BindCraft.ipynb

{
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  "nbformat_minor": 0,
  "metadata": {
    "colab": {
      "provenance": [],
      "gpuType": "A100",
      "machine_shape": "hm",
      "include_colab_link": true
    },
    "kernelspec": {
      "name": "python3",
      "display_name": "Python 3"
    },
    "language_info": {
      "name": "python"
    },
    "accelerator": "GPU"
  },
  "cells": [
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "view-in-github",
        "colab_type": "text"
      },
      "source": [
        "<a href=\"https://colab.research.google.com/github/deepsatflow/adaptyv-bio-pdc/blob/main/BindCraft.ipynb\" target=\"_parent\"><img src=\"https://colab.research.google.com/assets/colab-badge.svg\" alt=\"Open In Colab\"/></a>"
      ]
    },
    {
      "cell_type": "markdown",
      "source": [
        "# BindCraft: Protein binder design\n",
        "\n",
        "<img src=\"https://github.com/martinpacesa/BindCraft/blob/main/pipeline.png?raw=true\">\n",
        "\n",
        "Simple binder design pipeline using AlphaFold2 backpropagation, MPNN, and PyRosetta. Select your target and let the script do the rest of the work and finish once you have enough designs to order!\n",
        "\n",
        "The designs will be saved on your Google Drive under BindCraft/[design_name]/ and you can continue running the design pipeline if the session times out and it will continue adding new designs."
      ],
      "metadata": {
        "id": "MTagjooX0XC1"
      }
    },
    {
      "cell_type": "code",
      "execution_count": 3,
      "metadata": {
        "id": "7fMzl8JiyaXm",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "ca790ded-d70d-4d14-d71e-115292c850a9",
        "cellView": "form"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "BindCraft components already installed, ready to run!\n",
            "CPU times: user 0 ns, sys: 543 µs, total: 543 µs\n",
            "Wall time: 435 µs\n"
          ]
        }
      ],
      "source": [
        "#@title Installation\n",
        "%%time\n",
        "import os, time, gc, io\n",
        "import contextlib\n",
        "from datetime import datetime\n",
        "import json\n",
        "\n",
        "if not os.path.isfile(\"bindcraft/params/done.txt\"):\n",
        "  print(\"Installing required BindCraft components\")\n",
        "\n",
        "  print(\"Pulling BindCraft code from Github\")\n",
        "  os.makedirs('/content/bindcraft/', exist_ok=True)\n",
        "  !git clone https://github.com/martinpacesa/BindCraft /content/bindcraft/\n",
        "  os.system(\"chmod +x /content/bindcraft/functions/dssp\")\n",
        "  os.system(\"chmod +x /content/bindcraft/functions/DAlphaBall.gcc\")\n",
        "\n",
        "  print(\"Installing ColabDesign\")\n",
        "  os.system(\"(mkdir bindcraft/params; apt-get install aria2 -qq; \\\n",
        "  aria2c -q -x 16 https://storage.googleapis.com/alphafold/alphafold_params_2022-12-06.tar; \\\n",
        "  tar -xf alphafold_params_2022-12-06.tar -C bindcraft/params; touch bindcraft/params/done.txt )&\")\n",
        "  os.system(\"pip install git+https://github.com/sokrypton/ColabDesign.git\")\n",
        "  # for debugging purposes\n",
        "  os.system(\"ln -s /usr/local/lib/python3.*/dist-packages/colabdesign colabdesign\")\n",
        "\n",
        "  print(\"Installing PyRosetta\")\n",
        "  os.system(\"pip install pyrosettacolabsetup\")\n",
        "  with contextlib.redirect_stdout(io.StringIO()):\n",
        "    import pyrosettacolabsetup\n",
        "    pyrosettacolabsetup.install_pyrosetta(serialization=True, cache_wheel_on_google_drive=False)\n",
        "\n",
        "  print(\"Downgrading BioPython\")\n",
        "  os.system(\"pip uninstall -y biopython\")\n",
        "  os.system(\"pip install biopython==1.79\")\n",
        "\n",
        "  # download params\n",
        "  if not os.path.isfile(\"bindcraft/params/done.txt\"):\n",
        "    print(\"downloading AlphaFold params\")\n",
        "    while not os.path.isfile(\"bindcraft/params/done.txt\"):\n",
        "      time.sleep(5)\n",
        "\n",
        "  print(\"BindCraft installation is finished, ready to run!\")\n",
        "else:\n",
        "  print(\"BindCraft components already installed, ready to run!\")"
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title Mount your Google Drive to save design results\n",
        "from google.colab import drive\n",
        "drive.mount('/content/drive')\n",
        "currenttime = datetime.now().strftime(\"%Y-%m-%d %H:%M:%S\")\n",
        "print(f\"Google drive mounted at: {currenttime}\")\n",
        "\n",
        "bindcraft_google_drive = '/content/drive/My Drive/BindCraft/'\n",
        "os.makedirs(bindcraft_google_drive, exist_ok=True)\n",
        "print(\"BindCraft folder successfully created in your drive!\")"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "cellView": "form",
        "id": "01IH64-ycCQY",
        "outputId": "ba79c59f-4645-4532-b8ee-3d9a380132e9"
      },
      "execution_count": 4,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Mounted at /content/drive\n",
            "Google drive mounted at: 2024-10-04 16:17:48\n",
            "BindCraft folder successfully created in your drive!\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title Binder design settings\n",
        "# @markdown ---\n",
        "# @markdown Enter path where to save your designs. We recommend to save on Google drive so that you can continue generating at any time.\n",
        "design_path = \"/content/drive/MyDrive/BindCraft/6ARU/\" # @param {\"type\":\"string\",\"placeholder\":\"/content/drive/MyDrive/BindCraft/PDL1/\"}\n",
        "\n",
        "# @markdown Enter the name that should be prefixed to your binders (generally target name).\n",
        "binder_name = \"6ARU\" # @param {\"type\":\"string\",\"placeholder\":\"PDL1\"}\n",
        "\n",
        "# @markdown The path to the .pdb structure of your target. Can be an experimental or AlphaFold2 structure. We recommend trimming the structure to as small as needed, as the whole selected chains will be backpropagated through the network and can significantly increase running times.\n",
        "starting_pdb = \"/content/6ARU_CHAIN_A_TRIMMED.pdb\" # @param {\"type\":\"string\",\"placeholder\":\"/content/bindcraft/example/PDL1.pdb\"}\n",
        "\n",
        "# @markdown Which chains of your PDB to target? Can be one or multiple, in a comma-separated format. Other chains will be ignored during design.\n",
        "chains = \"A\" # @param {\"type\":\"string\",\"placeholder\":\"A,C\"}\n",
        "\n",
        "# @markdown What positions to target in your protein of interest? For example `1,2-10` or chain specific `A1-10,B1-20` or entire chains `A`. If left blank, an appropriate site will be selected by the pipeline.\n",
        "target_hotspot_residues = \"\" # @param {\"type\":\"string\",\"placeholder\":\"\"}\n",
        "\n",
        "# @markdown What is the minimum and maximum size of binders you want to design? Pipeline will randomly sample different sizes between these values.\n",
        "lengths = \"48,48\" # @param {\"type\":\"string\",\"placeholder\":\"70,150\"}\n",
        "\n",
        "# @markdown How many binder designs passing filters do you require?\n",
        "number_of_final_designs = 5 # @param {\"type\":\"integer\",\"placeholder\":\"100\"}\n",
        "# @markdown ---\n",
        "\n",
        "lengths = [int(x.strip()) for x in lengths.split(',') if len(lengths.split(',')) == 2]\n",
        "\n",
        "if len(lengths) != 2:\n",
        "    raise ValueError(\"Incorrect specification of binder lengths.\")\n",
        "\n",
        "\n",
        "settings = {\n",
        "    \"design_path\": design_path,\n",
        "    \"binder_name\": binder_name,\n",
        "    \"starting_pdb\": starting_pdb,\n",
        "    \"chains\": chains,\n",
        "    \"target_hotspot_residues\": target_hotspot_residues,\n",
        "    \"lengths\": lengths,\n",
        "    \"number_of_final_designs\": number_of_final_designs\n",
        "}\n",
        "\n",
        "target_settings_path = \"/content/bindcraft/settings_target/\"+binder_name+\".json\"\n",
        "\n",
        "with open(target_settings_path, 'w') as f:\n",
        "    json.dump(settings, f, indent=4)\n",
        "\n",
        "currenttime = datetime.now().strftime(\"%Y-%m-%d %H:%M:%S\")\n",
        "print(f\"Binder design settings updated at: {currenttime}\")\n",
        "print(f\"New .json file with target settings has been generated in: {target_settings_path}\")"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "cellView": "form",
        "id": "RbL-S_t2hicj",
        "outputId": "6bd25c18-9982-4380-cf65-a691c61e68f2"
      },
      "execution_count": 5,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Binder design settings updated at: 2024-10-04 16:17:48\n",
            "New .json file with target settings has been generated in: /content/bindcraft/settings_target/6ARU.json\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title Advanced settings\n",
        "# @markdown ---\n",
        "# @markdown Which binder design protocol to run? Default is recommended. \"Beta-sheet\" promotes the design of more beta sheeted proteins, but requires more sampling. \"Peptide\" is optimised for helical peptide binders.\n",
        "advanced_option = \"Default\" # @param [\"Default\",\"Beta-sheet\",\"Peptide\"]\n",
        "# @markdown ---\n",
        "\n",
        "if advanced_option == \"Default\":\n",
        "    advanced_settings_path = \"/content/bindcraft/settings_advanced/4stage_multimer.json\"\n",
        "elif advanced_option == \"Beta-sheet\":\n",
        "    advanced_settings_path = \"/content/bindcraft/settings_advanced/4stage_multimer_beta.json\"\n",
        "elif advanced_option == \"Peptide\":\n",
        "    advanced_settings_path = \"/content/bindcraft/settings_advanced/4stage_multimer_peptides.json\"\n",
        "else:\n",
        "    raise ValueError(f\"Unsupported protocol\")\n",
        "\n",
        "currenttime = datetime.now().strftime(\"%Y-%m-%d %H:%M:%S\")\n",
        "print(f\"Advanced design settings updated at: {currenttime}\")"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "cellView": "form",
        "id": "qcEjqCIlhire",
        "outputId": "1a5d6852-d215-48ff-b10e-e58a9b5d97df"
      },
      "execution_count": 6,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Advanced design settings updated at: 2024-10-04 16:17:48\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title Filters\n",
        "# @markdown ---\n",
        "# @markdown Which filters for designs to use? \"Default\" are recommended, \"Peptide\" are for the design of peptide binders, \"None\" is for benchmarking.\n",
        "filter_option = \"Default\" # @param [\"Default\",\"Peptide\", \"None\"]\n",
        "# @markdown ---\n",
        "\n",
        "if filter_option == \"Default\":\n",
        "    filter_settings_path = \"/content/bindcraft/settings_filters/default_filters.json\"\n",
        "elif filter_option == \"None\":\n",
        "    filter_settings_path = \"/content/bindcraft/settings_filters/no_filters.json\"\n",
        "elif filter_option == \"Peptide\":\n",
        "    filter_settings_path = \"/content/bindcraft/settings_filters/filters_peptides.json\"\n",
        "else:\n",
        "    raise ValueError(f\"Unsupported filter type\")\n",
        "\n",
        "currenttime = datetime.now().strftime(\"%Y-%m-%d %H:%M:%S\")\n",
        "print(f\"Filter settings updated at: {currenttime}\")"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "cellView": "form",
        "id": "r-OpCVe4hi5Q",
        "outputId": "8e4d9a2c-a961-4b3e-fe89-9d1c38050041"
      },
      "execution_count": 7,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Filter settings updated at: 2024-10-04 16:17:48\n"
          ]
        }
      ]
    },
    {
      "cell_type": "markdown",
      "source": [
        "# Everything is set, BindCraft is ready to run!"
      ],
      "metadata": {
        "id": "BR3gtmcChtvX"
      }
    },
    {
      "cell_type": "code",
      "source": [
        "# @title Import functions and settings\n",
        "from bindcraft.functions import *\n",
        "\n",
        "args = {\"settings\":target_settings_path,\n",
        "        \"filters\":filter_settings_path,\n",
        "        \"advanced\":advanced_settings_path}\n",
        "\n",
        "# Check if JAX-capable GPU is available, otherwise exit\n",
        "check_jax_gpu()\n",
        "\n",
        "# perform checks of input setting files\n",
        "settings_path, filters_path, advanced_path = (args[\"settings\"], args[\"filters\"], args[\"advanced\"])\n",
        "\n",
        "### load settings from JSON\n",
        "target_settings, advanced_settings, filters = load_json_settings(settings_path, filters_path, advanced_path)\n",
        "\n",
        "settings_file = os.path.basename(settings_path).split('.')[0]\n",
        "filters_file = os.path.basename(filters_path).split('.')[0]\n",
        "advanced_file = os.path.basename(advanced_path).split('.')[0]\n",
        "\n",
        "### set package settings\n",
        "advanced_settings[\"af_params_dir\"] = '/content/bindcraft/params/'\n",
        "advanced_settings[\"dssp_path\"] = '/content/bindcraft/functions/dssp'\n",
        "advanced_settings[\"dalphaball_path\"] = '/content/bindcraft/functions/DAlphaBall.gcc'\n",
        "\n",
        "### load AF2 model settings\n",
        "design_models, prediction_models, multimer_validation = load_af2_models(advanced_settings[\"use_multimer_design\"])\n",
        "\n",
        "### generate directories, design path names can be found within the function\n",
        "design_paths = generate_directories(target_settings[\"design_path\"])\n",
        "\n",
        "### generate dataframes\n",
        "trajectory_labels, design_labels, final_labels = generate_dataframe_labels()\n",
        "\n",
        "trajectory_csv = os.path.join(target_settings[\"design_path\"], 'trajectory_stats.csv')\n",
        "mpnn_csv = os.path.join(target_settings[\"design_path\"], 'mpnn_design_stats.csv')\n",
        "final_csv = os.path.join(target_settings[\"design_path\"], 'final_design_stats.csv')\n",
        "failure_csv = os.path.join(target_settings[\"design_path\"], 'failure_csv.csv')\n",
        "\n",
        "create_dataframe(trajectory_csv, trajectory_labels)\n",
        "create_dataframe(mpnn_csv, design_labels)\n",
        "create_dataframe(final_csv, final_labels)\n",
        "generate_filter_pass_csv(failure_csv, args[\"filters\"])\n",
        "\n",
        "currenttime = datetime.now().strftime(\"%Y-%m-%d %H:%M:%S\")\n",
        "print(f\"Loaded design functions and settings at: {currenttime}\")"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "LgRFO3EKAnM5",
        "outputId": "6b7e9a4a-c98a-4355-f700-e3d3810ccae5",
        "cellView": "form"
      },
      "execution_count": 8,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Available GPUs:\n",
            "NVIDIA A100-SXM4-40GB1: gpu\n",
            "Loaded design functions and settings at: 2024-10-04 16:17:54\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title Initialise PyRosetta\n",
        "\n",
        "####################################\n",
        "####################################\n",
        "####################################\n",
        "### initialise PyRosetta\n",
        "pr.init(f'-ignore_unrecognized_res -ignore_zero_occupancy -mute all -holes:dalphaball {advanced_settings[\"dalphaball_path\"]} -corrections::beta_nov16 true -relax:default_repeats 1')"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "cellView": "form",
        "id": "1sOAn_xyEZKo",
        "outputId": "c830b9ea-0660-465c-ac29-c75ac53fd2da"
      },
      "execution_count": 9,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "┌──────────────────────────────────────────────────────────────────────────────┐\n",
            "│                                 PyRosetta-4                                  │\n",
            "│              Created in JHU by Sergey Lyskov and PyRosetta Team              │\n",
            "│              (C) Copyright Rosetta Commons Member Institutions               │\n",
            "│                                                                              │\n",
            "│ NOTE: USE OF PyRosetta FOR COMMERCIAL PURPOSES REQUIRE PURCHASE OF A LICENSE │\n",
            "│         See LICENSE.PyRosetta.md or email license@uw.edu for details         │\n",
            "└──────────────────────────────────────────────────────────────────────────────┘\n",
            "PyRosetta-4 2024 [Rosetta PyRosetta4.Release.python310.ubuntu.cxx11thread.serialization 2024.39+release.59628fbc5bc09f1221e1642f1f8d157ce49b1410 2024-09-23T07:49:48] retrieved from: http://www.pyrosetta.org\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title Run BindCraft!\n",
        "####################################\n",
        "###################### BindCraft Run\n",
        "####################################\n",
        "# initialise counters\n",
        "script_start_time = time.time()\n",
        "trajectory_n = 1\n",
        "accepted_designs = 0\n",
        "rejected_designs = 0\n",
        "\n",
        "### start design loop\n",
        "while True:\n",
        "    ### check if we have the target number of binders\n",
        "    final_designs_reached = check_accepted_designs(design_paths, mpnn_csv, final_labels, final_csv, advanced_settings, target_settings, design_labels)\n",
        "\n",
        "    if final_designs_reached:\n",
        "        # stop design loop execution\n",
        "        break\n",
        "\n",
        "    ### check if we reached maximum allowed trajectories\n",
        "    max_trajectories_reached = check_n_trajectories(design_paths, advanced_settings)\n",
        "\n",
        "    if max_trajectories_reached:\n",
        "        break\n",
        "\n",
        "    ### Initialise design\n",
        "    # measure time to generate design\n",
        "    trajectory_start_time = time.time()\n",
        "\n",
        "    # generate random seed to vary designs\n",
        "    seed = int(np.random.randint(0, high=999999, size=1, dtype=int)[0])\n",
        "\n",
        "    # sample binder design length randomly from defined distribution\n",
        "    samples = np.arange(min(target_settings[\"lengths\"]), max(target_settings[\"lengths\"]) + 1)\n",
        "    length = np.random.choice(samples)\n",
        "\n",
        "    # load desired helicity value to sample different secondary structure contents\n",
        "    helicity_value = load_helicity(advanced_settings)\n",
        "\n",
        "    # generate design name and check if same trajectory was already run\n",
        "    design_name = target_settings[\"binder_name\"] + \"_l\" + str(length) + \"_s\"+ str(seed)\n",
        "    trajectory_dirs = [\"Trajectory\", \"Trajectory/Relaxed\", \"Trajectory/LowConfidence\", \"Trajectory/Clashing\"]\n",
        "    trajectory_exists = any(os.path.exists(os.path.join(design_paths[trajectory_dir], design_name + \".pdb\")) for trajectory_dir in trajectory_dirs)\n",
        "\n",
        "    if not trajectory_exists:\n",
        "        print(\"Starting trajectory: \"+design_name)\n",
        "\n",
        "        ### Begin binder hallucination\n",
        "        trajectory = binder_hallucination(design_name, target_settings[\"starting_pdb\"], target_settings[\"chains\"],\n",
        "                                            target_settings[\"target_hotspot_residues\"], length, seed, helicity_value,\n",
        "                                            design_models, advanced_settings, design_paths, failure_csv)\n",
        "        trajectory_metrics = copy_dict(trajectory.aux[\"log\"]) # contains plddt, ptm, i_ptm, pae, i_pae\n",
        "        trajectory_pdb = os.path.join(design_paths[\"Trajectory\"], design_name + \".pdb\")\n",
        "\n",
        "        # round the metrics to two decimal places\n",
        "        trajectory_metrics = {k: round(v, 2) if isinstance(v, float) else v for k, v in trajectory_metrics.items()}\n",
        "\n",
        "        # time trajectory\n",
        "        trajectory_time = time.time() - trajectory_start_time\n",
        "        trajectory_time_text = f\"{'%d hours, %d minutes, %d seconds' % (int(trajectory_time // 3600), int((trajectory_time % 3600) // 60), int(trajectory_time % 60))}\"\n",
        "        print(\"Starting trajectory took: \"+trajectory_time_text)\n",
        "        print(\"\")\n",
        "\n",
        "        # Proceed if there is no trajectory termination signal\n",
        "        if trajectory_metrics['terminate'] == \"\":\n",
        "            # Relax binder to calculate statistics\n",
        "            trajectory_relaxed = os.path.join(design_paths[\"Trajectory/Relaxed\"], design_name + \".pdb\")\n",
        "            pr_relax(trajectory_pdb, trajectory_relaxed)\n",
        "\n",
        "            # define binder chain, placeholder in case multi-chain parsing in ColabDesign gets changed\n",
        "            binder_chain = \"B\"\n",
        "\n",
        "            # Calculate clashes before and after relaxation\n",
        "            num_clashes_trajectory = calculate_clash_score(trajectory_pdb)\n",
        "            num_clashes_relaxed = calculate_clash_score(trajectory_relaxed)\n",
        "\n",
        "            # secondary structure content of starting trajectory binder and interface\n",
        "            trajectory_alpha, trajectory_beta, trajectory_loops, trajectory_alpha_interface, trajectory_beta_interface, trajectory_loops_interface, trajectory_i_plddt, trajectory_ss_plddt = calc_ss_percentage(trajectory_pdb, advanced_settings, binder_chain)\n",
        "\n",
        "            # analyze interface scores for relaxed af2 trajectory\n",
        "            trajectory_interface_scores, trajectory_interface_AA, trajectory_interface_residues = score_interface(trajectory_relaxed, binder_chain)\n",
        "\n",
        "            # starting binder sequence\n",
        "            trajectory_sequence = trajectory.get_seq(get_best=True)[0]\n",
        "\n",
        "            # analyze sequence\n",
        "            traj_seq_notes = validate_design_sequence(trajectory_sequence, num_clashes_relaxed, advanced_settings)\n",
        "\n",
        "            # target structure RMSD compared to input PDB\n",
        "            trajectory_target_rmsd = unaligned_rmsd(target_settings[\"starting_pdb\"], trajectory_pdb, target_settings[\"chains\"], 'A')\n",
        "\n",
        "            # save trajectory statistics into CSV\n",
        "            trajectory_data = [design_name, advanced_settings[\"design_algorithm\"], length, seed, helicity_value, target_settings[\"target_hotspot_residues\"], trajectory_sequence, trajectory_interface_residues,\n",
        "                                trajectory_metrics['plddt'], trajectory_metrics['ptm'], trajectory_metrics['i_ptm'], trajectory_metrics['pae'], trajectory_metrics['i_pae'],\n",
        "                                trajectory_i_plddt, trajectory_ss_plddt, num_clashes_trajectory, num_clashes_relaxed, trajectory_interface_scores['binder_score'],\n",
        "                                trajectory_interface_scores['surface_hydrophobicity'], trajectory_interface_scores['interface_sc'], trajectory_interface_scores['interface_packstat'],\n",
        "                                trajectory_interface_scores['interface_dG'], trajectory_interface_scores['interface_dSASA'], trajectory_interface_scores['interface_dG_SASA_ratio'],\n",
        "                                trajectory_interface_scores['interface_fraction'], trajectory_interface_scores['interface_hydrophobicity'], trajectory_interface_scores['interface_nres'], trajectory_interface_scores['interface_interface_hbonds'],\n",
        "                                trajectory_interface_scores['interface_hbond_percentage'], trajectory_interface_scores['interface_delta_unsat_hbonds'], trajectory_interface_scores['interface_delta_unsat_hbonds_percentage'],\n",
        "                                trajectory_alpha_interface, trajectory_beta_interface, trajectory_loops_interface, trajectory_alpha, trajectory_beta, trajectory_loops, trajectory_interface_AA, trajectory_target_rmsd,\n",
        "                                trajectory_time_text, traj_seq_notes, settings_file, filters_file, advanced_file]\n",
        "            insert_data(trajectory_csv, trajectory_data)\n",
        "\n",
        "            if advanced_settings[\"enable_mpnn\"]:\n",
        "                # initialise MPNN counters\n",
        "                mpnn_n = 1\n",
        "                accepted_mpnn = 0\n",
        "                mpnn_dict = {}\n",
        "                design_start_time = time.time()\n",
        "\n",
        "                ### MPNN redesign of starting binder\n",
        "                mpnn_trajectories = mpnn_gen_sequence(trajectory_pdb, binder_chain, trajectory_interface_residues, advanced_settings)\n",
        "\n",
        "                # whether to hard reject sequences with excluded amino acids\n",
        "                if advanced_settings[\"force_reject_AA\"]:\n",
        "                    restricted_AAs = set(advanced_settings[\"omit_AAs\"].split(','))\n",
        "                    mpnn_sequences = [{'seq': mpnn_trajectories['seq'][n][-length:], 'score': mpnn_trajectories['score'][n], 'seqid': mpnn_trajectories['seqid'][n]}\n",
        "                        for n in range(advanced_settings[\"num_seqs\"])\n",
        "                        if not any(restricted_AA in mpnn_trajectories['seq'][n] for restricted_AA in restricted_AAs)]\n",
        "                else:\n",
        "                    mpnn_sequences = [{'seq': mpnn_trajectories['seq'][n][-length:], 'score': mpnn_trajectories['score'][n], 'seqid': mpnn_trajectories['seqid'][n]}\n",
        "                        for n in range(advanced_settings[\"num_seqs\"])]\n",
        "\n",
        "                # sort MPNN sequences by lowest MPNN score\n",
        "                mpnn_sequences.sort(key=lambda x: x['score'])\n",
        "\n",
        "                # add optimisation for increasing recycles if trajectory is beta sheeted\n",
        "                if advanced_settings[\"optimise_beta\"] and float(trajectory_beta) > 15:\n",
        "                    advanced_settings[\"num_recycles_validation\"] = advanced_settings[\"optimise_beta_recycles_valid\"]\n",
        "\n",
        "                ### Compile prediction models once for faster prediction of MPNN sequences\n",
        "                clear_mem()\n",
        "                # compile complex prediction model\n",
        "                complex_prediction_model = mk_afdesign_model(protocol=\"binder\", num_recycles=advanced_settings[\"num_recycles_validation\"], data_dir=advanced_settings[\"af_params_dir\"],\n",
        "                                                            use_multimer=multimer_validation)\n",
        "                complex_prediction_model.prep_inputs(pdb_filename=target_settings[\"starting_pdb\"], chain=target_settings[\"chains\"], binder_len=length, rm_target_seq=advanced_settings[\"rm_template_seq_predict\"],\n",
        "                                                    rm_target_sc=advanced_settings[\"rm_template_sc_predict\"])\n",
        "\n",
        "                # compile binder monomer prediction model\n",
        "                binder_prediction_model = mk_afdesign_model(protocol=\"hallucination\", use_templates=False, initial_guess=False,\n",
        "                                                            use_initial_atom_pos=False, num_recycles=advanced_settings[\"num_recycles_validation\"],\n",
        "                                                            data_dir=advanced_settings[\"af_params_dir\"], use_multimer=multimer_validation)\n",
        "                binder_prediction_model.prep_inputs(length=length)\n",
        "\n",
        "                # iterate over designed sequences\n",
        "                for mpnn_sequence in mpnn_sequences:\n",
        "                    mpnn_time = time.time()\n",
        "\n",
        "                    # compile sequences dictionary with scores and remove duplicate sequences\n",
        "                    if mpnn_sequence['seq'] not in [v['seq'] for v in mpnn_dict.values()]:\n",
        "                        # generate mpnn design name numbering\n",
        "                        mpnn_design_name = design_name + \"_mpnn\" + str(mpnn_n)\n",
        "                        mpnn_score = round(mpnn_sequence['score'],2)\n",
        "                        mpnn_seqid = round(mpnn_sequence['seqid'],2)\n",
        "\n",
        "                        # add design to dictionary\n",
        "                        mpnn_dict[mpnn_design_name] = {'seq': mpnn_sequence['seq'], 'score': mpnn_score, 'seqid': mpnn_seqid}\n",
        "\n",
        "                        # save fasta sequence\n",
        "                        if advanced_settings[\"save_mpnn_fasta\"] is True:\n",
        "                            save_fasta(mpnn_design_name, mpnn_sequence['seq'], design_paths)\n",
        "\n",
        "                        ### Predict mpnn redesigned binder complex using masked templates\n",
        "                        mpnn_complex_statistics, pass_af2_filters = masked_binder_predict(complex_prediction_model,\n",
        "                                                                                        mpnn_sequence['seq'], mpnn_design_name,\n",
        "                                                                                        target_settings[\"starting_pdb\"], target_settings[\"chains\"],\n",
        "                                                                                        length, trajectory_pdb, prediction_models, advanced_settings,\n",
        "                                                                                        filters, design_paths, failure_csv)\n",
        "\n",
        "                        # if AF2 filters are not passed then skip the scoring\n",
        "                        if not pass_af2_filters:\n",
        "                            print(f\"Base AF2 filters not passed for {mpnn_design_name}, skipping interface scoring\")\n",
        "                            continue\n",
        "\n",
        "                        # calculate statistics for each model individually\n",
        "                        for model_num in prediction_models:\n",
        "                            mpnn_design_pdb = os.path.join(design_paths[\"MPNN\"], f\"{mpnn_design_name}_model{model_num+1}.pdb\")\n",
        "                            mpnn_design_relaxed = os.path.join(design_paths[\"MPNN/Relaxed\"], f\"{mpnn_design_name}_model{model_num+1}.pdb\")\n",
        "\n",
        "                            if os.path.exists(mpnn_design_pdb):\n",
        "                                # Calculate clashes before and after relaxation\n",
        "                                num_clashes_mpnn = calculate_clash_score(mpnn_design_pdb)\n",
        "                                num_clashes_mpnn_relaxed = calculate_clash_score(mpnn_design_relaxed)\n",
        "\n",
        "                                # analyze interface scores for relaxed af2 trajectory\n",
        "                                mpnn_interface_scores, mpnn_interface_AA, mpnn_interface_residues = score_interface(mpnn_design_relaxed, binder_chain)\n",
        "\n",
        "                                # secondary structure content of starting trajectory binder\n",
        "                                mpnn_alpha, mpnn_beta, mpnn_loops, mpnn_alpha_interface, mpnn_beta_interface, mpnn_loops_interface, mpnn_i_plddt, mpnn_ss_plddt = calc_ss_percentage(mpnn_design_pdb, advanced_settings, binder_chain)\n",
        "\n",
        "                                # unaligned RMSD calculate to determine if binder is in the designed binding site\n",
        "                                rmsd_site = unaligned_rmsd(trajectory_pdb, mpnn_design_pdb, binder_chain, binder_chain)\n",
        "\n",
        "                                # calculate RMSD of target compared to input PDB\n",
        "                                target_rmsd = unaligned_rmsd(target_settings[\"starting_pdb\"], mpnn_design_pdb, target_settings[\"chains\"], 'A')\n",
        "\n",
        "                                # add the additional statistics to the mpnn_complex_statistics dictionary\n",
        "                                mpnn_complex_statistics[model_num+1].update({\n",
        "                                    'i_pLDDT': mpnn_i_plddt,\n",
        "                                    'ss_pLDDT': mpnn_ss_plddt,\n",
        "                                    'Unrelaxed_Clashes': num_clashes_mpnn,\n",
        "                                    'Relaxed_Clashes': num_clashes_mpnn_relaxed,\n",
        "                                    'Binder_Energy_Score': mpnn_interface_scores['binder_score'],\n",
        "                                    'Surface_Hydrophobicity': mpnn_interface_scores['surface_hydrophobicity'],\n",
        "                                    'ShapeComplementarity': mpnn_interface_scores['interface_sc'],\n",
        "                                    'PackStat': mpnn_interface_scores['interface_packstat'],\n",
        "                                    'dG': mpnn_interface_scores['interface_dG'],\n",
        "                                    'dSASA': mpnn_interface_scores['interface_dSASA'],\n",
        "                                    'dG/dSASA': mpnn_interface_scores['interface_dG_SASA_ratio'],\n",
        "                                    'Interface_SASA_%': mpnn_interface_scores['interface_fraction'],\n",
        "                                    'Interface_Hydrophobicity': mpnn_interface_scores['interface_hydrophobicity'],\n",
        "                                    'n_InterfaceResidues': mpnn_interface_scores['interface_nres'],\n",
        "                                    'n_InterfaceHbonds': mpnn_interface_scores['interface_interface_hbonds'],\n",
        "                                    'InterfaceHbondsPercentage': mpnn_interface_scores['interface_hbond_percentage'],\n",
        "                                    'n_InterfaceUnsatHbonds': mpnn_interface_scores['interface_delta_unsat_hbonds'],\n",
        "                                    'InterfaceUnsatHbondsPercentage': mpnn_interface_scores['interface_delta_unsat_hbonds_percentage'],\n",
        "                                    'InterfaceAAs': mpnn_interface_AA,\n",
        "                                    'Interface_Helix%': mpnn_alpha_interface,\n",
        "                                    'Interface_BetaSheet%': mpnn_beta_interface,\n",
        "                                    'Interface_Loop%': mpnn_loops_interface,\n",
        "                                    'Binder_Helix%': mpnn_alpha,\n",
        "                                    'Binder_BetaSheet%': mpnn_beta,\n",
        "                                    'Binder_Loop%': mpnn_loops,\n",
        "                                    'Hotspot_RMSD': rmsd_site,\n",
        "                                    'Target_RMSD': target_rmsd\n",
        "                                })\n",
        "\n",
        "                                # save space by removing unrelaxed predicted mpnn complex pdb?\n",
        "                                if advanced_settings[\"remove_unrelaxed_complex\"]:\n",
        "                                    os.remove(mpnn_design_pdb)\n",
        "\n",
        "                        # calculate complex averages\n",
        "                        mpnn_complex_averages = calculate_averages(mpnn_complex_statistics, handle_aa=True)\n",
        "\n",
        "                        ### Predict binder alone in single sequence mode\n",
        "                        binder_statistics = predict_binder_alone(binder_prediction_model, mpnn_sequence['seq'], mpnn_design_name, length,\n",
        "                                                                trajectory_pdb, binder_chain, prediction_models, advanced_settings, design_paths)\n",
        "\n",
        "                        # extract RMSDs of binder to the original trajectory\n",
        "                        for model_num in prediction_models:\n",
        "                            mpnn_binder_pdb = os.path.join(design_paths[\"MPNN/Binder\"], f\"{mpnn_design_name}_model{model_num+1}.pdb\")\n",
        "\n",
        "                            if os.path.exists(mpnn_binder_pdb):\n",
        "                                rmsd_binder = unaligned_rmsd(trajectory_pdb, mpnn_binder_pdb, binder_chain, \"A\")\n",
        "\n",
        "                            # append to statistics\n",
        "                            binder_statistics[model_num+1].update({\n",
        "                                    'Binder_RMSD': rmsd_binder\n",
        "                                })\n",
        "\n",
        "                            # save space by removing binder monomer models?\n",
        "                            if advanced_settings[\"remove_binder_monomer\"]:\n",
        "                                os.remove(mpnn_binder_pdb)\n",
        "\n",
        "                        # calculate binder averages\n",
        "                        binder_averages = calculate_averages(binder_statistics)\n",
        "\n",
        "                        # analyze sequence to make sure there are no cysteins and it contains residues that absorb UV for detection\n",
        "                        seq_notes = validate_design_sequence(mpnn_sequence['seq'], mpnn_complex_averages.get('Relaxed_Clashes', None), advanced_settings)\n",
        "\n",
        "                        # measure time to generate design\n",
        "                        mpnn_end_time = time.time() - mpnn_time\n",
        "                        elapsed_mpnn_text = f\"{'%d hours, %d minutes, %d seconds' % (int(mpnn_end_time // 3600), int((mpnn_end_time % 3600) // 60), int(mpnn_end_time % 60))}\"\n",
        "\n",
        "\n",
        "                        # Insert statistics about MPNN design into CSV, will return None if corresponding model does note exist\n",
        "                        model_numbers = range(1, 6)\n",
        "                        statistics_labels = ['pLDDT', 'pTM', 'i_pTM', 'pAE', 'i_pAE', 'i_pLDDT', 'ss_pLDDT', 'Unrelaxed_Clashes', 'Relaxed_Clashes', 'Binder_Energy_Score', 'Surface_Hydrophobicity',\n",
        "                                            'ShapeComplementarity', 'PackStat', 'dG', 'dSASA', 'dG/dSASA', 'Interface_SASA_%', 'Interface_Hydrophobicity', 'n_InterfaceResidues', 'n_InterfaceHbonds', 'InterfaceHbondsPercentage',\n",
        "                                            'n_InterfaceUnsatHbonds', 'InterfaceUnsatHbondsPercentage', 'Interface_Helix%', 'Interface_BetaSheet%', 'Interface_Loop%', 'Binder_Helix%',\n",
        "                                            'Binder_BetaSheet%', 'Binder_Loop%', 'InterfaceAAs', 'Hotspot_RMSD', 'Target_RMSD']\n",
        "\n",
        "                        # Initialize mpnn_data with the non-statistical data\n",
        "                        mpnn_data = [mpnn_design_name, advanced_settings[\"design_algorithm\"], length, seed, helicity_value, target_settings[\"target_hotspot_residues\"], mpnn_sequence['seq'], mpnn_interface_residues, mpnn_score, mpnn_seqid]\n",
        "\n",
        "                        # Add the statistical data for mpnn_complex\n",
        "                        for label in statistics_labels:\n",
        "                            mpnn_data.append(mpnn_complex_averages.get(label, None))\n",
        "                            for model in model_numbers:\n",
        "                                mpnn_data.append(mpnn_complex_statistics.get(model, {}).get(label, None))\n",
        "\n",
        "                        # Add the statistical data for binder\n",
        "                        for label in ['pLDDT', 'pTM', 'pAE', 'Binder_RMSD']:  # These are the labels for binder alone\n",
        "                            mpnn_data.append(binder_averages.get(label, None))\n",
        "                            for model in model_numbers:\n",
        "                                mpnn_data.append(binder_statistics.get(model, {}).get(label, None))\n",
        "\n",
        "                        # Add the remaining non-statistical data\n",
        "                        mpnn_data.extend([elapsed_mpnn_text, seq_notes, settings_file, filters_file, advanced_file])\n",
        "\n",
        "                        # insert data into csv\n",
        "                        insert_data(mpnn_csv, mpnn_data)\n",
        "\n",
        "                        # find best model number by pLDDT\n",
        "                        plddt_values = {i: mpnn_data[i] for i in range(11, 15) if mpnn_data[i] is not None}\n",
        "\n",
        "                        # Find the key with the highest value\n",
        "                        highest_plddt_key = int(max(plddt_values, key=plddt_values.get))\n",
        "\n",
        "                        # Output the number part of the key\n",
        "                        best_model_number = highest_plddt_key - 10\n",
        "                        best_model_pdb = os.path.join(design_paths[\"MPNN/Relaxed\"], f\"{mpnn_design_name}_model{best_model_number}.pdb\")\n",
        "\n",
        "                        # run design data against filter thresholds\n",
        "                        filter_conditions = check_filters(mpnn_data, design_labels, filters)\n",
        "                        if filter_conditions == True:\n",
        "                            print(mpnn_design_name+\" passed all filters\")\n",
        "                            accepted_mpnn += 1\n",
        "                            accepted_designs += 1\n",
        "\n",
        "                            # copy designs to accepted folder\n",
        "                            shutil.copy(best_model_pdb, design_paths[\"Accepted\"])\n",
        "\n",
        "                            # insert data into final csv\n",
        "                            final_data = [''] + mpnn_data\n",
        "                            insert_data(final_csv, final_data)\n",
        "\n",
        "                            # copy animation from accepted trajectory\n",
        "                            accepted_animation = os.path.join(design_paths[\"Accepted/Animation\"], f\"{design_name}.html\")\n",
        "                            if not os.path.exists(accepted_animation):\n",
        "                                shutil.copy(os.path.join(design_paths[\"Trajectory/Animation\"], f\"{design_name}.html\"), accepted_animation)\n",
        "\n",
        "                            # copy plots of accepted trajectory\n",
        "                            plot_files = os.listdir(design_paths[\"Trajectory/Plots\"])\n",
        "                            plots_to_copy = [f for f in plot_files if f.startswith(design_name) and f.endswith('.png')]\n",
        "                            for accepted_plot in plots_to_copy:\n",
        "                                source_plot = os.path.join(design_paths[\"Trajectory/Plots\"], accepted_plot)\n",
        "                                target_plot = os.path.join(design_paths[\"Accepted/Plots\"], accepted_plot)\n",
        "                                if not os.path.exists(target_plot):\n",
        "                                    shutil.copy(source_plot, target_plot)\n",
        "\n",
        "                        else:\n",
        "                            print(f\"Unmet filter conditions for {mpnn_design_name}\")\n",
        "                            failure_df = pd.read_csv(failure_csv)\n",
        "                            special_prefixes = ('Average_', '1_', '2_', '3_', '4_', '5_')\n",
        "                            incremented_columns = set()\n",
        "\n",
        "                            for column in filter_conditions:\n",
        "                                base_column = column\n",
        "                                for prefix in special_prefixes:\n",
        "                                    if column.startswith(prefix):\n",
        "                                        base_column = column.split('_', 1)[1]\n",
        "\n",
        "                                if base_column not in incremented_columns:\n",
        "                                    failure_df[base_column] = failure_df[base_column] + 1\n",
        "                                    incremented_columns.add(base_column)\n",
        "\n",
        "                            failure_df.to_csv(failure_csv, index=False)\n",
        "                            shutil.copy(best_model_pdb, design_paths[\"Rejected\"])\n",
        "\n",
        "                        # increase MPNN design number\n",
        "                        mpnn_n += 1\n",
        "\n",
        "                        # if enough mpnn sequences of the same trajectory pass filters then stop\n",
        "                        if accepted_mpnn >= advanced_settings[\"max_mpnn_sequences\"]:\n",
        "                            break\n",
        "                    else:\n",
        "                        print(\"Skipping duplicate sequence\")\n",
        "\n",
        "                if accepted_mpnn >= 1:\n",
        "                    print(\"Found \"+str(accepted_mpnn)+\" MPNN designs passing filters\")\n",
        "                else:\n",
        "                    print(\"No accepted MPNN designs found for this trajectory.\")\n",
        "                    rejected_designs += 1\n",
        "\n",
        "                # save space by removing unrelaxed design trajectory PDB\n",
        "                if advanced_settings[\"remove_unrelaxed_trajectory\"]:\n",
        "                    os.remove(trajectory_pdb)\n",
        "\n",
        "                # measure time it took to generate designs for one trajectory\n",
        "                design_time = time.time() - design_start_time\n",
        "                design_time_text = f\"{'%d hours, %d minutes, %d seconds' % (int(design_time // 3600), int((design_time % 3600) // 60), int(design_time % 60))}\"\n",
        "                print(\"Design and validation of trajectory \"+design_name+\" took: \"+design_time_text)\n",
        "\n",
        "            # analyse the rejection rate of trajectories to see if we need to readjust the design weights\n",
        "            if trajectory_n >= advanced_settings[\"start_monitoring\"] and advanced_settings[\"enable_rejection_check\"]:\n",
        "                acceptance = accepted_designs / trajectory_n\n",
        "                if not acceptance >= advanced_settings[\"acceptance_rate\"]:\n",
        "                    print(\"The ratio of successful designs is lower than defined acceptance rate! Consider changing your design settings!\")\n",
        "                    print(\"Script execution stopping...\")\n",
        "                    break\n",
        "\n",
        "        # increase trajectory number\n",
        "        trajectory_n += 1\n",
        "\n",
        "### Script finished\n",
        "elapsed_time = time.time() - script_start_time\n",
        "elapsed_text = f\"{'%d hours, %d minutes, %d seconds' % (int(elapsed_time // 3600), int((elapsed_time % 3600) // 60), int(elapsed_time % 60))}\"\n",
        "print(\"Finished all designs. Script execution for \"+str(trajectory_n)+\" trajectories took: \"+elapsed_text)"
      ],
      "metadata": {
        "id": "ZH2hVVrpzn-o",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "cellView": "form",
        "outputId": "d663a723-f466-4ace-d44b-a137a39a02f9"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Starting trajectory: 6ARU_l48_s241256\n",
            "Stage 1: Test Logits\n",
            "1 models [3] recycles 1 hard 0 soft 0.02 temp 1 loss 9.35 helix 1.39 pae 0.70 i_pae 0.73 con 4.25 i_con 4.13 plddt 0.29 ptm 0.78 i_ptm 0.21 rg 3.09\n",
            "2 models [0] recycles 1 hard 0 soft 0.04 temp 1 loss 8.41 helix 0.87 pae 0.66 i_pae 0.71 con 4.07 i_con 4.15 plddt 0.34 ptm 0.77 i_ptm 0.20 rg 0.05\n",
            "3 models [1] recycles 1 hard 0 soft 0.05 temp 1 loss 8.52 helix 0.85 pae 0.61 i_pae 0.65 con 4.08 i_con 3.97 plddt 0.41 ptm 0.79 i_ptm 0.25 rg 1.04\n",
            "4 models [4] recycles 1 hard 0 soft 0.07 temp 1 loss 8.30 helix 0.80 pae 0.64 i_pae 0.69 con 3.87 i_con 4.05 plddt 0.40 ptm 0.78 i_ptm 0.23 rg 0.67\n",
            "5 models [1] recycles 1 hard 0 soft 0.09 temp 1 loss 7.61 helix 0.65 pae 0.50 i_pae 0.54 con 3.41 i_con 3.65 plddt 0.53 ptm 0.81 i_ptm 0.37 rg 1.36\n",
            "6 models [4] recycles 1 hard 0 soft 0.11 temp 1 loss 7.32 helix 0.62 pae 0.49 i_pae 0.55 con 3.23 i_con 3.55 plddt 0.55 ptm 0.80 i_ptm 0.34 rg 1.31\n",
            "7 models [4] recycles 1 hard 0 soft 0.13 temp 1 loss 6.55 helix 0.64 pae 0.37 i_pae 0.42 con 2.72 i_con 3.19 plddt 0.71 ptm 0.83 i_ptm 0.49 rg 1.97\n",
            "8 models [4] recycles 1 hard 0 soft 0.14 temp 1 loss 5.30 helix 0.72 pae 0.20 i_pae 0.22 con 2.25 i_con 2.49 plddt 0.84 ptm 0.88 i_ptm 0.77 rg 2.15\n",
            "9 models [0] recycles 1 hard 0 soft 0.16 temp 1 loss 5.26 helix 0.76 pae 0.23 i_pae 0.25 con 2.08 i_con 2.62 plddt 0.82 ptm 0.87 i_ptm 0.72 rg 2.13\n",
            "10 models [4] recycles 1 hard 0 soft 0.18 temp 1 loss 4.59 helix 0.77 pae 0.15 i_pae 0.16 con 1.97 i_con 2.09 plddt 0.90 ptm 0.90 i_ptm 0.86 rg 2.21\n",
            "11 models [0] recycles 1 hard 0 soft 0.20 temp 1 loss 4.68 helix 0.81 pae 0.17 i_pae 0.18 con 1.90 i_con 2.26 plddt 0.87 ptm 0.89 i_ptm 0.82 rg 2.19\n",
            "12 models [4] recycles 1 hard 0 soft 0.22 temp 1 loss 4.57 helix 0.87 pae 0.15 i_pae 0.17 con 1.96 i_con 2.10 plddt 0.89 ptm 0.91 i_ptm 0.85 rg 2.23\n",
            "13 models [4] recycles 1 hard 0 soft 0.23 temp 1 loss 4.44 helix 0.86 pae 0.15 i_pae 0.17 con 1.88 i_con 2.07 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 2.19\n",
            "14 models [2] recycles 1 hard 0 soft 0.25 temp 1 loss 4.56 helix 0.97 pae 0.16 i_pae 0.18 con 1.89 i_con 2.16 plddt 0.90 ptm 0.90 i_ptm 0.84 rg 2.31\n",
            "15 models [4] recycles 1 hard 0 soft 0.27 temp 1 loss 4.10 helix 0.86 pae 0.13 i_pae 0.14 con 1.81 i_con 1.81 plddt 0.93 ptm 0.91 i_ptm 0.89 rg 2.18\n",
            "16 models [4] recycles 1 hard 0 soft 0.29 temp 1 loss 4.19 helix 0.93 pae 0.13 i_pae 0.14 con 1.82 i_con 1.89 plddt 0.92 ptm 0.91 i_ptm 0.89 rg 2.26\n",
            "17 models [4] recycles 1 hard 0 soft 0.31 temp 1 loss 3.89 helix 0.98 pae 0.12 i_pae 0.13 con 1.74 i_con 1.70 plddt 0.94 ptm 0.92 i_ptm 0.90 rg 2.24\n",
            "18 models [1] recycles 1 hard 0 soft 0.32 temp 1 loss 8.95 helix 0.74 pae 0.57 i_pae 0.60 con 4.16 i_con 3.89 plddt 0.54 ptm 0.80 i_ptm 0.33 rg 2.54\n",
            "19 models [2] recycles 1 hard 0 soft 0.34 temp 1 loss 4.11 helix 1.05 pae 0.13 i_pae 0.14 con 1.92 i_con 1.79 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 2.12\n",
            "20 models [4] recycles 1 hard 0 soft 0.36 temp 1 loss 3.71 helix 1.02 pae 0.11 i_pae 0.13 con 1.68 i_con 1.65 plddt 0.94 ptm 0.92 i_ptm 0.90 rg 2.08\n",
            "21 models [0] recycles 1 hard 0 soft 0.38 temp 1 loss 4.14 helix 0.91 pae 0.13 i_pae 0.15 con 1.81 i_con 1.86 plddt 0.91 ptm 0.91 i_ptm 0.88 rg 2.21\n",
            "22 models [2] recycles 1 hard 0 soft 0.40 temp 1 loss 4.16 helix 0.91 pae 0.14 i_pae 0.16 con 1.79 i_con 1.93 plddt 0.91 ptm 0.90 i_ptm 0.87 rg 2.06\n",
            "23 models [1] recycles 1 hard 0 soft 0.41 temp 1 loss 4.43 helix 1.02 pae 0.15 i_pae 0.16 con 2.02 i_con 1.99 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 2.13\n",
            "24 models [1] recycles 1 hard 0 soft 0.43 temp 1 loss 4.22 helix 0.86 pae 0.14 i_pae 0.15 con 1.83 i_con 1.92 plddt 0.90 ptm 0.91 i_ptm 0.88 rg 2.15\n",
            "25 models [0] recycles 1 hard 0 soft 0.45 temp 1 loss 4.06 helix 1.02 pae 0.13 i_pae 0.15 con 1.77 i_con 1.89 plddt 0.91 ptm 0.91 i_ptm 0.88 rg 2.09\n",
            "26 models [2] recycles 1 hard 0 soft 0.47 temp 1 loss 4.07 helix 0.93 pae 0.14 i_pae 0.15 con 1.79 i_con 1.87 plddt 0.92 ptm 0.90 i_ptm 0.87 rg 2.04\n",
            "27 models [4] recycles 1 hard 0 soft 0.49 temp 1 loss 3.94 helix 0.96 pae 0.13 i_pae 0.14 con 1.75 i_con 1.77 plddt 0.93 ptm 0.91 i_ptm 0.89 rg 2.10\n",
            "28 models [2] recycles 1 hard 0 soft 0.50 temp 1 loss 3.94 helix 0.97 pae 0.13 i_pae 0.14 con 1.77 i_con 1.76 plddt 0.93 ptm 0.91 i_ptm 0.89 rg 2.09\n",
            "29 models [2] recycles 1 hard 0 soft 0.52 temp 1 loss 4.12 helix 0.96 pae 0.14 i_pae 0.16 con 1.77 i_con 1.92 plddt 0.92 ptm 0.90 i_ptm 0.87 rg 2.12\n",
            "30 models [3] recycles 1 hard 0 soft 0.54 temp 1 loss 3.93 helix 0.78 pae 0.13 i_pae 0.14 con 1.71 i_con 1.75 plddt 0.92 ptm 0.92 i_ptm 0.90 rg 2.09\n",
            "31 models [3] recycles 1 hard 0 soft 0.56 temp 1 loss 3.81 helix 0.98 pae 0.12 i_pae 0.13 con 1.65 i_con 1.75 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 2.12\n",
            "32 models [3] recycles 1 hard 0 soft 0.58 temp 1 loss 3.77 helix 0.96 pae 0.12 i_pae 0.13 con 1.66 i_con 1.69 plddt 0.94 ptm 0.92 i_ptm 0.90 rg 2.11\n",
            "33 models [2] recycles 1 hard 0 soft 0.59 temp 1 loss 3.95 helix 1.00 pae 0.13 i_pae 0.14 con 1.73 i_con 1.80 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 2.15\n",
            "34 models [2] recycles 1 hard 0 soft 0.61 temp 1 loss 3.72 helix 1.04 pae 0.12 i_pae 0.13 con 1.69 i_con 1.64 plddt 0.95 ptm 0.92 i_ptm 0.90 rg 2.11\n",
            "35 models [3] recycles 1 hard 0 soft 0.63 temp 1 loss 3.64 helix 0.98 pae 0.11 i_pae 0.12 con 1.64 i_con 1.59 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.14\n",
            "36 models [4] recycles 1 hard 0 soft 0.65 temp 1 loss 3.73 helix 1.02 pae 0.11 i_pae 0.12 con 1.64 i_con 1.69 plddt 0.95 ptm 0.92 i_ptm 0.90 rg 2.14\n",
            "37 models [1] recycles 1 hard 0 soft 0.67 temp 1 loss 4.14 helix 0.93 pae 0.13 i_pae 0.15 con 1.72 i_con 1.97 plddt 0.91 ptm 0.91 i_ptm 0.87 rg 2.13\n",
            "38 models [2] recycles 1 hard 0 soft 0.68 temp 1 loss 3.55 helix 1.08 pae 0.11 i_pae 0.12 con 1.58 i_con 1.60 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.11\n",
            "39 models [4] recycles 1 hard 0 soft 0.70 temp 1 loss 3.57 helix 1.00 pae 0.11 i_pae 0.12 con 1.56 i_con 1.61 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.13\n",
            "40 models [0] recycles 1 hard 0 soft 0.72 temp 1 loss 3.66 helix 0.90 pae 0.12 i_pae 0.13 con 1.56 i_con 1.67 plddt 0.94 ptm 0.92 i_ptm 0.90 rg 2.12\n",
            "41 models [4] recycles 1 hard 0 soft 0.74 temp 1 loss 3.67 helix 0.95 pae 0.12 i_pae 0.13 con 1.56 i_con 1.67 plddt 0.94 ptm 0.92 i_ptm 0.90 rg 2.15\n",
            "42 models [3] recycles 1 hard 0 soft 0.76 temp 1 loss 3.49 helix 1.05 pae 0.11 i_pae 0.12 con 1.57 i_con 1.54 plddt 0.95 ptm 0.93 i_ptm 0.91 rg 2.13\n",
            "43 models [3] recycles 1 hard 0 soft 0.77 temp 1 loss 3.53 helix 1.03 pae 0.11 i_pae 0.12 con 1.55 i_con 1.57 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.19\n",
            "44 models [2] recycles 1 hard 0 soft 0.79 temp 1 loss 3.59 helix 1.07 pae 0.11 i_pae 0.13 con 1.56 i_con 1.63 plddt 0.95 ptm 0.92 i_ptm 0.90 rg 2.14\n",
            "45 models [4] recycles 1 hard 0 soft 0.81 temp 1 loss 3.84 helix 1.01 pae 0.12 i_pae 0.13 con 1.62 i_con 1.78 plddt 0.94 ptm 0.92 i_ptm 0.89 rg 2.22\n",
            "46 models [0] recycles 1 hard 0 soft 0.83 temp 1 loss 3.87 helix 0.96 pae 0.13 i_pae 0.14 con 1.61 i_con 1.84 plddt 0.92 ptm 0.91 i_ptm 0.88 rg 2.12\n",
            "47 models [4] recycles 1 hard 0 soft 0.85 temp 1 loss 3.43 helix 1.07 pae 0.11 i_pae 0.12 con 1.51 i_con 1.52 plddt 0.96 ptm 0.92 i_ptm 0.91 rg 2.15\n",
            "48 models [2] recycles 1 hard 0 soft 0.86 temp 1 loss 3.63 helix 1.05 pae 0.11 i_pae 0.12 con 1.60 i_con 1.64 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.10\n",
            "49 models [1] recycles 1 hard 0 soft 0.88 temp 1 loss 8.53 helix 0.83 pae 0.64 i_pae 0.68 con 3.99 i_con 4.17 plddt 0.39 ptm 0.78 i_ptm 0.23 rg 0.64\n",
            "50 models [2] recycles 1 hard 0 soft 0.90 temp 1 loss 4.76 helix 0.90 pae 0.17 i_pae 0.19 con 2.03 i_con 2.27 plddt 0.87 ptm 0.90 i_ptm 0.83 rg 2.09\n",
            "Initial trajectory pLDDT good, continuing: 0.96\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [3] recycles 1 hard 0 soft 0.04 temp 1 loss 8.41 helix 1.85 pae 0.74 i_pae 0.76 con 4.41 i_con 4.29 plddt 0.24 ptm 0.77 i_ptm 0.18 rg -0.75\n",
            "52 models [3] recycles 1 hard 0 soft 0.08 temp 1 loss 8.50 helix 1.21 pae 0.70 i_pae 0.73 con 4.32 i_con 4.11 plddt 0.31 ptm 0.77 i_ptm 0.19 rg -0.08\n",
            "53 models [4] recycles 1 hard 0 soft 0.12 temp 1 loss 8.22 helix 1.25 pae 0.69 i_pae 0.73 con 4.27 i_con 4.12 plddt 0.30 ptm 0.78 i_ptm 0.19 rg -0.86\n",
            "54 models [3] recycles 1 hard 0 soft 0.16 temp 1 loss 3.55 helix 1.04 pae 0.12 i_pae 0.13 con 1.57 i_con 1.57 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.19\n",
            "55 models [4] recycles 1 hard 0 soft 0.20 temp 1 loss 8.05 helix 1.61 pae 0.69 i_pae 0.72 con 4.34 i_con 4.00 plddt 0.27 ptm 0.77 i_ptm 0.20 rg -0.88\n",
            "56 models [4] recycles 1 hard 0 soft 0.24 temp 1 loss 7.76 helix 1.07 pae 0.64 i_pae 0.67 con 4.05 i_con 3.86 plddt 0.34 ptm 0.77 i_ptm 0.23 rg -0.84\n",
            "57 models [3] recycles 1 hard 0 soft 0.28 temp 1 loss 3.48 helix 1.03 pae 0.11 i_pae 0.12 con 1.55 i_con 1.55 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.08\n",
            "58 models [0] recycles 1 hard 0 soft 0.32 temp 1 loss 3.36 helix 1.12 pae 0.11 i_pae 0.12 con 1.51 i_con 1.50 plddt 0.96 ptm 0.92 i_ptm 0.91 rg 2.08\n",
            "59 models [1] recycles 1 hard 0 soft 0.36 temp 1 loss 3.22 helix 1.10 pae 0.10 i_pae 0.11 con 1.43 i_con 1.44 plddt 0.96 ptm 0.93 i_ptm 0.92 rg 2.07\n",
            "60 models [0] recycles 1 hard 0 soft 0.40 temp 1 loss 3.34 helix 1.10 pae 0.11 i_pae 0.12 con 1.49 i_con 1.51 plddt 0.96 ptm 0.92 i_ptm 0.91 rg 2.07\n",
            "61 models [3] recycles 1 hard 0 soft 0.44 temp 1 loss 3.14 helix 1.17 pae 0.10 i_pae 0.11 con 1.41 i_con 1.39 plddt 0.96 ptm 0.92 i_ptm 0.92 rg 2.10\n",
            "62 models [0] recycles 1 hard 0 soft 0.48 temp 1 loss 3.30 helix 1.09 pae 0.11 i_pae 0.12 con 1.46 i_con 1.47 plddt 0.95 ptm 0.93 i_ptm 0.92 rg 2.10\n",
            "63 models [1] recycles 1 hard 0 soft 0.52 temp 1 loss 3.28 helix 1.11 pae 0.10 i_pae 0.11 con 1.46 i_con 1.47 plddt 0.96 ptm 0.92 i_ptm 0.91 rg 2.09\n",
            "64 models [3] recycles 1 hard 0 soft 0.56 temp 1 loss 3.17 helix 1.11 pae 0.10 i_pae 0.11 con 1.42 i_con 1.40 plddt 0.97 ptm 0.93 i_ptm 0.92 rg 2.09\n",
            "65 models [3] recycles 1 hard 0 soft 0.60 temp 1 loss 3.16 helix 1.18 pae 0.10 i_pae 0.11 con 1.42 i_con 1.40 plddt 0.96 ptm 0.93 i_ptm 0.92 rg 2.12\n",
            "66 models [3] recycles 1 hard 0 soft 0.64 temp 1 loss 3.13 helix 1.16 pae 0.10 i_pae 0.11 con 1.41 i_con 1.39 plddt 0.96 ptm 0.92 i_ptm 0.92 rg 2.07\n",
            "67 models [3] recycles 1 hard 0 soft 0.68 temp 1 loss 3.28 helix 1.17 pae 0.10 i_pae 0.11 con 1.48 i_con 1.45 plddt 0.96 ptm 0.93 i_ptm 0.92 rg 2.12\n",
            "68 models [2] recycles 1 hard 0 soft 0.72 temp 1 loss 3.32 helix 1.09 pae 0.11 i_pae 0.12 con 1.48 i_con 1.47 plddt 0.96 ptm 0.92 i_ptm 0.92 rg 2.10\n",
            "69 models [0] recycles 1 hard 0 soft 0.76 temp 1 loss 3.37 helix 1.17 pae 0.11 i_pae 0.12 con 1.53 i_con 1.48 plddt 0.95 ptm 0.93 i_ptm 0.91 rg 2.14\n",
            "70 models [4] recycles 1 hard 0 soft 0.80 temp 1 loss 3.50 helix 1.11 pae 0.11 i_pae 0.12 con 1.56 i_con 1.56 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.17\n",
            "71 models [1] recycles 1 hard 0 soft 0.84 temp 1 loss 3.34 helix 1.06 pae 0.11 i_pae 0.12 con 1.47 i_con 1.48 plddt 0.96 ptm 0.93 i_ptm 0.91 rg 2.12\n",
            "72 models [2] recycles 1 hard 0 soft 0.88 temp 1 loss 3.59 helix 1.19 pae 0.12 i_pae 0.13 con 1.63 i_con 1.60 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.17\n",
            "73 models [4] recycles 1 hard 0 soft 0.92 temp 1 loss 3.67 helix 1.22 pae 0.12 i_pae 0.13 con 1.65 i_con 1.65 plddt 0.94 ptm 0.92 i_ptm 0.90 rg 2.20\n",
            "74 models [1] recycles 1 hard 0 soft 0.96 temp 1 loss 4.56 helix 0.94 pae 0.16 i_pae 0.18 con 1.88 i_con 2.24 plddt 0.87 ptm 0.91 i_ptm 0.83 rg 2.06\n",
            "75 models [2] recycles 1 hard 0 soft 1 temp 1 loss 3.91 helix 0.93 pae 0.13 i_pae 0.14 con 1.71 i_con 1.73 plddt 0.93 ptm 0.92 i_ptm 0.90 rg 2.21\n",
            "Optimised logit trajectory pLDDT: 0.96\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [1] recycles 1 hard 0 soft 1 temp 0.96 loss 3.90 helix 0.99 pae 0.13 i_pae 0.14 con 1.71 i_con 1.78 plddt 0.92 ptm 0.92 i_ptm 0.89 rg 2.12\n",
            "77 models [1] recycles 1 hard 0 soft 1 temp 0.91 loss 3.75 helix 0.98 pae 0.12 i_pae 0.13 con 1.62 i_con 1.70 plddt 0.93 ptm 0.92 i_ptm 0.90 rg 2.17\n",
            "78 models [0] recycles 1 hard 0 soft 1 temp 0.87 loss 3.43 helix 1.04 pae 0.11 i_pae 0.12 con 1.51 i_con 1.54 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.10\n",
            "79 models [4] recycles 1 hard 0 soft 1 temp 0.83 loss 3.37 helix 1.06 pae 0.11 i_pae 0.12 con 1.48 i_con 1.52 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.07\n",
            "80 models [4] recycles 1 hard 0 soft 1 temp 0.79 loss 3.46 helix 1.06 pae 0.11 i_pae 0.12 con 1.53 i_con 1.55 plddt 0.95 ptm 0.93 i_ptm 0.91 rg 2.11\n",
            "81 models [3] recycles 1 hard 0 soft 1 temp 0.75 loss 3.26 helix 1.11 pae 0.10 i_pae 0.12 con 1.47 i_con 1.44 plddt 0.96 ptm 0.93 i_ptm 0.92 rg 2.10\n",
            "82 models [3] recycles 1 hard 0 soft 1 temp 0.72 loss 3.28 helix 1.11 pae 0.11 i_pae 0.12 con 1.47 i_con 1.46 plddt 0.96 ptm 0.93 i_ptm 0.92 rg 2.08\n",
            "83 models [3] recycles 1 hard 0 soft 1 temp 0.68 loss 3.22 helix 1.10 pae 0.11 i_pae 0.12 con 1.44 i_con 1.43 plddt 0.96 ptm 0.93 i_ptm 0.92 rg 2.03\n",
