS A 47 -18.814 -12.673 2.273 1.00 6.31 C +ATOM 407 CE LYS A 47 -19.025 -11.646 3.367 1.00 8.25 C +ATOM 408 NZ LYS A 47 -19.646 -10.380 2.865 1.00 9.21 N +ATOM 409 N VAL A 48 -14.982 -14.394 -1.743 1.00 5.22 N +ATOM 410 CA VAL A 48 -14.610 -15.602 -2.506 1.00 5.30 C +ATOM 411 C VAL A 48 -15.328 -16.786 -1.877 1.00 5.48 C +ATOM 412 O VAL A 48 -15.180 -17.025 -0.663 1.00 6.22 O +ATOM 413 CB VAL A 48 -13.111 -15.799 -2.485 1.00 5.23 C +ATOM 414 CG1 VAL A 48 -12.735 -17.111 -3.121 1.00 6.83 C +ATOM 415 CG2 VAL A 48 -12.413 -14.610 -3.169 1.00 5.89 C +ATOM 416 N THR A 49 -16.107 -17.500 -2.656 1.00 5.39 N +ATOM 417 CA THR A 49 -16.900 -18.652 -2.171 1.00 5.59 C +ATOM 418 C THR A 49 -16.338 -19.990 -2.606 1.00 5.91 C +ATOM 419 O THR A 49 -16.690 -20.999 -2.029 1.00 6.85 O +ATOM 420 CB THR A 49 -18.366 -18.501 -2.592 1.00 5.69 C +ATOM 421 OG1 THR A 49 -18.343 -18.359 -4.022 1.00 7.04 O +ATOM 422 CG2 THR A 49 -19.004 -17.258 -1.956 1.00 6.13 C +ATOM 423 N LYS A 50 -15.477 -20.026 -3.648 1.00 6.15 N +ATOM 424 CA ALYS A 50 -14.833 -21.263 -3.994 0.52 6.81 C +ATOM 425 CA BLYS A 50 -14.863 -21.262 -4.121 0.48 6.82 C +ATOM 426 C LYS A 50 -13.474 -20.877 -4.612 1.00 6.51 C +ATOM 427 O LYS A 50 -13.336 -19.837 -5.262 1.00 6.34 O +ATOM 428 CB ALYS A 50 -15.644 -22.104 -5.044 0.52 7.28 C +ATOM 429 CB BLYS A 50 -15.595 -21.884 -5.356 0.48 6.82 C +ATOM 430 CG ALYS A 50 -17.105 -22.336 -4.752 0.52 8.75 C +ATOM 431 CG BLYS A 50 -16.885 -22.669 -5.070 0.48 10.08 C +ATOM 432 CD ALYS A 50 -17.778 -23.238 -5.836 0.52 9.30 C +ATOM 433 CD BLYS A 50 -16.848 -23.606 -3.880 0.48 13.02 C +ATOM 434 CE ALYS A 50 -19.223 -23.425 -5.433 0.52 11.93 C +ATOM 435 CE BLYS A 50 -16.698 -25.022 -4.212 0.48 19.63 C +ATOM 436 NZ ALYS A 50 -20.116 -24.010 -6.546 0.52 14.17 N +ATOM 437 NZ BLYS A 50 -16.797 -25.709 -2.928 0.48 18.13 N +ATOM 438 N GLY A 51 -12.495 -21.750 -4.392 1.00 7.49 N +ATOM 439 CA GLY A 51 -11.159 -21.508 -4.985 1.00 8.05 C +ATOM 440 C GLY A 51 -10.264 -20.533 -4.216 1.00 8.66 C +ATOM 441 O GLY A 51 -9.212 -20.161 -4.725 1.00 9.74 O +ATOM 442 N GLY A 52 -10.636 -20.180 -3.004 1.00 7.83 N +ATOM 443 CA GLY A 52 -9.832 -19.249 -2.230 1.00 8.84 C +ATOM 444 C GLY A 52 -8.739 -19.971 -1.454 1.00 8.96 C +ATOM 445 O GLY A 52 -8.898 -21.163 -1.129 1.00 11.43 O +ATOM 446 N PRO A 53 -7.705 -19.277 -1.078 1.00 9.40 N +ATOM 447 CA PRO A 53 -7.373 -17.918 -1.503 1.00 9.51 C +ATOM 448 C PRO A 53 -6.944 -17.868 -2.943 1.00 7.68 C +ATOM 449 O PRO A 53 -6.308 -18.803 -3.417 1.00 9.34 O +ATOM 450 CB PRO A 53 -6.218 -17.506 -0.523 1.00 10.08 C +ATOM 451 CG PRO A 53 -5.579 -18.835 -0.305 1.00 13.23 C +ATOM 452 CD PRO A 53 -6.638 -19.850 -0.191 1.00 12.23 C +ATOM 453 N LEU A 54 -7.228 -16.781 -3.614 1.00 6.73 N +ATOM 454 CA LEU A 54 -6.869 -16.696 -5.042 1.00 6.67 C +ATOM 455 C LEU A 54 -5.362 -16.483 -5.160 1.00 6.90 C +ATOM 456 O LEU A 54 -4.763 -15.668 -4.481 1.00 8.22 O +ATOM 457 CB LEU A 54 -7.573 -15.496 -5.677 1.00 7.23 C +ATOM 458 CG LEU A 54 -9.128 -15.533 -5.599 1.00 7.88 C +ATOM 459 CD1 LEU A 54 -9.712 -14.292 -6.148 1.00 12.13 C +ATOM 460 CD2 LEU A 54 -9.666 -16.807 -6.195 1.00 10.43 C +ATOM 461 N PRO A 55 -4.747 -17.214 -6.102 1.00 7.18 N +ATOM 462 CA PRO A 55 -3.266 -17.100 -6.251 1.00 8.09 C +ATOM 463 C APRO A 55 -2.906 -16.074 -7.319 0.66 6.91 C +ATOM 464 C BPRO A 55 -2.798 -15.954 -7.150 0.34 8.38 C +ATOM 465 O APRO A 55 -2.000 -16.292 -8.141 0.66 7.86 O +ATOM 466 O BPRO A 55 -1.676 -15.942 -7.633 0.34 8.81 O +ATOM 467 CB PRO A 55 -2.927 -18.513 -6.755 1.00 10.90 C +ATOM 468 CG PRO A 55 -4.098 -18.917 -7.642 1.00 11.99 C +ATOM 469 CD PRO A 55 -5.305 -18.326 -6.901 1.00 9.17 C +ATOM 470 N PHE A 56 -3.655 -14.987 -7.386 1.00 6.79 N +ATOM 471 CA PHE A 56 -3.387 -13.903 -8.334 1.00 6.61 C +ATOM 472 C PHE A 56 -3.998 -12.613 -7.810 1.00 6.12 C +ATOM 473 O PHE A 56 -4.788 -12.608 -6.861 1.00 6.35 O +ATOM 474 CB PHE A 56 -3.945 -14.290 -9.740 1.00 7.03 C +ATOM 475 CG PHE A 56 -5.427 -14.533 -9.727 1.00 6.37 C +ATOM 476 CD1 PHE A 56 -6.315 -13.484 -9.766 1.00 6.99 C +ATOM 477 CD2 PHE A 56 -5.931 -15.807 -9.632 1.00 7.10 C +ATOM 478 CE1 PHE A 56 -7.687 -13.703 -9.703 1.00 7.03 C +ATOM 479 CE2 PHE A 56 -7.349 -16.047 -9.585 1.00 7.26 C +ATOM 480 CZ PHE A 56 -8.174 -14.970 -9.619 1.00 7.46 C +ATOM 481 N ALA A 57 -3.589 -11.522 -8.438 1.00 6.03 N +ATOM 482 CA ALA A 57 -4.006 -10.200 -8.017 1.00 5.98 C +ATOM 483 C ALA A 57 -5.514 -9.978 -8.150 1.00 5.60 C +ATOM 484 O ALA A 57 -6.107 -10.112 -9.218 1.00 5.64 O +ATOM 485 CB ALA A 57 -3.311 -9.138 -8.909 1.00 6.32 C +ATOM 486 N ATRP A 58 -6.122 -9.495 -7.034 0.70 5.47 N +ATOM 487 N BTRP A 58 -6.127 -9.648 -7.010 0.30 6.28 N +ATOM 488 CA ATRP A 58 -7.532 -9.164 -7.049 0.70 5.42 C +ATOM 489 CA BTRP A 58 -7.510 -9.198 -6.991 0.30 6.24 C +ATOM 490 C ATRP A 58 -7.809 -8.073 -8.076 0.70 5.04 C +ATOM 491 C BTRP A 58 -7.789 -8.187 -8.077 0.30 5.83 C +ATOM 492 O ATRP A 58 -8.911 -7.945 -8.641 0.70 4.67 O +ATOM 493 O BTRP A 58 -8.867 -8.335 -8.695 0.30 4.41 O +ATOM 494 CB ATRP A 58 -7.900 -8.611 -5.633 0.70 5.81 C +ATOM 495 CB BTRP A 58 -7.877 -8.593 -5.607 0.30 6.95 C +ATOM 496 CG TRP A 58 -9.318 -8.153 -5.586 1.00 5.99 C +ATOM 497 CD1 TRP A 58 -9.801 -6.881 -5.805 1.00 6.77 C +ATOM 498 CD2 TRP A 58 -10.441 -8.999 -5.413 1.00 5.88 C +ATOM 499 NE1 TRP A 58 -11.176 -6.915 -5.815 1.00 6.64 N +ATOM 500 CE2 TRP A 58 -11.594 -8.193 -5.578 1.00 6.76 C +ATOM 501 CE3 TRP A 58 -10.608 -10.336 -5.145 1.00 7.96 C +ATOM 502 CZ2 TRP A 58 -12.884 -8.703 -5.441 1.00 7.64 C +ATOM 503 CZ3 TRP A 58 -11.879 -10.862 -4.983 1.00 11.67 C +ATOM 504 CH2 TRP A 58 -13.011 -10.010 -5.154 1.00 10.10 C +ATOM 505 N ASP A 59 -6.839 -7.219 -8.298 1.00 5.43 N +ATOM 506 CA ASP A 59 -7.055 -6.074 -9.151 1.00 5.26 C +ATOM 507 C ASP A 59 -7.504 -6.473 -10.609 1.00 5.49 C +ATOM 508 O ASP A 59 -8.146 -5.641 -11.247 1.00 5.47 O +ATOM 509 CB ASP A 59 -5.778 -5.243 -9.239 1.00 5.40 C +ATOM 510 CG ASP A 59 -5.452 -4.430 -7.989 1.00 5.33 C +ATOM 511 OD1 ASP A 59 -6.406 -4.010 -7.279 1.00 6.53 O +ATOM 512 OD2 ASP A 59 -4.227 -4.216 -7.743 1.00 5.88 O +ATOM 513 N ILE A 60 -7.193 -7.662 -11.107 1.00 4.99 N +ATOM 514 CA ILE A 60 -7.709 -8.007 -12.423 1.00 4.92 C +ATOM 515 C ILE A 60 -9.176 -8.288 -12.431 1.00 4.70 C +ATOM 516 O ILE A 60 -9.834 -8.253 -13.488 1.00 5.43 O +ATOM 517 CB ILE A 60 -6.914 -9.129 -13.126 1.00 5.16 C +ATOM 518 CG1 ILE A 60 -7.057 -10.472 -12.439 1.00 6.11 C +ATOM 519 CG2 ILE A 60 -5.439 -8.676 -13.313 1.00 6.61 C +ATOM 520 CD1 ILE A 60 -6.619 -11.659 -13.295 1.00 6.91 C +ATOM 521 N LEU A 61 -9.768 -8.583 -11.252 1.00 4.97 N +ATOM 522 CA LEU A 61 -11.163 -8.834 -11.101 1.00 4.78 C +ATOM 523 C LEU A 61 -11.980 -7.619 -10.798 1.00 4.68 C +ATOM 524 O LEU A 61 -13.195 -7.546 -11.150 1.00 4.78 O +ATOM 525 CB LEU A 61 -11.417 -9.857 -9.948 1.00 5.12 C +ATOM 526 CG LEU A 61 -10.667 -11.136 -10.037 1.00 5.16 C +ATOM 527 CD1 LEU A 61 -11.066 -12.071 -8.888 1.00 6.62 C +ATOM 528 CD2 LEU A 61 -10.809 -11.863 -11.366 1.00 6.28 C +ATOM 529 N SER A 62 -11.402 -6.603 -10.139 1.00 5.20 N +ATOM 530 CA SER A 62 -12.203 -5.475 -9.638 1.00 5.45 C +ATOM 531 C SER A 62 -12.955 -4.760 -10.723 1.00 5.28 C +ATOM 532 O SER A 62 -14.109 -4.380 -10.467 1.00 5.93 O +ATOM 533 CB SER A 62 -11.347 -4.581 -8.767 1.00 6.47 C +ATOM 534 OG SER A 62 -10.287 -4.010 -9.544 1.00 6.19 O +ATOM 535 N PRO A 63 -12.429 -4.566 -11.928 1.00 5.34 N +ATOM 536 CA PRO A 63 -13.200 -3.840 -12.969 1.00 6.04 C +ATOM 537 C PRO A 63 -14.352 -4.658 -13.511 1.00 5.49 C +ATOM 538 O PRO A 63 -15.165 -4.119 -14.280 1.00 6.15 O +ATOM 539 CB PRO A 63 -12.200 -3.564 -14.083 1.00 7.10 C +ATOM 540 CG PRO A 63 -10.851 -3.647 -13.397 1.00 6.64 C +ATOM 541 CD PRO A 63 -11.061 -4.844 -12.411 1.00 5.41 C +ATOM 542 N GLN A 64 -14.431 -5.928 -13.183 1.00 5.74 N +ATOM 543 CA GLN A 64 -15.526 -6.752 -13.677 1.00 6.57 C +ATOM 544 C GLN A 64 -16.717 -6.705 -12.736 1.00 6.26 C +ATOM 545 O GLN A 64 -17.837 -7.036 -13.152 1.00 7.31 O +ATOM 546 CB GLN A 64 -15.112 -8.169 -13.880 1.00 7.01 C +ATOM 547 CG GLN A 64 -13.723 -8.403 -14.280 1.00 7.02 C +ATOM 548 CD GLN A 64 -13.216 -7.523 -15.406 1.00 6.41 C +ATOM 549 OE1 GLN A 64 -14.000 -7.057 -16.271 1.00 6.14 O +ATOM 550 NE2 GLN A 64 -11.907 -7.383 -15.478 1.00 6.97 N +ATOM 551 N PHE A 65 -16.516 -6.230 -11.511 1.00 8.40 N +ATOM 552 CA PHE A 65 -17.601 -6.152 -10.529 1.00 8.94 C +ATOM 553 C APHE A 65 -18.599 -4.563 -10.457 0.22 10.19 C +ATOM 554 C BPHE A 65 -17.953 -4.959 -10.765 0.45 7.96 C +ATOM 555 C CPHE A 65 -18.175 -4.594 -10.743 0.33 14.92 C +ATOM 556 O APHE A 65 -19.619 -4.689 -9.810 0.22 10.56 O +ATOM 557 O BPHE A 65 -19.133 -4.770 -10.664 0.45 8.91 O +ATOM 558 O CPHE A 65 -19.196 -4.229 -10.140 0.33 13.23 O +ATOM 559 CB PHE A 65 -17.091 -6.405 -9.132 1.00 7.94 C +ATOM 560 CG PHE A 65 -16.755 -7.793 -8.897 1.00 6.47 C +ATOM 561 CD1 PHE A 65 -15.487 -8.189 -8.594 1.00 8.39 C +ATOM 562 CD2 PHE A 65 -17.805 -8.765 -9.028 1.00 7.75 C +ATOM 563 CE1 PHE A 65 -15.207 -9.568 -8.392 1.00 8.85 C +ATOM 564 CE2 PHE A 65 -17.540 -10.099 -8.854 1.00 9.20 C +ATOM 565 CZ PHE A 65 -16.251 -10.502 -8.551 1.00 9.88 C +HETATM 566 N1 ANRQ A 67 -18.534 -3.694 -11.419 0.22 8.89 N +HETATM 567 CE ANRQ A 67 -18.371 -1.033 -6.531 0.72 12.62 C +HETATM 568 SD ANRQ A 67 -17.272 -1.149 -7.837 0.72 11.88 S +HETATM 569 CG1ANRQ A 67 -18.077 -2.085 -9.099 0.22 15.36 C +HETATM 570 CB1ANRQ A 67 -17.014 -2.267 -10.191 0.22 13.19 C +HETATM 571 CA1ANRQ A 67 -17.611 -2.812 -11.443 0.22 10.95 C +HETATM 572 C1 ANRQ A 67 -17.129 -2.325 -12.784 0.22 10.60 C +HETATM 573 N2 ANRQ A 67 -16.126 -1.411 -12.992 0.22 9.91 N +HETATM 574 OH ANRQ A 67 -10.367 2.277 -14.191 0.22 34.53 O +HETATM 575 CD2ANRQ A 67 -13.382 0.960 -15.845 0.22 24.92 C +HETATM 576 CE2ANRQ A 67 -12.218 1.704 -15.662 0.22 28.19 C +HETATM 577 CZ ANRQ A 67 -11.512 1.601 -14.443 0.22 28.74 C +HETATM 578 CE1ANRQ A 67 -11.967 0.817 -13.387 0.22 24.79 C +HETATM 579 CD1ANRQ A 67 -13.112 0.107 -13.554 0.22 16.82 C +HETATM 580 CG2ANRQ A 67 -13.895 0.207 -14.770 0.22 20.54 C +HETATM 581 CB2ANRQ A 67 -15.139 -0.470 -15.067 0.22 15.93 C +HETATM 582 CA2ANRQ A 67 -15.968 -1.248 -14.327 0.22 9.72 C +HETATM 583 C2 ANRQ A 67 -16.947 -2.096 -14.954 0.22 8.98 C +HETATM 584 O2 ANRQ A 67 -17.177 -2.294 -16.179 0.22 9.96 O +HETATM 585 N3 ANRQ A 67 -17.684 -2.673 -13.979 0.22 7.78 N +HETATM 586 CA3ANRQ A 67 -18.669 -3.726 -14.239 0.22 7.33 C +HETATM 587 C3 ANRQ A 67 -20.084 -3.513 -13.961 0.22 6.57 C +HETATM 588 O3 ANRQ A 67 -20.910 -4.426 -14.019 0.22 7.31 O +HETATM 589 N1 BCH6 A 67 -17.163 -3.981 -11.138 0.45 7.98 N +HETATM 590 CE BCH6 A 67 -18.366 -2.162 -6.817 0.28 11.79 C +HETATM 591 SD BCH6 A 67 -19.592 -2.269 -8.058 0.28 15.21 S +HETATM 592 CG1BCH6 A 67 -18.077 -2.085 -9.099 0.45 15.36 C +HETATM 593 CB1BCH6 A 67 -18.073 -1.629 -10.514 0.45 12.56 C +HETATM 594 CA1BCH6 A 67 -17.716 -2.699 -11.495 0.45 7.55 C +HETATM 595 C1 BCH6 A 67 -17.145 -2.233 -12.791 0.45 9.66 C +HETATM 596 N2 BCH6 A 67 -16.115 -1.337 -12.990 0.45 9.76 N +HETATM 597 OH BCH6 A 67 -10.367 2.277 -14.191 0.45 34.53 O +HETATM 598 CD2BCH6 A 67 -13.382 0.960 -15.845 0.45 24.92 C +HETATM 599 CE2BCH6 A 67 -12.218 1.704 -15.662 0.45 28.19 C +HETATM 600 CZ BCH6 A 67 -11.512 1.601 -14.443 0.45 28.74 C +HETATM 601 CE1BCH6 A 67 -11.967 0.817 -13.387 0.45 24.79 C +HETATM 602 CD1BCH6 A 67 -13.112 0.107 -13.554 0.45 16.82 C +HETATM 603 CG2BCH6 A 67 -13.895 0.207 -14.770 0.45 20.54 C +HETATM 604 CB2BCH6 A 67 -15.139 -0.470 -15.067 0.45 15.93 C +HETATM 605 CA2BCH6 A 67 -15.968 -1.248 -14.327 0.45 9.72 C +HETATM 606 C2 BCH6 A 67 -16.947 -2.096 -14.954 0.45 8.98 C +HETATM 607 O2 BCH6 A 67 -17.177 -2.294 -16.179 0.45 9.96 O +HETATM 608 N3 BCH6 A 67 -17.684 -2.673 -13.979 0.45 7.78 N +HETATM 609 CA3BCH6 A 67 -18.669 -3.726 -14.239 0.45 7.33 C +HETATM 610 C3 BCH6 A 67 -20.084 -3.513 -13.961 0.45 6.57 C +HETATM 611 O3 BCH6 A 67 -20.910 -4.426 -14.019 0.45 7.31 O +HETATM 612 C CEYG A 67 -20.084 -3.513 -13.961 0.33 6.57 C +HETATM 613 O CEYG A 67 -20.910 -4.426 -14.019 0.33 7.31 O +HETATM 614 N1 CEYG A 67 -17.700 -3.891 -11.701 0.33 14.69 N +HETATM 615 C2 CEYG A 67 -16.947 -2.096 -14.954 0.33 8.98 C +HETATM 616 O2 CEYG A 67 -17.177 -2.294 -16.179 0.33 9.96 O +HETATM 617 N3 CEYG A 67 -17.684 -2.673 -13.979 0.33 7.78 N +HETATM 618 CB CEYG A 67 -16.921 -2.258 -10.114 0.33 17.32 C +HETATM 619 CG CEYG A 67 -18.077 -2.085 -9.099 0.33 15.36 C +HETATM 620 OH CEYG A 67 -10.367 2.277 -14.191 0.33 34.53 O +HETATM 621 CZ CEYG A 67 -11.512 1.601 -14.443 0.33 28.74 C +HETATM 622 C13CEYG A 67 -17.337 -1.892 -12.729 0.33 12.33 C +HETATM 623 O13CEYG A 67 -18.396 -0.964 -12.521 0.33 14.49 O +HETATM 624 N23CEYG A 67 -16.026 -1.280 -12.986 0.33 11.84 N +HETATM 625 CA3CEYG A 67 -17.286 -2.745 -11.483 0.33 12.66 C +HETATM 626 CAGCEYG A 67 -18.669 -3.726 -14.239 0.33 7.33 C +HETATM 627 CARCEYG A 67 -15.968 -1.248 -14.327 0.33 9.72 C +HETATM 628 CB2CEYG A 67 -15.139 -0.470 -15.067 0.33 15.93 C +HETATM 629 CD1CEYG A 67 -13.112 0.107 -13.554 0.33 16.82 C +HETATM 630 CD2CEYG A 67 -13.382 0.960 -15.845 0.33 24.92 C +HETATM 631 CE1CEYG A 67 -11.967 0.817 -13.387 0.33 24.79 C +HETATM 632 CE2CEYG A 67 -12.218 1.704 -15.662 0.33 28.19 C +HETATM 633 CG2CEYG A 67 -13.895 0.207 -14.770 0.33 20.54 C +ATOM 634 N SER A 69 -20.413 -2.263 -13.624 1.00 6.97 N +ATOM 635 CA ASER A 69 -21.732 -1.896 -13.119 0.87 6.25 C +ATOM 636 CA BSER A 69 -21.586 -1.762 -12.977 0.13 7.87 C +ATOM 637 C SER A 69 -22.108 -0.506 -13.647 1.00 6.49 C +ATOM 638 O SER A 69 -22.284 0.471 -12.915 1.00 6.68 O +ATOM 639 CB ASER A 69 -21.668 -2.071 -11.571 0.87 6.00 C +ATOM 640 CB BSER A 69 -21.293 -1.574 -11.487 0.13 6.74 C +ATOM 641 OG ASER A 69 -22.888 -1.710 -10.934 0.87 6.37 O +ATOM 642 OG BSER A 69 -21.193 -2.865 -10.938 0.13 10.30 O +ATOM 643 N ALYS A 70 -22.139 -0.423 -14.986 0.82 5.89 N +ATOM 644 N BLYS A 70 -22.606 -0.696 -14.899 0.18 6.94 N +ATOM 645 CA ALYS A 70 -22.339 0.871 -15.677 0.82 6.40 C +ATOM 646 CA BLYS A 70 -22.702 0.352 -15.933 0.18 5.68 C +ATOM 647 C ALYS A 70 -23.781 1.390 -15.708 0.82 5.96 C +ATOM 648 C BLYS A 70 -23.955 1.085 -15.952 0.18 6.72 C +ATOM 649 O ALYS A 70 -24.019 2.413 -16.317 0.82 6.07 O +ATOM 650 O BLYS A 70 -24.192 1.993 -16.670 0.18 7.27 O +ATOM 651 CB ALYS A 70 -21.633 0.821 -17.042 0.82 7.44 C +ATOM 652 CB BLYS A 70 -22.469 -0.157 -17.328 0.18 5.85 C +ATOM 653 CG ALYS A 70 -20.097 0.677 -16.989 0.82 9.46 C +ATOM 654 CG BLYS A 70 -21.007 -0.248 -17.641 0.18 10.57 C +ATOM 655 CD ALYS A 70 -19.583 1.090 -18.364 0.82 16.88 C +ATOM 656 CD BLYS A 70 -20.372 1.145 -17.872 0.18 10.36 C +ATOM 657 CE ALYS A 70 -18.524 2.199 -18.397 0.82 22.46 C +ATOM 658 CE BLYS A 70 -19.056 1.083 -18.740 0.18 10.72 C +ATOM 659 NZ ALYS A 70 -18.789 3.169 -19.497 0.82 15.11 N +ATOM 660 NZ BLYS A 70 -17.682 1.058 -18.069 0.18 9.49 N +ATOM 661 N ALA A 71 -24.733 0.696 -15.032 1.00 6.82 N +ATOM 662 CA ALA A 71 -26.009 1.341 -14.725 1.00 7.04 C +ATOM 663 C ALA A 71 -25.853 2.523 -13.778 1.00 6.09 C +ATOM 664 O ALA A 71 -26.779 3.319 -13.637 1.00 7.62 O +ATOM 665 CB ALA A 71 -27.022 0.310 -14.148 1.00 9.21 C +ATOM 666 N TYR A 72 -24.697 2.600 -13.089 1.00 5.89 N +ATOM 667 CA TYR A 72 -24.434 3.602 -12.092 1.00 5.48 C +ATOM 668 C TYR A 72 -23.480 4.667 -12.614 1.00 6.93 C +ATOM 669 O TYR A 72 -22.596 5.129 -11.902 1.00 10.97 O +ATOM 670 CB TYR A 72 -23.876 3.038 -10.804 1.00 6.04 C +ATOM 671 CG TYR A 72 -24.746 2.085 -10.021 1.00 5.32 C +ATOM 672 CD1 TYR A 72 -24.949 0.782 -10.441 1.00 6.44 C +ATOM 673 CD2 TYR A 72 -25.349 2.493 -8.816 1.00 5.37 C +ATOM 674 CE1 TYR A 72 -25.654 -0.157 -9.667 1.00 6.05 C +ATOM 675 CE2 TYR A 72 -26.111 1.549 -8.070 1.00 5.50 C +ATOM 676 CZ TYR A 72 -26.238 0.292 -8.471 1.00 5.45 C +ATOM 677 OH TYR A 72 -26.955 -0.657 -7.729 1.00 5.90 O +ATOM 678 N VAL A 73 -23.649 5.093 -13.851 1.00 6.35 N +ATOM 679 CA VAL A 73 -22.853 6.191 -14.429 1.00 6.33 C +ATOM 680 C VAL A 73 -23.703 7.424 -14.473 1.00 6.20 C +ATOM 681 O VAL A 73 -24.750 7.452 -15.041 1.00 7.07 O +ATOM 682 CB VAL A 73 -22.361 5.835 -15.845 1.00 6.52 C +ATOM 683 CG1 VAL A 73 -21.559 6.982 -16.411 1.00 7.14 C +ATOM 684 CG2 VAL A 73 -21.547 4.527 -15.822 1.00 7.31 C +ATOM 685 N LYS A 74 -23.202 8.499 -13.850 1.00 6.23 N +ATOM 686 CA LYS A 74 -23.885 9.793 -13.962 1.00 6.68 C +ATOM 687 C LYS A 74 -23.772 10.318 -15.405 1.00 6.36 C +ATOM 688 O LYS A 74 -22.678 10.450 -15.908 1.00 8.12 O +ATOM 689 CB LYS A 74 -23.264 10.803 -13.019 1.00 7.57 C +ATOM 690 CG LYS A 74 -23.820 12.172 -13.106 1.00 9.40 C +ATOM 691 CD LYS A 74 -23.291 13.107 -11.988 1.00 12.54 C +ATOM 692 CE LYS A 74 -23.947 14.488 -12.041 1.00 17.08 C +ATOM 693 NZ LYS A 74 -23.665 15.384 -10.999 1.00 20.62 N +ATOM 694 N HIS A 75 -24.896 10.603 -15.984 1.00 6.71 N +ATOM 695 CA HIS A 75 -24.923 11.125 -17.357 1.00 7.16 C +ATOM 696 C HIS A 75 -25.517 12.504 -17.419 1.00 7.70 C +ATOM 697 O HIS A 75 -26.551 12.759 -16.813 1.00 8.64 O +ATOM 698 CB HIS A 75 -25.738 10.201 -18.313 1.00 7.63 C +ATOM 699 CG HIS A 75 -25.022 9.012 -18.765 1.00 6.82 C +ATOM 700 ND1 HIS A 75 -24.750 7.904 -18.011 1.00 6.49 N +ATOM 701 CD2 HIS A 75 -24.390 8.776 -19.963 1.00 9.03 C +ATOM 702 CE1 HIS A 75 -24.042 7.024 -18.747 1.00 6.70 C +ATOM 703 NE2 HIS A 75 -23.782 7.559 -19.935 1.00 7.79 N +ATOM 704 N PRO A 76 -24.915 13.392 -18.232 1.00 8.49 N +ATOM 705 CA PRO A 76 -25.602 14.581 -18.609 1.00 10.53 C +ATOM 706 C PRO A 76 -27.006 14.248 -19.180 1.00 8.98 C +ATOM 707 O PRO A 76 -27.152 13.258 -19.863 1.00 8.61 O +ATOM 708 CB PRO A 76 -24.667 15.174 -19.692 1.00 11.16 C +ATOM 709 CG PRO A 76 -23.350 14.585 -19.442 1.00 11.75 C +ATOM 710 CD PRO A 76 -23.689 13.197 -19.032 1.00 9.83 C +ATOM 711 N ALA A 77 -27.963 15.163 -18.964 1.00 10.28 N +ATOM 712 CA ALA A 77 -29.334 14.899 -19.447 1.00 10.98 C +ATOM 713 C ALA A 77 -29.415 14.759 -20.941 1.00 10.33 C +ATOM 714 O ALA A 77 -30.316 14.112 -21.402 1.00 12.48 O +ATOM 715 CB ALA A 77 -30.247 16.028 -18.962 1.00 13.32 C +ATOM 716 N ASP A 78 -28.490 15.358 -21.690 1.00 9.43 N +ATOM 717 CA ASP A 78 -28.490 15.335 -23.142 1.00 10.16 C +ATOM 718 C ASP A 78 -27.651 14.217 -23.724 1.00 9.85 C +ATOM 719 O ASP A 78 -27.570 14.164 -24.943 1.00 10.81 O +ATOM 720 CB ASP A 78 -28.115 16.673 -23.740 1.00 10.39 C +ATOM 721 CG ASP A 78 -26.762 17.139 -23.384 1.00 11.03 C +ATOM 722 OD1 ASP A 78 -26.314 18.169 -23.945 1.00 13.43 O +ATOM 723 OD2 ASP A 78 -26.083 16.512 -22.543 1.00 10.91 O +ATOM 724 N ILE A 79 -27.161 13.275 -22.938 1.00 8.01 N +ATOM 725 CA ILE A 79 -26.538 12.039 -23.433 1.00 7.46 C +ATOM 726 C ILE A 79 -27.415 10.900 -23.091 1.00 7.31 C +ATOM 727 O ILE A 79 -27.580 10.624 -21.881 1.00 8.64 O +ATOM 728 CB ILE A 79 -25.078 11.845 -22.898 1.00 7.52 C +ATOM 729 CG1 ILE A 79 -24.168 13.041 -23.263 1.00 8.62 C +ATOM 730 CG2 ILE A 79 -24.542 10.513 -23.468 1.00 8.06 C +ATOM 731 CD1 ILE A 79 -22.702 12.865 -22.803 1.00 8.58 C +ATOM 732 N PRO A 80 -28.001 10.195 -24.058 1.00 8.19 N +ATOM 733 CA PRO A 80 -28.832 9.050 -23.728 1.00 8.78 C +ATOM 734 C PRO A 80 -28.101 8.066 -22.819 1.00 7.57 C +ATOM 735 O PRO A 80 -27.030 7.598 -23.170 1.00 7.39 O +ATOM 736 CB PRO A 80 -29.147 8.492 -25.121 1.00 11.33 C +ATOM 737 CG PRO A 80 -29.080 9.663 -26.081 1.00 10.97 C +ATOM 738 CD PRO A 80 -27.991 10.473 -25.530 1.00 8.82 C +ATOM 739 N ASP A 81 -28.769 7.663 -21.739 1.00 7.84 N +ATOM 740 CA ASP A 81 -28.210 6.751 -20.798 1.00 7.28 C +ATOM 741 C ASP A 81 -28.675 5.364 -21.145 1.00 6.85 C +ATOM 742 O ASP A 81 -29.557 4.755 -20.504 1.00 7.26 O +ATOM 743 CB ASP A 81 -28.548 7.177 -19.366 1.00 7.68 C +ATOM 744 CG ASP A 81 -27.658 6.524 -18.293 1.00 7.03 C +ATOM 745 OD1 ASP A 81 -27.085 5.441 -18.524 1.00 7.49 O +ATOM 746 OD2 ASP A 81 -27.610 7.117 -17.193 1.00 7.49 O +ATOM 747 N TYR A 82 -28.100 4.868 -22.258 1.00 6.95 N +ATOM 748 CA TYR A 82 -28.494 3.660 -22.891 1.00 6.91 C +ATOM 749 C TYR A 82 -28.617 2.483 -21.915 1.00 6.09 C +ATOM 750 O TYR A 82 -29.574 1.698 -21.991 1.00 6.32 O +ATOM 751 CB TYR A 82 -27.434 3.390 -24.005 1.00 7.74 C +ATOM 752 CG TYR A 82 -27.506 2.074 -24.735 1.00 6.27 C +ATOM 753 CD1 TYR A 82 -28.441 1.863 -25.725 1.00 6.97 C +ATOM 754 CD2 TYR A 82 -26.575 1.081 -24.510 1.00 7.35 C +ATOM 755 CE1 TYR A 82 -28.490 0.685 -26.454 1.00 6.48 C +ATOM 756 CE2 TYR A 82 -26.596 -0.098 -25.234 1.00 6.66 C +ATOM 757 CZ TYR A 82 -27.577 -0.295 -26.203 1.00 6.17 C +ATOM 758 OH TYR A 82 -27.572 -1.458 -26.908 1.00 7.37 O +ATOM 759 N LEU A 83 -27.631 2.323 -21.039 1.00 5.93 N +ATOM 760 CA LEU A 83 -27.679 1.181 -20.142 1.00 5.99 C +ATOM 761 C LEU A 83 -28.787 1.307 -19.072 1.00 5.43 C +ATOM 762 O LEU A 83 -29.379 0.302 -18.720 1.00 6.39 O +ATOM 763 CB LEU A 83 -26.307 0.923 -19.526 1.00 6.64 C +ATOM 764 CG LEU A 83 -25.233 0.675 -20.629 1.00 9.18 C +ATOM 765 CD1 LEU A 83 -23.858 0.428 -19.986 1.00 11.53 C +ATOM 766 CD2 LEU A 83 -25.650 -0.547 -21.431 1.00 9.86 C +ATOM 767 N LYS A 84 -29.055 2.525 -18.578 1.00 5.48 N +ATOM 768 CA LYS A 84 -30.262 2.632 -17.747 1.00 5.96 C +ATOM 769 C LYS A 84 -31.518 2.343 -18.499 1.00 6.41 C +ATOM 770 O LYS A 84 -32.444 1.682 -17.993 1.00 7.11 O +ATOM 771 CB LYS A 84 -30.357 4.024 -17.107 1.00 6.36 C +ATOM 772 CG LYS A 84 -29.363 4.268 -15.944 1.00 5.85 C +ATOM 773 CD LYS A 84 -29.681 5.589 -15.249 1.00 6.03 C +ATOM 774 CE LYS A 84 -28.734 5.930 -14.109 1.00 6.34 C +ATOM 775 NZ LYS A 84 -27.312 6.058 -14.632 1.00 6.14 N +ATOM 776 N LEU A 85 -31.618 2.835 -19.727 1.00 6.73 N +ATOM 777 CA LEU A 85 -32.815 2.661 -20.553 1.00 7.58 C +ATOM 778 C LEU A 85 -33.068 1.255 -20.910 1.00 6.81 C +ATOM 779 O LEU A 85 -34.200 0.880 -21.243 1.00 7.75 O +ATOM 780 CB LEU A 85 -32.677 3.568 -21.808 1.00 8.85 C +ATOM 781 CG LEU A 85 -32.654 5.062 -21.691 1.00 11.13 C +ATOM 782 CD1 LEU A 85 -32.220 5.726 -22.988 1.00 13.67 C +ATOM 783 CD2 LEU A 85 -33.991 5.582 -21.277 1.00 17.03 C +ATOM 784 N ASER A 86 -32.047 0.372 -20.814 0.76 6.35 N +ATOM 785 N BSER A 86 -32.021 0.479 -20.838 0.24 8.03 N +ATOM 786 CA ASER A 86 -32.210 -1.050 -21.147 0.76 6.56 C +ATOM 787 CA BSER A 86 -32.175 -0.864 -21.168 0.24 6.99 C +ATOM 788 C ASER A 86 -33.048 -1.877 -20.120 0.76 6.40 C +ATOM 789 C BSER A 86 -33.104 -1.630 -20.224 0.24 7.33 C +ATOM 790 O ASER A 86 -33.473 -2.999 -20.425 0.76 6.66 O +ATOM 791 O BSER A 86 -33.706 -2.535 -20.686 0.24 5.41 O +ATOM 792 CB ASER A 86 -30.868 -1.750 -21.273 0.76 6.04 C +ATOM 793 CB BSER A 86 -30.822 -1.518 -21.184 0.24 7.26 C +ATOM 794 OG ASER A 86 -30.279 -2.127 -19.984 0.76 4.78 O +ATOM 795 OG BSER A 86 -30.258 -1.486 -19.900 0.24 2.70 O +ATOM 796 N PHE A 87 -33.255 -1.249 -18.950 1.00 6.91 N +ATOM 797 CA PHE A 87 -34.041 -1.967 -17.940 1.00 8.02 C +ATOM 798 C PHE A 87 -35.566 -1.761 -18.198 1.00 9.65 C +ATOM 799 O PHE A 87 -35.950 -0.795 -18.805 1.00 10.87 O +ATOM 800 CB PHE A 87 -33.583 -1.447 -16.581 1.00 8.64 C +ATOM 801 CG PHE A 87 -32.203 -1.983 -16.281 1.00 7.62 C +ATOM 802 CD1 PHE A 87 -31.083 -1.188 -16.496 1.00 7.30 C +ATOM 803 CD2 PHE A 87 -32.019 -3.305 -15.850 1.00 11.02 C +ATOM 804 CE1 PHE A 87 -29.794 -1.745 -16.300 1.00 8.87 C +ATOM 805 CE2 PHE A 87 -30.754 -3.831 -15.647 1.00 12.08 C +ATOM 806 CZ PHE A 87 -29.624 -3.038 -15.855 1.00 11.09 C +ATOM 807 N APRO A 88 -36.319 -2.793 -17.609 0.88 11.10 N +ATOM 808 N BPRO A 88 -36.568 -2.600 -17.993 0.12 6.46 N +ATOM 809 CA APRO A 88 -35.878 -3.854 -16.599 0.88 10.31 C +ATOM 810 CA BPRO A 88 -36.485 -3.708 -17.156 0.12 4.41 C +ATOM 811 C APRO A 88 -35.220 -5.087 -17.244 0.88 8.79 C +ATOM 812 C BPRO A 88 -35.828 -4.877 -17.819 0.12 4.19 C +ATOM 813 O APRO A 88 -34.532 -5.875 -16.506 0.88 11.68 O +ATOM 814 O BPRO A 88 -35.461 -5.825 -17.132 0.12 4.22 O +ATOM 815 CB APRO A 88 -37.211 -4.328 -15.986 0.88 12.89 C +ATOM 816 CB BPRO A 88 -37.926 -3.971 -16.741 0.12 5.03 C +ATOM 817 CG APRO A 88 -38.131 -4.038 -17.110 0.88 11.86 C +ATOM 818 CG BPRO A 88 -38.754 -3.457 -17.962 0.12 5.72 C +ATOM 819 CD APRO A 88 -37.764 -2.734 -17.769 0.88 12.09 C +ATOM 820 CD BPRO A 88 -37.943 -2.323 -18.526 0.12 5.25 C +ATOM 821 N AGLU A 89 -35.326 -5.281 -18.578 0.88 8.70 N +ATOM 822 N BGLU A 89 -35.677 -4.815 -19.146 0.12 3.86 N +ATOM 823 CA AGLU A 89 -34.719 -6.518 -19.139 0.88 8.42 C +ATOM 824 CA BGLU A 89 -35.062 -5.944 -19.869 0.12 4.44 C +ATOM 825 C AGLU A 89 -33.217 -6.493 -18.927 0.88 8.09 C +ATOM 826 C BGLU A 89 -33.536 -6.301 -19.552 0.12 5.17 C +ATOM 827 O AGLU A 89 -32.652 -7.506 -18.534 0.88 10.30 O +ATOM 828 O BGLU A 89 -33.224 -7.480 -19.507 0.12 3.94 O +ATOM 829 CB AGLU A 89 -35.072 -6.570 -20.624 0.88 9.80 C +ATOM 830 CB BGLU A 89 -35.340 -5.814 -21.390 0.12 3.96 C +ATOM 831 CG AGLU A 89 -36.518 -6.764 -20.919 0.88 12.59 C +ATOM 832 CG BGLU A 89 -36.870 -5.763 -21.819 0.12 4.81 C +ATOM 833 CD AGLU A 89 -37.407 -5.445 -20.932 0.88 17.40 C +ATOM 834 CD BGLU A 89 -37.641 -4.430 -21.420 0.12 5.73 C +ATOM 835 OE1AGLU A 89 -36.876 -4.263 -20.666 0.88 14.45 O +ATOM 836 OE1BGLU A 89 -36.924 -3.428 -21.145 0.12 7.25 O +ATOM 837 OE2AGLU A 89 -38.633 -5.615 -21.184 0.88 24.24 O +ATOM 838 OE2BGLU A 89 -38.931 -4.388 -21.383 0.12 7.89 O +ATOM 839 N GLY A 90 -32.658 -5.297 -19.238 1.00 6.86 N +ATOM 840 CA GLY A 90 -31.215 -5.202 -18.961 1.00 7.07 C +ATOM 841 C GLY A 90 -30.365 -5.321 -20.233 1.00 5.51 C +ATOM 842 O GLY A 90 -30.801 -5.015 -21.350 1.00 6.05 O +ATOM 843 N PHE A 91 -29.142 -5.728 -19.988 1.00 6.13 N +ATOM 844 CA PHE A 91 -28.134 -5.674 -21.007 1.00 5.64 C +ATOM 845 C PHE A 91 -27.094 -6.756 -20.737 1.00 5.71 C +ATOM 846 O PHE A 91 -27.004 -7.323 -19.645 1.00 6.61 O +ATOM 847 CB PHE A 91 -27.516 -4.287 -21.150 1.00 6.27 C +ATOM 848 CG PHE A 91 -26.672 -3.835 -19.968 1.00 6.56 C +ATOM 849 CD1 PHE A 91 -25.303 -3.993 -19.980 1.00 7.15 C +ATOM 850 CD2 PHE A 91 -27.258 -3.213 -18.853 1.00 7.19 C +ATOM 851 CE1 PHE A 91 -24.529 -3.439 -18.911 1.00 7.65 C +ATOM 852 CE2 PHE A 91 -26.516 -2.727 -17.833 1.00 7.79 C +ATOM 853 CZ PHE A 91 -25.152 -2.869 -17.863 1.00 8.64 C +ATOM 854 N LYS A 92 -26.259 -7.010 -21.753 1.00 5.62 N +ATOM 855 CA LYS A 92 -25.101 -7.880 -21.642 1.00 6.19 C +ATOM 856 C LYS A 92 -23.861 -7.098 -21.994 1.00 5.58 C +ATOM 857 O LYS A 92 -23.932 -6.137 -22.772 1.00 7.00 O +ATOM 858 CB LYS A 92 -25.250 -9.059 -22.601 1.00 8.35 C +ATOM 859 CG LYS A 92 -26.404 -9.988 -22.188 1.00 12.92 C +ATOM 860 CD LYS A 92 -26.481 -11.226 -23.028 1.00 17.63 C +ATOM 861 CE LYS A 92 -27.823 -11.880 -22.872 1.00 23.42 C +ATOM 862 NZ LYS A 92 -28.546 -10.859 -23.722 1.00 26.57 N +ATOM 863 N TRP A 93 -22.730 -7.490 -21.439 1.00 5.31 N +ATOM 864 CA TRP A 93 -21.484 -6.933 -21.900 1.00 5.94 C +ATOM 865 C TRP A 93 -20.431 -8.001 -22.050 1.00 6.22 C +ATOM 866 O TRP A 93 -20.466 -9.059 -21.419 1.00 6.66 O +ATOM 867 CB TRP A 93 -21.040 -5.733 -21.055 1.00 6.83 C +ATOM 868 CG TRP A 93 -20.736 -5.927 -19.550 1.00 6.82 C +ATOM 869 CD1 TRP A 93 -21.606 -5.705 -18.451 1.00 8.27 C +ATOM 870 CD2 TRP A 93 -19.488 -6.281 -18.955 1.00 5.70 C +ATOM 871 NE1 TRP A 93 -20.965 -5.903 -17.288 1.00 7.49 N +ATOM 872 CE2 TRP A 93 -19.673 -6.255 -17.520 1.00 6.79 C +ATOM 873 CE3 TRP A 93 -18.237 -6.650 -19.424 1.00 5.34 C +ATOM 874 CZ2 TRP A 93 -18.665 -6.548 -16.650 1.00 6.41 C +ATOM 875 CZ3 TRP A 93 -17.246 -6.930 -18.537 1.00 6.05 C +ATOM 876 CH2 TRP A 93 -17.450 -6.881 -17.169 1.00 6.34 C +ATOM 877 N GLU A 94 -19.507 -7.713 -22.942 1.00 5.76 N +ATOM 878 CA GLU A 94 -18.396 -8.634 -23.289 1.00 6.28 C +ATOM 879 C GLU A 94 -17.145 -7.797 -23.379 1.00 5.74 C +ATOM 880 O GLU A 94 -17.125 -6.802 -24.108 1.00 7.62 O +ATOM 881 CB GLU A 94 -18.641 -9.367 -24.593 1.00 9.02 C +ATOM 882 CG GLU A 94 -19.934 -10.176 -24.554 1.00 15.18 C +ATOM 883 CD GLU A 94 -20.168 -10.995 -25.824 1.00 25.94 C +ATOM 884 OE1 GLU A 94 -19.644 -10.658 -26.923 1.00 27.96 O +ATOM 885 OE2 GLU A 94 -20.961 -11.987 -25.771 1.00 33.74 O +ATOM 886 N ARG A 95 -16.064 -8.261 -22.767 1.00 4.85 N +ATOM 887 CA ARG A 95 -14.852 -7.519 -22.672 1.00 4.80 C +ATOM 888 C ARG A 95 -13.648 -8.385 -22.981 1.00 4.82 C +ATOM 889 O ARG A 95 -13.585 -9.539 -22.620 1.00 5.42 O +ATOM 890 CB ARG A 95 -14.723 -6.979 -21.167 1.00 4.86 C +ATOM 891 CG ARG A 95 -13.452 -6.224 -20.868 1.00 5.39 C +ATOM 892 CD ARG A 95 -13.517 -5.605 -19.480 1.00 5.89 C +ATOM 893 NE ARG A 95 -14.507 -4.517 -19.518 1.00 6.46 N +ATOM 894 CZ ARG A 95 -15.014 -3.929 -18.446 1.00 7.17 C +ATOM 895 NH1 ARG A 95 -14.720 -4.415 -17.207 1.00 7.27 N +ATOM 896 NH2 ARG A 95 -15.819 -2.903 -18.587 1.00 9.19 N +ATOM 897 N VAL A 96 -12.654 -7.738 -23.610 1.00 4.71 N +ATOM 898 CA VAL A 96 -11.325 -8.291 -23.747 1.00 4.73 C +ATOM 899 C VAL A 96 -10.337 -7.283 -23.147 1.00 4.85 C +ATOM 900 O VAL A 96 -10.374 -6.104 -23.468 1.00 5.05 O +ATOM 901 CB VAL A 96 -10.981 -8.567 -25.243 1.00 6.53 C +ATOM 902 CG1 VAL A 96 -9.533 -9.054 -25.379 1.00 8.19 C +ATOM 903 CG2 VAL A 96 -11.971 -9.477 -25.895 1.00 10.01 C +ATOM 904 N MET A 97 -9.417 -7.824 -22.341 1.00 4.89 N +ATOM 905 CA MET A 97 -8.260 -7.066 -21.810 1.00 4.81 C +ATOM 906 C MET A 97 -7.013 -7.770 -22.272 1.00 5.10 C +ATOM 907 O MET A 97 -6.786 -8.902 -21.980 1.00 5.86 O +ATOM 908 CB MET A 97 -8.266 -7.081 -20.251 1.00 5.57 C +ATOM 909 CG MET A 97 -9.578 -6.642 -19.608 1.00 5.77 C +ATOM 910 SD MET A 97 -9.503 -6.703 -17.814 1.00 6.81 S +ATOM 911 CE MET A 97 -8.613 -5.183 -17.450 1.00 8.65 C +ATOM 912 N ASN A 98 -6.180 -6.960 -23.003 1.00 4.68 N +ATOM 913 CA ASN A 98 -4.856 -7.436 -23.384 1.00 5.03 C +ATOM 914 C ASN A 98 -3.842 -6.713 -22.539 1.00 4.96 C +ATOM 915 O ASN A 98 -3.614 -5.517 -22.707 1.00 5.69 O +ATOM 916 CB ASN A 98 -4.613 -7.097 -24.902 1.00 5.35 C +ATOM 917 CG ASN A 98 -4.990 -8.257 -25.776 1.00 5.06 C +ATOM 918 OD1 ASN A 98 -4.586 -9.384 -25.511 1.00 6.16 O +ATOM 919 ND2 ASN A 98 -5.736 -7.960 -26.818 1.00 6.05 N +ATOM 920 N PHE A 99 -3.210 -7.474 -21.618 1.00 5.21 N +ATOM 921 CA PHE A 99 -2.165 -6.898 -20.777 1.00 5.86 C +ATOM 922 C PHE A 99 -0.838 -6.904 -21.516 1.00 5.88 C +ATOM 923 O PHE A 99 -0.572 -7.715 -22.396 1.00 6.78 O +ATOM 924 CB PHE A 99 -2.044 -7.713 -19.470 1.00 6.10 C +ATOM 925 CG PHE A 99 -3.254 -7.532 -18.597 1.00 6.45 C +ATOM 926 CD1 PHE A 99 -4.413 -8.338 -18.772 1.00 7.34 C +ATOM 927 CD2 PHE A 99 -3.269 -6.516 -17.633 1.00 7.80 C +ATOM 928 CE1 PHE A 99 -5.540 -8.158 -17.926 1.00 8.67 C +ATOM 929 CE2 PHE A 99 -4.429 -6.379 -16.790 1.00 8.93 C +ATOM 930 CZ PHE A 99 -5.513 -7.194 -16.939 1.00 9.26 C +ATOM 931 N GLU A 100 0.045 -5.998 -21.071 1.00 6.63 N +ATOM 932 CA GLU A 100 1.278 -5.713 -21.844 1.00 7.26 C +ATOM 933 C GLU A 100 2.229 -6.896 -21.891 1.00 7.70 C +ATOM 934 O GLU A 100 3.111 -6.885 -22.770 1.00 10.28 O +ATOM 935 CB GLU A 100 1.946 -4.485 -21.228 1.00 8.32 C +ATOM 936 CG GLU A 100 2.409 -4.683 -19.770 1.00 8.93 C +ATOM 937 CD GLU A 100 3.208 -3.506 -19.251 1.00 8.75 C +ATOM 938 OE1 GLU A 100 2.674 -2.421 -18.960 1.00 9.94 O +ATOM 939 OE2 GLU A 100 4.420 -3.718 -19.104 1.00 12.40 O +ATOM 940 N ASP A 101 2.150 -7.853 -20.994 1.00 6.69 N +ATOM 941 CA ASP A 101 3.010 -9.028 -21.006 1.00 7.70 C +ATOM 942 C ASP A 101 2.366 -10.228 -21.607 1.00 8.10 C +ATOM 943 O ASP A 101 2.916 -11.319 -21.419 1.00 9.88 O +ATOM 944 CB ASP A 101 3.501 -9.312 -19.605 1.00 8.45 C +ATOM 945 CG ASP A 101 2.436 -9.708 -18.632 1.00 7.83 C +ATOM 946 OD1 ASP A 101 2.803 -10.039 -17.454 1.00 8.66 O +ATOM 947 OD2 ASP A 101 1.216 -9.615 -18.986 1.00 8.05 O +ATOM 948 N GLY A 102 1.227 -10.061 -22.346 1.00 7.49 N +ATOM 949 CA GLY A 102 0.596 -11.175 -22.997 1.00 8.04 C +ATOM 950 C GLY A 102 -0.517 -11.836 -22.178 1.00 6.81 C +ATOM 951 O GLY A 102 -1.222 -12.700 -22.701 1.00 7.07 O +ATOM 952 N GLY A 103 -0.684 -11.415 -20.924 1.00 6.18 N +ATOM 953 CA GLY A 103 -1.877 -11.911 -20.220 1.00 5.86 C +ATOM 954 C GLY A 103 -3.130 -11.405 -20.874 1.00 5.13 C +ATOM 955 O GLY A 103 -3.174 -10.330 -21.424 1.00 5.49 O +ATOM 956 N VAL A 104 -4.177 -12.244 -20.781 1.00 4.83 N +ATOM 957 CA VAL A 104 -5.440 -11.932 -21.389 1.00 4.82 C +ATOM 958 C VAL A 104 -6.545 -12.210 -20.394 1.00 4.54 C +ATOM 959 O VAL A 104 -6.583 -13.257 -19.759 1.00 5.41 O +ATOM 960 CB VAL A 104 -5.681 -12.825 -22.651 1.00 5.20 C +ATOM 961 CG1 VAL A 104 -7.091 -12.642 -23.205 1.00 5.52 C +ATOM 962 CG2 VAL A 104 -4.657 -12.445 -23.709 1.00 5.49 C +ATOM 963 N VAL A 105 -7.515 -11.279 -20.299 1.00 5.07 N +ATOM 964 CA VAL A 105 -8.779 -11.560 -19.601 1.00 4.88 C +ATOM 965 C VAL A 105 -9.934 -11.333 -20.562 1.00 5.00 C +ATOM 966 O VAL A 105 -10.035 -10.241 -21.143 1.00 5.74 O +ATOM 967 CB VAL A 105 -8.901 -10.637 -18.343 1.00 5.53 C +ATOM 968 CG1 VAL A 105 -10.340 -10.705 -17.779 1.00 8.04 C +ATOM 969 CG2 VAL A 105 -7.911 -11.056 -17.296 1.00 7.70 C +ATOM 970 N THR A 106 -10.800 -12.310 -20.673 1.00 4.62 N +ATOM 971 CA ATHR A 106 -12.031 -11.997 -21.327 0.51 4.58 C +ATOM 972 CA BTHR A 106 -12.044 -12.331 -21.432 0.49 4.22 C +ATOM 973 C THR A 106 -13.178 -12.353 -20.378 1.00 4.68 C +ATOM 974 O THR A 106 -13.099 -13.196 -19.487 1.00 5.32 O +ATOM 975 CB ATHR A 106 -12.204 -12.846 -22.607 0.51 2.76 C +ATOM 976 CB BTHR A 106 -12.120 -13.480 -22.513 0.49 2.49 C +ATOM 977 OG1ATHR A 106 -12.087 -14.265 -22.305 0.51 5.20 O +ATOM 978 OG1BTHR A 106 -10.978 -13.314 -23.388 0.49 6.20 O +ATOM 979 CG2ATHR A 106 -11.101 -12.517 -23.594 0.51 5.15 C +ATOM 980 CG2BTHR A 106 -13.324 -13.292 -23.284 0.49 6.99 C +ATOM 981 N AVAL A 107 -14.237 -11.577 -20.576 0.89 4.86 N +ATOM 982 N BVAL A 107 -14.200 -11.507 -20.505 0.11 5.44 N +ATOM 983 CA AVAL A 107 -15.336 -11.522 -19.641 0.89 5.16 C +ATOM 984 CA BVAL A 107 -15.342 -11.630 -19.600 0.11 5.66 C +ATOM 985 C AVAL A 107 -16.631 -11.516 -20.452 0.89 5.00 C +ATOM 986 C BVAL A 107 -16.632 -11.330 -20.287 0.11 5.43 C +ATOM 987 O AVAL A 107 -16.733 -10.810 -21.446 0.89 5.02 O +ATOM 988 O BVAL A 107 -16.694 -10.318 -21.047 0.11 3.83 O +ATOM 989 CB AVAL A 107 -15.299 -10.271 -18.745 0.89 5.18 C +ATOM 990 CB BVAL A 107 -15.282 -10.668 -18.397 0.11 5.53 C +ATOM 991 CG1AVAL A 107 -16.289 -10.409 -17.575 0.89 7.94 C +ATOM 992 CG1BVAL A 107 -14.103 -9.656 -18.544 0.11 5.16 C +ATOM 993 CG2AVAL A 107 -13.872 -10.075 -18.168 0.89 9.44 C +ATOM 994 CG2BVAL A 107 -16.722 -10.017 -18.080 0.11 4.88 C +ATOM 995 N THR A 108 -17.657 -12.170 -19.948 1.00 5.63 N +ATOM 996 CA ATHR A 108 -19.020 -11.977 -20.436 0.45 5.97 C +ATOM 997 CA BTHR A 108 -19.030 -11.985 -20.396 0.55 6.12 C +ATOM 998 C THR A 108 -19.876 -11.746 -19.176 1.00 6.14 C +ATOM 999 O THR A 108 -19.602 -12.300 -18.097 1.00 7.54 O +ATOM 1000 CB ATHR A 108 -19.462 -13.114 -21.433 0.45 6.66 C +ATOM 1001 CB BTHR A 108 -19.564 -13.177 -21.172 0.55 6.78 C +ATOM 1002 OG1ATHR A 108 -20.780 -12.857 -21.876 0.45 7.82 O +ATOM 1003 OG1BTHR A 108 -19.640 -14.318 -20.319 0.55 10.85 O +ATOM 1004 CG2ATHR A 108 -19.563 -14.387 -20.749 0.45 6.78 C +ATOM 1005 CG2BTHR A 108 -18.687 -13.414 -22.396 0.55 9.30 C +ATOM 1006 N GLN A 109 -20.924 -10.962 -19.336 1.00 5.37 N +ATOM 1007 CA GLN A 109 -21.721 -10.541 -18.212 1.00 5.13 C +ATOM 1008 C GLN A 109 -23.137 -10.322 -18.609 1.00 5.01 C +ATOM 1009 O GLN A 109 -23.429 -9.777 -19.706 1.00 5.57 O +ATOM 1010 CB GLN A 109 -21.122 -9.263 -17.631 1.00 5.73 C +ATOM 1011 CG GLN A 109 -21.519 -8.947 -16.190 1.00 6.52 C +ATOM 1012 CD GLN A 109 -22.737 -8.066 -16.088 1.00 5.85 C +ATOM 1013 OE1 GLN A 109 -23.532 -7.873 -17.031 1.00 6.16 O +ATOM 1014 NE2 GLN A 109 -22.956 -7.524 -14.880 1.00 6.99 N +ATOM 1015 N ASP A 110 -24.084 -10.703 -17.733 1.00 5.03 N +ATOM 1016 CA ASP A 110 -25.467 -10.453 -17.894 1.00 5.17 C +ATOM 1017 C ASP A 110 -25.958 -9.550 -16.734 1.00 4.91 C +ATOM 1018 O ASP A 110 -25.664 -9.854 -15.564 1.00 5.51 O +ATOM 1019 CB ASP A 110 -26.275 -11.763 -17.868 1.00 6.66 C +ATOM 1020 CG ASP A 110 -27.752 -11.511 -18.163 1.00 8.15 C +ATOM 1021 OD1 ASP A 110 -28.062 -11.498 -19.318 1.00 16.09 O +ATOM 1022 OD2 ASP A 110 -28.529 -11.266 -17.277 1.00 12.85 O +ATOM 1023 N SER A 111 -26.669 -8.494 -17.061 1.00 5.17 N +ATOM 1024 CA SER A 111 -27.268 -7.565 -16.107 1.00 5.21 C +ATOM 1025 C SER A 111 -28.757 -7.542 -16.267 1.00 5.07 C +ATOM 1026 O SER A 111 -29.286 -7.288 -17.361 1.00 6.51 O +ATOM 1027 CB SER A 111 -26.676 -6.175 -16.295 1.00 5.81 C +ATOM 1028 OG SER A 111 -25.292 -6.164 -16.056 1.00 5.81 O +ATOM 1029 N SER A 112 -29.487 -7.795 -15.179 1.00 6.33 N +ATOM 1030 CA ASER A 112 -30.946 -7.733 -15.225 0.75 7.42 C +ATOM 1031 CA BSER A 112 -30.945 -8.001 -15.100 0.25 6.32 C +ATOM 1032 C SER A 112 -31.444 -7.107 -13.923 1.00 6.80 C +ATOM 1033 O SER A 112 -30.666 -6.746 -13.066 1.00 5.82 O +ATOM 1034 CB ASER A 112 -31.527 -9.148 -15.337 0.75 9.42 C +ATOM 1035 CB BSER A 112 -31.344 -9.518 -14.971 0.25 6.84 C +ATOM 1036 OG ASER A 112 -31.070 -9.984 -14.206 0.75 10.95 O +ATOM 1037 OG BSER A 112 -30.976 -10.223 -16.173 0.25 7.92 O +ATOM 1038 N LEU A 113 -32.751 -6.914 -13.863 1.00 9.76 N +ATOM 1039 CA LEU A 113 -33.383 -6.277 -12.707 1.00 9.28 C +ATOM 1040 C LEU A 113 -34.416 -7.283 -12.219 1.00 9.44 C +ATOM 1041 O LEU A 113 -35.281 -7.687 -12.993 1.00 13.51 O +ATOM 1042 CB LEU A 113 -34.008 -4.956 -13.181 1.00 10.33 C +ATOM 1043 CG LEU A 113 -34.759 -4.195 -12.151 1.00 11.54 C +ATOM 1044 CD1 LEU A 113 -33.918 -3.751 -10.991 1.00 12.56 C +ATOM 1045 CD2 LEU A 113 -35.397 -2.957 -12.801 1.00 17.11 C +ATOM 1046 N GLN A 114 -34.331 -7.683 -10.942 1.00 8.90 N +ATOM 1047 CA AGLN A 114 -35.251 -8.626 -10.388 0.60 9.61 C +ATOM 1048 CA BGLN A 114 -35.161 -8.806 -10.227 0.40 8.54 C +ATOM 1049 C GLN A 114 -35.594 -8.224 -8.941 1.00 7.60 C +ATOM 1050 O GLN A 114 -34.706 -7.961 -8.133 1.00 7.92 O +ATOM 1051 CB AGLN A 114 -34.624 -10.023 -10.575 0.60 9.79 C +ATOM 1052 CB BGLN A 114 -34.388 -10.131 -9.870 0.40 9.00 C +ATOM 1053 CG AGLN A 114 -34.088 -10.317 -11.946 0.60 13.54 C +ATOM 1054 CG BGLN A 114 -35.248 -11.276 -9.190 0.40 11.34 C +ATOM 1055 CD AGLN A 114 -33.515 -11.701 -12.041 0.60 14.26 C +ATOM 1056 CD BGLN A 114 -36.306 -11.788 -10.104 0.40 15.43 C +ATOM 1057 OE1AGLN A 114 -33.961 -12.592 -11.293 0.60 18.84 O +ATOM 1058 OE1BGLN A 114 -36.061 -12.038 -11.282 0.40 17.42 O +ATOM 1059 NE2AGLN A 114 -32.576 -11.912 -12.956 0.60 12.23 N +ATOM 1060 NE2BGLN A 114 -37.516 -11.925 -9.582 0.40 18.54 N +ATOM 1061 N ASP A 115 -36.881 -8.177 -8.687 1.00 7.36 N +ATOM 1062 CA ASP A 115 -37.351 -7.815 -7.361 1.00 8.86 C +ATOM 1063 C ASP A 115 -36.724 -6.528 -6.882 1.00 7.32 C +ATOM 1064 O ASP A 115 -36.437 -6.373 -5.686 1.00 9.43 O +ATOM 1065 CB ASP A 115 -37.213 -8.933 -6.356 1.00 11.22 C +ATOM 1066 CG ASP A 115 -38.118 -10.145 -6.669 1.00 15.76 C +ATOM 1067 OD1 ASP A 115 -37.718 -11.300 -6.477 1.00 19.77 O +ATOM 1068 OD2 ASP A 115 -39.208 -9.901 -7.163 1.00 22.51 O +ATOM 1069 N GLY A 116 -36.546 -5.576 -7.780 1.00 6.33 N +ATOM 1070 CA GLY A 116 -36.074 -4.253 -7.428 1.00 6.69 C +ATOM 1071 C GLY A 116 -34.605 -4.101 -7.242 1.00 5.33 C +ATOM 1072 O GLY A 116 -34.161 -3.016 -6.872 1.00 6.95 O +ATOM 1073 N GLU A 117 -33.822 -5.162 -7.512 1.00 5.37 N +ATOM 1074 CA GLU A 117 -32.365 -5.067 -7.382 1.00 5.74 C +ATOM 1075 C GLU A 117 -31.762 -5.474 -8.728 1.00 5.72 C +ATOM 1076 O GLU A 117 -32.261 -6.361 -9.429 1.00 6.76 O +ATOM 1077 CB GLU A 117 -31.820 -5.994 -6.312 1.00 7.05 C +ATOM 1078 CG GLU A 117 -32.289 -5.674 -4.924 1.00 7.95 C +ATOM 1079 CD GLU A 117 -31.483 -6.237 -3.794 1.00 9.11 C +ATOM 1080 OE1 GLU A 117 -30.367 -6.719 -4.012 1.00 10.04 O +ATOM 1081 OE2 GLU A 117 -31.930 -6.034 -2.659 1.00 12.47 O +ATOM 1082 N PHE A 118 -30.577 -4.911 -9.045 1.00 4.99 N +ATOM 1083 CA PHE A 118 -29.837 -5.420 -10.191 1.00 5.21 C +ATOM 1084 C PHE A 118 -29.223 -6.780 -9.876 1.00 5.84 C +ATOM 1085 O PHE A 118 -28.737 -6.989 -8.723 1.00 6.42 O +ATOM 1086 CB PHE A 118 -28.716 -4.459 -10.601 1.00 6.29 C +ATOM 1087 CG PHE A 118 -29.196 -3.101 -11.010 1.00 5.55 C +ATOM 1088 CD1 PHE A 118 -28.847 -1.958 -10.311 1.00 6.67 C +ATOM 1089 CD2 PHE A 118 -29.955 -2.960 -12.200 1.00 6.70 C +ATOM 1090 CE1 PHE A 118 -29.172 -0.721 -10.723 1.00 7.85 C +ATOM 1091 CE2 PHE A 118 -30.325 -1.714 -12.607 1.00 7.88 C +ATOM 1092 CZ PHE A 118 -29.939 -0.565 -11.903 1.00 7.75 C +ATOM 1093 N ILE A 119 -29.201 -7.671 -10.845 1.00 5.45 N +ATOM 1094 CA ILE A 119 -28.592 -9.004 -10.710 1.00 5.25 C +ATOM 1095 C ILE A 119 -27.524 -9.088 -11.770 1.00 4.91 C +ATOM 1096 O ILE A 119 -27.833 -8.941 -12.987 1.00 5.56 O +ATOM 1097 CB ILE A 119 -29.652 -10.086 -10.908 1.00 7.26 C +ATOM 1098 CG1 ILE A 119 -30.811 -9.944 -9.964 1.00 8.69 C +ATOM 1099 CG2 ILE A 119 -28.975 -11.442 -10.833 1.00 9.21 C +ATOM 1100 CD1 ILE A 119 -30.444 -9.982 -8.504 1.00 10.53 C +ATOM 1101 N ATYR A 120 -26.305 -9.337 -11.359 0.85 4.68 N +ATOM 1102 N BTYR A 120 -26.284 -9.296 -11.381 0.15 5.84 N +ATOM 1103 CA ATYR A 120 -25.160 -9.432 -12.243 0.85 4.92 C +ATOM 1104 CA BTYR A 120 -25.169 -9.320 -12.335 0.15 5.43 C +ATOM 1105 C ATYR A 120 -24.612 -10.884 -12.207 0.85 5.23 C +ATOM 1106 C BTYR A 120 -24.544 -10.653 -12.295 0.15 5.54 C +ATOM 1107 O ATYR A 120 -24.421 -11.494 -11.155 0.85 4.72 O +ATOM 1108 O BTYR A 120 -24.103 -10.917 -11.195 0.15 2.78 O +ATOM 1109 CB TYR A 120 -24.052 -8.481 -11.785 1.00 5.83 C +ATOM 1110 CG TYR A 120 -24.416 -7.020 -11.750 1.00 5.38 C +ATOM 1111 CD1 TYR A 120 -25.363 -6.437 -12.586 1.00 5.95 C +ATOM 1112 CD2 TYR A 120 -23.763 -6.191 -10.826 1.00 6.85 C +ATOM 1113 CE1 TYR A 120 -25.569 -5.092 -12.583 1.00 6.75 C +ATOM 1114 CE2 TYR A 120 -23.978 -4.834 -10.798 1.00 6.75 C +ATOM 1115 CZ TYR A 120 -24.899 -4.268 -11.702 1.00 6.90 C +ATOM 1116 OH TYR A 120 -25.103 -2.928 -11.711 1.00 7.36 O +ATOM 1117 N LYS A 121 -24.389 -11.412 -13.421 1.00 5.18 N +ATOM 1118 CA ALYS A 121 -23.811 -12.724 -13.571 0.52 5.73 C +ATOM 1119 CA BLYS A 121 -23.749 -12.741 -13.487 0.48 5.39 C +ATOM 1120 C LYS A 121 -22.559 -12.565 -14.423 1.00 4.64 C +ATOM 1121 O LYS A 121 -22.696 -12.171 -15.601 1.00 5.58 O +ATOM 1122 CB ALYS A 121 -24.855 -13.615 -14.271 0.52 6.31 C +ATOM 1123 CB BLYS A 121 -24.710 -13.791 -14.086 0.48 6.79 C +ATOM 1124 CG ALYS A 121 -26.023 -13.887 -13.344 0.52 9.42 C +ATOM 1125 CG BLYS A 121 -24.193 -15.161 -14.140 0.48 11.03 C +ATOM 1126 CD ALYS A 121 -27.136 -14.643 -14.059 0.52 14.75 C +ATOM 1127 CD BLYS A 121 -24.483 -15.785 -12.844 0.48 17.37 C +ATOM 1128 CE ALYS A 121 -28.552 -13.827 -14.256 0.52 14.23 C +ATOM 1129 CE BLYS A 121 -24.575 -17.295 -12.927 0.48 17.76 C +ATOM 1130 NZ ALYS A 121 -29.705 -13.508 -13.419 0.52 20.92 N +ATOM 1131 NZ BLYS A 121 -24.859 -17.803 -11.561 0.48 19.20 N +ATOM 1132 N VAL A 122 -21.382 -12.829 -13.896 1.00 5.03 N +ATOM 1133 CA VAL A 122 -20.128 -12.581 -14.564 1.00 4.85 C +ATOM 1134 C VAL A 122 -19.405 -13.909 -14.804 1.00 4.56 C +ATOM 1135 O VAL A 122 -19.319 -14.745 -13.917 1.00 5.24 O +ATOM 1136 CB VAL A 122 -19.208 -11.637 -13.711 1.00 5.11 C +ATOM 1137 CG1 VAL A 122 -18.084 -11.116 -14.589 1.00 6.83 C +ATOM 1138 CG2 VAL A 122 -19.995 -10.531 -13.033 1.00 6.88 C +ATOM 1139 N LYS A 123 -18.835 -14.072 -16.049 1.00 4.60 N +ATOM 1140 CA LYS A 123 -17.980 -15.209 -16.337 1.00 4.91 C +ATOM 1141 C LYS A 123 -16.665 -14.676 -16.824 1.00 5.06 C +ATOM 1142 O LYS A 123 -16.638 -13.800 -17.672 1.00 6.03 O +ATOM 1143 CB LYS A 123 -18.636 -16.096 -17.450 1.00 6.83 C +ATOM 1144 CG LYS A 123 -20.007 -16.611 -17.043 1.00 10.14 C +ATOM 1145 CD LYS A 123 -20.564 -17.707 -17.757 1.00 17.48 C +ATOM 1146 CE LYS A 123 -21.168 -17.277 -19.022 1.00 24.62 C +ATOM 1147 NZ LYS A 123 -21.984 -18.384 -19.684 1.00 23.91 N +ATOM 1148 N LEU A 124 -15.557 -15.212 -16.306 1.00 5.18 N +ATOM 1149 CA LEU A 124 -14.247 -14.674 -16.595 1.00 4.82 C +ATOM 1150 C LEU A 124 -13.261 -15.783 -16.936 1.00 4.77 C +ATOM 1151 O LEU A 124 -13.211 -16.801 -16.298 1.00 6.00 O +ATOM 1152 CB LEU A 124 -13.759 -13.873 -15.355 1.00 5.92 C +ATOM 1153 CG LEU A 124 -12.384 -13.206 -15.509 1.00 5.44 C +ATOM 1154 CD1 LEU A 124 -12.407 -11.850 -14.782 1.00 7.32 C +ATOM 1155 CD2 LEU A 124 -11.261 -14.151 -14.974 1.00 6.72 C +ATOM 1156 N ARG A 125 -12.411 -15.502 -17.945 1.00 4.61 N +ATOM 1157 CA AARG A 125 -11.362 -16.447 -18.288 0.57 5.38 C +ATOM 1158 CA BARG A 125 -11.389 -16.394 -18.396 0.43 5.73 C +ATOM 1159 C ARG A 125 -10.081 -15.606 -18.480 1.00 4.82 C +ATOM 1160 O ARG A 125 -9.940 -14.813 -19.414 1.00 5.52 O +ATOM 1161 CB AARG A 125 -11.688 -17.323 -19.538 0.57 4.58 C +ATOM 1162 CB BARG A 125 -11.737 -16.859 -19.811 0.43 3.73 C +ATOM 1163 CG AARG A 125 -10.617 -18.288 -19.957 0.57 5.47 C +ATOM 1164 CG BARG A 125 -10.746 -17.877 -20.346 0.43 7.10 C +ATOM 1165 CD AARG A 125 -11.219 -19.014 -21.308 0.57 9.26 C +ATOM 1166 CD BARG A 125 -10.514 -17.956 -21.952 0.43 13.13 C +ATOM 1167 NE AARG A 125 -11.514 -18.229 -22.458 0.57 10.99 N +ATOM 1168 NE BARG A 125 -11.478 -17.651 -23.013 0.43 17.70 N +ATOM 1169 CZ AARG A 125 -12.327 -18.605 -23.480 0.57 10.55 C +ATOM 1170 CZ BARG A 125 -11.318 -16.662 -23.888 0.43 14.76 C +ATOM 1171 NH1AARG A 125 -12.478 -17.807 -24.506 0.57 14.67 N +ATOM 1172 NH1BARG A 125 -12.220 -16.472 -24.841 0.43 22.31 N +ATOM 1173 NH2AARG A 125 -12.969 -19.782 -23.454 0.57 13.92 N +ATOM 1174 NH2BARG A 125 -10.301 -15.805 -23.762 0.43 8.27 N +ATOM 1175 N GLY A 126 -9.140 -15.814 -17.581 1.00 5.36 N +ATOM 1176 CA GLY A 126 -7.841 -15.176 -17.623 1.00 5.16 C +ATOM 1177 C GLY A 126 -6.774 -16.210 -17.946 1.00 4.73 C +ATOM 1178 O GLY A 126 -6.754 -17.279 -17.393 1.00 5.29 O +ATOM 1179 N THR A 127 -5.929 -15.880 -18.942 1.00 4.79 N +ATOM 1180 CA THR A 127 -4.958 -16.853 -19.428 1.00 5.19 C +ATOM 1181 C THR A 127 -3.644 -16.160 -19.750 1.00 5.11 C +ATOM 1182 O THR A 127 -3.548 -14.995 -19.973 1.00 5.50 O +ATOM 1183 CB THR A 127 -5.494 -17.564 -20.717 1.00 5.62 C +ATOM 1184 OG1 THR A 127 -5.785 -16.576 -21.678 1.00 5.84 O +ATOM 1185 CG2 THR A 127 -6.689 -18.427 -20.384 1.00 6.67 C +ATOM 1186 N AASN A 128 -2.613 -17.043 -19.743 0.40 6.19 N +ATOM 1187 N BASN A 128 -2.610 -17.015 -19.819 0.60 5.34 N +ATOM 1188 CA AASN A 128 -1.262 -16.721 -20.186 0.40 5.83 C +ATOM 1189 CA BASN A 128 -1.319 -16.608 -20.342 0.60 5.50 C +ATOM 1190 C AASN A 128 -0.615 -15.501 -19.474 0.40 6.45 C +ATOM 1191 C BASN A 128 -0.595 -15.649 -19.471 0.60 5.54 C +ATOM 1192 O AASN A 128 0.180 -14.608 -20.044 0.40 5.07 O +ATOM 1193 O BASN A 128 0.321 -15.057 -19.956 0.60 5.64 O +ATOM 1194 CB AASN A 128 -1.215 -16.559 -21.736 0.40 4.91 C +ATOM 1195 CB BASN A 128 -1.394 -16.005 -21.827 0.60 4.24 C +ATOM 1196 CG AASN A 128 0.136 -17.001 -22.312 0.40 9.09 C +ATOM 1197 CG BASN A 128 -0.096 -16.107 -22.558 0.60 4.42 C +ATOM 1198 OD1AASN A 128 0.649 -18.036 -21.908 0.40 12.52 O +ATOM 1199 OD1BASN A 128 0.612 -17.129 -22.506 0.60 5.86 O +ATOM 1200 ND2AASN A 128 0.723 -16.241 -23.214 0.40 11.21 N +ATOM 1201 ND2BASN A 128 0.194 -15.082 -23.292 0.60 4.94 N +ATOM 1202 N PHE A 129 -0.922 -15.520 -18.178 1.00 5.95 N +ATOM 1203 CA PHE A 129 -0.147 -14.631 -17.308 1.00 6.20 C +ATOM 1204 C PHE A 129 1.174 -15.302 -16.990 1.00 6.98 C +ATOM 1205 O PHE A 129 1.188 -16.436 -16.499 1.00 7.57 O +ATOM 1206 CB PHE A 129 -0.946 -14.326 -16.044 1.00 5.66 C +ATOM 1207 CG PHE A 129 -2.097 -13.398 -16.315 1.00 5.86 C +ATOM 1208 CD1 PHE A 129 -3.398 -13.864 -16.418 1.00 6.46 C +ATOM 1209 CD2 PHE A 129 -1.882 -12.068 -16.464 1.00 6.37 C +ATOM 1210 CE1 PHE A 129 -4.417 -12.945 -16.695 1.00 7.39 C +ATOM 1211 CE2 PHE A 129 -2.900 -11.178 -16.739 1.00 5.99 C +ATOM 1212 CZ PHE A 129 -4.179 -11.642 -16.857 1.00 6.13 C +ATOM 1213 N PRO A 130 2.295 -14.587 -17.127 1.00 6.84 N +ATOM 1214 CA PRO A 130 3.578 -15.222 -16.744 1.00 7.84 C +ATOM 1215 C PRO A 130 3.567 -15.588 -15.250 1.00 7.19 C +ATOM 1216 O PRO A 130 3.103 -14.823 -14.421 1.00 7.26 O +ATOM 1217 CB PRO A 130 4.594 -14.089 -17.045 1.00 8.96 C +ATOM 1218 CG PRO A 130 3.947 -13.248 -18.159 1.00 9.88 C +ATOM 1219 CD PRO A 130 2.483 -13.284 -17.730 1.00 7.56 C +ATOM 1220 N SER A 131 4.162 -16.722 -14.938 1.00 8.81 N +ATOM 1221 CA SER A 131 4.195 -17.142 -13.563 1.00 10.80 C +ATOM 1222 C SER A 131 4.883 -16.192 -12.609 1.00 9.89 C +ATOM 1223 O SER A 131 4.552 -16.174 -11.434 1.00 11.43 O +ATOM 1224 CB SER A 131 4.776 -18.556 -13.418 1.00 14.65 C +ATOM 1225 OG SER A 131 6.086 -18.608 -13.890 1.00 19.79 O +ATOM 1226 N ASP A 132 5.875 -15.493 -13.140 1.00 9.28 N +ATOM 1227 CA ASP A 132 6.667 -14.554 -12.343 1.00 10.71 C +ATOM 1228 C ASP A 132 6.225 -13.104 -12.597 1.00 10.46 C +ATOM 1229 O ASP A 132 6.941 -12.128 -12.169 1.00 11.82 O +ATOM 1230 CB ASP A 132 8.148 -14.671 -12.705 1.00 13.72 C +ATOM 1231 CG ASP A 132 8.485 -14.429 -14.223 1.00 16.56 C +ATOM 1232 OD1 ASP A 132 7.544 -14.294 -15.092 1.00 16.72 O +ATOM 1233 OD2 ASP A 132 9.738 -14.361 -14.499 1.00 23.89 O +ATOM 1234 N GLY A 133 5.089 -12.894 -13.255 1.00 7.87 N +ATOM 1235 CA GLY A 133 4.610 -11.566 -13.511 1.00 8.08 C +ATOM 1236 C GLY A 133 3.807 -10.971 -12.370 1.00 6.41 C +ATOM 1237 O GLY A 133 3.575 -11.648 -11.354 1.00 7.42 O +ATOM 1238 N PRO A 134 3.376 -9.742 -12.540 1.00 6.50 N +ATOM 1239 CA PRO A 134 2.776 -9.042 -11.419 1.00 6.85 C +ATOM 1240 C PRO A 134 1.406 -9.525 -10.997 1.00 5.79 C +ATOM 1241 O PRO A 134 0.983 -9.342 -9.858 1.00 6.30 O +ATOM 1242 CB PRO A 134 2.732 -7.595 -11.884 1.00 8.27 C +ATOM 1243 CG PRO A 134 2.771 -7.638 -13.351 1.00 7.66 C +ATOM 1244 CD PRO A 134 3.658 -8.849 -13.678 1.00 7.10 C +ATOM 1245 N VAL A 135 0.676 -10.164 -11.939 1.00 5.80 N +ATOM 1246 CA VAL A 135 -0.630 -10.720 -11.617 1.00 5.43 C +ATOM 1247 C VAL A 135 -0.466 -11.975 -10.759 1.00 5.58 C +ATOM 1248 O VAL A 135 -1.043 -12.063 -9.675 1.00 5.97 O +ATOM 1249 CB VAL A 135 -1.449 -10.936 -12.886 1.00 5.77 C +ATOM 1250 CG1 VAL A 135 -2.723 -11.769 -12.627 1.00 6.06 C +ATOM 1251 CG2 VAL A 135 -1.753 -9.592 -13.522 1.00 6.19 C +ATOM 1252 N MET A 136 0.309 -12.949 -11.255 1.00 6.23 N +ATOM 1253 CA MET A 136 0.434 -14.179 -10.487 1.00 7.05 C +ATOM 1254 C MET A 136 1.253 -14.037 -9.221 1.00 7.20 C +ATOM 1255 O MET A 136 1.114 -14.854 -8.325 1.00 9.47 O +ATOM 1256 CB MET A 136 1.017 -15.333 -11.341 1.00 7.11 C +ATOM 1257 CG MET A 136 0.157 -15.638 -12.634 1.00 7.50 C +ATOM 1258 SD MET A 136 -1.608 -15.840 -12.359 1.00 8.69 S +ATOM 1259 CE MET A 136 -1.683 -17.297 -11.446 1.00 12.60 C +ATOM 1260 N GLN A 137 2.093 -13.013 -9.152 1.00 6.71 N +ATOM 1261 CA GLN A 137 2.881 -12.738 -7.947 1.00 7.15 C +ATOM 1262 C GLN A 137 2.247 -11.695 -7.028 1.00 6.95 C +ATOM 1263 O GLN A 137 2.837 -11.362 -5.985 1.00 8.13 O +ATOM 1264 CB GLN A 137 4.342 -12.329 -8.345 1.00 9.26 C +ATOM 1265 CG GLN A 137 5.066 -13.489 -8.996 1.00 10.80 C +ATOM 1266 CD GLN A 137 5.317 -14.645 -8.106 1.00 17.98 C +ATOM 1267 OE1 GLN A 137 5.602 -14.453 -6.964 1.00 22.00 O +ATOM 1268 NE2 GLN A 137 5.195 -15.887 -8.635 1.00 21.06 N +ATOM 1269 N LYS A 138 1.065 -11.201 -7.380 1.00 6.53 N +ATOM 1270 CA LYS A 138 0.352 -10.284 -6.524 1.00 6.67 C +ATOM 1271 C LYS A 138 1.169 -9.017 -6.186 1.00 7.02 C +ATOM 1272 O LYS A 138 1.321 -8.643 -5.014 1.00 7.74 O +ATOM 1273 CB LYS A 138 -0.194 -10.934 -5.256 1.00 7.48 C +ATOM 1274 CG LYS A 138 -1.317 -11.948 -5.578 1.00 8.59 C +ATOM 1275 CD LYS A 138 -1.715 -12.812 -4.417 1.00 11.08 C +ATOM 1276 CE LYS A 138 -2.047 -12.018 -3.172 1.00 13.53 C +ATOM 1277 NZ LYS A 138 -2.381 -12.959 -2.053 1.00 14.65 N +ATOM 1278 N LYS A 139 1.661 -8.366 -7.233 1.00 6.70 N +ATOM 1279 CA LYS A 139 2.539 -7.213 -7.090 1.00 7.19 C +ATOM 1280 C LYS A 139 1.874 -5.917 -7.516 1.00 6.50 C +ATOM 1281 O LYS A 139 2.584 -4.952 -7.860 1.00 8.97 O +ATOM 1282 CB LYS A 139 3.808 -7.392 -7.984 1.00 9.93 C +ATOM 1283 CG LYS A 139 4.582 -8.613 -7.594 1.00 15.74 C +ATOM 1284 CD LYS A 139 5.815 -8.965 -8.105 1.00 23.74 C +ATOM 1285 CE LYS A 139 6.238 -8.720 -9.447 1.00 25.34 C +ATOM 1286 NZ LYS A 139 7.797 -8.852 -9.414 1.00 24.64 N +ATOM 1287 N THR A 140 0.546 -5.873 -7.524 1.00 6.65 N +ATOM 1288 CA THR A 140 -0.161 -4.700 -7.994 1.00 6.89 C +ATOM 1289 C THR A 140 -0.799 -3.952 -6.822 1.00 6.69 C +ATOM 1290 O THR A 140 -0.976 -4.527 -5.719 1.00 7.84 O +ATOM 1291 CB THR A 140 -1.245 -5.104 -9.041 1.00 7.30 C +ATOM 1292 OG1 THR A 140 -2.294 -5.867 -8.425 1.00 7.42 O +ATOM 1293 CG2 THR A 140 -0.626 -5.910 -10.158 1.00 8.56 C +ATOM 1294 N MET A 141 -1.148 -2.704 -7.066 1.00 6.52 N +ATOM 1295 CA AMET A 141 -1.551 -1.744 -6.049 0.49 8.11 C +ATOM 1296 CA BMET A 141 -1.676 -1.876 -5.953 0.51 6.83 C +ATOM 1297 C MET A 141 -2.692 -0.905 -6.504 1.00 6.70 C +ATOM 1298 O MET A 141 -2.734 0.281 -6.162 1.00 9.06 O +ATOM 1299 CB AMET A 141 -0.319 -0.876 -5.648 0.49 7.98 C +ATOM 1300 CB BMET A 141 -0.612 -1.207 -5.110 0.51 8.65 C +ATOM 1301 CG AMET A 141 0.903 -1.625 -5.169 0.49 12.54 C +ATOM 1302 CG BMET A 141 0.349 -0.298 -5.815 0.51 10.59 C +ATOM 1303 SD AMET A 141 0.724 -2.322 -3.562 0.49 16.76 S +ATOM 1304 SD BMET A 141 1.533 0.332 -4.513 0.51 12.12 S +ATOM 1305 CE AMET A 141 0.940 -0.809 -2.596 0.49 17.41 C +ATOM 1306 CE BMET A 141 1.778 -1.100 -3.745 0.51 7.65 C +ATOM 1307 N GLY A 142 -3.641 -1.441 -7.245 1.00 6.21 N +ATOM 1308 CA GLY A 142 -4.857 -0.691 -7.642 1.00 6.71 C +ATOM 1309 C GLY A 142 -4.663 0.091 -8.935 1.00 5.61 C +ATOM 1310 O GLY A 142 -3.549 0.337 -9.451 1.00 6.48 O +ATOM 1311 N TRP A 143 -5.822 0.405 -9.525 1.00 5.69 N +ATOM 1312 CA TRP A 143 -5.889 1.097 -10.824 1.00 5.99 C +ATOM 1313 C TRP A 143 -5.771 2.577 -10.711 1.00 6.44 C +ATOM 1314 O TRP A 143 -6.326 3.217 -9.805 1.00 8.10 O +ATOM 1315 CB TRP A 143 -7.226 0.765 -11.475 1.00 6.29 C +ATOM 1316 CG TRP A 143 -7.406 -0.702 -11.790 1.00 5.70 C +ATOM 1317 CD1 TRP A 143 -8.076 -1.619 -11.026 1.00 6.32 C +ATOM 1318 CD2 TRP A 143 -6.887 -1.425 -12.914 1.00 6.13 C +ATOM 1319 NE1 TRP A 143 -8.023 -2.840 -11.628 1.00 6.39 N +ATOM 1320 CE2 TRP A 143 -7.275 -2.754 -12.771 1.00 6.21 C +ATOM 1321 CE3 TRP A 143 -6.099 -1.043 -14.038 1.00 6.65 C +ATOM 1322 CZ2 TRP A 143 -6.934 -3.751 -13.736 1.00 6.89 C +ATOM 1323 CZ3 TRP A 143 -5.765 -2.012 -14.969 1.00 6.93 C +ATOM 1324 CH2 TRP A 143 -6.209 -3.313 -14.826 1.00 7.38 C +ATOM 1325 N GLU A 144 -5.092 3.197 -11.727 1.00 5.93 N +ATOM 1326 CA GLU A 144 -5.256 4.613 -11.923 1.00 6.39 C +ATOM 1327 C GLU A 144 -6.660 4.950 -12.369 1.00 5.87 C +ATOM 1328 O GLU A 144 -7.319 4.134 -12.998 1.00 6.75 O +ATOM 1329 CB GLU A 144 -4.229 5.165 -12.936 1.00 6.96 C +ATOM 1330 CG GLU A 144 -2.798 4.925 -12.547 1.00 7.68 C +ATOM 1331 CD GLU A 144 -2.269 5.851 -11.426 1.00 8.93 C +ATOM 1332 OE1 GLU A 144 -3.005 6.688 -10.887 1.00 12.79 O +ATOM 1333 OE2 GLU A 144 -1.082 5.713 -11.111 1.00 10.18 O +ATOM 1334 N ALA A 145 -7.095 6.175 -12.172 1.00 6.38 N +ATOM 1335 CA ALA A 145 -8.318 6.685 -12.792 1.00 6.52 C +ATOM 1336 C ALA A 145 -8.168 6.583 -14.297 1.00 6.79 C +ATOM 1337 O ALA A 145 -7.065 6.713 -14.832 1.00 8.90 O +ATOM 1338 CB ALA A 145 -8.527 8.083 -12.383 1.00 9.21 C +ATOM 1339 N CYS A 146 -9.294 6.326 -14.972 1.00 7.17 N +ATOM 1340 CA ACYS A 146 -9.175 6.252 -16.436 0.45 8.37 C +ATOM 1341 CA BCYS A 146 -9.326 5.929 -16.423 0.55 8.87 C +ATOM 1342 C CYS A 146 -10.446 6.748 -17.091 1.00 7.39 C +ATOM 1343 O CYS A 146 -11.441 7.001 -16.474 1.00 8.81 O +ATOM 1344 CB ACYS A 146 -8.908 4.781 -16.780 0.45 10.43 C +ATOM 1345 CB BCYS A 146 -9.500 4.376 -16.652 0.55 11.25 C +ATOM 1346 SG ACYS A 146 -10.327 3.638 -16.070 0.45 18.25 S +ATOM 1347 SG BCYS A 146 -9.255 3.938 -18.212 0.55 20.77 S +ATOM 1348 N ASER A 147 -10.281 7.223 -18.332 0.52 5.95 N +ATOM 1349 N CSER A 147 -10.326 6.696 -18.400 0.48 6.64 N +ATOM 1350 CA ASER A 147 -11.366 7.711 -19.195 0.52 6.29 C +ATOM 1351 CA CSER A 147 -11.336 7.299 -19.226 0.48 7.34 C +ATOM 1352 C ASER A 147 -11.720 6.710 -20.370 0.52 7.02 C +ATOM 1353 C CSER A 147 -11.624 6.291 -20.226 0.48 6.82 C +ATOM 1354 O ASER A 147 -10.870 6.481 -21.264 0.52 7.85 O +ATOM 1355 O CSER A 147 -10.726 5.812 -20.928 0.48 8.15 O +ATOM 1356 CB ASER A 147 -10.918 9.056 -19.652 0.52 8.91 C +ATOM 1357 CB CSER A 147 -10.865 8.581 -19.891 0.48 9.24 C +ATOM 1358 OG ASER A 147 -11.837 9.566 -20.479 0.52 13.36 O +ATOM 1359 OG CSER A 147 -10.820 9.698 -18.940 0.48 13.07 O +ATOM 1360 N GLU A 148 -12.909 6.045 -20.350 1.00 6.87 N +ATOM 1361 CA GLU A 148 -13.314 5.094 -21.364 1.00 6.76 C +ATOM 1362 C GLU A 148 -13.951 5.881 -22.491 1.00 5.99 C +ATOM 1363 O GLU A 148 -14.916 6.633 -22.264 1.00 6.76 O +ATOM 1364 CB GLU A 148 -14.276 4.078 -20.754 1.00 8.27 C +ATOM 1365 CG GLU A 148 -14.561 2.903 -21.634 1.00 7.08 C +ATOM 1366 CD GLU A 148 -15.530 1.859 -21.046 1.00 7.93 C +ATOM 1367 OE1 GLU A 148 -16.150 2.170 -19.963 1.00 12.68 O +ATOM 1368 OE2 GLU A 148 -15.779 0.779 -21.657 1.00 8.80 O +ATOM 1369 N ARG A 149 -13.474 5.681 -23.705 1.00 5.61 N +ATOM 1370 CA ARG A 149 -14.041 6.349 -24.886 1.00 5.84 C +ATOM 1371 C ARG A 149 -15.154 5.498 -25.391 1.00 5.54 C +ATOM 1372 O ARG A 149 -14.964 4.369 -25.864 1.00 6.81 O +ATOM 1373 CB ARG A 149 -12.946 6.536 -25.973 1.00 7.00 C +ATOM 1374 CG ARG A 149 -11.811 7.460 -25.407 1.00 13.67 C +ATOM 1375 CD ARG A 149 -10.720 7.638 -26.392 1.00 19.14 C +ATOM 1376 NE ARG A 149 -10.199 6.310 -26.908 1.00 30.11 N +ATOM 1377 CZ ARG A 149 -9.337 5.446 -26.306 1.00 32.05 C +ATOM 1378 NH1 ARG A 149 -8.963 4.326 -26.937 1.00 31.37 N +ATOM 1379 NH2 ARG A 149 -8.789 5.709 -25.108 1.00 35.47 N +ATOM 1380 N MET A 150 -16.371 6.054 -25.313 1.00 5.20 N +ATOM 1381 CA MET A 150 -17.591 5.338 -25.654 1.00 5.76 C +ATOM 1382 C MET A 150 -18.050 5.757 -27.047 1.00 6.08 C +ATOM 1383 O MET A 150 -17.931 6.941 -27.435 1.00 6.60 O +ATOM 1384 CB MET A 150 -18.731 5.782 -24.713 1.00 6.36 C +ATOM 1385 CG MET A 150 -18.350 5.667 -23.201 1.00 6.88 C +ATOM 1386 SD MET A 150 -17.728 4.069 -22.658 1.00 7.34 S +ATOM 1387 CE MET A 150 -19.114 2.991 -23.045 1.00 9.05 C +ATOM 1388 N TYR A 151 -18.590 4.807 -27.801 1.00 5.52 N +ATOM 1389 CA ATYR A 151 -19.166 5.203 -29.111 0.85 6.51 C +ATOM 1390 CA BTYR A 151 -19.199 5.191 -29.069 0.15 6.36 C +ATOM 1391 C TYR A 151 -20.144 4.101 -29.555 1.00 5.82 C +ATOM 1392 O TYR A 151 -19.972 2.925 -29.248 1.00 6.21 O +ATOM 1393 CB ATYR A 151 -18.057 5.338 -30.201 0.85 7.33 C +ATOM 1394 CB BTYR A 151 -18.120 5.516 -30.127 0.15 7.38 C +ATOM 1395 CG ATYR A 151 -17.200 4.141 -30.370 0.85 8.07 C +ATOM 1396 CG BTYR A 151 -17.474 4.291 -30.747 0.15 6.04 C +ATOM 1397 CD1ATYR A 151 -16.153 3.887 -29.477 0.85 10.48 C +ATOM 1398 CD1BTYR A 151 -17.912 3.793 -31.958 0.15 6.24 C +ATOM 1399 CD2ATYR A 151 -17.440 3.257 -31.429 0.85 7.90 C +ATOM 1400 CD2BTYR A 151 -16.481 3.602 -30.086 0.15 6.36 C +ATOM 1401 CE1ATYR A 151 -15.371 2.777 -29.661 0.85 13.09 C +ATOM 1402 CE1BTYR A 151 -17.313 2.672 -32.550 0.15 7.26 C +ATOM 1403 CE2ATYR A 151 -16.678 2.177 -31.581 0.85 9.78 C +ATOM 1404 CE2BTYR A 151 -15.863 2.492 -30.629 0.15 7.46 C +ATOM 1405 CZ ATYR A 151 -15.627 1.909 -30.718 0.85 12.10 C +ATOM 1406 CZ BTYR A 151 -16.303 2.009 -31.856 0.15 8.71 C +ATOM 1407 OH ATYR A 151 -14.778 0.830 -30.851 0.85 14.31 O +ATOM 1408 OH BTYR A 151 -15.747 0.887 -32.403 0.15 10.15 O +ATOM 1409 N PRO A 152 -21.173 4.492 -30.313 1.00 5.63 N +ATOM 1410 CA PRO A 152 -22.112 3.547 -30.844 1.00 6.32 C +ATOM 1411 C PRO A 152 -21.548 2.827 -32.086 1.00 7.39 C +ATOM 1412 O PRO A 152 -20.868 3.466 -32.921 1.00 8.62 O +ATOM 1413 CB PRO A 152 -23.313 4.428 -31.223 1.00 7.20 C +ATOM 1414 CG PRO A 152 -22.645 5.752 -31.671 1.00 7.18 C +ATOM 1415 CD PRO A 152 -21.524 5.869 -30.659 1.00 7.71 C +ATOM 1416 N GLU A 153 -21.856 1.554 -32.234 1.00 7.52 N +ATOM 1417 CA GLU A 153 -21.480 0.798 -33.413 1.00 8.09 C +ATOM 1418 C GLU A 153 -22.362 -0.383 -33.569 1.00 9.88 C +ATOM 1419 O GLU A 153 -22.482 -1.188 -32.644 1.00 9.83 O +ATOM 1420 CB GLU A 153 -20.024 0.417 -33.339 1.00 9.68 C +ATOM 1421 CG GLU A 153 -19.560 -0.408 -34.569 1.00 9.75 C +ATOM 1422 CD GLU A 153 -18.048 -0.677 -34.529 1.00 12.74 C +ATOM 1423 OE1 GLU A 153 -17.544 -1.163 -33.503 1.00 18.53 O +ATOM 1424 OE2 GLU A 153 -17.340 -0.420 -35.517 1.00 20.16 O +ATOM 1425 N ASP A 154 -22.903 -0.543 -34.779 1.00 11.72 N +ATOM 1426 CA ASP A 154 -23.708 -1.671 -35.151 1.00 12.77 C +ATOM 1427 C ASP A 154 -24.718 -2.060 -34.095 1.00 10.23 C +ATOM 1428 O ASP A 154 -24.858 -3.254 -33.743 1.00 12.23 O +ATOM 1429 CB ASP A 154 -22.826 -2.822 -35.438 1.00 16.60 C +ATOM 1430 CG ASP A 154 -23.536 -3.831 -36.455 1.00 21.64 C +ATOM 1431 OD1 ASP A 154 -24.554 -3.485 -37.148 1.00 28.29 O +ATOM 1432 OD2 ASP A 154 -23.042 -4.962 -36.529 1.00 29.14 O +ATOM 1433 N GLY A 155 -25.438 -1.112 -33.598 1.00 11.55 N +ATOM 1434 CA GLY A 155 -26.517 -1.415 -32.727 1.00 11.48 C +ATOM 1435 C GLY A 155 -26.129 -1.643 -31.271 1.00 9.37 C +ATOM 1436 O GLY A 155 -26.984 -2.053 -30.493 1.00 12.23 O +ATOM 1437 N ALA A 156 -24.889 -1.403 -30.918 1.00 8.10 N +ATOM 1438 CA ALA A 156 -24.412 -1.609 -29.539 1.00 7.65 C +ATOM 1439 C ALA A 156 -23.611 -0.382 -29.123 1.00 6.58 C +ATOM 1440 O ALA A 156 -23.221 0.455 -29.941 1.00 7.13 O +ATOM 1441 CB ALA A 156 -23.602 -2.866 -29.413 1.00 10.69 C +ATOM 1442 N LEU A 157 -23.275 -0.330 -27.823 1.00 6.23 N +ATOM 1443 CA LEU A 157 -22.411 0.692 -27.269 1.00 5.93 C +ATOM 1444 C LEU A 157 -21.040 0.056 -27.019 1.00 5.84 C +ATOM 1445 O LEU A 157 -20.949 -0.967 -26.365 1.00 7.04 O +ATOM 1446 CB LEU A 157 -22.997 1.225 -25.989 1.00 6.63 C +ATOM 1447 CG LEU A 157 -22.224 2.346 -25.296 1.00 7.03 C +ATOM 1448 CD1 LEU A 157 -22.065 3.529 -26.114 1.00 9.66 C +ATOM 1449 CD2 LEU A 157 -22.901 2.632 -23.950 1.00 10.51 C +ATOM 1450 N ALYS A 158 -20.000 0.644 -27.626 0.47 6.42 N +ATOM 1451 N BLYS A 158 -20.009 0.697 -27.466 0.53 6.13 N +ATOM 1452 CA ALYS A 158 -18.608 0.261 -27.502 0.47 5.18 C +ATOM 1453 CA BLYS A 158 -18.672 0.124 -27.259 0.53 5.73 C +ATOM 1454 C ALYS A 158 -17.897 1.152 -26.440 0.47 5.65 C +ATOM 1455 C BLYS A 158 -17.855 1.139 -26.495 0.53 5.60 C +ATOM 1456 O ALYS A 158 -18.221 2.318 -26.296 0.47 5.56 O +ATOM 1457 O BLYS A 158 -18.049 2.346 -26.585 0.53 5.43 O +ATOM 1458 CB ALYS A 158 -17.848 0.380 -28.835 0.47 4.32 C +ATOM 1459 CB BLYS A 158 -18.025 -0.272 -28.598 0.53 6.24 C +ATOM 1460 CG ALYS A 158 -18.435 -0.506 -29.959 0.47 6.62 C +ATOM 1461 CG BLYS A 158 -18.947 -1.261 -29.283 0.53 9.52 C +ATOM 1462 CD ALYS A 158 -18.873 -1.957 -29.577 0.47 7.99 C +ATOM 1463 CD BLYS A 158 -18.221 -1.957 -30.339 0.53 10.93 C +ATOM 1464 CE ALYS A 158 -19.634 -2.614 -30.791 0.47 9.72 C +ATOM 1465 CE BLYS A 158 -19.020 -3.097 -30.988 0.53 13.03 C +ATOM 1466 NZ ALYS A 158 -18.816 -2.871 -31.926 0.47 15.56 N +ATOM 1467 NZ BLYS A 158 -18.213 -3.519 -32.167 0.53 16.50 N +ATOM 1468 N GLY A 159 -16.889 0.588 -25.747 1.00 5.45 N +ATOM 1469 CA GLY A 159 -15.958 1.388 -24.984 1.00 6.04 C +ATOM 1470 C GLY A 159 -14.539 0.860 -25.183 1.00 5.51 C +ATOM 1471 O GLY A 159 -14.301 -0.304 -25.198 1.00 5.84 O +ATOM 1472 N GLU A 160 -13.594 1.819 -25.300 1.00 5.58 N +ATOM 1473 CA GLU A 160 -12.185 1.473 -25.398 1.00 5.85 C +ATOM 1474 C GLU A 160 -11.414 2.318 -24.398 1.00 6.05 C +ATOM 1475 O GLU A 160 -11.661 3.492 -24.244 1.00 7.02 O +ATOM 1476 CB GLU A 160 -11.656 1.788 -26.815 1.00 8.41 C +ATOM 1477 CG GLU A 160 -12.235 0.966 -27.923 1.00 12.18 C +ATOM 1478 CD GLU A 160 -11.920 1.479 -29.341 1.00 11.73 C +ATOM 1479 OE1 GLU A 160 -11.882 2.698 -29.663 1.00 16.63 O +ATOM 1480 OE2 GLU A 160 -11.897 0.625 -30.193 1.00 14.62 O +ATOM 1481 N MET A 161 -10.439 1.664 -23.767 1.00 7.36 N +ATOM 1482 CA MET A 161 -9.696 2.308 -22.725 1.00 9.67 C +ATOM 1483 C MET A 161 -8.299 1.620 -22.613 1.00 7.93 C +ATOM 1484 O MET A 161 -8.177 0.442 -22.811 1.00 7.76 O +ATOM 1485 CB MET A 161 -10.409 2.280 -21.251 1.00 9.49 C +ATOM 1486 CG MET A 161 -10.966 1.009 -20.869 1.00 11.45 C +ATOM 1487 SD MET A 161 -11.985 1.243 -19.362 1.00 13.93 S +ATOM 1488 CE MET A 161 -12.759 -0.413 -19.256 1.00 15.66 C +ATOM 1489 N LYS A 162 -7.351 2.428 -22.154 1.00 8.69 N +ATOM 1490 CA LYS A 162 -6.048 1.908 -21.669 1.00 7.48 C +ATOM 1491 C LYS A 162 -6.116 2.002 -20.163 1.00 6.69 C +ATOM 1492 O LYS A 162 -6.206 3.096 -19.628 1.00 13.33 O +ATOM 1493 CB LYS A 162 -4.870 2.670 -22.193 1.00 12.29 C +ATOM 1494 CG LYS A 162 -3.551 2.049 -21.561 1.00 15.59 C +ATOM 1495 CD LYS A 162 -2.387 2.849 -22.163 1.00 24.50 C +ATOM 1496 CE LYS A 162 -1.209 2.750 -21.339 1.00 27.14 C +ATOM 1497 NZ LYS A 162 -0.067 3.400 -22.055 1.00 29.11 N +ATOM 1498 N MET A 163 -6.086 0.923 -19.509 1.00 6.06 N +ATOM 1499 CA MET A 163 -6.137 0.881 -18.029 1.00 6.50 C +ATOM 1500 C MET A 163 -4.740 0.642 -17.522 1.00 6.75 C +ATOM 1501 O MET A 163 -3.971 -0.111 -18.104 1.00 8.48 O +ATOM 1502 CB MET A 163 -7.084 -0.241 -17.600 1.00 7.44 C +ATOM 1503 CG MET A 163 -8.500 -0.040 -17.959 1.00 8.33 C +ATOM 1504 SD MET A 163 -9.591 -1.285 -17.407 1.00 10.88 S +ATOM 1505 CE MET A 163 -9.462 -0.912 -15.653 1.00 10.59 C +ATOM 1506 N ARG A 164 -4.377 1.286 -16.374 1.00 6.41 N +ATOM 1507 CA ARG A 164 -3.017 1.255 -15.870 1.00 6.55 C +ATOM 1508 C ARG A 164 -3.075 0.806 -14.425 1.00 5.97 C +ATOM 1509 O ARG A 164 -3.608 1.505 -13.578 1.00 7.01 O +ATOM 1510 CB ARG A 164 -2.383 2.605 -15.957 1.00 7.83 C +ATOM 1511 CG ARG A 164 -2.363 3.188 -17.367 1.00 9.97 C +ATOM 1512 CD ARG A 164 -1.262 4.266 -17.472 1.00 14.64 C +ATOM 1513 NE AARG A 164 0.047 3.589 -17.553 0.66 10.47 N +ATOM 1514 NE BARG A 164 -1.414 5.299 -16.447 0.34 17.03 N +ATOM 1515 CZ AARG A 164 1.250 4.163 -17.607 0.66 13.15 C +ATOM 1516 CZ BARG A 164 -0.404 5.982 -15.920 0.34 16.68 C +ATOM 1517 NH1AARG A 164 1.406 5.466 -17.394 0.66 14.87 N +ATOM 1518 NH1BARG A 164 -0.593 6.911 -14.992 0.34 17.12 N +ATOM 1519 NH2AARG A 164 2.320 3.412 -17.814 0.66 14.97 N +ATOM 1520 NH2BARG A 164 0.805 5.709 -16.308 0.34 15.91 N +ATOM 1521 N LEU A 165 -2.488 -0.366 -14.173 1.00 5.94 N +ATOM 1522 CA ALEU A 165 -2.411 -0.941 -12.874 0.67 6.29 C +ATOM 1523 CA BLEU A 165 -2.395 -0.878 -12.754 0.33 6.79 C +ATOM 1524 C LEU A 165 -1.109 -0.498 -12.174 1.00 6.25 C +ATOM 1525 O LEU A 165 -0.024 -0.737 -12.710 1.00 7.85 O +ATOM 1526 CB ALEU A 165 -2.568 -2.415 -13.116 0.67 7.06 C +ATOM 1527 CB BLEU A 165 -2.425 -2.375 -12.543 0.33 7.63 C +ATOM 1528 CG ALEU A 165 -2.772 -3.260 -11.834 0.67 5.60 C +ATOM 1529 CG BLEU A 165 -3.734 -3.074 -12.420 0.33 7.64 C +ATOM 1530 CD1ALEU A 165 -3.994 -2.576 -10.967 0.67 11.01 C +ATOM 1531 CD1BLEU A 165 -3.705 -4.499 -12.885 0.33 7.73 C +ATOM 1532 CD2ALEU A 165 -3.211 -4.703 -12.220 0.67 6.33 C +ATOM 1533 CD2BLEU A 165 -3.635 -2.992 -10.786 0.33 7.45 C +ATOM 1534 N LYS A 166 -1.182 0.094 -11.004 1.00 5.98 N +ATOM 1535 CA LYS A 166 0.012 0.489 -10.299 1.00 6.79 C +ATOM 1536 C LYS A 166 0.758 -0.708 -9.814 1.00 5.95 C +ATOM 1537 O LYS A 166 0.160 -1.732 -9.325 1.00 6.83 O +ATOM 1538 CB LYS A 166 -0.404 1.343 -9.068 1.00 7.84 C +ATOM 1539 CG LYS A 166 -0.999 2.682 -9.464 1.00 10.00 C +ATOM 1540 CD LYS A 166 -1.599 3.306 -8.196 1.00 16.12 C +ATOM 1541 CE LYS A 166 -2.768 4.031 -8.354 1.00 19.09 C +ATOM 1542 NZ LYS A 166 -3.291 4.553 -7.046 1.00 20.10 N +ATOM 1543 N LEU A 167 2.074 -0.653 -9.866 1.00 6.85 N +ATOM 1544 CA LEU A 167 2.914 -1.789 -9.391 1.00 6.78 C +ATOM 1545 C LEU A 167 3.576 -1.390 -8.097 1.00 6.98 C +ATOM 1546 O LEU A 167 4.068 -0.275 -7.900 1.00 7.38 O +ATOM 1547 CB LEU A 167 4.060 -2.050 -10.411 1.00 7.20 C +ATOM 1548 CG LEU A 167 3.503 -2.690 -11.717 1.00 7.14 C +ATOM 1549 CD1 LEU A 167 4.574 -2.628 -12.806 1.00 8.50 C +ATOM 1550 CD2 LEU A 167 3.093 -4.081 -11.474 1.00 10.82 C +ATOM 1551 N LYS A 168 3.640 -2.341 -7.182 1.00 7.98 N +ATOM 1552 CA LYS A 168 4.224 -2.101 -5.899 1.00 9.21 C +ATOM 1553 C LYS A 168 5.666 -1.588 -6.011 1.00 8.16 C +ATOM 1554 O LYS A 168 6.059 -0.712 -5.219 1.00 9.60 O +ATOM 1555 CB LYS A 168 4.148 -3.377 -5.058 1.00 11.25 C +ATOM 1556 CG LYS A 168 2.724 -3.783 -4.665 1.00 15.90 C +ATOM 1557 CD LYS A 168 2.747 -5.065 -3.826 1.00 16.27 C +ATOM 1558 CE LYS A 168 2.274 -4.846 -2.378 0.00 18.03 C +ATOM 1559 NZ LYS A 168 3.129 -3.959 -1.541 0.00 18.26 N +ATOM 1560 N ASP A 169 6.458 -2.115 -6.942 1.00 7.44 N +ATOM 1561 CA ASP A 169 7.876 -1.720 -7.103 1.00 7.84 C +ATOM 1562 C ASP A 169 8.065 -0.539 -8.008 1.00 7.61 C +ATOM 1563 O ASP A 169 9.208 -0.161 -8.297 1.00 9.20 O +ATOM 1564 CB ASP A 169 8.691 -2.917 -7.534 1.00 9.35 C +ATOM 1565 CG ASP A 169 8.996 -3.860 -6.398 1.00 9.93 C +ATOM 1566 OD1 ASP A 169 9.299 -3.363 -5.269 1.00 14.16 O +ATOM 1567 OD2 ASP A 169 8.980 -5.122 -6.674 1.00 12.02 O +ATOM 1568 N GLY A 170 6.973 0.102 -8.429 1.00 7.06 N +ATOM 1569 CA GLY A 170 7.029 1.276 -9.206 1.00 7.64 C +ATOM 1570 C GLY A 170 6.521 1.059 -10.613 1.00 6.85 C +ATOM 1571 O GLY A 170 6.589 -0.015 -11.178 1.00 7.31 O +ATOM 1572 N GLY A 171 6.031 2.166 -11.203 1.00 8.14 N +ATOM 1573 CA GLY A 171 5.517 2.080 -12.554 1.00 8.23 C +ATOM 1574 C GLY A 171 4.164 1.426 -12.642 1.00 7.17 C +ATOM 1575 O GLY A 171 3.409 1.346 -11.671 1.00 7.67 O +ATOM 1576 N HIS A 172 3.811 1.036 -13.873 1.00 7.20 N +ATOM 1577 CA HIS A 172 2.469 0.547 -14.163 1.00 6.92 C +ATOM 1578 C HIS A 172 2.549 -0.652 -15.065 1.00 7.14 C +ATOM 1579 O HIS A 172 3.501 -0.862 -15.837 1.00 7.92 O +ATOM 1580 CB HIS A 172 1.660 1.651 -14.896 1.00 8.82 C +ATOM 1581 CG HIS A 172 1.370 2.798 -14.042 1.00 8.66 C +ATOM 1582 ND1 HIS A 172 2.253 3.855 -13.935 1.00 10.37 N +ATOM 1583 CD2 HIS A 172 0.332 3.085 -13.260 1.00 8.98 C +ATOM 1584 CE1 HIS A 172 1.735 4.748 -13.097 1.00 10.25 C +ATOM 1585 NE2 HIS A 172 0.579 4.295 -12.656 1.00 10.08 N +ATOM 1586 N TYR A 173 1.481 -1.445 -14.970 1.00 6.80 N +ATOM 1587 CA TYR A 173 1.210 -2.612 -15.780 1.00 6.93 C +ATOM 1588 C TYR A 173 -0.058 -2.349 -16.520 1.00 5.91 C +ATOM 1589 O TYR A 173 -1.112 -2.167 -15.908 1.00 6.71 O +ATOM 1590 CB TYR A 173 1.093 -3.800 -14.832 1.00 7.39 C +ATOM 1591 CG TYR A 173 0.704 -5.132 -15.450 1.00 7.06 C +ATOM 1592 CD1 TYR A 173 1.529 -5.762 -16.395 1.00 7.66 C +ATOM 1593 CD2 TYR A 173 -0.485 -5.784 -15.102 1.00 6.93 C +ATOM 1594 CE1 TYR A 173 1.228 -6.987 -16.905 1.00 6.96 C +ATOM 1595 CE2 TYR A 173 -0.819 -7.010 -15.600 1.00 6.51 C +ATOM 1596 CZ TYR A 173 0.008 -7.606 -16.528 1.00 6.31 C +ATOM 1597 OH TYR A 173 -0.356 -8.844 -16.999 1.00 6.74 O +ATOM 1598 N ASP A 174 0.047 -2.224 -17.839 1.00 6.32 N +ATOM 1599 CA ASP A 174 -1.017 -1.677 -18.693 1.00 6.66 C +ATOM 1600 C ASP A 174 -1.854 -2.750 -19.389 1.00 5.76 C +ATOM 1601 O ASP A 174 -1.358 -3.804 -19.749 1.00 7.17 O +ATOM 1602 CB ASP A 174 -0.390 -0.758 -19.727 1.00 9.05 C +ATOM 1603 CG ASP A 174 0.284 0.464 -19.086 1.00 10.84 C +ATOM 1604 OD1 ASP A 174 -0.019 0.828 -17.958 1.00 11.80 O +ATOM 1605 OD2 ASP A 174 1.053 1.076 -19.891 1.00 16.07 O +ATOM 1606 N ALA A 175 -3.112 -2.420 -19.550 1.00 6.09 N +ATOM 1607 CA ALA A 175 -4.006 -3.243 -20.380 1.00 6.64 C +ATOM 1608 C ALA A 175 -4.737 -2.372 -21.412 1.00 6.16 C +ATOM 1609 O ALA A 175 -5.256 -1.319 -21.066 1.00 8.34 O +ATOM 1610 CB ALA A 175 -5.083 -3.886 -19.514 1.00 8.64 C +ATOM 1611 N GLU A 176 -4.834 -2.889 -22.608 1.00 5.80 N +ATOM 1612 CA GLU A 176 -5.765 -2.313 -23.597 1.00 5.54 C +ATOM 1613 C GLU A 176 -7.059 -3.087 -23.490 1.00 4.91 C +ATOM 1614 O GLU A 176 -7.057 -4.272 -23.512 1.00 5.72 O +ATOM 1615 CB GLU A 176 -5.146 -2.483 -25.009 1.00 7.87 C +ATOM 1616 CG GLU A 176 -3.839 -1.566 -25.080 1.00 11.27 C +ATOM 1617 CD GLU A 176 -4.127 -0.079 -25.131 1.00 15.12 C +ATOM 1618 OE1 GLU A 176 -5.335 0.336 -25.341 1.00 18.56 O +ATOM 1619 OE2 GLU A 176 -3.117 0.693 -25.084 1.00 24.97 O +ATOM 1620 N VAL A 177 -8.165 -2.331 -23.406 1.00 5.04 N +ATOM 1621 CA VAL A 177 -9.459 -2.952 -23.125 1.00 5.20 C +ATOM 1622 C VAL A 177 -10.484 -2.496 -24.107 1.00 4.90 C +ATOM 1623 O VAL A 177 -10.561 -1.332 -24.473 1.00 6.01 O +ATOM 1624 CB VAL A 177 -9.900 -2.547 -21.660 1.00 6.17 C +ATOM 1625 CG1 VAL A 177 -11.193 -3.301 -21.311 1.00 6.66 C +ATOM 1626 CG2 VAL A 177 -8.754 -2.940 -20.685 1.00 6.95 C +ATOM 1627 N LYS A 178 -11.312 -3.453 -24.547 1.00 5.01 N +ATOM 1628 CA LYS A 178 -12.468 -3.132 -25.412 1.00 5.36 C +ATOM 1629 C LYS A 178 -13.656 -3.898 -24.826 1.00 5.37 C +ATOM 1630 O LYS A 178 -13.559 -5.061 -24.528 1.00 6.11 O +ATOM 1631 CB LYS A 178 -12.221 -3.554 -26.891 1.00 7.04 C +ATOM 1632 CG LYS A 178 -13.430 -3.028 -27.773 1.00 11.36 C +ATOM 1633 CD LYS A 178 -13.201 -3.257 -29.230 1.00 13.14 C +ATOM 1634 CE LYS A 178 -13.980 -2.429 -30.242 1.00 16.98 C +ATOM 1635 NZ LYS A 178 -13.953 -2.929 -31.568 1.00 23.91 N +ATOM 1636 N THR A 179 -14.775 -3.178 -24.757 1.00 5.85 N +ATOM 1637 CA THR A 179 -16.001 -3.731 -24.246 1.00 6.37 C +ATOM 1638 C THR A 179 -17.141 -3.405 -25.152 1.00 6.42 C +ATOM 1639 O THR A 179 -17.240 -2.299 -25.654 1.00 6.54 O +ATOM 1640 CB THR A 179 -16.297 -3.177 -22.814 1.00 6.28 C +ATOM 1641 OG1 THR A 179 -15.088 -3.299 -22.037 1.00 6.97 O +ATOM 1642 CG2 THR A 179 -17.381 -4.001 -22.133 1.00 7.62 C +ATOM 1643 N THR A 180 -18.045 -4.361 -25.340 1.00 6.11 N +ATOM 1644 CA ATHR A 180 -19.315 -4.128 -26.017 0.88 6.01 C +ATOM 1645 CA BTHR A 180 -19.244 -4.137 -26.014 0.12 6.48 C +ATOM 1646 C THR A 180 -20.429 -4.301 -25.013 1.00 5.84 C +ATOM 1647 O THR A 180 -20.477 -5.300 -24.339 1.00 7.34 O +ATOM 1648 CB ATHR A 180 -19.543 -5.133 -27.199 0.88 8.77 C +ATOM 1649 CB BTHR A 180 -19.104 -5.142 -27.095 0.12 6.86 C +ATOM 1650 OG1ATHR A 180 -18.543 -4.942 -28.186 0.88 9.69 O +ATOM 1651 OG1BTHR A 180 -17.799 -4.918 -27.706 0.12 4.61 O +ATOM 1652 CG2ATHR A 180 -20.917 -4.871 -27.861 0.88 11.03 C +ATOM 1653 CG2BTHR A 180 -20.183 -4.988 -28.069 0.12 6.73 C +ATOM 1654 N TYR A 181 -21.323 -3.328 -25.004 1.00 5.31 N +ATOM 1655 CA ATYR A 181 -22.484 -3.278 -24.115 0.70 6.04 C +ATOM 1656 CA BTYR A 181 -22.544 -3.427 -24.243 0.30 7.21 C +ATOM 1657 C TYR A 181 -23.724 -3.320 -25.037 1.00 7.47 C +ATOM 1658 O TYR A 181 -23.878 -2.385 -25.842 1.00 10.96 O +ATOM 1659 CB ATYR A 181 -22.356 -2.011 -23.179 0.70 6.17 C +ATOM 1660 CB BTYR A 181 -22.792 -2.163 -23.579 0.30 6.18 C +ATOM 1661 CG ATYR A 181 -21.055 -1.751 -22.516 0.70 4.87 C +ATOM 1662 CG BTYR A 181 -21.865 -1.902 -22.538 0.30 7.79 C +ATOM 1663 CD1ATYR A 181 -20.836 -2.172 -21.195 0.70 5.47 C +ATOM 1664 CD1BTYR A 181 -22.031 -2.382 -21.303 0.30 7.68 C +ATOM 1665 CD2ATYR A 181 -20.107 -0.937 -23.139 0.70 5.30 C +ATOM 1666 CD2BTYR A 181 -20.744 -1.214 -22.796 0.30 6.08 C +ATOM 1667 CE1ATYR A 181 -19.626 -1.966 -20.561 0.70 4.95 C +ATOM 1668 CE1BTYR A 181 -21.090 -2.116 -20.333 0.30 7.17 C +ATOM 1669 CE2ATYR A 181 -18.875 -0.715 -22.507 0.70 5.09 C +ATOM 1670 CE2BTYR A 181 -19.800 -0.945 -21.867 0.30 7.19 C +ATOM 1671 CZ ATYR A 181 -18.643 -1.182 -21.220 0.70 5.97 C +ATOM 1672 CZ BTYR A 181 -19.957 -1.368 -20.614 0.30 4.68 C +ATOM 1673 OH ATYR A 181 -17.434 -0.992 -20.586 0.70 6.26 O +ATOM 1674 OH BTYR A 181 -19.010 -1.186 -19.648 0.30 8.71 O +ATOM 1675 N LYS A 182 -24.617 -4.279 -24.842 1.00 6.83 N +ATOM 1676 CA ALYS A 182 -25.752 -4.568 -25.805 0.45 6.88 C +ATOM 1677 CA BLYS A 182 -25.752 -4.286 -25.699 0.55 7.58 C +ATOM 1678 C LYS A 182 -27.003 -4.637 -24.933 1.00 6.65 C +ATOM 1679 O LYS A 182 -27.164 -5.613 -24.213 1.00 6.88 O +ATOM 1680 CB ALYS A 182 -25.572 -5.923 -26.534 0.45 6.74 C +ATOM 1681 CB BLYS A 182 -25.534 -5.322 -26.731 0.55 7.12 C +ATOM 1682 CG ALYS A 182 -26.585 -6.224 -27.658 0.45 10.09 C +ATOM 1683 CG BLYS A 182 -26.642 -5.255 -27.810 0.55 9.65 C +ATOM 1684 CD ALYS A 182 -26.950 -4.996 -28.608 0.45 11.35 C +ATOM 1685 CD BLYS A 182 -26.301 -6.198 -28.958 0.55 14.24 C +ATOM 1686 CE ALYS A 182 -27.997 -5.486 -29.630 0.45 13.88 C +ATOM 1687 CE BLYS A 182 -27.332 -6.202 -30.060 0.55 18.90 C +ATOM 1688 NZ ALYS A 182 -28.218 -4.648 -30.763 0.45 17.67 N +ATOM 1689 NZ BLYS A 182 -26.752 -6.822 -31.271 0.55 21.25 N +ATOM 1690 N ALA A 183 -27.930 -3.679 -25.065 1.00 7.01 N +ATOM 1691 CA ALA A 183 -29.252 -3.787 -24.475 1.00 6.72 C +ATOM 1692 C ALA A 183 -30.010 -4.997 -25.045 1.00 6.92 C +ATOM 1693 O ALA A 183 -29.876 -5.305 -26.225 1.00 8.43 O +ATOM 1694 CB ALA A 183 -30.033 -2.495 -24.684 1.00 7.52 C +ATOM 1695 N LYS A 184 -30.844 -5.593 -24.220 1.00 7.89 N +ATOM 1696 CA ALYS A 184 -31.627 -6.719 -24.661 0.73 9.60 C +ATOM 1697 CA BLYS A 184 -31.684 -6.708 -24.624 0.27 8.99 C +ATOM 1698 C ALYS A 184 -32.701 -6.283 -25.668 0.73 11.06 C +ATOM 1699 C BLYS A 184 -32.936 -6.323 -25.376 0.27 9.47 C +ATOM 1700 O ALYS A 184 -33.064 -7.087 -26.546 0.73 15.30 O +ATOM 1701 O BLYS A 184 -33.683 -7.191 -25.725 0.27 10.13 O +ATOM 1702 CB LYS A 184 -32.126 -7.503 -23.408 1.00 9.51 C +ATOM 1703 CG LYS A 184 -30.964 -8.209 -22.678 1.00 10.87 C +ATOM 1704 CD LYS A 184 -31.376 -8.710 -21.329 1.00 12.22 C +ATOM 1705 CE LYS A 184 -30.181 -9.338 -20.588 1.00 12.47 C +ATOM 1706 NZ LYS A 184 -30.504 -9.532 -19.120 1.00 12.55 N +ATOM 1707 N LYS A 185 -33.175 -5.036 -25.560 1.00 10.57 N +ATOM 1708 CA LYS A 185 -34.201 -4.489 -26.435 1.00 12.80 C +ATOM 1709 C LYS A 185 -33.620 -3.235 -27.070 1.00 13.92 C +ATOM 1710 O LYS A 185 -32.699 -2.624 -26.530 1.00 14.85 O +ATOM 1711 CB LYS A 185 -35.535 -4.258 -25.634 1.00 15.49 C +ATOM 1712 CG LYS A 185 -36.755 -4.616 -26.501 0.00 13.49 C +ATOM 1713 CD LYS A 185 -38.062 -4.231 -25.847 0.00 11.67 C +ATOM 1714 CE LYS A 185 -39.233 -4.599 -26.757 0.00 11.78 C +ATOM 1715 NZ LYS A 185 -40.561 -4.178 -26.227 0.00 15.98 N +ATOM 1716 N PRO A 186 -34.045 -2.812 -28.225 1.00 14.40 N +ATOM 1717 CA APRO A 186 -33.447 -1.669 -28.845 0.73 15.43 C +ATOM 1718 CA BPRO A 186 -33.381 -1.673 -28.992 0.27 14.59 C +ATOM 1719 C APRO A 186 -33.908 -0.462 -27.951 0.73 11.92 C +ATOM 1720 C BPRO A 186 -33.477 -0.171 -28.637 0.27 10.86 C +ATOM 1721 O APRO A 186 -35.047 -0.304 -27.669 0.73 13.44 O +ATOM 1722 O BPRO A 186 -34.045 0.701 -29.337 0.27 12.09 O +ATOM 1723 CB PRO A 186 -33.994 -1.755 -30.323 1.00 17.27 C +ATOM 1724 CG PRO A 186 -35.336 -2.516 -30.170 1.00 19.82 C +ATOM 1725 CD PRO A 186 -34.976 -3.547 -29.086 1.00 18.01 C +ATOM 1726 N AVAL A 187 -32.997 0.330 -27.489 0.87 10.29 N +ATOM 1727 N BVAL A 187 -32.714 0.122 -27.600 0.13 10.89 N +ATOM 1728 CA AVAL A 187 -33.195 1.638 -26.845 0.87 9.41 C +ATOM 1729 CA BVAL A 187 -32.669 1.411 -26.898 0.13 9.06 C +ATOM 1730 C AVAL A 187 -32.167 2.569 -27.415 0.87 9.05 C +ATOM 1731 C BVAL A 187 -32.004 2.609 -27.576 0.13 10.00 C +ATOM 1732 O AVAL A 187 -31.220 2.139 -28.117 0.87 9.78 O +ATOM 1733 O BVAL A 187 -31.163 2.435 -28.489 0.13 10.42 O +ATOM 1734 CB AVAL A 187 -33.181 1.582 -25.280 0.87 9.81 C +ATOM 1735 CB BVAL A 187 -31.978 1.164 -25.551 0.13 8.56 C +ATOM 1736 CG1AVAL A 187 -34.429 0.742 -24.792 0.87 12.21 C +ATOM 1737 CG1BVAL A 187 -31.712 2.450 -24.765 0.13 7.50 C +ATOM 1738 CG2AVAL A 187 -31.925 0.922 -24.796 0.87 12.77 C +ATOM 1739 CG2BVAL A 187 -32.850 0.233 -24.744 0.13 7.61 C +ATOM 1740 N GLN A 188 -32.326 3.840 -27.142 1.00 11.29 N +ATOM 1741 CA AGLN A 188 -31.611 4.930 -27.762 0.75 11.36 C +ATOM 1742 CA BGLN A 188 -31.554 4.894 -27.838 0.25 10.48 C +ATOM 1743 C GLN A 188 -30.077 4.852 -27.441 1.00 8.18 C +ATOM 1744 O GLN A 188 -29.698 4.941 -26.300 1.00 9.21 O +ATOM 1745 CB AGLN A 188 -32.143 6.225 -27.134 0.75 10.86 C +ATOM 1746 CB BGLN A 188 -32.055 6.327 -27.703 0.25 9.91 C +ATOM 1747 CG AGLN A 188 -31.591 7.474 -27.793 0.75 11.89 C +ATOM 1748 CG BGLN A 188 -31.305 7.303 -28.636 0.25 9.97 C +ATOM 1749 CD AGLN A 188 -31.809 7.547 -29.299 0.75 11.89 C +ATOM 1750 CD BGLN A 188 -31.740 8.698 -28.370 0.25 14.00 C +ATOM 1751 OE1AGLN A 188 -32.898 7.768 -29.733 0.75 18.18 O +ATOM 1752 OE1BGLN A 188 -32.443 8.907 -27.413 0.25 14.76 O +ATOM 1753 NE2AGLN A 188 -30.745 7.415 -30.087 0.75 14.09 N +ATOM 1754 NE2BGLN A 188 -31.317 9.665 -29.196 0.25 15.48 N +ATOM 1755 N LEU A 189 -29.263 4.781 -28.493 1.00 8.55 N +ATOM 1756 CA LEU A 189 -27.814 4.869 -28.346 1.00 7.90 C +ATOM 1757 C LEU A 189 -27.357 6.293 -28.288 1.00 7.39 C +ATOM 1758 O LEU A 189 -27.949 7.178 -28.949 1.00 9.21 O +ATOM 1759 CB LEU A 189 -27.101 4.202 -29.543 1.00 8.11 C +ATOM 1760 CG LEU A 189 -27.111 2.694 -29.535 1.00 8.57 C +ATOM 1761 CD1 LEU A 189 -26.819 2.127 -30.891 1.00 10.82 C +ATOM 1762 CD2 LEU A 189 -26.098 2.116 -28.473 1.00 8.04 C +ATOM 1763 N PRO A 190 -26.307 6.557 -27.543 1.00 6.83 N +ATOM 1764 CA PRO A 190 -25.701 7.904 -27.485 1.00 7.29 C +ATOM 1765 C PRO A 190 -24.724 8.051 -28.700 1.00 6.39 C +ATOM 1766 O PRO A 190 -24.420 7.078 -29.394 1.00 7.42 O +ATOM 1767 CB PRO A 190 -24.898 7.854 -26.178 1.00 7.52 C +ATOM 1768 CG PRO A 190 -24.381 6.438 -26.136 1.00 7.45 C +ATOM 1769 CD PRO A 190 -25.580 5.592 -26.718 1.00 7.35 C +ATOM 1770 N GLY A 191 -24.230 9.284 -28.809 1.00 6.62 N +ATOM 1771 CA GLY A 191 -23.043 9.520 -29.635 1.00 6.64 C +ATOM 1772 C GLY A 191 -21.764 9.147 -28.841 1.00 6.12 C +ATOM 1773 O GLY A 191 -21.804 8.405 -27.878 1.00 6.80 O +ATOM 1774 N ALA A 192 -20.645 9.664 -29.348 1.00 5.42 N +ATOM 1775 CA ALA A 192 -19.365 9.435 -28.710 1.00 5.21 C +ATOM 1776 C ALA A 192 -19.163 10.377 -27.523 1.00 5.43 C +ATOM 1777 O ALA A 192 -19.455 11.542 -27.578 1.00 6.41 O +ATOM 1778 CB ALA A 192 -18.239 9.707 -29.738 1.00 6.54 C +ATOM 1779 N TYR A 193 -18.689 9.791 -26.408 1.00 5.05 N +ATOM 1780 CA TYR A 193 -18.450 10.575 -25.187 1.00 5.23 C +ATOM 1781 C TYR A 193 -17.485 9.766 -24.337 1.00 5.08 C +ATOM 1782 O TYR A 193 -17.108 8.682 -24.704 1.00 6.08 O +ATOM 1783 CB TYR A 193 -19.772 10.882 -24.456 1.00 5.33 C +ATOM 1784 CG TYR A 193 -20.453 9.708 -23.807 1.00 5.05 C +ATOM 1785 CD1 TYR A 193 -20.389 9.549 -22.405 1.00 6.36 C +ATOM 1786 CD2 TYR A 193 -21.080 8.716 -24.540 1.00 5.41 C +ATOM 1787 CE1 TYR A 193 -21.022 8.489 -21.803 1.00 6.46 C +ATOM 1788 CE2 TYR A 193 -21.736 7.649 -23.956 1.00 5.88 C +ATOM 1789 CZ TYR A 193 -21.724 7.554 -22.546 1.00 5.98 C +ATOM 1790 OH TYR A 193 -22.386 6.530 -21.903 1.00 6.84 O +ATOM 1791 N ASN A 194 -17.102 10.343 -23.180 1.00 5.42 N +ATOM 1792 CA ASN A 194 -16.153 9.676 -22.314 1.00 5.66 C +ATOM 1793 C ASN A 194 -16.827 9.331 -20.974 1.00 5.52 C +ATOM 1794 O ASN A 194 -17.622 10.121 -20.465 1.00 6.48 O +ATOM 1795 CB ASN A 194 -14.984 10.571 -21.969 1.00 7.85 C +ATOM 1796 CG ASN A 194 -14.124 10.848 -23.081 1.00 10.14 C +ATOM 1797 OD1 ASN A 194 -14.039 10.040 -24.046 1.00 12.65 O +ATOM 1798 ND2 ASN A 194 -13.558 12.074 -23.114 1.00 15.50 N +ATOM 1799 N ATHR A 195 -16.456 8.234 -20.358 0.31 7.02 N +ATOM 1800 N BTHR A 195 -16.531 8.126 -20.453 0.69 5.95 N +ATOM 1801 CA ATHR A 195 -16.824 8.086 -18.964 0.31 6.03 C +ATOM 1802 CA BTHR A 195 -16.870 7.727 -19.060 0.69 6.21 C +ATOM 1803 C ATHR A 195 -15.640 7.826 -18.162 0.31 7.13 C +ATOM 1804 C BTHR A 195 -15.589 7.857 -18.241 0.69 7.14 C +ATOM 1805 O ATHR A 195 -14.875 6.854 -18.328 0.31 6.85 O +ATOM 1806 O BTHR A 195 -14.590 7.184 -18.516 0.69 7.00 O +ATOM 1807 CB ATHR A 195 -17.700 6.930 -18.693 0.31 5.24 C +ATOM 1808 CB BTHR A 195 -17.587 6.370 -18.961 0.69 5.57 C +ATOM 1809 OG1ATHR A 195 -17.063 5.698 -19.140 0.31 8.61 O +ATOM 1810 OG1BTHR A 195 -18.782 6.428 -19.683 0.69 9.69 O +ATOM 1811 CG2ATHR A 195 -18.914 7.080 -19.477 0.31 4.93 C +ATOM 1812 CG2BTHR A 195 -17.907 6.106 -17.510 0.69 7.27 C +ATOM 1813 N ASN A 196 -15.541 8.724 -17.221 1.00 6.73 N +ATOM 1814 CA ASN A 196 -14.421 8.845 -16.354 1.00 7.77 C +ATOM 1815 C ASN A 196 -14.668 8.032 -15.068 1.00 6.96 C +ATOM 1816 O ASN A 196 -15.694 8.239 -14.405 1.00 7.16 O +ATOM 1817 CB ASN A 196 -14.200 10.298 -15.945 1.00 9.50 C +ATOM 1818 CG ASN A 196 -13.859 11.185 -17.183 1.00 12.83 C +ATOM 1819 OD1 ASN A 196 -13.229 10.722 -18.091 1.00 16.29 O +ATOM 1820 ND2 ASN A 196 -14.477 12.333 -17.282 1.00 16.00 N +ATOM 1821 N THR A 197 -13.741 7.133 -14.776 1.00 6.93 N +ATOM 1822 CA THR A 197 -13.918 6.146 -13.685 1.00 6.96 C +ATOM 1823 C THR A 197 -12.748 6.218 -12.716 1.00 6.37 C +ATOM 1824 O THR A 197 -11.585 6.294 -13.137 1.00 8.36 O +ATOM 1825 CB THR A 197 -14.035 4.769 -14.307 1.00 8.82 C +ATOM 1826 OG1 THR A 197 -15.113 4.758 -15.215 1.00 11.16 O +ATOM 1827 CG2 THR A 197 -14.199 3.676 -13.304 1.00 10.83 C +ATOM 1828 N LYS A 198 -13.055 6.085 -11.443 1.00 6.07 N +ATOM 1829 CA LYS A 198 -12.066 5.812 -10.443 1.00 6.84 C +ATOM 1830 C LYS A 198 -12.547 4.690 -9.562 1.00 5.31 C +ATOM 1831 O LYS A 198 -13.602 4.811 -8.925 1.00 7.26 O +ATOM 1832 CB LYS A 198 -11.630 7.006 -9.656 1.00 11.40 C +ATOM 1833 CG LYS A 198 -10.407 6.714 -8.784 1.00 12.51 C +ATOM 1834 CD LYS A 198 -9.774 8.000 -8.408 1.00 21.08 C +ATOM 1835 CE LYS A 198 -8.338 7.810 -7.895 1.00 21.54 C +ATOM 1836 NZ LYS A 198 -8.166 6.604 -6.994 1.00 19.00 N +ATOM 1837 N LEU A 199 -11.793 3.606 -9.511 1.00 6.23 N +ATOM 1838 CA ALEU A 199 -12.127 2.407 -8.779 0.78 6.01 C +ATOM 1839 CA BLEU A 199 -12.139 2.381 -8.718 0.22 6.45 C +ATOM 1840 C LEU A 199 -11.115 2.211 -7.655 1.00 5.83 C +ATOM 1841 O LEU A 199 -9.890 2.175 -7.914 1.00 6.17 O +ATOM 1842 CB ALEU A 199 -12.095 1.288 -9.799 0.78 7.28 C +ATOM 1843 CB BLEU A 199 -12.183 1.065 -9.531 0.22 6.55 C +ATOM 1844 CG ALEU A 199 -12.136 -0.108 -9.261 0.78 9.61 C +ATOM 1845 CG BLEU A 199 -12.833 -0.201 -8.966 0.22 5.52 C +ATOM 1846 CD1ALEU A 199 -13.420 -0.389 -8.525 0.78 8.99 C +ATOM 1847 CD1BLEU A 199 -13.204 -1.124 -10.122 0.22 7.14 C +ATOM 1848 CD2ALEU A 199 -11.954 -1.153 -10.363 0.78 11.16 C +ATOM 1849 CD2BLEU A 199 -11.928 -0.952 -7.949 0.22 6.51 C +ATOM 1850 N ASP A 200 -11.599 2.099 -6.403 1.00 6.09 N +ATOM 1851 CA ASP A 200 -10.780 1.956 -5.256 1.00 6.86 C +ATOM 1852 C ASP A 200 -11.110 0.672 -4.488 1.00 6.44 C +ATOM 1853 O ASP A 200 -12.314 0.371 -4.307 1.00 7.62 O +ATOM 1854 CB ASP A 200 -11.030 3.118 -4.291 1.00 9.18 C +ATOM 1855 CG ASP A 200 -10.767 4.457 -4.880 1.00 10.73 C +ATOM 1856 OD1 ASP A 200 -9.827 4.616 -5.638 1.00 12.75 O +ATOM 1857 OD2 ASP A 200 -11.535 5.413 -4.609 1.00 13.21 O +ATOM 1858 N ILE A 201 -10.077 -0.021 -4.014 1.00 6.30 N +ATOM 1859 CA ILE A 201 -10.280 -1.082 -3.011 1.00 6.33 C +ATOM 1860 C ILE A 201 -10.266 -0.374 -1.648 1.00 7.14 C +ATOM 1861 O ILE A 201 -9.226 0.171 -1.241 1.00 9.04 O +ATOM 1862 CB ILE A 201 -9.211 -2.134 -3.107 1.00 7.00 C +ATOM 1863 CG1 ILE A 201 -9.128 -2.706 -4.494 1.00 7.60 C +ATOM 1864 CG2 ILE A 201 -9.459 -3.173 -1.985 1.00 7.29 C +ATOM 1865 CD1 ILE A 201 -10.412 -3.281 -5.020 1.00 7.49 C +ATOM 1866 N THR A 202 -11.412 -0.357 -0.965 1.00 6.62 N +ATOM 1867 CA THR A 202 -11.522 0.396 0.275 1.00 7.34 C +ATOM 1868 C THR A 202 -11.200 -0.453 1.506 1.00 8.26 C +ATOM 1869 O THR A 202 -10.831 0.132 2.543 1.00 10.19 O +ATOM 1870 CB THR A 202 -12.915 1.006 0.398 1.00 8.54 C +ATOM 1871 OG1 THR A 202 -13.888 0.016 0.358 1.00 9.31 O +ATOM 1872 CG2 THR A 202 -13.143 2.014 -0.710 1.00 9.87 C +ATOM 1873 N SER A 203 -11.343 -1.760 1.396 1.00 7.66 N +ATOM 1874 CA ASER A 203 -10.804 -2.665 2.452 0.53 7.75 C +ATOM 1875 CA BSER A 203 -11.079 -2.727 2.507 0.47 8.83 C +ATOM 1876 C SER A 203 -10.705 -4.061 1.910 1.00 6.89 C +ATOM 1877 O SER A 203 -11.303 -4.426 0.880 1.00 7.22 O +ATOM 1878 CB ASER A 203 -11.712 -2.660 3.705 0.53 8.21 C +ATOM 1879 CB BSER A 203 -12.278 -2.920 3.491 0.47 8.92 C +ATOM 1880 OG ASER A 203 -13.017 -3.163 3.332 0.53 8.96 O +ATOM 1881 OG BSER A 203 -11.764 -3.651 4.589 0.47 13.93 O +ATOM 1882 N HIS A 204 -9.891 -4.837 2.582 1.00 7.73 N +ATOM 1883 CA HIS A 204 -9.735 -6.217 2.224 1.00 7.39 C +ATOM 1884 C HIS A 204 -9.097 -6.947 3.403 1.00 7.51 C +ATOM 1885 O HIS A 204 -8.358 -6.327 4.187 1.00 8.86 O +ATOM 1886 CB HIS A 204 -8.867 -6.400 0.978 1.00 7.91 C +ATOM 1887 CG HIS A 204 -7.489 -5.893 1.125 1.00 8.83 C +ATOM 1888 ND1 HIS A 204 -6.501 -6.707 1.633 1.00 9.72 N +ATOM 1889 CD2 HIS A 204 -6.943 -4.685 0.883 1.00 10.45 C +ATOM 1890 CE1 HIS A 204 -5.358 -5.996 1.678 1.00 11.66 C +ATOM 1891 NE2 HIS A 204 -5.602 -4.772 1.220 1.00 11.48 N +ATOM 1892 N ASN A 205 -9.342 -8.216 3.508 1.00 7.47 N +ATOM 1893 CA ASN A 205 -8.639 -9.067 4.479 1.00 7.74 C +ATOM 1894 C ASN A 205 -7.298 -9.502 3.865 1.00 7.95 C +ATOM 1895 O ASN A 205 -6.939 -9.211 2.683 1.00 8.00 O +ATOM 1896 CB ASN A 205 -9.477 -10.191 5.010 1.00 8.84 C +ATOM 1897 CG ASN A 205 -9.766 -11.226 3.966 1.00 6.69 C +ATOM 1898 OD1 ASN A 205 -9.460 -11.084 2.795 1.00 6.82 O +ATOM 1899 ND2 ASN A 205 -10.467 -12.269 4.399 1.00 8.65 N +ATOM 1900 N GLU A 206 -6.484 -10.181 4.671 1.00 8.91 N +ATOM 1901 CA GLU A 206 -5.095 -10.396 4.287 1.00 11.09 C +ATOM 1902 C GLU A 206 -4.953 -11.153 2.970 1.00 8.91 C +ATOM 1903 O GLU A 206 -4.071 -10.830 2.158 1.00 11.02 O +ATOM 1904 CB GLU A 206 -4.283 -11.017 5.401 1.00 13.53 C +ATOM 1905 CG GLU A 206 -2.805 -11.305 5.027 1.00 19.91 C +ATOM 1906 CD GLU A 206 -2.044 -11.926 6.093 1.00 29.13 C +ATOM 1907 OE1 GLU A 206 -2.279 -11.620 7.318 1.00 35.51 O +ATOM 1908 OE2 GLU A 206 -1.135 -12.689 5.708 1.00 38.09 O +ATOM 1909 N ASP A 207 -5.810 -12.169 2.753 1.00 8.03 N +ATOM 1910 CA ASP A 207 -5.688 -13.024 1.588 1.00 8.13 C +ATOM 1911 C ASP A 207 -6.681 -12.660 0.491 1.00 6.50 C +ATOM 1912 O ASP A 207 -6.807 -13.446 -0.469 1.00 6.89 O +ATOM 1913 CB ASP A 207 -5.807 -14.507 1.974 1.00 9.16 C +ATOM 1914 CG ASP A 207 -7.169 -14.918 2.531 1.00 8.98 C +ATOM 1915 OD1 ASP A 207 -7.301 -16.140 2.855 1.00 12.58 O +ATOM 1916 OD2 ASP A 207 -8.072 -14.054 2.564 1.00 8.94 O +ATOM 1917 N TYR A 208 -7.345 -11.511 0.610 1.00 6.33 N +ATOM 1918 CA TYR A 208 -8.263 -11.034 -0.410 1.00 6.03 C +ATOM 1919 C TYR A 208 -9.423 -11.964 -0.684 1.00 6.01 C +ATOM 1920 O TYR A 208 -9.969 -11.975 -1.776 1.00 7.02 O +ATOM 1921 CB TYR A 208 -7.561 -10.649 -1.749 1.00 6.67 C +ATOM 1922 CG TYR A 208 -6.727 -9.387 -1.617 1.00 6.70 C +ATOM 1923 CD1 TYR A 208 -7.212 -8.202 -2.105 1.00 7.02 C +ATOM 1924 CD2 TYR A 208 -5.434 -9.394 -1.091 1.00 8.38 C +ATOM 1925 CE1 TYR A 208 -6.517 -6.995 -2.072 1.00 8.36 C +ATOM 1926 CE2 TYR A 208 -4.680 -8.237 -1.051 1.00 8.18 C +ATOM 1927 CZ TYR A 208 -5.232 -7.031 -1.528 1.00 8.71 C +ATOM 1928 OH TYR A 208 -4.447 -5.882 -1.508 1.00 11.01 O +ATOM 1929 N THR A 209 -9.831 -12.732 0.339 1.00 5.97 N +ATOM 1930 CA THR A 209 -11.061 -13.458 0.241 1.00 6.13 C +ATOM 1931 C THR A 209 -12.269 -12.651 0.630 1.00 5.78 C +ATOM 1932 O THR A 209 -13.428 -13.076 0.329 1.00 5.93 O +ATOM 1933 CB THR A 209 -10.990 -14.756 1.053 1.00 6.91 C +ATOM 1934 OG1 THR A 209 -10.646 -14.480 2.398 1.00 7.42 O +ATOM 1935 CG2 THR A 209 -10.067 -15.825 0.467 1.00 7.67 C +ATOM 1936 N ILE A 210 -12.099 -11.493 1.211 1.00 5.51 N +ATOM 1937 CA ILE A 210 -13.129 -10.512 1.591 1.00 5.98 C +ATOM 1938 C ILE A 210 -12.649 -9.165 1.132 1.00 6.09 C +ATOM 1939 O ILE A 210 -11.511 -8.764 1.515 1.00 7.16 O +ATOM 1940 CB ILE A 210 -13.389 -10.543 3.096 1.00 7.05 C +ATOM 1941 CG1 ILE A 210 -13.757 -11.932 3.606 1.00 7.63 C +ATOM 1942 CG2 ILE A 210 -14.410 -9.451 3.477 1.00 9.26 C +ATOM 1943 CD1 ILE A 210 -15.121 -12.405 3.166 1.00 8.57 C +ATOM 1944 N VAL A 211 -13.403 -8.497 0.266 1.00 5.29 N +ATOM 1945 CA VAL A 211 -12.953 -7.281 -0.361 1.00 5.85 C +ATOM 1946 C VAL A 211 -14.094 -6.309 -0.475 1.00 5.72 C +ATOM 1947 O VAL A 211 -15.231 -6.723 -0.794 1.00 6.70 O +ATOM 1948 CB VAL A 211 -12.347 -7.518 -1.769 1.00 5.76 C +ATOM 1949 CG1 VAL A 211 -11.824 -6.228 -2.374 1.00 7.51 C +ATOM 1950 CG2 VAL A 211 -11.235 -8.576 -1.710 1.00 7.08 C +ATOM 1951 N GLU A 212 -13.853 -5.033 -0.248 1.00 5.67 N +ATOM 1952 CA GLU A 212 -14.832 -3.972 -0.503 1.00 5.89 C +ATOM 1953 C GLU A 212 -14.264 -3.001 -1.534 1.00 5.45 C +ATOM 1954 O GLU A 212 -13.065 -2.647 -1.480 1.00 6.44 O +ATOM 1955 CB GLU A 212 -15.285 -3.239 0.724 1.00 6.84 C +ATOM 1956 CG GLU A 212 -15.947 -4.161 1.702 1.00 9.94 C +ATOM 1957 CD GLU A 212 -16.655 -3.535 2.861 1.00 12.65 C +ATOM 1958 OE1 GLU A 212 -16.726 -2.264 2.970 1.00 13.91 O +ATOM 1959 OE2 GLU A 212 -17.201 -4.308 3.705 1.00 16.19 O +ATOM 1960 N AGLN A 213 -15.127 -2.538 -2.435 0.81 5.23 N +ATOM 1961 N BGLN A 213 -15.079 -2.611 -2.522 0.19 6.66 N +ATOM 1962 CA AGLN A 213 -14.733 -1.627 -3.512 0.81 5.68 C +ATOM 1963 CA BGLN A 213 -14.641 -1.569 -3.480 0.19 7.06 C +ATOM 1964 C AGLN A 213 -15.663 -0.412 -3.482 0.81 5.39 C +ATOM 1965 C BGLN A 213 -15.660 -0.486 -3.766 0.19 6.63 C +ATOM 1966 O AGLN A 213 -16.822 -0.468 -3.061 0.81 5.90 O +ATOM 1967 O BGLN A 213 -16.863 -0.716 -3.778 0.19 6.41 O +ATOM 1968 CB AGLN A 213 -14.947 -2.332 -4.932 0.81 6.17 C +ATOM 1969 CB BGLN A 213 -14.181 -2.130 -4.843 0.19 8.03 C +ATOM 1970 CG GLN A 213 -14.203 -3.600 -4.997 1.00 7.90 C +ATOM 1971 CD GLN A 213 -14.109 -4.235 -6.380 1.00 6.56 C +ATOM 1972 OE1 GLN A 213 -13.416 -5.199 -6.518 1.00 8.38 O +ATOM 1973 NE2 GLN A 213 -14.814 -3.708 -7.420 1.00 7.32 N +ATOM 1974 N TYR A 214 -15.155 0.707 -4.035 1.00 5.72 N +ATOM 1975 CA TYR A 214 -15.914 1.904 -4.319 1.00 6.31 C +ATOM 1976 C TYR A 214 -15.580 2.362 -5.717 1.00 5.68 C +ATOM 1977 O TYR A 214 -14.409 2.296 -6.106 1.00 6.70 O +ATOM 1978 CB TYR A 214 -15.521 3.025 -3.316 1.00 7.02 C +ATOM 1979 CG TYR A 214 -16.119 4.335 -3.624 1.00 7.40 C +ATOM 1980 CD1 TYR A 214 -17.383 4.649 -3.267 1.00 10.16 C +ATOM 1981 CD2 TYR A 214 -15.425 5.227 -4.398 1.00 10.31 C +ATOM 1982 CE1 TYR A 214 -17.936 5.924 -3.588 1.00 11.81 C +ATOM 1983 CE2 TYR A 214 -15.914 6.497 -4.737 1.00 12.26 C +ATOM 1984 CZ TYR A 214 -17.164 6.814 -4.297 1.00 12.14 C +ATOM 1985 OH TYR A 214 -17.720 8.046 -4.642 1.00 17.81 O +ATOM 1986 N AGLU A 215 -16.583 2.746 -6.463 0.75 5.29 N +ATOM 1987 N BGLU A 215 -16.541 3.003 -6.376 0.25 5.92 N +ATOM 1988 CA AGLU A 215 -16.305 3.398 -7.755 0.75 5.91 C +ATOM 1989 CA BGLU A 215 -16.326 3.208 -7.791 0.25 6.41 C +ATOM 1990 C AGLU A 215 -17.161 4.594 -7.971 0.75 6.20 C +ATOM 1991 C BGLU A 215 -17.182 4.411 -8.200 0.25 5.71 C +ATOM 1992 O AGLU A 215 -18.337 4.659 -7.597 0.75 6.77 O +ATOM 1993 O BGLU A 215 -18.407 4.340 -7.986 0.25 5.26 O +ATOM 1994 CB AGLU A 215 -16.553 2.377 -8.905 0.75 7.65 C +ATOM 1995 CB BGLU A 215 -16.671 1.899 -8.551 0.25 4.60 C +ATOM 1996 CG AGLU A 215 -16.040 2.672 -10.265 0.75 8.82 C +ATOM 1997 CG BGLU A 215 -16.413 1.986 -10.045 0.25 6.45 C +ATOM 1998 CD AGLU A 215 -16.260 1.445 -11.203 0.75 8.21 C +ATOM 1999 CD BGLU A 215 -16.605 0.690 -10.778 0.25 6.74 C +ATOM 2000 OE1AGLU A 215 -17.373 1.283 -11.668 0.75 10.23 O +ATOM 2001 OE1BGLU A 215 -16.557 0.761 -12.024 0.25 7.93 O +ATOM 2002 OE2AGLU A 215 -15.363 0.573 -11.323 0.75 10.71 O +ATOM 2003 OE2BGLU A 215 -16.769 -0.405 -10.235 0.25 6.77 O +ATOM 2004 N ARG A 216 -16.533 5.529 -8.663 1.00 6.63 N +ATOM 2005 CA ARG A 216 -17.206 6.703 -9.215 1.00 7.04 C +ATOM 2006 C ARG A 216 -17.089 6.628 -10.726 1.00 6.57 C +ATOM 2007 O ARG A 216 -16.004 6.385 -11.258 1.00 8.02 O +ATOM 2008 CB ARG A 216 -16.642 8.016 -8.636 1.00 10.27 C +ATOM 2009 CG ARG A 216 -17.391 9.248 -9.133 1.00 13.90 C +ATOM 2010 CD ARG A 216 -16.780 10.562 -8.583 1.00 19.59 C +ATOM 2011 NE ARG A 216 -17.125 10.788 -7.160 1.00 22.53 N +ATOM 2012 CZ ARG A 216 -18.284 11.313 -6.689 1.00 21.65 C +ATOM 2013 NH1 ARG A 216 -19.258 11.693 -7.511 1.00 25.05 N +ATOM 2014 NH2 ARG A 216 -18.494 11.448 -5.376 1.00 27.06 N +ATOM 2015 N ASN A 217 -18.218 6.872 -11.398 1.00 6.71 N +ATOM 2016 CA ASN A 217 -18.274 6.846 -12.846 1.00 7.30 C +ATOM 2017 C ASN A 217 -19.089 8.067 -13.314 1.00 6.98 C +ATOM 2018 O ASN A 217 -20.239 8.185 -12.895 1.00 8.39 O +ATOM 2019 CB ASN A 217 -18.980 5.646 -13.423 1.00 9.01 C +ATOM 2020 CG ASN A 217 -18.290 4.439 -13.258 1.00 10.92 C +ATOM 2021 OD1 ASN A 217 -17.352 4.157 -14.055 1.00 16.58 O +ATOM 2022 ND2 ASN A 217 -18.648 3.648 -12.276 1.00 13.33 N +ATOM 2023 N GLU A 218 -18.560 8.866 -14.214 1.00 7.61 N +ATOM 2024 CA AGLU A 218 -19.309 9.997 -14.748 0.73 7.29 C +ATOM 2025 CA BGLU A 218 -19.168 10.083 -14.704 0.27 8.22 C +ATOM 2026 C GLU A 218 -19.051 10.133 -16.228 1.00 6.54 C +ATOM 2027 O GLU A 218 -17.906 10.173 -16.679 1.00 6.84 O +ATOM 2028 CB AGLU A 218 -18.960 11.269 -14.001 0.73 8.32 C +ATOM 2029 CB BGLU A 218 -18.441 11.299 -14.119 0.27 8.88 C +ATOM 2030 CG AGLU A 218 -19.859 12.365 -14.429 0.73 10.14 C +ATOM 2031 CG BGLU A 218 -19.124 12.516 -14.651 0.27 12.54 C +ATOM 2032 CD AGLU A 218 -20.063 13.475 -13.386 0.73 16.96 C +ATOM 2033 CD BGLU A 218 -18.961 13.686 -13.772 0.27 12.38 C +ATOM 2034 OE1AGLU A 218 -19.587 13.326 -12.217 0.73 20.29 O +ATOM 2035 OE1BGLU A 218 -18.144 13.611 -12.853 0.27 12.83 O +ATOM 2036 OE2AGLU A 218 -20.667 14.503 -13.761 0.73 15.81 O +ATOM 2037 OE2BGLU A 218 -19.652 14.699 -13.985 0.27 14.78 O +ATOM 2038 N GLY A 219 -20.130 10.210 -16.954 1.00 6.88 N +ATOM 2039 CA GLY A 219 -20.085 10.536 -18.372 1.00 7.23 C +ATOM 2040 C GLY A 219 -19.941 11.992 -18.611 1.00 6.69 C +ATOM 2041 O GLY A 219 -20.560 12.840 -17.967 1.00 8.54 O +ATOM 2042 N ARG A 220 -19.073 12.330 -19.559 1.00 5.97 N +ATOM 2043 CA ARG A 220 -18.789 13.704 -19.925 1.00 7.21 C +ATOM 2044 C ARG A 220 -18.809 13.817 -21.455 1.00 6.67 C +ATOM 2045 O ARG A 220 -18.330 12.907 -22.164 1.00 6.85 O +ATOM 2046 CB ARG A 220 -17.428 14.154 -19.412 1.00 8.82 C +ATOM 2047 CG ARG A 220 -17.342 14.117 -17.938 1.00 10.28 C +ATOM 2048 CD ARG A 220 -18.252 15.139 -17.226 1.00 14.14 C +ATOM 2049 NE ARG A 220 -17.847 15.361 -15.822 1.00 20.31 N +ATOM 2050 CZ ARG A 220 -18.378 16.268 -14.970 1.00 23.00 C +ATOM 2051 NH1 ARG A 220 -19.443 17.087 -15.269 1.00 21.01 N +ATOM 2052 NH2 ARG A 220 -17.884 16.350 -13.736 1.00 26.82 N +ATOM 2053 N HIS A 221 -19.323 14.938 -21.954 1.00 7.36 N +ATOM 2054 CA HIS A 221 -19.189 15.221 -23.368 1.00 6.62 C +ATOM 2055 C HIS A 221 -17.705 15.282 -23.723 1.00 7.23 C +ATOM 2056 O HIS A 221 -16.874 15.827 -22.987 1.00 8.60 O +ATOM 2057 CB HIS A 221 -19.861 16.541 -23.710 1.00 7.93 C +ATOM 2058 CG HIS A 221 -21.372 16.478 -23.642 1.00 8.15 C +ATOM 2059 ND1 HIS A 221 -22.128 16.121 -24.719 1.00 7.92 N +ATOM 2060 CD2 HIS A 221 -22.238 16.709 -22.629 1.00 8.51 C +ATOM 2061 CE1 HIS A 221 -23.383 16.119 -24.385 1.00 9.37 C +ATOM 2062 NE2 HIS A 221 -23.492 16.502 -23.121 1.00 9.37 N +ATOM 2063 N SER A 222 -17.396 14.792 -24.919 1.00 6.56 N +ATOM 2064 CA SER A 222 -16.067 14.923 -25.498 1.00 7.09 C +ATOM 2065 C SER A 222 -16.064 15.870 -26.680 1.00 7.94 C +ATOM 2066 O SER A 222 -15.015 16.082 -27.258 1.00 12.25 O +ATOM 2067 CB SER A 222 -15.504 13.523 -25.781 1.00 10.61 C +ATOM 2068 OG SER A 222 -16.307 12.940 -26.779 1.00 9.69 O +ATOM 2069 N THR A 223 -17.242 16.260 -27.183 1.00 6.51 N +ATOM 2070 CA THR A 223 -17.414 17.363 -28.142 1.00 6.41 C +ATOM 2071 C THR A 223 -18.414 18.378 -27.574 1.00 8.26 C +ATOM 2072 O THR A 223 -19.176 18.047 -26.652 1.00 11.23 O +ATOM 2073 CB THR A 223 -17.887 16.859 -29.508 1.00 6.54 C +ATOM 2074 OG1 THR A 223 -19.144 16.169 -29.365 1.00 6.70 O +ATOM 2075 CG2 THR A 223 -16.906 15.861 -30.120 1.00 7.34 C +ATOM 2076 N GLY A 224 -18.515 19.512 -28.228 1.00 7.77 N +ATOM 2077 CA GLY A 224 -19.509 20.513 -27.897 1.00 9.27 C +ATOM 2078 C GLY A 224 -19.017 21.696 -27.150 1.00 10.05 C +ATOM 2079 O GLY A 224 -19.798 22.594 -26.902 1.00 13.15 O +ATOM 2080 N GLY A 225 -17.735 21.720 -26.786 1.00 10.32 N +ATOM 2081 CA GLY A 225 -17.077 22.929 -26.250 1.00 11.99 C +ATOM 2082 C GLY A 225 -17.598 23.330 -24.928 1.00 11.10 C +ATOM 2083 O GLY A 225 -18.146 22.491 -24.145 1.00 11.03 O +ATOM 2084 N MET A 226 -17.372 24.583 -24.579 1.00 12.04 N +ATOM 2085 CA MET A 226 -17.758 25.093 -23.286 1.00 12.48 C +ATOM 2086 C MET A 226 -19.259 24.869 -22.923 1.00 15.48 C +ATOM 2087 O MET A 226 -19.580 24.578 -21.742 1.00 18.24 O +ATOM 2088 CB MET A 226 -17.387 26.561 -23.157 1.00 14.02 C +ATOM 2089 CG MET A 226 -15.889 26.898 -23.215 1.00 17.28 C +ATOM 2090 SD AMET A 226 -14.892 26.357 -21.878 0.73 12.22 S +ATOM 2091 SD BMET A 226 -15.185 27.683 -21.770 0.27 16.90 S +ATOM 2092 CE AMET A 226 -15.643 27.289 -20.429 0.73 9.79 C +ATOM 2093 CE BMET A 226 -15.542 26.525 -20.413 0.27 15.32 C +ATOM 2094 N ASP A 227 -20.130 24.955 -23.947 1.00 16.54 N +ATOM 2095 CA ASP A 227 -21.564 24.793 -23.724 1.00 19.27 C +ATOM 2096 C ASP A 227 -21.876 23.442 -23.085 1.00 14.87 C +ATOM 2097 O ASP A 227 -22.817 23.336 -22.341 1.00 17.82 O +ATOM 2098 CB ASP A 227 -22.374 25.082 -24.987 1.00 22.76 C +ATOM 2099 CG ASP A 227 -22.300 26.576 -25.357 1.00 31.23 C +ATOM 2100 OD1 ASP A 227 -21.919 27.384 -24.442 1.00 36.72 O +ATOM 2101 OD2 ASP A 227 -22.566 26.922 -26.552 1.00 37.28 O +ATOM 2102 N GLU A 228 -21.077 22.423 -23.454 1.00 14.06 N +ATOM 2103 CA GLU A 228 -21.356 21.049 -23.030 1.00 12.98 C +ATOM 2104 C GLU A 228 -20.448 20.605 -21.896 1.00 13.13 C +ATOM 2105 O GLU A 228 -20.680 19.532 -21.311 1.00 13.84 O +ATOM 2106 CB GLU A 228 -21.280 20.129 -24.240 1.00 12.94 C +ATOM 2107 CG GLU A 228 -22.270 20.423 -25.245 1.00 17.46 C +ATOM 2108 CD GLU A 228 -23.692 20.086 -24.816 1.00 21.01 C +ATOM 2109 OE1 GLU A 228 -23.878 19.132 -24.043 1.00 22.16 O +ATOM 2110 OE2 GLU A 228 -24.667 20.796 -25.172 1.00 29.03 O +ATOM 2111 N LEU A 229 -19.471 21.430 -21.572 1.00 15.69 N +ATOM 2112 CA LEU A 229 -18.669 21.251 -20.416 1.00 15.72 C +ATOM 2113 C LEU A 229 -19.583 21.287 -19.140 1.00 13.56 C +ATOM 2114 O LEU A 229 -20.458 22.162 -18.977 1.00 17.94 O +ATOM 2115 CB LEU A 229 -17.632 22.377 -20.418 1.00 16.05 C +ATOM 2116 CG LEU A 229 -16.504 22.266 -19.432 1.00 16.67 C +ATOM 2117 CD1 LEU A 229 -15.637 21.143 -19.810 1.00 17.20 C +ATOM 2118 CD2 LEU A 229 -15.665 23.470 -19.346 1.00 20.10 C +ATOM 2119 N TYR A 230 -19.405 20.277 -18.299 1.00 14.34 N +ATOM 2120 CA TYR A 230 -20.100 20.202 -17.039 1.00 14.44 C +ATOM 2121 C TYR A 230 -21.624 20.126 -17.219 1.00 15.59 C +ATOM 2122 O TYR A 230 -22.348 20.439 -16.266 1.00 18.73 O +ATOM 2123 CB TYR A 230 -19.748 21.408 -16.140 1.00 13.76 C +ATOM 2124 CG TYR A 230 -18.272 21.522 -15.883 1.00 13.48 C +ATOM 2125 CD1 TYR A 230 -17.633 22.755 -16.082 1.00 13.11 C +ATOM 2126 CD2 TYR A 230 -17.497 20.453 -15.377 1.00 13.08 C +ATOM 2127 CE1 TYR A 230 -16.292 22.930 -15.809 1.00 12.11 C +ATOM 2128 CE2 TYR A 230 -16.158 20.597 -15.123 1.00 13.52 C +ATOM 2129 CZ TYR A 230 -15.537 21.843 -15.379 1.00 11.33 C +ATOM 2130 OH TYR A 230 -14.213 21.988 -15.129 1.00 12.69 O +ATOM 2131 N LYS A 231 -22.155 19.704 -18.376 1.00 15.06 N +ATOM 2132 CA LYS A 231 -23.571 19.707 -18.619 1.00 15.70 C +ATOM 2133 C LYS A 231 -24.247 18.780 -17.592 1.00 16.10 C +ATOM 2134 O LYS A 231 -25.349 19.094 -17.126 1.00 19.64 O +ATOM 2135 CB LYS A 231 -23.869 19.245 -20.036 1.00 16.87 C +ATOM 2136 CG LYS A 231 -25.296 19.208 -20.400 1.00 20.22 C +ATOM 2137 CD LYS A 231 -26.044 20.573 -20.235 1.00 29.08 C +ATOM 2138 CE LYS A 231 -25.845 21.592 -21.392 1.00 32.43 C +ATOM 2139 NZ LYS A 231 -24.255 21.412 -21.916 0.00 30.21 N +ATOM 2140 OXT LYS A 231 -23.723 17.683 -17.321 1.00 17.97 O +HETATM 2141 NA NA A 232 -3.283 -20.145 -19.309 1.00 8.92 NA +HETATM 2142 C ACT A 233 -23.950 12.441 -27.310 1.00 8.47 C +HETATM 2143 O ACT A 233 -24.949 11.697 -27.370 1.00 8.87 O +HETATM 2144 OXT ACT A 233 -23.972 13.628 -27.704 1.00 9.86 O +HETATM 2145 CH3 ACT A 233 -22.662 11.929 -26.777 1.00 8.51 C +HETATM 2146 NA NA A 234 -28.831 8.367 -7.828 1.00 9.86 NA +HETATM 2147 NA NA A 235 -22.723 5.152 -3.252 1.00 8.29 NA +HETATM 2148 O HOH A 66 -29.061 11.676 -17.400 1.00 11.53 O +HETATM 2149 O AHOH A 68 -1.992 -6.103 -0.206 0.60 29.66 O +HETATM 2150 O BHOH A 68 -1.041 -7.315 -0.058 0.40 15.16 O +HETATM 2151 O HOH A 236 -39.930 -5.612 -14.237 1.00 11.76 O +HETATM 2152 O HOH A 237 8.656 -9.690 -14.805 1.00 25.81 O +HETATM 2153 O HOH A 238 -35.935 4.405 -28.524 1.00 36.22 O +HETATM 2154 O HOH A 239 -0.281 -16.667 -3.896 1.00 30.55 O +HETATM 2155 O HOH A 240 -28.490 -8.800 -0.955 1.00 21.16 O +HETATM 2156 O HOH A 241 -27.360 -8.445 1.525 1.00 23.38 O +HETATM 2157 O HOH A 242 -14.868 -22.805 -8.628 1.00 22.73 O +HETATM 2158 O HOH A 243 -13.092 -25.710 -5.101 1.00 36.02 O +HETATM 2159 O HOH A 244 -0.092 -20.183 -19.240 1.00 18.72 O +HETATM 2160 O HOH A 245 -35.020 7.326 -25.367 1.00 26.29 O +HETATM 2161 O HOH A 246 3.324 -17.456 -23.037 1.00 24.57 O +HETATM 2162 O HOH A 247 -8.572 -23.929 -4.723 1.00 40.43 O +HETATM 2163 O HOH A 248 -30.618 12.831 -12.835 1.00 42.36 O +HETATM 2164 O HOH A 249 -29.542 -8.145 -27.538 1.00 34.22 O +HETATM 2165 O HOH A 250 -32.927 5.162 -31.430 1.00 46.21 O +HETATM 2166 O HOH A 251 -5.617 -4.274 4.868 1.00 35.18 O +HETATM 2167 O HOH A 252 -25.495 -15.511 -17.613 1.00 30.50 O +HETATM 2168 O HOH A 253 -1.050 -8.752 -1.544 1.00 28.53 O +HETATM 2169 O AHOH A 254 -11.061 -14.742 -26.543 0.48 13.07 O +HETATM 2170 O BHOH A 254 -11.444 -13.494 -26.312 0.52 17.99 O +HETATM 2171 O HOH A 255 -0.244 -20.246 -8.977 1.00 23.84 O +HETATM 2172 O HOH A 256 2.271 -13.651 -3.549 1.00 36.09 O +HETATM 2173 O HOH A 257 -8.383 -3.196 4.611 1.00 20.20 O +HETATM 2174 O HOH A 258 -12.949 -24.085 -7.493 1.00 37.85 O +HETATM 2175 O AHOH A 259 -2.569 -20.819 -10.253 0.71 27.28 O +HETATM 2176 O BHOH A 259 -3.522 -20.525 -11.540 0.29 15.42 O +HETATM 2177 O HOH A 260 -1.739 -21.622 -12.566 1.00 46.73 O +HETATM 2178 O HOH A 261 0.100 -14.140 -24.688 1.00 24.62 O +HETATM 2179 O HOH A 262 -11.639 -22.947 0.372 1.00 29.62 O +HETATM 2180 O HOH A 263 -7.907 -22.594 1.642 1.00 40.29 O +HETATM 2181 O HOH A 264 -21.840 0.134 1.448 1.00 32.18 O +HETATM 2182 O HOH A 265 -23.734 -0.944 3.039 1.00 32.59 O +HETATM 2183 O HOH A 266 -37.679 -7.760 -17.664 1.00 31.02 O +HETATM 2184 O HOH A 267 11.476 -14.131 -13.060 1.00104.15 O +HETATM 2185 O HOH A 268 -27.796 -14.841 -11.459 1.00 31.99 O +HETATM 2186 O HOH A 269 -13.423 4.637 -28.493 1.00 18.42 O +HETATM 2187 O HOH A 270 -40.648 8.974 -13.448 1.00 37.11 O +HETATM 2188 O HOH A 271 -25.794 -13.499 -21.085 1.00 27.05 O +HETATM 2189 O AHOH A 272 -15.056 -11.040 -24.780 0.81 22.26 O +HETATM 2190 O BHOH A 272 -16.839 -12.583 -23.954 0.19 6.90 O +HETATM 2191 O HOH A 273 -15.644 -9.231 -26.364 1.00 31.02 O +HETATM 2192 O HOH A 274 -20.832 -23.741 -13.655 1.00 21.76 O +HETATM 2193 O HOH A 275 -9.986 -23.469 -2.134 1.00 27.36 O +HETATM 2194 O HOH A 276 -35.900 -6.544 -3.144 1.00 66.92 O +HETATM 2195 O HOH A 277 -9.806 7.669 -5.163 1.00 32.29 O +HETATM 2196 O HOH A 278 -7.484 3.432 -5.072 1.00 17.87 O +HETATM 2197 O HOH A 279 -19.064 0.245 -13.445 1.00 12.37 O +HETATM 2198 O HOH A 280 -21.856 14.425 -16.082 1.00 15.64 O +HETATM 2199 O HOH A 281 -15.729 13.479 -14.557 1.00 19.25 O +HETATM 2200 O HOH A 282 -17.626 19.771 -23.905 1.00 24.73 O +HETATM 2201 O HOH A 283 -15.907 25.982 -26.609 1.00 30.91 O +HETATM 2202 O HOH A 284 -7.407 0.669 -5.032 1.00 8.43 O +HETATM 2203 O HOH A 285 -3.582 -3.030 0.757 1.00 30.79 O +HETATM 2204 O HOH A 286 -19.285 9.069 -2.818 1.00 24.99 O +HETATM 2205 O HOH A 287 -8.108 2.655 -1.506 1.00 40.97 O +HETATM 2206 O HOH A 288 -5.725 -6.722 5.148 1.00 23.31 O +HETATM 2207 O HOH A 289 -11.838 -15.426 4.627 1.00 10.01 O +HETATM 2208 O HOH A 290 -14.824 -15.296 1.498 1.00 7.56 O +HETATM 2209 O HOH A 291 -6.591 -21.828 -3.493 1.00 19.62 O +HETATM 2210 O HOH A 292 -34.289 0.760 -4.753 1.00 8.93 O +HETATM 2211 O HOH A 293 -33.289 6.483 -16.103 1.00 16.25 O +HETATM 2212 O HOH A 294 -35.087 7.906 -10.399 1.00 16.79 O +HETATM 2213 O HOH A 295 -14.600 -19.590 0.342 1.00 8.23 O +HETATM 2214 O HOH A 296 -3.685 -19.586 -3.375 1.00 33.21 O +HETATM 2215 O HOH A 297 5.538 -6.097 -19.345 1.00 21.84 O +HETATM 2216 O HOH A 298 7.175 -11.725 -15.977 1.00 20.97 O +HETATM 2217 O HOH A 299 -5.384 5.532 -18.990 1.00 14.85 O +HETATM 2218 O HOH A 300 -8.174 5.247 -21.773 1.00 17.33 O +HETATM 2219 O HOH A 301 -22.208 -23.568 -4.371 1.00 25.43 O +HETATM 2220 O HOH A 302 9.155 -11.166 -11.375 1.00123.98 O +HETATM 2221 O HOH A 303 -7.547 7.098 -19.406 1.00 25.71 O +HETATM 2222 O HOH A 304 -24.514 14.183 -8.631 1.00 21.48 O +HETATM 2223 O HOH A 305 -9.605 8.447 -23.105 1.00 36.77 O +HETATM 2224 O HOH A 306 -34.817 4.679 -25.819 1.00 17.53 O +HETATM 2225 O HOH A 307 -15.511 9.806 -11.950 1.00 23.93 O +HETATM 2226 O HOH A 308 -41.837 1.903 -5.719 1.00 22.16 O +HETATM 2227 O HOH A 309 -26.756 13.553 -10.022 1.00 24.06 O +HETATM 2228 O HOH A 310 -33.387 -9.494 -6.174 1.00 20.45 O +HETATM 2229 O HOH A 311 -33.111 -3.685 -23.081 1.00 16.11 O +HETATM 2230 O HOH A 312 -28.485 9.823 -29.608 1.00 24.22 O +HETATM 2231 O HOH A 313 -27.886 -8.286 -25.191 1.00 17.84 O +HETATM 2232 O HOH A 314 -30.281 4.223 -31.220 1.00 25.32 O +HETATM 2233 O HOH A 315 -37.603 1.746 -17.984 1.00 32.60 O +HETATM 2234 O HOH A 316 -37.874 6.704 -8.777 1.00 22.30 O +HETATM 2235 O HOH A 317 -36.418 2.386 -21.774 1.00 19.57 O +HETATM 2236 O HOH A 318 5.247 0.395 -2.821 1.00 19.13 O +HETATM 2237 O HOH A 319 5.290 4.722 -10.120 1.00 24.19 O +HETATM 2238 O HOH A 320 -30.260 -4.099 -28.654 1.00 22.50 O +HETATM 2239 O HOH A 321 -1.414 2.248 -4.797 1.00 25.81 O +HETATM 2240 O HOH A 322 -7.443 1.525 -26.281 1.00 29.95 O +HETATM 2241 O HOH A 323 -40.084 4.853 -8.229 1.00 29.64 O +HETATM 2242 O HOH A 324 -22.332 -7.548 -25.677 1.00 23.12 O +HETATM 2243 O HOH A 325 -23.041 -14.368 -17.556 1.00 15.70 O +HETATM 2244 O HOH A 326 -23.243 -16.399 -21.080 1.00 25.41 O +HETATM 2245 O HOH A 327 -32.741 -11.641 -6.015 1.00 30.66 O +HETATM 2246 O HOH A 328 -32.700 -9.841 -1.254 1.00 29.54 O +HETATM 2247 O HOH A 329 -41.961 6.723 -20.002 1.00 40.09 O +HETATM 2248 O HOH A 330 -3.180 1.313 -28.499 1.00 32.31 O +HETATM 2249 O HOH A 331 -16.197 -4.977 -30.868 1.00 31.58 O +HETATM 2250 O HOH A 332 -11.904 13.578 -25.124 1.00 64.94 O +HETATM 2251 O HOH A 333 -3.038 -0.522 -2.547 1.00 37.37 O +HETATM 2252 O HOH A 334 -19.419 25.591 -26.671 1.00 34.18 O +HETATM 2253 O HOH A 335 -3.285 6.544 -20.353 1.00 39.08 O +HETATM 2254 O HOH A 336 2.477 -3.320 -24.723 1.00 44.28 O +HETATM 2255 O HOH A 337 -2.442 -2.962 -1.947 1.00 32.75 O +HETATM 2256 O HOH A 338 -23.426 22.665 -15.378 1.00 38.85 O +HETATM 2257 O HOH A 339 -18.101 -1.395 5.274 1.00 81.34 O +HETATM 2258 O HOH A 340 -0.882 -0.005 -25.644 1.00 66.75 O +HETATM 2259 O HOH A 341 -19.714 -4.921 -33.576 1.00 36.14 O +HETATM 2260 O HOH A 342 -21.258 -22.914 -10.302 1.00 37.16 O +HETATM 2261 O HOH A 343 -25.553 -5.141 -32.046 1.00 34.83 O +HETATM 2262 O HOH A 344 -30.939 -12.618 -17.576 1.00 36.00 O +HETATM 2263 O HOH A 345 -13.616 -26.166 -10.245 1.00 42.64 O +HETATM 2264 O HOH A 346 -31.017 13.065 -15.984 1.00 73.41 O +HETATM 2265 O HOH A 347 -29.231 13.534 -27.292 1.00 31.28 O +HETATM 2266 O HOH A 348 -24.994 -9.391 -26.548 1.00117.87 O +HETATM 2267 O HOH A 349 -29.335 -13.629 -7.225 1.00 36.38 O +HETATM 2268 O HOH A 350 11.115 -11.183 -13.813 1.00 63.66 O +HETATM 2269 O HOH A 351 7.090 -13.932 -19.932 1.00 51.16 O +HETATM 2270 O HOH A 352 -11.638 9.314 -29.428 1.00 32.17 O +HETATM 2271 O HOH A 353 -3.985 -22.243 0.871 1.00 40.34 O +HETATM 2272 