            "84 models [2] recycles 1 hard 0 soft 1 temp 0.64 loss 3.55 helix 1.05 pae 0.12 i_pae 0.13 con 1.54 i_con 1.60 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.15\n",
            "85 models [0] recycles 1 hard 0 soft 1 temp 0.61 loss 3.41 helix 1.07 pae 0.11 i_pae 0.12 con 1.52 i_con 1.52 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.08\n",
            "86 models [1] recycles 1 hard 0 soft 1 temp 0.58 loss 3.29 helix 1.06 pae 0.10 i_pae 0.11 con 1.46 i_con 1.45 plddt 0.96 ptm 0.93 i_ptm 0.92 rg 2.12\n",
            "87 models [0] recycles 1 hard 0 soft 1 temp 0.54 loss 3.48 helix 1.11 pae 0.11 i_pae 0.13 con 1.53 i_con 1.59 plddt 0.94 ptm 0.92 i_ptm 0.90 rg 2.07\n",
            "88 models [3] recycles 1 hard 0 soft 1 temp 0.51 loss 3.31 helix 1.11 pae 0.11 i_pae 0.12 con 1.47 i_con 1.48 plddt 0.96 ptm 0.92 i_ptm 0.91 rg 2.09\n",
            "89 models [1] recycles 1 hard 0 soft 1 temp 0.48 loss 3.36 helix 1.10 pae 0.11 i_pae 0.12 con 1.47 i_con 1.54 plddt 0.95 ptm 0.93 i_ptm 0.91 rg 2.09\n",
            "90 models [2] recycles 1 hard 0 soft 1 temp 0.45 loss 3.37 helix 1.14 pae 0.11 i_pae 0.12 con 1.52 i_con 1.51 plddt 0.96 ptm 0.92 i_ptm 0.91 rg 2.09\n",
            "91 models [4] recycles 1 hard 0 soft 1 temp 0.42 loss 3.79 helix 1.03 pae 0.12 i_pae 0.14 con 1.61 i_con 1.79 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 2.10\n",
            "92 models [0] recycles 1 hard 0 soft 1 temp 0.39 loss 3.30 helix 1.14 pae 0.11 i_pae 0.12 con 1.46 i_con 1.50 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.06\n",
            "93 models [0] recycles 1 hard 0 soft 1 temp 0.37 loss 3.64 helix 1.02 pae 0.12 i_pae 0.13 con 1.53 i_con 1.68 plddt 0.93 ptm 0.92 i_ptm 0.90 rg 2.19\n",
            "94 models [0] recycles 1 hard 0 soft 1 temp 0.34 loss 3.47 helix 1.14 pae 0.11 i_pae 0.12 con 1.54 i_con 1.58 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.07\n",
            "95 models [0] recycles 1 hard 0 soft 1 temp 0.32 loss 3.50 helix 1.03 pae 0.11 i_pae 0.12 con 1.56 i_con 1.55 plddt 0.94 ptm 0.93 i_ptm 0.91 rg 2.09\n",
            "96 models [3] recycles 1 hard 0 soft 1 temp 0.29 loss 3.37 helix 1.09 pae 0.11 i_pae 0.12 con 1.50 i_con 1.52 plddt 0.96 ptm 0.93 i_ptm 0.92 rg 2.06\n",
            "97 models [2] recycles 1 hard 0 soft 1 temp 0.27 loss 3.64 helix 1.05 pae 0.12 i_pae 0.13 con 1.61 i_con 1.62 plddt 0.94 ptm 0.92 i_ptm 0.91 rg 2.18\n",
            "98 models [3] recycles 1 hard 0 soft 1 temp 0.25 loss 3.26 helix 1.14 pae 0.10 i_pae 0.11 con 1.44 i_con 1.46 plddt 0.96 ptm 0.93 i_ptm 0.92 rg 2.13\n",
            "99 models [2] recycles 1 hard 0 soft 1 temp 0.23 loss 3.53 helix 1.18 pae 0.11 i_pae 0.12 con 1.59 i_con 1.59 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.14\n",
            "100 models [0] recycles 1 hard 0 soft 1 temp 0.21 loss 3.40 helix 1.16 pae 0.11 i_pae 0.12 con 1.51 i_con 1.55 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.10\n",
            "101 models [2] recycles 1 hard 0 soft 1 temp 0.19 loss 3.64 helix 1.07 pae 0.12 i_pae 0.13 con 1.60 i_con 1.66 plddt 0.95 ptm 0.92 i_ptm 0.90 rg 2.12\n",
            "102 models [0] recycles 1 hard 0 soft 1 temp 0.17 loss 3.48 helix 1.13 pae 0.11 i_pae 0.12 con 1.56 i_con 1.56 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.11\n",
            "103 models [2] recycles 1 hard 0 soft 1 temp 0.15 loss 3.69 helix 1.14 pae 0.12 i_pae 0.13 con 1.65 i_con 1.68 plddt 0.94 ptm 0.92 i_ptm 0.90 rg 2.14\n",
            "104 models [0] recycles 1 hard 0 soft 1 temp 0.14 loss 3.62 helix 1.17 pae 0.12 i_pae 0.13 con 1.58 i_con 1.69 plddt 0.94 ptm 0.92 i_ptm 0.90 rg 2.09\n",
            "105 models [2] recycles 1 hard 0 soft 1 temp 0.12 loss 3.66 helix 1.25 pae 0.12 i_pae 0.13 con 1.66 i_con 1.66 plddt 0.94 ptm 0.92 i_ptm 0.91 rg 2.15\n",
            "106 models [2] recycles 1 hard 0 soft 1 temp 0.11 loss 3.90 helix 1.13 pae 0.13 i_pae 0.14 con 1.68 i_con 1.84 plddt 0.93 ptm 0.91 i_ptm 0.89 rg 2.12\n",
            "107 models [2] recycles 1 hard 0 soft 1 temp 0.09 loss 5.43 helix 0.91 pae 0.32 i_pae 0.37 con 1.88 i_con 3.06 plddt 0.79 ptm 0.85 i_ptm 0.55 rg 1.87\n",
            "108 models [4] recycles 1 hard 0 soft 1 temp 0.08 loss 3.46 helix 1.20 pae 0.11 i_pae 0.12 con 1.56 i_con 1.55 plddt 0.95 ptm 0.93 i_ptm 0.91 rg 2.15\n",
            "109 models [1] recycles 1 hard 0 soft 1 temp 0.07 loss 3.54 helix 1.18 pae 0.11 i_pae 0.12 con 1.58 i_con 1.60 plddt 0.94 ptm 0.93 i_ptm 0.91 rg 2.18\n",
            "110 models [3] recycles 1 hard 0 soft 1 temp 0.06 loss 3.19 helix 1.23 pae 0.10 i_pae 0.11 con 1.47 i_con 1.41 plddt 0.96 ptm 0.93 i_ptm 0.92 rg 2.04\n",
            "111 models [3] recycles 1 hard 0 soft 1 temp 0.05 loss 3.23 helix 1.23 pae 0.10 i_pae 0.11 con 1.48 i_con 1.44 plddt 0.96 ptm 0.92 i_ptm 0.92 rg 2.07\n",
            "112 models [0] recycles 1 hard 0 soft 1 temp 0.04 loss 3.41 helix 1.22 pae 0.11 i_pae 0.12 con 1.55 i_con 1.54 plddt 0.94 ptm 0.93 i_ptm 0.91 rg 2.09\n",
            "113 models [0] recycles 1 hard 0 soft 1 temp 0.03 loss 3.42 helix 1.12 pae 0.11 i_pae 0.12 con 1.54 i_con 1.51 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.11\n",
            "114 models [2] recycles 1 hard 0 soft 1 temp 0.03 loss 3.77 helix 1.14 pae 0.12 i_pae 0.14 con 1.68 i_con 1.73 plddt 0.94 ptm 0.92 i_ptm 0.90 rg 2.12\n",
            "115 models [2] recycles 1 hard 0 soft 1 temp 0.02 loss 3.52 helix 1.23 pae 0.11 i_pae 0.12 con 1.63 i_con 1.56 plddt 0.95 ptm 0.92 i_ptm 0.91 rg 2.13\n",
            "116 models [3] recycles 1 hard 0 soft 1 temp 0.02 loss 3.33 helix 1.20 pae 0.11 i_pae 0.12 con 1.53 i_con 1.47 plddt 0.96 ptm 0.92 i_ptm 0.92 rg 2.10\n",
            "117 models [0] recycles 1 hard 0 soft 1 temp 0.01 loss 3.56 helix 1.15 pae 0.11 i_pae 0.12 con 1.63 i_con 1.57 plddt 0.94 ptm 0.92 i_ptm 0.91 rg 2.15\n",
            "118 models [0] recycles 1 hard 0 soft 1 temp 0.01 loss 3.35 helix 1.19 pae 0.11 i_pae 0.12 con 1.52 i_con 1.51 plddt 0.95 ptm 0.93 i_ptm 0.92 rg 2.07\n",
            "119 models [2] recycles 1 hard 0 soft 1 temp 0.01 loss 3.73 helix 1.18 pae 0.12 i_pae 0.14 con 1.67 i_con 1.69 plddt 0.94 ptm 0.92 i_ptm 0.90 rg 2.20\n",
            "120 models [0] recycles 1 hard 0 soft 1 temp 0.01 loss 3.36 helix 1.16 pae 0.11 i_pae 0.12 con 1.53 i_con 1.49 plddt 0.95 ptm 0.93 i_ptm 0.92 rg 2.07\n",
            "Softmax trajectory pLDDT good, continuing: 0.96\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [2] recycles 1 hard 1 soft 1 temp 0.01 loss 3.42 helix 1.23 pae 0.11 i_pae 0.12 con 1.59 i_con 1.51 plddt 0.95 ptm 0.93 i_ptm 0.92 rg 2.12\n",
            "122 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 3.26 helix 1.23 pae 0.10 i_pae 0.11 con 1.51 i_con 1.42 plddt 0.96 ptm 0.93 i_ptm 0.92 rg 2.12\n",
            "123 models [2] recycles 1 hard 1 soft 1 temp 0.01 loss 3.43 helix 1.22 pae 0.11 i_pae 0.12 con 1.59 i_con 1.50 plddt 0.95 ptm 0.93 i_ptm 0.92 rg 2.12\n",
            "124 models [4] recycles 1 hard 1 soft 1 temp 0.01 loss 3.35 helix 1.19 pae 0.10 i_pae 0.11 con 1.53 i_con 1.49 plddt 0.95 ptm 0.93 i_ptm 0.92 rg 2.07\n",
            "125 models [4] recycles 1 hard 1 soft 1 temp 0.01 loss 3.42 helix 1.21 pae 0.10 i_pae 0.11 con 1.56 i_con 1.50 plddt 0.95 ptm 0.93 i_ptm 0.92 rg 2.22\n",
            "One-hot trajectory pLDDT good, continuing: 0.96\n",
            "Stage 4: PSSM Semigreedy Optimisation\n",
            "Running semigreedy optimization...\n",
            "126 models [1] recycles 1 hard 1 soft 0 temp 1 loss 3.34 helix 1.20 pae 0.10 i_pae 0.11 con 1.53 i_con 1.47 plddt 0.95 ptm 0.93 i_ptm 0.92 rg 2.15\n",
            "127 models [3] recycles 1 hard 1 soft 0 temp 1 loss 3.30 helix 1.19 pae 0.10 i_pae 0.11 con 1.53 i_con 1.42 plddt 0.96 ptm 0.93 i_ptm 0.92 rg 2.14\n",
            "128 models [0] recycles 1 hard 1 soft 0 temp 1 loss 3.34 helix 1.09 pae 0.11 i_pae 0.12 con 1.47 i_con 1.48 plddt 0.94 ptm 0.93 i_ptm 0.92 rg 2.21\n",
            "129 models [2] recycles 1 hard 1 soft 0 temp 1 loss 6.24 helix 0.81 pae 0.49 i_pae 0.58 con 1.87 i_con 3.78 plddt 0.65 ptm 0.79 i_ptm 0.26 rg 1.69\n",
            "130 models [0] recycles 1 hard 1 soft 0 temp 1 loss 3.49 helix 1.04 pae 0.11 i_pae 0.12 con 1.53 i_con 1.56 plddt 0.93 ptm 0.93 i_ptm 0.91 rg 2.14\n",
            "131 models [2] recycles 1 hard 1 soft 0 temp 1 loss 3.67 helix 1.06 pae 0.12 i_pae 0.13 con 1.60 i_con 1.65 plddt 0.93 ptm 0.92 i_ptm 0.91 rg 2.21\n",
            "132 models [3] recycles 1 hard 1 soft 0 temp 1 loss 3.45 helix 1.07 pae 0.11 i_pae 0.12 con 1.52 i_con 1.54 plddt 0.94 ptm 0.93 i_ptm 0.92 rg 2.13\n",
            "133 models [0] recycles 1 hard 1 soft 0 temp 1 loss 3.46 helix 1.02 pae 0.11 i_pae 0.12 con 1.52 i_con 1.54 plddt 0.94 ptm 0.93 i_ptm 0.91 rg 2.11\n",
            "134 models [2] recycles 1 hard 1 soft 0 temp 1 loss 4.01 helix 1.00 pae 0.13 i_pae 0.15 con 1.70 i_con 1.86 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 2.22\n",
            "135 models [0] recycles 1 hard 1 soft 0 temp 1 loss 3.48 helix 1.08 pae 0.11 i_pae 0.12 con 1.58 i_con 1.52 plddt 0.94 ptm 0.93 i_ptm 0.91 rg 2.11\n",
            "136 models [3] recycles 1 hard 1 soft 0 temp 1 loss 3.54 helix 1.09 pae 0.11 i_pae 0.12 con 1.60 i_con 1.56 plddt 0.94 ptm 0.93 i_ptm 0.91 rg 2.12\n",
            "137 models [1] recycles 1 hard 1 soft 0 temp 1 loss 3.60 helix 1.07 pae 0.11 i_pae 0.12 con 1.64 i_con 1.56 plddt 0.94 ptm 0.93 i_ptm 0.91 rg 2.15\n",
            "138 models [1] recycles 1 hard 1 soft 0 temp 1 loss 3.56 helix 1.08 pae 0.11 i_pae 0.12 con 1.62 i_con 1.55 plddt 0.94 ptm 0.93 i_ptm 0.92 rg 2.14\n",
            "139 models [1] recycles 1 hard 1 soft 0 temp 1 loss 3.61 helix 1.09 pae 0.11 i_pae 0.12 con 1.68 i_con 1.55 plddt 0.94 ptm 0.93 i_ptm 0.92 rg 2.14\n",
            "140 models [0] recycles 1 hard 1 soft 0 temp 1 loss 3.56 helix 1.03 pae 0.11 i_pae 0.12 con 1.65 i_con 1.51 plddt 0.94 ptm 0.93 i_ptm 0.92 rg 2.18\n",
            "Trajectory successful, final pLDDT: 0.96\n",
            "Starting trajectory took: 0 hours, 5 minutes, 35 seconds\n",
            "\n",
            "Fixing interface residues: B3,B6,B7,B10,B14,B17,B18,B21,B22,B23,B24,B28,B31,B32,B35,B36,B39,B40,B42,B43,B44,B46,B47,B48\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s241256_mpnn1, skipping interface scoring\n",
            "No accepted MPNN designs found for this trajectory.\n",
            "Design and validation of trajectory 6ARU_l48_s241256 took: 0 hours, 1 minutes, 9 seconds\n",
            "Starting trajectory: 6ARU_l48_s723207\n",
            "Stage 1: Test Logits\n",
            "1 models [2] recycles 1 hard 0 soft 0.02 temp 1 loss 10.75 helix 1.40 pae 0.74 i_pae 0.76 con 4.49 i_con 4.26 plddt 0.28 ptm 0.77 i_ptm 0.18 rg 6.46\n",
            "2 models [1] recycles 1 hard 0 soft 0.04 temp 1 loss 9.82 helix 1.05 pae 0.68 i_pae 0.71 con 4.69 i_con 4.23 plddt 0.40 ptm 0.79 i_ptm 0.22 rg 2.57\n",
            "3 models [4] recycles 1 hard 0 soft 0.05 temp 1 loss 8.30 helix 1.38 pae 0.68 i_pae 0.70 con 4.33 i_con 4.01 plddt 0.29 ptm 0.78 i_ptm 0.22 rg -0.24\n",
            "4 models [4] recycles 1 hard 0 soft 0.07 temp 1 loss 8.98 helix 1.23 pae 0.64 i_pae 0.66 con 4.48 i_con 3.89 plddt 0.38 ptm 0.79 i_ptm 0.26 rg 1.84\n",
            "5 models [1] recycles 1 hard 0 soft 0.09 temp 1 loss 8.82 helix 1.39 pae 0.69 i_pae 0.72 con 4.23 i_con 4.20 plddt 0.31 ptm 0.78 i_ptm 0.20 rg 1.15\n",
            "6 models [1] recycles 1 hard 0 soft 0.11 temp 1 loss 9.06 helix 1.36 pae 0.73 i_pae 0.77 con 4.24 i_con 4.38 plddt 0.33 ptm 0.78 i_ptm 0.17 rg 1.23\n",
            "7 models [0] recycles 1 hard 0 soft 0.13 temp 1 loss 8.14 helix 1.37 pae 0.66 i_pae 0.69 con 4.11 i_con 4.06 plddt 0.30 ptm 0.78 i_ptm 0.22 rg -0.16\n",
            "8 models [0] recycles 1 hard 0 soft 0.14 temp 1 loss 7.89 helix 1.13 pae 0.63 i_pae 0.66 con 3.94 i_con 3.99 plddt 0.36 ptm 0.78 i_ptm 0.24 rg -0.38\n",
            "9 models [0] recycles 1 hard 0 soft 0.16 temp 1 loss 7.60 helix 1.03 pae 0.63 i_pae 0.68 con 3.63 i_con 4.07 plddt 0.40 ptm 0.78 i_ptm 0.23 rg -0.73\n",
            "10 models [3] recycles 1 hard 0 soft 0.18 temp 1 loss 7.65 helix 1.12 pae 0.64 i_pae 0.69 con 3.62 i_con 4.11 plddt 0.39 ptm 0.78 i_ptm 0.24 rg -0.55\n",
            "11 models [4] recycles 1 hard 0 soft 0.20 temp 1 loss 7.37 helix 1.15 pae 0.63 i_pae 0.69 con 3.45 i_con 4.05 plddt 0.42 ptm 0.78 i_ptm 0.22 rg -0.68\n",
            "12 models [3] recycles 1 hard 0 soft 0.22 temp 1 loss 6.55 helix 1.33 pae 0.53 i_pae 0.60 con 2.85 i_con 3.86 plddt 0.56 ptm 0.79 i_ptm 0.29 rg -0.39\n",
            "13 models [3] recycles 1 hard 0 soft 0.23 temp 1 loss 7.54 helix 1.06 pae 0.61 i_pae 0.67 con 3.56 i_con 4.04 plddt 0.44 ptm 0.78 i_ptm 0.24 rg -0.51\n",
            "14 models [1] recycles 1 hard 0 soft 0.25 temp 1 loss 7.00 helix 1.25 pae 0.60 i_pae 0.67 con 3.06 i_con 4.07 plddt 0.47 ptm 0.78 i_ptm 0.22 rg -0.50\n",
            "15 models [0] recycles 1 hard 0 soft 0.27 temp 1 loss 5.92 helix 1.72 pae 0.53 i_pae 0.62 con 2.33 i_con 3.88 plddt 0.58 ptm 0.78 i_ptm 0.26 rg -0.45\n",
            "16 models [3] recycles 1 hard 0 soft 0.29 temp 1 loss 7.03 helix 1.25 pae 0.61 i_pae 0.69 con 3.04 i_con 4.16 plddt 0.49 ptm 0.78 i_ptm 0.23 rg -0.66\n",
            "17 models [4] recycles 1 hard 0 soft 0.31 temp 1 loss 6.38 helix 1.34 pae 0.55 i_pae 0.63 con 2.68 i_con 3.90 plddt 0.54 ptm 0.79 i_ptm 0.26 rg -0.53\n",
            "18 models [2] recycles 1 hard 0 soft 0.32 temp 1 loss 6.59 helix 1.22 pae 0.56 i_pae 0.63 con 2.88 i_con 3.89 plddt 0.51 ptm 0.79 i_ptm 0.27 rg -0.59\n",
            "19 models [0] recycles 1 hard 0 soft 0.34 temp 1 loss 6.19 helix 1.56 pae 0.58 i_pae 0.68 con 2.26 i_con 4.16 plddt 0.58 ptm 0.78 i_ptm 0.21 rg -0.49\n",
            "20 models [4] recycles 1 hard 0 soft 0.36 temp 1 loss 6.36 helix 1.53 pae 0.59 i_pae 0.69 con 2.45 i_con 4.13 plddt 0.59 ptm 0.78 i_ptm 0.21 rg -0.46\n",
            "21 models [4] recycles 1 hard 0 soft 0.38 temp 1 loss 5.99 helix 1.55 pae 0.54 i_pae 0.63 con 2.30 i_con 3.92 plddt 0.63 ptm 0.79 i_ptm 0.26 rg -0.39\n",
            "22 models [3] recycles 1 hard 0 soft 0.40 temp 1 loss 5.64 helix 1.63 pae 0.50 i_pae 0.59 con 2.09 i_con 3.80 plddt 0.71 ptm 0.79 i_ptm 0.31 rg -0.25\n",
            "23 models [4] recycles 1 hard 0 soft 0.41 temp 1 loss 5.97 helix 1.61 pae 0.56 i_pae 0.66 con 2.18 i_con 4.03 plddt 0.66 ptm 0.78 i_ptm 0.23 rg -0.38\n",
            "24 models [2] recycles 1 hard 0 soft 0.43 temp 1 loss 5.43 helix 1.65 pae 0.46 i_pae 0.54 con 2.04 i_con 3.65 plddt 0.74 ptm 0.80 i_ptm 0.33 rg -0.22\n",
            "25 models [4] recycles 1 hard 0 soft 0.45 temp 1 loss 5.57 helix 1.60 pae 0.50 i_pae 0.59 con 2.01 i_con 3.79 plddt 0.73 ptm 0.79 i_ptm 0.29 rg -0.20\n",
            "26 models [1] recycles 1 hard 0 soft 0.47 temp 1 loss 5.18 helix 1.63 pae 0.39 i_pae 0.46 con 2.03 i_con 3.42 plddt 0.77 ptm 0.83 i_ptm 0.44 rg -0.12\n",
            "27 models [0] recycles 1 hard 0 soft 0.49 temp 1 loss 4.70 helix 1.71 pae 0.34 i_pae 0.40 con 1.87 i_con 3.17 plddt 0.80 ptm 0.84 i_ptm 0.52 rg -0.14\n",
            "28 models [0] recycles 1 hard 0 soft 0.50 temp 1 loss 4.65 helix 1.65 pae 0.33 i_pae 0.38 con 1.84 i_con 3.11 plddt 0.81 ptm 0.84 i_ptm 0.54 rg -0.06\n",
            "29 models [2] recycles 1 hard 0 soft 0.52 temp 1 loss 4.52 helix 1.57 pae 0.28 i_pae 0.32 con 2.00 i_con 2.82 plddt 0.84 ptm 0.87 i_ptm 0.65 rg -0.02\n",
            "30 models [2] recycles 1 hard 0 soft 0.54 temp 1 loss 4.41 helix 1.64 pae 0.28 i_pae 0.32 con 1.96 i_con 2.77 plddt 0.84 ptm 0.86 i_ptm 0.67 rg -0.01\n",
            "31 models [3] recycles 1 hard 0 soft 0.56 temp 1 loss 4.64 helix 1.61 pae 0.30 i_pae 0.35 con 1.97 i_con 2.98 plddt 0.83 ptm 0.85 i_ptm 0.61 rg -0.06\n",
            "32 models [4] recycles 1 hard 0 soft 0.58 temp 1 loss 4.62 helix 1.72 pae 0.34 i_pae 0.39 con 1.84 i_con 3.10 plddt 0.83 ptm 0.84 i_ptm 0.53 rg -0.04\n",
            "33 models [3] recycles 1 hard 0 soft 0.59 temp 1 loss 3.92 helix 1.75 pae 0.20 i_pae 0.22 con 1.91 i_con 2.37 plddt 0.88 ptm 0.90 i_ptm 0.80 rg 0.13\n",
            "34 models [0] recycles 1 hard 0 soft 0.61 temp 1 loss 3.90 helix 1.76 pae 0.20 i_pae 0.22 con 1.86 i_con 2.42 plddt 0.88 ptm 0.90 i_ptm 0.79 rg 0.08\n",
            "35 models [2] recycles 1 hard 0 soft 0.63 temp 1 loss 3.79 helix 1.70 pae 0.19 i_pae 0.22 con 1.86 i_con 2.31 plddt 0.89 ptm 0.90 i_ptm 0.81 rg 0.03\n",
            "36 models [0] recycles 1 hard 0 soft 0.65 temp 1 loss 4.19 helix 1.80 pae 0.24 i_pae 0.25 con 2.04 i_con 2.54 plddt 0.84 ptm 0.89 i_ptm 0.76 rg 0.01\n",
            "37 models [4] recycles 1 hard 0 soft 0.67 temp 1 loss 3.95 helix 1.74 pae 0.20 i_pae 0.23 con 1.91 i_con 2.40 plddt 0.87 ptm 0.90 i_ptm 0.79 rg 0.10\n",
            "38 models [4] recycles 1 hard 0 soft 0.68 temp 1 loss 3.74 helix 1.92 pae 0.19 i_pae 0.22 con 1.79 i_con 2.37 plddt 0.89 ptm 0.90 i_ptm 0.80 rg 0.12\n",
            "39 models [3] recycles 1 hard 0 soft 0.70 temp 1 loss 4.37 helix 1.90 pae 0.28 i_pae 0.32 con 1.84 i_con 2.92 plddt 0.84 ptm 0.86 i_ptm 0.64 rg -0.00\n",
            "40 models [1] recycles 1 hard 0 soft 0.72 temp 1 loss 4.24 helix 1.74 pae 0.24 i_pae 0.27 con 1.95 i_con 2.66 plddt 0.84 ptm 0.88 i_ptm 0.71 rg 0.01\n",
            "41 models [2] recycles 1 hard 0 soft 0.74 temp 1 loss 4.90 helix 1.44 pae 0.29 i_pae 0.32 con 2.29 i_con 2.86 plddt 0.80 ptm 0.86 i_ptm 0.66 rg -0.02\n",
            "42 models [0] recycles 1 hard 0 soft 0.76 temp 1 loss 4.15 helix 1.81 pae 0.24 i_pae 0.27 con 1.90 i_con 2.64 plddt 0.85 ptm 0.88 i_ptm 0.71 rg 0.02\n",
            "43 models [3] recycles 1 hard 0 soft 0.77 temp 1 loss 4.06 helix 1.68 pae 0.21 i_pae 0.24 con 1.92 i_con 2.48 plddt 0.87 ptm 0.89 i_ptm 0.76 rg 0.11\n",
            "44 models [3] recycles 1 hard 0 soft 0.79 temp 1 loss 3.75 helix 1.84 pae 0.18 i_pae 0.20 con 1.86 i_con 2.27 plddt 0.89 ptm 0.90 i_ptm 0.82 rg 0.20\n",
            "45 models [1] recycles 1 hard 0 soft 0.81 temp 1 loss 5.72 helix 1.37 pae 0.45 i_pae 0.52 con 2.28 i_con 3.62 plddt 0.67 ptm 0.82 i_ptm 0.38 rg -0.19\n",
            "46 models [2] recycles 1 hard 0 soft 0.83 temp 1 loss 3.82 helix 1.77 pae 0.19 i_pae 0.22 con 1.88 i_con 2.31 plddt 0.89 ptm 0.89 i_ptm 0.80 rg 0.14\n",
            "47 models [0] recycles 1 hard 0 soft 0.85 temp 1 loss 6.09 helix 1.52 pae 0.50 i_pae 0.58 con 2.43 i_con 3.82 plddt 0.59 ptm 0.79 i_ptm 0.30 rg -0.13\n",
            "48 models [2] recycles 1 hard 0 soft 0.86 temp 1 loss 5.51 helix 1.54 pae 0.43 i_pae 0.50 con 2.28 i_con 3.39 plddt 0.72 ptm 0.82 i_ptm 0.40 rg 0.06\n",
            "49 models [1] recycles 1 hard 0 soft 0.88 temp 1 loss 6.50 helix 1.18 pae 0.51 i_pae 0.56 con 2.76 i_con 3.84 plddt 0.58 ptm 0.81 i_ptm 0.34 rg -0.24\n",
            "50 models [4] recycles 1 hard 0 soft 0.90 temp 1 loss 4.49 helix 1.76 pae 0.30 i_pae 0.34 con 1.92 i_con 2.91 plddt 0.83 ptm 0.86 i_ptm 0.60 rg -0.02\n",
            "Initial trajectory pLDDT good, continuing: 0.89\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [4] recycles 1 hard 0 soft 0.04 temp 1 loss 6.91 helix 1.07 pae 0.56 i_pae 0.62 con 3.01 i_con 3.92 plddt 0.52 ptm 0.79 i_ptm 0.28 rg -0.24\n",
            "52 models [3] recycles 1 hard 0 soft 0.08 temp 1 loss 4.24 helix 1.61 pae 0.21 i_pae 0.23 con 2.08 i_con 2.46 plddt 0.86 ptm 0.89 i_ptm 0.78 rg 0.13\n",
            "53 models [3] recycles 1 hard 0 soft 0.12 temp 1 loss 3.49 helix 1.85 pae 0.16 i_pae 0.18 con 1.73 i_con 2.18 plddt 0.91 ptm 0.91 i_ptm 0.84 rg 0.12\n",
            "54 models [2] recycles 1 hard 0 soft 0.16 temp 1 loss 4.20 helix 1.75 pae 0.26 i_pae 0.30 con 1.81 i_con 2.75 plddt 0.86 ptm 0.86 i_ptm 0.64 rg -0.00\n",
            "55 models [3] recycles 1 hard 0 soft 0.20 temp 1 loss 3.86 helix 1.79 pae 0.20 i_pae 0.22 con 1.85 i_con 2.39 plddt 0.89 ptm 0.90 i_ptm 0.78 rg 0.11\n",
            "56 models [3] recycles 1 hard 0 soft 0.24 temp 1 loss 3.42 helix 1.97 pae 0.16 i_pae 0.18 con 1.77 i_con 2.11 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 0.12\n",
            "57 models [2] recycles 1 hard 0 soft 0.28 temp 1 loss 3.32 helix 2.03 pae 0.16 i_pae 0.17 con 1.72 i_con 2.07 plddt 0.93 ptm 0.91 i_ptm 0.87 rg 0.15\n",
            "58 models [2] recycles 1 hard 0 soft 0.32 temp 1 loss 3.56 helix 1.93 pae 0.18 i_pae 0.20 con 1.74 i_con 2.26 plddt 0.91 ptm 0.90 i_ptm 0.83 rg 0.09\n",
            "59 models [3] recycles 1 hard 0 soft 0.36 temp 1 loss 3.28 helix 2.06 pae 0.15 i_pae 0.17 con 1.69 i_con 2.07 plddt 0.92 ptm 0.91 i_ptm 0.86 rg 0.12\n",
            "60 models [0] recycles 1 hard 0 soft 0.40 temp 1 loss 3.70 helix 1.96 pae 0.19 i_pae 0.22 con 1.74 i_con 2.42 plddt 0.89 ptm 0.89 i_ptm 0.78 rg 0.02\n",
            "61 models [2] recycles 1 hard 0 soft 0.44 temp 1 loss 3.94 helix 1.85 pae 0.22 i_pae 0.26 con 1.80 i_con 2.54 plddt 0.88 ptm 0.88 i_ptm 0.74 rg 0.05\n",
            "62 models [3] recycles 1 hard 0 soft 0.48 temp 1 loss 3.54 helix 2.06 pae 0.18 i_pae 0.20 con 1.70 i_con 2.33 plddt 0.90 ptm 0.90 i_ptm 0.79 rg 0.07\n",
            "63 models [1] recycles 1 hard 0 soft 0.52 temp 1 loss 3.91 helix 1.93 pae 0.24 i_pae 0.28 con 1.69 i_con 2.67 plddt 0.88 ptm 0.87 i_ptm 0.68 rg -0.07\n",
            "64 models [4] recycles 1 hard 0 soft 0.56 temp 1 loss 3.52 helix 2.05 pae 0.19 i_pae 0.22 con 1.66 i_con 2.37 plddt 0.91 ptm 0.89 i_ptm 0.80 rg -0.04\n",
            "65 models [0] recycles 1 hard 0 soft 0.60 temp 1 loss 3.38 helix 2.13 pae 0.17 i_pae 0.19 con 1.71 i_con 2.20 plddt 0.90 ptm 0.91 i_ptm 0.84 rg 0.01\n",
            "66 models [1] recycles 1 hard 0 soft 0.64 temp 1 loss 3.69 helix 2.01 pae 0.18 i_pae 0.20 con 1.79 i_con 2.37 plddt 0.89 ptm 0.90 i_ptm 0.81 rg 0.04\n",
            "67 models [0] recycles 1 hard 0 soft 0.68 temp 1 loss 3.55 helix 2.03 pae 0.17 i_pae 0.19 con 1.82 i_con 2.18 plddt 0.90 ptm 0.91 i_ptm 0.84 rg 0.16\n",
            "68 models [4] recycles 1 hard 0 soft 0.72 temp 1 loss 3.50 helix 2.17 pae 0.18 i_pae 0.21 con 1.69 i_con 2.32 plddt 0.91 ptm 0.90 i_ptm 0.80 rg 0.08\n",
            "69 models [0] recycles 1 hard 0 soft 0.76 temp 1 loss 3.29 helix 2.17 pae 0.16 i_pae 0.18 con 1.74 i_con 2.06 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 0.11\n",
            "70 models [0] recycles 1 hard 0 soft 0.80 temp 1 loss 6.95 helix 1.56 pae 0.60 i_pae 0.66 con 3.04 i_con 4.09 plddt 0.50 ptm 0.78 i_ptm 0.25 rg -0.35\n",
            "71 models [1] recycles 1 hard 0 soft 0.84 temp 1 loss 3.40 helix 2.05 pae 0.17 i_pae 0.19 con 1.76 i_con 2.13 plddt 0.90 ptm 0.91 i_ptm 0.85 rg 0.09\n",
            "72 models [2] recycles 1 hard 0 soft 0.88 temp 1 loss 3.90 helix 1.82 pae 0.21 i_pae 0.23 con 1.95 i_con 2.36 plddt 0.88 ptm 0.89 i_ptm 0.80 rg 0.02\n",
            "73 models [2] recycles 1 hard 0 soft 0.92 temp 1 loss 7.54 helix 1.48 pae 0.64 i_pae 0.69 con 3.46 i_con 4.05 plddt 0.41 ptm 0.78 i_ptm 0.25 rg 0.17\n",
            "74 models [0] recycles 1 hard 0 soft 0.96 temp 1 loss 7.01 helix 1.52 pae 0.59 i_pae 0.65 con 2.78 i_con 4.03 plddt 0.51 ptm 0.78 i_ptm 0.24 rg 0.86\n",
            "75 models [2] recycles 1 hard 0 soft 1 temp 1 loss 7.01 helix 1.14 pae 0.57 i_pae 0.63 con 3.18 i_con 3.93 plddt 0.50 ptm 0.79 i_ptm 0.27 rg -0.43\n",
            "Optimised logit trajectory pLDDT: 0.92\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [2] recycles 1 hard 0 soft 1 temp 0.96 loss 7.51 helix 1.12 pae 0.59 i_pae 0.63 con 3.63 i_con 3.88 plddt 0.44 ptm 0.79 i_ptm 0.28 rg -0.19\n",
            "77 models [2] recycles 1 hard 0 soft 1 temp 0.91 loss 6.22 helix 1.35 pae 0.50 i_pae 0.57 con 2.66 i_con 3.75 plddt 0.62 ptm 0.80 i_ptm 0.33 rg -0.36\n",
            "78 models [4] recycles 1 hard 0 soft 1 temp 0.87 loss 5.74 helix 1.58 pae 0.49 i_pae 0.57 con 2.28 i_con 3.68 plddt 0.67 ptm 0.80 i_ptm 0.32 rg -0.24\n",
            "79 models [3] recycles 1 hard 0 soft 1 temp 0.83 loss 7.98 helix 1.22 pae 0.58 i_pae 0.61 con 3.96 i_con 3.78 plddt 0.40 ptm 0.80 i_ptm 0.32 rg 0.73\n",
            "80 models [0] recycles 1 hard 0 soft 1 temp 0.79 loss 4.35 helix 1.75 pae 0.24 i_pae 0.26 con 2.08 i_con 2.61 plddt 0.83 ptm 0.88 i_ptm 0.72 rg 0.10\n",
            "81 models [4] recycles 1 hard 0 soft 1 temp 0.75 loss 4.42 helix 1.65 pae 0.25 i_pae 0.27 con 2.15 i_con 2.64 plddt 0.82 ptm 0.88 i_ptm 0.73 rg -0.10\n",
            "82 models [0] recycles 1 hard 0 soft 1 temp 0.72 loss 4.41 helix 1.81 pae 0.24 i_pae 0.27 con 2.09 i_con 2.66 plddt 0.83 ptm 0.88 i_ptm 0.71 rg 0.13\n",
            "83 models [4] recycles 1 hard 0 soft 1 temp 0.68 loss 5.03 helix 1.64 pae 0.36 i_pae 0.41 con 2.13 i_con 3.18 plddt 0.77 ptm 0.84 i_ptm 0.53 rg -0.05\n",
            "84 models [4] recycles 1 hard 0 soft 1 temp 0.64 loss 4.13 helix 1.77 pae 0.21 i_pae 0.23 con 2.02 i_con 2.43 plddt 0.87 ptm 0.90 i_ptm 0.79 rg 0.30\n",
            "85 models [0] recycles 1 hard 0 soft 1 temp 0.61 loss 4.03 helix 1.89 pae 0.21 i_pae 0.23 con 1.93 i_con 2.45 plddt 0.87 ptm 0.89 i_ptm 0.76 rg 0.28\n",
            "86 models [1] recycles 1 hard 0 soft 1 temp 0.58 loss 3.88 helix 1.77 pae 0.20 i_pae 0.22 con 1.88 i_con 2.41 plddt 0.87 ptm 0.90 i_ptm 0.78 rg -0.00\n",
            "87 models [2] recycles 1 hard 0 soft 1 temp 0.54 loss 3.98 helix 1.83 pae 0.20 i_pae 0.23 con 2.00 i_con 2.37 plddt 0.87 ptm 0.90 i_ptm 0.79 rg 0.09\n",
            "88 models [4] recycles 1 hard 0 soft 1 temp 0.51 loss 4.61 helix 1.53 pae 0.26 i_pae 0.29 con 2.20 i_con 2.72 plddt 0.82 ptm 0.88 i_ptm 0.71 rg -0.04\n",
            "89 models [4] recycles 1 hard 0 soft 1 temp 0.48 loss 3.98 helix 1.79 pae 0.21 i_pae 0.23 con 1.93 i_con 2.49 plddt 0.87 ptm 0.89 i_ptm 0.78 rg -0.08\n",
            "90 models [3] recycles 1 hard 0 soft 1 temp 0.45 loss 3.76 helix 1.81 pae 0.18 i_pae 0.20 con 1.92 i_con 2.23 plddt 0.88 ptm 0.90 i_ptm 0.82 rg 0.15\n",
            "91 models [4] recycles 1 hard 0 soft 1 temp 0.42 loss 3.89 helix 1.83 pae 0.21 i_pae 0.24 con 1.84 i_con 2.51 plddt 0.88 ptm 0.89 i_ptm 0.77 rg -0.13\n",
            "92 models [1] recycles 1 hard 0 soft 1 temp 0.39 loss 7.47 helix 1.22 pae 0.54 i_pae 0.57 con 3.64 i_con 3.70 plddt 0.45 ptm 0.81 i_ptm 0.35 rg 0.44\n",
            "93 models [4] recycles 1 hard 0 soft 1 temp 0.37 loss 5.45 helix 1.35 pae 0.39 i_pae 0.45 con 2.34 i_con 3.34 plddt 0.70 ptm 0.83 i_ptm 0.47 rg -0.29\n",
            "94 models [3] recycles 1 hard 0 soft 1 temp 0.34 loss 3.75 helix 1.87 pae 0.18 i_pae 0.20 con 1.96 i_con 2.23 plddt 0.88 ptm 0.91 i_ptm 0.83 rg 0.05\n",
            "95 models [0] recycles 1 hard 0 soft 1 temp 0.32 loss 5.18 helix 1.55 pae 0.35 i_pae 0.40 con 2.23 i_con 3.22 plddt 0.77 ptm 0.84 i_ptm 0.52 rg -0.11\n",
            "96 models [1] recycles 1 hard 0 soft 1 temp 0.29 loss 4.61 helix 1.69 pae 0.30 i_pae 0.34 con 1.95 i_con 3.01 plddt 0.80 ptm 0.86 i_ptm 0.58 rg -0.11\n",
            "97 models [4] recycles 1 hard 0 soft 1 temp 0.27 loss 3.98 helix 1.82 pae 0.21 i_pae 0.23 con 1.88 i_con 2.51 plddt 0.88 ptm 0.89 i_ptm 0.76 rg 0.02\n",
            "98 models [4] recycles 1 hard 0 soft 1 temp 0.25 loss 7.61 helix 1.16 pae 0.59 i_pae 0.63 con 3.67 i_con 3.88 plddt 0.43 ptm 0.80 i_ptm 0.28 rg 0.07\n",
            "99 models [3] recycles 1 hard 0 soft 1 temp 0.23 loss 6.76 helix 1.21 pae 0.54 i_pae 0.59 con 3.06 i_con 3.76 plddt 0.53 ptm 0.80 i_ptm 0.34 rg -0.16\n",
            "100 models [1] recycles 1 hard 0 soft 1 temp 0.21 loss 5.02 helix 1.67 pae 0.36 i_pae 0.42 con 2.09 i_con 3.25 plddt 0.77 ptm 0.84 i_ptm 0.50 rg -0.20\n",
            "101 models [2] recycles 1 hard 0 soft 1 temp 0.19 loss 4.58 helix 1.59 pae 0.24 i_pae 0.27 con 2.31 i_con 2.62 plddt 0.82 ptm 0.88 i_ptm 0.74 rg -0.06\n",
            "102 models [1] recycles 1 hard 0 soft 1 temp 0.17 loss 4.14 helix 1.84 pae 0.23 i_pae 0.26 con 1.93 i_con 2.62 plddt 0.85 ptm 0.89 i_ptm 0.73 rg -0.03\n",
            "103 models [0] recycles 1 hard 0 soft 1 temp 0.15 loss 3.73 helix 1.93 pae 0.18 i_pae 0.20 con 1.91 i_con 2.28 plddt 0.89 ptm 0.90 i_ptm 0.81 rg -0.00\n",
            "104 models [0] recycles 1 hard 0 soft 1 temp 0.14 loss 4.42 helix 1.66 pae 0.24 i_pae 0.28 con 2.05 i_con 2.74 plddt 0.84 ptm 0.87 i_ptm 0.70 rg -0.09\n",
            "105 models [4] recycles 1 hard 0 soft 1 temp 0.12 loss 4.75 helix 1.70 pae 0.31 i_pae 0.35 con 2.06 i_con 3.04 plddt 0.80 ptm 0.86 i_ptm 0.59 rg -0.11\n",
            "106 models [4] recycles 1 hard 0 soft 1 temp 0.11 loss 4.56 helix 1.69 pae 0.27 i_pae 0.31 con 2.09 i_con 2.84 plddt 0.82 ptm 0.87 i_ptm 0.66 rg -0.13\n",
            "107 models [4] recycles 1 hard 0 soft 1 temp 0.09 loss 4.09 helix 1.80 pae 0.21 i_pae 0.23 con 1.98 i_con 2.51 plddt 0.86 ptm 0.90 i_ptm 0.77 rg 0.02\n",
            "108 models [0] recycles 1 hard 0 soft 1 temp 0.08 loss 3.72 helix 2.00 pae 0.18 i_pae 0.20 con 1.86 i_con 2.33 plddt 0.89 ptm 0.90 i_ptm 0.82 rg 0.10\n",
            "109 models [4] recycles 1 hard 0 soft 1 temp 0.07 loss 4.16 helix 1.82 pae 0.23 i_pae 0.27 con 1.90 i_con 2.69 plddt 0.85 ptm 0.88 i_ptm 0.71 rg -0.12\n",
            "110 models [0] recycles 1 hard 0 soft 1 temp 0.06 loss 3.67 helix 1.93 pae 0.18 i_pae 0.20 con 1.85 i_con 2.28 plddt 0.89 ptm 0.90 i_ptm 0.82 rg 0.03\n",
            "111 models [0] recycles 1 hard 0 soft 1 temp 0.05 loss 6.23 helix 1.67 pae 0.59 i_pae 0.68 con 2.38 i_con 4.16 plddt 0.59 ptm 0.78 i_ptm 0.21 rg -0.63\n",
            "112 models [0] recycles 1 hard 0 soft 1 temp 0.04 loss 4.64 helix 1.70 pae 0.25 i_pae 0.28 con 2.24 i_con 2.72 plddt 0.80 ptm 0.88 i_ptm 0.71 rg 0.08\n",
            "113 models [4] recycles 1 hard 0 soft 1 temp 0.03 loss 5.00 helix 1.59 pae 0.31 i_pae 0.35 con 2.34 i_con 2.99 plddt 0.78 ptm 0.86 i_ptm 0.61 rg -0.17\n",
            "114 models [0] recycles 1 hard 0 soft 1 temp 0.03 loss 3.68 helix 1.97 pae 0.18 i_pae 0.20 con 1.87 i_con 2.28 plddt 0.88 ptm 0.90 i_ptm 0.82 rg 0.01\n",
            "115 models [2] recycles 1 hard 0 soft 1 temp 0.02 loss 6.80 helix 1.28 pae 0.46 i_pae 0.49 con 3.42 i_con 3.36 plddt 0.59 ptm 0.83 i_ptm 0.47 rg 0.36\n",
            "116 models [4] recycles 1 hard 0 soft 1 temp 0.02 loss 7.11 helix 1.16 pae 0.52 i_pae 0.56 con 3.46 i_con 3.64 plddt 0.51 ptm 0.81 i_ptm 0.37 rg 0.06\n",
            "117 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 6.29 helix 1.35 pae 0.40 i_pae 0.42 con 3.35 i_con 3.08 plddt 0.62 ptm 0.85 i_ptm 0.63 rg 0.02\n",
            "118 models [4] recycles 1 hard 0 soft 1 temp 0.01 loss 4.25 helix 1.84 pae 0.25 i_pae 0.28 con 1.94 i_con 2.75 plddt 0.86 ptm 0.88 i_ptm 0.70 rg -0.10\n",
            "119 models [4] recycles 1 hard 0 soft 1 temp 0.01 loss 4.65 helix 1.62 pae 0.28 i_pae 0.32 con 2.14 i_con 2.87 plddt 0.81 ptm 0.87 i_ptm 0.65 rg -0.17\n",
            "120 models [2] recycles 1 hard 0 soft 1 temp 0.01 loss 7.07 helix 1.21 pae 0.51 i_pae 0.55 con 3.49 i_con 3.56 plddt 0.55 ptm 0.81 i_ptm 0.39 rg 0.13\n",
            "Softmax trajectory pLDDT good, continuing: 0.89\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 3.94 helix 1.88 pae 0.17 i_pae 0.19 con 2.01 i_con 2.31 plddt 0.86 ptm 0.91 i_ptm 0.83 rg 0.23\n",
            "122 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 6.17 helix 1.70 pae 0.58 i_pae 0.68 con 2.30 i_con 4.14 plddt 0.54 ptm 0.79 i_ptm 0.22 rg -0.48\n",
            "123 models [4] recycles 1 hard 1 soft 1 temp 0.01 loss 4.66 helix 1.56 pae 0.26 i_pae 0.29 con 2.27 i_con 2.72 plddt 0.76 ptm 0.88 i_ptm 0.70 rg -0.11\n",
            "124 models [2] recycles 1 hard 1 soft 1 temp 0.01 loss 6.44 helix 1.34 pae 0.40 i_pae 0.42 con 3.34 i_con 3.05 plddt 0.59 ptm 0.86 i_ptm 0.59 rg 0.65\n",
            "125 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 4.27 helix 1.71 pae 0.20 i_pae 0.22 con 2.18 i_con 2.41 plddt 0.83 ptm 0.90 i_ptm 0.81 rg 0.20\n",
            "One-hot trajectory pLDDT good, continuing: 0.86\n",
            "Stage 4: PSSM Semigreedy Optimisation\n",
            "Running semigreedy optimization...\n",
            "126 models [3] recycles 1 hard 1 soft 0 temp 1 loss 4.07 helix 1.74 pae 0.20 i_pae 0.21 con 2.13 i_con 2.29 plddt 0.84 ptm 0.91 i_ptm 0.81 rg 0.17\n",
            "127 models [1] recycles 1 hard 1 soft 0 temp 1 loss 5.93 helix 1.73 pae 0.57 i_pae 0.67 con 2.12 i_con 4.11 plddt 0.55 ptm 0.79 i_ptm 0.22 rg -0.51\n",
            "128 models [0] recycles 1 hard 1 soft 0 temp 1 loss 5.99 helix 1.73 pae 0.58 i_pae 0.68 con 2.11 i_con 4.15 plddt 0.51 ptm 0.78 i_ptm 0.21 rg -0.47\n",
            "129 models [3] recycles 1 hard 1 soft 0 temp 1 loss 4.82 helix 1.53 pae 0.25 i_pae 0.27 con 2.36 i_con 2.72 plddt 0.78 ptm 0.89 i_ptm 0.73 rg 0.09\n",
            "130 models [0] recycles 1 hard 1 soft 0 temp 1 loss 7.14 helix 1.22 pae 0.63 i_pae 0.69 con 3.09 i_con 4.18 plddt 0.39 ptm 0.78 i_ptm 0.22 rg -0.60\n",
            "131 models [0] recycles 1 hard 1 soft 0 temp 1 loss 7.25 helix 1.21 pae 0.62 i_pae 0.68 con 3.16 i_con 4.16 plddt 0.37 ptm 0.78 i_ptm 0.23 rg -0.45\n",
            "132 models [3] recycles 1 hard 1 soft 0 temp 1 loss 5.75 helix 1.37 pae 0.44 i_pae 0.50 con 2.37 i_con 3.59 plddt 0.63 ptm 0.82 i_ptm 0.41 rg -0.30\n",
            "133 models [0] recycles 1 hard 1 soft 0 temp 1 loss 7.18 helix 1.20 pae 0.63 i_pae 0.69 con 3.12 i_con 4.17 plddt 0.38 ptm 0.78 i_ptm 0.22 rg -0.56\n",
            "134 models [1] recycles 1 hard 1 soft 0 temp 1 loss 6.46 helix 1.32 pae 0.59 i_pae 0.66 con 2.57 i_con 4.09 plddt 0.47 ptm 0.79 i_ptm 0.24 rg -0.64\n",
            "135 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.42 helix 1.31 pae 0.59 i_pae 0.68 con 2.46 i_con 4.16 plddt 0.49 ptm 0.78 i_ptm 0.22 rg -0.65\n",
            "136 models [4] recycles 1 hard 1 soft 0 temp 1 loss 7.39 helix 1.04 pae 0.61 i_pae 0.67 con 3.38 i_con 4.06 plddt 0.36 ptm 0.79 i_ptm 0.24 rg -0.51\n",
            "137 models [4] recycles 1 hard 1 soft 0 temp 1 loss 7.91 helix 1.14 pae 0.64 i_pae 0.68 con 3.86 i_con 4.06 plddt 0.29 ptm 0.79 i_ptm 0.24 rg -0.32\n",
            "138 models [4] recycles 1 hard 1 soft 0 temp 1 loss 7.90 helix 1.16 pae 0.63 i_pae 0.67 con 3.83 i_con 4.02 plddt 0.29 ptm 0.79 i_ptm 0.25 rg -0.12\n",
            "139 models [3] recycles 1 hard 1 soft 0 temp 1 loss 8.24 helix 1.15 pae 0.64 i_pae 0.68 con 3.83 i_con 4.13 plddt 0.30 ptm 0.79 i_ptm 0.24 rg 0.68\n",
            "140 models [2] recycles 1 hard 1 soft 0 temp 1 loss 8.15 helix 1.19 pae 0.64 i_pae 0.68 con 3.80 i_con 4.11 plddt 0.33 ptm 0.79 i_ptm 0.24 rg 0.56\n",
            "Trajectory successful, final pLDDT: 0.84\n",
            "Starting trajectory took: 0 hours, 5 minutes, 22 seconds\n",
            "\n",
            "Fixing interface residues: B4,B5,B7,B8,B11,B12,B14,B15,B16,B17,B18,B19,B22\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s723207_mpnn1, skipping interface scoring\n",
            "No accepted MPNN designs found for this trajectory.\n",
            "Design and validation of trajectory 6ARU_l48_s723207 took: 0 hours, 1 minutes, 9 seconds\n",
            "Starting trajectory: 6ARU_l48_s647883\n",
            "Stage 1: Test Logits\n",
            "1 models [3] recycles 1 hard 0 soft 0.02 temp 1 loss 11.56 helix 1.67 pae 0.76 i_pae 0.79 con 4.68 i_con 4.31 plddt 0.28 ptm 0.78 i_ptm 0.17 rg 8.62\n",
            "2 models [4] recycles 1 hard 0 soft 0.04 temp 1 loss 11.33 helix 0.80 pae 0.74 i_pae 0.80 con 4.79 i_con 4.46 plddt 0.41 ptm 0.77 i_ptm 0.14 rg 6.14\n",
            "3 models [1] recycles 1 hard 0 soft 0.05 temp 1 loss 9.21 helix 1.12 pae 0.67 i_pae 0.70 con 4.42 i_con 4.14 plddt 0.35 ptm 0.79 i_ptm 0.22 rg 1.81\n",
            "4 models [0] recycles 1 hard 0 soft 0.07 temp 1 loss 8.64 helix 1.16 pae 0.67 i_pae 0.70 con 4.15 i_con 4.11 plddt 0.32 ptm 0.78 i_ptm 0.22 rg 0.96\n",
            "5 models [1] recycles 1 hard 0 soft 0.09 temp 1 loss 8.41 helix 1.07 pae 0.65 i_pae 0.68 con 4.13 i_con 4.05 plddt 0.34 ptm 0.79 i_ptm 0.25 rg 0.41\n",
            "6 models [3] recycles 1 hard 0 soft 0.11 temp 1 loss 8.04 helix 1.02 pae 0.60 i_pae 0.63 con 3.89 i_con 3.90 plddt 0.38 ptm 0.79 i_ptm 0.29 rg 0.50\n",
            "7 models [3] recycles 1 hard 0 soft 0.13 temp 1 loss 8.07 helix 1.01 pae 0.61 i_pae 0.65 con 3.83 i_con 3.98 plddt 0.36 ptm 0.79 i_ptm 0.26 rg 0.50\n",
            "8 models [2] recycles 1 hard 0 soft 0.14 temp 1 loss 8.27 helix 1.15 pae 0.65 i_pae 0.68 con 4.08 i_con 3.98 plddt 0.33 ptm 0.78 i_ptm 0.23 rg 0.40\n",
            "9 models [2] recycles 1 hard 0 soft 0.16 temp 1 loss 7.93 helix 1.04 pae 0.63 i_pae 0.67 con 3.92 i_con 3.96 plddt 0.37 ptm 0.78 i_ptm 0.25 rg -0.19\n",
            "10 models [4] recycles 1 hard 0 soft 0.18 temp 1 loss 7.87 helix 1.24 pae 0.65 i_pae 0.68 con 4.05 i_con 3.97 plddt 0.33 ptm 0.78 i_ptm 0.23 rg -0.71\n",
            "11 models [2] recycles 1 hard 0 soft 0.20 temp 1 loss 7.84 helix 1.16 pae 0.63 i_pae 0.65 con 4.05 i_con 3.86 plddt 0.34 ptm 0.79 i_ptm 0.26 rg -0.49\n",
            "12 models [3] recycles 1 hard 0 soft 0.22 temp 1 loss 8.07 helix 1.38 pae 0.63 i_pae 0.65 con 4.11 i_con 3.85 plddt 0.33 ptm 0.79 i_ptm 0.27 rg 0.33\n",
            "13 models [1] recycles 1 hard 0 soft 0.23 temp 1 loss 7.97 helix 1.30 pae 0.63 i_pae 0.67 con 3.96 i_con 3.97 plddt 0.38 ptm 0.78 i_ptm 0.23 rg 0.05\n",
            "14 models [4] recycles 1 hard 0 soft 0.25 temp 1 loss 7.70 helix 1.17 pae 0.64 i_pae 0.68 con 3.90 i_con 3.91 plddt 0.35 ptm 0.78 i_ptm 0.24 rg -0.60\n",
            "15 models [0] recycles 1 hard 0 soft 0.27 temp 1 loss 7.45 helix 1.02 pae 0.60 i_pae 0.65 con 3.58 i_con 3.94 plddt 0.41 ptm 0.78 i_ptm 0.25 rg -0.57\n",
            "16 models [3] recycles 1 hard 0 soft 0.29 temp 1 loss 7.48 helix 1.01 pae 0.60 i_pae 0.64 con 3.63 i_con 3.90 plddt 0.41 ptm 0.79 i_ptm 0.26 rg -0.49\n",
            "17 models [1] recycles 1 hard 0 soft 0.31 temp 1 loss 7.19 helix 1.02 pae 0.61 i_pae 0.67 con 3.11 i_con 4.01 plddt 0.48 ptm 0.79 i_ptm 0.23 rg -0.07\n",
            "18 models [1] recycles 1 hard 0 soft 0.32 temp 1 loss 6.85 helix 0.94 pae 0.60 i_pae 0.67 con 2.85 i_con 4.00 plddt 0.52 ptm 0.78 i_ptm 0.23 rg -0.35\n",
            "19 models [3] recycles 1 hard 0 soft 0.34 temp 1 loss 7.20 helix 1.14 pae 0.58 i_pae 0.63 con 3.38 i_con 3.91 plddt 0.45 ptm 0.79 i_ptm 0.26 rg -0.45\n",
            "20 models [3] recycles 1 hard 0 soft 0.36 temp 1 loss 6.68 helix 1.07 pae 0.57 i_pae 0.64 con 2.81 i_con 3.95 plddt 0.51 ptm 0.79 i_ptm 0.24 rg -0.47\n",
            "21 models [0] recycles 1 hard 0 soft 0.38 temp 1 loss 6.41 helix 1.30 pae 0.59 i_pae 0.66 con 2.68 i_con 3.91 plddt 0.51 ptm 0.77 i_ptm 0.21 rg -0.57\n",
            "22 models [2] recycles 1 hard 0 soft 0.40 temp 1 loss 6.35 helix 1.37 pae 0.55 i_pae 0.62 con 2.60 i_con 3.83 plddt 0.57 ptm 0.79 i_ptm 0.26 rg -0.10\n",
            "23 models [4] recycles 1 hard 0 soft 0.41 temp 1 loss 6.16 helix 1.36 pae 0.46 i_pae 0.50 con 2.67 i_con 3.44 plddt 0.61 ptm 0.81 i_ptm 0.39 rg 0.51\n",
            "24 models [2] recycles 1 hard 0 soft 0.43 temp 1 loss 6.63 helix 1.36 pae 0.61 i_pae 0.69 con 2.57 i_con 4.01 plddt 0.56 ptm 0.77 i_ptm 0.20 rg 0.20\n",
            "25 models [2] recycles 1 hard 0 soft 0.45 temp 1 loss 6.09 helix 1.42 pae 0.51 i_pae 0.57 con 2.50 i_con 3.73 plddt 0.61 ptm 0.80 i_ptm 0.31 rg -0.15\n",
            "26 models [4] recycles 1 hard 0 soft 0.47 temp 1 loss 6.34 helix 1.48 pae 0.56 i_pae 0.63 con 2.59 i_con 3.77 plddt 0.55 ptm 0.78 i_ptm 0.25 rg 0.16\n",
            "27 models [2] recycles 1 hard 0 soft 0.49 temp 1 loss 5.64 helix 1.51 pae 0.40 i_pae 0.44 con 2.50 i_con 3.30 plddt 0.68 ptm 0.82 i_ptm 0.47 rg 0.11\n",
            "28 models [2] recycles 1 hard 0 soft 0.50 temp 1 loss 5.38 helix 1.53 pae 0.36 i_pae 0.39 con 2.38 i_con 3.17 plddt 0.71 ptm 0.84 i_ptm 0.52 rg 0.16\n",
            "29 models [2] recycles 1 hard 0 soft 0.52 temp 1 loss 5.20 helix 1.60 pae 0.31 i_pae 0.33 con 2.38 i_con 2.96 plddt 0.74 ptm 0.86 i_ptm 0.61 rg 0.46\n",
            "30 models [2] recycles 1 hard 0 soft 0.54 temp 1 loss 5.57 helix 1.52 pae 0.38 i_pae 0.42 con 2.43 i_con 3.25 plddt 0.70 ptm 0.83 i_ptm 0.49 rg 0.35\n",
            "31 models [3] recycles 1 hard 0 soft 0.56 temp 1 loss 5.07 helix 1.52 pae 0.28 i_pae 0.30 con 2.41 i_con 2.77 plddt 0.75 ptm 0.87 i_ptm 0.68 rg 0.53\n",
            "32 models [0] recycles 1 hard 0 soft 0.58 temp 1 loss 5.41 helix 1.48 pae 0.31 i_pae 0.33 con 2.48 i_con 2.98 plddt 0.71 ptm 0.86 i_ptm 0.60 rg 0.64\n",
            "33 models [3] recycles 1 hard 0 soft 0.59 temp 1 loss 4.86 helix 1.59 pae 0.25 i_pae 0.28 con 2.30 i_con 2.72 plddt 0.78 ptm 0.88 i_ptm 0.71 rg 0.52\n",
            "34 models [0] recycles 1 hard 0 soft 0.61 temp 1 loss 4.79 helix 1.83 pae 0.27 i_pae 0.29 con 2.20 i_con 2.82 plddt 0.77 ptm 0.86 i_ptm 0.65 rg 0.48\n",
            "35 models [2] recycles 1 hard 0 soft 0.63 temp 1 loss 4.63 helix 1.79 pae 0.25 i_pae 0.27 con 2.22 i_con 2.64 plddt 0.79 ptm 0.87 i_ptm 0.71 rg 0.51\n",
            "36 models [3] recycles 1 hard 0 soft 0.65 temp 1 loss 4.67 helix 1.65 pae 0.24 i_pae 0.26 con 2.24 i_con 2.59 plddt 0.79 ptm 0.88 i_ptm 0.74 rg 0.60\n",
            "37 models [0] recycles 1 hard 0 soft 0.67 temp 1 loss 4.45 helix 2.03 pae 0.23 i_pae 0.25 con 2.13 i_con 2.56 plddt 0.81 ptm 0.88 i_ptm 0.73 rg 0.76\n",
            "38 models [2] recycles 1 hard 0 soft 0.68 temp 1 loss 4.57 helix 1.79 pae 0.25 i_pae 0.27 con 2.18 i_con 2.63 plddt 0.80 ptm 0.88 i_ptm 0.71 rg 0.46\n",
            "39 models [2] recycles 1 hard 0 soft 0.70 temp 1 loss 4.43 helix 1.78 pae 0.23 i_pae 0.24 con 2.13 i_con 2.51 plddt 0.82 ptm 0.89 i_ptm 0.75 rg 0.61\n",
            "40 models [1] recycles 1 hard 0 soft 0.72 temp 1 loss 5.43 helix 1.46 pae 0.35 i_pae 0.38 con 2.39 i_con 3.06 plddt 0.70 ptm 0.85 i_ptm 0.54 rg 0.62\n",
            "41 models [0] recycles 1 hard 0 soft 0.74 temp 1 loss 5.68 helix 1.61 pae 0.49 i_pae 0.56 con 2.30 i_con 3.67 plddt 0.56 ptm 0.79 i_ptm 0.31 rg -0.48\n",
            "42 models [0] recycles 1 hard 0 soft 0.76 temp 1 loss 5.91 helix 1.51 pae 0.55 i_pae 0.62 con 2.34 i_con 3.81 plddt 0.60 ptm 0.78 i_ptm 0.25 rg -0.51\n",
            "43 models [3] recycles 1 hard 0 soft 0.77 temp 1 loss 4.97 helix 1.70 pae 0.29 i_pae 0.32 con 2.20 i_con 2.92 plddt 0.76 ptm 0.86 i_ptm 0.62 rg 0.53\n",
            "44 models [2] recycles 1 hard 0 soft 0.79 temp 1 loss 5.59 helix 1.74 pae 0.51 i_pae 0.59 con 2.20 i_con 3.68 plddt 0.62 ptm 0.79 i_ptm 0.27 rg -0.37\n",
            "45 models [2] recycles 1 hard 0 soft 0.81 temp 1 loss 4.28 helix 2.06 pae 0.23 i_pae 0.26 con 2.03 i_con 2.56 plddt 0.82 ptm 0.88 i_ptm 0.72 rg 0.54\n",
            "46 models [1] recycles 1 hard 0 soft 0.83 temp 1 loss 5.85 helix 1.43 pae 0.44 i_pae 0.49 con 2.46 i_con 3.39 plddt 0.63 ptm 0.82 i_ptm 0.41 rg 0.45\n",
            "47 models [2] recycles 1 hard 0 soft 0.85 temp 1 loss 4.51 helix 1.82 pae 0.26 i_pae 0.28 con 2.09 i_con 2.66 plddt 0.80 ptm 0.87 i_ptm 0.69 rg 0.46\n",
            "48 models [2] recycles 1 hard 0 soft 0.86 temp 1 loss 4.67 helix 1.82 pae 0.26 i_pae 0.29 con 2.23 i_con 2.68 plddt 0.78 ptm 0.87 i_ptm 0.69 rg 0.46\n",
            "49 models [2] recycles 1 hard 0 soft 0.88 temp 1 loss 3.79 helix 2.31 pae 0.19 i_pae 0.20 con 1.97 i_con 2.20 plddt 0.86 ptm 0.90 i_ptm 0.82 rg 0.66\n",
            "50 models [0] recycles 1 hard 0 soft 0.90 temp 1 loss 5.96 helix 1.57 pae 0.51 i_pae 0.58 con 2.31 i_con 3.75 plddt 0.59 ptm 0.79 i_ptm 0.28 rg 0.12\n",
            "Initial trajectory pLDDT good, continuing: 0.86\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [0] recycles 1 hard 0 soft 0.04 temp 1 loss 6.20 helix 1.40 pae 0.44 i_pae 0.47 con 2.87 i_con 3.39 plddt 0.58 ptm 0.82 i_ptm 0.43 rg 0.23\n",
            "52 models [3] recycles 1 hard 0 soft 0.08 temp 1 loss 5.03 helix 1.66 pae 0.28 i_pae 0.30 con 2.51 i_con 2.71 plddt 0.73 ptm 0.88 i_ptm 0.70 rg 0.43\n",
            "53 models [0] recycles 1 hard 0 soft 0.12 temp 1 loss 4.15 helix 1.95 pae 0.21 i_pae 0.22 con 2.02 i_con 2.42 plddt 0.82 ptm 0.88 i_ptm 0.75 rg 0.52\n",
            "54 models [3] recycles 1 hard 0 soft 0.16 temp 1 loss 3.85 helix 2.14 pae 0.19 i_pae 0.20 con 1.99 i_con 2.23 plddt 0.85 ptm 0.90 i_ptm 0.81 rg 0.50\n",
            "55 models [0] recycles 1 hard 0 soft 0.20 temp 1 loss 3.98 helix 2.10 pae 0.20 i_pae 0.22 con 1.96 i_con 2.36 plddt 0.84 ptm 0.89 i_ptm 0.77 rg 0.50\n",
            "56 models [2] recycles 1 hard 0 soft 0.24 temp 1 loss 5.39 helix 1.91 pae 0.49 i_pae 0.57 con 2.08 i_con 3.62 plddt 0.67 ptm 0.79 i_ptm 0.28 rg -0.21\n",
            "57 models [4] recycles 1 hard 0 soft 0.28 temp 1 loss 3.87 helix 2.20 pae 0.20 i_pae 0.22 con 1.92 i_con 2.30 plddt 0.84 ptm 0.90 i_ptm 0.80 rg 0.58\n",
            "58 models [1] recycles 1 hard 0 soft 0.32 temp 1 loss 3.74 helix 2.21 pae 0.19 i_pae 0.20 con 1.88 i_con 2.24 plddt 0.84 ptm 0.90 i_ptm 0.80 rg 0.54\n",
            "59 models [1] recycles 1 hard 0 soft 0.36 temp 1 loss 3.93 helix 2.14 pae 0.20 i_pae 0.22 con 1.91 i_con 2.36 plddt 0.83 ptm 0.89 i_ptm 0.77 rg 0.54\n",
            "60 models [1] recycles 1 hard 0 soft 0.40 temp 1 loss 3.85 helix 2.17 pae 0.20 i_pae 0.21 con 1.90 i_con 2.30 plddt 0.84 ptm 0.90 i_ptm 0.79 rg 0.57\n",
            "61 models [2] recycles 1 hard 0 soft 0.44 temp 1 loss 4.06 helix 2.07 pae 0.21 i_pae 0.22 con 2.04 i_con 2.33 plddt 0.84 ptm 0.89 i_ptm 0.78 rg 0.60\n",
            "62 models [1] recycles 1 hard 0 soft 0.48 temp 1 loss 3.80 helix 2.28 pae 0.19 i_pae 0.20 con 1.93 i_con 2.24 plddt 0.85 ptm 0.90 i_ptm 0.80 rg 0.61\n",
            "63 models [2] recycles 1 hard 0 soft 0.52 temp 1 loss 3.83 helix 2.28 pae 0.20 i_pae 0.22 con 1.92 i_con 2.30 plddt 0.85 ptm 0.89 i_ptm 0.78 rg 0.54\n",
            "64 models [1] recycles 1 hard 0 soft 0.56 temp 1 loss 3.79 helix 2.20 pae 0.19 i_pae 0.20 con 1.92 i_con 2.25 plddt 0.84 ptm 0.90 i_ptm 0.79 rg 0.52\n",
            "65 models [3] recycles 1 hard 0 soft 0.60 temp 1 loss 3.78 helix 2.27 pae 0.20 i_pae 0.21 con 1.91 i_con 2.26 plddt 0.85 ptm 0.89 i_ptm 0.80 rg 0.56\n",
            "66 models [2] recycles 1 hard 0 soft 0.64 temp 1 loss 3.75 helix 2.30 pae 0.19 i_pae 0.21 con 1.92 i_con 2.22 plddt 0.86 ptm 0.89 i_ptm 0.80 rg 0.61\n",
            "67 models [1] recycles 1 hard 0 soft 0.68 temp 1 loss 3.66 helix 2.35 pae 0.18 i_pae 0.20 con 1.90 i_con 2.16 plddt 0.85 ptm 0.91 i_ptm 0.82 rg 0.65\n",
            "68 models [3] recycles 1 hard 0 soft 0.72 temp 1 loss 4.04 helix 2.17 pae 0.21 i_pae 0.22 con 1.97 i_con 2.39 plddt 0.84 ptm 0.90 i_ptm 0.78 rg 0.65\n",
            "69 models [1] recycles 1 hard 0 soft 0.76 temp 1 loss 5.21 helix 2.24 pae 0.48 i_pae 0.56 con 1.92 i_con 3.59 plddt 0.69 ptm 0.80 i_ptm 0.31 rg 0.19\n",
            "70 models [1] recycles 1 hard 0 soft 0.80 temp 1 loss 4.32 helix 2.22 pae 0.25 i_pae 0.27 con 1.97 i_con 2.71 plddt 0.79 ptm 0.88 i_ptm 0.69 rg 0.47\n",
            "71 models [0] recycles 1 hard 0 soft 0.84 temp 1 loss 4.59 helix 1.99 pae 0.29 i_pae 0.32 con 2.04 i_con 2.85 plddt 0.74 ptm 0.85 i_ptm 0.60 rg 0.35\n",
            "72 models [4] recycles 1 hard 0 soft 0.88 temp 1 loss 5.71 helix 1.88 pae 0.53 i_pae 0.62 con 2.20 i_con 3.75 plddt 0.61 ptm 0.78 i_ptm 0.24 rg -0.10\n",
            "73 models [4] recycles 1 hard 0 soft 0.92 temp 1 loss 4.30 helix 2.13 pae 0.25 i_pae 0.27 con 2.00 i_con 2.61 plddt 0.80 ptm 0.87 i_ptm 0.70 rg 0.54\n",
            "74 models [4] recycles 1 hard 0 soft 0.96 temp 1 loss 5.99 helix 1.57 pae 0.54 i_pae 0.62 con 2.44 i_con 3.75 plddt 0.56 ptm 0.78 i_ptm 0.25 rg -0.29\n",
            "75 models [4] recycles 1 hard 0 soft 1 temp 1 loss 6.17 helix 1.54 pae 0.55 i_pae 0.62 con 2.55 i_con 3.79 plddt 0.54 ptm 0.79 i_ptm 0.26 rg -0.23\n",
            "Optimised logit trajectory pLDDT: 0.85\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [4] recycles 1 hard 0 soft 1 temp 0.96 loss 5.57 helix 1.86 pae 0.49 i_pae 0.56 con 2.20 i_con 3.61 plddt 0.63 ptm 0.80 i_ptm 0.30 rg 0.01\n",
            "77 models [2] recycles 1 hard 0 soft 1 temp 0.91 loss 4.87 helix 1.94 pae 0.33 i_pae 0.38 con 2.11 i_con 3.06 plddt 0.73 ptm 0.84 i_ptm 0.54 rg 0.20\n",
            "78 models [2] recycles 1 hard 0 soft 1 temp 0.87 loss 6.47 helix 1.62 pae 0.55 i_pae 0.62 con 2.96 i_con 3.82 plddt 0.50 ptm 0.79 i_ptm 0.26 rg -0.65\n",
            "79 models [1] recycles 1 hard 0 soft 1 temp 0.83 loss 6.78 helix 1.50 pae 0.62 i_pae 0.70 con 2.76 i_con 4.05 plddt 0.51 ptm 0.78 i_ptm 0.19 rg 0.06\n",
            "80 models [3] recycles 1 hard 0 soft 1 temp 0.79 loss 3.99 helix 2.20 pae 0.21 i_pae 0.23 con 1.96 i_con 2.42 plddt 0.83 ptm 0.89 i_ptm 0.77 rg 0.45\n",
            "81 models [1] recycles 1 hard 0 soft 1 temp 0.75 loss 6.00 helix 1.69 pae 0.53 i_pae 0.60 con 2.33 i_con 3.78 plddt 0.54 ptm 0.79 i_ptm 0.28 rg 0.17\n",
            "82 models [1] recycles 1 hard 0 soft 1 temp 0.72 loss 6.01 helix 1.69 pae 0.57 i_pae 0.65 con 2.31 i_con 3.93 plddt 0.57 ptm 0.78 i_ptm 0.22 rg -0.34\n",
            "83 models [2] recycles 1 hard 0 soft 1 temp 0.68 loss 5.60 helix 1.83 pae 0.51 i_pae 0.58 con 2.24 i_con 3.68 plddt 0.62 ptm 0.79 i_ptm 0.27 rg -0.34\n",
            "84 models [2] recycles 1 hard 0 soft 1 temp 0.64 loss 4.32 helix 2.08 pae 0.25 i_pae 0.28 con 2.03 i_con 2.64 plddt 0.80 ptm 0.87 i_ptm 0.70 rg 0.35\n",
            "85 models [3] recycles 1 hard 0 soft 1 temp 0.61 loss 3.94 helix 2.14 pae 0.21 i_pae 0.22 con 1.96 i_con 2.34 plddt 0.83 ptm 0.90 i_ptm 0.79 rg 0.50\n",
            "86 models [3] recycles 1 hard 0 soft 1 temp 0.58 loss 5.41 helix 1.95 pae 0.49 i_pae 0.58 con 2.07 i_con 3.67 plddt 0.60 ptm 0.79 i_ptm 0.27 rg -0.26\n",
            "87 models [4] recycles 1 hard 0 soft 1 temp 0.54 loss 5.38 helix 2.06 pae 0.52 i_pae 0.61 con 1.97 i_con 3.74 plddt 0.65 ptm 0.78 i_ptm 0.24 rg -0.17\n",
            "88 models [3] recycles 1 hard 0 soft 1 temp 0.51 loss 4.10 helix 2.04 pae 0.22 i_pae 0.23 con 1.99 i_con 2.42 plddt 0.82 ptm 0.89 i_ptm 0.77 rg 0.56\n",
            "89 models [3] recycles 1 hard 0 soft 1 temp 0.48 loss 3.92 helix 2.27 pae 0.21 i_pae 0.22 con 1.96 i_con 2.37 plddt 0.84 ptm 0.89 i_ptm 0.78 rg 0.49\n",
            "90 models [2] recycles 1 hard 0 soft 1 temp 0.45 loss 4.85 helix 2.05 pae 0.34 i_pae 0.39 con 2.09 i_con 3.12 plddt 0.75 ptm 0.83 i_ptm 0.51 rg 0.09\n",
            "91 models [1] recycles 1 hard 0 soft 1 temp 0.42 loss 7.56 helix 1.49 pae 0.59 i_pae 0.64 con 3.78 i_con 3.90 plddt 0.41 ptm 0.79 i_ptm 0.27 rg -0.23\n",
            "92 models [3] recycles 1 hard 0 soft 1 temp 0.39 loss 4.09 helix 2.06 pae 0.22 i_pae 0.23 con 1.99 i_con 2.42 plddt 0.82 ptm 0.89 i_ptm 0.77 rg 0.52\n",
            "93 models [1] recycles 1 hard 0 soft 1 temp 0.37 loss 5.54 helix 1.83 pae 0.49 i_pae 0.56 con 2.17 i_con 3.68 plddt 0.62 ptm 0.80 i_ptm 0.30 rg -0.28\n",
            "94 models [3] recycles 1 hard 0 soft 1 temp 0.34 loss 5.18 helix 2.07 pae 0.47 i_pae 0.55 con 1.96 i_con 3.60 plddt 0.67 ptm 0.80 i_ptm 0.30 rg -0.26\n",
            "95 models [2] recycles 1 hard 0 soft 1 temp 0.32 loss 5.60 helix 1.75 pae 0.45 i_pae 0.51 con 2.32 i_con 3.54 plddt 0.66 ptm 0.81 i_ptm 0.37 rg -0.11\n",
            "96 models [4] recycles 1 hard 0 soft 1 temp 0.29 loss 5.56 helix 1.82 pae 0.52 i_pae 0.61 con 2.13 i_con 3.75 plddt 0.60 ptm 0.78 i_ptm 0.25 rg -0.41\n",
            "97 models [0] recycles 1 hard 0 soft 1 temp 0.27 loss 5.66 helix 2.07 pae 0.52 i_pae 0.60 con 2.21 i_con 3.78 plddt 0.60 ptm 0.78 i_ptm 0.26 rg -0.17\n",
            "98 models [4] recycles 1 hard 0 soft 1 temp 0.25 loss 5.27 helix 2.03 pae 0.48 i_pae 0.56 con 2.01 i_con 3.59 plddt 0.67 ptm 0.79 i_ptm 0.29 rg -0.13\n",
            "99 models [1] recycles 1 hard 0 soft 1 temp 0.23 loss 5.40 helix 1.95 pae 0.50 i_pae 0.58 con 1.98 i_con 3.72 plddt 0.60 ptm 0.79 i_ptm 0.27 rg -0.18\n",
            "100 models [3] recycles 1 hard 0 soft 1 temp 0.21 loss 4.22 helix 2.05 pae 0.24 i_pae 0.26 con 1.97 i_con 2.61 plddt 0.82 ptm 0.88 i_ptm 0.72 rg 0.35\n",
            "101 models [4] recycles 1 hard 0 soft 1 temp 0.19 loss 6.46 helix 1.55 pae 0.56 i_pae 0.62 con 2.80 i_con 3.81 plddt 0.51 ptm 0.79 i_ptm 0.26 rg -0.21\n",
            "102 models [1] recycles 1 hard 0 soft 1 temp 0.17 loss 7.28 helix 1.69 pae 0.59 i_pae 0.64 con 3.58 i_con 3.95 plddt 0.42 ptm 0.79 i_ptm 0.26 rg -0.46\n",
            "103 models [0] recycles 1 hard 0 soft 1 temp 0.15 loss 7.27 helix 1.60 pae 0.60 i_pae 0.66 con 3.45 i_con 4.05 plddt 0.44 ptm 0.78 i_ptm 0.23 rg -0.52\n",
            "104 models [0] recycles 1 hard 0 soft 1 temp 0.14 loss 7.32 helix 1.63 pae 0.60 i_pae 0.65 con 3.53 i_con 4.02 plddt 0.43 ptm 0.78 i_ptm 0.25 rg -0.45\n",
            "105 models [2] recycles 1 hard 0 soft 1 temp 0.12 loss 5.16 helix 1.89 pae 0.39 i_pae 0.45 con 2.12 i_con 3.33 plddt 0.73 ptm 0.82 i_ptm 0.44 rg 0.03\n",
            "106 models [1] recycles 1 hard 0 soft 1 temp 0.11 loss 7.14 helix 1.64 pae 0.60 i_pae 0.66 con 3.39 i_con 3.97 plddt 0.44 ptm 0.79 i_ptm 0.24 rg -0.41\n",
            "107 models [1] recycles 1 hard 0 soft 1 temp 0.09 loss 6.88 helix 1.62 pae 0.54 i_pae 0.59 con 3.29 i_con 3.81 plddt 0.48 ptm 0.80 i_ptm 0.29 rg -0.34\n",
            "108 models [1] recycles 1 hard 0 soft 1 temp 0.08 loss 6.64 helix 1.70 pae 0.45 i_pae 0.49 con 3.36 i_con 3.48 plddt 0.53 ptm 0.83 i_ptm 0.43 rg 0.02\n",
            "109 models [2] recycles 1 hard 0 soft 1 temp 0.07 loss 6.57 helix 1.78 pae 0.51 i_pae 0.56 con 3.11 i_con 3.73 plddt 0.53 ptm 0.80 i_ptm 0.33 rg -0.27\n",
            "110 models [2] recycles 1 hard 0 soft 1 temp 0.06 loss 6.53 helix 1.69 pae 0.51 i_pae 0.56 con 3.10 i_con 3.73 plddt 0.54 ptm 0.80 i_ptm 0.33 rg -0.41\n",
            "111 models [0] recycles 1 hard 0 soft 1 temp 0.05 loss 6.69 helix 1.72 pae 0.53 i_pae 0.59 con 3.13 i_con 3.82 plddt 0.50 ptm 0.79 i_ptm 0.30 rg -0.37\n",
            "112 models [1] recycles 1 hard 0 soft 1 temp 0.04 loss 6.94 helix 1.69 pae 0.59 i_pae 0.66 con 3.19 i_con 4.00 plddt 0.47 ptm 0.79 i_ptm 0.23 rg -0.43\n",
            "113 models [0] recycles 1 hard 0 soft 1 temp 0.03 loss 7.25 helix 1.64 pae 0.60 i_pae 0.66 con 3.44 i_con 4.03 plddt 0.46 ptm 0.78 i_ptm 0.23 rg -0.42\n",
            "114 models [1] recycles 1 hard 0 soft 1 temp 0.03 loss 6.94 helix 1.71 pae 0.59 i_pae 0.65 con 3.16 i_con 4.02 plddt 0.48 ptm 0.79 i_ptm 0.23 rg -0.38\n",
            "115 models [4] recycles 1 hard 0 soft 1 temp 0.02 loss 6.48 helix 1.62 pae 0.48 i_pae 0.53 con 3.08 i_con 3.62 plddt 0.54 ptm 0.81 i_ptm 0.37 rg -0.20\n",
            "116 models [2] recycles 1 hard 0 soft 1 temp 0.02 loss 7.15 helix 1.67 pae 0.57 i_pae 0.62 con 3.52 i_con 3.88 plddt 0.46 ptm 0.79 i_ptm 0.27 rg -0.44\n",
            "117 models [4] recycles 1 hard 0 soft 1 temp 0.01 loss 4.68 helix 1.97 pae 0.28 i_pae 0.31 con 2.16 i_con 2.87 plddt 0.77 ptm 0.86 i_ptm 0.64 rg 0.20\n",
            "118 models [0] recycles 1 hard 0 soft 1 temp 0.01 loss 7.08 helix 1.72 pae 0.58 i_pae 0.64 con 3.34 i_con 3.99 plddt 0.46 ptm 0.78 i_ptm 0.24 rg -0.38\n",
            "119 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 4.44 helix 1.94 pae 0.25 i_pae 0.28 con 2.09 i_con 2.72 plddt 0.79 ptm 0.87 i_ptm 0.69 rg 0.17\n",
            "120 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 5.36 helix 1.85 pae 0.40 i_pae 0.46 con 2.29 i_con 3.38 plddt 0.69 ptm 0.82 i_ptm 0.43 rg -0.06\n",
            "Softmax trajectory pLDDT good, continuing: 0.84\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 4.55 helix 1.97 pae 0.26 i_pae 0.28 con 2.14 i_con 2.77 plddt 0.75 ptm 0.88 i_ptm 0.68 rg 0.20\n",
            "122 models [4] recycles 1 hard 1 soft 1 temp 0.01 loss 5.44 helix 1.77 pae 0.35 i_pae 0.39 con 2.48 i_con 3.22 plddt 0.64 ptm 0.84 i_ptm 0.52 rg 0.09\n",
            "123 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 6.73 helix 1.74 pae 0.56 i_pae 0.63 con 3.04 i_con 3.96 plddt 0.45 ptm 0.79 i_ptm 0.25 rg -0.42\n",
            "124 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 4.25 helix 2.05 pae 0.23 i_pae 0.25 con 2.05 i_con 2.58 plddt 0.79 ptm 0.89 i_ptm 0.74 rg 0.28\n",
            "125 models [4] recycles 1 hard 1 soft 1 temp 0.01 loss 6.92 helix 1.64 pae 0.52 i_pae 0.57 con 3.41 i_con 3.76 plddt 0.44 ptm 0.81 i_ptm 0.33 rg -0.36\n",
            "One-hot trajectory pLDDT good, continuing: 0.79\n",
            "Stage 4: PSSM Semigreedy Optimisation\n",
            "Running semigreedy optimization...\n",
            "126 models [0] recycles 1 hard 1 soft 0 temp 1 loss 7.00 helix 1.84 pae 0.58 i_pae 0.65 con 3.22 i_con 4.01 plddt 0.43 ptm 0.78 i_ptm 0.24 rg -0.23\n",
            "127 models [3] recycles 1 hard 1 soft 0 temp 1 loss 4.52 helix 1.97 pae 0.25 i_pae 0.27 con 2.15 i_con 2.65 plddt 0.76 ptm 0.88 i_ptm 0.72 rg 0.50\n",
            "128 models [1] recycles 1 hard 1 soft 0 temp 1 loss 5.25 helix 1.68 pae 0.31 i_pae 0.35 con 2.33 i_con 3.08 plddt 0.69 ptm 0.86 i_ptm 0.57 rg 0.40\n",
            "129 models [3] recycles 1 hard 1 soft 0 temp 1 loss 5.31 helix 1.62 pae 0.32 i_pae 0.35 con 2.41 i_con 3.03 plddt 0.71 ptm 0.86 i_ptm 0.60 rg 0.47\n",
            "130 models [2] recycles 1 hard 1 soft 0 temp 1 loss 5.33 helix 1.72 pae 0.34 i_pae 0.38 con 2.37 i_con 3.13 plddt 0.70 ptm 0.85 i_ptm 0.56 rg 0.44\n",
            "131 models [3] recycles 1 hard 1 soft 0 temp 1 loss 4.96 helix 1.65 pae 0.27 i_pae 0.29 con 2.35 i_con 2.80 plddt 0.75 ptm 0.88 i_ptm 0.70 rg 0.44\n",
            "132 models [2] recycles 1 hard 1 soft 0 temp 1 loss 5.24 helix 1.65 pae 0.31 i_pae 0.35 con 2.36 i_con 3.01 plddt 0.72 ptm 0.86 i_ptm 0.60 rg 0.52\n",
            "133 models [0] recycles 1 hard 1 soft 0 temp 1 loss 4.90 helix 1.96 pae 0.31 i_pae 0.34 con 2.11 i_con 3.05 plddt 0.71 ptm 0.85 i_ptm 0.57 rg 0.42\n",
            "134 models [2] recycles 1 hard 1 soft 0 temp 1 loss 5.66 helix 1.68 pae 0.41 i_pae 0.46 con 2.47 i_con 3.42 plddt 0.65 ptm 0.82 i_ptm 0.43 rg -0.00\n",
            "135 models [0] recycles 1 hard 1 soft 0 temp 1 loss 5.15 helix 1.88 pae 0.35 i_pae 0.39 con 2.16 i_con 3.22 plddt 0.68 ptm 0.83 i_ptm 0.49 rg 0.33\n",
            "136 models [4] recycles 1 hard 1 soft 0 temp 1 loss 5.77 helix 1.64 pae 0.43 i_pae 0.48 con 2.53 i_con 3.48 plddt 0.59 ptm 0.82 i_ptm 0.40 rg -0.12\n",
            "137 models [3] recycles 1 hard 1 soft 0 temp 1 loss 5.69 helix 1.64 pae 0.36 i_pae 0.40 con 2.63 i_con 3.21 plddt 0.65 ptm 0.85 i_ptm 0.53 rg 0.34\n",
            "138 models [3] recycles 1 hard 1 soft 0 temp 1 loss 5.74 helix 1.64 pae 0.38 i_pae 0.42 con 2.68 i_con 3.28 plddt 0.64 ptm 0.84 i_ptm 0.51 rg 0.08\n",
            "139 models [1] recycles 1 hard 1 soft 0 temp 1 loss 5.64 helix 1.75 pae 0.41 i_pae 0.46 con 2.40 i_con 3.44 plddt 0.61 ptm 0.83 i_ptm 0.44 rg 0.15\n",
            "140 models [0] recycles 1 hard 1 soft 0 temp 1 loss 5.39 helix 1.81 pae 0.36 i_pae 0.40 con 2.37 i_con 3.24 plddt 0.66 ptm 0.84 i_ptm 0.49 rg 0.31\n",
            "Trajectory successful, final pLDDT: 0.76\n",
            "Starting trajectory took: 0 hours, 5 minutes, 30 seconds\n",
            "\n",
            "Fixing interface residues: B3,B5,B6,B7,B8,B9,B10,B25,B32,B35,B36,B37,B39,B40,B43,B46,B47\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s647883_mpnn1, skipping interface scoring\n",
            "No accepted MPNN designs found for this trajectory.\n",
            "Design and validation of trajectory 6ARU_l48_s647883 took: 0 hours, 1 minutes, 10 seconds\n",
            "Starting trajectory: 6ARU_l48_s645679\n",
            "Stage 1: Test Logits\n",
            "1 models [0] recycles 1 hard 0 soft 0.02 temp 1 loss 11.22 helix 1.98 pae 0.80 i_pae 0.83 con 4.74 i_con 4.54 plddt 0.27 ptm 0.76 i_ptm 0.12 rg 6.71\n",
            "2 models [1] recycles 1 hard 0 soft 0.04 temp 1 loss 10.22 helix 2.06 pae 0.78 i_pae 0.81 con 4.83 i_con 4.48 plddt 0.29 ptm 0.77 i_ptm 0.14 rg 3.43\n",
            "3 models [1] recycles 1 hard 0 soft 0.05 temp 1 loss 9.33 helix 1.56 pae 0.71 i_pae 0.73 con 4.70 i_con 4.25 plddt 0.33 ptm 0.79 i_ptm 0.21 rg 1.28\n",
            "4 models [1] recycles 1 hard 0 soft 0.07 temp 1 loss 10.09 helix 1.24 pae 0.68 i_pae 0.71 con 4.46 i_con 4.20 plddt 0.37 ptm 0.79 i_ptm 0.23 rg 4.50\n",
            "5 models [3] recycles 1 hard 0 soft 0.09 temp 1 loss 8.76 helix 1.62 pae 0.67 i_pae 0.69 con 4.24 i_con 4.07 plddt 0.30 ptm 0.79 i_ptm 0.23 rg 1.62\n",
            "6 models [4] recycles 1 hard 0 soft 0.11 temp 1 loss 8.58 helix 1.08 pae 0.68 i_pae 0.72 con 4.22 i_con 4.10 plddt 0.36 ptm 0.78 i_ptm 0.20 rg 0.45\n",
            "7 models [2] recycles 1 hard 0 soft 0.13 temp 1 loss 7.99 helix 1.14 pae 0.64 i_pae 0.67 con 4.00 i_con 4.02 plddt 0.38 ptm 0.78 i_ptm 0.25 rg -0.36\n",
            "8 models [1] recycles 1 hard 0 soft 0.14 temp 1 loss 7.35 helix 1.04 pae 0.61 i_pae 0.67 con 3.30 i_con 4.05 plddt 0.46 ptm 0.79 i_ptm 0.24 rg -0.30\n",
            "9 models [4] recycles 1 hard 0 soft 0.16 temp 1 loss 7.09 helix 1.13 pae 0.60 i_pae 0.66 con 3.26 i_con 3.96 plddt 0.45 ptm 0.78 i_ptm 0.25 rg -0.62\n",
            "10 models [2] recycles 1 hard 0 soft 0.18 temp 1 loss 6.34 helix 1.26 pae 0.51 i_pae 0.58 con 2.52 i_con 3.76 plddt 0.61 ptm 0.79 i_ptm 0.30 rg 0.34\n",
            "11 models [3] recycles 1 hard 0 soft 0.20 temp 1 loss 6.32 helix 1.25 pae 0.48 i_pae 0.53 con 2.67 i_con 3.57 plddt 0.59 ptm 0.81 i_ptm 0.37 rg 0.43\n",
            "12 models [0] recycles 1 hard 0 soft 0.22 temp 1 loss 6.26 helix 1.26 pae 0.49 i_pae 0.55 con 2.61 i_con 3.68 plddt 0.60 ptm 0.80 i_ptm 0.33 rg 0.08\n",
            "13 models [3] recycles 1 hard 0 soft 0.23 temp 1 loss 6.29 helix 1.24 pae 0.44 i_pae 0.49 con 2.80 i_con 3.49 plddt 0.62 ptm 0.82 i_ptm 0.41 rg 0.25\n",
            "14 models [3] recycles 1 hard 0 soft 0.25 temp 1 loss 5.70 helix 1.34 pae 0.40 i_pae 0.45 con 2.33 i_con 3.38 plddt 0.69 ptm 0.82 i_ptm 0.44 rg 0.41\n",
            "15 models [3] recycles 1 hard 0 soft 0.27 temp 1 loss 5.17 helix 1.42 pae 0.30 i_pae 0.33 con 2.23 i_con 2.97 plddt 0.77 ptm 0.86 i_ptm 0.62 rg 0.64\n",
            "16 models [3] recycles 1 hard 0 soft 0.29 temp 1 loss 4.96 helix 1.54 pae 0.27 i_pae 0.30 con 2.07 i_con 2.92 plddt 0.79 ptm 0.86 i_ptm 0.63 rg 0.84\n",
            "17 models [3] recycles 1 hard 0 soft 0.31 temp 1 loss 4.46 helix 1.70 pae 0.22 i_pae 0.24 con 1.99 i_con 2.55 plddt 0.84 ptm 0.89 i_ptm 0.76 rg 1.00\n",
            "18 models [3] recycles 1 hard 0 soft 0.32 temp 1 loss 5.24 helix 1.47 pae 0.26 i_pae 0.29 con 2.40 i_con 2.82 plddt 0.78 ptm 0.87 i_ptm 0.68 rg 0.95\n",
            "19 models [1] recycles 1 hard 0 soft 0.34 temp 1 loss 4.47 helix 1.63 pae 0.21 i_pae 0.23 con 2.03 i_con 2.54 plddt 0.83 ptm 0.89 i_ptm 0.76 rg 0.85\n",
            "20 models [2] recycles 1 hard 0 soft 0.36 temp 1 loss 6.25 helix 1.41 pae 0.58 i_pae 0.68 con 2.34 i_con 4.07 plddt 0.58 ptm 0.78 i_ptm 0.22 rg -0.41\n",
            "21 models [4] recycles 1 hard 0 soft 0.38 temp 1 loss 5.29 helix 1.50 pae 0.32 i_pae 0.36 con 2.22 i_con 3.08 plddt 0.77 ptm 0.85 i_ptm 0.55 rg 0.78\n",
            "22 models [3] recycles 1 hard 0 soft 0.40 temp 1 loss 4.51 helix 1.59 pae 0.21 i_pae 0.23 con 2.09 i_con 2.50 plddt 0.84 ptm 0.89 i_ptm 0.75 rg 0.86\n",
            "23 models [3] recycles 1 hard 0 soft 0.41 temp 1 loss 3.98 helix 1.71 pae 0.18 i_pae 0.20 con 1.87 i_con 2.26 plddt 0.87 ptm 0.89 i_ptm 0.80 rg 0.83\n",
            "24 models [4] recycles 1 hard 0 soft 0.43 temp 1 loss 4.25 helix 1.74 pae 0.21 i_pae 0.23 con 1.87 i_con 2.54 plddt 0.86 ptm 0.89 i_ptm 0.74 rg 0.78\n",
            "25 models [2] recycles 1 hard 0 soft 0.45 temp 1 loss 3.95 helix 1.81 pae 0.18 i_pae 0.20 con 1.79 i_con 2.30 plddt 0.88 ptm 0.90 i_ptm 0.81 rg 0.96\n",
            "26 models [0] recycles 1 hard 0 soft 0.47 temp 1 loss 4.25 helix 1.89 pae 0.21 i_pae 0.23 con 1.87 i_con 2.54 plddt 0.84 ptm 0.89 i_ptm 0.74 rg 0.87\n",
            "27 models [1] recycles 1 hard 0 soft 0.49 temp 1 loss 6.08 helix 1.83 pae 0.43 i_pae 0.49 con 2.31 i_con 3.52 plddt 0.64 ptm 0.82 i_ptm 0.40 rg 1.72\n",
            "28 models [4] recycles 1 hard 0 soft 0.50 temp 1 loss 6.51 helix 1.43 pae 0.58 i_pae 0.66 con 2.72 i_con 3.96 plddt 0.51 ptm 0.78 i_ptm 0.25 rg -0.42\n",
            "29 models [0] recycles 1 hard 0 soft 0.52 temp 1 loss 4.35 helix 1.83 pae 0.25 i_pae 0.28 con 1.81 i_con 2.70 plddt 0.82 ptm 0.87 i_ptm 0.68 rg 0.76\n",
            "30 models [4] recycles 1 hard 0 soft 0.54 temp 1 loss 3.95 helix 1.96 pae 0.18 i_pae 0.19 con 1.83 i_con 2.30 plddt 0.88 ptm 0.90 i_ptm 0.81 rg 1.03\n",
            "31 models [3] recycles 1 hard 0 soft 0.56 temp 1 loss 4.21 helix 1.88 pae 0.22 i_pae 0.24 con 1.86 i_con 2.52 plddt 0.84 ptm 0.88 i_ptm 0.74 rg 0.85\n",
            "32 models [1] recycles 1 hard 0 soft 0.58 temp 1 loss 6.33 helix 1.70 pae 0.63 i_pae 0.74 con 2.15 i_con 4.26 plddt 0.57 ptm 0.77 i_ptm 0.18 rg 0.05\n",
            "33 models [0] recycles 1 hard 0 soft 0.59 temp 1 loss 4.62 helix 1.79 pae 0.25 i_pae 0.28 con 1.91 i_con 2.82 plddt 0.81 ptm 0.87 i_ptm 0.66 rg 0.86\n",
            "34 models [3] recycles 1 hard 0 soft 0.61 temp 1 loss 4.16 helix 1.98 pae 0.19 i_pae 0.21 con 1.93 i_con 2.42 plddt 0.85 ptm 0.90 i_ptm 0.79 rg 0.93\n",
            "35 models [4] recycles 1 hard 0 soft 0.63 temp 1 loss 4.12 helix 1.88 pae 0.20 i_pae 0.22 con 1.86 i_con 2.44 plddt 0.86 ptm 0.89 i_ptm 0.78 rg 0.85\n",
            "36 models [0] recycles 1 hard 0 soft 0.65 temp 1 loss 4.11 helix 1.91 pae 0.19 i_pae 0.21 con 1.90 i_con 2.40 plddt 0.85 ptm 0.90 i_ptm 0.78 rg 0.88\n",
            "37 models [2] recycles 1 hard 0 soft 0.67 temp 1 loss 3.84 helix 2.06 pae 0.17 i_pae 0.19 con 1.80 i_con 2.24 plddt 0.88 ptm 0.90 i_ptm 0.82 rg 1.04\n",
            "38 models [1] recycles 1 hard 0 soft 0.68 temp 1 loss 6.42 helix 1.66 pae 0.52 i_pae 0.58 con 2.49 i_con 3.81 plddt 0.56 ptm 0.80 i_ptm 0.31 rg 0.91\n",
            "39 models [1] recycles 1 hard 0 soft 0.70 temp 1 loss 6.63 helix 1.44 pae 0.57 i_pae 0.64 con 2.80 i_con 3.92 plddt 0.49 ptm 0.79 i_ptm 0.25 rg -0.16\n",
            "40 models [2] recycles 1 hard 0 soft 0.72 temp 1 loss 6.24 helix 1.61 pae 0.36 i_pae 0.38 con 2.63 i_con 3.15 plddt 0.67 ptm 0.84 i_ptm 0.56 rg 2.39\n",
            "41 models [0] recycles 1 hard 0 soft 0.74 temp 1 loss 6.32 helix 1.60 pae 0.58 i_pae 0.68 con 2.39 i_con 4.12 plddt 0.56 ptm 0.78 i_ptm 0.22 rg -0.31\n",
            "42 models [0] recycles 1 hard 0 soft 0.76 temp 1 loss 6.05 helix 1.70 pae 0.55 i_pae 0.64 con 2.28 i_con 3.99 plddt 0.58 ptm 0.78 i_ptm 0.23 rg -0.21\n",
            "43 models [1] recycles 1 hard 0 soft 0.77 temp 1 loss 6.58 helix 1.54 pae 0.55 i_pae 0.63 con 2.53 i_con 3.93 plddt 0.53 ptm 0.79 i_ptm 0.25 rg 0.74\n",
            "44 models [2] recycles 1 hard 0 soft 0.79 temp 1 loss 5.97 helix 1.62 pae 0.33 i_pae 0.35 con 2.58 i_con 3.03 plddt 0.70 ptm 0.85 i_ptm 0.59 rg 2.08\n",
            "45 models [4] recycles 1 hard 0 soft 0.81 temp 1 loss 6.43 helix 1.55 pae 0.62 i_pae 0.73 con 2.22 i_con 4.23 plddt 0.59 ptm 0.77 i_ptm 0.18 rg 0.15\n",
            "46 models [4] recycles 1 hard 0 soft 0.83 temp 1 loss 6.23 helix 1.64 pae 0.61 i_pae 0.72 con 2.08 i_con 4.17 plddt 0.63 ptm 0.77 i_ptm 0.18 rg 0.24\n",
            "47 models [3] recycles 1 hard 0 soft 0.85 temp 1 loss 6.20 helix 1.69 pae 0.63 i_pae 0.74 con 2.07 i_con 4.31 plddt 0.57 ptm 0.77 i_ptm 0.18 rg -0.27\n",
            "48 models [4] recycles 1 hard 0 soft 0.86 temp 1 loss 8.02 helix 1.18 pae 0.67 i_pae 0.70 con 4.06 i_con 4.03 plddt 0.33 ptm 0.78 i_ptm 0.22 rg -0.51\n",
            "49 models [2] recycles 1 hard 0 soft 0.88 temp 1 loss 6.75 helix 1.50 pae 0.55 i_pae 0.61 con 2.77 i_con 3.78 plddt 0.51 ptm 0.79 i_ptm 0.29 rg 0.95\n",
            "50 models [3] recycles 1 hard 0 soft 0.90 temp 1 loss 4.40 helix 1.85 pae 0.24 i_pae 0.26 con 1.84 i_con 2.72 plddt 0.83 ptm 0.88 i_ptm 0.70 rg 0.80\n",
            "Initial trajectory pLDDT good, continuing: 0.88\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [2] recycles 1 hard 0 soft 0.04 temp 1 loss 7.10 helix 3.22 pae 0.78 i_pae 0.80 con 4.16 i_con 3.69 plddt 0.23 ptm 0.17 i_ptm 0.17 rg -0.98\n",
            "52 models [0] recycles 1 hard 0 soft 0.08 temp 1 loss 8.04 helix 1.47 pae 0.62 i_pae 0.65 con 4.01 i_con 3.91 plddt 0.37 ptm 0.78 i_ptm 0.26 rg 0.50\n",
            "53 models [1] recycles 1 hard 0 soft 0.12 temp 1 loss 7.81 helix 1.52 pae 0.64 i_pae 0.67 con 3.98 i_con 3.93 plddt 0.34 ptm 0.79 i_ptm 0.22 rg -0.21\n",
            "54 models [3] recycles 1 hard 0 soft 0.16 temp 1 loss 8.21 helix 1.37 pae 0.66 i_pae 0.70 con 4.04 i_con 4.05 plddt 0.32 ptm 0.78 i_ptm 0.22 rg 0.29\n",
            "55 models [0] recycles 1 hard 0 soft 0.20 temp 1 loss 6.06 helix 1.75 pae 0.62 i_pae 0.72 con 2.08 i_con 4.21 plddt 0.58 ptm 0.77 i_ptm 0.20 rg -0.33\n",
            "56 models [4] recycles 1 hard 0 soft 0.24 temp 1 loss 8.07 helix 1.17 pae 0.62 i_pae 0.65 con 3.93 i_con 3.86 plddt 0.36 ptm 0.79 i_ptm 0.26 rg 0.72\n",
            "57 models [3] recycles 1 hard 0 soft 0.28 temp 1 loss 8.16 helix 1.43 pae 0.63 i_pae 0.66 con 3.90 i_con 3.93 plddt 0.38 ptm 0.79 i_ptm 0.24 rg 1.12\n",
            "58 models [0] recycles 1 hard 0 soft 0.32 temp 1 loss 5.89 helix 1.76 pae 0.59 i_pae 0.69 con 1.97 i_con 4.15 plddt 0.62 ptm 0.78 i_ptm 0.21 rg -0.25\n",
            "59 models [1] recycles 1 hard 0 soft 0.36 temp 1 loss 5.83 helix 1.86 pae 0.59 i_pae 0.70 con 1.86 i_con 4.13 plddt 0.63 ptm 0.78 i_ptm 0.21 rg 0.06\n",
            "60 models [3] recycles 1 hard 0 soft 0.40 temp 1 loss 4.13 helix 1.87 pae 0.19 i_pae 0.21 con 1.85 i_con 2.47 plddt 0.86 ptm 0.89 i_ptm 0.78 rg 0.83\n",
            "61 models [0] recycles 1 hard 0 soft 0.44 temp 1 loss 5.73 helix 1.85 pae 0.55 i_pae 0.65 con 1.84 i_con 4.04 plddt 0.65 ptm 0.78 i_ptm 0.23 rg 0.14\n",
            "62 models [1] recycles 1 hard 0 soft 0.48 temp 1 loss 5.54 helix 1.93 pae 0.54 i_pae 0.64 con 1.78 i_con 3.95 plddt 0.70 ptm 0.79 i_ptm 0.23 rg 0.15\n",
            "63 models [4] recycles 1 hard 0 soft 0.52 temp 1 loss 4.36 helix 1.79 pae 0.21 i_pae 0.24 con 1.97 i_con 2.56 plddt 0.84 ptm 0.89 i_ptm 0.75 rg 0.79\n",
            "64 models [3] recycles 1 hard 0 soft 0.56 temp 1 loss 4.24 helix 1.83 pae 0.21 i_pae 0.23 con 1.86 i_con 2.55 plddt 0.85 ptm 0.89 i_ptm 0.74 rg 0.84\n",
            "65 models [4] recycles 1 hard 0 soft 0.60 temp 1 loss 4.53 helix 1.87 pae 0.23 i_pae 0.26 con 1.92 i_con 2.73 plddt 0.83 ptm 0.88 i_ptm 0.68 rg 0.94\n",
            "66 models [1] recycles 1 hard 0 soft 0.64 temp 1 loss 4.24 helix 1.94 pae 0.22 i_pae 0.24 con 1.80 i_con 2.67 plddt 0.84 ptm 0.89 i_ptm 0.73 rg 0.71\n",
            "67 models [0] recycles 1 hard 0 soft 0.68 temp 1 loss 5.60 helix 1.94 pae 0.52 i_pae 0.62 con 1.84 i_con 3.95 plddt 0.66 ptm 0.78 i_ptm 0.25 rg 0.13\n",
            "68 models [4] recycles 1 hard 0 soft 0.72 temp 1 loss 4.02 helix 1.97 pae 0.19 i_pae 0.21 con 1.76 i_con 2.44 plddt 0.87 ptm 0.89 i_ptm 0.78 rg 0.93\n",
            "69 models [3] recycles 1 hard 0 soft 0.76 temp 1 loss 4.47 helix 1.80 pae 0.23 i_pae 0.26 con 1.87 i_con 2.76 plddt 0.84 ptm 0.87 i_ptm 0.68 rg 0.77\n",
            "70 models [3] recycles 1 hard 0 soft 0.80 temp 1 loss 4.01 helix 1.87 pae 0.18 i_pae 0.20 con 1.82 i_con 2.38 plddt 0.87 ptm 0.90 i_ptm 0.79 rg 0.87\n",
            "71 models [1] recycles 1 hard 0 soft 0.84 temp 1 loss 7.58 helix 1.25 pae 0.61 i_pae 0.65 con 3.70 i_con 3.95 plddt 0.41 ptm 0.79 i_ptm 0.25 rg -0.36\n",
            "72 models [3] recycles 1 hard 0 soft 0.88 temp 1 loss 4.03 helix 1.93 pae 0.18 i_pae 0.20 con 1.84 i_con 2.36 plddt 0.87 ptm 0.90 i_ptm 0.79 rg 0.99\n",
            "73 models [0] recycles 1 hard 0 soft 0.92 temp 1 loss 6.60 helix 1.45 pae 0.54 i_pae 0.60 con 2.90 i_con 3.89 plddt 0.50 ptm 0.79 i_ptm 0.29 rg -0.39\n",
            "74 models [0] recycles 1 hard 0 soft 0.96 temp 1 loss 4.35 helix 1.79 pae 0.20 i_pae 0.21 con 2.12 i_con 2.40 plddt 0.83 ptm 0.90 i_ptm 0.79 rg 0.79\n",
            "75 models [4] recycles 1 hard 0 soft 1 temp 1 loss 6.20 helix 1.48 pae 0.57 i_pae 0.66 con 2.39 i_con 3.99 plddt 0.57 ptm 0.78 i_ptm 0.23 rg -0.38\n",
            "Optimised logit trajectory pLDDT: 0.87\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [3] recycles 1 hard 0 soft 1 temp 0.96 loss 4.44 helix 1.81 pae 0.21 i_pae 0.23 con 2.04 i_con 2.55 plddt 0.84 ptm 0.89 i_ptm 0.75 rg 0.84\n",
            "77 models [4] recycles 1 hard 0 soft 1 temp 0.91 loss 6.02 helix 1.57 pae 0.56 i_pae 0.66 con 2.12 i_con 3.97 plddt 0.63 ptm 0.78 i_ptm 0.21 rg 0.09\n",
            "78 models [2] recycles 1 hard 0 soft 1 temp 0.87 loss 4.12 helix 1.86 pae 0.19 i_pae 0.21 con 1.91 i_con 2.38 plddt 0.86 ptm 0.89 i_ptm 0.80 rg 0.89\n",
            "79 models [2] recycles 1 hard 0 soft 1 temp 0.83 loss 3.93 helix 1.91 pae 0.18 i_pae 0.19 con 1.86 i_con 2.27 plddt 0.88 ptm 0.90 i_ptm 0.82 rg 0.88\n",
            "80 models [2] recycles 1 hard 0 soft 1 temp 0.79 loss 6.31 helix 1.53 pae 0.57 i_pae 0.65 con 2.48 i_con 3.98 plddt 0.55 ptm 0.78 i_ptm 0.24 rg -0.24\n",
            "81 models [4] recycles 1 hard 0 soft 1 temp 0.75 loss 5.89 helix 1.73 pae 0.55 i_pae 0.65 con 2.03 i_con 3.98 plddt 0.64 ptm 0.78 i_ptm 0.23 rg 0.11\n",
            "82 models [3] recycles 1 hard 0 soft 1 temp 0.72 loss 4.07 helix 1.87 pae 0.19 i_pae 0.21 con 1.84 i_con 2.43 plddt 0.86 ptm 0.89 i_ptm 0.78 rg 0.82\n",
            "83 models [0] recycles 1 hard 0 soft 1 temp 0.68 loss 5.59 helix 1.93 pae 0.54 i_pae 0.64 con 1.81 i_con 3.96 plddt 0.67 ptm 0.77 i_ptm 0.25 rg 0.17\n",
            "84 models [1] recycles 1 hard 0 soft 1 temp 0.64 loss 4.37 helix 1.74 pae 0.21 i_pae 0.23 con 1.99 i_con 2.57 plddt 0.83 ptm 0.89 i_ptm 0.76 rg 0.66\n",
            "85 models [4] recycles 1 hard 0 soft 1 temp 0.61 loss 4.43 helix 1.85 pae 0.24 i_pae 0.27 con 1.87 i_con 2.71 plddt 0.84 ptm 0.88 i_ptm 0.69 rg 0.84\n",
            "86 models [1] recycles 1 hard 0 soft 1 temp 0.58 loss 4.17 helix 1.86 pae 0.19 i_pae 0.20 con 1.93 i_con 2.42 plddt 0.85 ptm 0.90 i_ptm 0.79 rg 0.87\n",
            "87 models [0] recycles 1 hard 0 soft 1 temp 0.54 loss 4.63 helix 1.91 pae 0.27 i_pae 0.31 con 1.85 i_con 2.96 plddt 0.79 ptm 0.85 i_ptm 0.60 rg 0.70\n",
            "88 models [3] recycles 1 hard 0 soft 1 temp 0.51 loss 4.27 helix 1.90 pae 0.21 i_pae 0.23 con 1.88 i_con 2.59 plddt 0.85 ptm 0.88 i_ptm 0.74 rg 0.79\n",
            "89 models [4] recycles 1 hard 0 soft 1 temp 0.48 loss 3.89 helix 1.96 pae 0.18 i_pae 0.19 con 1.78 i_con 2.31 plddt 0.88 ptm 0.90 i_ptm 0.80 rg 0.93\n",
            "90 models [4] recycles 1 hard 0 soft 1 temp 0.45 loss 3.97 helix 1.98 pae 0.19 i_pae 0.21 con 1.76 i_con 2.42 plddt 0.88 ptm 0.90 i_ptm 0.79 rg 0.89\n",
            "91 models [2] recycles 1 hard 0 soft 1 temp 0.42 loss 7.64 helix 1.27 pae 0.62 i_pae 0.66 con 3.78 i_con 3.92 plddt 0.43 ptm 0.78 i_ptm 0.25 rg -0.30\n",
            "92 models [4] recycles 1 hard 0 soft 1 temp 0.39 loss 4.11 helix 1.91 pae 0.20 i_pae 0.22 con 1.80 i_con 2.52 plddt 0.86 ptm 0.89 i_ptm 0.77 rg 0.83\n",
            "93 models [3] recycles 1 hard 0 soft 1 temp 0.37 loss 3.98 helix 1.95 pae 0.18 i_pae 0.20 con 1.82 i_con 2.36 plddt 0.88 ptm 0.90 i_ptm 0.79 rg 0.90\n",
            "94 models [0] recycles 1 hard 0 soft 1 temp 0.34 loss 4.16 helix 1.96 pae 0.20 i_pae 0.22 con 1.83 i_con 2.52 plddt 0.85 ptm 0.89 i_ptm 0.76 rg 0.88\n",
            "95 models [3] recycles 1 hard 0 soft 1 temp 0.32 loss 3.85 helix 2.03 pae 0.18 i_pae 0.19 con 1.77 i_con 2.30 plddt 0.88 ptm 0.90 i_ptm 0.81 rg 0.92\n",
            "96 models [0] recycles 1 hard 0 soft 1 temp 0.29 loss 3.94 helix 2.03 pae 0.19 i_pae 0.21 con 1.78 i_con 2.43 plddt 0.86 ptm 0.90 i_ptm 0.79 rg 0.73\n",
            "97 models [2] recycles 1 hard 0 soft 1 temp 0.27 loss 4.14 helix 1.97 pae 0.21 i_pae 0.24 con 1.81 i_con 2.56 plddt 0.85 ptm 0.89 i_ptm 0.75 rg 0.78\n",
            "98 models [2] recycles 1 hard 0 soft 1 temp 0.25 loss 4.72 helix 1.83 pae 0.28 i_pae 0.32 con 1.90 i_con 2.93 plddt 0.82 ptm 0.86 i_ptm 0.63 rg 0.85\n",
            "99 models [4] recycles 1 hard 0 soft 1 temp 0.23 loss 4.43 helix 1.88 pae 0.24 i_pae 0.27 con 1.84 i_con 2.76 plddt 0.83 ptm 0.87 i_ptm 0.69 rg 0.76\n",
            "100 models [0] recycles 1 hard 0 soft 1 temp 0.21 loss 5.92 helix 1.92 pae 0.58 i_pae 0.69 con 1.88 i_con 4.17 plddt 0.67 ptm 0.77 i_ptm 0.20 rg 0.25\n",
            "101 models [1] recycles 1 hard 0 soft 1 temp 0.19 loss 3.96 helix 2.01 pae 0.18 i_pae 0.19 con 1.82 i_con 2.33 plddt 0.87 ptm 0.90 i_ptm 0.81 rg 1.00\n",
            "102 models [4] recycles 1 hard 0 soft 1 temp 0.17 loss 4.04 helix 1.98 pae 0.19 i_pae 0.21 con 1.86 i_con 2.38 plddt 0.87 ptm 0.90 i_ptm 0.80 rg 0.90\n",
            "103 models [2] recycles 1 hard 0 soft 1 temp 0.15 loss 3.94 helix 2.04 pae 0.18 i_pae 0.20 con 1.82 i_con 2.37 plddt 0.87 ptm 0.90 i_ptm 0.80 rg 0.83\n",
            "104 models [4] recycles 1 hard 0 soft 1 temp 0.14 loss 5.07 helix 1.67 pae 0.31 i_pae 0.35 con 2.14 i_con 3.03 plddt 0.76 ptm 0.85 i_ptm 0.57 rg 0.64\n",
            "105 models [0] recycles 1 hard 0 soft 1 temp 0.12 loss 4.27 helix 1.93 pae 0.20 i_pae 0.22 con 1.96 i_con 2.50 plddt 0.84 ptm 0.89 i_ptm 0.77 rg 0.85\n",
            "106 models [2] recycles 1 hard 0 soft 1 temp 0.11 loss 4.16 helix 1.98 pae 0.20 i_pae 0.21 con 1.94 i_con 2.42 plddt 0.86 ptm 0.90 i_ptm 0.79 rg 0.88\n",
            "107 models [2] recycles 1 hard 0 soft 1 temp 0.09 loss 3.99 helix 1.95 pae 0.19 i_pae 0.20 con 1.84 i_con 2.35 plddt 0.87 ptm 0.90 i_ptm 0.80 rg 0.87\n",
            "108 models [1] recycles 1 hard 0 soft 1 temp 0.08 loss 3.94 helix 1.97 pae 0.17 i_pae 0.18 con 1.92 i_con 2.23 plddt 0.88 ptm 0.91 i_ptm 0.84 rg 0.96\n",
            "109 models [0] recycles 1 hard 0 soft 1 temp 0.07 loss 4.11 helix 1.99 pae 0.19 i_pae 0.21 con 1.91 i_con 2.42 plddt 0.85 ptm 0.90 i_ptm 0.79 rg 0.85\n",
            "110 models [3] recycles 1 hard 0 soft 1 temp 0.06 loss 3.95 helix 1.98 pae 0.17 i_pae 0.19 con 1.88 i_con 2.26 plddt 0.88 ptm 0.90 i_ptm 0.82 rg 0.99\n",
            "111 models [4] recycles 1 hard 0 soft 1 temp 0.05 loss 6.04 helix 1.77 pae 0.58 i_pae 0.69 con 2.01 i_con 4.13 plddt 0.68 ptm 0.77 i_ptm 0.20 rg 0.21\n",
            "112 models [4] recycles 1 hard 0 soft 1 temp 0.04 loss 5.87 helix 1.75 pae 0.54 i_pae 0.64 con 2.04 i_con 3.95 plddt 0.67 ptm 0.78 i_ptm 0.24 rg 0.18\n",
            "113 models [1] recycles 1 hard 0 soft 1 temp 0.03 loss 4.24 helix 1.90 pae 0.20 i_pae 0.22 con 1.87 i_con 2.55 plddt 0.85 ptm 0.89 i_ptm 0.77 rg 0.85\n",
            "114 models [0] recycles 1 hard 0 soft 1 temp 0.03 loss 4.55 helix 1.90 pae 0.27 i_pae 0.30 con 1.88 i_con 2.86 plddt 0.80 ptm 0.86 i_ptm 0.64 rg 0.73\n",
            "115 models [2] recycles 1 hard 0 soft 1 temp 0.02 loss 4.74 helix 1.85 pae 0.28 i_pae 0.31 con 2.02 i_con 2.89 plddt 0.81 ptm 0.86 i_ptm 0.64 rg 0.69\n",
            "116 models [0] recycles 1 hard 0 soft 1 temp 0.02 loss 4.09 helix 2.05 pae 0.19 i_pae 0.21 con 1.84 i_con 2.47 plddt 0.85 ptm 0.89 i_ptm 0.78 rg 0.87\n",
            "117 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 3.76 helix 2.01 pae 0.17 i_pae 0.18 con 1.79 i_con 2.19 plddt 0.89 ptm 0.91 i_ptm 0.83 rg 0.92\n",
            "118 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 3.83 helix 2.03 pae 0.17 i_pae 0.18 con 1.86 i_con 2.18 plddt 0.89 ptm 0.91 i_ptm 0.84 rg 0.99\n",
            "119 models [4] recycles 1 hard 0 soft 1 temp 0.01 loss 6.07 helix 1.68 pae 0.57 i_pae 0.67 con 2.07 i_con 4.07 plddt 0.68 ptm 0.78 i_ptm 0.23 rg 0.26\n",
            "120 models [4] recycles 1 hard 0 soft 1 temp 0.01 loss 6.03 helix 1.75 pae 0.57 i_pae 0.67 con 2.17 i_con 4.02 plddt 0.63 ptm 0.78 i_ptm 0.21 rg -0.04\n",
            "Softmax trajectory pLDDT good, continuing: 0.89\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [2] recycles 1 hard 1 soft 1 temp 0.01 loss 4.11 helix 1.99 pae 0.18 i_pae 0.20 con 1.92 i_con 2.37 plddt 0.85 ptm 0.90 i_ptm 0.81 rg 0.99\n",
            "122 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 4.25 helix 1.97 pae 0.21 i_pae 0.23 con 1.84 i_con 2.60 plddt 0.83 ptm 0.89 i_ptm 0.75 rg 0.91\n",
            "123 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 4.12 helix 1.94 pae 0.18 i_pae 0.20 con 1.89 i_con 2.42 plddt 0.85 ptm 0.90 i_ptm 0.80 rg 0.92\n",
            "124 models [2] recycles 1 hard 1 soft 1 temp 0.01 loss 4.01 helix 2.01 pae 0.18 i_pae 0.20 con 1.83 i_con 2.38 plddt 0.86 ptm 0.90 i_ptm 0.80 rg 0.97\n",
            "125 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 4.01 helix 2.00 pae 0.18 i_pae 0.19 con 1.82 i_con 2.39 plddt 0.85 ptm 0.91 i_ptm 0.81 rg 0.93\n",
            "One-hot trajectory pLDDT good, continuing: 0.85\n",
            "Stage 4: PSSM Semigreedy Optimisation\n",
            "Running semigreedy optimization...\n",
            "126 models [1] recycles 1 hard 1 soft 0 temp 1 loss 4.00 helix 2.01 pae 0.18 i_pae 0.20 con 1.79 i_con 2.42 plddt 0.85 ptm 0.91 i_ptm 0.81 rg 0.93\n",
            "127 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.21 helix 1.85 pae 0.63 i_pae 0.75 con 1.96 i_con 4.41 plddt 0.55 ptm 0.77 i_ptm 0.17 rg -0.06\n",
            "128 models [0] recycles 1 hard 1 soft 0 temp 1 loss 4.00 helix 2.10 pae 0.18 i_pae 0.20 con 1.85 i_con 2.38 plddt 0.84 ptm 0.90 i_ptm 0.80 rg 0.94\n",
            "129 models [4] recycles 1 hard 1 soft 0 temp 1 loss 6.22 helix 1.62 pae 0.58 i_pae 0.68 con 2.28 i_con 4.10 plddt 0.54 ptm 0.78 i_ptm 0.21 rg -0.17\n",
            "130 models [3] recycles 1 hard 1 soft 0 temp 1 loss 5.85 helix 1.76 pae 0.53 i_pae 0.63 con 2.08 i_con 3.96 plddt 0.57 ptm 0.79 i_ptm 0.24 rg -0.05\n",
            "131 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.10 helix 1.90 pae 0.62 i_pae 0.74 con 1.96 i_con 4.36 plddt 0.55 ptm 0.77 i_ptm 0.18 rg -0.17\n",
            "132 models [3] recycles 1 hard 1 soft 0 temp 1 loss 6.28 helix 1.45 pae 0.53 i_pae 0.61 con 2.44 i_con 3.95 plddt 0.53 ptm 0.80 i_ptm 0.27 rg -0.12\n",
            "133 models [1] recycles 1 hard 1 soft 0 temp 1 loss 8.30 helix 1.25 pae 0.64 i_pae 0.68 con 3.89 i_con 4.14 plddt 0.38 ptm 0.79 i_ptm 0.23 rg 0.72\n",
            "134 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.10 helix 1.50 pae 0.56 i_pae 0.66 con 2.12 i_con 4.14 plddt 0.52 ptm 0.78 i_ptm 0.23 rg -0.30\n",
            "135 models [3] recycles 1 hard 1 soft 0 temp 1 loss 8.70 helix 1.24 pae 0.65 i_pae 0.68 con 4.10 i_con 4.01 plddt 0.33 ptm 0.79 i_ptm 0.25 rg 1.76\n",
            "136 models [0] recycles 1 hard 1 soft 0 temp 1 loss 7.95 helix 1.05 pae 0.64 i_pae 0.68 con 3.83 i_con 4.11 plddt 0.33 ptm 0.78 i_ptm 0.23 rg -0.35\n",
            "137 models [1] recycles 1 hard 1 soft 0 temp 1 loss 8.18 helix 1.11 pae 0.66 i_pae 0.69 con 3.95 i_con 4.12 plddt 0.32 ptm 0.79 i_ptm 0.23 rg 0.02\n",
            "138 models [4] recycles 1 hard 1 soft 0 temp 1 loss 7.97 helix 1.03 pae 0.64 i_pae 0.68 con 3.80 i_con 4.06 plddt 0.33 ptm 0.79 i_ptm 0.23 rg -0.01\n",
            "139 models [1] recycles 1 hard 1 soft 0 temp 1 loss 8.07 helix 0.93 pae 0.61 i_pae 0.65 con 3.84 i_con 4.00 plddt 0.35 ptm 0.80 i_ptm 0.27 rg 0.31\n",
            "140 models [3] recycles 1 hard 1 soft 0 temp 1 loss 6.78 helix 1.21 pae 0.59 i_pae 0.68 con 2.57 i_con 4.15 plddt 0.49 ptm 0.78 i_ptm 0.21 rg 0.10\n",
            "Trajectory successful, final pLDDT: 0.84\n",
            "Starting trajectory took: 0 hours, 5 minutes, 31 seconds\n",
            "\n",
            "Fixing interface residues: B7,B8,B10,B11,B14,B15,B17,B18,B20,B23,B24,B34,B35,B38,B39,B42,B43,B45,B46\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s645679_mpnn1, skipping interface scoring\n",
            "No accepted MPNN designs found for this trajectory.\n",
            "Design and validation of trajectory 6ARU_l48_s645679 took: 0 hours, 1 minutes, 11 seconds\n",
            "Starting trajectory: 6ARU_l48_s730110\n",
            "Stage 1: Test Logits\n",
            "1 models [1] recycles 1 hard 0 soft 0.02 temp 1 loss 8.85 helix 1.47 pae 0.71 i_pae 0.74 con 4.58 i_con 4.22 plddt 0.29 ptm 0.78 i_ptm 0.19 rg 0.06\n",
            "2 models [3] recycles 1 hard 0 soft 0.04 temp 1 loss 8.40 helix 1.20 pae 0.65 i_pae 0.68 con 4.29 i_con 4.01 plddt 0.32 ptm 0.78 i_ptm 0.24 rg 0.07\n",
            "3 models [1] recycles 1 hard 0 soft 0.05 temp 1 loss 10.58 helix 0.95 pae 0.67 i_pae 0.70 con 4.69 i_con 4.18 plddt 0.43 ptm 0.79 i_ptm 0.22 rg 5.19\n",
            "4 models [3] recycles 1 hard 0 soft 0.07 temp 1 loss 8.99 helix 1.19 pae 0.67 i_pae 0.69 con 4.35 i_con 3.99 plddt 0.35 ptm 0.79 i_ptm 0.24 rg 1.89\n",
            "5 models [0] recycles 1 hard 0 soft 0.09 temp 1 loss 8.55 helix 1.18 pae 0.67 i_pae 0.69 con 4.22 i_con 4.03 plddt 0.33 ptm 0.78 i_ptm 0.22 rg 0.72\n",
            "6 models [1] recycles 1 hard 0 soft 0.11 temp 1 loss 8.48 helix 1.06 pae 0.68 i_pae 0.70 con 4.22 i_con 4.09 plddt 0.31 ptm 0.78 i_ptm 0.22 rg 0.17\n",
            "7 models [4] recycles 1 hard 0 soft 0.13 temp 1 loss 8.37 helix 1.03 pae 0.66 i_pae 0.69 con 4.30 i_con 3.97 plddt 0.32 ptm 0.78 i_ptm 0.22 rg -0.09\n",
            "8 models [3] recycles 1 hard 0 soft 0.14 temp 1 loss 9.59 helix 1.24 pae 0.67 i_pae 0.69 con 4.12 i_con 3.95 plddt 0.33 ptm 0.78 i_ptm 0.24 rg 4.82\n",
            "9 models [3] recycles 1 hard 0 soft 0.16 temp 1 loss 9.27 helix 1.31 pae 0.68 i_pae 0.70 con 4.19 i_con 3.97 plddt 0.32 ptm 0.78 i_ptm 0.24 rg 3.50\n",
            "10 models [4] recycles 1 hard 0 soft 0.18 temp 1 loss 7.79 helix 1.23 pae 0.65 i_pae 0.67 con 4.03 i_con 3.87 plddt 0.30 ptm 0.79 i_ptm 0.24 rg -0.57\n",
            "11 models [4] recycles 1 hard 0 soft 0.20 temp 1 loss 7.64 helix 1.54 pae 0.63 i_pae 0.66 con 3.97 i_con 3.87 plddt 0.30 ptm 0.79 i_ptm 0.26 rg -0.56\n",
            "12 models [1] recycles 1 hard 0 soft 0.22 temp 1 loss 8.04 helix 1.22 pae 0.64 i_pae 0.67 con 4.06 i_con 3.92 plddt 0.34 ptm 0.79 i_ptm 0.23 rg -0.03\n",
            "13 models [4] recycles 1 hard 0 soft 0.23 temp 1 loss 7.65 helix 1.15 pae 0.62 i_pae 0.65 con 4.01 i_con 3.79 plddt 0.33 ptm 0.79 i_ptm 0.25 rg -0.74\n",
            "14 models [3] recycles 1 hard 0 soft 0.25 temp 1 loss 7.75 helix 1.36 pae 0.63 i_pae 0.65 con 4.03 i_con 3.87 plddt 0.34 ptm 0.79 i_ptm 0.26 rg -0.55\n",
            "15 models [4] recycles 1 hard 0 soft 0.27 temp 1 loss 7.71 helix 1.41 pae 0.64 i_pae 0.67 con 4.00 i_con 3.87 plddt 0.32 ptm 0.78 i_ptm 0.24 rg -0.54\n",
            "16 models [0] recycles 1 hard 0 soft 0.29 temp 1 loss 7.60 helix 1.49 pae 0.63 i_pae 0.66 con 3.98 i_con 3.89 plddt 0.33 ptm 0.78 i_ptm 0.23 rg -0.82\n",
            "17 models [2] recycles 1 hard 0 soft 0.31 temp 1 loss 7.18 helix 2.39 pae 0.60 i_pae 0.63 con 3.64 i_con 3.80 plddt 0.39 ptm 0.79 i_ptm 0.28 rg 0.20\n",
            "18 models [1] recycles 1 hard 0 soft 0.32 temp 1 loss 7.40 helix 1.89 pae 0.62 i_pae 0.66 con 3.68 i_con 3.93 plddt 0.38 ptm 0.79 i_ptm 0.24 rg -0.20\n",
            "19 models [3] recycles 1 hard 0 soft 0.34 temp 1 loss 7.32 helix 1.83 pae 0.61 i_pae 0.64 con 3.63 i_con 3.87 plddt 0.37 ptm 0.79 i_ptm 0.26 rg -0.09\n",
            "20 models [0] recycles 1 hard 0 soft 0.36 temp 1 loss 7.03 helix 1.94 pae 0.60 i_pae 0.63 con 3.52 i_con 3.83 plddt 0.40 ptm 0.79 i_ptm 0.27 rg -0.45\n",
            "21 models [0] recycles 1 hard 0 soft 0.38 temp 1 loss 6.76 helix 2.14 pae 0.60 i_pae 0.64 con 3.27 i_con 3.88 plddt 0.42 ptm 0.78 i_ptm 0.25 rg -0.45\n",
            "22 models [2] recycles 1 hard 0 soft 0.40 temp 1 loss 6.54 helix 2.27 pae 0.58 i_pae 0.62 con 3.16 i_con 3.79 plddt 0.44 ptm 0.79 i_ptm 0.27 rg -0.41\n",
            "23 models [2] recycles 1 hard 0 soft 0.41 temp 1 loss 6.03 helix 2.70 pae 0.55 i_pae 0.59 con 2.93 i_con 3.67 plddt 0.46 ptm 0.79 i_ptm 0.29 rg -0.45\n",
            "24 models [2] recycles 1 hard 0 soft 0.43 temp 1 loss 5.81 helix 2.80 pae 0.54 i_pae 0.59 con 2.79 i_con 3.67 plddt 0.47 ptm 0.79 i_ptm 0.29 rg -0.59\n",
            "25 models [3] recycles 1 hard 0 soft 0.45 temp 1 loss 6.11 helix 2.71 pae 0.58 i_pae 0.64 con 2.78 i_con 3.85 plddt 0.46 ptm 0.79 i_ptm 0.24 rg -0.33\n",
            "26 models [1] recycles 1 hard 0 soft 0.47 temp 1 loss 5.87 helix 2.85 pae 0.56 i_pae 0.62 con 2.72 i_con 3.71 plddt 0.47 ptm 0.79 i_ptm 0.25 rg -0.29\n",
            "27 models [0] recycles 1 hard 0 soft 0.49 temp 1 loss 5.77 helix 2.95 pae 0.56 i_pae 0.61 con 2.68 i_con 3.74 plddt 0.49 ptm 0.78 i_ptm 0.27 rg -0.46\n",
            "28 models [4] recycles 1 hard 0 soft 0.50 temp 1 loss 5.76 helix 2.86 pae 0.56 i_pae 0.61 con 2.70 i_con 3.71 plddt 0.49 ptm 0.79 i_ptm 0.26 rg -0.53\n",
            "29 models [2] recycles 1 hard 0 soft 0.52 temp 1 loss 5.79 helix 2.83 pae 0.55 i_pae 0.61 con 2.66 i_con 3.72 plddt 0.50 ptm 0.79 i_ptm 0.27 rg -0.41\n",
            "30 models [4] recycles 1 hard 0 soft 0.54 temp 1 loss 5.69 helix 2.93 pae 0.55 i_pae 0.60 con 2.65 i_con 3.68 plddt 0.51 ptm 0.79 i_ptm 0.27 rg -0.41\n",
            "31 models [0] recycles 1 hard 0 soft 0.56 temp 1 loss 5.56 helix 2.87 pae 0.52 i_pae 0.57 con 2.57 i_con 3.62 plddt 0.52 ptm 0.79 i_ptm 0.30 rg -0.39\n",
            "32 models [4] recycles 1 hard 0 soft 0.58 temp 1 loss 5.85 helix 2.92 pae 0.57 i_pae 0.63 con 2.64 i_con 3.79 plddt 0.48 ptm 0.79 i_ptm 0.25 rg -0.29\n",
            "33 models [1] recycles 1 hard 0 soft 0.59 temp 1 loss 5.28 helix 3.15 pae 0.51 i_pae 0.57 con 2.44 i_con 3.57 plddt 0.54 ptm 0.80 i_ptm 0.29 rg -0.42\n",
            "34 models [2] recycles 1 hard 0 soft 0.61 temp 1 loss 5.73 helix 2.87 pae 0.55 i_pae 0.61 con 2.57 i_con 3.77 plddt 0.52 ptm 0.79 i_ptm 0.26 rg -0.39\n",
            "35 models [0] recycles 1 hard 0 soft 0.63 temp 1 loss 5.41 helix 2.74 pae 0.51 i_pae 0.57 con 2.47 i_con 3.59 plddt 0.51 ptm 0.79 i_ptm 0.29 rg -0.58\n",
            "36 models [4] recycles 1 hard 0 soft 0.65 temp 1 loss 5.37 helix 2.98 pae 0.53 i_pae 0.60 con 2.42 i_con 3.67 plddt 0.51 ptm 0.79 i_ptm 0.27 rg -0.61\n",
            "37 models [1] recycles 1 hard 0 soft 0.67 temp 1 loss 5.45 helix 2.86 pae 0.53 i_pae 0.60 con 2.46 i_con 3.67 plddt 0.53 ptm 0.79 i_ptm 0.27 rg -0.61\n",
            "38 models [2] recycles 1 hard 0 soft 0.68 temp 1 loss 5.38 helix 2.88 pae 0.52 i_pae 0.58 con 2.50 i_con 3.59 plddt 0.53 ptm 0.79 i_ptm 0.30 rg -0.65\n",
            "39 models [0] recycles 1 hard 0 soft 0.70 temp 1 loss 6.07 helix 2.19 pae 0.53 i_pae 0.60 con 2.83 i_con 3.76 plddt 0.48 ptm 0.79 i_ptm 0.28 rg -0.74\n",
            "40 models [4] recycles 1 hard 0 soft 0.72 temp 1 loss 4.81 helix 3.09 pae 0.47 i_pae 0.55 con 2.13 i_con 3.48 plddt 0.54 ptm 0.79 i_ptm 0.30 rg -0.62\n",
            "41 models [1] recycles 1 hard 0 soft 0.74 temp 1 loss 5.49 helix 2.69 pae 0.54 i_pae 0.62 con 2.36 i_con 3.78 plddt 0.51 ptm 0.79 i_ptm 0.25 rg -0.70\n",
            "42 models [1] recycles 1 hard 0 soft 0.76 temp 1 loss 5.59 helix 2.76 pae 0.55 i_pae 0.64 con 2.40 i_con 3.86 plddt 0.50 ptm 0.78 i_ptm 0.24 rg -0.71\n",
            "43 models [3] recycles 1 hard 0 soft 0.77 temp 1 loss 6.49 helix 2.01 pae 0.58 i_pae 0.63 con 3.10 i_con 3.82 plddt 0.45 ptm 0.79 i_ptm 0.25 rg -0.72\n",
            "44 models [4] recycles 1 hard 0 soft 0.79 temp 1 loss 4.61 helix 3.18 pae 0.47 i_pae 0.55 con 2.01 i_con 3.44 plddt 0.52 ptm 0.80 i_ptm 0.31 rg -0.71\n",
            "45 models [0] recycles 1 hard 0 soft 0.81 temp 1 loss 5.48 helix 2.69 pae 0.50 i_pae 0.58 con 2.47 i_con 3.70 plddt 0.53 ptm 0.79 i_ptm 0.29 rg -0.75\n",
            "46 models [1] recycles 1 hard 0 soft 0.83 temp 1 loss 6.60 helix 2.14 pae 0.61 i_pae 0.67 con 3.04 i_con 3.97 plddt 0.44 ptm 0.78 i_ptm 0.22 rg -0.59\n",
            "47 models [2] recycles 1 hard 0 soft 0.85 temp 1 loss 6.40 helix 2.39 pae 0.57 i_pae 0.63 con 3.08 i_con 3.85 plddt 0.47 ptm 0.78 i_ptm 0.26 rg -0.64\n",
            "48 models [2] recycles 1 hard 0 soft 0.86 temp 1 loss 6.11 helix 2.45 pae 0.56 i_pae 0.62 con 2.93 i_con 3.77 plddt 0.48 ptm 0.79 i_ptm 0.26 rg -0.75\n",
            "49 models [0] recycles 1 hard 0 soft 0.88 temp 1 loss 5.62 helix 2.58 pae 0.54 i_pae 0.60 con 2.53 i_con 3.69 plddt 0.51 ptm 0.78 i_ptm 0.28 rg -0.62\n",
            "50 models [0] recycles 1 hard 0 soft 0.90 temp 1 loss 8.40 helix 1.65 pae 0.62 i_pae 0.64 con 3.87 i_con 3.91 plddt 0.41 ptm 0.78 i_ptm 0.27 rg 2.36\n",
            "Initial trajectory pLDDT too low to continue: 0.52\n",
            "Severe clashes detected, skipping analysis and MPNN optimisation\n",
            "\n",
            "Starting trajectory took: 0 hours, 2 minutes, 57 seconds\n",
            "\n",
            "Starting trajectory: 6ARU_l48_s697335\n",
            "Stage 1: Test Logits\n",
            "1 models [3] recycles 1 hard 0 soft 0.02 temp 1 loss 10.34 helix 1.67 pae 0.74 i_pae 0.77 con 4.57 i_con 4.24 plddt 0.28 ptm 0.77 i_ptm 0.18 rg 5.13\n",
            "2 models [3] recycles 1 hard 0 soft 0.04 temp 1 loss 11.95 helix 0.50 pae 0.66 i_pae 0.74 con 4.92 i_con 4.51 plddt 0.52 ptm 0.77 i_ptm 0.18 rg 7.48\n",
            "3 models [0] recycles 1 hard 0 soft 0.05 temp 1 loss 10.28 helix 1.08 pae 0.70 i_pae 0.74 con 4.60 i_con 4.35 plddt 0.37 ptm 0.77 i_ptm 0.20 rg 3.97\n",
            "4 models [0] recycles 1 hard 0 soft 0.07 temp 1 loss 9.41 helix 1.43 pae 0.73 i_pae 0.76 con 4.42 i_con 4.16 plddt 0.29 ptm 0.77 i_ptm 0.18 rg 2.62\n",
            "5 models [1] recycles 1 hard 0 soft 0.09 temp 1 loss 10.76 helix 1.28 pae 0.72 i_pae 0.74 con 4.53 i_con 4.27 plddt 0.34 ptm 0.78 i_ptm 0.20 rg 6.24\n",
            "6 models [1] recycles 1 hard 0 soft 0.11 temp 1 loss 10.09 helix 1.29 pae 0.71 i_pae 0.74 con 4.61 i_con 4.24 plddt 0.37 ptm 0.78 i_ptm 0.21 rg 3.91\n",
            "7 models [1] recycles 1 hard 0 soft 0.13 temp 1 loss 10.26 helix 1.33 pae 0.68 i_pae 0.70 con 4.41 i_con 4.11 plddt 0.36 ptm 0.79 i_ptm 0.23 rg 5.64\n",
            "8 models [0] recycles 1 hard 0 soft 0.14 temp 1 loss 10.11 helix 1.27 pae 0.69 i_pae 0.72 con 4.54 i_con 4.13 plddt 0.40 ptm 0.78 i_ptm 0.23 rg 4.59\n",
            "9 models [2] recycles 1 hard 0 soft 0.16 temp 1 loss 8.64 helix 1.50 pae 0.68 i_pae 0.70 con 4.39 i_con 4.01 plddt 0.29 ptm 0.78 i_ptm 0.23 rg 0.77\n",
            "10 models [2] recycles 1 hard 0 soft 0.18 temp 1 loss 8.25 helix 1.26 pae 0.64 i_pae 0.67 con 4.20 i_con 3.91 plddt 0.36 ptm 0.78 i_ptm 0.26 rg 0.29\n",
            "11 models [2] recycles 1 hard 0 soft 0.20 temp 1 loss 7.95 helix 1.09 pae 0.63 i_pae 0.66 con 4.04 i_con 3.92 plddt 0.37 ptm 0.78 i_ptm 0.25 rg -0.32\n",
            "12 models [2] recycles 1 hard 0 soft 0.22 temp 1 loss 7.61 helix 1.01 pae 0.58 i_pae 0.62 con 3.79 i_con 3.81 plddt 0.44 ptm 0.79 i_ptm 0.28 rg -0.25\n",
            "13 models [0] recycles 1 hard 0 soft 0.23 temp 1 loss 7.54 helix 1.06 pae 0.56 i_pae 0.60 con 3.57 i_con 3.81 plddt 0.46 ptm 0.79 i_ptm 0.28 rg 0.37\n",
            "14 models [3] recycles 1 hard 0 soft 0.25 temp 1 loss 7.17 helix 1.15 pae 0.52 i_pae 0.59 con 3.12 i_con 3.77 plddt 0.53 ptm 0.80 i_ptm 0.30 rg 0.89\n",
            "15 models [1] recycles 1 hard 0 soft 0.27 temp 1 loss 7.20 helix 1.07 pae 0.53 i_pae 0.60 con 3.17 i_con 3.80 plddt 0.54 ptm 0.79 i_ptm 0.28 rg 0.68\n",
            "16 models [3] recycles 1 hard 0 soft 0.29 temp 1 loss 7.30 helix 1.13 pae 0.56 i_pae 0.62 con 3.33 i_con 3.85 plddt 0.47 ptm 0.79 i_ptm 0.27 rg 0.27\n",
            "17 models [4] recycles 1 hard 0 soft 0.31 temp 1 loss 6.85 helix 1.21 pae 0.50 i_pae 0.57 con 2.78 i_con 3.71 plddt 0.59 ptm 0.79 i_ptm 0.29 rg 1.32\n",
            "18 models [3] recycles 1 hard 0 soft 0.32 temp 1 loss 6.91 helix 1.21 pae 0.50 i_pae 0.56 con 3.02 i_con 3.64 plddt 0.55 ptm 0.80 i_ptm 0.32 rg 0.93\n",
            "19 models [3] recycles 1 hard 0 soft 0.34 temp 1 loss 6.33 helix 1.35 pae 0.42 i_pae 0.48 con 2.59 i_con 3.45 plddt 0.63 ptm 0.81 i_ptm 0.38 rg 1.38\n",
            "20 models [1] recycles 1 hard 0 soft 0.36 temp 1 loss 6.56 helix 1.39 pae 0.52 i_pae 0.60 con 2.46 i_con 3.82 plddt 0.61 ptm 0.79 i_ptm 0.26 rg 1.19\n",
            "21 models [3] recycles 1 hard 0 soft 0.38 temp 1 loss 6.34 helix 1.34 pae 0.41 i_pae 0.47 con 2.57 i_con 3.43 plddt 0.66 ptm 0.82 i_ptm 0.41 rg 1.51\n",
            "22 models [1] recycles 1 hard 0 soft 0.40 temp 1 loss 4.88 helix 1.57 pae 0.24 i_pae 0.27 con 2.09 i_con 2.57 plddt 0.80 ptm 0.87 i_ptm 0.70 rg 1.76\n",
            "23 models [0] recycles 1 hard 0 soft 0.41 temp 1 loss 5.36 helix 1.59 pae 0.34 i_pae 0.39 con 2.06 i_con 3.06 plddt 0.70 ptm 0.83 i_ptm 0.48 rg 1.65\n",
            "24 models [1] recycles 1 hard 0 soft 0.43 temp 1 loss 5.84 helix 1.44 pae 0.38 i_pae 0.43 con 2.27 i_con 3.27 plddt 0.69 ptm 0.83 i_ptm 0.44 rg 1.61\n",
            "25 models [0] recycles 1 hard 0 soft 0.45 temp 1 loss 5.27 helix 1.55 pae 0.33 i_pae 0.37 con 2.04 i_con 3.02 plddt 0.73 ptm 0.84 i_ptm 0.52 rg 1.52\n",
            "26 models [3] recycles 1 hard 0 soft 0.47 temp 1 loss 4.93 helix 1.48 pae 0.20 i_pae 0.22 con 2.24 i_con 2.48 plddt 0.82 ptm 0.90 i_ptm 0.77 rg 1.76\n",
            "27 models [2] recycles 1 hard 0 soft 0.49 temp 1 loss 5.05 helix 1.40 pae 0.24 i_pae 0.26 con 2.16 i_con 2.65 plddt 0.79 ptm 0.88 i_ptm 0.71 rg 1.68\n",
            "28 models [0] recycles 1 hard 0 soft 0.50 temp 1 loss 4.95 helix 1.59 pae 0.24 i_pae 0.27 con 2.03 i_con 2.70 plddt 0.79 ptm 0.87 i_ptm 0.67 rg 1.80\n",
            "29 models [3] recycles 1 hard 0 soft 0.52 temp 1 loss 6.59 helix 1.18 pae 0.37 i_pae 0.41 con 2.98 i_con 3.28 plddt 0.65 ptm 0.84 i_ptm 0.51 rg 1.46\n",
            "30 models [4] recycles 1 hard 0 soft 0.54 temp 1 loss 5.12 helix 1.34 pae 0.23 i_pae 0.25 con 2.28 i_con 2.60 plddt 0.80 ptm 0.88 i_ptm 0.74 rg 1.65\n",
            "31 models [0] recycles 1 hard 0 soft 0.56 temp 1 loss 4.16 helix 1.64 pae 0.16 i_pae 0.17 con 1.96 i_con 2.07 plddt 0.88 ptm 0.91 i_ptm 0.85 rg 1.77\n",
            "32 models [0] recycles 1 hard 0 soft 0.58 temp 1 loss 4.71 helix 1.45 pae 0.20 i_pae 0.22 con 2.05 i_con 2.44 plddt 0.81 ptm 0.89 i_ptm 0.77 rg 1.77\n",
            "33 models [0] recycles 1 hard 0 soft 0.59 temp 1 loss 6.69 helix 1.29 pae 0.39 i_pae 0.41 con 3.13 i_con 3.22 plddt 0.60 ptm 0.84 i_ptm 0.51 rg 1.55\n",
            "34 models [2] recycles 1 hard 0 soft 0.61 temp 1 loss 4.08 helix 1.64 pae 0.16 i_pae 0.17 con 1.95 i_con 1.99 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 1.78\n",
            "35 models [1] recycles 1 hard 0 soft 0.63 temp 1 loss 4.18 helix 1.63 pae 0.16 i_pae 0.17 con 1.95 i_con 2.08 plddt 0.87 ptm 0.91 i_ptm 0.85 rg 1.79\n",
            "36 models [0] recycles 1 hard 0 soft 0.65 temp 1 loss 4.98 helix 1.42 pae 0.22 i_pae 0.24 con 2.18 i_con 2.57 plddt 0.78 ptm 0.88 i_ptm 0.73 rg 1.69\n",
            "37 models [1] recycles 1 hard 0 soft 0.67 temp 1 loss 4.51 helix 1.48 pae 0.18 i_pae 0.19 con 2.08 i_con 2.24 plddt 0.85 ptm 0.91 i_ptm 0.82 rg 1.75\n",
            "38 models [2] recycles 1 hard 0 soft 0.68 temp 1 loss 4.76 helix 1.37 pae 0.21 i_pae 0.23 con 2.08 i_con 2.44 plddt 0.82 ptm 0.89 i_ptm 0.77 rg 1.71\n",
            "39 models [4] recycles 1 hard 0 soft 0.70 temp 1 loss 4.33 helix 1.65 pae 0.18 i_pae 0.19 con 1.94 i_con 2.24 plddt 0.86 ptm 0.90 i_ptm 0.82 rg 1.77\n",
            "40 models [0] recycles 1 hard 0 soft 0.72 temp 1 loss 7.73 helix 1.49 pae 0.60 i_pae 0.66 con 3.37 i_con 3.96 plddt 0.44 ptm 0.77 i_ptm 0.22 rg 1.46\n",
            "41 models [2] recycles 1 hard 0 soft 0.74 temp 1 loss 7.02 helix 1.23 pae 0.60 i_pae 0.66 con 3.11 i_con 3.94 plddt 0.45 ptm 0.78 i_ptm 0.23 rg -0.22\n",
            "42 models [2] recycles 1 hard 0 soft 0.76 temp 1 loss 3.94 helix 1.70 pae 0.15 i_pae 0.16 con 1.84 i_con 1.97 plddt 0.90 ptm 0.91 i_ptm 0.87 rg 1.83\n",
            "43 models [1] recycles 1 hard 0 soft 0.77 temp 1 loss 4.10 helix 1.61 pae 0.15 i_pae 0.16 con 1.90 i_con 2.06 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 1.80\n",
            "44 models [3] recycles 1 hard 0 soft 0.79 temp 1 loss 3.77 helix 1.69 pae 0.14 i_pae 0.15 con 1.80 i_con 1.85 plddt 0.91 ptm 0.92 i_ptm 0.88 rg 1.78\n",
            "45 models [1] recycles 1 hard 0 soft 0.81 temp 1 loss 3.84 helix 1.79 pae 0.14 i_pae 0.15 con 1.79 i_con 1.96 plddt 0.89 ptm 0.92 i_ptm 0.88 rg 1.80\n",
            "46 models [3] recycles 1 hard 0 soft 0.83 temp 1 loss 3.77 helix 1.90 pae 0.14 i_pae 0.15 con 1.82 i_con 1.89 plddt 0.90 ptm 0.92 i_ptm 0.88 rg 1.79\n",
            "47 models [0] recycles 1 hard 0 soft 0.85 temp 1 loss 4.26 helix 1.70 pae 0.16 i_pae 0.17 con 1.99 i_con 2.14 plddt 0.86 ptm 0.91 i_ptm 0.85 rg 1.80\n",
            "48 models [3] recycles 1 hard 0 soft 0.86 temp 1 loss 3.86 helix 1.77 pae 0.14 i_pae 0.15 con 1.87 i_con 1.89 plddt 0.90 ptm 0.92 i_ptm 0.88 rg 1.81\n",
            "49 models [4] recycles 1 hard 0 soft 0.88 temp 1 loss 3.85 helix 1.80 pae 0.14 i_pae 0.16 con 1.80 i_con 1.96 plddt 0.90 ptm 0.92 i_ptm 0.87 rg 1.80\n",
            "50 models [1] recycles 1 hard 0 soft 0.90 temp 1 loss 3.73 helix 1.76 pae 0.14 i_pae 0.15 con 1.76 i_con 1.87 plddt 0.90 ptm 0.92 i_ptm 0.89 rg 1.83\n",
            "Initial trajectory pLDDT good, continuing: 0.9\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [1] recycles 1 hard 0 soft 0.04 temp 1 loss 10.09 helix 1.42 pae 0.66 i_pae 0.68 con 4.52 i_con 3.98 plddt 0.40 ptm 0.79 i_ptm 0.27 rg 5.29\n",
            "52 models [4] recycles 1 hard 0 soft 0.08 temp 1 loss 7.24 helix 1.18 pae 0.60 i_pae 0.67 con 3.07 i_con 4.00 plddt 0.50 ptm 0.78 i_ptm 0.22 rg 0.43\n",
            "53 models [2] recycles 1 hard 0 soft 0.12 temp 1 loss 6.05 helix 1.39 pae 0.49 i_pae 0.57 con 2.17 i_con 3.64 plddt 0.64 ptm 0.79 i_ptm 0.30 rg 1.07\n",
            "54 models [1] recycles 1 hard 0 soft 0.16 temp 1 loss 4.53 helix 1.44 pae 0.18 i_pae 0.19 con 2.07 i_con 2.23 plddt 0.84 ptm 0.91 i_ptm 0.84 rg 1.83\n",
            "55 models [2] recycles 1 hard 0 soft 0.20 temp 1 loss 3.69 helix 1.85 pae 0.14 i_pae 0.15 con 1.73 i_con 1.89 plddt 0.91 ptm 0.91 i_ptm 0.88 rg 1.81\n",
            "56 models [3] recycles 1 hard 0 soft 0.24 temp 1 loss 3.66 helix 1.81 pae 0.13 i_pae 0.14 con 1.72 i_con 1.86 plddt 0.92 ptm 0.92 i_ptm 0.89 rg 1.82\n",
            "57 models [2] recycles 1 hard 0 soft 0.28 temp 1 loss 3.74 helix 1.83 pae 0.14 i_pae 0.16 con 1.68 i_con 2.00 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 1.71\n",
            "58 models [2] recycles 1 hard 0 soft 0.32 temp 1 loss 3.53 helix 1.88 pae 0.13 i_pae 0.14 con 1.63 i_con 1.82 plddt 0.93 ptm 0.92 i_ptm 0.88 rg 1.86\n",
            "59 models [2] recycles 1 hard 0 soft 0.36 temp 1 loss 3.65 helix 1.84 pae 0.14 i_pae 0.15 con 1.64 i_con 1.93 plddt 0.91 ptm 0.91 i_ptm 0.88 rg 1.81\n",
            "60 models [0] recycles 1 hard 0 soft 0.40 temp 1 loss 3.75 helix 1.83 pae 0.14 i_pae 0.15 con 1.80 i_con 1.86 plddt 0.91 ptm 0.91 i_ptm 0.88 rg 1.85\n",
            "61 models [2] recycles 1 hard 0 soft 0.44 temp 1 loss 5.79 helix 1.42 pae 0.46 i_pae 0.54 con 2.02 i_con 3.57 plddt 0.61 ptm 0.80 i_ptm 0.32 rg 1.03\n",
            "62 models [2] recycles 1 hard 0 soft 0.48 temp 1 loss 3.58 helix 1.85 pae 0.13 i_pae 0.14 con 1.69 i_con 1.83 plddt 0.92 ptm 0.92 i_ptm 0.89 rg 1.81\n",
            "63 models [0] recycles 1 hard 0 soft 0.52 temp 1 loss 3.54 helix 1.91 pae 0.13 i_pae 0.14 con 1.68 i_con 1.80 plddt 0.92 ptm 0.91 i_ptm 0.88 rg 1.83\n",
            "64 models [1] recycles 1 hard 0 soft 0.56 temp 1 loss 3.48 helix 1.94 pae 0.13 i_pae 0.14 con 1.66 i_con 1.77 plddt 0.92 ptm 0.92 i_ptm 0.89 rg 1.86\n",
            "65 models [0] recycles 1 hard 0 soft 0.60 temp 1 loss 3.63 helix 1.77 pae 0.14 i_pae 0.15 con 1.71 i_con 1.82 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 1.80\n",
            "66 models [0] recycles 1 hard 0 soft 0.64 temp 1 loss 3.68 helix 1.83 pae 0.14 i_pae 0.15 con 1.74 i_con 1.86 plddt 0.90 ptm 0.92 i_ptm 0.88 rg 1.81\n",
            "67 models [3] recycles 1 hard 0 soft 0.68 temp 1 loss 3.43 helix 1.95 pae 0.13 i_pae 0.14 con 1.65 i_con 1.76 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 1.78\n",
            "68 models [3] recycles 1 hard 0 soft 0.72 temp 1 loss 3.34 helix 1.97 pae 0.12 i_pae 0.13 con 1.61 i_con 1.70 plddt 0.93 ptm 0.92 i_ptm 0.90 rg 1.79\n",
            "69 models [1] recycles 1 hard 0 soft 0.76 temp 1 loss 3.61 helix 1.90 pae 0.14 i_pae 0.15 con 1.68 i_con 1.90 plddt 0.90 ptm 0.92 i_ptm 0.88 rg 1.72\n",
            "70 models [4] recycles 1 hard 0 soft 0.80 temp 1 loss 3.93 helix 1.68 pae 0.15 i_pae 0.16 con 1.75 i_con 2.05 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 1.80\n",
            "71 models [1] recycles 1 hard 0 soft 0.84 temp 1 loss 6.53 helix 1.21 pae 0.56 i_pae 0.66 con 2.21 i_con 3.97 plddt 0.62 ptm 0.79 i_ptm 0.24 rg 1.13\n",
            "72 models [2] recycles 1 hard 0 soft 0.88 temp 1 loss 7.36 helix 1.04 pae 0.59 i_pae 0.65 con 3.27 i_con 3.94 plddt 0.48 ptm 0.78 i_ptm 0.25 rg 0.27\n",
            "73 models [4] recycles 1 hard 0 soft 0.92 temp 1 loss 6.55 helix 1.17 pae 0.55 i_pae 0.64 con 2.41 i_con 3.85 plddt 0.56 ptm 0.78 i_ptm 0.23 rg 0.89\n",
            "74 models [3] recycles 1 hard 0 soft 0.96 temp 1 loss 4.33 helix 1.57 pae 0.17 i_pae 0.18 con 1.95 i_con 2.25 plddt 0.86 ptm 0.91 i_ptm 0.83 rg 1.65\n",
            "75 models [4] recycles 1 hard 0 soft 1 temp 1 loss 6.35 helix 1.08 pae 0.32 i_pae 0.35 con 2.94 i_con 3.03 plddt 0.68 ptm 0.85 i_ptm 0.61 rg 1.63\n",
            "Optimised logit trajectory pLDDT: 0.93\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [2] recycles 1 hard 0 soft 1 temp 0.96 loss 6.91 helix 1.12 pae 0.57 i_pae 0.64 con 2.93 i_con 3.92 plddt 0.51 ptm 0.78 i_ptm 0.24 rg 0.08\n",
            "77 models [2] recycles 1 hard 0 soft 1 temp 0.91 loss 5.99 helix 1.12 pae 0.40 i_pae 0.46 con 2.40 i_con 3.28 plddt 0.65 ptm 0.82 i_ptm 0.46 rg 1.25\n",
            "78 models [4] recycles 1 hard 0 soft 1 temp 0.87 loss 4.37 helix 1.50 pae 0.17 i_pae 0.18 con 1.95 i_con 2.24 plddt 0.87 ptm 0.90 i_ptm 0.83 rg 1.73\n",
            "79 models [0] recycles 1 hard 0 soft 1 temp 0.83 loss 4.37 helix 1.53 pae 0.17 i_pae 0.18 con 2.00 i_con 2.21 plddt 0.84 ptm 0.90 i_ptm 0.83 rg 1.72\n",
            "80 models [3] recycles 1 hard 0 soft 1 temp 0.79 loss 3.87 helix 1.79 pae 0.15 i_pae 0.16 con 1.80 i_con 1.99 plddt 0.90 ptm 0.91 i_ptm 0.87 rg 1.73\n",
            "81 models [0] recycles 1 hard 0 soft 1 temp 0.75 loss 3.84 helix 1.76 pae 0.15 i_pae 0.16 con 1.75 i_con 2.00 plddt 0.88 ptm 0.91 i_ptm 0.86 rg 1.74\n",
            "82 models [0] recycles 1 hard 0 soft 1 temp 0.72 loss 4.12 helix 1.58 pae 0.16 i_pae 0.17 con 1.84 i_con 2.10 plddt 0.87 ptm 0.91 i_ptm 0.85 rg 1.83\n",
            "83 models [2] recycles 1 hard 0 soft 1 temp 0.68 loss 6.75 helix 1.13 pae 0.57 i_pae 0.65 con 2.68 i_con 3.96 plddt 0.54 ptm 0.78 i_ptm 0.22 rg 0.23\n",
            "84 models [2] recycles 1 hard 0 soft 1 temp 0.64 loss 4.06 helix 1.63 pae 0.16 i_pae 0.17 con 1.82 i_con 2.08 plddt 0.89 ptm 0.91 i_ptm 0.85 rg 1.86\n",
            "85 models [3] recycles 1 hard 0 soft 1 temp 0.61 loss 3.77 helix 1.78 pae 0.14 i_pae 0.15 con 1.76 i_con 1.89 plddt 0.90 ptm 0.91 i_ptm 0.88 rg 1.89\n",
            "86 models [0] recycles 1 hard 0 soft 1 temp 0.58 loss 3.90 helix 1.73 pae 0.15 i_pae 0.16 con 1.79 i_con 1.97 plddt 0.88 ptm 0.91 i_ptm 0.86 rg 1.88\n",
            "87 models [0] recycles 1 hard 0 soft 1 temp 0.54 loss 4.15 helix 1.61 pae 0.16 i_pae 0.18 con 1.87 i_con 2.10 plddt 0.86 ptm 0.91 i_ptm 0.84 rg 1.85\n",
            "88 models [2] recycles 1 hard 0 soft 1 temp 0.51 loss 3.93 helix 1.72 pae 0.15 i_pae 0.16 con 1.82 i_con 1.99 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 1.81\n",
            "89 models [4] recycles 1 hard 0 soft 1 temp 0.48 loss 4.05 helix 1.74 pae 0.16 i_pae 0.17 con 1.76 i_con 2.18 plddt 0.88 ptm 0.91 i_ptm 0.84 rg 1.79\n",
            "90 models [3] recycles 1 hard 0 soft 1 temp 0.45 loss 4.05 helix 1.75 pae 0.15 i_pae 0.17 con 1.85 i_con 2.07 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 1.83\n",
            "91 models [0] recycles 1 hard 0 soft 1 temp 0.42 loss 4.06 helix 1.71 pae 0.16 i_pae 0.17 con 1.83 i_con 2.09 plddt 0.87 ptm 0.91 i_ptm 0.85 rg 1.86\n",
            "92 models [0] recycles 1 hard 0 soft 1 temp 0.39 loss 3.74 helix 1.79 pae 0.14 i_pae 0.15 con 1.73 i_con 1.90 plddt 0.90 ptm 0.91 i_ptm 0.87 rg 1.86\n",
            "93 models [4] recycles 1 hard 0 soft 1 temp 0.37 loss 3.89 helix 1.81 pae 0.15 i_pae 0.16 con 1.78 i_con 2.02 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 1.80\n",
            "94 models [1] recycles 1 hard 0 soft 1 temp 0.34 loss 3.87 helix 1.74 pae 0.15 i_pae 0.16 con 1.68 i_con 2.07 plddt 0.89 ptm 0.91 i_ptm 0.85 rg 1.85\n",
            "95 models [0] recycles 1 hard 0 soft 1 temp 0.32 loss 3.92 helix 1.69 pae 0.15 i_pae 0.16 con 1.80 i_con 1.97 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 1.84\n",
            "96 models [4] recycles 1 hard 0 soft 1 temp 0.29 loss 5.18 helix 1.34 pae 0.28 i_pae 0.31 con 2.04 i_con 2.89 plddt 0.76 ptm 0.86 i_ptm 0.61 rg 1.55\n",
            "97 models [2] recycles 1 hard 0 soft 1 temp 0.27 loss 4.24 helix 1.48 pae 0.16 i_pae 0.17 con 1.89 i_con 2.15 plddt 0.88 ptm 0.91 i_ptm 0.85 rg 1.79\n",
            "98 models [3] recycles 1 hard 0 soft 1 temp 0.25 loss 4.05 helix 1.69 pae 0.15 i_pae 0.16 con 1.88 i_con 2.04 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 1.84\n",
            "99 models [3] recycles 1 hard 0 soft 1 temp 0.23 loss 3.80 helix 1.76 pae 0.14 i_pae 0.15 con 1.78 i_con 1.93 plddt 0.91 ptm 0.92 i_ptm 0.88 rg 1.78\n",
            "100 models [0] recycles 1 hard 0 soft 1 temp 0.21 loss 3.88 helix 1.78 pae 0.15 i_pae 0.16 con 1.79 i_con 1.99 plddt 0.88 ptm 0.91 i_ptm 0.87 rg 1.80\n",
            "101 models [3] recycles 1 hard 0 soft 1 temp 0.19 loss 3.86 helix 1.79 pae 0.14 i_pae 0.16 con 1.78 i_con 1.99 plddt 0.90 ptm 0.91 i_ptm 0.87 rg 1.79\n",
            "102 models [4] recycles 1 hard 0 soft 1 temp 0.17 loss 6.18 helix 1.45 pae 0.50 i_pae 0.58 con 2.17 i_con 3.71 plddt 0.60 ptm 0.79 i_ptm 0.29 rg 1.34\n",
            "103 models [3] recycles 1 hard 0 soft 1 temp 0.15 loss 4.48 helix 1.56 pae 0.18 i_pae 0.20 con 1.99 i_con 2.35 plddt 0.84 ptm 0.90 i_ptm 0.81 rg 1.64\n",
            "104 models [0] recycles 1 hard 0 soft 1 temp 0.14 loss 4.23 helix 1.66 pae 0.16 i_pae 0.18 con 1.92 i_con 2.15 plddt 0.86 ptm 0.91 i_ptm 0.84 rg 1.80\n",
            "105 models [0] recycles 1 hard 0 soft 1 temp 0.12 loss 3.86 helix 1.71 pae 0.15 i_pae 0.16 con 1.77 i_con 1.96 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 1.80\n",
            "106 models [1] recycles 1 hard 0 soft 1 temp 0.11 loss 3.92 helix 1.75 pae 0.15 i_pae 0.16 con 1.75 i_con 2.06 plddt 0.88 ptm 0.91 i_ptm 0.85 rg 1.79\n",
            "107 models [2] recycles 1 hard 0 soft 1 temp 0.09 loss 6.36 helix 1.30 pae 0.50 i_pae 0.58 con 2.35 i_con 3.74 plddt 0.62 ptm 0.79 i_ptm 0.29 rg 1.11\n",
            "108 models [3] recycles 1 hard 0 soft 1 temp 0.08 loss 4.10 helix 1.66 pae 0.15 i_pae 0.17 con 1.88 i_con 2.08 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 1.82\n",
            "109 models [3] recycles 1 hard 0 soft 1 temp 0.07 loss 4.19 helix 1.65 pae 0.16 i_pae 0.17 con 1.91 i_con 2.13 plddt 0.88 ptm 0.91 i_ptm 0.85 rg 1.82\n",
            "110 models [2] recycles 1 hard 0 soft 1 temp 0.06 loss 7.11 helix 1.13 pae 0.59 i_pae 0.66 con 2.93 i_con 3.99 plddt 0.48 ptm 0.79 i_ptm 0.25 rg 0.48\n",
            "111 models [1] recycles 1 hard 0 soft 1 temp 0.05 loss 4.05 helix 1.74 pae 0.16 i_pae 0.17 con 1.77 i_con 2.17 plddt 0.87 ptm 0.91 i_ptm 0.84 rg 1.80\n",
            "112 models [3] recycles 1 hard 0 soft 1 temp 0.04 loss 3.95 helix 1.78 pae 0.15 i_pae 0.16 con 1.78 i_con 2.08 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 1.74\n",
            "113 models [3] recycles 1 hard 0 soft 1 temp 0.03 loss 3.97 helix 1.68 pae 0.15 i_pae 0.16 con 1.83 i_con 2.02 plddt 0.90 ptm 0.91 i_ptm 0.87 rg 1.78\n",
            "114 models [1] recycles 1 hard 0 soft 1 temp 0.03 loss 5.14 helix 1.41 pae 0.30 i_pae 0.34 con 1.92 i_con 2.96 plddt 0.75 ptm 0.85 i_ptm 0.56 rg 1.62\n",
            "115 models [1] recycles 1 hard 0 soft 1 temp 0.02 loss 4.37 helix 1.58 pae 0.18 i_pae 0.19 con 1.81 i_con 2.36 plddt 0.85 ptm 0.90 i_ptm 0.81 rg 1.87\n",
            "116 models [1] recycles 1 hard 0 soft 1 temp 0.02 loss 3.91 helix 1.74 pae 0.15 i_pae 0.16 con 1.78 i_con 2.00 plddt 0.89 ptm 0.92 i_ptm 0.87 rg 1.87\n",
            "117 models [0] recycles 1 hard 0 soft 1 temp 0.01 loss 4.24 helix 1.56 pae 0.17 i_pae 0.18 con 1.92 i_con 2.16 plddt 0.85 ptm 0.91 i_ptm 0.84 rg 1.78\n",
            "118 models [1] recycles 1 hard 0 soft 1 temp 0.01 loss 7.63 helix 1.07 pae 0.66 i_pae 0.73 con 3.26 i_con 4.25 plddt 0.43 ptm 0.77 i_ptm 0.18 rg -0.00\n",
            "119 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 3.85 helix 1.69 pae 0.14 i_pae 0.15 con 1.77 i_con 1.97 plddt 0.90 ptm 0.91 i_ptm 0.88 rg 1.76\n",
            "120 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 4.04 helix 1.65 pae 0.15 i_pae 0.17 con 1.81 i_con 2.09 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 1.81\n",
            "Softmax trajectory pLDDT good, continuing: 0.9\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 3.87 helix 1.69 pae 0.14 i_pae 0.15 con 1.81 i_con 1.91 plddt 0.88 ptm 0.92 i_ptm 0.88 rg 1.90\n",
            "122 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 3.97 helix 1.65 pae 0.15 i_pae 0.16 con 1.84 i_con 1.96 plddt 0.87 ptm 0.92 i_ptm 0.87 rg 1.91\n",
            "123 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 4.06 helix 1.63 pae 0.15 i_pae 0.16 con 1.87 i_con 2.00 plddt 0.86 ptm 0.91 i_ptm 0.87 rg 1.92\n",
            "124 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 3.87 helix 1.69 pae 0.14 i_pae 0.15 con 1.81 i_con 1.91 plddt 0.88 ptm 0.92 i_ptm 0.88 rg 1.90\n",
            "125 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 3.87 helix 1.71 pae 0.14 i_pae 0.15 con 1.79 i_con 1.95 plddt 0.89 ptm 0.92 i_ptm 0.88 rg 1.86\n",
            "One-hot trajectory pLDDT good, continuing: 0.89\n",
            "Stage 4: PSSM Semigreedy Optimisation\n",
            "Running semigreedy optimization...\n",
            "126 models [1] recycles 1 hard 1 soft 0 temp 1 loss 3.67 helix 1.80 pae 0.13 i_pae 0.14 con 1.72 i_con 1.85 plddt 0.89 ptm 0.92 i_ptm 0.89 rg 1.85\n",
            "127 models [3] recycles 1 hard 1 soft 0 temp 1 loss 3.86 helix 1.67 pae 0.14 i_pae 0.15 con 1.77 i_con 1.97 plddt 0.89 ptm 0.92 i_ptm 0.88 rg 1.76\n",
            "128 models [4] recycles 1 hard 1 soft 0 temp 1 loss 5.77 helix 1.19 pae 0.28 i_pae 0.30 con 2.52 i_con 2.92 plddt 0.68 ptm 0.87 i_ptm 0.64 rg 1.65\n",
            "129 models [2] recycles 1 hard 1 soft 0 temp 1 loss 7.17 helix 1.18 pae 0.57 i_pae 0.63 con 3.04 i_con 3.88 plddt 0.43 ptm 0.79 i_ptm 0.26 rg 0.73\n",
            "130 models [1] recycles 1 hard 1 soft 0 temp 1 loss 6.46 helix 1.13 pae 0.29 i_pae 0.30 con 3.20 i_con 2.87 plddt 0.67 ptm 0.88 i_ptm 0.68 rg 1.78\n",
            "131 models [1] recycles 1 hard 1 soft 0 temp 1 loss 4.94 helix 1.50 pae 0.19 i_pae 0.21 con 2.21 i_con 2.47 plddt 0.81 ptm 0.90 i_ptm 0.78 rg 1.94\n",
            "132 models [2] recycles 1 hard 1 soft 0 temp 1 loss 7.70 helix 1.04 pae 0.60 i_pae 0.66 con 3.52 i_con 4.00 plddt 0.41 ptm 0.78 i_ptm 0.23 rg 0.28\n",
            "133 models [0] recycles 1 hard 1 soft 0 temp 1 loss 5.52 helix 1.38 pae 0.25 i_pae 0.28 con 2.32 i_con 2.84 plddt 0.74 ptm 0.87 i_ptm 0.66 rg 2.00\n",
            "134 models [4] recycles 1 hard 1 soft 0 temp 1 loss 6.85 helix 1.11 pae 0.41 i_pae 0.46 con 3.05 i_con 3.37 plddt 0.56 ptm 0.83 i_ptm 0.44 rg 1.62\n",
            "135 models [0] recycles 1 hard 1 soft 0 temp 1 loss 5.38 helix 1.30 pae 0.23 i_pae 0.25 con 2.32 i_con 2.72 plddt 0.74 ptm 0.88 i_ptm 0.71 rg 1.89\n",
            "136 models [2] recycles 1 hard 1 soft 0 temp 1 loss 8.36 helix 1.31 pae 0.65 i_pae 0.68 con 4.06 i_con 4.01 plddt 0.32 ptm 0.78 i_ptm 0.22 rg 0.81\n",
            "137 models [1] recycles 1 hard 1 soft 0 temp 1 loss 7.14 helix 1.09 pae 0.59 i_pae 0.68 con 2.67 i_con 4.09 plddt 0.50 ptm 0.78 i_ptm 0.20 rg 1.04\n",
            "138 models [3] recycles 1 hard 1 soft 0 temp 1 loss 7.79 helix 1.08 pae 0.57 i_pae 0.63 con 3.42 i_con 3.97 plddt 0.43 ptm 0.80 i_ptm 0.27 rg 1.09\n",
            "139 models [2] recycles 1 hard 1 soft 0 temp 1 loss 8.14 helix 1.07 pae 0.63 i_pae 0.67 con 3.90 i_con 4.02 plddt 0.36 ptm 0.78 i_ptm 0.22 rg 0.36\n",
            "140 models [2] recycles 1 hard 1 soft 0 temp 1 loss 7.94 helix 1.02 pae 0.61 i_pae 0.66 con 3.70 i_con 3.99 plddt 0.39 ptm 0.79 i_ptm 0.23 rg 0.49\n",
            "Trajectory successful, final pLDDT: 0.89\n",
            "Starting trajectory took: 0 hours, 5 minutes, 34 seconds\n",
            "\n",
            "Fixing interface residues: B2,B3,B4,B5,B6,B7,B10,B11,B14,B15,B18,B19,B21,B22,B23,B25,B26,B30,B31,B32,B34,B35,B38,B39,B42,B43,B46,B47\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s697335_mpnn1, skipping interface scoring\n",
            "No accepted MPNN designs found for this trajectory.\n",
            "Design and validation of trajectory 6ARU_l48_s697335 took: 0 hours, 1 minutes, 14 seconds\n",
            "Starting trajectory: 6ARU_l48_s860453\n",
            "Stage 1: Test Logits\n",
            "1 models [3] recycles 1 hard 0 soft 0.02 temp 1 loss 10.24 helix 1.46 pae 0.70 i_pae 0.72 con 4.37 i_con 4.08 plddt 0.29 ptm 0.78 i_ptm 0.21 rg 5.90\n",
            "2 models [1] recycles 1 hard 0 soft 0.04 temp 1 loss 10.94 helix 1.21 pae 0.67 i_pae 0.70 con 4.61 i_con 4.22 plddt 0.41 ptm 0.79 i_ptm 0.24 rg 6.81\n",
            "3 models [1] recycles 1 hard 0 soft 0.05 temp 1 loss 9.80 helix 1.20 pae 0.72 i_pae 0.75 con 4.40 i_con 4.36 plddt 0.33 ptm 0.78 i_ptm 0.19 rg 3.09\n",
            "4 models [0] recycles 1 hard 0 soft 0.07 temp 1 loss 8.92 helix 1.25 pae 0.69 i_pae 0.72 con 4.35 i_con 4.22 plddt 0.33 ptm 0.78 i_ptm 0.21 rg 0.89\n",
            "5 models [4] recycles 1 hard 0 soft 0.09 temp 1 loss 8.38 helix 0.95 pae 0.67 i_pae 0.70 con 4.30 i_con 4.03 plddt 0.33 ptm 0.78 i_ptm 0.22 rg -0.35\n",
            "6 models [3] recycles 1 hard 0 soft 0.11 temp 1 loss 8.71 helix 1.35 pae 0.69 i_pae 0.71 con 4.24 i_con 4.01 plddt 0.30 ptm 0.78 i_ptm 0.22 rg 1.37\n",
            "7 models [4] recycles 1 hard 0 soft 0.13 temp 1 loss 7.46 helix 2.38 pae 0.65 i_pae 0.68 con 3.90 i_con 3.96 plddt 0.30 ptm 0.78 i_ptm 0.23 rg -0.44\n",
            "8 models [1] recycles 1 hard 0 soft 0.14 temp 1 loss 7.29 helix 3.02 pae 0.65 i_pae 0.70 con 3.61 i_con 4.09 plddt 0.33 ptm 0.78 i_ptm 0.22 rg 0.21\n",
            "9 models [3] recycles 1 hard 0 soft 0.16 temp 1 loss 7.18 helix 2.69 pae 0.61 i_pae 0.65 con 3.68 i_con 3.90 plddt 0.32 ptm 0.79 i_ptm 0.26 rg -0.02\n",
            "10 models [4] recycles 1 hard 0 soft 0.18 temp 1 loss 6.90 helix 3.02 pae 0.62 i_pae 0.66 con 3.53 i_con 3.92 plddt 0.34 ptm 0.78 i_ptm 0.25 rg -0.23\n",
            "11 models [1] recycles 1 hard 0 soft 0.20 temp 1 loss 6.65 helix 3.48 pae 0.62 i_pae 0.68 con 3.11 i_con 4.07 plddt 0.41 ptm 0.78 i_ptm 0.22 rg 0.31\n",
            "12 models [1] recycles 1 hard 0 soft 0.22 temp 1 loss 6.82 helix 3.27 pae 0.62 i_pae 0.67 con 3.24 i_con 4.03 plddt 0.40 ptm 0.79 i_ptm 0.23 rg 0.39\n",
            "13 models [2] recycles 1 hard 0 soft 0.23 temp 1 loss 6.47 helix 3.48 pae 0.62 i_pae 0.67 con 3.06 i_con 3.97 plddt 0.40 ptm 0.78 i_ptm 0.23 rg 0.26\n",
            "14 models [0] recycles 1 hard 0 soft 0.25 temp 1 loss 6.55 helix 3.89 pae 0.64 i_pae 0.70 con 3.10 i_con 4.09 plddt 0.39 ptm 0.77 i_ptm 0.20 rg 0.32\n",
            "15 models [2] recycles 1 hard 0 soft 0.27 temp 1 loss 6.16 helix 4.19 pae 0.59 i_pae 0.64 con 3.13 i_con 3.80 plddt 0.40 ptm 0.78 i_ptm 0.26 rg 0.30\n",
            "16 models [3] recycles 1 hard 0 soft 0.29 temp 1 loss 6.15 helix 4.13 pae 0.58 i_pae 0.64 con 2.89 i_con 3.84 plddt 0.45 ptm 0.79 i_ptm 0.24 rg 0.89\n",
            "17 models [2] recycles 1 hard 0 soft 0.31 temp 1 loss 5.97 helix 4.34 pae 0.59 i_pae 0.65 con 2.74 i_con 3.86 plddt 0.46 ptm 0.78 i_ptm 0.24 rg 0.93\n",
            "18 models [4] recycles 1 hard 0 soft 0.32 temp 1 loss 5.67 helix 4.58 pae 0.58 i_pae 0.65 con 2.50 i_con 3.82 plddt 0.50 ptm 0.78 i_ptm 0.24 rg 1.13\n",
            "19 models [4] recycles 1 hard 0 soft 0.34 temp 1 loss 5.61 helix 4.64 pae 0.57 i_pae 0.64 con 2.49 i_con 3.78 plddt 0.51 ptm 0.78 i_ptm 0.25 rg 1.17\n",
            "20 models [3] recycles 1 hard 0 soft 0.36 temp 1 loss 5.34 helix 5.13 pae 0.57 i_pae 0.64 con 2.34 i_con 3.88 plddt 0.53 ptm 0.79 i_ptm 0.25 rg 0.96\n",
            "21 models [2] recycles 1 hard 0 soft 0.38 temp 1 loss 5.35 helix 5.35 pae 0.59 i_pae 0.67 con 2.24 i_con 3.95 plddt 0.55 ptm 0.77 i_ptm 0.21 rg 1.28\n",
            "22 models [1] recycles 1 hard 0 soft 0.40 temp 1 loss 5.44 helix 5.03 pae 0.56 i_pae 0.63 con 2.40 i_con 3.83 plddt 0.51 ptm 0.79 i_ptm 0.25 rg 1.13\n",
            "23 models [3] recycles 1 hard 0 soft 0.41 temp 1 loss 5.11 helix 5.41 pae 0.55 i_pae 0.63 con 2.18 i_con 3.84 plddt 0.57 ptm 0.79 i_ptm 0.25 rg 1.14\n",
            "24 models [2] recycles 1 hard 0 soft 0.43 temp 1 loss 5.01 helix 5.47 pae 0.53 i_pae 0.61 con 2.09 i_con 3.77 plddt 0.61 ptm 0.78 i_ptm 0.26 rg 1.50\n",
            "25 models [1] recycles 1 hard 0 soft 0.45 temp 1 loss 4.54 helix 5.62 pae 0.44 i_pae 0.51 con 1.97 i_con 3.38 plddt 0.68 ptm 0.81 i_ptm 0.38 rg 1.98\n",
            "26 models [2] recycles 1 hard 0 soft 0.47 temp 1 loss 4.46 helix 6.08 pae 0.48 i_pae 0.57 con 1.88 i_con 3.56 plddt 0.66 ptm 0.79 i_ptm 0.30 rg 1.76\n",
            "27 models [2] recycles 1 hard 0 soft 0.49 temp 1 loss 4.25 helix 6.37 pae 0.47 i_pae 0.55 con 1.82 i_con 3.51 plddt 0.68 ptm 0.79 i_ptm 0.31 rg 1.76\n",
            "28 models [4] recycles 1 hard 0 soft 0.50 temp 1 loss 3.90 helix 5.60 pae 0.31 i_pae 0.34 con 1.90 i_con 2.81 plddt 0.78 ptm 0.85 i_ptm 0.61 rg 2.24\n",
            "29 models [1] recycles 1 hard 0 soft 0.52 temp 1 loss 3.09 helix 6.43 pae 0.23 i_pae 0.25 con 1.76 i_con 2.39 plddt 0.82 ptm 0.89 i_ptm 0.78 rg 2.42\n",
            "30 models [2] recycles 1 hard 0 soft 0.54 temp 1 loss 3.39 helix 6.57 pae 0.28 i_pae 0.32 con 1.78 i_con 2.71 plddt 0.80 ptm 0.86 i_ptm 0.66 rg 2.30\n",
            "31 models [2] recycles 1 hard 0 soft 0.56 temp 1 loss 3.48 helix 6.23 pae 0.24 i_pae 0.27 con 1.89 i_con 2.61 plddt 0.80 ptm 0.88 i_ptm 0.74 rg 2.32\n",
            "32 models [3] recycles 1 hard 0 soft 0.58 temp 1 loss 3.35 helix 6.63 pae 0.26 i_pae 0.29 con 1.78 i_con 2.69 plddt 0.82 ptm 0.87 i_ptm 0.69 rg 2.36\n",
            "33 models [1] recycles 1 hard 0 soft 0.59 temp 1 loss 2.75 helix 6.61 pae 0.19 i_pae 0.20 con 1.75 i_con 2.13 plddt 0.86 ptm 0.91 i_ptm 0.85 rg 2.44\n",
            "34 models [4] recycles 1 hard 0 soft 0.61 temp 1 loss 2.79 helix 6.65 pae 0.19 i_pae 0.21 con 1.75 i_con 2.17 plddt 0.87 ptm 0.91 i_ptm 0.85 rg 2.49\n",
            "35 models [3] recycles 1 hard 0 soft 0.63 temp 1 loss 7.55 helix 2.60 pae 0.63 i_pae 0.66 con 3.83 i_con 3.93 plddt 0.34 ptm 0.79 i_ptm 0.25 rg 0.54\n",
            "36 models [1] recycles 1 hard 0 soft 0.65 temp 1 loss 3.80 helix 5.49 pae 0.26 i_pae 0.29 con 1.97 i_con 2.58 plddt 0.79 ptm 0.88 i_ptm 0.72 rg 2.42\n",
            "37 models [1] recycles 1 hard 0 soft 0.67 temp 1 loss 3.21 helix 6.33 pae 0.22 i_pae 0.25 con 1.81 i_con 2.44 plddt 0.83 ptm 0.89 i_ptm 0.77 rg 2.43\n",
            "38 models [4] recycles 1 hard 0 soft 0.68 temp 1 loss 3.08 helix 6.41 pae 0.21 i_pae 0.22 con 1.79 i_con 2.36 plddt 0.86 ptm 0.89 i_ptm 0.80 rg 2.41\n",
            "39 models [0] recycles 1 hard 0 soft 0.70 temp 1 loss 2.54 helix 6.81 pae 0.18 i_pae 0.19 con 1.67 i_con 2.08 plddt 0.88 ptm 0.91 i_ptm 0.85 rg 2.43\n",
            "40 models [3] recycles 1 hard 0 soft 0.72 temp 1 loss 2.86 helix 6.92 pae 0.20 i_pae 0.21 con 1.73 i_con 2.33 plddt 0.86 ptm 0.90 i_ptm 0.81 rg 2.51\n",
            "41 models [0] recycles 1 hard 0 soft 0.74 temp 1 loss 2.49 helix 6.75 pae 0.17 i_pae 0.18 con 1.65 i_con 2.01 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 2.50\n",
            "42 models [3] recycles 1 hard 0 soft 0.76 temp 1 loss 5.09 helix 5.52 pae 0.53 i_pae 0.61 con 2.15 i_con 3.82 plddt 0.58 ptm 0.79 i_ptm 0.26 rg 1.41\n",
            "43 models [2] recycles 1 hard 0 soft 0.77 temp 1 loss 2.59 helix 7.16 pae 0.19 i_pae 0.21 con 1.72 i_con 2.17 plddt 0.87 ptm 0.90 i_ptm 0.84 rg 2.45\n",
            "44 models [3] recycles 1 hard 0 soft 0.79 temp 1 loss 2.21 helix 7.41 pae 0.17 i_pae 0.18 con 1.62 i_con 1.95 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 2.51\n",
            "45 models [0] recycles 1 hard 0 soft 0.81 temp 1 loss 2.37 helix 6.92 pae 0.17 i_pae 0.19 con 1.63 i_con 1.97 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 2.47\n",
            "46 models [1] recycles 1 hard 0 soft 0.83 temp 1 loss 2.53 helix 6.91 pae 0.18 i_pae 0.19 con 1.67 i_con 2.08 plddt 0.87 ptm 0.91 i_ptm 0.86 rg 2.48\n",
            "47 models [0] recycles 1 hard 0 soft 0.85 temp 1 loss 2.79 helix 6.65 pae 0.21 i_pae 0.23 con 1.64 i_con 2.29 plddt 0.86 ptm 0.89 i_ptm 0.78 rg 2.40\n",
            "48 models [4] recycles 1 hard 0 soft 0.86 temp 1 loss 2.34 helix 7.37 pae 0.17 i_pae 0.18 con 1.65 i_con 2.06 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 2.45\n",
            "49 models [0] recycles 1 hard 0 soft 0.88 temp 1 loss 2.58 helix 6.86 pae 0.18 i_pae 0.19 con 1.73 i_con 2.09 plddt 0.86 ptm 0.91 i_ptm 0.85 rg 2.38\n",
            "50 models [0] recycles 1 hard 0 soft 0.90 temp 1 loss 3.22 helix 6.26 pae 0.23 i_pae 0.25 con 1.83 i_con 2.44 plddt 0.81 ptm 0.89 i_ptm 0.77 rg 2.25\n",
            "Initial trajectory pLDDT good, continuing: 0.89\n",
            "Beta sheeted trajectory detected, optimising settings\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [0] recycles 3 hard 0 soft 0.04 temp 1 loss 3.01 helix 6.13 pae 0.20 i_pae 0.22 con 1.77 i_con 2.21 plddt 0.86 ptm 0.90 i_ptm 0.81 rg 2.46\n",
            "52 models [4] recycles 3 hard 0 soft 0.08 temp 1 loss 3.45 helix 5.71 pae 0.22 i_pae 0.24 con 1.91 i_con 2.37 plddt 0.83 ptm 0.90 i_ptm 0.79 rg 2.48\n",
            "53 models [3] recycles 3 hard 0 soft 0.12 temp 1 loss 2.51 helix 6.95 pae 0.18 i_pae 0.20 con 1.66 i_con 2.09 plddt 0.89 ptm 0.90 i_ptm 0.85 rg 2.47\n",