O HOH A 354 -2.431 -20.875 -0.874 1.00 41.63 O +HETATM 2273 O AHOH A 355 -1.961 -18.972 0.725 0.72 24.90 O +HETATM 2274 O BHOH A 355 -2.833 -17.504 1.639 0.28 16.90 O +HETATM 2275 O HOH A 356 -10.182 -21.643 2.300 1.00 29.29 O +HETATM 2276 O HOH A 357 -10.839 -19.100 2.173 1.00 38.74 O +HETATM 2277 O HOH A 358 -35.208 -9.492 -22.582 1.00 34.55 O +HETATM 2278 O HOH A 359 -36.376 12.531 -6.392 1.00 37.56 O +HETATM 2279 O HOH A 360 -10.236 -27.199 -10.987 1.00 39.34 O +HETATM 2280 O HOH A 361 4.087 7.042 -17.154 1.00 48.01 O +HETATM 2281 O HOH A 362 -5.025 -17.801 6.204 1.00 49.72 O +HETATM 2282 O HOH A 363 -4.887 -14.853 5.766 1.00 27.44 O +HETATM 2283 O HOH A 364 -3.826 -13.213 7.939 1.00 50.75 O +HETATM 2284 O HOH A 365 -35.009 -10.972 -13.471 0.40 19.52 O +HETATM 2285 O HOH A 366 -29.586 -1.066 -30.953 1.00 38.05 O +HETATM 2286 O HOH A 367 7.161 -12.424 -5.872 1.00 43.00 O +HETATM 2287 O HOH A 368 -29.519 -12.943 -2.053 1.00 58.52 O +HETATM 2288 O HOH A 369 -36.104 -2.509 -2.586 1.00 36.04 O +HETATM 2289 O HOH A 370 -16.059 -4.723 -28.366 1.00 26.94 O +HETATM 2290 O AHOH A 371 -12.719 -5.237 -31.375 0.50 25.95 O +HETATM 2291 O BHOH A 371 -11.779 -4.027 -32.476 0.50 20.64 O +HETATM 2292 O HOH A 372 -25.012 -16.486 -6.454 1.00 43.07 O +HETATM 2293 O HOH A 373 4.222 -0.777 -22.591 1.00 42.79 O +HETATM 2294 O HOH A 374 -29.017 17.816 -27.240 1.00 44.65 O +HETATM 2295 O HOH A 375 -30.797 13.552 -25.826 1.00 33.72 O +HETATM 2296 O HOH A 376 -12.049 10.113 -12.323 1.00 37.25 O +HETATM 2297 O HOH A 377 -21.175 -25.517 -9.359 1.00 61.28 O +HETATM 2298 O HOH A 378 -2.882 7.194 -8.202 1.00 38.93 O +HETATM 2299 O HOH A 379 -28.709 16.383 -15.561 1.00 41.65 O +HETATM 2300 O HOH A 380 3.761 -17.924 -19.476 1.00 43.33 O +HETATM 2301 O HOH A 381 -40.341 -2.869 -20.244 1.00148.06 O +HETATM 2302 O HOH A 382 -33.141 11.258 -26.717 1.00 45.25 O +HETATM 2303 O HOH A 383 -32.887 11.691 -13.536 1.00 64.93 O +HETATM 2304 O HOH A 384 -21.168 16.076 -11.761 1.00 80.05 O +HETATM 2305 O HOH A 385 -39.253 8.980 -10.967 1.00 40.42 O +HETATM 2306 O HOH A 386 -31.513 -13.905 -14.765 1.00 52.98 O +HETATM 2307 O HOH A 387 -14.685 -3.424 5.993 1.00 37.94 O +HETATM 2308 O HOH A 388 -10.164 -5.497 6.448 1.00 90.10 O +HETATM 2309 O HOH A 389 -35.070 8.009 -28.334 1.00 62.88 O +HETATM 2310 O AHOH A 390 2.422 1.599 -5.549 0.55 25.23 O +HETATM 2311 O BHOH A 390 1.364 2.705 -5.292 0.45 23.01 O +HETATM 2312 O HOH A 391 -37.401 -1.084 -26.862 1.00 40.06 O +HETATM 2313 O HOH A 392 -24.003 -20.282 -11.989 1.00 45.55 O +HETATM 2314 O HOH A 393 7.016 -10.784 -19.203 1.00 41.05 O +HETATM 2315 O HOH A 394 -10.147 12.042 -21.368 1.00 38.06 O +HETATM 2316 O HOH A 395 -35.734 -1.620 -22.410 1.00 25.28 O +HETATM 2317 O HOH A 396 -6.523 -7.639 7.544 1.00 63.80 O +HETATM 2318 O HOH A 397 -45.214 6.147 -20.499 1.00 52.81 O +HETATM 2319 O AHOH A 398 -18.137 -0.438 -38.038 0.68 15.91 O +HETATM 2320 O BHOH A 398 -16.536 0.039 -37.449 0.32 9.45 O +HETATM 2321 O HOH A 399 -25.100 18.917 -29.473 1.00 50.55 O +HETATM 2322 O HOH A 400 -5.872 -25.143 -10.034 1.00 39.49 O +HETATM 2323 O HOH A 401 -30.951 -7.033 -0.379 1.00 26.50 O +HETATM 2324 O HOH A 402 7.446 -16.131 -16.008 1.00 36.96 O +HETATM 2325 O HOH A 403 5.504 -4.445 -8.287 1.00 10.51 O +HETATM 2326 O HOH A 404 -34.391 10.862 -20.045 1.00 48.97 O +HETATM 2327 O HOH A 405 -31.813 16.785 -22.522 1.00 46.84 O +HETATM 2328 O HOH A 406 -29.917 18.994 -21.282 1.00 61.84 O +HETATM 2329 O HOH A 407 -33.415 16.562 -17.403 1.00109.20 O +HETATM 2330 O HOH A 408 -14.985 16.139 -15.371 1.00 48.67 O +HETATM 2331 O AHOH A 409 -30.519 -3.315 -32.758 0.50 27.77 O +HETATM 2332 O BHOH A 409 -29.081 -4.696 -33.069 0.50 33.58 O +HETATM 2333 O HOH A 410 -2.074 -4.280 2.116 1.00 39.34 O +HETATM 2334 O HOH A 411 2.251 -20.219 -15.851 1.00 35.86 O +HETATM 2335 O HOH A 412 5.139 -10.651 -4.745 1.00 50.81 O +HETATM 2336 O HOH A 413 -38.488 2.797 -20.368 1.00 40.59 O +HETATM 2337 O HOH A 414 -5.523 6.260 -7.840 1.00 48.19 O +HETATM 2338 O HOH A 415 -16.332 -0.682 -19.629 0.26 9.52 O +HETATM 2339 O HOH A 416 -21.550 -18.718 -14.220 0.63 23.68 O +HETATM 2340 O AHOH A 417 6.889 -4.827 -10.629 0.68 6.48 O +HETATM 2341 O BHOH A 417 6.381 -4.581 -9.186 0.32 12.28 O +HETATM 2342 O AHOH A 418 2.687 3.313 -9.727 0.47 10.88 O +HETATM 2343 O BHOH A 418 3.229 2.222 -9.052 0.19 7.88 O +HETATM 2344 O CHOH A 418 3.042 2.270 -7.361 0.34 8.38 O +HETATM 2345 O HOH A 419 -17.910 -9.476 -27.985 1.00 36.04 O +HETATM 2346 O AHOH A 420 -11.103 3.025 -19.497 0.57 15.90 O +HETATM 2347 O BHOH A 420 -10.468 3.527 -17.521 0.43104.47 O +HETATM 2348 O HOH A 421 -2.595 6.921 -15.489 1.00 25.16 O +HETATM 2349 O AHOH A 422 -5.596 3.022 -7.031 0.66 15.76 O +HETATM 2350 O BHOH A 422 -7.201 3.081 -7.249 0.21 11.71 O +HETATM 2351 O CHOH A 422 -4.415 2.587 -6.026 0.13 9.01 O +HETATM 2352 O AHOH A 423 -8.228 4.451 -8.414 0.83 25.03 O +HETATM 2353 O BHOH A 423 -8.991 4.690 -9.940 0.17 8.43 O +HETATM 2354 O AHOH A 424 -10.051 3.398 -11.998 0.45 8.73 O +HETATM 2355 O BHOH A 424 -9.515 3.507 -11.194 0.55 15.31 O +HETATM 2356 O HOH A 425 0.892 -5.920 -4.079 1.00 21.00 O +HETATM 2357 O HOH A 426 -1.434 -7.794 -6.460 1.00 7.37 O +HETATM 2358 O HOH A 427 -5.290 -22.885 -1.606 1.00 58.66 O +HETATM 2359 O AHOH A 428 -5.250 -17.831 3.432 0.68 22.14 O +HETATM 2360 O BHOH A 428 -3.476 -18.964 3.154 0.32 16.86 O +HETATM 2361 O AHOH A 429 -9.403 -17.257 3.949 0.65 22.05 O +HETATM 2362 O BHOH A 429 -9.212 -15.929 5.384 0.23 14.54 O +HETATM 2363 O CHOH A 429 -8.689 -18.543 2.678 0.12 8.68 O +HETATM 2364 O AHOH A 430 -9.090 -0.868 -26.764 0.60 9.23 O +HETATM 2365 O BHOH A 430 -8.208 -0.565 -26.202 0.40 11.23 O +HETATM 2366 O HOH A 431 -10.126 -1.260 -29.322 1.00 21.99 O +HETATM 2367 O HOH A 432 -29.400 -1.688 -28.778 1.00 28.61 O +HETATM 2368 O AHOH A 433 -30.474 0.509 -29.982 0.59 15.06 O +HETATM 2369 O BHOH A 433 -30.673 1.380 -30.884 0.41 20.12 O +HETATM 2370 O AHOH A 434 -26.114 1.504 -34.663 0.53 12.37 O +HETATM 2371 O BHOH A 434 -24.662 1.635 -34.474 0.47 17.93 O +HETATM 2372 O AHOH A 435 -28.756 0.972 -34.227 0.80 28.96 O +HETATM 2373 O BHOH A 435 -30.497 1.194 -32.134 0.20 61.90 O +HETATM 2374 O HOH A 436 -39.722 -5.830 -23.931 1.00 50.65 O +HETATM 2375 O AHOH A 437 -32.466 10.071 -22.810 0.57 23.03 O +HETATM 2376 O BHOH A 437 -32.903 8.896 -25.212 0.43 24.16 O +HETATM 2377 O HOH A 438 -13.230 10.573 -9.251 1.00 51.23 O +HETATM 2378 O AHOH A 439 -21.743 -2.245 -0.678 0.58 9.26 O +HETATM 2379 O BHOH A 439 -21.140 -1.830 0.199 0.42 18.63 O +HETATM 2380 O AHOH A 440 -32.478 13.827 -6.058 0.64 18.20 O +HETATM 2381 O BHOH A 440 -33.538 14.148 -7.116 0.36 18.85 O +HETATM 2382 O AHOH A 441 -20.691 -7.306 -10.445 0.84 8.22 O +HETATM 2383 O BHOH A 441 -20.706 -5.536 -9.064 0.16 7.49 O +HETATM 2384 O HOH A 442 -20.595 -6.989 -13.179 1.00 7.13 O +HETATM 2385 O AHOH A 443 -23.325 -12.174 -21.625 0.32 80.42 O +HETATM 2386 O BHOH A 443 -22.460 -11.241 -22.490 0.20 10.53 O +HETATM 2387 O CHOH A 443 -23.173 -13.310 -20.342 0.27 9.10 O +HETATM 2388 O DHOH A 443 -22.143 -14.300 -19.847 0.20 6.33 O +HETATM 2389 O HOH A 444 -23.384 -11.752 -24.361 1.00 35.91 O +HETATM 2390 O HOH A 445 -24.707 -13.401 -25.454 1.00 37.39 O +HETATM 2391 O HOH A 446 -23.889 -11.575 -27.168 1.00 45.45 O +HETATM 2392 O HOH A 447 -27.373 0.071 3.162 1.00 10.85 O +HETATM 2393 O HOH A 448 -24.891 3.261 0.607 1.00 9.89 O +HETATM 2394 O HOH A 449 -27.076 -4.465 -1.147 1.00 7.53 O +HETATM 2395 O HOH A 450 -24.299 -3.321 -0.358 1.00 14.79 O +HETATM 2396 O HOH A 451 -28.063 -6.571 -2.634 1.00 8.27 O +HETATM 2397 O HOH A 452 -24.911 -13.136 -5.348 1.00 24.61 O +HETATM 2398 O HOH A 453 -34.157 -5.081 -1.875 1.00 21.55 O +HETATM 2399 O HOH A 454 -21.649 -16.250 -13.014 1.00 14.46 O +HETATM 2400 O HOH A 455 -7.893 -19.821 -16.987 1.00 6.90 O +HETATM 2401 O HOH A 456 1.717 -18.784 -17.871 1.00 24.91 O +HETATM 2402 O HOH A 457 5.441 -18.103 -17.053 1.00 23.20 O +HETATM 2403 O HOH A 458 -8.759 -24.897 -10.056 1.00 16.11 O +HETATM 2404 O HOH A 459 -15.008 -21.637 -11.343 1.00 14.80 O +HETATM 2405 O HOH A 460 -19.253 -3.149 -17.602 1.00 9.92 O +HETATM 2406 O HOH A 461 2.816 -17.899 -10.120 1.00 29.42 O +HETATM 2407 O HOH A 462 -20.519 4.150 -10.171 1.00 11.12 O +HETATM 2408 O HOH A 463 -19.560 13.973 -26.422 1.00 7.76 O +HETATM 2409 O HOH A 464 -1.953 -9.328 -24.412 1.00 11.59 O +HETATM 2410 O HOH A 465 1.260 -10.471 -15.286 1.00 7.75 O +HETATM 2411 O HOH A 466 1.456 -12.725 -13.858 1.00 6.89 O +HETATM 2412 O HOH A 467 -8.509 -14.643 -2.308 1.00 7.84 O +HETATM 2413 O HOH A 468 -8.748 -12.591 -4.103 1.00 20.42 O +HETATM 2414 O HOH A 469 -5.111 -13.645 -2.681 1.00 9.73 O +HETATM 2415 O HOH A 470 -5.915 -11.693 -4.482 1.00 16.88 O +HETATM 2416 O HOH A 471 -23.397 -4.218 -15.422 1.00 7.58 O +HETATM 2417 O HOH A 472 -7.219 -13.329 5.311 1.00 16.81 O +HETATM 2418 O HOH A 473 -14.867 10.489 -26.640 1.00 11.19 O +HETATM 2419 O HOH A 474 -1.232 -3.973 -23.372 1.00 13.61 O +HETATM 2420 O HOH A 475 -2.357 -11.190 0.091 1.00 18.88 O +HETATM 2421 O HOH A 476 -4.640 -6.913 -6.354 1.00 7.01 O +HETATM 2422 O HOH A 477 -3.264 -4.983 -4.298 1.00 13.44 O +HETATM 2423 O HOH A 478 -8.129 0.049 -7.701 1.00 6.03 O +HETATM 2424 O HOH A 479 -24.943 5.706 -22.725 1.00 7.19 O +HETATM 2425 O HOH A 480 -29.622 11.178 -20.044 1.00 13.62 O +HETATM 2426 O HOH A 481 -8.704 -2.690 -7.911 1.00 6.17 O +HETATM 2427 O HOH A 482 -33.022 -1.046 -0.311 1.00 9.06 O +HETATM 2428 O AHOH A 483 -33.917 -1.124 -2.863 0.58 10.11 O +HETATM 2429 O BHOH A 483 -33.843 -2.455 -2.652 0.42 15.59 O +HETATM 2430 O HOH A 484 -9.877 -23.941 -7.554 1.00 20.12 O +HETATM 2431 O HOH A 485 -20.691 -19.364 -4.995 1.00 8.88 O +HETATM 2432 O HOH A 486 -24.660 -19.799 -3.699 1.00 22.89 O +HETATM 2433 O HOH A 487 -27.555 9.052 0.578 1.00 12.13 O +HETATM 2434 O HOH A 488 -22.301 -11.056 2.168 1.00 12.02 O +HETATM 2435 O HOH A 489 -29.557 10.951 -7.215 1.00 8.40 O +HETATM 2436 O HOH A 490 -29.394 14.549 -6.474 1.00 46.96 O +HETATM 2437 O HOH A 491 -17.558 -8.837 1.664 1.00 9.11 O +HETATM 2438 O HOH A 492 -2.741 -16.265 -2.658 1.00 31.65 O +HETATM 2439 O HOH A 493 1.447 -9.764 -2.468 1.00 25.71 O +HETATM 2440 O HOH A 494 -5.441 -3.289 -4.833 1.00 9.94 O +HETATM 2441 O HOH A 495 0.077 -14.123 -1.473 1.00 29.77 O +HETATM 2442 O AHOH A 496 -20.996 4.655 -20.206 0.79 15.32 O +HETATM 2443 O BHOH A 496 -20.397 4.058 -19.319 0.21 9.34 O +HETATM 2444 O AHOH A 497 -14.936 2.603 -17.378 0.50 18.21 O +HETATM 2445 O BHOH A 497 -16.331 3.476 -17.693 0.25 15.04 O +HETATM 2446 O CHOH A 497 -14.742 4.520 -17.515 0.25 15.57 O +HETATM 2447 O HOH A 498 -12.824 14.397 -27.930 1.00 21.92 O +HETATM 2448 O HOH A 499 -21.604 17.334 -29.025 1.00 9.88 O +HETATM 2449 O HOH A 500 -27.505 17.524 -17.445 1.00 17.97 O +HETATM 2450 O HOH A 501 -12.692 -19.576 -17.107 1.00 13.37 O +HETATM 2451 O HOH A 502 0.469 -17.691 -8.129 1.00 18.79 O +HETATM 2452 O HOH A 503 2.572 -14.079 -21.344 1.00 11.25 O +HETATM 2453 O HOH A 504 -8.466 -15.674 -21.809 1.00 9.44 O +HETATM 2454 O HOH A 505 -28.573 -11.067 -14.712 1.00 11.35 O +HETATM 2455 O AHOH A 506 -33.180 -10.413 -18.519 0.68 25.05 O +HETATM 2456 O BHOH A 506 -32.405 -11.600 -19.076 0.32 21.12 O +HETATM 2457 O HOH A 507 -34.648 -10.821 -16.253 1.00 55.62 O +HETATM 2458 O HOH A 508 -37.298 -9.555 -19.067 1.00 39.40 O +HETATM 2459 O HOH A 509 -32.445 -1.948 -4.969 1.00 7.68 O +HETATM 2460 O HOH A 510 -13.115 -23.542 -17.230 1.00 22.99 O +HETATM 2461 O HOH A 511 -22.416 -21.753 -7.709 1.00 32.34 O +HETATM 2462 O HOH A 512 -25.479 -14.855 -1.858 1.00 27.48 O +HETATM 2463 O HOH A 513 -25.364 -12.277 -2.792 1.00 19.86 O +HETATM 2464 O HOH A 514 -23.093 9.949 -4.458 1.00 10.52 O +HETATM 2465 O HOH A 515 -35.850 7.303 -6.784 1.00 12.66 O +HETATM 2466 O HOH A 516 -4.600 -9.167 -4.509 1.00 10.22 O +HETATM 2467 O HOH A 517 -24.990 -2.065 -14.410 1.00 7.83 O +HETATM 2468 O AHOH A 518 -26.012 -13.538 -9.985 0.48 10.95 O +HETATM 2469 O BHOH A 518 -26.836 -12.806 -7.751 0.12 8.74 O +HETATM 2470 O CHOH A 518 -26.065 -12.684 -9.114 0.40 13.66 O +HETATM 2471 O HOH A 519 1.068 -15.133 -5.511 1.00 28.88 O +HETATM 2472 O HOH A 520 8.771 -6.214 -9.142 1.00 10.41 O +HETATM 2473 O HOH A 521 10.197 -8.834 -10.888 1.00 10.91 O +HETATM 2474 O AHOH A 522 6.963 -8.922 -12.577 0.68 16.23 O +HETATM 2475 O BHOH A 522 6.482 -9.584 -11.364 0.32 14.57 O +HETATM 2476 O HOH A 523 11.747 -0.723 -8.929 1.00 7.69 O +HETATM 2477 O HOH A 524 -2.984 -8.170 2.337 1.00 18.27 O +HETATM 2478 O HOH A 525 -5.388 7.947 -10.689 1.00 20.67 O +HETATM 2479 O AHOH A 526 -5.273 8.687 -14.576 0.67 31.14 O +HETATM 2480 O BHOH A 526 -4.342 9.423 -13.564 0.33 34.23 O +HETATM 2481 O AHOH A 527 -5.034 5.614 -16.310 0.79 12.98 O +HETATM 2482 O BHOH A 527 -6.029 4.789 -17.451 0.21 13.17 O +HETATM 2483 O HOH A 528 -13.793 -0.929 -22.389 1.00 8.26 O +HETATM 2484 O HOH A 529 10.785 -0.963 -4.829 1.00 17.48 O +HETATM 2485 O AHOH A 530 -7.133 -10.153 7.496 0.71 19.65 O +HETATM 2486 O BHOH A 530 -7.536 -11.703 7.398 0.29 16.30 O +HETATM 2487 O HOH A 531 -16.486 0.659 -0.361 1.00 11.80 O +HETATM 2488 O AHOH A 532 -22.491 2.963 -0.849 0.60 11.75 O +HETATM 2489 O BHOH A 532 -22.274 2.740 0.488 0.40 15.45 O +HETATM 2490 O HOH A 533 -21.845 15.300 -27.269 1.00 8.24 O +HETATM 2491 O HOH A 534 -30.573 12.165 -23.551 1.00 23.06 O +HETATM 2492 O HOH A 535 -12.821 -20.998 -1.288 1.00 12.46 O +HETATM 2493 O HOH A 536 -35.790 -0.820 -6.490 1.00 7.19 O +HETATM 2494 O HOH A 537 -37.637 -4.504 -3.804 1.00 22.75 O +HETATM 2495 O HOH A 538 -6.255 3.166 -15.460 1.00 10.65 O +HETATM 2496 O HOH A 539 8.029 -2.430 -11.240 1.00 9.55 O +HETATM 2497 O AHOH A 540 5.854 1.452 -15.868 0.78 26.43 O +HETATM 2498 O BHOH A 540 4.696 2.443 -16.326 0.22 63.84 O +HETATM 2499 O AHOH A 541 4.695 4.341 -15.054 0.77 14.01 O +HETATM 2500 O BHOH A 541 4.696 5.981 -12.794 0.23 18.11 O +HETATM 2501 O HOH A 542 -41.719 7.191 -9.957 1.00 42.95 O +HETATM 2502 O HOH A 543 -17.259 -23.602 -8.765 1.00 44.99 O +HETATM 2503 O HOH A 544 -19.924 10.930 -10.093 1.00 33.90 O +HETATM 2504 O HOH A 545 -30.852 12.865 -4.844 1.00 27.24 O +HETATM 2505 O HOH A 546 -22.217 12.859 -8.165 1.00 19.55 O +HETATM 2506 O HOH A 547 -25.656 4.533 -16.329 1.00 7.81 O +HETATM 2507 O HOH A 548 -25.465 4.191 -20.403 1.00 6.37 O +HETATM 2508 O HOH A 549 -26.530 14.517 -14.566 1.00 20.10 O +HETATM 2509 O AHOH A 550 -27.756 12.417 -13.216 0.85 12.98 O +HETATM 2510 O BHOH A 550 -29.030 12.475 -13.686 0.15 9.13 O +HETATM 2511 O HOH A 551 -32.276 12.294 -10.794 1.00 49.60 O +HETATM 2512 O HOH A 552 -34.243 10.431 -10.719 1.00 29.49 O +HETATM 2513 O HOH A 553 5.447 -9.868 -16.804 1.00 14.50 O +HETATM 2514 O HOH A 554 -28.246 7.022 -31.949 1.00 22.43 O +HETATM 2515 O HOH A 555 4.362 -16.012 -20.985 1.00 29.40 O +HETATM 2516 O HOH A 556 -24.787 13.628 -4.287 1.00 28.74 O +HETATM 2517 O HOH A 557 -24.755 -7.646 1.778 1.00 16.88 O +HETATM 2518 O AHOH A 558 -24.201 -4.927 2.038 0.55 20.41 O +HETATM 2519 O BHOH A 558 -25.416 -5.080 0.919 0.45 9.87 O +HETATM 2520 O HOH A 559 -23.189 3.802 -18.771 1.00 7.15 O +HETATM 2521 O HOH A 560 -29.201 9.121 -16.445 1.00 9.25 O +HETATM 2522 O HOH A 561 -27.346 10.061 -14.509 1.00 9.92 O +HETATM 2523 O HOH A 562 -31.200 8.926 -20.628 1.00 16.74 O +HETATM 2524 O HOH A 563 -32.751 7.317 -19.077 1.00 84.08 O +HETATM 2525 O HOH A 564 5.690 -11.942 -21.334 1.00 37.63 O +HETATM 2526 O HOH A 565 -12.550 -22.011 -21.745 1.00 19.07 O +HETATM 2527 O HOH A 566 0.845 6.293 -9.558 1.00 53.39 O +HETATM 2528 O HOH A 567 3.993 0.033 -18.519 1.00 22.05 O +HETATM 2529 O HOH A 568 -15.445 8.196 -27.975 1.00 9.39 O +HETATM 2530 O HOH A 569 5.068 -2.972 -16.456 1.00 11.26 O +HETATM 2531 O HOH A 570 -14.665 14.461 -21.811 1.00 20.59 O +HETATM 2532 O AHOH A 571 -13.997 14.820 -19.069 0.43 12.69 O +HETATM 2533 O BHOH A 571 -13.758 13.831 -19.887 0.26 12.63 O +HETATM 2534 O CHOH A 571 -12.534 12.348 -20.154 0.31 17.83 O +HETATM 2535 O AHOH A 572 -11.295 9.347 -14.260 0.64 17.70 O +HETATM 2536 O BHOH A 572 -10.208 10.310 -16.378 0.36 23.20 O +HETATM 2537 O HOH A 573 -14.496 -0.645 2.871 1.00 14.55 O +HETATM 2538 O AHOH A 574 -13.315 -6.128 3.339 0.47 13.34 O +HETATM 2539 O BHOH A 574 -12.244 -6.477 4.065 0.22 13.54 O +HETATM 2540 O CHOH A 574 -14.775 -6.098 4.615 0.20 10.88 O +HETATM 2541 O DHOH A 574 -11.872 -6.888 5.003 0.11 8.97 O +HETATM 2542 O HOH A 575 -16.560 -6.804 3.410 1.00 21.44 O +HETATM 2543 O HOH A 576 -5.916 -3.733 -2.168 1.00 11.53 O +HETATM 2544 O HOH A 577 -18.952 -4.695 5.664 1.00101.38 O +HETATM 2545 O HOH A 578 -20.147 17.001 -20.059 1.00 11.43 O +HETATM 2546 O HOH A 579 -32.395 12.689 -19.800 1.00 40.76 O +HETATM 2547 O HOH A 580 -34.223 -8.150 -16.063 1.00 16.54 O +HETATM 2548 O AHOH A 581 -36.770 -7.663 -14.986 0.44 45.16 O +HETATM 2549 O BHOH A 581 -35.975 -8.859 -15.391 0.56 23.28 O +HETATM 2550 O HOH A 582 -37.956 -6.796 -12.727 1.00 11.36 O +HETATM 2551 O HOH A 583 -10.233 2.763 2.765 1.00 36.00 O +HETATM 2552 O HOH A 584 -16.895 18.006 -21.439 1.00 36.48 O +HETATM 2553 O HOH A 585 -24.180 15.557 -15.588 1.00 18.17 O +HETATM 2554 O HOH A 586 8.537 -7.349 -5.237 1.00 24.86 O +HETATM 2555 O HOH A 587 6.192 -6.284 -5.846 1.00 35.80 O +HETATM 2556 O HOH A 588 1.855 -19.777 -11.466 1.00 42.25 O +HETATM 2557 O HOH A 589 0.691 -19.687 -13.353 1.00 24.70 O +HETATM 2558 O HOH A 590 -23.760 16.776 -30.701 1.00 18.26 O +HETATM 2559 O HOH A 591 -21.781 -2.522 -16.805 1.00 8.27 O +HETATM 2560 O HOH A 592 -37.748 -5.383 -10.364 1.00 8.67 O +HETATM 2561 O HOH A 593 -15.030 -0.819 -33.015 1.00 17.70 O +HETATM 2562 O HOH A 594 -14.549 -6.759 -26.749 1.00 16.24 O +HETATM 2563 O HOH A 595 -16.627 -6.856 -27.800 1.00 31.91 O +HETATM 2564 O HOH A 596 -13.196 6.543 -6.567 1.00 15.25 O +HETATM 2565 O HOH A 597 -12.518 5.566 -2.075 1.00 22.14 O +HETATM 2566 O HOH A 598 -17.664 18.177 -18.905 1.00 20.15 O +HETATM 2567 O HOH A 599 -27.329 11.978 -28.582 1.00 15.65 O +HETATM 2568 O HOH A 600 -4.594 -22.187 -18.263 1.00 55.46 O +HETATM 2569 O AHOH A 601 -14.941 -25.499 -12.235 0.55 25.51 O +HETATM 2570 O BHOH A 601 -13.153 -25.282 -12.683 0.45 21.68 O +HETATM 2571 O HOH A 602 -24.569 14.042 -30.423 1.00 14.70 O +HETATM 2572 O HOH A 603 -20.613 -9.850 0.050 1.00 10.97 O +HETATM 2573 O HOH A 604 -21.459 12.026 -5.340 1.00 19.71 O +HETATM 2574 O HOH A 605 -31.750 8.499 -17.213 1.00 17.62 O +HETATM 2575 O HOH A 606 10.692 -2.786 -10.608 1.00 9.64 O +HETATM 2576 O HOH A 607 -2.356 -7.789 -3.774 1.00 12.08 O +HETATM 2577 O HOH A 608 8.895 -2.940 -14.010 1.00 12.88 O +HETATM 2578 O HOH A 609 -23.011 19.330 -27.698 1.00 32.96 O +HETATM 2579 O HOH A 610 -21.174 16.844 -17.481 1.00 16.73 O +HETATM 2580 O HOH A 611 -15.360 17.762 -17.340 1.00 28.60 O +HETATM 2581 O HOH A 612 -13.929 18.297 -21.730 1.00 31.39 O +HETATM 2582 O HOH A 613 -25.695 15.380 -26.548 1.00 13.20 O +HETATM 2583 O AHOH A 614 -25.295 17.756 -27.765 0.51 22.05 O +HETATM 2584 O BHOH A 614 -27.502 19.539 -25.821 0.49 54.77 O +HETATM 2585 O HOH A 615 -27.778 -11.433 -1.662 1.00 32.50 O +HETATM 2586 O HOH A 616 -29.288 13.053 -8.938 1.00 17.59 O +HETATM 2587 O HOH A 617 -13.530 -18.890 2.869 1.00 12.06 O +HETATM 2588 O HOH A 618 -0.591 -1.340 -23.267 1.00 36.39 O +HETATM 2589 O HOH A 619 1.534 0.256 -22.324 1.00 37.21 O +HETATM 2590 O HOH A 620 -22.853 9.642 -1.535 1.00 27.06 O +HETATM 2591 O HOH A 621 -34.476 4.979 -3.948 1.00 10.23 O +HETATM 2592 O HOH A 622 -12.475 11.582 -27.353 1.00 16.40 O +HETATM 2593 O HOH A 623 -5.371 -0.755 -4.066 1.00 12.96 O +HETATM 2594 O HOH A 624 -6.289 -1.466 -0.734 1.00 29.84 O +HETATM 2595 O HOH A 625 -7.835 -1.320 0.878 1.00 28.52 O +HETATM 2596 O HOH A 626 -9.662 -23.566 -16.273 1.00 38.64 O +HETATM 2597 O HOH A 627 -11.954 -21.621 -18.907 1.00 20.05 O +HETATM 2598 O HOH A 628 -16.565 3.316 0.483 1.00 22.56 O +HETATM 2599 O HOH A 629 -36.811 9.677 -7.012 1.00 17.81 O +HETATM 2600 O HOH A 630 -18.184 -0.592 1.360 1.00 21.53 O +HETATM 2601 O HOH A 631 -21.174 7.303 -1.788 1.00 30.58 O +HETATM 2602 O HOH A 632 -17.566 1.821 -15.467 1.00 33.34 O +HETATM 2603 O HOH A 633 -14.975 -24.422 -1.312 1.00 21.86 O +HETATM 2604 O HOH A 634 -14.644 -26.963 -0.870 1.00 55.56 O +HETATM 2605 O HOH A 635 -12.716 -24.142 -2.957 1.00 17.19 O +HETATM 2606 O HOH A 636 7.483 -1.714 -16.010 1.00 15.35 O +HETATM 2607 O HOH A 637 6.006 -7.220 -16.975 1.00 16.78 O +HETATM 2608 O HOH A 638 4.852 -5.463 -15.115 1.00 11.08 O +HETATM 2609 O HOH A 639 -40.158 -6.880 -16.637 1.00 24.02 O +HETATM 2610 O HOH A 640 8.024 0.650 -16.904 1.00 37.63 O +HETATM 2611 O HOH A 641 -36.650 3.745 -23.968 1.00 24.20 O +HETATM 2612 O HOH A 642 -3.071 -15.610 -0.019 1.00 31.35 O +HETATM 2613 O HOH A 643 -13.567 9.064 -6.635 1.00 26.95 O +HETATM 2614 O HOH A 644 -15.433 10.298 -4.553 1.00 39.78 O +HETATM 2615 O HOH A 645 -3.347 -6.955 4.627 1.00 33.80 O +HETATM 2616 O HOH A 646 6.254 -7.540 -21.906 1.00106.56 O +HETATM 2617 O HOH A 647 6.461 -6.237 -12.979 1.00 12.06 O +TER 2618 HOH A 647 +END diff --git a/src/poli/tests/static_files_for_tests/3ned_A/wt_input_Repair.pdb b/src/poli/tests/static_files_for_tests/3ned_A/wt_input_Repair.pdb new file mode 100644 index 00000000..470f995d --- /dev/null +++ b/src/poli/tests/static_files_for_tests/3ned_A/wt_input_Repair.pdb @@ -0,0 +1,1830 @@ +FoldX generated pdb file + + +ATOM 0 N GLU A 1 -35.818 8.818 -19.132 1.00 32.22 +ATOM 1 CA GLU A 1 -37.295 8.699 -19.441 1.00 30.19 +ATOM 2 C GLU A 1 -38.232 8.492 -18.211 1.00 28.16 +ATOM 3 O GLU A 1 -37.751 8.055 -17.192 1.00 26.72 +ATOM 4 CB GLU A 1 -37.437 7.541 -20.404 1.00 31.18 +ATOM 5 CG GLU A 1 -38.813 7.376 -20.972 1.00 29.98 +ATOM 6 CD GLU A 1 -39.213 8.633 -21.679 1.00 32.78 +ATOM 7 OE1 GLU A 1 -38.502 9.022 -22.652 1.00 37.90 +ATOM 8 OE2 GLU A 1 -40.235 9.225 -21.226 1.00 32.90 +ATOM 9 N GLU A 2 -39.545 8.772 -18.289 1.00 27.57 +ATOM 10 CA GLU A 2 -40.389 8.707 -17.032 1.00 24.90 +ATOM 11 C GLU A 2 -40.488 7.272 -16.468 1.00 22.80 +ATOM 12 O GLU A 2 -40.257 7.035 -15.258 1.00 21.66 +ATOM 13 CB GLU A 2 -41.816 9.298 -17.218 1.00 25.88 +ATOM 14 CG GLU A 2 -41.925 10.720 -17.413 1.00 19.47 +ATOM 15 CD GLU A 2 -41.145 11.443 -16.333 1.00 19.57 +ATOM 16 OE1 GLU A 2 -41.369 11.159 -15.137 1.00 20.06 +ATOM 17 OE2 GLU A 2 -40.308 12.302 -16.681 1.00 20.06 +ATOM 18 N ASP A 3 -40.891 6.317 -17.329 1.00 20.69 +ATOM 19 CA ASP A 3 -40.983 4.903 -16.856 1.00 18.65 +ATOM 20 C ASP A 3 -39.646 4.390 -16.292 1.00 17.16 +ATOM 21 O ASP A 3 -39.590 3.700 -15.230 1.00 19.43 +ATOM 22 CB ASP A 3 -41.473 3.966 -17.983 1.00 19.58 +ATOM 23 CG ASP A 3 -42.013 2.661 -17.482 1.00 25.15 +ATOM 24 OD1 ASP A 3 -42.768 2.602 -16.474 1.00 29.14 +ATOM 25 OD2 ASP A 3 -41.606 1.589 -18.035 1.00 31.16 +ATOM 26 N ASN A 4 -38.580 4.761 -16.960 1.00 16.14 +ATOM 27 CA ASN A 4 -37.211 4.346 -16.490 1.00 13.97 +ATOM 28 C ASN A 4 -36.672 4.979 -15.203 1.00 11.78 +ATOM 29 O ASN A 4 -36.111 4.292 -14.320 1.00 11.00 +ATOM 30 CB ASN A 4 -36.203 4.555 -17.639 1.00 15.56 +ATOM 31 CG ASN A 4 -36.088 3.326 -18.463 1.00 15.58 +ATOM 32 OD1 ASN A 4 -36.042 3.484 -19.687 1.00 21.70 +ATOM 33 ND2 ASN A 4 -36.039 2.000 -17.833 1.00 17.81 +ATOM 34 N MET A 5 -36.990 6.255 -15.023 1.00 13.26 +ATOM 35 CA MET A 5 -36.710 6.844 -13.726 1.00 12.74 +ATOM 36 C MET A 5 -37.563 6.256 -12.571 1.00 11.37 +ATOM 37 O MET A 5 -37.199 6.344 -11.376 1.00 12.50 +ATOM 38 CB MET A 5 -36.835 8.370 -13.796 1.00 15.63 +ATOM 39 CG MET A 5 -36.131 9.039 -12.640 1.00 22.56 +ATOM 40 SD MET A 5 -34.587 9.872 -13.073 1.00 37.17 +ATOM 41 CE MET A 5 -34.230 10.606 -11.449 1.00 37.36 +ATOM 42 N ALA A 6 -38.688 5.703 -12.976 1.00 9.86 +ATOM 43 CA ALA A 6 -39.577 5.080 -12.053 1.00 8.79 +ATOM 44 C ALA A 6 -39.059 3.740 -11.505 1.00 7.89 +ATOM 45 O ALA A 6 -39.412 3.351 -10.365 1.00 7.89 +ATOM 46 CB ALA A 6 -40.934 4.942 -12.647 1.00 9.67 +ATOM 47 N ILE A 7 -38.245 3.013 -12.294 1.00 8.22 +ATOM 48 CA ILE A 7 -37.730 1.703 -11.918 1.00 7.63 +ATOM 49 C ILE A 7 -36.270 1.717 -11.534 1.00 6.72 +ATOM 50 O ILE A 7 -35.842 0.922 -10.667 1.00 7.73 +ATOM 51 CB ILE A 7 -38.026 0.582 -12.934 1.00 8.38 +ATOM 52 CG1 ILE A 7 -37.268 0.763 -14.214 1.00 8.83 +ATOM 53 CG2 ILE A 7 -39.544 0.556 -13.239 1.00 10.77 +ATOM 54 CD1 ILE A 7 -37.300 -0.357 -15.120 1.00 10.01 +ATOM 55 N ILE A 8 -35.468 2.589 -12.142 1.00 6.27 +ATOM 56 CA ILE A 8 -34.064 2.768 -11.766 1.00 6.41 +ATOM 57 C ILE A 8 -34.102 3.936 -10.749 1.00 6.26 +ATOM 58 O ILE A 8 -34.132 5.099 -11.145 1.00 7.10 +ATOM 59 CB ILE A 8 -33.164 3.074 -12.967 1.00 7.35 +ATOM 60 CG1 ILE A 8 -33.339 1.992 -14.009 1.00 6.18 +ATOM 61 CG2 ILE A 8 -31.729 2.907 -12.449 1.00 6.14 +ATOM 62 CD1 ILE A 8 -33.128 0.486 -13.411 1.00 8.59 +ATOM 63 N LYS A 9 -34.228 3.590 -9.459 1.00 6.56 +ATOM 64 CA LYS A 9 -34.401 4.576 -8.434 1.00 6.27 +ATOM 65 C LYS A 9 -33.054 5.250 -8.125 1.00 5.79 +ATOM 66 O LYS A 9 -31.987 4.837 -8.554 1.00 6.11 +ATOM 67 CB LYS A 9 -34.952 3.888 -7.206 1.00 7.12 +ATOM 68 CG LYS A 9 -36.293 3.155 -7.496 1.00 9.30 +ATOM 69 CD LYS A 9 -37.366 3.976 -8.160 1.00 9.74 +ATOM 70 CE LYS A 9 -38.591 4.041 -7.273 1.00 13.28 +ATOM 71 NZ LYS A 9 -39.305 2.765 -7.292 1.00 17.71 +ATOM 72 N GLU A 10 -33.152 6.329 -7.323 1.00 5.95 +ATOM 73 CA GLU A 10 -31.936 7.083 -6.992 1.00 5.44 +ATOM 74 C GLU A 10 -31.034 6.335 -5.998 1.00 5.03 +ATOM 75 O GLU A 10 -29.865 6.705 -5.877 1.00 5.33 +ATOM 76 CB GLU A 10 -32.277 8.463 -6.469 1.00 6.64 +ATOM 77 CG GLU A 10 -33.315 9.166 -7.374 1.00 8.02 +ATOM 78 CD GLU A 10 -34.694 9.137 -6.759 1.00 9.82 +ATOM 79 OE1 GLU A 10 -34.981 10.014 -6.000 1.00 11.74 +ATOM 80 OE2 GLU A 10 -35.464 8.197 -6.976 1.00 15.12 +ATOM 81 N PHE A 11 -31.552 5.303 -5.340 1.00 5.20 +ATOM 82 CA PHE A 11 -30.739 4.347 -4.574 1.00 5.14 +ATOM 83 C PHE A 11 -31.103 2.973 -5.049 1.00 5.15 +ATOM 84 O PHE A 11 -32.317 2.644 -5.133 1.00 5.62 +ATOM 85 CB PHE A 11 -31.032 4.512 -3.065 1.00 5.73 +ATOM 86 CG PHE A 11 -30.257 3.515 -2.222 1.00 4.95 +ATOM 87 CD1 PHE A 11 -28.873 3.417 -2.348 1.00 5.55 +ATOM 88 CD2 PHE A 11 -30.890 2.644 -1.351 1.00 5.48 +ATOM 89 CE1 PHE A 11 -28.158 2.498 -1.580 1.00 6.29 +ATOM 90 CE2 PHE A 11 -30.177 1.761 -0.580 1.00 6.61 +ATOM 91 CZ PHE A 11 -28.802 1.679 -0.716 1.00 6.26 +ATOM 92 N MET A 12 -30.086 2.183 -5.466 1.00 4.85 +ATOM 93 CA MET A 12 -30.348 0.838 -5.976 1.00 5.10 +ATOM 94 C MET A 12 -29.303 -0.071 -5.407 1.00 4.56 +ATOM 95 O MET A 12 -28.089 0.251 -5.347 1.00 4.90 +ATOM 96 CB MET A 12 -30.233 0.748 -7.515 1.00 5.32 +ATOM 97 CG MET A 12 -31.359 1.529 -8.251 1.00 5.85 +ATOM 98 SD MET A 12 -32.973 0.737 -8.048 1.00 6.21 +ATOM 99 CE MET A 12 -32.834 -0.693 -9.117 1.00 7.71 +ATOM 100 N ARG A 13 -29.715 -1.287 -5.095 1.00 5.06 +ATOM 101 CA ARG A 13 -28.885 -2.399 -4.678 1.00 4.77 +ATOM 102 C ARG A 13 -28.646 -3.371 -5.844 1.00 4.75 +ATOM 103 O ARG A 13 -29.420 -3.417 -6.796 1.00 4.77 +ATOM 104 CB ARG A 13 -29.513 -3.172 -3.514 1.00 5.46 +ATOM 105 CG ARG A 13 -29.669 -2.297 -2.270 1.00 5.28 +ATOM 106 CD ARG A 13 -29.808 -3.182 -0.998 1.00 6.11 +ATOM 107 NE ARG A 13 -30.966 -4.080 -1.147 1.00 6.15 +ATOM 108 CZ ARG A 13 -32.143 -3.819 -0.640 1.00 6.70 +ATOM 109 NH1 ARG A 13 -32.309 -2.799 0.212 1.00 6.92 +ATOM 110 NH2 ARG A 13 -33.156 -4.598 -0.935 1.00 6.93 +ATOM 111 N PHE A 14 -27.575 -4.160 -5.682 1.00 5.34 +ATOM 112 CA PHE A 14 -27.309 -5.240 -6.633 1.00 5.10 +ATOM 113 C PHE A 14 -26.789 -6.452 -5.927 1.00 4.84 +ATOM 114 O PHE A 14 -26.242 -6.378 -4.790 1.00 4.99 +ATOM 115 CB PHE A 14 -26.342 -4.798 -7.774 1.00 5.34 +ATOM 116 CG PHE A 14 -24.938 -4.483 -7.413 1.00 5.49 +ATOM 117 CD1 PHE A 14 -23.996 -5.525 -7.280 1.00 5.94 +ATOM 118 CD2 PHE A 14 -24.497 -3.201 -7.342 1.00 7.43 +ATOM 119 CE1 PHE A 14 -22.640 -5.217 -7.142 1.00 8.33 +ATOM 120 CE2 PHE A 14 -23.135 -2.857 -7.221 1.00 9.22 +ATOM 121 CZ PHE A 14 -22.246 -3.882 -7.132 1.00 10.38 +ATOM 122 N LYS A 15 -26.889 -7.560 -6.600 1.00 4.89 +ATOM 123 CA LYS A 15 -26.274 -8.842 -6.232 1.00 5.54 +ATOM 124 C LYS A 15 -25.414 -9.283 -7.394 1.00 4.86 +ATOM 125 O LYS A 15 -25.811 -9.101 -8.559 1.00 5.87 +ATOM 126 CB LYS A 15 -27.342 -9.904 -5.952 1.00 7.60 +ATOM 127 CG LYS A 15 -27.680 -10.060 -4.472 1.00 11.90 +ATOM 128 CD LYS A 15 -29.165 -9.788 -4.201 1.00 14.22 +ATOM 129 CE LYS A 15 -29.548 -10.028 -2.737 1.00 20.14 +ATOM 130 NZ LYS A 15 -30.965 -9.612 -2.510 1.00 23.07 +ATOM 131 N THR A 16 -24.243 -9.866 -7.113 1.00 5.03 +ATOM 132 CA THR A 16 -23.366 -10.312 -8.173 1.00 5.21 +ATOM 133 C THR A 16 -22.838 -11.721 -7.847 1.00 5.04 +ATOM 134 O THR A 16 -22.649 -12.128 -6.692 1.00 5.61 +ATOM 135 CB THR A 16 -22.242 -9.302 -8.400 1.00 5.54 +ATOM 136 OG1 THR A 16 -21.698 -9.545 -9.689 1.00 6.82 +ATOM 137 CG2 THR A 16 -21.104 -9.383 -7.343 1.00 6.52 +ATOM 138 N HIS A 17 -22.535 -12.452 -8.925 1.00 5.56 +ATOM 139 CA HIS A 17 -21.869 -13.739 -8.879 1.00 5.62 +ATOM 140 C HIS A 17 -20.878 -13.782 -10.023 1.00 5.04 +ATOM 141 O HIS A 17 -21.263 -13.473 -11.161 1.00 6.72 +ATOM 142 CB HIS A 17 -22.901 -14.850 -9.017 1.00 6.93 +ATOM 143 CG HIS A 17 -22.275 -16.187 -9.163 1.00 8.16 +ATOM 144 ND1 HIS A 17 -22.181 -16.813 -10.391 1.00 13.18 +ATOM 145 CD2 HIS A 17 -21.514 -16.914 -8.331 1.00 10.45 +ATOM 146 CE1 HIS A 17 -21.560 -17.970 -10.198 1.00 11.51 +ATOM 147 NE2 HIS A 17 -21.192 -18.071 -8.929 1.00 10.12 +ATOM 148 N MET A 18 -19.653 -14.164 -9.725 1.00 4.97 +ATOM 149 CA MET A 18 -18.656 -14.424 -10.759 1.00 5.24 +ATOM 150 C MET A 18 -18.227 -15.866 -10.662 1.00 5.64 +ATOM 151 O MET A 18 -17.914 -16.399 -9.579 1.00 5.71 +ATOM 152 CB MET A 18 -17.406 -13.498 -10.561 1.00 5.62 +ATOM 153 CG MET A 18 -16.294 -13.806 -11.544 1.00 6.24 +ATOM 154 SD MET A 18 -14.811 -12.807 -11.275 1.00 6.71 +ATOM 155 CE MET A 18 -15.318 -11.216 -11.918 1.00 6.95 +ATOM 156 N GLU A 19 -18.088 -16.522 -11.821 1.00 5.29 +ATOM 157 CA GLU A 19 -17.366 -17.789 -11.896 1.00 6.03 +ATOM 158 C GLU A 19 -16.280 -17.636 -12.969 1.00 4.70 +ATOM 159 O GLU A 19 -16.500 -17.154 -14.041 1.00 2.81 +ATOM 160 CB GLU A 19 -18.376 -18.923 -12.303 1.00 8.48 +ATOM 161 CG GLU A 19 -19.086 -18.562 -13.559 1.00 12.42 +ATOM 162 CD GLU A 19 -19.823 -19.602 -14.311 1.00 17.64 +ATOM 163 OE1 GLU A 19 -20.720 -20.123 -13.706 1.00 17.15 +ATOM 164 OE2 GLU A 19 -19.477 -19.895 -15.499 1.00 19.96 +ATOM 165 N GLY A 20 -15.089 -17.982 -12.607 1.00 5.71 +ATOM 166 CA GLY A 20 -13.987 -17.740 -13.503 1.00 6.98 +ATOM 167 C GLY A 20 -12.827 -18.661 -13.245 1.00 5.52 +ATOM 168 O GLY A 20 -12.805 -19.492 -12.367 1.00 5.79 +ATOM 169 N SER A 21 -11.809 -18.442 -14.082 1.00 5.34 +ATOM 170 CA SER A 21 -10.532 -19.053 -13.843 1.00 5.54 +ATOM 171 C SER A 21 -9.442 -18.156 -14.372 1.00 5.42 +ATOM 172 O SER A 21 -9.644 -17.393 -15.314 1.00 6.09 +ATOM 173 CB SER A 21 -10.378 -20.392 -14.526 1.00 5.75 +ATOM 174 OG SER A 21 -11.039 -20.445 -15.816 1.00 6.85 +ATOM 175 N VAL A 22 -8.306 -18.239 -13.723 1.00 5.60 +ATOM 176 CA VAL A 22 -7.091 -17.484 -14.098 1.00 5.95 +ATOM 177 C VAL A 22 -5.945 -18.474 -14.137 1.00 5.54 +ATOM 178 O VAL A 22 -5.643 -19.116 -13.142 1.00 6.48 +ATOM 179 CB VAL A 22 -6.816 -16.310 -13.174 1.00 6.72 +ATOM 180 CG1 VAL A 22 -5.487 -15.660 -13.517 1.00 7.67 +ATOM 181 CG2 VAL A 22 -7.951 -15.270 -13.228 1.00 6.66 +ATOM 182 N ASN A 23 -5.332 -18.603 -15.328 1.00 5.88 +ATOM 183 CA ASN A 23 -4.231 -19.581 -15.499 1.00 6.69 +ATOM 184 C ASN A 23 -4.691 -20.955 -15.035 1.00 7.60 +ATOM 185 O ASN A 23 -3.889 -21.700 -14.451 1.00 8.86 +ATOM 186 CB ASN A 23 -2.927 -19.151 -14.856 1.00 7.93 +ATOM 187 CG ASN A 23 -2.262 -17.964 -15.537 1.00 6.43 +ATOM 188 OD1 ASN A 23 -2.825 -17.329 -16.452 1.00 6.65 +ATOM 189 ND2 ASN A 23 -1.055 -17.681 -15.105 1.00 7.55 +ATOM 190 N GLY A 24 -5.959 -21.257 -15.279 1.00 7.32 +ATOM 191 CA GLY A 24 -6.513 -22.572 -14.915 1.00 8.62 +ATOM 192 C GLY A 24 -7.010 -22.702 -13.480 1.00 8.39 +ATOM 193 O GLY A 24 -7.603 -23.730 -13.176 1.00 11.36 +ATOM 194 N HIS A 25 -6.807 -21.695 -12.665 1.00 7.06 +ATOM 195 CA HIS A 25 -7.268 -21.775 -11.238 1.00 7.49 +ATOM 196 C HIS A 25 -8.730 -21.319 -11.231 1.00 6.89 +ATOM 197 O HIS A 25 -9.015 -20.158 -11.462 1.00 6.87 +ATOM 198 CB HIS A 25 -6.425 -20.840 -10.371 1.00 8.17 +ATOM 199 CG HIS A 25 -6.924 -20.843 -8.972 1.00 10.06 +ATOM 200 ND1 HIS A 25 -6.532 -21.784 -8.035 1.00 13.21 +ATOM 201 CD2 HIS A 25 -7.838 -20.049 -8.367 1.00 9.90 +ATOM 202 CE1 HIS A 25 -7.211 -21.569 -6.929 1.00 13.42 +ATOM 203 NE2 HIS A 25 -8.053 -20.549 -7.111 1.00 10.50 +ATOM 204 N GLU A 26 -9.636 -22.253 -10.915 1.00 7.05 +ATOM 205 CA GLU A 26 -11.063 -21.975 -10.926 1.00 6.67 +ATOM 206 C GLU A 26 -11.517 -21.371 -9.598 1.00 6.60 +ATOM 207 O GLU A 26 -10.987 -21.708 -8.544 1.00 7.95 +ATOM 208 CB GLU A 26 -11.842 -23.294 -11.162 1.00 9.01 +ATOM 209 CG GLU A 26 -11.640 -24.277 -10.056 1.00 10.27 +ATOM 210 CD GLU A 26 -10.944 -25.530 -10.509 1.00 12.01 +ATOM 211 OE1 GLU A 26 -10.915 -25.879 -11.696 1.00 13.90 +ATOM 212 OE2 GLU A 26 -10.361 -26.162 -9.597 1.00 15.65 +ATOM 213 N PHE A 27 -12.500 -20.502 -9.671 1.00 5.85 +ATOM 214 CA PHE A 27 -13.012 -19.835 -8.436 1.00 6.17 +ATOM 215 C PHE A 27 -14.407 -19.327 -8.677 1.00 5.21 +ATOM 216 O PHE A 27 -14.894 -19.209 -9.815 1.00 5.22 +ATOM 217 CB PHE A 27 -12.066 -18.683 -8.029 1.00 6.27 +ATOM 218 CG PHE A 27 -12.001 -17.593 -9.027 1.00 5.85 +ATOM 219 CD1 PHE A 27 -12.825 -16.479 -8.910 1.00 6.37 +ATOM 220 CD2 PHE A 27 -11.098 -17.657 -10.096 1.00 6.89 +ATOM 221 CE1 PHE A 27 -12.845 -15.479 -9.890 1.00 8.08 +ATOM 222 CE2 PHE A 27 -11.192 -16.579 -11.084 1.00 8.39 +ATOM 223 CZ PHE A 27 -12.060 -15.569 -10.966 1.00 8.54 +ATOM 224 N GLU A 28 -15.045 -18.990 -7.574 1.00 5.35 +ATOM 225 CA GLU A 28 -16.337 -18.299 -7.578 1.00 5.29 +ATOM 226 C GLU A 28 -16.293 -17.201 -6.523 1.00 5.04 +ATOM 227 O GLU A 28 -15.647 -17.338 -5.479 1.00 5.15 +ATOM 228 CB GLU A 28 -17.529 -19.198 -7.277 1.00 6.56 +ATOM 229 CG GLU A 28 -17.661 -20.343 -8.206 1.00 9.10 +ATOM 230 CD GLU A 28 -19.017 -21.053 -8.059 1.00 9.58 +ATOM 231 OE1 GLU A 28 -19.077 -22.203 -8.383 1.00 19.12 +ATOM 232 OE2 GLU A 28 -20.028 -20.430 -7.668 1.00 9.21 +ATOM 233 N ILE A 29 -17.027 -16.127 -6.804 1.00 4.86 +ATOM 234 CA ILE A 29 -17.213 -14.986 -5.923 1.00 4.96 +ATOM 235 C ILE A 29 -18.653 -14.614 -5.886 1.00 4.62 +ATOM 236 O ILE A 29 -19.322 -14.612 -6.945 1.00 5.18 +ATOM 237 CB ILE A 29 -16.354 -13.799 -6.397 1.00 5.44 +ATOM 238 CG1 ILE A 29 -14.860 -14.141 -6.244 1.00 7.21 +ATOM 239 CG2 ILE A 29 -16.662 -12.482 -5.650 1.00 7.26 +ATOM 240 CD1 ILE A 29 -13.929 -13.226 -7.059 1.00 6.87 +ATOM 241 N GLU A 30 -19.167 -14.283 -4.719 1.00 5.00 +ATOM 242 CA GLU A 30 -20.494 -13.657 -4.567 1.00 5.15 +ATOM 243 C GLU A 30 -20.352 -12.311 -3.946 1.00 5.02 +ATOM 244 O GLU A 30 -19.449 -12.090 -3.113 1.00 6.67 +ATOM 245 CB GLU A 30 -21.417 -14.565 -3.700 1.00 5.38 +ATOM 246 CG GLU A 30 -21.982 -15.687 -4.513 1.00 6.69 +ATOM 247 CD GLU A 30 -23.075 -16.417 -3.863 1.00 7.38 +ATOM 248 OE1 GLU A 30 -22.745 -17.310 -3.036 1.00 11.64 +ATOM 249 OE2 GLU A 30 -24.276 -16.190 -4.137 1.00 9.52 +ATOM 250 N GLY A 31 -21.271 -11.399 -4.234 1.00 5.37 +ATOM 251 CA GLY A 31 -21.220 -10.122 -3.594 1.00 5.99 +ATOM 252 C GLY A 31 -22.520 -9.406 -3.651 1.00 5.25 +ATOM 253 O GLY A 31 -23.497 -9.818 -4.335 1.00 5.17 +ATOM 254 N GLU A 32 -22.560 -8.297 -2.952 1.00 5.67 +ATOM 255 CA GLU A 32 -23.702 -7.368 -2.926 1.00 5.52 +ATOM 256 C GLU A 32 -23.183 -5.980 -3.018 1.00 5.43 +ATOM 257 O GLU A 32 -22.054 -5.715 -2.553 1.00 7.78 +ATOM 258 CB GLU A 32 -24.557 -7.530 -1.657 1.00 7.51 +ATOM 259 CG GLU A 32 -25.081 -8.919 -1.454 1.00 10.10 +ATOM 260 CD GLU A 32 -25.353 -9.288 -0.015 1.00 10.36 +ATOM 261 OE1 GLU A 32 -25.525 -8.361 0.841 1.00 10.83 +ATOM 262 OE2 GLU A 32 -25.346 -10.529 0.340 1.00 14.07 +ATOM 263 N GLY A 33 -23.967 -5.077 -3.561 1.00 5.41 +ATOM 264 CA GLY A 33 -23.541 -3.705 -3.674 1.00 6.71 +ATOM 265 C GLY A 33 -24.705 -2.787 -3.558 1.00 5.57 +ATOM 266 O GLY A 33 -25.905 -3.193 -3.513 1.00 5.39 +ATOM 267 N GLU A 34 -24.399 -1.498 -3.537 1.00 5.52 +ATOM 268 CA GLU A 34 -25.427 -0.462 -3.470 1.00 5.40 +ATOM 269 C GLU A 34 -24.855 0.828 -3.985 1.00 4.79 +ATOM 270 O GLU A 34 -23.614 1.020 -3.972 1.00 5.84 +ATOM 271 CB GLU A 34 -26.006 -0.396 -2.037 1.00 6.31 +ATOM 272 CG GLU A 34 -24.958 0.037 -1.039 1.00 6.95 +ATOM 273 CD GLU A 34 -25.521 -0.024 0.357 1.00 7.34 +ATOM 274 OE1 GLU A 34 -25.743 -1.119 0.889 1.00 8.84 +ATOM 275 OE2 GLU A 34 -25.768 1.010 0.966 1.00 9.49 +ATOM 276 N GLY A 35 -25.708 1.738 -4.425 1.00 5.14 +ATOM 277 CA GLY A 35 -25.198 2.986 -4.936 1.00 5.78 +ATOM 278 C GLY A 35 -26.289 3.866 -5.391 1.00 4.74 +ATOM 279 O GLY A 35 -27.503 3.629 -5.214 1.00 4.88 +ATOM 280 N ARG A 36 -25.868 4.959 -6.028 1.00 5.01 +ATOM 281 CA ARG A 36 -26.722 6.086 -6.437 1.00 4.87 +ATOM 282 C ARG A 36 -26.539 6.221 -7.939 1.00 5.11 +ATOM 283 O ARG A 36 -25.575 6.869 -8.394 1.00 5.31 +ATOM 284 CB ARG A 36 -26.363 7.348 -5.682 1.00 5.64 +ATOM 285 CG ARG A 36 -26.262 7.108 -4.176 1.00 6.84 +ATOM 286 CD ARG A 36 -27.446 6.552 -3.545 1.00 10.80 +ATOM 287 NE ARG A 36 -28.599 7.495 -3.557 1.00 8.65 +ATOM 288 CZ ARG A 36 -28.931 8.283 -2.542 1.00 6.83 +ATOM 289 NH1 ARG A 36 -28.211 8.427 -1.435 1.00 8.66 +ATOM 290 NH2 ARG A 36 -30.105 8.994 -2.640 1.00 8.08 +ATOM 291 N PRO A 37 -27.416 5.605 -8.740 1.00 5.21 +ATOM 292 CA PRO A 37 -27.127 5.515 -10.170 1.00 5.39 +ATOM 293 C PRO A 37 -27.021 6.819 -10.907 1.00 5.16 +ATOM 294 O PRO A 37 -26.325 6.868 -11.941 1.00 6.45 +ATOM 295 CB PRO A 37 -28.326 4.666 -10.733 1.00 6.04 +ATOM 296 CG PRO A 37 -28.766 3.824 -9.502 1.00 5.99 +ATOM 297 CD PRO A 37 -28.562 4.755 -8.333 1.00 5.53 +ATOM 298 N TYR A 38 -27.717 7.864 -10.440 1.00 5.24 +ATOM 299 CA TYR A 38 -27.713 9.144 -11.103 1.00 5.95 +ATOM 300 C TYR A 38 -26.611 10.049 -10.584 1.00 5.90 +ATOM 301 O TYR A 38 -26.322 11.098 -11.159 1.00 9.08 +ATOM 302 CB TYR A 38 -29.066 9.856 -10.982 1.00 6.44 +ATOM 303 CG TYR A 38 -30.170 9.047 -11.625 1.00 6.11 +ATOM 304 CD1 TYR A 38 -30.861 8.099 -10.872 1.00 6.64 +ATOM 305 CD2 TYR A 38 -30.487 9.122 -12.991 1.00 7.09 +ATOM 306 CE1 TYR A 38 -31.826 7.295 -11.417 1.00 7.09 +ATOM 307 CE2 TYR A 38 -31.450 8.333 -13.541 1.00 7.00 +ATOM 308 CZ TYR A 38 -32.094 7.405 -12.779 1.00 7.00 +ATOM 309 OH TYR A 38 -33.068 6.619 -13.383 1.00 8.26 +ATOM 310 N GLU A 39 -25.976 9.662 -9.484 1.00 6.34 +ATOM 311 CA GLU A 39 -24.834 10.396 -8.939 1.00 6.09 +ATOM 312 C GLU A 39 -23.513 9.748 -9.335 1.00 6.16 +ATOM 313 O GLU A 39 -22.452 10.352 -9.128 1.00 7.13 +ATOM 314 CB GLU A 39 -24.948 10.450 -7.398 1.00 6.99 +ATOM 315 CG GLU A 39 -24.366 11.783 -6.890 1.00 8.05 +ATOM 316 CD GLU A 39 -25.039 12.344 -5.669 1.00 7.93 +ATOM 317 OE1 GLU A 39 -24.963 11.720 -4.580 1.00 8.37 +ATOM 318 OE2 GLU A 39 -25.688 13.402 -5.851 1.00 10.56 +ATOM 319 N GLY A 40 -23.539 8.558 -9.885 1.00 5.97 +ATOM 320 CA GLY A 40 -22.307 7.907 -10.358 1.00 6.66 +ATOM 321 C GLY A 40 -21.500 7.234 -9.302 1.00 6.36 +ATOM 322 O GLY A 40 -20.317 7.044 -9.534 1.00 8.41 +ATOM 323 N THR A 41 -22.064 6.865 -8.163 1.00 5.38 +ATOM 324 CA THR A 41 -21.287 6.248 -7.098 1.00 5.79 +ATOM 325 C THR A 41 -21.850 4.916 -6.696 1.00 4.93 +ATOM 326 O THR A 41 -23.113 4.722 -6.758 1.00 5.54 +ATOM 327 CB THR A 41 -21.208 7.179 -5.889 1.00 6.16 +ATOM 328 OG1 THR A 41 -22.524 7.447 -5.380 1.00 6.92 +ATOM 329 CG2 THR A 41 -20.517 8.471 -6.211 1.00 7.85 +ATOM 330 N GLN A 42 -21.008 3.989 -6.268 1.00 4.91 +ATOM 331 CA GLN A 42 -21.448 2.681 -5.794 1.00 5.18 +ATOM 332 C GLN A 42 -20.365 2.052 -4.967 1.00 5.39 +ATOM 333 O GLN A 42 -19.155 2.350 -5.151 1.00 5.44 +ATOM 334 CB GLN A 42 -21.836 1.786 -6.939 1.00 6.05 +ATOM 335 CG GLN A 42 -20.759 1.580 -7.951 1.00 7.12 +ATOM 336 CD GLN A 42 -21.213 0.764 -9.111 1.00 7.51 +ATOM 337 OE1 GLN A 42 -21.693 -0.369 -8.921 1.00 9.00 +ATOM 338 NE2 GLN A 42 -21.109 1.348 -10.342 1.00 7.80 +ATOM 339 N THR A 43 -20.772 1.143 -4.118 1.00 5.50 +ATOM 340 CA THR A 43 -19.883 0.275 -3.352 1.00 6.01 +ATOM 341 C THR A 43 -20.285 -1.168 -3.594 1.00 5.88 +ATOM 342 O THR A 43 -21.462 -1.473 -3.914 1.00 7.23 +ATOM 343 CB THR A 43 -19.914 0.605 -1.839 1.00 6.75 +ATOM 344 OG1 THR A 43 -18.868 -0.153 -1.199 1.00 8.81 +ATOM 345 CG2 THR A 43 -21.251 0.298 -1.279 1.00 7.63 +ATOM 346 N ALA A 44 -19.335 -2.053 -3.363 1.00 6.92 +ATOM 347 CA ALA A 44 -19.589 -3.451 -3.450 1.00 9.64 +ATOM 348 C ALA A 44 -18.808 -4.163 -2.354 1.00 7.29 +ATOM 349 O ALA A 44 -17.659 -3.788 -2.020 1.00 7.90 +ATOM 350 CB ALA A 44 -19.163 -4.053 -4.822 1.00 13.82 +ATOM 351 N LYS A 45 -19.326 -5.295 -1.943 1.00 6.41 +ATOM 352 CA LYS A 45 -18.683 -6.128 -0.958 1.00 6.63 +ATOM 353 C LYS A 45 -18.681 -7.563 -1.495 1.00 5.83 +ATOM 354 O LYS A 45 -19.755 -8.166 -1.745 1.00 5.28 +ATOM 355 CB LYS A 45 -19.330 -5.994 0.382 1.00 6.63 +ATOM 356 CG LYS A 45 -19.478 -4.576 0.926 1.00 13.71 +ATOM 357 CD LYS A 45 -20.456 -4.510 2.085 1.00 16.29 +ATOM 358 CE LYS A 45 -21.863 -4.617 1.548 1.00 18.80 +ATOM 359 NZ LYS A 45 -22.772 -5.093 2.628 1.00 21.49 +ATOM 360 N LEU A 46 -17.461 -8.074 -1.746 1.00 5.54 +ATOM 361 CA LEU A 46 -17.279 -9.317 -2.385 1.00 5.12 +ATOM 362 C LEU A 46 -16.711 -10.384 -1.420 1.00 5.23 +ATOM 363 O LEU A 46 -15.908 -10.040 -0.533 1.00 5.57 +ATOM 364 CB LEU A 46 -16.274 -9.231 -3.583 1.00 5.58 +ATOM 365 CG LEU A 46 -16.640 -8.255 -4.751 1.00 6.03 +ATOM 366 CD1 LEU A 46 -18.047 -8.481 -5.224 1.00 6.49 +ATOM 367 CD2 LEU A 46 -16.298 -6.834 -4.467 1.00 6.78 +ATOM 368 N LYS A 47 -17.076 -11.618 -1.646 1.00 4.99 +ATOM 369 CA LYS A 47 -16.545 -12.769 -0.900 1.00 4.91 +ATOM 370 C LYS A 47 -16.210 -13.911 -1.835 1.00 5.11 +ATOM 371 O LYS A 47 -17.064 -14.304 -2.657 1.00 5.44 +ATOM 372 CB LYS A 47 -17.567 -13.260 0.141 1.00 5.49 +ATOM 373 CG LYS A 47 -17.090 -14.486 0.894 1.00 6.42 +ATOM 374 CD LYS A 47 -18.208 -15.440 1.274 1.00 6.31 +ATOM 375 CE LYS A 47 -17.806 -16.487 2.293 1.00 8.25 +ATOM 376 NZ LYS A 47 -16.569 -17.234 1.902 1.00 9.21 +ATOM 377 N VAL A 48 -14.982 -14.394 -1.743 1.00 5.22 +ATOM 378 CA VAL A 48 -14.610 -15.602 -2.506 1.00 5.30 +ATOM 379 C VAL A 48 -15.328 -16.786 -1.877 1.00 5.48 +ATOM 380 O VAL A 48 -15.180 -17.025 -0.663 1.00 6.22 +ATOM 381 CB VAL A 48 -13.111 -15.799 -2.485 1.00 5.23 +ATOM 382 CG1 VAL A 48 -12.735 -17.111 -3.121 1.00 6.83 +ATOM 383 CG2 VAL A 48 -12.413 -14.610 -3.169 1.00 5.89 +ATOM 384 N THR A 49 -16.107 -17.500 -2.656 1.00 5.39 +ATOM 385 CA THR A 49 -16.900 -18.652 -2.171 1.00 5.59 +ATOM 386 C THR A 49 -16.338 -19.990 -2.606 1.00 5.91 +ATOM 387 O THR A 49 -16.690 -20.999 -2.029 1.00 6.85 +ATOM 388 CB THR A 49 -18.366 -18.501 -2.592 1.00 5.69 +ATOM 389 OG1 THR A 49 -19.035 -19.666 -2.082 1.00 7.04 +ATOM 390 CG2 THR A 49 -18.505 -18.448 -4.120 1.00 6.13 +ATOM 391 N LYS A 50 -15.477 -20.026 -3.648 1.00 6.15 +ATOM 392 CA LYS A 50 -14.833 -21.263 -3.994 1.00 6.81 +ATOM 393 C LYS A 50 -13.474 -20.877 -4.612 1.00 6.51 +ATOM 394 O LYS A 50 -13.336 -19.837 -5.262 1.00 6.34 +ATOM 395 CB LYS A 50 -15.644 -22.104 -5.044 1.00 7.28 +ATOM 396 CG LYS A 50 -17.128 -22.239 -4.812 1.00 8.75 +ATOM 397 CD LYS A 50 -17.477 -23.542 -4.023 1.00 9.30 +ATOM 398 CE LYS A 50 -18.924 -23.438 -3.599 1.00 11.93 +ATOM 399 NZ LYS A 50 -19.155 -22.541 -2.365 1.00 14.17 +ATOM 400 N GLY A 51 -12.495 -21.750 -4.392 1.00 7.49 +ATOM 401 CA GLY A 51 -11.159 -21.508 -4.985 1.00 8.05 +ATOM 402 C GLY A 51 -10.264 -20.533 -4.216 1.00 8.66 +ATOM 403 O GLY A 51 -9.212 -20.161 -4.725 1.00 9.74 +ATOM 404 N GLY A 52 -10.636 -20.180 -3.004 1.00 7.83 +ATOM 405 CA GLY A 52 -9.832 -19.249 -2.230 1.00 8.84 +ATOM 406 C GLY A 52 -8.739 -19.971 -1.454 1.00 8.96 +ATOM 407 O GLY A 52 -8.898 -21.163 -1.129 1.00 11.43 +ATOM 408 N PRO A 53 -7.705 -19.277 -1.078 1.00 9.40 +ATOM 409 CA PRO A 53 -7.373 -17.918 -1.503 1.00 9.51 +ATOM 410 C PRO A 53 -6.944 -17.868 -2.943 1.00 7.68 +ATOM 411 O PRO A 53 -6.308 -18.803 -3.417 1.00 9.34 +ATOM 412 CB PRO A 53 -6.218 -17.506 -0.523 1.00 10.08 +ATOM 413 CG PRO A 53 -5.466 -18.791 -0.457 1.00 13.23 +ATOM 414 CD PRO A 53 -6.417 -19.876 -0.168 1.00 12.23 +ATOM 415 N LEU A 54 -7.228 -16.781 -3.614 1.00 6.73 +ATOM 416 CA LEU A 54 -6.869 -16.696 -5.042 1.00 6.67 +ATOM 417 C LEU A 54 -5.362 -16.483 -5.160 1.00 6.90 +ATOM 418 O LEU A 54 -4.763 -15.668 -4.481 1.00 8.22 +ATOM 419 CB LEU A 54 -7.573 -15.496 -5.677 1.00 7.23 +ATOM 420 CG LEU A 54 -9.128 -15.533 -5.599 1.00 7.88 +ATOM 421 CD1 LEU A 54 -9.712 -14.292 -6.148 1.00 12.13 +ATOM 422 CD2 LEU A 54 -9.666 -16.807 -6.195 1.00 10.43 +ATOM 423 N PRO A 55 -4.747 -17.214 -6.102 1.00 7.18 +ATOM 424 CA PRO A 55 -3.266 -17.100 -6.251 1.00 8.09 +ATOM 425 C PRO A 55 -2.906 -16.074 -7.319 1.00 6.91 +ATOM 426 O PRO A 55 -2.000 -16.292 -8.141 1.00 7.86 +ATOM 427 CB PRO A 55 -2.927 -18.513 -6.755 1.00 10.90 +ATOM 428 CG PRO A 55 -4.073 -18.897 -7.682 1.00 11.99 +ATOM 429 CD PRO A 55 -5.258 -18.114 -7.099 1.00 9.17 +ATOM 430 N PHE A 56 -3.655 -14.987 -7.386 1.00 6.79 +ATOM 431 CA PHE A 56 -3.387 -13.903 -8.334 1.00 6.61 +ATOM 432 C PHE A 56 -3.998 -12.613 -7.810 1.00 6.12 +ATOM 433 O PHE A 56 -4.788 -12.608 -6.861 1.00 6.35 +ATOM 434 CB PHE A 56 -3.945 -14.290 -9.740 1.00 7.03 +ATOM 435 CG PHE A 56 -5.446 -14.302 -9.783 1.00 6.37 +ATOM 436 CD1 PHE A 56 -6.155 -15.410 -9.385 1.00 6.99 +ATOM 437 CD2 PHE A 56 -6.146 -13.221 -10.262 1.00 7.10 +ATOM 438 CE1 PHE A 56 -7.543 -15.443 -9.472 1.00 7.03 +ATOM 439 CE2 PHE A 56 -7.582 -13.236 -10.338 1.00 7.26 +ATOM 440 CZ PHE A 56 -8.225 -14.363 -9.938 1.00 7.46 +ATOM 441 N ALA A 57 -3.589 -11.522 -8.438 1.00 6.03 +ATOM 442 CA ALA A 57 -4.006 -10.200 -8.017 1.00 5.98 +ATOM 443 C ALA A 57 -5.514 -9.978 -8.150 1.00 5.60 +ATOM 444 O ALA A 57 -6.107 -10.112 -9.218 1.00 5.64 +ATOM 445 CB ALA A 57 -3.311 -9.138 -8.909 1.00 6.32 +ATOM 446 N TRP A 58 -6.122 -9.495 -7.034 1.00 5.47 +ATOM 447 CA TRP A 58 -7.532 -9.164 -7.049 1.00 5.42 +ATOM 448 C TRP A 58 -7.809 -8.073 -8.076 1.00 5.04 +ATOM 449 O TRP A 58 -8.911 -7.945 -8.641 1.00 4.67 +ATOM 450 CB TRP A 58 -7.900 -8.611 -5.633 1.00 5.81 +ATOM 451 CG TRP A 58 -9.318 -8.153 -5.586 1.00 5.99 +ATOM 452 CD1 TRP A 58 -9.801 -6.881 -5.805 1.00 6.77 +ATOM 453 CD2 TRP A 58 -10.441 -8.999 -5.413 1.00 5.88 +ATOM 454 NE1 TRP A 58 -11.176 -6.915 -5.815 1.00 6.64 +ATOM 455 CE2 TRP A 58 -11.594 -8.193 -5.578 1.00 6.76 +ATOM 456 CE3 TRP A 58 -10.608 -10.336 -5.145 1.00 7.96 +ATOM 457 CZ2 TRP A 58 -12.884 -8.703 -5.441 1.00 7.64 +ATOM 458 CZ3 TRP A 58 -11.879 -10.862 -4.983 1.00 11.67 +ATOM 459 CH2 TRP A 58 -13.011 -10.010 -5.154 1.00 10.10 +ATOM 460 N ASP A 59 -6.839 -7.219 -8.298 1.00 5.43 +ATOM 461 CA ASP A 59 -7.055 -6.074 -9.151 1.00 5.26 +ATOM 462 C ASP A 59 -7.504 -6.473 -10.609 1.00 5.49 +ATOM 463 O ASP A 59 -8.146 -5.641 -11.247 1.00 5.47 +ATOM 464 CB ASP A 59 -5.778 -5.243 -9.239 1.00 5.40 +ATOM 465 CG ASP A 59 -5.477 -4.393 -8.007 1.00 5.33 +ATOM 466 OD1 ASP A 59 -6.440 -3.844 -7.406 1.00 6.53 +ATOM 467 OD2 ASP A 59 -4.262 -4.282 -7.666 1.00 5.88 +ATOM 468 N ILE A 60 -7.193 -7.662 -11.107 1.00 4.99 +ATOM 469 CA ILE A 60 -7.709 -8.007 -12.423 1.00 4.92 +ATOM 470 C ILE A 60 -9.176 -8.288 -12.431 1.00 4.70 +ATOM 471 O ILE A 60 -9.834 -8.253 -13.488 1.00 5.43 +ATOM 472 CB ILE A 60 -6.914 -9.129 -13.126 1.00 5.16 +ATOM 473 CG1 ILE A 60 -7.057 -10.472 -12.439 1.00 6.11 +ATOM 474 CG2 ILE A 60 -5.439 -8.676 -13.313 1.00 6.61 +ATOM 475 CD1 ILE A 60 -6.619 -11.659 -13.295 1.00 6.91 +ATOM 476 N LEU A 61 -9.768 -8.583 -11.252 1.00 4.97 +ATOM 477 CA LEU A 61 -11.163 -8.834 -11.101 1.00 4.78 +ATOM 478 C LEU A 61 -11.980 -7.619 -10.798 1.00 4.68 +ATOM 479 O LEU A 61 -13.195 -7.546 -11.150 1.00 4.78 +ATOM 480 CB LEU A 61 -11.417 -9.857 -9.948 1.00 5.12 +ATOM 481 CG LEU A 61 -10.667 -11.136 -10.037 1.00 5.16 +ATOM 482 CD1 LEU A 61 -11.066 -12.071 -8.888 1.00 6.62 +ATOM 483 CD2 LEU A 61 -10.809 -11.863 -11.366 1.00 6.28 +ATOM 484 N SER A 62 -11.402 -6.603 -10.139 1.00 5.20 +ATOM 485 CA SER A 62 -12.203 -5.475 -9.638 1.00 5.45 +ATOM 486 C SER A 62 -12.955 -4.760 -10.723 1.00 5.28 +ATOM 487 O SER A 62 -14.109 -4.380 -10.467 1.00 5.93 +ATOM 488 CB SER A 62 -11.347 -4.581 -8.767 1.00 6.47 +ATOM 489 OG SER A 62 -10.191 -4.149 -9.495 1.00 6.19 +ATOM 490 N PRO A 63 -12.429 -4.566 -11.928 1.00 5.34 +ATOM 491 CA PRO A 63 -13.200 -3.840 -12.969 1.00 6.04 +ATOM 492 C PRO A 63 -14.352 -4.658 -13.511 1.00 5.49 +ATOM 493 O PRO A 63 -15.165 -4.119 -14.280 1.00 6.15 +ATOM 494 CB PRO A 63 -12.200 -3.564 -14.083 1.00 7.10 +ATOM 495 CG PRO A 63 -10.878 -3.398 -13.360 1.00 6.64 +ATOM 496 CD PRO A 63 -10.834 -4.682 -12.466 1.00 5.41 +ATOM 497 N GLN A 64 -14.431 -5.928 -13.183 1.00 5.74 +ATOM 498 CA GLN A 64 -15.526 -6.752 -13.677 1.00 6.57 +ATOM 499 C GLN A 64 -16.717 -6.705 -12.736 1.00 6.26 +ATOM 500 O GLN A 64 -17.837 -7.036 -13.152 1.00 7.31 +ATOM 501 CB GLN A 64 -15.112 -8.169 -13.880 1.00 7.01 +ATOM 502 CG GLN A 64 -13.743 -8.399 -14.345 1.00 7.02 +ATOM 503 CD GLN A 64 -13.299 -7.533 -15.508 1.00 6.41 +ATOM 504 OE1 GLN A 64 -14.117 -7.146 -16.381 1.00 6.14 +ATOM 505 NE2 GLN A 64 -12.002 -7.318 -15.599 1.00 6.97 +ATOM 506 N PHE A 65 -16.516 -6.230 -11.511 1.00 8.40 +ATOM 507 CA PHE A 65 -17.601 -6.152 -10.529 1.00 8.94 +ATOM 508 C PHE A 65 -18.599 -4.563 -10.457 1.00 10.19 +ATOM 509 O PHE A 65 -19.619 -4.689 -9.810 1.00 10.56 +ATOM 510 CB PHE A 65 -17.091 -6.405 -9.132 1.00 7.94 +ATOM 511 CG PHE A 65 -16.755 -7.793 -8.897 1.00 6.47 +ATOM 512 CD1 PHE A 65 -15.487 -8.189 -8.594 1.00 8.39 +ATOM 513 CD2 PHE A 65 -17.805 -8.765 -9.028 1.00 7.75 +ATOM 514 CE1 PHE A 65 -15.207 -9.568 -8.392 1.00 8.85 +ATOM 515 CE2 PHE A 65 -17.540 -10.099 -8.854 1.00 9.20 +ATOM 516 CZ PHE A 65 -16.251 -10.502 -8.551 1.00 9.88 +ATOM 517 N SER A 69 -20.413 -2.263 -13.624 1.00 6.97 +ATOM 518 CA SER A 69 -21.732 -1.896 -13.119 1.00 6.25 +ATOM 519 C SER A 69 -22.108 -0.506 -13.647 1.00 6.49 +ATOM 520 O SER A 69 -22.284 0.471 -12.915 1.00 6.68 +ATOM 521 CB SER A 69 -21.668 -2.071 -11.571 1.00 6.00 +ATOM 522 OG SER A 69 -22.915 -1.797 -10.943 1.00 6.37 +ATOM 523 N LYS A 70 -22.139 -0.423 -14.986 1.00 5.89 +ATOM 524 CA LYS A 70 -22.339 0.871 -15.677 1.00 6.40 +ATOM 525 C LYS A 70 -23.781 1.390 -15.708 1.00 5.96 +ATOM 526 O LYS A 70 -24.019 2.413 -16.317 1.00 6.07 +ATOM 527 CB LYS A 70 -21.633 0.821 -17.042 1.00 7.44 +ATOM 528 CG LYS A 70 -20.102 0.629 -16.990 1.00 9.46 +ATOM 529 CD LYS A 70 -19.553 1.234 -18.277 1.00 16.88 +ATOM 530 CE LYS A 70 -18.536 2.372 -18.122 1.00 22.46 +ATOM 531 NZ LYS A 70 -18.689 3.387 -19.202 1.00 15.11 +ATOM 532 N ALA A 71 -24.733 0.696 -15.032 1.00 6.82 +ATOM 533 CA ALA A 71 -26.009 1.341 -14.725 1.00 7.04 +ATOM 534 C ALA A 71 -25.853 2.523 -13.778 1.00 6.09 +ATOM 535 O ALA A 71 -26.779 3.319 -13.637 1.00 7.62 +ATOM 536 CB ALA A 71 -27.022 0.310 -14.148 1.00 9.21 +ATOM 537 N TYR A 72 -24.697 2.600 -13.089 1.00 5.89 +ATOM 538 CA TYR A 72 -24.434 3.602 -12.092 1.00 5.48 +ATOM 539 C TYR A 72 -23.480 4.667 -12.614 1.00 6.93 +ATOM 540 O TYR A 72 -22.596 5.129 -11.902 1.00 10.97 +ATOM 541 CB TYR A 72 -23.876 3.038 -10.804 1.00 6.04 +ATOM 542 CG TYR A 72 -24.709 2.018 -10.067 1.00 5.32 +ATOM 543 CD1 TYR A 72 -24.851 0.725 -10.540 1.00 6.44 +ATOM 544 CD2 TYR A 72 -25.337 2.351 -8.852 1.00 5.37 +ATOM 545 CE1 TYR A 72 -25.520 -0.274 -9.809 1.00 6.05 +ATOM 546 CE2 TYR A 72 -26.062 1.345 -8.150 1.00 5.50 +ATOM 547 CZ TYR A 72 -26.131 0.101 -8.602 1.00 5.45 +ATOM 548 OH TYR A 72 -26.811 -0.907 -7.904 1.00 5.90 +ATOM 549 N VAL A 73 -23.649 5.093 -13.851 1.00 6.35 +ATOM 550 CA VAL A 73 -22.853 6.191 -14.429 1.00 6.33 +ATOM 551 C VAL A 73 -23.703 7.424 -14.473 1.00 6.20 +ATOM 552 O VAL A 73 -24.750 7.452 -15.041 1.00 7.07 +ATOM 553 CB VAL A 73 -22.361 5.835 -15.845 1.00 6.52 +ATOM 554 CG1 VAL A 73 -21.559 6.982 -16.411 1.00 7.14 +ATOM 555 CG2 VAL A 73 -21.547 4.527 -15.822 1.00 7.31 +ATOM 556 N LYS A 74 -23.202 8.499 -13.850 1.00 6.23 +ATOM 557 CA LYS A 74 -23.885 9.793 -13.962 1.00 6.68 +ATOM 558 C LYS A 74 -23.772 10.318 -15.405 1.00 6.36 +ATOM 559 O LYS A 74 -22.678 10.450 -15.908 1.00 8.12 +ATOM 560 CB LYS A 74 -23.264 10.803 -13.019 1.00 7.57 +ATOM 561 CG LYS A 74 -23.968 12.102 -12.933 1.00 9.40 +ATOM 562 CD LYS A 74 -23.602 12.900 -11.656 1.00 12.54 +ATOM 563 CE LYS A 74 -24.473 14.148 -11.493 1.00 17.08 +ATOM 564 NZ LYS A 74 -25.862 13.967 -11.411 1.00 20.62 +ATOM 565 N HIS A 75 -24.896 10.603 -15.984 1.00 6.71 +ATOM 566 CA HIS A 75 -24.923 11.125 -17.357 1.00 7.16 +ATOM 567 C HIS A 75 -25.517 12.504 -17.419 1.00 7.70 +ATOM 568 O HIS A 75 -26.551 12.759 -16.813 1.00 8.64 +ATOM 569 CB HIS A 75 -25.738 10.201 -18.313 1.00 7.63 +ATOM 570 CG HIS A 75 -25.039 8.989 -18.728 1.00 6.82 +ATOM 571 ND1 HIS A 75 -24.840 7.874 -17.961 1.00 6.49 +ATOM 572 CD2 HIS A 75 -24.356 8.731 -19.894 1.00 9.03 +ATOM 573 CE1 HIS A 75 -24.124 6.971 -18.661 1.00 6.70 +ATOM 574 NE2 HIS A 75 -23.789 7.495 -19.835 1.00 7.79 +ATOM 575 N PRO A 76 -24.915 13.392 -18.232 1.00 8.49 +ATOM 576 CA PRO A 76 -25.602 14.581 -18.609 1.00 10.53 +ATOM 577 C PRO A 76 -27.006 14.248 -19.180 1.00 8.98 +ATOM 578 O PRO A 76 -27.152 13.258 -19.863 1.00 8.61 +ATOM 579 CB PRO A 76 -24.667 15.174 -19.692 1.00 11.16 +ATOM 580 CG PRO A 76 -23.350 14.585 -19.442 1.00 11.75 +ATOM 581 CD PRO A 76 -23.689 13.197 -19.032 1.00 9.83 +ATOM 582 N ALA A 77 -27.963 15.163 -18.964 1.00 10.28 +ATOM 583 CA ALA A 77 -29.334 14.899 -19.447 1.00 10.98 +ATOM 584 C ALA A 77 -29.415 14.759 -20.941 1.00 10.33 +ATOM 585 O ALA A 77 -30.316 14.112 -21.402 1.00 12.48 +ATOM 586 CB ALA A 77 -30.247 16.028 -18.962 1.00 13.32 +ATOM 587 N ASP A 78 -28.490 15.358 -21.690 1.00 9.43 +ATOM 588 CA ASP A 78 -28.490 15.335 -23.142 1.00 10.16 +ATOM 589 C ASP A 78 -27.651 14.217 -23.724 1.00 9.85 +ATOM 590 O ASP A 78 -27.570 14.164 -24.943 1.00 10.81 +ATOM 591 CB ASP A 78 -28.115 16.673 -23.740 1.00 10.39 +ATOM 592 CG ASP A 78 -29.266 17.498 -24.150 1.00 11.03 +ATOM 593 OD1 ASP A 78 -29.673 17.416 -25.335 1.00 13.43 +ATOM 594 OD2 ASP A 78 -29.815 18.264 -23.328 1.00 10.91 +ATOM 595 N ILE A 79 -27.161 13.275 -22.938 1.00 8.01 +ATOM 596 CA ILE A 79 -26.538 12.039 -23.433 1.00 7.46 +ATOM 597 C ILE A 79 -27.415 10.900 -23.091 1.00 7.31 +ATOM 598 O ILE A 79 -27.580 10.624 -21.881 1.00 8.64 +ATOM 599 CB ILE A 79 -25.078 11.845 -22.898 1.00 7.52 +ATOM 600 CG1 ILE A 79 -24.163 13.031 -23.281 1.00 8.62 +ATOM 601 CG2 ILE A 79 -24.550 10.503 -23.450 1.00 8.06 +ATOM 602 CD1 ILE A 79 -22.663 12.766 -23.013 1.00 8.58 +ATOM 603 N PRO A 80 -28.001 10.195 -24.058 1.00 8.19 +ATOM 604 CA PRO A 80 -28.832 9.050 -23.728 1.00 8.78 +ATOM 605 C PRO A 80 -28.101 8.066 -22.819 1.00 7.57 +ATOM 606 O PRO A 80 -27.030 7.598 -23.170 1.00 7.39 +ATOM 607 CB PRO A 80 -29.147 8.492 -25.121 1.00 11.33 +ATOM 608 CG PRO A 80 -28.909 9.622 -26.103 1.00 10.97 +ATOM 609 CD PRO A 80 -27.623 10.169 -25.664 1.00 8.82 +ATOM 610 N ASP A 81 -28.769 7.663 -21.739 1.00 7.84 +ATOM 611 CA ASP A 81 -28.210 6.751 -20.798 1.00 7.28 +ATOM 612 C ASP A 81 -28.675 5.364 -21.145 1.00 6.85 +ATOM 613 O ASP A 81 -29.557 4.755 -20.504 1.00 7.26 +ATOM 614 CB ASP A 81 -28.548 7.177 -19.366 1.00 7.68 +ATOM 615 CG ASP A 81 -27.858 6.329 -18.282 1.00 7.03 +ATOM 616 OD1 ASP A 81 -27.799 5.089 -18.396 1.00 7.49 +ATOM 617 OD2 ASP A 81 -27.433 6.959 -17.289 1.00 7.49 +ATOM 618 N TYR A 82 -28.100 4.868 -22.258 1.00 6.95 +ATOM 619 CA TYR A 82 -28.494 3.660 -22.891 1.00 6.91 +ATOM 620 C TYR A 82 -28.617 2.483 -21.915 1.00 6.09 +ATOM 621 O TYR A 82 -29.574 1.698 -21.991 1.00 6.32 +ATOM 622 CB TYR A 82 -27.434 3.390 -24.005 1.00 7.74 +ATOM 623 CG TYR A 82 -27.506 2.074 -24.735 1.00 6.27 +ATOM 624 CD1 TYR A 82 -28.441 1.863 -25.725 1.00 6.97 +ATOM 625 CD2 TYR A 82 -26.575 1.081 -24.510 1.00 7.35 +ATOM 626 CE1 TYR A 82 -28.490 0.685 -26.454 1.00 6.48 +ATOM 627 CE2 TYR A 82 -26.596 -0.098 -25.234 1.00 6.66 +ATOM 628 CZ TYR A 82 -27.577 -0.295 -26.203 1.00 6.17 +ATOM 629 OH TYR A 82 -27.572 -1.458 -26.908 1.00 7.37 +ATOM 630 N LEU A 83 -27.631 2.323 -21.039 1.00 5.93 +ATOM 631 CA LEU A 83 -27.679 1.181 -20.142 1.00 5.99 +ATOM 632 C LEU A 83 -28.787 1.307 -19.072 1.00 5.43 +ATOM 633 O LEU A 83 -29.379 0.302 -18.720 1.00 6.39 +ATOM 634 CB LEU A 83 -26.307 0.923 -19.526 1.00 6.64 +ATOM 635 CG LEU A 83 -25.233 0.675 -20.629 1.00 9.18 +ATOM 636 CD1 LEU A 83 -23.858 0.428 -19.986 1.00 11.53 +ATOM 637 CD2 LEU A 83 -25.650 -0.547 -21.431 1.00 9.86 +ATOM 638 N LYS A 84 -29.055 2.525 -18.578 1.00 5.48 +ATOM 639 CA LYS A 84 -30.262 2.632 -17.747 1.00 5.96 +ATOM 640 C LYS A 84 -31.518 2.343 -18.499 1.00 6.41 +ATOM 641 O LYS A 84 -32.444 1.682 -17.993 1.00 7.11 +ATOM 642 CB LYS A 84 -30.357 4.024 -17.107 1.00 6.36 +ATOM 643 CG LYS A 84 -29.380 4.260 -15.928 1.00 5.85 +ATOM 644 CD LYS A 84 -29.745 5.545 -15.191 1.00 6.03 +ATOM 645 CE LYS A 84 -28.818 5.877 -14.032 1.00 6.34 +ATOM 646 NZ LYS A 84 -27.389 6.020 -14.531 1.00 6.14 +ATOM 647 N LEU A 85 -31.618 2.835 -19.727 1.00 6.73 +ATOM 648 CA LEU A 85 -32.815 2.661 -20.553 1.00 7.58 +ATOM 649 C LEU A 85 -33.068 1.255 -20.910 1.00 6.81 +ATOM 650 O LEU A 85 -34.200 0.880 -21.243 1.00 7.75 +ATOM 651 CB LEU A 85 -32.677 3.568 -21.808 1.00 8.85 +ATOM 652 CG LEU A 85 -32.654 5.062 -21.691 1.00 11.13 +ATOM 653 CD1 LEU A 85 -32.220 5.726 -22.988 1.00 13.67 +ATOM 654 CD2 LEU A 85 -33.991 5.582 -21.277 1.00 17.03 +ATOM 655 N SER A 86 -32.047 0.372 -20.814 1.00 6.35 +ATOM 656 CA SER A 86 -32.210 -1.050 -21.147 1.00 6.56 +ATOM 657 C SER A 86 -33.048 -1.877 -20.120 1.00 6.40 +ATOM 658 O SER A 86 -33.473 -2.999 -20.425 1.00 6.66 +ATOM 659 CB SER A 86 -30.868 -1.750 -21.273 1.00 6.04 +ATOM 660 OG SER A 86 -30.214 -2.002 -19.985 1.00 4.78 +ATOM 661 N PHE A 87 -33.255 -1.249 -18.950 1.00 6.91 +ATOM 662 CA PHE A 87 -34.041 -1.967 -17.940 1.00 8.02 +ATOM 663 C PHE A 87 -35.566 -1.761 -18.198 1.00 9.65 +ATOM 664 O PHE A 87 -35.950 -0.795 -18.805 1.00 10.87 +ATOM 665 CB PHE A 87 -33.583 -1.447 -16.581 1.00 8.64 +ATOM 666 CG PHE A 87 -32.203 -1.983 -16.281 1.00 7.62 +ATOM 667 CD1 PHE A 87 -31.083 -1.188 -16.496 1.00 7.30 +ATOM 668 CD2 PHE A 87 -32.019 -3.305 -15.850 1.00 11.02 +ATOM 669 CE1 PHE A 87 -29.794 -1.745 -16.300 1.00 8.87 +ATOM 670 CE2 PHE A 87 -30.754 -3.831 -15.647 1.00 12.08 +ATOM 671 CZ PHE A 87 -29.624 -3.038 -15.855 1.00 11.09 +ATOM 672 N PRO A 88 -36.319 -2.793 -17.609 1.00 11.10 +ATOM 673 CA PRO A 88 -35.878 -3.854 -16.599 1.00 10.31 +ATOM 674 C PRO A 88 -35.220 -5.087 -17.244 1.00 8.79 +ATOM 675 O PRO A 88 -34.532 -5.875 -16.506 1.00 11.68 +ATOM 676 CB PRO A 88 -37.211 -4.328 -15.986 1.00 12.89 +ATOM 677 CG PRO A 88 -38.097 -4.207 -17.167 1.00 11.86 +ATOM 678 CD PRO A 88 -37.926 -2.859 -17.818 1.00 12.09 +ATOM 679 N GLU A 89 -35.326 -5.281 -18.578 1.00 8.70 +ATOM 680 CA GLU A 89 -34.719 -6.518 -19.139 1.00 8.42 +ATOM 681 C GLU A 89 -33.217 -6.493 -18.927 1.00 8.09 +ATOM 682 O GLU A 89 -32.652 -7.506 -18.534 1.00 10.30 +ATOM 683 CB GLU A 89 -35.072 -6.570 -20.624 1.00 9.80 +ATOM 684 CG GLU A 89 -36.491 -6.906 -20.920 1.00 12.59 +ATOM 685 CD GLU A 89 -37.538 -5.722 -20.740 1.00 17.40 +ATOM 686 OE1 GLU A 89 -37.140 -4.460 -20.707 1.00 14.45 +ATOM 687 OE2 GLU A 89 -38.744 -6.073 -20.607 1.00 24.24 +ATOM 688 N GLY A 90 -32.658 -5.297 -19.238 1.00 6.86 +ATOM 689 CA GLY A 90 -31.215 -5.202 -18.961 1.00 7.07 +ATOM 690 C GLY A 90 -30.365 -5.321 -20.233 1.00 5.51 +ATOM 691 O GLY A 90 -30.801 -5.015 -21.350 1.00 6.05 +ATOM 692 N PHE A 91 -29.142 -5.728 -19.988 1.00 6.13 +ATOM 693 CA PHE A 91 -28.134 -5.674 -21.007 1.00 5.64 +ATOM 694 C PHE A 91 -27.094 -6.756 -20.737 1.00 5.71 +ATOM 695 O PHE A 91 -27.004 -7.323 -19.645 1.00 6.61 +ATOM 696 CB PHE A 91 -27.516 -4.287 -21.150 1.00 6.27 +ATOM 697 CG PHE A 91 -26.672 -3.835 -19.968 1.00 6.56 +ATOM 698 CD1 PHE A 91 -25.303 -3.993 -19.980 1.00 7.15 +ATOM 699 CD2 PHE A 91 -27.258 -3.213 -18.853 1.00 7.19 +ATOM 700 CE1 PHE A 91 -24.529 -3.439 -18.911 1.00 7.65 +ATOM 701 CE2 PHE A 91 -26.516 -2.727 -17.833 1.00 7.79 +ATOM 702 CZ PHE A 91 -25.152 -2.869 -17.863 1.00 8.64 +ATOM 703 N LYS A 92 -26.259 -7.010 -21.753 1.00 5.62 +ATOM 704 CA LYS A 92 -25.101 -7.880 -21.642 1.00 6.19 +ATOM 705 C LYS A 92 -23.861 -7.098 -21.994 1.00 5.58 +ATOM 706 O LYS A 92 -23.932 -6.137 -22.772 1.00 7.00 +ATOM 707 CB LYS A 92 -25.250 -9.059 -22.601 1.00 8.35 +ATOM 708 CG LYS A 92 -26.604 -9.767 -22.428 1.00 12.92 +ATOM 709 CD LYS A 92 -26.461 -11.236 -22.168 1.00 17.63 +ATOM 710 CE LYS A 92 -27.612 -11.987 -22.772 1.00 23.42 +ATOM 711 NZ LYS A 92 -27.228 -13.308 -22.142 1.00 26.57 +ATOM 712 N TRP A 93 -22.730 -7.490 -21.439 1.00 5.31 +ATOM 713 CA TRP A 93 -21.484 -6.933 -21.900 1.00 5.94 +ATOM 714 C TRP A 93 -20.431 -8.001 -22.050 1.00 6.22 +ATOM 715 O TRP A 93 -20.466 -9.059 -21.419 1.00 6.66 +ATOM 716 CB TRP A 93 -21.040 -5.733 -21.055 1.00 6.83 +ATOM 717 CG TRP A 93 -20.736 -5.927 -19.550 1.00 6.82 +ATOM 718 CD1 TRP A 93 -21.606 -5.705 -18.451 1.00 8.27 +ATOM 719 CD2 TRP A 93 -19.488 -6.281 -18.955 1.00 5.70 +ATOM 720 NE1 TRP A 93 -20.965 -5.903 -17.288 1.00 7.49 +ATOM 721 CE2 TRP A 93 -19.673 -6.255 -17.520 1.00 6.79 +ATOM 722 CE3 TRP A 93 -18.237 -6.650 -19.424 1.00 5.34 +ATOM 723 CZ2 TRP A 93 -18.665 -6.548 -16.650 1.00 6.41 +ATOM 724 CZ3 TRP A 93 -17.246 -6.930 -18.537 1.00 6.05 +ATOM 725 CH2 TRP A 93 -17.450 -6.881 -17.169 1.00 6.34 +ATOM 726 N GLU A 94 -19.507 -7.713 -22.942 1.00 5.76 +ATOM 727 CA GLU A 94 -18.396 -8.634 -23.289 1.00 6.28 +ATOM 728 C GLU A 94 -17.145 -7.797 -23.379 1.00 5.74 +ATOM 729 O GLU A 94 -17.125 -6.802 -24.108 1.00 7.62 +ATOM 730 CB GLU A 94 -18.641 -9.367 -24.593 1.00 9.02 +ATOM 731 CG GLU A 94 -19.842 -10.303 -24.500 1.00 15.18 +ATOM 732 CD GLU A 94 -20.615 -10.420 -25.814 1.00 25.94 +ATOM 733 OE1 GLU A 94 -20.122 -10.005 -26.900 1.00 27.96 +ATOM 734 OE2 GLU A 94 -21.800 -10.880 -25.784 1.00 33.74 +ATOM 735 N ARG A 95 -16.064 -8.261 -22.767 1.00 4.85 +ATOM 736 CA ARG A 95 -14.852 -7.519 -22.672 1.00 4.80 +ATOM 737 C ARG A 95 -13.648 -8.385 -22.981 1.00 4.82 +ATOM 738 O ARG A 95 -13.585 -9.539 -22.620 1.00 5.42 +ATOM 739 CB ARG A 95 -14.723 -6.979 -21.167 1.00 4.86 +ATOM 740 CG ARG A 95 -13.452 -6.224 -20.868 1.00 5.39 +ATOM 741 CD ARG A 95 -13.517 -5.605 -19.480 1.00 5.89 +ATOM 742 NE ARG A 95 -14.507 -4.517 -19.518 1.00 6.46 +ATOM 743 CZ ARG A 95 -15.014 -3.929 -18.446 1.00 7.17 +ATOM 744 NH1 ARG A 95 -14.720 -4.415 -17.207 1.00 7.27 +ATOM 745 NH2 ARG A 95 -15.819 -2.903 -18.587 1.00 9.19 +ATOM 746 N VAL A 96 -12.654 -7.738 -23.610 1.00 4.71 +ATOM 747 CA VAL A 96 -11.325 -8.291 -23.747 1.00 4.73 +ATOM 748 C VAL A 96 -10.337 -7.283 -23.147 1.00 4.85 +ATOM 749 O VAL A 96 -10.374 -6.104 -23.468 1.00 5.05 +ATOM 750 CB VAL A 96 -10.981 -8.567 -25.243 1.00 6.53 +ATOM 751 CG1 VAL A 96 -11.366 -7.364 -26.112 1.00 8.19 +ATOM 752 CG2 VAL A 96 -9.562 -8.997 -25.430 1.00 10.01 +ATOM 753 N MET A 97 -9.417 -7.824 -22.341 1.00 4.89 +ATOM 754 CA MET A 97 -8.260 -7.066 -21.810 1.00 4.81 +ATOM 755 C MET A 97 -7.013 -7.770 -22.272 1.00 5.10 +ATOM 756 O MET A 97 -6.786 -8.902 -21.980 1.00 5.86 +ATOM 757 CB MET A 97 -8.266 -7.081 -20.251 1.00 5.57 +ATOM 758 CG MET A 97 -9.578 -6.642 -19.608 1.00 5.77 +ATOM 759 SD MET A 97 -9.503 -6.703 -17.814 1.00 6.81 +ATOM 760 CE MET A 97 -8.613 -5.183 -17.450 1.00 8.65 +ATOM 761 N ASN A 98 -6.180 -6.960 -23.003 1.00 4.68 +ATOM 762 CA ASN A 98 -4.856 -7.436 -23.384 1.00 5.03 +ATOM 763 C ASN A 98 -3.842 -6.713 -22.539 1.00 4.96 +ATOM 764 O ASN A 98 -3.614 -5.517 -22.707 1.00 5.69 +ATOM 765 CB ASN A 98 -4.613 -7.097 -24.902 1.00 5.35 +ATOM 766 CG ASN A 98 -4.750 -8.325 -25.753 1.00 5.06 +ATOM 767 OD1 ASN A 98 -3.840 -8.657 -26.505 1.00 6.16 +ATOM 768 ND2 ASN A 98 -5.893 -8.966 -25.640 1.00 6.05 +ATOM 769 N PHE A 99 -3.210 -7.474 -21.618 1.00 5.21 +ATOM 770 CA PHE A 99 -2.165 -6.898 -20.777 1.00 5.86 +ATOM 771 C PHE A 99 -0.838 -6.904 -21.516 1.00 5.88 +ATOM 772 O PHE A 99 -0.572 -7.715 -22.396 1.00 6.78 +ATOM 773 CB PHE A 99 -2.044 -7.713 -19.470 1.00 6.10 +ATOM 774 CG PHE A 99 -3.275 -7.570 -18.619 1.00 6.45 +ATOM 775 CD1 PHE A 99 -4.390 -8.437 -18.789 1.00 7.34 +ATOM 776 CD2 PHE A 99 -3.354 -6.532 -17.682 1.00 7.80 +ATOM 777 CE1 PHE A 99 -5.537 -8.292 -17.964 1.00 8.67 +ATOM 778 CE2 PHE A 99 -4.533 -6.432 -16.859 1.00 8.93 +ATOM 779 CZ PHE A 99 -5.573 -7.303 -17.002 1.00 9.26 +ATOM 780 N GLU A 100 0.045 -5.998 -21.071 1.00 6.63 +ATOM 781 CA GLU A 100 1.278 -5.713 -21.844 1.00 7.26 +ATOM 782 C GLU A 100 2.229 -6.896 -21.891 1.00 7.70 +ATOM 783 O GLU A 100 3.111 -6.885 -22.770 1.00 10.28 +ATOM 784 CB GLU A 100 1.946 -4.485 -21.228 1.00 8.32 +ATOM 785 CG GLU A 100 2.321 -4.650 -19.741 1.00 8.93 +ATOM 786 CD GLU A 100 3.205 -3.527 -19.239 1.00 8.75 +ATOM 787 OE1 GLU A 100 2.787 -2.363 -19.113 1.00 9.94 +ATOM 788 OE2 GLU A 100 4.357 -3.864 -18.929 1.00 12.40 +ATOM 789 N ASP A 101 2.150 -7.853 -20.994 1.00 6.69 +ATOM 790 CA ASP A 101 3.010 -9.028 -21.006 1.00 7.70 +ATOM 791 C ASP A 101 2.366 -10.228 -21.607 1.00 8.10 +ATOM 792 O ASP A 101 2.916 -11.319 -21.419 1.00 9.88 +ATOM 793 CB ASP A 101 3.501 -9.312 -19.605 1.00 8.45 +ATOM 794 CG ASP A 101 2.436 -9.708 -18.632 1.00 7.83 +ATOM 795 OD1 ASP A 101 2.794 -9.963 -17.433 1.00 8.66 +ATOM 796 OD2 ASP A 101 1.220 -9.689 -19.011 1.00 8.05 +ATOM 797 N GLY A 102 1.227 -10.061 -22.346 1.00 7.49 +ATOM 798 CA GLY A 102 0.596 -11.175 -22.997 1.00 8.04 +ATOM 799 C GLY A 102 -0.517 -11.836 -22.178 1.00 6.81 +ATOM 800 O GLY A 102 -1.222 -12.700 -22.701 1.00 7.07 +ATOM 801 N GLY A 103 -0.684 -11.415 -20.924 1.00 6.18 +ATOM 802 CA GLY A 103 -1.877 -11.911 -20.220 1.00 5.86 +ATOM 803 C GLY A 103 -3.130 -11.405 -20.874 1.00 5.13 +ATOM 804 O GLY A 103 -3.174 -10.330 -21.424 1.00 5.49 +ATOM 805 N VAL A 104 -4.177 -12.244 -20.781 1.00 4.83 +ATOM 806 CA VAL A 104 -5.440 -11.932 -21.389 1.00 4.82 +ATOM 807 C VAL A 104 -6.545 -12.210 -20.394 1.00 4.54 +ATOM 808 O VAL A 104 -6.583 -13.257 -19.759 1.00 5.41 +ATOM 809 CB VAL A 104 -5.681 -12.825 -22.651 1.00 5.20 +ATOM 810 CG1 VAL A 104 -6.938 -12.401 -23.405 1.00 5.52 +ATOM 811 CG2 VAL A 104 -4.468 -12.706 -23.560 1.00 5.49 +ATOM 812 N VAL A 105 -7.515 -11.279 -20.299 1.00 5.07 +ATOM 813 CA VAL A 105 -8.779 -11.560 -19.601 1.00 4.88 +ATOM 814 C VAL A 105 -9.934 -11.333 -20.562 1.00 5.00 +ATOM 815 O VAL A 105 -10.035 -10.241 -21.143 1.00 5.74 +ATOM 816 CB VAL A 105 -8.901 -10.637 -18.343 1.00 5.53 +ATOM 817 CG1 VAL A 105 -10.340 -10.705 -17.779 1.00 8.04 +ATOM 818 CG2 VAL A 105 -7.911 -11.056 -17.296 1.00 7.70 +ATOM 819 N THR A 106 -10.800 -12.310 -20.673 1.00 4.62 +ATOM 820 CA THR A 106 -12.031 -11.997 -21.327 1.00 4.58 +ATOM 821 C THR A 106 -13.178 -12.353 -20.378 1.00 4.68 +ATOM 822 O THR A 106 -13.099 -13.196 -19.487 1.00 5.32 +ATOM 823 CB THR A 106 -12.204 -12.846 -22.607 1.00 2.76 +ATOM 824 OG1 THR A 106 -13.452 -12.517 -23.280 1.00 5.20 +ATOM 825 CG2 THR A 106 -12.279 -14.316 -22.242 1.00 5.15 +ATOM 826 N VAL A 107 -14.237 -11.577 -20.576 1.00 4.86 +ATOM 827 CA VAL A 107 -15.336 -11.522 -19.641 1.00 5.16 +ATOM 828 C VAL A 107 -16.631 -11.516 -20.452 1.00 5.00 +ATOM 829 O VAL A 107 -16.733 -10.810 -21.446 1.00 5.02 +ATOM 830 CB VAL A 107 -15.299 -10.271 -18.745 1.00 5.18 +ATOM 831 CG1 VAL A 107 -16.289 -10.409 -17.575 1.00 7.94 +ATOM 832 CG2 VAL A 107 -13.872 -10.075 -18.168 1.00 9.44 +ATOM 833 N THR A 108 -17.657 -12.170 -19.948 1.00 5.63 +ATOM 834 CA THR A 108 -19.020 -11.977 -20.436 1.00 5.97 +ATOM 835 C THR A 108 -19.876 -11.746 -19.176 1.00 6.14 +ATOM 836 O THR A 108 -19.602 -12.300 -18.097 1.00 7.54 +ATOM 837 CB THR A 108 -19.462 -13.114 -21.433 1.00 6.66 +ATOM 838 OG1 THR A 108 -18.814 -12.921 -22.675 1.00 7.82 +ATOM 839 CG2 THR A 108 -20.871 -13.001 -21.750 1.00 6.78 +ATOM 840 N GLN A 109 -20.924 -10.962 -19.336 1.00 5.37 +ATOM 841 CA GLN A 109 -21.721 -10.541 -18.212 1.00 5.13 +ATOM 842 C GLN A 109 -23.137 -10.322 -18.609 1.00 5.01 +ATOM 843 O GLN A 109 -23.429 -9.777 -19.706 1.00 5.57 +ATOM 844 CB GLN A 109 -21.122 -9.263 -17.631 1.00 5.73 +ATOM 845 CG GLN A 109 -21.481 -8.972 -16.175 1.00 6.52 +ATOM 846 CD GLN A 109 -22.747 -8.169 -16.023 1.00 5.85 +ATOM 847 OE1 GLN A 109 -23.544 -7.952 -16.958 1.00 6.16 +ATOM 848 NE2 GLN A 109 -23.004 -7.730 -14.781 1.00 6.99 +ATOM 849 N ASP A 110 -24.084 -10.703 -17.733 1.00 5.03 +ATOM 850 CA ASP A 110 -25.467 -10.453 -17.894 1.00 5.17 +ATOM 851 C ASP A 110 -25.958 -9.550 -16.734 1.00 4.91 +ATOM 852 O ASP A 110 -25.664 -9.854 -15.564 1.00 5.51 +ATOM 853 CB ASP A 110 -26.275 -11.763 -17.868 1.00 6.66 +ATOM 854 CG ASP A 110 -27.510 -11.672 -18.762 1.00 8.15 +ATOM 855 OD1 ASP A 110 -28.150 -10.666 -18.672 1.00 16.09 +ATOM 856 OD2 ASP A 110 -27.846 -12.599 -19.453 1.00 12.85 +ATOM 857 N SER A 111 -26.669 -8.494 -17.061 1.00 5.17 +ATOM 858 CA SER A 111 -27.268 -7.565 -16.107 1.00 5.21 +ATOM 859 C SER A 111 -28.757 -7.542 -16.267 1.00 5.07 +ATOM 860 O SER A 111 -29.286 -7.288 -17.361 1.00 6.51 +ATOM 861 CB SER A 111 -26.676 -6.175 -16.295 1.00 5.81 +ATOM 862 OG SER A 111 -25.300 -6.155 -16.012 1.00 5.81 +ATOM 863 N SER A 112 -29.487 -7.795 -15.179 1.00 6.33 +ATOM 864 CA SER A 112 -30.946 -7.733 -15.225 1.00 7.42 +ATOM 865 C SER A 112 -31.444 -7.107 -13.923 1.00 6.80 +ATOM 866 O SER A 112 -30.666 -6.746 -13.066 1.00 5.82 +ATOM 867 CB SER A 112 -31.527 -9.148 -15.337 1.00 9.42 +ATOM 868 OG SER A 112 -31.129 -9.963 -14.169 1.00 10.95 +ATOM 869 N LEU A 113 -32.751 -6.914 -13.863 1.00 9.76 +ATOM 870 CA LEU A 113 -33.383 -6.277 -12.707 1.00 9.28 +ATOM 871 C LEU A 113 -34.416 -7.283 -12.219 1.00 9.44 +ATOM 872 O LEU A 113 -35.281 -7.687 -12.993 1.00 13.51 +ATOM 873 CB LEU A 113 -34.008 -4.956 -13.181 1.00 10.33 +ATOM 874 CG LEU A 113 -34.759 -4.195 -12.151 1.00 11.54 +ATOM 875 CD1 LEU A 113 -33.918 -3.751 -10.991 1.00 12.56 +ATOM 876 CD2 LEU A 113 -35.397 -2.957 -12.801 1.00 17.11 +ATOM 877 N GLN A 114 -34.331 -7.683 -10.942 1.00 8.90 +ATOM 878 CA GLN A 114 -35.251 -8.626 -10.388 1.00 9.61 +ATOM 879 C GLN A 114 -35.594 -8.224 -8.941 1.00 7.60 +ATOM 880 O GLN A 114 -34.706 -7.961 -8.133 1.00 7.92 +ATOM 881 CB GLN A 114 -34.624 -10.023 -10.575 1.00 9.79 +ATOM 882 CG GLN A 114 -34.216 -10.370 -11.977 1.00 13.54 +ATOM 883 CD GLN A 114 -33.723 -11.784 -12.086 1.00 14.26 +ATOM 884 OE1 GLN A 114 -34.235 -12.659 -11.361 1.00 18.84 +ATOM 885 NE2 GLN A 114 -32.782 -12.035 -12.988 1.00 12.23 +ATOM 886 N ASP A 115 -36.881 -8.177 -8.687 1.00 7.36 +ATOM 887 CA ASP A 115 -37.351 -7.815 -7.361 1.00 8.86 +ATOM 888 C ASP A 115 -36.724 -6.528 -6.882 1.00 7.32 +ATOM 889 O ASP A 115 -36.437 -6.373 -5.686 1.00 9.43 +ATOM 890 CB ASP A 115 -37.213 -8.933 -6.356 1.00 11.22 +ATOM 891 CG ASP A 115 -38.028 -10.190 -6.732 1.00 15.76 +ATOM 892 OD1 ASP A 115 -38.944 -10.126 -7.561 1.00 19.77 +ATOM 893 OD2 ASP A 115 -37.758 -11.218 -6.129 1.00 22.51 +ATOM 894 N GLY A 116 -36.546 -5.576 -7.780 1.00 6.33 +ATOM 895 CA GLY A 116 -36.074 -4.253 -7.428 1.00 6.69 +ATOM 896 C GLY A 116 -34.605 -4.101 -7.242 1.00 5.33 +ATOM 897 O GLY A 116 -34.161 -3.016 -6.872 1.00 6.95 +ATOM 898 N GLU A 117 -33.822 -5.162 -7.512 1.00 5.37 +ATOM 899 CA GLU A 117 -32.365 -5.067 -7.382 1.00 5.74 +ATOM 900 C GLU A 117 -31.762 -5.474 -8.728 1.00 5.72 +ATOM 901 O GLU A 117 -32.261 -6.361 -9.429 1.00 6.76 +ATOM 902 CB GLU A 117 -31.820 -5.994 -6.312 1.00 7.05 +ATOM 903 CG GLU A 117 -32.308 -5.689 -4.927 1.00 7.95 +ATOM 904 CD GLU A 117 -31.591 -6.361 -3.797 1.00 9.11 +ATOM 905 OE1 GLU A 117 -30.540 -6.975 -4.010 1.00 10.04 +ATOM 906 OE2 GLU A 117 -32.022 -6.118 -2.664 1.00 12.47 +ATOM 907 N PHE A 118 -30.577 -4.911 -9.045 1.00 4.99 +ATOM 908 CA PHE A 118 -29.837 -5.420 -10.191 1.00 5.21 +ATOM 909 C PHE A 118 -29.223 -6.780 -9.876 1.00 5.84 +ATOM 910 O PHE A 118 -28.737 -6.989 -8.723 1.00 6.42 +ATOM 911 CB PHE A 118 -28.716 -4.459 -10.601 1.00 6.29 +ATOM 912 CG PHE A 118 -29.196 -3.101 -11.010 1.00 5.55 +ATOM 913 CD1 PHE A 118 -28.847 -1.958 -10.311 1.00 6.67 +ATOM 914 CD2 PHE A 118 -29.955 -2.960 -12.200 1.00 6.70 +ATOM 915 CE1 PHE A 118 -29.172 -0.721 -10.723 1.00 7.85 +ATOM 916 CE2 PHE A 118 -30.325 -1.714 -12.607 1.00 7.88 +ATOM 917 CZ PHE A 118 -29.939 -0.565 -11.903 1.00 7.75 +ATOM 918 N ILE A 119 -29.201 -7.671 -10.845 1.00 5.45 +ATOM 919 CA ILE A 119 -28.592 -9.004 -10.710 1.00 5.25 +ATOM 920 C ILE A 119 -27.524 -9.088 -11.770 1.00 4.91 +ATOM 921 O ILE A 119 -27.833 -8.941 -12.987 1.00 5.56 +ATOM 922 CB ILE A 119 -29.652 -10.086 -10.908 1.00 7.26 +ATOM 923 CG1 ILE A 119 -30.811 -9.944 -9.964 1.00 8.69 +ATOM 924 CG2 ILE A 119 -28.975 -11.442 -10.833 1.00 9.21 +ATOM 925 CD1 ILE A 119 -30.444 -9.982 -8.504 1.00 10.53 +ATOM 926 N TYR A 120 -26.305 -9.337 -11.359 1.00 4.68 +ATOM 927 CA TYR A 120 -25.160 -9.432 -12.243 1.00 4.92 +ATOM 928 C TYR A 120 -24.612 -10.884 -12.207 1.00 5.23 +ATOM 929 O TYR A 120 -24.421 -11.494 -11.155 1.00 4.72 +ATOM 930 CB TYR A 120 -24.052 -8.481 -11.785 1.00 5.83 +ATOM 931 CG TYR A 120 -24.416 -7.020 -11.750 1.00 5.38 +ATOM 932 CD1 TYR A 120 -25.363 -6.437 -12.586 1.00 5.95 +ATOM 933 CD2 TYR A 120 -23.763 -6.191 -10.826 1.00 6.85 +ATOM 934 CE1 TYR A 120 -25.569 -5.092 -12.583 1.00 6.75 +ATOM 935 CE2 TYR A 120 -23.978 -4.834 -10.798 1.00 6.75 +ATOM 936 CZ TYR A 120 -24.899 -4.268 -11.702 1.00 6.90 +ATOM 937 OH TYR A 120 -25.103 -2.928 -11.711 1.00 7.36 +ATOM 938 N LYS A 121 -24.389 -11.412 -13.421 1.00 5.18 +ATOM 939 CA LYS A 121 -23.811 -12.724 -13.571 1.00 5.73 +ATOM 940 C LYS A 121 -22.559 -12.565 -14.423 1.00 4.64 +ATOM 941 O LYS A 121 -22.696 -12.171 -15.601 1.00 5.58 +ATOM 942 CB LYS A 121 -24.855 -13.615 -14.271 1.00 6.31 +ATOM 943 CG LYS A 121 -26.014 -13.903 -13.337 1.00 9.42 +ATOM 944 CD LYS A 121 -25.571 -14.743 -12.145 1.00 14.75 +ATOM 945 CE LYS A 121 -25.243 -16.325 -12.459 1.00 14.23 +ATOM 946 NZ LYS A 121 -24.797 -17.479 -11.683 1.00 20.92 +ATOM 947 N VAL A 122 -21.382 -12.829 -13.896 1.00 5.03 +ATOM 948 CA VAL A 122 -20.128 -12.581 -14.564 1.00 4.85 +ATOM 949 C VAL A 122 -19.405 -13.909 -14.804 1.00 4.56 +ATOM 950 O VAL A 122 -19.319 -14.745 -13.917 1.00 5.24 +ATOM 951 CB VAL A 122 -19.208 -11.637 -13.711 1.00 5.11 +ATOM 952 CG1 VAL A 122 -18.084 -11.116 -14.589 1.00 6.83 +ATOM 953 CG2 VAL A 122 -19.995 -10.531 -13.033 1.00 6.88 +ATOM 954 N LYS A 123 -18.835 -14.072 -16.049 1.00 4.60 +ATOM 955 CA LYS A 123 -17.980 -15.209 -16.337 1.00 4.91 +ATOM 956 C LYS A 123 -16.665 -14.676 -16.824 1.00 5.06 +ATOM 957 O LYS A 123 -16.638 -13.800 -17.672 1.00 6.03 +ATOM 958 CB LYS A 123 -18.636 -16.096 -17.450 1.00 6.83 +ATOM 959 CG LYS A 123 -20.076 -16.457 -17.125 1.00 10.14 +ATOM 960 CD LYS A 123 -21.093 -16.114 -18.058 1.00 17.48 +ATOM 961 CE LYS A 123 -22.347 -16.819 -17.774 1.00 24.62 +ATOM 962 NZ LYS A 123 -23.398 -16.598 -18.859 1.00 23.91 +ATOM 963 N LEU A 124 -15.557 -15.212 -16.306 1.00 5.18 +ATOM 964 CA LEU A 124 -14.247 -14.674 -16.595 1.00 4.82 +ATOM 965 C LEU A 124 -13.261 -15.783 -16.936 1.00 4.77 +ATOM 966 O LEU A 124 -13.211 -16.801 -16.298 1.00 6.00 +ATOM 967 CB LEU A 124 -13.759 -13.873 -15.355 1.00 5.92 +ATOM 968 CG LEU A 124 -12.384 -13.206 -15.509 1.00 5.44 +ATOM 969 CD1 LEU A 124 -12.407 -11.850 -14.782 1.00 7.32 +ATOM 970 CD2 LEU A 124 -11.261 -14.151 -14.974 1.00 6.72 +ATOM 971 N ARG A 125 -12.411 -15.502 -17.945 1.00 4.61 +ATOM 972 CA ARG A 125 -11.362 -16.447 -18.288 1.00 5.38 +ATOM 973 C ARG A 125 -10.081 -15.606 -18.480 1.00 4.82 +ATOM 974 O ARG A 125 -9.940 -14.813 -19.414 1.00 5.52 +ATOM 975 CB ARG A 125 -11.688 -17.323 -19.538 1.00 4.58 +ATOM 976 CG ARG A 125 -10.549 -18.137 -20.080 1.00 5.47 +ATOM 977 CD ARG A 125 -11.273 -19.333 -20.952 1.00 9.26 +ATOM 978 NE ARG A 125 -12.239 -18.998 -21.942 1.00 10.99 +ATOM 979 CZ ARG A 125 -11.960 -18.582 -23.205 1.00 10.55 +ATOM 980 NH1 ARG A 125 -12.943 -18.258 -24.006 1.00 14.67 +ATOM 981 NH2 ARG A 125 -10.694 -18.494 -23.638 1.00 13.92 +ATOM 982 N GLY A 126 -9.140 -15.814 -17.581 1.00 5.36 +ATOM 983 CA GLY A 126 -7.841 -15.176 -17.623 1.00 5.16 +ATOM 984 C GLY A 126 -6.774 -16.210 -17.946 1.00 4.73 +ATOM 985 O GLY A 126 -6.754 -17.279 -17.393 1.00 5.29 +ATOM 986 N THR A 127 -5.929 -15.880 -18.942 1.00 4.79 +ATOM 987 CA THR A 127 -4.958 -16.853 -19.428 1.00 5.19 +ATOM 988 C THR A 127 -3.644 -16.160 -19.750 1.00 5.11 +ATOM 989 O THR A 127 -3.548 -14.995 -19.973 1.00 5.50 +ATOM 990 CB THR A 127 -5.494 -17.564 -20.717 1.00 5.62 +ATOM 991 OG1 THR A 127 -4.556 -18.540 -21.106 1.00 5.84 +ATOM 992 CG2 THR A 127 -5.767 -16.549 -21.803 1.00 6.67 +ATOM 993 N ASN A 128 -2.613 -17.043 -19.743 1.00 6.19 +ATOM 994 CA ASN A 128 -1.262 -16.721 -20.186 1.00 5.83 +ATOM 995 C ASN A 128 -0.615 -15.501 -19.474 1.00 6.45 +ATOM 996 O ASN A 128 0.180 -14.608 -20.044 1.00 5.07 +ATOM 997 CB ASN A 128 -1.215 -16.559 -21.736 1.00 4.91 +ATOM 998 CG ASN A 128 0.222 -16.390 -22.246 1.00 9.09 +ATOM 999 OD1 ASN A 128 1.044 -17.269 -22.020 1.00 12.52 +ATOM 1000 ND2 ASN A 128 0.542 -15.291 -22.896 1.00 11.21 +ATOM 1001 N PHE A 129 -0.922 -15.520 -18.178 1.00 5.95 +ATOM 1002 CA PHE A 129 -0.147 -14.631 -17.308 1.00 6.20 +ATOM 1003 C PHE A 129 1.174 -15.302 -16.990 1.00 6.98 +ATOM 1004 O PHE A 129 1.188 -16.436 -16.499 1.00 7.57 +ATOM 1005 CB PHE A 129 -0.946 -14.326 -16.044 1.00 5.66 +ATOM 1006 CG PHE A 129 -2.097 -13.398 -16.315 1.00 5.86 +ATOM 1007 CD1 PHE A 129 -3.398 -13.864 -16.418 1.00 6.46 +ATOM 1008 CD2 PHE A 129 -1.882 -12.068 -16.464 1.00 6.37 +ATOM 1009 CE1 PHE A 129 -4.417 -12.945 -16.695 1.00 7.39 +ATOM 1010 CE2 PHE A 129 -2.900 -11.178 -16.739 1.00 5.99 +ATOM 1011 CZ PHE A 129 -4.179 -11.642 -16.857 1.00 6.13 +ATOM 1012 N PRO A 130 2.295 -14.587 -17.127 1.00 6.84 +ATOM 1013 CA PRO A 130 3.578 -15.222 -16.744 1.00 7.84 +ATOM 1014 C PRO A 130 3.567 -15.588 -15.250 1.00 7.19 +ATOM 1015 O PRO A 130 3.103 -14.823 -14.421 1.00 7.26 +ATOM 1016 CB PRO A 130 4.594 -14.089 -17.045 1.00 8.96 +ATOM 1017 CG PRO A 130 3.834 -12.779 -16.774 1.00 9.88 +ATOM 1018 CD PRO A 130 2.411 -13.195 -17.134 1.00 7.56 +ATOM 1019 N SER A 131 4.162 -16.722 -14.938 1.00 8.81 +ATOM 1020 CA SER A 131 4.195 -17.142 -13.563 1.00 10.80 +ATOM 1021 C SER A 131 4.883 -16.192 -12.609 1.00 9.89 +ATOM 1022 O SER A 131 4.552 -16.174 -11.434 1.00 11.43 +ATOM 1023 CB SER A 131 4.776 -18.556 -13.418 1.00 14.65 +ATOM 1024 OG SER A 131 4.012 -19.484 -14.123 1.00 19.79 +ATOM 1025 N ASP A 132 5.875 -15.493 -13.140 1.00 9.28 +ATOM 1026 CA ASP A 132 6.667 -14.554 -12.343 1.00 10.71 +ATOM 1027 C ASP A 132 6.225 -13.104 -12.597 1.00 10.46 +ATOM 1028 O ASP A 132 6.941 -12.128 -12.169 1.00 11.82 +ATOM 1029 CB ASP A 132 8.148 -14.671 -12.705 1.00 13.72 +ATOM 1030 CG ASP A 132 8.477 -14.499 -14.234 1.00 16.56 +ATOM 1031 OD1 ASP A 132 8.688 -13.331 -14.734 1.00 16.72 +ATOM 1032 OD2 ASP A 132 8.532 -15.592 -14.906 1.00 23.89 +ATOM 1033 N GLY A 133 5.089 -12.894 -13.255 1.00 7.87 +ATOM 1034 CA GLY A 133 4.610 -11.566 -13.511 1.00 8.08 +ATOM 1035 C GLY A 133 3.807 -10.971 -12.370 1.00 6.41 +ATOM 1036 O GLY A 133 3.575 -11.648 -11.354 1.00 7.42 +ATOM 1037 N PRO A 134 3.376 -9.742 -12.540 1.00 6.50 +ATOM 1038 CA PRO A 134 2.776 -9.042 -11.419 1.00 6.85 +ATOM 1039 C PRO A 134 1.406 -9.525 -10.997 1.00 5.79 +ATOM 1040 O PRO A 134 0.983 -9.342 -9.858 1.00 6.30 +ATOM 1041 CB PRO A 134 2.732 -7.595 -11.884 1.00 8.27 +ATOM 1042 CG PRO A 134 2.771 -7.638 -13.351 1.00 7.66 +ATOM 1043 CD PRO A 134 3.658 -8.849 -13.678 1.00 7.10 +ATOM 1044 N VAL A 135 0.676 -10.164 -11.939 1.00 5.80 +ATOM 1045 CA VAL A 135 -0.630 -10.720 -11.617 1.00 5.43 +ATOM 1046 C VAL A 135 -0.466 -11.975 -10.759 1.00 5.58 +ATOM 1047 O VAL A 135 -1.043 -12.063 -9.675 1.00 5.97 +ATOM 1048 CB VAL A 135 -1.449 -10.936 -12.886 1.00 5.77 +ATOM 1049 CG1 VAL A 135 -2.723 -11.769 -12.627 1.00 6.06 +ATOM 1050 CG2 VAL A 135 -1.753 -9.592 -13.522 1.00 6.19 +ATOM 1051 N MET A 136 0.309 -12.949 -11.255 1.00 6.23 +ATOM 1052 CA MET A 136 0.434 -14.179 -10.487 1.00 7.05 +ATOM 1053 C MET A 136 1.253 -14.037 -9.221 1.00 7.20 +ATOM 1054 O MET A 136 1.114 -14.854 -8.325 1.00 9.47 +ATOM 1055 CB MET A 136 1.017 -15.333 -11.341 1.00 7.11 +ATOM 1056 CG MET A 136 0.157 -15.638 -12.634 1.00 7.50 +ATOM 1057 SD MET A 136 -1.608 -15.840 -12.359 1.00 8.69 +ATOM 1058 CE MET A 136 -1.683 -17.297 -11.446 1.00 12.60 +ATOM 1059 N GLN A 137 2.093 -13.013 -9.152 1.00 6.71 +ATOM 1060 CA GLN A 137 2.881 -12.738 -7.947 1.00 7.15 +ATOM 1061 C GLN A 137 2.247 -11.695 -7.028 1.00 6.95 +ATOM 1062 O GLN A 137 2.837 -11.362 -5.985 1.00 8.13 +ATOM 1063 CB GLN A 137 4.342 -12.329 -8.345 1.00 9.26 +ATOM 1064 CG GLN A 137 5.033 -13.456 -9.083 1.00 10.80 +ATOM 1065 CD GLN A 137 5.362 -14.636 -8.252 1.00 17.98 +ATOM 1066 OE1 GLN A 137 5.725 -14.476 -7.127 1.00 22.00 +ATOM 1067 NE2 GLN A 137 5.219 -15.862 -8.811 1.00 21.06 +ATOM 1068 N LYS A 138 1.065 -11.201 -7.380 1.00 6.53 +ATOM 1069 CA LYS A 138 0.352 -10.284 -6.524 1.00 6.67 +ATOM 1070 C LYS A 138 1.169 -9.017 -6.186 1.00 7.02 +ATOM 1071 O LYS A 138 1.321 -8.643 -5.014 1.00 7.74 +ATOM 1072 CB LYS A 138 -0.194 -10.934 -5.256 1.00 7.48 +ATOM 1073 CG LYS A 138 -1.456 -10.202 -4.743 1.00 8.59 +ATOM 1074 CD LYS A 138 -2.325 -11.033 -3.845 1.00 11.08 +ATOM 1075 CE LYS A 138 -2.218 -10.642 -2.387 1.00 13.53 +ATOM 1076 NZ LYS A 138 -0.878 -11.056 -1.855 1.00 14.65 +ATOM 1077 N LYS A 139 1.661 -8.366 -7.233 1.00 6.70 +ATOM 1078 CA LYS A 139 2.539 -7.213 -7.090 1.00 7.19 +ATOM 1079 C LYS A 139 1.874 -5.917 -7.516 1.00 6.50 +ATOM 1080 O LYS A 139 2.584 -4.952 -7.860 1.00 8.97 +ATOM 1081 CB LYS A 139 3.808 -7.392 -7.984 1.00 9.93 +ATOM 1082 CG LYS A 139 4.615 -8.578 -7.555 1.00 15.74 +ATOM 1083 CD LYS A 139 5.598 -9.182 -8.311 1.00 23.74 +ATOM 1084 CE LYS A 139 6.697 -8.495 -8.912 1.00 25.34 +ATOM 1085 NZ LYS A 139 7.664 -8.158 -7.728 1.00 24.64 +ATOM 1086 N THR A 140 0.546 -5.873 -7.524 1.00 6.65 +ATOM 1087 CA THR A 140 -0.161 -4.700 -7.994 1.00 6.89 +ATOM 1088 C THR A 140 -0.799 -3.952 -6.822 1.00 6.69 +ATOM 1089 O THR A 140 -0.976 -4.527 -5.719 1.00 7.84 +ATOM 1090 CB THR A 140 -1.245 -5.104 -9.041 1.00 7.30 +ATOM 1091 OG1 THR A 140 -2.294 -5.867 -8.425 1.00 7.42 +ATOM 1092 CG2 THR A 140 -0.626 -5.910 -10.158 1.00 8.56 +ATOM 1093 N MET A 141 -1.148 -2.704 -7.066 1.00 6.52 +ATOM 1094 CA MET A 141 -1.551 -1.744 -6.049 1.00 8.11 +ATOM 1095 C MET A 141 -2.692 -0.905 -6.504 1.00 6.70 +ATOM 1096 O MET A 141 -2.734 0.281 -6.162 1.00 9.06 +ATOM 1097 CB MET A 141 -0.319 -0.876 -5.648 1.00 7.98 +ATOM 1098 CG MET A 141 -0.173 -0.555 -4.178 1.00 12.54 +ATOM 1099 SD MET A 141 1.498 -0.371 -3.654 1.00 16.76 +ATOM 1100 CE MET A 141 1.879 1.162 -4.533 1.00 17.41 +ATOM 1101 N GLY A 142 -3.641 -1.441 -7.245 1.00 6.21 +ATOM 1102 CA GLY A 142 -4.857 -0.691 -7.642 1.00 6.71 +ATOM 1103 C GLY A 142 -4.663 0.091 -8.935 1.00 5.61 +ATOM 1104 O GLY A 142 -3.549 0.337 -9.451 1.00 6.48 +ATOM 1105 N TRP A 143 -5.822 0.405 -9.525 1.00 5.69 +ATOM 1106 CA TRP A 143 -5.889 1.097 -10.824 1.00 5.99 +ATOM 1107 C TRP A 143 -5.771 2.577 -10.711 1.00 6.44 +ATOM 1108 O TRP A 143 -6.326 3.217 -9.805 1.00 8.10 +ATOM 1109 CB TRP A 143 -7.226 0.765 -11.475 1.00 6.29 +ATOM 1110 CG TRP A 143 -7.392 -0.696 -11.823 1.00 5.70 +ATOM 1111 CD1 TRP A 143 -8.079 -1.630 -11.095 1.00 6.32 +ATOM 1112 CD2 TRP A 143 -6.838 -1.396 -12.945 1.00 6.13 +ATOM 1113 NE1 TRP A 143 -8.005 -2.839 -11.719 1.00 6.39 +ATOM 1114 CE2 TRP A 143 -7.225 -2.729 -12.838 1.00 6.21 +ATOM 1115 CE3 TRP A 143 -6.021 -0.990 -14.039 1.00 6.65 +ATOM 1116 CZ2 TRP A 143 -6.853 -3.706 -13.812 1.00 6.89 +ATOM 1117 CZ3 TRP A 143 -5.657 -1.940 -14.978 1.00 6.93 +ATOM 1118 CH2 TRP A 143 -6.100 -3.245 -14.873 1.00 7.38 +ATOM 1119 N GLU A 144 -5.092 3.197 -11.727 1.00 5.93 +ATOM 1120 CA GLU A 144 -5.256 4.613 -11.923 1.00 6.39 +ATOM 1121 C GLU A 144 -6.660 4.950 -12.369 1.00 5.87 +ATOM 1122 O GLU A 144 -7.319 4.134 -12.998 1.00 6.75 +ATOM 1123 CB GLU A 144 -4.229 5.165 -12.936 1.00 6.96 +ATOM 1124 CG GLU A 144 -2.800 4.863 -12.583 1.00 7.68 +ATOM 1125 CD GLU A 144 -2.197 5.779 -11.492 1.00 8.93 +ATOM 1126 OE1 GLU A 144 -2.819 6.760 -11.064 1.00 12.79 +ATOM 1127 OE2 GLU A 144 -1.068 5.482 -11.085 1.00 10.18 +ATOM 1128 N ALA A 145 -7.095 6.175 -12.172 1.00 6.38 +ATOM 1129 CA ALA A 145 -8.318 6.685 -12.792 1.00 6.52 +ATOM 1130 C ALA A 145 -8.168 6.583 -14.297 1.00 6.79 +ATOM 1131 O ALA A 145 -7.065 6.713 -14.832 1.00 8.90 +ATOM 1132 CB ALA A 145 -8.527 8.083 -12.383 1.00 9.21 +ATOM 1133 N CYS A 146 -9.294 6.326 -14.972 1.00 7.17 +ATOM 1134 CA CYS A 146 -9.175 6.252 -16.436 1.00 8.37 +ATOM 1135 C CYS A 146 -10.446 6.748 -17.091 1.00 7.39 +ATOM 1136 O CYS A 146 -11.441 7.001 -16.474 1.00 8.81 +ATOM 1137 CB CYS A 146 -8.908 4.781 -16.780 1.00 10.43 +ATOM 1138 SG CYS A 146 -10.517 3.705 -16.503 1.00 18.25 +ATOM 1139 N SER A 147 -10.281 7.223 -18.332 1.00 5.95 +ATOM 1140 CA SER A 147 -11.366 7.711 -19.195 1.00 6.29 +ATOM 1141 C SER A 147 -11.720 6.710 -20.370 1.00 7.02 +ATOM 1142 O SER A 147 -10.870 6.481 -21.264 1.00 7.85 +ATOM 1143 CB SER A 147 -10.918 9.056 -19.652 1.00 8.91 +ATOM 1144 OG SER A 147 -11.033 9.923 -18.640 1.00 13.36 +ATOM 1145 N GLU A 148 -12.909 6.045 -20.350 1.00 6.87 +ATOM 1146 CA GLU A 148 -13.314 5.094 -21.364 1.00 6.76 +ATOM 1147 C GLU A 148 -13.951 5.881 -22.491 1.00 5.99 +ATOM 1148 O GLU A 148 -14.916 6.633 -22.264 1.00 6.76 +ATOM 1149 CB GLU A 148 -14.276 4.078 -20.754 1.00 8.27 +ATOM 1150 CG GLU A 148 -14.635 2.952 -21.670 1.00 7.08 +ATOM 1151 CD GLU A 148 -15.661 1.948 -21.109 1.00 7.93 +ATOM 1152 OE1 GLU A 148 -16.154 2.191 -19.946 1.00 12.68 +ATOM 1153 OE2 GLU A 148 -16.075 0.976 -21.806 1.00 8.80 +ATOM 1154 N ARG A 149 -13.474 5.681 -23.705 1.00 5.61 +ATOM 1155 CA ARG A 149 -14.041 6.349 -24.886 1.00 5.84 +ATOM 1156 C ARG A 149 -15.154 5.498 -25.391 1.00 5.54 +ATOM 1157 O ARG A 149 -14.964 4.369 -25.864 1.00 6.81 +ATOM 1158 CB ARG A 149 -12.946 6.536 -25.973 1.00 7.00 +ATOM 1159 CG ARG A 149 -13.614 7.062 -27.292 1.00 13.67 +ATOM 1160 CD ARG A 149 -14.184 8.416 -27.103 1.00 19.14 +ATOM 1161 NE ARG A 149 -13.175 9.379 -26.509 1.00 30.11 +ATOM 1162 CZ ARG A 149 -12.083 9.936 -27.101 1.00 32.05 +ATOM 1163 NH1 ARG A 149 -11.282 10.747 -26.399 1.00 31.37 +ATOM 1164 NH2 ARG A 149 -11.738 9.648 -28.367 1.00 35.47 +ATOM 1165 N MET A 150 -16.371 6.054 -25.313 1.00 5.20 +ATOM 1166 CA MET A 150 -17.591 5.338 -25.654 1.00 5.76 +ATOM 1167 C MET A 150 -18.050 5.757 -27.047 1.00 6.08 +ATOM 1168 O MET A 150 -17.931 6.941 -27.435 1.00 6.60 +ATOM 1169 CB MET A 150 -18.731 5.782 -24.713 1.00 6.36 +ATOM 1170 CG MET A 150 -18.350 5.667 -23.201 1.00 6.88 +ATOM 1171 SD MET A 150 -17.728 4.069 -22.658 1.00 7.34 +ATOM 1172 CE MET A 150 -19.114 2.991 -23.045 1.00 9.05 +ATOM 1173 N TYR A 151 -18.590 4.807 -27.801 1.00 5.52 +ATOM 1174 CA TYR A 151 -19.166 5.203 -29.111 1.00 6.51 +ATOM 1175 C TYR A 151 -20.144 4.101 -29.555 1.00 5.82 +ATOM 1176 O TYR A 151 -19.972 2.925 -29.248 1.00 6.21 +ATOM 1177 CB TYR A 151 -18.057 5.338 -30.201 1.00 7.33 +ATOM 1178 CG TYR A 151 -17.417 4.063 -30.601 1.00 8.07 +ATOM 1179 CD1 TYR A 151 -17.932 3.315 -31.666 1.00 10.48 +ATOM 1180 CD2 TYR A 151 -16.290 3.603 -29.910 1.00 7.90 +ATOM 1181 CE1 TYR A 151 -17.326 2.135 -32.010 1.00 13.09 +ATOM 1182 CE2 TYR A 151 -15.708 2.462 -30.270 1.00 9.78 +ATOM 1183 CZ TYR A 151 -16.205 1.696 -31.313 1.00 12.10 +ATOM 1184 OH TYR A 151 -15.670 0.486 -31.702 1.00 14.31 +ATOM 1185 N PRO A 152 -21.173 4.492 -30.313 1.00 5.63 +ATOM 1186 CA PRO A 152 -22.112 3.547 -30.844 1.00 6.32 +ATOM 1187 C PRO A 152 -21.548 2.827 -32.086 1.00 7.39 +ATOM 1188 O PRO A 152 -20.868 3.466 -32.921 1.00 8.62 +ATOM 1189 CB PRO A 152 -23.313 4.428 -31.223 1.00 7.20 +ATOM 1190 CG PRO A 152 -22.645 5.752 -31.671 1.00 7.18 +ATOM 1191 CD PRO A 152 -21.524 5.869 -30.659 1.00 7.71 +ATOM 1192 N GLU A 153 -21.856 1.554 -32.234 1.00 7.52 +ATOM 1193 CA GLU A 153 -21.480 0.798 -33.413 1.00 8.09 +ATOM 1194 C GLU A 153 -22.362 -0.383 -33.569 1.00 9.88 +ATOM 1195 O GLU A 153 -22.482 -1.188 -32.644 1.00 9.83 +ATOM 1196 CB GLU A 153 -20.024 0.417 -33.339 1.00 9.68 +ATOM 1197 CG GLU A 153 -19.614 -0.589 -34.447 1.00 9.75 +ATOM 1198 CD GLU A 153 -18.091 -0.790 -34.490 1.00 12.74 +ATOM 1199 OE1 GLU A 153 -17.458 -0.868 -33.424 1.00 18.53 +ATOM 1200 OE2 GLU A 153 -17.502 -0.883 -35.580 1.00 20.16 +ATOM 1201 N ASP A 154 -22.903 -0.543 -34.779 1.00 11.72 +ATOM 1202 CA ASP A 154 -23.708 -1.671 -35.151 1.00 12.77 +ATOM 1203 C ASP A 154 -24.718 -2.060 -34.095 1.00 10.23 +ATOM 1204 O ASP A 154 -24.858 -3.254 -33.743 1.00 12.23 +ATOM 1205 CB ASP A 154 -22.826 -2.822 -35.438 1.00 16.60 +ATOM 1206 CG ASP A 154 -23.605 -3.923 -36.297 1.00 21.64 +ATOM 1207 OD1 ASP A 154 -24.355 -3.603 -37.283 1.00 28.29 +ATOM 1208 OD2 ASP A 154 -23.438 -5.098 -35.949 1.00 29.14 +ATOM 1209 N GLY A 155 -25.438 -1.112 -33.598 1.00 11.55 +ATOM 1210 CA GLY A 155 -26.517 -1.415 -32.727 1.00 11.48 +ATOM 1211 C GLY A 155 -26.129 -1.643 -31.271 1.00 9.37 +ATOM 1212 O GLY A 155 -26.984 -2.053 -30.493 1.00 12.23 +ATOM 1213 N ALA A 156 -24.889 -1.403 -30.918 1.00 8.10 +ATOM 1214 CA ALA A 156 -24.412 -1.609 -29.539 1.00 7.65 +ATOM 1215 C ALA A 156 -23.611 -0.382 -29.123 1.00 6.58 +ATOM 1216 O ALA A 156 -23.221 0.455 -29.941 1.00 7.13 +ATOM 1217 CB ALA A 156 -23.602 -2.866 -29.413 1.00 10.69 +ATOM 1218 N LEU A 157 -23.275 -0.330 -27.823 1.00 6.23 +ATOM 1219 CA LEU A 157 -22.411 0.692 -27.269 1.00 5.93 +ATOM 1220 C LEU A 157 -21.040 0.056 -27.019 1.00 5.84 +ATOM 1221 O LEU A 157 -20.949 -0.967 -26.365 1.00 7.04 +ATOM 1222 CB LEU A 157 -22.997 1.225 -25.989 1.00 6.63 +ATOM 1223 CG LEU A 157 -22.224 2.346 -25.296 1.00 7.03 +ATOM 1224 CD1 LEU A 157 -22.065 3.529 -26.114 1.00 9.66 +ATOM 1225 CD2 LEU A 157 -22.901 2.632 -23.950 1.00 10.51 +ATOM 1226 N LYS A 158 -20.000 0.644 -27.626 1.00 6.42 +ATOM 1227 CA LYS A 158 -18.608 0.261 -27.502 1.00 5.18 +ATOM 1228 C LYS A 158 -17.897 1.152 -26.440 1.00 5.65 +ATOM 1229 O LYS A 158 -18.221 2.318 -26.296 1.00 5.56 +ATOM 1230 CB LYS A 158 -17.848 0.380 -28.835 1.00 4.32 +ATOM 1231 CG LYS A 158 -18.421 -0.524 -29.952 1.00 6.62 +ATOM 1232 CD LYS A 158 -18.550 -2.051 -29.647 1.00 7.99 +ATOM 1233 CE LYS A 158 -18.897 -2.826 -30.975 1.00 9.72 +ATOM 1234 NZ LYS A 158 -19.007 -4.235 -30.821 1.00 15.56 +ATOM 1235 N GLY A 159 -16.889 0.588 -25.747 1.00 5.45 +ATOM 1236 CA GLY A 159 -15.958 1.388 -24.984 1.00 6.04 +ATOM 1237 C GLY A 159 -14.539 0.860 -25.183 1.00 5.51 +ATOM 1238 O GLY A 159 -14.301 -0.304 -25.198 1.00 5.84 +ATOM 1239 N GLU A 160 -13.594 1.819 -25.300 1.00 5.58 +ATOM 1240 CA GLU A 160 -12.185 1.473 -25.398 1.00 5.85 +ATOM 1241 C GLU A 160 -11.414 2.318 -24.398 1.00 6.05 +ATOM 1242 O GLU A 160 -11.661 3.492 -24.244 1.00 7.02 +ATOM 1243 CB GLU A 160 -11.656 1.788 -26.815 1.00 8.41 +ATOM 1244 CG GLU A 160 -12.073 3.106 -27.387 1.00 12.18 +ATOM 1245 CD GLU A 160 -11.330 3.518 -28.672 1.00 11.73 +ATOM 1246 OE1 GLU A 160 -10.212 4.102 -28.690 1.00 16.63 +ATOM 1247 OE2 GLU A 160 -11.979 3.418 -29.684 1.00 14.62 +ATOM 1248 N MET A 161 -10.439 1.664 -23.767 1.00 7.36 +ATOM 1249 CA MET A 161 -9.696 2.308 -22.725 1.00 9.67 +ATOM 1250 C MET A 161 -8.299 1.620 -22.613 1.00 7.93 +ATOM 1251 O MET A 161 -8.177 0.442 -22.811 1.00 7.76 +ATOM 1252 CB MET A 161 -10.409 2.280 -21.251 1.00 9.49 +ATOM 1253 CG MET A 161 -10.966 1.009 -20.869 1.00 11.45 +ATOM 1254 SD MET A 161 -11.985 1.243 -19.362 1.00 13.93 +ATOM 1255 CE MET A 161 -12.759 -0.413 -19.256 1.00 15.66 +ATOM 1256 N LYS A 162 -7.351 2.428 -22.154 1.00 8.69 +ATOM 1257 CA LYS A 162 -6.048 1.908 -21.669 1.00 7.48 +ATOM 1258 C LYS A 162 -6.116 2.002 -20.163 1.00 6.69 +ATOM 1259 O LYS A 162 -6.206 3.096 -19.628 1.00 13.33 +ATOM 1260 CB LYS A 162 -4.870 2.670 -22.193 1.00 12.29 +ATOM 1261 CG LYS A 162 -3.546 1.978 -21.653 1.00 15.59 +ATOM 1262 CD LYS A 162 -2.434 3.023 -21.821 1.00 24.50 +ATOM 1263 CE LYS A 162 -1.322 2.742 -20.948 1.00 27.14 +ATOM 1264 NZ LYS A 162 -0.081 2.625 -21.775 1.00 29.11 +ATOM 1265 N MET A 163 -6.086 0.923 -19.509 1.00 6.06 +ATOM 1266 CA MET A 163 -6.137 0.881 -18.029 1.00 6.50 +ATOM 1267 C MET A 163 -4.740 0.642 -17.522 1.00 6.75 +ATOM 1268 O MET A 163 -3.971 -0.111 -18.104 1.00 8.48 +ATOM 1269 CB MET A 163 -7.084 -0.241 -17.600 1.00 7.44 +ATOM 1270 CG MET A 163 -8.500 -0.040 -17.959 1.00 8.33 +ATOM 1271 SD MET A 163 -9.591 -1.285 -17.407 1.00 10.88 +ATOM 1272 CE MET A 163 -9.462 -0.912 -15.653 1.00 10.59 +ATOM 1273 N ARG A 164 -4.377 1.286 -16.374 1.00 6.41 +ATOM 1274 CA ARG A 164 -3.017 1.255 -15.870 1.00 6.55 +ATOM 1275 C ARG A 164 -3.075 0.806 -14.425 1.00 5.97 +ATOM 1276 O ARG A 164 -3.608 1.505 -13.578 1.00 7.01 +ATOM 1277 CB ARG A 164 -2.383 2.605 -15.957 1.00 7.83 +ATOM 1278 CG ARG A 164 -2.428 3.219 -17.353 1.00 9.97 +ATOM 1279 CD ARG A 164 -1.267 4.224 -17.520 1.00 14.64 +ATOM 1280 NE ARG A 164 -0.033 3.467 -17.809 1.00 10.47 +ATOM 1281 CZ ARG A 164 1.196 3.960 -17.972 1.00 13.15 +ATOM 1282 NH1 ARG A 164 1.477 5.229 -17.692 1.00 14.87 +ATOM 1283 NH2 ARG A 164 2.173 3.155 -18.361 1.00 14.97 +ATOM 1284 N LEU A 165 -2.488 -0.366 -14.173 1.00 5.94 +ATOM 1285 CA LEU A 165 -2.411 -0.941 -12.874 1.00 6.29 +ATOM 1286 C LEU A 165 -1.109 -0.498 -12.174 1.00 6.25 +ATOM 1287 O LEU A 165 -0.024 -0.737 -12.710 1.00 7.85 +ATOM 1288 CB LEU A 165 -2.568 -2.415 -13.116 1.00 7.06 +ATOM 1289 CG LEU A 165 -2.772 -3.260 -11.834 1.00 5.60 +ATOM 1290 CD1 LEU A 165 -3.994 -2.576 -10.967 1.00 11.01 +ATOM 1291 CD2 LEU A 165 -3.211 -4.703 -12.220 1.00 6.33 +ATOM 1292 N LYS A 166 -1.182 0.094 -11.004 1.00 5.98 +ATOM 1293 CA LYS A 166 0.012 0.489 -10.299 1.00 6.79 +ATOM 1294 C LYS A 166 0.758 -0.708 -9.814 1.00 5.95 +ATOM 1295 O LYS A 166 0.160 -1.732 -9.325 1.00 6.83 +ATOM 1296 CB LYS A 166 -0.404 1.343 -9.068 1.00 7.84 +ATOM 1297 CG LYS A 166 -0.990 2.686 -9.464 1.00 10.00 +ATOM 1298 CD LYS A 166 -1.395 3.405 -8.169 1.00 16.12 +ATOM 1299 CE LYS A 166 -2.603 3.033 -7.604 1.00 19.09 +ATOM 1300 NZ LYS A 166 -2.631 3.271 -6.121 1.00 20.10 +ATOM 1301 N LEU A 167 2.074 -0.653 -9.866 1.00 6.85 +ATOM 1302 CA LEU A 167 2.914 -1.789 -9.391 1.00 6.78 +ATOM 1303 C LEU A 167 3.576 -1.390 -8.097 1.00 6.98 +ATOM 1304 O LEU A 167 4.068 -0.275 -7.900 1.00 7.38 +ATOM 1305 CB LEU A 167 4.060 -2.050 -10.411 1.00 7.20 +ATOM 1306 CG LEU A 167 3.503 -2.690 -11.717 1.00 7.14 +ATOM 1307 CD1 LEU A 167 4.574 -2.628 -12.806 1.00 8.50 +ATOM 1308 CD2 LEU A 167 3.093 -4.081 -11.474 1.00 10.82 +ATOM 1309 N LYS A 168 3.640 -2.341 -7.182 1.00 7.98 +ATOM 1310 CA LYS A 168 4.224 -2.101 -5.899 1.00 9.21 +ATOM 1311 C LYS A 168 5.666 -1.588 -6.011 1.00 8.16 +ATOM 1312 O LYS A 168 6.059 -0.712 -5.219 1.00 9.60 +ATOM 1313 CB LYS A 168 4.148 -3.377 -5.058 1.00 11.25 +ATOM 1314 CG LYS A 168 2.853 -3.518 -4.251 1.00 15.90 +ATOM 1315 CD LYS A 168 3.118 -3.249 -2.766 1.00 16.27 +ATOM 1316 CE LYS A 168 1.841 -3.290 -1.909 1.00 18.03 +ATOM 1317 NZ LYS A 168 2.041 -3.188 -0.437 1.00 18.26 +ATOM 1318 N ASP A 169 6.458 -2.115 -6.942 1.00 7.44 +ATOM 1319 CA ASP A 169 7.876 -1.720 -7.103 1.00 7.84 +ATOM 1320 C ASP A 169 8.065 -0.539 -8.008 1.00 7.61 +ATOM 1321 O ASP A 169 9.208 -0.161 -8.297 1.00 9.20 +ATOM 1322 CB ASP A 169 8.691 -2.917 -7.534 1.00 9.35 +ATOM 1323 CG ASP A 169 9.169 -3.751 -6.373 1.00 9.93 +ATOM 1324 OD1 ASP A 169 9.827 -3.176 -5.450 1.00 14.16 +ATOM 1325 OD2 ASP A 169 8.919 -5.017 -6.429 1.00 12.02 +ATOM 1326 N GLY A 170 6.973 0.102 -8.429 1.00 7.06 +ATOM 1327 CA GLY A 170 7.029 1.276 -9.206 1.00 7.64 +ATOM 1328 C GLY A 170 6.521 1.059 -10.613 1.00 6.85 +ATOM 1329 O GLY A 170 6.589 -0.015 -11.178 1.00 7.31 +ATOM 1330 N GLY A 171 6.031 2.166 -11.203 1.00 8.14 +ATOM 1331 CA GLY A 171 5.517 2.080 -12.554 1.00 8.23 +ATOM 1332 C GLY A 171 4.164 1.426 -12.642 1.00 7.17 +ATOM 1333 O GLY A 171 3.409 1.346 -11.671 1.00 7.67 +ATOM 1334 N HIS A 172 3.811 1.036 -13.873 1.00 7.20 +ATOM 1335 CA HIS A 172 2.469 0.547 -14.163 1.00 6.92 +ATOM 1336 C HIS A 172 2.549 -0.652 -15.065 1.00 7.14 +ATOM 1337 O HIS A 172 3.501 -0.862 -15.837 1.00 7.92 +ATOM 1338 CB HIS A 172 1.660 1.651 -14.896 1.00 8.82 +ATOM 1339 CG HIS A 172 1.370 2.798 -14.042 1.00 8.66 +ATOM 1340 ND1 HIS A 172 2.253 3.855 -13.935 1.00 10.37 +ATOM 1341 CD2 HIS A 172 0.332 3.085 -13.260 1.00 8.98 +ATOM 1342 CE1 HIS A 172 1.735 4.748 -13.097 1.00 10.25 +ATOM 1343 NE2 HIS A 172 0.579 4.295 -12.656 1.00 10.08 +ATOM 1344 N TYR A 173 1.481 -1.445 -14.970 1.00 6.80 +ATOM 1345 CA TYR A 173 1.210 -2.612 -15.780 1.00 6.93 +ATOM 1346 C TYR A 173 -0.058 -2.349 -16.520 1.00 5.91 +ATOM 1347 O TYR A 173 -1.112 -2.167 -15.908 1.00 6.71 +ATOM 1348 CB TYR A 173 1.093 -3.800 -14.832 1.00 7.39 +ATOM 1349 CG TYR A 173 0.704 -5.132 -15.450 1.00 7.06 +ATOM 1350 CD1 TYR A 173 1.529 -5.762 -16.395 1.00 7.66 +ATOM 1351 CD2 TYR A 173 -0.485 -5.784 -15.102 1.00 6.93 +ATOM 1352 CE1 TYR A 173 1.228 -6.987 -16.905 1.00 6.96 +ATOM 1353 CE2 TYR A 173 -0.819 -7.010 -15.600 1.00 6.51 +ATOM 1354 CZ TYR A 173 0.008 -7.606 -16.528 1.00 6.31 +ATOM 1355 OH TYR A 173 -0.356 -8.844 -16.999 1.00 6.74 +ATOM 1356 N ASP A 174 0.047 -2.224 -17.839 1.00 6.32 +ATOM 1357 CA ASP A 174 -1.017 -1.677 -18.693 1.00 6.66 +ATOM 1358 C ASP A 174 -1.854 -2.750 -19.389 1.00 5.76 +ATOM 1359 O ASP A 174 -1.358 -3.804 -19.749 1.00 7.17 +ATOM 1360 CB ASP A 174 -0.390 -0.758 -19.727 1.00 9.05 +ATOM 1361 CG ASP A 174 0.220 0.501 -19.092 1.00 10.84 +ATOM 1362 OD1 ASP A 174 -0.145 0.887 -17.991 1.00 11.80 +ATOM 1363 OD2 ASP A 174 1.008 1.112 -19.880 1.00 16.07 +ATOM 1364 N ALA A 175 -3.112 -2.420 -19.550 1.00 6.09 +ATOM 1365 CA ALA A 175 -4.006 -3.243 -20.380 1.00 6.64 +ATOM 1366 C ALA A 175 -4.737 -2.372 -21.412 1.00 6.16 +ATOM 1367 O ALA A 175 -5.256 -1.319 -21.066 1.00 8.34 +ATOM 1368 CB ALA A 175 -5.083 -3.886 -19.514 1.00 8.64 +ATOM 1369 N GLU A 176 -4.834 -2.889 -22.608 1.00 5.80 +ATOM 1370 CA GLU A 176 -5.765 -2.313 -23.597 1.00 5.54 +ATOM 1371 C GLU A 176 -7.059 -3.087 -23.490 1.00 4.91 +ATOM 1372 O GLU A 176 -7.057 -4.272 -23.512 1.00 5.72 +ATOM 1373 CB GLU A 176 -5.146 -2.483 -25.009 1.00 7.87 +ATOM 1374 CG GLU A 176 -4.107 -1.289 -25.231 1.00 11.27 +ATOM 1375 CD GLU A 176 -4.360 -0.471 -26.481 1.00 15.12 +ATOM 1376 OE1 GLU A 176 -4.802 -1.050 -27.551 1.00 18.56 +ATOM 1377 OE2 GLU A 176 -3.998 0.748 -26.440 1.00 24.97 +ATOM 1378 N VAL A 177 -8.165 -2.331 -23.406 1.00 5.04 +ATOM 1379 CA VAL A 177 -9.459 -2.952 -23.125 1.00 5.20 +ATOM 1380 C VAL A 177 -10.484 -2.496 -24.107 1.00 4.90 +ATOM 1381 O VAL A 177 -10.561 -1.332 -24.473 1.00 6.01 +ATOM 1382 CB VAL A 177 -9.900 -2.547 -21.660 1.00 6.17 +ATOM 1383 CG1 VAL A 177 -11.193 -3.301 -21.311 1.00 6.66 +ATOM 1384 CG2 VAL A 177 -8.754 -2.940 -20.685 1.00 6.95 +ATOM 1385 N LYS A 178 -11.312 -3.453 -24.547 1.00 5.01 +ATOM 1386 CA LYS A 178 -12.468 -3.132 -25.412 1.00 5.36 +ATOM 1387 C LYS A 178 -13.656 -3.898 -24.826 1.00 5.37 +ATOM 1388 O LYS A 178 -13.559 -5.061 -24.528 1.00 6.11 +ATOM 1389 CB LYS A 178 -12.221 -3.554 -26.891 1.00 7.04 +ATOM 1390 CG LYS A 178 -13.464 -3.091 -27.761 1.00 11.36 +ATOM 1391 CD LYS A 178 -13.070 -2.735 -29.156 1.00 13.14 +ATOM 1392 CE LYS A 178 -14.008 -1.880 -29.996 1.00 16.98 +ATOM 1393 NZ LYS A 178 -13.585 -1.669 -31.332 1.00 23.91 +ATOM 1394 N THR A 179 -14.775 -3.178 -24.757 1.00 5.85 +ATOM 1395 CA THR A 179 -16.001 -3.731 -24.246 1.00 6.37 +ATOM 1396 C THR A 179 -17.141 -3.405 -25.152 1.00 6.42 +ATOM 1397 O THR A 179 -17.240 -2.299 -25.654 1.00 6.54 +ATOM 1398 CB THR A 179 -16.297 -3.177 -22.814 1.00 6.28 +ATOM 1399 OG1 THR A 179 -15.055 -3.166 -22.081 1.00 6.97 +ATOM 1400 CG2 THR A 179 -17.272 -4.086 -22.078 1.00 7.62 +ATOM 1401 N THR A 180 -18.045 -4.361 -25.340 1.00 6.11 +ATOM 1402 CA THR A 180 -19.315 -4.128 -26.017 1.00 6.01 +ATOM 1403 C THR A 180 -20.429 -4.301 -25.013 1.00 5.84 +ATOM 1404 O THR A 180 -20.477 -5.300 -24.339 1.00 7.34 +ATOM 1405 CB THR A 180 -19.543 -5.133 -27.199 1.00 8.77 +ATOM 1406 OG1 THR A 180 -18.600 -4.881 -28.227 1.00 9.69 +ATOM 1407 CG2 THR A 180 -20.957 -4.938 -27.796 1.00 11.03 +ATOM 1408 N TYR A 181 -21.323 -3.328 -25.004 1.00 5.31 +ATOM 1409 CA TYR A 181 -22.484 -3.278 -24.115 1.00 6.04 +ATOM 1410 C TYR A 181 -23.724 -3.320 -25.037 1.00 7.47 +ATOM 1411 O TYR A 181 -23.878 -2.385 -25.842 1.00 10.96 +ATOM 1412 CB TYR A 181 -22.356 -2.011 -23.179 1.00 6.17 +ATOM 1413 CG TYR A 181 -21.043 -1.726 -22.552 1.00 4.87 +ATOM 1414 CD1 TYR A 181 -20.785 -2.127 -21.232 1.00 5.47 +ATOM 1415 CD2 TYR A 181 -20.121 -0.908 -23.208 1.00 5.30 +ATOM 1416 CE1 TYR A 181 -19.563 -1.897 -20.630 1.00 4.95 +ATOM 1417 CE2 TYR A 181 -18.877 -0.662 -22.610 1.00 5.09 +ATOM 1418 CZ TYR A 181 -18.607 -1.109 -21.323 1.00 5.97 +ATOM 1419 OH TYR A 181 -17.385 -0.896 -20.722 1.00 6.26 +ATOM 1420 N LYS A 182 -24.617 -4.279 -24.842 1.00 6.83 +ATOM 1421 CA LYS A 182 -25.752 -4.568 -25.805 1.00 6.88 +ATOM 1422 C LYS A 182 -27.003 -4.637 -24.933 1.00 6.65 +ATOM 1423 O LYS A 182 -27.164 -5.613 -24.213 1.00 6.88 +ATOM 1424 CB LYS A 182 -25.572 -5.923 -26.534 1.00 6.74 +ATOM 1425 CG LYS A 182 -26.570 -6.213 -27.674 1.00 10.09 +ATOM 1426 CD LYS A 182 -26.854 -5.002 -28.671 1.00 11.35 +ATOM 1427 CE LYS A 182 -27.970 -5.441 -29.641 1.00 13.88 +ATOM 1428 NZ LYS A 182 -28.093 -4.692 -30.849 1.00 17.67 +ATOM 1429 N ALA A 183 -27.930 -3.679 -25.065 1.00 7.01 +ATOM 1430 CA ALA A 183 -29.252 -3.787 -24.475 1.00 6.72 +ATOM 1431 C ALA A 183 -30.010 -4.997 -25.045 1.00 6.92 +ATOM 1432 O ALA A 183 -29.876 -5.305 -26.225 1.00 8.43 +ATOM 1433 CB ALA A 183 -30.033 -2.495 -24.684 1.00 7.52 +ATOM 1434 N LYS A 184 -30.844 -5.593 -24.220 1.00 7.89 +ATOM 1435 CA LYS A 184 -31.627 -6.719 -24.661 1.00 9.60 +ATOM 1436 C LYS A 184 -32.701 -6.283 -25.668 1.00 11.06 +ATOM 1437 O LYS A 184 -33.064 -7.087 -26.546 1.00 15.30 +ATOM 1438 CB LYS A 184 -32.126 -7.503 -23.408 1.00 9.51 +ATOM 1439 CG LYS A 184 -30.958 -8.168 -22.650 1.00 10.87 +ATOM 1440 CD LYS A 184 -31.332 -8.514 -21.243 1.00 12.22 +ATOM 1441 CE LYS A 184 -30.166 -9.215 -20.521 1.00 12.47 +ATOM 1442 NZ LYS A 184 -30.434 -9.302 -19.032 1.00 12.55 +ATOM 1443 N LYS A 185 -33.175 -5.036 -25.560 1.00 10.57 +ATOM 1444 CA LYS A 185 -34.201 -4.489 -26.435 1.00 12.80 +ATOM 1445 C LYS A 185 -33.620 -3.235 -27.070 1.00 13.92 +ATOM 1446 O LYS A 185 -32.699 -2.624 -26.530 1.00 14.85 +ATOM 1447 CB LYS A 185 -35.535 -4.258 -25.634 1.00 15.49 +ATOM 1448 CG LYS A 185 -36.168 -5.604 -25.238 1.00 13.49 +ATOM 1449 CD LYS A 185 -36.655 -6.388 -26.434 1.00 11.67 +ATOM 1450 CE LYS A 185 -36.503 -7.887 -26.177 1.00 11.78 +ATOM 1451 NZ LYS A 185 -35.524 -8.555 -27.081 1.00 15.98 +ATOM 1452 N PRO A 186 -34.045 -2.812 -28.225 1.00 14.40 +ATOM 1453 CA PRO A 186 -33.447 -1.669 -28.845 1.00 15.43 +ATOM 1454 C PRO A 186 -33.908 -0.462 -27.951 1.00 11.92 +ATOM 1455 O PRO A 186 -35.047 -0.304 -27.669 1.00 13.44 +ATOM 1456 CB PRO A 186 -33.994 -1.755 -30.323 1.00 17.27 +ATOM 1457 CG PRO A 186 -35.428 -2.316 -30.147 1.00 19.82 +ATOM 1458 CD PRO A 186 -35.272 -3.148 -28.862 1.00 18.01 +ATOM 1459 N VAL A 187 -32.997 0.330 -27.489 1.00 10.29 +ATOM 1460 CA VAL A 187 -33.195 1.638 -26.845 1.00 9.41 +ATOM 1461 C VAL A 187 -32.167 2.569 -27.415 1.00 9.05 +ATOM 1462 O VAL A 187 -31.220 2.139 -28.117 1.00 9.78 +ATOM 1463 CB VAL A 187 -33.181 1.582 -25.280 1.00 9.81 +ATOM 1464 CG1 VAL A 187 -34.100 0.384 -24.808 1.00 12.21 +ATOM 1465 CG2 VAL A 187 -31.785 1.356 -24.782 1.00 12.77 +ATOM 1466 N GLN A 188 -32.326 3.840 -27.142 1.00 11.29 +ATOM 1467 CA GLN A 188 -31.611 4.930 -27.762 1.00 11.36 +ATOM 1468 C GLN A 188 -30.077 4.852 -27.441 1.00 8.18 +ATOM 1469 O GLN A 188 -29.698 4.941 -26.300 1.00 9.21 +ATOM 1470 CB GLN A 188 -32.143 6.225 -27.134 1.00 10.86 +ATOM 1471 CG GLN A 188 -31.484 7.470 -27.694 1.00 11.89 +ATOM 1472 CD GLN A 188 -31.605 7.629 -29.204 1.00 11.89 +ATOM 1473 OE1 GLN A 188 -32.672 7.828 -29.698 1.00 18.18 +ATOM 1474 NE2 GLN A 188 -30.486 7.595 -29.924 1.00 14.09 +ATOM 1475 N LEU A 189 -29.263 4.781 -28.493 1.00 8.55 +ATOM 1476 CA LEU A 189 -27.814 4.869 -28.346 1.00 7.90 +ATOM 1477 C LEU A 189 -27.357 6.293 -28.288 1.00 7.39 +ATOM 1478 O LEU A 189 -27.949 7.178 -28.949 1.00 9.21 +ATOM 1479 CB LEU A 189 -27.101 4.202 -29.543 1.00 8.11 +ATOM 1480 CG LEU A 189 -27.111 2.694 -29.535 1.00 8.57 +ATOM 1481 CD1 LEU A 189 -26.819 2.127 -30.891 1.00 10.82 +ATOM 1482 CD2 LEU A 189 -26.098 2.116 -28.473 1.00 8.04 +ATOM 1483 N PRO A 190 -26.307 6.557 -27.543 1.00 6.83 +ATOM 1484 CA PRO A 190 -25.701 7.904 -27.485 1.00 7.29 +ATOM 1485 C PRO A 190 -24.724 8.051 -28.700 1.00 6.39 +ATOM 1486 O PRO A 190 -24.420 7.078 -29.394 1.00 7.42 +ATOM 1487 CB PRO A 190 -24.898 7.854 -26.178 1.00 7.52 +ATOM 1488 CG PRO A 190 -24.381 6.438 -26.136 1.00 7.45 +ATOM 1489 CD PRO A 190 -25.580 5.592 -26.718 1.00 7.35 +ATOM 1490 N GLY A 191 -24.230 9.284 -28.809 1.00 6.62 +ATOM 1491 CA GLY A 191 -23.043 9.520 -29.635 1.00 6.64 +ATOM 1492 C GLY A 191 -21.764 9.147 -28.841 1.00 6.12 +ATOM 1493 O GLY A 191 -21.804 8.405 -27.878 1.00 6.80 +ATOM 1494 N ALA A 192 -20.645 9.664 -29.348 1.00 5.42 +ATOM 1495 CA ALA A 192 -19.365 9.435 -28.710 1.00 5.21 +ATOM 1496 C ALA A 192 -19.163 10.377 -27.523 1.00 5.43 +ATOM 1497 O ALA A 192 -19.455 11.542 -27.578 1.00 6.41 +ATOM 1498 CB ALA A 192 -18.239 9.707 -29.738 1.00 6.54 +ATOM 1499 N TYR A 193 -18.689 9.791 -26.408 1.00 5.05 +ATOM 1500 CA TYR A 193 -18.450 10.575 -25.187 1.00 5.23 +ATOM 1501 C TYR A 193 -17.485 9.766 -24.337 1.00 5.08 +ATOM 1502 O TYR A 193 -17.108 8.682 -24.704 1.00 6.08 +ATOM 1503 CB TYR A 193 -19.772 10.882 -24.456 1.00 5.33 +ATOM 1504 CG TYR A 193 -20.453 9.708 -23.807 1.00 5.05 +ATOM 1505 CD1 TYR A 193 -20.389 9.549 -22.405 1.00 6.36 +ATOM 1506 CD2 TYR A 193 -21.080 8.716 -24.540 1.00 5.41 +ATOM 1507 CE1 TYR A 193 -21.022 8.489 -21.803 1.00 6.46 +ATOM 1508 CE2 TYR A 193 -21.736 7.649 -23.956 1.00 5.88 +ATOM 1509 CZ TYR A 193 -21.724 7.554 -22.546 1.00 5.98 +ATOM 1510 OH TYR A 193 -22.386 6.530 -21.903 1.00 6.84 +ATOM 1511 N ASN A 194 -17.102 10.343 -23.180 1.00 5.42 +ATOM 1512 CA ASN A 194 -16.153 9.676 -22.314 1.00 5.66 +ATOM 1513 C ASN A 194 -16.827 9.331 -20.974 1.00 5.52 +ATOM 1514 O ASN A 194 -17.622 10.121 -20.465 1.00 6.48 +ATOM 1515 CB ASN A 194 -14.984 10.571 -21.969 1.00 7.85 +ATOM 1516 CG ASN A 194 -14.188 10.940 -23.102 1.00 10.14 +ATOM 1517 OD1 ASN A 194 -14.049 10.150 -24.076 1.00 12.65 +ATOM 1518 ND2 ASN A 194 -13.751 12.218 -23.140 1.00 15.50 +ATOM 1519 N THR A 195 -16.456 8.234 -20.358 1.00 7.02 +ATOM 1520 CA THR A 195 -16.824 8.086 -18.964 1.00 6.03 +ATOM 1521 C THR A 195 -15.640 7.826 -18.162 1.00 7.13 +ATOM 1522 O THR A 195 -14.875 6.854 -18.328 1.00 6.85 +ATOM 1523 CB THR A 195 -17.700 6.930 -18.693 1.00 5.24 +ATOM 1524 OG1 THR A 195 -17.309 5.795 -19.519 1.00 8.61 +ATOM 1525 CG2 THR A 195 -19.056 7.280 -19.081 1.00 4.93 +ATOM 1526 N ASN A 196 -15.541 8.724 -17.221 1.00 6.73 +ATOM 1527 CA ASN A 196 -14.421 8.845 -16.354 1.00 7.77 +ATOM 1528 C ASN A 196 -14.668 8.032 -15.068 1.00 6.96 +ATOM 1529 O ASN A 196 -15.694 8.239 -14.405 1.00 7.16 +ATOM 1530 CB ASN A 196 -14.200 10.298 -15.945 1.00 9.50 +ATOM 1531 CG ASN A 196 -13.884 11.190 -17.186 1.00 12.83 +ATOM 1532 OD1 ASN A 196 -13.346 10.708 -18.143 1.00 16.29 +ATOM 1533 ND2 ASN A 196 -14.431 12.377 -17.222 1.00 16.00 +ATOM 1534 N THR A 197 -13.741 7.133 -14.776 1.00 6.93 +ATOM 1535 CA THR A 197 -13.918 6.146 -13.685 1.00 6.96 +ATOM 1536 C THR A 197 -12.748 6.218 -12.716 1.00 6.37 +ATOM 1537 O THR A 197 -11.585 6.294 -13.137 1.00 8.36 +ATOM 1538 CB THR A 197 -14.035 4.769 -14.307 1.00 8.82 +ATOM 1539 OG1 THR A 197 -15.127 4.751 -15.198 1.00 11.16 +ATOM 1540 CG2 THR A 197 -14.175 3.674 -13.303 1.00 10.83 +ATOM 1541 N LYS A 198 -13.055 6.085 -11.443 1.00 6.07 +ATOM 1542 CA LYS A 198 -12.066 5.812 -10.443 1.00 6.84 +ATOM 1543 C LYS A 198 -12.547 4.690 -9.562 1.00 5.31 +ATOM 1544 O LYS A 198 -13.602 4.811 -8.925 1.00 7.26 +ATOM 1545 CB LYS A 198 -11.630 7.006 -9.656 1.00 11.40 +ATOM 1546 CG LYS A 198 -12.812 7.777 -9.064 1.00 12.51 +ATOM 1547 CD LYS A 198 -12.293 8.771 -8.096 1.00 21.08 +ATOM 1548 CE LYS A 198 -11.787 10.045 -8.790 1.00 21.54 +ATOM 1549 NZ LYS A 198 -10.280 10.103 -8.937 1.00 19.00 +ATOM 1550 N LEU A 199 -11.793 3.606 -9.511 1.00 6.23 +ATOM 1551 CA LEU A 199 -12.127 2.407 -8.779 1.00 6.01 +ATOM 1552 C LEU A 199 -11.115 2.211 -7.655 1.00 5.83 +ATOM 1553 O LEU A 199 -9.890 2.175 -7.914 1.00 6.17 +ATOM 1554 CB LEU A 199 -12.095 1.288 -9.799 1.00 7.28 +ATOM 1555 CG LEU A 199 -12.136 -0.108 -9.261 1.00 9.61 +ATOM 1556 CD1 LEU A 199 -13.420 -0.389 -8.525 1.00 8.99 +ATOM 1557 CD2 LEU A 199 -11.954 -1.153 -10.363 1.00 11.16 +ATOM 1558 N ASP A 200 -11.599 2.099 -6.403 1.00 6.09 +ATOM 1559 CA ASP A 200 -10.780 1.956 -5.256 1.00 6.86 +ATOM 1560 C ASP A 200 -11.110 0.672 -4.488 1.00 6.44 +ATOM 1561 O ASP A 200 -12.314 0.371 -4.307 1.00 7.62 +ATOM 1562 CB ASP A 200 -11.030 3.118 -4.291 1.00 9.18 +ATOM 1563 CG ASP A 200 -9.788 3.743 -3.767 1.00 10.73 +ATOM 1564 OD1 ASP A 200 -9.170 3.208 -2.863 1.00 12.75 +ATOM 1565 OD2 ASP A 200 -9.369 4.811 -4.279 1.00 13.21 +ATOM 1566 N ILE A 201 -10.077 -0.021 -4.014 1.00 6.30 +ATOM 1567 CA ILE A 201 -10.280 -1.082 -3.011 1.00 6.33 +ATOM 1568 C ILE A 201 -10.266 -0.374 -1.648 1.00 7.14 +ATOM 1569 O ILE A 201 -9.226 0.171 -1.241 1.00 9.04 +ATOM 1570 CB ILE A 201 -9.211 -2.134 -3.107 1.00 7.00 +ATOM 1571 CG1 ILE A 201 -9.128 -2.706 -4.494 1.00 7.60 +ATOM 1572 CG2 ILE A 201 -9.459 -3.173 -1.985 1.00 7.29 +ATOM 1573 CD1 ILE A 201 -10.412 -3.281 -5.020 1.00 7.49 +ATOM 1574 N THR A 202 -11.412 -0.357 -0.965 1.00 6.62 +ATOM 1575 CA THR A 202 -11.522 0.396 0.275 1.00 7.34 +ATOM 1576 C THR A 202 -11.200 -0.453 1.506 1.00 8.26 +ATOM 1577 O THR A 202 -10.831 0.132 2.543 1.00 10.19 +ATOM 1578 CB THR A 202 -12.915 1.006 0.398 1.00 8.54 +ATOM 1579 OG1 THR A 202 -12.929 2.004 1.363 1.00 9.31 +ATOM 1580 CG2 THR A 202 -13.927 -0.069 0.738 1.00 9.87 +ATOM 1581 N SER A 203 -11.343 -1.760 1.396 1.00 7.66 +ATOM 1582 CA SER A 203 -10.804 -2.665 2.452 1.00 7.75 +ATOM 1583 C SER A 203 -10.705 -4.061 1.910 1.00 6.89 +ATOM 1584 O SER A 203 -11.303 -4.426 0.880 1.00 7.22 +ATOM 1585 CB SER A 203 -11.712 -2.660 3.705 1.00 8.21 +ATOM 1586 OG SER A 203 -11.384 -1.502 4.509 1.00 8.96 +ATOM 1587 N HIS A 204 -9.891 -4.837 2.582 1.00 7.73 +ATOM 1588 CA HIS A 204 -9.735 -6.217 2.224 1.00 7.39 +ATOM 1589 C HIS A 204 -9.097 -6.947 3.403 