            "54 models [2] recycles 3 hard 0 soft 0.16 temp 1 loss 2.47 helix 7.26 pae 0.18 i_pae 0.20 con 1.62 i_con 2.20 plddt 0.89 ptm 0.89 i_ptm 0.82 rg 2.39\n",
            "55 models [1] recycles 3 hard 0 soft 0.20 temp 1 loss 2.21 helix 7.12 pae 0.16 i_pae 0.18 con 1.53 i_con 1.97 plddt 0.90 ptm 0.91 i_ptm 0.87 rg 2.45\n",
            "56 models [4] recycles 3 hard 0 soft 0.24 temp 1 loss 2.33 helix 7.07 pae 0.17 i_pae 0.18 con 1.58 i_con 2.06 plddt 0.90 ptm 0.90 i_ptm 0.85 rg 2.36\n",
            "57 models [2] recycles 3 hard 0 soft 0.28 temp 1 loss 1.97 helix 7.65 pae 0.16 i_pae 0.17 con 1.54 i_con 1.92 plddt 0.91 ptm 0.90 i_ptm 0.87 rg 2.38\n",
            "58 models [1] recycles 3 hard 0 soft 0.32 temp 1 loss 2.00 helix 7.33 pae 0.16 i_pae 0.17 con 1.52 i_con 1.87 plddt 0.91 ptm 0.91 i_ptm 0.88 rg 2.41\n",
            "59 models [2] recycles 3 hard 0 soft 0.36 temp 1 loss 1.95 helix 7.72 pae 0.16 i_pae 0.17 con 1.53 i_con 1.91 plddt 0.91 ptm 0.90 i_ptm 0.87 rg 2.45\n",
            "60 models [1] recycles 3 hard 0 soft 0.40 temp 1 loss 2.03 helix 7.42 pae 0.16 i_pae 0.17 con 1.52 i_con 1.91 plddt 0.91 ptm 0.91 i_ptm 0.87 rg 2.42\n",
            "61 models [0] recycles 3 hard 0 soft 0.44 temp 1 loss 2.13 helix 7.36 pae 0.17 i_pae 0.19 con 1.52 i_con 2.00 plddt 0.90 ptm 0.90 i_ptm 0.85 rg 2.39\n",
            "62 models [4] recycles 3 hard 0 soft 0.48 temp 1 loss 2.04 helix 7.41 pae 0.16 i_pae 0.17 con 1.52 i_con 1.92 plddt 0.91 ptm 0.91 i_ptm 0.87 rg 2.41\n",
            "63 models [2] recycles 3 hard 0 soft 0.52 temp 1 loss 1.94 helix 7.76 pae 0.16 i_pae 0.17 con 1.54 i_con 1.92 plddt 0.91 ptm 0.90 i_ptm 0.87 rg 2.40\n",
            "64 models [0] recycles 3 hard 0 soft 0.56 temp 1 loss 2.19 helix 7.05 pae 0.16 i_pae 0.18 con 1.58 i_con 1.91 plddt 0.90 ptm 0.92 i_ptm 0.88 rg 2.40\n",
            "65 models [1] recycles 3 hard 0 soft 0.60 temp 1 loss 2.17 helix 7.38 pae 0.16 i_pae 0.17 con 1.55 i_con 2.00 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 2.44\n",
            "66 models [0] recycles 3 hard 0 soft 0.64 temp 1 loss 2.33 helix 7.26 pae 0.17 i_pae 0.19 con 1.58 i_con 2.10 plddt 0.89 ptm 0.90 i_ptm 0.83 rg 2.39\n",
            "67 models [4] recycles 3 hard 0 soft 0.68 temp 1 loss 2.09 helix 7.47 pae 0.16 i_pae 0.17 con 1.56 i_con 1.95 plddt 0.91 ptm 0.90 i_ptm 0.86 rg 2.41\n",
            "68 models [0] recycles 3 hard 0 soft 0.72 temp 1 loss 4.42 helix 4.86 pae 0.33 i_pae 0.37 con 2.08 i_con 2.99 plddt 0.74 ptm 0.85 i_ptm 0.57 rg 2.00\n",
            "69 models [4] recycles 3 hard 0 soft 0.76 temp 1 loss 2.23 helix 7.42 pae 0.17 i_pae 0.19 con 1.59 i_con 2.05 plddt 0.90 ptm 0.90 i_ptm 0.84 rg 2.37\n",
            "70 models [1] recycles 3 hard 0 soft 0.80 temp 1 loss 3.62 helix 5.32 pae 0.24 i_pae 0.25 con 1.95 i_con 2.49 plddt 0.81 ptm 0.89 i_ptm 0.77 rg 2.08\n",
            "71 models [3] recycles 3 hard 0 soft 0.84 temp 1 loss 2.13 helix 7.66 pae 0.17 i_pae 0.19 con 1.57 i_con 2.02 plddt 0.90 ptm 0.91 i_ptm 0.85 rg 2.43\n",
            "72 models [3] recycles 3 hard 0 soft 0.88 temp 1 loss 3.77 helix 5.38 pae 0.24 i_pae 0.26 con 2.01 i_con 2.57 plddt 0.81 ptm 0.89 i_ptm 0.77 rg 2.14\n",
            "73 models [1] recycles 3 hard 0 soft 0.92 temp 1 loss 2.49 helix 6.85 pae 0.18 i_pae 0.19 con 1.62 i_con 2.10 plddt 0.89 ptm 0.90 i_ptm 0.84 rg 2.41\n",
            "74 models [3] recycles 3 hard 0 soft 0.96 temp 1 loss 2.49 helix 7.05 pae 0.18 i_pae 0.19 con 1.67 i_con 2.10 plddt 0.88 ptm 0.90 i_ptm 0.84 rg 2.43\n",
            "75 models [1] recycles 3 hard 0 soft 1 temp 1 loss 6.44 helix 3.54 pae 0.55 i_pae 0.61 con 2.98 i_con 3.88 plddt 0.49 ptm 0.79 i_ptm 0.28 rg 0.87\n",
            "Optimised logit trajectory pLDDT: 0.91\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [2] recycles 3 hard 0 soft 1 temp 0.96 loss 6.07 helix 3.73 pae 0.54 i_pae 0.60 con 2.90 i_con 3.79 plddt 0.49 ptm 0.79 i_ptm 0.29 rg 0.45\n",
            "77 models [4] recycles 3 hard 0 soft 1 temp 0.91 loss 5.95 helix 3.71 pae 0.49 i_pae 0.54 con 2.87 i_con 3.54 plddt 0.53 ptm 0.81 i_ptm 0.38 rg 1.05\n",
            "78 models [2] recycles 3 hard 0 soft 1 temp 0.87 loss 4.49 helix 5.16 pae 0.32 i_pae 0.34 con 2.33 i_con 2.83 plddt 0.69 ptm 0.86 i_ptm 0.64 rg 2.19\n",
            "79 models [4] recycles 3 hard 0 soft 1 temp 0.83 loss 3.01 helix 6.53 pae 0.22 i_pae 0.24 con 1.72 i_con 2.42 plddt 0.85 ptm 0.89 i_ptm 0.76 rg 2.28\n",
            "80 models [1] recycles 3 hard 0 soft 1 temp 0.79 loss 4.08 helix 4.67 pae 0.26 i_pae 0.28 con 2.18 i_con 2.56 plddt 0.77 ptm 0.89 i_ptm 0.75 rg 1.93\n",
            "81 models [4] recycles 3 hard 0 soft 1 temp 0.75 loss 2.65 helix 7.06 pae 0.19 i_pae 0.21 con 1.68 i_con 2.27 plddt 0.87 ptm 0.89 i_ptm 0.80 rg 2.36\n",
            "82 models [3] recycles 3 hard 0 soft 1 temp 0.72 loss 4.31 helix 5.44 pae 0.36 i_pae 0.41 con 2.02 i_con 3.13 plddt 0.73 ptm 0.84 i_ptm 0.52 rg 1.84\n",
            "83 models [1] recycles 3 hard 0 soft 1 temp 0.68 loss 3.60 helix 5.54 pae 0.24 i_pae 0.26 con 1.92 i_con 2.54 plddt 0.81 ptm 0.89 i_ptm 0.74 rg 2.17\n",
            "84 models [1] recycles 3 hard 0 soft 1 temp 0.64 loss 4.09 helix 4.69 pae 0.25 i_pae 0.26 con 2.22 i_con 2.54 plddt 0.77 ptm 0.89 i_ptm 0.76 rg 1.95\n",
            "85 models [0] recycles 3 hard 0 soft 1 temp 0.61 loss 3.94 helix 5.07 pae 0.26 i_pae 0.29 con 2.10 i_con 2.61 plddt 0.77 ptm 0.88 i_ptm 0.71 rg 1.92\n",
            "86 models [3] recycles 3 hard 0 soft 1 temp 0.58 loss 2.40 helix 7.21 pae 0.18 i_pae 0.20 con 1.65 i_con 2.12 plddt 0.88 ptm 0.90 i_ptm 0.84 rg 2.30\n",
            "87 models [0] recycles 3 hard 0 soft 1 temp 0.54 loss 2.65 helix 6.66 pae 0.19 i_pae 0.21 con 1.65 i_con 2.19 plddt 0.87 ptm 0.89 i_ptm 0.81 rg 2.28\n",
            "88 models [1] recycles 3 hard 0 soft 1 temp 0.51 loss 3.46 helix 5.50 pae 0.21 i_pae 0.23 con 1.90 i_con 2.39 plddt 0.82 ptm 0.90 i_ptm 0.79 rg 2.25\n",
            "89 models [4] recycles 3 hard 0 soft 1 temp 0.48 loss 2.43 helix 7.04 pae 0.18 i_pae 0.20 con 1.60 i_con 2.14 plddt 0.88 ptm 0.90 i_ptm 0.84 rg 2.30\n",
            "90 models [0] recycles 3 hard 0 soft 1 temp 0.45 loss 2.38 helix 7.05 pae 0.18 i_pae 0.20 con 1.57 i_con 2.10 plddt 0.89 ptm 0.90 i_ptm 0.84 rg 2.38\n",
            "91 models [1] recycles 3 hard 0 soft 1 temp 0.42 loss 2.12 helix 7.27 pae 0.16 i_pae 0.17 con 1.55 i_con 1.93 plddt 0.91 ptm 0.91 i_ptm 0.87 rg 2.42\n",
            "92 models [4] recycles 3 hard 0 soft 1 temp 0.39 loss 2.72 helix 6.81 pae 0.21 i_pae 0.23 con 1.64 i_con 2.31 plddt 0.86 ptm 0.89 i_ptm 0.78 rg 2.27\n",
            "93 models [3] recycles 3 hard 0 soft 1 temp 0.37 loss 2.57 helix 6.96 pae 0.19 i_pae 0.20 con 1.67 i_con 2.18 plddt 0.87 ptm 0.90 i_ptm 0.82 rg 2.30\n",
            "94 models [3] recycles 3 hard 0 soft 1 temp 0.34 loss 4.24 helix 4.86 pae 0.29 i_pae 0.30 con 2.31 i_con 2.64 plddt 0.72 ptm 0.88 i_ptm 0.72 rg 1.88\n",
            "95 models [2] recycles 3 hard 0 soft 1 temp 0.32 loss 3.01 helix 6.40 pae 0.22 i_pae 0.24 con 1.74 i_con 2.37 plddt 0.85 ptm 0.89 i_ptm 0.78 rg 2.24\n",
            "96 models [2] recycles 3 hard 0 soft 1 temp 0.29 loss 2.65 helix 7.02 pae 0.20 i_pae 0.22 con 1.65 i_con 2.29 plddt 0.86 ptm 0.89 i_ptm 0.80 rg 2.28\n",
            "97 models [1] recycles 3 hard 0 soft 1 temp 0.27 loss 4.18 helix 4.74 pae 0.27 i_pae 0.29 con 2.09 i_con 2.70 plddt 0.77 ptm 0.88 i_ptm 0.71 rg 2.15\n",
            "98 models [1] recycles 3 hard 0 soft 1 temp 0.25 loss 3.62 helix 5.42 pae 0.24 i_pae 0.26 con 1.91 i_con 2.55 plddt 0.80 ptm 0.89 i_ptm 0.75 rg 2.13\n",
            "99 models [1] recycles 3 hard 0 soft 1 temp 0.23 loss 4.04 helix 4.86 pae 0.26 i_pae 0.28 con 2.04 i_con 2.64 plddt 0.77 ptm 0.88 i_ptm 0.73 rg 2.14\n",
            "100 models [4] recycles 3 hard 0 soft 1 temp 0.21 loss 2.53 helix 6.85 pae 0.18 i_pae 0.20 con 1.62 i_con 2.16 plddt 0.88 ptm 0.90 i_ptm 0.83 rg 2.31\n",
            "101 models [2] recycles 3 hard 0 soft 1 temp 0.19 loss 2.79 helix 6.81 pae 0.21 i_pae 0.23 con 1.64 i_con 2.38 plddt 0.86 ptm 0.88 i_ptm 0.77 rg 2.30\n",
            "102 models [4] recycles 3 hard 0 soft 1 temp 0.17 loss 2.54 helix 6.92 pae 0.18 i_pae 0.20 con 1.62 i_con 2.18 plddt 0.88 ptm 0.90 i_ptm 0.82 rg 2.33\n",
            "103 models [2] recycles 3 hard 0 soft 1 temp 0.15 loss 2.82 helix 6.73 pae 0.20 i_pae 0.23 con 1.67 i_con 2.35 plddt 0.86 ptm 0.89 i_ptm 0.79 rg 2.32\n",
            "104 models [1] recycles 3 hard 0 soft 1 temp 0.14 loss 2.36 helix 6.93 pae 0.17 i_pae 0.19 con 1.58 i_con 2.04 plddt 0.89 ptm 0.91 i_ptm 0.85 rg 2.38\n",
            "105 models [2] recycles 3 hard 0 soft 1 temp 0.12 loss 2.74 helix 6.83 pae 0.20 i_pae 0.23 con 1.67 i_con 2.31 plddt 0.86 ptm 0.89 i_ptm 0.80 rg 2.27\n",
            "106 models [0] recycles 3 hard 0 soft 1 temp 0.11 loss 2.43 helix 6.88 pae 0.19 i_pae 0.21 con 1.55 i_con 2.14 plddt 0.87 ptm 0.90 i_ptm 0.82 rg 2.27\n",
            "107 models [4] recycles 3 hard 0 soft 1 temp 0.09 loss 2.88 helix 6.56 pae 0.21 i_pae 0.24 con 1.64 i_con 2.39 plddt 0.86 ptm 0.89 i_ptm 0.77 rg 2.29\n",
            "108 models [3] recycles 3 hard 0 soft 1 temp 0.08 loss 6.05 helix 3.96 pae 0.57 i_pae 0.62 con 2.86 i_con 3.85 plddt 0.47 ptm 0.79 i_ptm 0.27 rg 0.48\n",
            "109 models [2] recycles 3 hard 0 soft 1 temp 0.07 loss 2.75 helix 6.81 pae 0.20 i_pae 0.22 con 1.64 i_con 2.33 plddt 0.87 ptm 0.89 i_ptm 0.79 rg 2.31\n",
            "110 models [4] recycles 3 hard 0 soft 1 temp 0.06 loss 2.48 helix 6.88 pae 0.18 i_pae 0.20 con 1.57 i_con 2.18 plddt 0.89 ptm 0.90 i_ptm 0.83 rg 2.29\n",
            "111 models [0] recycles 3 hard 0 soft 1 temp 0.05 loss 2.60 helix 6.61 pae 0.19 i_pae 0.21 con 1.59 i_con 2.19 plddt 0.87 ptm 0.89 i_ptm 0.81 rg 2.26\n",
            "112 models [4] recycles 3 hard 0 soft 1 temp 0.04 loss 2.85 helix 6.58 pae 0.20 i_pae 0.23 con 1.67 i_con 2.34 plddt 0.87 ptm 0.89 i_ptm 0.79 rg 2.29\n",
            "113 models [3] recycles 3 hard 0 soft 1 temp 0.03 loss 2.86 helix 6.70 pae 0.21 i_pae 0.23 con 1.65 i_con 2.40 plddt 0.86 ptm 0.89 i_ptm 0.77 rg 2.31\n",
            "114 models [4] recycles 3 hard 0 soft 1 temp 0.03 loss 2.86 helix 6.57 pae 0.21 i_pae 0.23 con 1.65 i_con 2.37 plddt 0.86 ptm 0.89 i_ptm 0.78 rg 2.29\n",
            "115 models [1] recycles 3 hard 0 soft 1 temp 0.02 loss 2.55 helix 6.81 pae 0.19 i_pae 0.20 con 1.60 i_con 2.18 plddt 0.87 ptm 0.90 i_ptm 0.82 rg 2.31\n",
            "116 models [3] recycles 3 hard 0 soft 1 temp 0.02 loss 2.81 helix 6.71 pae 0.21 i_pae 0.23 con 1.66 i_con 2.34 plddt 0.86 ptm 0.89 i_ptm 0.77 rg 2.29\n",
            "117 models [4] recycles 3 hard 0 soft 1 temp 0.01 loss 3.24 helix 6.15 pae 0.24 i_pae 0.27 con 1.72 i_con 2.53 plddt 0.84 ptm 0.88 i_ptm 0.73 rg 2.26\n",
            "118 models [2] recycles 3 hard 0 soft 1 temp 0.01 loss 6.04 helix 4.03 pae 0.57 i_pae 0.63 con 2.86 i_con 3.89 plddt 0.46 ptm 0.78 i_ptm 0.26 rg 0.38\n",
            "119 models [4] recycles 3 hard 0 soft 1 temp 0.01 loss 2.99 helix 6.42 pae 0.22 i_pae 0.25 con 1.68 i_con 2.42 plddt 0.85 ptm 0.88 i_ptm 0.76 rg 2.21\n",
            "120 models [0] recycles 3 hard 0 soft 1 temp 0.01 loss 2.68 helix 6.63 pae 0.20 i_pae 0.22 con 1.59 i_con 2.26 plddt 0.86 ptm 0.89 i_ptm 0.78 rg 2.32\n",
            "Softmax trajectory pLDDT good, continuing: 0.91\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [1] recycles 3 hard 1 soft 1 temp 0.01 loss 2.25 helix 6.99 pae 0.16 i_pae 0.18 con 1.55 i_con 2.00 plddt 0.88 ptm 0.91 i_ptm 0.86 rg 2.34\n",
            "122 models [3] recycles 3 hard 1 soft 1 temp 0.01 loss 2.41 helix 7.14 pae 0.18 i_pae 0.19 con 1.58 i_con 2.15 plddt 0.87 ptm 0.91 i_ptm 0.83 rg 2.36\n",
            "123 models [4] recycles 3 hard 1 soft 1 temp 0.01 loss 6.08 helix 3.95 pae 0.56 i_pae 0.62 con 2.81 i_con 3.83 plddt 0.40 ptm 0.79 i_ptm 0.27 rg 0.80\n",
            "124 models [1] recycles 3 hard 1 soft 1 temp 0.01 loss 6.35 helix 3.74 pae 0.56 i_pae 0.62 con 3.02 i_con 3.91 plddt 0.40 ptm 0.80 i_ptm 0.27 rg 0.51\n",
            "125 models [0] recycles 3 hard 1 soft 1 temp 0.01 loss 6.29 helix 3.89 pae 0.58 i_pae 0.64 con 2.93 i_con 3.95 plddt 0.40 ptm 0.79 i_ptm 0.24 rg 0.60\n",
            "One-hot trajectory pLDDT good, continuing: 0.88\n",
            "Stage 4: PSSM Semigreedy Optimisation\n",
            "Running semigreedy optimization...\n",
            "126 models [3] recycles 3 hard 1 soft 0 temp 1 loss 3.18 helix 6.56 pae 0.26 i_pae 0.30 con 1.68 i_con 2.63 plddt 0.80 ptm 0.88 i_ptm 0.67 rg 2.22\n",
            "127 models [4] recycles 3 hard 1 soft 0 temp 1 loss 3.19 helix 6.42 pae 0.26 i_pae 0.29 con 1.68 i_con 2.60 plddt 0.80 ptm 0.88 i_ptm 0.69 rg 2.24\n",
            "128 models [4] recycles 3 hard 1 soft 0 temp 1 loss 3.18 helix 6.46 pae 0.26 i_pae 0.29 con 1.66 i_con 2.61 plddt 0.80 ptm 0.88 i_ptm 0.68 rg 2.24\n",
            "129 models [0] recycles 3 hard 1 soft 0 temp 1 loss 3.23 helix 6.29 pae 0.25 i_pae 0.28 con 1.69 i_con 2.58 plddt 0.79 ptm 0.88 i_ptm 0.69 rg 2.28\n",
            "130 models [0] recycles 3 hard 1 soft 0 temp 1 loss 3.27 helix 6.22 pae 0.25 i_pae 0.28 con 1.71 i_con 2.58 plddt 0.78 ptm 0.88 i_ptm 0.69 rg 2.28\n",
            "131 models [2] recycles 3 hard 1 soft 0 temp 1 loss 3.58 helix 6.02 pae 0.25 i_pae 0.28 con 1.85 i_con 2.66 plddt 0.79 ptm 0.88 i_ptm 0.71 rg 2.35\n",
            "132 models [2] recycles 3 hard 1 soft 0 temp 1 loss 3.26 helix 6.23 pae 0.22 i_pae 0.24 con 1.81 i_con 2.45 plddt 0.81 ptm 0.89 i_ptm 0.78 rg 2.43\n",
            "133 models [4] recycles 3 hard 1 soft 0 temp 1 loss 3.35 helix 6.24 pae 0.25 i_pae 0.27 con 1.75 i_con 2.63 plddt 0.80 ptm 0.88 i_ptm 0.70 rg 2.28\n",
            "134 models [1] recycles 3 hard 1 soft 0 temp 1 loss 2.84 helix 6.37 pae 0.18 i_pae 0.20 con 1.69 i_con 2.21 plddt 0.85 ptm 0.90 i_ptm 0.83 rg 2.45\n",
            "135 models [3] recycles 3 hard 1 soft 0 temp 1 loss 3.28 helix 6.25 pae 0.23 i_pae 0.26 con 1.78 i_con 2.52 plddt 0.82 ptm 0.89 i_ptm 0.74 rg 2.37\n",
            "136 models [1] recycles 3 hard 1 soft 0 temp 1 loss 2.79 helix 6.33 pae 0.18 i_pae 0.19 con 1.69 i_con 2.16 plddt 0.86 ptm 0.90 i_ptm 0.84 rg 2.41\n",
            "137 models [3] recycles 3 hard 1 soft 0 temp 1 loss 3.15 helix 6.26 pae 0.22 i_pae 0.25 con 1.75 i_con 2.45 plddt 0.82 ptm 0.89 i_ptm 0.76 rg 2.29\n",
            "138 models [4] recycles 3 hard 1 soft 0 temp 1 loss 3.52 helix 5.88 pae 0.27 i_pae 0.30 con 1.79 i_con 2.66 plddt 0.79 ptm 0.87 i_ptm 0.68 rg 2.22\n",
            "139 models [4] recycles 3 hard 1 soft 0 temp 1 loss 3.59 helix 5.86 pae 0.27 i_pae 0.31 con 1.81 i_con 2.68 plddt 0.78 ptm 0.87 i_ptm 0.66 rg 2.25\n",
            "140 models [4] recycles 3 hard 1 soft 0 temp 1 loss 3.81 helix 5.54 pae 0.28 i_pae 0.32 con 1.89 i_con 2.74 plddt 0.76 ptm 0.87 i_ptm 0.65 rg 2.19\n",
            "Trajectory successful, final pLDDT: 0.86\n",
            "Starting trajectory took: 0 hours, 6 minutes, 49 seconds\n",
            "\n",
            "Fixing interface residues: B2,B3,B4,B6,B8,B10,B12,B17,B19,B21,B23,B24,B25,B26,B27,B28,B30,B32,B40,B41,B42,B43,B44,B45,B46,B47,B48\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s860453_mpnn1, skipping interface scoring\n",
            "No accepted MPNN designs found for this trajectory.\n",
            "Design and validation of trajectory 6ARU_l48_s860453 took: 0 hours, 1 minutes, 14 seconds\n",
            "Starting trajectory: 6ARU_l48_s53979\n",
            "Stage 1: Test Logits\n",
            "1 models [2] recycles 1 hard 0 soft 0.02 temp 1 loss 10.56 helix 1.47 pae 0.73 i_pae 0.76 con 4.50 i_con 4.16 plddt 0.29 ptm 0.78 i_ptm 0.19 rg 6.22\n",
            "2 models [4] recycles 1 hard 0 soft 0.04 temp 1 loss 8.95 helix 0.96 pae 0.68 i_pae 0.72 con 4.33 i_con 4.11 plddt 0.34 ptm 0.78 i_ptm 0.21 rg 1.15\n",
            "3 models [0] recycles 1 hard 0 soft 0.05 temp 1 loss 8.60 helix 1.09 pae 0.61 i_pae 0.64 con 4.11 i_con 3.88 plddt 0.40 ptm 0.79 i_ptm 0.29 rg 1.79\n",
            "4 models [3] recycles 1 hard 0 soft 0.07 temp 1 loss 8.77 helix 1.45 pae 0.63 i_pae 0.65 con 4.09 i_con 3.93 plddt 0.34 ptm 0.80 i_ptm 0.28 rg 2.53\n",
            "5 models [2] recycles 1 hard 0 soft 0.09 temp 1 loss 8.42 helix 1.13 pae 0.63 i_pae 0.66 con 4.13 i_con 3.93 plddt 0.36 ptm 0.78 i_ptm 0.26 rg 0.93\n",
            "6 models [0] recycles 1 hard 0 soft 0.11 temp 1 loss 8.16 helix 0.79 pae 0.62 i_pae 0.67 con 3.86 i_con 3.97 plddt 0.39 ptm 0.78 i_ptm 0.23 rg 0.51\n",
            "7 models [3] recycles 1 hard 0 soft 0.13 temp 1 loss 8.25 helix 1.02 pae 0.62 i_pae 0.65 con 4.09 i_con 3.87 plddt 0.38 ptm 0.79 i_ptm 0.27 rg 0.61\n",
            "8 models [0] recycles 1 hard 0 soft 0.14 temp 1 loss 8.09 helix 0.99 pae 0.63 i_pae 0.67 con 3.92 i_con 4.01 plddt 0.37 ptm 0.78 i_ptm 0.23 rg 0.12\n",
            "9 models [3] recycles 1 hard 0 soft 0.16 temp 1 loss 7.82 helix 1.21 pae 0.63 i_pae 0.65 con 4.07 i_con 3.89 plddt 0.33 ptm 0.79 i_ptm 0.27 rg -0.66\n",
            "10 models [4] recycles 1 hard 0 soft 0.18 temp 1 loss 8.69 helix 0.97 pae 0.64 i_pae 0.67 con 4.11 i_con 3.91 plddt 0.35 ptm 0.78 i_ptm 0.23 rg 1.76\n",
            "11 models [4] recycles 1 hard 0 soft 0.20 temp 1 loss 7.80 helix 0.74 pae 0.59 i_pae 0.64 con 3.72 i_con 3.82 plddt 0.42 ptm 0.78 i_ptm 0.25 rg 0.28\n",
            "12 models [3] recycles 1 hard 0 soft 0.22 temp 1 loss 6.86 helix 0.88 pae 0.36 i_pae 0.37 con 3.22 i_con 2.97 plddt 0.65 ptm 0.87 i_ptm 0.65 rg 2.36\n",
            "13 models [2] recycles 1 hard 0 soft 0.23 temp 1 loss 6.22 helix 0.79 pae 0.33 i_pae 0.35 con 2.70 i_con 2.91 plddt 0.72 ptm 0.86 i_ptm 0.64 rg 2.12\n",
            "14 models [3] recycles 1 hard 0 soft 0.25 temp 1 loss 6.02 helix 0.80 pae 0.31 i_pae 0.32 con 2.60 i_con 2.79 plddt 0.72 ptm 0.87 i_ptm 0.68 rg 2.21\n",
            "15 models [3] recycles 1 hard 0 soft 0.27 temp 1 loss 7.00 helix 0.75 pae 0.57 i_pae 0.65 con 2.62 i_con 3.98 plddt 0.55 ptm 0.78 i_ptm 0.23 rg 0.83\n",
            "16 models [1] recycles 1 hard 0 soft 0.29 temp 1 loss 6.67 helix 0.80 pae 0.56 i_pae 0.65 con 2.23 i_con 3.91 plddt 0.61 ptm 0.77 i_ptm 0.21 rg 1.34\n",
            "17 models [1] recycles 1 hard 0 soft 0.31 temp 1 loss 6.68 helix 0.83 pae 0.51 i_pae 0.59 con 2.41 i_con 3.72 plddt 0.62 ptm 0.79 i_ptm 0.29 rg 1.56\n",
            "18 models [2] recycles 1 hard 0 soft 0.32 temp 1 loss 6.78 helix 0.81 pae 0.55 i_pae 0.63 con 2.36 i_con 3.87 plddt 0.61 ptm 0.77 i_ptm 0.24 rg 1.41\n",
            "19 models [2] recycles 1 hard 0 soft 0.34 temp 1 loss 6.53 helix 0.80 pae 0.50 i_pae 0.58 con 2.34 i_con 3.68 plddt 0.62 ptm 0.78 i_ptm 0.28 rg 1.39\n",
            "20 models [1] recycles 1 hard 0 soft 0.36 temp 1 loss 6.11 helix 0.86 pae 0.45 i_pae 0.52 con 1.98 i_con 3.57 plddt 0.69 ptm 0.80 i_ptm 0.33 rg 1.74\n",
            "21 models [2] recycles 1 hard 0 soft 0.38 temp 1 loss 6.26 helix 0.84 pae 0.52 i_pae 0.60 con 2.08 i_con 3.70 plddt 0.63 ptm 0.78 i_ptm 0.26 rg 1.29\n",
            "22 models [2] recycles 1 hard 0 soft 0.40 temp 1 loss 6.22 helix 0.79 pae 0.48 i_pae 0.56 con 2.11 i_con 3.60 plddt 0.65 ptm 0.79 i_ptm 0.29 rg 1.39\n",
            "23 models [4] recycles 1 hard 0 soft 0.41 temp 1 loss 6.22 helix 0.76 pae 0.47 i_pae 0.55 con 2.12 i_con 3.52 plddt 0.65 ptm 0.79 i_ptm 0.31 rg 1.66\n",
            "24 models [0] recycles 1 hard 0 soft 0.43 temp 1 loss 6.16 helix 0.81 pae 0.44 i_pae 0.51 con 2.15 i_con 3.47 plddt 0.66 ptm 0.80 i_ptm 0.37 rg 1.64\n",
            "25 models [4] recycles 1 hard 0 soft 0.45 temp 1 loss 6.04 helix 0.83 pae 0.43 i_pae 0.50 con 2.10 i_con 3.41 plddt 0.69 ptm 0.80 i_ptm 0.36 rg 1.63\n",
            "26 models [2] recycles 1 hard 0 soft 0.47 temp 1 loss 5.26 helix 0.75 pae 0.24 i_pae 0.27 con 1.99 i_con 2.71 plddt 0.84 ptm 0.87 i_ptm 0.71 rg 2.11\n",
            "27 models [0] recycles 1 hard 0 soft 0.49 temp 1 loss 6.18 helix 0.85 pae 0.45 i_pae 0.52 con 2.05 i_con 3.59 plddt 0.67 ptm 0.79 i_ptm 0.32 rg 1.66\n",
            "28 models [1] recycles 1 hard 0 soft 0.50 temp 1 loss 4.87 helix 0.77 pae 0.19 i_pae 0.22 con 1.80 i_con 2.56 plddt 0.85 ptm 0.89 i_ptm 0.76 rg 2.05\n",
            "29 models [1] recycles 1 hard 0 soft 0.52 temp 1 loss 4.79 helix 0.81 pae 0.18 i_pae 0.19 con 1.88 i_con 2.42 plddt 0.87 ptm 0.90 i_ptm 0.80 rg 2.06\n",
            "30 models [0] recycles 1 hard 0 soft 0.54 temp 1 loss 5.77 helix 0.69 pae 0.26 i_pae 0.28 con 2.38 i_con 2.85 plddt 0.78 ptm 0.87 i_ptm 0.67 rg 1.94\n",
            "31 models [3] recycles 1 hard 0 soft 0.56 temp 1 loss 4.73 helix 0.87 pae 0.18 i_pae 0.19 con 1.86 i_con 2.36 plddt 0.88 ptm 0.90 i_ptm 0.80 rg 2.21\n",
            "32 models [2] recycles 1 hard 0 soft 0.58 temp 1 loss 4.73 helix 0.96 pae 0.18 i_pae 0.20 con 1.85 i_con 2.44 plddt 0.88 ptm 0.89 i_ptm 0.78 rg 2.05\n",
            "33 models [0] recycles 1 hard 0 soft 0.59 temp 1 loss 4.82 helix 0.96 pae 0.18 i_pae 0.20 con 1.89 i_con 2.48 plddt 0.87 ptm 0.89 i_ptm 0.78 rg 2.08\n",
            "34 models [2] recycles 1 hard 0 soft 0.61 temp 1 loss 4.63 helix 0.88 pae 0.18 i_pae 0.20 con 1.77 i_con 2.40 plddt 0.89 ptm 0.90 i_ptm 0.80 rg 2.05\n",
            "35 models [0] recycles 1 hard 0 soft 0.63 temp 1 loss 4.57 helix 0.96 pae 0.17 i_pae 0.19 con 1.77 i_con 2.38 plddt 0.89 ptm 0.89 i_ptm 0.79 rg 2.00\n",
            "36 models [3] recycles 1 hard 0 soft 0.65 temp 1 loss 4.85 helix 1.02 pae 0.20 i_pae 0.23 con 1.80 i_con 2.64 plddt 0.86 ptm 0.88 i_ptm 0.72 rg 1.95\n",
            "37 models [3] recycles 1 hard 0 soft 0.67 temp 1 loss 4.60 helix 1.01 pae 0.17 i_pae 0.19 con 1.75 i_con 2.44 plddt 0.89 ptm 0.89 i_ptm 0.78 rg 1.98\n",
            "38 models [4] recycles 1 hard 0 soft 0.68 temp 1 loss 5.33 helix 0.79 pae 0.22 i_pae 0.25 con 2.15 i_con 2.69 plddt 0.82 ptm 0.88 i_ptm 0.72 rg 1.91\n",
            "39 models [2] recycles 1 hard 0 soft 0.70 temp 1 loss 4.60 helix 0.89 pae 0.18 i_pae 0.20 con 1.75 i_con 2.43 plddt 0.88 ptm 0.89 i_ptm 0.79 rg 1.90\n",
            "40 models [2] recycles 1 hard 0 soft 0.72 temp 1 loss 4.47 helix 0.88 pae 0.16 i_pae 0.18 con 1.75 i_con 2.29 plddt 0.90 ptm 0.90 i_ptm 0.81 rg 1.99\n",
            "41 models [2] recycles 1 hard 0 soft 0.74 temp 1 loss 4.46 helix 0.92 pae 0.16 i_pae 0.18 con 1.80 i_con 2.26 plddt 0.90 ptm 0.91 i_ptm 0.83 rg 1.93\n",
            "42 models [3] recycles 1 hard 0 soft 0.76 temp 1 loss 3.99 helix 1.15 pae 0.14 i_pae 0.15 con 1.63 i_con 2.00 plddt 0.93 ptm 0.92 i_ptm 0.87 rg 2.06\n",
            "43 models [4] recycles 1 hard 0 soft 0.77 temp 1 loss 4.48 helix 0.97 pae 0.17 i_pae 0.19 con 1.72 i_con 2.34 plddt 0.89 ptm 0.90 i_ptm 0.81 rg 2.03\n",
            "44 models [0] recycles 1 hard 0 soft 0.79 temp 1 loss 4.51 helix 1.09 pae 0.17 i_pae 0.19 con 1.73 i_con 2.39 plddt 0.88 ptm 0.90 i_ptm 0.80 rg 2.02\n",
            "45 models [3] recycles 1 hard 0 soft 0.81 temp 1 loss 4.25 helix 0.99 pae 0.15 i_pae 0.17 con 1.65 i_con 2.19 plddt 0.91 ptm 0.91 i_ptm 0.84 rg 2.03\n",
            "46 models [1] recycles 1 hard 0 soft 0.83 temp 1 loss 4.63 helix 0.95 pae 0.16 i_pae 0.18 con 1.89 i_con 2.33 plddt 0.88 ptm 0.90 i_ptm 0.82 rg 1.98\n",
            "47 models [0] recycles 1 hard 0 soft 0.85 temp 1 loss 4.48 helix 0.99 pae 0.16 i_pae 0.18 con 1.80 i_con 2.29 plddt 0.89 ptm 0.90 i_ptm 0.82 rg 1.97\n",
            "48 models [3] recycles 1 hard 0 soft 0.86 temp 1 loss 4.06 helix 1.04 pae 0.14 i_pae 0.16 con 1.67 i_con 2.01 plddt 0.92 ptm 0.91 i_ptm 0.86 rg 1.99\n",
            "49 models [3] recycles 1 hard 0 soft 0.88 temp 1 loss 4.07 helix 0.87 pae 0.13 i_pae 0.15 con 1.71 i_con 1.91 plddt 0.93 ptm 0.91 i_ptm 0.88 rg 2.07\n",
            "50 models [1] recycles 1 hard 0 soft 0.90 temp 1 loss 4.65 helix 0.92 pae 0.16 i_pae 0.18 con 1.97 i_con 2.25 plddt 0.88 ptm 0.91 i_ptm 0.83 rg 2.01\n",
            "Initial trajectory pLDDT good, continuing: 0.93\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [3] recycles 1 hard 0 soft 0.04 temp 1 loss 5.82 helix 0.69 pae 0.23 i_pae 0.25 con 2.58 i_con 2.67 plddt 0.81 ptm 0.89 i_ptm 0.75 rg 2.11\n",
            "52 models [0] recycles 1 hard 0 soft 0.08 temp 1 loss 4.58 helix 0.92 pae 0.16 i_pae 0.18 con 1.91 i_con 2.21 plddt 0.90 ptm 0.90 i_ptm 0.83 rg 2.13\n",
            "53 models [3] recycles 1 hard 0 soft 0.12 temp 1 loss 3.89 helix 0.89 pae 0.13 i_pae 0.14 con 1.62 i_con 1.85 plddt 0.94 ptm 0.92 i_ptm 0.88 rg 2.00\n",
            "54 models [1] recycles 1 hard 0 soft 0.16 temp 1 loss 4.04 helix 0.86 pae 0.13 i_pae 0.14 con 1.63 i_con 1.99 plddt 0.93 ptm 0.92 i_ptm 0.87 rg 2.01\n",
            "55 models [3] recycles 1 hard 0 soft 0.20 temp 1 loss 3.76 helix 0.98 pae 0.12 i_pae 0.13 con 1.57 i_con 1.81 plddt 0.95 ptm 0.92 i_ptm 0.88 rg 2.01\n",
            "56 models [1] recycles 1 hard 0 soft 0.24 temp 1 loss 3.78 helix 0.99 pae 0.13 i_pae 0.14 con 1.54 i_con 1.87 plddt 0.94 ptm 0.92 i_ptm 0.88 rg 1.96\n",
            "57 models [0] recycles 1 hard 0 soft 0.28 temp 1 loss 4.11 helix 1.00 pae 0.14 i_pae 0.16 con 1.66 i_con 2.07 plddt 0.92 ptm 0.91 i_ptm 0.86 rg 1.98\n",
            "58 models [1] recycles 1 hard 0 soft 0.32 temp 1 loss 3.76 helix 1.01 pae 0.12 i_pae 0.14 con 1.53 i_con 1.86 plddt 0.94 ptm 0.92 i_ptm 0.88 rg 1.97\n",
            "59 models [2] recycles 1 hard 0 soft 0.36 temp 1 loss 3.74 helix 0.95 pae 0.12 i_pae 0.14 con 1.53 i_con 1.81 plddt 0.95 ptm 0.92 i_ptm 0.88 rg 2.03\n",
            "60 models [2] recycles 1 hard 0 soft 0.40 temp 1 loss 3.81 helix 0.99 pae 0.12 i_pae 0.14 con 1.62 i_con 1.80 plddt 0.95 ptm 0.92 i_ptm 0.88 rg 2.02\n",
            "61 models [3] recycles 1 hard 0 soft 0.44 temp 1 loss 3.65 helix 0.99 pae 0.12 i_pae 0.13 con 1.49 i_con 1.79 plddt 0.95 ptm 0.92 i_ptm 0.89 rg 1.98\n",
            "62 models [4] recycles 1 hard 0 soft 0.48 temp 1 loss 3.76 helix 0.97 pae 0.12 i_pae 0.13 con 1.61 i_con 1.80 plddt 0.95 ptm 0.92 i_ptm 0.88 rg 1.90\n",
            "63 models [0] recycles 1 hard 0 soft 0.52 temp 1 loss 3.71 helix 0.93 pae 0.12 i_pae 0.13 con 1.54 i_con 1.81 plddt 0.94 ptm 0.92 i_ptm 0.88 rg 1.91\n",
            "64 models [3] recycles 1 hard 0 soft 0.56 temp 1 loss 3.69 helix 0.99 pae 0.13 i_pae 0.14 con 1.51 i_con 1.83 plddt 0.94 ptm 0.92 i_ptm 0.88 rg 1.92\n",
            "65 models [0] recycles 1 hard 0 soft 0.60 temp 1 loss 3.95 helix 0.96 pae 0.13 i_pae 0.15 con 1.54 i_con 2.02 plddt 0.93 ptm 0.91 i_ptm 0.86 rg 1.97\n",
            "66 models [3] recycles 1 hard 0 soft 0.64 temp 1 loss 3.56 helix 0.92 pae 0.12 i_pae 0.13 con 1.47 i_con 1.69 plddt 0.95 ptm 0.92 i_ptm 0.89 rg 2.02\n",
            "67 models [4] recycles 1 hard 0 soft 0.68 temp 1 loss 3.58 helix 0.97 pae 0.12 i_pae 0.13 con 1.51 i_con 1.71 plddt 0.95 ptm 0.92 i_ptm 0.89 rg 1.94\n",
            "68 models [4] recycles 1 hard 0 soft 0.72 temp 1 loss 3.76 helix 0.97 pae 0.12 i_pae 0.14 con 1.49 i_con 1.88 plddt 0.94 ptm 0.92 i_ptm 0.88 rg 2.03\n",
            "69 models [4] recycles 1 hard 0 soft 0.76 temp 1 loss 3.84 helix 0.90 pae 0.13 i_pae 0.14 con 1.58 i_con 1.84 plddt 0.94 ptm 0.91 i_ptm 0.87 rg 2.04\n",
            "70 models [2] recycles 1 hard 0 soft 0.80 temp 1 loss 3.98 helix 0.88 pae 0.14 i_pae 0.15 con 1.62 i_con 1.96 plddt 0.93 ptm 0.91 i_ptm 0.86 rg 1.94\n",
            "71 models [4] recycles 1 hard 0 soft 0.84 temp 1 loss 4.62 helix 0.77 pae 0.18 i_pae 0.20 con 1.77 i_con 2.38 plddt 0.88 ptm 0.89 i_ptm 0.79 rg 1.97\n",
            "72 models [1] recycles 1 hard 0 soft 0.88 temp 1 loss 6.82 helix 0.54 pae 0.30 i_pae 0.30 con 3.23 i_con 2.72 plddt 0.75 ptm 0.88 i_ptm 0.69 rg 2.79\n",
            "73 models [4] recycles 1 hard 0 soft 0.92 temp 1 loss 6.18 helix 0.55 pae 0.25 i_pae 0.26 con 2.86 i_con 2.50 plddt 0.80 ptm 0.89 i_ptm 0.75 rg 2.76\n",
            "74 models [4] recycles 1 hard 0 soft 0.96 temp 1 loss 8.43 helix 0.59 pae 0.64 i_pae 0.69 con 3.80 i_con 4.03 plddt 0.47 ptm 0.77 i_ptm 0.19 rg 1.20\n",
            "75 models [1] recycles 1 hard 0 soft 1 temp 1 loss 8.85 helix 0.80 pae 0.62 i_pae 0.66 con 4.35 i_con 4.00 plddt 0.42 ptm 0.79 i_ptm 0.26 rg 1.09\n",
            "Optimised logit trajectory pLDDT: 0.95\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [1] recycles 1 hard 0 soft 1 temp 0.96 loss 8.49 helix 0.87 pae 0.64 i_pae 0.66 con 4.22 i_con 3.99 plddt 0.39 ptm 0.79 i_ptm 0.25 rg 0.43\n",
            "77 models [3] recycles 1 hard 0 soft 1 temp 0.91 loss 8.76 helix 0.78 pae 0.63 i_pae 0.68 con 4.07 i_con 4.05 plddt 0.39 ptm 0.78 i_ptm 0.23 rg 1.53\n",
            "78 models [0] recycles 1 hard 0 soft 1 temp 0.87 loss 6.37 helix 0.64 pae 0.28 i_pae 0.29 con 2.76 i_con 2.86 plddt 0.75 ptm 0.87 i_ptm 0.68 rg 2.53\n",
            "79 models [2] recycles 1 hard 0 soft 1 temp 0.83 loss 7.19 helix 0.65 pae 0.41 i_pae 0.44 con 3.19 i_con 3.23 plddt 0.67 ptm 0.84 i_ptm 0.51 rg 2.37\n",
            "80 models [0] recycles 1 hard 0 soft 1 temp 0.79 loss 5.82 helix 0.72 pae 0.22 i_pae 0.23 con 2.61 i_con 2.45 plddt 0.81 ptm 0.90 i_ptm 0.79 rg 2.78\n",
            "81 models [0] recycles 1 hard 0 soft 1 temp 0.75 loss 5.89 helix 0.71 pae 0.23 i_pae 0.24 con 2.64 i_con 2.48 plddt 0.81 ptm 0.90 i_ptm 0.78 rg 2.79\n",
            "82 models [4] recycles 1 hard 0 soft 1 temp 0.72 loss 7.40 helix 0.75 pae 0.55 i_pae 0.62 con 3.14 i_con 3.75 plddt 0.48 ptm 0.79 i_ptm 0.27 rg 1.20\n",
            "83 models [3] recycles 1 hard 0 soft 1 temp 0.68 loss 5.83 helix 0.69 pae 0.23 i_pae 0.25 con 2.52 i_con 2.58 plddt 0.80 ptm 0.89 i_ptm 0.77 rg 2.65\n",
            "84 models [3] recycles 1 hard 0 soft 1 temp 0.64 loss 6.54 helix 0.69 pae 0.30 i_pae 0.32 con 2.85 i_con 2.92 plddt 0.74 ptm 0.87 i_ptm 0.67 rg 2.59\n",
            "85 models [1] recycles 1 hard 0 soft 1 temp 0.61 loss 5.71 helix 0.65 pae 0.22 i_pae 0.23 con 2.50 i_con 2.46 plddt 0.82 ptm 0.90 i_ptm 0.80 rg 2.69\n",
            "86 models [1] recycles 1 hard 0 soft 1 temp 0.58 loss 6.03 helix 0.69 pae 0.25 i_pae 0.26 con 2.61 i_con 2.67 plddt 0.78 ptm 0.89 i_ptm 0.75 rg 2.66\n",
            "87 models [2] recycles 1 hard 0 soft 1 temp 0.54 loss 5.87 helix 0.69 pae 0.25 i_pae 0.27 con 2.57 i_con 2.58 plddt 0.80 ptm 0.89 i_ptm 0.74 rg 2.57\n",
            "88 models [2] recycles 1 hard 0 soft 1 temp 0.51 loss 5.69 helix 0.63 pae 0.24 i_pae 0.25 con 2.39 i_con 2.54 plddt 0.81 ptm 0.89 i_ptm 0.76 rg 2.64\n",
            "89 models [0] recycles 1 hard 0 soft 1 temp 0.48 loss 7.39 helix 0.72 pae 0.59 i_pae 0.68 con 2.83 i_con 4.05 plddt 0.56 ptm 0.77 i_ptm 0.20 rg 1.14\n",
            "90 models [3] recycles 1 hard 0 soft 1 temp 0.45 loss 5.47 helix 0.70 pae 0.21 i_pae 0.23 con 2.27 i_con 2.49 plddt 0.83 ptm 0.90 i_ptm 0.79 rg 2.59\n",
            "91 models [2] recycles 1 hard 0 soft 1 temp 0.42 loss 6.02 helix 0.65 pae 0.25 i_pae 0.26 con 2.67 i_con 2.56 plddt 0.81 ptm 0.89 i_ptm 0.75 rg 2.75\n",
            "92 models [3] recycles 1 hard 0 soft 1 temp 0.39 loss 5.47 helix 0.73 pae 0.21 i_pae 0.22 con 2.36 i_con 2.41 plddt 0.83 ptm 0.90 i_ptm 0.80 rg 2.63\n",
            "93 models [2] recycles 1 hard 0 soft 1 temp 0.37 loss 5.73 helix 0.70 pae 0.24 i_pae 0.27 con 2.42 i_con 2.63 plddt 0.81 ptm 0.88 i_ptm 0.74 rg 2.45\n",
            "94 models [2] recycles 1 hard 0 soft 1 temp 0.34 loss 7.91 helix 0.76 pae 0.63 i_pae 0.69 con 3.60 i_con 4.02 plddt 0.46 ptm 0.77 i_ptm 0.21 rg 0.35\n",
            "95 models [3] recycles 1 hard 0 soft 1 temp 0.32 loss 7.44 helix 0.78 pae 0.59 i_pae 0.67 con 3.07 i_con 3.97 plddt 0.49 ptm 0.78 i_ptm 0.22 rg 0.79\n",
            "96 models [2] recycles 1 hard 0 soft 1 temp 0.29 loss 7.95 helix 0.79 pae 0.63 i_pae 0.70 con 3.52 i_con 4.11 plddt 0.46 ptm 0.77 i_ptm 0.20 rg 0.49\n",
            "97 models [2] recycles 1 hard 0 soft 1 temp 0.27 loss 6.99 helix 0.72 pae 0.47 i_pae 0.53 con 2.86 i_con 3.51 plddt 0.63 ptm 0.81 i_ptm 0.37 rg 1.73\n",
            "98 models [3] recycles 1 hard 0 soft 1 temp 0.25 loss 7.91 helix 0.78 pae 0.62 i_pae 0.68 con 3.48 i_con 4.06 plddt 0.47 ptm 0.78 i_ptm 0.22 rg 0.67\n",
            "99 models [3] recycles 1 hard 0 soft 1 temp 0.23 loss 6.63 helix 0.71 pae 0.34 i_pae 0.36 con 2.86 i_con 3.07 plddt 0.68 ptm 0.86 i_ptm 0.60 rg 2.31\n",
            "100 models [0] recycles 1 hard 0 soft 1 temp 0.21 loss 7.24 helix 0.71 pae 0.57 i_pae 0.65 con 2.84 i_con 3.89 plddt 0.56 ptm 0.78 i_ptm 0.24 rg 1.14\n",
            "101 models [0] recycles 1 hard 0 soft 1 temp 0.19 loss 7.82 helix 0.74 pae 0.58 i_pae 0.63 con 3.48 i_con 3.99 plddt 0.49 ptm 0.78 i_ptm 0.26 rg 0.62\n",
            "102 models [4] recycles 1 hard 0 soft 1 temp 0.17 loss 7.79 helix 0.80 pae 0.61 i_pae 0.68 con 3.36 i_con 4.01 plddt 0.49 ptm 0.78 i_ptm 0.22 rg 0.86\n",
            "103 models [2] recycles 1 hard 0 soft 1 temp 0.15 loss 5.91 helix 0.65 pae 0.27 i_pae 0.29 con 2.48 i_con 2.69 plddt 0.79 ptm 0.88 i_ptm 0.71 rg 2.56\n",
            "104 models [0] recycles 1 hard 0 soft 1 temp 0.14 loss 7.72 helix 0.67 pae 0.59 i_pae 0.65 con 3.18 i_con 4.02 plddt 0.51 ptm 0.78 i_ptm 0.24 rg 1.11\n",
            "105 models [4] recycles 1 hard 0 soft 1 temp 0.12 loss 8.04 helix 0.80 pae 0.63 i_pae 0.69 con 3.57 i_con 4.01 plddt 0.46 ptm 0.78 i_ptm 0.21 rg 0.96\n",
            "106 models [4] recycles 1 hard 0 soft 1 temp 0.11 loss 8.01 helix 0.77 pae 0.62 i_pae 0.68 con 3.50 i_con 4.04 plddt 0.46 ptm 0.78 i_ptm 0.21 rg 0.96\n",
            "107 models [1] recycles 1 hard 0 soft 1 temp 0.09 loss 7.66 helix 0.74 pae 0.55 i_pae 0.61 con 3.25 i_con 3.88 plddt 0.52 ptm 0.79 i_ptm 0.29 rg 1.31\n",
            "108 models [4] recycles 1 hard 0 soft 1 temp 0.08 loss 8.22 helix 0.78 pae 0.63 i_pae 0.69 con 3.69 i_con 4.08 plddt 0.44 ptm 0.78 i_ptm 0.21 rg 0.90\n",
            "109 models [2] recycles 1 hard 0 soft 1 temp 0.07 loss 8.04 helix 0.76 pae 0.62 i_pae 0.68 con 3.51 i_con 4.05 plddt 0.48 ptm 0.78 i_ptm 0.22 rg 0.98\n",
            "110 models [1] recycles 1 hard 0 soft 1 temp 0.06 loss 7.29 helix 0.72 pae 0.54 i_pae 0.61 con 2.81 i_con 3.86 plddt 0.58 ptm 0.80 i_ptm 0.28 rg 1.62\n",
            "111 models [1] recycles 1 hard 0 soft 1 temp 0.05 loss 5.69 helix 0.63 pae 0.21 i_pae 0.23 con 2.42 i_con 2.52 plddt 0.82 ptm 0.90 i_ptm 0.79 rg 2.69\n",
            "112 models [0] recycles 1 hard 0 soft 1 temp 0.04 loss 7.70 helix 0.78 pae 0.59 i_pae 0.65 con 3.27 i_con 4.04 plddt 0.50 ptm 0.78 i_ptm 0.24 rg 0.82\n",
            "113 models [4] recycles 1 hard 0 soft 1 temp 0.03 loss 7.65 helix 0.72 pae 0.60 i_pae 0.67 con 3.17 i_con 3.89 plddt 0.52 ptm 0.78 i_ptm 0.23 rg 1.38\n",
            "114 models [1] recycles 1 hard 0 soft 1 temp 0.03 loss 5.45 helix 0.65 pae 0.20 i_pae 0.22 con 2.30 i_con 2.42 plddt 0.83 ptm 0.90 i_ptm 0.80 rg 2.65\n",
            "115 models [2] recycles 1 hard 0 soft 1 temp 0.02 loss 8.05 helix 0.78 pae 0.63 i_pae 0.69 con 3.60 i_con 4.06 plddt 0.47 ptm 0.78 i_ptm 0.21 rg 0.69\n",
            "116 models [3] recycles 1 hard 0 soft 1 temp 0.02 loss 7.61 helix 0.77 pae 0.59 i_pae 0.66 con 3.07 i_con 3.98 plddt 0.52 ptm 0.78 i_ptm 0.24 rg 1.33\n",
            "117 models [0] recycles 1 hard 0 soft 1 temp 0.01 loss 7.36 helix 0.74 pae 0.56 i_pae 0.63 con 2.82 i_con 3.96 plddt 0.55 ptm 0.78 i_ptm 0.25 rg 1.45\n",
            "118 models [0] recycles 1 hard 0 soft 1 temp 0.01 loss 7.25 helix 0.69 pae 0.53 i_pae 0.59 con 2.93 i_con 3.76 plddt 0.52 ptm 0.79 i_ptm 0.31 rg 1.38\n",
            "119 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 7.83 helix 0.78 pae 0.62 i_pae 0.70 con 3.24 i_con 4.08 plddt 0.51 ptm 0.78 i_ptm 0.22 rg 1.11\n",
            "120 models [1] recycles 1 hard 0 soft 1 temp 0.01 loss 7.68 helix 0.77 pae 0.54 i_pae 0.59 con 3.29 i_con 3.80 plddt 0.48 ptm 0.80 i_ptm 0.32 rg 1.50\n",
            "Softmax trajectory pLDDT good, continuing: 0.83\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [2] recycles 1 hard 1 soft 1 temp 0.01 loss 7.98 helix 0.80 pae 0.60 i_pae 0.65 con 3.54 i_con 3.95 plddt 0.44 ptm 0.79 i_ptm 0.25 rg 1.12\n",
            "122 models [2] recycles 1 hard 1 soft 1 temp 0.01 loss 8.15 helix 0.79 pae 0.61 i_pae 0.66 con 3.64 i_con 3.99 plddt 0.42 ptm 0.79 i_ptm 0.24 rg 1.16\n",
            "123 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 8.13 helix 0.79 pae 0.59 i_pae 0.65 con 3.53 i_con 4.00 plddt 0.42 ptm 0.79 i_ptm 0.25 rg 1.47\n",
            "124 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 7.90 helix 0.76 pae 0.58 i_pae 0.63 con 3.35 i_con 4.03 plddt 0.44 ptm 0.79 i_ptm 0.26 rg 1.24\n",
            "125 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 7.71 helix 0.80 pae 0.58 i_pae 0.64 con 3.27 i_con 4.03 plddt 0.45 ptm 0.79 i_ptm 0.25 rg 0.86\n",
            "One-hot trajectory pLDDT too low to continue: 0.45\n",
            "Severe clashes detected, skipping analysis and MPNN optimisation\n",
            "\n",
            "Starting trajectory took: 0 hours, 4 minutes, 56 seconds\n",
            "\n",
            "Starting trajectory: 6ARU_l48_s276882\n",
            "Stage 1: Test Logits\n",
            "1 models [4] recycles 1 hard 0 soft 0.02 temp 1 loss 9.18 helix 1.12 pae 0.72 i_pae 0.75 con 4.57 i_con 4.24 plddt 0.31 ptm 0.78 i_ptm 0.18 rg 0.75\n",
            "2 models [4] recycles 1 hard 0 soft 0.04 temp 1 loss 8.96 helix 1.26 pae 0.69 i_pae 0.71 con 4.48 i_con 4.06 plddt 0.31 ptm 0.78 i_ptm 0.21 rg 1.15\n",
            "3 models [1] recycles 1 hard 0 soft 0.05 temp 1 loss 8.29 helix 1.11 pae 0.69 i_pae 0.72 con 4.33 i_con 4.09 plddt 0.31 ptm 0.78 i_ptm 0.19 rg -0.89\n",
            "4 models [3] recycles 1 hard 0 soft 0.07 temp 1 loss 10.88 helix 1.18 pae 0.68 i_pae 0.71 con 4.51 i_con 4.00 plddt 0.39 ptm 0.79 i_ptm 0.24 rg 7.64\n",
            "5 models [1] recycles 1 hard 0 soft 0.09 temp 1 loss 8.41 helix 0.83 pae 0.62 i_pae 0.65 con 4.19 i_con 3.94 plddt 0.38 ptm 0.79 i_ptm 0.28 rg 0.40\n",
            "6 models [3] recycles 1 hard 0 soft 0.11 temp 1 loss 8.57 helix 1.18 pae 0.66 i_pae 0.68 con 4.25 i_con 3.99 plddt 0.31 ptm 0.79 i_ptm 0.23 rg 0.83\n",
            "7 models [4] recycles 1 hard 0 soft 0.13 temp 1 loss 8.82 helix 1.01 pae 0.66 i_pae 0.69 con 4.42 i_con 3.94 plddt 0.37 ptm 0.78 i_ptm 0.23 rg 1.11\n",
            "8 models [4] recycles 1 hard 0 soft 0.14 temp 1 loss 8.16 helix 0.88 pae 0.62 i_pae 0.65 con 4.11 i_con 3.90 plddt 0.37 ptm 0.79 i_ptm 0.27 rg -0.00\n",
            "9 models [0] recycles 1 hard 0 soft 0.16 temp 1 loss 8.82 helix 1.11 pae 0.65 i_pae 0.67 con 4.23 i_con 3.92 plddt 0.35 ptm 0.79 i_ptm 0.25 rg 1.91\n",
            "10 models [2] recycles 1 hard 0 soft 0.18 temp 1 loss 8.26 helix 0.92 pae 0.61 i_pae 0.63 con 4.06 i_con 3.85 plddt 0.40 ptm 0.79 i_ptm 0.30 rg 0.74\n",
            "11 models [1] recycles 1 hard 0 soft 0.20 temp 1 loss 8.07 helix 0.94 pae 0.62 i_pae 0.67 con 3.81 i_con 4.04 plddt 0.41 ptm 0.79 i_ptm 0.24 rg 0.29\n",
            "12 models [2] recycles 1 hard 0 soft 0.22 temp 1 loss 7.94 helix 0.91 pae 0.60 i_pae 0.64 con 3.81 i_con 3.90 plddt 0.42 ptm 0.79 i_ptm 0.27 rg 0.35\n",
            "13 models [4] recycles 1 hard 0 soft 0.23 temp 1 loss 7.66 helix 0.79 pae 0.59 i_pae 0.64 con 3.62 i_con 3.88 plddt 0.43 ptm 0.78 i_ptm 0.26 rg 0.00\n",
            "14 models [4] recycles 1 hard 0 soft 0.25 temp 1 loss 7.59 helix 0.90 pae 0.56 i_pae 0.60 con 3.63 i_con 3.73 plddt 0.43 ptm 0.80 i_ptm 0.31 rg 0.42\n",
            "15 models [4] recycles 1 hard 0 soft 0.27 temp 1 loss 7.69 helix 0.80 pae 0.60 i_pae 0.65 con 3.61 i_con 3.89 plddt 0.44 ptm 0.78 i_ptm 0.24 rg 0.12\n",
            "16 models [1] recycles 1 hard 0 soft 0.29 temp 1 loss 7.62 helix 0.82 pae 0.55 i_pae 0.60 con 3.67 i_con 3.77 plddt 0.48 ptm 0.80 i_ptm 0.29 rg 0.17\n",
            "17 models [1] recycles 1 hard 0 soft 0.31 temp 1 loss 7.49 helix 0.84 pae 0.54 i_pae 0.58 con 3.63 i_con 3.72 plddt 0.48 ptm 0.80 i_ptm 0.32 rg 0.11\n",
            "18 models [1] recycles 1 hard 0 soft 0.32 temp 1 loss 6.89 helix 0.88 pae 0.50 i_pae 0.54 con 3.07 i_con 3.60 plddt 0.53 ptm 0.81 i_ptm 0.36 rg 0.47\n",
            "19 models [2] recycles 1 hard 0 soft 0.34 temp 1 loss 7.35 helix 0.85 pae 0.58 i_pae 0.64 con 3.39 i_con 3.88 plddt 0.46 ptm 0.78 i_ptm 0.26 rg -0.15\n",
            "20 models [2] recycles 1 hard 0 soft 0.36 temp 1 loss 6.99 helix 0.86 pae 0.50 i_pae 0.54 con 3.17 i_con 3.60 plddt 0.54 ptm 0.80 i_ptm 0.36 rg 0.50\n",
            "21 models [4] recycles 1 hard 0 soft 0.38 temp 1 loss 5.84 helix 0.83 pae 0.37 i_pae 0.40 con 2.38 i_con 3.15 plddt 0.69 ptm 0.84 i_ptm 0.55 rg 1.03\n",
            "22 models [3] recycles 1 hard 0 soft 0.40 temp 1 loss 5.82 helix 0.92 pae 0.37 i_pae 0.41 con 2.37 i_con 3.16 plddt 0.68 ptm 0.85 i_ptm 0.56 rg 1.09\n",
            "23 models [0] recycles 1 hard 0 soft 0.41 temp 1 loss 5.26 helix 0.89 pae 0.29 i_pae 0.31 con 2.10 i_con 2.86 plddt 0.74 ptm 0.87 i_ptm 0.67 rg 1.27\n",
            "24 models [1] recycles 1 hard 0 soft 0.43 temp 1 loss 5.65 helix 0.88 pae 0.33 i_pae 0.35 con 2.30 i_con 3.01 plddt 0.69 ptm 0.86 i_ptm 0.61 rg 1.28\n",
            "25 models [2] recycles 1 hard 0 soft 0.45 temp 1 loss 5.87 helix 0.87 pae 0.41 i_pae 0.45 con 2.35 i_con 3.24 plddt 0.67 ptm 0.83 i_ptm 0.47 rg 0.88\n",
            "26 models [0] recycles 1 hard 0 soft 0.47 temp 1 loss 5.41 helix 0.93 pae 0.35 i_pae 0.40 con 2.06 i_con 3.07 plddt 0.71 ptm 0.84 i_ptm 0.52 rg 1.07\n",
            "27 models [4] recycles 1 hard 0 soft 0.49 temp 1 loss 5.47 helix 0.83 pae 0.35 i_pae 0.39 con 2.16 i_con 3.04 plddt 0.73 ptm 0.85 i_ptm 0.56 rg 0.97\n",
            "28 models [0] recycles 1 hard 0 soft 0.50 temp 1 loss 4.70 helix 0.99 pae 0.23 i_pae 0.25 con 1.94 i_con 2.53 plddt 0.82 ptm 0.89 i_ptm 0.77 rg 1.30\n",
            "29 models [2] recycles 1 hard 0 soft 0.52 temp 1 loss 4.63 helix 0.87 pae 0.23 i_pae 0.25 con 1.91 i_con 2.40 plddt 0.82 ptm 0.89 i_ptm 0.79 rg 1.45\n",
            "30 models [1] recycles 1 hard 0 soft 0.54 temp 1 loss 4.73 helix 0.88 pae 0.22 i_pae 0.23 con 1.96 i_con 2.48 plddt 0.81 ptm 0.90 i_ptm 0.79 rg 1.37\n",
            "31 models [3] recycles 1 hard 0 soft 0.56 temp 1 loss 4.83 helix 0.82 pae 0.22 i_pae 0.24 con 2.07 i_con 2.41 plddt 0.81 ptm 0.90 i_ptm 0.79 rg 1.50\n",
            "32 models [0] recycles 1 hard 0 soft 0.58 temp 1 loss 4.58 helix 1.08 pae 0.22 i_pae 0.23 con 1.97 i_con 2.36 plddt 0.82 ptm 0.90 i_ptm 0.80 rg 1.43\n",
            "33 models [3] recycles 1 hard 0 soft 0.59 temp 1 loss 4.57 helix 0.93 pae 0.23 i_pae 0.24 con 1.95 i_con 2.33 plddt 0.82 ptm 0.90 i_ptm 0.81 rg 1.42\n",
            "34 models [1] recycles 1 hard 0 soft 0.61 temp 1 loss 4.23 helix 0.88 pae 0.20 i_pae 0.21 con 1.81 i_con 2.15 plddt 0.85 ptm 0.90 i_ptm 0.84 rg 1.37\n",
            "35 models [1] recycles 1 hard 0 soft 0.63 temp 1 loss 4.22 helix 0.93 pae 0.19 i_pae 0.20 con 1.81 i_con 2.15 plddt 0.85 ptm 0.91 i_ptm 0.85 rg 1.37\n",
            "36 models [4] recycles 1 hard 0 soft 0.65 temp 1 loss 4.18 helix 0.86 pae 0.20 i_pae 0.21 con 1.78 i_con 2.16 plddt 0.86 ptm 0.90 i_ptm 0.83 rg 1.25\n",
            "37 models [4] recycles 1 hard 0 soft 0.67 temp 1 loss 4.27 helix 0.86 pae 0.20 i_pae 0.21 con 1.81 i_con 2.19 plddt 0.85 ptm 0.90 i_ptm 0.83 rg 1.32\n",
            "38 models [4] recycles 1 hard 0 soft 0.68 temp 1 loss 4.31 helix 0.88 pae 0.20 i_pae 0.22 con 1.80 i_con 2.25 plddt 0.85 ptm 0.90 i_ptm 0.82 rg 1.30\n",
            "39 models [1] recycles 1 hard 0 soft 0.70 temp 1 loss 8.38 helix 0.98 pae 0.61 i_pae 0.65 con 3.94 i_con 3.92 plddt 0.42 ptm 0.79 i_ptm 0.26 rg 1.37\n",
            "40 models [3] recycles 1 hard 0 soft 0.72 temp 1 loss 4.90 helix 0.86 pae 0.24 i_pae 0.25 con 2.02 i_con 2.61 plddt 0.79 ptm 0.89 i_ptm 0.75 rg 1.25\n",
            "41 models [0] recycles 1 hard 0 soft 0.74 temp 1 loss 4.63 helix 0.82 pae 0.24 i_pae 0.26 con 1.83 i_con 2.55 plddt 0.81 ptm 0.88 i_ptm 0.75 rg 1.16\n",
            "42 models [1] recycles 1 hard 0 soft 0.76 temp 1 loss 5.60 helix 0.88 pae 0.39 i_pae 0.44 con 2.01 i_con 3.36 plddt 0.70 ptm 0.83 i_ptm 0.44 rg 0.80\n",
            "43 models [1] recycles 1 hard 0 soft 0.77 temp 1 loss 4.36 helix 0.86 pae 0.20 i_pae 0.22 con 1.82 i_con 2.33 plddt 0.85 ptm 0.90 i_ptm 0.80 rg 1.16\n",
            "44 models [1] recycles 1 hard 0 soft 0.79 temp 1 loss 4.60 helix 0.87 pae 0.24 i_pae 0.26 con 1.85 i_con 2.57 plddt 0.81 ptm 0.88 i_ptm 0.73 rg 0.99\n",
            "45 models [3] recycles 1 hard 0 soft 0.81 temp 1 loss 4.69 helix 0.84 pae 0.23 i_pae 0.25 con 1.90 i_con 2.59 plddt 0.83 ptm 0.89 i_ptm 0.75 rg 1.05\n",
            "46 models [4] recycles 1 hard 0 soft 0.83 temp 1 loss 4.82 helix 0.83 pae 0.26 i_pae 0.29 con 1.93 i_con 2.67 plddt 0.82 ptm 0.87 i_ptm 0.69 rg 1.00\n",
            "47 models [0] recycles 1 hard 0 soft 0.85 temp 1 loss 5.52 helix 0.77 pae 0.29 i_pae 0.32 con 2.25 i_con 3.00 plddt 0.73 ptm 0.86 i_ptm 0.62 rg 1.03\n",
            "48 models [2] recycles 1 hard 0 soft 0.86 temp 1 loss 4.77 helix 0.82 pae 0.24 i_pae 0.25 con 2.02 i_con 2.48 plddt 0.82 ptm 0.89 i_ptm 0.77 rg 1.22\n",
            "49 models [2] recycles 1 hard 0 soft 0.88 temp 1 loss 4.51 helix 0.83 pae 0.22 i_pae 0.24 con 1.96 i_con 2.32 plddt 0.84 ptm 0.89 i_ptm 0.80 rg 1.14\n",
            "50 models [1] recycles 1 hard 0 soft 0.90 temp 1 loss 4.41 helix 0.89 pae 0.19 i_pae 0.21 con 1.81 i_con 2.40 plddt 0.85 ptm 0.90 i_ptm 0.81 rg 1.16\n",
            "Initial trajectory pLDDT good, continuing: 0.86\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [3] recycles 1 hard 0 soft 0.04 temp 1 loss 4.76 helix 0.81 pae 0.21 i_pae 0.22 con 2.09 i_con 2.37 plddt 0.82 ptm 0.90 i_ptm 0.81 rg 1.36\n",
            "52 models [3] recycles 1 hard 0 soft 0.08 temp 1 loss 4.17 helix 0.84 pae 0.18 i_pae 0.20 con 1.84 i_con 2.12 plddt 0.87 ptm 0.91 i_ptm 0.84 rg 1.19\n",
            "53 models [1] recycles 1 hard 0 soft 0.12 temp 1 loss 4.38 helix 0.94 pae 0.18 i_pae 0.20 con 1.82 i_con 2.37 plddt 0.86 ptm 0.90 i_ptm 0.82 rg 1.18\n",
            "54 models [3] recycles 1 hard 0 soft 0.16 temp 1 loss 4.25 helix 0.89 pae 0.19 i_pae 0.20 con 1.85 i_con 2.18 plddt 0.87 ptm 0.90 i_ptm 0.82 rg 1.25\n",
            "55 models [0] recycles 1 hard 0 soft 0.20 temp 1 loss 4.09 helix 0.99 pae 0.17 i_pae 0.19 con 1.77 i_con 2.14 plddt 0.88 ptm 0.90 i_ptm 0.84 rg 1.23\n",
            "56 models [1] recycles 1 hard 0 soft 0.24 temp 1 loss 3.81 helix 1.07 pae 0.16 i_pae 0.17 con 1.63 i_con 2.03 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 1.22\n",
            "57 models [3] recycles 1 hard 0 soft 0.28 temp 1 loss 4.02 helix 1.06 pae 0.17 i_pae 0.19 con 1.72 i_con 2.13 plddt 0.88 ptm 0.90 i_ptm 0.84 rg 1.27\n",
            "58 models [2] recycles 1 hard 0 soft 0.32 temp 1 loss 4.28 helix 1.21 pae 0.21 i_pae 0.24 con 1.67 i_con 2.49 plddt 0.87 ptm 0.88 i_ptm 0.75 rg 1.17\n",
            "59 models [4] recycles 1 hard 0 soft 0.36 temp 1 loss 3.93 helix 1.12 pae 0.17 i_pae 0.19 con 1.65 i_con 2.15 plddt 0.89 ptm 0.90 i_ptm 0.83 rg 1.16\n",
            "60 models [2] recycles 1 hard 0 soft 0.40 temp 1 loss 3.86 helix 1.23 pae 0.17 i_pae 0.19 con 1.61 i_con 2.14 plddt 0.90 ptm 0.90 i_ptm 0.84 rg 1.26\n",
            "61 models [4] recycles 1 hard 0 soft 0.44 temp 1 loss 3.68 helix 1.14 pae 0.16 i_pae 0.17 con 1.59 i_con 1.97 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 1.22\n",
            "62 models [3] recycles 1 hard 0 soft 0.48 temp 1 loss 3.66 helix 1.07 pae 0.15 i_pae 0.17 con 1.59 i_con 1.94 plddt 0.91 ptm 0.91 i_ptm 0.87 rg 1.20\n",
            "63 models [1] recycles 1 hard 0 soft 0.52 temp 1 loss 3.99 helix 1.15 pae 0.17 i_pae 0.19 con 1.66 i_con 2.23 plddt 0.88 ptm 0.91 i_ptm 0.84 rg 1.14\n",
            "64 models [4] recycles 1 hard 0 soft 0.56 temp 1 loss 3.89 helix 1.16 pae 0.16 i_pae 0.18 con 1.63 i_con 2.14 plddt 0.90 ptm 0.91 i_ptm 0.84 rg 1.23\n",
            "65 models [3] recycles 1 hard 0 soft 0.60 temp 1 loss 3.86 helix 1.12 pae 0.16 i_pae 0.18 con 1.60 i_con 2.13 plddt 0.89 ptm 0.90 i_ptm 0.85 rg 1.22\n",
            "66 models [2] recycles 1 hard 0 soft 0.64 temp 1 loss 3.90 helix 1.15 pae 0.17 i_pae 0.19 con 1.64 i_con 2.16 plddt 0.90 ptm 0.90 i_ptm 0.84 rg 1.17\n",
            "67 models [2] recycles 1 hard 0 soft 0.68 temp 1 loss 3.75 helix 1.18 pae 0.16 i_pae 0.18 con 1.61 i_con 2.03 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 1.22\n",
            "68 models [1] recycles 1 hard 0 soft 0.72 temp 1 loss 3.65 helix 1.13 pae 0.15 i_pae 0.17 con 1.57 i_con 1.98 plddt 0.90 ptm 0.91 i_ptm 0.87 rg 1.16\n",
            "69 models [2] recycles 1 hard 0 soft 0.76 temp 1 loss 4.52 helix 1.13 pae 0.24 i_pae 0.27 con 1.77 i_con 2.58 plddt 0.85 ptm 0.88 i_ptm 0.70 rg 1.19\n",
            "70 models [2] recycles 1 hard 0 soft 0.80 temp 1 loss 3.78 helix 1.17 pae 0.16 i_pae 0.18 con 1.63 i_con 2.04 plddt 0.90 ptm 0.90 i_ptm 0.85 rg 1.20\n",
            "71 models [4] recycles 1 hard 0 soft 0.84 temp 1 loss 3.73 helix 1.07 pae 0.16 i_pae 0.17 con 1.60 i_con 1.99 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 1.23\n",
            "72 models [4] recycles 1 hard 0 soft 0.88 temp 1 loss 4.12 helix 1.01 pae 0.17 i_pae 0.19 con 1.73 i_con 2.22 plddt 0.88 ptm 0.90 i_ptm 0.83 rg 1.23\n",
            "73 models [4] recycles 1 hard 0 soft 0.92 temp 1 loss 4.85 helix 0.88 pae 0.25 i_pae 0.28 con 1.99 i_con 2.66 plddt 0.80 ptm 0.88 i_ptm 0.71 rg 0.98\n",
            "74 models [2] recycles 1 hard 0 soft 0.96 temp 1 loss 4.59 helix 1.04 pae 0.21 i_pae 0.24 con 1.95 i_con 2.51 plddt 0.84 ptm 0.89 i_ptm 0.77 rg 1.01\n",
            "75 models [4] recycles 1 hard 0 soft 1 temp 1 loss 4.33 helix 1.06 pae 0.19 i_pae 0.21 con 1.80 i_con 2.36 plddt 0.86 ptm 0.90 i_ptm 0.81 rg 1.23\n",
            "Optimised logit trajectory pLDDT: 0.9\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [2] recycles 1 hard 0 soft 1 temp 0.96 loss 4.66 helix 1.08 pae 0.23 i_pae 0.26 con 1.96 i_con 2.55 plddt 0.83 ptm 0.88 i_ptm 0.76 rg 1.07\n",
            "77 models [3] recycles 1 hard 0 soft 1 temp 0.91 loss 4.05 helix 0.95 pae 0.18 i_pae 0.19 con 1.74 i_con 2.15 plddt 0.88 ptm 0.90 i_ptm 0.84 rg 1.10\n",
            "78 models [2] recycles 1 hard 0 soft 1 temp 0.87 loss 4.33 helix 1.08 pae 0.22 i_pae 0.25 con 1.77 i_con 2.44 plddt 0.86 ptm 0.89 i_ptm 0.77 rg 0.99\n",
            "79 models [2] recycles 1 hard 0 soft 1 temp 0.83 loss 8.06 helix 1.31 pae 0.63 i_pae 0.65 con 4.04 i_con 3.86 plddt 0.38 ptm 0.79 i_ptm 0.27 rg 0.43\n",
            "80 models [2] recycles 1 hard 0 soft 1 temp 0.79 loss 4.39 helix 0.99 pae 0.21 i_pae 0.24 con 1.82 i_con 2.40 plddt 0.85 ptm 0.89 i_ptm 0.77 rg 1.10\n",
            "81 models [1] recycles 1 hard 0 soft 1 temp 0.75 loss 4.05 helix 1.05 pae 0.17 i_pae 0.19 con 1.68 i_con 2.25 plddt 0.88 ptm 0.91 i_ptm 0.84 rg 1.11\n",
            "82 models [4] recycles 1 hard 0 soft 1 temp 0.72 loss 4.04 helix 1.04 pae 0.18 i_pae 0.19 con 1.69 i_con 2.23 plddt 0.89 ptm 0.90 i_ptm 0.82 rg 1.08\n",
            "83 models [1] recycles 1 hard 0 soft 1 temp 0.68 loss 3.89 helix 1.04 pae 0.16 i_pae 0.17 con 1.72 i_con 2.06 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 1.10\n",
            "84 models [4] recycles 1 hard 0 soft 1 temp 0.64 loss 3.86 helix 1.10 pae 0.16 i_pae 0.18 con 1.68 i_con 2.07 plddt 0.90 ptm 0.91 i_ptm 0.85 rg 1.12\n",
            "85 models [3] recycles 1 hard 0 soft 1 temp 0.61 loss 3.96 helix 1.10 pae 0.17 i_pae 0.19 con 1.69 i_con 2.17 plddt 0.89 ptm 0.90 i_ptm 0.84 rg 1.09\n",
            "86 models [0] recycles 1 hard 0 soft 1 temp 0.58 loss 3.82 helix 1.20 pae 0.16 i_pae 0.18 con 1.68 i_con 2.06 plddt 0.89 ptm 0.90 i_ptm 0.85 rg 1.13\n",
            "87 models [2] recycles 1 hard 0 soft 1 temp 0.54 loss 4.26 helix 1.11 pae 0.19 i_pae 0.20 con 1.89 i_con 2.26 plddt 0.86 ptm 0.90 i_ptm 0.83 rg 1.12\n",
            "88 models [4] recycles 1 hard 0 soft 1 temp 0.51 loss 4.03 helix 1.15 pae 0.18 i_pae 0.20 con 1.69 i_con 2.24 plddt 0.88 ptm 0.90 i_ptm 0.82 rg 1.11\n",
            "89 models [3] recycles 1 hard 0 soft 1 temp 0.48 loss 3.76 helix 1.09 pae 0.15 i_pae 0.17 con 1.67 i_con 2.01 plddt 0.90 ptm 0.91 i_ptm 0.87 rg 1.09\n",
            "90 models [2] recycles 1 hard 0 soft 1 temp 0.45 loss 4.09 helix 1.21 pae 0.19 i_pae 0.21 con 1.71 i_con 2.28 plddt 0.88 ptm 0.89 i_ptm 0.80 rg 1.14\n",
            "91 models [0] recycles 1 hard 0 soft 1 temp 0.42 loss 3.75 helix 1.19 pae 0.15 i_pae 0.17 con 1.66 i_con 2.01 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 1.16\n",
            "92 models [1] recycles 1 hard 0 soft 1 temp 0.39 loss 6.99 helix 0.94 pae 0.39 i_pae 0.41 con 3.36 i_con 3.21 plddt 0.60 ptm 0.85 i_ptm 0.58 rg 1.48\n",
            "93 models [1] recycles 1 hard 0 soft 1 temp 0.37 loss 5.29 helix 1.02 pae 0.24 i_pae 0.26 con 2.42 i_con 2.67 plddt 0.78 ptm 0.89 i_ptm 0.76 rg 1.18\n",
            "94 models [0] recycles 1 hard 0 soft 1 temp 0.34 loss 3.68 helix 1.22 pae 0.16 i_pae 0.17 con 1.63 i_con 2.00 plddt 0.90 ptm 0.90 i_ptm 0.86 rg 1.08\n",
            "95 models [4] recycles 1 hard 0 soft 1 temp 0.32 loss 3.86 helix 1.14 pae 0.16 i_pae 0.18 con 1.67 i_con 2.09 plddt 0.90 ptm 0.90 i_ptm 0.85 rg 1.15\n",
            "96 models [1] recycles 1 hard 0 soft 1 temp 0.29 loss 6.55 helix 0.94 pae 0.34 i_pae 0.35 con 3.13 i_con 3.03 plddt 0.65 ptm 0.87 i_ptm 0.64 rg 1.48\n",
            "97 models [1] recycles 1 hard 0 soft 1 temp 0.27 loss 3.94 helix 1.15 pae 0.16 i_pae 0.17 con 1.73 i_con 2.10 plddt 0.88 ptm 0.91 i_ptm 0.86 rg 1.17\n",
            "98 models [1] recycles 1 hard 0 soft 1 temp 0.25 loss 3.97 helix 1.11 pae 0.17 i_pae 0.18 con 1.72 i_con 2.13 plddt 0.88 ptm 0.91 i_ptm 0.85 rg 1.18\n",
            "99 models [4] recycles 1 hard 0 soft 1 temp 0.23 loss 3.74 helix 1.20 pae 0.16 i_pae 0.17 con 1.62 i_con 2.03 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 1.18\n",
            "100 models [2] recycles 1 hard 0 soft 1 temp 0.21 loss 3.77 helix 1.19 pae 0.16 i_pae 0.17 con 1.68 i_con 2.03 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 1.10\n",
            "101 models [1] recycles 1 hard 0 soft 1 temp 0.19 loss 3.86 helix 1.17 pae 0.16 i_pae 0.17 con 1.63 i_con 2.16 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 1.07\n",
            "102 models [2] recycles 1 hard 0 soft 1 temp 0.17 loss 4.16 helix 1.14 pae 0.19 i_pae 0.20 con 1.74 i_con 2.32 plddt 0.87 ptm 0.90 i_ptm 0.82 rg 1.09\n",
            "103 models [4] recycles 1 hard 0 soft 1 temp 0.15 loss 3.92 helix 1.13 pae 0.16 i_pae 0.18 con 1.67 i_con 2.14 plddt 0.90 ptm 0.90 i_ptm 0.84 rg 1.17\n",
            "104 models [4] recycles 1 hard 0 soft 1 temp 0.14 loss 3.90 helix 1.14 pae 0.16 i_pae 0.18 con 1.67 i_con 2.13 plddt 0.90 ptm 0.91 i_ptm 0.85 rg 1.17\n",
            "105 models [2] recycles 1 hard 0 soft 1 temp 0.12 loss 4.13 helix 1.21 pae 0.19 i_pae 0.21 con 1.70 i_con 2.35 plddt 0.88 ptm 0.90 i_ptm 0.81 rg 1.09\n",
            "106 models [1] recycles 1 hard 0 soft 1 temp 0.11 loss 4.01 helix 1.15 pae 0.17 i_pae 0.18 con 1.67 i_con 2.27 plddt 0.88 ptm 0.90 i_ptm 0.83 rg 1.06\n",
            "107 models [3] recycles 1 hard 0 soft 1 temp 0.09 loss 4.19 helix 1.06 pae 0.18 i_pae 0.20 con 1.79 i_con 2.26 plddt 0.87 ptm 0.90 i_ptm 0.83 rg 1.14\n",
            "108 models [0] recycles 1 hard 0 soft 1 temp 0.08 loss 3.92 helix 1.15 pae 0.17 i_pae 0.18 con 1.66 i_con 2.17 plddt 0.88 ptm 0.90 i_ptm 0.84 rg 1.08\n",
            "109 models [0] recycles 1 hard 0 soft 1 temp 0.07 loss 3.95 helix 1.13 pae 0.16 i_pae 0.18 con 1.68 i_con 2.17 plddt 0.88 ptm 0.91 i_ptm 0.84 rg 1.12\n",
            "110 models [3] recycles 1 hard 0 soft 1 temp 0.06 loss 4.85 helix 1.03 pae 0.23 i_pae 0.25 con 2.11 i_con 2.60 plddt 0.82 ptm 0.89 i_ptm 0.76 rg 1.04\n",
            "111 models [3] recycles 1 hard 0 soft 1 temp 0.05 loss 3.82 helix 1.13 pae 0.16 i_pae 0.17 con 1.68 i_con 2.05 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 1.09\n",
            "112 models [3] recycles 1 hard 0 soft 1 temp 0.04 loss 3.74 helix 1.15 pae 0.16 i_pae 0.17 con 1.64 i_con 2.01 plddt 0.91 ptm 0.91 i_ptm 0.87 rg 1.13\n",
            "113 models [4] recycles 1 hard 0 soft 1 temp 0.03 loss 4.04 helix 1.14 pae 0.17 i_pae 0.19 con 1.72 i_con 2.20 plddt 0.89 ptm 0.90 i_ptm 0.84 rg 1.18\n",
            "114 models [0] recycles 1 hard 0 soft 1 temp 0.03 loss 4.67 helix 1.01 pae 0.22 i_pae 0.23 con 2.09 i_con 2.39 plddt 0.81 ptm 0.90 i_ptm 0.81 rg 1.18\n",
            "115 models [3] recycles 1 hard 0 soft 1 temp 0.02 loss 4.04 helix 1.06 pae 0.17 i_pae 0.19 con 1.73 i_con 2.20 plddt 0.88 ptm 0.90 i_ptm 0.84 rg 1.08\n",
            "116 models [2] recycles 1 hard 0 soft 1 temp 0.02 loss 7.17 helix 1.00 pae 0.64 i_pae 0.72 con 2.86 i_con 4.18 plddt 0.55 ptm 0.78 i_ptm 0.20 rg 0.04\n",
            "117 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 4.41 helix 1.01 pae 0.19 i_pae 0.21 con 1.92 i_con 2.33 plddt 0.85 ptm 0.90 i_ptm 0.83 rg 1.13\n",
            "118 models [2] recycles 1 hard 0 soft 1 temp 0.01 loss 5.35 helix 1.02 pae 0.33 i_pae 0.38 con 2.02 i_con 3.14 plddt 0.77 ptm 0.85 i_ptm 0.56 rg 0.95\n",
            "119 models [4] recycles 1 hard 0 soft 1 temp 0.01 loss 4.07 helix 1.09 pae 0.17 i_pae 0.19 con 1.70 i_con 2.24 plddt 0.89 ptm 0.90 i_ptm 0.83 rg 1.15\n",
            "120 models [4] recycles 1 hard 0 soft 1 temp 0.01 loss 4.12 helix 1.07 pae 0.18 i_pae 0.19 con 1.76 i_con 2.22 plddt 0.89 ptm 0.90 i_ptm 0.83 rg 1.18\n",
            "Softmax trajectory pLDDT good, continuing: 0.9\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 4.17 helix 1.12 pae 0.17 i_pae 0.18 con 1.72 i_con 2.31 plddt 0.86 ptm 0.91 i_ptm 0.83 rg 1.22\n",
            "122 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 4.28 helix 1.04 pae 0.18 i_pae 0.19 con 1.88 i_con 2.24 plddt 0.86 ptm 0.91 i_ptm 0.85 rg 1.20\n",
            "123 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 4.34 helix 1.03 pae 0.18 i_pae 0.19 con 1.92 i_con 2.23 plddt 0.83 ptm 0.91 i_ptm 0.84 rg 1.27\n",
            "124 models [2] recycles 1 hard 1 soft 1 temp 0.01 loss 6.46 helix 0.98 pae 0.50 i_pae 0.56 con 2.49 i_con 3.77 plddt 0.58 ptm 0.81 i_ptm 0.35 rg 0.55\n",
            "125 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 3.80 helix 1.08 pae 0.15 i_pae 0.17 con 1.67 i_con 2.00 plddt 0.90 ptm 0.91 i_ptm 0.87 rg 1.22\n",
            "One-hot trajectory pLDDT good, continuing: 0.9\n",
            "Stage 4: PSSM Semigreedy Optimisation\n",
            "Running semigreedy optimization...\n",
            "126 models [1] recycles 1 hard 1 soft 0 temp 1 loss 3.84 helix 1.13 pae 0.15 i_pae 0.17 con 1.66 i_con 2.08 plddt 0.88 ptm 0.92 i_ptm 0.86 rg 1.11\n",
            "127 models [4] recycles 1 hard 1 soft 0 temp 1 loss 4.02 helix 1.11 pae 0.17 i_pae 0.18 con 1.73 i_con 2.17 plddt 0.87 ptm 0.91 i_ptm 0.84 rg 1.14\n",
            "128 models [3] recycles 1 hard 1 soft 0 temp 1 loss 3.95 helix 1.03 pae 0.17 i_pae 0.18 con 1.76 i_con 2.04 plddt 0.88 ptm 0.91 i_ptm 0.86 rg 1.18\n",
            "129 models [1] recycles 1 hard 1 soft 0 temp 1 loss 3.97 helix 1.05 pae 0.16 i_pae 0.17 con 1.73 i_con 2.09 plddt 0.87 ptm 0.91 i_ptm 0.86 rg 1.17\n",
            "130 models [0] recycles 1 hard 1 soft 0 temp 1 loss 4.02 helix 1.13 pae 0.16 i_pae 0.18 con 1.73 i_con 2.16 plddt 0.87 ptm 0.91 i_ptm 0.85 rg 1.23\n",
            "131 models [3] recycles 1 hard 1 soft 0 temp 1 loss 4.03 helix 0.81 pae 0.17 i_pae 0.18 con 1.77 i_con 2.04 plddt 0.87 ptm 0.91 i_ptm 0.86 rg 1.19\n",
            "132 models [4] recycles 1 hard 1 soft 0 temp 1 loss 3.83 helix 0.85 pae 0.16 i_pae 0.17 con 1.69 i_con 1.93 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 1.23\n",
            "133 models [4] recycles 1 hard 1 soft 0 temp 1 loss 3.80 helix 0.90 pae 0.16 i_pae 0.17 con 1.68 i_con 1.93 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 1.22\n",
            "134 models [2] recycles 1 hard 1 soft 0 temp 1 loss 4.16 helix 0.98 pae 0.19 i_pae 0.20 con 1.77 i_con 2.19 plddt 0.86 ptm 0.90 i_ptm 0.83 rg 1.27\n",
            "135 models [2] recycles 1 hard 1 soft 0 temp 1 loss 4.11 helix 1.01 pae 0.18 i_pae 0.19 con 1.74 i_con 2.21 plddt 0.88 ptm 0.90 i_ptm 0.83 rg 1.18\n",
            "136 models [2] recycles 1 hard 1 soft 0 temp 1 loss 4.07 helix 1.04 pae 0.17 i_pae 0.19 con 1.74 i_con 2.18 plddt 0.88 ptm 0.90 i_ptm 0.84 rg 1.19\n",
            "137 models [0] recycles 1 hard 1 soft 0 temp 1 loss 4.16 helix 1.03 pae 0.17 i_pae 0.18 con 1.77 i_con 2.25 plddt 0.86 ptm 0.90 i_ptm 0.84 rg 1.15\n",
            "138 models [1] recycles 1 hard 1 soft 0 temp 1 loss 3.84 helix 1.07 pae 0.15 i_pae 0.17 con 1.68 i_con 2.04 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 1.18\n",
            "139 models [0] recycles 1 hard 1 soft 0 temp 1 loss 3.93 helix 1.12 pae 0.16 i_pae 0.17 con 1.72 i_con 2.11 plddt 0.88 ptm 0.91 i_ptm 0.86 rg 1.13\n",
            "140 models [0] recycles 1 hard 1 soft 0 temp 1 loss 3.95 helix 1.12 pae 0.16 i_pae 0.17 con 1.72 i_con 2.13 plddt 0.88 ptm 0.91 i_ptm 0.86 rg 1.13\n",
            "Trajectory successful, final pLDDT: 0.89\n",
            "Starting trajectory took: 0 hours, 5 minutes, 28 seconds\n",
            "\n",
            "Fixing interface residues: B10,B13,B14,B15,B17,B18,B20,B21,B22,B23,B25,B33,B36,B37,B40,B41,B43,B44,B45,B47,B48\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s276882_mpnn1, skipping interface scoring\n",
            "No accepted MPNN designs found for this trajectory.\n",
            "Design and validation of trajectory 6ARU_l48_s276882 took: 0 hours, 1 minutes, 40 seconds\n",
            "Starting trajectory: 6ARU_l48_s201725\n",
            "Stage 1: Test Logits\n",
            "1 models [0] recycles 1 hard 0 soft 0.02 temp 1 loss 9.97 helix 1.86 pae 0.77 i_pae 0.80 con 4.64 i_con 4.33 plddt 0.27 ptm 0.77 i_ptm 0.14 rg 3.55\n",
            "2 models [0] recycles 1 hard 0 soft 0.04 temp 1 loss 10.45 helix 1.63 pae 0.75 i_pae 0.78 con 4.56 i_con 4.43 plddt 0.31 ptm 0.77 i_ptm 0.17 rg 4.87\n",
            "3 models [3] recycles 1 hard 0 soft 0.05 temp 1 loss 10.57 helix 0.85 pae 0.70 i_pae 0.74 con 4.68 i_con 4.27 plddt 0.38 ptm 0.77 i_ptm 0.19 rg 4.76\n",
            "4 models [3] recycles 1 hard 0 soft 0.07 temp 1 loss 8.65 helix 1.52 pae 0.69 i_pae 0.71 con 4.47 i_con 4.09 plddt 0.28 ptm 0.78 i_ptm 0.21 rg 0.27\n",
            "5 models [0] recycles 1 hard 0 soft 0.09 temp 1 loss 8.75 helix 1.21 pae 0.68 i_pae 0.71 con 4.35 i_con 4.10 plddt 0.30 ptm 0.78 i_ptm 0.21 rg 0.70\n",
            "6 models [2] recycles 1 hard 0 soft 0.11 temp 1 loss 9.50 helix 1.39 pae 0.70 i_pae 0.72 con 4.45 i_con 4.13 plddt 0.33 ptm 0.78 i_ptm 0.22 rg 2.95\n",
            "7 models [3] recycles 1 hard 0 soft 0.13 temp 1 loss 8.71 helix 1.17 pae 0.64 i_pae 0.67 con 4.07 i_con 3.99 plddt 0.34 ptm 0.79 i_ptm 0.25 rg 1.91\n",
            "8 models [1] recycles 1 hard 0 soft 0.14 temp 1 loss 8.79 helix 0.93 pae 0.64 i_pae 0.68 con 4.29 i_con 4.08 plddt 0.38 ptm 0.79 i_ptm 0.24 rg 0.92\n",
            "9 models [0] recycles 1 hard 0 soft 0.16 temp 1 loss 8.26 helix 0.76 pae 0.62 i_pae 0.67 con 3.78 i_con 4.08 plddt 0.41 ptm 0.78 i_ptm 0.23 rg 0.73\n",
            "10 models [1] recycles 1 hard 0 soft 0.18 temp 1 loss 8.09 helix 0.64 pae 0.60 i_pae 0.66 con 3.64 i_con 4.04 plddt 0.45 ptm 0.79 i_ptm 0.23 rg 0.66\n",
            "11 models [1] recycles 1 hard 0 soft 0.20 temp 1 loss 7.87 helix 0.97 pae 0.58 i_pae 0.61 con 3.78 i_con 3.87 plddt 0.43 ptm 0.80 i_ptm 0.29 rg 0.41\n",
            "12 models [1] recycles 1 hard 0 soft 0.22 temp 1 loss 7.68 helix 0.84 pae 0.55 i_pae 0.60 con 3.53 i_con 3.84 plddt 0.46 ptm 0.80 i_ptm 0.30 rg 0.63\n",
            "13 models [1] recycles 1 hard 0 soft 0.23 temp 1 loss 7.97 helix 0.98 pae 0.59 i_pae 0.63 con 3.75 i_con 3.94 plddt 0.42 ptm 0.79 i_ptm 0.27 rg 0.59\n",
            "14 models [2] recycles 1 hard 0 soft 0.25 temp 1 loss 7.62 helix 0.92 pae 0.56 i_pae 0.60 con 3.61 i_con 3.79 plddt 0.45 ptm 0.79 i_ptm 0.31 rg 0.44\n",
            "15 models [2] recycles 1 hard 0 soft 0.27 temp 1 loss 7.55 helix 0.92 pae 0.56 i_pae 0.61 con 3.47 i_con 3.84 plddt 0.46 ptm 0.79 i_ptm 0.29 rg 0.46\n",
            "16 models [3] recycles 1 hard 0 soft 0.29 temp 1 loss 7.54 helix 0.89 pae 0.55 i_pae 0.60 con 3.43 i_con 3.84 plddt 0.46 ptm 0.80 i_ptm 0.29 rg 0.52\n",
            "17 models [3] recycles 1 hard 0 soft 0.31 temp 1 loss 7.57 helix 0.89 pae 0.55 i_pae 0.59 con 3.56 i_con 3.77 plddt 0.42 ptm 0.80 i_ptm 0.31 rg 0.48\n",
            "18 models [1] recycles 1 hard 0 soft 0.32 temp 1 loss 7.43 helix 1.01 pae 0.50 i_pae 0.55 con 3.32 i_con 3.68 plddt 0.52 ptm 0.81 i_ptm 0.34 rg 1.34\n",
            "19 models [0] recycles 1 hard 0 soft 0.34 temp 1 loss 7.29 helix 1.01 pae 0.49 i_pae 0.54 con 3.25 i_con 3.67 plddt 0.52 ptm 0.80 i_ptm 0.33 rg 1.15\n",
            "20 models [0] recycles 1 hard 0 soft 0.36 temp 1 loss 7.10 helix 0.98 pae 0.50 i_pae 0.55 con 3.15 i_con 3.66 plddt 0.52 ptm 0.80 i_ptm 0.33 rg 0.81\n",
            "21 models [0] recycles 1 hard 0 soft 0.38 temp 1 loss 7.09 helix 1.02 pae 0.51 i_pae 0.57 con 3.03 i_con 3.76 plddt 0.53 ptm 0.79 i_ptm 0.30 rg 0.88\n",
            "22 models [3] recycles 1 hard 0 soft 0.40 temp 1 loss 7.16 helix 1.02 pae 0.53 i_pae 0.60 con 3.19 i_con 3.77 plddt 0.50 ptm 0.79 i_ptm 0.29 rg 0.49\n",
            "23 models [1] recycles 1 hard 0 soft 0.41 temp 1 loss 6.82 helix 1.10 pae 0.50 i_pae 0.57 con 2.78 i_con 3.75 plddt 0.57 ptm 0.80 i_ptm 0.30 rg 0.95\n",
            "24 models [2] recycles 1 hard 0 soft 0.43 temp 1 loss 6.85 helix 1.11 pae 0.51 i_pae 0.58 con 2.96 i_con 3.72 plddt 0.55 ptm 0.80 i_ptm 0.31 rg 0.53\n",
            "25 models [3] recycles 1 hard 0 soft 0.45 temp 1 loss 6.54 helix 1.06 pae 0.51 i_pae 0.59 con 2.52 i_con 3.70 plddt 0.57 ptm 0.79 i_ptm 0.27 rg 0.98\n",
            "26 models [1] recycles 1 hard 0 soft 0.47 temp 1 loss 6.39 helix 1.19 pae 0.50 i_pae 0.58 con 2.35 i_con 3.70 plddt 0.62 ptm 0.79 i_ptm 0.27 rg 1.22\n",
            "27 models [2] recycles 1 hard 0 soft 0.49 temp 1 loss 6.62 helix 1.17 pae 0.50 i_pae 0.57 con 2.73 i_con 3.70 plddt 0.56 ptm 0.79 i_ptm 0.29 rg 0.68\n",
            "28 models [3] recycles 1 hard 0 soft 0.50 temp 1 loss 6.36 helix 1.10 pae 0.50 i_pae 0.58 con 2.35 i_con 3.66 plddt 0.61 ptm 0.79 i_ptm 0.28 rg 1.15\n",
            "29 models [2] recycles 1 hard 0 soft 0.52 temp 1 loss 6.32 helix 1.22 pae 0.49 i_pae 0.57 con 2.36 i_con 3.68 plddt 0.63 ptm 0.79 i_ptm 0.30 rg 1.04\n",
            "30 models [4] recycles 1 hard 0 soft 0.54 temp 1 loss 6.33 helix 1.23 pae 0.52 i_pae 0.61 con 2.21 i_con 3.80 plddt 0.61 ptm 0.78 i_ptm 0.25 rg 1.15\n",
            "31 models [4] recycles 1 hard 0 soft 0.56 temp 1 loss 6.12 helix 1.30 pae 0.51 i_pae 0.60 con 2.13 i_con 3.71 plddt 0.64 ptm 0.78 i_ptm 0.25 rg 1.13\n",
            "32 models [3] recycles 1 hard 0 soft 0.58 temp 1 loss 6.34 helix 1.15 pae 0.52 i_pae 0.61 con 2.28 i_con 3.74 plddt 0.62 ptm 0.79 i_ptm 0.26 rg 1.08\n",
            "33 models [4] recycles 1 hard 0 soft 0.59 temp 1 loss 6.50 helix 1.25 pae 0.53 i_pae 0.62 con 2.41 i_con 3.81 plddt 0.59 ptm 0.78 i_ptm 0.24 rg 1.02\n",
            "34 models [3] recycles 1 hard 0 soft 0.61 temp 1 loss 6.52 helix 1.07 pae 0.52 i_pae 0.60 con 2.47 i_con 3.76 plddt 0.57 ptm 0.79 i_ptm 0.27 rg 0.88\n",
            "35 models [1] recycles 1 hard 0 soft 0.63 temp 1 loss 5.96 helix 1.29 pae 0.45 i_pae 0.53 con 2.09 i_con 3.54 plddt 0.67 ptm 0.80 i_ptm 0.33 rg 1.41\n",
            "36 models [2] recycles 1 hard 0 soft 0.65 temp 1 loss 6.72 helix 1.03 pae 0.47 i_pae 0.54 con 2.83 i_con 3.59 plddt 0.58 ptm 0.80 i_ptm 0.34 rg 0.97\n",
            "37 models [1] recycles 1 hard 0 soft 0.67 temp 1 loss 6.42 helix 1.22 pae 0.46 i_pae 0.53 con 2.49 i_con 3.57 plddt 0.63 ptm 0.80 i_ptm 0.33 rg 1.42\n",
            "38 models [4] recycles 1 hard 0 soft 0.68 temp 1 loss 6.40 helix 1.19 pae 0.50 i_pae 0.58 con 2.50 i_con 3.64 plddt 0.58 ptm 0.79 i_ptm 0.28 rg 0.93\n",
            "39 models [0] recycles 1 hard 0 soft 0.70 temp 1 loss 6.27 helix 1.36 pae 0.48 i_pae 0.56 con 2.27 i_con 3.64 plddt 0.63 ptm 0.79 i_ptm 0.28 rg 1.45\n",
            "40 models [0] recycles 1 hard 0 soft 0.72 temp 1 loss 5.93 helix 1.27 pae 0.45 i_pae 0.52 con 2.05 i_con 3.50 plddt 0.68 ptm 0.79 i_ptm 0.34 rg 1.55\n",
            "41 models [4] recycles 1 hard 0 soft 0.74 temp 1 loss 5.80 helix 1.22 pae 0.43 i_pae 0.51 con 2.02 i_con 3.38 plddt 0.67 ptm 0.80 i_ptm 0.36 rg 1.58\n",
            "42 models [2] recycles 1 hard 0 soft 0.76 temp 1 loss 5.73 helix 1.32 pae 0.42 i_pae 0.49 con 2.03 i_con 3.35 plddt 0.70 ptm 0.80 i_ptm 0.37 rg 1.56\n",
            "43 models [2] recycles 1 hard 0 soft 0.77 temp 1 loss 5.63 helix 1.39 pae 0.38 i_pae 0.44 con 2.09 i_con 3.21 plddt 0.71 ptm 0.82 i_ptm 0.44 rg 1.62\n",
            "44 models [2] recycles 1 hard 0 soft 0.79 temp 1 loss 5.36 helix 1.30 pae 0.31 i_pae 0.36 con 2.05 i_con 2.98 plddt 0.76 ptm 0.84 i_ptm 0.56 rg 1.72\n",
            "45 models [2] recycles 1 hard 0 soft 0.81 temp 1 loss 5.71 helix 1.29 pae 0.39 i_pae 0.45 con 2.14 i_con 3.22 plddt 0.71 ptm 0.82 i_ptm 0.43 rg 1.60\n",
            "46 models [1] recycles 1 hard 0 soft 0.83 temp 1 loss 6.07 helix 1.37 pae 0.41 i_pae 0.46 con 2.40 i_con 3.29 plddt 0.68 ptm 0.83 i_ptm 0.44 rg 1.72\n",
            "47 models [1] recycles 1 hard 0 soft 0.85 temp 1 loss 9.21 helix 1.21 pae 0.61 i_pae 0.65 con 4.07 i_con 3.95 plddt 0.46 ptm 0.79 i_ptm 0.27 rg 3.88\n",
            "48 models [4] recycles 1 hard 0 soft 0.86 temp 1 loss 5.87 helix 1.29 pae 0.42 i_pae 0.49 con 2.15 i_con 3.33 plddt 0.67 ptm 0.81 i_ptm 0.37 rg 1.66\n",
            "49 models [4] recycles 1 hard 0 soft 0.88 temp 1 loss 6.03 helix 1.24 pae 0.37 i_pae 0.42 con 2.48 i_con 3.16 plddt 0.69 ptm 0.83 i_ptm 0.49 rg 1.73\n",
            "50 models [3] recycles 1 hard 0 soft 0.90 temp 1 loss 6.50 helix 1.27 pae 0.52 i_pae 0.59 con 2.54 i_con 3.71 plddt 0.57 ptm 0.79 i_ptm 0.27 rg 0.93\n",
            "Initial trajectory pLDDT good, continuing: 0.76\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [1] recycles 1 hard 0 soft 0.04 temp 1 loss 8.06 helix 1.10 pae 0.66 i_pae 0.71 con 3.95 i_con 4.08 plddt 0.40 ptm 0.77 i_ptm 0.18 rg -0.26\n",
            "52 models [4] recycles 1 hard 0 soft 0.08 temp 1 loss 9.86 helix 1.65 pae 0.72 i_pae 0.74 con 4.53 i_con 4.00 plddt 0.27 ptm 0.77 i_ptm 0.18 rg 4.50\n",
            "53 models [3] recycles 1 hard 0 soft 0.12 temp 1 loss 5.33 helix 1.30 pae 0.31 i_pae 0.36 con 2.01 i_con 2.98 plddt 0.76 ptm 0.84 i_ptm 0.54 rg 1.73\n",
            "54 models [1] recycles 1 hard 0 soft 0.16 temp 1 loss 5.70 helix 1.35 pae 0.38 i_pae 0.44 con 2.09 i_con 3.23 plddt 0.73 ptm 0.82 i_ptm 0.44 rg 1.79\n",
            "55 models [1] recycles 1 hard 0 soft 0.20 temp 1 loss 5.05 helix 1.40 pae 0.26 i_pae 0.29 con 1.99 i_con 2.76 plddt 0.80 ptm 0.87 i_ptm 0.66 rg 1.83\n",
            "56 models [4] recycles 1 hard 0 soft 0.24 temp 1 loss 5.35 helix 1.35 pae 0.30 i_pae 0.34 con 2.10 i_con 2.91 plddt 0.79 ptm 0.85 i_ptm 0.59 rg 1.84\n",
            "57 models [4] recycles 1 hard 0 soft 0.28 temp 1 loss 5.15 helix 1.48 pae 0.27 i_pae 0.31 con 2.01 i_con 2.86 plddt 0.80 ptm 0.85 i_ptm 0.61 rg 1.84\n",
            "58 models [2] recycles 1 hard 0 soft 0.32 temp 1 loss 5.31 helix 1.33 pae 0.29 i_pae 0.34 con 2.10 i_con 2.87 plddt 0.78 ptm 0.84 i_ptm 0.59 rg 1.85\n",
            "59 models [4] recycles 1 hard 0 soft 0.36 temp 1 loss 5.01 helix 1.35 pae 0.23 i_pae 0.25 con 2.01 i_con 2.69 plddt 0.84 ptm 0.87 i_ptm 0.69 rg 1.90\n",
            "60 models [3] recycles 1 hard 0 soft 0.40 temp 1 loss 4.84 helix 1.34 pae 0.22 i_pae 0.24 con 1.99 i_con 2.55 plddt 0.83 ptm 0.88 i_ptm 0.73 rg 1.86\n",
            "61 models [3] recycles 1 hard 0 soft 0.44 temp 1 loss 4.76 helix 1.31 pae 0.20 i_pae 0.22 con 1.97 i_con 2.47 plddt 0.85 ptm 0.89 i_ptm 0.75 rg 1.92\n",
            "62 models [2] recycles 1 hard 0 soft 0.48 temp 1 loss 5.00 helix 1.50 pae 0.25 i_pae 0.28 con 2.04 i_con 2.68 plddt 0.82 ptm 0.86 i_ptm 0.67 rg 1.90\n",
            "63 models [2] recycles 1 hard 0 soft 0.52 temp 1 loss 4.68 helix 1.45 pae 0.21 i_pae 0.24 con 1.95 i_con 2.47 plddt 0.85 ptm 0.88 i_ptm 0.74 rg 1.85\n",
            "64 models [3] recycles 1 hard 0 soft 0.56 temp 1 loss 5.16 helix 1.30 pae 0.30 i_pae 0.35 con 1.89 i_con 2.90 plddt 0.80 ptm 0.84 i_ptm 0.56 rg 1.88\n",
            "65 models [0] recycles 1 hard 0 soft 0.60 temp 1 loss 4.79 helix 1.40 pae 0.21 i_pae 0.24 con 2.00 i_con 2.50 plddt 0.83 ptm 0.88 i_ptm 0.74 rg 1.93\n",
            "66 models [4] recycles 1 hard 0 soft 0.64 temp 1 loss 5.03 helix 1.43 pae 0.26 i_pae 0.30 con 1.96 i_con 2.79 plddt 0.82 ptm 0.85 i_ptm 0.64 rg 1.80\n",
            "67 models [3] recycles 1 hard 0 soft 0.68 temp 1 loss 5.13 helix 1.41 pae 0.27 i_pae 0.30 con 1.98 i_con 2.82 plddt 0.80 ptm 0.85 i_ptm 0.63 rg 1.91\n",
            "68 models [4] recycles 1 hard 0 soft 0.72 temp 1 loss 4.73 helix 1.50 pae 0.21 i_pae 0.23 con 1.98 i_con 2.46 plddt 0.86 ptm 0.88 i_ptm 0.76 rg 2.01\n",
            "69 models [3] recycles 1 hard 0 soft 0.76 temp 1 loss 5.06 helix 1.27 pae 0.24 i_pae 0.27 con 2.05 i_con 2.65 plddt 0.83 ptm 0.87 i_ptm 0.70 rg 1.95\n",
            "70 models [3] recycles 1 hard 0 soft 0.80 temp 1 loss 4.90 helix 1.46 pae 0.23 i_pae 0.26 con 2.01 i_con 2.60 plddt 0.83 ptm 0.87 i_ptm 0.70 rg 1.93\n",
            "71 models [3] recycles 1 hard 0 soft 0.84 temp 1 loss 5.18 helix 1.30 pae 0.24 i_pae 0.27 con 2.16 i_con 2.68 plddt 0.81 ptm 0.87 i_ptm 0.70 rg 1.89\n",
            "72 models [1] recycles 1 hard 0 soft 0.88 temp 1 loss 5.78 helix 1.27 pae 0.37 i_pae 0.43 con 2.12 i_con 3.26 plddt 0.73 ptm 0.82 i_ptm 0.44 rg 1.78\n",
            "73 models [3] recycles 1 hard 0 soft 0.92 temp 1 loss 5.96 helix 1.25 pae 0.45 i_pae 0.53 con 2.07 i_con 3.52 plddt 0.67 ptm 0.79 i_ptm 0.31 rg 1.49\n",
            "74 models [2] recycles 1 hard 0 soft 0.96 temp 1 loss 9.48 helix 1.07 pae 0.64 i_pae 0.67 con 4.24 i_con 4.01 plddt 0.46 ptm 0.78 i_ptm 0.24 rg 3.79\n",
            "75 models [3] recycles 1 hard 0 soft 1 temp 1 loss 8.40 helix 1.00 pae 0.61 i_pae 0.65 con 4.10 i_con 3.97 plddt 0.44 ptm 0.78 i_ptm 0.25 rg 0.76\n",
            "Optimised logit trajectory pLDDT: 0.85\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [1] recycles 1 hard 0 soft 1 temp 0.96 loss 7.14 helix 0.87 pae 0.50 i_pae 0.55 con 3.09 i_con 3.67 plddt 0.57 ptm 0.80 i_ptm 0.32 rg 1.02\n",
            "77 models [3] recycles 1 hard 0 soft 1 temp 0.91 loss 7.89 helix 1.01 pae 0.58 i_pae 0.63 con 3.75 i_con 3.89 plddt 0.46 ptm 0.79 i_ptm 0.27 rg 0.55\n",
            "78 models [1] recycles 1 hard 0 soft 1 temp 0.87 loss 6.23 helix 1.18 pae 0.42 i_pae 0.49 con 2.32 i_con 3.50 plddt 0.66 ptm 0.81 i_ptm 0.36 rg 1.61\n",
            "79 models [0] recycles 1 hard 0 soft 1 temp 0.83 loss 5.48 helix 1.29 pae 0.32 i_pae 0.36 con 2.07 i_con 3.04 plddt 0.73 ptm 0.83 i_ptm 0.51 rg 1.79\n",
            "80 models [4] recycles 1 hard 0 soft 1 temp 0.79 loss 5.60 helix 1.25 pae 0.34 i_pae 0.39 con 2.12 i_con 3.09 plddt 0.75 ptm 0.83 i_ptm 0.50 rg 1.81\n",
            "81 models [0] recycles 1 hard 0 soft 1 temp 0.75 loss 5.27 helix 1.35 pae 0.26 i_pae 0.29 con 2.11 i_con 2.84 plddt 0.79 ptm 0.85 i_ptm 0.62 rg 1.82\n",
            "82 models [4] recycles 1 hard 0 soft 1 temp 0.72 loss 5.00 helix 1.38 pae 0.23 i_pae 0.25 con 2.08 i_con 2.59 plddt 0.83 ptm 0.87 i_ptm 0.73 rg 2.00\n",
            "83 models [0] recycles 1 hard 0 soft 1 temp 0.68 loss 5.72 helix 1.34 pae 0.35 i_pae 0.40 con 2.23 i_con 3.15 plddt 0.71 ptm 0.83 i_ptm 0.49 rg 1.70\n",
            "84 models [1] recycles 1 hard 0 soft 1 temp 0.64 loss 4.67 helix 1.35 pae 0.18 i_pae 0.19 con 2.06 i_con 2.28 plddt 0.86 ptm 0.90 i_ptm 0.82 rg 2.05\n",
            "85 models [2] recycles 1 hard 0 soft 1 temp 0.61 loss 4.98 helix 1.39 pae 0.26 i_pae 0.30 con 1.95 i_con 2.71 plddt 0.82 ptm 0.86 i_ptm 0.66 rg 1.91\n",
            "86 models [1] recycles 1 hard 0 soft 1 temp 0.58 loss 4.46 helix 1.40 pae 0.19 i_pae 0.21 con 1.91 i_con 2.27 plddt 0.86 ptm 0.90 i_ptm 0.80 rg 1.91\n",
            "87 models [3] recycles 1 hard 0 soft 1 temp 0.54 loss 4.99 helix 1.40 pae 0.22 i_pae 0.25 con 2.04 i_con 2.65 plddt 0.83 ptm 0.87 i_ptm 0.71 rg 1.90\n",
            "88 models [3] recycles 1 hard 0 soft 1 temp 0.51 loss 4.27 helix 1.59 pae 0.17 i_pae 0.19 con 1.88 i_con 2.18 plddt 0.89 ptm 0.90 i_ptm 0.82 rg 1.94\n",
            "89 models [1] recycles 1 hard 0 soft 1 temp 0.48 loss 4.50 helix 1.50 pae 0.18 i_pae 0.19 con 1.91 i_con 2.31 plddt 0.87 ptm 0.90 i_ptm 0.81 rg 2.03\n",
            "90 models [2] recycles 1 hard 0 soft 1 temp 0.45 loss 4.78 helix 1.39 pae 0.22 i_pae 0.24 con 2.00 i_con 2.50 plddt 0.85 ptm 0.88 i_ptm 0.75 rg 1.86\n",
            "91 models [0] recycles 1 hard 0 soft 1 temp 0.42 loss 4.26 helix 1.47 pae 0.17 i_pae 0.18 con 1.89 i_con 2.12 plddt 0.88 ptm 0.90 i_ptm 0.84 rg 1.94\n",
            "92 models [4] recycles 1 hard 0 soft 1 temp 0.39 loss 7.21 helix 1.12 pae 0.56 i_pae 0.62 con 3.04 i_con 3.87 plddt 0.52 ptm 0.79 i_ptm 0.27 rg 0.86\n",
            "93 models [1] recycles 1 hard 0 soft 1 temp 0.37 loss 4.64 helix 1.46 pae 0.18 i_pae 0.19 con 2.15 i_con 2.16 plddt 0.86 ptm 0.91 i_ptm 0.84 rg 2.16\n",
            "94 models [0] recycles 1 hard 0 soft 1 temp 0.34 loss 4.73 helix 1.40 pae 0.21 i_pae 0.24 con 1.92 i_con 2.51 plddt 0.84 ptm 0.88 i_ptm 0.75 rg 1.92\n",
            "95 models [2] recycles 1 hard 0 soft 1 temp 0.32 loss 4.35 helix 1.41 pae 0.18 i_pae 0.20 con 1.90 i_con 2.15 plddt 0.88 ptm 0.90 i_ptm 0.83 rg 2.02\n",
            "96 models [0] recycles 1 hard 0 soft 1 temp 0.29 loss 4.53 helix 1.39 pae 0.19 i_pae 0.21 con 1.91 i_con 2.33 plddt 0.86 ptm 0.89 i_ptm 0.80 rg 1.96\n",
            "97 models [4] recycles 1 hard 0 soft 1 temp 0.27 loss 6.07 helix 1.10 pae 0.37 i_pae 0.42 con 2.52 i_con 3.13 plddt 0.70 ptm 0.83 i_ptm 0.50 rg 1.67\n",
            "98 models [1] recycles 1 hard 0 soft 1 temp 0.25 loss 4.79 helix 1.41 pae 0.19 i_pae 0.21 con 2.03 i_con 2.47 plddt 0.85 ptm 0.90 i_ptm 0.79 rg 1.93\n",
            "99 models [4] recycles 1 hard 0 soft 1 temp 0.23 loss 4.25 helix 1.48 pae 0.17 i_pae 0.19 con 1.85 i_con 2.16 plddt 0.89 ptm 0.90 i_ptm 0.84 rg 1.90\n",
            "100 models [0] recycles 1 hard 0 soft 1 temp 0.21 loss 7.93 helix 1.12 pae 0.58 i_pae 0.62 con 3.67 i_con 3.89 plddt 0.48 ptm 0.78 i_ptm 0.26 rg 1.07\n",
            "101 models [0] recycles 1 hard 0 soft 1 temp 0.19 loss 8.03 helix 1.15 pae 0.59 i_pae 0.63 con 3.87 i_con 3.92 plddt 0.46 ptm 0.78 i_ptm 0.26 rg 0.65\n",
            "102 models [3] recycles 1 hard 0 soft 1 temp 0.17 loss 9.11 helix 1.17 pae 0.58 i_pae 0.60 con 4.18 i_con 3.73 plddt 0.47 ptm 0.80 i_ptm 0.30 rg 3.89\n",
            "103 models [4] recycles 1 hard 0 soft 1 temp 0.15 loss 8.74 helix 1.30 pae 0.64 i_pae 0.68 con 4.10 i_con 3.98 plddt 0.42 ptm 0.78 i_ptm 0.22 rg 2.10\n",
            "104 models [1] recycles 1 hard 0 soft 1 temp 0.14 loss 8.93 helix 1.22 pae 0.58 i_pae 0.60 con 4.27 i_con 3.79 plddt 0.46 ptm 0.80 i_ptm 0.29 rg 2.86\n",
            "105 models [2] recycles 1 hard 0 soft 1 temp 0.12 loss 8.07 helix 1.19 pae 0.61 i_pae 0.65 con 3.86 i_con 3.93 plddt 0.46 ptm 0.79 i_ptm 0.25 rg 0.79\n",
            "106 models [2] recycles 1 hard 0 soft 1 temp 0.11 loss 6.16 helix 1.14 pae 0.37 i_pae 0.41 con 2.66 i_con 3.10 plddt 0.71 ptm 0.83 i_ptm 0.52 rg 1.66\n",
            "107 models [2] recycles 1 hard 0 soft 1 temp 0.09 loss 8.67 helix 1.26 pae 0.65 i_pae 0.69 con 4.15 i_con 4.09 plddt 0.40 ptm 0.78 i_ptm 0.22 rg 1.28\n",
            "108 models [2] recycles 1 hard 0 soft 1 temp 0.08 loss 8.35 helix 1.28 pae 0.65 i_pae 0.70 con 4.03 i_con 4.15 plddt 0.44 ptm 0.78 i_ptm 0.21 rg 0.43\n",
            "109 models [3] recycles 1 hard 0 soft 1 temp 0.07 loss 8.78 helix 1.22 pae 0.56 i_pae 0.59 con 4.19 i_con 3.68 plddt 0.47 ptm 0.80 i_ptm 0.31 rg 3.00\n",
            "110 models [0] recycles 1 hard 0 soft 1 temp 0.06 loss 8.37 helix 1.29 pae 0.63 i_pae 0.67 con 4.01 i_con 4.07 plddt 0.42 ptm 0.77 i_ptm 0.21 rg 0.88\n",
            "111 models [0] recycles 1 hard 0 soft 1 temp 0.05 loss 8.37 helix 1.27 pae 0.47 i_pae 0.48 con 4.10 i_con 3.39 plddt 0.53 ptm 0.82 i_ptm 0.48 rg 3.17\n",
            "112 models [1] recycles 1 hard 0 soft 1 temp 0.04 loss 8.66 helix 1.23 pae 0.50 i_pae 0.52 con 4.11 i_con 3.51 plddt 0.53 ptm 0.82 i_ptm 0.41 rg 3.64\n",
            "113 models [0] recycles 1 hard 0 soft 1 temp 0.03 loss 8.27 helix 1.30 pae 0.47 i_pae 0.49 con 3.98 i_con 3.48 plddt 0.54 ptm 0.82 i_ptm 0.43 rg 2.97\n",
            "114 models [3] recycles 1 hard 0 soft 1 temp 0.03 loss 8.26 helix 1.28 pae 0.49 i_pae 0.52 con 4.02 i_con 3.48 plddt 0.53 ptm 0.82 i_ptm 0.39 rg 2.71\n",
            "115 models [2] recycles 1 hard 0 soft 1 temp 0.02 loss 8.10 helix 1.29 pae 0.62 i_pae 0.67 con 3.94 i_con 4.02 plddt 0.45 ptm 0.78 i_ptm 0.23 rg 0.39\n",
            "116 models [2] recycles 1 hard 0 soft 1 temp 0.02 loss 8.24 helix 1.25 pae 0.63 i_pae 0.67 con 4.02 i_con 4.01 plddt 0.43 ptm 0.78 i_ptm 0.23 rg 0.53\n",
            "117 models [0] recycles 1 hard 0 soft 1 temp 0.01 loss 8.23 helix 1.25 pae 0.48 i_pae 0.50 con 3.97 i_con 3.51 plddt 0.53 ptm 0.82 i_ptm 0.42 rg 2.70\n",
            "118 models [2] recycles 1 hard 0 soft 1 temp 0.01 loss 8.47 helix 1.27 pae 0.65 i_pae 0.69 con 4.09 i_con 4.07 plddt 0.41 ptm 0.78 i_ptm 0.21 rg 0.91\n",
            "119 models [0] recycles 1 hard 0 soft 1 temp 0.01 loss 8.37 helix 1.31 pae 0.65 i_pae 0.69 con 4.09 i_con 4.15 plddt 0.42 ptm 0.77 i_ptm 0.21 rg 0.31\n",
            "120 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 8.15 helix 1.24 pae 0.45 i_pae 0.47 con 4.00 i_con 3.36 plddt 0.56 ptm 0.83 i_ptm 0.45 rg 2.88\n",
            "Softmax trajectory pLDDT good, continuing: 0.89\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 8.23 helix 1.23 pae 0.39 i_pae 0.40 con 4.05 i_con 3.17 plddt 0.57 ptm 0.85 i_ptm 0.54 rg 3.72\n",
            "122 models [2] recycles 1 hard 1 soft 1 temp 0.01 loss 8.11 helix 1.24 pae 0.54 i_pae 0.58 con 3.90 i_con 3.73 plddt 0.46 ptm 0.80 i_ptm 0.31 rg 1.65\n",
            "123 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 8.15 helix 1.28 pae 0.43 i_pae 0.45 con 4.00 i_con 3.32 plddt 0.53 ptm 0.84 i_ptm 0.48 rg 3.10\n",
            "124 models [4] recycles 1 hard 1 soft 1 temp 0.01 loss 7.86 helix 1.21 pae 0.53 i_pae 0.57 con 3.66 i_con 3.70 plddt 0.46 ptm 0.80 i_ptm 0.32 rg 1.71\n",
            "125 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 8.20 helix 1.30 pae 0.39 i_pae 0.40 con 4.04 i_con 3.14 plddt 0.57 ptm 0.85 i_ptm 0.54 rg 3.86\n",
            "One-hot trajectory pLDDT too low to continue: 0.46\n",
            "Trajectory starting confidence low, skipping analysis and MPNN optimisation\n",
            "\n",
            "Starting trajectory took: 0 hours, 4 minutes, 59 seconds\n",
            "\n",
            "Starting trajectory: 6ARU_l48_s388764\n",
            "Stage 1: Test Logits\n",
            "1 models [0] recycles 1 hard 0 soft 0.02 temp 1 loss 8.56 helix 1.28 pae 0.74 i_pae 0.77 con 4.32 i_con 4.28 plddt 0.28 ptm 0.77 i_ptm 0.18 rg -0.46\n",
            "2 models [2] recycles 1 hard 0 soft 0.04 temp 1 loss 10.62 helix 1.20 pae 0.70 i_pae 0.72 con 4.47 i_con 4.20 plddt 0.35 ptm 0.78 i_ptm 0.23 rg 6.19\n",
            "3 models [3] recycles 1 hard 0 soft 0.05 temp 1 loss 8.76 helix 1.23 pae 0.66 i_pae 0.68 con 4.17 i_con 4.03 plddt 0.32 ptm 0.79 i_ptm 0.24 rg 1.64\n",
            "4 models [2] recycles 1 hard 0 soft 0.07 temp 1 loss 9.63 helix 1.13 pae 0.67 i_pae 0.69 con 4.32 i_con 4.01 plddt 0.35 ptm 0.79 i_ptm 0.24 rg 4.00\n",
            "5 models [3] recycles 1 hard 0 soft 0.09 temp 1 loss 8.97 helix 1.42 pae 0.69 i_pae 0.71 con 4.24 i_con 4.03 plddt 0.28 ptm 0.78 i_ptm 0.21 rg 2.26\n",
            "6 models [4] recycles 1 hard 0 soft 0.11 temp 1 loss 8.26 helix 1.33 pae 0.65 i_pae 0.68 con 4.24 i_con 3.97 plddt 0.31 ptm 0.78 i_ptm 0.25 rg 0.07\n",
            "7 models [1] recycles 1 hard 0 soft 0.13 temp 1 loss 8.69 helix 1.14 pae 0.64 i_pae 0.67 con 4.44 i_con 3.96 plddt 0.37 ptm 0.79 i_ptm 0.25 rg 0.67\n",
            "8 models [1] recycles 1 hard 0 soft 0.14 temp 1 loss 8.57 helix 1.13 pae 0.65 i_pae 0.69 con 4.29 i_con 3.98 plddt 0.36 ptm 0.79 i_ptm 0.22 rg 0.69\n",
            "9 models [1] recycles 1 hard 0 soft 0.16 temp 1 loss 8.72 helix 1.33 pae 0.65 i_pae 0.67 con 4.40 i_con 4.04 plddt 0.37 ptm 0.79 i_ptm 0.26 rg 0.85\n",
            "10 models [3] recycles 1 hard 0 soft 0.18 temp 1 loss 8.00 helix 0.94 pae 0.60 i_pae 0.64 con 3.81 i_con 3.92 plddt 0.40 ptm 0.79 i_ptm 0.27 rg 0.51\n",
            "11 models [1] recycles 1 hard 0 soft 0.20 temp 1 loss 7.55 helix 0.87 pae 0.54 i_pae 0.58 con 3.63 i_con 3.75 plddt 0.44 ptm 0.80 i_ptm 0.31 rg 0.25\n",
            "12 models [0] recycles 1 hard 0 soft 0.22 temp 1 loss 7.74 helix 0.94 pae 0.58 i_pae 0.62 con 3.75 i_con 3.88 plddt 0.42 ptm 0.79 i_ptm 0.28 rg 0.00\n",
            "13 models [2] recycles 1 hard 0 soft 0.23 temp 1 loss 7.56 helix 0.92 pae 0.57 i_pae 0.62 con 3.65 i_con 3.85 plddt 0.45 ptm 0.79 i_ptm 0.27 rg -0.18\n",
            "14 models [3] recycles 1 hard 0 soft 0.25 temp 1 loss 7.60 helix 0.96 pae 0.56 i_pae 0.61 con 3.49 i_con 3.87 plddt 0.46 ptm 0.79 i_ptm 0.29 rg 0.52\n",
            "15 models [0] recycles 1 hard 0 soft 0.27 temp 1 loss 7.44 helix 1.05 pae 0.57 i_pae 0.62 con 3.47 i_con 3.91 plddt 0.45 ptm 0.78 i_ptm 0.26 rg -0.04\n",
            "16 models [1] recycles 1 hard 0 soft 0.29 temp 1 loss 7.56 helix 0.96 pae 0.55 i_pae 0.60 con 3.59 i_con 3.78 plddt 0.44 ptm 0.79 i_ptm 0.31 rg 0.34\n",
            "17 models [0] recycles 1 hard 0 soft 0.31 temp 1 loss 7.23 helix 1.17 pae 0.52 i_pae 0.57 con 3.33 i_con 3.72 plddt 0.51 ptm 0.80 i_ptm 0.31 rg 0.60\n",
            "18 models [3] recycles 1 hard 0 soft 0.32 temp 1 loss 7.46 helix 1.23 pae 0.49 i_pae 0.51 con 3.62 i_con 3.56 plddt 0.50 ptm 0.82 i_ptm 0.43 rg 1.09\n",
            "19 models [1] recycles 1 hard 0 soft 0.34 temp 1 loss 7.27 helix 1.12 pae 0.50 i_pae 0.55 con 3.29 i_con 3.72 plddt 0.52 ptm 0.81 i_ptm 0.35 rg 0.87\n",
            "20 models [1] recycles 1 hard 0 soft 0.36 temp 1 loss 6.95 helix 1.26 pae 0.40 i_pae 0.42 con 3.38 i_con 3.29 plddt 0.58 ptm 0.84 i_ptm 0.51 rg 1.29\n",
            "21 models [3] recycles 1 hard 0 soft 0.38 temp 1 loss 7.08 helix 1.10 pae 0.47 i_pae 0.51 con 3.26 i_con 3.52 plddt 0.56 ptm 0.81 i_ptm 0.40 rg 1.07\n",
            "22 models [2] recycles 1 hard 0 soft 0.40 temp 1 loss 7.12 helix 1.12 pae 0.46 i_pae 0.49 con 3.38 i_con 3.45 plddt 0.55 ptm 0.82 i_ptm 0.42 rg 1.05\n",
            "23 models [3] recycles 1 hard 0 soft 0.41 temp 1 loss 6.38 helix 1.14 pae 0.39 i_pae 0.43 con 2.75 i_con 3.27 plddt 0.64 ptm 0.83 i_ptm 0.48 rg 1.48\n",
            "24 models [0] recycles 1 hard 0 soft 0.43 temp 1 loss 6.62 helix 1.14 pae 0.41 i_pae 0.46 con 2.87 i_con 3.41 plddt 0.62 ptm 0.82 i_ptm 0.43 rg 1.36\n",
            "25 models [4] recycles 1 hard 0 soft 0.45 temp 1 loss 6.00 helix 1.32 pae 0.34 i_pae 0.38 con 2.66 i_con 3.08 plddt 0.70 ptm 0.85 i_ptm 0.55 rg 1.42\n",
            "26 models [3] recycles 1 hard 0 soft 0.47 temp 1 loss 5.97 helix 1.28 pae 0.34 i_pae 0.38 con 2.55 i_con 3.13 plddt 0.70 ptm 0.84 i_ptm 0.53 rg 1.48\n",
            "27 models [2] recycles 1 hard 0 soft 0.49 temp 1 loss 6.13 helix 1.36 pae 0.38 i_pae 0.43 con 2.59 i_con 3.26 plddt 0.69 ptm 0.83 i_ptm 0.48 rg 1.48\n",
            "28 models [4] recycles 1 hard 0 soft 0.50 temp 1 loss 6.00 helix 1.43 pae 0.37 i_pae 0.43 con 2.48 i_con 3.30 plddt 0.70 ptm 0.82 i_ptm 0.45 rg 1.33\n",
            "29 models [2] recycles 1 hard 0 soft 0.52 temp 1 loss 5.75 helix 1.41 pae 0.32 i_pae 0.36 con 2.46 i_con 3.03 plddt 0.73 ptm 0.84 i_ptm 0.56 rg 1.54\n",
            "30 models [0] recycles 1 hard 0 soft 0.54 temp 1 loss 5.83 helix 1.44 pae 0.32 i_pae 0.35 con 2.53 i_con 3.12 plddt 0.70 ptm 0.85 i_ptm 0.55 rg 1.36\n",
            "31 models [0] recycles 1 hard 0 soft 0.56 temp 1 loss 5.53 helix 1.65 pae 0.33 i_pae 0.37 con 2.29 i_con 3.11 plddt 0.72 ptm 0.84 i_ptm 0.51 rg 1.34\n",
            "32 models [4] recycles 1 hard 0 soft 0.58 temp 1 loss 5.69 helix 1.53 pae 0.33 i_pae 0.37 con 2.39 i_con 3.10 plddt 0.73 ptm 0.85 i_ptm 0.55 rg 1.44\n",
            "33 models [1] recycles 1 hard 0 soft 0.59 temp 1 loss 5.36 helix 1.47 pae 0.27 i_pae 0.30 con 2.31 i_con 2.86 plddt 0.76 ptm 0.87 i_ptm 0.65 rg 1.48\n",
            "34 models [2] recycles 1 hard 0 soft 0.61 temp 1 loss 5.46 helix 1.48 pae 0.29 i_pae 0.33 con 2.28 i_con 2.96 plddt 0.76 ptm 0.85 i_ptm 0.61 rg 1.56\n",
            "35 models [4] recycles 1 hard 0 soft 0.63 temp 1 loss 5.04 helix 1.58 pae 0.22 i_pae 0.24 con 2.36 i_con 2.53 plddt 0.80 ptm 0.89 i_ptm 0.76 rg 1.60\n",
            "36 models [1] recycles 1 hard 0 soft 0.65 temp 1 loss 5.43 helix 1.39 pae 0.27 i_pae 0.29 con 2.45 i_con 2.78 plddt 0.75 ptm 0.88 i_ptm 0.68 rg 1.47\n",
            "37 models [2] recycles 1 hard 0 soft 0.67 temp 1 loss 5.12 helix 1.50 pae 0.23 i_pae 0.25 con 2.36 i_con 2.59 plddt 0.80 ptm 0.88 i_ptm 0.74 rg 1.54\n",
            "38 models [1] recycles 1 hard 0 soft 0.68 temp 1 loss 4.39 helix 1.69 pae 0.18 i_pae 0.19 con 2.13 i_con 2.19 plddt 0.85 ptm 0.91 i_ptm 0.83 rg 1.54\n",
            "39 models [4] recycles 1 hard 0 soft 0.70 temp 1 loss 4.85 helix 1.66 pae 0.21 i_pae 0.23 con 2.27 i_con 2.49 plddt 0.82 ptm 0.89 i_ptm 0.77 rg 1.53\n",
            "40 models [3] recycles 1 hard 0 soft 0.72 temp 1 loss 4.68 helix 1.66 pae 0.20 i_pae 0.22 con 2.22 i_con 2.36 plddt 0.83 ptm 0.89 i_ptm 0.79 rg 1.53\n",
            "41 models [4] recycles 1 hard 0 soft 0.74 temp 1 loss 4.39 helix 1.79 pae 0.17 i_pae 0.18 con 2.12 i_con 2.21 plddt 0.86 ptm 0.91 i_ptm 0.83 rg 1.60\n",
            "42 models [1] recycles 1 hard 0 soft 0.76 temp 1 loss 4.74 helix 1.65 pae 0.19 i_pae 0.20 con 2.29 i_con 2.33 plddt 0.83 ptm 0.90 i_ptm 0.82 rg 1.66\n",
            "43 models [3] recycles 1 hard 0 soft 0.77 temp 1 loss 4.29 helix 1.65 pae 0.17 i_pae 0.18 con 2.10 i_con 2.14 plddt 0.87 ptm 0.91 i_ptm 0.85 rg 1.46\n",
            "44 models [1] recycles 1 hard 0 soft 0.79 temp 1 loss 4.54 helix 1.66 pae 0.18 i_pae 0.19 con 2.21 i_con 2.25 plddt 0.84 ptm 0.91 i_ptm 0.83 rg 1.52\n",
            "45 models [1] recycles 1 hard 0 soft 0.81 temp 1 loss 4.28 helix 1.71 pae 0.17 i_pae 0.18 con 2.11 i_con 2.11 plddt 0.86 ptm 0.91 i_ptm 0.85 rg 1.56\n",
            "46 models [1] recycles 1 hard 0 soft 0.83 temp 1 loss 4.56 helix 1.65 pae 0.19 i_pae 0.20 con 2.13 i_con 2.34 plddt 0.84 ptm 0.90 i_ptm 0.81 rg 1.58\n",
            "47 models [0] recycles 1 hard 0 soft 0.85 temp 1 loss 4.63 helix 1.78 pae 0.19 i_pae 0.20 con 2.24 i_con 2.34 plddt 0.83 ptm 0.90 i_ptm 0.81 rg 1.55\n",
            "48 models [3] recycles 1 hard 0 soft 0.86 temp 1 loss 4.12 helix 1.84 pae 0.17 i_pae 0.18 con 2.06 i_con 2.07 plddt 0.87 ptm 0.91 i_ptm 0.84 rg 1.47\n",
            "49 models [1] recycles 1 hard 0 soft 0.88 temp 1 loss 4.70 helix 1.67 pae 0.20 i_pae 0.22 con 2.23 i_con 2.39 plddt 0.82 ptm 0.90 i_ptm 0.80 rg 1.52\n",
            "50 models [0] recycles 1 hard 0 soft 0.90 temp 1 loss 4.26 helix 1.82 pae 0.17 i_pae 0.18 con 2.10 i_con 2.12 plddt 0.87 ptm 0.90 i_ptm 0.83 rg 1.60\n",
            "Initial trajectory pLDDT good, continuing: 0.87\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [0] recycles 1 hard 0 soft 0.04 temp 1 loss 5.41 helix 1.49 pae 0.29 i_pae 0.31 con 2.44 i_con 2.85 plddt 0.74 ptm 0.86 i_ptm 0.63 rg 1.28\n",
            "52 models [0] recycles 1 hard 0 soft 0.08 temp 1 loss 3.94 helix 1.89 pae 0.15 i_pae 0.16 con 2.00 i_con 1.94 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 1.57\n",
            "53 models [3] recycles 1 hard 0 soft 0.12 temp 1 loss 8.00 helix 1.26 pae 0.66 i_pae 0.68 con 4.19 i_con 3.94 plddt 0.33 ptm 0.78 i_ptm 0.23 rg -0.63\n",
            "54 models [1] recycles 1 hard 0 soft 0.16 temp 1 loss 3.86 helix 1.96 pae 0.15 i_pae 0.16 con 1.95 i_con 1.92 plddt 0.89 ptm 0.92 i_ptm 0.88 rg 1.61\n",
            "55 models [0] recycles 1 hard 0 soft 0.20 temp 1 loss 3.75 helix 2.09 pae 0.15 i_pae 0.16 con 1.90 i_con 1.92 plddt 0.90 ptm 0.91 i_ptm 0.87 rg 1.57\n",
            "56 models [1] recycles 1 hard 0 soft 0.24 temp 1 loss 4.53 helix 1.93 pae 0.20 i_pae 0.22 con 2.06 i_con 2.50 plddt 0.82 ptm 0.89 i_ptm 0.75 rg 1.41\n",
            "57 models [1] recycles 1 hard 0 soft 0.28 temp 1 loss 3.81 helix 1.97 pae 0.14 i_pae 0.15 con 1.93 i_con 1.91 plddt 0.89 ptm 0.92 i_ptm 0.87 rg 1.58\n",
            "58 models [0] recycles 1 hard 0 soft 0.32 temp 1 loss 4.14 helix 1.99 pae 0.17 i_pae 0.18 con 1.99 i_con 2.19 plddt 0.86 ptm 0.90 i_ptm 0.83 rg 1.48\n",
            "59 models [2] recycles 1 hard 0 soft 0.36 temp 1 loss 3.87 helix 2.08 pae 0.15 i_pae 0.16 con 1.89 i_con 2.04 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 1.57\n",
            "60 models [3] recycles 1 hard 0 soft 0.40 temp 1 loss 3.98 helix 1.90 pae 0.16 i_pae 0.17 con 1.96 i_con 2.03 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 1.52\n",
            "61 models [1] recycles 1 hard 0 soft 0.44 temp 1 loss 3.77 helix 1.98 pae 0.14 i_pae 0.15 con 1.91 i_con 1.90 plddt 0.89 ptm 0.92 i_ptm 0.88 rg 1.55\n",
            "62 models [1] recycles 1 hard 0 soft 0.48 temp 1 loss 3.84 helix 2.06 pae 0.15 i_pae 0.16 con 1.91 i_con 1.99 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 1.55\n",
            "63 models [1] recycles 1 hard 0 soft 0.52 temp 1 loss 3.68 helix 2.08 pae 0.14 i_pae 0.15 con 1.91 i_con 1.87 plddt 0.90 ptm 0.92 i_ptm 0.88 rg 1.47\n",
            "64 models [0] recycles 1 hard 0 soft 0.56 temp 1 loss 3.85 helix 2.05 pae 0.15 i_pae 0.16 con 1.95 i_con 1.99 plddt 0.88 ptm 0.91 i_ptm 0.86 rg 1.42\n",
            "65 models [4] recycles 1 hard 0 soft 0.60 temp 1 loss 3.97 helix 2.05 pae 0.16 i_pae 0.17 con 1.96 i_con 2.07 plddt 0.88 ptm 0.91 i_ptm 0.86 rg 1.50\n",
            "66 models [4] recycles 1 hard 0 soft 0.64 temp 1 loss 4.37 helix 1.73 pae 0.18 i_pae 0.19 con 2.08 i_con 2.22 plddt 0.85 ptm 0.90 i_ptm 0.83 rg 1.59\n",
            "67 models [3] recycles 1 hard 0 soft 0.68 temp 1 loss 4.12 helix 1.87 pae 0.17 i_pae 0.18 con 2.02 i_con 2.09 plddt 0.87 ptm 0.91 i_ptm 0.85 rg 1.55\n",
            "68 models [4] recycles 1 hard 0 soft 0.72 temp 1 loss 3.92 helix 1.96 pae 0.15 i_pae 0.16 con 1.97 i_con 2.01 plddt 0.88 ptm 0.91 i_ptm 0.86 rg 1.46\n",
            "69 models [1] recycles 1 hard 0 soft 0.76 temp 1 loss 3.89 helix 1.83 pae 0.15 i_pae 0.16 con 1.96 i_con 1.97 plddt 0.89 ptm 0.92 i_ptm 0.88 rg 1.39\n",
            "70 models [3] recycles 1 hard 0 soft 0.80 temp 1 loss 7.36 helix 1.22 pae 0.57 i_pae 0.64 con 3.30 i_con 3.96 plddt 0.50 ptm 0.79 i_ptm 0.27 rg 0.29\n",
            "71 models [4] recycles 1 hard 0 soft 0.84 temp 1 loss 4.65 helix 1.73 pae 0.20 i_pae 0.22 con 2.16 i_con 2.45 plddt 0.82 ptm 0.89 i_ptm 0.77 rg 1.42\n",
            "72 models [1] recycles 1 hard 0 soft 0.88 temp 1 loss 7.05 helix 1.23 pae 0.53 i_pae 0.61 con 3.00 i_con 3.85 plddt 0.55 ptm 0.79 i_ptm 0.27 rg 0.71\n",
            "73 models [3] recycles 1 hard 0 soft 0.92 temp 1 loss 5.41 helix 1.47 pae 0.26 i_pae 0.29 con 2.49 i_con 2.75 plddt 0.77 ptm 0.87 i_ptm 0.67 rg 1.42\n",
            "74 models [4] recycles 1 hard 0 soft 0.96 temp 1 loss 4.21 helix 1.76 pae 0.16 i_pae 0.18 con 2.07 i_con 2.13 plddt 0.88 ptm 0.91 i_ptm 0.85 rg 1.46\n",
            "75 models [0] recycles 1 hard 0 soft 1 temp 1 loss 5.34 helix 1.39 pae 0.26 i_pae 0.28 con 2.45 i_con 2.77 plddt 0.76 ptm 0.87 i_ptm 0.68 rg 1.24\n",
            "Optimised logit trajectory pLDDT: 0.9\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [2] recycles 1 hard 0 soft 1 temp 0.96 loss 5.88 helix 1.33 pae 0.34 i_pae 0.38 con 2.64 i_con 3.05 plddt 0.70 ptm 0.84 i_ptm 0.56 rg 1.22\n",
            "77 models [0] recycles 1 hard 0 soft 1 temp 0.91 loss 4.32 helix 1.86 pae 0.17 i_pae 0.19 con 2.09 i_con 2.25 plddt 0.85 ptm 0.90 i_ptm 0.82 rg 1.43\n",
            "78 models [0] recycles 1 hard 0 soft 1 temp 0.87 loss 4.76 helix 1.60 pae 0.19 i_pae 0.21 con 2.25 i_con 2.44 plddt 0.83 ptm 0.90 i_ptm 0.80 rg 1.41\n",
            "79 models [1] recycles 1 hard 0 soft 1 temp 0.83 loss 5.25 helix 1.32 pae 0.23 i_pae 0.25 con 2.45 i_con 2.63 plddt 0.78 ptm 0.89 i_ptm 0.75 rg 1.37\n",
            "80 models [4] recycles 1 hard 0 soft 1 temp 0.79 loss 4.32 helix 1.71 pae 0.17 i_pae 0.18 con 2.14 i_con 2.16 plddt 0.87 ptm 0.91 i_ptm 0.84 rg 1.43\n",
            "81 models [0] recycles 1 hard 0 soft 1 temp 0.75 loss 4.87 helix 1.58 pae 0.21 i_pae 0.22 con 2.29 i_con 2.49 plddt 0.81 ptm 0.89 i_ptm 0.76 rg 1.39\n",
            "82 models [0] recycles 1 hard 0 soft 1 temp 0.72 loss 4.64 helix 1.57 pae 0.19 i_pae 0.20 con 2.21 i_con 2.37 plddt 0.83 ptm 0.90 i_ptm 0.81 rg 1.35\n",
            "83 models [1] recycles 1 hard 0 soft 1 temp 0.68 loss 8.37 helix 1.55 pae 0.64 i_pae 0.66 con 4.13 i_con 3.99 plddt 0.34 ptm 0.79 i_ptm 0.25 rg 0.94\n",
            "84 models [3] recycles 1 hard 0 soft 1 temp 0.64 loss 4.52 helix 1.56 pae 0.19 i_pae 0.20 con 2.15 i_con 2.28 plddt 0.85 ptm 0.91 i_ptm 0.82 rg 1.48\n",
            "85 models [3] recycles 1 hard 0 soft 1 temp 0.61 loss 4.60 helix 1.54 pae 0.19 i_pae 0.20 con 2.19 i_con 2.32 plddt 0.85 ptm 0.90 i_ptm 0.81 rg 1.43\n",
            "86 models [1] recycles 1 hard 0 soft 1 temp 0.58 loss 3.93 helix 2.03 pae 0.14 i_pae 0.16 con 1.95 i_con 2.04 plddt 0.89 ptm 0.92 i_ptm 0.87 rg 1.50\n",
            "87 models [2] recycles 1 hard 0 soft 1 temp 0.54 loss 4.52 helix 1.84 pae 0.19 i_pae 0.21 con 2.11 i_con 2.39 plddt 0.85 ptm 0.89 i_ptm 0.80 rg 1.49\n",
            "88 models [0] recycles 1 hard 0 soft 1 temp 0.51 loss 4.12 helix 1.79 pae 0.16 i_pae 0.17 con 2.04 i_con 2.10 plddt 0.88 ptm 0.91 i_ptm 0.85 rg 1.40\n",
            "89 models [0] recycles 1 hard 0 soft 1 temp 0.48 loss 3.97 helix 2.03 pae 0.15 i_pae 0.16 con 1.97 i_con 2.06 plddt 0.88 ptm 0.91 i_ptm 0.86 rg 1.52\n",
            "90 models [1] recycles 1 hard 0 soft 1 temp 0.45 loss 4.37 helix 1.90 pae 0.17 i_pae 0.18 con 2.08 i_con 2.29 plddt 0.85 ptm 0.90 i_ptm 0.83 rg 1.54\n",
            "91 models [0] recycles 1 hard 0 soft 1 temp 0.42 loss 4.32 helix 1.76 pae 0.17 i_pae 0.18 con 2.09 i_con 2.21 plddt 0.86 ptm 0.90 i_ptm 0.83 rg 1.46\n",
            "92 models [0] recycles 1 hard 0 soft 1 temp 0.39 loss 4.67 helix 1.63 pae 0.19 i_pae 0.21 con 2.20 i_con 2.40 plddt 0.83 ptm 0.89 i_ptm 0.79 rg 1.44\n",
            "93 models [4] recycles 1 hard 0 soft 1 temp 0.37 loss 7.33 helix 1.36 pae 0.52 i_pae 0.57 con 3.42 i_con 3.71 plddt 0.51 ptm 0.80 i_ptm 0.34 rg 0.86\n",
            "94 models [2] recycles 1 hard 0 soft 1 temp 0.34 loss 4.87 helix 1.58 pae 0.21 i_pae 0.24 con 2.22 i_con 2.53 plddt 0.82 ptm 0.89 i_ptm 0.75 rg 1.51\n",
            "95 models [2] recycles 1 hard 0 soft 1 temp 0.32 loss 4.52 helix 1.67 pae 0.18 i_pae 0.20 con 2.17 i_con 2.29 plddt 0.85 ptm 0.90 i_ptm 0.81 rg 1.46\n",
            "96 models [4] recycles 1 hard 0 soft 1 temp 0.29 loss 7.07 helix 1.43 pae 0.45 i_pae 0.48 con 3.46 i_con 3.42 plddt 0.53 ptm 0.83 i_ptm 0.44 rg 1.04\n",
            "97 models [0] recycles 1 hard 0 soft 1 temp 0.27 loss 4.03 helix 1.91 pae 0.15 i_pae 0.16 con 2.01 i_con 2.04 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 1.53\n",
            "98 models [1] recycles 1 hard 0 soft 1 temp 0.25 loss 4.05 helix 1.91 pae 0.15 i_pae 0.16 con 2.02 i_con 2.03 plddt 0.88 ptm 0.91 i_ptm 0.87 rg 1.63\n",
            "99 models [3] recycles 1 hard 0 soft 1 temp 0.23 loss 4.61 helix 1.83 pae 0.19 i_pae 0.20 con 2.16 i_con 2.37 plddt 0.84 ptm 0.90 i_ptm 0.80 rg 1.67\n",
            "100 models [3] recycles 1 hard 0 soft 1 temp 0.21 loss 4.10 helix 1.94 pae 0.15 i_pae 0.17 con 2.02 i_con 2.11 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 1.50\n",
            "101 models [0] recycles 1 hard 0 soft 1 temp 0.19 loss 4.37 helix 1.71 pae 0.17 i_pae 0.18 con 2.11 i_con 2.19 plddt 0.86 ptm 0.90 i_ptm 0.83 rg 1.56\n",
            "102 models [2] recycles 1 hard 0 soft 1 temp 0.17 loss 7.79 helix 1.39 pae 0.63 i_pae 0.68 con 3.67 i_con 4.06 plddt 0.42 ptm 0.78 i_ptm 0.23 rg 0.20\n",
            "103 models [0] recycles 1 hard 0 soft 1 temp 0.15 loss 8.09 helix 1.32 pae 0.60 i_pae 0.64 con 3.96 i_con 3.97 plddt 0.43 ptm 0.79 i_ptm 0.28 rg 0.56\n",
            "104 models [1] recycles 1 hard 0 soft 1 temp 0.14 loss 4.36 helix 1.73 pae 0.16 i_pae 0.18 con 2.12 i_con 2.14 plddt 0.86 ptm 0.91 i_ptm 0.85 rg 1.70\n",
            "105 models [2] recycles 1 hard 0 soft 1 temp 0.12 loss 7.13 helix 1.38 pae 0.57 i_pae 0.64 con 3.19 i_con 3.92 plddt 0.48 ptm 0.79 i_ptm 0.26 rg 0.18\n",
            "106 models [0] recycles 1 hard 0 soft 1 temp 0.11 loss 4.93 helix 1.73 pae 0.20 i_pae 0.22 con 2.31 i_con 2.56 plddt 0.81 ptm 0.89 i_ptm 0.76 rg 1.49\n",
            "107 models [4] recycles 1 hard 0 soft 1 temp 0.09 loss 4.62 helix 1.64 pae 0.19 i_pae 0.20 con 2.19 i_con 2.35 plddt 0.85 ptm 0.90 i_ptm 0.82 rg 1.50\n",
            "108 models [0] recycles 1 hard 0 soft 1 temp 0.08 loss 7.80 helix 1.50 pae 0.57 i_pae 0.60 con 3.92 i_con 3.84 plddt 0.42 ptm 0.80 i_ptm 0.31 rg 0.38\n",
            "109 models [0] recycles 1 hard 0 soft 1 temp 0.07 loss 8.09 helix 1.55 pae 0.64 i_pae 0.68 con 3.94 i_con 4.07 plddt 0.40 ptm 0.78 i_ptm 0.21 rg 0.40\n",
            "110 models [4] recycles 1 hard 0 soft 1 temp 0.06 loss 4.89 helix 1.52 pae 0.20 i_pae 0.21 con 2.26 i_con 2.48 plddt 0.83 ptm 0.89 i_ptm 0.79 rg 1.63\n",
            "111 models [4] recycles 1 hard 0 soft 1 temp 0.05 loss 7.92 helix 1.44 pae 0.62 i_pae 0.66 con 4.00 i_con 3.89 plddt 0.36 ptm 0.79 i_ptm 0.24 rg 0.17\n",
            "112 models [1] recycles 1 hard 0 soft 1 temp 0.04 loss 8.02 helix 1.49 pae 0.63 i_pae 0.67 con 3.99 i_con 4.03 plddt 0.38 ptm 0.79 i_ptm 0.24 rg 0.13\n",
            "113 models [0] recycles 1 hard 0 soft 1 temp 0.03 loss 8.03 helix 1.55 pae 0.66 i_pae 0.70 con 3.96 i_con 4.11 plddt 0.37 ptm 0.77 i_ptm 0.20 rg -0.06\n",
            "114 models [0] recycles 1 hard 0 soft 1 temp 0.03 loss 8.40 helix 1.51 pae 0.67 i_pae 0.71 con 3.94 i_con 4.20 plddt 0.37 ptm 0.77 i_ptm 0.19 rg 0.91\n",
            "115 models [0] recycles 1 hard 0 soft 1 temp 0.02 loss 7.95 helix 1.59 pae 0.66 i_pae 0.71 con 3.93 i_con 4.11 plddt 0.37 ptm 0.77 i_ptm 0.20 rg -0.19\n",
            "116 models [4] recycles 1 hard 0 soft 1 temp 0.02 loss 8.15 helix 1.51 pae 0.65 i_pae 0.69 con 4.05 i_con 3.96 plddt 0.35 ptm 0.78 i_ptm 0.22 rg 0.55\n",
            "117 models [2] recycles 1 hard 0 soft 1 temp 0.01 loss 8.26 helix 1.54 pae 0.65 i_pae 0.68 con 3.97 i_con 4.09 plddt 0.39 ptm 0.78 i_ptm 0.22 rg 0.78\n",
            "118 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 8.46 helix 1.53 pae 0.65 i_pae 0.69 con 3.99 i_con 4.04 plddt 0.38 ptm 0.79 i_ptm 0.23 rg 1.50\n",
            "119 models [0] recycles 1 hard 0 soft 1 temp 0.01 loss 8.20 helix 1.67 pae 0.64 i_pae 0.68 con 3.95 i_con 4.03 plddt 0.37 ptm 0.78 i_ptm 0.22 rg 0.98\n",
            "120 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 7.87 helix 1.49 pae 0.60 i_pae 0.64 con 3.78 i_con 3.91 plddt 0.42 ptm 0.79 i_ptm 0.27 rg 0.74\n",
            "Softmax trajectory pLDDT good, continuing: 0.89\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [2] recycles 1 hard 1 soft 1 temp 0.01 loss 8.17 helix 1.58 pae 0.64 i_pae 0.69 con 3.88 i_con 4.09 plddt 0.36 ptm 0.79 i_ptm 0.22 rg 0.79\n",
            "122 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 8.18 helix 1.69 pae 0.63 i_pae 0.68 con 3.87 i_con 4.10 plddt 0.34 ptm 0.78 i_ptm 0.21 rg 0.97\n",
            "123 models [4] recycles 1 hard 1 soft 1 temp 0.01 loss 8.14 helix 1.60 pae 0.63 i_pae 0.67 con 3.93 i_con 3.94 plddt 0.33 ptm 0.79 i_ptm 0.24 rg 1.10\n",
            "124 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 8.18 helix 1.69 pae 0.62 i_pae 0.67 con 3.85 i_con 4.02 plddt 0.34 ptm 0.78 i_ptm 0.23 rg 1.31\n",
            "125 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 8.18 helix 1.69 pae 0.62 i_pae 0.67 con 3.85 i_con 4.02 plddt 0.34 ptm 0.78 i_ptm 0.23 rg 1.31\n",
            "One-hot trajectory pLDDT too low to continue: 0.33\n",
            "Trajectory starting confidence low, skipping analysis and MPNN optimisation\n",
            "\n",
            "Starting trajectory took: 0 hours, 4 minutes, 54 seconds\n",
            "\n",
            "Starting trajectory: 6ARU_l48_s781593\n",
            "Stage 1: Test Logits\n",
            "1 models [3] recycles 1 hard 0 soft 0.02 temp 1 loss 11.61 helix 2.14 pae 0.78 i_pae 0.81 con 4.89 i_con 4.31 plddt 0.28 ptm 0.78 i_ptm 0.16 rg 8.50\n",
            "2 models [3] recycles 1 hard 0 soft 0.04 temp 1 loss 10.23 helix 0.87 pae 0.65 i_pae 0.69 con 4.58 i_con 4.12 plddt 0.43 ptm 0.78 i_ptm 0.23 rg 4.59\n",
            "3 models [0] recycles 1 hard 0 soft 0.05 temp 1 loss 8.80 helix 1.03 pae 0.66 i_pae 0.70 con 4.23 i_con 4.10 plddt 0.34 ptm 0.78 i_ptm 0.22 rg 1.15\n",
            "4 models [0] recycles 1 hard 0 soft 0.07 temp 1 loss 8.72 helix 0.96 pae 0.67 i_pae 0.70 con 4.36 i_con 4.09 plddt 0.34 ptm 0.78 i_ptm 0.22 rg 0.35\n",
            "5 models [3] recycles 1 hard 0 soft 0.09 temp 1 loss 8.04 helix 1.02 pae 0.60 i_pae 0.63 con 3.87 i_con 3.91 plddt 0.39 ptm 0.80 i_ptm 0.28 rg 0.56\n",
            "6 models [2] recycles 1 hard 0 soft 0.11 temp 1 loss 8.66 helix 0.90 pae 0.67 i_pae 0.70 con 4.31 i_con 4.07 plddt 0.34 ptm 0.78 i_ptm 0.22 rg 0.35\n",
            "7 models [4] recycles 1 hard 0 soft 0.13 temp 1 loss 8.38 helix 0.77 pae 0.62 i_pae 0.66 con 4.12 i_con 3.92 plddt 0.38 ptm 0.79 i_ptm 0.25 rg 0.56\n",
            "8 models [2] recycles 1 hard 0 soft 0.14 temp 1 loss 8.82 helix 0.75 pae 0.60 i_pae 0.63 con 4.19 i_con 3.89 plddt 0.45 ptm 0.79 i_ptm 0.29 rg 1.92\n",
            "9 models [3] recycles 1 hard 0 soft 0.16 temp 1 loss 8.02 helix 0.76 pae 0.58 i_pae 0.63 con 3.67 i_con 3.93 plddt 0.45 ptm 0.79 i_ptm 0.28 rg 0.89\n",
            "10 models [2] recycles 1 hard 0 soft 0.18 temp 1 loss 8.10 helix 0.72 pae 0.56 i_pae 0.61 con 3.81 i_con 3.79 plddt 0.48 ptm 0.79 i_ptm 0.32 rg 1.14\n",
            "11 models [3] recycles 1 hard 0 soft 0.20 temp 1 loss 7.75 helix 0.81 pae 0.55 i_pae 0.59 con 3.59 i_con 3.80 plddt 0.46 ptm 0.80 i_ptm 0.32 rg 0.80\n",
            "12 models [1] recycles 1 hard 0 soft 0.22 temp 1 loss 7.41 helix 0.76 pae 0.54 i_pae 0.61 con 3.30 i_con 3.88 plddt 0.50 ptm 0.79 i_ptm 0.29 rg 0.31\n",
            "13 models [4] recycles 1 hard 0 soft 0.23 temp 1 loss 7.57 helix 0.62 pae 0.54 i_pae 0.60 con 3.49 i_con 3.74 plddt 0.49 ptm 0.80 i_ptm 0.30 rg 0.53\n",
            "14 models [2] recycles 1 hard 0 soft 0.25 temp 1 loss 7.24 helix 0.65 pae 0.53 i_pae 0.59 con 3.17 i_con 3.72 plddt 0.54 ptm 0.79 i_ptm 0.31 rg 0.66\n",
            "15 models [4] recycles 1 hard 0 soft 0.27 temp 1 loss 6.75 helix 0.56 pae 0.51 i_pae 0.60 con 2.51 i_con 3.69 plddt 0.61 ptm 0.79 i_ptm 0.26 rg 1.26\n",
            "16 models [1] recycles 1 hard 0 soft 0.29 temp 1 loss 7.09 helix 0.61 pae 0.47 i_pae 0.52 con 2.96 i_con 3.62 plddt 0.59 ptm 0.81 i_ptm 0.37 rg 1.27\n",
            "17 models [4] recycles 1 hard 0 soft 0.31 temp 1 loss 7.63 helix 0.76 pae 0.56 i_pae 0.62 con 3.49 i_con 3.81 plddt 0.48 ptm 0.79 i_ptm 0.27 rg 0.62\n",
            "18 models [3] recycles 1 hard 0 soft 0.32 temp 1 loss 7.52 helix 0.79 pae 0.55 i_pae 0.61 con 3.41 i_con 3.84 plddt 0.48 ptm 0.79 i_ptm 0.28 rg 0.44\n",
            "19 models [4] recycles 1 hard 0 soft 0.34 temp 1 loss 7.19 helix 0.85 pae 0.54 i_pae 0.61 con 3.18 i_con 3.74 plddt 0.52 ptm 0.79 i_ptm 0.27 rg 0.55\n",
            "20 models [4] recycles 1 hard 0 soft 0.36 temp 1 loss 7.17 helix 0.82 pae 0.52 i_pae 0.58 con 3.17 i_con 3.69 plddt 0.53 ptm 0.79 i_ptm 0.30 rg 0.70\n",
            "21 models [4] recycles 1 hard 0 soft 0.38 temp 1 loss 7.08 helix 0.89 pae 0.53 i_pae 0.61 con 2.92 i_con 3.83 plddt 0.55 ptm 0.78 i_ptm 0.26 rg 0.79\n",
            "22 models [3] recycles 1 hard 0 soft 0.40 temp 1 loss 7.26 helix 0.91 pae 0.54 i_pae 0.62 con 3.16 i_con 3.85 plddt 0.53 ptm 0.79 i_ptm 0.27 rg 0.51\n",
            "23 models [1] recycles 1 hard 0 soft 0.41 temp 1 loss 7.04 helix 0.87 pae 0.48 i_pae 0.54 con 3.08 i_con 3.66 plddt 0.56 ptm 0.80 i_ptm 0.32 rg 0.80\n",
            "24 models [4] recycles 1 hard 0 soft 0.43 temp 1 loss 6.12 helix 1.18 pae 0.51 i_pae 0.60 con 2.09 i_con 3.76 plddt 0.64 ptm 0.79 i_ptm 0.25 rg 0.98\n",
            "25 models [0] recycles 1 hard 0 soft 0.45 temp 1 loss 6.03 helix 1.28 pae 0.51 i_pae 0.61 con 1.87 i_con 3.83 plddt 0.66 ptm 0.78 i_ptm 0.24 rg 1.25\n",
            "26 models [4] recycles 1 hard 0 soft 0.47 temp 1 loss 5.83 helix 1.20 pae 0.48 i_pae 0.56 con 1.88 i_con 3.63 plddt 0.68 ptm 0.79 i_ptm 0.27 rg 1.22\n",
            "27 models [4] recycles 1 hard 0 soft 0.49 temp 1 loss 5.70 helix 1.23 pae 0.46 i_pae 0.54 con 1.82 i_con 3.55 plddt 0.70 ptm 0.79 i_ptm 0.28 rg 1.34\n",
            "28 models [4] recycles 1 hard 0 soft 0.50 temp 1 loss 5.68 helix 1.19 pae 0.43 i_pae 0.51 con 1.90 i_con 3.49 plddt 0.70 ptm 0.80 i_ptm 0.34 rg 1.18\n",
            "29 models [0] recycles 1 hard 0 soft 0.52 temp 1 loss 5.59 helix 1.19 pae 0.40 i_pae 0.46 con 1.88 i_con 3.42 plddt 0.70 ptm 0.80 i_ptm 0.36 rg 1.26\n",
            "30 models [4] recycles 1 hard 0 soft 0.54 temp 1 loss 5.66 helix 1.20 pae 0.43 i_pae 0.50 con 1.91 i_con 3.45 plddt 0.70 ptm 0.80 i_ptm 0.33 rg 1.27\n",
            "31 models [0] recycles 1 hard 0 soft 0.56 temp 1 loss 5.90 helix 1.05 pae 0.41 i_pae 0.47 con 2.12 i_con 3.45 plddt 0.67 ptm 0.80 i_ptm 0.38 rg 1.20\n",
            "32 models [4] recycles 1 hard 0 soft 0.58 temp 1 loss 5.57 helix 1.29 pae 0.43 i_pae 0.51 con 1.89 i_con 3.45 plddt 0.69 ptm 0.80 i_ptm 0.33 rg 1.13\n",
            "33 models [1] recycles 1 hard 0 soft 0.59 temp 1 loss 5.41 helix 1.03 pae 0.33 i_pae 0.38 con 1.90 i_con 3.20 plddt 0.74 ptm 0.83 i_ptm 0.47 rg 1.31\n",
            "34 models [3] recycles 1 hard 0 soft 0.61 temp 1 loss 5.53 helix 1.20 pae 0.40 i_pae 0.47 con 1.85 i_con 3.37 plddt 0.72 ptm 0.81 i_ptm 0.38 rg 1.33\n",
            "35 models [1] recycles 1 hard 0 soft 0.63 temp 1 loss 5.09 helix 1.07 pae 0.27 i_pae 0.31 con 1.91 i_con 2.90 plddt 0.77 ptm 0.86 i_ptm 0.60 rg 1.39\n",
            "36 models [4] recycles 1 hard 0 soft 0.65 temp 1 loss 5.13 helix 1.25 pae 0.33 i_pae 0.39 con 1.76 i_con 3.09 plddt 0.77 ptm 0.82 i_ptm 0.46 rg 1.41\n",
            "37 models [0] recycles 1 hard 0 soft 0.67 temp 1 loss 5.50 helix 1.10 pae 0.35 i_pae 0.40 con 1.95 i_con 3.27 plddt 0.73 ptm 0.82 i_ptm 0.45 rg 1.26\n",
            "38 models [4] recycles 1 hard 0 soft 0.68 temp 1 loss 5.03 helix 1.19 pae 0.32 i_pae 0.37 con 1.69 i_con 3.08 plddt 0.77 ptm 0.83 i_ptm 0.48 rg 1.36\n",
            "39 models [2] recycles 1 hard 0 soft 0.70 temp 1 loss 5.19 helix 1.32 pae 0.35 i_pae 0.41 con 1.74 i_con 3.23 plddt 0.76 ptm 0.82 i_ptm 0.44 rg 1.27\n",
            "40 models [0] recycles 1 hard 0 soft 0.72 temp 1 loss 4.84 helix 1.25 pae 0.24 i_pae 0.28 con 1.78 i_con 2.84 plddt 0.80 ptm 0.86 i_ptm 0.63 rg 1.45\n",
            "41 models [0] recycles 1 hard 0 soft 0.74 temp 1 loss 4.80 helix 1.18 pae 0.23 i_pae 0.26 con 1.80 i_con 2.75 plddt 0.81 ptm 0.87 i_ptm 0.66 rg 1.49\n",
            "42 models [3] recycles 1 hard 0 soft 0.76 temp 1 loss 4.70 helix 1.20 pae 0.24 i_pae 0.27 con 1.72 i_con 2.71 plddt 0.83 ptm 0.86 i_ptm 0.67 rg 1.57\n",
            "43 models [1] recycles 1 hard 0 soft 0.77 temp 1 loss 5.36 helix 1.11 pae 0.33 i_pae 0.38 con 1.89 i_con 3.19 plddt 0.74 ptm 0.84 i_ptm 0.48 rg 1.34\n",
            "44 models [1] recycles 1 hard 0 soft 0.79 temp 1 loss 5.27 helix 1.09 pae 0.30 i_pae 0.35 con 1.83 i_con 3.11 plddt 0.77 ptm 0.84 i_ptm 0.53 rg 1.50\n",
            "45 models [4] recycles 1 hard 0 soft 0.81 temp 1 loss 5.43 helix 1.22 pae 0.39 i_pae 0.46 con 1.80 i_con 3.33 plddt 0.73 ptm 0.81 i_ptm 0.40 rg 1.36\n",
            "46 models [2] recycles 1 hard 0 soft 0.83 temp 1 loss 5.07 helix 1.07 pae 0.30 i_pae 0.35 con 1.82 i_con 2.95 plddt 0.78 ptm 0.84 i_ptm 0.55 rg 1.38\n",
            "47 models [2] recycles 1 hard 0 soft 0.85 temp 1 loss 5.22 helix 1.13 pae 0.30 i_pae 0.35 con 1.93 i_con 3.03 plddt 0.76 ptm 0.84 i_ptm 0.53 rg 1.33\n",
            "48 models [2] recycles 1 hard 0 soft 0.86 temp 1 loss 4.71 helix 1.09 pae 0.24 i_pae 0.28 con 1.75 i_con 2.70 plddt 0.83 ptm 0.86 i_ptm 0.67 rg 1.44\n",
            "49 models [3] recycles 1 hard 0 soft 0.88 temp 1 loss 5.41 helix 0.97 pae 0.34 i_pae 0.40 con 1.92 i_con 3.19 plddt 0.74 ptm 0.83 i_ptm 0.49 rg 1.22\n",
            "50 models [0] recycles 1 hard 0 soft 0.90 temp 1 loss 5.18 helix 1.01 pae 0.28 i_pae 0.33 con 1.89 i_con 2.99 plddt 0.77 ptm 0.84 i_ptm 0.56 rg 1.38\n",
            "Initial trajectory pLDDT good, continuing: 0.83\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [1] recycles 1 hard 0 soft 0.04 temp 1 loss 4.32 helix 1.17 pae 0.19 i_pae 0.21 con 1.66 i_con 2.44 plddt 0.85 ptm 0.88 i_ptm 0.74 rg 1.50\n",
            "52 models [2] recycles 1 hard 0 soft 0.08 temp 1 loss 4.51 helix 1.18 pae 0.21 i_pae 0.24 con 1.70 i_con 2.61 plddt 0.85 ptm 0.87 i_ptm 0.71 rg 1.42\n",
            "53 models [2] recycles 1 hard 0 soft 0.12 temp 1 loss 4.38 helix 1.19 pae 0.20 i_pae 0.23 con 1.62 i_con 2.56 plddt 0.86 ptm 0.87 i_ptm 0.72 rg 1.42\n",
            "54 models [3] recycles 1 hard 0 soft 0.16 temp 1 loss 5.04 helix 1.12 pae 0.32 i_pae 0.37 con 1.74 i_con 3.05 plddt 0.78 ptm 0.83 i_ptm 0.52 rg 1.28\n",
            "55 models [4] recycles 1 hard 0 soft 0.20 temp 1 loss 4.83 helix 1.23 pae 0.29 i_pae 0.35 con 1.63 i_con 2.98 plddt 0.81 ptm 0.84 i_ptm 0.53 rg 1.34\n",
            "56 models [3] recycles 1 hard 0 soft 0.24 temp 1 loss 4.24 helix 1.22 pae 0.19 i_pae 0.21 con 1.58 i_con 2.46 plddt 0.87 ptm 0.89 i_ptm 0.76 rg 1.47\n",
            "57 models [1] recycles 1 hard 0 soft 0.28 temp 1 loss 4.56 helix 1.13 pae 0.22 i_pae 0.25 con 1.65 i_con 2.66 plddt 0.84 ptm 0.87 i_ptm 0.68 rg 1.47\n",
            "58 models [3] recycles 1 hard 0 soft 0.32 temp 1 loss 4.16 helix 1.16 pae 0.18 i_pae 0.20 con 1.61 i_con 2.33 plddt 0.88 ptm 0.88 i_ptm 0.79 rg 1.50\n",
            "59 models [0] recycles 1 hard 0 soft 0.36 temp 1 loss 4.09 helix 1.20 pae 0.18 i_pae 0.20 con 1.59 i_con 2.31 plddt 0.88 ptm 0.88 i_ptm 0.79 rg 1.43\n",
            "60 models [2] recycles 1 hard 0 soft 0.40 temp 1 loss 4.02 helix 1.26 pae 0.17 i_pae 0.19 con 1.56 i_con 2.27 plddt 0.90 ptm 0.89 i_ptm 0.81 rg 1.54\n",
            "61 models [4] recycles 1 hard 0 soft 0.44 temp 1 loss 4.12 helix 1.25 pae 0.18 i_pae 0.21 con 1.52 i_con 2.39 plddt 0.88 ptm 0.88 i_ptm 0.76 rg 1.51\n",
            "62 models [1] recycles 1 hard 0 soft 0.48 temp 1 loss 4.16 helix 1.17 pae 0.17 i_pae 0.20 con 1.58 i_con 2.37 plddt 0.88 ptm 0.89 i_ptm 0.79 rg 1.48\n",
            "63 models [4] recycles 1 hard 0 soft 0.52 temp 1 loss 3.93 helix 1.21 pae 0.16 i_pae 0.18 con 1.54 i_con 2.19 plddt 0.90 ptm 0.89 i_ptm 0.83 rg 1.53\n",
            "64 models [1] recycles 1 hard 0 soft 0.56 temp 1 loss 3.79 helix 1.23 pae 0.14 i_pae 0.16 con 1.56 i_con 2.04 plddt 0.91 ptm 0.91 i_ptm 0.85 rg 1.56\n",
            "65 models [0] recycles 1 hard 0 soft 0.60 temp 1 loss 3.93 helix 1.21 pae 0.16 i_pae 0.18 con 1.60 i_con 2.15 plddt 0.89 ptm 0.89 i_ptm 0.83 rg 1.47\n",
            "66 models [0] recycles 1 hard 0 soft 0.64 temp 1 loss 4.20 helix 1.15 pae 0.17 i_pae 0.19 con 1.64 i_con 2.35 plddt 0.88 ptm 0.89 i_ptm 0.79 rg 1.52\n",
            "67 models [1] recycles 1 hard 0 soft 0.68 temp 1 loss 3.74 helix 1.18 pae 0.14 i_pae 0.16 con 1.53 i_con 2.01 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 1.57\n",
            "68 models [2] recycles 1 hard 0 soft 0.72 temp 1 loss 4.65 helix 1.20 pae 0.24 i_pae 0.27 con 1.76 i_con 2.67 plddt 0.84 ptm 0.86 i_ptm 0.68 rg 1.41\n",
            "69 models [4] recycles 1 hard 0 soft 0.76 temp 1 loss 4.04 helix 1.07 pae 0.15 i_pae 0.17 con 1.67 i_con 2.11 plddt 0.90 ptm 0.90 i_ptm 0.85 rg 1.62\n",
            "70 models [3] recycles 1 hard 0 soft 0.80 temp 1 loss 4.01 helix 1.07 pae 0.15 i_pae 0.17 con 1.68 i_con 2.08 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 1.57\n",
            "71 models [0] recycles 1 hard 0 soft 0.84 temp 1 loss 4.18 helix 1.12 pae 0.17 i_pae 0.19 con 1.67 i_con 2.29 plddt 0.88 ptm 0.89 i_ptm 0.81 rg 1.51\n",
            "72 models [2] recycles 1 hard 0 soft 0.88 temp 1 loss 5.03 helix 0.88 pae 0.26 i_pae 0.30 con 1.89 i_con 2.80 plddt 0.81 ptm 0.86 i_ptm 0.65 rg 1.45\n",
            "73 models [2] recycles 1 hard 0 soft 0.92 temp 1 loss 5.48 helix 0.96 pae 0.34 i_pae 0.40 con 2.07 i_con 3.10 plddt 0.73 ptm 0.83 i_ptm 0.50 rg 1.28\n",
            "74 models [3] recycles 1 hard 0 soft 0.96 temp 1 loss 4.76 helix 1.09 pae 0.21 i_pae 0.23 con 1.94 i_con 2.55 plddt 0.84 ptm 0.89 i_ptm 0.76 rg 1.52\n",
            "75 models [2] recycles 1 hard 0 soft 1 temp 1 loss 7.97 helix 1.00 pae 0.63 i_pae 0.67 con 3.92 i_con 3.92 plddt 0.39 ptm 0.78 i_ptm 0.24 rg 0.06\n",
            "Optimised logit trajectory pLDDT: 0.91\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [4] recycles 1 hard 0 soft 1 temp 0.96 loss 6.07 helix 0.91 pae 0.45 i_pae 0.53 con 2.13 i_con 3.54 plddt 0.66 ptm 0.80 i_ptm 0.34 rg 1.23\n",
            "77 models [2] recycles 1 hard 0 soft 1 temp 0.91 loss 6.59 helix 0.89 pae 0.47 i_pae 0.55 con 2.70 i_con 3.63 plddt 0.60 ptm 0.80 i_ptm 0.34 rg 0.71\n",
            "78 models [3] recycles 1 hard 0 soft 1 temp 0.87 loss 5.59 helix 0.91 pae 0.31 i_pae 0.35 con 2.13 i_con 3.10 plddt 0.75 ptm 0.84 i_ptm 0.56 rg 1.44\n",
            "79 models [2] recycles 1 hard 0 soft 1 temp 0.83 loss 5.71 helix 0.92 pae 0.36 i_pae 0.41 con 2.18 i_con 3.18 plddt 0.72 ptm 0.83 i_ptm 0.50 rg 1.26\n",
            "80 models [4] recycles 1 hard 0 soft 1 temp 0.79 loss 5.42 helix 0.91 pae 0.34 i_pae 0.40 con 1.93 i_con 3.14 plddt 0.76 ptm 0.83 i_ptm 0.51 rg 1.34\n",
            "81 models [1] recycles 1 hard 0 soft 1 temp 0.75 loss 5.21 helix 0.89 pae 0.25 i_pae 0.28 con 2.06 i_con 2.81 plddt 0.79 ptm 0.87 i_ptm 0.67 rg 1.49\n",
            "82 models [0] recycles 1 hard 0 soft 1 temp 0.72 loss 4.94 helix 1.06 pae 0.27 i_pae 0.31 con 1.85 i_con 2.80 plddt 0.80 ptm 0.85 i_ptm 0.64 rg 1.41\n",
            "83 models [4] recycles 1 hard 0 soft 1 temp 0.68 loss 4.33 helix 1.05 pae 0.18 i_pae 0.21 con 1.72 i_con 2.35 plddt 0.87 ptm 0.89 i_ptm 0.79 rg 1.55\n",
            "84 models [1] recycles 1 hard 0 soft 1 temp 0.64 loss 4.84 helix 0.96 pae 0.21 i_pae 0.23 con 1.99 i_con 2.55 plddt 0.83 ptm 0.88 i_ptm 0.76 rg 1.52\n",
            "85 models [2] recycles 1 hard 0 soft 1 temp 0.61 loss 4.61 helix 0.91 pae 0.20 i_pae 0.22 con 1.95 i_con 2.33 plddt 0.86 ptm 0.88 i_ptm 0.81 rg 1.59\n",
            "86 models [3] recycles 1 hard 0 soft 1 temp 0.58 loss 5.15 helix 0.83 pae 0.22 i_pae 0.24 con 2.17 i_con 2.61 plddt 0.81 ptm 0.88 i_ptm 0.76 rg 1.60\n",
            "87 models [0] recycles 1 hard 0 soft 1 temp 0.54 loss 5.04 helix 0.91 pae 0.22 i_pae 0.24 con 2.12 i_con 2.61 plddt 0.81 ptm 0.87 i_ptm 0.72 rg 1.49\n",
            "88 models [3] recycles 1 hard 0 soft 1 temp 0.51 loss 4.63 helix 0.94 pae 0.19 i_pae 0.21 con 1.93 i_con 2.41 plddt 0.86 ptm 0.89 i_ptm 0.80 rg 1.50\n",
            "89 models [4] recycles 1 hard 0 soft 1 temp 0.48 loss 4.56 helix 1.06 pae 0.19 i_pae 0.21 con 1.84 i_con 2.44 plddt 0.86 ptm 0.88 i_ptm 0.77 rg 1.59\n",
            "90 models [3] recycles 1 hard 0 soft 1 temp 0.45 loss 4.75 helix 0.98 pae 0.19 i_pae 0.22 con 1.95 i_con 2.51 plddt 0.85 ptm 0.89 i_ptm 0.77 rg 1.53\n",
            "91 models [2] recycles 1 hard 0 soft 1 temp 0.42 loss 4.62 helix 0.95 pae 0.19 i_pae 0.21 con 1.90 i_con 2.43 plddt 0.86 ptm 0.88 i_ptm 0.79 rg 1.53\n",
            "92 models [0] recycles 1 hard 0 soft 1 temp 0.39 loss 4.83 helix 0.99 pae 0.20 i_pae 0.22 con 1.99 i_con 2.54 plddt 0.83 ptm 0.88 i_ptm 0.75 rg 1.55\n",
            "93 models [1] recycles 1 hard 0 soft 1 temp 0.37 loss 4.85 helix 0.91 pae 0.21 i_pae 0.23 con 1.97 i_con 2.57 plddt 0.83 ptm 0.88 i_ptm 0.76 rg 1.53\n",
            "94 models [4] recycles 1 hard 0 soft 1 temp 0.34 loss 4.73 helix 1.03 pae 0.20 i_pae 0.22 con 1.94 i_con 2.53 plddt 0.85 ptm 0.88 i_ptm 0.76 rg 1.50\n",
            "95 models [3] recycles 1 hard 0 soft 1 temp 0.32 loss 4.63 helix 0.91 pae 0.19 i_pae 0.20 con 1.98 i_con 2.34 plddt 0.85 ptm 0.89 i_ptm 0.81 rg 1.53\n",
            "96 models [3] recycles 1 hard 0 soft 1 temp 0.29 loss 4.59 helix 0.98 pae 0.18 i_pae 0.20 con 1.94 i_con 2.36 plddt 0.87 ptm 0.89 i_ptm 0.80 rg 1.57\n",
            "97 models [1] recycles 1 hard 0 soft 1 temp 0.27 loss 4.95 helix 0.94 pae 0.24 i_pae 0.27 con 1.86 i_con 2.77 plddt 0.81 ptm 0.87 i_ptm 0.68 rg 1.48\n",
            "98 models [1] recycles 1 hard 0 soft 1 temp 0.25 loss 5.58 helix 0.84 pae 0.26 i_pae 0.30 con 2.26 i_con 2.95 plddt 0.78 ptm 0.86 i_ptm 0.65 rg 1.48\n",
            "99 models [2] recycles 1 hard 0 soft 1 temp 0.23 loss 4.74 helix 0.98 pae 0.20 i_pae 0.22 con 1.98 i_con 2.47 plddt 0.85 ptm 0.88 i_ptm 0.77 rg 1.49\n",
            "100 models [1] recycles 1 hard 0 soft 1 temp 0.21 loss 5.05 helix 0.89 pae 0.22 i_pae 0.24 con 2.05 i_con 2.68 plddt 0.82 ptm 0.88 i_ptm 0.73 rg 1.48\n",
            "101 models [2] recycles 1 hard 0 soft 1 temp 0.19 loss 7.09 helix 0.96 pae 0.44 i_pae 0.48 con 3.30 i_con 3.48 plddt 0.60 ptm 0.82 i_ptm 0.44 rg 1.00\n",
            "102 models [3] recycles 1 hard 0 soft 1 temp 0.17 loss 5.19 helix 0.91 pae 0.22 i_pae 0.25 con 2.24 i_con 2.63 plddt 0.81 ptm 0.88 i_ptm 0.74 rg 1.51\n",
            "103 models [1] recycles 1 hard 0 soft 1 temp 0.15 loss 4.74 helix 0.93 pae 0.19 i_pae 0.21 con 1.91 i_con 2.50 plddt 0.85 ptm 0.89 i_ptm 0.77 rg 1.63\n",
            "104 models [0] recycles 1 hard 0 soft 1 temp 0.14 loss 4.75 helix 1.01 pae 0.20 i_pae 0.22 con 1.97 i_con 2.49 plddt 0.83 ptm 0.88 i_ptm 0.77 rg 1.55\n",
            "105 models [1] recycles 1 hard 0 soft 1 temp 0.12 loss 4.75 helix 0.96 pae 0.19 i_pae 0.21 con 1.92 i_con 2.53 plddt 0.85 ptm 0.89 i_ptm 0.78 rg 1.55\n",
            "106 models [3] recycles 1 hard 0 soft 1 temp 0.11 loss 4.63 helix 1.00 pae 0.19 i_pae 0.21 con 1.92 i_con 2.43 plddt 0.86 ptm 0.89 i_ptm 0.79 rg 1.56\n",
            "107 models [0] recycles 1 hard 0 soft 1 temp 0.09 loss 4.95 helix 0.98 pae 0.20 i_pae 0.23 con 2.05 i_con 2.61 plddt 0.83 ptm 0.88 i_ptm 0.73 rg 1.51\n",
            "108 models [0] recycles 1 hard 0 soft 1 temp 0.08 loss 7.05 helix 0.90 pae 0.45 i_pae 0.50 con 3.17 i_con 3.60 plddt 0.58 ptm 0.81 i_ptm 0.40 rg 0.84\n",
            "109 models [2] recycles 1 hard 0 soft 1 temp 0.07 loss 5.94 helix 0.96 pae 0.33 i_pae 0.37 con 2.56 i_con 3.07 plddt 0.73 ptm 0.85 i_ptm 0.59 rg 1.28\n",
            "110 models [1] recycles 1 hard 0 soft 1 temp 0.06 loss 6.53 helix 0.96 pae 0.38 i_pae 0.42 con 2.84 i_con 3.35 plddt 0.65 ptm 0.84 i_ptm 0.48 rg 1.21\n",
            "111 models [4] recycles 1 hard 0 soft 1 temp 0.05 loss 6.37 helix 1.02 pae 0.40 i_pae 0.45 con 2.72 i_con 3.37 plddt 0.64 ptm 0.83 i_ptm 0.46 rg 1.10\n",
            "112 models [2] recycles 1 hard 0 soft 1 temp 0.04 loss 6.46 helix 0.97 pae 0.38 i_pae 0.42 con 2.85 i_con 3.29 plddt 0.67 ptm 0.83 i_ptm 0.49 rg 1.20\n",
            "113 models [3] recycles 1 hard 0 soft 1 temp 0.03 loss 5.00 helix 0.98 pae 0.21 i_pae 0.22 con 2.22 i_con 2.47 plddt 0.83 ptm 0.90 i_ptm 0.80 rg 1.59\n",
            "114 models [2] recycles 1 hard 0 soft 1 temp 0.03 loss 6.27 helix 1.02 pae 0.36 i_pae 0.40 con 2.76 i_con 3.21 plddt 0.68 ptm 0.83 i_ptm 0.52 rg 1.21\n",
            "115 models [2] recycles 1 hard 0 soft 1 temp 0.02 loss 6.97 helix 1.07 pae 0.48 i_pae 0.53 con 3.13 i_con 3.59 plddt 0.57 ptm 0.81 i_ptm 0.38 rg 0.89\n",
            "116 models [2] recycles 1 hard 0 soft 1 temp 0.02 loss 6.65 helix 1.01 pae 0.40 i_pae 0.45 con 2.94 i_con 3.40 plddt 0.65 ptm 0.82 i_ptm 0.45 rg 1.15\n",
            "117 models [1] recycles 1 hard 0 soft 1 temp 0.01 loss 6.12 helix 0.87 pae 0.32 i_pae 0.36 con 2.62 i_con 3.15 plddt 0.71 ptm 0.86 i_ptm 0.59 rg 1.31\n",
            "118 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 5.35 helix 0.97 pae 0.23 i_pae 0.26 con 2.28 i_con 2.74 plddt 0.81 ptm 0.88 i_ptm 0.74 rg 1.55\n",
            "119 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 6.61 helix 0.91 pae 0.37 i_pae 0.40 con 3.01 i_con 3.27 plddt 0.66 ptm 0.84 i_ptm 0.53 rg 1.22\n",
            "120 models [1] recycles 1 hard 0 soft 1 temp 0.01 loss 6.22 helix 0.90 pae 0.31 i_pae 0.34 con 2.73 i_con 3.12 plddt 0.72 ptm 0.85 i_ptm 0.59 rg 1.40\n",
            "Softmax trajectory pLDDT good, continuing: 0.87\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 5.36 helix 1.02 pae 0.23 i_pae 0.26 con 2.28 i_con 2.75 plddt 0.77 ptm 0.88 i_ptm 0.74 rg 1.61\n",
            "122 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 6.32 helix 0.99 pae 0.33 i_pae 0.37 con 2.73 i_con 3.24 plddt 0.64 ptm 0.84 i_ptm 0.53 rg 1.36\n",
            "123 models [4] recycles 1 hard 1 soft 1 temp 0.01 loss 6.04 helix 1.10 pae 0.32 i_pae 0.35 con 2.58 i_con 3.15 plddt 0.66 ptm 0.85 i_ptm 0.55 rg 1.42\n",
            "124 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 6.32 helix 0.99 pae 0.33 i_pae 0.37 con 2.73 i_con 3.24 plddt 0.64 ptm 0.84 i_ptm 0.53 rg 1.36\n",
            "125 models [4] recycles 1 hard 1 soft 1 temp 0.01 loss 6.04 helix 1.10 pae 0.32 i_pae 0.35 con 2.58 i_con 3.15 plddt 0.66 ptm 0.85 i_ptm 0.55 rg 1.42\n",
            "One-hot trajectory pLDDT good, continuing: 0.77\n",
            "Stage 4: PSSM Semigreedy Optimisation\n",
            "Running semigreedy optimization...\n",
            "126 models [3] recycles 1 hard 1 soft 0 temp 1 loss 5.02 helix 1.09 pae 0.20 i_pae 0.22 con 2.13 i_con 2.56 plddt 0.81 ptm 0.90 i_ptm 0.78 rg 1.74\n",
            "127 models [3] recycles 1 hard 1 soft 0 temp 1 loss 5.66 helix 1.00 pae 0.26 i_pae 0.29 con 2.40 i_con 2.90 plddt 0.73 ptm 0.88 i_ptm 0.68 rg 1.63\n",