1.00 7.51 +ATOM 1590 O HIS A 204 -8.358 -6.327 4.187 1.00 8.86 +ATOM 1591 CB HIS A 204 -8.867 -6.400 0.978 1.00 7.91 +ATOM 1592 CG HIS A 204 -7.527 -5.790 1.083 1.00 8.83 +ATOM 1593 ND1 HIS A 204 -6.482 -6.502 1.628 1.00 9.72 +ATOM 1594 CD2 HIS A 204 -7.069 -4.563 0.767 1.00 10.45 +ATOM 1595 CE1 HIS A 204 -5.392 -5.711 1.622 1.00 11.66 +ATOM 1596 NE2 HIS A 204 -5.724 -4.536 1.097 1.00 11.48 +ATOM 1597 N ASN A 205 -9.342 -8.216 3.508 1.00 7.47 +ATOM 1598 CA ASN A 205 -8.639 -9.067 4.479 1.00 7.74 +ATOM 1599 C ASN A 205 -7.298 -9.502 3.865 1.00 7.95 +ATOM 1600 O ASN A 205 -6.939 -9.211 2.683 1.00 8.00 +ATOM 1601 CB ASN A 205 -9.477 -10.191 5.010 1.00 8.84 +ATOM 1602 CG ASN A 205 -9.806 -11.202 3.954 1.00 6.69 +ATOM 1603 OD1 ASN A 205 -9.626 -10.996 2.767 1.00 6.82 +ATOM 1604 ND2 ASN A 205 -10.398 -12.302 4.406 1.00 8.65 +ATOM 1605 N GLU A 206 -6.484 -10.181 4.671 1.00 8.91 +ATOM 1606 CA GLU A 206 -5.095 -10.396 4.287 1.00 11.09 +ATOM 1607 C GLU A 206 -4.953 -11.153 2.970 1.00 8.91 +ATOM 1608 O GLU A 206 -4.071 -10.830 2.158 1.00 11.02 +ATOM 1609 CB GLU A 206 -4.283 -11.017 5.401 1.00 13.53 +ATOM 1610 CG GLU A 206 -4.408 -10.286 6.764 1.00 19.91 +ATOM 1611 CD GLU A 206 -3.137 -9.857 7.314 1.00 29.13 +ATOM 1612 OE1 GLU A 206 -2.181 -10.701 7.465 1.00 35.51 +ATOM 1613 OE2 GLU A 206 -3.102 -8.664 7.676 1.00 38.09 +ATOM 1614 N ASP A 207 -5.810 -12.169 2.753 1.00 8.03 +ATOM 1615 CA ASP A 207 -5.688 -13.024 1.588 1.00 8.13 +ATOM 1616 C ASP A 207 -6.681 -12.660 0.491 1.00 6.50 +ATOM 1617 O ASP A 207 -6.807 -13.446 -0.469 1.00 6.89 +ATOM 1618 CB ASP A 207 -5.807 -14.507 1.974 1.00 9.16 +ATOM 1619 CG ASP A 207 -7.144 -14.903 2.598 1.00 8.98 +ATOM 1620 OD1 ASP A 207 -7.210 -16.068 3.102 1.00 12.58 +ATOM 1621 OD2 ASP A 207 -8.093 -14.093 2.509 1.00 8.94 +ATOM 1622 N TYR A 208 -7.345 -11.511 0.610 1.00 6.33 +ATOM 1623 CA TYR A 208 -8.263 -11.034 -0.410 1.00 6.03 +ATOM 1624 C TYR A 208 -9.423 -11.964 -0.684 1.00 6.01 +ATOM 1625 O TYR A 208 -9.969 -11.975 -1.776 1.00 7.02 +ATOM 1626 CB TYR A 208 -7.561 -10.649 -1.749 1.00 6.67 +ATOM 1627 CG TYR A 208 -7.082 -9.208 -1.752 1.00 6.70 +ATOM 1628 CD1 TYR A 208 -7.878 -8.232 -2.291 1.00 7.02 +ATOM 1629 CD2 TYR A 208 -5.813 -8.839 -1.301 1.00 8.38 +ATOM 1630 CE1 TYR A 208 -7.522 -6.888 -2.380 1.00 8.36 +ATOM 1631 CE2 TYR A 208 -5.387 -7.527 -1.384 1.00 8.18 +ATOM 1632 CZ TYR A 208 -6.253 -6.547 -1.910 1.00 8.71 +ATOM 1633 OH TYR A 208 -5.796 -5.237 -2.013 1.00 11.01 +ATOM 1634 N THR A 209 -9.831 -12.732 0.339 1.00 5.97 +ATOM 1635 CA THR A 209 -11.061 -13.458 0.241 1.00 6.13 +ATOM 1636 C THR A 209 -12.269 -12.651 0.630 1.00 5.78 +ATOM 1637 O THR A 209 -13.428 -13.076 0.329 1.00 5.93 +ATOM 1638 CB THR A 209 -10.990 -14.756 1.053 1.00 6.91 +ATOM 1639 OG1 THR A 209 -10.646 -14.480 2.398 1.00 7.42 +ATOM 1640 CG2 THR A 209 -10.067 -15.825 0.467 1.00 7.67 +ATOM 1641 N ILE A 210 -12.099 -11.493 1.211 1.00 5.51 +ATOM 1642 CA ILE A 210 -13.129 -10.512 1.591 1.00 5.98 +ATOM 1643 C ILE A 210 -12.649 -9.165 1.132 1.00 6.09 +ATOM 1644 O ILE A 210 -11.511 -8.764 1.515 1.00 7.16 +ATOM 1645 CB ILE A 210 -13.389 -10.543 3.096 1.00 7.05 +ATOM 1646 CG1 ILE A 210 -13.781 -11.927 3.602 1.00 7.63 +ATOM 1647 CG2 ILE A 210 -14.391 -9.435 3.481 1.00 9.26 +ATOM 1648 CD1 ILE A 210 -15.143 -12.385 3.142 1.00 8.57 +ATOM 1649 N VAL A 211 -13.403 -8.497 0.266 1.00 5.29 +ATOM 1650 CA VAL A 211 -12.953 -7.281 -0.361 1.00 5.85 +ATOM 1651 C VAL A 211 -14.094 -6.309 -0.475 1.00 5.72 +ATOM 1652 O VAL A 211 -15.231 -6.723 -0.794 1.00 6.70 +ATOM 1653 CB VAL A 211 -12.347 -7.518 -1.769 1.00 5.76 +ATOM 1654 CG1 VAL A 211 -11.824 -6.228 -2.374 1.00 7.51 +ATOM 1655 CG2 VAL A 211 -11.235 -8.576 -1.710 1.00 7.08 +ATOM 1656 N GLU A 212 -13.853 -5.033 -0.248 1.00 5.67 +ATOM 1657 CA GLU A 212 -14.832 -3.972 -0.503 1.00 5.89 +ATOM 1658 C GLU A 212 -14.264 -3.001 -1.534 1.00 5.45 +ATOM 1659 O GLU A 212 -13.065 -2.647 -1.480 1.00 6.44 +ATOM 1660 CB GLU A 212 -15.285 -3.239 0.724 1.00 6.84 +ATOM 1661 CG GLU A 212 -15.901 -4.169 1.724 1.00 9.94 +ATOM 1662 CD GLU A 212 -16.413 -3.567 2.994 1.00 12.65 +ATOM 1663 OE1 GLU A 212 -16.482 -2.299 3.130 1.00 13.91 +ATOM 1664 OE2 GLU A 212 -16.800 -4.358 3.906 1.00 16.19 +ATOM 1665 N GLN A 213 -15.127 -2.538 -2.435 1.00 5.23 +ATOM 1666 CA GLN A 213 -14.733 -1.627 -3.512 1.00 5.68 +ATOM 1667 C GLN A 213 -15.663 -0.412 -3.482 1.00 5.39 +ATOM 1668 O GLN A 213 -16.822 -0.468 -3.061 1.00 5.90 +ATOM 1669 CB GLN A 213 -14.947 -2.332 -4.932 1.00 6.17 +ATOM 1670 CG GLN A 213 -14.184 -3.588 -5.006 1.00 7.90 +ATOM 1671 CD GLN A 213 -13.969 -4.144 -6.409 1.00 6.56 +ATOM 1672 OE1 GLN A 213 -13.345 -5.155 -6.532 1.00 8.38 +ATOM 1673 NE2 GLN A 213 -14.493 -3.493 -7.486 1.00 7.32 +ATOM 1674 N TYR A 214 -15.155 0.707 -4.035 1.00 5.72 +ATOM 1675 CA TYR A 214 -15.914 1.904 -4.319 1.00 6.31 +ATOM 1676 C TYR A 214 -15.580 2.362 -5.717 1.00 5.68 +ATOM 1677 O TYR A 214 -14.409 2.296 -6.106 1.00 6.70 +ATOM 1678 CB TYR A 214 -15.521 3.025 -3.316 1.00 7.02 +ATOM 1679 CG TYR A 214 -15.556 4.379 -3.894 1.00 7.40 +ATOM 1680 CD1 TYR A 214 -16.714 4.989 -4.224 1.00 10.16 +ATOM 1681 CD2 TYR A 214 -14.381 5.002 -4.221 1.00 10.31 +ATOM 1682 CE1 TYR A 214 -16.714 6.298 -4.790 1.00 11.81 +ATOM 1683 CE2 TYR A 214 -14.318 6.291 -4.770 1.00 12.26 +ATOM 1684 CZ TYR A 214 -15.505 6.912 -5.022 1.00 12.14 +ATOM 1685 OH TYR A 214 -15.505 8.177 -5.610 1.00 17.81 +ATOM 1686 N GLU A 215 -16.583 2.746 -6.463 1.00 5.29 +ATOM 1687 CA GLU A 215 -16.305 3.398 -7.755 1.00 5.91 +ATOM 1688 C GLU A 215 -17.161 4.594 -7.971 1.00 6.20 +ATOM 1689 O GLU A 215 -18.337 4.659 -7.597 1.00 6.77 +ATOM 1690 CB GLU A 215 -16.553 2.377 -8.905 1.00 7.65 +ATOM 1691 CG GLU A 215 -15.983 2.640 -10.249 1.00 8.82 +ATOM 1692 CD GLU A 215 -16.328 1.469 -11.220 1.00 8.21 +ATOM 1693 OE1 GLU A 215 -17.482 1.364 -11.590 1.00 10.23 +ATOM 1694 OE2 GLU A 215 -15.476 0.577 -11.462 1.00 10.71 +ATOM 1695 N ARG A 216 -16.533 5.529 -8.663 1.00 6.63 +ATOM 1696 CA ARG A 216 -17.206 6.703 -9.215 1.00 7.04 +ATOM 1697 C ARG A 216 -17.089 6.628 -10.726 1.00 6.57 +ATOM 1698 O ARG A 216 -16.004 6.385 -11.258 1.00 8.02 +ATOM 1699 CB ARG A 216 -16.642 8.016 -8.636 1.00 10.27 +ATOM 1700 CG ARG A 216 -17.397 9.247 -9.125 1.00 13.90 +ATOM 1701 CD ARG A 216 -16.866 10.551 -8.477 1.00 19.59 +ATOM 1702 NE ARG A 216 -16.707 10.424 -7.010 1.00 22.53 +ATOM 1703 CZ ARG A 216 -17.063 11.346 -6.081 1.00 21.65 +ATOM 1704 NH1 ARG A 216 -17.611 12.506 -6.430 1.00 25.05 +ATOM 1705 NH2 ARG A 216 -16.892 11.109 -4.776 1.00 27.06 +ATOM 1706 N ASN A 217 -18.218 6.872 -11.398 1.00 6.71 +ATOM 1707 CA ASN A 217 -18.274 6.846 -12.846 1.00 7.30 +ATOM 1708 C ASN A 217 -19.089 8.067 -13.314 1.00 6.98 +ATOM 1709 O ASN A 217 -20.239 8.185 -12.895 1.00 8.39 +ATOM 1710 CB ASN A 217 -18.980 5.646 -13.423 1.00 9.01 +ATOM 1711 CG ASN A 217 -18.290 4.439 -13.258 1.00 10.92 +ATOM 1712 OD1 ASN A 217 -17.352 4.157 -14.055 1.00 16.58 +ATOM 1713 ND2 ASN A 217 -18.648 3.648 -12.276 1.00 13.33 +ATOM 1714 N GLU A 218 -18.560 8.866 -14.214 1.00 7.61 +ATOM 1715 CA GLU A 218 -19.309 9.997 -14.748 1.00 7.29 +ATOM 1716 C GLU A 218 -19.051 10.133 -16.228 1.00 6.54 +ATOM 1717 O GLU A 218 -17.906 10.173 -16.679 1.00 6.84 +ATOM 1718 CB GLU A 218 -18.960 11.269 -14.001 1.00 8.32 +ATOM 1719 CG GLU A 218 -19.898 12.349 -14.383 1.00 10.14 +ATOM 1720 CD GLU A 218 -19.653 13.694 -13.681 1.00 16.96 +ATOM 1721 OE1 GLU A 218 -18.649 13.820 -12.912 1.00 20.29 +ATOM 1722 OE2 GLU A 218 -20.449 14.622 -13.937 1.00 15.81 +ATOM 1723 N GLY A 219 -20.130 10.210 -16.954 1.00 6.88 +ATOM 1724 CA GLY A 219 -20.085 10.536 -18.372 1.00 7.23 +ATOM 1725 C GLY A 219 -19.941 11.992 -18.611 1.00 6.69 +ATOM 1726 O GLY A 219 -20.560 12.840 -17.967 1.00 8.54 +ATOM 1727 N ARG A 220 -19.073 12.330 -19.559 1.00 5.97 +ATOM 1728 CA ARG A 220 -18.789 13.704 -19.925 1.00 7.21 +ATOM 1729 C ARG A 220 -18.809 13.817 -21.455 1.00 6.67 +ATOM 1730 O ARG A 220 -18.330 12.907 -22.164 1.00 6.85 +ATOM 1731 CB ARG A 220 -17.428 14.154 -19.412 1.00 8.82 +ATOM 1732 CG ARG A 220 -17.343 14.120 -17.938 1.00 10.28 +ATOM 1733 CD ARG A 220 -16.707 15.378 -17.312 1.00 14.14 +ATOM 1734 NE ARG A 220 -15.288 15.533 -17.696 1.00 20.31 +ATOM 1735 CZ ARG A 220 -14.380 16.337 -17.096 1.00 23.00 +ATOM 1736 NH1 ARG A 220 -14.630 17.090 -15.972 1.00 21.01 +ATOM 1737 NH2 ARG A 220 -13.140 16.371 -17.579 1.00 26.82 +ATOM 1738 N HIS A 221 -19.323 14.938 -21.954 1.00 7.36 +ATOM 1739 CA HIS A 221 -19.189 15.221 -23.368 1.00 6.62 +ATOM 1740 C HIS A 221 -17.705 15.282 -23.723 1.00 7.23 +ATOM 1741 O HIS A 221 -16.874 15.827 -22.987 1.00 8.60 +ATOM 1742 CB HIS A 221 -19.861 16.541 -23.710 1.00 8.11 +ATOM 1743 CG HIS A 221 -21.348 16.544 -23.506 1.00 8.11 +ATOM 1744 ND1 HIS A 221 -21.944 17.099 -22.394 1.00 8.11 +ATOM 1745 CD2 HIS A 221 -22.358 16.071 -24.275 1.00 8.11 +ATOM 1746 CE1 HIS A 221 -23.254 16.964 -22.489 1.00 8.11 +ATOM 1747 NE2 HIS A 221 -23.532 16.346 -23.618 1.00 8.11 +ATOM 1748 N SER A 222 -17.396 14.792 -24.919 1.00 6.56 +ATOM 1749 CA SER A 222 -16.067 14.923 -25.498 1.00 7.09 +ATOM 1750 C SER A 222 -16.064 15.870 -26.680 1.00 7.94 +ATOM 1751 O SER A 222 -15.015 16.082 -27.258 1.00 12.25 +ATOM 1752 CB SER A 222 -15.504 13.523 -25.781 1.00 10.61 +ATOM 1753 OG SER A 222 -14.108 13.588 -25.612 1.00 9.69 +ATOM 1754 N THR A 223 -17.242 16.260 -27.183 1.00 6.51 +ATOM 1755 CA THR A 223 -17.414 17.363 -28.142 1.00 6.41 +ATOM 1756 C THR A 223 -18.414 18.378 -27.574 1.00 8.26 +ATOM 1757 O THR A 223 -19.176 18.047 -26.652 1.00 11.23 +ATOM 1758 CB THR A 223 -17.887 16.859 -29.508 1.00 6.54 +ATOM 1759 OG1 THR A 223 -18.886 15.836 -29.331 1.00 6.70 +ATOM 1760 CG2 THR A 223 -16.750 16.228 -30.309 1.00 7.34 +ATOM 1761 N GLY A 224 -18.515 19.512 -28.228 1.00 7.77 +ATOM 1762 CA GLY A 224 -19.509 20.513 -27.897 1.00 9.27 +ATOM 1763 C GLY A 224 -19.017 21.696 -27.150 1.00 10.05 +ATOM 1764 O GLY A 224 -19.798 22.594 -26.902 1.00 13.15 +ATOM 1765 N GLY A 225 -17.735 21.720 -26.786 1.00 10.32 +ATOM 1766 CA GLY A 225 -17.077 22.929 -26.250 1.00 11.99 +ATOM 1767 C GLY A 225 -17.598 23.330 -24.928 1.00 11.10 +ATOM 1768 O GLY A 225 -18.146 22.491 -24.145 1.00 11.03 +ATOM 1769 N MET A 226 -17.372 24.583 -24.579 1.00 12.04 +ATOM 1770 CA MET A 226 -17.758 25.093 -23.286 1.00 12.48 +ATOM 1771 C MET A 226 -19.259 24.869 -22.923 1.00 15.48 +ATOM 1772 O MET A 226 -19.580 24.578 -21.742 1.00 18.24 +ATOM 1773 CB MET A 226 -17.387 26.561 -23.157 1.00 14.02 +ATOM 1774 CG MET A 226 -17.759 27.249 -21.834 1.00 17.28 +ATOM 1775 SD MET A 226 -16.862 26.776 -20.404 1.00 12.22 +ATOM 1776 CE MET A 226 -18.231 26.168 -19.269 1.00 9.79 +ATOM 1777 N ASP A 227 -20.130 24.955 -23.947 1.00 16.54 +ATOM 1778 CA ASP A 227 -21.564 24.793 -23.724 1.00 19.27 +ATOM 1779 C ASP A 227 -21.876 23.442 -23.085 1.00 14.87 +ATOM 1780 O ASP A 227 -22.817 23.336 -22.341 1.00 17.82 +ATOM 1781 CB ASP A 227 -22.374 25.082 -24.987 1.00 22.76 +ATOM 1782 CG ASP A 227 -22.389 26.592 -25.296 1.00 31.23 +ATOM 1783 OD1 ASP A 227 -23.023 27.346 -24.481 1.00 36.72 +ATOM 1784 OD2 ASP A 227 -21.736 27.014 -26.302 1.00 37.28 +ATOM 1785 N GLU A 228 -21.077 22.423 -23.454 1.00 14.06 +ATOM 1786 CA GLU A 228 -21.356 21.049 -23.030 1.00 12.98 +ATOM 1787 C GLU A 228 -20.448 20.605 -21.896 1.00 13.13 +ATOM 1788 O GLU A 228 -20.680 19.532 -21.311 1.00 13.84 +ATOM 1789 CB GLU A 228 -21.280 20.129 -24.240 1.00 12.94 +ATOM 1790 CG GLU A 228 -22.251 20.441 -25.258 1.00 17.46 +ATOM 1791 CD GLU A 228 -23.571 19.700 -25.089 1.00 21.01 +ATOM 1792 OE1 GLU A 228 -24.034 19.548 -23.946 1.00 22.16 +ATOM 1793 OE2 GLU A 228 -24.229 19.304 -26.084 1.00 29.03 +ATOM 1794 N LEU A 229 -19.471 21.430 -21.572 1.00 15.69 +ATOM 1795 CA LEU A 229 -18.669 21.251 -20.416 1.00 15.72 +ATOM 1796 C LEU A 229 -19.583 21.287 -19.140 1.00 13.56 +ATOM 1797 O LEU A 229 -20.458 22.162 -18.977 1.00 17.94 +ATOM 1798 CB LEU A 229 -17.632 22.377 -20.418 1.00 16.05 +ATOM 1799 CG LEU A 229 -16.570 22.327 -19.357 1.00 16.67 +ATOM 1800 CD1 LEU A 229 -15.627 21.244 -19.664 1.00 17.20 +ATOM 1801 CD2 LEU A 229 -15.797 23.570 -19.226 1.00 20.10 +ATOM 1802 N TYR A 230 -19.405 20.277 -18.299 1.00 14.34 +ATOM 1803 CA TYR A 230 -20.100 20.202 -17.039 1.00 14.44 +ATOM 1804 C TYR A 230 -21.624 20.126 -17.219 1.00 15.59 +ATOM 1805 O TYR A 230 -22.348 20.439 -16.266 1.00 18.73 +ATOM 1806 CB TYR A 230 -19.748 21.408 -16.140 1.00 13.76 +ATOM 1807 CG TYR A 230 -18.265 21.590 -15.976 1.00 13.48 +ATOM 1808 CD1 TYR A 230 -17.441 20.459 -15.879 1.00 13.11 +ATOM 1809 CD2 TYR A 230 -17.643 22.859 -15.985 1.00 13.08 +ATOM 1810 CE1 TYR A 230 -16.069 20.566 -15.783 1.00 12.11 +ATOM 1811 CE2 TYR A 230 -16.284 22.991 -15.865 1.00 13.52 +ATOM 1812 CZ TYR A 230 -15.488 21.829 -15.723 1.00 11.33 +ATOM 1813 OH TYR A 230 -14.144 21.957 -15.604 1.00 12.69 +ATOM 1814 N LYS A 231 -22.155 19.704 -18.376 1.00 15.06 +ATOM 1815 CA LYS A 231 -23.571 19.707 -18.619 1.00 15.70 +ATOM 1816 C LYS A 231 -24.247 18.780 -17.592 1.00 16.10 +ATOM 1817 O LYS A 231 -25.349 19.094 -17.126 1.00 19.64 +ATOM 1818 CB LYS A 231 -23.869 19.245 -20.036 1.00 16.87 +ATOM 1819 CG LYS A 231 -25.297 19.076 -20.357 1.00 20.22 +ATOM 1820 CD LYS A 231 -26.154 20.377 -20.209 1.00 29.08 +ATOM 1821 CE LYS A 231 -26.151 21.326 -21.440 1.00 32.43 +ATOM 1822 NZ LYS A 231 -24.601 21.252 -22.094 1.00 30.21 +ATOM 1823 OXT LYS A 231 -23.723 17.683 -17.321 1.00 17.97 +ATOM 1824 NA NA 232 -3.283 -20.145 -19.309 1.00 8.92 +ATOM 1825 NA NA 234 -28.831 8.367 -7.828 1.00 9.86 +ATOM 1826 NA NA 235 -22.723 5.152 -3.252 1.00 8.29 diff --git a/src/poli/tests/static_files_for_tests/5lk4_A/wt_input_Repair.pdb b/src/poli/tests/static_files_for_tests/5lk4_A/wt_input_Repair.pdb new file mode 100644 index 00000000..1b90a95c --- /dev/null +++ b/src/poli/tests/static_files_for_tests/5lk4_A/wt_input_Repair.pdb @@ -0,0 +1,1732 @@ +FoldX generated pdb file + + +ATOM 0 N ALA A 7 19.244 -11.238 41.115 1.00 72.96 +ATOM 1 CA ALA A 7 18.736 -11.661 42.458 1.00 65.66 +ATOM 2 C ALA A 7 17.230 -11.924 42.450 1.00 44.39 +ATOM 3 O ALA A 7 16.760 -12.895 43.046 1.00 35.33 +ATOM 4 CB ALA A 7 19.079 -10.612 43.507 1.00 76.50 +ATOM 5 N VAL A 8 16.492 -11.051 41.769 1.00 28.25 +ATOM 6 CA VAL A 8 15.036 -11.103 41.696 1.00 24.71 +ATOM 7 C VAL A 8 14.584 -12.244 40.738 1.00 19.76 +ATOM 8 O VAL A 8 13.580 -12.930 40.977 1.00 17.62 +ATOM 9 CB VAL A 8 14.512 -9.702 41.266 1.00 28.14 +ATOM 10 CG1 VAL A 8 13.229 -9.779 40.486 1.00 29.79 +ATOM 11 CG2 VAL A 8 14.329 -8.822 42.507 1.00 29.39 +ATOM 12 N ILE A 9 15.323 -12.441 39.652 1.00 17.09 +ATOM 13 CA ILE A 9 15.066 -13.566 38.746 1.00 13.68 +ATOM 14 C ILE A 9 15.802 -14.807 39.291 1.00 13.80 +ATOM 15 O ILE A 9 17.027 -14.884 39.257 1.00 15.85 +ATOM 16 CB ILE A 9 15.419 -13.219 37.290 1.00 13.74 +ATOM 17 CG1 ILE A 9 14.573 -12.025 36.793 1.00 14.05 +ATOM 18 CG2 ILE A 9 15.224 -14.410 36.376 1.00 13.09 +ATOM 19 CD1 ILE A 9 13.065 -12.220 36.825 1.00 14.95 +ATOM 20 N LYS A 10 15.022 -15.754 39.812 1.00 14.22 +ATOM 21 CA LYS A 10 15.564 -16.952 40.451 1.00 14.78 +ATOM 22 C LYS A 10 15.880 -18.028 39.412 1.00 14.20 +ATOM 23 O LYS A 10 15.544 -17.899 38.239 1.00 13.60 +ATOM 24 CB LYS A 10 14.578 -17.495 41.493 1.00 17.11 +ATOM 25 CG LYS A 10 14.056 -16.443 42.454 1.00 17.11 +ATOM 26 CD LYS A 10 13.069 -17.043 43.442 1.00 17.11 +ATOM 27 CE LYS A 10 11.644 -16.614 43.130 1.00 17.11 +ATOM 28 NZ LYS A 10 10.676 -17.127 44.139 1.00 17.11 +ATOM 29 N GLU A 11 16.524 -19.098 39.852 1.00 14.38 +ATOM 30 CA GLU A 11 16.905 -20.187 38.946 1.00 14.32 +ATOM 31 C GLU A 11 15.698 -20.913 38.361 1.00 12.26 +ATOM 32 O GLU A 11 15.809 -21.515 37.321 1.00 12.86 +ATOM 33 CB GLU A 11 17.832 -21.179 39.646 1.00 18.38 +ATOM 34 CG GLU A 11 19.139 -20.522 40.060 1.00 24.17 +ATOM 35 CD GLU A 11 19.129 -19.937 41.460 1.00 32.81 +ATOM 36 OE1 GLU A 11 18.129 -20.105 42.191 1.00 44.03 +ATOM 37 OE2 GLU A 11 20.148 -19.344 41.835 1.00 43.98 +ATOM 38 N PHE A 12 14.569 -20.864 39.060 1.00 12.29 +ATOM 39 CA PHE A 12 13.305 -21.361 38.568 1.00 12.79 +ATOM 40 C PHE A 12 12.293 -20.246 38.736 1.00 11.90 +ATOM 41 O PHE A 12 12.200 -19.663 39.835 1.00 13.62 +ATOM 42 CB PHE A 12 12.854 -22.594 39.343 1.00 13.83 +ATOM 43 CG PHE A 12 11.616 -23.215 38.790 1.00 14.83 +ATOM 44 CD1 PHE A 12 11.691 -24.124 37.752 1.00 16.52 +ATOM 45 CD2 PHE A 12 10.366 -22.845 39.276 1.00 17.16 +ATOM 46 CE1 PHE A 12 10.544 -24.696 37.224 1.00 18.33 +ATOM 47 CE2 PHE A 12 9.221 -23.419 38.753 1.00 19.28 +ATOM 48 CZ PHE A 12 9.318 -24.323 37.718 1.00 18.16 +ATOM 49 N MET A 13 11.538 -19.957 37.666 1.00 9.87 +ATOM 50 CA MET A 13 10.503 -18.911 37.711 1.00 10.32 +ATOM 51 C MET A 13 9.245 -19.361 37.004 1.00 10.31 +ATOM 52 O MET A 13 9.303 -20.167 36.061 1.00 11.12 +ATOM 53 CB MET A 13 10.994 -17.633 37.051 1.00 11.56 +ATOM 54 CG MET A 13 12.112 -16.925 37.784 1.00 11.93 +ATOM 55 SD MET A 13 11.583 -16.213 39.356 1.00 14.31 +ATOM 56 CE MET A 13 10.582 -14.826 38.856 1.00 14.40 +ATOM 57 N ARG A 14 8.120 -18.818 37.460 1.00 10.54 +ATOM 58 CA ARG A 14 6.834 -19.014 36.820 1.00 10.77 +ATOM 59 C ARG A 14 6.312 -17.717 36.232 1.00 9.98 +ATOM 60 O ARG A 14 6.692 -16.614 36.659 1.00 10.53 +ATOM 61 CB ARG A 14 5.816 -19.577 37.817 1.00 11.74 +ATOM 62 CG ARG A 14 5.972 -21.059 38.049 1.00 13.24 +ATOM 63 CD ARG A 14 4.967 -21.619 39.059 1.00 15.95 +ATOM 64 NE ARG A 14 5.401 -21.154 40.367 1.00 15.88 +ATOM 65 CZ ARG A 14 4.955 -20.062 40.983 1.00 15.42 +ATOM 66 NH1 ARG A 14 5.373 -19.813 42.215 1.00 17.91 +ATOM 67 NH2 ARG A 14 4.122 -19.194 40.396 1.00 14.60 +ATOM 68 N PHE A 15 5.427 -17.858 35.248 1.00 9.44 +ATOM 69 CA PHE A 15 4.706 -16.722 34.695 1.00 9.87 +ATOM 70 C PHE A 15 3.239 -17.020 34.482 1.00 9.77 +ATOM 71 O PHE A 15 2.839 -18.185 34.388 1.00 10.96 +ATOM 72 CB PHE A 15 5.364 -16.184 33.425 1.00 10.41 +ATOM 73 CG PHE A 15 5.341 -17.104 32.236 1.00 10.73 +ATOM 74 CD1 PHE A 15 4.240 -17.136 31.378 1.00 12.24 +ATOM 75 CD2 PHE A 15 6.476 -17.812 31.899 1.00 11.85 +ATOM 76 CE1 PHE A 15 4.265 -17.895 30.221 1.00 13.40 +ATOM 77 CE2 PHE A 15 6.496 -18.590 30.746 1.00 13.26 +ATOM 78 CZ PHE A 15 5.395 -18.623 29.917 1.00 13.55 +ATOM 79 N LYS A 16 2.451 -15.953 34.418 1.00 10.12 +ATOM 80 CA LYS A 16 1.057 -15.988 34.023 1.00 10.73 +ATOM 81 C LYS A 16 0.908 -15.031 32.842 1.00 10.36 +ATOM 82 O LYS A 16 1.542 -13.965 32.825 1.00 12.46 +ATOM 83 CB LYS A 16 0.159 -15.546 35.177 1.00 13.00 +ATOM 84 CG LYS A 16 0.185 -16.526 36.341 1.00 16.76 +ATOM 85 CD LYS A 16 -0.765 -16.172 37.476 1.00 22.50 +ATOM 86 CE LYS A 16 -0.583 -14.774 37.977 1.00 26.56 +ATOM 87 NZ LYS A 16 -1.871 -14.291 38.566 1.00 32.29 +ATOM 88 N VAL A 17 0.080 -15.401 31.858 1.00 10.39 +ATOM 89 CA VAL A 17 -0.111 -14.578 30.679 1.00 10.45 +ATOM 90 C VAL A 17 -1.590 -14.441 30.305 1.00 10.69 +ATOM 91 O VAL A 17 -2.365 -15.379 30.421 1.00 11.63 +ATOM 92 CB VAL A 17 0.730 -15.097 29.485 1.00 10.77 +ATOM 93 CG1 VAL A 17 0.379 -16.531 29.130 1.00 10.66 +ATOM 94 CG2 VAL A 17 0.608 -14.180 28.281 1.00 11.63 +ATOM 95 N HIS A 18 -1.947 -13.244 29.867 1.00 10.52 +ATOM 96 CA HIS A 18 -3.238 -12.966 29.282 1.00 11.42 +ATOM 97 C HIS A 18 -3.007 -12.279 27.946 1.00 11.15 +ATOM 98 O HIS A 18 -2.233 -11.327 27.874 1.00 11.44 +ATOM 99 CB HIS A 18 -4.053 -12.046 30.189 1.00 13.08 +ATOM 100 CG HIS A 18 -5.399 -11.717 29.636 1.00 17.57 +ATOM 101 ND1 HIS A 18 -5.690 -10.494 29.078 1.00 21.39 +ATOM 102 CD2 HIS A 18 -6.507 -12.478 29.480 1.00 22.21 +ATOM 103 CE1 HIS A 18 -6.947 -10.499 28.668 1.00 24.83 +ATOM 104 NE2 HIS A 18 -7.454 -11.695 28.880 1.00 25.65 +ATOM 105 N MET A 19 -3.666 -12.772 26.897 1.00 10.49 +ATOM 106 CA MET A 19 -3.643 -12.153 25.572 1.00 10.55 +ATOM 107 C MET A 19 -5.045 -11.800 25.130 1.00 10.56 +ATOM 108 O MET A 19 -5.927 -12.633 25.227 1.00 11.68 +ATOM 109 CB MET A 19 -3.001 -13.086 24.518 1.00 11.77 +ATOM 110 CG MET A 19 -3.089 -12.554 23.084 1.00 11.70 +ATOM 111 SD MET A 19 -2.491 -13.700 21.834 1.00 13.51 +ATOM 112 CE MET A 19 -0.722 -13.535 22.042 1.00 12.89 +ATOM 113 N GLU A 20 -5.227 -10.575 24.633 1.00 11.36 +ATOM 114 CA GLU A 20 -6.418 -10.165 23.889 1.00 12.64 +ATOM 115 C GLU A 20 -5.983 -9.924 22.474 1.00 11.83 +ATOM 116 O GLU A 20 -5.006 -9.215 22.244 1.00 12.51 +ATOM 117 CB GLU A 20 -6.964 -8.839 24.414 1.00 18.18 +ATOM 118 CG GLU A 20 -8.066 -8.241 23.611 1.00 24.90 +ATOM 119 CD GLU A 20 -8.430 -6.834 24.061 1.00 35.82 +ATOM 120 OE1 GLU A 20 -8.680 -6.612 25.276 1.00 37.91 +ATOM 121 OE2 GLU A 20 -8.461 -5.944 23.181 1.00 45.92 +ATOM 122 N GLY A 21 -6.681 -10.506 21.518 1.00 12.57 +ATOM 123 CA GLY A 21 -6.319 -10.304 20.139 1.00 13.45 +ATOM 124 C GLY A 21 -7.423 -10.354 19.135 1.00 12.17 +ATOM 125 O GLY A 21 -8.582 -10.662 19.440 1.00 11.77 +ATOM 126 N SER A 22 -7.040 -10.006 17.922 1.00 12.36 +ATOM 127 CA SER A 22 -7.910 -10.206 16.785 1.00 12.90 +ATOM 128 C SER A 22 -7.079 -10.556 15.567 1.00 12.37 +ATOM 129 O SER A 22 -5.954 -10.087 15.397 1.00 13.37 +ATOM 130 CB SER A 22 -8.821 -8.995 16.533 1.00 15.28 +ATOM 131 OG SER A 22 -9.054 -8.268 17.716 1.00 14.09 +ATOM 132 N MET A 23 -7.635 -11.433 14.734 1.00 11.83 +ATOM 133 CA MET A 23 -6.991 -11.864 13.489 1.00 11.95 +ATOM 134 C MET A 23 -8.018 -11.801 12.379 1.00 12.26 +ATOM 135 O MET A 23 -9.016 -12.524 12.422 1.00 13.00 +ATOM 136 CB MET A 23 -6.462 -13.293 13.607 1.00 12.88 +ATOM 137 CG MET A 23 -5.135 -13.413 14.331 1.00 13.17 +ATOM 138 SD MET A 23 -3.739 -12.907 13.336 1.00 14.27 +ATOM 139 CE MET A 23 -3.636 -14.261 12.178 1.00 15.47 +ATOM 140 N ASN A 24 -7.787 -10.924 11.399 1.00 12.93 +ATOM 141 CA ASN A 24 -8.764 -10.668 10.321 1.00 13.73 +ATOM 142 C ASN A 24 -10.165 -10.389 10.892 1.00 14.41 +ATOM 143 O ASN A 24 -11.190 -10.808 10.320 1.00 17.49 +ATOM 144 CB ASN A 24 -8.794 -11.841 9.332 1.00 13.92 +ATOM 145 CG ASN A 24 -7.757 -11.731 8.228 1.00 13.18 +ATOM 146 OD1 ASN A 24 -7.075 -10.728 8.066 1.00 13.81 +ATOM 147 ND2 ASN A 24 -7.647 -12.803 7.453 1.00 13.95 +ATOM 148 N GLY A 25 -10.191 -9.684 12.023 1.00 14.97 +ATOM 149 CA GLY A 25 -11.441 -9.297 12.682 1.00 14.97 +ATOM 150 C GLY A 25 -12.014 -10.311 13.653 1.00 14.66 +ATOM 151 O GLY A 25 -12.969 -10.016 14.345 1.00 18.94 +ATOM 152 N HIS A 26 -11.449 -11.511 13.713 1.00 14.08 +ATOM 153 CA HIS A 26 -11.934 -12.526 14.657 1.00 14.19 +ATOM 154 C HIS A 26 -11.280 -12.278 16.011 1.00 13.40 +ATOM 155 O HIS A 26 -10.052 -12.417 16.142 1.00 14.51 +ATOM 156 CB HIS A 26 -11.596 -13.931 14.188 1.00 15.73 +ATOM 157 CG HIS A 26 -12.192 -15.001 15.050 1.00 18.61 +ATOM 158 ND1 HIS A 26 -13.389 -15.620 14.752 1.00 21.60 +ATOM 159 CD2 HIS A 26 -11.770 -15.543 16.219 1.00 19.54 +ATOM 160 CE1 HIS A 26 -13.669 -16.501 15.695 1.00 24.87 +ATOM 161 NE2 HIS A 26 -12.712 -16.459 16.607 1.00 21.06 +ATOM 162 N GLU A 27 -12.082 -11.941 17.007 1.00 13.79 +ATOM 163 CA GLU A 27 -11.595 -11.627 18.336 1.00 14.11 +ATOM 164 C GLU A 27 -11.441 -12.872 19.195 1.00 12.98 +ATOM 165 O GLU A 27 -12.228 -13.828 19.090 1.00 14.16 +ATOM 166 CB GLU A 27 -12.520 -10.617 19.011 1.00 17.52 +ATOM 167 CG GLU A 27 -13.874 -11.230 19.318 1.00 22.15 +ATOM 168 CD GLU A 27 -14.922 -10.934 18.276 1.00 29.42 +ATOM 169 OE1 GLU A 27 -14.830 -9.893 17.595 1.00 34.91 +ATOM 170 OE2 GLU A 27 -15.835 -11.767 18.143 1.00 39.12 +ATOM 171 N PHE A 28 -10.414 -12.877 20.038 1.00 11.58 +ATOM 172 CA PHE A 28 -10.155 -14.008 20.912 1.00 11.88 +ATOM 173 C PHE A 28 -9.394 -13.546 22.155 1.00 10.98 +ATOM 174 O PHE A 28 -8.839 -12.431 22.194 1.00 11.22 +ATOM 175 CB PHE A 28 -9.366 -15.086 20.155 1.00 12.16 +ATOM 176 CG PHE A 28 -8.008 -14.629 19.696 1.00 13.03 +ATOM 177 CD1 PHE A 28 -7.854 -13.918 18.510 1.00 13.38 +ATOM 178 CD2 PHE A 28 -6.901 -14.904 20.467 1.00 12.81 +ATOM 179 CE1 PHE A 28 -6.606 -13.484 18.108 1.00 13.21 +ATOM 180 CE2 PHE A 28 -5.651 -14.469 20.084 1.00 14.01 +ATOM 181 CZ PHE A 28 -5.503 -13.756 18.914 1.00 13.36 +ATOM 182 N GLU A 29 -9.382 -14.409 23.157 1.00 10.95 +ATOM 183 CA GLU A 29 -8.581 -14.228 24.358 1.00 12.11 +ATOM 184 C GLU A 29 -7.936 -15.534 24.738 1.00 11.76 +ATOM 185 O GLU A 29 -8.503 -16.610 24.519 1.00 12.77 +ATOM 186 CB GLU A 29 -9.393 -13.713 25.541 1.00 14.30 +ATOM 187 CG GLU A 29 -9.807 -12.281 25.381 1.00 17.00 +ATOM 188 CD GLU A 29 -10.471 -11.686 26.615 1.00 21.22 +ATOM 189 OE1 GLU A 29 -11.346 -10.833 26.396 1.00 26.28 +ATOM 190 OE2 GLU A 29 -10.137 -12.051 27.775 1.00 20.90 +ATOM 191 N ILE A 30 -6.726 -15.414 25.275 1.00 12.20 +ATOM 192 CA ILE A 30 -5.904 -16.544 25.726 1.00 12.41 +ATOM 193 C ILE A 30 -5.473 -16.280 27.169 1.00 11.53 +ATOM 194 O ILE A 30 -5.088 -15.167 27.495 1.00 11.53 +ATOM 195 CB ILE A 30 -4.579 -16.677 24.917 1.00 14.20 +ATOM 196 CG1 ILE A 30 -4.795 -16.570 23.401 1.00 18.08 +ATOM 197 CG2 ILE A 30 -3.867 -17.985 25.258 1.00 13.23 +ATOM 198 CD1 ILE A 30 -5.530 -17.746 22.800 1.00 21.89 +ATOM 199 N GLU A 31 -5.529 -17.305 28.018 1.00 11.63 +ATOM 200 CA GLU A 31 -4.937 -17.241 29.351 1.00 11.95 +ATOM 201 C GLU A 31 -4.037 -18.444 29.525 1.00 10.49 +ATOM 202 O GLU A 31 -4.361 -19.543 29.087 1.00 12.60 +ATOM 203 CB GLU A 31 -6.025 -17.254 30.442 1.00 15.66 +ATOM 204 CG GLU A 31 -6.446 -15.860 30.870 1.00 21.07 +ATOM 205 CD GLU A 31 -7.198 -15.832 32.179 1.00 28.34 +ATOM 206 OE1 GLU A 31 -8.367 -16.262 32.189 1.00 35.77 +ATOM 207 OE2 GLU A 31 -6.633 -15.385 33.196 1.00 32.27 +ATOM 208 N GLY A 32 -2.919 -18.251 30.213 1.00 10.37 +ATOM 209 CA GLY A 32 -1.997 -19.331 30.427 1.00 11.77 +ATOM 210 C GLY A 32 -1.014 -19.103 31.540 1.00 10.48 +ATOM 211 O GLY A 32 -0.987 -18.047 32.170 1.00 11.30 +ATOM 212 N GLU A 33 -0.190 -20.116 31.745 1.00 10.23 +ATOM 213 CA GLU A 33 0.780 -20.170 32.818 1.00 12.33 +ATOM 214 C GLU A 33 1.990 -20.891 32.253 1.00 11.80 +ATOM 215 O GLU A 33 1.864 -21.791 31.400 1.00 13.96 +ATOM 216 CB GLU A 33 0.227 -20.906 34.048 1.00 16.49 +ATOM 217 CG GLU A 33 1.095 -20.810 35.303 1.00 21.91 +ATOM 218 CD GLU A 33 0.361 -21.221 36.591 1.00 29.73 +ATOM 219 OE1 GLU A 33 -0.738 -20.671 36.862 1.00 37.54 +ATOM 220 OE2 GLU A 33 0.884 -22.078 37.351 1.00 27.08 +ATOM 221 N GLY A 34 3.164 -20.495 32.709 1.00 9.66 +ATOM 222 CA GLY A 34 4.390 -21.131 32.274 1.00 9.95 +ATOM 223 C GLY A 34 5.415 -21.206 33.372 1.00 9.30 +ATOM 224 O GLY A 34 5.221 -20.668 34.474 1.00 10.10 +ATOM 225 N GLU A 35 6.522 -21.861 33.057 1.00 9.35 +ATOM 226 CA GLU A 35 7.583 -22.070 34.023 1.00 10.01 +ATOM 227 C GLU A 35 8.863 -22.404 33.307 1.00 9.26 +ATOM 228 O GLU A 35 8.851 -22.881 32.156 1.00 10.74 +ATOM 229 CB GLU A 35 7.221 -23.189 35.006 1.00 11.64 +ATOM 230 CG GLU A 35 7.264 -24.568 34.375 1.00 13.52 +ATOM 231 CD GLU A 35 7.148 -25.670 35.383 1.00 16.70 +ATOM 232 OE1 GLU A 35 6.024 -25.874 35.895 1.00 21.31 +ATOM 233 OE2 GLU A 35 8.183 -26.304 35.635 1.00 19.33 +ATOM 234 N GLY A 36 9.979 -22.134 33.965 1.00 9.44 +ATOM 235 CA GLY A 36 11.257 -22.460 33.363 1.00 10.19 +ATOM 236 C GLY A 36 12.452 -22.071 34.179 1.00 9.34 +ATOM 237 O GLY A 36 12.331 -21.703 35.347 1.00 10.75 +ATOM 238 N ARG A 37 13.608 -22.142 33.523 1.00 10.07 +ATOM 239 CA ARG A 37 14.902 -21.972 34.148 1.00 10.39 +ATOM 240 C ARG A 37 15.586 -20.805 33.437 1.00 10.69 +ATOM 241 O ARG A 37 16.220 -20.993 32.401 1.00 10.95 +ATOM 242 CB ARG A 37 15.680 -23.285 34.079 1.00 12.37 +ATOM 243 CG ARG A 37 14.975 -24.326 34.936 1.00 15.51 +ATOM 244 CD ARG A 37 15.428 -25.743 34.769 1.00 19.28 +ATOM 245 NE ARG A 37 15.300 -26.063 33.349 1.00 22.27 +ATOM 246 CZ ARG A 37 14.927 -27.243 32.829 1.00 23.19 +ATOM 247 NH1 ARG A 37 14.676 -28.321 33.591 1.00 22.55 +ATOM 248 NH2 ARG A 37 14.824 -27.347 31.507 1.00 23.96 +ATOM 249 N PRO A 38 15.420 -19.589 33.975 1.00 10.87 +ATOM 250 CA PRO A 38 15.854 -18.399 33.233 1.00 10.84 +ATOM 251 C PRO A 38 17.322 -18.325 32.823 1.00 11.36 +ATOM 252 O PRO A 38 17.648 -17.745 31.777 1.00 12.18 +ATOM 253 CB PRO A 38 15.519 -17.261 34.187 1.00 11.38 +ATOM 254 CG PRO A 38 14.352 -17.750 34.963 1.00 11.97 +ATOM 255 CD PRO A 38 14.673 -19.207 35.183 1.00 11.54 +ATOM 256 N TYR A 39 18.193 -18.892 33.643 1.00 11.27 +ATOM 257 CA TYR A 39 19.612 -18.898 33.340 1.00 11.80 +ATOM 258 C TYR A 39 20.047 -20.044 32.437 1.00 12.94 +ATOM 259 O TYR A 39 21.129 -19.975 31.863 1.00 16.41 +ATOM 260 CB TYR A 39 20.444 -18.860 34.633 1.00 12.72 +ATOM 261 CG TYR A 39 20.082 -17.644 35.461 1.00 12.81 +ATOM 262 CD1 TYR A 39 19.065 -17.693 36.411 1.00 13.24 +ATOM 263 CD2 TYR A 39 20.716 -16.422 35.247 1.00 13.32 +ATOM 264 CE1 TYR A 39 18.696 -16.561 37.130 1.00 13.21 +ATOM 265 CE2 TYR A 39 20.338 -15.283 35.957 1.00 13.50 +ATOM 266 CZ TYR A 39 19.331 -15.368 36.901 1.00 13.51 +ATOM 267 OH TYR A 39 18.956 -14.245 37.610 1.00 15.01 +ATOM 268 N GLU A 40 19.207 -21.071 32.298 1.00 12.50 +ATOM 269 CA GLU A 40 19.472 -22.184 31.383 1.00 12.79 +ATOM 270 C GLU A 40 18.865 -21.953 30.013 1.00 12.15 +ATOM 271 O GLU A 40 19.220 -22.651 29.057 1.00 14.38 +ATOM 272 CB GLU A 40 18.979 -23.507 31.999 1.00 14.41 +ATOM 273 CG GLU A 40 19.717 -23.797 33.298 1.00 18.50 +ATOM 274 CD GLU A 40 19.825 -25.252 33.669 1.00 23.06 +ATOM 275 OE1 GLU A 40 20.218 -26.072 32.840 1.00 30.41 +ATOM 276 OE2 GLU A 40 19.522 -25.562 34.842 1.00 35.87 +ATOM 277 N GLY A 41 17.945 -20.990 29.909 1.00 11.68 +ATOM 278 CA GLY A 41 17.358 -20.641 28.626 1.00 12.12 +ATOM 279 C GLY A 41 16.181 -21.504 28.215 1.00 12.78 +ATOM 280 O GLY A 41 15.864 -21.550 27.038 1.00 14.93 +ATOM 281 N THR A 42 15.500 -22.159 29.170 1.00 11.13 +ATOM 282 CA THR A 42 14.413 -23.083 28.829 1.00 10.75 +ATOM 283 C THR A 42 13.112 -22.721 29.540 1.00 9.61 +ATOM 284 O THR A 42 13.118 -22.240 30.678 1.00 10.56 +ATOM 285 CB THR A 42 14.789 -24.533 29.196 1.00 11.46 +ATOM 286 OG1 THR A 42 15.169 -24.572 30.573 1.00 12.65 +ATOM 287 CG2 THR A 42 15.958 -25.028 28.365 1.00 13.27 +ATOM 288 N GLN A 43 11.994 -22.953 28.860 1.00 9.83 +ATOM 289 CA GLN A 43 10.681 -22.669 29.427 1.00 9.68 +ATOM 290 C GLN A 43 9.593 -23.409 28.695 1.00 9.61 +ATOM 291 O GLN A 43 9.743 -23.759 27.515 1.00 9.87 +ATOM 292 CB GLN A 43 10.382 -21.170 29.399 1.00 9.87 +ATOM 293 CG GLN A 43 10.489 -20.556 28.009 1.00 10.32 +ATOM 294 CD GLN A 43 10.233 -19.081 28.056 1.00 11.79 +ATOM 295 OE1 GLN A 43 9.313 -18.643 28.733 1.00 14.26 +ATOM 296 NE2 GLN A 43 11.043 -18.300 27.347 1.00 12.74 +ATOM 297 N THR A 44 8.494 -23.612 29.422 1.00 9.68 +ATOM 298 CA THR A 44 7.288 -24.225 28.887 1.00 11.09 +ATOM 299 C THR A 44 6.092 -23.406 29.302 1.00 11.55 +ATOM 300 O THR A 44 6.098 -22.764 30.340 1.00 14.85 +ATOM 301 CB THR A 44 7.051 -25.648 29.427 1.00 13.27 +ATOM 302 OG1 THR A 44 5.920 -26.221 28.773 1.00 15.45 +ATOM 303 CG2 THR A 44 6.836 -25.657 30.923 1.00 13.80 +ATOM 304 N ALA A 45 5.061 -23.407 28.470 1.00 10.83 +ATOM 305 CA ALA A 45 3.831 -22.698 28.806 1.00 11.43 +ATOM 306 C ALA A 45 2.655 -23.563 28.417 1.00 11.28 +ATOM 307 O ALA A 45 2.753 -24.338 27.452 1.00 10.77 +ATOM 308 CB ALA A 45 3.759 -21.386 28.072 1.00 13.66 +ATOM 309 N LYS A 46 1.568 -23.445 29.181 1.00 11.06 +ATOM 310 CA LYS A 46 0.291 -24.073 28.854 1.00 11.57 +ATOM 311 C LYS A 46 -0.731 -22.966 28.701 1.00 10.45 +ATOM 312 O LYS A 46 -0.948 -22.185 29.640 1.00 11.69 +ATOM 313 CB LYS A 46 -0.161 -25.052 29.945 1.00 14.74 +ATOM 314 CG LYS A 46 -1.445 -25.791 29.617 1.00 14.74 +ATOM 315 CD LYS A 46 -2.604 -25.279 30.457 1.00 14.74 +ATOM 316 CE LYS A 46 -3.833 -26.159 30.298 1.00 14.74 +ATOM 317 NZ LYS A 46 -4.324 -26.668 31.609 1.00 14.74 +ATOM 318 N LEU A 47 -1.334 -22.886 27.524 1.00 9.76 +ATOM 319 CA LEU A 47 -2.260 -21.832 27.159 1.00 10.04 +ATOM 320 C LEU A 47 -3.636 -22.417 26.899 1.00 10.33 +ATOM 321 O LEU A 47 -3.762 -23.521 26.338 1.00 12.19 +ATOM 322 CB LEU A 47 -1.811 -21.136 25.871 1.00 11.00 +ATOM 323 CG LEU A 47 -0.463 -20.414 25.808 1.00 11.80 +ATOM 324 CD1 LEU A 47 -0.208 -19.550 27.033 1.00 12.42 +ATOM 325 CD2 LEU A 47 0.714 -21.345 25.552 1.00 10.60 +ATOM 326 N LYS A 48 -4.650 -21.645 27.260 1.00 10.84 +ATOM 327 CA LYS A 48 -6.041 -21.969 27.002 1.00 11.71 +ATOM 328 C LYS A 48 -6.722 -20.839 26.263 1.00 11.39 +ATOM 329 O LYS A 48 -6.610 -19.677 26.672 1.00 12.70 +ATOM 330 CB LYS A 48 -6.770 -22.204 28.332 1.00 13.97 +ATOM 331 CG LYS A 48 -7.792 -23.324 28.284 1.00 13.97 +ATOM 332 CD LYS A 48 -9.027 -22.907 27.502 1.00 13.97 +ATOM 333 CE LYS A 48 -10.126 -23.953 27.605 1.00 13.97 +ATOM 334 NZ LYS A 48 -11.392 -23.491 26.971 1.00 13.97 +ATOM 335 N VAL A 49 -7.479 -21.171 25.220 1.00 10.96 +ATOM 336 CA VAL A 49 -8.316 -20.195 24.551 1.00 10.98 +ATOM 337 C VAL A 49 -9.591 -20.018 25.380 1.00 11.48 +ATOM 338 O VAL A 49 -10.352 -20.972 25.567 1.00 13.52 +ATOM 339 CB VAL A 49 -8.678 -20.628 23.115 1.00 10.75 +ATOM 340 CG1 VAL A 49 -9.587 -19.610 22.455 1.00 11.74 +ATOM 341 CG2 VAL A 49 -7.414 -20.847 22.283 1.00 11.43 +ATOM 342 N THR A 50 -9.812 -18.811 25.888 1.00 12.55 +ATOM 343 CA THR A 50 -10.950 -18.520 26.773 1.00 13.15 +ATOM 344 C THR A 50 -12.085 -17.777 26.071 1.00 13.03 +ATOM 345 O THR A 50 -13.198 -17.758 26.585 1.00 16.26 +ATOM 346 CB THR A 50 -10.471 -17.724 28.002 1.00 14.63 +ATOM 347 OG1 THR A 50 -11.478 -17.788 29.012 1.00 17.21 +ATOM 348 CG2 THR A 50 -10.235 -16.285 27.645 1.00 15.62 +ATOM 349 N LYS A 51 -11.801 -17.172 24.916 1.00 13.05 +ATOM 350 CA LYS A 51 -12.812 -16.522 24.082 1.00 13.38 +ATOM 351 C LYS A 51 -12.388 -16.668 22.631 1.00 13.31 +ATOM 352 O LYS A 51 -11.194 -16.615 22.327 1.00 14.57 +ATOM 353 CB LYS A 51 -12.949 -15.037 24.452 1.00 13.70 +ATOM 354 CG LYS A 51 -13.978 -14.249 23.645 1.00 16.60 +ATOM 355 CD LYS A 51 -13.746 -12.741 23.760 1.00 19.84 +ATOM 356 CE LYS A 51 -13.931 -12.277 25.197 1.00 24.38 +ATOM 357 NZ LYS A 51 -13.706 -10.814 25.367 1.00 30.13 +ATOM 358 N GLY A 52 -13.363 -16.840 21.734 1.00 13.50 +ATOM 359 CA GLY A 52 -13.100 -16.932 20.310 1.00 13.54 +ATOM 360 C GLY A 52 -12.574 -18.266 19.813 1.00 13.16 +ATOM 361 O GLY A 52 -12.066 -18.339 18.697 1.00 14.24 +ATOM 362 N GLY A 53 -12.671 -19.309 20.633 1.00 11.82 +ATOM 363 CA GLY A 53 -12.175 -20.627 20.271 1.00 12.85 +ATOM 364 C GLY A 53 -13.237 -21.479 19.583 1.00 12.93 +ATOM 365 O GLY A 53 -14.442 -21.229 19.758 1.00 13.21 +ATOM 366 N PRO A 54 -12.825 -22.468 18.796 1.00 12.34 +ATOM 367 CA PRO A 54 -11.442 -22.688 18.390 1.00 13.01 +ATOM 368 C PRO A 54 -11.020 -21.621 17.410 1.00 13.07 +ATOM 369 O PRO A 54 -11.831 -21.111 16.614 1.00 13.72 +ATOM 370 CB PRO A 54 -11.451 -24.080 17.751 1.00 15.93 +ATOM 371 CG PRO A 54 -12.481 -24.869 18.453 1.00 18.13 +ATOM 372 CD PRO A 54 -13.679 -24.021 18.723 1.00 13.37 +ATOM 373 N LEU A 55 -9.741 -21.287 17.461 1.00 11.46 +ATOM 374 CA LEU A 55 -9.237 -20.208 16.629 1.00 11.21 +ATOM 375 C LEU A 55 -9.312 -20.572 15.145 1.00 10.87 +ATOM 376 O LEU A 55 -8.907 -21.668 14.767 1.00 12.65 +ATOM 377 CB LEU A 55 -7.800 -19.875 17.001 1.00 10.67 +ATOM 378 CG LEU A 55 -7.572 -19.508 18.463 1.00 11.71 +ATOM 379 CD1 LEU A 55 -6.084 -19.382 18.740 1.00 12.65 +ATOM 380 CD2 LEU A 55 -8.318 -18.241 18.846 1.00 13.40 +ATOM 381 N PRO A 56 -9.796 -19.648 14.293 1.00 12.57 +ATOM 382 CA PRO A 56 -9.876 -19.922 12.846 1.00 13.96 +ATOM 383 C PRO A 56 -8.593 -19.554 12.110 1.00 14.07 +ATOM 384 O PRO A 56 -8.634 -19.070 10.981 1.00 17.05 +ATOM 385 CB PRO A 56 -11.071 -19.073 12.414 1.00 14.83 +ATOM 386 CG PRO A 56 -10.882 -17.822 13.207 1.00 14.99 +ATOM 387 CD PRO A 56 -10.262 -18.270 14.524 1.00 13.43 +ATOM 388 N PHE A 57 -7.459 -19.815 12.742 1.00 12.71 +ATOM 389 CA PHE A 57 -6.157 -19.472 12.188 1.00 12.78 +ATOM 390 C PHE A 57 -5.093 -20.269 12.940 1.00 12.52 +ATOM 391 O PHE A 57 -5.328 -20.815 14.032 1.00 12.49 +ATOM 392 CB PHE A 57 -5.862 -17.970 12.260 1.00 12.91 +ATOM 393 CG PHE A 57 -5.921 -17.407 13.648 1.00 12.66 +ATOM 394 CD1 PHE A 57 -4.812 -17.477 14.481 1.00 12.94 +ATOM 395 CD2 PHE A 57 -7.092 -16.837 14.141 1.00 11.97 +ATOM 396 CE1 PHE A 57 -4.851 -16.969 15.768 1.00 12.11 +ATOM 397 CE2 PHE A 57 -7.147 -16.351 15.433 1.00 10.59 +ATOM 398 CZ PHE A 57 -6.023 -16.413 16.245 1.00 12.00 +ATOM 399 N SER A 58 -3.914 -20.313 12.351 1.00 11.98 +ATOM 400 CA SER A 58 -2.811 -21.049 12.913 1.00 12.21 +ATOM 401 C SER A 58 -2.350 -20.537 14.280 1.00 11.36 +ATOM 402 O SER A 58 -2.066 -19.356 14.438 1.00 10.87 +ATOM 403 CB SER A 58 -1.611 -20.976 11.972 1.00 13.84 +ATOM 404 OG SER A 58 -0.521 -21.657 12.559 1.00 17.44 +ATOM 405 N TRP A 59 -2.174 -21.455 15.221 1.00 11.80 +ATOM 406 CA TRP A 59 -1.592 -21.163 16.517 1.00 11.08 +ATOM 407 C TRP A 59 -0.201 -20.586 16.375 1.00 10.19 +ATOM 408 O TRP A 59 0.249 -19.823 17.226 1.00 10.84 +ATOM 409 CB TRP A 59 -1.480 -22.436 17.374 1.00 11.35 +ATOM 410 CG TRP A 59 -1.020 -22.144 18.740 1.00 11.34 +ATOM 411 CD1 TRP A 59 0.256 -22.188 19.207 1.00 11.46 +ATOM 412 CD2 TRP A 59 -1.828 -21.708 19.822 1.00 12.06 +ATOM 413 NE1 TRP A 59 0.301 -21.791 20.512 1.00 12.17 +ATOM 414 CE2 TRP A 59 -0.970 -21.505 20.925 1.00 12.12 +ATOM 415 CE3 TRP A 59 -3.201 -21.513 19.986 1.00 12.67 +ATOM 416 CZ2 TRP A 59 -1.435 -21.095 22.155 1.00 13.40 +ATOM 417 CZ3 TRP A 59 -3.662 -21.092 21.218 1.00 13.71 +ATOM 418 CH2 TRP A 59 -2.772 -20.898 22.289 1.00 13.50 +ATOM 419 N ASP A 60 0.508 -20.991 15.321 1.00 10.58 +ATOM 420 CA ASP A 60 1.874 -20.547 15.148 1.00 10.78 +ATOM 421 C ASP A 60 2.012 -19.022 15.132 1.00 10.29 +ATOM 422 O ASP A 60 3.071 -18.520 15.480 1.00 11.44 +ATOM 423 CB ASP A 60 2.511 -21.138 13.886 1.00 11.68 +ATOM 424 CG ASP A 60 2.835 -22.620 14.012 1.00 13.01 +ATOM 425 OD1 ASP A 60 3.290 -23.075 15.095 1.00 12.77 +ATOM 426 OD2 ASP A 60 2.635 -23.339 12.986 1.00 14.10 +ATOM 427 N ILE A 61 0.972 -18.280 14.736 1.00 10.32 +ATOM 428 CA ILE A 61 1.033 -16.816 14.788 1.00 11.21 +ATOM 429 C ILE A 61 1.178 -16.321 16.223 1.00 10.22 +ATOM 430 O ILE A 61 1.815 -15.282 16.462 1.00 10.90 +ATOM 431 CB ILE A 61 -0.211 -16.177 14.128 1.00 13.64 +ATOM 432 CG1 ILE A 61 -0.282 -16.555 12.658 1.00 15.45 +ATOM 433 CG2 ILE A 61 -0.253 -14.651 14.324 1.00 15.85 +ATOM 434 CD1 ILE A 61 0.924 -16.174 11.846 1.00 18.28 +ATOM 435 N LEU A 62 0.570 -17.051 17.164 1.00 10.15 +ATOM 436 CA LEU A 62 0.526 -16.639 18.554 1.00 10.39 +ATOM 437 C LEU A 62 1.729 -17.074 19.352 1.00 9.31 +ATOM 438 O LEU A 62 2.070 -16.443 20.333 1.00 10.12 +ATOM 439 CB LEU A 62 -0.709 -17.203 19.236 1.00 11.06 +ATOM 440 CG LEU A 62 -2.024 -16.848 18.558 1.00 12.14 +ATOM 441 CD1 LEU A 62 -3.159 -17.376 19.409 1.00 12.89 +ATOM 442 CD2 LEU A 62 -2.226 -15.371 18.289 1.00 12.74 +ATOM 443 N SER A 63 2.325 -18.206 18.984 1.00 9.10 +ATOM 444 CA SER A 63 3.317 -18.821 19.854 1.00 9.03 +ATOM 445 C SER A 63 4.533 -17.965 20.230 1.00 9.79 +ATOM 446 O SER A 63 4.949 -17.988 21.403 1.00 10.00 +ATOM 447 CB SER A 63 3.739 -20.188 19.317 1.00 9.17 +ATOM 448 OG SER A 63 4.133 -20.146 17.977 1.00 10.52 +ATOM 449 N PRO A 64 5.045 -17.120 19.297 1.00 9.70 +ATOM 450 CA PRO A 64 6.160 -16.247 19.703 1.00 9.86 +ATOM 451 C PRO A 64 5.766 -15.062 20.591 1.00 10.33 +ATOM 452 O PRO A 64 6.628 -14.265 20.940 1.00 11.18 +ATOM 453 CB PRO A 64 6.730 -15.742 18.362 1.00 10.48 +ATOM 454 CG PRO A 64 6.365 -16.803 17.369 1.00 10.89 +ATOM 455 CD PRO A 64 4.893 -16.994 17.611 1.00 10.02 +ATOM 456 N GLN A 65 4.487 -14.908 20.924 1.00 9.74 +ATOM 457 CA GLN A 65 4.068 -13.802 21.769 1.00 10.68 +ATOM 458 C GLN A 65 3.987 -14.181 23.233 1.00 12.44 +ATOM 459 O GLN A 65 3.828 -13.290 24.060 1.00 13.85 +ATOM 460 CB GLN A 65 2.716 -13.232 21.323 1.00 10.67 +ATOM 461 CG GLN A 65 2.475 -13.126 19.816 1.00 10.32 +ATOM 462 CD GLN A 65 3.635 -12.595 18.996 1.00 10.84 +ATOM 463 OE1 GLN A 65 4.323 -11.652 19.390 1.00 11.52 +ATOM 464 NE2 GLN A 65 3.857 -13.214 17.834 1.00 10.85 +ATOM 465 N PHE A 66 4.065 -15.478 23.553 1.00 13.05 +ATOM 466 CA PHE A 66 3.968 -15.947 24.940 1.00 13.46 +ATOM 467 C PHE A 66 5.294 -16.051 25.643 1.00 17.83 +ATOM 468 O PHE A 66 5.345 -16.342 26.828 1.00 27.10 +ATOM 469 CB PHE A 66 3.232 -17.290 24.990 1.00 12.07 +ATOM 470 CG PHE A 66 1.844 -17.215 24.454 1.00 11.73 +ATOM 471 CD1 PHE A 66 0.916 -16.321 24.986 1.00 14.08 +ATOM 472 CD2 PHE A 66 1.471 -17.998 23.372 1.00 13.59 +ATOM 473 CE1 PHE A 66 -0.366 -16.244 24.454 1.00 15.76 +ATOM 474 CE2 PHE A 66 0.197 -17.932 22.858 1.00 14.84 +ATOM 475 CZ PHE A 66 -0.715 -17.044 23.377 1.00 14.28 +ATOM 476 N SER A 70 8.822 -14.143 26.164 1.00 10.89 +ATOM 477 CA SER A 70 9.088 -14.422 27.578 1.00 10.93 +ATOM 478 C SER A 70 10.586 -14.293 27.736 1.00 11.14 +ATOM 479 O SER A 70 11.331 -15.270 27.843 1.00 11.41 +ATOM 480 CB SER A 70 8.547 -15.799 27.895 1.00 11.76 +ATOM 481 OG SER A 70 8.751 -16.138 29.231 1.00 11.62 +ATOM 482 N ARG A 71 11.013 -13.028 27.735 1.00 11.48 +ATOM 483 CA ARG A 71 12.397 -12.673 27.470 1.00 12.18 +ATOM 484 C ARG A 71 13.328 -12.830 28.654 1.00 11.34 +ATOM 485 O ARG A 71 14.556 -12.828 28.474 1.00 12.10 +ATOM 486 CB ARG A 71 12.462 -11.231 26.957 1.00 12.73 +ATOM 487 CG ARG A 71 11.539 -10.943 25.785 1.00 14.38 +ATOM 488 CD ARG A 71 11.747 -11.927 24.636 1.00 14.20 +ATOM 489 NE ARG A 71 13.101 -11.774 24.122 1.00 15.36 +ATOM 490 CZ ARG A 71 13.444 -11.764 22.833 1.00 15.83 +ATOM 491 NH1 ARG A 71 12.569 -12.028 21.871 1.00 13.97 +ATOM 492 NH2 ARG A 71 14.723 -11.532 22.518 1.00 18.60 +ATOM 493 N ALA A 72 12.775 -13.022 29.850 1.00 9.97 +ATOM 494 CA ALA A 72 13.584 -13.281 31.021 1.00 10.71 +ATOM 495 C ALA A 72 14.285 -14.634 30.980 1.00 10.73 +ATOM 496 O ALA A 72 15.210 -14.865 31.777 1.00 11.90 +ATOM 497 CB ALA A 72 12.746 -13.175 32.292 1.00 13.50 +ATOM 498 N PHE A 73 13.849 -15.522 30.086 1.00 11.24 +ATOM 499 CA PHE A 73 14.345 -16.915 30.071 1.00 12.05 +ATOM 500 C PHE A 73 15.365 -17.230 28.989 1.00 14.18 +ATOM 501 O PHE A 73 15.337 -18.308 28.420 1.00 20.14 +ATOM 502 CB PHE A 73 13.182 -17.918 29.949 1.00 11.88 +ATOM 503 CG PHE A 73 12.212 -17.895 31.089 1.00 10.23 +ATOM 504 CD1 PHE A 73 11.192 -16.941 31.158 1.00 10.36 +ATOM 505 CD2 PHE A 73 12.260 -18.880 32.067 1.00 10.71 +ATOM 506 CE1 PHE A 73 10.284 -16.956 32.206 1.00 11.39 +ATOM 507 CE2 PHE A 73 11.355 -18.886 33.109 1.00 10.61 +ATOM 508 CZ PHE A 73 10.370 -17.933 33.182 1.00 10.35 +ATOM 509 N THR A 74 16.255 -16.303 28.667 1.00 11.04 +ATOM 510 CA THR A 74 17.285 -16.562 27.674 1.00 11.93 +ATOM 511 C THR A 74 18.624 -16.734 28.387 1.00 11.34 +ATOM 512 O THR A 74 18.994 -15.917 29.230 1.00 13.40 +ATOM 513 CB THR A 74 17.327 -15.406 26.656 1.00 13.19 +ATOM 514 OG1 THR A 74 16.111 -15.412 25.887 1.00 15.67 +ATOM 515 CG2 THR A 74 18.509 -15.522 25.699 1.00 13.25 +ATOM 516 N LYS A 75 19.344 -17.801 28.057 1.00 12.17 +ATOM 517 CA LYS A 75 20.698 -18.022 28.589 1.00 13.49 +ATOM 518 C LYS A 75 21.666 -17.018 27.961 1.00 14.56 +ATOM 519 O LYS A 75 21.645 -16.836 26.754 1.00 14.75 +ATOM 520 CB LYS A 75 21.145 -19.460 28.290 1.00 14.33 +ATOM 521 CG LYS A 75 22.443 -19.876 28.981 1.00 16.62 +ATOM 522 CD LYS A 75 22.649 -21.387 28.891 1.00 21.14 +ATOM 523 CE LYS A 75 23.758 -21.854 29.826 1.00 26.64 +ATOM 524 NZ LYS A 75 23.273 -21.868 31.234 1.00 33.72 +ATOM 525 N HIS A 76 22.503 -16.372 28.774 1.00 15.63 +ATOM 526 CA HIS A 76 23.510 -15.434 28.260 1.00 16.61 +ATOM 527 C HIS A 76 24.907 -15.838 28.707 1.00 18.49 +ATOM 528 O HIS A 76 25.087 -16.307 29.828 1.00 21.59 +ATOM 529 CB HIS A 76 23.235 -14.022 28.767 1.00 17.65 +ATOM 530 CG HIS A 76 22.111 -13.343 28.068 1.00 16.64 +ATOM 531 ND1 HIS A 76 20.795 -13.585 28.380 1.00 15.65 +ATOM 532 CD2 HIS A 76 22.099 -12.435 27.061 1.00 17.52 +ATOM 533 CE1 HIS A 76 20.018 -12.860 27.596 1.00 15.18 +ATOM 534 NE2 HIS A 76 20.784 -12.148 26.789 1.00 16.20 +ATOM 535 N PRO A 77 25.912 -15.623 27.846 1.00 19.20 +ATOM 536 CA PRO A 77 27.277 -15.764 28.362 1.00 20.53 +ATOM 537 C PRO A 77 27.555 -14.694 29.417 1.00 20.65 +ATOM 538 O PRO A 77 26.891 -13.642 29.458 1.00 17.77 +ATOM 539 CB PRO A 77 28.165 -15.566 27.138 1.00 23.63 +ATOM 540 CG PRO A 77 27.308 -14.992 26.092 1.00 23.60 +ATOM 541 CD PRO A 77 25.869 -15.142 26.464 1.00 19.36 +ATOM 542 N ALA A 78 28.536 -14.978 30.263 1.00 22.27 +ATOM 543 CA ALA A 78 28.860 -14.103 31.370 1.00 24.10 +ATOM 544 C ALA A 78 29.233 -12.683 30.924 1.00 22.23 +ATOM 545 O ALA A 78 29.008 -11.731 31.664 1.00 25.51 +ATOM 546 CB ALA A 78 29.975 -14.714 32.214 1.00 25.61 +ATOM 547 N ASP A 79 29.771 -12.541 29.712 1.00 18.31 +ATOM 548 CA ASP A 79 30.238 -11.231 29.251 1.00 19.02 +ATOM 549 C ASP A 79 29.193 -10.403 28.477 1.00 18.89 +ATOM 550 O ASP A 79 29.509 -9.309 28.032 1.00 20.05 +ATOM 551 CB ASP A 79 31.576 -11.369 28.473 1.00 19.88 +ATOM 552 CG ASP A 79 31.441 -12.099 27.148 1.00 21.19 +ATOM 553 OD1 ASP A 79 30.357 -12.633 26.835 1.00 21.88 +ATOM 554 OD2 ASP A 79 32.443 -12.158 26.387 1.00 24.91 +ATOM 555 N ILE A 80 27.963 -10.912 28.320 1.00 16.13 +ATOM 556 CA ILE A 80 26.878 -10.129 27.711 1.00 15.28 +ATOM 557 C ILE A 80 25.864 -9.766 28.797 1.00 15.28 +ATOM 558 O ILE A 80 25.191 -10.661 29.327 1.00 16.42 +ATOM 559 CB ILE A 80 26.160 -10.869 26.568 1.00 15.30 +ATOM 560 CG1 ILE A 80 27.159 -11.225 25.460 1.00 15.34 +ATOM 561 CG2 ILE A 80 25.045 -9.982 26.004 1.00 15.49 +ATOM 562 CD1 ILE A 80 26.583 -12.024 24.308 1.00 16.29 +ATOM 563 N PRO A 81 25.751 -8.466 29.130 1.00 14.99 +ATOM 564 CA PRO A 81 24.721 -8.026 30.085 1.00 15.80 +ATOM 565 C PRO A 81 23.328 -8.456 29.612 1.00 14.98 +ATOM 566 O PRO A 81 23.025 -8.374 28.417 1.00 14.27 +ATOM 567 CB PRO A 81 24.824 -6.500 30.035 1.00 17.55 +ATOM 568 CG PRO A 81 26.196 -6.215 29.560 1.00 19.07 +ATOM 569 CD PRO A 81 26.536 -7.328 28.615 1.00 16.95 +ATOM 570 N ASP A 82 22.497 -8.899 30.547 1.00 14.27 +ATOM 571 CA ASP A 82 21.151 -9.379 30.237 1.00 14.13 +ATOM 572 C ASP A 82 20.175 -8.230 30.490 1.00 13.54 +ATOM 573 O ASP A 82 19.817 -7.933 31.641 1.00 12.66 +ATOM 574 CB ASP A 82 20.839 -10.585 31.106 1.00 15.26 +ATOM 575 CG ASP A 82 19.631 -11.353 30.656 1.00 14.59 +ATOM 576 OD1 ASP A 82 18.669 -10.766 30.093 1.00 13.76 +ATOM 577 OD2 ASP A 82 19.643 -12.576 30.912 1.00 19.11 +ATOM 578 N TYR A 83 19.778 -7.584 29.395 1.00 11.81 +ATOM 579 CA TYR A 83 18.905 -6.411 29.406 1.00 11.33 +ATOM 580 C TYR A 83 17.594 -6.703 30.123 1.00 10.82 +ATOM 581 O TYR A 83 17.083 -5.879 30.881 1.00 11.65 +ATOM 582 CB TYR A 83 18.641 -6.003 27.953 1.00 12.20 +ATOM 583 CG TYR A 83 17.810 -4.763 27.761 1.00 11.78 +ATOM 584 CD1 TYR A 83 18.397 -3.509 27.785 1.00 11.51 +ATOM 585 CD2 TYR A 83 16.439 -4.831 27.527 1.00 11.82 +ATOM 586 CE1 TYR A 83 17.658 -2.365 27.595 1.00 12.24 +ATOM 587 CE2 TYR A 83 15.685 -3.678 27.346 1.00 11.82 +ATOM 588 CZ TYR A 83 16.313 -2.442 27.381 1.00 12.07 +ATOM 589 OH TYR A 83 15.564 -1.298 27.212 1.00 13.23 +ATOM 590 N TYR A 84 17.076 -7.906 29.895 1.00 10.49 +ATOM 591 CA TYR A 84 15.789 -8.281 30.416 1.00 10.57 +ATOM 592 C TYR A 84 15.842 -8.615 31.901 1.00 10.47 +ATOM 593 O TYR A 84 15.061 -8.086 32.693 1.00 10.95 +ATOM 594 CB TYR A 84 15.261 -9.473 29.628 1.00 10.41 +ATOM 595 CG TYR A 84 15.315 -9.292 28.136 1.00 9.72 +ATOM 596 CD1 TYR A 84 14.380 -8.479 27.485 1.00 10.86 +ATOM 597 CD2 TYR A 84 16.311 -9.889 27.371 1.00 11.41 +ATOM 598 CE1 TYR A 84 14.428 -8.287 26.111 1.00 10.84 +ATOM 599 CE2 TYR A 84 16.365 -9.698 25.993 1.00 11.16 +ATOM 600 CZ TYR A 84 15.407 -8.913 25.364 1.00 11.32 +ATOM 601 OH TYR A 84 15.440 -8.746 23.991 1.00 12.49 +ATOM 602 N LYS A 85 16.765 -9.480 32.295 1.00 10.38 +ATOM 603 CA LYS A 85 16.868 -9.847 33.716 1.00 11.23 +ATOM 604 C LYS A 85 17.186 -8.633 34.597 1.00 11.52 +ATOM 605 O LYS A 85 16.671 -8.502 35.709 1.00 11.75 +ATOM 606 CB LYS A 85 17.882 -10.965 33.930 1.00 11.40 +ATOM 607 CG LYS A 85 17.423 -12.318 33.404 1.00 11.44 +ATOM 608 CD LYS A 85 18.458 -13.394 33.690 1.00 12.01 +ATOM 609 CE LYS A 85 18.143 -14.724 33.042 1.00 12.16 +ATOM 610 NZ LYS A 85 18.107 -14.664 31.573 1.00 11.80 +ATOM 611 N GLN A 86 18.028 -7.732 34.093 1.00 11.05 +ATOM 612 CA GLN A 86 18.390 -6.537 34.858 1.00 11.79 +ATOM 613 C GLN A 86 17.237 -5.597 35.111 1.00 12.27 +ATOM 614 O GLN A 86 17.308 -4.792 36.033 1.00 13.89 +ATOM 615 CB GLN A 86 19.460 -5.741 34.127 1.00 12.39 +ATOM 616 CG GLN A 86 20.833 -6.367 34.052 1.00 13.88 +ATOM 617 CD GLN A 86 21.748 -5.407 33.361 1.00 15.95 +ATOM 618 OE1 GLN A 86 22.338 -4.466 33.966 1.00 18.40 +ATOM 619 NE2 GLN A 86 21.955 -5.687 32.108 1.00 13.74 +ATOM 620 N SER A 87 16.197 -5.665 34.281 1.00 11.67 +ATOM 621 CA SER A 87 15.082 -4.732 34.374 1.00 11.30 +ATOM 622 C SER A 87 14.150 -4.998 35.575 1.00 11.14 +ATOM 623 O SER A 87 13.302 -4.167 35.874 1.00 11.87 +ATOM 624 CB SER A 87 14.272 -4.758 33.077 1.00 12.03 +ATOM 625 OG SER A 87 13.447 -5.911 33.038 1.00 12.49 +ATOM 626 N PHE A 88 14.316 -6.132 36.248 1.00 11.07 +ATOM 627 CA PHE A 88 13.421 -6.499 37.349 1.00 11.35 +ATOM 628 C PHE A 88 13.847 -5.842 38.662 1.00 12.68 +ATOM 629 O PHE A 88 15.020 -5.535 38.830 1.00 14.92 +ATOM 630 CB PHE A 88 13.329 -8.021 37.432 1.00 11.67 +ATOM 631 CG PHE A 88 12.609 -8.599 36.261 1.00 11.70 +ATOM 632 CD1 PHE A 88 11.230 -8.509 36.191 1.00 12.84 +ATOM 633 CD2 PHE A 88 13.299 -9.107 35.172 1.00 12.54 +ATOM 634 CE1 PHE A 88 10.544 -8.983 35.093 1.00 13.18 +ATOM 635 CE2 PHE A 88 12.615 -9.593 34.069 1.00 13.30 +ATOM 636 CZ PHE A 88 11.232 -9.523 34.025 1.00 12.59 +ATOM 637 N PRO A 89 12.922 -5.612 39.594 1.00 13.97 +ATOM 638 CA PRO A 89 11.557 -6.138 39.574 1.00 13.34 +ATOM 639 C PRO A 89 10.545 -5.405 38.687 1.00 13.54 +ATOM 640 O PRO A 89 9.482 -5.953 38.419 1.00 15.47 +ATOM 641 CB PRO A 89 11.134 -6.045 41.045 1.00 14.88 +ATOM 642 CG PRO A 89 11.720 -4.759 41.507 1.00 16.16 +ATOM 643 CD PRO A 89 13.080 -4.690 40.873 1.00 14.38 +ATOM 644 N GLU A 90 10.873 -4.206 38.227 1.00 13.63 +ATOM 645 CA GLU A 90 9.925 -3.409 37.463 1.00 13.99 +ATOM 646 C GLU A 90 9.513 -4.107 36.160 1.00 13.52 +ATOM 647 O GLU A 90 8.325 -4.208 35.844 1.00 15.73 +ATOM 648 CB GLU A 90 10.511 -2.030 37.157 1.00 15.44 +ATOM 649 CG GLU A 90 10.735 -1.173 38.397 1.00 18.55 +ATOM 650 CD GLU A 90 12.080 -1.396 39.089 1.00 22.01 +ATOM 651 OE1 GLU A 90 12.817 -2.349 38.757 1.00 23.12 +ATOM 652 OE2 GLU A 90 12.404 -0.596 39.981 1.00 31.27 +ATOM 653 N GLY A 91 10.501 -4.588 35.424 1.00 11.74 +ATOM 654 CA GLY A 91 10.260 -5.295 34.182 1.00 10.68 +ATOM 655 C GLY A 91 10.479 -4.465 32.937 1.00 10.49 +ATOM 656 O GLY A 91 11.296 -3.544 32.917 1.00 11.39 +ATOM 657 N PHE A 92 9.778 -4.831 31.875 1.00 10.54 +ATOM 658 CA PHE A 92 10.009 -4.264 30.543 1.00 10.84 +ATOM 659 C PHE A 92 8.751 -4.420 29.702 1.00 10.74 +ATOM 660 O PHE A 92 7.837 -5.160 30.060 1.00 11.46 +ATOM 661 CB PHE A 92 11.237 -4.922 29.849 1.00 11.24 +ATOM 662 CG PHE A 92 11.129 -6.416 29.685 1.00 11.18 +ATOM 663 CD1 PHE A 92 10.546 -6.986 28.549 1.00 11.45 +ATOM 664 CD2 PHE A 92 11.593 -7.252 30.675 1.00 11.44 +ATOM 665 CE1 PHE A 92 10.432 -8.361 28.432 1.00 12.35 +ATOM 666 CE2 PHE A 92 11.472 -8.636 30.564 1.00 12.02 +ATOM 667 CZ PHE A 92 10.899 -9.179 29.443 1.00 12.50 +ATOM 668 N LYS A 93 8.713 -3.675 28.606 1.00 11.54 +ATOM 669 CA LYS A 93 7.658 -3.746 27.617 1.00 11.89 +ATOM 670 C LYS A 93 8.260 -4.116 26.300 1.00 10.84 +ATOM 671 O LYS A 93 9.461 -3.921 26.078 1.00 11.92 +ATOM 672 CB LYS A 93 6.982 -2.383 27.464 1.00 15.37 +ATOM 673 CG LYS A 93 6.552 -1.754 28.767 1.00 18.70 +ATOM 674 CD LYS A 93 5.046 -1.508 28.758 1.00 22.09 +ATOM 675 CE LYS A 93 4.660 -0.373 29.699 1.00 27.23 +ATOM 676 NZ LYS A 93 3.207 -0.061 29.642 1.00 27.53 +ATOM 677 N TRP A 94 7.441 -4.641 25.402 1.00 10.58 +ATOM 678 CA TRP A 94 7.900 -4.812 24.022 1.00 10.77 +ATOM 679 C TRP A 94 6.783 -4.577 23.031 1.00 10.36 +ATOM 680 O TRP A 94 5.607 -4.706 23.357 1.00 11.24 +ATOM 681 CB TRP A 94 8.683 -6.127 23.776 1.00 10.51 +ATOM 682 CG TRP A 94 7.994 -7.460 24.025 1.00 10.46 +ATOM 683 CD1 TRP A 94 8.038 -8.197 25.167 1.00 11.25 +ATOM 684 CD2 TRP A 94 7.156 -8.187 23.113 1.00 9.35 +ATOM 685 NE1 TRP A 94 7.298 -9.346 25.020 1.00 11.95 +ATOM 686 CE2 TRP A 94 6.764 -9.376 23.761 1.00 10.67 +ATOM 687 CE3 TRP A 94 6.727 -7.965 21.805 1.00 10.03 +ATOM 688 CZ2 TRP A 94 5.912 -10.315 23.159 1.00 10.38 +ATOM 689 CZ3 TRP A 94 5.915 -8.908 21.199 1.00 9.95 +ATOM 690 CH2 TRP A 94 5.518 -10.067 21.872 1.00 11.03 +ATOM 691 N GLU A 95 7.178 -4.182 21.827 1.00 10.51 +ATOM 692 CA GLU A 95 6.252 -3.893 20.732 1.00 11.29 +ATOM 693 C GLU A 95 6.845 -4.487 19.475 1.00 10.03 +ATOM 694 O GLU A 95 8.030 -4.286 19.188 1.00 11.22 +ATOM 695 CB GLU A 95 5.986 -2.392 20.509 1.00 13.68 +ATOM 696 CG GLU A 95 5.773 -1.647 21.837 1.00 16.88 +ATOM 697 CD GLU A 95 5.128 -0.278 21.715 1.00 21.62 +ATOM 698 OE1 GLU A 95 4.388 -0.075 20.732 1.00 28.67 +ATOM 699 OE2 GLU A 95 5.333 0.581 22.588 1.00 24.73 +ATOM 700 N ARG A 96 6.016 -5.215 18.737 1.00 9.75 +ATOM 701 CA ARG A 96 6.490 -6.013 17.610 1.00 9.69 +ATOM 702 C ARG A 96 5.606 -5.842 16.400 1.00 9.72 +ATOM 703 O ARG A 96 4.383 -5.711 16.534 1.00 10.07 +ATOM 704 CB ARG A 96 6.455 -7.488 18.009 1.00 10.17 +ATOM 705 CG ARG A 96 6.791 -8.498 16.931 1.00 10.67 +ATOM 706 CD ARG A 96 6.926 -9.877 17.518 1.00 11.03 +ATOM 707 NE ARG A 96 8.092 -9.966 18.383 1.00 10.66 +ATOM 708 CZ ARG A 96 8.320 -10.934 19.268 1.00 11.48 +ATOM 709 NH1 ARG A 96 7.439 -11.917 19.459 1.00 11.70 +ATOM 710 NH2 ARG A 96 9.449 -10.934 19.965 1.00 11.93 +ATOM 711 N VAL A 97 6.233 -5.844 15.227 1.00 10.85 +ATOM 712 CA VAL A 97 5.520 -6.020 13.962 1.00 11.52 +ATOM 713 C VAL A 97 6.042 -7.274 13.279 1.00 11.11 +ATOM 714 O VAL A 97 7.230 -7.510 13.224 1.00 11.68 +ATOM 715 CB VAL A 97 5.654 -4.794 13.032 1.00 14.13 +ATOM 716 CG1 VAL A 97 4.919 -5.030 11.706 1.00 15.39 +ATOM 717 CG2 VAL A 97 5.103 -3.553 13.711 1.00 16.49 +ATOM 718 N MET A 98 5.111 -8.054 12.759 1.00 11.25 +ATOM 719 CA MET A 98 5.406 -9.245 11.994 1.00 11.41 +ATOM 720 C MET A 98 4.787 -9.036 10.637 1.00 11.66 +ATOM 721 O MET A 98 3.574 -8.848 10.525 1.00 12.45 +ATOM 722 CB MET A 98 4.817 -10.474 12.663 1.00 11.83 +ATOM 723 CG MET A 98 5.335 -10.679 14.074 1.00 12.41 +ATOM 724 SD MET A 98 4.044 -11.248 15.174 1.00 12.93 +ATOM 725 CE MET A 98 3.717 -12.840 14.415 1.00 11.91 +ATOM 726 N ASN A 99 5.633 -9.032 9.617 1.00 11.21 +ATOM 727 CA ASN A 99 5.206 -8.821 8.230 1.00 11.88 +ATOM 728 C ASN A 99 5.476 -10.113 7.475 1.00 11.80 +ATOM 729 O ASN A 99 6.620 -10.545 7.340 1.00 12.57 +ATOM 730 CB ASN A 99 5.983 -7.669 7.599 1.00 13.43 +ATOM 731 CG ASN A 99 5.272 -6.338 7.742 1.00 16.56 +ATOM 732 OD1 ASN A 99 4.306 -6.047 7.016 1.00 24.76 +ATOM 733 ND2 ASN A 99 5.738 -5.524 8.657 1.00 18.26 +ATOM 734 N PHE A 100 4.406 -10.733 6.994 1.00 12.26 +ATOM 735 CA PHE A 100 4.474 -12.015 6.307 1.00 11.80 +ATOM 736 C PHE A 100 4.560 -11.827 4.795 1.00 12.07 +ATOM 737 O PHE A 100 4.064 -10.844 4.251 1.00 12.27 +ATOM 738 CB PHE A 100 3.256 -12.852 6.681 1.00 11.91 +ATOM 739 CG PHE A 100 3.299 -13.327 8.103 1.00 11.22 +ATOM 740 CD1 PHE A 100 2.871 -12.517 9.145 1.00 13.06 +ATOM 741 CD2 PHE A 100 3.850 -14.566 8.406 1.00 12.24 +ATOM 742 CE1 PHE A 100 2.961 -12.953 10.463 1.00 12.77 +ATOM 743 CE2 PHE A 100 3.922 -15.011 9.718 1.00 11.95 +ATOM 744 CZ PHE A 100 3.487 -14.193 10.739 1.00 12.32 +ATOM 745 N GLU A 101 5.159 -12.807 4.132 1.00 11.51 +ATOM 746 CA GLU A 101 5.405 -12.707 2.682 1.00 12.33 +ATOM 747 C GLU A 101 4.159 -12.586 1.823 1.00 11.95 +ATOM 748 O GLU A 101 4.248 -12.127 0.683 1.00 13.79 +ATOM 749 CB GLU A 101 6.264 -13.860 2.177 1.00 12.51 +ATOM 750 CG GLU A 101 5.705 -15.239 2.365 1.00 12.21 +ATOM 751 CD GLU A 101 6.445 -16.218 1.507 1.00 13.12 +ATOM 752 OE1 GLU A 101 7.453 -16.783 1.998 1.00 13.63 +ATOM 753 OE2 GLU A 101 6.033 -16.370 0.321 1.00 12.40 +ATOM 754 N ASP A 102 3.018 -13.022 2.341 1.00 11.36 +ATOM 755 CA ASP A 102 1.747 -12.927 1.583 1.00 12.44 +ATOM 756 C ASP A 102 0.879 -11.726 1.979 1.00 13.23 +ATOM 757 O ASP A 102 -0.298 -11.676 1.625 1.00 13.60 +ATOM 758 CB ASP A 102 0.946 -14.233 1.669 1.00 12.26 +ATOM 759 CG ASP A 102 0.452 -14.545 3.063 1.00 12.52 +ATOM 760 OD1 ASP A 102 0.700 -13.761 4.012 1.00 12.68 +ATOM 761 OD2 ASP A 102 -0.187 -15.601 3.185 1.00 12.64 +ATOM 762 N GLY A 103 1.461 -10.763 2.703 1.00 12.07 +ATOM 763 CA GLY A 103 0.774 -9.515 3.044 1.00 12.63 +ATOM 764 C GLY A 103 0.139 -9.473 4.420 1.00 12.79 +ATOM 765 O GLY A 103 -0.238 -8.412 4.893 1.00 14.17 +ATOM 766 N GLY A 104 0.053 -10.612 5.096 1.00 13.13 +ATOM 767 CA GLY A 104 -0.450 -10.611 6.454 1.00 12.69 +ATOM 768 C GLY A 104 0.472 -9.791 7.338 1.00 11.17 +ATOM 769 O GLY A 104 1.692 -9.785 7.143 1.00 12.48 +ATOM 770 N ALA A 105 -0.123 -9.067 8.279 1.00 12.04 +ATOM 771 CA ALA A 105 0.600 -8.166 9.148 1.00 12.57 +ATOM 772 C ALA A 105 0.033 -8.272 10.545 1.00 11.82 +ATOM 773 O ALA A 105 -1.181 -8.328 10.724 1.00 12.25 +ATOM 774 CB ALA A 105 0.475 -6.741 8.655 1.00 15.03 +ATOM 775 N VAL A 106 0.915 -8.288 11.537 1.00 11.62 +ATOM 776 CA VAL A 106 0.489 -8.393 12.925 1.00 11.04 +ATOM 777 C VAL A 106 1.264 -7.382 13.738 1.00 11.05 +ATOM 778 O VAL A 106 2.479 -7.296 13.597 1.00 12.33 +ATOM 779 CB VAL A 106 0.747 -9.798 13.531 1.00 11.75 +ATOM 780 CG1 VAL A 106 0.108 -9.905 14.914 1.00 11.55 +ATOM 781 CG2 VAL A 106 0.212 -10.897 12.628 1.00 11.82 +ATOM 782 N THR A 107 0.563 -6.633 14.577 1.00 10.62 +ATOM 783 CA THR A 107 1.191 -5.776 15.570 1.00 11.54 +ATOM 784 C THR A 107 0.904 -6.377 16.933 1.00 10.66 +ATOM 785 O THR A 107 -0.217 -6.849 17.184 1.00 11.43 +ATOM 786 CB THR A 107 0.671 -4.328 15.483 1.00 13.86 +ATOM 787 OG1 THR A 107 1.107 -3.710 14.265 1.00 15.04 +ATOM 788 CG2 THR A 107 1.172 -3.530 16.664 1.00 15.90 +ATOM 789 N VAL A 108 1.907 -6.372 17.795 1.00 10.10 +ATOM 790 CA VAL A 108 1.776 -6.964 19.131 1.00 10.69 +ATOM 791 C VAL A 108 2.405 -6.015 20.135 1.00 11.31 +ATOM 792 O VAL A 108 3.490 -5.504 19.893 1.00 12.01 +ATOM 793 CB VAL A 108 2.509 -8.318 19.228 1.00 11.95 +ATOM 794 CG1 VAL A 108 2.193 -9.039 20.537 1.00 13.22 +ATOM 795 CG2 VAL A 108 2.195 -9.220 18.028 1.00 12.39 +ATOM 796 N THR A 109 1.754 -5.815 21.266 1.00 10.84 +ATOM 797 CA THR A 109 2.342 -5.091 22.382 1.00 11.83 +ATOM 798 C THR A 109 2.272 -5.944 23.623 1.00 11.18 +ATOM 799 O THR A 109 1.329 -6.739 23.811 1.00 12.80 +ATOM 800 CB THR A 109 1.632 -3.751 22.623 1.00 14.52 +ATOM 801 OG1 THR A 109 0.224 -3.962 22.722 1.00 16.33 +ATOM 802 CG2 THR A 109 1.922 -2.806 21.512 1.00 17.50 +ATOM 803 N GLN A 110 3.255 -5.782 24.490 1.00 10.62 +ATOM 804 CA GLN A 110 3.381 -6.636 25.653 1.00 10.47 +ATOM 805 C GLN A 110 3.936 -5.857 26.829 1.00 10.48 +ATOM 806 O GLN A 110 4.829 -5.023 26.663 1.00 11.36 +ATOM 807 CB GLN A 110 4.265 -7.836 25.322 1.00 10.00 +ATOM 808 CG GLN A 110 4.053 -9.044 26.211 1.00 10.81 +ATOM 809 CD GLN A 110 5.030 -9.207 27.362 1.00 10.89 +ATOM 810 OE1 GLN A 110 5.690 -8.259 27.799 1.00 11.66 +ATOM 811 NE2 GLN A 110 5.117 -10.435 27.881 1.00 10.82 +ATOM 812 N ASP A 111 3.391 -6.141 28.011 1.00 10.32 +ATOM 813 CA ASP A 111 3.967 -5.669 29.252 1.00 10.78 +ATOM 814 C ASP A 111 4.396 -6.852 30.112 1.00 10.30 +ATOM 815 O ASP A 111 3.622 -7.803 30.276 1.00 10.69 +ATOM 816 CB ASP A 111 2.971 -4.812 30.020 1.00 11.91 +ATOM 817 CG ASP A 111 3.594 -4.225 31.248 1.00 14.90 +ATOM 818 OD1 ASP A 111 4.627 -3.562 31.118 1.00 16.74 +ATOM 819 OD2 ASP A 111 3.119 -4.493 32.352 1.00 18.61 +ATOM 820 N THR A 112 5.605 -6.779 30.663 1.00 10.13 +ATOM 821 CA THR A 112 6.131 -7.775 31.578 1.00 10.29 +ATOM 822 C THR A 112 6.413 -7.113 32.920 1.00 10.98 +ATOM 823 O THR A 112 7.146 -6.134 33.001 1.00 12.06 +ATOM 824 CB THR A 112 7.424 -8.405 31.036 1.00 11.08 +ATOM 825 OG1 THR A 112 7.187 -8.904 29.714 1.00 11.28 +ATOM 826 CG2 THR A 112 7.912 -9.521 31.930 1.00 11.94 +ATOM 827 N SER A 113 5.796 -7.647 33.964 1.00 11.56 +ATOM 828 CA SER A 113 5.997 -7.166 35.336 1.00 12.02 +ATOM 829 C SER A 113 6.117 -8.381 36.241 1.00 12.88 +ATOM 830 O SER A 113 6.111 -9.507 35.781 1.00 12.11 +ATOM 831 CB SER A 113 4.828 -6.262 35.740 1.00 14.25 +ATOM 832 OG SER A 113 4.625 -5.200 34.838 1.00 18.24 +ATOM 833 N LEU A 114 6.262 -8.122 37.522 1.00 14.98 +ATOM 834 CA LEU A 114 6.486 -9.139 38.514 1.00 13.67 +ATOM 835 C LEU A 114 5.549 -8.830 39.668 1.00 14.11 +ATOM 836 O LEU A 114 5.479 -7.692 40.140 1.00 18.19 +ATOM 837 CB LEU A 114 7.950 -9.144 38.921 1.00 16.04 +ATOM 838 CG LEU A 114 8.466 -10.218 39.871 1.00 15.55 +ATOM 839 CD1 LEU A 114 8.587 -11.562 39.187 1.00 16.02 +ATOM 840 CD2 LEU A 114 9.808 -9.819 40.458 1.00 17.47 +ATOM 841 N GLU A 115 4.773 -9.817 40.073 1.00 13.94 +ATOM 842 CA GLU A 115 3.869 -9.651 41.208 1.00 14.43 +ATOM 843 C GLU A 115 3.939 -10.865 42.095 1.00 15.57 +ATOM 844 O GLU A 115 3.725 -11.977 41.626 1.00 14.75 +ATOM 845 CB GLU A 115 2.423 -9.492 40.756 1.00 16.48 +ATOM 846 CG GLU A 115 2.202 -8.418 39.731 1.00 19.04 +ATOM 847 CD GLU A 115 0.767 -7.942 39.659 1.00 20.08 +ATOM 848 OE1 GLU A 115 -0.196 -8.748 39.621 1.00 22.15 +ATOM 849 OE2 GLU A 115 0.600 -6.724 39.674 1.00 23.32 +ATOM 850 N ASP A 116 4.228 -10.661 43.377 1.00 16.16 +ATOM 851 CA ASP A 116 4.237 -11.759 44.345 1.00 17.19 +ATOM 852 C ASP A 116 5.171 -12.892 43.903 1.00 16.81 +ATOM 853 O ASP A 116 4.879 -14.070 44.148 1.00 19.23 +ATOM 854 CB ASP A 116 2.813 -12.315 44.544 1.00 18.61 +ATOM 855 CG ASP A 116 2.145 -11.804 45.801 1.00 20.78 +ATOM 856 OD1 ASP A 116 2.833 -11.705 46.829 1.00 24.27 +ATOM 857 OD2 ASP A 116 0.927 -11.534 45.785 1.00 25.03 +ATOM 858 N GLY A 117 6.275 -12.532 43.241 1.00 13.72 +ATOM 859 CA GLY A 117 7.265 -13.501 42.799 1.00 13.35 +ATOM 860 C GLY A 117 6.984 -14.208 41.479 1.00 12.74 +ATOM 861 O GLY A 117 7.816 -14.998 41.030 1.00 13.76 +ATOM 862 N THR A 118 5.856 -13.901 40.854 1.00 11.44 +ATOM 863 CA THR A 118 5.441 -14.485 39.580 1.00 11.62 +ATOM 864 C THR A 118 5.485 -13.443 38.478 1.00 11.58 +ATOM 865 O THR A 118 5.015 -12.322 38.650 1.00 12.22 +ATOM 866 CB THR A 118 4.022 -15.038 39.710 1.00 13.65 +ATOM 867 OG1 THR A 118 4.029 -16.080 40.703 1.00 17.67 +ATOM 868 CG2 THR A 118 3.523 -15.604 38.385 1.00 14.39 +ATOM 869 N LEU A 119 6.060 -13.821 37.341 1.00 10.86 +ATOM 870 CA LEU A 119 6.091 -12.938 36.182 1.00 9.92 +ATOM 871 C LEU A 119 4.694 -12.820 35.596 1.00 10.23 +ATOM 872 O LEU A 119 3.981 -13.817 35.483 1.00 10.81 +ATOM 873 CB LEU A 119 7.068 -13.475 35.147 1.00 10.77 +ATOM 874 CG LEU A 119 8.536 -13.439 35.557 1.00 12.04 +ATOM 875 CD1 LEU A 119 9.368 -14.439 34.742 1.00 12.32 +ATOM 876 CD2 LEU A 119 9.066 -12.026 35.382 1.00 13.67 +ATOM 877 N ILE A 120 4.311 -11.603 35.218 1.00 9.67 +ATOM 878 CA ILE A 120 2.988 -11.291 34.714 1.00 10.23 +ATOM 879 C ILE A 120 3.146 -10.704 33.324 1.00 9.74 +ATOM 880 O ILE A 120 3.829 -9.690 33.157 1.00 10.70 +ATOM 881 CB ILE A 120 2.243 -10.282 35.611 1.00 11.79 +ATOM 882 CG1 ILE A 120 2.188 -10.793 37.068 1.00 13.09 +ATOM 883 CG2 ILE A 120 0.865 -9.984 35.038 1.00 12.87 +ATOM 884 CD1 ILE A 120 1.489 -12.112 37.292 1.00 14.64 +ATOM 885 N TYR A 121 2.553 -11.373 32.325 1.00 9.65 +ATOM 886 CA TYR A 121 2.612 -10.964 30.924 1.00 9.02 +ATOM 887 C TYR A 121 1.218 -10.547 30.443 1.00 9.85 +ATOM 888 O TYR A 121 0.261 -11.303 30.603 1.00 10.77 +ATOM 889 CB TYR A 121 3.087 -12.113 30.029 1.00 8.79 +ATOM 890 CG TYR A 121 4.432 -12.735 30.349 1.00 9.54 +ATOM 891 CD1 TYR A 121 5.400 -12.085 31.137 1.00 9.95 +ATOM 892 CD2 TYR A 121 4.769 -13.980 29.806 1.00 10.22 +ATOM 893 CE1 TYR A 121 6.629 -12.691 31.406 1.00 10.52 +ATOM 894 CE2 TYR A 121 5.992 -14.570 30.055 1.00 9.74 +ATOM 895 CZ TYR A 121 6.911 -13.935 30.863 1.00 10.05 +ATOM 896 OH TYR A 121 8.108 -14.524 31.107 1.00 11.00 +ATOM 897 N LYS A 122 1.115 -9.360 29.846 1.00 10.41 +ATOM 898 CA LYS A 122 -0.127 -8.856 29.289 1.00 11.16 +ATOM 899 C LYS A 122 0.152 -8.560 27.830 1.00 10.67 +ATOM 900 O LYS A 122 1.041 -7.769 27.532 1.00 11.23 +ATOM 901 CB LYS A 122 -0.585 -7.590 30.035 1.00 13.27 +ATOM 902 CG LYS A 122 -1.844 -6.994 29.439 1.00 17.99 +ATOM 903 CD LYS A 122 -3.081 -7.872 29.620 1.00 24.58 +ATOM 904 CE LYS A 122 -4.273 -7.005 30.019 1.00 31.66 +ATOM 905 NZ LYS A 122 -5.497 -7.785 30.351 1.00 37.40 +ATOM 906 N VAL A 123 -0.582 -9.219 26.925 1.00 10.60 +ATOM 907 CA VAL A 123 -0.329 -9.126 25.495 1.00 10.86 +ATOM 908 C VAL A 123 -1.577 -8.648 24.764 1.00 10.06 +ATOM 909 O VAL A 123 -2.699 -9.092 25.070 1.00 10.70 +ATOM 910 CB VAL A 123 0.073 -10.498 24.899 1.00 12.32 +ATOM 911 CG1 VAL A 123 0.668 -10.308 23.524 1.00 13.21 +ATOM 912 CG2 VAL A 123 1.035 -11.265 25.800 1.00 13.83 +ATOM 913 N LYS A 124 -1.383 -7.744 23.809 1.00 10.41 +ATOM 914 CA LYS A 124 -2.435 -7.326 22.875 1.00 11.07 +ATOM 915 C LYS A 124 -1.943 -7.567 21.457 1.00 10.86 +ATOM 916 O LYS A 124 -0.818 -7.213 21.130 1.00 13.39 +ATOM 917 CB LYS A 124 -2.776 -5.850 23.078 1.00 13.91 +ATOM 918 CG LYS A 124 -3.203 -5.538 24.492 1.00 20.44 +ATOM 919 CD LYS A 124 -3.627 -4.083 24.657 1.00 28.64 +ATOM 920 CE LYS A 124 -2.442 -3.146 24.453 1.00 38.53 +ATOM 921 NZ LYS A 124 -2.367 -2.691 23.037 1.00 49.04 +ATOM 922 N LEU A 125 -2.771 -8.171 20.615 1.00 10.62 +ATOM 923 CA LEU A 125 -2.346 -8.583 19.280 1.00 11.32 +ATOM 924 C LEU A 125 -3.401 -8.199 18.267 1.00 11.38 +ATOM 925 O LEU A 125 -4.585 -8.421 18.508 1.00 12.93 +ATOM 926 CB LEU A 125 -2.099 -10.087 19.258 1.00 11.77 +ATOM 927 CG LEU A 125 -1.725 -10.708 17.905 1.00 12.42 +ATOM 928 CD1 LEU A 125 -0.729 -11.855 18.060 1.00 12.18 +ATOM 929 CD2 LEU A 125 -2.955 -11.172 17.141 1.00 12.63 +ATOM 930 N ARG A 126 -2.991 -7.606 17.147 1.00 11.14 +ATOM 931 CA ARG A 126 -3.913 -7.343 16.033 1.00 12.15 +ATOM 932 C ARG A 126 -3.274 -7.768 14.728 1.00 11.70 +ATOM 933 O ARG A 126 -2.244 -7.227 14.333 1.00 12.13 +ATOM 934 CB ARG A 126 -4.296 -5.864 15.952 1.00 14.32 +ATOM 935 CG ARG A 126 -4.998 -5.342 17.205 1.00 17.76 +ATOM 936 CD ARG A 126 -6.499 -5.547 17.117 1.00 22.64 +ATOM 937 NE ARG A 126 -7.115 -4.607 16.190 1.00 27.42 +ATOM 938 CZ ARG A 126 -8.398 -4.620 15.857 1.00 30.65 +ATOM 939 NH1 ARG A 126 -8.864 -3.724 15.000 1.00 31.85 +ATOM 940 NH2 ARG A 126 -9.212 -5.528 16.377 1.00 33.22 +ATOM 941 N GLY A 127 -3.896 -8.751 14.070 1.00 11.64 +ATOM 942 CA GLY A 127 -3.457 -9.237 12.763 1.00 11.57 +ATOM 943 C GLY A 127 -4.493 -8.921 11.706 1.00 12.09 +ATOM 944 O GLY A 127 -5.702 -9.034 11.952 1.00 11.60 +ATOM 945 N THR A 128 -4.017 -8.504 10.538 1.00 11.42 +ATOM 946 CA THR A 128 -4.882 -8.099 9.424 1.00 12.56 +ATOM 947 C THR A 128 -4.291 -8.518 8.097 1.00 12.34 +ATOM 948 O THR A 128 -3.095 -8.827 8.020 1.00 12.40 +ATOM 949 CB THR A 128 -5.047 -6.568 9.393 1.00 13.52 +ATOM 950 OG1 THR A 128 -5.954 -6.200 8.348 1.00 13.31 +ATOM 951 CG2 THR A 128 -3.698 -5.905 9.151 1.00 13.74 +ATOM 952 N ASN A 129 -5.133 -8.511 7.056 1.00 12.92 +ATOM 953 CA ASN A 129 -4.689 -8.685 5.671 1.00 14.11 +ATOM 954 C ASN A 129 -4.163 -10.106 5.389 1.00 13.09 +ATOM 955 O ASN A 129 -3.420 -10.314 4.446 1.00 14.74 +ATOM 956 CB ASN A 129 -3.623 -7.620 5.330 1.00 16.67 +ATOM 957 CG ASN A 129 -3.414 -7.430 3.840 1.00 19.90 +ATOM 958 OD1 ASN A 129 -4.377 -7.310 3.076 1.00 22.56 +ATOM 959 ND2 ASN A 129 -2.165 -7.428 3.417 1.00 21.69 +ATOM 960 N PHE A 130 -4.559 -11.094 6.194 1.00 11.38 +ATOM 961 CA PHE A 130 -4.146 -12.473 5.893 1.00 11.90 +ATOM 962 C PHE A 130 -5.032 -13.014 4.783 1.00 12.17 +ATOM 963 O PHE A 130 -6.248 -12.929 4.887 1.00 12.96 +ATOM 964 CB PHE A 130 -4.207 -13.361 7.126 1.00 11.86 +ATOM 965 CG PHE A 130 -3.062 -13.112 8.046 1.00 11.47 +ATOM 966 CD1 PHE A 130 -1.865 -13.769 7.844 1.00 12.17 +ATOM 967 CD2 PHE A 130 -3.149 -12.160 9.054 1.00 12.18 +ATOM 968 CE1 PHE A 130 -0.772 -13.518 8.658 1.00 11.90 +ATOM 969 CE2 PHE A 130 -2.043 -11.885 9.863 1.00 12.65 +ATOM 970 CZ PHE A 130 -0.865 -12.568 9.668 1.00 11.80 +ATOM 971 N PRO A 131 -4.425 -13.515 3.703 1.00 11.61 +ATOM 972 CA PRO A 131 -5.242 -14.046 2.613 1.00 12.39 +ATOM 973 C PRO A 131 -6.190 -15.142 3.107 1.00 12.02 +ATOM 974 O PRO A 131 -5.772 -16.018 3.872 1.00 12.46 +ATOM 975 CB PRO A 131 -4.207 -14.586 1.626 1.00 12.52 +ATOM 976 CG PRO A 131 -3.064 -15.024 2.495 1.00 12.55 +ATOM 977 CD PRO A 131 -3.041 -14.042 3.640 1.00 12.15 +ATOM 978 N PRO A 132 -7.464 -15.104 2.687 1.00 13.17 +ATOM 979 CA PRO A 132 -8.422 -16.062 3.237 1.00 14.04 +ATOM 980 C PRO A 132 -8.075 -17.540 2.983 1.00 12.84 +ATOM 981 O PRO A 132 -8.444 -18.393 3.791 1.00 14.47 +ATOM 982 CB PRO A 132 -9.733 -15.659 2.555 1.00 15.31 +ATOM 983 CG PRO A 132 -9.312 -14.937 1.313 1.00 15.11 +ATOM 984 CD PRO A 132 -8.006 -14.306 1.704 1.00 13.49 +ATOM 985 N ASP A 133 -7.381 -17.826 1.881 1.00 11.95 +ATOM 986 CA ASP A 133 -6.933 -19.177 1.541 1.00 11.72 +ATOM 987 C ASP A 133 -5.476 -19.429 1.855 1.00 11.59 +ATOM 988 O ASP A 133 -4.932 -20.490 1.495 1.00 13.02 +ATOM 989 CB ASP A 133 -7.198 -19.449 0.048 1.00 11.90 +ATOM 990 CG ASP A 133 -8.639 -19.236 -0.312 1.00 12.59 +ATOM 991 OD1 ASP A 133 -9.446 -20.143 -0.033 1.00 15.20 +ATOM 992 OD2 ASP A 133 -8.991 -18.160 -0.848 1.00 14.65 +ATOM 993 N GLY A 134 -4.840 -18.481 2.546 1.00 11.18 +ATOM 994 CA GLY A 134 -3.441 -18.600 2.866 1.00 10.87 +ATOM 995 C GLY A 134 -3.159 -19.593 3.985 1.00 10.37 +ATOM 996 O GLY A 134 -4.072 -20.106 4.634 1.00 11.11 +ATOM 997 N PRO A 135 -1.872 -19.874 4.229 1.00 10.82 +ATOM 998 CA PRO A 135 -1.528 -20.919 5.184 1.00 11.45 +ATOM 999 C PRO A 135 -1.930 -20.600 6.633 1.00 11.42 +ATOM 1000 O PRO A 135 -2.120 -21.516 7.419 1.00 12.66 +ATOM 1001 CB PRO A 135 -0.017 -21.041 5.039 1.00 11.82 +ATOM 1002 CG PRO A 135 0.431 -19.776 4.411 1.00 12.10 +ATOM 1003 CD PRO A 135 -0.688 -19.389 3.509 1.00 11.65 +ATOM 1004 N VAL A 136 -2.036 -19.323 6.983 1.00 11.11 +ATOM 1005 CA VAL A 136 -2.456 -18.939 8.347 1.00 11.39 +ATOM 1006 C VAL A 136 -3.951 -19.180 8.563 1.00 11.17 +ATOM 1007 O VAL A 136 -4.332 -19.872 9.522 1.00 12.66 +ATOM 1008 CB VAL A 136 -2.056 -17.478 8.663 1.00 12.14 +ATOM 1009 CG1 VAL A 136 -2.668 -16.984 9.976 1.00 12.93 +ATOM 1010 CG2 VAL A 136 -0.540 -17.369 8.709 1.00 12.38 +ATOM 1011 N MET A 137 -4.794 -18.634 7.686 1.00 11.67 +ATOM 1012 CA MET A 137 -6.240 -18.775 7.857 1.00 12.59 +ATOM 1013 C MET A 137 -6.725 -20.193 7.526 1.00 13.68 +ATOM 1014 O MET A 137 -7.797 -20.580 7.972 1.00 14.66 +ATOM 1015 CB MET A 137 -7.007 -17.738 7.038 1.00 12.72 +ATOM 1016 CG MET A 137 -6.725 -16.268 7.381 1.00 13.62 +ATOM 1017 SD MET A 137 -6.728 -15.833 9.140 1.00 15.07 +ATOM 1018 CE MET A 137 -8.466 -15.975 9.489 1.00 16.22 +ATOM 1019 N GLN A 138 -5.942 -20.962 6.774 1.00 13.20 +ATOM 1020 CA GLN A 138 -6.293 -22.358 6.489 1.00 12.60 +ATOM 1021 C GLN A 138 -5.526 -23.365 7.350 1.00 13.07 +ATOM 1022 O GLN A 138 -5.648 -24.574 7.148 1.00 13.83 +ATOM 1023 CB GLN A 138 -6.100 -22.647 4.995 1.00 13.01 +ATOM 1024 CG GLN A 138 -6.989 -21.816 4.100 1.00 14.43 +ATOM 1025 CD GLN A 138 -8.464 -22.139 4.276 1.00 16.05 +ATOM 1026 OE1 GLN A 138 -8.859 -23.304 4.342 1.00 18.75 +ATOM 1027 NE2 GLN A 138 -9.286 -21.107 4.373 1.00 19.23 +ATOM 1028 N LYS A 139 -4.743 -22.872 8.316 1.00 12.57 +ATOM 1029 CA LYS A 139 -4.081 -23.743 9.281 1.00 13.07 +ATOM 1030 C LYS A 139 -3.201 -24.794 8.606 1.00 13.00 +ATOM 1031 O LYS A 139 -3.253 -25.986 8.923 1.00 15.07 +ATOM 1032 CB LYS A 139 -5.102 -24.402 10.200 1.00 15.91 +ATOM 1033 CG LYS A 139 -5.874 -23.424 11.054 1.00 18.18 +ATOM 1034 CD LYS A 139 -6.885 -24.204 11.895 1.00 23.34 +ATOM 1035 CE LYS A 139 -8.161 -23.450 12.077 1.00 24.73 +ATOM 1036 NZ LYS A 139 -9.061 -24.209 12.991 1.00 27.83 +ATOM 1037 N LYS A 140 -2.366 -24.321 7.689 1.00 12.58 +ATOM 1038 CA LYS A 140 -1.432 -25.180 6.966 1.00 13.08 +ATOM 1039 C LYS A 140 0.005 -25.088 7.446 1.00 13.28 +ATOM 1040 O LYS A 140 0.896 -25.655 6.825 1.00 15.58 +ATOM 1041 CB LYS A 140 -1.479 -24.847 5.471 1.00 14.39 +ATOM 1042 CG LYS A 140 -1.194 -26.055 4.598 1.00 16.30 +ATOM 1043 CD LYS A 140 -1.332 -25.674 3.128 1.00 18.87 +ATOM 1044 CE LYS A 140 -0.609 -26.660 2.237 1.00 20.43 +ATOM 1045 NZ LYS A 140 -0.563 -26.119 0.844 1.00 22.07 +ATOM 1046 N THR A 141 0.233 -24.407 8.562 1.00 12.79 +ATOM 1047 CA THR A 141 1.580 -24.262 9.086 1.00 13.21 +ATOM 1048 C THR A 141 1.863 -25.367 10.095 1.00 13.86 +ATOM 1049 O THR A 141 0.930 -25.938 10.662 1.00 16.06 +ATOM 1050 CB THR A 141 1.836 -22.878 9.679 1.00 15.01 +ATOM 1051 OG1 THR A 141 1.089 -22.711 10.877 1.00 16.52 +ATOM 1052 CG2 THR A 141 1.443 -21.795 8.681 1.00 17.14 +ATOM 1053 N MET A 142 3.152 -25.668 10.271 1.00 12.90 +ATOM 1054 CA MET A 142 3.617 -26.780 11.126 1.00 14.40 +ATOM 1055 C MET A 142 4.838 -26.382 11.957 1.00 12.50 +ATOM 1056 O MET A 142 5.794 -27.129 12.099 1.00 15.24 +ATOM 1057 CB MET A 142 3.953 -28.013 10.286 1.00 19.11 +ATOM 1058 CG MET A 142 2.854 -28.455 9.355 1.00 23.65 +ATOM 1059 SD MET A 142 3.220 -30.128 8.796 1.00 30.35 +ATOM 1060 CE MET A 142 4.797 -29.916 7.980 1.00 30.02 +ATOM 1061 N GLY A 143 4.771 -25.186 12.514 1.00 11.39 +ATOM 1062 CA GLY A 143 5.761 -24.691 13.438 1.00 11.27 +ATOM 1063 C GLY A 143 6.890 -23.906 12.814 1.00 10.90 +ATOM 1064 O GLY A 143 7.135 -23.935 11.600 1.00 11.46 +ATOM 1065 N TRP A 144 7.582 -23.190 13.682 1.00 10.97 +ATOM 1066 CA TRP A 144 8.675 -22.320 13.291 1.00 10.72 +ATOM 1067 C TRP A 144 9.993 -23.046 13.174 1.00 10.78 +ATOM 1068 O TRP A 144 10.351 -23.866 14.028 1.00 12.32 +ATOM 1069 CB TRP A 144 8.843 -21.212 14.333 1.00 10.89 +ATOM 1070 CG TRP A 144 7.691 -20.294 14.421 1.00 10.69 +ATOM 1071 CD1 TRP A 144 6.727 -20.305 15.370 1.00 10.87 +ATOM 1072 CD2 TRP A 144 7.377 -19.206 13.538 1.00 10.07 +ATOM 1073 NE1 TRP A 144 5.819 -19.309 15.135 1.00 10.73 +ATOM 1074 CE2 TRP A 144 6.198 -18.601 14.028 1.00 10.58 +ATOM 1075 CE3 TRP A 144 7.977 -18.688 12.381 1.00 11.40 +ATOM 1076 CZ2 TRP A 144 5.597 -17.494 13.399 1.00 10.93 +ATOM 1077 CZ3 TRP A 144 7.385 -17.592 11.750 1.00 10.98 +ATOM 1078 CH2 TRP A 144 6.201 -17.011 12.261 1.00 11.24 +ATOM 1079 N GLU A 145 10.743 -22.708 12.128 1.00 10.70 +ATOM 1080 CA GLU A 145 12.138 -23.101 12.057 1.00 11.06 +ATOM 1081 C GLU A 145 12.904 -22.431 13.195 1.00 10.52 +ATOM 1082 O GLU A 145 12.520 -21.360 13.683 1.00 11.45 +ATOM 1083 CB GLU A 145 12.749 -22.677 10.716 1.00 12.53 +ATOM 1084 CG GLU A 145 13.040 -23.842 9.787 1.00 13.50 +ATOM 1085 CD GLU A 145 14.279 -24.630 10.144 1.00 17.21 +ATOM 1086 OE1 GLU A 145 14.363 -25.072 11.313 1.00 20.08 +ATOM 1087 OE2 GLU A 145 15.157 -24.856 9.280 1.00 19.16 +ATOM 1088 N ALA A 146 14.001 -23.056 13.610 1.00 10.38 +ATOM 1089 CA ALA A 146 14.931 -22.421 14.529 1.00 10.63 +ATOM 1090 C ALA A 146 15.374 -21.089 13.936 1.00 11.14 +ATOM 1091 O ALA A 146 15.531 -20.965 12.727 1.00 12.57 +ATOM 1092 CB ALA A 146 16.135 -23.330 14.797 1.00 12.77 +ATOM 1093 N SER A 147 15.558 -20.086 14.787 1.00 11.10 +ATOM 1094 CA SER A 147 15.824 -18.727 14.331 1.00 11.62 +ATOM 1095 C SER A 147 16.958 -18.060 15.091 1.00 10.99 +ATOM 1096 O SER A 147 17.377 -18.531 16.151 1.00 10.91 +ATOM 1097 CB SER A 147 14.570 -17.878 14.514 1.00 12.59 +ATOM 1098 OG SER A 147 13.471 -18.445 13.829 1.00 14.12 +ATOM 1099 N THR A 148 17.412 -16.939 14.536 1.00 11.48 +ATOM 1100 CA THR A 148 18.406 -16.097 15.187 1.00 11.67 +ATOM 1101 C THR A 148 17.901 -14.662 15.185 1.00 11.58 +ATOM 1102 O THR A 148 17.733 -14.051 14.128 1.00 12.54 +ATOM 1103 CB THR A 148 19.776 -16.173 14.488 1.00 13.79 +ATOM 1104 OG1 THR A 148 20.221 -17.526 14.467 1.00 14.86 +ATOM 1105 CG2 THR A 148 20.788 -15.328 15.230 1.00 14.80 +ATOM 1106 N GLU A 149 17.650 -14.130 16.379 1.00 9.68 +ATOM 1107 CA GLU A 149 17.259 -12.726 16.511 1.00 9.91 +ATOM 1108 C GLU A 149 18.517 -11.887 16.689 1.00 10.68 +ATOM 1109 O GLU A 149 19.332 -12.145 17.574 1.00 11.58 +ATOM 1110 CB GLU A 149 16.306 -12.524 17.690 1.00 10.41 +ATOM 1111 CG GLU A 149 15.769 -11.100 17.811 1.00 10.89 +ATOM 1112 CD GLU A 149 14.625 -10.961 18.786 1.00 11.63 +ATOM 1113 OE1 GLU A 149 14.556 -11.752 19.766 1.00 12.73 +ATOM 1114 OE2 GLU A 149 13.804 -10.039 18.568 1.00 11.95 +ATOM 1115 N ARG A 150 18.643 -10.871 15.843 1.00 10.55 +ATOM 1116 CA ARG A 150 19.779 -9.964 15.889 1.00 11.97 +ATOM 1117 C ARG A 150 19.330 -8.748 16.697 1.00 12.03 +ATOM 1118 O ARG A 150 18.495 -7.959 16.241 1.00 13.61 +ATOM 1119 CB ARG A 150 20.217 -9.665 14.458 1.00 14.36 +ATOM 1120 CG ARG A 150 21.040 -8.384 14.427 1.00 19.62 +ATOM 1121 CD ARG A 150 22.412 -8.450 15.051 1.00 24.81 +ATOM 1122 NE ARG A 150 23.130 -9.536 14.388 1.00 32.45 +ATOM 1123 CZ ARG A 150 23.873 -9.415 13.288 1.00 35.66 +ATOM 1124 NH1 ARG A 150 23.977 -8.252 12.652 1.00 39.98 +ATOM 1125 NH2 ARG A 150 24.497 -10.486 12.802 1.00 39.81 +ATOM 1126 N LEU A 151 19.843 -8.654 17.924 1.00 11.85 +ATOM 1127 CA LEU A 151 19.495 -7.598 18.872 1.00 11.90 +ATOM 1128 C LEU A 151 20.537 -6.505 18.829 1.00 12.90 +ATOM 1129 O LEU A 151 21.742 -6.800 18.740 1.00 14.39 +ATOM 1130 CB LEU A 151 19.392 -8.150 20.289 1.00 11.83 +ATOM 1131 CG LEU A 151 18.270 -9.168 20.578 1.00 13.10 +ATOM 1132 CD1 LEU A 151 18.483 -9.869 21.908 1.00 15.27 +ATOM 1133 CD2 LEU A 151 16.914 -8.491 20.561 1.00 13.18 +ATOM 1134 N TYR A 152 20.098 -5.257 18.905 1.00 13.60 +ATOM 1135 CA TYR A 152 21.047 -4.149 18.984 1.00 13.72 +ATOM 1136 C TYR A 152 20.516 -3.015 19.848 1.00 13.62 +ATOM 1137 O TYR A 152 19.319 -2.754 19.857 1.00 12.94 +ATOM 1138 CB TYR A 152 21.438 -3.638 17.592 1.00 15.96 +ATOM 1139 CG TYR A 152 20.288 -3.472 16.624 1.00 16.76 +ATOM 1140 CD1 TYR A 152 19.570 -2.262 16.537 1.00 19.27 +ATOM 1141 CD2 TYR A 152 19.905 -4.507 15.809 1.00 21.39 +ATOM 1142 CE1 TYR A 152 18.513 -2.111 15.642 1.00 21.85 +ATOM 1143 CE2 TYR A 152 18.844 -4.370 14.915 1.00 22.84 +ATOM 1144 CZ TYR A 152 18.155 -3.177 14.835 1.00 22.70 +ATOM 1145 OH TYR A 152 17.110 -3.078 13.934 1.00 28.89 +ATOM 1146 N PRO A 153 21.412 -2.346 20.590 1.00 14.73 +ATOM 1147 CA PRO A 153 21.014 -1.236 21.432 1.00 15.05 +ATOM 1148 C PRO A 153 20.823 0.034 20.636 1.00 17.02 +ATOM 1149 O PRO A 153 21.546 0.292 19.670 1.00 18.39 +ATOM 1150 CB PRO A 153 22.199 -1.081 22.384 1.00 16.49 +ATOM 1151 CG PRO A 153 23.354 -1.542 21.596 1.00 17.08 +ATOM 1152 CD PRO A 153 22.842 -2.677 20.764 1.00 14.91 +ATOM 1153 N GLU A 154 19.854 0.825 21.068 1.00 19.88 +ATOM 1154 CA GLU A 154 19.656 2.157 20.537 1.00 23.37 +ATOM 1155 C GLU A 154 18.967 2.994 21.597 1.00 28.09 +ATOM 1156 O GLU A 154 17.814 2.711 21.950 1.00 28.57 +ATOM 1157 CB GLU A 154 18.798 2.078 19.294 1.00 27.26 +ATOM 1158 CG GLU A 154 19.586 1.857 18.020 1.00 31.92 +ATOM 1159 CD GLU A 154 18.737 2.137 16.811 1.00 35.75 +ATOM 1160 OE1 GLU A 154 17.953 3.105 16.856 1.00 46.42 +ATOM 1161 OE2 GLU A 154 18.830 1.368 15.840 1.00 37.56 +ATOM 1162 N ASP A 155 19.671 3.996 22.124 1.00 30.54 +ATOM 1163 CA ASP A 155 19.049 5.002 22.996 1.00 36.22 +ATOM 1164 C ASP A 155 18.288 4.370 24.164 1.00 31.48 +ATOM 1165 O ASP A 155 17.141 4.729 24.441 1.00 42.99 +ATOM 1166 CB ASP A 155 18.113 5.916 22.167 1.00 46.82 +ATOM 1167 CG ASP A 155 18.822 7.139 21.584 1.00 56.61 +ATOM 1168 OD1 ASP A 155 19.705 7.690 22.282 1.00 66.06 +ATOM 1169 OD2 ASP A 155 18.513 7.548 20.447 1.00 50.75 +ATOM 1170 N GLY A 156 18.918 3.417 24.834 1.00 25.84 +ATOM 1171 CA GLY A 156 18.305 2.793 26.031 1.00 22.92 +ATOM 1172 C GLY A 156 17.362 1.634 25.797 1.00 23.13 +ATOM 1173 O GLY A 156 16.960 0.951 26.769 1.00 23.19 +ATOM 1174 N VAL A 157 17.008 1.398 24.528 1.00 19.78 +ATOM 1175 CA VAL A 157 16.144 0.293 24.169 1.00 17.84 +ATOM 1176 C VAL A 157 16.942 -0.723 23.381 1.00 15.46 +ATOM 1177 O VAL A 157 18.015 -0.445 22.855 1.00 15.09 +ATOM 1178 CB VAL A 157 14.865 0.724 23.402 1.00 18.59 +ATOM 1179 CG1 VAL A 157 14.170 1.844 24.141 1.00 20.67 +ATOM 1180 CG2 VAL A 157 15.131 1.137 21.968 1.00 19.54 +ATOM 1181 N LEU A 158 16.402 -1.924 23.319 1.00 14.03 +ATOM 1182 CA LEU A 158 17.000 -2.983 22.557 1.00 13.50 +ATOM 1183 C LEU A 158 16.045 -3.256 21.418 1.00 12.22 +ATOM 1184 O LEU A 158 14.833 -3.404 21.631 1.00 15.04 +ATOM 1185 CB LEU A 158 17.177 -4.205 23.474 1.00 16.56 +ATOM 1186 CG LEU A 158 18.277 -5.185 23.230 1.00 18.47 +ATOM 1187 CD1 LEU A 158 19.637 -4.497 23.225 1.00 18.50 +ATOM 1188 CD2 LEU A 158 18.213 -6.270 24.286 1.00 16.85 +ATOM 1189 N LYS A 159 16.571 -3.289 20.212 1.00 10.99 +ATOM 1190 CA LYS A 159 15.783 -3.592 19.021 1.00 12.44 +ATOM 1191 C LYS A 159 16.209 -4.933 18.455 1.00 13.11 +ATOM 1192 O LYS A 159 17.389 -5.275 18.477 1.00 16.41 +ATOM 1193 CB LYS A 159 15.919 -2.486 17.988 1.00 14.35 +ATOM 1194 CG LYS A 159 15.523 -1.147 18.571 1.00 17.55 +ATOM 1195 CD LYS A 159 14.249 -0.597 17.971 1.00 21.83 +ATOM 1196 CE LYS A 159 13.956 0.749 18.602 1.00 26.09 +ATOM 1197 NZ LYS A 159 12.771 1.372 17.966 1.00 33.13 +ATOM 1198 N GLY A 160 15.247 -5.687 17.943 1.00 12.01 +ATOM 1199 CA GLY A 160 15.523 -6.989 17.368 1.00 10.82 +ATOM 1200 C GLY A 160 14.937 -7.182 15.996 1.00 10.77 +ATOM 1201 O GLY A 160 13.819 -6.759 15.738 1.00 12.14 +ATOM 1202 N ASP A 161 15.699 -7.846 15.130 1.00 10.87 +ATOM 1203 CA ASP A 161 15.258 -8.241 13.804 1.00 11.56 +ATOM 1204 C ASP A 161 15.402 -9.747 13.680 1.00 11.26 +ATOM 1205 O ASP A 161 16.446 -10.322 14.032 1.00 12.03 +ATOM 1206 CB ASP A 161 16.080 -7.555 12.707 1.00 13.44 +ATOM 1207 CG ASP A 161 15.845 -6.062 12.663 1.00 18.33 +ATOM 1208 OD1 ASP A 161 14.697 -5.619 12.433 1.00 25.30 +ATOM 1209 OD2 ASP A 161 16.803 -5.319 12.852 1.00 25.28 +ATOM 1210 N ILE A 162 14.361 -10.380 13.148 1.00 10.73 +ATOM 1211 CA ILE A 162 14.411 -11.807 12.871 1.00 10.60 +ATOM 1212 C ILE A 162 13.836 -12.091 11.494 1.00 11.45 +ATOM 1213 O ILE A 162 12.779 -11.558 11.135 1.00 11.90 +ATOM 1214 CB ILE A 162 13.590 -12.659 13.870 1.00 10.94 +ATOM 1215 CG1 ILE A 162 13.549 -12.048 15.269 1.00 11.23 +ATOM 1216 CG2 ILE A 162 14.151 -14.076 13.918 1.00 11.44 +ATOM 1217 CD1 ILE A 162 12.739 -12.876 16.248 1.00 11.42 +ATOM 1218 N LYS A 163 14.553 -12.930 10.751 1.00 12.14 +ATOM 1219 CA LYS A 163 14.029 -13.572 9.561 1.00 13.26 +ATOM 1220 C LYS A 163 13.437 -14.901 10.035 1.00 12.91 +ATOM 1221 O LYS A 163 14.162 -15.793 10.434 1.00 15.53 +ATOM 1222 CB LYS A 163 15.148 -13.810 8.536 1.00 15.78 +ATOM 1223 CG LYS A 163 14.710 -14.543 7.275 1.00 19.17 +ATOM 1224 CD LYS A 163 13.513 -13.885 6.611 1.00 25.18 +ATOM 1225 CE LYS A 163 13.319 -14.356 5.175 1.00 30.25 +ATOM 1226 NZ LYS A 163 14.332 -13.798 4.234 1.00 30.95 +ATOM 1227 N MET A 164 12.106 -14.997 10.031 1.00 11.80 +ATOM 1228 CA MET A 164 11.406 -16.165 10.562 1.00 12.47 +ATOM 1229 C MET A 164 10.838 -16.983 9.416 1.00 12.36 +ATOM 1230 O MET A 164 10.523 -16.444 8.351 1.00 12.64 +ATOM 1231 CB MET A 164 10.313 -15.715 11.525 1.00 13.14 +ATOM 1232 CG MET A 164 10.839 -15.103 12.818 1.00 13.72 +ATOM 1233 SD MET A 164 11.315 -16.363 14.008 1.00 13.07 +ATOM 1234 CE MET A 164 9.744 -16.676 14.769 1.00 13.39 +ATOM 1235 N ALA A 165 10.713 -18.290 9.636 1.00 11.77 +ATOM 1236 CA ALA A 165 10.109 -19.175 8.634 1.00 12.06 +ATOM 1237 C ALA A 165 9.206 -20.183 9.305 1.00 10.75 +ATOM 1238 O ALA A 165 9.635 -20.882 10.236 1.00 11.75 +ATOM 1239 CB ALA A 165 11.201 -19.894 7.861 1.00 14.09 +ATOM 1240 N LEU A 166 7.965 -20.245 8.837 1.00 11.03 +ATOM 1241 CA LEU A 166 7.042 -21.306 9.190 1.00 12.20 +ATOM 1242 C LEU A 166 7.113 -22.446 8.205 1.00 12.72 +ATOM 1243 O LEU A 166 7.156 -22.217 6.992 1.00 14.23 +ATOM 1244 CB LEU A 166 5.614 -20.782 9.234 1.00 13.50 +ATOM 1245 CG LEU A 166 5.251 -20.090 10.530 1.00 14.29 +ATOM 1246 CD1 LEU A 166 3.924 -19.367 10.387 1.00 13.98 +ATOM 1247 CD2 LEU A 166 5.208 -21.065 11.685 1.00 14.70 +ATOM 1248 N ARG A 167 7.121 -23.666 8.739 1.00 12.43 +ATOM 1249 CA ARG A 167 7.036 -24.860 7.905 1.00 13.25 +ATOM 1250 C ARG A 167 5.594 -25.021 7.429 1.00 13.64 +ATOM 1251 O ARG A 167 4.651 -24.719 8.173 1.00 14.72 +ATOM 1252 CB ARG A 167 7.488 -26.097 8.681 1.00 15.47 +ATOM 1253 CG ARG A 167 8.751 -25.876 9.503 1.00 19.54 +ATOM 1254 CD ARG A 167 9.313 -27.193 10.022 1.00 25.44 +ATOM 1255 NE ARG A 167 8.362 -27.796 10.941 1.00 29.67 +ATOM 1256 CZ ARG A 167 8.385 -29.070 11.316 1.00 30.69 +ATOM 1257 NH1 ARG A 167 9.290 -29.908 10.814 1.00 35.81 +ATOM 1258 NH2 ARG A 167 7.490 -29.505 12.182 1.00 27.92 +ATOM 1259 N LEU A 168 5.424 -25.489 6.194 1.00 14.00 +ATOM 1260 CA LEU A 168 4.099 -25.773 5.649 1.00 13.68 +ATOM 1261 C LEU A 168 3.844 -27.276 5.615 1.00 14.06 +ATOM 1262 O LEU A 168 4.777 -28.078 5.444 1.00 14.98 +ATOM 1263 CB LEU A 168 3.950 -25.191 4.232 1.00 13.65 +ATOM 1264 CG LEU A 168 4.045 -23.668 4.086 1.00 15.54 +ATOM 1265 CD1 LEU A 168 3.922 -23.287 2.616 1.00 17.42 +ATOM 1266 CD2 LEU A 168 2.998 -22.949 4.912 1.00 17.92 +ATOM 1267 N LYS A 169 2.579 -27.641 5.739 1.00 15.35 +ATOM 1268 CA LYS A 169 2.160 -29.045 5.658 1.00 17.07 +ATOM 1269 C LYS A 169 2.586 -29.701 4.340 1.00 17.05 +ATOM 1270 O LYS A 169 2.867 -30.909 4.307 1.00 18.05 +ATOM 1271 CB LYS A 169 0.642 -29.189 5.862 1.00 21.25 +ATOM 1272 CG LYS A 169 0.192 -29.014 7.307 1.00 25.63 +ATOM 1273 CD LYS A 169 -1.324 -29.050 7.438 1.00 29.80 +ATOM 1274 CE LYS A 169 -1.763 -28.814 8.879 1.00 34.89 +ATOM 1275 NZ LYS A 169 -3.242 -28.900 9.046 1.00 38.11 +ATOM 1276 N ASP A 170 2.655 -28.914 3.261 1.00 15.87 +ATOM 1277 CA ASP A 170 3.069 -29.474 1.964 1.00 15.91 +ATOM 1278 C ASP A 170 4.581 -29.587 1.779 1.00 15.93 +ATOM 1279 O ASP A 170 5.028 -29.984 0.699 1.00 18.27 +ATOM 1280 CB ASP A 170 2.410 -28.728 0.783 1.00 16.04 +ATOM 1281 CG ASP A 170 2.851 -27.271 0.655 1.00 15.65 +ATOM 1282 OD1 ASP A 170 3.821 -26.843 1.302 1.00 15.58 +ATOM 1283 OD2 ASP A 170 2.224 -26.554 -0.153 1.00 16.80 +ATOM 1284 N GLY A 171 5.366 -29.229 2.810 1.00 16.56 +ATOM 1285 CA GLY A 171 6.830 -29.250 2.740 1.00 16.81 +ATOM 1286 C GLY A 171 7.490 -27.928 2.388 1.00 16.15 +ATOM 1287 O GLY A 171 8.711 -27.811 2.455 1.00 18.41 +ATOM 1288 N GLY A 172 6.693 -26.925 2.016 1.00 13.94 +ATOM 1289 CA GLY A 172 7.220 -25.604 1.708 1.00 14.34 +ATOM 1290 C GLY A 172 7.474 -24.785 2.961 1.00 13.84 +ATOM 1291 O GLY A 172 7.434 -25.292 4.093 1.00 13.59 +ATOM 1292 N ARG A 173 7.755 -23.510 2.737 1.00 14.44 +ATOM 1293 CA ARG A 173 8.066 -22.539 3.783 1.00 13.49 +ATOM 1294 C ARG A 173 7.239 -21.262 3.596 1.00 14.48 +ATOM 1295 O ARG A 173 6.814 -20.947 2.471 1.00 16.03 +ATOM 1296 CB ARG A 173 9.564 -22.218 3.754 1.00 14.28 +ATOM 1297 CG ARG A 173 10.324 -22.813 4.934 1.00 15.85 +ATOM 1298 CD ARG A 173 11.803 -22.461 4.960 1.00 17.83 +ATOM 1299 NE ARG A 173 12.506 -22.843 3.736 1.00 19.40 +ATOM 1300 CZ ARG A 173 13.677 -22.343 3.363 1.00 21.09 +ATOM 1301 NH1 ARG A 173 14.288 -21.433 4.115 1.00 23.67 +ATOM 1302 NH2 ARG A 173 14.236 -22.745 2.228 1.00 21.02 +ATOM 1303 N TYR A 174 7.048 -20.523 4.687 1.00 12.96 +ATOM 1304 CA TYR A 174 6.268 -19.311 4.691 1.00 12.08 +ATOM 1305 C TYR A 174 7.018 -18.310 5.562 1.00 11.87 +ATOM 1306 O TYR A 174 7.178 -18.518 6.784 1.00 12.07 +ATOM 1307 CB TYR A 174 4.892 -19.644 5.247 1.00 11.91 +ATOM 1308 CG TYR A 174 3.965 -18.475 5.470 1.00 11.90 +ATOM 1309 CD1 TYR A 174 3.611 -17.619 4.420 1.00 11.58 +ATOM 1310 CD2 TYR A 174 3.360 -18.268 6.712 1.00 11.84 +ATOM 1311 CE1 TYR A 174 2.719 -16.565 4.633 1.00 11.76 +ATOM 1312 CE2 TYR A 174 2.480 -17.224 6.926 1.00 11.18 +ATOM 1313 CZ TYR A 174 2.151 -16.382 5.897 1.00 10.66 +ATOM 1314 OH TYR A 174 1.267 -15.381 6.171 1.00 11.47 +ATOM 1315 N LEU A 175 7.518 -17.247 4.941 1.00 12.43 +ATOM 1316 CA LEU A 175 8.479 -16.356 5.585 1.00 12.55 +ATOM 1317 C LEU A 175 7.854 -15.108 6.182 1.00 11.74 +ATOM 1318 O LEU A 175 6.841 -14.588 5.682 1.00 12.24 +ATOM 1319 CB LEU A 175 9.564 -15.960 4.588 1.00 12.95 +ATOM 1320 CG LEU A 175 10.276 -17.126 3.877 1.00 16.66 +ATOM 1321 CD1 LEU A 175 11.467 -16.630 3.068 1.00 18.66 +ATOM 1322 CD2 LEU A 175 10.691 -18.221 4.846 1.00 17.70 +ATOM 1323 N ALA A 176 8.482 -14.626 7.255 1.00 11.15 +ATOM 1324 CA ALA A 176 8.115 -13.364 7.867 1.00 11.92 +ATOM 1325 C ALA A 176 9.335 -12.606 8.362 1.00 12.24 +ATOM 1326 O ALA A 176 10.343 -13.213 8.724 1.00 12.85 +ATOM 1327 CB ALA A 176 7.152 -13.600 9.029 1.00 13.18 +ATOM 1328 N ASP A 177 9.211 -11.283 8.391 1.00 12.12 +ATOM 1329 CA ASP A 177 10.175 -10.428 9.066 1.00 12.34 +ATOM 1330 C ASP A 177 9.550 -9.994 10.392 1.00 11.26 +ATOM 1331 O ASP A 177 8.426 -9.494 10.406 1.00 12.10 +ATOM 1332 CB ASP A 177 10.449 -9.159 8.245 1.00 15.43 +ATOM 1333 CG ASP A 177 11.088 -9.437 6.894 1.00 19.03 +ATOM 1334 OD1 ASP A 177 12.312 -9.658 6.799 1.00 23.04 +ATOM 1335 OD2 ASP A 177 10.329 -9.443 5.904 1.00 25.76 +ATOM 1336 N PHE A 178 10.290 -10.177 11.491 1.00 9.91 +ATOM 1337 CA PHE A 178 9.883 -9.695 12.815 1.00 10.00 +ATOM 1338 C PHE A 178 10.764 -8.502 13.155 1.00 10.44 +ATOM 1339 O PHE A 178 11.979 -8.588 12.982 1.00 11.76 +ATOM 1340 CB PHE A 178 10.115 -10.740 13.907 1.00 10.38 +ATOM 1341 CG PHE A 178 9.082 -11.849 13.996 1.00 10.78 +ATOM 1342 CD1 PHE A 178 8.426 -12.374 12.883 1.00 11.14 +ATOM 1343 CD2 PHE A 178 8.855 -12.438 15.227 1.00 12.63 +ATOM 1344 CE1 PHE A 178 7.537 -13.445 13.017 1.00 11.91 +ATOM 1345 CE2 PHE A 178 7.980 -13.495 15.363 1.00 12.61 +ATOM 1346 CZ PHE A 178 7.313 -13.995 14.263 1.00 12.25 +ATOM 1347 N LYS A 179 10.146 -7.422 13.630 1.00 10.45 +ATOM 1348 CA LYS A 179 10.867 -6.251 14.144 1.00 10.97 +ATOM 1349 C LYS A 179 10.272 -5.970 15.508 1.00 10.23 +ATOM 1350 O LYS A 179 9.059 -5.812 15.623 1.00 10.91 +ATOM 1351 CB LYS A 179 10.708 -5.029 13.233 1.00 13.95 +ATOM 1352 CG LYS A 179 9.290 -4.809 12.736 1.00 13.95 +ATOM 1353 CD LYS A 179 9.202 -3.576 11.852 1.00 13.95 +ATOM 1354 CE LYS A 179 9.160 -2.303 12.682 1.00 13.95 +ATOM 1355 NZ LYS A 179 8.971 -1.093 11.834 1.00 13.95 +ATOM 1356 N THR A 180 11.114 -5.932 16.535 1.00 10.21 +ATOM 1357 CA THR A 180 10.646 -5.723 17.910 1.00 9.78 +ATOM 1358 C THR A 180 11.504 -4.672 18.608 1.00 9.87 +ATOM 1359 O THR A 180 12.704 -4.613 18.396 1.00 11.54 +ATOM 1360 CB THR A 180 10.688 -7.040 18.720 1.00 10.77 +ATOM 1361 OG1 THR A 180 10.275 -8.130 17.900 1.00 10.53 +ATOM 1362 CG2 THR A 180 9.828 -6.975 19.956 1.00 10.93 +ATOM 1363 N THR A 181 10.868 -3.842 19.434 1.00 10.32 +ATOM 1364 CA THR A 181 11.571 -2.935 20.345 1.00 10.67 +ATOM 1365 C THR A 181 11.253 -3.409 21.770 1.00 10.45 +ATOM 1366 O THR A 181 10.070 -3.604 22.096 1.00 11.68 +ATOM 1367 CB THR A 181 11.106 -1.498 20.135 1.00 12.12 +ATOM 1368 OG1 THR A 181 11.337 -1.113 18.775 1.00 13.71 +ATOM 1369 CG2 THR A 181 11.820 -0.542 21.071 1.00 13.55 +ATOM 1370 N TYR A 182 12.295 -3.621 22.580 1.00 9.92 +ATOM 1371 CA TYR A 182 12.187 -4.057 23.970 1.00 10.09 +ATOM 1372 C TYR A 182 12.654 -2.871 24.814 1.00 10.94 +ATOM 1373 O TYR A 182 13.728 -2.306 24.547 1.00 11.36 +ATOM 1374 CB TYR A 182 13.076 -5.287 24.250 1.00 9.92 +ATOM 1375 CG TYR A 182 12.874 -6.403 23.245 1.00 9.41 +ATOM 1376 CD1 TYR A 182 13.648 -6.496 22.090 1.00 9.99 +ATOM 1377 CD2 TYR A 182 11.910 -7.394 23.464 1.00 9.18 +ATOM 1378 CE1 TYR A 182 13.457 -7.503 21.163 1.00 10.36 +ATOM 1379 CE2 TYR A 182 11.713 -8.407 22.534 1.00 10.41 +ATOM 1380 CZ TYR A 182 12.485 -8.468 21.390 1.00 11.04 +ATOM 1381 OH TYR A 182 12.263 -9.470 20.458 1.00 12.11 +ATOM 1382 N LYS A 183 11.867 -2.519 25.827 1.00 11.29 +ATOM 1383 CA LYS A 183 12.101 -1.310 26.619 1.00 13.07 +ATOM 1384 C LYS A 183 12.047 -1.617 28.106 1.00 11.77 +ATOM 1385 O LYS A 183 10.980 -1.866 28.643 1.00 13.12 +ATOM 1386 CB LYS A 183 11.059 -0.233 26.317 1.00 15.80 +ATOM 1387 CG LYS A 183 10.868 0.162 24.870 1.00 18.54 +ATOM 1388 CD LYS A 183 9.873 1.328 24.836 1.00 23.72 +ATOM 1389 CE LYS A 183 9.341 1.610 23.457 1.00 26.65 +ATOM 1390 NZ LYS A 183 8.822 3.012 23.454 1.00 29.87 +ATOM 1391 N ALA A 184 13.195 -1.576 28.775 1.00 11.44 +ATOM 1392 CA ALA A 184 13.265 -1.737 30.203 1.00 12.25 +ATOM 1393 C ALA A 184 12.584 -0.549 30.902 1.00 12.68 +ATOM 1394 O ALA A 184 12.622 0.587 30.406 1.00 15.44 +ATOM 1395 CB ALA A 184 14.708 -1.856 30.653 1.00 13.61 +ATOM 1396 N LYS A 185 11.980 -0.831 32.050 1.00 12.99 +ATOM 1397 CA LYS A 185 11.267 0.182 32.832 1.00 13.54 +ATOM 1398 C LYS A 185 12.168 0.925 33.822 1.00 15.73 +ATOM 1399 O LYS A 185 11.688 1.823 34.526 1.00 19.44 +ATOM 1400 CB LYS A 185 10.131 -0.485 33.592 1.00 14.38 +ATOM 1401 CG LYS A 185 9.058 -1.028 32.699 1.00 15.99 +ATOM 1402 CD LYS A 185 8.156 -1.950 33.491 1.00 17.67 +ATOM 1403 CE LYS A 185 7.138 -2.624 32.616 1.00 16.98 +ATOM 1404 NZ LYS A 185 6.369 -3.645 33.367 1.00 15.77 +ATOM 1405 N LYS A 186 13.440 0.539 33.906 1.00 15.86 +ATOM 1406 CA LYS A 186 14.441 1.272 34.697 1.00 17.59 +ATOM 1407 C LYS A 186 15.776 1.170 33.983 1.00 18.36 +ATOM 1408 O LYS A 186 15.930 0.314 33.113 1.00 17.79 +ATOM 1409 CB LYS A 186 14.544 0.695 36.100 1.00 20.65 +ATOM 1410 CG LYS A 186 14.895 -0.778 36.183 1.00 23.02 +ATOM 1411 CD LYS A 186 15.411 -1.091 37.572 1.00 25.96 +ATOM 1412 CE LYS A 186 15.774 -2.541 37.726 1.00 25.06 +ATOM 1413 NZ LYS A 186 16.128 -2.837 39.133 1.00 26.99 +ATOM 1414 N PRO A 187 16.751 2.032 34.333 1.00 20.93 +ATOM 1415 CA PRO A 187 18.039 1.925 33.669 1.00 20.39 +ATOM 1416 C PRO A 187 18.740 0.596 33.921 1.00 17.13 +ATOM 1417 O PRO A 187 18.695 0.082 35.037 1.00 20.46 +ATOM 1418 CB PRO A 187 18.845 3.090 34.279 1.00 23.41 +ATOM 1419 CG PRO A 187 18.145 3.390 35.561 1.00 25.12 +ATOM 1420 CD PRO A 187 16.699 3.469 35.167 1.00 22.90 +ATOM 1421 N VAL A 188 19.374 0.052 32.878 1.00 16.17 +ATOM 1422 CA VAL A 188 20.152 -1.173 32.973 1.00 15.99 +ATOM 1423 C VAL A 188 21.460 -0.990 32.211 1.00 15.84 +ATOM 1424 O VAL A 188 21.591 -0.071 31.424 1.00 17.92 +ATOM 1425 CB VAL A 188 19.362 -2.390 32.406 1.00 16.68 +ATOM 1426 CG1 VAL A 188 18.028 -2.556 33.134 1.00 16.04 +ATOM 1427 CG2 VAL A 188 19.117 -2.265 30.909 1.00 18.20 +ATOM 1428 N GLN A 189 22.418 -1.874 32.451 1.00 14.93 +ATOM 1429 CA GLN A 189 23.670 -1.927 31.667 1.00 17.14 +ATOM 1430 C GLN A 189 23.334 -2.473 30.288 1.00 17.21 +ATOM 1431 O GLN A 189 22.793 -3.569 30.169 1.00 16.91 +ATOM 1432 CB GLN A 189 24.729 -2.799 32.350 1.00 19.86 +ATOM 1433 CG GLN A 189 25.900 -3.181 31.449 1.00 25.52 +ATOM 1434 CD GLN A 189 26.803 -2.008 31.050 1.00 34.50 +ATOM 1435 OE1 GLN A 189 27.340 -1.313 31.921 1.00 46.05 +ATOM 1436 NE2 GLN A 189 26.981 -1.780 29.748 1.00 37.79 +ATOM 1437 N MET A 190 23.625 -1.688 29.254 1.00 16.81 +ATOM 1438 CA MET A 190 23.304 -2.070 27.898 1.00 16.05 +ATOM 1439 C MET A 190 24.316 -3.054 27.353 1.00 15.14 +ATOM 1440 O MET A 190 25.523 -2.836 27.472 1.00 17.02 +ATOM 1441 CB MET A 190 23.261 -0.850 26.977 1.00 18.45 +ATOM 1442 CG MET A 190 22.242 0.204 27.340 1.00 19.07 +ATOM 1443 SD MET A 190 20.562 -0.421 27.320 1.00 20.55 +ATOM 1444 CE MET A 190 20.339 -0.854 25.584 1.00 19.06 +ATOM 1445 N PRO A 191 23.833 -4.122 26.699 1.00 14.01 +ATOM 1446 CA PRO A 191 24.755 -4.967 25.969 1.00 14.13 +ATOM 1447 C PRO A 191 25.148 -4.297 24.650 1.00 14.41 +ATOM 1448 O PRO A 191 24.476 -3.373 24.200 1.00 14.25 +ATOM 1449 CB PRO A 191 23.913 -6.219 25.687 1.00 13.89 +ATOM 1450 CG PRO A 191 22.560 -5.643 25.453 1.00 14.13 +ATOM 1451 CD PRO A 191 22.432 -4.537 26.466 1.00 13.98 +ATOM 1452 N GLY A 192 26.230 -4.774 24.045 1.00 12.82 +ATOM 1453 CA GLY A 192 26.468 -4.547 22.613 1.00 13.51 +ATOM 1454 C GLY A 192 25.462 -5.352 21.794 1.00 12.93 +ATOM 1455 O GLY A 192 24.656 -6.144 22.347 1.00 14.46 +ATOM 1456 N ALA A 193 25.478 -5.170 20.487 1.00 12.06 +ATOM 1457 CA ALA A 193 24.624 -5.977 19.617 1.00 12.85 +ATOM 1458 C ALA A 193 25.035 -7.448 19.739 1.00 12.59 +ATOM 1459 O ALA A 193 26.217 -7.765 19.880 1.00 13.22 +ATOM 1460 CB ALA A 193 24.732 -5.515 18.177 1.00 12.73 +ATOM 1461 N TYR A 194 24.061 -8.353 19.704 1.00 12.11 +ATOM 1462 CA TYR A 194 24.344 -9.771 19.825 1.00 10.90 +ATOM 1463 C TYR A 194 23.174 -10.566 19.259 1.00 10.80 +ATOM 1464 O TYR A 194 22.151 -9.982 18.833 1.00 11.86 +ATOM 1465 CB TYR A 194 24.645 -10.166 21.280 1.00 10.91 +ATOM 1466 CG TYR A 194 23.473 -10.168 22.222 1.00 10.88 +ATOM 1467 CD1 TYR A 194 22.927 -8.979 22.670 1.00 12.01 +ATOM 1468 CD2 TYR A 194 22.947 -11.360 22.714 1.00 11.79 +ATOM 1469 CE1 TYR A 194 21.856 -8.956 23.541 1.00 12.60 +ATOM 1470 CE2 TYR A 194 21.874 -11.354 23.608 1.00 11.65 +ATOM 1471 CZ TYR A 194 21.343 -10.157 24.023 1.00 12.19 +ATOM 1472 OH TYR A 194 20.283 -10.128 24.907 1.00 13.88 +ATOM 1473 N ASN A 195 23.343 -11.883 19.236 1.00 10.39 +ATOM 1474 CA ASN A 195 22.366 -12.779 18.623 1.00 11.75 +ATOM 1475 C ASN A 195 21.725 -13.674 19.667 1.00 11.86 +ATOM 1476 O ASN A 195 22.390 -14.099 20.586 1.00 12.53 +ATOM 1477 CB ASN A 195 23.059 -13.640 17.582 1.00 13.00 +ATOM 1478 CG ASN A 195 23.611 -12.829 16.426 1.00 15.32 +ATOM 1479 OD1 ASN A 195 23.171 -11.729 16.158 1.00 18.01 +ATOM 1480 ND2 ASN A 195 24.593 -13.366 15.760 1.00 20.38 +ATOM 1481 N VAL A 196 20.426 -13.947 19.502 1.00 11.23 +ATOM 1482 CA VAL A 196 19.768 -14.985 20.277 1.00 11.37 +ATOM 1483 C VAL A 196 19.259 -16.083 19.361 1.00 10.61 +ATOM 1484 O VAL A 196 18.385 -15.849 18.508 1.00 11.81 +ATOM 1485 CB VAL A 196 18.616 -14.443 21.114 1.00 11.79 +ATOM 1486 CG1 VAL A 196 17.916 -15.568 21.871 1.00 12.05 +ATOM 1487 CG2 VAL A 196 19.126 -13.410 22.114 1.00 12.84 +ATOM 1488 N ASP A 197 19.830 -17.275 19.541 1.00 10.63 +ATOM 1489 CA ASP A 197 19.383 -18.464 18.834 1.00 11.46 +ATOM 1490 C ASP A 197 18.228 -19.073 19.615 1.00 11.27 +ATOM 1491 O ASP A 197 18.309 -19.201 20.839 1.00 12.23 +ATOM 1492 CB ASP A 197 20.531 -19.466 18.708 1.00 12.60 +ATOM 1493 CG ASP A 197 21.602 -19.002 17.769 1.00 14.80 +ATOM 1494 OD1 ASP A 197 21.289 -18.384 16.736 1.00 20.09 +ATOM 1495 OD2 ASP A 197 22.759 -19.303 18.046 1.00 18.30 +ATOM 1496 N ARG A 198 17.172 -19.462 18.913 1.00 11.43 +ATOM 1497 CA ARG A 198 15.948 -19.930 19.561 1.00 12.16 +ATOM 1498 C ARG A 198 15.292 -21.054 18.797 1.00 12.11 +ATOM 1499 O ARG A 198 15.332 -21.083 17.565 1.00 12.18 +ATOM 1500 CB ARG A 198 14.991 -18.759 19.592 1.00 15.23 +ATOM 1501 CG ARG A 198 14.722 -18.095 18.287 1.00 16.91 +ATOM 1502 CD ARG A 198 13.643 -17.055 18.546 1.00 18.32 +ATOM 1503 NE ARG A 198 12.292 -17.565 18.765 1.00 18.93 +ATOM 1504 CZ ARG A 198 11.515 -17.383 19.831 1.00 18.62 +ATOM 1505 NH1 ARG A 198 11.914 -16.740 20.971 1.00 19.16 +ATOM 1506 NH2 ARG A 198 10.286 -17.874 19.756 1.00 19.55 +ATOM 1507 N LYS A 199 14.698 -21.993 19.534 1.00 11.69 +ATOM 1508 CA LYS A 199 13.811 -22.987 18.937 1.00 13.18 +ATOM 1509 C LYS A 199 12.555 -23.049 19.787 1.00 10.95 +ATOM 1510 O LYS A 199 12.633 -23.264 20.986 1.00 12.82 +ATOM 1511 CB LYS A 199 14.466 -24.367 18.866 1.00 17.19 +ATOM 1512 CG LYS A 199 15.296 -24.720 20.106 1.00 24.10 +ATOM 1513 CD LYS A 199 16.592 -25.428 19.745 1.00 30.61 +ATOM 1514 CE LYS A 199 17.547 -24.520 18.986 1.00 37.56 +ATOM 1515 NZ LYS A 199 18.752 -25.234 18.480 1.00 42.32 +ATOM 1516 N LEU A 200 11.416 -22.865 19.133 1.00 10.59 +ATOM 1517 CA LEU A 200 10.108 -22.947 19.780 1.00 10.38 +ATOM 1518 C LEU A 200 9.297 -24.057 19.139 1.00 10.52 +ATOM 1519 O LEU A 200 9.174 -24.127 17.929 1.00 10.31 +ATOM 1520 CB LEU A 200 9.346 -21.622 19.676 1.00 11.34 +ATOM 1521 CG LEU A 200 8.056 -21.511 20.509 1.00 11.62 +ATOM 1522 CD1 LEU A 200 7.773 -20.049 20.821 1.00 11.68 +ATOM 1523 CD2 LEU A 200 6.823 -22.136 19.865 1.00 12.31 +ATOM 1524 N ASP A 201 8.739 -24.927 19.981 1.00 10.33 +ATOM 1525 CA ASP A 201 7.930 -26.054 19.525 1.00 11.38 +ATOM 1526 C ASP A 201 6.616 -26.125 20.266 1.00 10.46 +ATOM 1527 O ASP A 201 6.581 -25.900 21.466 1.00 11.34 +ATOM 1528 CB ASP A 201 8.684 -27.354 19.777 1.00 13.85 +ATOM 1529 CG ASP A 201 8.283 -28.447 18.818 1.00 17.35 +ATOM 1530 OD1 ASP A 201 8.177 -28.173 17.618 1.00 22.24 +ATOM 1531 OD2 ASP A 201 8.066 -29.576 19.255 1.00 22.16 +ATOM 1532 N ILE A 202 5.542 -26.431 19.547 1.00 10.12 +ATOM 1533 CA ILE A 202 4.308 -26.868 20.190 1.00 10.79 +ATOM 1534 C ILE A 202 4.555 -28.323 20.590 1.00 10.50 +ATOM 1535 O ILE A 202 4.903 -29.175 19.754 1.00 13.66 +ATOM 1536 CB ILE A 202 3.092 -26.749 19.256 1.00 12.17 +ATOM 1537 CG1 ILE A 202 2.828 -25.275 18.904 1.00 14.14 +ATOM 1538 CG2 ILE A 202 1.865 -27.407 19.884 1.00 13.31 +ATOM 1539 CD1 ILE A 202 1.671 -25.070 17.946 1.00 15.93 +ATOM 1540 N THR A 203 4.393 -28.604 21.866 1.00 11.05 +ATOM 1541 CA THR A 203 4.691 -29.937 22.407 1.00 12.18 +ATOM 1542 C THR A 203 3.452 -30.780 22.679 1.00 13.22 +ATOM 1543 O THR A 203 3.556 -32.000 22.743 1.00 15.72 +ATOM 1544 CB THR A 203 5.545 -29.841 23.673 1.00 13.17 +ATOM 1545 OG1 THR A 203 6.195 -31.094 23.906 1.00 14.32 +ATOM 1546 CG2 THR A 203 4.684 -29.480 24.876 1.00 13.63 +ATOM 1547 N SER A 204 2.299 -30.149 22.875 1.00 13.15 +ATOM 1548 CA SER A 204 1.038 -30.884 22.974 1.00 13.75 +ATOM 1549 C SER A 204 -0.125 -29.943 22.759 1.00 12.87 +ATOM 1550 O SER A 204 0.017 -28.709 22.786 1.00 13.02 +ATOM 1551 CB SER A 204 0.891 -31.607 24.318 1.00 15.56 +ATOM 1552 OG SER A 204 0.583 -30.684 25.344 1.00 17.48 +ATOM 1553 N HIS A 205 -1.270 -30.527 22.468 1.00 13.04 +ATOM 1554 CA HIS A 205 -2.463 -29.765 22.198 1.00 14.15 +ATOM 1555 C HIS A 205 -3.661 -30.692 22.232 1.00 15.38 +ATOM 1556 O HIS A 205 -3.532 -31.894 21.997 1.00 18.19 +ATOM 1557 CB HIS A 205 -2.385 -29.049 20.848 1.00 15.76 +ATOM 1558 CG HIS A 205 -2.163 -29.967 19.699 1.00 17.92 +ATOM 1559 ND1 HIS A 205 -3.199 -30.555 19.015 1.00 19.30 +ATOM 1560 CD2 HIS A 205 -1.026 -30.417 19.123 1.00 20.39 +ATOM 1561 CE1 HIS A 205 -2.714 -31.318 18.057 1.00 21.27 +ATOM 1562 NE2 HIS A 205 -1.395 -31.252 18.099 1.00 19.31 +ATOM 1563 N ASN A 206 -4.819 -30.131 22.535 1.00 14.58 +ATOM 1564 CA ASN A 206 -6.064 -30.877 22.336 1.00 14.46 +ATOM 1565 C ASN A 206 -6.488 -30.777 20.860 1.00 14.73 +ATOM 1566 O ASN A 206 -5.819 -30.135 20.040 1.00 15.42 +ATOM 1567 CB ASN A 206 -7.146 -30.477 23.348 1.00 14.34 +ATOM 1568 CG ASN A 206 -7.636 -29.056 23.175 1.00 14.32 +ATOM 1569 OD1 ASN A 206 -7.097 -28.302 22.367 1.00 13.33 +ATOM 1570 ND2 ASN A 206 -8.645 -28.679 23.946 1.00 13.26 +ATOM 1571 N GLU A 207 -7.597 -31.426 20.504 1.00 16.41 +ATOM 1572 CA GLU A 207 -7.959 -31.614 19.103 1.00 17.44 +ATOM 1573 C GLU A 207 -8.161 -30.317 18.331 1.00 16.02 +ATOM 1574 O GLU A 207 -7.870 -30.251 17.137 1.00 18.26 +ATOM 1575 CB GLU A 207 -9.218 -32.489 18.968 1.00 17.64 +ATOM 1576 CG GLU A 207 -8.933 -33.978 19.002 1.00 17.64 +ATOM 1577 CD GLU A 207 -7.827 -34.372 18.043 1.00 17.64 +ATOM 1578 OE1 GLU A 207 -7.783 -33.819 16.924 1.00 17.64 +ATOM 1579 OE2 GLU A 207 -7.001 -35.235 18.412 1.00 17.64 +ATOM 1580 N ASP A 208 -8.660 -29.278 19.006 1.00 14.40 +ATOM 1581 CA ASP A 208 -8.969 -28.019 18.325 1.00 13.81 +ATOM 1582 C ASP A 208 -8.053 -26.874 18.720 1.00 13.44 +ATOM 1583 O ASP A 208 -8.373 -25.720 18.443 1.00 13.74 +ATOM 1584 CB ASP A 208 -10.438 -27.628 18.560 1.00 13.77 +ATOM 1585 CG ASP A 208 -10.771 -27.393 20.018 1.00 14.59 +ATOM 1586 OD1 ASP A 208 -9.864 -27.394 20.880 1.00 13.87 +ATOM 1587 OD2 ASP A 208 -11.988 -27.230 20.314 1.00 16.36 +ATOM 1588 N TYR A 209 -6.929 -27.204 19.362 1.00 13.27 +ATOM 1589 CA TYR A 209 -5.941 -26.213 19.804 1.00 13.01 +ATOM 1590 C TYR A 209 -6.551 -25.140 20.717 1.00 12.08 +ATOM 1591 O TYR A 209 -6.126 -23.992 20.707 1.00 12.74 +ATOM 1592 CB TYR A 209 -5.219 -25.572 18.610 1.00 15.09 +ATOM 1593 CG TYR A 209 -4.001 -26.311 18.163 1.00 17.39 +ATOM 1594 CD1 TYR A 209 -4.111 -27.436 17.339 1.00 19.46 +ATOM 1595 CD2 TYR A 209 -2.719 -25.885 18.542 1.00 18.04 +ATOM 1596 CE1 TYR A 209 -2.980 -28.116 16.907 1.00 21.57 +ATOM 1597 CE2 TYR A 209 -1.600 -26.566 18.121 1.00 21.38 +ATOM 1598 CZ TYR A 209 -1.732 -27.682 17.311 1.00 22.43 +ATOM 1599 OH TYR A 209 -0.593 -28.332 16.894 1.00 27.64 +ATOM 1600 N THR A 210 -7.525 -25.529 21.536 1.00 11.75 +ATOM 1601 CA THR A 210 -8.019 -24.637 22.598 1.00 12.81 +ATOM 1602 C THR A 210 -7.244 -24.819 23.909 1.00 11.92 +ATOM 1603 O THR A 210 -7.385 -24.024 24.842 1.00 12.62 +ATOM 1604 CB THR A 210 -9.532 -24.784 22.830 1.00 12.17 +ATOM 1605 OG1 THR A 210 -9.873 -26.155 23.107 1.00 12.31 +ATOM 1606 CG2 THR A 210 -10.312 -24.267 21.629 1.00 13.13 +ATOM 1607 N VAL A 211 -6.428 -25.872 23.984 1.00 11.86 +ATOM 1608 CA VAL A 211 -5.445 -26.053 25.049 1.00 11.92 +ATOM 1609 C VAL A 211 -4.164 -26.451 24.329 1.00 11.41 +ATOM 1610 O VAL A 211 -4.159 -27.417 23.557 1.00 12.56 +ATOM 1611 CB VAL A 211 -5.839 -27.116 26.091 1.00 13.29 +ATOM 1612 CG1 VAL A 211 -4.736 -27.298 27.130 1.00 15.17 +ATOM 1613 CG2 VAL A 211 -7.127 -26.691 26.780 1.00 14.23 +ATOM 1614 N VAL A 212 -3.082 -25.719 24.583 1.00 10.57 +ATOM 1615 CA VAL A 212 -1.826 -25.898 23.858 1.00 10.83 +ATOM 1616 C VAL A 212 -0.656 -25.733 24.812 1.00 10.82 +ATOM 1617 O VAL A 212 -0.647 -24.809 25.638 1.00 11.45 +ATOM 1618 CB VAL A 212 -1.687 -24.829 22.744 1.00 11.04 +ATOM 1619 CG1 VAL A 212 -0.393 -25.012 21.952 1.00 11.58 +ATOM 1620 CG2 VAL A 212 -2.883 -24.853 21.817 1.00 11.30 +ATOM 1621 N GLU A 213 0.327 -26.624 24.688 1.00 10.15 +ATOM 1622 CA GLU A 213 1.584 -26.488 25.419 1.00 10.72 +ATOM 1623 C GLU A 213 2.707 -26.216 24.456 1.00 10.10 +ATOM 1624 O GLU A 213 2.766 -26.787 23.357 1.00 10.68 +ATOM 1625 CB GLU A 213 1.927 -27.738 26.212 1.00 11.91 +ATOM 1626 CG GLU A 213 1.047 -27.999 27.411 1.00 13.64 +ATOM 1627 CD GLU A 213 1.376 -29.343 28.031 1.00 16.20 +ATOM 1628 OE1 GLU A 213 2.419 -29.447 28.689 1.00 17.40 +ATOM 1629 OE2 GLU A 213 0.600 -30.297 27.815 1.00 24.20 +ATOM 1630 N GLN A 214 3.601 -25.321 24.857 1.00 9.80 +ATOM 1631 CA GLN A 214 4.742 -24.997 24.016 1.00 10.44 +ATOM 1632 C GLN A 214 6.005 -24.928 24.832 1.00 10.63 +ATOM 1633 O GLN A 214 5.948 -24.753 26.043 1.00 12.50 +ATOM 1634 CB GLN A 214 4.496 -23.750 23.171 1.00 13.09 +ATOM 1635 CG GLN A 214 3.879 -22.596 23.869 1.00 13.95 +ATOM 1636 CD GLN A 214 3.591 -21.430 22.940 1.00 11.95 +ATOM 1637 OE1 GLN A 214 2.516 -21.325 22.318 1.00 12.00 +ATOM 1638 NE2 GLN A 214 4.530 -20.530 22.873 1.00 12.23 +ATOM 1639 N TYR A 215 7.135 -25.082 24.151 1.00 10.60 +ATOM 1640 CA TYR A 215 8.456 -25.102 24.769 1.00 10.42 +ATOM 1641 C TYR A 215 9.377 -24.209 23.966 1.00 10.23 +ATOM 1642 O TYR A 215 9.307 -24.206 22.740 1.00 10.11 +ATOM 1643 CB TYR A 215 8.996 -26.539 24.767 1.00 11.79 +ATOM 1644 CG TYR A 215 8.687 -27.308 26.020 1.00 13.98 +ATOM 1645 CD1 TYR A 215 7.445 -27.918 26.215 1.00 16.32 +ATOM 1646 CD2 TYR A 215 9.638 -27.429 27.010 1.00 16.32 +ATOM 1647 CE1 TYR A 215 7.176 -28.634 27.379 1.00 17.90 +ATOM 1648 CE2 TYR A 215 9.377 -28.135 28.165 1.00 19.26 +ATOM 1649 CZ TYR A 215 8.152 -28.733 28.335 1.00 18.87 +ATOM 1650 OH TYR A 215 7.921 -29.441 29.489 1.00 26.10 +ATOM 1651 N GLU A 216 10.251 -23.472 24.645 1.00 10.24 +ATOM 1652 CA GLU A 216 11.246 -22.644 23.950 1.00 10.71 +ATOM 1653 C GLU A 216 12.583 -22.819 24.623 1.00 10.44 +ATOM 1654 O GLU A 216 12.665 -22.840 25.872 1.00 11.01 +ATOM 1655 CB GLU A 216 10.840 -21.152 23.934 1.00 13.03 +ATOM 1656 CG GLU A 216 11.780 -20.306 23.068 1.00 16.84 +ATOM 1657 CD GLU A 216 12.007 -18.901 23.574 1.00 21.85 +ATOM 1658 OE1 GLU A 216 11.046 -18.125 23.518 1.00 25.79 +ATOM 1659 OE2 GLU A 216 13.152 -18.551 23.952 1.00 24.19 +ATOM 1660 N ARG A 217 13.628 -22.976 23.800 1.00 11.15 +ATOM 1661 CA ARG A 217 15.020 -22.906 24.253 1.00 12.07 +ATOM 1662 C ARG A 217 15.659 -21.705 23.557 1.00 11.24 +ATOM 1663 O ARG A 217 15.560 -21.573 22.334 1.00 11.38 +ATOM 1664 CB ARG A 217 15.787 -24.185 23.909 1.00 15.36 +ATOM 1665 CG ARG A 217 15.459 -25.331 24.852 1.00 21.23 +ATOM 1666 CD ARG A 217 15.480 -26.693 24.197 1.00 28.27 +ATOM 1667 NE ARG A 217 16.012 -27.682 25.138 1.00 39.11 +ATOM 1668 CZ ARG A 217 17.290 -27.777 25.523 1.00 45.57 +ATOM 1669 NH1 ARG A 217 18.223 -26.931 25.083 1.00 48.42 +ATOM 1670 NH2 ARG A 217 17.640 -28.732 26.382 1.00 53.39 +ATOM 1671 N SER A 218 16.306 -20.832 24.320 1.00 11.29 +ATOM 1672 CA SER A 218 17.030 -19.730 23.704 1.00 12.48 +ATOM 1673 C SER A 218 18.330 -19.412 24.397 1.00 12.19 +ATOM 1674 O SER A 218 18.460 -19.553 25.608 1.00 12.81 +ATOM 1675 CB SER A 218 16.195 -18.487 23.603 1.00 15.75 +ATOM 1676 OG SER A 218 15.804 -18.058 24.851 1.00 17.29 +ATOM 1677 N GLU A 219 19.286 -18.985 23.595 1.00 11.48 +ATOM 1678 CA GLU A 219 20.624 -18.704 24.088 1.00 13.47 +ATOM 1679 C GLU A 219 21.239 -17.550 23.303 1.00 12.20 +ATOM 1680 O GLU A 219 21.266 -17.532 22.068 1.00 12.85 +ATOM 1681 CB GLU A 219 21.509 -19.945 23.982 1.00 16.38 +ATOM 1682 CG GLU A 219 22.790 -19.840 24.794 1.00 19.92 +ATOM 1683 CD GLU A 219 23.674 -21.071 24.729 1.00 26.08 +ATOM 1684 OE1 GLU A 219 23.181 -22.173 24.388 1.00 30.39 +ATOM 1685 OE2 GLU A 219 24.885 -20.923 25.014 1.00 31.35 +ATOM 1686 N GLY A 220 21.737 -16.589 24.050 1.00 11.96 +ATOM 1687 CA GLY A 220 22.460 -15.453 23.487 1.00 12.87 +ATOM 1688 C GLY A 220 23.883 -15.835 23.142 1.00 13.84 +ATOM 1689 O GLY A 220 24.487 -16.675 23.796 1.00 14.91 +ATOM 1690 N ARG A 221 24.425 -15.208 22.116 1.00 12.93 +ATOM 1691 CA ARG A 221 25.829 -15.436 21.744 1.00 14.35 +ATOM 1692 C ARG A 221 26.347 -14.233 21.003 1.00 15.10 +ATOM 1693 O ARG A 221 25.579 -13.462 20.444 1.00 14.54 +ATOM 1694 CB ARG A 221 25.986 -16.683 20.879 1.00 17.25 +ATOM 1695 CG ARG A 221 25.280 -16.628 19.547 1.00 18.88 +ATOM 1696 CD ARG A 221 25.661 -17.798 18.647 1.00 21.89 +ATOM 1697 NE ARG A 221 24.942 -17.680 17.391 1.00 22.81 +ATOM 1698 CZ ARG A 221 25.324 -16.958 16.341 1.00 22.95 +ATOM 1699 NH1 ARG A 221 24.540 -16.914 15.281 1.00 24.98 +ATOM 1700 NH2 ARG A 221 26.477 -16.281 16.335 1.00 23.23 +ATOM 1701 N HIS A 222 27.662 -14.097 20.985 1.00 16.38 +ATOM 1702 CA HIS A 222 28.285 -13.057 20.188 1.00 14.92 +ATOM 1703 C HIS A 222 28.196 -13.386 18.715 1.00 16.21 +ATOM 1704 O HIS A 222 28.299 -14.547 18.329 1.00 20.02 +ATOM 1705 CB HIS A 222 29.752 -12.935 20.577 1.00 16.07 +ATOM 1706 CG HIS A 222 29.943 -12.511 21.990 1.00 15.55 +ATOM 1707 ND1 HIS A 222 29.868 -11.194 22.389 1.00 15.90 +ATOM 1708 CD2 HIS A 222 30.146 -13.231 23.113 1.00 16.72 +ATOM 1709 CE1 HIS A 222 30.042 -11.123 23.692 1.00 16.08 +ATOM 1710 NE2 HIS A 222 30.208 -12.343 24.154 1.00 16.40 +ATOM 1711 N SER A 223 28.021 -12.358 17.895 1.00 15.32 +ATOM 1712 CA SER A 223 28.149 -12.509 16.456 1.00 18.20 +ATOM 1713 C SER A 223 29.587 -12.860 16.077 1.00 20.01 +ATOM 1714 O SER A 223 30.542 -12.365 16.677 1.00 20.40 +ATOM 1715 CB SER A 223 27.735 -11.224 15.737 1.00 21.83 +ATOM 1716 OG SER A 223 28.003 -11.345 14.351 1.00 24.88 +ATOM 1717 N THR A 224 29.716 -13.716 15.069 1.00 23.65 +ATOM 1718 CA THR A 224 31.009 -14.087 14.493 1.00 27.27 +ATOM 1719 C THR A 224 31.384 -13.189 13.307 1.00 30.40 +ATOM 1720 O THR A 224 32.515 -13.259 12.815 1.00 37.46 +ATOM 1721 CB THR A 224 30.965 -15.548 13.984 1.00 31.34 +ATOM 1722 OG1 THR A 224 30.137 -15.622 12.818 1.00 31.29 +ATOM 1723 CG2 THR A 224 30.390 -16.487 15.044 1.00 34.43 +ATOM 1724 N GLY A 225 30.436 -12.380 12.830 1.00 29.28 +ATOM 1725 CA GLY A 225 30.641 -11.544 11.636 1.00 33.21 +ATOM 1726 C GLY A 225 30.560 -12.334 10.336 1.00 38.27 +ATOM 1727 O GLY