            "128 models [3] recycles 1 hard 1 soft 0 temp 1 loss 5.44 helix 0.97 pae 0.24 i_pae 0.26 con 2.26 i_con 2.81 plddt 0.77 ptm 0.88 i_ptm 0.72 rg 1.66\n",
            "129 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.63 helix 0.96 pae 0.41 i_pae 0.46 con 2.78 i_con 3.52 plddt 0.59 ptm 0.82 i_ptm 0.43 rg 1.13\n",
            "130 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.49 helix 0.95 pae 0.37 i_pae 0.41 con 2.80 i_con 3.36 plddt 0.61 ptm 0.83 i_ptm 0.50 rg 1.24\n",
            "131 models [0] recycles 1 hard 1 soft 0 temp 1 loss 7.42 helix 0.88 pae 0.50 i_pae 0.54 con 3.52 i_con 3.71 plddt 0.47 ptm 0.80 i_ptm 0.36 rg 0.37\n",
            "132 models [1] recycles 1 hard 1 soft 0 temp 1 loss 7.34 helix 0.93 pae 0.52 i_pae 0.58 con 3.31 i_con 3.82 plddt 0.49 ptm 0.81 i_ptm 0.33 rg 0.47\n",
            "133 models [0] recycles 1 hard 1 soft 0 temp 1 loss 7.06 helix 1.11 pae 0.54 i_pae 0.59 con 3.00 i_con 3.78 plddt 0.46 ptm 0.79 i_ptm 0.28 rg 0.82\n",
            "134 models [1] recycles 1 hard 1 soft 0 temp 1 loss 8.62 helix 1.31 pae 0.58 i_pae 0.59 con 4.32 i_con 3.74 plddt 0.36 ptm 0.81 i_ptm 0.33 rg 1.91\n",
            "135 models [0] recycles 1 hard 1 soft 0 temp 1 loss 8.33 helix 1.09 pae 0.61 i_pae 0.64 con 4.09 i_con 3.90 plddt 0.33 ptm 0.79 i_ptm 0.27 rg 0.87\n",
            "136 models [4] recycles 1 hard 1 soft 0 temp 1 loss 8.15 helix 1.07 pae 0.62 i_pae 0.66 con 3.96 i_con 3.94 plddt 0.31 ptm 0.79 i_ptm 0.25 rg 0.52\n",
            "137 models [4] recycles 1 hard 1 soft 0 temp 1 loss 7.98 helix 1.02 pae 0.62 i_pae 0.66 con 3.85 i_con 3.96 plddt 0.33 ptm 0.79 i_ptm 0.25 rg 0.19\n",
            "138 models [2] recycles 1 hard 1 soft 0 temp 1 loss 8.07 helix 1.02 pae 0.59 i_pae 0.63 con 3.90 i_con 3.95 plddt 0.38 ptm 0.79 i_ptm 0.28 rg 0.43\n",
            "139 models [2] recycles 1 hard 1 soft 0 temp 1 loss 8.15 helix 1.03 pae 0.60 i_pae 0.63 con 3.95 i_con 3.96 plddt 0.36 ptm 0.79 i_ptm 0.27 rg 0.48\n",
            "140 models [4] recycles 1 hard 1 soft 0 temp 1 loss 7.90 helix 1.12 pae 0.63 i_pae 0.66 con 3.99 i_con 3.90 plddt 0.29 ptm 0.79 i_ptm 0.25 rg -0.27\n",
            "Trajectory successful, final pLDDT: 0.81\n",
            "Starting trajectory took: 0 hours, 5 minutes, 33 seconds\n",
            "\n",
            "Fixing interface residues: B3,B6,B7,B9,B10,B11,B13,B14,B17,B18,B21,B22,B24,B30,B33,B34,B37,B41,B44,B45,B48\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s781593_mpnn1, skipping interface scoring\n",
            "No accepted MPNN designs found for this trajectory.\n",
            "Design and validation of trajectory 6ARU_l48_s781593 took: 0 hours, 1 minutes, 18 seconds\n",
            "Starting trajectory: 6ARU_l48_s890030\n",
            "Stage 1: Test Logits\n",
            "1 models [1] recycles 1 hard 0 soft 0.02 temp 1 loss 10.78 helix 1.39 pae 0.70 i_pae 0.72 con 4.65 i_con 4.31 plddt 0.38 ptm 0.79 i_ptm 0.23 rg 5.95\n",
            "2 models [2] recycles 1 hard 0 soft 0.04 temp 1 loss 9.60 helix 1.58 pae 0.72 i_pae 0.74 con 4.55 i_con 4.12 plddt 0.30 ptm 0.78 i_ptm 0.20 rg 3.11\n",
            "3 models [2] recycles 1 hard 0 soft 0.05 temp 1 loss 10.32 helix 1.18 pae 0.68 i_pae 0.70 con 4.37 i_con 4.08 plddt 0.39 ptm 0.78 i_ptm 0.23 rg 5.96\n",
            "4 models [2] recycles 1 hard 0 soft 0.07 temp 1 loss 7.83 helix 1.36 pae 0.64 i_pae 0.67 con 4.08 i_con 3.93 plddt 0.33 ptm 0.78 i_ptm 0.25 rg -0.68\n",
            "5 models [0] recycles 1 hard 0 soft 0.09 temp 1 loss 7.85 helix 1.24 pae 0.64 i_pae 0.66 con 4.09 i_con 3.93 plddt 0.34 ptm 0.78 i_ptm 0.26 rg -0.75\n",
            "6 models [0] recycles 1 hard 0 soft 0.11 temp 1 loss 8.29 helix 1.54 pae 0.70 i_pae 0.72 con 4.31 i_con 4.08 plddt 0.30 ptm 0.78 i_ptm 0.21 rg -0.35\n",
            "7 models [2] recycles 1 hard 0 soft 0.13 temp 1 loss 8.05 helix 1.39 pae 0.63 i_pae 0.65 con 4.16 i_con 3.88 plddt 0.37 ptm 0.79 i_ptm 0.26 rg -0.00\n",
            "8 models [4] recycles 1 hard 0 soft 0.14 temp 1 loss 7.62 helix 1.17 pae 0.62 i_pae 0.66 con 3.85 i_con 3.90 plddt 0.38 ptm 0.78 i_ptm 0.25 rg -0.62\n",
            "9 models [4] recycles 1 hard 0 soft 0.16 temp 1 loss 7.39 helix 1.16 pae 0.59 i_pae 0.63 con 3.69 i_con 3.80 plddt 0.40 ptm 0.79 i_ptm 0.26 rg -0.53\n",
            "10 models [4] recycles 1 hard 0 soft 0.18 temp 1 loss 7.26 helix 1.13 pae 0.55 i_pae 0.59 con 3.73 i_con 3.67 plddt 0.44 ptm 0.79 i_ptm 0.31 rg -0.56\n",
            "11 models [4] recycles 1 hard 0 soft 0.20 temp 1 loss 7.29 helix 1.10 pae 0.57 i_pae 0.62 con 3.49 i_con 3.85 plddt 0.46 ptm 0.78 i_ptm 0.27 rg -0.33\n",
            "12 models [3] recycles 1 hard 0 soft 0.22 temp 1 loss 7.26 helix 1.04 pae 0.57 i_pae 0.62 con 3.45 i_con 3.89 plddt 0.45 ptm 0.79 i_ptm 0.27 rg -0.48\n",
            "13 models [0] recycles 1 hard 0 soft 0.23 temp 1 loss 7.00 helix 0.98 pae 0.50 i_pae 0.55 con 3.39 i_con 3.66 plddt 0.52 ptm 0.80 i_ptm 0.34 rg -0.32\n",
            "14 models [2] recycles 1 hard 0 soft 0.25 temp 1 loss 6.84 helix 1.07 pae 0.51 i_pae 0.56 con 3.31 i_con 3.65 plddt 0.54 ptm 0.80 i_ptm 0.35 rg -0.46\n",
            "15 models [2] recycles 1 hard 0 soft 0.27 temp 1 loss 6.14 helix 1.26 pae 0.50 i_pae 0.57 con 2.55 i_con 3.68 plddt 0.60 ptm 0.79 i_ptm 0.30 rg -0.15\n",
            "16 models [1] recycles 1 hard 0 soft 0.29 temp 1 loss 6.33 helix 1.25 pae 0.55 i_pae 0.64 con 2.48 i_con 3.90 plddt 0.59 ptm 0.78 i_ptm 0.22 rg -0.10\n",
            "17 models [1] recycles 1 hard 0 soft 0.31 temp 1 loss 5.76 helix 1.27 pae 0.45 i_pae 0.52 con 2.35 i_con 3.54 plddt 0.64 ptm 0.81 i_ptm 0.35 rg -0.14\n",
            "18 models [3] recycles 1 hard 0 soft 0.32 temp 1 loss 5.64 helix 1.42 pae 0.49 i_pae 0.58 con 2.15 i_con 3.69 plddt 0.63 ptm 0.79 i_ptm 0.27 rg -0.33\n",
            "19 models [2] recycles 1 hard 0 soft 0.34 temp 1 loss 5.57 helix 1.40 pae 0.46 i_pae 0.53 con 2.20 i_con 3.57 plddt 0.65 ptm 0.80 i_ptm 0.31 rg -0.28\n",
            "20 models [4] recycles 1 hard 0 soft 0.36 temp 1 loss 5.71 helix 1.26 pae 0.47 i_pae 0.55 con 2.32 i_con 3.53 plddt 0.63 ptm 0.80 i_ptm 0.32 rg -0.26\n",
            "21 models [2] recycles 1 hard 0 soft 0.38 temp 1 loss 5.42 helix 1.39 pae 0.46 i_pae 0.53 con 2.12 i_con 3.47 plddt 0.67 ptm 0.80 i_ptm 0.31 rg -0.19\n",
            "22 models [4] recycles 1 hard 0 soft 0.40 temp 1 loss 5.07 helix 1.42 pae 0.35 i_pae 0.41 con 2.09 i_con 3.15 plddt 0.73 ptm 0.83 i_ptm 0.47 rg 0.07\n",
            "23 models [1] recycles 1 hard 0 soft 0.41 temp 1 loss 4.69 helix 1.37 pae 0.23 i_pae 0.26 con 2.15 i_con 2.70 plddt 0.79 ptm 0.88 i_ptm 0.72 rg 0.31\n",
            "24 models [3] recycles 1 hard 0 soft 0.43 temp 1 loss 4.92 helix 1.39 pae 0.28 i_pae 0.32 con 2.17 i_con 2.90 plddt 0.77 ptm 0.86 i_ptm 0.62 rg 0.28\n",
            "25 models [0] recycles 1 hard 0 soft 0.45 temp 1 loss 4.75 helix 1.39 pae 0.27 i_pae 0.30 con 2.09 i_con 2.83 plddt 0.76 ptm 0.86 i_ptm 0.63 rg 0.23\n",
            "26 models [4] recycles 1 hard 0 soft 0.47 temp 1 loss 4.28 helix 1.61 pae 0.19 i_pae 0.21 con 2.12 i_con 2.40 plddt 0.83 ptm 0.90 i_ptm 0.79 rg 0.41\n",
            "27 models [1] recycles 1 hard 0 soft 0.49 temp 1 loss 3.98 helix 1.57 pae 0.17 i_pae 0.18 con 2.06 i_con 2.16 plddt 0.85 ptm 0.91 i_ptm 0.85 rg 0.43\n",
            "28 models [1] recycles 1 hard 0 soft 0.50 temp 1 loss 3.91 helix 1.61 pae 0.16 i_pae 0.18 con 2.00 i_con 2.18 plddt 0.86 ptm 0.91 i_ptm 0.84 rg 0.37\n",
            "29 models [3] recycles 1 hard 0 soft 0.52 temp 1 loss 3.98 helix 1.57 pae 0.17 i_pae 0.19 con 1.97 i_con 2.27 plddt 0.86 ptm 0.90 i_ptm 0.81 rg 0.34\n",
            "30 models [3] recycles 1 hard 0 soft 0.54 temp 1 loss 3.80 helix 1.68 pae 0.17 i_pae 0.18 con 1.85 i_con 2.22 plddt 0.87 ptm 0.90 i_ptm 0.83 rg 0.42\n",
            "31 models [3] recycles 1 hard 0 soft 0.56 temp 1 loss 3.46 helix 1.84 pae 0.14 i_pae 0.16 con 1.84 i_con 1.95 plddt 0.90 ptm 0.92 i_ptm 0.88 rg 0.43\n",
            "32 models [2] recycles 1 hard 0 soft 0.58 temp 1 loss 3.79 helix 1.68 pae 0.16 i_pae 0.17 con 2.01 i_con 2.05 plddt 0.88 ptm 0.91 i_ptm 0.87 rg 0.42\n",
            "33 models [0] recycles 1 hard 0 soft 0.59 temp 1 loss 3.73 helix 1.64 pae 0.16 i_pae 0.17 con 1.91 i_con 2.08 plddt 0.88 ptm 0.91 i_ptm 0.85 rg 0.47\n",
            "34 models [2] recycles 1 hard 0 soft 0.61 temp 1 loss 3.83 helix 1.63 pae 0.16 i_pae 0.17 con 2.03 i_con 2.03 plddt 0.88 ptm 0.91 i_ptm 0.87 rg 0.54\n",
            "35 models [3] recycles 1 hard 0 soft 0.63 temp 1 loss 3.63 helix 1.74 pae 0.15 i_pae 0.16 con 1.90 i_con 1.99 plddt 0.89 ptm 0.92 i_ptm 0.87 rg 0.55\n",
            "36 models [0] recycles 1 hard 0 soft 0.65 temp 1 loss 3.90 helix 1.67 pae 0.16 i_pae 0.17 con 2.09 i_con 2.05 plddt 0.86 ptm 0.91 i_ptm 0.86 rg 0.52\n",
            "37 models [0] recycles 1 hard 0 soft 0.67 temp 1 loss 3.82 helix 1.56 pae 0.16 i_pae 0.17 con 2.01 i_con 2.01 plddt 0.87 ptm 0.92 i_ptm 0.87 rg 0.57\n",
            "38 models [0] recycles 1 hard 0 soft 0.68 temp 1 loss 3.32 helix 1.73 pae 0.14 i_pae 0.15 con 1.77 i_con 1.82 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 0.55\n",
            "39 models [1] recycles 1 hard 0 soft 0.70 temp 1 loss 3.78 helix 1.64 pae 0.16 i_pae 0.17 con 2.01 i_con 2.05 plddt 0.87 ptm 0.92 i_ptm 0.87 rg 0.38\n",
            "40 models [2] recycles 1 hard 0 soft 0.72 temp 1 loss 3.57 helix 1.71 pae 0.15 i_pae 0.16 con 1.87 i_con 1.98 plddt 0.90 ptm 0.91 i_ptm 0.88 rg 0.47\n",
            "41 models [3] recycles 1 hard 0 soft 0.74 temp 1 loss 3.65 helix 1.81 pae 0.15 i_pae 0.17 con 1.83 i_con 2.08 plddt 0.88 ptm 0.91 i_ptm 0.86 rg 0.62\n",
            "42 models [3] recycles 1 hard 0 soft 0.76 temp 1 loss 3.42 helix 1.80 pae 0.15 i_pae 0.16 con 1.86 i_con 1.89 plddt 0.90 ptm 0.92 i_ptm 0.89 rg 0.42\n",
            "43 models [4] recycles 1 hard 0 soft 0.77 temp 1 loss 3.33 helix 1.88 pae 0.14 i_pae 0.15 con 1.76 i_con 1.93 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 0.41\n",
            "44 models [4] recycles 1 hard 0 soft 0.79 temp 1 loss 3.17 helix 1.94 pae 0.14 i_pae 0.15 con 1.65 i_con 1.88 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 0.45\n",
            "45 models [2] recycles 1 hard 0 soft 0.81 temp 1 loss 3.50 helix 1.80 pae 0.15 i_pae 0.17 con 1.79 i_con 2.02 plddt 0.89 ptm 0.92 i_ptm 0.88 rg 0.42\n",
            "46 models [4] recycles 1 hard 0 soft 0.83 temp 1 loss 3.22 helix 1.92 pae 0.14 i_pae 0.15 con 1.71 i_con 1.87 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 0.42\n",
            "47 models [4] recycles 1 hard 0 soft 0.85 temp 1 loss 3.02 helix 1.96 pae 0.13 i_pae 0.14 con 1.64 i_con 1.76 plddt 0.92 ptm 0.92 i_ptm 0.90 rg 0.43\n",
            "48 models [2] recycles 1 hard 0 soft 0.86 temp 1 loss 3.49 helix 1.92 pae 0.15 i_pae 0.16 con 1.85 i_con 1.98 plddt 0.89 ptm 0.92 i_ptm 0.88 rg 0.48\n",
            "49 models [3] recycles 1 hard 0 soft 0.88 temp 1 loss 2.88 helix 2.06 pae 0.13 i_pae 0.14 con 1.61 i_con 1.67 plddt 0.93 ptm 0.93 i_ptm 0.91 rg 0.47\n",
            "50 models [0] recycles 1 hard 0 soft 0.90 temp 1 loss 7.06 helix 1.17 pae 0.50 i_pae 0.53 con 3.48 i_con 3.64 plddt 0.51 ptm 0.80 i_ptm 0.35 rg -0.16\n",
            "Initial trajectory pLDDT good, continuing: 0.93\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [3] recycles 1 hard 0 soft 0.04 temp 1 loss 9.88 helix 1.82 pae 0.88 i_pae 0.94 con 4.27 i_con 4.19 plddt 0.20 ptm 0.25 i_ptm 0.09 rg 4.66\n",
            "52 models [0] recycles 1 hard 0 soft 0.08 temp 1 loss 3.62 helix 1.68 pae 0.15 i_pae 0.16 con 1.99 i_con 1.90 plddt 0.88 ptm 0.92 i_ptm 0.88 rg 0.44\n",
            "53 models [3] recycles 1 hard 0 soft 0.12 temp 1 loss 2.75 helix 2.02 pae 0.12 i_pae 0.13 con 1.56 i_con 1.60 plddt 0.94 ptm 0.93 i_ptm 0.92 rg 0.41\n",
            "54 models [3] recycles 1 hard 0 soft 0.16 temp 1 loss 2.79 helix 2.13 pae 0.12 i_pae 0.13 con 1.57 i_con 1.66 plddt 0.93 ptm 0.93 i_ptm 0.91 rg 0.43\n",
            "55 models [1] recycles 1 hard 0 soft 0.20 temp 1 loss 2.90 helix 1.91 pae 0.13 i_pae 0.14 con 1.61 i_con 1.63 plddt 0.92 ptm 0.93 i_ptm 0.91 rg 0.51\n",
            "56 models [0] recycles 1 hard 0 soft 0.24 temp 1 loss 2.79 helix 1.92 pae 0.12 i_pae 0.13 con 1.54 i_con 1.65 plddt 0.93 ptm 0.92 i_ptm 0.91 rg 0.39\n",
            "57 models [4] recycles 1 hard 0 soft 0.28 temp 1 loss 8.27 helix 2.40 pae 0.77 i_pae 0.79 con 4.39 i_con 4.35 plddt 0.21 ptm 0.76 i_ptm 0.16 rg -0.86\n",
            "58 models [4] recycles 1 hard 0 soft 0.32 temp 1 loss 3.07 helix 2.14 pae 0.13 i_pae 0.14 con 1.64 i_con 1.89 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 0.35\n",
            "59 models [1] recycles 1 hard 0 soft 0.36 temp 1 loss 2.51 helix 2.16 pae 0.11 i_pae 0.12 con 1.46 i_con 1.51 plddt 0.94 ptm 0.93 i_ptm 0.92 rg 0.39\n",
            "60 models [0] recycles 1 hard 0 soft 0.40 temp 1 loss 2.78 helix 2.01 pae 0.12 i_pae 0.13 con 1.53 i_con 1.65 plddt 0.93 ptm 0.92 i_ptm 0.90 rg 0.42\n",
            "61 models [1] recycles 1 hard 0 soft 0.44 temp 1 loss 2.53 helix 2.14 pae 0.11 i_pae 0.12 con 1.47 i_con 1.54 plddt 0.94 ptm 0.93 i_ptm 0.92 rg 0.32\n",
            "62 models [1] recycles 1 hard 0 soft 0.48 temp 1 loss 2.46 helix 2.26 pae 0.11 i_pae 0.12 con 1.45 i_con 1.51 plddt 0.95 ptm 0.93 i_ptm 0.92 rg 0.34\n",
            "63 models [0] recycles 1 hard 0 soft 0.52 temp 1 loss 3.06 helix 1.96 pae 0.13 i_pae 0.14 con 1.63 i_con 1.83 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 0.35\n",
            "64 models [0] recycles 1 hard 0 soft 0.56 temp 1 loss 3.09 helix 1.91 pae 0.13 i_pae 0.14 con 1.67 i_con 1.75 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 0.50\n",
            "65 models [0] recycles 1 hard 0 soft 0.60 temp 1 loss 3.02 helix 2.12 pae 0.13 i_pae 0.14 con 1.61 i_con 1.84 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 0.44\n",
            "66 models [4] recycles 1 hard 0 soft 0.64 temp 1 loss 2.65 helix 2.33 pae 0.12 i_pae 0.13 con 1.51 i_con 1.65 plddt 0.94 ptm 0.93 i_ptm 0.91 rg 0.42\n",
            "67 models [4] recycles 1 hard 0 soft 0.68 temp 1 loss 2.90 helix 2.11 pae 0.12 i_pae 0.13 con 1.58 i_con 1.77 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 0.36\n",
            "68 models [2] recycles 1 hard 0 soft 0.72 temp 1 loss 2.99 helix 2.13 pae 0.13 i_pae 0.14 con 1.64 i_con 1.77 plddt 0.92 ptm 0.92 i_ptm 0.90 rg 0.45\n",
            "69 models [4] recycles 1 hard 0 soft 0.76 temp 1 loss 2.91 helix 2.01 pae 0.13 i_pae 0.14 con 1.56 i_con 1.74 plddt 0.92 ptm 0.92 i_ptm 0.90 rg 0.43\n",
            "70 models [3] recycles 1 hard 0 soft 0.80 temp 1 loss 3.67 helix 1.71 pae 0.16 i_pae 0.17 con 1.98 i_con 2.00 plddt 0.87 ptm 0.92 i_ptm 0.88 rg 0.35\n",
            "71 models [2] recycles 1 hard 0 soft 0.84 temp 1 loss 3.13 helix 2.12 pae 0.14 i_pae 0.15 con 1.73 i_con 1.83 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 0.40\n",
            "72 models [2] recycles 1 hard 0 soft 0.88 temp 1 loss 4.33 helix 1.60 pae 0.19 i_pae 0.20 con 2.37 i_con 2.21 plddt 0.83 ptm 0.91 i_ptm 0.84 rg 0.38\n",
            "73 models [1] recycles 1 hard 0 soft 0.92 temp 1 loss 3.48 helix 1.89 pae 0.14 i_pae 0.15 con 1.91 i_con 1.94 plddt 0.88 ptm 0.92 i_ptm 0.88 rg 0.37\n",
            "74 models [0] recycles 1 hard 0 soft 0.96 temp 1 loss 3.09 helix 1.96 pae 0.13 i_pae 0.14 con 1.70 i_con 1.79 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 0.37\n",
            "75 models [0] recycles 1 hard 0 soft 1 temp 1 loss 4.01 helix 1.62 pae 0.17 i_pae 0.18 con 2.14 i_con 2.09 plddt 0.84 ptm 0.91 i_ptm 0.86 rg 0.50\n",
            "Optimised logit trajectory pLDDT: 0.95\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [1] recycles 1 hard 0 soft 1 temp 0.96 loss 3.37 helix 1.78 pae 0.14 i_pae 0.15 con 1.82 i_con 1.87 plddt 0.89 ptm 0.92 i_ptm 0.89 rg 0.42\n",
            "77 models [4] recycles 1 hard 0 soft 1 temp 0.91 loss 3.43 helix 1.92 pae 0.15 i_pae 0.16 con 1.78 i_con 2.00 plddt 0.89 ptm 0.92 i_ptm 0.88 rg 0.45\n",
            "78 models [4] recycles 1 hard 0 soft 1 temp 0.87 loss 3.45 helix 1.82 pae 0.15 i_pae 0.16 con 1.83 i_con 1.95 plddt 0.89 ptm 0.92 i_ptm 0.88 rg 0.42\n",
            "79 models [2] recycles 1 hard 0 soft 1 temp 0.83 loss 3.47 helix 1.93 pae 0.15 i_pae 0.16 con 1.81 i_con 1.97 plddt 0.89 ptm 0.92 i_ptm 0.88 rg 0.60\n",
            "80 models [4] recycles 1 hard 0 soft 1 temp 0.79 loss 3.49 helix 1.85 pae 0.15 i_pae 0.16 con 1.82 i_con 1.95 plddt 0.89 ptm 0.92 i_ptm 0.88 rg 0.60\n",
            "81 models [4] recycles 1 hard 0 soft 1 temp 0.75 loss 3.21 helix 1.91 pae 0.13 i_pae 0.15 con 1.71 i_con 1.83 plddt 0.92 ptm 0.92 i_ptm 0.89 rg 0.53\n",
            "82 models [1] recycles 1 hard 0 soft 1 temp 0.72 loss 3.12 helix 1.99 pae 0.13 i_pae 0.14 con 1.73 i_con 1.74 plddt 0.91 ptm 0.93 i_ptm 0.90 rg 0.54\n",
            "83 models [2] recycles 1 hard 0 soft 1 temp 0.68 loss 3.36 helix 1.90 pae 0.15 i_pae 0.16 con 1.77 i_con 1.91 plddt 0.90 ptm 0.92 i_ptm 0.89 rg 0.52\n",
            "84 models [2] recycles 1 hard 0 soft 1 temp 0.64 loss 3.30 helix 2.02 pae 0.14 i_pae 0.15 con 1.73 i_con 1.96 plddt 0.90 ptm 0.92 i_ptm 0.88 rg 0.44\n",
            "85 models [2] recycles 1 hard 0 soft 1 temp 0.61 loss 3.02 helix 2.17 pae 0.13 i_pae 0.14 con 1.66 i_con 1.81 plddt 0.92 ptm 0.92 i_ptm 0.89 rg 0.41\n",
            "86 models [1] recycles 1 hard 0 soft 1 temp 0.58 loss 3.09 helix 1.98 pae 0.13 i_pae 0.14 con 1.66 i_con 1.82 plddt 0.92 ptm 0.92 i_ptm 0.89 rg 0.42\n",
            "87 models [2] recycles 1 hard 0 soft 1 temp 0.54 loss 5.86 helix 1.25 pae 0.33 i_pae 0.35 con 2.97 i_con 2.99 plddt 0.67 ptm 0.86 i_ptm 0.62 rg 0.19\n",
            "88 models [2] recycles 1 hard 0 soft 1 temp 0.51 loss 6.23 helix 1.22 pae 0.35 i_pae 0.36 con 3.23 i_con 3.01 plddt 0.64 ptm 0.86 i_ptm 0.65 rg 0.41\n",
            "89 models [1] recycles 1 hard 0 soft 1 temp 0.48 loss 2.86 helix 2.06 pae 0.12 i_pae 0.13 con 1.58 i_con 1.71 plddt 0.93 ptm 0.92 i_ptm 0.90 rg 0.39\n",
            "90 models [1] recycles 1 hard 0 soft 1 temp 0.45 loss 2.86 helix 2.01 pae 0.12 i_pae 0.13 con 1.57 i_con 1.71 plddt 0.93 ptm 0.92 i_ptm 0.90 rg 0.36\n",
            "91 models [4] recycles 1 hard 0 soft 1 temp 0.42 loss 5.11 helix 1.30 pae 0.25 i_pae 0.26 con 2.64 i_con 2.61 plddt 0.75 ptm 0.89 i_ptm 0.76 rg 0.30\n",
            "92 models [4] recycles 1 hard 0 soft 1 temp 0.39 loss 3.28 helix 2.01 pae 0.14 i_pae 0.16 con 1.66 i_con 2.03 plddt 0.90 ptm 0.91 i_ptm 0.88 rg 0.35\n",
            "93 models [3] recycles 1 hard 0 soft 1 temp 0.37 loss 2.98 helix 2.08 pae 0.13 i_pae 0.14 con 1.63 i_con 1.79 plddt 0.92 ptm 0.92 i_ptm 0.90 rg 0.34\n",
            "94 models [4] recycles 1 hard 0 soft 1 temp 0.34 loss 3.13 helix 2.06 pae 0.13 i_pae 0.15 con 1.70 i_con 1.87 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 0.34\n",
            "95 models [2] recycles 1 hard 0 soft 1 temp 0.32 loss 3.05 helix 1.99 pae 0.13 i_pae 0.14 con 1.66 i_con 1.80 plddt 0.92 ptm 0.92 i_ptm 0.90 rg 0.40\n",
            "96 models [1] recycles 1 hard 0 soft 1 temp 0.29 loss 3.01 helix 1.97 pae 0.13 i_pae 0.14 con 1.57 i_con 1.86 plddt 0.92 ptm 0.92 i_ptm 0.89 rg 0.32\n",
            "97 models [1] recycles 1 hard 0 soft 1 temp 0.27 loss 2.66 helix 2.18 pae 0.12 i_pae 0.13 con 1.48 i_con 1.66 plddt 0.93 ptm 0.93 i_ptm 0.91 rg 0.35\n",
            "98 models [2] recycles 1 hard 0 soft 1 temp 0.25 loss 3.36 helix 1.93 pae 0.14 i_pae 0.15 con 1.87 i_con 1.87 plddt 0.90 ptm 0.92 i_ptm 0.89 rg 0.39\n",
            "99 models [2] recycles 1 hard 0 soft 1 temp 0.23 loss 3.72 helix 1.70 pae 0.16 i_pae 0.17 con 1.99 i_con 2.02 plddt 0.88 ptm 0.91 i_ptm 0.88 rg 0.40\n",
            "100 models [3] recycles 1 hard 0 soft 1 temp 0.21 loss 3.19 helix 1.96 pae 0.13 i_pae 0.15 con 1.64 i_con 1.95 plddt 0.91 ptm 0.92 i_ptm 0.88 rg 0.34\n",
            "101 models [3] recycles 1 hard 0 soft 1 temp 0.19 loss 2.80 helix 2.15 pae 0.12 i_pae 0.13 con 1.55 i_con 1.71 plddt 0.93 ptm 0.92 i_ptm 0.90 rg 0.36\n",
            "102 models [4] recycles 1 hard 0 soft 1 temp 0.17 loss 2.92 helix 2.11 pae 0.13 i_pae 0.14 con 1.58 i_con 1.79 plddt 0.93 ptm 0.92 i_ptm 0.90 rg 0.36\n",
            "103 models [3] recycles 1 hard 0 soft 1 temp 0.15 loss 2.96 helix 2.09 pae 0.13 i_pae 0.14 con 1.61 i_con 1.78 plddt 0.93 ptm 0.92 i_ptm 0.90 rg 0.39\n",
            "104 models [2] recycles 1 hard 0 soft 1 temp 0.14 loss 5.17 helix 1.44 pae 0.25 i_pae 0.26 con 2.79 i_con 2.49 plddt 0.74 ptm 0.89 i_ptm 0.77 rg 0.50\n",
            "105 models [3] recycles 1 hard 0 soft 1 temp 0.12 loss 2.95 helix 2.16 pae 0.13 i_pae 0.14 con 1.56 i_con 1.86 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 0.36\n",
            "106 models [3] recycles 1 hard 0 soft 1 temp 0.11 loss 2.98 helix 2.05 pae 0.13 i_pae 0.14 con 1.57 i_con 1.84 plddt 0.93 ptm 0.92 i_ptm 0.90 rg 0.35\n",
            "107 models [3] recycles 1 hard 0 soft 1 temp 0.09 loss 3.51 helix 1.86 pae 0.15 i_pae 0.17 con 1.78 i_con 2.10 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 0.31\n",
            "108 models [1] recycles 1 hard 0 soft 1 temp 0.08 loss 2.86 helix 2.09 pae 0.12 i_pae 0.14 con 1.51 i_con 1.79 plddt 0.93 ptm 0.92 i_ptm 0.90 rg 0.36\n",
            "109 models [4] recycles 1 hard 0 soft 1 temp 0.07 loss 5.51 helix 1.31 pae 0.27 i_pae 0.28 con 2.91 i_con 2.65 plddt 0.71 ptm 0.89 i_ptm 0.74 rg 0.55\n",
            "110 models [1] recycles 1 hard 0 soft 1 temp 0.06 loss 2.93 helix 2.01 pae 0.13 i_pae 0.14 con 1.60 i_con 1.77 plddt 0.92 ptm 0.92 i_ptm 0.90 rg 0.29\n",
            "111 models [1] recycles 1 hard 0 soft 1 temp 0.05 loss 3.00 helix 2.06 pae 0.13 i_pae 0.14 con 1.62 i_con 1.82 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 0.31\n",
            "112 models [1] recycles 1 hard 0 soft 1 temp 0.04 loss 2.97 helix 1.96 pae 0.13 i_pae 0.14 con 1.59 i_con 1.79 plddt 0.92 ptm 0.92 i_ptm 0.90 rg 0.34\n",
            "113 models [2] recycles 1 hard 0 soft 1 temp 0.03 loss 5.56 helix 1.36 pae 0.28 i_pae 0.29 con 2.95 i_con 2.66 plddt 0.71 ptm 0.88 i_ptm 0.73 rg 0.57\n",
            "114 models [1] recycles 1 hard 0 soft 1 temp 0.03 loss 6.45 helix 1.18 pae 0.37 i_pae 0.39 con 3.20 i_con 3.18 plddt 0.61 ptm 0.85 i_ptm 0.56 rg 0.57\n",
            "115 models [4] recycles 1 hard 0 soft 1 temp 0.02 loss 7.23 helix 1.16 pae 0.54 i_pae 0.58 con 3.49 i_con 3.74 plddt 0.47 ptm 0.80 i_ptm 0.32 rg -0.07\n",
            "116 models [2] recycles 1 hard 0 soft 1 temp 0.02 loss 5.31 helix 1.39 pae 0.27 i_pae 0.28 con 2.76 i_con 2.64 plddt 0.74 ptm 0.88 i_ptm 0.75 rg 0.52\n",
            "117 models [2] recycles 1 hard 0 soft 1 temp 0.01 loss 5.05 helix 1.46 pae 0.25 i_pae 0.26 con 2.69 i_con 2.49 plddt 0.75 ptm 0.89 i_ptm 0.77 rg 0.47\n",
            "118 models [0] recycles 1 hard 0 soft 1 temp 0.01 loss 3.61 helix 1.77 pae 0.15 i_pae 0.17 con 1.89 i_con 2.06 plddt 0.88 ptm 0.91 i_ptm 0.86 rg 0.30\n",
            "119 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 3.08 helix 2.03 pae 0.13 i_pae 0.14 con 1.59 i_con 1.90 plddt 0.92 ptm 0.92 i_ptm 0.89 rg 0.38\n",
            "120 models [2] recycles 1 hard 0 soft 1 temp 0.01 loss 5.38 helix 1.33 pae 0.27 i_pae 0.29 con 2.75 i_con 2.71 plddt 0.72 ptm 0.88 i_ptm 0.72 rg 0.46\n",
            "Softmax trajectory pLDDT good, continuing: 0.93\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 4.98 helix 1.30 pae 0.22 i_pae 0.24 con 2.57 i_con 2.53 plddt 0.73 ptm 0.89 i_ptm 0.77 rg 0.39\n",
            "122 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 4.69 helix 1.40 pae 0.21 i_pae 0.22 con 2.45 i_con 2.33 plddt 0.76 ptm 0.91 i_ptm 0.82 rg 0.63\n",
            "123 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 2.80 helix 2.20 pae 0.12 i_pae 0.13 con 1.53 i_con 1.75 plddt 0.93 ptm 0.92 i_ptm 0.90 rg 0.38\n",
            "124 models [2] recycles 1 hard 1 soft 1 temp 0.01 loss 5.54 helix 1.30 pae 0.29 i_pae 0.31 con 2.75 i_con 2.88 plddt 0.67 ptm 0.87 i_ptm 0.67 rg 0.32\n",
            "125 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 5.24 helix 1.27 pae 0.25 i_pae 0.26 con 2.69 i_con 2.65 plddt 0.70 ptm 0.89 i_ptm 0.74 rg 0.40\n",
            "One-hot trajectory pLDDT good, continuing: 0.93\n",
            "Stage 4: PSSM Semigreedy Optimisation\n",
            "Running semigreedy optimization...\n",
            "126 models [3] recycles 1 hard 1 soft 0 temp 1 loss 2.97 helix 2.08 pae 0.12 i_pae 0.14 con 1.58 i_con 1.84 plddt 0.92 ptm 0.92 i_ptm 0.90 rg 0.33\n",
            "127 models [3] recycles 1 hard 1 soft 0 temp 1 loss 2.81 helix 2.16 pae 0.12 i_pae 0.13 con 1.55 i_con 1.74 plddt 0.93 ptm 0.93 i_ptm 0.91 rg 0.32\n",
            "128 models [2] recycles 1 hard 1 soft 0 temp 1 loss 4.07 helix 1.62 pae 0.19 i_pae 0.21 con 1.92 i_con 2.43 plddt 0.82 ptm 0.90 i_ptm 0.80 rg 0.30\n",
            "129 models [4] recycles 1 hard 1 soft 0 temp 1 loss 3.09 helix 1.97 pae 0.13 i_pae 0.14 con 1.65 i_con 1.87 plddt 0.90 ptm 0.92 i_ptm 0.90 rg 0.29\n",
            "130 models [1] recycles 1 hard 1 soft 0 temp 1 loss 4.55 helix 1.33 pae 0.19 i_pae 0.20 con 2.32 i_con 2.34 plddt 0.78 ptm 0.91 i_ptm 0.82 rg 0.52\n",
            "131 models [4] recycles 1 hard 1 soft 0 temp 1 loss 4.19 helix 1.54 pae 0.20 i_pae 0.22 con 2.00 i_con 2.44 plddt 0.80 ptm 0.90 i_ptm 0.79 rg 0.27\n",
            "132 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.87 helix 1.13 pae 0.54 i_pae 0.60 con 3.00 i_con 3.94 plddt 0.49 ptm 0.79 i_ptm 0.27 rg -0.31\n",
            "133 models [3] recycles 1 hard 1 soft 0 temp 1 loss 6.08 helix 1.34 pae 0.51 i_pae 0.60 con 2.31 i_con 3.90 plddt 0.57 ptm 0.79 i_ptm 0.26 rg -0.25\n",
            "134 models [4] recycles 1 hard 1 soft 0 temp 1 loss 5.90 helix 1.12 pae 0.33 i_pae 0.36 con 2.89 i_con 3.07 plddt 0.62 ptm 0.86 i_ptm 0.58 rg 0.15\n",
            "135 models [2] recycles 1 hard 1 soft 0 temp 1 loss 6.71 helix 1.16 pae 0.54 i_pae 0.61 con 2.87 i_con 3.96 plddt 0.52 ptm 0.79 i_ptm 0.27 rg -0.46\n",
            "136 models [1] recycles 1 hard 1 soft 0 temp 1 loss 4.60 helix 1.45 pae 0.21 i_pae 0.22 con 2.32 i_con 2.44 plddt 0.75 ptm 0.90 i_ptm 0.79 rg 0.44\n",
            "137 models [3] recycles 1 hard 1 soft 0 temp 1 loss 7.15 helix 1.14 pae 0.51 i_pae 0.55 con 3.38 i_con 3.72 plddt 0.47 ptm 0.81 i_ptm 0.35 rg 0.18\n",
            "138 models [4] recycles 1 hard 1 soft 0 temp 1 loss 7.14 helix 1.12 pae 0.53 i_pae 0.57 con 3.49 i_con 3.74 plddt 0.43 ptm 0.81 i_ptm 0.33 rg -0.35\n",
            "139 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.57 helix 1.12 pae 0.53 i_pae 0.60 con 2.71 i_con 3.91 plddt 0.53 ptm 0.79 i_ptm 0.28 rg -0.24\n",
            "140 models [1] recycles 1 hard 1 soft 0 temp 1 loss 6.42 helix 1.16 pae 0.51 i_pae 0.59 con 2.54 i_con 3.86 plddt 0.54 ptm 0.80 i_ptm 0.28 rg 0.06\n",
            "Trajectory successful, final pLDDT: 0.93\n",
            "Starting trajectory took: 0 hours, 5 minutes, 37 seconds\n",
            "\n",
            "Fixing interface residues: B3,B6,B10,B11,B12,B14,B15,B18,B19,B21,B22,B23,B25,B26,B27,B29,B30,B32,B34,B35,B36,B41\n",
            "Base AF2 filters not passed for 6ARU_l48_s890030_mpnn1, skipping interface scoring\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn1\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn2\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn3\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn4\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn5\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn6\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn7\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn8\n",
            "Base AF2 filters not passed for 6ARU_l48_s890030_mpnn9, skipping interface scoring\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn9\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn10\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn11\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn12\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn13\n",
            "Base AF2 filters not passed for 6ARU_l48_s890030_mpnn14, skipping interface scoring\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn14\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn15\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn16\n",
            "Unmet filter conditions for 6ARU_l48_s890030_mpnn17\n",
            "No accepted MPNN designs found for this trajectory.\n",
            "Design and validation of trajectory 6ARU_l48_s890030 took: 0 hours, 41 minutes, 47 seconds\n",
            "Starting trajectory: 6ARU_l48_s699876\n",
            "Stage 1: Test Logits\n",
            "1 models [4] recycles 1 hard 0 soft 0.02 temp 1 loss 10.17 helix 1.26 pae 0.71 i_pae 0.74 con 4.83 i_con 4.16 plddt 0.35 ptm 0.78 i_ptm 0.20 rg 3.62\n",
            "2 models [0] recycles 1 hard 0 soft 0.04 temp 1 loss 8.84 helix 1.18 pae 0.70 i_pae 0.73 con 4.32 i_con 4.12 plddt 0.29 ptm 0.77 i_ptm 0.20 rg 0.99\n",
            "3 models [2] recycles 1 hard 0 soft 0.05 temp 1 loss 9.91 helix 1.17 pae 0.71 i_pae 0.74 con 4.56 i_con 4.20 plddt 0.32 ptm 0.77 i_ptm 0.19 rg 3.44\n",
            "4 models [1] recycles 1 hard 0 soft 0.07 temp 1 loss 8.80 helix 0.85 pae 0.69 i_pae 0.73 con 4.44 i_con 4.15 plddt 0.37 ptm 0.78 i_ptm 0.19 rg 0.03\n",
            "5 models [0] recycles 1 hard 0 soft 0.09 temp 1 loss 9.18 helix 1.13 pae 0.66 i_pae 0.69 con 4.34 i_con 4.15 plddt 0.34 ptm 0.78 i_ptm 0.23 rg 1.97\n",
            "6 models [2] recycles 1 hard 0 soft 0.11 temp 1 loss 8.96 helix 0.71 pae 0.64 i_pae 0.68 con 4.14 i_con 4.10 plddt 0.43 ptm 0.78 i_ptm 0.24 rg 1.72\n",
            "7 models [4] recycles 1 hard 0 soft 0.13 temp 1 loss 8.73 helix 0.60 pae 0.60 i_pae 0.66 con 3.94 i_con 4.06 plddt 0.48 ptm 0.78 i_ptm 0.24 rg 1.71\n",
            "8 models [1] recycles 1 hard 0 soft 0.14 temp 1 loss 8.19 helix 0.77 pae 0.58 i_pae 0.62 con 3.90 i_con 3.94 plddt 0.44 ptm 0.79 i_ptm 0.28 rg 0.63\n",
            "9 models [2] recycles 1 hard 0 soft 0.16 temp 1 loss 8.26 helix 0.70 pae 0.59 i_pae 0.63 con 3.82 i_con 3.87 plddt 0.45 ptm 0.79 i_ptm 0.28 rg 1.30\n",
            "10 models [2] recycles 1 hard 0 soft 0.18 temp 1 loss 8.12 helix 0.83 pae 0.59 i_pae 0.64 con 3.74 i_con 3.96 plddt 0.45 ptm 0.78 i_ptm 0.27 rg 0.92\n",
            "11 models [3] recycles 1 hard 0 soft 0.20 temp 1 loss 8.17 helix 1.16 pae 0.64 i_pae 0.69 con 3.85 i_con 4.13 plddt 0.38 ptm 0.78 i_ptm 0.22 rg 0.36\n",
            "12 models [2] recycles 1 hard 0 soft 0.22 temp 1 loss 7.77 helix 0.90 pae 0.60 i_pae 0.65 con 3.68 i_con 3.92 plddt 0.41 ptm 0.78 i_ptm 0.25 rg 0.12\n",
            "13 models [4] recycles 1 hard 0 soft 0.23 temp 1 loss 7.46 helix 0.90 pae 0.53 i_pae 0.58 con 3.46 i_con 3.67 plddt 0.49 ptm 0.79 i_ptm 0.32 rg 0.84\n",
            "14 models [1] recycles 1 hard 0 soft 0.25 temp 1 loss 6.68 helix 0.87 pae 0.39 i_pae 0.42 con 3.01 i_con 3.28 plddt 0.61 ptm 0.84 i_ptm 0.51 rg 1.27\n",
            "15 models [2] recycles 1 hard 0 soft 0.27 temp 1 loss 6.56 helix 0.99 pae 0.41 i_pae 0.45 con 2.92 i_con 3.27 plddt 0.63 ptm 0.83 i_ptm 0.48 rg 1.30\n",
            "16 models [1] recycles 1 hard 0 soft 0.29 temp 1 loss 5.77 helix 0.98 pae 0.29 i_pae 0.31 con 2.60 i_con 2.78 plddt 0.73 ptm 0.88 i_ptm 0.70 rg 1.65\n",
            "17 models [3] recycles 1 hard 0 soft 0.31 temp 1 loss 5.54 helix 1.07 pae 0.28 i_pae 0.28 con 2.56 i_con 2.53 plddt 0.74 ptm 0.89 i_ptm 0.79 rg 1.97\n",
            "18 models [4] recycles 1 hard 0 soft 0.32 temp 1 loss 5.56 helix 1.03 pae 0.27 i_pae 0.28 con 2.57 i_con 2.55 plddt 0.76 ptm 0.89 i_ptm 0.76 rg 1.95\n",
            "19 models [0] recycles 1 hard 0 soft 0.34 temp 1 loss 6.99 helix 1.01 pae 0.42 i_pae 0.45 con 3.35 i_con 3.30 plddt 0.59 ptm 0.83 i_ptm 0.48 rg 1.21\n",
            "20 models [0] recycles 1 hard 0 soft 0.36 temp 1 loss 5.67 helix 1.00 pae 0.26 i_pae 0.28 con 2.55 i_con 2.71 plddt 0.76 ptm 0.88 i_ptm 0.71 rg 1.83\n",
            "21 models [0] recycles 1 hard 0 soft 0.38 temp 1 loss 6.52 helix 0.99 pae 0.32 i_pae 0.35 con 3.03 i_con 3.02 plddt 0.69 ptm 0.86 i_ptm 0.61 rg 1.84\n",
            "22 models [1] recycles 1 hard 0 soft 0.40 temp 1 loss 5.77 helix 1.02 pae 0.26 i_pae 0.28 con 2.63 i_con 2.69 plddt 0.77 ptm 0.88 i_ptm 0.72 rg 1.95\n",
            "23 models [4] recycles 1 hard 0 soft 0.41 temp 1 loss 6.33 helix 0.90 pae 0.32 i_pae 0.36 con 2.84 i_con 2.97 plddt 0.72 ptm 0.85 i_ptm 0.60 rg 1.91\n",
            "24 models [1] recycles 1 hard 0 soft 0.43 temp 1 loss 5.64 helix 1.01 pae 0.23 i_pae 0.24 con 2.68 i_con 2.49 plddt 0.79 ptm 0.90 i_ptm 0.77 rg 2.06\n",
            "25 models [1] recycles 1 hard 0 soft 0.45 temp 1 loss 4.53 helix 1.15 pae 0.17 i_pae 0.18 con 2.12 i_con 2.06 plddt 0.87 ptm 0.91 i_ptm 0.86 rg 1.97\n",
            "26 models [2] recycles 1 hard 0 soft 0.47 temp 1 loss 5.47 helix 1.00 pae 0.23 i_pae 0.25 con 2.60 i_con 2.43 plddt 0.81 ptm 0.89 i_ptm 0.79 rg 1.98\n",
            "27 models [2] recycles 1 hard 0 soft 0.49 temp 1 loss 4.79 helix 1.07 pae 0.20 i_pae 0.21 con 2.21 i_con 2.16 plddt 0.84 ptm 0.90 i_ptm 0.83 rg 2.07\n",
            "28 models [2] recycles 1 hard 0 soft 0.50 temp 1 loss 5.19 helix 1.08 pae 0.22 i_pae 0.24 con 2.35 i_con 2.40 plddt 0.82 ptm 0.90 i_ptm 0.78 rg 2.08\n",
            "29 models [2] recycles 1 hard 0 soft 0.52 temp 1 loss 4.96 helix 1.06 pae 0.20 i_pae 0.21 con 2.26 i_con 2.23 plddt 0.84 ptm 0.90 i_ptm 0.82 rg 2.19\n",
            "30 models [3] recycles 1 hard 0 soft 0.54 temp 1 loss 4.31 helix 1.19 pae 0.16 i_pae 0.17 con 1.92 i_con 1.99 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 2.16\n",
            "31 models [2] recycles 1 hard 0 soft 0.56 temp 1 loss 4.82 helix 0.97 pae 0.20 i_pae 0.21 con 2.18 i_con 2.17 plddt 0.85 ptm 0.90 i_ptm 0.83 rg 2.13\n",
            "32 models [2] recycles 1 hard 0 soft 0.58 temp 1 loss 6.16 helix 1.19 pae 0.31 i_pae 0.32 con 2.97 i_con 2.76 plddt 0.71 ptm 0.87 i_ptm 0.68 rg 1.95\n",
            "33 models [3] recycles 1 hard 0 soft 0.59 temp 1 loss 5.33 helix 0.95 pae 0.23 i_pae 0.24 con 2.46 i_con 2.40 plddt 0.79 ptm 0.90 i_ptm 0.80 rg 2.03\n",
            "34 models [3] recycles 1 hard 0 soft 0.61 temp 1 loss 4.94 helix 0.92 pae 0.20 i_pae 0.21 con 2.26 i_con 2.16 plddt 0.84 ptm 0.91 i_ptm 0.84 rg 2.19\n",
            "35 models [4] recycles 1 hard 0 soft 0.63 temp 1 loss 4.48 helix 0.99 pae 0.17 i_pae 0.19 con 1.96 i_con 2.09 plddt 0.87 ptm 0.91 i_ptm 0.85 rg 2.05\n",
            "36 models [1] recycles 1 hard 0 soft 0.65 temp 1 loss 5.72 helix 0.90 pae 0.26 i_pae 0.28 con 2.58 i_con 2.69 plddt 0.76 ptm 0.88 i_ptm 0.72 rg 1.86\n",
            "37 models [1] recycles 1 hard 0 soft 0.67 temp 1 loss 4.64 helix 1.08 pae 0.18 i_pae 0.19 con 2.01 i_con 2.23 plddt 0.87 ptm 0.91 i_ptm 0.84 rg 2.04\n",
            "38 models [2] recycles 1 hard 0 soft 0.68 temp 1 loss 4.58 helix 1.02 pae 0.18 i_pae 0.20 con 2.02 i_con 2.16 plddt 0.87 ptm 0.90 i_ptm 0.84 rg 1.97\n",
            "39 models [4] recycles 1 hard 0 soft 0.70 temp 1 loss 5.33 helix 1.01 pae 0.22 i_pae 0.24 con 2.40 i_con 2.49 plddt 0.81 ptm 0.90 i_ptm 0.78 rg 2.03\n",
            "40 models [3] recycles 1 hard 0 soft 0.72 temp 1 loss 4.57 helix 1.03 pae 0.18 i_pae 0.19 con 2.09 i_con 2.10 plddt 0.87 ptm 0.91 i_ptm 0.85 rg 1.94\n",
            "41 models [2] recycles 1 hard 0 soft 0.74 temp 1 loss 4.57 helix 1.11 pae 0.18 i_pae 0.20 con 2.05 i_con 2.13 plddt 0.87 ptm 0.90 i_ptm 0.84 rg 2.05\n",
            "42 models [3] recycles 1 hard 0 soft 0.76 temp 1 loss 4.70 helix 1.04 pae 0.19 i_pae 0.20 con 2.14 i_con 2.11 plddt 0.86 ptm 0.91 i_ptm 0.84 rg 2.15\n",
            "43 models [4] recycles 1 hard 0 soft 0.77 temp 1 loss 4.42 helix 1.11 pae 0.18 i_pae 0.19 con 1.97 i_con 2.06 plddt 0.88 ptm 0.90 i_ptm 0.85 rg 2.05\n",
            "44 models [4] recycles 1 hard 0 soft 0.79 temp 1 loss 4.44 helix 1.15 pae 0.18 i_pae 0.19 con 1.91 i_con 2.16 plddt 0.87 ptm 0.90 i_ptm 0.84 rg 2.00\n",
            "45 models [2] recycles 1 hard 0 soft 0.81 temp 1 loss 5.09 helix 1.04 pae 0.21 i_pae 0.22 con 2.35 i_con 2.28 plddt 0.84 ptm 0.90 i_ptm 0.82 rg 2.13\n",
            "46 models [0] recycles 1 hard 0 soft 0.83 temp 1 loss 4.49 helix 1.17 pae 0.17 i_pae 0.18 con 2.03 i_con 2.08 plddt 0.87 ptm 0.91 i_ptm 0.86 rg 2.09\n",
            "47 models [2] recycles 1 hard 0 soft 0.85 temp 1 loss 7.47 helix 1.07 pae 0.52 i_pae 0.55 con 3.60 i_con 3.62 plddt 0.50 ptm 0.81 i_ptm 0.37 rg 0.76\n",
            "48 models [2] recycles 1 hard 0 soft 0.86 temp 1 loss 5.11 helix 1.01 pae 0.21 i_pae 0.22 con 2.31 i_con 2.36 plddt 0.83 ptm 0.90 i_ptm 0.81 rg 2.05\n",
            "49 models [1] recycles 1 hard 0 soft 0.88 temp 1 loss 7.36 helix 0.96 pae 0.46 i_pae 0.49 con 3.47 i_con 3.47 plddt 0.56 ptm 0.83 i_ptm 0.44 rg 1.34\n",
            "50 models [4] recycles 1 hard 0 soft 0.90 temp 1 loss 4.70 helix 0.98 pae 0.19 i_pae 0.20 con 2.09 i_con 2.22 plddt 0.86 ptm 0.90 i_ptm 0.83 rg 1.87\n",
            "Initial trajectory pLDDT good, continuing: 0.89\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [0] recycles 1 hard 0 soft 0.04 temp 1 loss 5.02 helix 0.93 pae 0.21 i_pae 0.22 con 2.28 i_con 2.34 plddt 0.82 ptm 0.90 i_ptm 0.81 rg 1.80\n",
            "52 models [2] recycles 1 hard 0 soft 0.08 temp 1 loss 4.29 helix 1.11 pae 0.17 i_pae 0.18 con 1.94 i_con 1.97 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 2.03\n",
            "53 models [4] recycles 1 hard 0 soft 0.12 temp 1 loss 4.25 helix 1.07 pae 0.17 i_pae 0.18 con 1.78 i_con 2.11 plddt 0.89 ptm 0.91 i_ptm 0.85 rg 1.92\n",
            "54 models [1] recycles 1 hard 0 soft 0.16 temp 1 loss 3.72 helix 1.40 pae 0.14 i_pae 0.15 con 1.67 i_con 1.82 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 1.89\n",
            "55 models [0] recycles 1 hard 0 soft 0.20 temp 1 loss 3.89 helix 1.30 pae 0.15 i_pae 0.16 con 1.73 i_con 1.88 plddt 0.90 ptm 0.91 i_ptm 0.88 rg 1.90\n",
            "56 models [1] recycles 1 hard 0 soft 0.24 temp 1 loss 3.85 helix 1.38 pae 0.15 i_pae 0.16 con 1.73 i_con 1.87 plddt 0.90 ptm 0.91 i_ptm 0.88 rg 1.90\n",
            "57 models [4] recycles 1 hard 0 soft 0.28 temp 1 loss 3.66 helix 1.38 pae 0.14 i_pae 0.15 con 1.62 i_con 1.80 plddt 0.92 ptm 0.92 i_ptm 0.89 rg 1.89\n",
            "58 models [2] recycles 1 hard 0 soft 0.32 temp 1 loss 3.79 helix 1.37 pae 0.15 i_pae 0.17 con 1.66 i_con 1.91 plddt 0.91 ptm 0.91 i_ptm 0.87 rg 1.80\n",
            "59 models [4] recycles 1 hard 0 soft 0.36 temp 1 loss 3.69 helix 1.46 pae 0.14 i_pae 0.15 con 1.61 i_con 1.87 plddt 0.93 ptm 0.91 i_ptm 0.88 rg 1.87\n",
            "60 models [0] recycles 1 hard 0 soft 0.40 temp 1 loss 3.67 helix 1.46 pae 0.14 i_pae 0.16 con 1.64 i_con 1.82 plddt 0.92 ptm 0.91 i_ptm 0.88 rg 1.90\n",
            "61 models [4] recycles 1 hard 0 soft 0.44 temp 1 loss 3.63 helix 1.46 pae 0.15 i_pae 0.16 con 1.56 i_con 1.88 plddt 0.92 ptm 0.91 i_ptm 0.88 rg 1.81\n",
            "62 models [4] recycles 1 hard 0 soft 0.48 temp 1 loss 3.60 helix 1.47 pae 0.14 i_pae 0.15 con 1.56 i_con 1.85 plddt 0.92 ptm 0.91 i_ptm 0.88 rg 1.83\n",
            "63 models [1] recycles 1 hard 0 soft 0.52 temp 1 loss 3.62 helix 1.47 pae 0.14 i_pae 0.15 con 1.62 i_con 1.83 plddt 0.92 ptm 0.92 i_ptm 0.89 rg 1.77\n",
            "64 models [4] recycles 1 hard 0 soft 0.56 temp 1 loss 3.44 helix 1.53 pae 0.13 i_pae 0.14 con 1.51 i_con 1.76 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 1.80\n",
            "65 models [0] recycles 1 hard 0 soft 0.60 temp 1 loss 3.86 helix 1.35 pae 0.15 i_pae 0.16 con 1.69 i_con 1.94 plddt 0.90 ptm 0.91 i_ptm 0.87 rg 1.78\n",
            "66 models [0] recycles 1 hard 0 soft 0.64 temp 1 loss 3.73 helix 1.53 pae 0.15 i_pae 0.16 con 1.67 i_con 1.90 plddt 0.91 ptm 0.91 i_ptm 0.88 rg 1.74\n",
            "67 models [0] recycles 1 hard 0 soft 0.68 temp 1 loss 3.94 helix 1.58 pae 0.15 i_pae 0.16 con 1.83 i_con 1.96 plddt 0.90 ptm 0.91 i_ptm 0.87 rg 1.77\n",
            "68 models [0] recycles 1 hard 0 soft 0.72 temp 1 loss 3.90 helix 1.42 pae 0.15 i_pae 0.16 con 1.72 i_con 1.94 plddt 0.91 ptm 0.91 i_ptm 0.87 rg 1.93\n",
            "69 models [4] recycles 1 hard 0 soft 0.76 temp 1 loss 3.67 helix 1.47 pae 0.14 i_pae 0.15 con 1.64 i_con 1.82 plddt 0.92 ptm 0.92 i_ptm 0.88 rg 1.89\n",
            "70 models [0] recycles 1 hard 0 soft 0.80 temp 1 loss 3.94 helix 1.44 pae 0.15 i_pae 0.16 con 1.83 i_con 1.87 plddt 0.91 ptm 0.91 i_ptm 0.88 rg 1.94\n",
            "71 models [4] recycles 1 hard 0 soft 0.84 temp 1 loss 3.66 helix 1.42 pae 0.14 i_pae 0.15 con 1.64 i_con 1.79 plddt 0.92 ptm 0.92 i_ptm 0.89 rg 1.93\n",
            "72 models [3] recycles 1 hard 0 soft 0.88 temp 1 loss 4.07 helix 1.33 pae 0.15 i_pae 0.16 con 1.85 i_con 1.96 plddt 0.90 ptm 0.91 i_ptm 0.87 rg 1.88\n",
            "73 models [3] recycles 1 hard 0 soft 0.92 temp 1 loss 4.44 helix 1.40 pae 0.17 i_pae 0.18 con 2.03 i_con 2.15 plddt 0.88 ptm 0.91 i_ptm 0.85 rg 1.92\n",
            "74 models [1] recycles 1 hard 0 soft 0.96 temp 1 loss 5.43 helix 1.13 pae 0.23 i_pae 0.25 con 2.48 i_con 2.61 plddt 0.78 ptm 0.89 i_ptm 0.77 rg 1.79\n",
            "75 models [3] recycles 1 hard 0 soft 1 temp 1 loss 5.15 helix 1.09 pae 0.22 i_pae 0.23 con 2.40 i_con 2.40 plddt 0.81 ptm 0.90 i_ptm 0.80 rg 1.79\n",
            "Optimised logit trajectory pLDDT: 0.93\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [2] recycles 1 hard 0 soft 1 temp 0.96 loss 5.19 helix 1.00 pae 0.22 i_pae 0.23 con 2.26 i_con 2.44 plddt 0.83 ptm 0.89 i_ptm 0.79 rg 2.17\n",
            "77 models [2] recycles 1 hard 0 soft 1 temp 0.91 loss 5.13 helix 1.01 pae 0.22 i_pae 0.23 con 2.20 i_con 2.46 plddt 0.83 ptm 0.89 i_ptm 0.79 rg 2.15\n",
            "78 models [2] recycles 1 hard 0 soft 1 temp 0.87 loss 4.31 helix 1.17 pae 0.17 i_pae 0.18 con 1.94 i_con 2.00 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 2.07\n",
            "79 models [2] recycles 1 hard 0 soft 1 temp 0.83 loss 4.35 helix 1.15 pae 0.17 i_pae 0.18 con 1.87 i_con 2.08 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 2.11\n",
            "80 models [0] recycles 1 hard 0 soft 1 temp 0.79 loss 4.00 helix 1.27 pae 0.14 i_pae 0.15 con 1.79 i_con 1.90 plddt 0.91 ptm 0.92 i_ptm 0.88 rg 2.01\n",
            "81 models [4] recycles 1 hard 0 soft 1 temp 0.75 loss 4.23 helix 1.12 pae 0.16 i_pae 0.17 con 1.80 i_con 2.06 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 2.02\n",
            "82 models [3] recycles 1 hard 0 soft 1 temp 0.72 loss 4.60 helix 1.23 pae 0.17 i_pae 0.19 con 2.07 i_con 2.17 plddt 0.87 ptm 0.91 i_ptm 0.84 rg 2.03\n",
            "83 models [2] recycles 1 hard 0 soft 1 temp 0.68 loss 4.60 helix 1.03 pae 0.18 i_pae 0.19 con 2.02 i_con 2.16 plddt 0.87 ptm 0.90 i_ptm 0.84 rg 2.05\n",
            "84 models [2] recycles 1 hard 0 soft 1 temp 0.64 loss 4.20 helix 1.21 pae 0.16 i_pae 0.17 con 1.83 i_con 2.04 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 2.00\n",
            "85 models [3] recycles 1 hard 0 soft 1 temp 0.61 loss 3.99 helix 1.29 pae 0.15 i_pae 0.16 con 1.75 i_con 1.92 plddt 0.91 ptm 0.91 i_ptm 0.87 rg 2.06\n",
            "86 models [3] recycles 1 hard 0 soft 1 temp 0.58 loss 4.85 helix 1.14 pae 0.19 i_pae 0.21 con 2.13 i_con 2.33 plddt 0.84 ptm 0.90 i_ptm 0.82 rg 2.04\n",
            "87 models [3] recycles 1 hard 0 soft 1 temp 0.54 loss 4.10 helix 1.22 pae 0.16 i_pae 0.17 con 1.77 i_con 1.99 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 1.98\n",
            "88 models [4] recycles 1 hard 0 soft 1 temp 0.51 loss 3.99 helix 1.29 pae 0.15 i_pae 0.16 con 1.71 i_con 1.95 plddt 0.91 ptm 0.91 i_ptm 0.87 rg 2.11\n",
            "89 models [2] recycles 1 hard 0 soft 1 temp 0.48 loss 4.46 helix 1.21 pae 0.17 i_pae 0.18 con 2.00 i_con 2.14 plddt 0.88 ptm 0.90 i_ptm 0.84 rg 1.96\n",
            "90 models [0] recycles 1 hard 0 soft 1 temp 0.45 loss 4.20 helix 1.35 pae 0.15 i_pae 0.16 con 1.93 i_con 1.96 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 2.06\n",
            "91 models [1] recycles 1 hard 0 soft 1 temp 0.42 loss 4.28 helix 1.32 pae 0.15 i_pae 0.16 con 1.97 i_con 1.99 plddt 0.89 ptm 0.92 i_ptm 0.87 rg 2.08\n",
            "92 models [0] recycles 1 hard 0 soft 1 temp 0.39 loss 4.19 helix 1.37 pae 0.15 i_pae 0.17 con 1.92 i_con 2.00 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 1.95\n",
            "93 models [1] recycles 1 hard 0 soft 1 temp 0.37 loss 4.26 helix 1.28 pae 0.15 i_pae 0.16 con 1.97 i_con 2.00 plddt 0.89 ptm 0.92 i_ptm 0.87 rg 1.93\n",
            "94 models [0] recycles 1 hard 0 soft 1 temp 0.34 loss 5.83 helix 1.18 pae 0.30 i_pae 0.31 con 2.83 i_con 2.76 plddt 0.70 ptm 0.88 i_ptm 0.73 rg 1.35\n",
            "95 models [4] recycles 1 hard 0 soft 1 temp 0.32 loss 5.31 helix 1.10 pae 0.22 i_pae 0.23 con 2.36 i_con 2.56 plddt 0.82 ptm 0.89 i_ptm 0.77 rg 1.95\n",
            "96 models [4] recycles 1 hard 0 soft 1 temp 0.29 loss 4.74 helix 1.13 pae 0.18 i_pae 0.19 con 2.11 i_con 2.26 plddt 0.87 ptm 0.90 i_ptm 0.83 rg 2.00\n",
            "97 models [4] recycles 1 hard 0 soft 1 temp 0.27 loss 4.23 helix 1.28 pae 0.16 i_pae 0.17 con 1.88 i_con 2.02 plddt 0.90 ptm 0.91 i_ptm 0.87 rg 2.05\n",
            "98 models [0] recycles 1 hard 0 soft 1 temp 0.25 loss 4.29 helix 1.27 pae 0.16 i_pae 0.17 con 1.96 i_con 2.02 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 1.98\n",
            "99 models [3] recycles 1 hard 0 soft 1 temp 0.23 loss 4.89 helix 1.17 pae 0.19 i_pae 0.20 con 2.20 i_con 2.32 plddt 0.85 ptm 0.90 i_ptm 0.82 rg 1.98\n",
            "100 models [1] recycles 1 hard 0 soft 1 temp 0.21 loss 4.18 helix 1.33 pae 0.15 i_pae 0.16 con 1.85 i_con 2.02 plddt 0.89 ptm 0.92 i_ptm 0.87 rg 2.05\n",
            "101 models [4] recycles 1 hard 0 soft 1 temp 0.19 loss 7.19 helix 0.99 pae 0.58 i_pae 0.67 con 2.93 i_con 3.95 plddt 0.53 ptm 0.78 i_ptm 0.22 rg 0.74\n",
            "102 models [0] recycles 1 hard 0 soft 1 temp 0.17 loss 4.12 helix 1.38 pae 0.15 i_pae 0.16 con 1.90 i_con 1.95 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 1.97\n",
            "103 models [1] recycles 1 hard 0 soft 1 temp 0.15 loss 4.24 helix 1.31 pae 0.15 i_pae 0.16 con 1.92 i_con 2.03 plddt 0.89 ptm 0.92 i_ptm 0.87 rg 2.00\n",
            "104 models [0] recycles 1 hard 0 soft 1 temp 0.14 loss 5.45 helix 1.10 pae 0.24 i_pae 0.24 con 2.60 i_con 2.42 plddt 0.78 ptm 0.90 i_ptm 0.81 rg 2.02\n",
            "105 models [3] recycles 1 hard 0 soft 1 temp 0.12 loss 4.36 helix 1.26 pae 0.16 i_pae 0.17 con 1.93 i_con 2.10 plddt 0.89 ptm 0.91 i_ptm 0.85 rg 1.98\n",
            "106 models [1] recycles 1 hard 0 soft 1 temp 0.11 loss 5.65 helix 1.12 pae 0.25 i_pae 0.26 con 2.69 i_con 2.57 plddt 0.76 ptm 0.89 i_ptm 0.76 rg 1.88\n",
            "107 models [1] recycles 1 hard 0 soft 1 temp 0.09 loss 8.44 helix 1.08 pae 0.60 i_pae 0.63 con 4.04 i_con 3.84 plddt 0.44 ptm 0.79 i_ptm 0.28 rg 1.62\n",
            "108 models [3] recycles 1 hard 0 soft 1 temp 0.08 loss 8.24 helix 1.13 pae 0.63 i_pae 0.67 con 3.89 i_con 3.99 plddt 0.38 ptm 0.79 i_ptm 0.23 rg 0.93\n",
            "109 models [3] recycles 1 hard 0 soft 1 temp 0.07 loss 8.18 helix 1.13 pae 0.64 i_pae 0.68 con 3.94 i_con 3.99 plddt 0.38 ptm 0.79 i_ptm 0.23 rg 0.58\n",
            "110 models [1] recycles 1 hard 0 soft 1 temp 0.06 loss 6.75 helix 1.04 pae 0.39 i_pae 0.42 con 3.07 i_con 3.27 plddt 0.62 ptm 0.84 i_ptm 0.51 rg 1.55\n",
            "111 models [1] recycles 1 hard 0 soft 1 temp 0.05 loss 4.14 helix 1.34 pae 0.15 i_pae 0.16 con 1.89 i_con 1.96 plddt 0.90 ptm 0.92 i_ptm 0.87 rg 2.01\n",
            "112 models [4] recycles 1 hard 0 soft 1 temp 0.04 loss 4.38 helix 1.25 pae 0.17 i_pae 0.18 con 1.92 i_con 2.14 plddt 0.89 ptm 0.90 i_ptm 0.84 rg 1.96\n",
            "113 models [4] recycles 1 hard 0 soft 1 temp 0.03 loss 4.16 helix 1.31 pae 0.15 i_pae 0.16 con 1.89 i_con 1.96 plddt 0.90 ptm 0.91 i_ptm 0.87 rg 2.04\n",
            "114 models [1] recycles 1 hard 0 soft 1 temp 0.03 loss 4.07 helix 1.37 pae 0.14 i_pae 0.15 con 1.87 i_con 1.91 plddt 0.91 ptm 0.92 i_ptm 0.88 rg 2.03\n",
            "115 models [1] recycles 1 hard 0 soft 1 temp 0.02 loss 4.56 helix 1.24 pae 0.17 i_pae 0.18 con 2.03 i_con 2.21 plddt 0.87 ptm 0.91 i_ptm 0.85 rg 1.93\n",
            "116 models [1] recycles 1 hard 0 soft 1 temp 0.02 loss 4.12 helix 1.39 pae 0.15 i_pae 0.16 con 1.88 i_con 1.97 plddt 0.90 ptm 0.92 i_ptm 0.88 rg 2.02\n",
            "117 models [2] recycles 1 hard 0 soft 1 temp 0.01 loss 4.35 helix 1.18 pae 0.17 i_pae 0.18 con 1.92 i_con 2.09 plddt 0.89 ptm 0.91 i_ptm 0.85 rg 1.99\n",
            "118 models [0] recycles 1 hard 0 soft 1 temp 0.01 loss 4.19 helix 1.38 pae 0.15 i_pae 0.16 con 1.90 i_con 2.00 plddt 0.89 ptm 0.91 i_ptm 0.87 rg 2.03\n",
            "119 models [4] recycles 1 hard 0 soft 1 temp 0.01 loss 4.70 helix 1.20 pae 0.19 i_pae 0.20 con 2.03 i_con 2.31 plddt 0.86 ptm 0.90 i_ptm 0.81 rg 1.97\n",
            "120 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 4.29 helix 1.26 pae 0.16 i_pae 0.17 con 1.94 i_con 2.04 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 1.97\n",
            "Softmax trajectory pLDDT good, continuing: 0.91\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 3.83 helix 1.36 pae 0.14 i_pae 0.15 con 1.71 i_con 1.83 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 2.03\n",
            "122 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 3.83 helix 1.36 pae 0.14 i_pae 0.15 con 1.71 i_con 1.83 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 2.03\n",
            "123 models [2] recycles 1 hard 1 soft 1 temp 0.01 loss 3.91 helix 1.34 pae 0.14 i_pae 0.15 con 1.76 i_con 1.86 plddt 0.91 ptm 0.92 i_ptm 0.88 rg 2.02\n",
            "124 models [4] recycles 1 hard 1 soft 1 temp 0.01 loss 3.91 helix 1.38 pae 0.14 i_pae 0.15 con 1.74 i_con 1.88 plddt 0.90 ptm 0.92 i_ptm 0.88 rg 2.05\n",
            "125 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 3.83 helix 1.36 pae 0.14 i_pae 0.15 con 1.71 i_con 1.83 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 2.03\n",
            "One-hot trajectory pLDDT good, continuing: 0.91\n",
            "Stage 4: PSSM Semigreedy Optimisation\n",
            "Running semigreedy optimization...\n",
            "126 models [4] recycles 1 hard 1 soft 0 temp 1 loss 3.96 helix 1.30 pae 0.15 i_pae 0.15 con 1.73 i_con 1.92 plddt 0.89 ptm 0.92 i_ptm 0.88 rg 2.04\n",
            "127 models [3] recycles 1 hard 1 soft 0 temp 1 loss 5.19 helix 1.02 pae 0.22 i_pae 0.24 con 2.22 i_con 2.61 plddt 0.79 ptm 0.89 i_ptm 0.76 rg 1.74\n",
            "128 models [3] recycles 1 hard 1 soft 0 temp 1 loss 6.47 helix 0.93 pae 0.37 i_pae 0.41 con 2.78 i_con 3.30 plddt 0.61 ptm 0.84 i_ptm 0.51 rg 1.39\n",
            "129 models [2] recycles 1 hard 1 soft 0 temp 1 loss 4.84 helix 1.06 pae 0.19 i_pae 0.20 con 2.15 i_con 2.29 plddt 0.83 ptm 0.90 i_ptm 0.83 rg 2.00\n",
            "130 models [0] recycles 1 hard 1 soft 0 temp 1 loss 4.36 helix 1.30 pae 0.17 i_pae 0.18 con 1.91 i_con 2.14 plddt 0.85 ptm 0.91 i_ptm 0.85 rg 1.94\n",
            "131 models [4] recycles 1 hard 1 soft 0 temp 1 loss 4.34 helix 1.20 pae 0.16 i_pae 0.17 con 1.88 i_con 2.08 plddt 0.87 ptm 0.91 i_ptm 0.85 rg 2.10\n",
            "132 models [4] recycles 1 hard 1 soft 0 temp 1 loss 4.74 helix 1.08 pae 0.18 i_pae 0.20 con 2.08 i_con 2.24 plddt 0.84 ptm 0.91 i_ptm 0.83 rg 2.06\n",
            "133 models [1] recycles 1 hard 1 soft 0 temp 1 loss 4.58 helix 1.13 pae 0.18 i_pae 0.19 con 2.06 i_con 2.16 plddt 0.85 ptm 0.91 i_ptm 0.84 rg 1.99\n",
            "134 models [4] recycles 1 hard 1 soft 0 temp 1 loss 4.35 helix 1.20 pae 0.16 i_pae 0.17 con 1.91 i_con 2.08 plddt 0.87 ptm 0.91 i_ptm 0.86 rg 2.06\n",
            "135 models [2] recycles 1 hard 1 soft 0 temp 1 loss 4.90 helix 1.13 pae 0.20 i_pae 0.21 con 2.15 i_con 2.38 plddt 0.83 ptm 0.90 i_ptm 0.81 rg 1.95\n",
            "136 models [2] recycles 1 hard 1 soft 0 temp 1 loss 5.61 helix 0.99 pae 0.28 i_pae 0.32 con 2.27 i_con 2.95 plddt 0.74 ptm 0.86 i_ptm 0.63 rg 1.65\n",
            "137 models [3] recycles 1 hard 1 soft 0 temp 1 loss 7.30 helix 0.92 pae 0.57 i_pae 0.65 con 2.91 i_con 4.07 plddt 0.48 ptm 0.79 i_ptm 0.24 rg 0.70\n",
            "138 models [4] recycles 1 hard 1 soft 0 temp 1 loss 6.83 helix 0.91 pae 0.39 i_pae 0.43 con 3.06 i_con 3.29 plddt 0.59 ptm 0.84 i_ptm 0.50 rg 1.62\n",
            "139 models [2] recycles 1 hard 1 soft 0 temp 1 loss 6.97 helix 0.91 pae 0.39 i_pae 0.42 con 3.22 i_con 3.31 plddt 0.60 ptm 0.84 i_ptm 0.51 rg 1.53\n",
            "140 models [4] recycles 1 hard 1 soft 0 temp 1 loss 7.07 helix 0.90 pae 0.44 i_pae 0.48 con 3.21 i_con 3.41 plddt 0.55 ptm 0.82 i_ptm 0.45 rg 1.41\n",
            "Trajectory successful, final pLDDT: 0.89\n",
            "Starting trajectory took: 0 hours, 5 minutes, 37 seconds\n",
            "\n",
            "Fixing interface residues: B5,B6,B9,B13,B16,B17,B20,B21,B23,B24,B25,B26,B29,B33,B36,B37,B40,B43,B44,B46,B48\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn1, skipping interface scoring\n",
            "Unmet filter conditions for 6ARU_l48_s699876_mpnn1\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn2, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn2, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn2, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn2, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn2, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn2, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn2, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn2, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn2, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn2, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn2, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s699876_mpnn2, skipping interface scoring\n",
            "No accepted MPNN designs found for this trajectory.\n",
            "Design and validation of trajectory 6ARU_l48_s699876 took: 0 hours, 4 minutes, 11 seconds\n",
            "Starting trajectory: 6ARU_l48_s491321\n",
            "Stage 1: Test Logits\n",
            "1 models [1] recycles 1 hard 0 soft 0.02 temp 1 loss 8.64 helix 1.52 pae 0.72 i_pae 0.74 con 4.46 i_con 4.24 plddt 0.28 ptm 0.78 i_ptm 0.18 rg -0.25\n",
            "2 models [4] recycles 1 hard 0 soft 0.04 temp 1 loss 8.89 helix 0.95 pae 0.69 i_pae 0.72 con 4.54 i_con 4.02 plddt 0.33 ptm 0.78 i_ptm 0.21 rg 0.53\n",
            "3 models [2] recycles 1 hard 0 soft 0.05 temp 1 loss 10.71 helix 1.14 pae 0.70 i_pae 0.73 con 4.54 i_con 4.22 plddt 0.40 ptm 0.78 i_ptm 0.22 rg 6.12\n",
            "4 models [0] recycles 1 hard 0 soft 0.07 temp 1 loss 8.83 helix 0.96 pae 0.63 i_pae 0.66 con 4.15 i_con 3.96 plddt 0.37 ptm 0.78 i_ptm 0.25 rg 2.00\n",
            "5 models [3] recycles 1 hard 0 soft 0.09 temp 1 loss 8.53 helix 1.12 pae 0.62 i_pae 0.65 con 4.19 i_con 3.92 plddt 0.36 ptm 0.79 i_ptm 0.26 rg 1.12\n",
            "6 models [0] recycles 1 hard 0 soft 0.11 temp 1 loss 8.30 helix 1.00 pae 0.62 i_pae 0.66 con 3.88 i_con 4.00 plddt 0.39 ptm 0.78 i_ptm 0.25 rg 1.05\n",
            "7 models [3] recycles 1 hard 0 soft 0.13 temp 1 loss 7.76 helix 1.21 pae 0.56 i_pae 0.59 con 3.68 i_con 3.77 plddt 0.46 ptm 0.80 i_ptm 0.32 rg 1.02\n",
            "8 models [3] recycles 1 hard 0 soft 0.14 temp 1 loss 7.01 helix 1.26 pae 0.47 i_pae 0.51 con 3.21 i_con 3.58 plddt 0.54 ptm 0.82 i_ptm 0.41 rg 0.93\n",
            "9 models [3] recycles 1 hard 0 soft 0.16 temp 1 loss 6.41 helix 1.37 pae 0.38 i_pae 0.40 con 3.01 i_con 3.26 plddt 0.61 ptm 0.84 i_ptm 0.55 rg 0.98\n",
            "10 models [2] recycles 1 hard 0 soft 0.18 temp 1 loss 5.61 helix 1.66 pae 0.31 i_pae 0.32 con 2.77 i_con 2.85 plddt 0.69 ptm 0.86 i_ptm 0.67 rg 0.92\n",
            "11 models [1] recycles 1 hard 0 soft 0.20 temp 1 loss 7.77 helix 0.89 pae 0.59 i_pae 0.64 con 3.79 i_con 3.96 plddt 0.41 ptm 0.79 i_ptm 0.26 rg -0.37\n",
            "12 models [4] recycles 1 hard 0 soft 0.22 temp 1 loss 7.69 helix 0.85 pae 0.62 i_pae 0.67 con 3.64 i_con 4.00 plddt 0.43 ptm 0.78 i_ptm 0.23 rg -0.34\n",
            "13 models [2] recycles 1 hard 0 soft 0.23 temp 1 loss 7.44 helix 0.83 pae 0.57 i_pae 0.62 con 3.58 i_con 3.90 plddt 0.46 ptm 0.79 i_ptm 0.28 rg -0.56\n",
            "14 models [4] recycles 1 hard 0 soft 0.25 temp 1 loss 7.64 helix 0.75 pae 0.60 i_pae 0.66 con 3.67 i_con 3.96 plddt 0.41 ptm 0.78 i_ptm 0.23 rg -0.55\n",
            "15 models [1] recycles 1 hard 0 soft 0.27 temp 1 loss 7.38 helix 0.77 pae 0.57 i_pae 0.62 con 3.47 i_con 3.96 plddt 0.47 ptm 0.79 i_ptm 0.27 rg -0.66\n",
            "16 models [1] recycles 1 hard 0 soft 0.29 temp 1 loss 7.71 helix 0.80 pae 0.59 i_pae 0.64 con 3.65 i_con 4.01 plddt 0.42 ptm 0.79 i_ptm 0.24 rg -0.36\n",
            "17 models [2] recycles 1 hard 0 soft 0.31 temp 1 loss 7.15 helix 0.94 pae 0.55 i_pae 0.60 con 3.39 i_con 3.83 plddt 0.48 ptm 0.79 i_ptm 0.30 rg -0.51\n",
            "18 models [1] recycles 1 hard 0 soft 0.32 temp 1 loss 7.09 helix 0.86 pae 0.55 i_pae 0.62 con 3.11 i_con 3.98 plddt 0.53 ptm 0.79 i_ptm 0.28 rg -0.35\n",
            "19 models [1] recycles 1 hard 0 soft 0.34 temp 1 loss 6.49 helix 0.95 pae 0.54 i_pae 0.64 con 2.34 i_con 4.09 plddt 0.65 ptm 0.78 i_ptm 0.24 rg -0.02\n",
            "20 models [4] recycles 1 hard 0 soft 0.36 temp 1 loss 6.73 helix 0.86 pae 0.48 i_pae 0.53 con 3.17 i_con 3.59 plddt 0.55 ptm 0.81 i_ptm 0.38 rg -0.32\n",
            "21 models [2] recycles 1 hard 0 soft 0.38 temp 1 loss 7.09 helix 0.89 pae 0.55 i_pae 0.60 con 3.32 i_con 3.84 plddt 0.49 ptm 0.79 i_ptm 0.30 rg -0.56\n",
            "22 models [4] recycles 1 hard 0 soft 0.40 temp 1 loss 6.52 helix 0.91 pae 0.43 i_pae 0.47 con 3.07 i_con 3.49 plddt 0.60 ptm 0.83 i_ptm 0.44 rg -0.18\n",
            "23 models [4] recycles 1 hard 0 soft 0.41 temp 1 loss 6.46 helix 0.95 pae 0.47 i_pae 0.54 con 2.83 i_con 3.64 plddt 0.62 ptm 0.80 i_ptm 0.37 rg -0.11\n",
            "24 models [1] recycles 1 hard 0 soft 0.43 temp 1 loss 5.66 helix 1.02 pae 0.39 i_pae 0.45 con 2.16 i_con 3.50 plddt 0.75 ptm 0.82 i_ptm 0.43 rg 0.21\n",
            "25 models [2] recycles 1 hard 0 soft 0.45 temp 1 loss 7.60 helix 0.87 pae 0.56 i_pae 0.59 con 3.78 i_con 3.80 plddt 0.46 ptm 0.79 i_ptm 0.31 rg -0.28\n",
            "26 models [1] recycles 1 hard 0 soft 0.47 temp 1 loss 5.40 helix 0.94 pae 0.28 i_pae 0.31 con 2.42 i_con 3.03 plddt 0.76 ptm 0.86 i_ptm 0.62 rg 0.17\n",
            "27 models [0] recycles 1 hard 0 soft 0.49 temp 1 loss 5.63 helix 0.98 pae 0.35 i_pae 0.41 con 2.29 i_con 3.39 plddt 0.73 ptm 0.83 i_ptm 0.46 rg 0.05\n",
            "28 models [3] recycles 1 hard 0 soft 0.50 temp 1 loss 5.18 helix 1.04 pae 0.29 i_pae 0.33 con 2.25 i_con 3.00 plddt 0.78 ptm 0.85 i_ptm 0.62 rg 0.16\n",
            "29 models [0] recycles 1 hard 0 soft 0.52 temp 1 loss 4.93 helix 1.01 pae 0.26 i_pae 0.30 con 2.08 i_con 2.94 plddt 0.80 ptm 0.86 i_ptm 0.63 rg 0.13\n",
            "30 models [2] recycles 1 hard 0 soft 0.54 temp 1 loss 6.45 helix 0.83 pae 0.41 i_pae 0.45 con 3.07 i_con 3.40 plddt 0.62 ptm 0.83 i_ptm 0.48 rg -0.12\n",
            "31 models [3] recycles 1 hard 0 soft 0.56 temp 1 loss 4.36 helix 1.06 pae 0.19 i_pae 0.21 con 2.07 i_con 2.42 plddt 0.86 ptm 0.90 i_ptm 0.80 rg 0.25\n",
            "32 models [2] recycles 1 hard 0 soft 0.58 temp 1 loss 4.81 helix 1.07 pae 0.27 i_pae 0.30 con 2.07 i_con 2.85 plddt 0.82 ptm 0.86 i_ptm 0.66 rg 0.14\n",
            "33 models [2] recycles 1 hard 0 soft 0.59 temp 1 loss 5.02 helix 1.00 pae 0.25 i_pae 0.28 con 2.36 i_con 2.73 plddt 0.80 ptm 0.87 i_ptm 0.70 rg 0.22\n",
            "34 models [1] recycles 1 hard 0 soft 0.61 temp 1 loss 5.13 helix 0.92 pae 0.26 i_pae 0.29 con 2.33 i_con 2.88 plddt 0.78 ptm 0.87 i_ptm 0.67 rg 0.12\n",
            "35 models [3] recycles 1 hard 0 soft 0.63 temp 1 loss 4.03 helix 1.13 pae 0.17 i_pae 0.19 con 1.92 i_con 2.29 plddt 0.88 ptm 0.90 i_ptm 0.81 rg 0.17\n",
            "36 models [3] recycles 1 hard 0 soft 0.65 temp 1 loss 4.67 helix 0.99 pae 0.21 i_pae 0.23 con 2.17 i_con 2.60 plddt 0.83 ptm 0.89 i_ptm 0.75 rg 0.20\n",
            "37 models [1] recycles 1 hard 0 soft 0.67 temp 1 loss 7.91 helix 0.82 pae 0.58 i_pae 0.62 con 3.83 i_con 3.93 plddt 0.47 ptm 0.80 i_ptm 0.29 rg 0.06\n",
            "38 models [1] recycles 1 hard 0 soft 0.68 temp 1 loss 4.76 helix 1.03 pae 0.27 i_pae 0.31 con 1.92 i_con 2.93 plddt 0.81 ptm 0.86 i_ptm 0.61 rg 0.14\n",
            "39 models [3] recycles 1 hard 0 soft 0.70 temp 1 loss 4.38 helix 1.06 pae 0.20 i_pae 0.23 con 1.99 i_con 2.53 plddt 0.85 ptm 0.88 i_ptm 0.76 rg 0.18\n",
            "40 models [3] recycles 1 hard 0 soft 0.72 temp 1 loss 4.51 helix 1.01 pae 0.21 i_pae 0.24 con 2.02 i_con 2.62 plddt 0.84 ptm 0.89 i_ptm 0.74 rg 0.13\n",
            "41 models [0] recycles 1 hard 0 soft 0.74 temp 1 loss 4.34 helix 1.04 pae 0.19 i_pae 0.21 con 2.01 i_con 2.45 plddt 0.85 ptm 0.89 i_ptm 0.79 rg 0.23\n",
            "42 models [0] recycles 1 hard 0 soft 0.76 temp 1 loss 4.60 helix 1.02 pae 0.22 i_pae 0.25 con 2.02 i_con 2.67 plddt 0.81 ptm 0.87 i_ptm 0.70 rg 0.23\n",
            "43 models [3] recycles 1 hard 0 soft 0.77 temp 1 loss 4.02 helix 1.08 pae 0.18 i_pae 0.19 con 1.93 i_con 2.26 plddt 0.88 ptm 0.90 i_ptm 0.83 rg 0.16\n",
            "44 models [4] recycles 1 hard 0 soft 0.79 temp 1 loss 3.97 helix 1.03 pae 0.17 i_pae 0.19 con 1.90 i_con 2.24 plddt 0.89 ptm 0.90 i_ptm 0.83 rg 0.12\n",
            "45 models [2] recycles 1 hard 0 soft 0.81 temp 1 loss 4.07 helix 0.97 pae 0.18 i_pae 0.20 con 1.87 i_con 2.32 plddt 0.88 ptm 0.90 i_ptm 0.81 rg 0.20\n",
            "46 models [0] recycles 1 hard 0 soft 0.83 temp 1 loss 7.20 helix 0.84 pae 0.47 i_pae 0.51 con 3.51 i_con 3.68 plddt 0.53 ptm 0.81 i_ptm 0.40 rg -0.18\n",
            "47 models [4] recycles 1 hard 0 soft 0.85 temp 1 loss 6.51 helix 0.94 pae 0.40 i_pae 0.42 con 3.28 i_con 3.25 plddt 0.60 ptm 0.85 i_ptm 0.57 rg -0.01\n",
            "48 models [3] recycles 1 hard 0 soft 0.86 temp 1 loss 3.81 helix 1.12 pae 0.17 i_pae 0.19 con 1.86 i_con 2.14 plddt 0.89 ptm 0.91 i_ptm 0.84 rg 0.13\n",
            "49 models [2] recycles 1 hard 0 soft 0.88 temp 1 loss 6.01 helix 0.85 pae 0.37 i_pae 0.40 con 2.84 i_con 3.20 plddt 0.67 ptm 0.84 i_ptm 0.55 rg -0.07\n",
            "50 models [2] recycles 1 hard 0 soft 0.90 temp 1 loss 3.88 helix 1.12 pae 0.16 i_pae 0.18 con 1.90 i_con 2.16 plddt 0.89 ptm 0.91 i_ptm 0.85 rg 0.20\n",
            "Initial trajectory pLDDT good, continuing: 0.89\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [1] recycles 1 hard 0 soft 0.04 temp 1 loss 4.42 helix 1.10 pae 0.21 i_pae 0.23 con 1.91 i_con 2.65 plddt 0.85 ptm 0.88 i_ptm 0.74 rg 0.18\n",
            "52 models [0] recycles 1 hard 0 soft 0.08 temp 1 loss 4.15 helix 1.09 pae 0.19 i_pae 0.22 con 1.88 i_con 2.44 plddt 0.86 ptm 0.89 i_ptm 0.78 rg 0.13\n",
            "53 models [4] recycles 1 hard 0 soft 0.12 temp 1 loss 3.71 helix 1.12 pae 0.15 i_pae 0.17 con 1.79 i_con 2.12 plddt 0.91 ptm 0.91 i_ptm 0.85 rg 0.16\n",
            "54 models [2] recycles 1 hard 0 soft 0.16 temp 1 loss 3.87 helix 1.14 pae 0.17 i_pae 0.19 con 1.80 i_con 2.24 plddt 0.90 ptm 0.89 i_ptm 0.82 rg 0.23\n",
            "55 models [0] recycles 1 hard 0 soft 0.20 temp 1 loss 4.04 helix 1.15 pae 0.19 i_pae 0.22 con 1.80 i_con 2.41 plddt 0.87 ptm 0.89 i_ptm 0.77 rg 0.19\n",
            "56 models [3] recycles 1 hard 0 soft 0.24 temp 1 loss 3.72 helix 1.17 pae 0.16 i_pae 0.18 con 1.73 i_con 2.18 plddt 0.91 ptm 0.90 i_ptm 0.83 rg 0.22\n",
            "57 models [1] recycles 1 hard 0 soft 0.28 temp 1 loss 4.00 helix 1.18 pae 0.17 i_pae 0.19 con 1.89 i_con 2.28 plddt 0.88 ptm 0.90 i_ptm 0.81 rg 0.22\n",
            "58 models [4] recycles 1 hard 0 soft 0.32 temp 1 loss 3.51 helix 1.23 pae 0.15 i_pae 0.17 con 1.63 i_con 2.09 plddt 0.92 ptm 0.91 i_ptm 0.84 rg 0.23\n",
            "59 models [1] recycles 1 hard 0 soft 0.36 temp 1 loss 3.85 helix 1.16 pae 0.17 i_pae 0.19 con 1.73 i_con 2.29 plddt 0.89 ptm 0.89 i_ptm 0.80 rg 0.22\n",
            "60 models [4] recycles 1 hard 0 soft 0.40 temp 1 loss 3.87 helix 1.13 pae 0.17 i_pae 0.19 con 1.73 i_con 2.31 plddt 0.89 ptm 0.90 i_ptm 0.80 rg 0.20\n",
            "61 models [4] recycles 1 hard 0 soft 0.44 temp 1 loss 3.25 helix 1.21 pae 0.13 i_pae 0.15 con 1.61 i_con 1.86 plddt 0.93 ptm 0.92 i_ptm 0.88 rg 0.20\n",
            "62 models [3] recycles 1 hard 0 soft 0.48 temp 1 loss 3.63 helix 1.20 pae 0.16 i_pae 0.18 con 1.70 i_con 2.13 plddt 0.91 ptm 0.90 i_ptm 0.84 rg 0.20\n",
            "63 models [4] recycles 1 hard 0 soft 0.52 temp 1 loss 3.71 helix 1.13 pae 0.15 i_pae 0.17 con 1.78 i_con 2.12 plddt 0.91 ptm 0.91 i_ptm 0.84 rg 0.15\n",
            "64 models [2] recycles 1 hard 0 soft 0.56 temp 1 loss 3.58 helix 1.12 pae 0.15 i_pae 0.16 con 1.71 i_con 2.05 plddt 0.92 ptm 0.91 i_ptm 0.86 rg 0.22\n",
            "65 models [0] recycles 1 hard 0 soft 0.60 temp 1 loss 3.66 helix 1.15 pae 0.16 i_pae 0.18 con 1.67 i_con 2.18 plddt 0.90 ptm 0.90 i_ptm 0.83 rg 0.17\n",
            "66 models [3] recycles 1 hard 0 soft 0.64 temp 1 loss 3.31 helix 1.18 pae 0.14 i_pae 0.15 con 1.60 i_con 1.92 plddt 0.93 ptm 0.91 i_ptm 0.87 rg 0.20\n",
            "67 models [1] recycles 1 hard 0 soft 0.68 temp 1 loss 5.68 helix 0.99 pae 0.30 i_pae 0.33 con 2.69 i_con 3.04 plddt 0.71 ptm 0.87 i_ptm 0.63 rg 0.15\n",
            "68 models [2] recycles 1 hard 0 soft 0.72 temp 1 loss 5.88 helix 0.99 pae 0.31 i_pae 0.33 con 2.93 i_con 2.92 plddt 0.69 ptm 0.87 i_ptm 0.66 rg 0.41\n",
            "69 models [4] recycles 1 hard 0 soft 0.76 temp 1 loss 3.76 helix 1.16 pae 0.17 i_pae 0.19 con 1.71 i_con 2.25 plddt 0.91 ptm 0.90 i_ptm 0.82 rg 0.13\n",
            "70 models [3] recycles 1 hard 0 soft 0.80 temp 1 loss 4.15 helix 1.11 pae 0.20 i_pae 0.22 con 1.81 i_con 2.49 plddt 0.87 ptm 0.89 i_ptm 0.76 rg 0.18\n",
            "71 models [3] recycles 1 hard 0 soft 0.84 temp 1 loss 3.79 helix 1.14 pae 0.16 i_pae 0.18 con 1.73 i_con 2.23 plddt 0.90 ptm 0.91 i_ptm 0.83 rg 0.20\n",
            "72 models [4] recycles 1 hard 0 soft 0.88 temp 1 loss 5.35 helix 0.97 pae 0.35 i_pae 0.40 con 2.15 i_con 3.26 plddt 0.74 ptm 0.84 i_ptm 0.49 rg 0.02\n",
            "73 models [1] recycles 1 hard 0 soft 0.92 temp 1 loss 6.07 helix 0.96 pae 0.52 i_pae 0.61 con 2.22 i_con 3.89 plddt 0.65 ptm 0.79 i_ptm 0.28 rg -0.28\n",
            "74 models [1] recycles 1 hard 0 soft 0.96 temp 1 loss 6.82 helix 0.82 pae 0.54 i_pae 0.61 con 2.87 i_con 3.93 plddt 0.55 ptm 0.79 i_ptm 0.28 rg -0.32\n",
            "75 models [1] recycles 1 hard 0 soft 1 temp 1 loss 7.31 helix 0.80 pae 0.56 i_pae 0.62 con 3.32 i_con 4.00 plddt 0.49 ptm 0.79 i_ptm 0.28 rg -0.48\n",
            "Optimised logit trajectory pLDDT: 0.93\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [0] recycles 1 hard 0 soft 1 temp 0.96 loss 4.98 helix 0.92 pae 0.26 i_pae 0.29 con 2.14 i_con 2.92 plddt 0.79 ptm 0.86 i_ptm 0.65 rg 0.13\n",
            "77 models [2] recycles 1 hard 0 soft 1 temp 0.91 loss 3.90 helix 1.09 pae 0.17 i_pae 0.19 con 1.75 i_con 2.30 plddt 0.90 ptm 0.90 i_ptm 0.81 rg 0.20\n",
            "78 models [3] recycles 1 hard 0 soft 1 temp 0.87 loss 7.97 helix 0.92 pae 0.59 i_pae 0.62 con 3.98 i_con 3.95 plddt 0.40 ptm 0.80 i_ptm 0.31 rg -0.23\n",
            "79 models [2] recycles 1 hard 0 soft 1 temp 0.83 loss 6.24 helix 0.73 pae 0.43 i_pae 0.49 con 2.67 i_con 3.59 plddt 0.65 ptm 0.82 i_ptm 0.41 rg -0.27\n",
            "80 models [1] recycles 1 hard 0 soft 1 temp 0.79 loss 8.73 helix 0.91 pae 0.57 i_pae 0.60 con 4.14 i_con 3.86 plddt 0.43 ptm 0.80 i_ptm 0.30 rg 2.09\n",
            "81 models [2] recycles 1 hard 0 soft 1 temp 0.75 loss 6.39 helix 0.82 pae 0.41 i_pae 0.46 con 2.95 i_con 3.44 plddt 0.63 ptm 0.83 i_ptm 0.46 rg -0.11\n",
            "82 models [3] recycles 1 hard 0 soft 1 temp 0.72 loss 3.86 helix 1.16 pae 0.17 i_pae 0.19 con 1.75 i_con 2.28 plddt 0.90 ptm 0.90 i_ptm 0.81 rg 0.24\n",
            "83 models [1] recycles 1 hard 0 soft 1 temp 0.68 loss 4.64 helix 1.10 pae 0.26 i_pae 0.29 con 1.87 i_con 2.90 plddt 0.84 ptm 0.87 i_ptm 0.65 rg 0.14\n",
            "84 models [4] recycles 1 hard 0 soft 1 temp 0.64 loss 3.86 helix 1.19 pae 0.17 i_pae 0.19 con 1.73 i_con 2.31 plddt 0.90 ptm 0.90 i_ptm 0.81 rg 0.23\n",
            "85 models [1] recycles 1 hard 0 soft 1 temp 0.61 loss 3.79 helix 1.16 pae 0.16 i_pae 0.18 con 1.68 i_con 2.31 plddt 0.90 ptm 0.90 i_ptm 0.82 rg 0.16\n",
            "86 models [3] recycles 1 hard 0 soft 1 temp 0.58 loss 4.25 helix 1.19 pae 0.20 i_pae 0.23 con 1.81 i_con 2.59 plddt 0.87 ptm 0.88 i_ptm 0.75 rg 0.23\n",
            "87 models [2] recycles 1 hard 0 soft 1 temp 0.54 loss 3.85 helix 1.11 pae 0.17 i_pae 0.19 con 1.76 i_con 2.28 plddt 0.90 ptm 0.90 i_ptm 0.82 rg 0.13\n",
            "88 models [4] recycles 1 hard 0 soft 1 temp 0.51 loss 3.73 helix 1.20 pae 0.16 i_pae 0.18 con 1.71 i_con 2.20 plddt 0.91 ptm 0.91 i_ptm 0.84 rg 0.27\n",
            "89 models [3] recycles 1 hard 0 soft 1 temp 0.48 loss 4.31 helix 1.21 pae 0.20 i_pae 0.23 con 1.87 i_con 2.60 plddt 0.87 ptm 0.88 i_ptm 0.75 rg 0.22\n",
            "90 models [1] recycles 1 hard 0 soft 1 temp 0.45 loss 4.21 helix 1.21 pae 0.19 i_pae 0.22 con 1.80 i_con 2.57 plddt 0.87 ptm 0.89 i_ptm 0.76 rg 0.25\n",
            "91 models [4] recycles 1 hard 0 soft 1 temp 0.42 loss 4.39 helix 1.15 pae 0.23 i_pae 0.26 con 1.81 i_con 2.71 plddt 0.86 ptm 0.87 i_ptm 0.69 rg 0.24\n",
            "92 models [2] recycles 1 hard 0 soft 1 temp 0.39 loss 4.50 helix 1.11 pae 0.24 i_pae 0.27 con 1.88 i_con 2.74 plddt 0.86 ptm 0.87 i_ptm 0.70 rg 0.21\n",
            "93 models [0] recycles 1 hard 0 soft 1 temp 0.37 loss 4.01 helix 1.15 pae 0.18 i_pae 0.20 con 1.74 i_con 2.44 plddt 0.86 ptm 0.89 i_ptm 0.78 rg 0.19\n",
            "94 models [3] recycles 1 hard 0 soft 1 temp 0.34 loss 4.10 helix 1.22 pae 0.19 i_pae 0.21 con 1.78 i_con 2.49 plddt 0.88 ptm 0.89 i_ptm 0.77 rg 0.25\n",
            "95 models [3] recycles 1 hard 0 soft 1 temp 0.32 loss 3.87 helix 1.15 pae 0.17 i_pae 0.19 con 1.71 i_con 2.31 plddt 0.90 ptm 0.90 i_ptm 0.81 rg 0.30\n",
            "96 models [4] recycles 1 hard 0 soft 1 temp 0.29 loss 5.45 helix 1.01 pae 0.30 i_pae 0.34 con 2.37 i_con 3.16 plddt 0.76 ptm 0.85 i_ptm 0.57 rg 0.09\n",
            "97 models [1] recycles 1 hard 0 soft 1 temp 0.27 loss 3.72 helix 1.22 pae 0.16 i_pae 0.17 con 1.71 i_con 2.21 plddt 0.90 ptm 0.91 i_ptm 0.84 rg 0.21\n",
            "98 models [1] recycles 1 hard 0 soft 1 temp 0.25 loss 3.94 helix 1.15 pae 0.17 i_pae 0.19 con 1.77 i_con 2.33 plddt 0.89 ptm 0.90 i_ptm 0.82 rg 0.25\n",
            "99 models [0] recycles 1 hard 0 soft 1 temp 0.23 loss 4.07 helix 1.14 pae 0.18 i_pae 0.20 con 1.78 i_con 2.43 plddt 0.87 ptm 0.89 i_ptm 0.78 rg 0.26\n",
            "100 models [4] recycles 1 hard 0 soft 1 temp 0.21 loss 3.67 helix 1.06 pae 0.15 i_pae 0.17 con 1.69 i_con 2.14 plddt 0.92 ptm 0.91 i_ptm 0.84 rg 0.20\n",
            "101 models [1] recycles 1 hard 0 soft 1 temp 0.19 loss 3.79 helix 1.08 pae 0.17 i_pae 0.19 con 1.67 i_con 2.29 plddt 0.90 ptm 0.90 i_ptm 0.82 rg 0.19\n",
            "102 models [3] recycles 1 hard 0 soft 1 temp 0.17 loss 3.96 helix 1.14 pae 0.18 i_pae 0.20 con 1.74 i_con 2.39 plddt 0.89 ptm 0.89 i_ptm 0.78 rg 0.21\n",
            "103 models [1] recycles 1 hard 0 soft 1 temp 0.15 loss 3.88 helix 1.12 pae 0.17 i_pae 0.19 con 1.70 i_con 2.36 plddt 0.90 ptm 0.90 i_ptm 0.79 rg 0.20\n",
            "104 models [2] recycles 1 hard 0 soft 1 temp 0.14 loss 4.03 helix 1.02 pae 0.19 i_pae 0.21 con 1.74 i_con 2.41 plddt 0.89 ptm 0.89 i_ptm 0.77 rg 0.23\n",
            "105 models [4] recycles 1 hard 0 soft 1 temp 0.12 loss 4.59 helix 1.02 pae 0.24 i_pae 0.28 con 1.85 i_con 2.83 plddt 0.85 ptm 0.87 i_ptm 0.66 rg 0.18\n",
            "106 models [4] recycles 1 hard 0 soft 1 temp 0.11 loss 4.93 helix 1.01 pae 0.29 i_pae 0.33 con 1.93 i_con 3.08 plddt 0.82 ptm 0.85 i_ptm 0.56 rg 0.11\n",
            "107 models [1] recycles 1 hard 0 soft 1 temp 0.09 loss 3.88 helix 1.13 pae 0.17 i_pae 0.19 con 1.70 i_con 2.36 plddt 0.90 ptm 0.90 i_ptm 0.80 rg 0.19\n",
            "108 models [0] recycles 1 hard 0 soft 1 temp 0.08 loss 4.35 helix 1.04 pae 0.21 i_pae 0.24 con 1.82 i_con 2.65 plddt 0.85 ptm 0.87 i_ptm 0.70 rg 0.18\n",
            "109 models [4] recycles 1 hard 0 soft 1 temp 0.07 loss 5.29 helix 0.96 pae 0.35 i_pae 0.41 con 1.99 i_con 3.34 plddt 0.77 ptm 0.83 i_ptm 0.46 rg 0.06\n",
            "110 models [2] recycles 1 hard 0 soft 1 temp 0.06 loss 3.99 helix 1.10 pae 0.18 i_pae 0.20 con 1.75 i_con 2.40 plddt 0.90 ptm 0.89 i_ptm 0.79 rg 0.18\n",
            "111 models [2] recycles 1 hard 0 soft 1 temp 0.05 loss 3.69 helix 1.12 pae 0.15 i_pae 0.17 con 1.70 i_con 2.16 plddt 0.92 ptm 0.91 i_ptm 0.85 rg 0.22\n",
            "112 models [3] recycles 1 hard 0 soft 1 temp 0.04 loss 3.99 helix 1.14 pae 0.18 i_pae 0.21 con 1.69 i_con 2.47 plddt 0.89 ptm 0.89 i_ptm 0.77 rg 0.19\n",
            "113 models [0] recycles 1 hard 0 soft 1 temp 0.03 loss 3.79 helix 1.14 pae 0.17 i_pae 0.19 con 1.66 i_con 2.29 plddt 0.90 ptm 0.89 i_ptm 0.80 rg 0.21\n",
            "114 models [1] recycles 1 hard 0 soft 1 temp 0.03 loss 3.60 helix 1.25 pae 0.15 i_pae 0.17 con 1.62 i_con 2.20 plddt 0.91 ptm 0.91 i_ptm 0.84 rg 0.21\n",
            "115 models [4] recycles 1 hard 0 soft 1 temp 0.02 loss 4.02 helix 1.15 pae 0.17 i_pae 0.19 con 1.79 i_con 2.40 plddt 0.89 ptm 0.90 i_ptm 0.80 rg 0.21\n",
            "116 models [4] recycles 1 hard 0 soft 1 temp 0.02 loss 7.36 helix 1.00 pae 0.53 i_pae 0.56 con 3.67 i_con 3.70 plddt 0.45 ptm 0.81 i_ptm 0.35 rg -0.25\n",
            "117 models [4] recycles 1 hard 0 soft 1 temp 0.01 loss 7.44 helix 0.95 pae 0.56 i_pae 0.60 con 3.65 i_con 3.81 plddt 0.44 ptm 0.80 i_ptm 0.31 rg -0.35\n",
            "118 models [1] recycles 1 hard 0 soft 1 temp 0.01 loss 3.89 helix 1.08 pae 0.16 i_pae 0.18 con 1.76 i_con 2.29 plddt 0.90 ptm 0.90 i_ptm 0.82 rg 0.21\n",
            "119 models [1] recycles 1 hard 0 soft 1 temp 0.01 loss 6.54 helix 0.94 pae 0.37 i_pae 0.40 con 3.17 i_con 3.32 plddt 0.61 ptm 0.85 i_ptm 0.53 rg 0.24\n",
            "120 models [1] recycles 1 hard 0 soft 1 temp 0.01 loss 4.45 helix 1.09 pae 0.22 i_pae 0.26 con 1.80 i_con 2.79 plddt 0.85 ptm 0.87 i_ptm 0.68 rg 0.17\n",
            "Softmax trajectory pLDDT good, continuing: 0.91\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 7.88 helix 0.93 pae 0.57 i_pae 0.61 con 3.81 i_con 3.89 plddt 0.39 ptm 0.80 i_ptm 0.29 rg 0.26\n",
            "122 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 3.97 helix 1.14 pae 0.18 i_pae 0.20 con 1.73 i_con 2.39 plddt 0.88 ptm 0.89 i_ptm 0.77 rg 0.23\n",
            "123 models [2] recycles 1 hard 1 soft 1 temp 0.01 loss 3.99 helix 1.06 pae 0.17 i_pae 0.19 con 1.77 i_con 2.36 plddt 0.89 ptm 0.90 i_ptm 0.81 rg 0.22\n",
            "124 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 3.90 helix 1.13 pae 0.17 i_pae 0.19 con 1.65 i_con 2.40 plddt 0.88 ptm 0.90 i_ptm 0.78 rg 0.25\n",
            "125 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 3.97 helix 1.14 pae 0.18 i_pae 0.20 con 1.73 i_con 2.39 plddt 0.88 ptm 0.89 i_ptm 0.77 rg 0.23\n",
            "One-hot trajectory pLDDT good, continuing: 0.88\n",
            "Stage 4: PSSM Semigreedy Optimisation\n",
            "Running semigreedy optimization...\n",
            "126 models [0] recycles 1 hard 1 soft 0 temp 1 loss 3.88 helix 1.10 pae 0.17 i_pae 0.19 con 1.67 i_con 2.37 plddt 0.88 ptm 0.90 i_ptm 0.78 rg 0.20\n",
            "127 models [3] recycles 1 hard 1 soft 0 temp 1 loss 4.20 helix 1.07 pae 0.19 i_pae 0.21 con 1.79 i_con 2.55 plddt 0.87 ptm 0.89 i_ptm 0.76 rg 0.20\n",
            "128 models [4] recycles 1 hard 1 soft 0 temp 1 loss 4.43 helix 0.97 pae 0.19 i_pae 0.22 con 1.96 i_con 2.57 plddt 0.82 ptm 0.89 i_ptm 0.76 rg 0.22\n",
            "129 models [3] recycles 1 hard 1 soft 0 temp 1 loss 5.90 helix 0.79 pae 0.39 i_pae 0.45 con 2.34 i_con 3.54 plddt 0.65 ptm 0.83 i_ptm 0.44 rg -0.01\n",
            "130 models [3] recycles 1 hard 1 soft 0 temp 1 loss 8.78 helix 0.90 pae 0.61 i_pae 0.65 con 3.83 i_con 4.03 plddt 0.34 ptm 0.80 i_ptm 0.27 rg 2.60\n",
            "131 models [3] recycles 1 hard 1 soft 0 temp 1 loss 8.55 helix 0.96 pae 0.61 i_pae 0.65 con 3.83 i_con 4.03 plddt 0.34 ptm 0.80 i_ptm 0.27 rg 1.90\n",
            "132 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.17 helix 0.87 pae 0.49 i_pae 0.58 con 2.26 i_con 3.89 plddt 0.59 ptm 0.79 i_ptm 0.30 rg -0.17\n",
            "133 models [2] recycles 1 hard 1 soft 0 temp 1 loss 7.95 helix 0.97 pae 0.60 i_pae 0.64 con 3.76 i_con 3.97 plddt 0.36 ptm 0.79 i_ptm 0.28 rg 0.34\n",
            "134 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.27 helix 0.87 pae 0.50 i_pae 0.59 con 2.33 i_con 3.91 plddt 0.59 ptm 0.79 i_ptm 0.29 rg -0.16\n",
            "135 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.43 helix 0.85 pae 0.50 i_pae 0.58 con 2.53 i_con 3.89 plddt 0.56 ptm 0.80 i_ptm 0.30 rg -0.23\n",
            "136 models [3] recycles 1 hard 1 soft 0 temp 1 loss 7.59 helix 0.88 pae 0.57 i_pae 0.62 con 3.55 i_con 4.00 plddt 0.43 ptm 0.80 i_ptm 0.29 rg -0.25\n",
            "137 models [3] recycles 1 hard 1 soft 0 temp 1 loss 5.14 helix 0.98 pae 0.28 i_pae 0.32 con 2.06 i_con 3.11 plddt 0.78 ptm 0.86 i_ptm 0.61 rg 0.25\n",
            "138 models [2] recycles 1 hard 1 soft 0 temp 1 loss 6.79 helix 0.84 pae 0.48 i_pae 0.53 con 3.14 i_con 3.69 plddt 0.51 ptm 0.81 i_ptm 0.38 rg -0.35\n",
            "139 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.94 helix 0.89 pae 0.53 i_pae 0.59 con 3.04 i_con 3.91 plddt 0.47 ptm 0.80 i_ptm 0.30 rg -0.33\n",
            "140 models [2] recycles 1 hard 1 soft 0 temp 1 loss 7.14 helix 0.90 pae 0.53 i_pae 0.59 con 3.30 i_con 3.89 plddt 0.47 ptm 0.80 i_ptm 0.32 rg -0.44\n",
            "Trajectory successful, final pLDDT: 0.88\n",
            "Starting trajectory took: 0 hours, 5 minutes, 37 seconds\n",
            "\n",
            "Fixing interface residues: B2,B3,B5,B6,B10,B18,B22,B24,B25,B26,B28,B29,B30,B33\n",
            "Base AF2 filters not passed for 6ARU_l48_s491321_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s491321_mpnn1, skipping interface scoring\n",
            "Unmet filter conditions for 6ARU_l48_s491321_mpnn1\n",
            "Unmet filter conditions for 6ARU_l48_s491321_mpnn2\n",
            "Base AF2 filters not passed for 6ARU_l48_s491321_mpnn3, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s491321_mpnn3, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s491321_mpnn3, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s491321_mpnn3, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s491321_mpnn3, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s491321_mpnn3, skipping interface scoring\n",
            "Unmet filter conditions for 6ARU_l48_s491321_mpnn3\n",
            "Unmet filter conditions for 6ARU_l48_s491321_mpnn4\n",
            "Unmet filter conditions for 6ARU_l48_s491321_mpnn5\n",
            "Base AF2 filters not passed for 6ARU_l48_s491321_mpnn6, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s491321_mpnn6, skipping interface scoring\n",
            "Unmet filter conditions for 6ARU_l48_s491321_mpnn6\n",
            "Base AF2 filters not passed for 6ARU_l48_s491321_mpnn7, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s491321_mpnn7, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s491321_mpnn7, skipping interface scoring\n",
            "Unmet filter conditions for 6ARU_l48_s491321_mpnn7\n",
            "No accepted MPNN designs found for this trajectory.\n",
            "Design and validation of trajectory 6ARU_l48_s491321 took: 0 hours, 17 minutes, 53 seconds\n",
            "Starting trajectory: 6ARU_l48_s332112\n",
            "Stage 1: Test Logits\n",
            "1 models [1] recycles 1 hard 0 soft 0.02 temp 1 loss 9.92 helix 1.67 pae 0.71 i_pae 0.73 con 4.53 i_con 4.29 plddt 0.32 ptm 0.79 i_ptm 0.21 rg 3.82\n",
            "2 models [0] recycles 1 hard 0 soft 0.04 temp 1 loss 9.21 helix 0.98 pae 0.67 i_pae 0.71 con 4.42 i_con 4.21 plddt 0.39 ptm 0.78 i_ptm 0.21 rg 1.46\n",
            "3 models [3] recycles 1 hard 0 soft 0.05 temp 1 loss 8.46 helix 0.83 pae 0.60 i_pae 0.64 con 4.02 i_con 4.01 plddt 0.43 ptm 0.79 i_ptm 0.28 rg 0.95\n",
            "4 models [0] recycles 1 hard 0 soft 0.07 temp 1 loss 8.60 helix 0.66 pae 0.64 i_pae 0.70 con 3.90 i_con 4.19 plddt 0.44 ptm 0.78 i_ptm 0.22 rg 0.97\n",
            "5 models [4] recycles 1 hard 0 soft 0.09 temp 1 loss 8.48 helix 1.25 pae 0.66 i_pae 0.68 con 4.34 i_con 3.99 plddt 0.34 ptm 0.79 i_ptm 0.25 rg 0.29\n",
            "6 models [1] recycles 1 hard 0 soft 0.11 temp 1 loss 7.84 helix 0.97 pae 0.58 i_pae 0.62 con 3.81 i_con 3.89 plddt 0.43 ptm 0.80 i_ptm 0.29 rg 0.17\n",
            "7 models [2] recycles 1 hard 0 soft 0.13 temp 1 loss 8.12 helix 0.79 pae 0.58 i_pae 0.62 con 3.81 i_con 3.94 plddt 0.47 ptm 0.79 i_ptm 0.30 rg 0.76\n",
            "8 models [2] recycles 1 hard 0 soft 0.14 temp 1 loss 7.98 helix 0.78 pae 0.55 i_pae 0.59 con 3.74 i_con 3.84 plddt 0.48 ptm 0.80 i_ptm 0.31 rg 0.91\n",
            "9 models [3] recycles 1 hard 0 soft 0.16 temp 1 loss 7.21 helix 0.81 pae 0.49 i_pae 0.55 con 3.04 i_con 3.77 plddt 0.58 ptm 0.80 i_ptm 0.33 rg 1.04\n",
            "10 models [4] recycles 1 hard 0 soft 0.18 temp 1 loss 7.29 helix 0.89 pae 0.52 i_pae 0.58 con 3.12 i_con 3.78 plddt 0.57 ptm 0.80 i_ptm 0.31 rg 1.05\n",
            "11 models [2] recycles 1 hard 0 soft 0.20 temp 1 loss 6.48 helix 0.78 pae 0.35 i_pae 0.39 con 2.80 i_con 3.25 plddt 0.70 ptm 0.84 i_ptm 0.52 rg 1.47\n",
            "12 models [0] recycles 1 hard 0 soft 0.22 temp 1 loss 6.76 helix 0.72 pae 0.36 i_pae 0.40 con 2.99 i_con 3.29 plddt 0.65 ptm 0.83 i_ptm 0.51 rg 1.51\n",
            "13 models [4] recycles 1 hard 0 soft 0.23 temp 1 loss 6.36 helix 0.76 pae 0.35 i_pae 0.39 con 2.67 i_con 3.21 plddt 0.72 ptm 0.84 i_ptm 0.52 rg 1.59\n",
            "14 models [1] recycles 1 hard 0 soft 0.25 temp 1 loss 5.62 helix 0.85 pae 0.23 i_pae 0.24 con 2.55 i_con 2.60 plddt 0.79 ptm 0.89 i_ptm 0.76 rg 1.87\n",
            "15 models [2] recycles 1 hard 0 soft 0.27 temp 1 loss 5.48 helix 0.86 pae 0.23 i_pae 0.24 con 2.47 i_con 2.56 plddt 0.81 ptm 0.89 i_ptm 0.76 rg 1.89\n",
            "16 models [3] recycles 1 hard 0 soft 0.29 temp 1 loss 5.39 helix 0.97 pae 0.21 i_pae 0.22 con 2.41 i_con 2.53 plddt 0.82 ptm 0.90 i_ptm 0.78 rg 2.01\n",
            "17 models [0] recycles 1 hard 0 soft 0.31 temp 1 loss 5.51 helix 0.91 pae 0.23 i_pae 0.24 con 2.44 i_con 2.59 plddt 0.79 ptm 0.89 i_ptm 0.76 rg 2.03\n",
            "18 models [3] recycles 1 hard 0 soft 0.32 temp 1 loss 5.56 helix 1.03 pae 0.22 i_pae 0.24 con 2.48 i_con 2.61 plddt 0.81 ptm 0.89 i_ptm 0.76 rg 2.11\n",
            "19 models [0] recycles 1 hard 0 soft 0.34 temp 1 loss 5.20 helix 1.35 pae 0.19 i_pae 0.21 con 2.37 i_con 2.47 plddt 0.84 ptm 0.89 i_ptm 0.79 rg 2.12\n",
            "20 models [4] recycles 1 hard 0 soft 0.36 temp 1 loss 4.98 helix 1.43 pae 0.18 i_pae 0.19 con 2.31 i_con 2.31 plddt 0.87 ptm 0.90 i_ptm 0.83 rg 2.27\n",
            "21 models [3] recycles 1 hard 0 soft 0.38 temp 1 loss 5.05 helix 1.36 pae 0.19 i_pae 0.21 con 2.30 i_con 2.38 plddt 0.85 ptm 0.90 i_ptm 0.81 rg 2.20\n",
            "22 models [3] recycles 1 hard 0 soft 0.40 temp 1 loss 4.80 helix 1.55 pae 0.17 i_pae 0.18 con 2.30 i_con 2.22 plddt 0.88 ptm 0.91 i_ptm 0.84 rg 2.14\n",
            "23 models [4] recycles 1 hard 0 soft 0.41 temp 1 loss 4.57 helix 1.83 pae 0.15 i_pae 0.17 con 2.27 i_con 2.09 plddt 0.91 ptm 0.91 i_ptm 0.87 rg 2.25\n",
            "24 models [1] recycles 1 hard 0 soft 0.43 temp 1 loss 4.62 helix 1.64 pae 0.15 i_pae 0.17 con 2.25 i_con 2.09 plddt 0.89 ptm 0.92 i_ptm 0.86 rg 2.26\n",
            "25 models [0] recycles 1 hard 0 soft 0.45 temp 1 loss 4.59 helix 1.75 pae 0.16 i_pae 0.17 con 2.28 i_con 2.11 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 2.08\n",
            "26 models [2] recycles 1 hard 0 soft 0.47 temp 1 loss 4.51 helix 1.71 pae 0.16 i_pae 0.17 con 2.24 i_con 2.05 plddt 0.91 ptm 0.91 i_ptm 0.87 rg 2.12\n",
            "27 models [2] recycles 1 hard 0 soft 0.49 temp 1 loss 4.33 helix 1.87 pae 0.15 i_pae 0.16 con 2.23 i_con 1.90 plddt 0.92 ptm 0.91 i_ptm 0.88 rg 2.25\n",
            "28 models [1] recycles 1 hard 0 soft 0.50 temp 1 loss 4.56 helix 1.65 pae 0.15 i_pae 0.17 con 2.29 i_con 2.05 plddt 0.89 ptm 0.92 i_ptm 0.86 rg 2.09\n",
            "29 models [1] recycles 1 hard 0 soft 0.52 temp 1 loss 4.42 helix 1.69 pae 0.14 i_pae 0.16 con 2.22 i_con 1.97 plddt 0.91 ptm 0.92 i_ptm 0.87 rg 2.16\n",
            "30 models [3] recycles 1 hard 0 soft 0.54 temp 1 loss 4.16 helix 1.92 pae 0.14 i_pae 0.15 con 2.16 i_con 1.84 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 2.16\n",
            "31 models [4] recycles 1 hard 0 soft 0.56 temp 1 loss 4.13 helix 1.91 pae 0.13 i_pae 0.15 con 2.10 i_con 1.86 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 2.19\n",
            "32 models [4] recycles 1 hard 0 soft 0.58 temp 1 loss 4.31 helix 1.93 pae 0.14 i_pae 0.16 con 2.20 i_con 1.94 plddt 0.92 ptm 0.91 i_ptm 0.87 rg 2.17\n",
            "33 models [0] recycles 1 hard 0 soft 0.59 temp 1 loss 4.71 helix 1.68 pae 0.15 i_pae 0.17 con 2.30 i_con 2.19 plddt 0.88 ptm 0.91 i_ptm 0.84 rg 2.07\n",
            "34 models [4] recycles 1 hard 0 soft 0.61 temp 1 loss 4.21 helix 1.83 pae 0.14 i_pae 0.15 con 2.17 i_con 1.85 plddt 0.93 ptm 0.92 i_ptm 0.88 rg 2.18\n",
            "35 models [4] recycles 1 hard 0 soft 0.63 temp 1 loss 4.07 helix 1.93 pae 0.13 i_pae 0.14 con 2.09 i_con 1.82 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 2.15\n",
            "36 models [3] recycles 1 hard 0 soft 0.65 temp 1 loss 4.18 helix 1.84 pae 0.13 i_pae 0.15 con 2.17 i_con 1.84 plddt 0.92 ptm 0.92 i_ptm 0.89 rg 2.13\n",
            "37 models [0] recycles 1 hard 0 soft 0.67 temp 1 loss 4.25 helix 1.75 pae 0.14 i_pae 0.15 con 2.14 i_con 1.92 plddt 0.91 ptm 0.92 i_ptm 0.88 rg 2.11\n",
            "38 models [4] recycles 1 hard 0 soft 0.68 temp 1 loss 4.05 helix 1.86 pae 0.13 i_pae 0.15 con 2.06 i_con 1.84 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 2.08\n",
            "39 models [3] recycles 1 hard 0 soft 0.70 temp 1 loss 4.03 helix 1.85 pae 0.13 i_pae 0.14 con 2.04 i_con 1.84 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 2.08\n",
            "40 models [0] recycles 1 hard 0 soft 0.72 temp 1 loss 4.10 helix 2.01 pae 0.13 i_pae 0.15 con 2.16 i_con 1.83 plddt 0.92 ptm 0.92 i_ptm 0.89 rg 2.12\n",
            "41 models [0] recycles 1 hard 0 soft 0.74 temp 1 loss 4.05 helix 2.03 pae 0.14 i_pae 0.15 con 2.09 i_con 1.86 plddt 0.92 ptm 0.92 i_ptm 0.88 rg 2.07\n",
            "42 models [3] recycles 1 hard 0 soft 0.76 temp 1 loss 4.15 helix 2.03 pae 0.14 i_pae 0.16 con 2.13 i_con 1.94 plddt 0.91 ptm 0.92 i_ptm 0.88 rg 2.02\n",
            "43 models [3] recycles 1 hard 0 soft 0.77 temp 1 loss 3.94 helix 2.09 pae 0.13 i_pae 0.14 con 2.10 i_con 1.77 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 2.08\n",
            "44 models [1] recycles 1 hard 0 soft 0.79 temp 1 loss 4.35 helix 1.62 pae 0.16 i_pae 0.17 con 2.12 i_con 2.01 plddt 0.89 ptm 0.92 i_ptm 0.87 rg 2.06\n",
            "45 models [4] recycles 1 hard 0 soft 0.81 temp 1 loss 4.34 helix 1.63 pae 0.15 i_pae 0.16 con 2.09 i_con 2.02 plddt 0.90 ptm 0.91 i_ptm 0.87 rg 2.08\n",
            "46 models [4] recycles 1 hard 0 soft 0.83 temp 1 loss 7.55 helix 1.27 pae 0.52 i_pae 0.57 con 3.56 i_con 3.74 plddt 0.52 ptm 0.80 i_ptm 0.35 rg 0.93\n",
            "47 models [1] recycles 1 hard 0 soft 0.85 temp 1 loss 4.45 helix 1.67 pae 0.15 i_pae 0.17 con 2.18 i_con 2.07 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 2.03\n",
            "48 models [4] recycles 1 hard 0 soft 0.86 temp 1 loss 4.25 helix 1.71 pae 0.14 i_pae 0.15 con 2.09 i_con 1.96 plddt 0.92 ptm 0.92 i_ptm 0.88 rg 2.10\n",
            "49 models [0] recycles 1 hard 0 soft 0.88 temp 1 loss 4.64 helix 1.58 pae 0.15 i_pae 0.17 con 2.28 i_con 2.12 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 2.08\n",
            "50 models [1] recycles 1 hard 0 soft 0.90 temp 1 loss 4.65 helix 1.52 pae 0.16 i_pae 0.17 con 2.23 i_con 2.14 plddt 0.88 ptm 0.91 i_ptm 0.85 rg 2.12\n",
            "Initial trajectory pLDDT good, continuing: 0.93\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [1] recycles 1 hard 0 soft 0.04 temp 1 loss 8.69 helix 1.08 pae 0.62 i_pae 0.66 con 4.34 i_con 3.94 plddt 0.39 ptm 0.79 i_ptm 0.25 rg 1.08\n",
            "52 models [2] recycles 1 hard 0 soft 0.08 temp 1 loss 6.80 helix 1.04 pae 0.35 i_pae 0.38 con 3.17 i_con 3.15 plddt 0.69 ptm 0.85 i_ptm 0.58 rg 1.86\n",
            "53 models [3] recycles 1 hard 0 soft 0.12 temp 1 loss 4.54 helix 1.15 pae 0.16 i_pae 0.17 con 2.09 i_con 2.07 plddt 0.89 ptm 0.92 i_ptm 0.86 rg 2.07\n",
            "54 models [3] recycles 1 hard 0 soft 0.16 temp 1 loss 4.34 helix 1.26 pae 0.15 i_pae 0.16 con 2.04 i_con 1.96 plddt 0.90 ptm 0.92 i_ptm 0.88 rg 2.08\n",
            "55 models [3] recycles 1 hard 0 soft 0.20 temp 1 loss 3.88 helix 1.88 pae 0.13 i_pae 0.14 con 1.98 i_con 1.78 plddt 0.93 ptm 0.92 i_ptm 0.90 rg 2.04\n",
            "56 models [3] recycles 1 hard 0 soft 0.24 temp 1 loss 3.78 helix 1.88 pae 0.12 i_pae 0.13 con 1.97 i_con 1.67 plddt 0.95 ptm 0.93 i_ptm 0.91 rg 2.10\n",
            "57 models [0] recycles 1 hard 0 soft 0.28 temp 1 loss 3.85 helix 1.98 pae 0.13 i_pae 0.14 con 2.00 i_con 1.74 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 2.11\n",
            "58 models [1] recycles 1 hard 0 soft 0.32 temp 1 loss 3.82 helix 1.86 pae 0.12 i_pae 0.13 con 1.94 i_con 1.74 plddt 0.94 ptm 0.92 i_ptm 0.90 rg 2.09\n",
            "59 models [0] recycles 1 hard 0 soft 0.36 temp 1 loss 3.97 helix 1.87 pae 0.13 i_pae 0.14 con 2.01 i_con 1.82 plddt 0.93 ptm 0.92 i_ptm 0.88 rg 2.05\n",
            "60 models [1] recycles 1 hard 0 soft 0.40 temp 1 loss 3.80 helix 1.93 pae 0.12 i_pae 0.13 con 1.98 i_con 1.71 plddt 0.94 ptm 0.93 i_ptm 0.90 rg 2.06\n",
            "61 models [3] recycles 1 hard 0 soft 0.44 temp 1 loss 8.73 helix 1.32 pae 0.67 i_pae 0.70 con 4.37 i_con 4.00 plddt 0.31 ptm 0.77 i_ptm 0.22 rg 1.02\n",
            "62 models [4] recycles 1 hard 0 soft 0.48 temp 1 loss 3.93 helix 1.88 pae 0.13 i_pae 0.14 con 1.99 i_con 1.82 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 2.05\n",
            "63 models [2] recycles 1 hard 0 soft 0.52 temp 1 loss 4.42 helix 1.73 pae 0.15 i_pae 0.16 con 2.16 i_con 2.04 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 2.15\n",
            "64 models [4] recycles 1 hard 0 soft 0.56 temp 1 loss 4.71 helix 1.41 pae 0.16 i_pae 0.17 con 2.20 i_con 2.19 plddt 0.89 ptm 0.91 i_ptm 0.84 rg 2.15\n",
            "65 models [1] recycles 1 hard 0 soft 0.60 temp 1 loss 3.95 helix 1.84 pae 0.13 i_pae 0.14 con 2.04 i_con 1.78 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 2.02\n",
            "66 models [4] recycles 1 hard 0 soft 0.64 temp 1 loss 3.87 helix 1.92 pae 0.12 i_pae 0.14 con 1.99 i_con 1.75 plddt 0.94 ptm 0.92 i_ptm 0.90 rg 2.08\n",
            "67 models [3] recycles 1 hard 0 soft 0.68 temp 1 loss 3.87 helix 2.02 pae 0.13 i_pae 0.14 con 2.06 i_con 1.72 plddt 0.94 ptm 0.92 i_ptm 0.90 rg 2.06\n",
            "68 models [2] recycles 1 hard 0 soft 0.72 temp 1 loss 4.34 helix 1.84 pae 0.14 i_pae 0.15 con 2.27 i_con 1.90 plddt 0.92 ptm 0.91 i_ptm 0.88 rg 2.11\n",
            "69 models [1] recycles 1 hard 0 soft 0.76 temp 1 loss 4.12 helix 1.69 pae 0.14 i_pae 0.15 con 2.07 i_con 1.86 plddt 0.91 ptm 0.92 i_ptm 0.89 rg 2.01\n",
            "70 models [0] recycles 1 hard 0 soft 0.80 temp 1 loss 4.21 helix 1.75 pae 0.14 i_pae 0.15 con 2.15 i_con 1.88 plddt 0.91 ptm 0.92 i_ptm 0.88 rg 2.06\n",
            "71 models [0] recycles 1 hard 0 soft 0.84 temp 1 loss 4.24 helix 1.63 pae 0.14 i_pae 0.15 con 2.13 i_con 1.92 plddt 0.91 ptm 0.92 i_ptm 0.88 rg 2.00\n",
            "72 models [2] recycles 1 hard 0 soft 0.88 temp 1 loss 4.38 helix 1.72 pae 0.15 i_pae 0.16 con 2.25 i_con 1.94 plddt 0.91 ptm 0.92 i_ptm 0.87 rg 2.06\n",
            "73 models [2] recycles 1 hard 0 soft 0.92 temp 1 loss 4.33 helix 1.74 pae 0.14 i_pae 0.16 con 2.25 i_con 1.90 plddt 0.91 ptm 0.91 i_ptm 0.88 rg 2.08\n",
            "74 models [2] recycles 1 hard 0 soft 0.96 temp 1 loss 4.91 helix 1.41 pae 0.17 i_pae 0.18 con 2.37 i_con 2.23 plddt 0.87 ptm 0.91 i_ptm 0.84 rg 2.04\n",
            "75 models [1] recycles 1 hard 0 soft 1 temp 1 loss 5.51 helix 1.28 pae 0.20 i_pae 0.21 con 2.66 i_con 2.45 plddt 0.82 ptm 0.90 i_ptm 0.80 rg 2.21\n",
            "Optimised logit trajectory pLDDT: 0.95\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [0] recycles 1 hard 0 soft 1 temp 0.96 loss 5.11 helix 1.49 pae 0.18 i_pae 0.19 con 2.43 i_con 2.36 plddt 0.86 ptm 0.90 i_ptm 0.81 rg 2.17\n",
            "77 models [1] recycles 1 hard 0 soft 1 temp 0.91 loss 4.77 helix 1.58 pae 0.16 i_pae 0.17 con 2.41 i_con 2.10 plddt 0.88 ptm 0.91 i_ptm 0.86 rg 2.12\n",
            "78 models [3] recycles 1 hard 0 soft 1 temp 0.87 loss 4.26 helix 1.66 pae 0.14 i_pae 0.15 con 2.17 i_con 1.86 plddt 0.92 ptm 0.92 i_ptm 0.88 rg 2.15\n",
            "79 models [2] recycles 1 hard 0 soft 1 temp 0.83 loss 4.53 helix 1.70 pae 0.15 i_pae 0.16 con 2.29 i_con 2.03 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 2.10\n",
            "80 models [4] recycles 1 hard 0 soft 1 temp 0.79 loss 4.75 helix 1.66 pae 0.16 i_pae 0.17 con 2.33 i_con 2.17 plddt 0.89 ptm 0.91 i_ptm 0.85 rg 2.18\n",
            "81 models [3] recycles 1 hard 0 soft 1 temp 0.75 loss 4.40 helix 1.70 pae 0.14 i_pae 0.15 con 2.23 i_con 1.97 plddt 0.91 ptm 0.92 i_ptm 0.87 rg 2.09\n",
            "82 models [1] recycles 1 hard 0 soft 1 temp 0.72 loss 4.53 helix 1.47 pae 0.15 i_pae 0.16 con 2.23 i_con 2.04 plddt 0.89 ptm 0.92 i_ptm 0.87 rg 2.03\n",
            "83 models [2] recycles 1 hard 0 soft 1 temp 0.68 loss 4.44 helix 1.71 pae 0.15 i_pae 0.16 con 2.26 i_con 1.98 plddt 0.91 ptm 0.91 i_ptm 0.87 rg 2.07\n",
            "84 models [2] recycles 1 hard 0 soft 1 temp 0.64 loss 4.65 helix 1.76 pae 0.16 i_pae 0.17 con 2.31 i_con 2.12 plddt 0.89 ptm 0.91 i_ptm 0.84 rg 2.14\n",
            "85 models [1] recycles 1 hard 0 soft 1 temp 0.61 loss 4.20 helix 1.76 pae 0.13 i_pae 0.14 con 2.15 i_con 1.86 plddt 0.92 ptm 0.92 i_ptm 0.89 rg 2.12\n",
            "86 models [4] recycles 1 hard 0 soft 1 temp 0.58 loss 4.75 helix 1.65 pae 0.15 i_pae 0.17 con 2.29 i_con 2.20 plddt 0.89 ptm 0.91 i_ptm 0.85 rg 2.21\n",
            "87 models [1] recycles 1 hard 0 soft 1 temp 0.54 loss 4.29 helix 1.77 pae 0.14 i_pae 0.16 con 2.08 i_con 2.04 plddt 0.90 ptm 0.92 i_ptm 0.86 rg 2.04\n",
            "88 models [2] recycles 1 hard 0 soft 1 temp 0.51 loss 4.55 helix 1.71 pae 0.15 i_pae 0.17 con 2.25 i_con 2.08 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 2.13\n",
            "89 models [3] recycles 1 hard 0 soft 1 temp 0.48 loss 4.51 helix 1.80 pae 0.15 i_pae 0.16 con 2.27 i_con 2.05 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 2.13\n",
            "90 models [4] recycles 1 hard 0 soft 1 temp 0.45 loss 4.35 helix 1.76 pae 0.13 i_pae 0.15 con 2.21 i_con 1.94 plddt 0.92 ptm 0.92 i_ptm 0.88 rg 2.16\n",
            "91 models [2] recycles 1 hard 0 soft 1 temp 0.42 loss 4.83 helix 1.63 pae 0.17 i_pae 0.19 con 2.33 i_con 2.27 plddt 0.88 ptm 0.90 i_ptm 0.83 rg 2.01\n",
            "92 models [1] recycles 1 hard 0 soft 1 temp 0.39 loss 4.20 helix 1.70 pae 0.14 i_pae 0.15 con 2.13 i_con 1.89 plddt 0.92 ptm 0.92 i_ptm 0.88 rg 2.00\n",
            "93 models [1] recycles 1 hard 0 soft 1 temp 0.37 loss 4.28 helix 1.68 pae 0.13 i_pae 0.14 con 2.16 i_con 1.92 plddt 0.92 ptm 0.92 i_ptm 0.88 rg 2.10\n",
            "94 models [3] recycles 1 hard 0 soft 1 temp 0.34 loss 4.32 helix 1.87 pae 0.13 i_pae 0.15 con 2.25 i_con 1.92 plddt 0.92 ptm 0.92 i_ptm 0.88 rg 2.08\n",
            "95 models [3] recycles 1 hard 0 soft 1 temp 0.32 loss 4.40 helix 1.79 pae 0.14 i_pae 0.15 con 2.25 i_con 1.98 plddt 0.91 ptm 0.91 i_ptm 0.87 rg 2.07\n",
            "96 models [3] recycles 1 hard 0 soft 1 temp 0.29 loss 4.08 helix 1.85 pae 0.13 i_pae 0.14 con 2.11 i_con 1.85 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 2.00\n",
            "97 models [3] recycles 1 hard 0 soft 1 temp 0.27 loss 4.08 helix 1.84 pae 0.13 i_pae 0.14 con 2.14 i_con 1.79 plddt 0.93 ptm 0.92 i_ptm 0.90 rg 2.06\n",
            "98 models [3] recycles 1 hard 0 soft 1 temp 0.25 loss 4.12 helix 1.94 pae 0.13 i_pae 0.14 con 2.18 i_con 1.81 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 2.08\n",
            "99 models [1] recycles 1 hard 0 soft 1 temp 0.23 loss 4.59 helix 1.68 pae 0.14 i_pae 0.16 con 2.28 i_con 2.10 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 2.09\n",
            "100 models [0] recycles 1 hard 0 soft 1 temp 0.21 loss 4.61 helix 1.71 pae 0.15 i_pae 0.16 con 2.27 i_con 2.15 plddt 0.89 ptm 0.91 i_ptm 0.85 rg 2.02\n",
            "101 models [1] recycles 1 hard 0 soft 1 temp 0.19 loss 4.34 helix 1.76 pae 0.14 i_pae 0.15 con 2.23 i_con 1.94 plddt 0.92 ptm 0.92 i_ptm 0.87 rg 2.06\n",
            "102 models [1] recycles 1 hard 0 soft 1 temp 0.17 loss 4.64 helix 1.65 pae 0.15 i_pae 0.16 con 2.26 i_con 2.15 plddt 0.89 ptm 0.91 i_ptm 0.85 rg 2.11\n",
            "103 models [1] recycles 1 hard 0 soft 1 temp 0.15 loss 4.29 helix 1.72 pae 0.14 i_pae 0.15 con 2.11 i_con 1.99 plddt 0.91 ptm 0.92 i_ptm 0.87 rg 2.06\n",
            "104 models [4] recycles 1 hard 0 soft 1 temp 0.14 loss 5.07 helix 1.40 pae 0.19 i_pae 0.21 con 2.23 i_con 2.54 plddt 0.85 ptm 0.89 i_ptm 0.77 rg 2.00\n",
            "105 models [3] recycles 1 hard 0 soft 1 temp 0.12 loss 4.05 helix 2.01 pae 0.13 i_pae 0.14 con 2.11 i_con 1.82 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 2.12\n",
            "106 models [0] recycles 1 hard 0 soft 1 temp 0.11 loss 4.47 helix 1.69 pae 0.15 i_pae 0.16 con 2.16 i_con 2.11 plddt 0.89 ptm 0.91 i_ptm 0.85 rg 2.04\n",
            "107 models [2] recycles 1 hard 0 soft 1 temp 0.09 loss 4.66 helix 1.75 pae 0.16 i_pae 0.18 con 2.22 i_con 2.21 plddt 0.89 ptm 0.90 i_ptm 0.83 rg 2.16\n",
            "108 models [0] recycles 1 hard 0 soft 1 temp 0.08 loss 4.79 helix 1.66 pae 0.16 i_pae 0.18 con 2.24 i_con 2.33 plddt 0.87 ptm 0.90 i_ptm 0.82 rg 2.03\n",
            "109 models [1] recycles 1 hard 0 soft 1 temp 0.07 loss 4.36 helix 1.76 pae 0.14 i_pae 0.16 con 2.16 i_con 2.02 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 2.08\n",
            "110 models [0] recycles 1 hard 0 soft 1 temp 0.06 loss 4.36 helix 1.81 pae 0.14 i_pae 0.16 con 2.15 i_con 2.05 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 2.06\n",
            "111 models [0] recycles 1 hard 0 soft 1 temp 0.05 loss 4.45 helix 1.72 pae 0.15 i_pae 0.16 con 2.18 i_con 2.07 plddt 0.90 ptm 0.91 i_ptm 0.85 rg 2.06\n",
            "112 models [1] recycles 1 hard 0 soft 1 temp 0.04 loss 4.22 helix 1.86 pae 0.13 i_pae 0.14 con 2.19 i_con 1.89 plddt 0.92 ptm 0.92 i_ptm 0.88 rg 2.08\n",
            "113 models [4] recycles 1 hard 0 soft 1 temp 0.03 loss 6.15 helix 1.05 pae 0.29 i_pae 0.32 con 2.69 i_con 3.05 plddt 0.74 ptm 0.86 i_ptm 0.62 rg 1.79\n",
            "114 models [3] recycles 1 hard 0 soft 1 temp 0.03 loss 4.24 helix 1.74 pae 0.14 i_pae 0.16 con 2.12 i_con 1.93 plddt 0.91 ptm 0.92 i_ptm 0.87 rg 2.07\n",
            "115 models [3] recycles 1 hard 0 soft 1 temp 0.02 loss 4.05 helix 1.96 pae 0.13 i_pae 0.15 con 2.12 i_con 1.82 plddt 0.93 ptm 0.92 i_ptm 0.88 rg 2.05\n",
            "116 models [3] recycles 1 hard 0 soft 1 temp 0.02 loss 4.07 helix 1.92 pae 0.14 i_pae 0.15 con 2.13 i_con 1.84 plddt 0.93 ptm 0.92 i_ptm 0.89 rg 1.99\n",
            "117 models [4] recycles 1 hard 0 soft 1 temp 0.01 loss 4.39 helix 1.60 pae 0.14 i_pae 0.16 con 2.12 i_con 2.04 plddt 0.90 ptm 0.92 i_ptm 0.87 rg 2.07\n",
            "118 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 4.32 helix 1.82 pae 0.14 i_pae 0.16 con 2.14 i_con 2.02 plddt 0.91 ptm 0.92 i_ptm 0.86 rg 2.05\n",
            "119 models [4] recycles 1 hard 0 soft 1 temp 0.01 loss 4.82 helix 1.67 pae 0.16 i_pae 0.18 con 2.34 i_con 2.25 plddt 0.88 ptm 0.90 i_ptm 0.83 rg 2.08\n",
            "120 models [2] recycles 1 hard 0 soft 1 temp 0.01 loss 5.24 helix 1.59 pae 0.20 i_pae 0.22 con 2.47 i_con 2.51 plddt 0.84 ptm 0.89 i_ptm 0.77 rg 2.02\n",
            "Softmax trajectory pLDDT good, continuing: 0.93\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 4.11 helix 1.90 pae 0.13 i_pae 0.14 con 2.11 i_con 1.86 plddt 0.92 ptm 0.92 i_ptm 0.88 rg 2.08\n",
            "122 models [2] recycles 1 hard 1 soft 1 temp 0.01 loss 4.21 helix 1.91 pae 0.14 i_pae 0.15 con 2.15 i_con 1.93 plddt 0.91 ptm 0.92 i_ptm 0.88 rg 2.06\n",
            "123 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 4.18 helix 1.89 pae 0.13 i_pae 0.14 con 2.09 i_con 1.93 plddt 0.91 ptm 0.92 i_ptm 0.88 rg 2.15\n",
            "124 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 4.32 helix 1.57 pae 0.14 i_pae 0.15 con 2.05 i_con 2.00 plddt 0.89 ptm 0.92 i_ptm 0.87 rg 2.15\n",
            "125 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 4.23 helix 1.79 pae 0.13 i_pae 0.14 con 2.12 i_con 1.91 plddt 0.91 ptm 0.92 i_ptm 0.88 rg 2.17\n",
            "One-hot trajectory pLDDT good, continuing: 0.92\n",
            "Stage 4: PSSM Semigreedy Optimisation\n",
            "Running semigreedy optimization...\n",
            "126 models [4] recycles 1 hard 1 soft 0 temp 1 loss 4.79 helix 1.50 pae 0.16 i_pae 0.17 con 2.26 i_con 2.24 plddt 0.85 ptm 0.91 i_ptm 0.84 rg 2.14\n",
            "127 models [2] recycles 1 hard 1 soft 0 temp 1 loss 5.02 helix 1.49 pae 0.18 i_pae 0.20 con 2.35 i_con 2.35 plddt 0.84 ptm 0.90 i_ptm 0.81 rg 2.19\n",
            "128 models [4] recycles 1 hard 1 soft 0 temp 1 loss 4.96 helix 1.52 pae 0.17 i_pae 0.18 con 2.38 i_con 2.28 plddt 0.83 ptm 0.91 i_ptm 0.84 rg 2.18\n",
            "129 models [3] recycles 1 hard 1 soft 0 temp 1 loss 5.11 helix 1.22 pae 0.18 i_pae 0.19 con 2.41 i_con 2.29 plddt 0.83 ptm 0.91 i_ptm 0.83 rg 2.19\n",
            "130 models [2] recycles 1 hard 1 soft 0 temp 1 loss 8.13 helix 1.15 pae 0.59 i_pae 0.64 con 3.78 i_con 4.01 plddt 0.42 ptm 0.79 i_ptm 0.26 rg 0.97\n",
            "131 models [3] recycles 1 hard 1 soft 0 temp 1 loss 5.96 helix 1.20 pae 0.23 i_pae 0.25 con 2.87 i_con 2.69 plddt 0.75 ptm 0.90 i_ptm 0.76 rg 2.01\n",
            "132 models [1] recycles 1 hard 1 soft 0 temp 1 loss 6.01 helix 1.18 pae 0.24 i_pae 0.25 con 2.87 i_con 2.69 plddt 0.74 ptm 0.90 i_ptm 0.75 rg 2.16\n",
            "133 models [2] recycles 1 hard 1 soft 0 temp 1 loss 7.95 helix 1.14 pae 0.57 i_pae 0.61 con 3.70 i_con 3.93 plddt 0.43 ptm 0.80 i_ptm 0.29 rg 0.95\n",
            "134 models [4] recycles 1 hard 1 soft 0 temp 1 loss 8.52 helix 1.37 pae 0.65 i_pae 0.68 con 4.22 i_con 4.02 plddt 0.30 ptm 0.79 i_ptm 0.23 rg 0.84\n",
            "135 models [1] recycles 1 hard 1 soft 0 temp 1 loss 8.34 helix 1.67 pae 0.61 i_pae 0.65 con 3.89 i_con 4.04 plddt 0.37 ptm 0.79 i_ptm 0.26 rg 1.67\n",
            "136 models [1] recycles 1 hard 1 soft 0 temp 1 loss 8.33 helix 1.70 pae 0.60 i_pae 0.64 con 3.89 i_con 4.01 plddt 0.39 ptm 0.80 i_ptm 0.27 rg 1.79\n",
            "137 models [1] recycles 1 hard 1 soft 0 temp 1 loss 8.42 helix 1.73 pae 0.61 i_pae 0.65 con 3.92 i_con 4.04 plddt 0.38 ptm 0.80 i_ptm 0.27 rg 1.88\n",
            "138 models [2] recycles 1 hard 1 soft 0 temp 1 loss 8.44 helix 1.82 pae 0.67 i_pae 0.69 con 4.24 i_con 4.11 plddt 0.32 ptm 0.78 i_ptm 0.22 rg 0.64\n",
            "139 models [1] recycles 1 hard 1 soft 0 temp 1 loss 8.07 helix 1.71 pae 0.59 i_pae 0.62 con 3.87 i_con 3.94 plddt 0.41 ptm 0.80 i_ptm 0.29 rg 1.26\n",
            "140 models [3] recycles 1 hard 1 soft 0 temp 1 loss 8.23 helix 1.68 pae 0.60 i_pae 0.64 con 3.90 i_con 3.90 plddt 0.38 ptm 0.80 i_ptm 0.28 rg 1.79\n",
            "Trajectory successful, final pLDDT: 0.85\n",
            "Starting trajectory took: 0 hours, 5 minutes, 38 seconds\n",
            "\n",
            "Fixing interface residues: B1,B2,B3,B4,B7,B10,B11,B12,B14,B15,B18,B19,B22,B23,B24,B25,B26,B27,B28,B29,B30,B33,B36,B37,B40,B41,B44\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s332112_mpnn1, skipping interface scoring\n",
            "No accepted MPNN designs found for this trajectory.\n",
            "Design and validation of trajectory 6ARU_l48_s332112 took: 0 hours, 1 minutes, 33 seconds\n",
            "Starting trajectory: 6ARU_l48_s17674\n",
            "Stage 1: Test Logits\n",
            "1 models [2] recycles 1 hard 0 soft 0.02 temp 1 loss 10.28 helix 1.63 pae 0.71 i_pae 0.73 con 4.65 i_con 4.16 plddt 0.31 ptm 0.78 i_ptm 0.20 rg 4.97\n",
            "2 models [0] recycles 1 hard 0 soft 0.04 temp 1 loss 10.69 helix 1.22 pae 0.69 i_pae 0.72 con 4.59 i_con 4.26 plddt 0.38 ptm 0.78 i_ptm 0.20 rg 5.84\n",
            "3 models [1] recycles 1 hard 0 soft 0.05 temp 1 loss 10.26 helix 1.86 pae 0.75 i_pae 0.78 con 4.65 i_con 4.40 plddt 0.30 ptm 0.78 i_ptm 0.17 rg 4.23\n",
            "4 models [2] recycles 1 hard 0 soft 0.07 temp 1 loss 10.00 helix 1.62 pae 0.71 i_pae 0.73 con 4.49 i_con 4.13 plddt 0.30 ptm 0.78 i_ptm 0.20 rg 4.68\n",
            "5 models [2] recycles 1 hard 0 soft 0.09 temp 1 loss 8.47 helix 1.49 pae 0.66 i_pae 0.68 con 4.35 i_con 3.95 plddt 0.31 ptm 0.78 i_ptm 0.25 rg 0.63\n",
            "6 models [3] recycles 1 hard 0 soft 0.11 temp 1 loss 8.67 helix 1.54 pae 0.66 i_pae 0.67 con 4.38 i_con 3.93 plddt 0.32 ptm 0.79 i_ptm 0.25 rg 1.28\n",
            "7 models [4] recycles 1 hard 0 soft 0.13 temp 1 loss 8.15 helix 1.58 pae 0.68 i_pae 0.70 con 4.30 i_con 3.97 plddt 0.30 ptm 0.78 i_ptm 0.21 rg -0.35\n",
            "8 models [1] recycles 1 hard 0 soft 0.14 temp 1 loss 7.83 helix 1.48 pae 0.64 i_pae 0.66 con 4.16 i_con 3.91 plddt 0.32 ptm 0.79 i_ptm 0.24 rg -0.74\n",
            "9 models [0] recycles 1 hard 0 soft 0.16 temp 1 loss 7.85 helix 1.56 pae 0.61 i_pae 0.63 con 4.05 i_con 3.83 plddt 0.34 ptm 0.79 i_ptm 0.27 rg 0.09\n",
            "10 models [3] recycles 1 hard 0 soft 0.18 temp 1 loss 8.07 helix 1.57 pae 0.66 i_pae 0.69 con 4.16 i_con 4.00 plddt 0.32 ptm 0.78 i_ptm 0.23 rg -0.21\n",
            "11 models [1] recycles 1 hard 0 soft 0.20 temp 1 loss 7.46 helix 1.62 pae 0.61 i_pae 0.64 con 3.89 i_con 3.88 plddt 0.34 ptm 0.79 i_ptm 0.26 rg -0.79\n",
            "12 models [1] recycles 1 hard 0 soft 0.22 temp 1 loss 7.67 helix 1.85 pae 0.62 i_pae 0.65 con 4.01 i_con 3.87 plddt 0.35 ptm 0.79 i_ptm 0.26 rg -0.25\n",
            "13 models [3] recycles 1 hard 0 soft 0.23 temp 1 loss 7.61 helix 1.62 pae 0.61 i_pae 0.63 con 3.95 i_con 3.84 plddt 0.34 ptm 0.79 i_ptm 0.27 rg -0.34\n",
            "14 models [3] recycles 1 hard 0 soft 0.25 temp 1 loss 7.27 helix 1.69 pae 0.60 i_pae 0.63 con 3.69 i_con 3.86 plddt 0.38 ptm 0.79 i_ptm 0.27 rg -0.57\n",
            "15 models [3] recycles 1 hard 0 soft 0.27 temp 1 loss 6.82 helix 2.04 pae 0.57 i_pae 0.61 con 3.40 i_con 3.82 plddt 0.42 ptm 0.79 i_ptm 0.29 rg -0.55\n",
            "16 models [3] recycles 1 hard 0 soft 0.29 temp 1 loss 6.76 helix 2.02 pae 0.57 i_pae 0.62 con 3.35 i_con 3.82 plddt 0.42 ptm 0.79 i_ptm 0.27 rg -0.62\n",
            "17 models [3] recycles 1 hard 0 soft 0.31 temp 1 loss 6.51 helix 2.32 pae 0.56 i_pae 0.61 con 3.16 i_con 3.81 plddt 0.46 ptm 0.79 i_ptm 0.28 rg -0.43\n",
            "18 models [2] recycles 1 hard 0 soft 0.32 temp 1 loss 6.66 helix 2.18 pae 0.55 i_pae 0.60 con 3.24 i_con 3.80 plddt 0.46 ptm 0.79 i_ptm 0.29 rg -0.30\n",
            "19 models [2] recycles 1 hard 0 soft 0.34 temp 1 loss 6.44 helix 2.23 pae 0.53 i_pae 0.58 con 3.02 i_con 3.78 plddt 0.53 ptm 0.79 i_ptm 0.31 rg -0.15\n",
            "20 models [3] recycles 1 hard 0 soft 0.36 temp 1 loss 6.55 helix 2.18 pae 0.56 i_pae 0.61 con 3.18 i_con 3.83 plddt 0.47 ptm 0.79 i_ptm 0.28 rg -0.60\n",
            "21 models [2] recycles 1 hard 0 soft 0.38 temp 1 loss 6.28 helix 2.35 pae 0.55 i_pae 0.60 con 3.03 i_con 3.82 plddt 0.50 ptm 0.79 i_ptm 0.28 rg -0.76\n",
            "22 models [4] recycles 1 hard 0 soft 0.40 temp 1 loss 6.74 helix 2.14 pae 0.57 i_pae 0.62 con 3.26 i_con 3.83 plddt 0.45 ptm 0.79 i_ptm 0.28 rg -0.29\n",
            "23 models [0] recycles 1 hard 0 soft 0.41 temp 1 loss 6.56 helix 2.27 pae 0.55 i_pae 0.60 con 3.08 i_con 3.82 plddt 0.49 ptm 0.79 i_ptm 0.26 rg -0.13\n",
            "24 models [4] recycles 1 hard 0 soft 0.43 temp 1 loss 6.13 helix 2.39 pae 0.56 i_pae 0.63 con 2.86 i_con 3.80 plddt 0.52 ptm 0.78 i_ptm 0.24 rg -0.62\n",
            "25 models [3] recycles 1 hard 0 soft 0.45 temp 1 loss 5.86 helix 2.57 pae 0.53 i_pae 0.61 con 2.51 i_con 3.75 plddt 0.59 ptm 0.79 i_ptm 0.26 rg 0.08\n",
            "26 models [4] recycles 1 hard 0 soft 0.47 temp 1 loss 5.44 helix 2.70 pae 0.48 i_pae 0.54 con 2.41 i_con 3.53 plddt 0.59 ptm 0.80 i_ptm 0.32 rg -0.01\n",
            "27 models [1] recycles 1 hard 0 soft 0.49 temp 1 loss 6.02 helix 2.53 pae 0.56 i_pae 0.63 con 2.68 i_con 3.93 plddt 0.53 ptm 0.79 i_ptm 0.24 rg -0.68\n",
            "28 models [0] recycles 1 hard 0 soft 0.50 temp 1 loss 5.93 helix 2.58 pae 0.55 i_pae 0.62 con 2.60 i_con 3.89 plddt 0.56 ptm 0.78 i_ptm 0.25 rg -0.50\n",
            "29 models [3] recycles 1 hard 0 soft 0.52 temp 1 loss 5.97 helix 2.47 pae 0.52 i_pae 0.58 con 2.68 i_con 3.69 plddt 0.57 ptm 0.79 i_ptm 0.29 rg -0.02\n",
            "30 models [0] recycles 1 hard 0 soft 0.54 temp 1 loss 5.76 helix 2.65 pae 0.52 i_pae 0.58 con 2.50 i_con 3.81 plddt 0.59 ptm 0.79 i_ptm 0.29 rg -0.31\n",
            "31 models [1] recycles 1 hard 0 soft 0.56 temp 1 loss 6.82 helix 2.18 pae 0.57 i_pae 0.61 con 3.29 i_con 3.84 plddt 0.45 ptm 0.80 i_ptm 0.29 rg -0.11\n",
            "32 models [4] recycles 1 hard 0 soft 0.58 temp 1 loss 5.73 helix 2.59 pae 0.50 i_pae 0.57 con 2.58 i_con 3.64 plddt 0.60 ptm 0.80 i_ptm 0.31 rg -0.13\n",
            "33 models [4] recycles 1 hard 0 soft 0.59 temp 1 loss 5.43 helix 2.54 pae 0.46 i_pae 0.52 con 2.49 i_con 3.49 plddt 0.59 ptm 0.81 i_ptm 0.36 rg -0.34\n",
            "34 models [2] recycles 1 hard 0 soft 0.61 temp 1 loss 5.77 helix 2.49 pae 0.52 i_pae 0.58 con 2.63 i_con 3.73 plddt 0.60 ptm 0.79 i_ptm 0.28 rg -0.61\n",
            "35 models [2] recycles 1 hard 0 soft 0.63 temp 1 loss 7.16 helix 1.72 pae 0.60 i_pae 0.64 con 3.58 i_con 3.86 plddt 0.41 ptm 0.79 i_ptm 0.25 rg -0.58\n",
            "36 models [3] recycles 1 hard 0 soft 0.65 temp 1 loss 5.17 helix 2.77 pae 0.42 i_pae 0.47 con 2.37 i_con 3.41 plddt 0.57 ptm 0.81 i_ptm 0.39 rg -0.24\n",
            "37 models [4] recycles 1 hard 0 soft 0.67 temp 1 loss 5.54 helix 2.67 pae 0.46 i_pae 0.52 con 2.51 i_con 3.49 plddt 0.59 ptm 0.81 i_ptm 0.35 rg 0.10\n",
            "38 models [4] recycles 1 hard 0 soft 0.68 temp 1 loss 5.58 helix 2.53 pae 0.48 i_pae 0.54 con 2.59 i_con 3.55 plddt 0.56 ptm 0.80 i_ptm 0.34 rg -0.41\n",
            "39 models [1] recycles 1 hard 0 soft 0.70 temp 1 loss 6.38 helix 2.20 pae 0.57 i_pae 0.62 con 3.01 i_con 3.86 plddt 0.46 ptm 0.79 i_ptm 0.25 rg -0.66\n",
            "40 models [0] recycles 1 hard 0 soft 0.72 temp 1 loss 5.65 helix 2.47 pae 0.49 i_pae 0.55 con 2.49 i_con 3.62 plddt 0.56 ptm 0.80 i_ptm 0.31 rg -0.17\n",
            "41 models [0] recycles 1 hard 0 soft 0.74 temp 1 loss 6.16 helix 2.37 pae 0.55 i_pae 0.62 con 2.72 i_con 3.85 plddt 0.54 ptm 0.78 i_ptm 0.25 rg -0.21\n",
            "42 models [1] recycles 1 hard 0 soft 0.76 temp 1 loss 6.23 helix 2.20 pae 0.56 i_pae 0.62 con 2.81 i_con 3.87 plddt 0.51 ptm 0.79 i_ptm 0.25 rg -0.53\n",
            "43 models [0] recycles 1 hard 0 soft 0.77 temp 1 loss 5.79 helix 2.63 pae 0.49 i_pae 0.55 con 2.49 i_con 3.62 plddt 0.60 ptm 0.80 i_ptm 0.33 rg 0.52\n",
            "44 models [1] recycles 1 hard 0 soft 0.79 temp 1 loss 7.40 helix 2.08 pae 0.60 i_pae 0.64 con 3.35 i_con 3.96 plddt 0.44 ptm 0.79 i_ptm 0.25 rg 1.05\n",
            "45 models [4] recycles 1 hard 0 soft 0.81 temp 1 loss 5.69 helix 2.45 pae 0.49 i_pae 0.55 con 2.60 i_con 3.58 plddt 0.62 ptm 0.80 i_ptm 0.32 rg -0.25\n",
            "46 models [3] recycles 1 hard 0 soft 0.83 temp 1 loss 5.60 helix 2.50 pae 0.49 i_pae 0.55 con 2.55 i_con 3.56 plddt 0.57 ptm 0.80 i_ptm 0.33 rg -0.31\n",
            "47 models [2] recycles 1 hard 0 soft 0.85 temp 1 loss 6.77 helix 2.03 pae 0.59 i_pae 0.64 con 3.31 i_con 3.88 plddt 0.44 ptm 0.78 i_ptm 0.26 rg -0.67\n",
            "48 models [1] recycles 1 hard 0 soft 0.86 temp 1 loss 7.39 helix 2.11 pae 0.60 i_pae 0.64 con 3.36 i_con 3.96 plddt 0.44 ptm 0.79 i_ptm 0.25 rg 1.03\n",
            "49 models [2] recycles 1 hard 0 soft 0.88 temp 1 loss 7.02 helix 2.05 pae 0.60 i_pae 0.64 con 3.39 i_con 3.90 plddt 0.46 ptm 0.78 i_ptm 0.25 rg -0.18\n",
            "50 models [4] recycles 1 hard 0 soft 0.90 temp 1 loss 6.68 helix 2.08 pae 0.58 i_pae 0.62 con 3.34 i_con 3.84 plddt 0.41 ptm 0.79 i_ptm 0.28 rg -0.86\n",
            "Initial trajectory pLDDT too low to continue: 0.57\n",
            "Trajectory starting confidence low, skipping analysis and MPNN optimisation\n",
            "\n",
            "Starting trajectory took: 0 hours, 3 minutes, 5 seconds\n",
            "\n",
            "Starting trajectory: 6ARU_l48_s615093\n",
            "Stage 1: Test Logits\n",
            "1 models [1] recycles 1 hard 0 soft 0.02 temp 1 loss 10.84 helix 1.96 pae 0.75 i_pae 0.77 con 4.69 i_con 4.41 plddt 0.28 ptm 0.78 i_ptm 0.17 rg 6.14\n",
            "2 models [1] recycles 1 hard 0 soft 0.04 temp 1 loss 9.62 helix 1.29 pae 0.67 i_pae 0.69 con 4.42 i_con 4.13 plddt 0.34 ptm 0.79 i_ptm 0.25 rg 3.39\n",
            "3 models [4] recycles 1 hard 0 soft 0.05 temp 1 loss 8.53 helix 1.16 pae 0.68 i_pae 0.71 con 4.30 i_con 4.09 plddt 0.31 ptm 0.78 i_ptm 0.21 rg 0.11\n",
            "4 models [0] recycles 1 hard 0 soft 0.07 temp 1 loss 8.52 helix 0.89 pae 0.65 i_pae 0.70 con 4.00 i_con 4.17 plddt 0.41 ptm 0.78 i_ptm 0.22 rg 0.65\n",
            "5 models [1] recycles 1 hard 0 soft 0.09 temp 1 loss 8.05 helix 0.91 pae 0.60 i_pae 0.64 con 3.92 i_con 4.02 plddt 0.40 ptm 0.79 i_ptm 0.27 rg -0.04\n",
            "6 models [1] recycles 1 hard 0 soft 0.11 temp 1 loss 7.63 helix 0.70 pae 0.57 i_pae 0.64 con 3.41 i_con 3.99 plddt 0.48 ptm 0.79 i_ptm 0.27 rg 0.19\n",
            "7 models [3] recycles 1 hard 0 soft 0.13 temp 1 loss 8.01 helix 0.96 pae 0.58 i_pae 0.62 con 3.85 i_con 3.86 plddt 0.44 ptm 0.79 i_ptm 0.30 rg 0.67\n",
            "8 models [1] recycles 1 hard 0 soft 0.14 temp 1 loss 7.51 helix 0.72 pae 0.53 i_pae 0.60 con 3.32 i_con 3.84 plddt 0.52 ptm 0.79 i_ptm 0.29 rg 0.68\n",
            "9 models [0] recycles 1 hard 0 soft 0.16 temp 1 loss 7.44 helix 0.74 pae 0.52 i_pae 0.58 con 3.25 i_con 3.84 plddt 0.52 ptm 0.79 i_ptm 0.30 rg 0.75\n",
            "10 models [4] recycles 1 hard 0 soft 0.18 temp 1 loss 7.60 helix 0.76 pae 0.55 i_pae 0.62 con 3.32 i_con 3.88 plddt 0.51 ptm 0.79 i_ptm 0.28 rg 0.89\n",
            "11 models [2] recycles 1 hard 0 soft 0.20 temp 1 loss 7.35 helix 0.78 pae 0.51 i_pae 0.58 con 3.22 i_con 3.75 plddt 0.55 ptm 0.79 i_ptm 0.31 rg 0.90\n",
            "12 models [1] recycles 1 hard 0 soft 0.22 temp 1 loss 7.06 helix 0.82 pae 0.45 i_pae 0.51 con 3.05 i_con 3.62 plddt 0.60 ptm 0.81 i_ptm 0.39 rg 1.10\n",
            "13 models [4] recycles 1 hard 0 soft 0.23 temp 1 loss 7.05 helix 0.82 pae 0.47 i_pae 0.53 con 3.03 i_con 3.62 plddt 0.59 ptm 0.80 i_ptm 0.35 rg 1.12\n",
            "14 models [4] recycles 1 hard 0 soft 0.25 temp 1 loss 6.46 helix 1.07 pae 0.40 i_pae 0.46 con 2.64 i_con 3.44 plddt 0.66 ptm 0.82 i_ptm 0.43 rg 1.45\n",
            "15 models [0] recycles 1 hard 0 soft 0.27 temp 1 loss 5.99 helix 1.07 pae 0.31 i_pae 0.36 con 2.39 i_con 3.19 plddt 0.73 ptm 0.84 i_ptm 0.53 rg 1.75\n",
            "16 models [3] recycles 1 hard 0 soft 0.29 temp 1 loss 6.01 helix 0.94 pae 0.30 i_pae 0.33 con 2.53 i_con 3.04 plddt 0.73 ptm 0.85 i_ptm 0.57 rg 1.72\n",
            "17 models [4] recycles 1 hard 0 soft 0.31 temp 1 loss 5.01 helix 1.03 pae 0.20 i_pae 0.23 con 2.11 i_con 2.55 plddt 0.84 ptm 0.89 i_ptm 0.73 rg 1.73\n",
            "18 models [4] recycles 1 hard 0 soft 0.32 temp 1 loss 5.39 helix 1.06 pae 0.23 i_pae 0.25 con 2.40 i_con 2.62 plddt 0.80 ptm 0.88 i_ptm 0.73 rg 1.81\n",
            "19 models [3] recycles 1 hard 0 soft 0.34 temp 1 loss 4.68 helix 1.21 pae 0.18 i_pae 0.19 con 2.12 i_con 2.24 plddt 0.86 ptm 0.91 i_ptm 0.83 rg 1.89\n",
            "20 models [0] recycles 1 hard 0 soft 0.36 temp 1 loss 6.80 helix 1.03 pae 0.48 i_pae 0.55 con 2.77 i_con 3.67 plddt 0.59 ptm 0.79 i_ptm 0.33 rg 1.14\n",
            "21 models [2] recycles 1 hard 0 soft 0.38 temp 1 loss 4.41 helix 1.26 pae 0.16 i_pae 0.18 con 2.03 i_con 2.10 plddt 0.89 ptm 0.91 i_ptm 0.85 rg 1.86\n",
            "22 models [3] recycles 1 hard 0 soft 0.40 temp 1 loss 6.93 helix 0.93 pae 0.52 i_pae 0.60 con 2.73 i_con 3.81 plddt 0.57 ptm 0.79 i_ptm 0.27 rg 1.05\n",
            "23 models [4] recycles 1 hard 0 soft 0.41 temp 1 loss 6.18 helix 1.03 pae 0.43 i_pae 0.51 con 2.13 i_con 3.59 plddt 0.69 ptm 0.80 i_ptm 0.33 rg 1.64\n",
            "24 models [0] recycles 1 hard 0 soft 0.43 temp 1 loss 5.10 helix 1.11 pae 0.21 i_pae 0.23 con 2.08 i_con 2.61 plddt 0.82 ptm 0.88 i_ptm 0.72 rg 2.01\n",
            "25 models [4] recycles 1 hard 0 soft 0.45 temp 1 loss 4.66 helix 1.17 pae 0.18 i_pae 0.20 con 1.87 i_con 2.42 plddt 0.87 ptm 0.89 i_ptm 0.77 rg 2.00\n",
            "26 models [2] recycles 1 hard 0 soft 0.47 temp 1 loss 4.80 helix 1.07 pae 0.19 i_pae 0.21 con 1.97 i_con 2.45 plddt 0.86 ptm 0.89 i_ptm 0.78 rg 1.92\n",
            "27 models [3] recycles 1 hard 0 soft 0.49 temp 1 loss 4.83 helix 1.00 pae 0.20 i_pae 0.23 con 1.84 i_con 2.58 plddt 0.85 ptm 0.88 i_ptm 0.74 rg 1.93\n",
            "28 models [1] recycles 1 hard 0 soft 0.50 temp 1 loss 5.14 helix 1.01 pae 0.21 i_pae 0.24 con 2.08 i_con 2.66 plddt 0.82 ptm 0.88 i_ptm 0.71 rg 1.86\n",
            "29 models [2] recycles 1 hard 0 soft 0.52 temp 1 loss 4.69 helix 1.04 pae 0.17 i_pae 0.19 con 2.00 i_con 2.31 plddt 0.87 ptm 0.90 i_ptm 0.82 rg 1.97\n",
            "30 models [3] recycles 1 hard 0 soft 0.54 temp 1 loss 4.42 helix 1.19 pae 0.16 i_pae 0.18 con 1.82 i_con 2.28 plddt 0.89 ptm 0.90 i_ptm 0.82 rg 1.90\n",
            "31 models [1] recycles 1 hard 0 soft 0.56 temp 1 loss 4.25 helix 1.18 pae 0.14 i_pae 0.16 con 1.77 i_con 2.13 plddt 0.90 ptm 0.91 i_ptm 0.84 rg 2.01\n",
            "32 models [4] recycles 1 hard 0 soft 0.58 temp 1 loss 4.41 helix 1.12 pae 0.16 i_pae 0.18 con 1.76 i_con 2.27 plddt 0.89 ptm 0.90 i_ptm 0.81 rg 2.02\n",
            "33 models [1] recycles 1 hard 0 soft 0.59 temp 1 loss 4.50 helix 1.14 pae 0.17 i_pae 0.19 con 1.76 i_con 2.39 plddt 0.87 ptm 0.90 i_ptm 0.79 rg 1.92\n",
            "34 models [3] recycles 1 hard 0 soft 0.61 temp 1 loss 4.28 helix 1.13 pae 0.16 i_pae 0.17 con 1.74 i_con 2.19 plddt 0.89 ptm 0.90 i_ptm 0.83 rg 1.93\n",
            "35 models [2] recycles 1 hard 0 soft 0.63 temp 1 loss 4.21 helix 1.14 pae 0.16 i_pae 0.17 con 1.74 i_con 2.14 plddt 0.90 ptm 0.91 i_ptm 0.84 rg 1.94\n",
            "36 models [2] recycles 1 hard 0 soft 0.65 temp 1 loss 4.15 helix 1.22 pae 0.15 i_pae 0.17 con 1.72 i_con 2.11 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 2.00\n",
            "37 models [0] recycles 1 hard 0 soft 0.67 temp 1 loss 4.27 helix 1.23 pae 0.15 i_pae 0.16 con 1.79 i_con 2.15 plddt 0.90 ptm 0.90 i_ptm 0.84 rg 2.05\n",
            "38 models [1] recycles 1 hard 0 soft 0.68 temp 1 loss 4.42 helix 1.18 pae 0.16 i_pae 0.17 con 1.81 i_con 2.25 plddt 0.89 ptm 0.90 i_ptm 0.83 rg 2.04\n",
            "39 models [4] recycles 1 hard 0 soft 0.70 temp 1 loss 4.33 helix 1.15 pae 0.16 i_pae 0.17 con 1.79 i_con 2.20 plddt 0.90 ptm 0.91 i_ptm 0.84 rg 1.98\n",
            "40 models [0] recycles 1 hard 0 soft 0.72 temp 1 loss 4.36 helix 1.12 pae 0.15 i_pae 0.16 con 1.91 i_con 2.08 plddt 0.89 ptm 0.91 i_ptm 0.86 rg 2.05\n",
            "41 models [4] recycles 1 hard 0 soft 0.74 temp 1 loss 4.24 helix 1.13 pae 0.15 i_pae 0.17 con 1.73 i_con 2.15 plddt 0.90 ptm 0.90 i_ptm 0.83 rg 2.02\n",
            "42 models [2] recycles 1 hard 0 soft 0.76 temp 1 loss 4.52 helix 1.14 pae 0.17 i_pae 0.19 con 1.86 i_con 2.29 plddt 0.89 ptm 0.90 i_ptm 0.80 rg 2.01\n",
            "43 models [1] recycles 1 hard 0 soft 0.77 temp 1 loss 4.39 helix 1.16 pae 0.15 i_pae 0.17 con 1.78 i_con 2.26 plddt 0.89 ptm 0.91 i_ptm 0.82 rg 2.03\n",
            "44 models [3] recycles 1 hard 0 soft 0.79 temp 1 loss 4.31 helix 1.12 pae 0.15 i_pae 0.16 con 1.84 i_con 2.09 plddt 0.90 ptm 0.91 i_ptm 0.86 rg 2.08\n",
            "45 models [2] recycles 1 hard 0 soft 0.81 temp 1 loss 4.33 helix 1.25 pae 0.15 i_pae 0.17 con 1.88 i_con 2.10 plddt 0.90 ptm 0.91 i_ptm 0.85 rg 2.07\n",
            "46 models [3] recycles 1 hard 0 soft 0.83 temp 1 loss 4.31 helix 1.14 pae 0.15 i_pae 0.17 con 1.81 i_con 2.13 plddt 0.90 ptm 0.90 i_ptm 0.83 rg 2.06\n",
            "47 models [3] recycles 1 hard 0 soft 0.85 temp 1 loss 4.52 helix 1.10 pae 0.16 i_pae 0.17 con 1.94 i_con 2.17 plddt 0.89 ptm 0.91 i_ptm 0.85 rg 2.13\n",
            "48 models [1] recycles 1 hard 0 soft 0.86 temp 1 loss 4.93 helix 1.08 pae 0.20 i_pae 0.22 con 2.01 i_con 2.53 plddt 0.84 ptm 0.89 i_ptm 0.74 rg 1.96\n",
            "49 models [1] recycles 1 hard 0 soft 0.88 temp 1 loss 5.21 helix 1.00 pae 0.24 i_pae 0.28 con 1.99 i_con 2.79 plddt 0.80 ptm 0.87 i_ptm 0.65 rg 1.90\n",
            "50 models [1] recycles 1 hard 0 soft 0.90 temp 1 loss 4.45 helix 1.10 pae 0.16 i_pae 0.17 con 1.81 i_con 2.25 plddt 0.89 ptm 0.90 i_ptm 0.82 rg 2.05\n",
            "Initial trajectory pLDDT good, continuing: 0.91\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [4] recycles 1 hard 0 soft 0.04 temp 1 loss 4.20 helix 1.20 pae 0.14 i_pae 0.15 con 1.82 i_con 2.04 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 2.08\n",
            "52 models [4] recycles 1 hard 0 soft 0.08 temp 1 loss 3.90 helix 1.23 pae 0.13 i_pae 0.14 con 1.64 i_con 1.93 plddt 0.93 ptm 0.91 i_ptm 0.87 rg 2.04\n",
            "53 models [1] recycles 1 hard 0 soft 0.12 temp 1 loss 3.88 helix 1.26 pae 0.13 i_pae 0.14 con 1.68 i_con 1.87 plddt 0.92 ptm 0.91 i_ptm 0.87 rg 2.06\n",
            "54 models [4] recycles 1 hard 0 soft 0.16 temp 1 loss 3.68 helix 1.27 pae 0.12 i_pae 0.13 con 1.63 i_con 1.73 plddt 0.94 ptm 0.92 i_ptm 0.89 rg 2.10\n",
            "55 models [3] recycles 1 hard 0 soft 0.20 temp 1 loss 3.97 helix 1.19 pae 0.14 i_pae 0.15 con 1.69 i_con 1.94 plddt 0.92 ptm 0.91 i_ptm 0.86 rg 2.05\n",
            "56 models [1] recycles 1 hard 0 soft 0.24 temp 1 loss 3.63 helix 1.36 pae 0.12 i_pae 0.13 con 1.58 i_con 1.78 plddt 0.94 ptm 0.92 i_ptm 0.88 rg 2.01\n",
            "57 models [4] recycles 1 hard 0 soft 0.28 temp 1 loss 3.87 helix 1.34 pae 0.14 i_pae 0.15 con 1.59 i_con 1.98 plddt 0.92 ptm 0.91 i_ptm 0.86 rg 2.05\n",
            "58 models [0] recycles 1 hard 0 soft 0.32 temp 1 loss 3.88 helix 1.38 pae 0.14 i_pae 0.15 con 1.66 i_con 1.93 plddt 0.92 ptm 0.91 i_ptm 0.86 rg 2.07\n",
            "59 models [4] recycles 1 hard 0 soft 0.36 temp 1 loss 3.70 helix 1.44 pae 0.13 i_pae 0.15 con 1.55 i_con 1.89 plddt 0.93 ptm 0.91 i_ptm 0.87 rg 2.02\n",
            "60 models [1] recycles 1 hard 0 soft 0.40 temp 1 loss 3.78 helix 1.40 pae 0.13 i_pae 0.14 con 1.63 i_con 1.87 plddt 0.93 ptm 0.92 i_ptm 0.88 rg 2.06\n",
            "61 models [4] recycles 1 hard 0 soft 0.44 temp 1 loss 3.67 helix 1.41 pae 0.13 i_pae 0.14 con 1.57 i_con 1.85 plddt 0.93 ptm 0.91 i_ptm 0.87 rg 1.99\n",
            "62 models [4] recycles 1 hard 0 soft 0.48 temp 1 loss 3.91 helix 1.38 pae 0.14 i_pae 0.15 con 1.62 i_con 2.00 plddt 0.92 ptm 0.91 i_ptm 0.85 rg 2.06\n",
            "63 models [2] recycles 1 hard 0 soft 0.52 temp 1 loss 3.94 helix 1.33 pae 0.14 i_pae 0.16 con 1.69 i_con 1.97 plddt 0.92 ptm 0.90 i_ptm 0.86 rg 1.99\n",
            "64 models [2] recycles 1 hard 0 soft 0.56 temp 1 loss 3.90 helix 1.32 pae 0.14 i_pae 0.15 con 1.70 i_con 1.91 plddt 0.92 ptm 0.91 i_ptm 0.87 rg 2.01\n",
            "65 models [4] recycles 1 hard 0 soft 0.60 temp 1 loss 3.79 helix 1.15 pae 0.13 i_pae 0.14 con 1.58 i_con 1.88 plddt 0.93 ptm 0.92 i_ptm 0.87 rg 2.01\n",
            "66 models [2] recycles 1 hard 0 soft 0.64 temp 1 loss 3.72 helix 1.31 pae 0.13 i_pae 0.14 con 1.64 i_con 1.80 plddt 0.94 ptm 0.92 i_ptm 0.88 rg 1.98\n",
            "67 models [2] recycles 1 hard 0 soft 0.68 temp 1 loss 3.99 helix 1.18 pae 0.14 i_pae 0.15 con 1.68 i_con 1.94 plddt 0.93 ptm 0.91 i_ptm 0.87 rg 2.12\n",
            "68 models [0] recycles 1 hard 0 soft 0.72 temp 1 loss 3.77 helix 1.30 pae 0.13 i_pae 0.15 con 1.59 i_con 1.87 plddt 0.93 ptm 0.91 i_ptm 0.87 rg 2.05\n",
            "69 models [1] recycles 1 hard 0 soft 0.76 temp 1 loss 3.87 helix 1.28 pae 0.13 i_pae 0.15 con 1.62 i_con 1.93 plddt 0.92 ptm 0.91 i_ptm 0.86 rg 2.07\n",
            "70 models [3] recycles 1 hard 0 soft 0.80 temp 1 loss 4.06 helix 1.15 pae 0.14 i_pae 0.15 con 1.68 i_con 2.00 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 2.13\n",
            "71 models [2] recycles 1 hard 0 soft 0.84 temp 1 loss 4.00 helix 1.21 pae 0.14 i_pae 0.15 con 1.67 i_con 1.99 plddt 0.92 ptm 0.91 i_ptm 0.86 rg 2.05\n",
            "72 models [0] recycles 1 hard 0 soft 0.88 temp 1 loss 4.00 helix 1.29 pae 0.14 i_pae 0.15 con 1.70 i_con 1.96 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 2.11\n",
            "73 models [1] recycles 1 hard 0 soft 0.92 temp 1 loss 4.13 helix 1.21 pae 0.14 i_pae 0.15 con 1.74 i_con 2.04 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 2.06\n",
            "74 models [0] recycles 1 hard 0 soft 0.96 temp 1 loss 4.14 helix 1.40 pae 0.15 i_pae 0.16 con 1.71 i_con 2.12 plddt 0.90 ptm 0.91 i_ptm 0.84 rg 2.13\n",
            "75 models [3] recycles 1 hard 0 soft 1 temp 1 loss 7.92 helix 0.82 pae 0.58 i_pae 0.64 con 3.60 i_con 3.95 plddt 0.45 ptm 0.79 i_ptm 0.26 rg 0.71\n",
            "Optimised logit trajectory pLDDT: 0.94\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [2] recycles 1 hard 0 soft 1 temp 0.96 loss 7.89 helix 0.90 pae 0.57 i_pae 0.62 con 3.70 i_con 3.89 plddt 0.46 ptm 0.79 i_ptm 0.29 rg 0.62\n",