A 225 29.893 -13.372 10.263 1.00 42.00 +ATOM 1728 OXT GLY A 225 31.216 -11.911 9.355 1.00 42.00 diff --git a/src/poli/tests/static_files_for_tests/6aa7_A/wt_input_Repair.pdb b/src/poli/tests/static_files_for_tests/6aa7_A/wt_input_Repair.pdb new file mode 100644 index 00000000..e52f12cf --- /dev/null +++ b/src/poli/tests/static_files_for_tests/6aa7_A/wt_input_Repair.pdb @@ -0,0 +1,1792 @@ +FoldX generated pdb file + + +ATOM 0 N LEU A 3 34.982 106.867 64.378 1.00 42.53 +ATOM 1 CA LEU A 3 33.743 107.558 64.871 1.00 45.03 +ATOM 2 C LEU A 3 32.625 107.571 63.828 1.00 50.01 +ATOM 3 O LEU A 3 31.452 107.595 64.203 1.00 49.25 +ATOM 4 CB LEU A 3 34.021 109.009 65.283 1.00 48.52 +ATOM 5 CG LEU A 3 32.828 109.893 65.674 1.00 49.69 +ATOM 6 CD1 LEU A 3 32.017 109.230 66.795 1.00 47.33 +ATOM 7 CD2 LEU A 3 33.282 111.315 66.041 1.00 48.31 +ATOM 8 N SER A 4 32.983 107.596 62.528 1.00 43.35 +ATOM 9 CA SER A 4 31.983 107.699 61.449 1.00 46.57 +ATOM 10 C SER A 4 31.189 106.377 61.257 1.00 43.76 +ATOM 11 O SER A 4 30.156 106.354 60.506 1.00 37.04 +ATOM 12 CB SER A 4 32.666 108.095 60.112 1.00 43.04 +ATOM 13 OG SER A 4 31.896 109.085 59.399 1.00 44.05 +ATOM 14 N LYS A 5 31.693 105.329 61.938 1.00 38.90 +ATOM 15 CA LYS A 5 31.410 103.914 61.635 1.00 43.66 +ATOM 16 C LYS A 5 29.965 103.551 61.798 1.00 39.12 +ATOM 17 O LYS A 5 29.459 102.622 61.147 1.00 38.57 +ATOM 18 CB LYS A 5 32.277 102.976 62.484 1.00 49.82 +ATOM 19 CG LYS A 5 32.409 101.579 61.884 1.00 63.98 +ATOM 20 CD LYS A 5 33.719 100.901 62.314 1.00 73.01 +ATOM 21 CE LYS A 5 33.533 99.496 62.890 1.00 79.87 +ATOM 22 NZ LYS A 5 32.906 98.584 61.896 1.00 87.92 +ATOM 23 N HIS A 6 29.267 104.300 62.624 1.00 32.95 +ATOM 24 CA HIS A 6 27.838 104.031 62.755 1.00 31.77 +ATOM 25 C HIS A 6 27.014 104.267 61.508 1.00 31.33 +ATOM 26 O HIS A 6 25.865 103.777 61.417 1.00 27.94 +ATOM 27 CB HIS A 6 27.273 104.862 63.901 1.00 32.21 +ATOM 28 CG HIS A 6 27.839 106.257 63.962 1.00 33.59 +ATOM 29 ND1 HIS A 6 27.771 107.157 62.905 1.00 29.27 +ATOM 30 CD2 HIS A 6 28.464 106.912 64.974 1.00 36.65 +ATOM 31 CE1 HIS A 6 28.306 108.307 63.260 1.00 32.55 +ATOM 32 NE2 HIS A 6 28.763 108.184 64.508 1.00 38.09 +ATOM 33 N GLY A 7 27.527 105.026 60.530 1.00 29.20 +ATOM 34 CA GLY A 7 26.742 105.354 59.344 1.00 29.78 +ATOM 35 C GLY A 7 25.660 106.394 59.590 1.00 28.46 +ATOM 36 O GLY A 7 24.749 106.580 58.754 1.00 32.99 +ATOM 37 N LEU A 8 25.762 107.121 60.687 1.00 24.52 +ATOM 38 CA LEU A 8 24.831 108.138 61.025 1.00 27.18 +ATOM 39 C LEU A 8 25.386 109.529 60.861 1.00 29.89 +ATOM 40 O LEU A 8 26.585 109.726 60.868 1.00 29.82 +ATOM 41 CB LEU A 8 24.412 108.030 62.503 1.00 24.86 +ATOM 42 CG LEU A 8 23.929 106.651 62.893 1.00 25.87 +ATOM 43 CD1 LEU A 8 23.701 106.589 64.380 1.00 25.87 +ATOM 44 CD2 LEU A 8 22.651 106.298 62.136 1.00 29.51 +ATOM 45 N THR A 9 24.479 110.493 60.730 1.00 28.90 +ATOM 46 CA THR A 9 24.868 111.907 60.655 1.00 29.85 +ATOM 47 C THR A 9 24.038 112.702 61.594 1.00 32.72 +ATOM 48 O THR A 9 23.103 112.188 62.225 1.00 27.86 +ATOM 49 CB THR A 9 24.697 112.476 59.217 1.00 31.51 +ATOM 50 OG1 THR A 9 23.351 112.355 58.802 1.00 32.14 +ATOM 51 CG2 THR A 9 25.494 111.719 58.222 1.00 35.35 +ATOM 52 N LYS A 10 24.333 113.988 61.703 1.00 29.52 +ATOM 53 CA LYS A 10 23.686 114.812 62.699 1.00 30.14 +ATOM 54 C LYS A 10 22.198 114.942 62.526 1.00 28.56 +ATOM 55 O LYS A 10 21.479 115.002 63.512 1.00 27.82 +ATOM 56 CB LYS A 10 24.305 116.190 62.555 1.00 34.28 +ATOM 57 CG LYS A 10 23.722 117.268 63.349 1.00 37.38 +ATOM 58 CD LYS A 10 24.002 118.558 62.558 1.00 44.27 +ATOM 59 CE LYS A 10 23.203 119.719 63.096 1.00 53.90 +ATOM 60 NZ LYS A 10 22.910 120.624 61.953 1.00 59.26 +ATOM 61 N ASP A 11 21.761 115.102 61.272 1.00 29.36 +ATOM 62 CA ASP A 11 20.352 115.288 60.909 1.00 30.88 +ATOM 63 C ASP A 11 19.987 114.242 59.897 1.00 28.70 +ATOM 64 O ASP A 11 20.716 114.021 58.928 1.00 28.53 +ATOM 65 CB ASP A 11 20.120 116.704 60.304 1.00 37.10 +ATOM 66 CG ASP A 11 20.148 117.829 61.373 1.00 39.29 +ATOM 67 OD1 ASP A 11 19.588 117.704 62.493 1.00 37.33 +ATOM 68 OD2 ASP A 11 20.762 118.873 61.088 1.00 43.68 +ATOM 69 N MET A 12 18.889 113.516 60.137 1.00 25.99 +ATOM 70 CA MET A 12 18.549 112.365 59.314 1.00 26.94 +ATOM 71 C MET A 12 17.050 112.316 59.109 1.00 22.31 +ATOM 72 O MET A 12 16.334 113.061 59.740 1.00 24.23 +ATOM 73 CB MET A 12 19.019 111.022 59.934 1.00 30.63 +ATOM 74 CG MET A 12 20.518 110.939 60.197 1.00 29.83 +ATOM 75 SD MET A 12 21.099 109.385 60.829 1.00 28.38 +ATOM 76 CE MET A 12 20.812 108.297 59.481 1.00 26.02 +ATOM 77 N THR A 13 16.605 111.477 58.191 1.00 28.23 +ATOM 78 CA THR A 13 15.182 111.323 57.934 1.00 27.40 +ATOM 79 C THR A 13 14.832 109.866 58.235 1.00 25.69 +ATOM 80 O THR A 13 15.699 109.043 58.398 1.00 27.04 +ATOM 81 CB THR A 13 14.825 111.691 56.478 1.00 28.86 +ATOM 82 OG1 THR A 13 13.428 111.562 56.248 1.00 28.50 +ATOM 83 CG2 THR A 13 15.626 110.847 55.500 1.00 32.47 +ATOM 84 N MET A 14 13.539 109.554 58.235 1.00 27.22 +ATOM 85 CA MET A 14 13.012 108.222 58.496 1.00 25.24 +ATOM 86 C MET A 14 11.741 108.013 57.640 1.00 26.69 +ATOM 87 O MET A 14 11.000 108.965 57.326 1.00 25.94 +ATOM 88 CB MET A 14 12.612 108.130 59.986 1.00 27.80 +ATOM 89 CG MET A 14 13.719 108.580 60.947 1.00 27.03 +ATOM 90 SD MET A 14 13.899 110.334 61.275 1.00 29.14 +ATOM 91 CE MET A 14 13.022 110.460 62.837 1.00 28.29 +ATOM 92 N LYS A 15 11.515 106.773 57.318 1.00 26.83 +ATOM 93 CA LYS A 15 10.282 106.298 56.745 1.00 29.02 +ATOM 94 C LYS A 15 9.707 105.143 57.535 1.00 24.92 +ATOM 95 O LYS A 15 10.448 104.276 57.925 1.00 27.25 +ATOM 96 CB LYS A 15 10.575 105.866 55.321 1.00 30.33 +ATOM 97 CG LYS A 15 11.149 107.035 54.507 1.00 35.18 +ATOM 98 CD LYS A 15 11.598 106.672 53.107 1.00 43.71 +ATOM 99 CE LYS A 15 12.351 107.804 52.414 1.00 53.51 +ATOM 100 NZ LYS A 15 12.915 107.335 51.123 1.00 59.15 +ATOM 101 N TYR A 16 8.370 105.123 57.681 1.00 23.92 +ATOM 102 CA TYR A 16 7.669 104.186 58.521 1.00 24.78 +ATOM 103 C TYR A 16 6.626 103.441 57.726 1.00 28.30 +ATOM 104 O TYR A 16 5.941 104.047 56.874 1.00 27.28 +ATOM 105 CB TYR A 16 6.973 104.930 59.697 1.00 26.74 +ATOM 106 CG TYR A 16 7.945 105.771 60.494 1.00 27.11 +ATOM 107 CD1 TYR A 16 8.692 105.195 61.544 1.00 27.35 +ATOM 108 CD2 TYR A 16 8.151 107.119 60.227 1.00 26.62 +ATOM 109 CE1 TYR A 16 9.620 105.934 62.268 1.00 24.79 +ATOM 110 CE2 TYR A 16 9.092 107.860 60.942 1.00 25.71 +ATOM 111 CZ TYR A 16 9.821 107.281 61.963 1.00 25.49 +ATOM 112 OH TYR A 16 10.773 108.032 62.667 1.00 23.93 +ATOM 113 N ARG A 17 6.522 102.151 57.991 1.00 26.81 +ATOM 114 CA ARG A 17 5.286 101.379 57.741 1.00 28.31 +ATOM 115 C ARG A 17 4.907 100.523 58.940 1.00 25.34 +ATOM 116 O ARG A 17 5.720 99.699 59.406 1.00 25.19 +ATOM 117 CB ARG A 17 5.471 100.479 56.530 1.00 31.11 +ATOM 118 CG ARG A 17 4.435 100.681 55.422 1.00 34.12 +ATOM 119 CD ARG A 17 5.123 101.213 54.155 1.00 36.65 +ATOM 120 NE ARG A 17 5.713 102.503 54.478 1.00 39.43 +ATOM 121 CZ ARG A 17 6.203 103.342 53.589 1.00 41.68 +ATOM 122 NH1 ARG A 17 6.112 103.112 52.266 1.00 47.51 +ATOM 123 NH2 ARG A 17 6.740 104.463 54.023 1.00 48.07 +ATOM 124 N MET A 18 3.653 100.593 59.365 1.00 23.76 +ATOM 125 CA MET A 18 3.116 99.751 60.434 1.00 22.69 +ATOM 126 C MET A 18 1.913 99.008 59.895 1.00 26.66 +ATOM 127 O MET A 18 1.048 99.598 59.279 1.00 25.58 +ATOM 128 CB MET A 18 2.653 100.575 61.628 1.00 23.46 +ATOM 129 CG MET A 18 2.065 99.786 62.777 1.00 22.99 +ATOM 130 SD MET A 18 1.052 100.646 63.996 1.00 25.64 +ATOM 131 CE MET A 18 2.117 100.632 65.445 1.00 26.28 +ATOM 132 N GLU A 19 1.884 97.725 60.158 1.00 24.34 +ATOM 133 CA GLU A 19 0.694 96.909 59.927 1.00 25.68 +ATOM 134 C GLU A 19 0.192 96.508 61.273 1.00 27.97 +ATOM 135 O GLU A 19 0.916 95.940 62.089 1.00 27.89 +ATOM 136 CB GLU A 19 1.050 95.683 59.103 1.00 31.64 +ATOM 137 CG GLU A 19 1.402 96.045 57.647 1.00 38.38 +ATOM 138 CD GLU A 19 0.668 95.175 56.618 1.00 46.44 +ATOM 139 OE1 GLU A 19 0.556 93.935 56.821 1.00 50.85 +ATOM 140 OE2 GLU A 19 0.227 95.751 55.600 1.00 51.58 +ATOM 141 N GLY A 20 -1.072 96.781 61.506 1.00 25.21 +ATOM 142 CA GLY A 20 -1.667 96.407 62.728 1.00 26.28 +ATOM 143 C GLY A 20 -3.094 95.898 62.686 1.00 25.67 +ATOM 144 O GLY A 20 -3.735 95.954 61.663 1.00 25.70 +ATOM 145 N CYS A 21 -3.521 95.405 63.837 1.00 26.25 +ATOM 146 CA CYS A 21 -4.862 94.880 64.105 1.00 28.49 +ATOM 147 C CYS A 21 -5.169 95.029 65.594 1.00 29.70 +ATOM 148 O CYS A 21 -4.456 94.465 66.424 1.00 29.97 +ATOM 149 CB CYS A 21 -4.957 93.402 63.714 1.00 32.91 +ATOM 150 SG CYS A 21 -6.612 92.712 64.008 1.00 39.98 +ATOM 151 N VAL A 22 -6.215 95.816 65.932 1.00 23.95 +ATOM 152 CA VAL A 22 -6.659 95.983 67.289 1.00 23.46 +ATOM 153 C VAL A 22 -8.122 95.576 67.333 1.00 26.78 +ATOM 154 O VAL A 22 -8.953 96.125 66.587 1.00 22.84 +ATOM 155 CB VAL A 22 -6.464 97.416 67.728 1.00 23.62 +ATOM 156 CG1 VAL A 22 -7.066 97.706 69.075 1.00 25.42 +ATOM 157 CG2 VAL A 22 -4.964 97.710 67.702 1.00 23.07 +ATOM 158 N ASP A 23 -8.368 94.566 68.147 1.00 27.85 +ATOM 159 CA ASP A 23 -9.708 93.899 68.205 1.00 28.37 +ATOM 160 C ASP A 23 -10.366 93.659 66.891 1.00 27.07 +ATOM 161 O ASP A 23 -11.569 93.947 66.703 1.00 31.09 +ATOM 162 CB ASP A 23 -10.542 94.677 69.143 1.00 25.97 +ATOM 163 CG ASP A 23 -10.401 94.172 70.575 1.00 30.73 +ATOM 164 OD1 ASP A 23 -10.587 92.916 70.819 1.00 33.43 +ATOM 165 OD2 ASP A 23 -10.126 95.003 71.485 1.00 27.03 +ATOM 166 N GLY A 24 -9.597 93.052 66.005 1.00 26.26 +ATOM 167 CA GLY A 24 -10.067 92.698 64.660 1.00 29.79 +ATOM 168 C GLY A 24 -10.144 93.816 63.669 1.00 32.23 +ATOM 169 O GLY A 24 -10.402 93.581 62.488 1.00 32.62 +ATOM 170 N HIS A 25 -9.871 95.051 64.087 1.00 26.59 +ATOM 171 CA HIS A 25 -9.814 96.121 63.128 1.00 28.56 +ATOM 172 C HIS A 25 -8.437 96.247 62.529 1.00 31.93 +ATOM 173 O HIS A 25 -7.482 96.623 63.252 1.00 26.49 +ATOM 174 CB HIS A 25 -10.214 97.415 63.786 1.00 28.20 +ATOM 175 CG HIS A 25 -10.259 98.563 62.838 1.00 31.83 +ATOM 176 ND1 HIS A 25 -11.400 98.902 62.131 1.00 29.87 +ATOM 177 CD2 HIS A 25 -9.291 99.415 62.432 1.00 27.03 +ATOM 178 CE1 HIS A 25 -11.132 99.947 61.368 1.00 33.26 +ATOM 179 NE2 HIS A 25 -9.849 100.251 61.504 1.00 32.84 +ATOM 180 N LYS A 26 -8.337 95.961 61.220 1.00 25.90 +ATOM 181 CA LYS A 26 -7.070 96.013 60.511 1.00 29.00 +ATOM 182 C LYS A 26 -6.731 97.391 60.076 1.00 28.21 +ATOM 183 O LYS A 26 -7.617 98.181 59.721 1.00 27.88 +ATOM 184 CB LYS A 26 -7.064 95.110 59.252 1.00 33.66 +ATOM 185 CG LYS A 26 -7.132 93.597 59.514 1.00 38.20 +ATOM 186 CD LYS A 26 -5.960 93.195 60.409 1.00 44.08 +ATOM 187 CE LYS A 26 -5.977 91.713 60.764 1.00 51.20 +ATOM 188 NZ LYS A 26 -5.179 90.852 59.833 1.00 58.80 +ATOM 189 N PHE A 27 -5.423 97.709 60.058 1.00 26.45 +ATOM 190 CA PHE A 27 -4.984 99.023 59.597 1.00 26.10 +ATOM 191 C PHE A 27 -3.520 99.083 59.192 1.00 25.37 +ATOM 192 O PHE A 27 -2.718 98.197 59.506 1.00 23.90 +ATOM 193 CB PHE A 27 -5.237 100.070 60.684 1.00 27.48 +ATOM 194 CG PHE A 27 -4.483 99.786 61.977 1.00 25.71 +ATOM 195 CD1 PHE A 27 -5.044 98.965 62.952 1.00 27.69 +ATOM 196 CD2 PHE A 27 -3.247 100.370 62.207 1.00 29.98 +ATOM 197 CE1 PHE A 27 -4.405 98.702 64.138 1.00 26.20 +ATOM 198 CE2 PHE A 27 -2.590 100.113 63.401 1.00 28.45 +ATOM 199 CZ PHE A 27 -3.167 99.276 64.353 1.00 27.97 +ATOM 200 N VAL A 28 -3.220 100.062 58.381 1.00 27.53 +ATOM 201 CA VAL A 28 -1.867 100.327 57.924 1.00 28.24 +ATOM 202 C VAL A 28 -1.575 101.787 58.088 1.00 31.01 +ATOM 203 O VAL A 28 -2.360 102.640 57.673 1.00 28.11 +ATOM 204 CB VAL A 28 -1.663 99.955 56.453 1.00 30.50 +ATOM 205 CG1 VAL A 28 -0.275 100.388 55.930 1.00 32.43 +ATOM 206 CG2 VAL A 28 -1.912 98.475 56.234 1.00 32.48 +ATOM 207 N ILE A 29 -0.397 102.077 58.680 1.00 28.14 +ATOM 208 CA ILE A 29 0.032 103.416 58.887 1.00 26.96 +ATOM 209 C ILE A 29 1.350 103.591 58.210 1.00 26.31 +ATOM 210 O ILE A 29 2.186 102.723 58.275 1.00 24.70 +ATOM 211 CB ILE A 29 0.186 103.704 60.389 1.00 26.71 +ATOM 212 CG1 ILE A 29 -1.160 103.468 61.066 1.00 27.31 +ATOM 213 CG2 ILE A 29 0.682 105.120 60.597 1.00 30.38 +ATOM 214 CD1 ILE A 29 -1.184 103.793 62.509 1.00 29.08 +ATOM 215 N THR A 30 1.541 104.734 57.550 1.00 26.77 +ATOM 216 CA THR A 30 2.809 105.041 56.946 1.00 27.15 +ATOM 217 C THR A 30 3.174 106.445 57.352 1.00 26.30 +ATOM 218 O THR A 30 2.373 107.219 57.876 1.00 30.42 +ATOM 219 CB THR A 30 2.828 104.973 55.388 1.00 31.19 +ATOM 220 OG1 THR A 30 1.982 105.981 54.872 1.00 30.61 +ATOM 221 CG2 THR A 30 2.381 103.647 54.883 1.00 32.63 +ATOM 222 N GLY A 31 4.426 106.776 57.148 1.00 26.51 +ATOM 223 CA GLY A 31 4.863 108.080 57.537 1.00 30.64 +ATOM 224 C GLY A 31 6.292 108.393 57.251 1.00 27.17 +ATOM 225 O GLY A 31 7.021 107.584 56.674 1.00 25.92 +ATOM 226 N HIS A 32 6.650 109.593 57.669 1.00 26.74 +ATOM 227 CA HIS A 32 7.994 110.108 57.458 1.00 28.39 +ATOM 228 C HIS A 32 8.392 110.960 58.656 1.00 25.24 +ATOM 229 O HIS A 32 7.578 111.509 59.384 1.00 28.16 +ATOM 230 CB HIS A 32 8.051 110.932 56.137 1.00 31.61 +ATOM 231 CG HIS A 32 6.958 111.946 56.009 1.00 38.18 +ATOM 232 ND1 HIS A 32 5.997 111.888 55.015 1.00 43.88 +ATOM 233 CD2 HIS A 32 6.675 113.053 56.738 1.00 40.68 +ATOM 234 CE1 HIS A 32 5.181 112.926 55.127 1.00 44.15 +ATOM 235 NE2 HIS A 32 5.575 113.654 56.156 1.00 43.48 +ATOM 236 N GLY A 33 9.697 111.033 58.843 1.00 28.23 +ATOM 237 CA GLY A 33 10.247 111.717 59.958 1.00 27.80 +ATOM 238 C GLY A 33 11.568 112.405 59.649 1.00 26.56 +ATOM 239 O GLY A 33 12.165 112.229 58.572 1.00 27.35 +ATOM 240 N ASN A 34 11.935 113.246 60.602 1.00 27.77 +ATOM 241 CA ASN A 34 13.256 113.843 60.670 1.00 29.16 +ATOM 242 C ASN A 34 13.692 113.950 62.130 1.00 25.66 +ATOM 243 O ASN A 34 12.894 114.210 63.046 1.00 25.58 +ATOM 244 CB ASN A 34 13.276 115.232 60.034 1.00 33.79 +ATOM 245 CG ASN A 34 13.395 115.181 58.578 1.00 34.55 +ATOM 246 OD1 ASN A 34 12.543 115.724 57.836 1.00 46.56 +ATOM 247 ND2 ASN A 34 14.434 114.531 58.116 1.00 36.87 +ATOM 248 N GLY A 35 14.978 113.797 62.344 1.00 24.59 +ATOM 249 CA GLY A 35 15.481 114.025 63.713 1.00 24.06 +ATOM 250 C GLY A 35 16.988 114.068 63.753 1.00 24.42 +ATOM 251 O GLY A 35 17.661 114.000 62.719 1.00 25.65 +ATOM 252 N SER A 36 17.492 114.094 64.985 1.00 22.69 +ATOM 253 CA SER A 36 18.933 114.218 65.262 1.00 25.12 +ATOM 254 C SER A 36 19.289 113.100 66.253 1.00 21.92 +ATOM 255 O SER A 36 18.965 113.242 67.424 1.00 21.64 +ATOM 256 CB SER A 36 19.174 115.595 65.892 1.00 27.44 +ATOM 257 OG SER A 36 19.009 116.602 64.889 1.00 28.90 +ATOM 258 N PRO A 37 19.902 112.025 65.765 1.00 24.13 +ATOM 259 CA PRO A 37 19.973 110.863 66.651 1.00 25.08 +ATOM 260 C PRO A 37 20.884 111.072 67.860 1.00 24.43 +ATOM 261 O PRO A 37 20.556 110.623 68.991 1.00 22.83 +ATOM 262 CB PRO A 37 20.418 109.724 65.734 1.00 28.46 +ATOM 263 CG PRO A 37 20.800 110.316 64.439 1.00 31.06 +ATOM 264 CD PRO A 37 20.328 111.719 64.388 1.00 27.39 +ATOM 265 N PHE A 38 21.933 111.883 67.713 1.00 23.11 +ATOM 266 CA PHE A 38 22.816 112.141 68.873 1.00 22.47 +ATOM 267 C PHE A 38 22.220 113.061 69.911 1.00 24.70 +ATOM 268 O PHE A 38 22.670 113.086 71.075 1.00 24.45 +ATOM 269 CB PHE A 38 24.237 112.627 68.341 1.00 25.06 +ATOM 270 CG PHE A 38 24.797 111.722 67.285 1.00 23.04 +ATOM 271 CD1 PHE A 38 25.546 110.628 67.654 1.00 22.98 +ATOM 272 CD2 PHE A 38 24.522 111.893 65.943 1.00 23.28 +ATOM 273 CE1 PHE A 38 26.043 109.744 66.726 1.00 22.17 +ATOM 274 CE2 PHE A 38 24.982 110.993 65.016 1.00 20.68 +ATOM 275 CZ PHE A 38 25.754 109.916 65.410 1.00 22.52 +ATOM 276 N GLU A 39 21.212 113.840 69.520 1.00 22.98 +ATOM 277 CA GLU A 39 20.419 114.643 70.436 1.00 24.01 +ATOM 278 C GLU A 39 19.239 113.920 71.067 1.00 23.07 +ATOM 279 O GLU A 39 18.625 114.448 71.959 1.00 22.22 +ATOM 280 CB GLU A 39 19.886 115.936 69.759 1.00 25.60 +ATOM 281 CG GLU A 39 21.082 116.746 69.211 1.00 34.59 +ATOM 282 CD GLU A 39 20.814 118.241 69.129 1.00 41.93 +ATOM 283 OE1 GLU A 39 20.686 118.827 70.211 1.00 47.72 +ATOM 284 OE2 GLU A 39 20.776 118.812 68.014 1.00 42.32 +ATOM 285 N GLY A 40 19.005 112.709 70.626 1.00 23.66 +ATOM 286 CA GLY A 40 17.832 111.982 71.091 1.00 21.04 +ATOM 287 C GLY A 40 16.473 112.603 70.773 1.00 21.06 +ATOM 288 O GLY A 40 15.538 112.482 71.577 1.00 23.76 +ATOM 289 N LYS A 41 16.403 113.331 69.676 1.00 20.59 +ATOM 290 CA LYS A 41 15.212 114.071 69.263 1.00 22.18 +ATOM 291 C LYS A 41 14.721 113.673 67.908 1.00 22.13 +ATOM 292 O LYS A 41 15.466 113.521 66.964 1.00 23.60 +ATOM 293 CB LYS A 41 15.450 115.565 69.287 1.00 23.77 +ATOM 294 CG LYS A 41 15.934 116.008 70.624 1.00 23.90 +ATOM 295 CD LYS A 41 16.240 117.493 70.645 1.00 29.69 +ATOM 296 CE LYS A 41 14.976 118.305 70.460 1.00 33.13 +ATOM 297 NZ LYS A 41 15.346 119.729 70.682 1.00 33.97 +ATOM 298 N GLN A 42 13.405 113.503 67.808 1.00 22.51 +ATOM 299 CA GLN A 42 12.789 113.236 66.479 1.00 23.40 +ATOM 300 C GLN A 42 11.339 113.751 66.379 1.00 23.25 +ATOM 301 O GLN A 42 10.661 113.887 67.389 1.00 25.56 +ATOM 302 CB GLN A 42 12.818 111.743 66.189 1.00 26.04 +ATOM 303 CG GLN A 42 12.108 110.880 67.201 1.00 26.38 +ATOM 304 CD GLN A 42 12.147 109.387 66.874 1.00 26.49 +ATOM 305 OE1 GLN A 42 12.395 108.987 65.729 1.00 27.55 +ATOM 306 NE2 GLN A 42 11.843 108.555 67.875 1.00 26.66 +ATOM 307 N THR A 43 10.926 113.997 65.140 1.00 24.17 +ATOM 308 CA THR A 43 9.535 114.361 64.802 1.00 25.67 +ATOM 309 C THR A 43 9.105 113.412 63.733 1.00 23.83 +ATOM 310 O THR A 43 9.848 113.175 62.757 1.00 26.14 +ATOM 311 CB THR A 43 9.540 115.775 64.222 1.00 27.98 +ATOM 312 OG1 THR A 43 9.857 116.672 65.280 1.00 28.58 +ATOM 313 CG2 THR A 43 8.202 116.138 63.703 1.00 30.31 +ATOM 314 N ILE A 44 7.909 112.867 63.909 1.00 25.19 +ATOM 315 CA ILE A 44 7.392 111.793 63.073 1.00 23.73 +ATOM 316 C ILE A 44 5.990 112.168 62.613 1.00 24.11 +ATOM 317 O ILE A 44 5.165 112.558 63.447 1.00 25.87 +ATOM 318 CB ILE A 44 7.334 110.504 63.882 1.00 27.10 +ATOM 319 CG1 ILE A 44 8.753 110.209 64.382 1.00 24.62 +ATOM 320 CG2 ILE A 44 6.819 109.365 63.034 1.00 28.72 +ATOM 321 CD1 ILE A 44 8.854 109.001 65.300 1.00 27.88 +ATOM 322 N ASN A 45 5.761 112.041 61.314 1.00 23.38 +ATOM 323 CA ASN A 45 4.486 112.392 60.708 1.00 25.66 +ATOM 324 C ASN A 45 3.841 111.142 60.142 1.00 25.21 +ATOM 325 O ASN A 45 4.364 110.529 59.209 1.00 28.25 +ATOM 326 CB ASN A 45 4.740 113.438 59.616 1.00 26.31 +ATOM 327 CG ASN A 45 5.456 114.663 60.179 1.00 29.54 +ATOM 328 OD1 ASN A 45 5.352 114.959 61.364 1.00 31.78 +ATOM 329 ND2 ASN A 45 6.235 115.343 59.331 1.00 30.97 +ATOM 330 N LEU A 46 2.686 110.808 60.696 1.00 24.09 +ATOM 331 CA LEU A 46 2.020 109.553 60.407 1.00 25.50 +ATOM 332 C LEU A 46 0.669 109.833 59.724 1.00 26.75 +ATOM 333 O LEU A 46 0.023 110.859 59.991 1.00 28.57 +ATOM 334 CB LEU A 46 1.765 108.767 61.670 1.00 25.68 +ATOM 335 CG LEU A 46 3.084 108.342 62.391 1.00 28.14 +ATOM 336 CD1 LEU A 46 2.916 107.692 63.719 1.00 29.27 +ATOM 337 CD2 LEU A 46 3.928 107.422 61.520 1.00 28.23 +ATOM 338 N CYS A 47 0.288 108.912 58.860 1.00 28.17 +ATOM 339 CA CYS A 47 -1.050 108.942 58.211 1.00 27.92 +ATOM 340 C CYS A 47 -1.649 107.531 58.200 1.00 26.21 +ATOM 341 O CYS A 47 -0.914 106.576 57.944 1.00 28.24 +ATOM 342 CB CYS A 47 -0.903 109.457 56.804 1.00 33.20 +ATOM 343 SG CYS A 47 -2.542 109.839 56.076 1.00 36.72 +ATOM 344 N VAL A 48 -2.957 107.385 58.451 1.00 26.21 +ATOM 345 CA VAL A 48 -3.628 106.069 58.449 1.00 25.81 +ATOM 346 C VAL A 48 -4.068 105.853 57.027 1.00 33.73 +ATOM 347 O VAL A 48 -4.967 106.504 56.580 1.00 31.04 +ATOM 348 CB VAL A 48 -4.855 106.004 59.347 1.00 26.94 +ATOM 349 CG1 VAL A 48 -5.520 104.629 59.248 1.00 29.17 +ATOM 350 CG2 VAL A 48 -4.478 106.319 60.780 1.00 29.17 +ATOM 351 N VAL A 49 -3.441 104.926 56.363 1.00 30.54 +ATOM 352 CA VAL A 49 -3.498 104.762 54.917 1.00 33.08 +ATOM 353 C VAL A 49 -4.453 103.617 54.538 1.00 35.73 +ATOM 354 O VAL A 49 -4.981 103.577 53.415 1.00 34.57 +ATOM 355 CB VAL A 49 -2.034 104.600 54.504 1.00 38.21 +ATOM 356 CG1 VAL A 49 -1.099 105.686 55.015 1.00 39.20 +ATOM 357 CG2 VAL A 49 -1.595 103.134 54.605 1.00 39.27 +ATOM 358 N GLU A 50 -4.710 102.714 55.482 1.00 33.09 +ATOM 359 CA GLU A 50 -5.794 101.743 55.394 1.00 31.31 +ATOM 360 C GLU A 50 -6.432 101.566 56.737 1.00 35.09 +ATOM 361 O GLU A 50 -5.754 101.565 57.791 1.00 30.32 +ATOM 362 CB GLU A 50 -5.305 100.349 54.913 1.00 39.19 +ATOM 363 CG GLU A 50 -6.391 99.431 54.356 1.00 42.18 +ATOM 364 CD GLU A 50 -7.388 100.145 53.443 1.00 48.56 +ATOM 365 OE1 GLU A 50 -7.078 100.430 52.236 1.00 50.02 +ATOM 366 OE2 GLU A 50 -8.476 100.440 53.962 1.00 53.57 +ATOM 367 N GLY A 51 -7.737 101.375 56.728 1.00 28.18 +ATOM 368 CA GLY A 51 -8.497 101.191 57.953 1.00 27.57 +ATOM 369 C GLY A 51 -8.868 102.437 58.722 1.00 29.05 +ATOM 370 O GLY A 51 -9.301 102.340 59.863 1.00 33.17 +ATOM 371 N GLY A 52 -8.651 103.618 58.153 1.00 29.32 +ATOM 372 CA GLY A 52 -8.968 104.806 58.870 1.00 30.42 +ATOM 373 C GLY A 52 -10.416 105.212 58.608 1.00 37.09 +ATOM 374 O GLY A 52 -10.988 104.794 57.596 1.00 37.68 +ATOM 375 N PRO A 53 -11.038 105.954 59.509 1.00 34.62 +ATOM 376 CA PRO A 53 -10.458 106.376 60.783 1.00 37.76 +ATOM 377 C PRO A 53 -10.393 105.222 61.797 1.00 32.81 +ATOM 378 O PRO A 53 -11.199 104.296 61.761 1.00 31.69 +ATOM 379 CB PRO A 53 -11.424 107.452 61.256 1.00 40.60 +ATOM 380 CG PRO A 53 -11.742 108.253 60.005 1.00 37.78 +ATOM 381 CD PRO A 53 -12.121 107.297 58.940 1.00 41.01 +ATOM 382 N LEU A 54 -9.414 105.255 62.691 1.00 31.98 +ATOM 383 CA LEU A 54 -9.296 104.212 63.710 1.00 27.74 +ATOM 384 C LEU A 54 -10.330 104.309 64.776 1.00 28.42 +ATOM 385 O LEU A 54 -10.596 105.366 65.280 1.00 26.65 +ATOM 386 CB LEU A 54 -7.889 104.274 64.357 1.00 27.84 +ATOM 387 CG LEU A 54 -6.750 104.227 63.369 1.00 25.49 +ATOM 388 CD1 LEU A 54 -5.424 104.516 64.089 1.00 25.33 +ATOM 389 CD2 LEU A 54 -6.658 102.881 62.635 1.00 28.95 +ATOM 390 N PRO A 55 -10.879 103.186 65.209 1.00 27.04 +ATOM 391 CA PRO A 55 -11.889 103.263 66.248 1.00 28.39 +ATOM 392 C PRO A 55 -11.308 103.290 67.659 1.00 29.08 +ATOM 393 O PRO A 55 -12.041 103.360 68.623 1.00 28.45 +ATOM 394 CB PRO A 55 -12.695 101.992 66.036 1.00 29.48 +ATOM 395 CG PRO A 55 -11.626 100.959 65.664 1.00 31.03 +ATOM 396 CD PRO A 55 -10.555 101.698 64.960 1.00 27.87 +ATOM 397 N PHE A 56 -9.985 103.241 67.782 1.00 26.90 +ATOM 398 CA PHE A 56 -9.328 103.201 69.098 1.00 23.61 +ATOM 399 C PHE A 56 -8.343 104.395 69.117 1.00 24.07 +ATOM 400 O PHE A 56 -7.916 104.873 68.074 1.00 23.17 +ATOM 401 CB PHE A 56 -8.541 101.888 69.265 1.00 24.96 +ATOM 402 CG PHE A 56 -7.565 101.649 68.208 1.00 24.17 +ATOM 403 CD1 PHE A 56 -6.232 102.109 68.346 1.00 22.23 +ATOM 404 CD2 PHE A 56 -7.884 100.937 67.080 1.00 24.90 +ATOM 405 CE1 PHE A 56 -5.339 101.944 67.327 1.00 22.46 +ATOM 406 CE2 PHE A 56 -6.980 100.767 66.091 1.00 24.33 +ATOM 407 CZ PHE A 56 -5.691 101.231 66.201 1.00 25.11 +ATOM 408 N SER A 57 -7.939 104.786 70.310 1.00 22.37 +ATOM 409 CA SER A 57 -6.961 105.811 70.469 1.00 25.72 +ATOM 410 C SER A 57 -5.614 105.492 69.856 1.00 25.89 +ATOM 411 O SER A 57 -4.999 104.500 70.228 1.00 24.04 +ATOM 412 CB SER A 57 -6.740 106.039 71.918 1.00 27.33 +ATOM 413 OG SER A 57 -5.746 107.023 72.041 1.00 31.23 +ATOM 414 N GLU A 58 -5.139 106.403 69.014 1.00 23.23 +ATOM 415 CA GLU A 58 -3.849 106.233 68.392 1.00 24.54 +ATOM 416 C GLU A 58 -2.667 106.324 69.331 1.00 22.35 +ATOM 417 O GLU A 58 -1.565 105.844 68.951 1.00 21.05 +ATOM 418 CB GLU A 58 -3.643 107.102 67.179 1.00 25.55 +ATOM 419 CG GLU A 58 -3.742 108.604 67.458 1.00 28.01 +ATOM 420 CD GLU A 58 -5.184 109.124 67.301 1.00 31.77 +ATOM 421 OE1 GLU A 58 -6.102 108.683 68.021 1.00 32.91 +ATOM 422 OE2 GLU A 58 -5.392 109.955 66.405 1.00 38.27 +ATOM 423 N ASP A 59 -2.918 106.793 70.560 1.00 23.02 +ATOM 424 CA ASP A 59 -1.810 106.877 71.510 1.00 21.36 +ATOM 425 C ASP A 59 -1.239 105.464 71.873 1.00 23.42 +ATOM 426 O ASP A 59 -0.045 105.349 72.247 1.00 21.93 +ATOM 427 CB ASP A 59 -2.221 107.555 72.780 1.00 23.42 +ATOM 428 CG ASP A 59 -2.304 109.091 72.673 1.00 25.43 +ATOM 429 OD1 ASP A 59 -1.397 109.686 72.056 1.00 25.87 +ATOM 430 OD2 ASP A 59 -3.277 109.608 73.282 1.00 25.00 +ATOM 431 N ILE A 60 -2.064 104.424 71.770 1.00 21.20 +ATOM 432 CA ILE A 60 -1.566 103.074 72.085 1.00 20.52 +ATOM 433 C ILE A 60 -0.418 102.660 71.143 1.00 21.08 +ATOM 434 O ILE A 60 0.426 101.807 71.510 1.00 22.15 +ATOM 435 CB ILE A 60 -2.664 101.997 72.085 1.00 21.15 +ATOM 436 CG1 ILE A 60 -3.230 101.691 70.698 1.00 22.34 +ATOM 437 CG2 ILE A 60 -3.696 102.352 73.115 1.00 24.13 +ATOM 438 CD1 ILE A 60 -4.134 100.484 70.706 1.00 22.82 +ATOM 439 N LEU A 61 -0.336 103.327 69.997 1.00 19.58 +ATOM 440 CA LEU A 61 0.683 103.085 68.983 1.00 20.77 +ATOM 441 C LEU A 61 1.983 103.851 69.061 1.00 20.89 +ATOM 442 O LEU A 61 2.969 103.518 68.357 1.00 21.77 +ATOM 443 CB LEU A 61 0.099 103.331 67.584 1.00 21.11 +ATOM 444 CG LEU A 61 -1.273 102.669 67.273 1.00 22.18 +ATOM 445 CD1 LEU A 61 -1.748 103.113 65.889 1.00 23.38 +ATOM 446 CD2 LEU A 61 -1.097 101.161 67.342 1.00 22.72 +ATOM 447 N SER A 62 1.982 104.953 69.802 1.00 19.89 +ATOM 448 CA SER A 62 2.977 105.979 69.631 1.00 22.24 +ATOM 449 C SER A 62 4.398 105.509 69.882 1.00 21.71 +ATOM 450 O SER A 62 5.339 105.897 69.143 1.00 22.56 +ATOM 451 CB SER A 62 2.692 107.153 70.570 1.00 22.14 +ATOM 452 OG SER A 62 1.492 107.798 70.163 1.00 23.43 +ATOM 453 N ALA A 63 4.536 104.662 70.890 1.00 22.10 +ATOM 454 CA ALA A 63 5.852 104.183 71.280 1.00 21.60 +ATOM 455 C ALA A 63 6.420 103.088 70.435 1.00 22.92 +ATOM 456 O ALA A 63 7.576 102.631 70.628 1.00 22.37 +ATOM 457 CB ALA A 63 5.898 103.879 72.768 1.00 23.45 +ATOM 458 N VAL A 64 5.696 102.736 69.386 1.00 21.20 +ATOM 459 CA VAL A 64 6.199 101.856 68.381 1.00 23.31 +ATOM 460 C VAL A 64 7.160 102.524 67.374 1.00 22.90 +ATOM 461 O VAL A 64 7.935 101.871 66.674 1.00 23.41 +ATOM 462 CB VAL A 64 5.029 101.158 67.697 1.00 24.79 +ATOM 463 CG1 VAL A 64 5.528 100.036 66.815 1.00 26.09 +ATOM 464 CG2 VAL A 64 4.102 100.619 68.761 1.00 26.62 +ATOM 465 N PHE A 65 7.152 103.857 67.334 1.00 23.33 +ATOM 466 CA PHE A 65 7.774 104.533 66.209 1.00 22.89 +ATOM 467 C PHE A 65 9.178 105.108 66.465 1.00 23.19 +ATOM 468 O PHE A 65 9.899 105.280 65.478 1.00 27.04 +ATOM 469 CB PHE A 65 6.846 105.641 65.640 1.00 23.45 +ATOM 470 CG PHE A 65 5.586 105.108 65.009 1.00 23.30 +ATOM 471 CD1 PHE A 65 5.628 104.513 63.789 1.00 24.59 +ATOM 472 CD2 PHE A 65 4.443 105.089 65.695 1.00 21.26 +ATOM 473 CE1 PHE A 65 4.497 103.992 63.215 1.00 23.08 +ATOM 474 CE2 PHE A 65 3.283 104.583 65.130 1.00 24.51 +ATOM 475 CZ PHE A 65 3.332 103.986 63.900 1.00 23.04 +ATOM 476 N ASN A 69 12.427 103.716 68.394 1.00 20.59 +ATOM 477 CA ASN A 69 13.677 103.790 67.664 1.00 20.73 +ATOM 478 C ASN A 69 14.772 104.382 68.578 1.00 21.71 +ATOM 479 O ASN A 69 14.876 105.594 68.718 1.00 20.51 +ATOM 480 CB ASN A 69 13.520 104.626 66.428 1.00 22.42 +ATOM 481 CG ASN A 69 14.646 104.405 65.468 1.00 21.78 +ATOM 482 OD1 ASN A 69 15.812 104.500 65.871 1.00 22.32 +ATOM 483 ND2 ASN A 69 14.326 103.948 64.199 1.00 26.01 +ATOM 484 N ARG A 70 15.399 103.500 69.373 1.00 20.96 +ATOM 485 CA ARG A 70 16.308 103.900 70.400 1.00 22.62 +ATOM 486 C ARG A 70 17.648 104.357 69.853 1.00 20.19 +ATOM 487 O ARG A 70 18.514 104.739 70.640 1.00 20.20 +ATOM 488 CB ARG A 70 16.495 102.748 71.410 1.00 23.73 +ATOM 489 CG ARG A 70 15.358 102.607 72.424 1.00 23.60 +ATOM 490 CD ARG A 70 15.439 103.439 73.707 1.00 26.05 +ATOM 491 NE ARG A 70 15.549 104.850 73.347 1.00 23.84 +ATOM 492 CZ ARG A 70 14.532 105.588 72.930 1.00 28.56 +ATOM 493 NH1 ARG A 70 13.281 105.126 73.006 1.00 26.01 +ATOM 494 NH2 ARG A 70 14.772 106.811 72.481 1.00 24.62 +ATOM 495 N VAL A 71 17.837 104.325 68.538 1.00 22.62 +ATOM 496 CA VAL A 71 18.991 105.061 67.914 1.00 21.57 +ATOM 497 C VAL A 71 18.848 106.568 68.226 1.00 21.56 +ATOM 498 O VAL A 71 19.820 107.307 68.400 1.00 23.66 +ATOM 499 CB VAL A 71 19.083 104.773 66.397 1.00 23.55 +ATOM 500 CG1 VAL A 71 20.283 105.475 65.752 1.00 25.06 +ATOM 501 CG2 VAL A 71 19.228 103.262 66.185 1.00 22.34 +ATOM 502 N PHE A 72 17.617 107.000 68.345 1.00 22.63 +ATOM 503 CA PHE A 72 17.273 108.335 68.810 1.00 21.33 +ATOM 504 C PHE A 72 17.182 108.464 70.349 1.00 21.90 +ATOM 505 O PHE A 72 16.091 108.766 70.924 1.00 22.96 +ATOM 506 CB PHE A 72 15.969 108.852 68.132 1.00 22.13 +ATOM 507 CG PHE A 72 16.101 109.092 66.676 1.00 21.19 +ATOM 508 CD1 PHE A 72 16.557 110.307 66.176 1.00 23.39 +ATOM 509 CD2 PHE A 72 15.811 108.088 65.753 1.00 23.09 +ATOM 510 CE1 PHE A 72 16.671 110.470 64.804 1.00 21.17 +ATOM 511 CE2 PHE A 72 15.976 108.268 64.381 1.00 25.46 +ATOM 512 CZ PHE A 72 16.400 109.458 63.929 1.00 23.04 +ATOM 513 N THR A 73 18.349 108.313 70.980 1.00 20.08 +ATOM 514 CA THR A 73 18.540 108.523 72.377 1.00 20.67 +ATOM 515 C THR A 73 19.861 109.321 72.523 1.00 21.91 +ATOM 516 O THR A 73 20.841 108.991 71.868 1.00 22.96 +ATOM 517 CB THR A 73 18.755 107.174 73.129 1.00 21.97 +ATOM 518 OG1 THR A 73 17.656 106.262 72.821 1.00 23.90 +ATOM 519 CG2 THR A 73 18.816 107.450 74.632 1.00 24.34 +ATOM 520 N ASP A 74 19.844 110.342 73.362 1.00 22.88 +ATOM 521 CA ASP A 74 21.108 111.005 73.704 1.00 21.75 +ATOM 522 C ASP A 74 21.814 110.193 74.790 1.00 22.58 +ATOM 523 O ASP A 74 21.413 110.286 75.946 1.00 21.28 +ATOM 524 CB ASP A 74 20.765 112.420 74.155 1.00 22.91 +ATOM 525 CG ASP A 74 21.949 113.212 74.687 1.00 27.94 +ATOM 526 OD1 ASP A 74 23.096 113.054 74.230 1.00 26.73 +ATOM 527 OD2 ASP A 74 21.686 114.045 75.551 1.00 30.09 +ATOM 528 N TYR A 75 22.837 109.439 74.408 1.00 21.89 +ATOM 529 CA TYR A 75 23.722 108.800 75.342 1.00 24.40 +ATOM 530 C TYR A 75 24.930 109.691 75.709 1.00 26.70 +ATOM 531 O TYR A 75 25.677 110.061 74.778 1.00 26.72 +ATOM 532 CB TYR A 75 24.261 107.538 74.722 1.00 23.75 +ATOM 533 CG TYR A 75 23.373 106.309 75.028 1.00 23.51 +ATOM 534 CD1 TYR A 75 22.307 105.990 74.195 1.00 24.63 +ATOM 535 CD2 TYR A 75 23.560 105.547 76.204 1.00 22.95 +ATOM 536 CE1 TYR A 75 21.488 104.877 74.452 1.00 21.82 +ATOM 537 CE2 TYR A 75 22.732 104.455 76.492 1.00 22.52 +ATOM 538 CZ TYR A 75 21.669 104.159 75.643 1.00 21.79 +ATOM 539 OH TYR A 75 20.855 103.055 75.898 1.00 22.89 +ATOM 540 N PRO A 76 25.128 109.964 77.008 1.00 26.44 +ATOM 541 CA PRO A 76 26.341 110.656 77.528 1.00 27.36 +ATOM 542 C PRO A 76 27.579 109.904 77.192 1.00 26.38 +ATOM 543 O PRO A 76 27.614 108.676 77.104 1.00 23.80 +ATOM 544 CB PRO A 76 26.159 110.655 79.042 1.00 29.10 +ATOM 545 CG PRO A 76 24.686 110.527 79.290 1.00 28.71 +ATOM 546 CD PRO A 76 24.245 109.590 78.136 1.00 28.40 +ATOM 547 N GLN A 77 28.683 110.654 77.035 1.00 26.33 +ATOM 548 CA GLN A 77 29.929 109.980 76.761 1.00 24.43 +ATOM 549 C GLN A 77 30.281 109.167 77.950 1.00 24.72 +ATOM 550 O GLN A 77 29.999 109.524 79.110 1.00 30.47 +ATOM 551 CB GLN A 77 31.050 111.033 76.475 1.00 28.64 +ATOM 552 CG GLN A 77 32.326 110.370 75.939 1.00 30.88 +ATOM 553 CD GLN A 77 32.072 109.437 74.792 1.00 31.33 +ATOM 554 OE1 GLN A 77 32.228 108.200 74.951 1.00 31.29 +ATOM 555 NE2 GLN A 77 31.677 110.000 73.661 1.00 30.34 +ATOM 556 N GLY A 78 30.920 108.064 77.697 1.00 26.16 +ATOM 557 CA GLY A 78 31.295 107.212 78.789 1.00 29.03 +ATOM 558 C GLY A 78 30.321 106.032 78.956 1.00 31.36 +ATOM 559 O GLY A 78 30.667 105.065 79.566 1.00 29.63 +ATOM 560 N MET A 79 29.107 106.126 78.418 1.00 31.30 +ATOM 561 CA MET A 79 28.172 104.987 78.374 1.00 28.34 +ATOM 562 C MET A 79 28.242 104.248 77.072 1.00 29.89 +ATOM 563 O MET A 79 28.453 104.840 76.012 1.00 33.13 +ATOM 564 CB MET A 79 26.778 105.508 78.563 1.00 28.71 +ATOM 565 CG MET A 79 26.607 106.186 79.901 1.00 29.21 +ATOM 566 SD MET A 79 24.994 106.872 80.275 1.00 30.60 +ATOM 567 CE MET A 79 24.020 105.349 80.434 1.00 29.93 +ATOM 568 N VAL A 80 28.001 102.961 77.099 1.00 24.64 +ATOM 569 CA VAL A 80 28.036 102.190 75.868 1.00 24.42 +ATOM 570 C VAL A 80 26.642 102.428 75.256 1.00 26.03 +ATOM 571 O VAL A 80 25.617 102.200 75.932 1.00 23.45 +ATOM 572 CB VAL A 80 28.210 100.710 76.161 1.00 26.57 +ATOM 573 CG1 VAL A 80 28.142 99.850 74.896 1.00 27.16 +ATOM 574 CG2 VAL A 80 29.510 100.458 76.908 1.00 28.57 +ATOM 575 N ASP A 81 26.633 102.806 73.996 1.00 21.65 +ATOM 576 CA ASP A 81 25.380 103.038 73.202 1.00 25.71 +ATOM 577 C ASP A 81 25.144 101.801 72.337 1.00 24.84 +ATOM 578 O ASP A 81 25.615 101.670 71.186 1.00 24.65 +ATOM 579 CB ASP A 81 25.540 104.274 72.332 1.00 25.10 +ATOM 580 CG ASP A 81 24.239 104.805 71.789 1.00 25.35 +ATOM 581 OD1 ASP A 81 23.363 104.009 71.327 1.00 23.36 +ATOM 582 OD2 ASP A 81 24.101 106.067 71.794 1.00 21.02 +ATOM 583 N PHE A 82 24.385 100.869 72.899 1.00 23.06 +ATOM 584 CA PHE A 82 24.062 99.604 72.217 1.00 23.16 +ATOM 585 C PHE A 82 23.438 99.813 70.846 1.00 21.76 +ATOM 586 O PHE A 82 23.623 99.036 69.928 1.00 23.56 +ATOM 587 CB PHE A 82 23.108 98.853 73.165 1.00 23.80 +ATOM 588 CG PHE A 82 22.616 97.513 72.689 1.00 23.91 +ATOM 589 CD1 PHE A 82 23.328 96.382 72.989 1.00 24.34 +ATOM 590 CD2 PHE A 82 21.358 97.374 72.105 1.00 24.64 +ATOM 591 CE1 PHE A 82 22.895 95.137 72.642 1.00 26.66 +ATOM 592 CE2 PHE A 82 20.882 96.120 71.754 1.00 23.39 +ATOM 593 CZ PHE A 82 21.614 94.995 72.062 1.00 25.31 +ATOM 594 N PHE A 83 22.644 100.871 70.733 1.00 21.17 +ATOM 595 CA PHE A 83 21.766 101.060 69.569 1.00 22.68 +ATOM 596 C PHE A 83 22.598 101.629 68.399 1.00 22.80 +ATOM 597 O PHE A 83 22.522 101.181 67.255 1.00 26.03 +ATOM 598 CB PHE A 83 20.575 101.937 69.981 1.00 20.87 +ATOM 599 CG PHE A 83 19.747 101.292 71.074 1.00 20.60 +ATOM 600 CD1 PHE A 83 18.908 100.229 70.778 1.00 23.12 +ATOM 601 CD2 PHE A 83 19.865 101.715 72.387 1.00 22.19 +ATOM 602 CE1 PHE A 83 18.210 99.614 71.790 1.00 21.49 +ATOM 603 CE2 PHE A 83 19.159 101.112 73.412 1.00 23.81 +ATOM 604 CZ PHE A 83 18.315 100.052 73.092 1.00 22.49 +ATOM 605 N LYS A 84 23.369 102.658 68.697 1.00 22.44 +ATOM 606 CA LYS A 84 24.194 103.250 67.644 1.00 23.88 +ATOM 607 C LYS A 84 25.339 102.296 67.298 1.00 24.50 +ATOM 608 O LYS A 84 25.722 102.184 66.114 1.00 29.93 +ATOM 609 CB LYS A 84 24.712 104.655 68.065 1.00 23.35 +ATOM 610 CG LYS A 84 23.630 105.689 68.179 1.00 21.95 +ATOM 611 CD LYS A 84 24.164 107.123 68.153 1.00 21.65 +ATOM 612 CE LYS A 84 23.028 108.112 68.252 1.00 21.14 +ATOM 613 NZ LYS A 84 22.357 108.131 69.592 1.00 20.66 +ATOM 614 N ASN A 85 25.852 101.552 68.281 1.00 23.89 +ATOM 615 CA ASN A 85 26.802 100.475 67.978 1.00 26.36 +ATOM 616 C ASN A 85 26.257 99.469 66.933 1.00 28.64 +ATOM 617 O ASN A 85 27.012 98.918 66.179 1.00 30.93 +ATOM 618 CB ASN A 85 27.241 99.754 69.243 1.00 25.95 +ATOM 619 CG ASN A 85 28.531 100.287 69.816 1.00 27.46 +ATOM 620 OD1 ASN A 85 29.638 99.877 69.442 1.00 31.04 +ATOM 621 ND2 ASN A 85 28.404 101.284 70.679 1.00 27.22 +ATOM 622 N SER A 86 24.930 99.250 66.898 1.00 29.86 +ATOM 623 CA SER A 86 24.303 98.328 65.954 1.00 29.32 +ATOM 624 C SER A 86 24.065 98.946 64.602 1.00 26.05 +ATOM 625 O SER A 86 23.669 98.220 63.688 1.00 26.06 +ATOM 626 CB SER A 86 22.909 97.813 66.492 1.00 32.56 +ATOM 627 OG SER A 86 21.850 98.806 66.240 1.00 32.83 +ATOM 628 N CYS A 87 24.389 100.240 64.425 1.00 23.85 +ATOM 629 CA CYS A 87 24.143 100.873 63.151 1.00 24.20 +ATOM 630 C CYS A 87 25.402 100.725 62.261 1.00 26.27 +ATOM 631 O CYS A 87 26.467 100.644 62.795 1.00 29.97 +ATOM 632 CB CYS A 87 23.778 102.323 63.380 1.00 24.70 +ATOM 633 SG CYS A 87 22.135 102.605 64.125 1.00 25.33 +ATOM 634 N PRO A 88 25.267 100.744 60.936 1.00 28.37 +ATOM 635 CA PRO A 88 24.017 101.010 60.237 1.00 29.68 +ATOM 636 C PRO A 88 23.081 99.787 59.989 1.00 31.82 +ATOM 637 O PRO A 88 21.979 99.986 59.504 1.00 28.91 +ATOM 638 CB PRO A 88 24.501 101.559 58.868 1.00 29.73 +ATOM 639 CG PRO A 88 25.692 100.683 58.599 1.00 27.13 +ATOM 640 CD PRO A 88 26.384 100.520 59.885 1.00 31.19 +ATOM 641 N ALA A 89 23.493 98.562 60.294 1.00 30.86 +ATOM 642 CA ALA A 89 22.589 97.398 60.078 1.00 30.00 +ATOM 643 C ALA A 89 21.242 97.601 60.813 1.00 29.74 +ATOM 644 O ALA A 89 20.142 97.387 60.206 1.00 29.30 +ATOM 645 CB ALA A 89 23.248 96.111 60.527 1.00 30.23 +ATOM 646 N GLY A 90 21.369 98.074 62.048 1.00 28.60 +ATOM 647 CA GLY A 90 20.266 98.450 62.913 1.00 27.98 +ATOM 648 C GLY A 90 19.934 97.409 63.967 1.00 28.62 +ATOM 649 O GLY A 90 20.799 96.642 64.429 1.00 26.29 +ATOM 650 N TYR A 91 18.679 97.400 64.432 1.00 25.60 +ATOM 651 CA TYR A 91 18.336 96.571 65.577 1.00 21.79 +ATOM 652 C TYR A 91 16.840 96.200 65.475 1.00 23.53 +ATOM 653 O TYR A 91 16.112 96.769 64.636 1.00 20.52 +ATOM 654 CB TYR A 91 18.658 97.277 66.947 1.00 21.37 +ATOM 655 CG TYR A 91 17.646 98.258 67.456 1.00 20.99 +ATOM 656 CD1 TYR A 91 17.478 99.505 66.867 1.00 23.02 +ATOM 657 CD2 TYR A 91 16.772 97.918 68.513 1.00 20.01 +ATOM 658 CE1 TYR A 91 16.507 100.399 67.310 1.00 22.83 +ATOM 659 CE2 TYR A 91 15.815 98.795 68.948 1.00 23.01 +ATOM 660 CZ TYR A 91 15.653 100.038 68.315 1.00 22.02 +ATOM 661 OH TYR A 91 14.682 100.853 68.802 1.00 19.89 +ATOM 662 N THR A 92 16.434 95.293 66.327 1.00 24.80 +ATOM 663 CA THR A 92 14.987 94.871 66.404 1.00 20.99 +ATOM 664 C THR A 92 14.544 94.863 67.827 1.00 22.32 +ATOM 665 O THR A 92 15.322 94.866 68.751 1.00 21.53 +ATOM 666 CB THR A 92 14.763 93.500 65.766 1.00 23.70 +ATOM 667 OG1 THR A 92 13.381 93.152 65.827 1.00 22.30 +ATOM 668 CG2 THR A 92 15.605 92.445 66.423 1.00 25.00 +ATOM 669 N TRP A 93 13.234 94.893 68.052 1.00 19.93 +ATOM 670 CA TRP A 93 12.763 94.860 69.370 1.00 19.66 +ATOM 671 C TRP A 93 11.374 94.230 69.368 1.00 19.74 +ATOM 672 O TRP A 93 10.690 94.268 68.343 1.00 20.29 +ATOM 673 CB TRP A 93 12.743 96.269 70.007 1.00 19.30 +ATOM 674 CG TRP A 93 11.926 97.302 69.297 1.00 19.43 +ATOM 675 CD1 TRP A 93 12.386 98.255 68.430 1.00 20.20 +ATOM 676 CD2 TRP A 93 10.535 97.581 69.482 1.00 19.41 +ATOM 677 NE1 TRP A 93 11.385 99.082 68.059 1.00 21.99 +ATOM 678 CE2 TRP A 93 10.235 98.702 68.699 1.00 20.79 +ATOM 679 CE3 TRP A 93 9.516 96.984 70.239 1.00 19.65 +ATOM 680 CZ2 TRP A 93 8.917 99.200 68.563 1.00 22.19 +ATOM 681 CZ3 TRP A 93 8.230 97.468 70.097 1.00 19.47 +ATOM 682 CH2 TRP A 93 7.962 98.600 69.265 1.00 20.99 +ATOM 683 N GLN A 94 11.015 93.772 70.567 1.00 19.51 +ATOM 684 CA GLN A 94 9.726 93.140 70.862 1.00 20.46 +ATOM 685 C GLN A 94 9.246 93.642 72.194 1.00 20.11 +ATOM 686 O GLN A 94 9.982 93.784 73.154 1.00 22.09 +ATOM 687 CB GLN A 94 9.865 91.592 70.889 1.00 21.50 +ATOM 688 CG GLN A 94 10.788 91.016 71.940 1.00 29.41 +ATOM 689 CD GLN A 94 10.493 89.561 72.321 1.00 34.92 +ATOM 690 OE1 GLN A 94 11.111 88.577 71.757 1.00 38.77 +ATOM 691 NE2 GLN A 94 9.586 89.388 73.307 1.00 32.57 +ATOM 692 N ARG A 95 7.953 93.961 72.290 1.00 19.87 +ATOM 693 CA ARG A 95 7.400 94.557 73.476 1.00 19.72 +ATOM 694 C ARG A 95 5.988 94.045 73.751 1.00 17.91 +ATOM 695 O ARG A 95 5.226 93.825 72.814 1.00 19.75 +ATOM 696 CB ARG A 95 7.291 96.109 73.307 1.00 21.44 +ATOM 697 CG ARG A 95 6.830 96.858 74.523 1.00 23.13 +ATOM 698 CD ARG A 95 6.868 98.379 74.203 1.00 22.56 +ATOM 699 NE ARG A 95 8.288 98.803 74.142 1.00 22.67 +ATOM 700 CZ ARG A 95 8.735 99.828 73.411 1.00 25.82 +ATOM 701 NH1 ARG A 95 7.861 100.540 72.695 1.00 25.07 +ATOM 702 NH2 ARG A 95 10.048 100.164 73.403 1.00 25.41 +ATOM 703 N SER A 96 5.727 93.843 75.024 1.00 16.58 +ATOM 704 CA SER A 96 4.386 93.616 75.553 1.00 19.57 +ATOM 705 C SER A 96 3.896 94.903 76.228 1.00 20.50 +ATOM 706 O SER A 96 4.662 95.608 76.877 1.00 20.34 +ATOM 707 CB SER A 96 4.356 92.445 76.500 1.00 19.25 +ATOM 708 OG SER A 96 4.810 91.217 75.907 1.00 24.51 +ATOM 709 N LEU A 97 2.614 95.193 76.072 1.00 19.87 +ATOM 710 CA LEU A 97 1.935 96.335 76.687 1.00 19.52 +ATOM 711 C LEU A 97 0.754 95.758 77.466 1.00 20.98 +ATOM 712 O LEU A 97 -0.127 95.276 76.866 1.00 24.28 +ATOM 713 CB LEU A 97 1.375 97.302 75.624 1.00 19.57 +ATOM 714 CG LEU A 97 2.322 98.131 74.750 1.00 22.79 +ATOM 715 CD1 LEU A 97 2.919 97.249 73.681 1.00 22.29 +ATOM 716 CD2 LEU A 97 1.609 99.324 74.130 1.00 24.29 +ATOM 717 N LEU A 98 0.792 95.804 78.786 1.00 19.47 +ATOM 718 CA LEU A 98 -0.278 95.329 79.633 1.00 22.96 +ATOM 719 C LEU A 98 -0.899 96.544 80.268 1.00 23.86 +ATOM 720 O LEU A 98 -0.345 97.176 81.197 1.00 20.30 +ATOM 721 CB LEU A 98 0.185 94.424 80.699 1.00 23.19 +ATOM 722 CG LEU A 98 0.819 93.092 80.295 1.00 29.10 +ATOM 723 CD1 LEU A 98 0.004 92.428 79.166 1.00 33.52 +ATOM 724 CD2 LEU A 98 2.241 93.096 79.956 1.00 31.46 +ATOM 725 N PHE A 99 -2.104 96.825 79.785 1.00 21.52 +ATOM 726 CA PHE A 99 -2.890 97.927 80.340 1.00 21.07 +ATOM 727 C PHE A 99 -3.682 97.536 81.586 1.00 23.18 +ATOM 728 O PHE A 99 -4.073 96.372 81.781 1.00 24.37 +ATOM 729 CB PHE A 99 -3.885 98.402 79.252 1.00 21.79 +ATOM 730 CG PHE A 99 -3.229 99.033 78.086 1.00 21.17 +ATOM 731 CD1 PHE A 99 -2.972 100.382 78.115 1.00 23.27 +ATOM 732 CD2 PHE A 99 -2.884 98.336 77.000 1.00 21.86 +ATOM 733 CE1 PHE A 99 -2.338 100.994 77.074 1.00 23.22 +ATOM 734 CE2 PHE A 99 -2.277 98.938 75.921 1.00 23.08 +ATOM 735 CZ PHE A 99 -1.996 100.299 75.970 1.00 22.41 +ATOM 736 N GLU A 100 -3.979 98.513 82.428 1.00 21.42 +ATOM 737 CA GLU A 100 -4.566 98.250 83.715 1.00 24.83 +ATOM 738 C GLU A 100 -5.969 97.726 83.670 1.00 22.40 +ATOM 739 O GLU A 100 -6.399 97.124 84.640 1.00 25.52 +ATOM 740 CB GLU A 100 -4.548 99.435 84.691 1.00 27.30 +ATOM 741 CG GLU A 100 -5.202 100.676 84.125 1.00 27.73 +ATOM 742 CD GLU A 100 -5.465 101.742 85.164 1.00 34.11 +ATOM 743 OE1 GLU A 100 -4.579 102.577 85.420 1.00 28.67 +ATOM 744 OE2 GLU A 100 -6.549 101.706 85.755 1.00 35.02 +ATOM 745 N ASP A 101 -6.659 97.889 82.577 1.00 23.45 +ATOM 746 CA ASP A 101 -8.034 97.331 82.472 1.00 24.24 +ATOM 747 C ASP A 101 -8.100 96.039 81.662 1.00 25.65 +ATOM 748 O ASP A 101 -9.144 95.728 81.066 1.00 24.65 +ATOM 749 CB ASP A 101 -8.997 98.356 81.917 1.00 26.48 +ATOM 750 CG ASP A 101 -8.609 98.869 80.537 1.00 28.08 +ATOM 751 OD1 ASP A 101 -7.550 98.441 79.971 1.00 25.50 +ATOM 752 OD2 ASP A 101 -9.349 99.765 80.033 1.00 29.54 +ATOM 753 N GLY A 102 -6.952 95.349 81.578 1.00 22.81 +ATOM 754 CA GLY A 102 -6.837 94.026 81.024 1.00 25.13 +ATOM 755 C GLY A 102 -6.563 93.962 79.557 1.00 23.72 +ATOM 756 O GLY A 102 -6.294 92.878 79.013 1.00 24.04 +ATOM 757 N ALA A 103 -6.530 95.092 78.884 1.00 22.10 +ATOM 758 CA ALA A 103 -6.196 95.070 77.494 1.00 19.95 +ATOM 759 C ALA A 103 -4.717 94.703 77.377 1.00 19.62 +ATOM 760 O ALA A 103 -3.946 95.040 78.201 1.00 21.80 +ATOM 761 CB ALA A 103 -6.466 96.397 76.786 1.00 22.98 +ATOM 762 N VAL A 104 -4.373 94.060 76.282 1.00 19.85 +ATOM 763 CA VAL A 104 -3.020 93.575 76.032 1.00 19.90 +ATOM 764 C VAL A 104 -2.644 93.845 74.595 1.00 20.04 +ATOM 765 O VAL A 104 -3.370 93.502 73.655 1.00 19.97 +ATOM 766 CB VAL A 104 -2.852 92.043 76.356 1.00 21.19 +ATOM 767 CG1 VAL A 104 -1.427 91.601 75.992 1.00 22.22 +ATOM 768 CG2 VAL A 104 -3.184 91.788 77.783 1.00 20.21 +ATOM 769 N CYS A 105 -1.438 94.398 74.381 1.00 20.16 +ATOM 770 CA CYS A 105 -0.911 94.561 73.052 1.00 17.60 +ATOM 771 C CYS A 105 0.496 93.908 72.958 1.00 19.50 +ATOM 772 O CYS A 105 1.215 93.911 73.943 1.00 20.48 +ATOM 773 CB CYS A 105 -0.791 96.029 72.605 1.00 21.84 +ATOM 774 SG CYS A 105 -2.418 96.852 72.634 1.00 21.71 +ATOM 775 N THR A 106 0.841 93.493 71.752 1.00 18.20 +ATOM 776 CA THR A 106 2.187 93.068 71.363 1.00 21.13 +ATOM 777 C THR A 106 2.622 93.912 70.236 1.00 21.11 +ATOM 778 O THR A 106 1.861 94.265 69.307 1.00 21.26 +ATOM 779 CB THR A 106 2.229 91.578 70.935 1.00 22.93 +ATOM 780 OG1 THR A 106 1.828 90.740 72.022 1.00 26.48 +ATOM 781 CG2 THR A 106 3.607 91.228 70.590 1.00 25.07 +ATOM 782 N ALA A 107 3.882 94.290 70.255 1.00 20.41 +ATOM 783 CA ALA A 107 4.389 95.118 69.178 1.00 18.70 +ATOM 784 C ALA A 107 5.823 94.700 68.884 1.00 22.78 +ATOM 785 O ALA A 107 6.501 94.163 69.770 1.00 22.11 +ATOM 786 CB ALA A 107 4.390 96.567 69.611 1.00 20.61 +ATOM 787 N SER A 108 6.228 94.909 67.655 1.00 23.79 +ATOM 788 CA SER A 108 7.592 94.570 67.229 1.00 27.58 +ATOM 789 C SER A 108 8.037 95.489 66.102 1.00 27.03 +ATOM 790 O SER A 108 7.220 96.053 65.345 1.00 24.95 +ATOM 791 CB SER A 108 7.676 93.095 66.847 1.00 27.33 +ATOM 792 OG SER A 108 8.961 92.545 66.883 1.00 33.54 +ATOM 793 N ALA A 109 9.346 95.744 66.014 1.00 24.91 +ATOM 794 CA ALA A 109 9.841 96.498 64.914 1.00 24.15 +ATOM 795 C ALA A 109 11.261 96.154 64.496 1.00 24.09 +ATOM 796 O ALA A 109 12.021 95.502 65.238 1.00 22.94 +ATOM 797 CB ALA A 109 9.759 97.950 65.235 1.00 26.43 +ATOM 798 N ASP A 110 11.586 96.564 63.275 1.00 24.99 +ATOM 799 CA ASP A 110 12.906 96.350 62.693 1.00 26.14 +ATOM 800 C ASP A 110 13.386 97.686 62.188 1.00 24.63 +ATOM 801 O ASP A 110 12.716 98.330 61.368 1.00 26.77 +ATOM 802 CB ASP A 110 12.750 95.387 61.557 1.00 27.33 +ATOM 803 CG ASP A 110 14.046 95.158 60.754 1.00 34.02 +ATOM 804 OD1 ASP A 110 14.551 96.068 60.087 1.00 37.49 +ATOM 805 OD2 ASP A 110 14.481 94.000 60.738 1.00 39.73 +ATOM 806 N ILE A 111 14.521 98.161 62.693 1.00 24.53 +ATOM 807 CA ILE A 111 15.106 99.418 62.236 1.00 23.98 +ATOM 808 C ILE A 111 16.379 99.147 61.390 1.00 26.24 +ATOM 809 O ILE A 111 17.240 98.356 61.778 1.00 25.79 +ATOM 810 CB ILE A 111 15.529 100.286 63.433 1.00 27.25 +ATOM 811 CG1 ILE A 111 14.325 100.773 64.243 1.00 27.86 +ATOM 812 CG2 ILE A 111 16.274 101.548 63.006 1.00 27.83 +ATOM 813 CD1 ILE A 111 13.693 99.794 65.219 1.00 26.86 +ATOM 814 N THR A 112 16.468 99.800 60.233 1.00 29.03 +ATOM 815 CA THR A 112 17.657 99.741 59.359 1.00 28.55 +ATOM 816 C THR A 112 18.045 101.158 58.927 1.00 28.17 +ATOM 817 O THR A 112 17.173 102.017 58.775 1.00 26.89 +ATOM 818 CB THR A 112 17.331 98.937 58.089 1.00 32.64 +ATOM 819 OG1 THR A 112 16.812 97.633 58.434 1.00 32.59 +ATOM 820 CG2 THR A 112 18.593 98.755 57.248 1.00 34.81 +ATOM 821 N VAL A 113 19.355 101.389 58.685 1.00 27.21 +ATOM 822 CA VAL A 113 19.826 102.665 58.184 1.00 27.21 +ATOM 823 C VAL A 113 20.242 102.485 56.721 1.00 27.34 +ATOM 824 O VAL A 113 20.985 101.543 56.423 1.00 29.53 +ATOM 825 CB VAL A 113 21.033 103.206 58.959 1.00 27.04 +ATOM 826 CG1 VAL A 113 21.432 104.567 58.399 1.00 30.14 +ATOM 827 CG2 VAL A 113 20.675 103.372 60.449 1.00 29.83 +ATOM 828 N SER A 114 19.742 103.356 55.852 1.00 30.79 +ATOM 829 CA SER A 114 20.272 103.464 54.472 1.00 33.58 +ATOM 830 C SER A 114 21.258 104.626 54.550 1.00 27.89 +ATOM 831 O SER A 114 20.864 105.773 54.702 1.00 29.68 +ATOM 832 CB SER A 114 19.199 103.769 53.465 1.00 37.25 +ATOM 833 OG SER A 114 18.844 102.553 52.819 1.00 43.47 +ATOM 834 N VAL A 115 22.530 104.300 54.561 1.00 28.26 +ATOM 835 CA VAL A 115 23.568 105.329 54.708 1.00 36.31 +ATOM 836 C VAL A 115 23.590 106.271 53.508 1.00 33.20 +ATOM 837 O VAL A 115 23.831 107.424 53.653 1.00 36.91 +ATOM 838 CB VAL A 115 24.974 104.722 54.922 1.00 37.50 +ATOM 839 CG1 VAL A 115 25.094 104.157 56.331 1.00 36.77 +ATOM 840 CG2 VAL A 115 25.275 103.653 53.884 1.00 45.73 +ATOM 841 N GLU A 116 23.292 105.731 52.342 1.00 37.88 +ATOM 842 CA GLU A 116 23.302 106.502 51.122 1.00 38.59 +ATOM 843 C GLU A 116 22.170 107.538 51.112 1.00 39.25 +ATOM 844 O GLU A 116 22.296 108.636 50.524 1.00 37.71 +ATOM 845 CB GLU A 116 23.328 105.554 49.895 1.00 51.94 +ATOM 846 CG GLU A 116 24.553 104.641 49.745 1.00 65.54 +ATOM 847 CD GLU A 116 24.458 103.348 50.575 1.00 79.96 +ATOM 848 OE1 GLU A 116 23.350 102.996 51.072 1.00 82.12 +ATOM 849 OE2 GLU A 116 25.505 102.670 50.740 1.00 95.98 +ATOM 850 N GLU A 117 21.064 107.235 51.775 1.00 31.91 +ATOM 851 CA GLU A 117 19.943 108.147 51.831 1.00 32.04 +ATOM 852 C GLU A 117 19.935 108.981 53.102 1.00 32.09 +ATOM 853 O GLU A 117 19.118 109.894 53.273 1.00 34.73 +ATOM 854 CB GLU A 117 18.639 107.342 51.757 1.00 34.88 +ATOM 855 CG GLU A 117 18.512 106.355 50.616 1.00 37.91 +ATOM 856 CD GLU A 117 17.208 105.588 50.718 1.00 38.73 +ATOM 857 OE1 GLU A 117 16.111 106.204 50.722 1.00 48.29 +ATOM 858 OE2 GLU A 117 17.294 104.385 50.863 1.00 39.26 +ATOM 859 N ASN A 118 20.849 108.649 54.012 1.00 31.70 +ATOM 860 CA ASN A 118 20.868 109.258 55.302 1.00 31.99 +ATOM 861 C ASN A 118 19.447 109.089 55.950 1.00 29.36 +ATOM 862 O ASN A 118 18.896 110.021 56.481 1.00 28.13 +ATOM 863 CB ASN A 118 21.316 110.701 55.123 1.00 35.27 +ATOM 864 CG ASN A 118 21.531 111.392 56.410 1.00 36.72 +ATOM 865 OD1 ASN A 118 22.034 110.799 57.380 1.00 35.40 +ATOM 866 ND2 ASN A 118 21.139 112.680 56.454 1.00 39.97 +ATOM 867 N CYS A 119 18.883 107.872 55.887 1.00 30.85 +ATOM 868 CA CYS A 119 17.424 107.671 56.214 1.00 28.67 +ATOM 869 C CYS A 119 17.252 106.352 56.938 1.00 27.33 +ATOM 870 O CYS A 119 17.850 105.381 56.565 1.00 31.19 +ATOM 871 CB CYS A 119 16.576 107.664 54.915 1.00 31.58 +ATOM 872 SG CYS A 119 14.774 107.496 55.150 1.00 35.03 +ATOM 873 N PHE A 120 16.420 106.332 57.969 1.00 28.48 +ATOM 874 CA PHE A 120 16.012 105.103 58.614 1.00 26.95 +ATOM 875 C PHE A 120 14.757 104.496 57.921 1.00 25.81 +ATOM 876 O PHE A 120 13.863 105.215 57.544 1.00 27.73 +ATOM 877 CB PHE A 120 15.590 105.397 60.075 1.00 28.78 +ATOM 878 CG PHE A 120 16.719 105.809 60.968 1.00 26.58 +ATOM 879 CD1 PHE A 120 17.207 107.094 60.928 1.00 22.86 +ATOM 880 CD2 PHE A 120 17.304 104.889 61.801 1.00 25.38 +ATOM 881 CE1 PHE A 120 18.241 107.456 61.752 1.00 24.77 +ATOM 882 CE2 PHE A 120 18.366 105.234 62.609 1.00 27.57 +ATOM 883 CZ PHE A 120 18.829 106.508 62.575 1.00 26.44 +ATOM 884 N TYR A 121 14.728 103.183 57.850 1.00 27.58 +ATOM 885 CA TYR A 121 13.577 102.424 57.412 1.00 27.94 +ATOM 886 C TYR A 121 13.090 101.658 58.648 1.00 27.43 +ATOM 887 O TYR A 121 13.837 100.896 59.258 1.00 29.02 +ATOM 888 CB TYR A 121 13.917 101.499 56.233 1.00 30.56 +ATOM 889 CG TYR A 121 14.011 102.302 54.943 1.00 33.04 +ATOM 890 CD1 TYR A 121 15.176 103.012 54.621 1.00 35.82 +ATOM 891 CD2 TYR A 121 12.906 102.440 54.105 1.00 34.97 +ATOM 892 CE1 TYR A 121 15.229 103.798 53.478 1.00 37.83 +ATOM 893 CE2 TYR A 121 12.950 103.214 52.949 1.00 38.74 +ATOM 894 CZ TYR A 121 14.109 103.894 52.629 1.00 43.51 +ATOM 895 OH TYR A 121 14.131 104.696 51.479 1.00 39.64 +ATOM 896 N HIS A 122 11.820 101.876 58.987 1.00 24.56 +ATOM 897 CA HIS A 122 11.264 101.413 60.218 1.00 24.01 +ATOM 898 C HIS A 122 9.993 100.669 59.851 1.00 24.47 +ATOM 899 O HIS A 122 9.089 101.260 59.291 1.00 24.13 +ATOM 900 CB HIS A 122 10.975 102.597 61.127 1.00 24.19 +ATOM 901 CG HIS A 122 10.733 102.262 62.578 1.00 23.63 +ATOM 902 ND1 HIS A 122 11.650 102.537 63.582 1.00 22.91 +ATOM 903 CD2 HIS A 122 9.689 101.624 63.176 1.00 23.79 +ATOM 904 CE1 HIS A 122 11.150 102.110 64.734 1.00 24.66 +ATOM 905 NE2 HIS A 122 9.942 101.585 64.521 1.00 21.85 +ATOM 906 N GLU A 123 9.998 99.375 60.126 1.00 25.03 +ATOM 907 CA GLU A 123 8.880 98.491 59.835 1.00 28.92 +ATOM 908 C GLU A 123 8.376 97.868 61.101 1.00 26.34 +ATOM 909 O GLU A 123 9.151 97.245 61.807 1.00 27.46 +ATOM 910 CB GLU A 123 9.335 97.334 58.936 1.00 34.85 +ATOM 911 CG GLU A 123 10.029 97.778 57.680 1.00 41.98 +ATOM 912 CD GLU A 123 9.223 97.485 56.409 1.00 49.63 +ATOM 913 OE1 GLU A 123 8.033 97.045 56.479 1.00 50.85 +ATOM 914 OE2 GLU A 123 9.806 97.709 55.326 1.00 59.23 +ATOM 915 N SER A 124 7.075 97.996 61.378 1.00 23.41 +ATOM 916 CA SER A 124 6.581 97.551 62.644 1.00 23.88 +ATOM 917 C SER A 124 5.267 96.788 62.503 1.00 25.86 +ATOM 918 O SER A 124 4.581 96.912 61.473 1.00 21.30 +ATOM 919 CB SER A 124 6.369 98.730 63.581 1.00 22.62 +ATOM 920 OG SER A 124 7.415 99.693 63.470 1.00 24.57 +ATOM 921 N LYS A 125 4.927 96.066 63.564 1.00 24.50 +ATOM 922 CA LYS A 125 3.692 95.293 63.658 1.00 25.31 +ATOM 923 C LYS A 125 3.083 95.490 65.023 1.00 26.30 +ATOM 924 O LYS A 125 3.784 95.629 65.998 1.00 26.82 +ATOM 925 CB LYS A 125 3.916 93.812 63.445 1.00 27.15 +ATOM 926 CG LYS A 125 4.990 93.198 64.281 1.00 33.90 +ATOM 927 CD LYS A 125 4.828 91.677 64.361 1.00 43.84 +ATOM 928 CE LYS A 125 3.723 91.244 65.324 1.00 46.32 +ATOM 929 NZ LYS A 125 3.610 89.753 65.264 1.00 48.45 +ATOM 930 N PHE A 126 1.737 95.541 65.098 1.00 22.35 +ATOM 931 CA PHE A 126 1.038 95.856 66.329 1.00 20.25 +ATOM 932 C PHE A 126 -0.237 95.043 66.376 1.00 22.53 +ATOM 933 O PHE A 126 -0.956 95.095 65.393 1.00 24.97 +ATOM 934 CB PHE A 126 0.691 97.347 66.383 1.00 21.84 +ATOM 935 CG PHE A 126 0.226 97.821 67.720 1.00 22.28 +ATOM 936 CD1 PHE A 126 -1.112 97.726 68.096 1.00 21.56 +ATOM 937 CD2 PHE A 126 1.120 98.318 68.682 1.00 22.19 +ATOM 938 CE1 PHE A 126 -1.507 98.139 69.365 1.00 19.92 +ATOM 939 CE2 PHE A 126 0.714 98.713 69.941 1.00 21.78 +ATOM 940 CZ PHE A 126 -0.625 98.683 70.277 1.00 21.02 +ATOM 941 N HIS A 127 -0.473 94.319 67.454 1.00 22.11 +ATOM 942 CA HIS A 127 -1.695 93.523 67.657 1.00 23.99 +ATOM 943 C HIS A 127 -2.198 93.847 69.058 1.00 22.22 +ATOM 944 O HIS A 127 -1.459 93.760 70.094 1.00 22.49 +ATOM 945 CB HIS A 127 -1.390 92.006 67.365 1.00 26.89 +ATOM 946 CG HIS A 127 -2.556 91.119 66.881 1.00 35.72 +ATOM 947 ND1 HIS A 127 -3.772 91.579 66.390 1.00 43.68 +ATOM 948 CD2 HIS A 127 -2.614 89.758 66.739 1.00 38.34 +ATOM 949 CE1 HIS A 127 -4.539 90.549 66.026 1.00 33.46 +ATOM 950 NE2 HIS A 127 -3.854 89.442 66.212 1.00 41.69 +ATOM 951 N GLY A 128 -3.482 94.225 69.149 1.00 19.68 +ATOM 952 CA GLY A 128 -4.011 94.540 70.444 1.00 19.81 +ATOM 953 C GLY A 128 -5.332 93.832 70.642 1.00 22.89 +ATOM 954 O GLY A 128 -6.093 93.691 69.691 1.00 22.88 +ATOM 955 N VAL A 129 -5.599 93.442 71.876 1.00 21.29 +ATOM 956 CA VAL A 129 -6.832 92.770 72.192 1.00 21.61 +ATOM 957 C VAL A 129 -7.429 93.277 73.458 1.00 23.83 +ATOM 958 O VAL A 129 -6.757 93.635 74.424 1.00 22.31 +ATOM 959 CB VAL A 129 -6.656 91.218 72.334 1.00 22.05 +ATOM 960 CG1 VAL A 129 -6.579 90.565 70.971 1.00 20.32 +ATOM 961 CG2 VAL A 129 -5.440 90.844 73.185 1.00 21.94 +ATOM 962 N ASN A 130 -8.767 93.158 73.519 1.00 23.09 +ATOM 963 CA ASN A 130 -9.514 93.310 74.704 1.00 21.80 +ATOM 964 C ASN A 130 -9.545 94.684 75.395 1.00 21.92 +ATOM 965 O ASN A 130 -9.569 94.761 76.591 1.00 24.79 +ATOM 966 CB ASN A 130 -9.186 92.213 75.684 1.00 23.53 +ATOM 967 CG ASN A 130 -9.736 90.849 75.174 1.00 26.10 +ATOM 968 OD1 ASN A 130 -10.831 90.805 74.567 1.00 28.15 +ATOM 969 ND2 ASN A 130 -8.973 89.796 75.371 1.00 27.24 +ATOM 970 N PHE A 131 -9.555 95.717 74.587 1.00 23.58 +ATOM 971 CA PHE A 131 -9.912 97.060 75.074 1.00 21.91 +ATOM 972 C PHE A 131 -11.416 97.127 75.355 1.00 23.94 +ATOM 973 O PHE A 131 -12.171 96.883 74.448 1.00 26.11 +ATOM 974 CB PHE A 131 -9.565 98.116 74.093 1.00 23.80 +ATOM 975 CG PHE A 131 -8.077 98.352 74.036 1.00 24.18 +ATOM 976 CD1 PHE A 131 -7.469 99.082 75.016 1.00 25.19 +ATOM 977 CD2 PHE A 131 -7.311 97.787 73.048 1.00 24.75 +ATOM 978 CE1 PHE A 131 -6.092 99.283 74.969 1.00 24.51 +ATOM 979 CE2 PHE A 131 -5.935 97.976 73.030 1.00 24.63 +ATOM 980 CZ PHE A 131 -5.347 98.693 74.033 1.00 23.41 +ATOM 981 N PRO A 132 -11.787 97.427 76.596 1.00 25.15 +ATOM 982 CA PRO A 132 -13.247 97.523 76.969 1.00 29.20 +ATOM 983 C PRO A 132 -13.930 98.625 76.165 1.00 31.34 +ATOM 984 O PRO A 132 -13.347 99.678 75.933 1.00 25.75 +ATOM 985 CB PRO A 132 -13.221 97.827 78.435 1.00 28.71 +ATOM 986 CG PRO A 132 -12.111 98.794 78.625 1.00 29.24 +ATOM 987 CD PRO A 132 -11.062 98.512 77.658 1.00 28.38 +ATOM 988 N ALA A 133 -15.157 98.378 75.700 1.00 27.33 +ATOM 989 CA ALA A 133 -15.874 99.335 74.910 1.00 29.08 +ATOM 990 C ALA A 133 -16.046 100.632 75.669 1.00 25.91 +ATOM 991 O ALA A 133 -16.046 101.669 75.076 1.00 29.86 +ATOM 992 CB ALA A 133 -17.266 98.778 74.534 1.00 30.98 +ATOM 993 N ASP A 134 -16.141 100.569 76.976 1.00 28.21 +ATOM 994 CA ASP A 134 -16.338 101.775 77.790 1.00 34.56 +ATOM 995 C ASP A 134 -15.039 102.419 78.318 1.00 32.82 +ATOM 996 O ASP A 134 -15.073 103.411 79.011 1.00 31.15 +ATOM 997 CB ASP A 134 -17.248 101.448 78.998 1.00 42.26 +ATOM 998 CG ASP A 134 -18.460 102.413 79.101 1.00 57.54 +ATOM 999 OD1 ASP A 134 -19.406 102.334 78.241 1.00 61.96 +ATOM 1000 OD2 ASP A 134 -18.477 103.250 80.052 1.00 71.09 +ATOM 1001 N GLY A 135 -13.884 101.865 77.990 1.00 30.19 +ATOM 1002 CA GLY A 135 -12.655 102.462 78.469 1.00 25.69 +ATOM 1003 C GLY A 135 -12.087 103.599 77.648 1.00 25.42 +ATOM 1004 O GLY A 135 -12.546 103.955 76.561 1.00 25.31 +ATOM 1005 N PRO A 136 -10.992 104.156 78.132 1.00 25.31 +ATOM 1006 CA PRO A 136 -10.473 105.335 77.494 1.00 23.87 +ATOM 1007 C PRO A 136 -9.897 105.183 76.138 1.00 23.56 +ATOM 1008 O PRO A 136 -9.808 106.142 75.389 1.00 24.25 +ATOM 1009 CB PRO A 136 -9.369 105.776 78.465 1.00 24.85 +ATOM 1010 CG PRO A 136 -9.079 104.567 79.280 1.00 25.40 +ATOM 1011 CD PRO A 136 -10.407 103.938 79.454 1.00 24.16 +ATOM 1012 N VAL A 137 -9.447 103.984 75.767 1.00 23.80 +ATOM 1013 CA VAL A 137 -8.942 103.809 74.441 1.00 23.23 +ATOM 1014 C VAL A 137 -10.026 103.796 73.371 1.00 23.74 +ATOM 1015 O VAL A 137 -9.890 104.416 72.371 1.00 25.95 +ATOM 1016 CB VAL A 137 -8.075 102.503 74.404 1.00 21.98 +ATOM 1017 CG1 VAL A 137 -7.700 102.110 73.022 1.00 24.16 +ATOM 1018 CG2 VAL A 137 -6.819 102.779 75.215 1.00 23.91 +ATOM 1019 N MET A 138 -11.088 103.040 73.596 1.00 28.23 +ATOM 1020 CA MET A 138 -12.186 103.015 72.679 1.00 26.36 +ATOM 1021 C MET A 138 -13.042 104.319 72.728 1.00 29.32 +ATOM 1022 O MET A 138 -13.608 104.724 71.698 1.00 27.85 +ATOM 1023 CB MET A 138 -13.064 101.780 72.902 1.00 27.70 +ATOM 1024 CG MET A 138 -12.340 100.457 72.684 1.00 26.43 +ATOM 1025 SD MET A 138 -11.436 100.395 71.116 1.00 30.10 +ATOM 1026 CE MET A 138 -12.795 100.336 69.942 1.00 33.87 +ATOM 1027 N LYS A 139 -13.052 104.999 73.855 1.00 25.50 +ATOM 1028 CA LYS A 139 -13.724 106.311 73.939 1.00 26.84 +ATOM 1029 C LYS A 139 -12.825 107.501 73.525 1.00 29.79 +ATOM 1030 O LYS A 139 -13.285 108.659 73.536 1.00 29.24 +ATOM 1031 CB LYS A 139 -14.319 106.498 75.343 1.00 27.65 +ATOM 1032 CG LYS A 139 -15.530 105.635 75.630 1.00 33.74 +ATOM 1033 CD LYS A 139 -16.162 106.088 76.956 1.00 39.70 +ATOM 1034 CE LYS A 139 -16.784 107.476 76.897 1.00 44.83 +ATOM 1035 NZ LYS A 139 -17.842 107.621 77.941 1.00 48.18 +ATOM 1036 N LYS A 140 -11.565 107.243 73.135 1.00 27.61 +ATOM 1037 CA LYS A 140 -10.670 108.313 72.641 1.00 29.24 +ATOM 1038 C LYS A 140 -10.522 109.437 73.630 1.00 26.90 +ATOM 1039 O LYS A 140 -10.530 110.621 73.288 1.00 27.32 +ATOM 1040 CB LYS A 140 -11.114 108.804 71.261 1.00 32.25 +ATOM 1041 CG LYS A 140 -11.135 107.666 70.272 1.00 35.03 +ATOM 1042 CD LYS A 140 -11.266 108.159 68.867 1.00 40.56 +ATOM 1043 CE LYS A 140 -11.744 107.048 67.989 1.00 44.68 +ATOM 1044 NZ LYS A 140 -11.851 107.583 66.621 1.00 51.18 +ATOM 1045 N MET A 141 -10.272 109.031 74.856 1.00 24.54 +ATOM 1046 CA MET A 141 -10.078 109.937 75.944 1.00 26.07 +ATOM 1047 C MET A 141 -8.595 110.190 76.295 1.00 25.88 +ATOM 1048 O MET A 141 -8.304 110.927 77.215 1.00 26.81 +ATOM 1049 CB MET A 141 -10.823 109.462 77.151 1.00 27.32 +ATOM 1050 CG MET A 141 -12.317 109.402 76.975 1.00 30.76 +ATOM 1051 SD MET A 141 -12.959 111.108 76.837 1.00 31.92 +ATOM 1052 CE MET A 141 -14.513 110.672 76.091 1.00 31.84 +ATOM 1053 N THR A 142 -7.665 109.624 75.534 1.00 24.47 +ATOM 1054 CA THR A 142 -6.272 109.752 75.894 1.00 24.76 +ATOM 1055 C THR A 142 -5.665 110.962 75.183 1.00 24.17 +ATOM 1056 O THR A 142 -5.946 111.244 74.043 1.00 27.39 +ATOM 1057 CB THR A 142 -5.470 108.467 75.549 1.00 22.40 +ATOM 1058 OG1 THR A 142 -5.458 108.285 74.160 1.00 24.11 +ATOM 1059 CG2 THR A 142 -6.114 107.240 76.194 1.00 23.98 +ATOM 1060 N ILE A 143 -4.783 111.660 75.871 1.00 24.26 +ATOM 1061 CA ILE A 143 -4.204 112.859 75.336 1.00 26.49 +ATOM 1062 C ILE A 143 -2.704 112.686 75.090 1.00 25.33 +ATOM 1063 O ILE A 143 -2.206 113.090 74.046 1.00 25.05 +ATOM 1064 CB ILE A 143 -4.412 114.052 76.327 1.00 26.74 +ATOM 1065 CG1 ILE A 143 -5.912 114.243 76.579 1.00 28.77 +ATOM 1066 CG2 ILE A 143 -3.811 115.330 75.757 1.00 28.41 +ATOM 1067 CD1 ILE A 143 -6.675 114.553 75.310 1.00 29.47 +ATOM 1068 N ASN A 144 -1.993 112.130 76.075 1.00 24.76 +ATOM 1069 CA ASN A 144 -0.533 111.946 75.932 1.00 23.26 +ATOM 1070 C ASN A 144 0.001 110.949 76.971 1.00 21.51 +ATOM 1071 O ASN A 144 -0.547 110.816 78.096 1.00 22.71 +ATOM 1072 CB ASN A 144 0.212 113.271 76.232 1.00 26.17 +ATOM 1073 CG ASN A 144 1.407 113.512 75.364 1.00 26.88 +ATOM 1074 OD1 ASN A 144 1.285 113.933 74.240 1.00 23.57 +ATOM 1075 ND2 ASN A 144 2.625 113.182 75.895 1.00 23.86 +ATOM 1076 N TRP A 145 1.131 110.319 76.613 1.00 22.70 +ATOM 1077 CA TRP A 145 1.903 109.561 77.569 1.00 22.04 +ATOM 1078 C TRP A 145 2.658 110.574 78.430 1.00 23.80 +ATOM 1079 O TRP A 145 3.223 111.564 77.941 1.00 23.90 +ATOM 1080 CB TRP A 145 2.940 108.689 76.853 1.00 23.07 +ATOM 1081 CG TRP A 145 2.347 107.603 76.016 1.00 22.21 +ATOM 1082 CD1 TRP A 145 2.185 107.593 74.670 1.00 24.26 +ATOM 1083 CD2 TRP A 145 1.843 106.366 76.491 1.00 22.07 +ATOM 1084 NE1 TRP A 145 1.626 106.428 74.274 1.00 24.52 +ATOM 1085 CE2 TRP A 145 1.366 105.666 75.385 1.00 23.60 +ATOM 1086 CE3 TRP A 145 1.651 105.835 77.773 1.00 22.59 +ATOM 1087 CZ2 TRP A 145 0.822 104.390 75.481 1.00 21.93 +ATOM 1088 CZ3 TRP A 145 1.057 104.533 77.879 1.00 23.25 +ATOM 1089 CH2 TRP A 145 0.655 103.857 76.743 1.00 21.75 +ATOM 1090 N GLU A 146 2.698 110.297 79.710 1.00 20.97 +ATOM 1091 CA GLU A 146 3.419 111.096 80.671 1.00 23.91 +ATOM 1092 C GLU A 146 4.894 110.808 80.478 1.00 22.09 +ATOM 1093 O GLU A 146 5.256 109.678 80.161 1.00 22.48 +ATOM 1094 CB GLU A 146 2.953 110.763 82.090 1.00 22.40 +ATOM 1095 CG GLU A 146 3.388 111.777 83.166 1.00 23.63 +ATOM 1096 CD GLU A 146 2.549 111.602 84.397 1.00 23.82 +ATOM 1097 OE1 GLU A 146 1.829 112.542 84.706 1.00 27.67 +ATOM 1098 OE2 GLU A 146 2.549 110.476 84.954 1.00 27.14 +ATOM 1099 N PRO A 147 5.733 111.827 80.595 1.00 21.98 +ATOM 1100 CA PRO A 147 7.195 111.486 80.566 1.00 20.73 +ATOM 1101 C PRO A 147 7.608 110.478 81.685 1.00 18.80 +ATOM 1102 O PRO A 147 7.010 110.426 82.730 1.00 21.61 +ATOM 1103 CB PRO A 147 7.868 112.822 80.824 1.00 24.40 +ATOM 1104 CG PRO A 147 7.049 113.852 80.092 1.00 24.44 +ATOM 1105 CD PRO A 147 5.632 113.342 80.079 1.00 23.48 +ATOM 1106 N CYS A 148 8.606 109.654 81.427 1.00 19.88 +ATOM 1107 CA CYS A 148 8.875 108.446 82.189 1.00 21.02 +ATOM 1108 C CYS A 148 10.389 108.215 82.371 1.00 24.52 +ATOM 1109 O CYS A 148 11.226 108.974 81.835 1.00 22.11 +ATOM 1110 CB CYS A 148 8.276 107.242 81.455 1.00 24.21 +ATOM 1111 SG CYS A 148 6.512 107.400 81.402 1.00 25.93 +ATOM 1112 N CYS A 149 10.707 107.129 83.090 1.00 21.80 +ATOM 1113 CA CYS A 149 12.078 106.693 83.304 1.00 20.39 +ATOM 1114 C CYS A 149 12.095 105.187 83.131 1.00 21.78 +ATOM 1115 O CYS A 149 11.421 104.507 83.892 1.00 24.33 +ATOM 1116 CB CYS A 149 12.548 107.030 84.651 1.00 22.47 +ATOM 1117 SG CYS A 149 14.293 106.569 84.815 1.00 27.29 +ATOM 1118 N GLU A 150 12.730 104.697 82.077 1.00 20.53 +ATOM 1119 CA GLU A 150 12.756 103.290 81.708 1.00 20.25 +ATOM 1120 C GLU A 150 14.056 102.768 82.223 1.00 22.89 +ATOM 1121 O GLU A 150 15.106 103.374 82.018 1.00 21.74 +ATOM 1122 CB GLU A 150 12.686 103.114 80.190 1.00 20.42 +ATOM 1123 CG GLU A 150 12.859 101.685 79.690 1.00 21.53 +ATOM 1124 CD GLU A 150 12.915 101.529 78.165 1.00 24.26 +ATOM 1125 OE1 GLU A 150 12.939 102.562 77.433 1.00 21.92 +ATOM 1126 OE2 GLU A 150 12.984 100.333 77.696 1.00 25.42 +ATOM 1127 N LYS A 151 13.995 101.639 82.920 1.00 22.35 +ATOM 1128 CA LYS A 151 15.234 100.884 83.234 1.00 22.51 +ATOM 1129 C LYS A 151 15.671 99.948 82.146 1.00 21.22 +ATOM 1130 O LYS A 151 14.907 99.088 81.671 1.00 23.92 +ATOM 1131 CB LYS A 151 15.062 100.147 84.563 1.00 26.00 +ATOM 1132 CG LYS A 151 16.356 99.492 85.069 1.00 30.05 +ATOM 1133 CD LYS A 151 16.110 98.973 86.461 1.00 32.64 +ATOM 1134 CE LYS A 151 17.149 98.020 86.932 1.00 36.71 +ATOM 1135 NZ LYS A 151 16.691 97.282 88.159 1.00 35.99 +ATOM 1136 N ILE A 152 16.980 99.984 81.789 1.00 21.22 +ATOM 1137 CA ILE A 152 17.559 99.185 80.780 1.00 21.48 +ATOM 1138 C ILE A 152 18.603 98.262 81.469 1.00 22.58 +ATOM 1139 O ILE A 152 19.459 98.750 82.248 1.00 23.62 +ATOM 1140 CB ILE A 152 18.303 100.061 79.718 1.00 20.30 +ATOM 1141 CG1 ILE A 152 17.288 101.071 79.140 1.00 22.58 +ATOM 1142 CG2 ILE A 152 18.920 99.228 78.661 1.00 21.60 +ATOM 1143 CD1 ILE A 152 16.209 100.400 78.274 1.00 23.77 +ATOM 1144 N ILE A 153 18.442 96.976 81.207 1.00 21.61 +ATOM 1145 CA ILE A 153 19.230 95.914 81.862 1.00 24.99 +ATOM 1146 C ILE A 153 19.869 95.057 80.825 1.00 22.84 +ATOM 1147 O ILE A 153 19.287 94.619 79.886 1.00 22.70 +ATOM 1148 CB ILE A 153 18.255 95.043 82.672 1.00 30.03 +ATOM 1149 CG1 ILE A 153 17.697 95.906 83.802 1.00 35.77 +ATOM 1150 CG2 ILE A 153 18.930 93.818 83.221 1.00 36.53 +ATOM 1151 CD1 ILE A 153 16.184 95.993 83.717 1.00 42.80 +ATOM 1152 N PRO A 154 21.171 94.835 80.965 1.00 24.19 +ATOM 1153 CA PRO A 154 21.864 93.954 80.068 1.00 23.24 +ATOM 1154 C PRO A 154 21.697 92.467 80.420 1.00 25.01 +ATOM 1155 O PRO A 154 21.618 92.149 81.613 1.00 27.75 +ATOM 1156 CB PRO A 154 23.337 94.349 80.285 1.00 24.69 +ATOM 1157 CG PRO A 154 23.391 94.899 81.679 1.00 26.65 +ATOM 1158 CD PRO A 154 22.013 95.423 82.029 1.00 26.32 +ATOM 1159 N VAL A 155 21.660 91.619 79.413 1.00 24.69 +ATOM 1160 CA VAL A 155 21.586 90.150 79.556 1.00 31.02 +ATOM 1161 C VAL A 155 22.805 89.625 78.824 1.00 32.98 +ATOM 1162 O VAL A 155 22.741 89.291 77.662 1.00 35.65 +ATOM 1163 CB VAL A 155 20.313 89.531 78.965 1.00 31.10 +ATOM 1164 CG1 VAL A 155 20.208 88.038 79.375 1.00 34.19 +ATOM 1165 CG2 VAL A 155 19.089 90.297 79.478 1.00 32.17 +ATOM 1166 N PRO A 156 23.961 89.656 79.504 1.00 42.66 +ATOM 1167 CA PRO A 156 25.252 89.463 78.807 1.00 52.59 +ATOM 1168 C PRO A 156 25.384 88.075 78.196 1.00 46.81 +ATOM 1169 O PRO A 156 25.858 87.932 77.089 1.00 49.80 +ATOM 1170 CB PRO A 156 26.298 89.677 79.905 1.00 50.80 +ATOM 1171 CG PRO A 156 25.748 90.789 80.767 1.00 54.53 +ATOM 1172 CD PRO A 156 24.325 90.404 81.098 1.00 47.99 +ATOM 1173 N ARG A 157 24.899 87.077 78.901 1.00 50.98 +ATOM 1174 CA ARG A 157 24.705 85.760 78.309 1.00 56.85 +ATOM 1175 C ARG A 157 24.245 85.803 76.858 1.00 49.62 +ATOM 1176 O ARG A 157 24.749 85.069 76.030 1.00 50.27 +ATOM 1177 CB ARG A 157 23.657 85.008 79.114 1.00 65.97 +ATOM 1178 CG ARG A 157 24.010 84.834 80.557 1.00 78.99 +ATOM 1179 CD ARG A 157 23.200 85.787 81.426 1.00 87.37 +ATOM 1180 NE ARG A 157 23.206 85.262 82.778 1.00 89.93 +ATOM 1181 CZ ARG A 157 24.093 85.611 83.703 1.00 90.83 +ATOM 1182 NH1 ARG A 157 23.989 85.093 84.920 1.00 97.76 +ATOM 1183 NH2 ARG A 157 25.079 86.470 83.423 1.00 89.10 +ATOM 1184 N GLN A 158 23.232 86.621 76.564 1.00 42.83 +ATOM 1185 CA GLN A 158 22.618 86.602 75.257 1.00 39.69 +ATOM 1186 C GLN A 158 22.890 87.809 74.383 1.00 34.48 +ATOM 1187 O GLN A 158 22.494 87.808 73.250 1.00 36.14 +ATOM 1188 CB GLN A 158 21.114 86.461 75.391 1.00 42.28 +ATOM 1189 CG GLN A 158 20.661 85.405 76.386 1.00 51.31 +ATOM 1190 CD GLN A 158 19.206 85.245 76.284 1.00 47.59 +ATOM 1191 OE1 GLN A 158 18.721 84.802 75.257 1.00 53.87 +ATOM 1192 NE2 GLN A 158 18.472 85.657 77.314 1.00 55.49 +ATOM 1193 N GLY A 159 23.547 88.828 74.905 1.00 35.32 +ATOM 1194 CA GLY A 159 23.816 90.006 74.113 1.00 36.31 +ATOM 1195 C GLY A 159 22.562 90.786 73.749 1.00 32.72 +ATOM 1196 O GLY A 159 22.493 91.392 72.663 1.00 36.98 +ATOM 1197 N ILE A 160 21.564 90.754 74.620 1.00 28.77 +ATOM 1198 CA ILE A 160 20.360 91.587 74.444 1.00 27.32 +ATOM 1199 C ILE A 160 20.233 92.519 75.619 1.00 25.00 +ATOM 1200 O ILE A 160 20.828 92.267 76.697 1.00 23.48 +ATOM 1201 CB ILE A 160 19.080 90.737 74.348 1.00 27.82 +ATOM 1202 CG1 ILE A 160 18.825 89.926 75.631 1.00 29.19 +ATOM 1203 CG2 ILE A 160 19.093 89.865 73.112 1.00 31.04 +ATOM 1204 CD1 ILE A 160 17.604 89.000 75.512 1.00 35.48 +ATOM 1205 N LEU A 161 19.340 93.529 75.484 1.00 22.73 +ATOM 1206 CA LEU A 161 18.919 94.318 76.592 1.00 22.22 +ATOM 1207 C LEU A 161 17.406 94.109 76.798 1.00 19.74 +ATOM 1208 O LEU A 161 16.689 93.809 75.867 1.00 20.29 +ATOM 1209 CB LEU A 161 19.129 95.826 76.297 1.00 24.35 +ATOM 1210 CG LEU A 161 20.506 96.252 75.742 1.00 23.87 +ATOM 1211 CD1 LEU A 161 20.497 97.767 75.545 1.00 23.48 +ATOM 1212 CD2 LEU A 161 21.514 95.841 76.800 1.00 24.36 +ATOM 1213 N LYS A 162 17.019 94.322 78.001 1.00 19.39 +ATOM 1214 CA LYS A 162 15.604 94.368 78.439 1.00 22.37 +ATOM 1215 C LYS A 162 15.303 95.727 79.013 1.00 22.73 +ATOM 1216 O LYS A 162 16.088 96.314 79.760 1.00 21.30 +ATOM 1217 CB LYS A 162 15.348 93.331 79.536 1.00 24.64 +ATOM 1218 CG LYS A 162 16.018 92.016 79.292 1.00 30.23 +ATOM 1219 CD LYS A 162 15.151 91.091 78.466 1.00 37.77 +ATOM 1220 CE LYS A 162 14.862 89.772 79.192 1.00 46.07 +ATOM 1221 NZ LYS A 162 14.178 89.967 80.501 1.00 50.93 +ATOM 1222 N GLY A 163 14.108 96.235 78.701 1.00 18.96 +ATOM 1223 CA GLY A 163 13.655 97.438 79.282 1.00 21.80 +ATOM 1224 C GLY A 163 12.341 97.275 79.954 1.00 23.43 +ATOM 1225 O GLY A 163 11.514 96.467 79.531 1.00 23.91 +ATOM 1226 N ASP A 164 12.192 98.014 81.003 1.00 22.63 +ATOM 1227 CA ASP A 164 11.038 97.922 81.849 1.00 27.60 +ATOM 1228 C ASP A 164 10.565 99.340 82.195 1.00 24.05 +ATOM 1229 O ASP A 164 11.307 100.139 82.767 1.00 23.15 +ATOM 1230 CB ASP A 164 11.527 97.141 83.067 1.00 34.52 +ATOM 1231 CG ASP A 164 10.459 96.693 83.895 1.00 43.14 +ATOM 1232 OD1 ASP A 164 9.643 97.564 84.284 1.00 45.58 +ATOM 1233 OD2 ASP A 164 10.484 95.489 84.246 1.00 52.47 +ATOM 1234 N VAL A 165 9.319 99.689 81.894 1.00 21.57 +ATOM 1235 CA VAL A 165 8.813 100.999 82.300 1.00 23.25 +ATOM 1236 C VAL A 165 7.293 100.938 82.522 1.00 19.74 +ATOM 1237 O VAL A 165 6.561 100.268 81.711 1.00 20.65 +ATOM 1238 CB VAL A 165 9.269 102.116 81.290 1.00 24.12 +ATOM 1239 CG1 VAL A 165 8.848 101.850 79.827 1.00 24.81 +ATOM 1240 CG2 VAL A 165 8.741 103.468 81.738 1.00 24.48 +ATOM 1241 N ALA A 166 6.858 101.497 83.622 1.00 21.48 +ATOM 1242 CA ALA A 166 5.426 101.614 83.906 1.00 22.31 +ATOM 1243 C ALA A 166 4.978 102.966 83.332 1.00 21.99 +ATOM 1244 O ALA A 166 5.383 104.035 83.829 1.00 23.96 +ATOM 1245 CB ALA A 166 5.161 101.576 85.410 1.00 23.88 +ATOM 1246 N MET A 167 4.181 102.919 82.289 1.00 22.13 +ATOM 1247 CA MET A 167 3.813 104.114 81.551 1.00 22.26 +ATOM 1248 C MET A 167 2.418 104.527 81.974 1.00 23.67 +ATOM 1249 O MET A 167 1.654 103.720 82.419 1.00 21.11 +ATOM 1250 CB MET A 167 3.789 103.762 80.053 1.00 21.79 +ATOM 1251 CG MET A 167 5.089 103.344 79.495 1.00 22.34 +ATOM 1252 SD MET A 167 6.061 104.837 79.129 1.00 25.79 +ATOM 1253 CE MET A 167 5.248 105.458 77.653 1.00 26.68 +ATOM 1254 N TYR A 168 2.093 105.808 81.811 1.00 21.87 +ATOM 1255 CA TYR A 168 0.756 106.290 82.102 1.00 21.35 +ATOM 1256 C TYR A 168 0.290 107.182 80.922 1.00 23.39 +ATOM 1257 O TYR A 168 0.994 108.107 80.526 1.00 21.89 +ATOM 1258 CB TYR A 168 0.759 107.127 83.342 1.00 22.84 +ATOM 1259 CG TYR A 168 0.973 106.324 84.609 1.00 24.50 +ATOM 1260 CD1 TYR A 168 2.280 106.054 85.085 1.00 25.60 +ATOM 1261 CD2 TYR A 168 -0.089 105.834 85.321 1.00 27.05 +ATOM 1262 CE1 TYR A 168 2.491 105.292 86.232 1.00 28.05 +ATOM 1263 CE2 TYR A 168 0.114 105.091 86.503 1.00 25.31 +ATOM 1264 CZ TYR A 168 1.388 104.825 86.947 1.00 27.32 +ATOM 1265 OH TYR A 168 1.581 104.099 88.088 1.00 27.74 +ATOM 1266 N LEU A 169 -0.923 106.931 80.448 1.00 21.76 +ATOM 1267 CA LEU A 169 -1.574 107.794 79.460 1.00 23.92 +ATOM 1268 C LEU A 169 -2.437 108.761 80.238 1.00 25.15 +ATOM 1269 O LEU A 169 -3.171 108.363 81.172 1.00 24.25 +ATOM 1270 CB LEU A 169 -2.437 106.894 78.566 1.00 24.71 +ATOM 1271 CG LEU A 169 -2.089 106.570 77.121 1.00 33.06 +ATOM 1272 CD1 LEU A 169 -2.970 105.648 76.314 1.00 29.83 +ATOM 1273 CD2 LEU A 169 -1.761 107.887 76.403 1.00 31.45 +ATOM 1274 N LEU A 170 -2.299 110.050 79.940 1.00 22.50 +ATOM 1275 CA LEU A 170 -3.072 111.043 80.655 1.00 25.05 +ATOM 1276 C LEU A 170 -4.366 111.272 79.889 1.00 21.63 +ATOM 1277 O LEU A 170 -4.338 111.274 78.668 1.00 23.43 +ATOM 1278 CB LEU A 170 -2.296 112.354 80.731 1.00 25.09 +ATOM 1279 CG LEU A 170 -1.589 112.486 82.104 1.00 28.31 +ATOM 1280 CD1 LEU A 170 -2.631 112.520 83.170 1.00 33.08 +ATOM 1281 CD2 LEU A 170 -0.631 111.347 82.304 1.00 33.06 +ATOM 1282 N LEU A 171 -5.463 111.362 80.619 1.00 22.83 +ATOM 1283 CA LEU A 171 -6.792 111.370 80.023 1.00 25.66 +ATOM 1284 C LEU A 171 -7.416 112.799 79.996 1.00 26.64 +ATOM 1285 O LEU A 171 -7.068 113.635 80.847 1.00 26.73 +ATOM 1286 CB LEU A 171 -7.678 110.406 80.828 1.00 26.66 +ATOM 1287 CG LEU A 171 -7.173 108.933 80.897 1.00 26.89 +ATOM 1288 CD1 LEU A 171 -8.252 108.093 81.516 1.00 33.11 +ATOM 1289 CD2 LEU A 171 -6.788 108.381 79.512 1.00 26.21 +ATOM 1290 N LYS A 172 -8.340 113.053 79.060 1.00 24.85 +ATOM 1291 CA LYS A 172 -9.028 114.326 78.969 1.00 29.77 +ATOM 1292 C LYS A 172 -9.553 114.855 80.260 1.00 31.25 +ATOM 1293 O LYS A 172 -9.484 116.082 80.508 1.00 33.78 +ATOM 1294 CB LYS A 172 -10.284 114.229 78.098 1.00 33.92 +ATOM 1295 CG LYS A 172 -10.048 113.647 76.773 1.00 34.25 +ATOM 1296 CD LYS A 172 -11.254 113.872 75.851 1.00 36.49 +ATOM 1297 CE LYS A 172 -10.819 114.690 74.657 1.00 37.22 +ATOM 1298 NZ LYS A 172 -11.973 115.512 74.140 1.00 31.82 +ATOM 1299 N ASP A 173 -10.112 113.941 81.042 1.00 35.05 +ATOM 1300 CA ASP A 173 -10.646 114.282 82.366 1.00 42.86 +ATOM 1301 C ASP A 173 -9.622 114.577 83.488 1.00 42.50 +ATOM 1302 O ASP A 173 -10.027 114.859 84.597 1.00 47.81 +ATOM 1303 CB ASP A 173 -11.671 113.238 82.801 1.00 43.67 +ATOM 1304 CG ASP A 173 -11.092 111.857 82.846 1.00 53.18 +ATOM 1305 OD1 ASP A 173 -9.860 111.796 83.010 1.00 40.44 +ATOM 1306 OD2 ASP A 173 -11.832 110.865 82.625 1.00 59.72 +ATOM 1307 N GLY A 174 -8.310 114.569 83.201 1.00 38.59 +ATOM 1308 CA GLY A 174 -7.279 114.763 84.208 1.00 37.52 +ATOM 1309 C GLY A 174 -6.859 113.424 84.881 1.00 37.30 +ATOM 1310 O GLY A 174 -6.002 113.427 85.724 1.00 41.76 +ATOM 1311 N GLY A 175 -7.483 112.304 84.518 1.00 32.89 +ATOM 1312 CA GLY A 175 -7.151 110.989 85.105 1.00 33.71 +ATOM 1313 C GLY A 175 -5.931 110.373 84.420 1.00 28.25 +ATOM 1314 O GLY A 175 -5.290 110.982 83.543 1.00 27.27 +ATOM 1315 N ARG A 176 -5.556 109.174 84.863 1.00 29.09 +ATOM 1316 CA ARG A 176 -4.384 108.513 84.288 1.00 27.42 +ATOM 1317 C ARG A 176 -4.675 107.041 84.076 1.00 26.35 +ATOM 1318 O ARG A 176 -5.507 106.490 84.767 1.00 26.04 +ATOM 1319 CB ARG A 176 -3.151 108.672 85.155 1.00 32.59 +ATOM 1320 CG ARG A 176 -3.386 108.598 86.636 1.00 38.80 +ATOM 1321 CD ARG A 176 -2.446 109.589 87.388 1.00 41.92 +ATOM 1322 NE ARG A 176 -1.127 109.116 87.122 1.00 35.19 +ATOM 1323 CZ ARG A 176 -0.105 109.739 86.565 1.00 31.33 +ATOM 1324 NH1 ARG A 176 -0.064 111.016 86.337 1.00 29.97 +ATOM 1325 NH2 ARG A 176 0.984 108.989 86.376 1.00 34.61 +ATOM 1326 N TYR A 177 -4.039 106.463 83.082 1.00 20.82 +ATOM 1327 CA TYR A 177 -4.353 105.089 82.700 1.00 21.71 +ATOM 1328 C TYR A 177 -3.036 104.363 82.540 1.00 21.27 +ATOM 1329 O TYR A 177 -2.266 104.680 81.663 1.00 21.29 +ATOM 1330 CB TYR A 177 -5.139 105.171 81.415 1.00 22.21 +ATOM 1331 CG TYR A 177 -5.493 103.865 80.644 1.00 22.52 +ATOM 1332 CD1 TYR A 177 -6.231 102.839 81.236 1.00 24.39 +ATOM 1333 CD2 TYR A 177 -5.102 103.716 79.339 1.00 23.84 +ATOM 1334 CE1 TYR A 177 -6.553 101.686 80.504 1.00 25.44 +ATOM 1335 CE2 TYR A 177 -5.396 102.589 78.596 1.00 24.89 +ATOM 1336 CZ TYR A 177 -6.134 101.567 79.196 1.00 23.31 +ATOM 1337 OH TYR A 177 -6.498 100.457 78.466 1.00 24.05 +ATOM 1338 N ARG A 178 -2.800 103.361 83.375 1.00 21.19 +ATOM 1339 CA ARG A 178 -1.437 102.724 83.412 1.00 23.88 +ATOM 1340 C ARG A 178 -1.232 101.590 82.407 1.00 21.65 +ATOM 1341 O ARG A 178 -2.164 100.820 82.096 1.00 18.88 +ATOM 1342 CB ARG A 178 -1.232 102.194 84.793 1.00 23.19 +ATOM 1343 CG ARG A 178 0.184 101.667 85.122 1.00 26.83 +ATOM 1344 CD ARG A 178 0.148 100.819 86.393 1.00 27.74 +ATOM 1345 NE ARG A 178 0.244 101.595 87.666 1.00 28.86 +ATOM 1346 CZ ARG A 178 -0.093 101.175 88.893 1.00 39.01 +ATOM 1347 NH1 ARG A 178 0.001 102.005 89.936 1.00 39.75 +ATOM 1348 NH2 ARG A 178 -0.561 99.952 89.119 1.00 39.58 +ATOM 1349 N CYS A 179 0.012 101.470 81.909 1.00 22.23 +ATOM 1350 CA CYS A 179 0.371 100.419 81.021 1.00 19.15 +ATOM 1351 C CYS A 179 1.825 100.008 81.304 1.00 22.53 +ATOM 1352 O CYS A 179 2.720 100.864 81.285 1.00 21.97 +ATOM 1353 CB CYS A 179 0.324 100.883 79.599 1.00 20.22 +ATOM 1354 SG CYS A 179 0.738 99.647 78.374 1.00 21.54 +ATOM 1355 N GLN A 180 2.044 98.719 81.513 1.00 21.11 +ATOM 1356 CA GLN A 180 3.377 98.178 81.760 1.00 21.46 +ATOM 1357 C GLN A 180 4.015 97.762 80.411 1.00 21.25 +ATOM 1358 O GLN A 180 3.458 96.948 79.621 1.00 20.27 +ATOM 1359 CB GLN A 180 3.366 96.996 82.769 1.00 23.61 +ATOM 1360 CG GLN A 180 4.687 96.270 82.845 1.00 23.02 +ATOM 1361 CD GLN A 180 5.791 97.117 83.447 1.00 27.24 +ATOM 1362 OE1 GLN A 180 5.529 98.094 84.094 1.00 28.80 +ATOM 1363 NE2 GLN A 180 7.021 96.704 83.259 1.00 25.79 +ATOM 1364 N PHE A 181 5.148 98.371 80.103 1.00 20.97 +ATOM 1365 CA PHE A 181 5.924 98.014 78.924 1.00 20.42 +ATOM 1366 C PHE A 181 7.072 97.089 79.388 1.00 23.44 +ATOM 1367 O PHE A 181 7.861 97.458 80.271 1.00 24.92 +ATOM 1368 CB PHE A 181 6.670 99.169 78.239 1.00 23.84 +ATOM 1369 CG PHE A 181 5.846 100.124 77.390 1.00 22.37 +ATOM 1370 CD1 PHE A 181 4.485 100.207 77.483 1.00 22.47 +ATOM 1371 CD2 PHE A 181 6.523 101.138 76.711 1.00 23.82 +ATOM 1372 CE1 PHE A 181 3.776 101.172 76.812 1.00 22.49 +ATOM 1373 CE2 PHE A 181 5.829 102.075 76.051 1.00 24.20 +ATOM 1374 CZ PHE A 181 4.454 102.079 76.049 1.00 23.71 +ATOM 1375 N ASP A 182 7.178 95.952 78.732 1.00 20.64 +ATOM 1376 CA ASP A 182 8.410 95.063 78.829 1.00 23.16 +ATOM 1377 C ASP A 182 8.944 94.817 77.447 1.00 21.76 +ATOM 1378 O ASP A 182 8.247 94.302 76.547 1.00 20.21 +ATOM 1379 CB ASP A 182 8.059 93.791 79.571 1.00 25.20 +ATOM 1380 CG ASP A 182 8.253 93.960 81.097 1.00 33.23 +ATOM 1381 OD1 ASP A 182 9.397 93.835 81.637 1.00 42.15 +ATOM 1382 OD2 ASP A 182 7.284 94.267 81.781 1.00 42.50 +ATOM 1383 N THR A 183 10.231 95.212 77.225 1.00 16.98 +ATOM 1384 CA THR A 183 10.797 95.192 75.922 1.00 19.02 +ATOM 1385 C THR A 183 12.157 94.423 75.905 1.00 19.29 +ATOM 1386 O THR A 183 12.877 94.435 76.921 1.00 22.00 +ATOM 1387 CB THR A 183 11.109 96.649 75.458 1.00 19.79 +ATOM 1388 OG1 THR A 183 9.996 97.499 75.745 1.00 21.08 +ATOM 1389 CG2 THR A 183 11.440 96.730 74.013 1.00 20.56 +ATOM 1390 N VAL A 184 12.387 93.747 74.802 1.00 22.12 +ATOM 1391 CA VAL A 184 13.657 93.109 74.507 1.00 21.07 +ATOM 1392 C VAL A 184 14.191 93.751 73.254 1.00 20.55 +ATOM 1393 O VAL A 184 13.540 93.776 72.195 1.00 20.94 +ATOM 1394 CB VAL A 184 13.505 91.570 74.314 1.00 22.45 +ATOM 1395 CG1 VAL A 184 14.833 90.976 73.833 1.00 24.45 +ATOM 1396 CG2 VAL A 184 13.069 90.945 75.601 1.00 25.22 +ATOM 1397 N TYR A 185 15.456 94.179 73.390 1.00 21.05 +ATOM 1398 CA TYR A 185 16.195 94.913 72.371 1.00 23.22 +ATOM 1399 C TYR A 185 17.358 94.059 71.923 1.00 21.63 +ATOM 1400 O TYR A 185 18.140 93.555 72.769 1.00 22.58 +ATOM 1401 CB TYR A 185 16.702 96.235 72.950 1.00 21.57 +ATOM 1402 CG TYR A 185 15.687 97.152 73.592 1.00 20.70 +ATOM 1403 CD1 TYR A 185 14.941 98.016 72.809 1.00 21.05 +ATOM 1404 CD2 TYR A 185 15.542 97.242 74.941 1.00 19.67 +ATOM 1405 CE1 TYR A 185 14.020 98.886 73.374 1.00 20.68 +ATOM 1406 CE2 TYR A 185 14.632 98.112 75.524 1.00 21.69 +ATOM 1407 CZ TYR A 185 13.873 98.950 74.713 1.00 22.89 +ATOM 1408 OH TYR A 185 12.914 99.799 75.246 1.00 20.25 +ATOM 1409 N LYS A 186 17.394 93.832 70.637 1.00 21.71 +ATOM 1410 CA LYS A 186 18.432 92.988 69.983 1.00 24.04 +ATOM 1411 C LYS A 186 19.139 93.684 68.857 1.00 24.66 +ATOM 1412 O LYS A 186 18.524 94.116 67.906 1.00 26.89 +ATOM 1413 CB LYS A 186 17.809 91.769 69.372 1.00 28.68 +ATOM 1414 CG LYS A 186 16.896 90.988 70.294 1.00 39.92 +ATOM 1415 CD LYS A 186 16.489 89.644 69.669 1.00 46.81 +ATOM 1416 CE LYS A 186 15.341 88.997 70.432 1.00 52.42 +ATOM 1417 NZ LYS A 186 15.480 87.507 70.359 1.00 55.63 +ATOM 1418 N ALA A 187 20.462 93.687 68.862 1.00 24.94 +ATOM 1419 CA ALA A 187 21.190 94.220 67.687 1.00 26.71 +ATOM 1420 C ALA A 187 21.197 93.218 66.576 1.00 29.10 +ATOM 1421 O ALA A 187 21.082 92.029 66.834 1.00 30.82 +ATOM 1422 CB ALA A 187 22.619 94.605 68.054 1.00 30.29 +ATOM 1423 N LYS A 188 21.362 93.663 65.349 1.00 30.07 +ATOM 1424 CA LYS A 188 21.354 92.738 64.216 1.00 31.15 +ATOM 1425 C LYS A 188 22.670 92.013 64.061 1.00 41.16 +ATOM 1426 O LYS A 188 22.670 90.886 63.540 1.00 47.04 +ATOM 1427 CB LYS A 188 20.993 93.429 62.916 1.00 31.97 +ATOM 1428 CG LYS A 188 19.508 93.682 62.798 1.00 30.24 +ATOM 1429 CD LYS A 188 19.216 94.631 61.677 1.00 30.34 +ATOM 1430 CE LYS A 188 17.744 94.958 61.688 1.00 30.76 +ATOM 1431 NZ LYS A 188 17.348 95.713 60.477 1.00 30.24 +ATOM 1432 N THR A 189 23.761 92.626 64.499 1.00 48.55 +ATOM 1433 CA THR A 189 24.979 91.840 64.762 1.00 59.88 +ATOM 1434 C THR A 189 25.740 92.206 66.042 1.00 58.85 +ATOM 1435 O THR A 189 25.595 93.291 66.647 1.00 47.52 +ATOM 1436 CB THR A 189 25.969 91.799 63.563 1.00 64.51 +ATOM 1437 OG1 THR A 189 25.279 92.088 62.338 1.00 72.91 +ATOM 1438 CG2 THR A 189 26.651 90.389 63.433 1.00 65.78 +ATOM 1439 N ASP A 190 26.572 91.244 66.413 1.00 64.69 +ATOM 1440 CA ASP A 190 27.114 91.110 67.735 1.00 69.81 +ATOM 1441 C ASP A 190 27.932 92.261 68.228 1.00 65.17 +ATOM 1442 O ASP A 190 29.009 92.601 67.736 1.00 62.30 +ATOM 1443 CB ASP A 190 27.885 89.796 67.855 1.00 82.28 +ATOM 1444 CG ASP A 190 26.991 88.593 67.621 1.00 90.06 +ATOM 1445 OD1 ASP A 190 26.030 88.392 68.404 1.00 91.46 +ATOM 1446 OD2 ASP A 190 27.266 87.840 66.666 1.00100.76 +ATOM 1447 N SER A 191 27.320 92.875 69.218 1.00 67.14 +ATOM 1448 CA SER A 191 27.927 93.821 70.100 1.00 65.23 +ATOM 1449 C SER A 191 29.166 93.151 70.726 1.00 65.58 +ATOM 1450 O SER A 191 29.072 92.135 71.438 1.00 57.67 +ATOM 1451 CB SER A 191 26.861 94.188 71.169 1.00 68.12 +ATOM 1452 OG SER A 191 27.240 95.382 71.898 1.00 50.80 +ATOM 1453 N LYS A 192 30.333 93.702 70.427 1.00 62.33 +ATOM 1454 CA LYS A 192 31.528 93.347 71.171 1.00 65.04 +ATOM 1455 C LYS A 192 31.368 93.870 72.614 1.00 58.89 +ATOM 1456 O LYS A 192 31.944 93.343 73.558 1.00 57.62 +ATOM 1457 CB LYS A 192 32.776 93.959 70.490 1.00 78.02 +ATOM 1458 CG LYS A 192 32.912 93.695 68.983 1.00 81.15 +ATOM 1459 CD LYS A 192 32.774 92.208 68.658 1.00 83.55 +ATOM 1460 CE LYS A 192 32.901 91.931 67.164 1.00 88.12 +ATOM 1461 NZ LYS A 192 31.641 92.284 66.446 1.00 85.88 +ATOM 1462 N LYS A 193 30.562 94.916 72.773 1.00 48.33 +ATOM 1463 CA LYS A 193 30.475 95.655 74.016 1.00 47.53 +ATOM 1464 C LYS A 193 29.025 95.711 74.512 1.00 37.13 +ATOM 1465 O LYS A 193 28.118 95.853 73.719 1.00 41.18 +ATOM 1466 CB LYS A 193 30.981 97.079 73.745 1.00 52.82 +ATOM 1467 CG LYS A 193 32.460 97.142 73.356 1.00 60.99 +ATOM 1468 CD LYS A 193 32.760 98.425 72.600 1.00 62.33 +ATOM 1469 CE LYS A 193 32.115 98.339 71.226 1.00 68.18 +ATOM 1470 NZ LYS A 193 32.376 99.540 70.399 1.00 68.14 +ATOM 1471 N MET A 194 28.832 95.665 75.819 1.00 31.02 +ATOM 1472 CA MET A 194 27.479 95.773 76.403 1.00 30.89 +ATOM 1473 C MET A 194 27.513 96.839 77.417 1.00 26.39 +ATOM 1474 O MET A 194 28.467 96.950 78.196 1.00 29.13 +ATOM 1475 CB MET A 194 27.074 94.460 77.066 1.00 31.60 +ATOM 1476 CG MET A 194 26.886 93.314 76.070 1.00 37.67 +ATOM 1477 SD MET A 194 25.259 93.472 75.239 1.00 39.92 +ATOM 1478 CE MET A 194 24.387 92.989 76.735 1.00 31.48 +ATOM 1479 N PRO A 195 26.439 97.614 77.539 1.00 23.91 +ATOM 1480 CA PRO A 195 26.363 98.574 78.621 1.00 21.85 +ATOM 1481 C PRO A 195 26.135 97.961 79.971 1.00 23.53 +ATOM 1482 O PRO A 195 25.656 96.809 80.025 1.00 25.91 +ATOM 1483 CB PRO A 195 25.096 99.412 78.257 1.00 25.13 +ATOM 1484 CG PRO A 195 24.290 98.476 77.396 1.00 23.40 +ATOM 1485 CD PRO A 195 25.254 97.619 76.648 1.00 25.92 +ATOM 1486 N GLU A 196 26.449 98.701 81.017 1.00 23.06 +ATOM 1487 CA GLU A 196 25.958 98.419 82.338 1.00 24.88 +ATOM 1488 C GLU A 196 24.492 98.836 82.344 1.00 27.95 +ATOM 1489 O GLU A 196 24.007 99.518 81.404 1.00 25.49 +ATOM 1490 CB GLU A 196 26.749 99.139 83.377 1.00 28.99 +ATOM 1491 CG GLU A 196 27.588 98.099 84.152 1.00 37.20 +ATOM 1492 CD GLU A 196 26.817 96.906 84.664 1.00 45.55 +ATOM 1493 OE1 GLU A 196 25.684 97.044 85.177 1.00 48.03 +ATOM 1494 OE2 GLU A 196 27.396 95.816 84.582 1.00 59.99 +ATOM 1495 N TRP A 197 23.802 98.480 83.396 1.00 23.73 +ATOM 1496 CA TRP A 197 22.381 98.894 83.449 1.00 22.12 +ATOM 1497 C TRP A 197 22.351 100.395 83.545 1.00 23.31 +ATOM 1498 O TRP A 197 23.247 101.023 84.107 1.00 23.58 +ATOM 1499 CB TRP A 197 21.652 98.260 84.643 1.00 22.12 +ATOM 1500 CG TRP A 197 21.832 98.903 85.914 1.00 21.67 +ATOM 1501 CD1 TRP A 197 22.715 98.512 86.894 1.00 25.93 +ATOM 1502 CD2 TRP A 197 21.117 100.006 86.459 1.00 23.77 +ATOM 1503 NE1 TRP A 197 22.645 99.338 87.942 1.00 24.96 +ATOM 1504 CE2 TRP A 197 21.640 100.245 87.733 1.00 24.83 +ATOM 1505 CE3 TRP A 197 20.101 100.848 85.976 1.00 24.23 +ATOM 1506 CZ2 TRP A 197 21.210 101.275 88.528 1.00 25.20 +ATOM 1507 CZ3 TRP A 197 19.633 101.814 86.748 1.00 23.68 +ATOM 1508 CH2 TRP A 197 20.203 102.082 88.031 1.00 28.56 +ATOM 1509 N HIS A 198 21.271 101.001 83.089 1.00 20.92 +ATOM 1510 CA HIS A 198 21.111 102.409 83.110 1.00 20.91 +ATOM 1511 C HIS A 198 19.646 102.794 82.990 1.00 22.97 +ATOM 1512 O HIS A 198 18.808 101.911 82.858 1.00 22.68 +ATOM 1513 CB HIS A 198 21.912 103.081 81.995 1.00 22.11 +ATOM 1514 CG HIS A 198 21.664 102.574 80.618 1.00 22.13 +ATOM 1515 ND1 HIS A 198 22.208 101.414 80.164 1.00 19.80 +ATOM 1516 CD2 HIS A 198 21.006 103.123 79.554 1.00 19.56 +ATOM 1517 CE1 HIS A 198 21.900 101.245 78.889 1.00 22.02 +ATOM 1518 NE2 HIS A 198 21.162 102.263 78.490 1.00 20.53 +ATOM 1519 N PHE A 199 19.375 104.088 82.995 1.00 19.92 +ATOM 1520 CA PHE A 199 18.043 104.659 82.748 1.00 20.88 +ATOM 1521 C PHE A 199 17.973 105.394 81.408 1.00 23.77 +ATOM 1522 O PHE A 199 18.953 105.900 80.919 1.00 21.18 +ATOM 1523 CB PHE A 199 17.700 105.691 83.768 1.00 22.45 +ATOM 1524 CG PHE A 199 17.242 105.144 85.098 1.00 24.77 +ATOM 1525 CD1 PHE A 199 16.510 103.937 85.171 1.00 27.38 +ATOM 1526 CD2 PHE A 199 17.494 105.850 86.272 1.00 24.94 +ATOM 1527 CE1 PHE A 199 16.060 103.454 86.406 1.00 29.67 +ATOM 1528 CE2 PHE A 199 17.036 105.365 87.515 1.00 26.10 +ATOM 1529 CZ PHE A 199 16.295 104.177 87.565 1.00 25.78 +ATOM 1530 N ILE A 200 16.795 105.385 80.783 1.00 20.87 +ATOM 1531 CA ILE A 200 16.495 106.319 79.679 1.00 20.37 +ATOM 1532 C ILE A 200 15.252 107.028 80.074 1.00 21.64 +ATOM 1533 O ILE A 200 14.210 106.354 80.302 1.00 19.64 +ATOM 1534 CB ILE A 200 16.334 105.642 78.321 1.00 20.12 +ATOM 1535 CG1 ILE A 200 17.481 104.705 78.026 1.00 20.86 +ATOM 1536 CG2 ILE A 200 16.204 106.718 77.225 1.00 19.42 +ATOM 1537 CD1 ILE A 200 17.431 103.966 76.704 1.00 22.09 +ATOM 1538 N GLN A 201 15.321 108.360 80.168 1.00 20.21 +ATOM 1539 CA GLN A 201 14.124 109.130 80.400 1.00 21.99 +ATOM 1540 C GLN A 201 13.566 109.539 78.983 1.00 22.65 +ATOM 1541 O GLN A 201 14.297 109.868 78.070 1.00 19.33 +ATOM 1542 CB GLN A 201 14.353 110.365 81.188 1.00 23.66 +ATOM 1543 CG GLN A 201 15.515 111.193 80.665 1.00 24.61 +ATOM 1544 CD GLN A 201 15.846 112.370 81.550 1.00 26.08 +ATOM 1545 OE1 GLN A 201 16.186 112.238 82.729 1.00 27.44 +ATOM 1546 NE2 GLN A 201 15.726 113.578 80.963 1.00 28.93 +ATOM 1547 N HIS A 202 12.263 109.490 78.845 1.00 20.07 +ATOM 1548 CA HIS A 202 11.637 109.756 77.563 1.00 20.65 +ATOM 1549 C HIS A 202 10.523 110.778 77.743 1.00 20.29 +ATOM 1550 O HIS A 202 9.832 110.787 78.769 1.00 20.68 +ATOM 1551 CB HIS A 202 10.936 108.457 77.090 1.00 21.45 +ATOM 1552 CG HIS A 202 11.810 107.242 76.976 1.00 22.47 +ATOM 1553 ND1 HIS A 202 12.650 106.993 75.903 1.00 22.80 +ATOM 1554 CD2 HIS A 202 11.865 106.133 77.753 1.00 20.32 +ATOM 1555 CE1 HIS A 202 13.193 105.786 76.042 1.00 22.68 +ATOM 1556 NE2 HIS A 202 12.732 105.247 77.154 1.00 19.42 +ATOM 1557 N LYS A 203 10.260 111.562 76.687 1.00 21.48 +ATOM 1558 CA LYS A 203 9.080 112.434 76.674 1.00 22.86 +ATOM 1559 C LYS A 203 8.586 112.339 75.264 1.00 24.12 +ATOM 1560 O LYS A 203 9.299 112.712 74.387 1.00 22.83 +ATOM 1561 CB LYS A 203 9.458 113.889 77.013 1.00 26.79 +ATOM 1562 CG LYS A 203 10.157 113.987 78.376 1.00 32.75 +ATOM 1563 CD LYS A 203 11.504 114.710 78.231 1.00 37.38 +ATOM 1564 CE LYS A 203 11.294 116.158 77.796 1.00 43.63 +ATOM 1565 NZ LYS A 203 12.590 116.888 77.906 1.00 46.95 +ATOM 1566 N LEU A 204 7.376 111.825 75.060 1.00 23.07 +ATOM 1567 CA LEU A 204 6.777 111.571 73.717 1.00 21.75 +ATOM 1568 C LEU A 204 5.436 112.305 73.620 1.00 21.55 +ATOM 1569 O LEU A 204 4.609 112.207 74.572 1.00 22.07 +ATOM 1570 CB LEU A 204 6.503 110.102 73.543 1.00 24.08 +ATOM 1571 CG LEU A 204 6.484 109.371 72.216 1.00 31.46 +ATOM 1572 CD1 LEU A 204 5.563 108.154 72.268 1.00 33.26 +ATOM 1573 CD2 LEU A 204 6.306 110.140 70.980 1.00 33.38 +ATOM 1574 N THR A 205 5.266 113.145 72.563 1.00 22.40 +ATOM 1575 CA THR A 205 4.035 114.010 72.514 1.00 21.49 +ATOM 1576 C THR A 205 3.351 113.750 71.198 1.00 21.33 +ATOM 1577 O THR A 205 4.007 113.404 70.195 1.00 23.07 +ATOM 1578 CB THR A 205 4.286 115.566 72.735 1.00 23.67 +ATOM 1579 OG1 THR A 205 3.083 116.122 73.238 1.00 24.26 +ATOM 1580 CG2 THR A 205 4.718 116.248 71.458 1.00 24.98 +ATOM 1581 N ARG A 206 1.993 113.919 71.192 1.00 22.13 +ATOM 1582 CA ARG A 206 1.192 113.825 70.005 1.00 22.41 +ATOM 1583 C ARG A 206 0.319 115.111 69.821 1.00 20.96 +ATOM 1584 O ARG A 206 -0.218 115.641 70.778 1.00 26.35 +ATOM 1585 CB ARG A 206 0.216 112.630 70.091 1.00 24.91 +ATOM 1586 CG ARG A 206 -0.796 112.597 68.938 1.00 24.48 +ATOM 1587 CD ARG A 206 -1.702 111.375 68.897 1.00 27.53 +ATOM 1588 NE ARG A 206 -2.401 111.228 70.160 1.00 25.20 +ATOM 1589 CZ ARG A 206 -3.643 111.610 70.429 1.00 27.44 +ATOM 1590 NH1 ARG A 206 -4.429 112.173 69.518 1.00 26.50 +ATOM 1591 NH2 ARG A 206 -4.125 111.403 71.635 1.00 24.85 +ATOM 1592 N GLU A 207 0.270 115.550 68.576 1.00 25.61 +ATOM 1593 CA GLU A 207 -0.581 116.663 68.108 1.00 29.01 +ATOM 1594 C GLU A 207 -1.368 116.129 66.905 1.00 24.80 +ATOM 1595 O GLU A 207 -0.745 115.654 65.942 1.00 25.64 +ATOM 1596 CB GLU A 207 0.323 117.832 67.707 1.00 35.11 +ATOM 1597 CG GLU A 207 1.473 118.136 68.647 1.00 49.42 +ATOM 1598 CD GLU A 207 1.037 119.028 69.816 1.00 61.21 +ATOM 1599 OE1 GLU A 207 -0.151 118.940 70.212 1.00 69.66 +ATOM 1600 OE2 GLU A 207 1.877 119.771 70.377 1.00 60.20 +ATOM 1601 N ASP A 208 -2.705 116.161 67.005 1.00 27.01 +ATOM 1602 CA ASP A 208 -3.552 115.649 65.951 1.00 27.96 +ATOM 1603 C ASP A 208 -3.390 116.579 64.748 1.00 31.35 +ATOM 1604 O ASP A 208 -3.253 117.779 64.941 1.00 32.72 +ATOM 1605 CB ASP A 208 -4.998 115.632 66.365 1.00 28.82 +ATOM 1606 CG ASP A 208 -5.891 115.398 65.201 1.00 30.62 +ATOM 1607 OD1 ASP A 208 -5.746 114.365 64.540 1.00 31.70 +ATOM 1608 OD2 ASP A 208 -6.650 116.313 64.879 1.00 33.15 +ATOM 1609 N ARG A 209 -3.376 116.037 63.540 1.00 28.85 +ATOM 1610 CA ARG A 209 -3.310 116.845 62.317 1.00 32.38 +ATOM 1611 C ARG A 209 -4.296 116.319 61.247 1.00 31.48 +ATOM 1612 O ARG A 209 -4.001 116.427 60.062 1.00 31.33 +ATOM 1613 CB ARG A 209 -1.949 116.746 61.674 1.00 29.96 +ATOM 1614 CG ARG A 209 -0.790 117.296 62.476 1.00 34.56 +ATOM 1615 CD ARG A 209 -0.691 118.780 62.411 1.00 38.11 +ATOM 1616 NE ARG A 209 -1.473 119.418 63.470 1.00 43.92 +ATOM 1617 CZ ARG A 209 -1.533 120.731 63.702 1.00 49.99 +ATOM 1618 NH1 ARG A 209 -2.321 121.187 64.693 1.00 47.54 +ATOM 1619 NH2 ARG A 209 -0.844 121.586 62.951 1.00 51.43 +ATOM 1620 N SER A 210 -5.380 115.702 61.695 1.00 31.89 +ATOM 1621 CA SER A 210 -6.304 115.050 60.830 1.00 33.57 +ATOM 1622 C SER A 210 -7.167 116.174 60.189 1.00 37.21 +ATOM 1623 O SER A 210 -7.326 117.296 60.716 1.00 35.16 +ATOM 1624 CB SER A 210 -7.236 114.077 61.553 1.00 37.19 +ATOM 1625 OG SER A 210 -6.582 113.056 62.286 1.00 37.12 +ATOM 1626 N ASP A 211 -7.721 115.828 59.059 1.00 36.87 +ATOM 1627 CA ASP A 211 -8.613 116.732 58.325 1.00 36.47 +ATOM 1628 C ASP A 211 -9.665 115.875 57.686 1.00 37.03 +ATOM 1629 O ASP A 211 -9.736 114.657 57.956 1.00 33.71 +ATOM 1630 CB ASP A 211 -7.820 117.553 57.322 1.00 34.95 +ATOM 1631 CG ASP A 211 -6.984 116.714 56.376 1.00 38.09 +ATOM 1632 OD1 ASP A 211 -7.196 115.492 56.201 1.00 37.62 +ATOM 1633 OD2 ASP A 211 -6.045 117.312 55.787 1.00 41.29 +ATOM 1634 N ALA A 212 -10.507 116.468 56.845 1.00 34.13 +ATOM 1635 CA ALA A 212 -11.551 115.701 56.207 1.00 33.57 +ATOM 1636 C ALA A 212 -11.044 114.562 55.304 1.00 33.34 +ATOM 1637 O ALA A 212 -11.792 113.649 55.052 1.00 39.61 +ATOM 1638 CB ALA A 212 -12.438 116.647 55.395 1.00 34.38 +ATOM 1639 N LYS A 213 -9.805 114.583 54.840 1.00 36.61 +ATOM 1640 CA LYS A 213 -9.314 113.526 53.903 1.00 38.29 +ATOM 1641 C LYS A 213 -8.691 112.323 54.635 1.00 36.65 +ATOM 1642 O LYS A 213 -8.874 111.180 54.237 1.00 40.26 +ATOM 1643 CB LYS A 213 -8.272 114.083 52.953 1.00 47.08 +ATOM 1644 CG LYS A 213 -7.901 113.112 51.824 1.00 58.03 +ATOM 1645 CD LYS A 213 -6.572 113.445 51.147 1.00 64.52 +ATOM 1646 CE LYS A 213 -5.957 112.199 50.518 1.00 69.13 +ATOM 1647 NZ LYS A 213 -4.477 112.160 50.705 1.00 72.99 +ATOM 1648 N ASN A 214 -7.943 112.604 55.693 1.00 31.80 +ATOM 1649 CA ASN A 214 -7.159 111.535 56.359 1.00 35.57 +ATOM 1650 C ASN A 214 -6.960 111.785 57.828 1.00 30.90 +ATOM 1651 O ASN A 214 -6.906 112.934 58.322 1.00 31.77 +ATOM 1652 CB ASN A 214 -5.748 111.417 55.770 1.00 37.76 +ATOM 1653 CG ASN A 214 -5.737 110.943 54.338 1.00 32.60 +ATOM 1654 OD1 ASN A 214 -5.268 111.640 53.453 1.00 40.89 +ATOM 1655 ND2 ASN A 214 -6.224 109.769 54.122 1.00 43.70 +ATOM 1656 N GLN A 215 -6.823 110.677 58.545 1.00 31.32 +ATOM 1657 CA GLN A 215 -6.460 110.748 59.945 1.00 29.23 +ATOM 1658 C GLN A 215 -4.909 110.782 59.978 1.00 27.59 +ATOM 1659 O GLN A 215 -4.240 109.973 59.313 1.00 26.58 +ATOM 1660 CB GLN A 215 -7.058 109.558 60.695 1.00 29.03 +ATOM 1661 CG GLN A 215 -6.499 109.426 62.112 1.00 30.63 +ATOM 1662 CD GLN A 215 -7.300 108.482 62.994 1.00 31.32 +ATOM 1663 OE1 GLN A 215 -8.091 107.672 62.492 1.00 29.74 +ATOM 1664 NE2 GLN A 215 -7.104 108.581 64.316 1.00 32.98 +ATOM 1665 N LYS A 216 -4.374 111.791 60.657 1.00 28.86 +ATOM 1666 CA LYS A 216 -2.936 112.087 60.577 1.00 29.41 +ATOM 1667 C LYS A 216 -2.536 112.722 61.850 1.00 26.03 +ATOM 1668 O LYS A 216 -3.329 113.445 62.465 1.00 28.25 +ATOM 1669 CB LYS A 216 -2.613 113.119 59.480 1.00 34.52 +ATOM 1670 CG LYS A 216 -3.285 112.846 58.148 1.00 45.13 +ATOM 1671 CD LYS A 216 -2.653 113.626 56.978 1.00 42.91 +ATOM 1672 CE LYS A 216 -2.608 115.107 57.276 1.00 51.28 +ATOM 1673 NZ LYS A 216 -3.976 115.687 57.334 1.00 53.09 +ATOM 1674 N TRP A 217 -1.271 112.543 62.254 1.00 23.96 +ATOM 1675 CA TRP A 217 -0.820 113.146 63.505 1.00 23.89 +ATOM 1676 C TRP A 217 0.704 113.207 63.501 1.00 23.53 +ATOM 1677 O TRP A 217 1.359 112.564 62.668 1.00 27.39 +ATOM 1678 CB TRP A 217 -1.354 112.490 64.776 1.00 25.73 +ATOM 1679 CG TRP A 217 -0.919 111.071 65.012 1.00 25.99 +ATOM 1680 CD1 TRP A 217 0.151 110.656 65.774 1.00 27.30 +ATOM 1681 CD2 TRP A 217 -1.558 109.883 64.537 1.00 25.19 +ATOM 1682 NE1 TRP A 217 0.263 109.298 65.707 1.00 26.96 +ATOM 1683 CE2 TRP A 217 -0.772 108.792 64.964 1.00 26.13 +ATOM 1684 CE3 TRP A 217 -2.660 109.638 63.715 1.00 25.96 +ATOM 1685 CZ2 TRP A 217 -1.081 107.478 64.630 1.00 26.44 +ATOM 1686 CZ3 TRP A 217 -3.009 108.349 63.431 1.00 26.85 +ATOM 1687 CH2 TRP A 217 -2.187 107.263 63.857 1.00 28.49 +ATOM 1688 N GLN A 218 1.198 114.081 64.340 1.00 25.51 +ATOM 1689 CA GLN A 218 2.620 114.244 64.519 1.00 26.32 +ATOM 1690 C GLN A 218 2.998 113.852 65.950 1.00 23.05 +ATOM 1691 O GLN A 218 2.420 114.333 66.909 1.00 24.91 +ATOM 1692 CB GLN A 218 3.032 115.705 64.272 1.00 26.50 +ATOM 1693 CG GLN A 218 4.533 115.987 64.375 1.00 26.69 +ATOM 1694 CD GLN A 218 4.913 117.386 63.875 1.00 29.98 +ATOM 1695 OE1 GLN A 218 4.908 118.321 64.653 1.00 34.91 +ATOM 1696 NE2 GLN A 218 5.336 117.494 62.640 1.00 30.46 +ATOM 1697 N LEU A 219 4.037 113.050 66.035 1.00 22.79 +ATOM 1698 CA LEU A 219 4.734 112.737 67.279 1.00 23.40 +ATOM 1699 C LEU A 219 6.064 113.434 67.385 1.00 23.42 +ATOM 1700 O LEU A 219 6.795 113.609 66.409 1.00 24.44 +ATOM 1701 CB LEU A 219 5.028 111.241 67.344 1.00 22.90 +ATOM 1702 CG LEU A 219 3.835 110.296 67.221 1.00 23.37 +ATOM 1703 CD1 LEU A 219 4.357 108.852 67.081 1.00 23.83 +ATOM 1704 CD2 LEU A 219 2.773 110.404 68.335 1.00 24.42 +ATOM 1705 N ALA A 220 6.415 113.786 68.598 1.00 21.02 +ATOM 1706 CA ALA A 220 7.748 114.265 68.860 1.00 24.66 +ATOM 1707 C ALA A 220 8.314 113.608 70.127 1.00 23.85 +ATOM 1708 O ALA A 220 7.676 113.559 71.177 1.00 25.28 +ATOM 1709 CB ALA A 220 7.709 115.752 69.015 1.00 25.08 +ATOM 1710 N GLU A 221 9.558 113.169 70.022 1.00 23.56 +ATOM 1711 CA GLU A 221 10.236 112.455 71.133 1.00 25.43 +ATOM 1712 C GLU A 221 11.589 113.104 71.408 1.00 23.32 +ATOM 1713 O GLU A 221 12.286 113.571 70.517 1.00 21.88 +ATOM 1714 CB GLU A 221 10.457 110.968 70.800 1.00 25.20 +ATOM 1715 CG GLU A 221 10.955 110.162 71.987 1.00 26.12 +ATOM 1716 CD GLU A 221 11.304 108.689 71.681 1.00 34.16 +ATOM 1717 OE1 GLU A 221 11.918 108.001 72.533 1.00 40.54 +ATOM 1718 OE2 GLU A 221 11.038 108.200 70.596 1.00 36.70 +ATOM 1719 N HIS A 222 11.904 113.154 72.668 1.00 24.48 +ATOM 1720 CA HIS A 222 13.223 113.547 73.249 1.00 23.89 +ATOM 1721 C HIS A 222 13.564 112.461 74.317 1.00 21.35 +ATOM 1722 O HIS A 222 12.766 112.218 75.245 1.00 20.56 +ATOM 1723 CB HIS A 222 13.041 114.834 73.971 1.00 25.56 +ATOM 1724 CG HIS A 222 14.304 115.388 74.571 1.00 25.11 +ATOM 1725 ND1 HIS A 222 14.317 116.392 75.526 1.00 27.42 +ATOM 1726 CD2 HIS A 222 15.588 115.033 74.376 1.00 24.11 +ATOM 1727 CE1 HIS A 222 15.571 116.647 75.875 1.00 25.03 +ATOM 1728 NE2 HIS A 222 16.361 115.853 75.168 1.00 28.03 +ATOM 1729 N SER A 223 14.692 111.810 74.168 1.00 21.08 +ATOM 1730 CA SER A 223 15.041 110.690 75.048 1.00 20.03 +ATOM 1731 C SER A 223 16.495 110.789 75.387 1.00 19.55 +ATOM 1732 O SER A 223 17.325 111.000 74.504 1.00 22.62 +ATOM 1733 CB SER A 223 14.832 109.306 74.403 1.00 22.95 +ATOM 1734 OG SER A 223 13.423 108.969 74.308 1.00 30.70 +ATOM 1735 N VAL A 224 16.807 110.627 76.664 1.00 20.06 +ATOM 1736 CA VAL A 224 18.166 110.855 77.189 1.00 21.22 +ATOM 1737 C VAL A 224 18.508 109.765 78.211 1.00 22.62 +ATOM 1738 O VAL A 224 17.749 109.560 79.163 1.00 22.41 +ATOM 1739 CB VAL A 224 18.260 112.205 77.907 1.00 22.64 +ATOM 1740 CG1 VAL A 224 19.636 112.394 78.542 1.00 23.63 +ATOM 1741 CG2 VAL A 224 17.970 113.315 76.899 1.00 28.41 +ATOM 1742 N ALA A 225 19.683 109.174 78.031 1.00 20.56 +ATOM 1743 CA ALA A 225 20.152 108.095 78.892 1.00 21.69 +ATOM 1744 C ALA A 225 20.905 108.674 80.100 1.00 24.16 +ATOM 1745 O ALA A 225 21.468 109.780 80.033 1.00 23.37 +ATOM 1746 CB ALA A 225 21.021 107.185 78.049 1.00 21.16 +ATOM 1747 N SER A 226 20.898 107.977 81.227 1.00 23.48 +ATOM 1748 CA SER A 226 21.602 108.446 82.432 1.00 24.28 +ATOM 1749 C SER A 226 21.951 107.269 83.326 1.00 26.76 +ATOM 1750 O SER A 226 21.434 106.175 83.136 1.00 22.90 +ATOM 1751 CB SER A 226 20.802 109.457 83.171 1.00 25.27 +ATOM 1752 OG SER A 226 20.865 110.787 82.620 1.00 26.50 +ATOM 1753 N ARG A 227 22.881 107.479 84.238 1.00 27.06 +ATOM 1754 CA ARG A 227 23.150 106.492 85.275 1.00 26.86 +ATOM 1755 C ARG A 227 22.504 106.925 86.534 1.00 23.62 +ATOM 1756 O ARG A 227 21.994 108.017 86.645 1.00 25.40 +ATOM 1757 CB ARG A 227 24.664 106.328 85.452 1.00 26.91 +ATOM 1758 CG ARG A 227 25.281 105.642 84.269 1.00 34.71 +ATOM 1759 CD ARG A 227 26.786 105.544 84.434 1.00 39.13 +ATOM 1760 NE ARG A 227 27.380 104.736 83.370 1.00 45.75 +ATOM 1761 CZ ARG A 227 28.573 104.966 82.821 1.00 52.87 +ATOM 1762 NH1 ARG A 227 29.022 104.163 81.853 1.00 50.55 +ATOM 1763 NH2 ARG A 227 29.329 105.988 83.221 1.00 57.70 +ATOM 1764 N SER A 228 22.451 106.016 87.494 1.00 25.57 +ATOM 1765 CA SER A 228 22.048 106.367 88.815 1.00 27.34 +ATOM 1766 C SER A 228 22.696 107.677 89.328 1.00 28.28 +ATOM 1767 O SER A 228 23.916 107.876 89.215 1.00 27.33 +ATOM 1768 CB SER A 228 22.378 105.221 89.829 1.00 26.85 +ATOM 1769 OG SER A 228 22.296 105.772 91.149 1.00 25.83 +ATOM 1770 N ALA A 229 21.882 108.531 89.930 1.00 27.29 +ATOM 1771 CA ALA A 229 22.366 109.773 90.550 1.00 30.94 +ATOM 1772 C ALA A 229 23.007 109.613 91.934 1.00 33.09 +ATOM 1773 O ALA A 229 23.563 110.563 92.476 1.00 32.60 +ATOM 1774 CB ALA A 229 21.233 110.771 90.610 1.00 31.62 +ATOM 1775 N LEU A 230 22.975 108.411 92.492 1.00 35.26 +ATOM 1776 CA LEU A 230 23.504 108.156 93.839 1.00 35.46 +ATOM 1777 C LEU A 230 24.891 107.509 93.795 1.00 35.27 +ATOM 1778 O LEU A 230 25.126 106.567 93.033 1.00 30.25 +ATOM 1779 CB LEU A 230 22.515 107.281 94.629 1.00 33.33 +ATOM 1780 CG LEU A 230 21.198 108.056 94.820 1.00 33.14 +ATOM 1781 CD1 LEU A 230 20.127 107.410 93.969 1.00 35.38 +ATOM 1782 CD2 LEU A 230 20.765 108.228 96.264 1.00 32.20 +ATOM 1783 N ALA A 231 25.812 108.030 94.619 1.00 39.22 +ATOM 1784 CA ALA A 231 27.223 107.546 94.636 1.00 42.07 +ATOM 1785 C ALA A 231 27.318 106.129 95.157 1.00 45.74 +ATOM 1786 O ALA A 231 28.101 105.314 94.693 1.00 46.59 +ATOM 1787 CB ALA A 231 28.097 108.469 95.494 1.00 42.30 +ATOM 1788 OXT ALA A 231 26.561 105.747 96.056 1.00 48.97 diff --git a/src/poli/tests/static_files_for_tests/test_black_box_instancing.py b/src/poli/tests/static_files_for_tests/test_black_box_instancing.py new file mode 100644 index 00000000..7843f240 --- /dev/null +++ b/src/poli/tests/static_files_for_tests/test_black_box_instancing.py @@ -0,0 +1,178 @@ +from pathlib import Path +import pytest + +import numpy as np + +from poli.objective_repository import ( + AlohaBlackBox, + DockstringBlackBox, + DRD3BlackBox, + FoldXRFPLamboBlackBox, + FoldXSASABlackBox, + FoldXStabilityBlackBox, + FoldXStabilityAndSASABlackBox, + GFPCBasBlackBox, + GFPSelectionBlackBox, + PenalizedLogPLamboBlackBox, + RaspBlackBox, + LogPBlackBox, + QEDBlackBox, + WhiteNoiseBlackBox, +) + +TESTS_FOLDER = Path(__file__).parent.parent.resolve() + +SEED = np.random.randint(0, 1000) + +test_data = [ + ("aloha", AlohaBlackBox, {}), + ( + "dockstring", + DockstringBlackBox, + {"target_name": "drd2", "string_representation": "SMILES"}, + ), + ( + "drd3_docking", + DRD3BlackBox, + {"string_representation": "SMILES", "force_isolation": True}, + ), + ( + "foldx_rfp_lambo", + FoldXRFPLamboBlackBox, + {}, + ), + ( + "foldx_sasa", + FoldXSASABlackBox, + { + "wildtype_pdb_path": TESTS_FOLDER + / "static_files_for_tests" + / "101m_Repair.pdb", + "force_isolation": True, + }, + ), + ( + "foldx_stability", + FoldXStabilityBlackBox, + { + "wildtype_pdb_path": TESTS_FOLDER + / "static_files_for_tests" + / "101m_Repair.pdb", + "force_isolation": True, + }, + ), + ( + "foldx_stability_and_sasa", + FoldXStabilityAndSASABlackBox, + { + "wildtype_pdb_path": TESTS_FOLDER + / "static_files_for_tests" + / "101m_Repair.pdb", + "force_isolation": True, + "verbose": True, + }, + ), + ( + "gfp_cbas", + GFPCBasBlackBox, + { + "problem_type": "gp", + "force_isolation": True, + }, + ), + ( + "gfp_cbas", + GFPCBasBlackBox, + { + "problem_type": "vae", + "force_isolation": True, + }, + ), + ( + "gfp_cbas", + GFPCBasBlackBox, + { + "problem_type": "elbo", + "force_isolation": True, + }, + ), + ( + "gfp_select", + GFPSelectionBlackBox, + { + "force_isolation": True, + }, + ), + ( + "penalized_logp_lambo", + PenalizedLogPLamboBlackBox, + { + "force_isolation": False, + }, + ), + ( + "rasp", + RaspBlackBox, + { + "wildtype_pdb_path": TESTS_FOLDER / "static_files_for_tests" / "3ned.pdb", + "force_isolation": False, + }, + ), + ( + "rdkit_logp", + LogPBlackBox, + {}, + ), + ( + "rdkit_qed", + QEDBlackBox, + {}, + ), + # TODO: to test this, I'd need access to lambo's assets. + # ( + # "rfp_foldx_stability_and_sasa", + # FoldXStabilityAndSASABlackBox, + # {}, + # ), + ("white_noise", WhiteNoiseBlackBox, {}), +] + + +@pytest.mark.parametrize( + "black_box_name, black_box_class, kwargs_for_black_box", + test_data, +) +@pytest.mark.slow() +def test_instancing_a_black_box_both_ways_matches( + black_box_name, black_box_class, kwargs_for_black_box +): + from poli import create + from poli.core.util.seeding import seed_python_numpy_and_torch + + problem = create( + name=black_box_name, + seed=SEED, + **kwargs_for_black_box, + ) + x0 = problem.x0 + if black_box_name == "foldx_rfp_lambo": + x0 = x0[0].reshape(1, -1) + elif black_box_name == "gfp_select": + x0 = x0[:10] + y0 = problem.black_box(x0) + + seed_python_numpy_and_torch(SEED) + f = black_box_class(**kwargs_for_black_box) + y0_ = f(x0) + + # if problem.info.deterministic: + # TODO: ask Richard about gfp select. + if black_box_name != "gfp_select": + assert np.allclose(y0_, y0) + + +if __name__ == "__main__": + for black_box_name, black_box_class, kwargs in test_data: + test_instancing_a_black_box_both_ways_matches( + black_box_name, black_box_class, kwargs + ) diff --git a/src/poli/tests/test_core_promises.py b/src/poli/tests/test_core_promises.py new file mode 100644 index 00000000..c7375f21 --- /dev/null +++ b/src/poli/tests/test_core_promises.py @@ -0,0 +1,43 @@ +"""This test suite contains the core promises we make to the user.""" + +import pytest +import numpy as np + + +def test_creating_an_instance_of_a_black_box(): + from poli.objective_repository import WhiteNoiseBlackBox + + f = WhiteNoiseBlackBox() + x = np.array([["1", "2", "3"]]) + y = f(x) + + +def test_creating_a_problem(): + from poli import create + + white_noise_problem = create( + name="white_noise", + seed=42, + evaluation_budget=100, + ) + + f, x0 = white_noise_problem.black_box, white_noise_problem.x0 + y0 = f(x0) + + f.terminate() + + +def test_instancing_a_black_box_that_requires_isolation(): + from poli.objective_repository.dockstring.register import DockstringBlackBox + + f = DockstringBlackBox( + target_name="DRD2", + string_representation="SMILES", + ) + + risperidone_smiles = "CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F" + + # TODO: replace for proper smiles tokenization. + x0 = np.array([list(risperidone_smiles)]) + + print(f(x0)) diff --git a/src/poli/tests/test_minimal_working_example.py b/src/poli/tests/test_minimal_working_example.py index fa0fbe96..66a54883 100644 --- a/src/poli/tests/test_minimal_working_example.py +++ b/src/poli/tests/test_minimal_working_example.py @@ -1,12 +1,22 @@ -def test_minimal_working_example(): +def test_minimal_working_example_of_problem_creation(): """ Tests the minimal working example from the readme, verbatum. """ import numpy as np from poli import objective_factory - f, x0, y0 = objective_factory.create(name="white_noise") + white_noise_problem = objective_factory.create(name="white_noise") + f = white_noise_problem.black_box x = np.array([["1", "2", "3"]]) # must be of shape [b, L], in this case [1, 3]. for _ in range(5): print(f"f(x) = {f(x)}") + + +def test_minimal_working_example_of_black_box_instancing(): + import numpy as np + from poli.objective_repository import WhiteNoiseBlackBox + + f = WhiteNoiseBlackBox() + x = np.array([["1", "2", "3"]]) + print(f"f(x) = {f(x)}") diff --git a/src/poli/tests/test_seeding.py b/src/poli/tests/test_seeding.py index 6f05e53a..86cd6a7d 100644 --- a/src/poli/tests/test_seeding.py +++ b/src/poli/tests/test_seeding.py @@ -8,21 +8,27 @@ from poli import objective_factory -def test_seeding_in_white_noise(): - _, _, y0 = objective_factory.create( +def test_seeding_in_white_noise_factory_creation(): + problem_1 = objective_factory.create( "white_noise", seed=42, batch_size=1, parallelize=False ) + f, x0 = problem_1.black_box, problem_1.x0 + y0 = f(x0) - _, _, y1 = objective_factory.create( + problem_2 = objective_factory.create( "white_noise", seed=42, batch_size=1, parallelize=False ) + f, x0 = problem_2.black_box, problem_2.x0 + y1 = f(x0) - _, _, y2 = objective_factory.create( + problem_3 = objective_factory.create( "white_noise", seed=43, batch_size=1, parallelize=False ) + f, x0 = problem_3.black_box, problem_3.x0 + y2 = f(x0) assert (y0 == y1).all() and not np.isclose(y0, y2).all() if __name__ == "__main__": - test_seeding_in_white_noise() + test_seeding_in_white_noise_factory_creation() diff --git a/tox.ini b/tox.ini index 9c5851e3..35bdce22 100644 --- a/tox.ini +++ b/tox.ini @@ -15,15 +15,24 @@ deps = commands = sh -c "rm -rf ~/.poli_objectives/*.sh" sh -c "rm -rf ~/.poli_objectives/config.rc" + sh -c 'if conda info --envs | grep -q poli__base; then echo "poli__base already exists"; else conda env create -f ./src/poli/objective_repository/aloha/environment.yml; fi' + sh -c "conda run -n poli__base python -m pip uninstall -y poli" + sh -c "conda run -n poli__base python -m pip install -e ." sh -c 'if conda info --envs | grep -q poli__chem; then echo "poli__chem already exists"; else conda env create -f ./src/poli/objective_repository/rdkit_qed/environment.yml; fi' sh -c "conda run -n poli__chem python -m pip uninstall -y poli" sh -c "conda run -n poli__chem python -m pip install -e ." sh -c 'if conda info --envs | grep -q poli__protein; then echo "poli__protein already exists"; else conda env create -f ./src/poli/objective_repository/foldx_stability/environment.yml; fi' sh -c "conda run -n poli__protein python -m pip uninstall -y poli" sh -c "conda run -n poli__protein python -m pip install -e ." - sh -c 'if conda info --envs | grep -q poli__dockstring; then echo "poli__protein already exists"; else conda env create -f ./src/poli/objective_repository/dockstring/environment.yml; fi' + sh -c 'if conda info --envs | grep -q poli__dockstring; then echo "poli__dockstring already exists"; else conda env create -f ./src/poli/objective_repository/dockstring/environment.yml; fi' sh -c "conda run -n poli__dockstring python -m pip uninstall -y poli" sh -c "conda run -n poli__dockstring python -m pip install -e ." + sh -c 'if conda info --envs | grep -q poli__tdc; then echo "poli__tdc already exists"; else conda env create -f ./src/poli/objective_repository/sa_tdc/environment.yml; fi' + sh -c "conda run -n poli__tdc python -m pip uninstall -y poli" + sh -c "conda run -n poli__tdc python -m pip install -e ." + sh -c 'if conda info --envs | grep -q poli__lambo; then echo "poli__lambo already exists"; else conda env create -f ./src/poli/objective_repository/foldx_rfp_lambo/environment.yml; fi' + sh -c "conda run -n poli__lambo python -m pip uninstall -y poli" + sh -c "conda run -n poli__lambo python -m pip install -e ." pytest {tty:--color=yes} -v -m "not slow" {posargs} sh -c "rm -rf ~/.poli_objectives/*.sh" sh -c "rm -rf ~/.poli_objectives/config.rc"