            "77 models [3] recycles 1 hard 0 soft 1 temp 0.91 loss 7.75 helix 0.83 pae 0.56 i_pae 0.61 con 3.54 i_con 3.87 plddt 0.46 ptm 0.79 i_ptm 0.28 rg 0.74\n",
            "78 models [0] recycles 1 hard 0 soft 1 temp 0.87 loss 7.01 helix 0.73 pae 0.47 i_pae 0.54 con 2.79 i_con 3.72 plddt 0.58 ptm 0.79 i_ptm 0.31 rg 1.35\n",
            "79 models [0] recycles 1 hard 0 soft 1 temp 0.83 loss 7.44 helix 0.78 pae 0.49 i_pae 0.55 con 3.24 i_con 3.76 plddt 0.54 ptm 0.79 i_ptm 0.32 rg 1.12\n",
            "80 models [2] recycles 1 hard 0 soft 1 temp 0.79 loss 7.64 helix 0.79 pae 0.54 i_pae 0.59 con 3.52 i_con 3.79 plddt 0.48 ptm 0.79 i_ptm 0.30 rg 0.69\n",
            "81 models [0] recycles 1 hard 0 soft 1 temp 0.75 loss 7.58 helix 0.82 pae 0.54 i_pae 0.61 con 3.22 i_con 3.91 plddt 0.53 ptm 0.79 i_ptm 0.27 rg 1.11\n",
            "82 models [4] recycles 1 hard 0 soft 1 temp 0.72 loss 7.45 helix 0.74 pae 0.51 i_pae 0.57 con 3.22 i_con 3.76 plddt 0.54 ptm 0.80 i_ptm 0.31 rg 1.15\n",
            "83 models [3] recycles 1 hard 0 soft 1 temp 0.68 loss 7.55 helix 0.78 pae 0.53 i_pae 0.60 con 3.31 i_con 3.87 plddt 0.52 ptm 0.79 i_ptm 0.30 rg 0.82\n",
            "84 models [3] recycles 1 hard 0 soft 1 temp 0.64 loss 7.52 helix 0.77 pae 0.54 i_pae 0.60 con 3.21 i_con 3.87 plddt 0.54 ptm 0.79 i_ptm 0.29 rg 1.03\n",
            "85 models [0] recycles 1 hard 0 soft 1 temp 0.61 loss 6.29 helix 0.79 pae 0.38 i_pae 0.45 con 2.26 i_con 3.48 plddt 0.69 ptm 0.81 i_ptm 0.40 rg 1.76\n",
            "86 models [2] recycles 1 hard 0 soft 1 temp 0.58 loss 7.23 helix 0.71 pae 0.47 i_pae 0.54 con 3.06 i_con 3.69 plddt 0.58 ptm 0.80 i_ptm 0.34 rg 1.26\n",
            "87 models [1] recycles 1 hard 0 soft 1 temp 0.54 loss 7.08 helix 0.66 pae 0.41 i_pae 0.45 con 3.05 i_con 3.50 plddt 0.62 ptm 0.82 i_ptm 0.44 rg 1.53\n",
            "88 models [4] recycles 1 hard 0 soft 1 temp 0.51 loss 6.99 helix 0.74 pae 0.46 i_pae 0.53 con 2.78 i_con 3.66 plddt 0.61 ptm 0.80 i_ptm 0.34 rg 1.55\n",
            "89 models [4] recycles 1 hard 0 soft 1 temp 0.48 loss 6.56 helix 0.73 pae 0.41 i_pae 0.48 con 2.43 i_con 3.57 plddt 0.68 ptm 0.81 i_ptm 0.38 rg 1.66\n",
            "90 models [0] recycles 1 hard 0 soft 1 temp 0.45 loss 6.30 helix 0.73 pae 0.40 i_pae 0.46 con 2.21 i_con 3.54 plddt 0.70 ptm 0.81 i_ptm 0.39 rg 1.69\n",
            "91 models [4] recycles 1 hard 0 soft 1 temp 0.42 loss 6.25 helix 0.79 pae 0.41 i_pae 0.48 con 2.17 i_con 3.52 plddt 0.70 ptm 0.81 i_ptm 0.38 rg 1.71\n",
            "92 models [0] recycles 1 hard 0 soft 1 temp 0.39 loss 5.89 helix 0.77 pae 0.33 i_pae 0.38 con 2.17 i_con 3.17 plddt 0.73 ptm 0.84 i_ptm 0.50 rg 1.83\n",
            "93 models [1] recycles 1 hard 0 soft 1 temp 0.37 loss 5.75 helix 0.79 pae 0.30 i_pae 0.35 con 1.96 i_con 3.23 plddt 0.77 ptm 0.84 i_ptm 0.52 rg 1.99\n",
            "94 models [3] recycles 1 hard 0 soft 1 temp 0.34 loss 5.85 helix 0.82 pae 0.35 i_pae 0.40 con 2.01 i_con 3.30 plddt 0.76 ptm 0.83 i_ptm 0.48 rg 1.84\n",
            "95 models [0] recycles 1 hard 0 soft 1 temp 0.32 loss 5.90 helix 0.82 pae 0.31 i_pae 0.36 con 2.15 i_con 3.24 plddt 0.75 ptm 0.84 i_ptm 0.51 rg 1.83\n",
            "96 models [4] recycles 1 hard 0 soft 1 temp 0.29 loss 6.47 helix 0.74 pae 0.43 i_pae 0.50 con 2.29 i_con 3.58 plddt 0.69 ptm 0.81 i_ptm 0.37 rg 1.81\n",
            "97 models [3] recycles 1 hard 0 soft 1 temp 0.27 loss 6.19 helix 0.75 pae 0.45 i_pae 0.53 con 1.97 i_con 3.60 plddt 0.71 ptm 0.80 i_ptm 0.33 rg 1.82\n",
            "98 models [4] recycles 1 hard 0 soft 1 temp 0.25 loss 6.15 helix 0.83 pae 0.45 i_pae 0.54 con 1.96 i_con 3.62 plddt 0.72 ptm 0.80 i_ptm 0.31 rg 1.78\n",
            "99 models [4] recycles 1 hard 0 soft 1 temp 0.23 loss 6.46 helix 0.74 pae 0.43 i_pae 0.50 con 2.30 i_con 3.58 plddt 0.69 ptm 0.80 i_ptm 0.35 rg 1.73\n",
            "100 models [2] recycles 1 hard 0 soft 1 temp 0.21 loss 6.48 helix 0.81 pae 0.45 i_pae 0.53 con 2.28 i_con 3.65 plddt 0.72 ptm 0.80 i_ptm 0.32 rg 1.66\n",
            "101 models [4] recycles 1 hard 0 soft 1 temp 0.19 loss 6.18 helix 0.80 pae 0.42 i_pae 0.50 con 2.07 i_con 3.53 plddt 0.71 ptm 0.81 i_ptm 0.34 rg 1.79\n",
            "102 models [1] recycles 1 hard 0 soft 1 temp 0.17 loss 6.07 helix 0.73 pae 0.33 i_pae 0.38 con 2.19 i_con 3.30 plddt 0.74 ptm 0.83 i_ptm 0.48 rg 1.92\n",
            "103 models [3] recycles 1 hard 0 soft 1 temp 0.15 loss 6.30 helix 0.77 pae 0.44 i_pae 0.51 con 2.11 i_con 3.60 plddt 0.70 ptm 0.81 i_ptm 0.35 rg 1.77\n",
            "104 models [4] recycles 1 hard 0 soft 1 temp 0.14 loss 5.61 helix 0.78 pae 0.28 i_pae 0.33 con 2.08 i_con 2.98 plddt 0.77 ptm 0.86 i_ptm 0.61 rg 1.97\n",
            "105 models [3] recycles 1 hard 0 soft 1 temp 0.12 loss 6.13 helix 0.78 pae 0.43 i_pae 0.51 con 1.96 i_con 3.57 plddt 0.72 ptm 0.80 i_ptm 0.33 rg 1.80\n",
            "106 models [4] recycles 1 hard 0 soft 1 temp 0.11 loss 6.43 helix 0.76 pae 0.42 i_pae 0.50 con 2.28 i_con 3.57 plddt 0.69 ptm 0.81 i_ptm 0.36 rg 1.74\n",
            "107 models [2] recycles 1 hard 0 soft 1 temp 0.09 loss 6.83 helix 0.74 pae 0.42 i_pae 0.49 con 2.72 i_con 3.55 plddt 0.67 ptm 0.82 i_ptm 0.40 rg 1.66\n",
            "108 models [0] recycles 1 hard 0 soft 1 temp 0.08 loss 6.09 helix 0.80 pae 0.32 i_pae 0.37 con 2.30 i_con 3.26 plddt 0.73 ptm 0.83 i_ptm 0.50 rg 1.85\n",
            "109 models [0] recycles 1 hard 0 soft 1 temp 0.07 loss 6.10 helix 0.77 pae 0.33 i_pae 0.38 con 2.27 i_con 3.27 plddt 0.74 ptm 0.83 i_ptm 0.49 rg 1.89\n",
            "110 models [2] recycles 1 hard 0 soft 1 temp 0.06 loss 7.03 helix 0.72 pae 0.45 i_pae 0.52 con 2.81 i_con 3.63 plddt 0.64 ptm 0.80 i_ptm 0.35 rg 1.68\n",
            "111 models [2] recycles 1 hard 0 soft 1 temp 0.05 loss 6.70 helix 0.76 pae 0.45 i_pae 0.52 con 2.51 i_con 3.65 plddt 0.69 ptm 0.80 i_ptm 0.34 rg 1.58\n",
            "112 models [1] recycles 1 hard 0 soft 1 temp 0.04 loss 6.24 helix 0.71 pae 0.32 i_pae 0.37 con 2.39 i_con 3.29 plddt 0.74 ptm 0.84 i_ptm 0.50 rg 1.83\n",
            "113 models [0] recycles 1 hard 0 soft 1 temp 0.03 loss 6.03 helix 0.79 pae 0.32 i_pae 0.38 con 2.21 i_con 3.28 plddt 0.74 ptm 0.83 i_ptm 0.49 rg 1.83\n",
            "114 models [4] recycles 1 hard 0 soft 1 temp 0.03 loss 7.01 helix 0.70 pae 0.47 i_pae 0.55 con 2.76 i_con 3.69 plddt 0.61 ptm 0.80 i_ptm 0.33 rg 1.49\n",
            "115 models [2] recycles 1 hard 0 soft 1 temp 0.02 loss 6.31 helix 0.77 pae 0.42 i_pae 0.49 con 2.24 i_con 3.51 plddt 0.72 ptm 0.81 i_ptm 0.39 rg 1.72\n",
            "116 models [0] recycles 1 hard 0 soft 1 temp 0.02 loss 6.40 helix 0.72 pae 0.37 i_pae 0.43 con 2.38 i_con 3.47 plddt 0.71 ptm 0.82 i_ptm 0.43 rg 1.71\n",
            "117 models [3] recycles 1 hard 0 soft 1 temp 0.01 loss 6.65 helix 0.74 pae 0.47 i_pae 0.55 con 2.33 i_con 3.71 plddt 0.67 ptm 0.80 i_ptm 0.31 rg 1.75\n",
            "118 models [1] recycles 1 hard 0 soft 1 temp 0.01 loss 6.15 helix 0.72 pae 0.36 i_pae 0.42 con 2.17 i_con 3.41 plddt 0.74 ptm 0.82 i_ptm 0.43 rg 1.83\n",
            "119 models [4] recycles 1 hard 0 soft 1 temp 0.01 loss 6.74 helix 0.72 pae 0.46 i_pae 0.54 con 2.53 i_con 3.65 plddt 0.67 ptm 0.80 i_ptm 0.32 rg 1.56\n",
            "120 models [1] recycles 1 hard 0 soft 1 temp 0.01 loss 6.20 helix 0.70 pae 0.31 i_pae 0.36 con 2.43 i_con 3.22 plddt 0.74 ptm 0.85 i_ptm 0.54 rg 1.85\n",
            "Softmax trajectory pLDDT good, continuing: 0.77\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 6.48 helix 0.72 pae 0.36 i_pae 0.42 con 2.46 i_con 3.45 plddt 0.65 ptm 0.83 i_ptm 0.44 rg 1.79\n",
            "122 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 6.27 helix 0.76 pae 0.45 i_pae 0.53 con 1.96 i_con 3.69 plddt 0.66 ptm 0.80 i_ptm 0.32 rg 1.83\n",
            "123 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 6.60 helix 0.69 pae 0.46 i_pae 0.55 con 2.23 i_con 3.75 plddt 0.63 ptm 0.80 i_ptm 0.31 rg 1.70\n",
            "124 models [2] recycles 1 hard 1 soft 1 temp 0.01 loss 6.51 helix 0.78 pae 0.42 i_pae 0.49 con 2.37 i_con 3.59 plddt 0.66 ptm 0.81 i_ptm 0.37 rg 1.68\n",
            "125 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 6.27 helix 0.76 pae 0.45 i_pae 0.53 con 1.96 i_con 3.69 plddt 0.66 ptm 0.80 i_ptm 0.32 rg 1.83\n",
            "One-hot trajectory pLDDT good, continuing: 0.66\n",
            "Stage 4: PSSM Semigreedy Optimisation\n",
            "Running semigreedy optimization...\n",
            "126 models [3] recycles 1 hard 1 soft 0 temp 1 loss 5.97 helix 0.76 pae 0.37 i_pae 0.44 con 1.96 i_con 3.42 plddt 0.70 ptm 0.83 i_ptm 0.44 rg 1.89\n",
            "127 models [2] recycles 1 hard 1 soft 0 temp 1 loss 6.45 helix 0.75 pae 0.43 i_pae 0.50 con 2.27 i_con 3.60 plddt 0.66 ptm 0.81 i_ptm 0.36 rg 1.72\n",
            "128 models [1] recycles 1 hard 1 soft 0 temp 1 loss 5.56 helix 0.78 pae 0.27 i_pae 0.31 con 1.95 i_con 3.05 plddt 0.75 ptm 0.86 i_ptm 0.58 rg 2.04\n",
            "129 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.05 helix 0.70 pae 0.32 i_pae 0.37 con 2.18 i_con 3.27 plddt 0.70 ptm 0.84 i_ptm 0.51 rg 1.98\n",
            "130 models [1] recycles 1 hard 1 soft 0 temp 1 loss 5.89 helix 0.73 pae 0.25 i_pae 0.27 con 2.44 i_con 2.87 plddt 0.74 ptm 0.88 i_ptm 0.68 rg 2.08\n",
            "131 models [0] recycles 1 hard 1 soft 0 temp 1 loss 5.71 helix 0.74 pae 0.24 i_pae 0.26 con 2.32 i_con 2.85 plddt 0.75 ptm 0.88 i_ptm 0.68 rg 2.00\n",
            "132 models [4] recycles 1 hard 1 soft 0 temp 1 loss 6.59 helix 0.67 pae 0.31 i_pae 0.34 con 2.88 i_con 3.12 plddt 0.65 ptm 0.86 i_ptm 0.59 rg 1.94\n",
            "133 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.13 helix 0.69 pae 0.27 i_pae 0.30 con 2.53 i_con 3.02 plddt 0.71 ptm 0.87 i_ptm 0.63 rg 1.98\n",
            "134 models [0] recycles 1 hard 1 soft 0 temp 1 loss 5.91 helix 0.71 pae 0.24 i_pae 0.26 con 2.53 i_con 2.83 plddt 0.73 ptm 0.88 i_ptm 0.70 rg 2.01\n",
            "135 models [2] recycles 1 hard 1 soft 0 temp 1 loss 6.60 helix 0.70 pae 0.33 i_pae 0.36 con 2.88 i_con 3.14 plddt 0.66 ptm 0.86 i_ptm 0.59 rg 1.87\n",
            "136 models [1] recycles 1 hard 1 soft 0 temp 1 loss 6.11 helix 0.69 pae 0.25 i_pae 0.27 con 2.68 i_con 2.85 plddt 0.72 ptm 0.89 i_ptm 0.70 rg 2.05\n",
            "137 models [1] recycles 1 hard 1 soft 0 temp 1 loss 5.93 helix 0.71 pae 0.24 i_pae 0.26 con 2.60 i_con 2.76 plddt 0.73 ptm 0.89 i_ptm 0.73 rg 2.09\n",
            "138 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.36 helix 0.69 pae 0.30 i_pae 0.33 con 2.67 i_con 3.11 plddt 0.67 ptm 0.86 i_ptm 0.59 rg 1.93\n",
            "139 models [4] recycles 1 hard 1 soft 0 temp 1 loss 6.71 helix 0.68 pae 0.34 i_pae 0.38 con 2.90 i_con 3.23 plddt 0.63 ptm 0.85 i_ptm 0.54 rg 1.81\n",
            "140 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.79 helix 0.67 pae 0.34 i_pae 0.38 con 2.96 i_con 3.28 plddt 0.61 ptm 0.84 i_ptm 0.52 rg 1.72\n",
            "Trajectory successful, final pLDDT: 0.75\n",
            "Starting trajectory took: 0 hours, 5 minutes, 34 seconds\n",
            "\n",
            "Fixing interface residues: B2,B4,B5,B8,B12,B15,B16,B19,B20,B22,B23,B24,B27,B28,B29,B32,B33,B36,B37,B40,B41,B44,B47,B48\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s615093_mpnn1, skipping interface scoring\n",
            "No accepted MPNN designs found for this trajectory.\n",
            "Design and validation of trajectory 6ARU_l48_s615093 took: 0 hours, 1 minutes, 23 seconds\n",
            "Starting trajectory: 6ARU_l48_s434951\n",
            "Stage 1: Test Logits\n",
            "1 models [2] recycles 1 hard 0 soft 0.02 temp 1 loss 10.08 helix 1.40 pae 0.75 i_pae 0.77 con 4.57 i_con 4.18 plddt 0.29 ptm 0.78 i_ptm 0.17 rg 4.20\n",
            "2 models [2] recycles 1 hard 0 soft 0.04 temp 1 loss 10.79 helix 0.91 pae 0.66 i_pae 0.69 con 4.57 i_con 4.15 plddt 0.46 ptm 0.79 i_ptm 0.24 rg 6.38\n",
            "3 models [2] recycles 1 hard 0 soft 0.05 temp 1 loss 9.17 helix 1.11 pae 0.66 i_pae 0.68 con 4.46 i_con 4.08 plddt 0.37 ptm 0.79 i_ptm 0.25 rg 1.78\n",
            "4 models [3] recycles 1 hard 0 soft 0.07 temp 1 loss 9.25 helix 1.32 pae 0.69 i_pae 0.72 con 4.36 i_con 4.11 plddt 0.31 ptm 0.78 i_ptm 0.21 rg 2.42\n",
            "5 models [4] recycles 1 hard 0 soft 0.09 temp 1 loss 8.85 helix 0.62 pae 0.65 i_pae 0.70 con 4.10 i_con 4.18 plddt 0.41 ptm 0.78 i_ptm 0.21 rg 1.08\n",
            "6 models [2] recycles 1 hard 0 soft 0.11 temp 1 loss 8.65 helix 0.73 pae 0.62 i_pae 0.66 con 4.18 i_con 4.07 plddt 0.44 ptm 0.79 i_ptm 0.26 rg 0.70\n",
            "7 models [2] recycles 1 hard 0 soft 0.13 temp 1 loss 8.06 helix 1.00 pae 0.66 i_pae 0.70 con 4.03 i_con 4.12 plddt 0.36 ptm 0.78 i_ptm 0.22 rg -0.74\n",
            "8 models [3] recycles 1 hard 0 soft 0.14 temp 1 loss 8.20 helix 1.23 pae 0.63 i_pae 0.67 con 3.96 i_con 4.00 plddt 0.36 ptm 0.78 i_ptm 0.24 rg 0.61\n",
            "9 models [4] recycles 1 hard 0 soft 0.16 temp 1 loss 7.78 helix 1.02 pae 0.62 i_pae 0.67 con 3.68 i_con 3.99 plddt 0.37 ptm 0.78 i_ptm 0.23 rg -0.01\n",
            "10 models [0] recycles 1 hard 0 soft 0.18 temp 1 loss 7.95 helix 0.98 pae 0.60 i_pae 0.65 con 3.73 i_con 3.97 plddt 0.42 ptm 0.78 i_ptm 0.25 rg 0.48\n",
            "11 models [0] recycles 1 hard 0 soft 0.20 temp 1 loss 7.53 helix 0.94 pae 0.49 i_pae 0.54 con 3.38 i_con 3.69 plddt 0.53 ptm 0.80 i_ptm 0.34 rg 1.38\n",
            "12 models [4] recycles 1 hard 0 soft 0.22 temp 1 loss 7.29 helix 0.89 pae 0.56 i_pae 0.62 con 3.28 i_con 3.82 plddt 0.50 ptm 0.78 i_ptm 0.26 rg 0.32\n",
            "13 models [2] recycles 1 hard 0 soft 0.23 temp 1 loss 7.58 helix 0.99 pae 0.57 i_pae 0.63 con 3.43 i_con 3.92 plddt 0.49 ptm 0.78 i_ptm 0.25 rg 0.48\n",
            "14 models [3] recycles 1 hard 0 soft 0.25 temp 1 loss 7.59 helix 0.97 pae 0.56 i_pae 0.62 con 3.44 i_con 3.89 plddt 0.47 ptm 0.79 i_ptm 0.27 rg 0.57\n",
            "15 models [1] recycles 1 hard 0 soft 0.27 temp 1 loss 7.39 helix 1.16 pae 0.50 i_pae 0.56 con 3.20 i_con 3.84 plddt 0.56 ptm 0.80 i_ptm 0.31 rg 1.23\n",
            "16 models [2] recycles 1 hard 0 soft 0.29 temp 1 loss 7.39 helix 1.13 pae 0.53 i_pae 0.60 con 3.28 i_con 3.83 plddt 0.53 ptm 0.79 i_ptm 0.29 rg 0.91\n",
            "17 models [3] recycles 1 hard 0 soft 0.31 temp 1 loss 7.12 helix 1.08 pae 0.46 i_pae 0.51 con 3.23 i_con 3.58 plddt 0.56 ptm 0.82 i_ptm 0.38 rg 1.11\n",
            "18 models [4] recycles 1 hard 0 soft 0.32 temp 1 loss 4.95 helix 1.29 pae 0.18 i_pae 0.20 con 2.24 i_con 2.39 plddt 0.85 ptm 0.90 i_ptm 0.79 rg 1.98\n",
            "19 models [2] recycles 1 hard 0 soft 0.34 temp 1 loss 4.96 helix 1.33 pae 0.19 i_pae 0.21 con 2.23 i_con 2.41 plddt 0.84 ptm 0.89 i_ptm 0.79 rg 2.00\n",
            "20 models [3] recycles 1 hard 0 soft 0.36 temp 1 loss 4.92 helix 1.28 pae 0.18 i_pae 0.19 con 2.33 i_con 2.25 plddt 0.85 ptm 0.91 i_ptm 0.83 rg 2.03\n",
            "21 models [1] recycles 1 hard 0 soft 0.38 temp 1 loss 5.00 helix 1.31 pae 0.19 i_pae 0.21 con 2.25 i_con 2.46 plddt 0.83 ptm 0.90 i_ptm 0.78 rg 1.87\n",
            "22 models [3] recycles 1 hard 0 soft 0.40 temp 1 loss 7.04 helix 1.20 pae 0.45 i_pae 0.50 con 3.18 i_con 3.56 plddt 0.58 ptm 0.82 i_ptm 0.39 rg 1.19\n",
            "23 models [0] recycles 1 hard 0 soft 0.41 temp 1 loss 4.53 helix 1.27 pae 0.18 i_pae 0.20 con 1.96 i_con 2.28 plddt 0.85 ptm 0.90 i_ptm 0.80 rg 1.84\n",
            "24 models [4] recycles 1 hard 0 soft 0.43 temp 1 loss 4.66 helix 1.39 pae 0.19 i_pae 0.22 con 1.90 i_con 2.50 plddt 0.86 ptm 0.88 i_ptm 0.74 rg 1.82\n",
            "25 models [0] recycles 1 hard 0 soft 0.45 temp 1 loss 5.89 helix 1.19 pae 0.31 i_pae 0.34 con 2.64 i_con 3.07 plddt 0.70 ptm 0.85 i_ptm 0.57 rg 1.10\n",
            "26 models [4] recycles 1 hard 0 soft 0.47 temp 1 loss 4.49 helix 1.21 pae 0.18 i_pae 0.20 con 2.01 i_con 2.30 plddt 0.86 ptm 0.90 i_ptm 0.81 rg 1.46\n",
            "27 models [1] recycles 1 hard 0 soft 0.49 temp 1 loss 5.40 helix 1.24 pae 0.29 i_pae 0.33 con 2.24 i_con 3.01 plddt 0.77 ptm 0.86 i_ptm 0.59 rg 1.12\n",
            "28 models [4] recycles 1 hard 0 soft 0.50 temp 1 loss 4.54 helix 1.18 pae 0.18 i_pae 0.19 con 2.09 i_con 2.24 plddt 0.86 ptm 0.90 i_ptm 0.81 rg 1.48\n",
            "29 models [4] recycles 1 hard 0 soft 0.52 temp 1 loss 4.12 helix 1.29 pae 0.16 i_pae 0.18 con 1.86 i_con 2.11 plddt 0.89 ptm 0.91 i_ptm 0.83 rg 1.45\n",
            "30 models [0] recycles 1 hard 0 soft 0.54 temp 1 loss 4.04 helix 1.36 pae 0.16 i_pae 0.17 con 1.79 i_con 2.10 plddt 0.89 ptm 0.90 i_ptm 0.82 rg 1.52\n",
            "31 models [4] recycles 1 hard 0 soft 0.56 temp 1 loss 3.64 helix 1.52 pae 0.14 i_pae 0.15 con 1.59 i_con 1.97 plddt 0.92 ptm 0.91 i_ptm 0.85 rg 1.51\n",
            "32 models [2] recycles 1 hard 0 soft 0.58 temp 1 loss 4.99 helix 1.09 pae 0.22 i_pae 0.24 con 2.29 i_con 2.46 plddt 0.82 ptm 0.89 i_ptm 0.75 rg 1.42\n",
            "33 models [2] recycles 1 hard 0 soft 0.59 temp 1 loss 4.53 helix 1.32 pae 0.20 i_pae 0.22 con 1.91 i_con 2.44 plddt 0.87 ptm 0.88 i_ptm 0.75 rg 1.51\n",
            "34 models [0] recycles 1 hard 0 soft 0.61 temp 1 loss 3.92 helix 1.52 pae 0.16 i_pae 0.17 con 1.72 i_con 2.10 plddt 0.90 ptm 0.91 i_ptm 0.82 rg 1.54\n",
            "35 models [2] recycles 1 hard 0 soft 0.63 temp 1 loss 3.73 helix 1.51 pae 0.15 i_pae 0.16 con 1.71 i_con 1.96 plddt 0.92 ptm 0.91 i_ptm 0.85 rg 1.42\n",
            "36 models [1] recycles 1 hard 0 soft 0.65 temp 1 loss 3.93 helix 1.42 pae 0.16 i_pae 0.17 con 1.73 i_con 2.10 plddt 0.89 ptm 0.91 i_ptm 0.84 rg 1.41\n",
            "37 models [0] recycles 1 hard 0 soft 0.67 temp 1 loss 3.90 helix 1.50 pae 0.16 i_pae 0.18 con 1.68 i_con 2.13 plddt 0.89 ptm 0.90 i_ptm 0.80 rg 1.48\n",
            "38 models [2] recycles 1 hard 0 soft 0.68 temp 1 loss 3.91 helix 1.38 pae 0.16 i_pae 0.18 con 1.73 i_con 2.06 plddt 0.90 ptm 0.91 i_ptm 0.83 rg 1.42\n",
            "39 models [4] recycles 1 hard 0 soft 0.70 temp 1 loss 4.01 helix 1.33 pae 0.16 i_pae 0.18 con 1.73 i_con 2.11 plddt 0.89 ptm 0.90 i_ptm 0.82 rg 1.56\n",
            "40 models [3] recycles 1 hard 0 soft 0.72 temp 1 loss 3.97 helix 1.48 pae 0.17 i_pae 0.18 con 1.71 i_con 2.16 plddt 0.89 ptm 0.90 i_ptm 0.81 rg 1.46\n",
            "41 models [1] recycles 1 hard 0 soft 0.74 temp 1 loss 3.49 helix 1.59 pae 0.14 i_pae 0.15 con 1.60 i_con 1.86 plddt 0.92 ptm 0.91 i_ptm 0.86 rg 1.41\n",
            "42 models [0] recycles 1 hard 0 soft 0.76 temp 1 loss 6.63 helix 0.95 pae 0.41 i_pae 0.45 con 3.02 i_con 3.43 plddt 0.60 ptm 0.82 i_ptm 0.43 rg 0.62\n",
            "43 models [0] recycles 1 hard 0 soft 0.77 temp 1 loss 4.39 helix 1.15 pae 0.19 i_pae 0.20 con 2.00 i_con 2.24 plddt 0.83 ptm 0.90 i_ptm 0.80 rg 1.24\n",
            "44 models [1] recycles 1 hard 0 soft 0.79 temp 1 loss 4.46 helix 1.17 pae 0.19 i_pae 0.21 con 1.98 i_con 2.33 plddt 0.84 ptm 0.90 i_ptm 0.78 rg 1.24\n",
            "45 models [2] recycles 1 hard 0 soft 0.81 temp 1 loss 6.48 helix 0.99 pae 0.36 i_pae 0.39 con 3.10 i_con 3.14 plddt 0.67 ptm 0.84 i_ptm 0.54 rg 0.97\n",
            "46 models [1] recycles 1 hard 0 soft 0.83 temp 1 loss 6.40 helix 0.99 pae 0.35 i_pae 0.38 con 2.95 i_con 3.24 plddt 0.66 ptm 0.85 i_ptm 0.53 rg 0.93\n",
            "47 models [2] recycles 1 hard 0 soft 0.85 temp 1 loss 4.82 helix 1.08 pae 0.21 i_pae 0.23 con 2.22 i_con 2.43 plddt 0.83 ptm 0.88 i_ptm 0.77 rg 1.18\n",
            "48 models [4] recycles 1 hard 0 soft 0.86 temp 1 loss 4.16 helix 1.44 pae 0.17 i_pae 0.19 con 1.75 i_con 2.27 plddt 0.88 ptm 0.90 i_ptm 0.79 rg 1.52\n",
            "49 models [4] recycles 1 hard 0 soft 0.88 temp 1 loss 5.23 helix 1.26 pae 0.28 i_pae 0.32 con 2.12 i_con 2.87 plddt 0.80 ptm 0.86 i_ptm 0.60 rg 1.43\n",
            "50 models [1] recycles 1 hard 0 soft 0.90 temp 1 loss 4.74 helix 1.04 pae 0.22 i_pae 0.24 con 2.04 i_con 2.50 plddt 0.81 ptm 0.89 i_ptm 0.74 rg 1.20\n",
            "Initial trajectory pLDDT good, continuing: 0.92\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [3] recycles 1 hard 0 soft 0.04 temp 1 loss 4.53 helix 1.16 pae 0.19 i_pae 0.20 con 2.02 i_con 2.30 plddt 0.84 ptm 0.90 i_ptm 0.79 rg 1.45\n",
            "52 models [4] recycles 1 hard 0 soft 0.08 temp 1 loss 6.89 helix 0.90 pae 0.43 i_pae 0.47 con 3.23 i_con 3.40 plddt 0.58 ptm 0.82 i_ptm 0.43 rg 0.77\n",
            "53 models [2] recycles 1 hard 0 soft 0.12 temp 1 loss 3.64 helix 1.69 pae 0.14 i_pae 0.16 con 1.58 i_con 2.01 plddt 0.92 ptm 0.90 i_ptm 0.84 rg 1.57\n",
            "54 models [2] recycles 1 hard 0 soft 0.16 temp 1 loss 3.70 helix 1.55 pae 0.14 i_pae 0.15 con 1.67 i_con 1.93 plddt 0.93 ptm 0.91 i_ptm 0.85 rg 1.59\n",
            "55 models [3] recycles 1 hard 0 soft 0.20 temp 1 loss 3.51 helix 1.70 pae 0.14 i_pae 0.15 con 1.56 i_con 1.89 plddt 0.93 ptm 0.90 i_ptm 0.84 rg 1.58\n",
            "56 models [1] recycles 1 hard 0 soft 0.24 temp 1 loss 3.36 helix 1.67 pae 0.13 i_pae 0.14 con 1.54 i_con 1.81 plddt 0.93 ptm 0.92 i_ptm 0.87 rg 1.44\n",
            "57 models [0] recycles 1 hard 0 soft 0.28 temp 1 loss 3.44 helix 1.60 pae 0.14 i_pae 0.15 con 1.56 i_con 1.83 plddt 0.92 ptm 0.91 i_ptm 0.86 rg 1.52\n",
            "58 models [3] recycles 1 hard 0 soft 0.32 temp 1 loss 3.28 helix 1.74 pae 0.13 i_pae 0.14 con 1.47 i_con 1.78 plddt 0.94 ptm 0.92 i_ptm 0.87 rg 1.60\n",
            "59 models [0] recycles 1 hard 0 soft 0.36 temp 1 loss 3.25 helix 1.65 pae 0.13 i_pae 0.14 con 1.49 i_con 1.72 plddt 0.94 ptm 0.92 i_ptm 0.88 rg 1.52\n",
            "60 models [2] recycles 1 hard 0 soft 0.40 temp 1 loss 3.21 helix 1.74 pae 0.12 i_pae 0.14 con 1.48 i_con 1.71 plddt 0.95 ptm 0.92 i_ptm 0.88 rg 1.55\n",
            "61 models [0] recycles 1 hard 0 soft 0.44 temp 1 loss 4.28 helix 1.09 pae 0.18 i_pae 0.19 con 2.00 i_con 2.12 plddt 0.85 ptm 0.90 i_ptm 0.83 rg 1.25\n",
            "62 models [1] recycles 1 hard 0 soft 0.48 temp 1 loss 3.29 helix 1.68 pae 0.12 i_pae 0.14 con 1.51 i_con 1.75 plddt 0.94 ptm 0.92 i_ptm 0.87 rg 1.54\n",
            "63 models [4] recycles 1 hard 0 soft 0.52 temp 1 loss 3.26 helix 1.79 pae 0.13 i_pae 0.14 con 1.48 i_con 1.75 plddt 0.94 ptm 0.91 i_ptm 0.87 rg 1.61\n",
            "64 models [1] recycles 1 hard 0 soft 0.56 temp 1 loss 3.21 helix 1.74 pae 0.12 i_pae 0.13 con 1.46 i_con 1.72 plddt 0.94 ptm 0.92 i_ptm 0.89 rg 1.58\n",
            "65 models [4] recycles 1 hard 0 soft 0.60 temp 1 loss 3.17 helix 1.81 pae 0.12 i_pae 0.13 con 1.45 i_con 1.69 plddt 0.95 ptm 0.92 i_ptm 0.88 rg 1.63\n",
            "66 models [4] recycles 1 hard 0 soft 0.64 temp 1 loss 3.15 helix 1.91 pae 0.12 i_pae 0.13 con 1.45 i_con 1.71 plddt 0.95 ptm 0.91 i_ptm 0.88 rg 1.60\n",
            "67 models [2] recycles 1 hard 0 soft 0.68 temp 1 loss 3.30 helix 1.92 pae 0.13 i_pae 0.14 con 1.54 i_con 1.77 plddt 0.94 ptm 0.91 i_ptm 0.88 rg 1.63\n",
            "68 models [3] recycles 1 hard 0 soft 0.72 temp 1 loss 3.74 helix 1.72 pae 0.14 i_pae 0.15 con 1.71 i_con 1.96 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 1.67\n",
            "69 models [3] recycles 1 hard 0 soft 0.76 temp 1 loss 5.38 helix 1.14 pae 0.23 i_pae 0.25 con 2.54 i_con 2.62 plddt 0.76 ptm 0.88 i_ptm 0.72 rg 1.32\n",
            "70 models [4] recycles 1 hard 0 soft 0.80 temp 1 loss 3.88 helix 1.57 pae 0.16 i_pae 0.17 con 1.67 i_con 2.09 plddt 0.90 ptm 0.90 i_ptm 0.82 rg 1.59\n",
            "71 models [3] recycles 1 hard 0 soft 0.84 temp 1 loss 3.64 helix 1.58 pae 0.14 i_pae 0.16 con 1.58 i_con 2.01 plddt 0.91 ptm 0.91 i_ptm 0.84 rg 1.46\n",
            "72 models [1] recycles 1 hard 0 soft 0.88 temp 1 loss 3.57 helix 1.65 pae 0.14 i_pae 0.15 con 1.58 i_con 1.94 plddt 0.92 ptm 0.91 i_ptm 0.85 rg 1.54\n",
            "73 models [1] recycles 1 hard 0 soft 0.92 temp 1 loss 3.59 helix 1.64 pae 0.14 i_pae 0.15 con 1.60 i_con 1.93 plddt 0.92 ptm 0.91 i_ptm 0.86 rg 1.53\n",
            "74 models [0] recycles 1 hard 0 soft 0.96 temp 1 loss 3.70 helix 1.59 pae 0.15 i_pae 0.17 con 1.58 i_con 2.02 plddt 0.90 ptm 0.90 i_ptm 0.83 rg 1.59\n",
            "75 models [0] recycles 1 hard 0 soft 1 temp 1 loss 4.41 helix 1.06 pae 0.19 i_pae 0.20 con 1.94 i_con 2.20 plddt 0.82 ptm 0.90 i_ptm 0.80 rg 1.52\n",
            "Optimised logit trajectory pLDDT: 0.95\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [1] recycles 1 hard 0 soft 1 temp 0.96 loss 3.80 helix 1.52 pae 0.15 i_pae 0.17 con 1.65 i_con 2.04 plddt 0.90 ptm 0.91 i_ptm 0.83 rg 1.54\n",
            "77 models [1] recycles 1 hard 0 soft 1 temp 0.91 loss 5.04 helix 1.20 pae 0.22 i_pae 0.25 con 2.19 i_con 2.60 plddt 0.81 ptm 0.88 i_ptm 0.72 rg 1.55\n",
            "78 models [2] recycles 1 hard 0 soft 1 temp 0.87 loss 3.94 helix 1.46 pae 0.16 i_pae 0.17 con 1.71 i_con 2.10 plddt 0.90 ptm 0.90 i_ptm 0.82 rg 1.58\n",
            "79 models [3] recycles 1 hard 0 soft 1 temp 0.83 loss 4.15 helix 1.42 pae 0.17 i_pae 0.19 con 1.75 i_con 2.27 plddt 0.88 ptm 0.89 i_ptm 0.80 rg 1.50\n",
            "80 models [2] recycles 1 hard 0 soft 1 temp 0.79 loss 3.72 helix 1.59 pae 0.15 i_pae 0.16 con 1.65 i_con 1.98 plddt 0.92 ptm 0.91 i_ptm 0.85 rg 1.60\n",
            "81 models [4] recycles 1 hard 0 soft 1 temp 0.75 loss 3.61 helix 1.63 pae 0.14 i_pae 0.16 con 1.54 i_con 1.99 plddt 0.92 ptm 0.91 i_ptm 0.84 rg 1.61\n",
            "82 models [3] recycles 1 hard 0 soft 1 temp 0.72 loss 4.03 helix 1.60 pae 0.18 i_pae 0.20 con 1.65 i_con 2.29 plddt 0.88 ptm 0.89 i_ptm 0.76 rg 1.51\n",
            "83 models [3] recycles 1 hard 0 soft 1 temp 0.68 loss 3.67 helix 1.67 pae 0.15 i_pae 0.17 con 1.58 i_con 2.04 plddt 0.91 ptm 0.90 i_ptm 0.83 rg 1.53\n",
            "84 models [3] recycles 1 hard 0 soft 1 temp 0.64 loss 3.65 helix 1.63 pae 0.14 i_pae 0.15 con 1.65 i_con 1.93 plddt 0.92 ptm 0.91 i_ptm 0.85 rg 1.57\n",
            "85 models [3] recycles 1 hard 0 soft 1 temp 0.61 loss 4.30 helix 1.07 pae 0.19 i_pae 0.20 con 1.86 i_con 2.22 plddt 0.85 ptm 0.90 i_ptm 0.80 rg 1.39\n",
            "86 models [1] recycles 1 hard 0 soft 1 temp 0.58 loss 3.64 helix 1.59 pae 0.14 i_pae 0.16 con 1.55 i_con 2.01 plddt 0.92 ptm 0.91 i_ptm 0.84 rg 1.57\n",
            "87 models [1] recycles 1 hard 0 soft 1 temp 0.54 loss 3.63 helix 1.63 pae 0.15 i_pae 0.17 con 1.53 i_con 2.03 plddt 0.91 ptm 0.91 i_ptm 0.84 rg 1.55\n",
            "88 models [4] recycles 1 hard 0 soft 1 temp 0.51 loss 4.07 helix 1.57 pae 0.18 i_pae 0.20 con 1.67 i_con 2.28 plddt 0.89 ptm 0.89 i_ptm 0.76 rg 1.61\n",
            "89 models [0] recycles 1 hard 0 soft 1 temp 0.48 loss 3.79 helix 1.48 pae 0.15 i_pae 0.17 con 1.65 i_con 2.02 plddt 0.89 ptm 0.90 i_ptm 0.83 rg 1.54\n",
            "90 models [4] recycles 1 hard 0 soft 1 temp 0.45 loss 3.98 helix 1.56 pae 0.17 i_pae 0.19 con 1.66 i_con 2.22 plddt 0.89 ptm 0.89 i_ptm 0.78 rg 1.51\n",
            "91 models [0] recycles 1 hard 0 soft 1 temp 0.42 loss 3.70 helix 1.64 pae 0.15 i_pae 0.17 con 1.60 i_con 2.06 plddt 0.90 ptm 0.91 i_ptm 0.83 rg 1.46\n",
            "92 models [2] recycles 1 hard 0 soft 1 temp 0.39 loss 3.65 helix 1.67 pae 0.15 i_pae 0.16 con 1.62 i_con 1.98 plddt 0.92 ptm 0.90 i_ptm 0.84 rg 1.54\n",
            "93 models [4] recycles 1 hard 0 soft 1 temp 0.37 loss 3.81 helix 1.53 pae 0.16 i_pae 0.18 con 1.61 i_con 2.12 plddt 0.91 ptm 0.90 i_ptm 0.81 rg 1.47\n",
            "94 models [0] recycles 1 hard 0 soft 1 temp 0.34 loss 3.67 helix 1.57 pae 0.14 i_pae 0.16 con 1.62 i_con 1.96 plddt 0.91 ptm 0.91 i_ptm 0.85 rg 1.59\n",
            "95 models [1] recycles 1 hard 0 soft 1 temp 0.32 loss 3.39 helix 1.76 pae 0.14 i_pae 0.16 con 1.46 i_con 1.93 plddt 0.92 ptm 0.91 i_ptm 0.85 rg 1.49\n",
            "96 models [3] recycles 1 hard 0 soft 1 temp 0.29 loss 3.87 helix 1.65 pae 0.16 i_pae 0.18 con 1.65 i_con 2.17 plddt 0.90 ptm 0.90 i_ptm 0.80 rg 1.49\n",
            "97 models [4] recycles 1 hard 0 soft 1 temp 0.27 loss 5.77 helix 1.42 pae 0.49 i_pae 0.59 con 1.75 i_con 3.74 plddt 0.71 ptm 0.79 i_ptm 0.27 rg 1.31\n",
            "98 models [2] recycles 1 hard 0 soft 1 temp 0.25 loss 3.65 helix 1.63 pae 0.15 i_pae 0.17 con 1.56 i_con 2.03 plddt 0.91 ptm 0.90 i_ptm 0.84 rg 1.51\n",
            "99 models [1] recycles 1 hard 0 soft 1 temp 0.23 loss 3.76 helix 1.55 pae 0.15 i_pae 0.17 con 1.60 i_con 2.08 plddt 0.90 ptm 0.90 i_ptm 0.82 rg 1.51\n",
            "100 models [0] recycles 1 hard 0 soft 1 temp 0.21 loss 6.17 helix 1.04 pae 0.33 i_pae 0.36 con 2.84 i_con 3.07 plddt 0.66 ptm 0.84 i_ptm 0.55 rg 1.15\n",
            "101 models [4] recycles 1 hard 0 soft 1 temp 0.19 loss 3.95 helix 1.54 pae 0.17 i_pae 0.18 con 1.66 i_con 2.20 plddt 0.89 ptm 0.90 i_ptm 0.81 rg 1.51\n",
            "102 models [1] recycles 1 hard 0 soft 1 temp 0.17 loss 3.54 helix 1.65 pae 0.15 i_pae 0.16 con 1.52 i_con 1.98 plddt 0.91 ptm 0.91 i_ptm 0.84 rg 1.48\n",
            "103 models [0] recycles 1 hard 0 soft 1 temp 0.15 loss 3.61 helix 1.63 pae 0.15 i_pae 0.16 con 1.58 i_con 1.99 plddt 0.91 ptm 0.90 i_ptm 0.84 rg 1.49\n",
            "104 models [4] recycles 1 hard 0 soft 1 temp 0.14 loss 3.93 helix 1.54 pae 0.16 i_pae 0.18 con 1.69 i_con 2.16 plddt 0.89 ptm 0.90 i_ptm 0.81 rg 1.48\n",
            "105 models [1] recycles 1 hard 0 soft 1 temp 0.12 loss 4.08 helix 1.42 pae 0.18 i_pae 0.20 con 1.68 i_con 2.33 plddt 0.86 ptm 0.90 i_ptm 0.78 rg 1.28\n",
            "106 models [1] recycles 1 hard 0 soft 1 temp 0.11 loss 3.99 helix 1.37 pae 0.16 i_pae 0.17 con 1.74 i_con 2.12 plddt 0.88 ptm 0.90 i_ptm 0.83 rg 1.48\n",
            "107 models [3] recycles 1 hard 0 soft 1 temp 0.09 loss 7.83 helix 0.97 pae 0.60 i_pae 0.68 con 3.31 i_con 4.14 plddt 0.52 ptm 0.78 i_ptm 0.24 rg 0.94\n",
            "108 models [1] recycles 1 hard 0 soft 1 temp 0.08 loss 3.58 helix 1.75 pae 0.15 i_pae 0.16 con 1.55 i_con 2.00 plddt 0.91 ptm 0.91 i_ptm 0.84 rg 1.52\n",
            "109 models [3] recycles 1 hard 0 soft 1 temp 0.07 loss 8.11 helix 0.96 pae 0.63 i_pae 0.70 con 3.48 i_con 4.20 plddt 0.49 ptm 0.78 i_ptm 0.22 rg 1.02\n",
            "110 models [0] recycles 1 hard 0 soft 1 temp 0.06 loss 3.66 helix 1.54 pae 0.15 i_pae 0.17 con 1.57 i_con 2.01 plddt 0.90 ptm 0.90 i_ptm 0.84 rg 1.46\n",
            "111 models [1] recycles 1 hard 0 soft 1 temp 0.05 loss 4.32 helix 1.13 pae 0.19 i_pae 0.20 con 1.84 i_con 2.28 plddt 0.85 ptm 0.90 i_ptm 0.79 rg 1.38\n",
            "112 models [0] recycles 1 hard 0 soft 1 temp 0.04 loss 6.85 helix 1.04 pae 0.41 i_pae 0.44 con 3.20 i_con 3.37 plddt 0.59 ptm 0.83 i_ptm 0.47 rg 1.05\n",
            "113 models [1] recycles 1 hard 0 soft 1 temp 0.03 loss 3.94 helix 1.53 pae 0.16 i_pae 0.18 con 1.71 i_con 2.14 plddt 0.88 ptm 0.90 i_ptm 0.82 rg 1.46\n",
            "114 models [4] recycles 1 hard 0 soft 1 temp 0.03 loss 4.05 helix 1.47 pae 0.17 i_pae 0.19 con 1.73 i_con 2.21 plddt 0.88 ptm 0.89 i_ptm 0.80 rg 1.47\n",
            "115 models [3] recycles 1 hard 0 soft 1 temp 0.02 loss 7.54 helix 1.01 pae 0.65 i_pae 0.75 con 2.89 i_con 4.35 plddt 0.56 ptm 0.77 i_ptm 0.18 rg 0.62\n",
            "116 models [1] recycles 1 hard 0 soft 1 temp 0.02 loss 3.87 helix 1.56 pae 0.16 i_pae 0.18 con 1.65 i_con 2.16 plddt 0.89 ptm 0.90 i_ptm 0.81 rg 1.43\n",
            "117 models [4] recycles 1 hard 0 soft 1 temp 0.01 loss 3.89 helix 1.56 pae 0.16 i_pae 0.18 con 1.65 i_con 2.15 plddt 0.90 ptm 0.90 i_ptm 0.81 rg 1.51\n",
            "118 models [0] recycles 1 hard 0 soft 1 temp 0.01 loss 3.99 helix 1.56 pae 0.17 i_pae 0.19 con 1.65 i_con 2.28 plddt 0.87 ptm 0.89 i_ptm 0.79 rg 1.39\n",
            "119 models [0] recycles 1 hard 0 soft 1 temp 0.01 loss 6.73 helix 1.12 pae 0.53 i_pae 0.61 con 2.44 i_con 3.98 plddt 0.63 ptm 0.78 i_ptm 0.26 rg 1.02\n",
            "120 models [0] recycles 1 hard 0 soft 1 temp 0.01 loss 4.48 helix 1.34 pae 0.22 i_pae 0.25 con 1.75 i_con 2.60 plddt 0.83 ptm 0.88 i_ptm 0.71 rg 1.33\n",
            "Softmax trajectory pLDDT good, continuing: 0.92\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 3.52 helix 1.59 pae 0.13 i_pae 0.15 con 1.55 i_con 1.91 plddt 0.91 ptm 0.91 i_ptm 0.86 rg 1.52\n",
            "122 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 3.42 helix 1.71 pae 0.14 i_pae 0.15 con 1.49 i_con 1.91 plddt 0.91 ptm 0.91 i_ptm 0.85 rg 1.52\n",
            "123 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 3.44 helix 1.67 pae 0.13 i_pae 0.14 con 1.52 i_con 1.89 plddt 0.92 ptm 0.92 i_ptm 0.86 rg 1.50\n",
            "124 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 4.26 helix 1.38 pae 0.17 i_pae 0.19 con 1.89 i_con 2.23 plddt 0.84 ptm 0.90 i_ptm 0.80 rg 1.47\n",
            "125 models [3] recycles 1 hard 1 soft 1 temp 0.01 loss 5.59 helix 1.47 pae 0.44 i_pae 0.52 con 1.72 i_con 3.66 plddt 0.71 ptm 0.81 i_ptm 0.35 rg 1.19\n",
            "One-hot trajectory pLDDT good, continuing: 0.91\n",
            "Stage 4: PSSM Semigreedy Optimisation\n",
            "Running semigreedy optimization...\n",
            "126 models [2] recycles 1 hard 1 soft 0 temp 1 loss 6.17 helix 1.29 pae 0.50 i_pae 0.59 con 1.96 i_con 3.90 plddt 0.68 ptm 0.79 i_ptm 0.29 rg 1.23\n",
            "127 models [0] recycles 1 hard 1 soft 0 temp 1 loss 3.93 helix 1.45 pae 0.16 i_pae 0.17 con 1.73 i_con 2.09 plddt 0.87 ptm 0.91 i_ptm 0.83 rg 1.46\n",
            "128 models [2] recycles 1 hard 1 soft 0 temp 1 loss 6.65 helix 1.24 pae 0.63 i_pae 0.75 con 1.98 i_con 4.30 plddt 0.59 ptm 0.77 i_ptm 0.17 rg 1.11\n",
            "129 models [1] recycles 1 hard 1 soft 0 temp 1 loss 4.12 helix 1.42 pae 0.17 i_pae 0.19 con 1.77 i_con 2.22 plddt 0.85 ptm 0.91 i_ptm 0.81 rg 1.48\n",
            "130 models [2] recycles 1 hard 1 soft 0 temp 1 loss 4.11 helix 1.25 pae 0.17 i_pae 0.19 con 1.79 i_con 2.14 plddt 0.86 ptm 0.91 i_ptm 0.83 rg 1.48\n",
            "131 models [3] recycles 1 hard 1 soft 0 temp 1 loss 4.24 helix 1.20 pae 0.19 i_pae 0.20 con 1.78 i_con 2.24 plddt 0.85 ptm 0.90 i_ptm 0.80 rg 1.51\n",
            "132 models [4] recycles 1 hard 1 soft 0 temp 1 loss 4.45 helix 1.22 pae 0.20 i_pae 0.21 con 1.98 i_con 2.22 plddt 0.81 ptm 0.91 i_ptm 0.82 rg 1.62\n",
            "133 models [0] recycles 1 hard 1 soft 0 temp 1 loss 4.44 helix 1.02 pae 0.20 i_pae 0.21 con 1.96 i_con 2.25 plddt 0.81 ptm 0.90 i_ptm 0.81 rg 1.35\n",
            "134 models [1] recycles 1 hard 1 soft 0 temp 1 loss 4.36 helix 1.10 pae 0.19 i_pae 0.21 con 1.88 i_con 2.32 plddt 0.82 ptm 0.90 i_ptm 0.80 rg 1.25\n",
            "135 models [0] recycles 1 hard 1 soft 0 temp 1 loss 4.53 helix 1.07 pae 0.20 i_pae 0.22 con 2.00 i_con 2.34 plddt 0.80 ptm 0.90 i_ptm 0.79 rg 1.25\n",
            "136 models [0] recycles 1 hard 1 soft 0 temp 1 loss 4.29 helix 1.06 pae 0.18 i_pae 0.20 con 1.87 i_con 2.24 plddt 0.82 ptm 0.90 i_ptm 0.81 rg 1.24\n",
            "137 models [1] recycles 1 hard 1 soft 0 temp 1 loss 4.28 helix 1.02 pae 0.18 i_pae 0.19 con 1.89 i_con 2.19 plddt 0.84 ptm 0.91 i_ptm 0.83 rg 1.30\n",
            "138 models [1] recycles 1 hard 1 soft 0 temp 1 loss 4.41 helix 1.02 pae 0.18 i_pae 0.19 con 2.01 i_con 2.17 plddt 0.83 ptm 0.91 i_ptm 0.83 rg 1.43\n",
            "139 models [1] recycles 1 hard 1 soft 0 temp 1 loss 4.59 helix 1.03 pae 0.19 i_pae 0.20 con 2.08 i_con 2.26 plddt 0.81 ptm 0.91 i_ptm 0.81 rg 1.42\n",
            "140 models [0] recycles 1 hard 1 soft 0 temp 1 loss 4.29 helix 1.04 pae 0.18 i_pae 0.19 con 1.90 i_con 2.17 plddt 0.83 ptm 0.91 i_ptm 0.82 rg 1.39\n",
            "Trajectory successful, final pLDDT: 0.87\n",
            "Starting trajectory took: 0 hours, 5 minutes, 39 seconds\n",
            "\n",
            "Fixing interface residues: B3,B4,B5,B8,B9,B12,B13,B16,B26,B27,B29,B31,B32,B34,B35,B39,B42,B43,B46\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s434951_mpnn1, skipping interface scoring\n",
            "No accepted MPNN designs found for this trajectory.\n",
            "Design and validation of trajectory 6ARU_l48_s434951 took: 0 hours, 1 minutes, 23 seconds\n",
            "Starting trajectory: 6ARU_l48_s782540\n",
            "Stage 1: Test Logits\n",
            "1 models [0] recycles 1 hard 0 soft 0.02 temp 1 loss 10.16 helix 1.80 pae 0.78 i_pae 0.81 con 4.69 i_con 4.40 plddt 0.28 ptm 0.77 i_ptm 0.14 rg 3.67\n",
            "2 models [1] recycles 1 hard 0 soft 0.04 temp 1 loss 10.48 helix 0.74 pae 0.66 i_pae 0.69 con 4.69 i_con 4.23 plddt 0.44 ptm 0.79 i_ptm 0.23 rg 4.51\n",
            "3 models [2] recycles 1 hard 0 soft 0.05 temp 1 loss 9.17 helix 1.57 pae 0.70 i_pae 0.72 con 4.38 i_con 4.08 plddt 0.28 ptm 0.78 i_ptm 0.22 rg 2.40\n",
            "4 models [2] recycles 1 hard 0 soft 0.07 temp 1 loss 9.30 helix 1.29 pae 0.68 i_pae 0.70 con 4.36 i_con 4.06 plddt 0.30 ptm 0.78 i_ptm 0.23 rg 2.73\n",
            "5 models [4] recycles 1 hard 0 soft 0.09 temp 1 loss 8.31 helix 1.14 pae 0.67 i_pae 0.70 con 4.27 i_con 4.05 plddt 0.34 ptm 0.78 i_ptm 0.23 rg -0.36\n",
            "6 models [1] recycles 1 hard 0 soft 0.11 temp 1 loss 8.57 helix 1.26 pae 0.66 i_pae 0.68 con 4.23 i_con 4.04 plddt 0.32 ptm 0.79 i_ptm 0.25 rg 0.79\n",
            "7 models [0] recycles 1 hard 0 soft 0.13 temp 1 loss 8.35 helix 1.22 pae 0.69 i_pae 0.73 con 4.22 i_con 4.15 plddt 0.34 ptm 0.77 i_ptm 0.19 rg -0.39\n",
            "8 models [4] recycles 1 hard 0 soft 0.14 temp 1 loss 8.19 helix 1.14 pae 0.63 i_pae 0.67 con 3.97 i_con 3.91 plddt 0.37 ptm 0.78 i_ptm 0.23 rg 0.79\n",
            "9 models [2] recycles 1 hard 0 soft 0.16 temp 1 loss 7.83 helix 1.42 pae 0.65 i_pae 0.68 con 3.94 i_con 3.99 plddt 0.32 ptm 0.78 i_ptm 0.24 rg -0.35\n",
            "10 models [1] recycles 1 hard 0 soft 0.18 temp 1 loss 8.18 helix 1.22 pae 0.63 i_pae 0.66 con 4.13 i_con 3.96 plddt 0.35 ptm 0.79 i_ptm 0.25 rg 0.15\n",
            "11 models [1] recycles 1 hard 0 soft 0.20 temp 1 loss 7.82 helix 1.13 pae 0.60 i_pae 0.65 con 3.54 i_con 3.98 plddt 0.45 ptm 0.79 i_ptm 0.24 rg 0.81\n",
            "12 models [3] recycles 1 hard 0 soft 0.22 temp 1 loss 7.84 helix 1.05 pae 0.61 i_pae 0.66 con 3.68 i_con 3.96 plddt 0.40 ptm 0.79 i_ptm 0.25 rg 0.38\n",
            "13 models [2] recycles 1 hard 0 soft 0.23 temp 1 loss 7.81 helix 1.04 pae 0.61 i_pae 0.66 con 3.64 i_con 3.92 plddt 0.42 ptm 0.78 i_ptm 0.25 rg 0.50\n",
            "14 models [2] recycles 1 hard 0 soft 0.25 temp 1 loss 7.04 helix 0.96 pae 0.56 i_pae 0.64 con 2.69 i_con 3.89 plddt 0.57 ptm 0.78 i_ptm 0.23 rg 1.25\n",
            "15 models [3] recycles 1 hard 0 soft 0.27 temp 1 loss 6.70 helix 0.95 pae 0.53 i_pae 0.61 con 2.56 i_con 3.76 plddt 0.57 ptm 0.79 i_ptm 0.27 rg 1.00\n",
            "16 models [3] recycles 1 hard 0 soft 0.29 temp 1 loss 6.72 helix 1.03 pae 0.56 i_pae 0.65 con 2.33 i_con 3.92 plddt 0.61 ptm 0.78 i_ptm 0.23 rg 1.34\n",
            "17 models [1] recycles 1 hard 0 soft 0.31 temp 1 loss 6.94 helix 0.98 pae 0.57 i_pae 0.66 con 2.44 i_con 3.97 plddt 0.60 ptm 0.78 i_ptm 0.22 rg 1.49\n",
            "18 models [1] recycles 1 hard 0 soft 0.32 temp 1 loss 6.58 helix 1.01 pae 0.55 i_pae 0.64 con 2.20 i_con 3.86 plddt 0.62 ptm 0.78 i_ptm 0.22 rg 1.55\n",
            "19 models [4] recycles 1 hard 0 soft 0.34 temp 1 loss 6.96 helix 0.97 pae 0.56 i_pae 0.65 con 2.57 i_con 3.83 plddt 0.57 ptm 0.78 i_ptm 0.21 rg 1.60\n",
            "20 models [0] recycles 1 hard 0 soft 0.36 temp 1 loss 6.47 helix 0.98 pae 0.53 i_pae 0.61 con 2.10 i_con 3.83 plddt 0.63 ptm 0.78 i_ptm 0.24 rg 1.60\n",
            "21 models [0] recycles 1 hard 0 soft 0.38 temp 1 loss 6.35 helix 0.95 pae 0.53 i_pae 0.61 con 2.13 i_con 3.80 plddt 0.61 ptm 0.78 i_ptm 0.24 rg 1.20\n",
            "22 models [2] recycles 1 hard 0 soft 0.40 temp 1 loss 6.23 helix 1.03 pae 0.50 i_pae 0.58 con 2.17 i_con 3.59 plddt 0.67 ptm 0.79 i_ptm 0.27 rg 1.49\n",
            "23 models [0] recycles 1 hard 0 soft 0.41 temp 1 loss 6.42 helix 0.97 pae 0.54 i_pae 0.64 con 2.03 i_con 3.87 plddt 0.62 ptm 0.78 i_ptm 0.22 rg 1.51\n",
            "24 models [3] recycles 1 hard 0 soft 0.43 temp 1 loss 6.38 helix 1.01 pae 0.54 i_pae 0.62 con 2.25 i_con 3.77 plddt 0.61 ptm 0.79 i_ptm 0.23 rg 1.06\n",
            "25 models [0] recycles 1 hard 0 soft 0.45 temp 1 loss 5.99 helix 1.02 pae 0.47 i_pae 0.55 con 2.04 i_con 3.50 plddt 0.66 ptm 0.79 i_ptm 0.29 rg 1.46\n",
            "26 models [3] recycles 1 hard 0 soft 0.47 temp 1 loss 6.32 helix 1.01 pae 0.54 i_pae 0.63 con 2.23 i_con 3.78 plddt 0.61 ptm 0.78 i_ptm 0.23 rg 0.86\n",
            "27 models [0] recycles 1 hard 0 soft 0.49 temp 1 loss 6.02 helix 1.06 pae 0.48 i_pae 0.56 con 1.97 i_con 3.60 plddt 0.65 ptm 0.79 i_ptm 0.27 rg 1.50\n",
            "28 models [2] recycles 1 hard 0 soft 0.50 temp 1 loss 6.13 helix 0.99 pae 0.52 i_pae 0.60 con 2.15 i_con 3.63 plddt 0.64 ptm 0.78 i_ptm 0.25 rg 1.03\n",
            "29 models [2] recycles 1 hard 0 soft 0.52 temp 1 loss 6.18 helix 1.04 pae 0.52 i_pae 0.60 con 2.14 i_con 3.69 plddt 0.65 ptm 0.78 i_ptm 0.26 rg 1.08\n",
            "30 models [3] recycles 1 hard 0 soft 0.54 temp 1 loss 6.11 helix 0.99 pae 0.48 i_pae 0.56 con 2.09 i_con 3.60 plddt 0.66 ptm 0.79 i_ptm 0.30 rg 1.34\n",
            "31 models [2] recycles 1 hard 0 soft 0.56 temp 1 loss 6.05 helix 0.96 pae 0.49 i_pae 0.58 con 2.07 i_con 3.57 plddt 0.66 ptm 0.79 i_ptm 0.27 rg 1.23\n",
            "32 models [0] recycles 1 hard 0 soft 0.58 temp 1 loss 6.04 helix 1.08 pae 0.50 i_pae 0.57 con 2.18 i_con 3.60 plddt 0.63 ptm 0.79 i_ptm 0.28 rg 0.86\n",
            "33 models [1] recycles 1 hard 0 soft 0.59 temp 1 loss 6.28 helix 1.10 pae 0.46 i_pae 0.52 con 2.49 i_con 3.54 plddt 0.61 ptm 0.81 i_ptm 0.34 rg 0.91\n",
            "34 models [4] recycles 1 hard 0 soft 0.61 temp 1 loss 6.09 helix 0.96 pae 0.50 i_pae 0.59 con 2.04 i_con 3.63 plddt 0.65 ptm 0.79 i_ptm 0.27 rg 1.25\n",
            "35 models [1] recycles 1 hard 0 soft 0.63 temp 1 loss 6.64 helix 0.98 pae 0.56 i_pae 0.66 con 2.29 i_con 3.91 plddt 0.61 ptm 0.78 i_ptm 0.21 rg 1.19\n",
            "36 models [0] recycles 1 hard 0 soft 0.65 temp 1 loss 6.15 helix 1.03 pae 0.53 i_pae 0.62 con 1.94 i_con 3.79 plddt 0.63 ptm 0.77 i_ptm 0.22 rg 1.24\n",
            "37 models [0] recycles 1 hard 0 soft 0.67 temp 1 loss 6.11 helix 1.01 pae 0.52 i_pae 0.61 con 2.01 i_con 3.70 plddt 0.65 ptm 0.78 i_ptm 0.25 rg 1.20\n",
            "38 models [1] recycles 1 hard 0 soft 0.68 temp 1 loss 6.12 helix 1.05 pae 0.49 i_pae 0.58 con 2.09 i_con 3.60 plddt 0.66 ptm 0.79 i_ptm 0.30 rg 1.38\n",
            "39 models [4] recycles 1 hard 0 soft 0.70 temp 1 loss 5.93 helix 1.04 pae 0.49 i_pae 0.58 con 1.99 i_con 3.54 plddt 0.65 ptm 0.79 i_ptm 0.27 rg 1.30\n",
            "40 models [2] recycles 1 hard 0 soft 0.72 temp 1 loss 6.10 helix 1.04 pae 0.51 i_pae 0.59 con 2.08 i_con 3.67 plddt 0.66 ptm 0.79 i_ptm 0.27 rg 1.10\n",
            "41 models [0] recycles 1 hard 0 soft 0.74 temp 1 loss 5.63 helix 1.01 pae 0.37 i_pae 0.42 con 2.08 i_con 3.13 plddt 0.71 ptm 0.83 i_ptm 0.47 rg 1.64\n",
            "42 models [1] recycles 1 hard 0 soft 0.76 temp 1 loss 5.28 helix 1.05 pae 0.32 i_pae 0.36 con 1.96 i_con 2.93 plddt 0.75 ptm 0.85 i_ptm 0.57 rg 1.65\n",
            "43 models [1] recycles 1 hard 0 soft 0.77 temp 1 loss 5.60 helix 1.03 pae 0.37 i_pae 0.43 con 2.02 i_con 3.13 plddt 0.72 ptm 0.83 i_ptm 0.46 rg 1.69\n",
            "44 models [2] recycles 1 hard 0 soft 0.79 temp 1 loss 6.22 helix 1.06 pae 0.52 i_pae 0.61 con 2.09 i_con 3.72 plddt 0.66 ptm 0.78 i_ptm 0.27 rg 1.27\n",
            "45 models [0] recycles 1 hard 0 soft 0.81 temp 1 loss 5.80 helix 1.04 pae 0.39 i_pae 0.45 con 2.08 i_con 3.27 plddt 0.70 ptm 0.82 i_ptm 0.42 rg 1.68\n",
            "46 models [3] recycles 1 hard 0 soft 0.83 temp 1 loss 6.17 helix 0.99 pae 0.49 i_pae 0.57 con 2.18 i_con 3.56 plddt 0.63 ptm 0.80 i_ptm 0.30 rg 1.35\n",
            "47 models [2] recycles 1 hard 0 soft 0.85 temp 1 loss 6.18 helix 0.98 pae 0.50 i_pae 0.58 con 2.16 i_con 3.62 plddt 0.64 ptm 0.79 i_ptm 0.28 rg 1.24\n",
            "48 models [1] recycles 1 hard 0 soft 0.86 temp 1 loss 6.04 helix 1.07 pae 0.42 i_pae 0.48 con 2.25 i_con 3.37 plddt 0.68 ptm 0.82 i_ptm 0.38 rg 1.57\n",
            "49 models [4] recycles 1 hard 0 soft 0.88 temp 1 loss 5.92 helix 1.03 pae 0.43 i_pae 0.51 con 2.08 i_con 3.37 plddt 0.69 ptm 0.81 i_ptm 0.36 rg 1.63\n",
            "50 models [0] recycles 1 hard 0 soft 0.90 temp 1 loss 5.37 helix 1.00 pae 0.30 i_pae 0.33 con 2.10 i_con 2.85 plddt 0.75 ptm 0.85 i_ptm 0.61 rg 1.72\n",
            "Initial trajectory pLDDT good, continuing: 0.75\n",
            "Stage 1: Additional Logits Optimisation\n",
            "51 models [2] recycles 1 hard 0 soft 0.04 temp 1 loss 8.26 helix 1.06 pae 0.59 i_pae 0.62 con 4.12 i_con 3.75 plddt 0.44 ptm 0.79 i_ptm 0.30 rg 1.05\n",
            "52 models [1] recycles 1 hard 0 soft 0.08 temp 1 loss 4.96 helix 1.03 pae 0.21 i_pae 0.23 con 2.13 i_con 2.40 plddt 0.82 ptm 0.90 i_ptm 0.79 rg 2.01\n",
            "53 models [0] recycles 1 hard 0 soft 0.12 temp 1 loss 5.26 helix 1.08 pae 0.28 i_pae 0.31 con 2.12 i_con 2.75 plddt 0.76 ptm 0.86 i_ptm 0.65 rg 1.78\n",
            "54 models [2] recycles 1 hard 0 soft 0.16 temp 1 loss 5.09 helix 0.98 pae 0.26 i_pae 0.29 con 2.00 i_con 2.65 plddt 0.81 ptm 0.86 i_ptm 0.68 rg 1.85\n",
            "55 models [4] recycles 1 hard 0 soft 0.20 temp 1 loss 4.74 helix 1.03 pae 0.21 i_pae 0.23 con 1.96 i_con 2.35 plddt 0.84 ptm 0.89 i_ptm 0.79 rg 2.02\n",
            "56 models [3] recycles 1 hard 0 soft 0.24 temp 1 loss 5.32 helix 1.00 pae 0.26 i_pae 0.28 con 2.26 i_con 2.70 plddt 0.76 ptm 0.88 i_ptm 0.69 rg 1.63\n",
            "57 models [3] recycles 1 hard 0 soft 0.28 temp 1 loss 4.82 helix 1.02 pae 0.23 i_pae 0.25 con 1.99 i_con 2.44 plddt 0.82 ptm 0.89 i_ptm 0.76 rg 1.85\n",
            "58 models [1] recycles 1 hard 0 soft 0.32 temp 1 loss 4.53 helix 1.11 pae 0.19 i_pae 0.21 con 1.92 i_con 2.22 plddt 0.85 ptm 0.90 i_ptm 0.82 rg 2.00\n",
            "59 models [3] recycles 1 hard 0 soft 0.36 temp 1 loss 4.51 helix 1.02 pae 0.20 i_pae 0.21 con 1.90 i_con 2.17 plddt 0.85 ptm 0.90 i_ptm 0.82 rg 2.05\n",
            "60 models [4] recycles 1 hard 0 soft 0.40 temp 1 loss 4.96 helix 1.10 pae 0.27 i_pae 0.30 con 1.93 i_con 2.68 plddt 0.81 ptm 0.87 i_ptm 0.67 rg 1.68\n",
            "61 models [2] recycles 1 hard 0 soft 0.44 temp 1 loss 4.84 helix 1.00 pae 0.24 i_pae 0.27 con 1.94 i_con 2.52 plddt 0.83 ptm 0.88 i_ptm 0.70 rg 1.75\n",
            "62 models [1] recycles 1 hard 0 soft 0.48 temp 1 loss 4.92 helix 1.07 pae 0.21 i_pae 0.22 con 2.17 i_con 2.26 plddt 0.82 ptm 0.91 i_ptm 0.82 rg 2.27\n",
            "63 models [2] recycles 1 hard 0 soft 0.52 temp 1 loss 4.65 helix 1.09 pae 0.23 i_pae 0.25 con 1.91 i_con 2.42 plddt 0.84 ptm 0.88 i_ptm 0.75 rg 1.70\n",
            "64 models [2] recycles 1 hard 0 soft 0.56 temp 1 loss 4.77 helix 1.06 pae 0.23 i_pae 0.25 con 1.98 i_con 2.38 plddt 0.83 ptm 0.88 i_ptm 0.77 rg 1.93\n",
            "65 models [4] recycles 1 hard 0 soft 0.60 temp 1 loss 4.77 helix 1.07 pae 0.24 i_pae 0.27 con 1.92 i_con 2.48 plddt 0.81 ptm 0.88 i_ptm 0.74 rg 1.77\n",
            "66 models [2] recycles 1 hard 0 soft 0.64 temp 1 loss 6.32 helix 1.05 pae 0.52 i_pae 0.61 con 2.23 i_con 3.76 plddt 0.64 ptm 0.78 i_ptm 0.25 rg 0.99\n",
            "67 models [2] recycles 1 hard 0 soft 0.68 temp 1 loss 5.78 helix 1.08 pae 0.45 i_pae 0.52 con 2.00 i_con 3.44 plddt 0.70 ptm 0.80 i_ptm 0.34 rg 1.23\n",
            "68 models [4] recycles 1 hard 0 soft 0.72 temp 1 loss 4.55 helix 1.10 pae 0.20 i_pae 0.22 con 1.88 i_con 2.36 plddt 0.85 ptm 0.89 i_ptm 0.79 rg 1.73\n",
            "69 models [1] recycles 1 hard 0 soft 0.76 temp 1 loss 4.97 helix 0.98 pae 0.22 i_pae 0.23 con 2.13 i_con 2.39 plddt 0.81 ptm 0.90 i_ptm 0.78 rg 2.00\n",
            "70 models [0] recycles 1 hard 0 soft 0.80 temp 1 loss 5.80 helix 1.04 pae 0.34 i_pae 0.37 con 2.43 i_con 3.01 plddt 0.68 ptm 0.85 i_ptm 0.57 rg 1.48\n",
            "71 models [2] recycles 1 hard 0 soft 0.84 temp 1 loss 6.19 helix 1.05 pae 0.48 i_pae 0.56 con 2.30 i_con 3.56 plddt 0.64 ptm 0.79 i_ptm 0.31 rg 1.11\n",
            "72 models [2] recycles 1 hard 0 soft 0.88 temp 1 loss 5.09 helix 1.00 pae 0.26 i_pae 0.29 con 2.08 i_con 2.62 plddt 0.80 ptm 0.87 i_ptm 0.70 rg 1.74\n",
            "73 models [0] recycles 1 hard 0 soft 0.92 temp 1 loss 6.45 helix 1.06 pae 0.52 i_pae 0.60 con 2.39 i_con 3.74 plddt 0.58 ptm 0.78 i_ptm 0.27 rg 0.96\n",
            "74 models [0] recycles 1 hard 0 soft 0.96 temp 1 loss 5.41 helix 0.96 pae 0.27 i_pae 0.29 con 2.20 i_con 2.76 plddt 0.76 ptm 0.87 i_ptm 0.67 rg 1.88\n",
            "75 models [1] recycles 1 hard 0 soft 1 temp 1 loss 8.38 helix 0.87 pae 0.63 i_pae 0.67 con 3.99 i_con 3.99 plddt 0.40 ptm 0.78 i_ptm 0.24 rg 0.80\n",
            "Optimised logit trajectory pLDDT: 0.85\n",
            "Stage 2: Softmax Optimisation\n",
            "76 models [4] recycles 1 hard 0 soft 1 temp 0.96 loss 5.36 helix 0.90 pae 0.26 i_pae 0.29 con 2.22 i_con 2.67 plddt 0.79 ptm 0.87 i_ptm 0.70 rg 1.88\n",
            "77 models [1] recycles 1 hard 0 soft 1 temp 0.91 loss 5.28 helix 0.97 pae 0.26 i_pae 0.29 con 2.11 i_con 2.71 plddt 0.79 ptm 0.88 i_ptm 0.70 rg 1.93\n",
            "78 models [0] recycles 1 hard 0 soft 1 temp 0.87 loss 5.74 helix 1.10 pae 0.42 i_pae 0.49 con 1.98 i_con 3.36 plddt 0.69 ptm 0.80 i_ptm 0.37 rg 1.53\n",
            "79 models [4] recycles 1 hard 0 soft 1 temp 0.83 loss 5.45 helix 1.00 pae 0.32 i_pae 0.37 con 2.11 i_con 2.91 plddt 0.76 ptm 0.85 i_ptm 0.58 rg 1.73\n",
            "80 models [1] recycles 1 hard 0 soft 1 temp 0.79 loss 5.27 helix 1.00 pae 0.28 i_pae 0.31 con 2.04 i_con 2.79 plddt 0.78 ptm 0.87 i_ptm 0.65 rg 1.84\n",
            "81 models [2] recycles 1 hard 0 soft 1 temp 0.75 loss 6.21 helix 1.05 pae 0.50 i_pae 0.58 con 2.21 i_con 3.64 plddt 0.65 ptm 0.79 i_ptm 0.28 rg 1.17\n",
            "82 models [0] recycles 1 hard 0 soft 1 temp 0.72 loss 5.36 helix 1.05 pae 0.33 i_pae 0.38 con 1.95 i_con 2.99 plddt 0.74 ptm 0.84 i_ptm 0.50 rg 1.70\n",
            "83 models [2] recycles 1 hard 0 soft 1 temp 0.68 loss 5.35 helix 0.99 pae 0.32 i_pae 0.36 con 2.04 i_con 2.88 plddt 0.77 ptm 0.85 i_ptm 0.59 rg 1.73\n",
            "84 models [4] recycles 1 hard 0 soft 1 temp 0.64 loss 5.79 helix 1.01 pae 0.41 i_pae 0.47 con 2.11 i_con 3.24 plddt 0.70 ptm 0.82 i_ptm 0.41 rg 1.56\n",
            "85 models [2] recycles 1 hard 0 soft 1 temp 0.61 loss 6.31 helix 1.06 pae 0.55 i_pae 0.65 con 2.07 i_con 3.85 plddt 0.65 ptm 0.77 i_ptm 0.22 rg 1.16\n",
            "86 models [3] recycles 1 hard 0 soft 1 temp 0.58 loss 6.02 helix 1.03 pae 0.50 i_pae 0.59 con 1.97 i_con 3.66 plddt 0.65 ptm 0.79 i_ptm 0.26 rg 1.25\n",
            "87 models [3] recycles 1 hard 0 soft 1 temp 0.54 loss 5.88 helix 1.03 pae 0.47 i_pae 0.55 con 1.96 i_con 3.51 plddt 0.67 ptm 0.80 i_ptm 0.30 rg 1.34\n",
            "88 models [4] recycles 1 hard 0 soft 1 temp 0.51 loss 5.39 helix 1.02 pae 0.32 i_pae 0.37 con 2.06 i_con 2.92 plddt 0.76 ptm 0.85 i_ptm 0.57 rg 1.67\n",
            "89 models [2] recycles 1 hard 0 soft 1 temp 0.48 loss 5.90 helix 1.03 pae 0.43 i_pae 0.50 con 2.14 i_con 3.36 plddt 0.70 ptm 0.81 i_ptm 0.38 rg 1.43\n",
            "90 models [0] recycles 1 hard 0 soft 1 temp 0.45 loss 5.00 helix 1.04 pae 0.26 i_pae 0.29 con 1.95 i_con 2.65 plddt 0.79 ptm 0.87 i_ptm 0.68 rg 1.79\n",
            "91 models [2] recycles 1 hard 0 soft 1 temp 0.42 loss 5.59 helix 0.98 pae 0.37 i_pae 0.43 con 2.04 i_con 3.15 plddt 0.74 ptm 0.83 i_ptm 0.49 rg 1.51\n",
            "92 models [1] recycles 1 hard 0 soft 1 temp 0.39 loss 5.03 helix 1.08 pae 0.26 i_pae 0.29 con 1.96 i_con 2.67 plddt 0.81 ptm 0.87 i_ptm 0.69 rg 1.89\n",
            "93 models [0] recycles 1 hard 0 soft 1 temp 0.37 loss 5.61 helix 1.06 pae 0.40 i_pae 0.47 con 1.91 i_con 3.31 plddt 0.70 ptm 0.81 i_ptm 0.38 rg 1.47\n",
            "94 models [3] recycles 1 hard 0 soft 1 temp 0.34 loss 6.06 helix 1.03 pae 0.49 i_pae 0.57 con 2.04 i_con 3.60 plddt 0.67 ptm 0.79 i_ptm 0.29 rg 1.37\n",
            "95 models [2] recycles 1 hard 0 soft 1 temp 0.32 loss 5.74 helix 1.00 pae 0.42 i_pae 0.48 con 2.11 i_con 3.26 plddt 0.72 ptm 0.81 i_ptm 0.43 rg 1.36\n",
            "96 models [3] recycles 1 hard 0 soft 1 temp 0.29 loss 5.74 helix 1.03 pae 0.41 i_pae 0.48 con 2.07 i_con 3.28 plddt 0.72 ptm 0.82 i_ptm 0.41 rg 1.45\n",
            "97 models [1] recycles 1 hard 0 soft 1 temp 0.27 loss 5.26 helix 1.02 pae 0.26 i_pae 0.29 con 2.15 i_con 2.68 plddt 0.79 ptm 0.87 i_ptm 0.69 rg 1.90\n",
            "98 models [1] recycles 1 hard 0 soft 1 temp 0.25 loss 4.89 helix 1.06 pae 0.21 i_pae 0.23 con 2.06 i_con 2.40 plddt 0.83 ptm 0.89 i_ptm 0.78 rg 2.03\n",
            "99 models [2] recycles 1 hard 0 soft 1 temp 0.23 loss 5.57 helix 0.96 pae 0.31 i_pae 0.35 con 2.27 i_con 2.87 plddt 0.77 ptm 0.86 i_ptm 0.62 rg 1.74\n",
            "100 models [4] recycles 1 hard 0 soft 1 temp 0.21 loss 6.81 helix 0.98 pae 0.51 i_pae 0.58 con 2.79 i_con 3.69 plddt 0.57 ptm 0.80 i_ptm 0.30 rg 0.96\n",
            "101 models [0] recycles 1 hard 0 soft 1 temp 0.19 loss 5.45 helix 1.06 pae 0.28 i_pae 0.30 con 2.20 i_con 2.81 plddt 0.74 ptm 0.87 i_ptm 0.64 rg 1.88\n",
            "102 models [2] recycles 1 hard 0 soft 1 temp 0.17 loss 5.34 helix 0.97 pae 0.30 i_pae 0.34 con 2.12 i_con 2.80 plddt 0.79 ptm 0.86 i_ptm 0.64 rg 1.73\n",
            "103 models [4] recycles 1 hard 0 soft 1 temp 0.15 loss 5.03 helix 0.97 pae 0.23 i_pae 0.24 con 2.19 i_con 2.41 plddt 0.81 ptm 0.89 i_ptm 0.77 rg 1.90\n",
            "104 models [1] recycles 1 hard 0 soft 1 temp 0.14 loss 4.91 helix 1.03 pae 0.23 i_pae 0.26 con 1.97 i_con 2.57 plddt 0.82 ptm 0.88 i_ptm 0.73 rg 1.77\n",
            "105 models [0] recycles 1 hard 0 soft 1 temp 0.12 loss 5.16 helix 1.03 pae 0.26 i_pae 0.28 con 2.10 i_con 2.66 plddt 0.77 ptm 0.87 i_ptm 0.70 rg 1.83\n",
            "106 models [0] recycles 1 hard 0 soft 1 temp 0.11 loss 5.28 helix 1.02 pae 0.30 i_pae 0.34 con 2.01 i_con 2.87 plddt 0.76 ptm 0.85 i_ptm 0.60 rg 1.70\n",
            "107 models [1] recycles 1 hard 0 soft 1 temp 0.09 loss 4.89 helix 1.03 pae 0.21 i_pae 0.23 con 2.07 i_con 2.43 plddt 0.82 ptm 0.90 i_ptm 0.78 rg 1.88\n",
            "108 models [1] recycles 1 hard 0 soft 1 temp 0.08 loss 6.41 helix 0.99 pae 0.42 i_pae 0.48 con 2.49 i_con 3.49 plddt 0.66 ptm 0.82 i_ptm 0.39 rg 1.48\n",
            "109 models [4] recycles 1 hard 0 soft 1 temp 0.07 loss 5.40 helix 0.96 pae 0.32 i_pae 0.37 con 2.03 i_con 2.94 plddt 0.78 ptm 0.85 i_ptm 0.57 rg 1.67\n",
            "110 models [1] recycles 1 hard 0 soft 1 temp 0.06 loss 5.15 helix 1.07 pae 0.26 i_pae 0.30 con 2.02 i_con 2.70 plddt 0.80 ptm 0.87 i_ptm 0.67 rg 1.92\n",
            "111 models [1] recycles 1 hard 0 soft 1 temp 0.05 loss 5.10 helix 1.06 pae 0.23 i_pae 0.25 con 2.08 i_con 2.59 plddt 0.81 ptm 0.89 i_ptm 0.73 rg 1.96\n",
            "112 models [2] recycles 1 hard 0 soft 1 temp 0.04 loss 5.55 helix 1.04 pae 0.32 i_pae 0.37 con 2.21 i_con 2.94 plddt 0.77 ptm 0.85 i_ptm 0.58 rg 1.69\n",
            "113 models [2] recycles 1 hard 0 soft 1 temp 0.03 loss 5.81 helix 1.03 pae 0.38 i_pae 0.44 con 2.22 i_con 3.16 plddt 0.75 ptm 0.83 i_ptm 0.47 rg 1.62\n",
            "114 models [0] recycles 1 hard 0 soft 1 temp 0.03 loss 5.04 helix 1.06 pae 0.24 i_pae 0.27 con 2.03 i_con 2.61 plddt 0.80 ptm 0.87 i_ptm 0.70 rg 1.87\n",
            "115 models [2] recycles 1 hard 0 soft 1 temp 0.02 loss 6.30 helix 1.01 pae 0.51 i_pae 0.60 con 2.12 i_con 3.78 plddt 0.68 ptm 0.79 i_ptm 0.26 rg 1.26\n",
            "116 models [4] recycles 1 hard 0 soft 1 temp 0.02 loss 5.01 helix 1.03 pae 0.25 i_pae 0.28 con 2.01 i_con 2.59 plddt 0.81 ptm 0.88 i_ptm 0.71 rg 1.84\n",
            "117 models [1] recycles 1 hard 0 soft 1 temp 0.01 loss 6.44 helix 1.09 pae 0.54 i_pae 0.64 con 2.06 i_con 3.92 plddt 0.66 ptm 0.78 i_ptm 0.23 rg 1.46\n",
            "118 models [4] recycles 1 hard 0 soft 1 temp 0.01 loss 5.28 helix 0.99 pae 0.29 i_pae 0.33 con 2.08 i_con 2.78 plddt 0.79 ptm 0.86 i_ptm 0.63 rg 1.73\n",
            "119 models [2] recycles 1 hard 0 soft 1 temp 0.01 loss 5.84 helix 1.01 pae 0.42 i_pae 0.49 con 2.10 i_con 3.32 plddt 0.73 ptm 0.81 i_ptm 0.41 rg 1.51\n",
            "120 models [4] recycles 1 hard 0 soft 1 temp 0.01 loss 5.48 helix 1.03 pae 0.34 i_pae 0.38 con 2.12 i_con 2.94 plddt 0.77 ptm 0.85 i_ptm 0.56 rg 1.70\n",
            "Softmax trajectory pLDDT good, continuing: 0.83\n",
            "Stage 3: One-hot Optimisation\n",
            "121 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 5.13 helix 1.05 pae 0.28 i_pae 0.31 con 1.95 i_con 2.78 plddt 0.75 ptm 0.87 i_ptm 0.64 rg 1.80\n",
            "122 models [2] recycles 1 hard 1 soft 1 temp 0.01 loss 5.75 helix 1.03 pae 0.40 i_pae 0.47 con 2.06 i_con 3.24 plddt 0.70 ptm 0.82 i_ptm 0.44 rg 1.64\n",
            "123 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 5.13 helix 1.05 pae 0.28 i_pae 0.31 con 1.95 i_con 2.78 plddt 0.75 ptm 0.87 i_ptm 0.64 rg 1.80\n",
            "124 models [0] recycles 1 hard 1 soft 1 temp 0.01 loss 5.13 helix 1.05 pae 0.28 i_pae 0.31 con 1.95 i_con 2.78 plddt 0.75 ptm 0.87 i_ptm 0.64 rg 1.80\n",
            "125 models [1] recycles 1 hard 1 soft 1 temp 0.01 loss 4.87 helix 1.06 pae 0.23 i_pae 0.26 con 1.92 i_con 2.55 plddt 0.79 ptm 0.89 i_ptm 0.73 rg 1.88\n",
            "One-hot trajectory pLDDT good, continuing: 0.79\n",
            "Stage 4: PSSM Semigreedy Optimisation\n",
            "Running semigreedy optimization...\n",
            "126 models [1] recycles 1 hard 1 soft 0 temp 1 loss 5.01 helix 1.08 pae 0.25 i_pae 0.28 con 1.95 i_con 2.65 plddt 0.78 ptm 0.88 i_ptm 0.70 rg 1.91\n",
            "127 models [0] recycles 1 hard 1 soft 0 temp 1 loss 4.97 helix 1.07 pae 0.24 i_pae 0.26 con 2.00 i_con 2.57 plddt 0.78 ptm 0.88 i_ptm 0.72 rg 1.87\n",
            "128 models [0] recycles 1 hard 1 soft 0 temp 1 loss 5.07 helix 1.06 pae 0.25 i_pae 0.28 con 2.03 i_con 2.64 plddt 0.76 ptm 0.88 i_ptm 0.69 rg 1.84\n",
            "129 models [1] recycles 1 hard 1 soft 0 temp 1 loss 4.75 helix 1.10 pae 0.21 i_pae 0.23 con 2.05 i_con 2.35 plddt 0.79 ptm 0.90 i_ptm 0.79 rg 1.79\n",
            "130 models [1] recycles 1 hard 1 soft 0 temp 1 loss 5.02 helix 0.95 pae 0.20 i_pae 0.21 con 2.29 i_con 2.30 plddt 0.79 ptm 0.91 i_ptm 0.82 rg 1.96\n",
            "131 models [0] recycles 1 hard 1 soft 0 temp 1 loss 5.71 helix 0.98 pae 0.25 i_pae 0.26 con 2.53 i_con 2.66 plddt 0.73 ptm 0.89 i_ptm 0.74 rg 2.14\n",
            "132 models [2] recycles 1 hard 1 soft 0 temp 1 loss 7.42 helix 0.92 pae 0.54 i_pae 0.59 con 3.27 i_con 3.77 plddt 0.48 ptm 0.80 i_ptm 0.30 rg 0.98\n",
            "133 models [3] recycles 1 hard 1 soft 0 temp 1 loss 7.51 helix 0.92 pae 0.54 i_pae 0.60 con 3.22 i_con 3.84 plddt 0.46 ptm 0.80 i_ptm 0.29 rg 1.21\n",
            "134 models [0] recycles 1 hard 1 soft 0 temp 1 loss 6.62 helix 0.92 pae 0.47 i_pae 0.53 con 2.68 i_con 3.59 plddt 0.53 ptm 0.81 i_ptm 0.35 rg 1.03\n",
            "135 models [1] recycles 1 hard 1 soft 0 temp 1 loss 7.40 helix 0.91 pae 0.49 i_pae 0.53 con 3.41 i_con 3.62 plddt 0.50 ptm 0.82 i_ptm 0.37 rg 1.05\n",
            "136 models [2] recycles 1 hard 1 soft 0 temp 1 loss 7.99 helix 0.89 pae 0.59 i_pae 0.64 con 3.60 i_con 3.94 plddt 0.41 ptm 0.79 i_ptm 0.25 rg 1.09\n",
            "137 models [3] recycles 1 hard 1 soft 0 temp 1 loss 7.87 helix 0.92 pae 0.56 i_pae 0.60 con 3.67 i_con 3.85 plddt 0.41 ptm 0.80 i_ptm 0.30 rg 0.82\n",
            "138 models [2] recycles 1 hard 1 soft 0 temp 1 loss 7.84 helix 0.90 pae 0.57 i_pae 0.62 con 3.60 i_con 3.90 plddt 0.44 ptm 0.79 i_ptm 0.26 rg 0.74\n",
            "139 models [4] recycles 1 hard 1 soft 0 temp 1 loss 7.73 helix 0.89 pae 0.54 i_pae 0.59 con 3.54 i_con 3.79 plddt 0.45 ptm 0.80 i_ptm 0.30 rg 0.99\n",
            "140 models [1] recycles 1 hard 1 soft 0 temp 1 loss 7.06 helix 0.88 pae 0.41 i_pae 0.45 con 3.11 i_con 3.43 plddt 0.57 ptm 0.83 i_ptm 0.45 rg 1.68\n",
            "Trajectory successful, final pLDDT: 0.79\n",
            "Starting trajectory took: 0 hours, 5 minutes, 40 seconds\n",
            "\n",
            "Fixing interface residues: B8,B11,B14,B15,B18,B22,B29,B30,B31,B32,B33,B34,B37,B41,B44,B45,B48\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "Base AF2 filters not passed for 6ARU_l48_s782540_mpnn1, skipping interface scoring\n",
            "No accepted MPNN designs found for this trajectory.\n",
            "Design and validation of trajectory 6ARU_l48_s782540 took: 0 hours, 1 minutes, 24 seconds\n",
            "Starting trajectory: 6ARU_l48_s938807\n",
            "Stage 1: Test Logits\n",
            "1 models [1] recycles 1 hard 0 soft 0.02 temp 1 loss 10.86 helix 1.58 pae 0.72 i_pae 0.74 con 4.60 i_con 4.37 plddt 0.31 ptm 0.79 i_ptm 0.20 rg 6.33\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#@title Consolidate & Rank Designs\n",
        "#@markdown ---\n",
        "accepted_binders = [f for f in os.listdir(design_paths[\"Accepted\"]) if f.endswith('.pdb')]\n",
        "\n",
        "for f in os.listdir(design_paths[\"Accepted/Ranked\"]):\n",
        "    os.remove(os.path.join(design_paths[\"Accepted/Ranked\"], f))\n",
        "\n",
        "# load dataframe of designed binders\n",
        "design_df = pd.read_csv(mpnn_csv)\n",
        "design_df = design_df.sort_values('Average_i_pTM', ascending=False)\n",
        "\n",
        "# create final csv dataframe to copy matched rows, initialize with the column labels\n",
        "final_df = pd.DataFrame(columns=final_labels)\n",
        "\n",
        "# check the ranking of the designs and copy them with new ranked IDs to the folder\n",
        "rank = 1\n",
        "for _, row in design_df.iterrows():\n",
        "    for binder in accepted_binders:\n",
        "        target_settings[\"binder_name\"], model = binder.rsplit('_model', 1)\n",
        "        if target_settings[\"binder_name\"] == row['Design']:\n",
        "            # rank and copy into ranked folder\n",
        "            row_data = {'Rank': rank, **{label: row[label] for label in design_labels}}\n",
        "            final_df = pd.concat([final_df, pd.DataFrame([row_data])], ignore_index=True)\n",
        "            old_path = os.path.join(design_paths[\"Accepted\"], binder)\n",
        "            new_path = os.path.join(design_paths[\"Accepted/Ranked\"], f\"{rank}_{target_settings['binder_name']}_model{model.rsplit('.', 1)[0]}.pdb\")\n",
        "            shutil.copyfile(old_path, new_path)\n",
        "\n",
        "            rank += 1\n",
        "            break\n",
        "\n",
        "# save the final_df to final_csv\n",
        "final_df.to_csv(final_csv, index=False)\n",
        "\n",
        "print(\"Designs ranked and final_designs_stats.csv generated\")"
      ],
      "metadata": {
        "cellView": "form",
        "id": "U5qKDGGabhZo"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "#@title Top 20 Designs\n",
        "df = pd.read_csv(os.path.join(design_path, 'final_design_stats.csv'))\n",
        "df.head(20)"
      ],
      "metadata": {
        "id": "ro9PQBE9zoIw",
        "cellView": "form"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "#@title Top Design Display\n",
        "import py3Dmol\n",
        "import glob\n",
        "from IPython.display import HTML\n",
        "\n",
        "#### pymol top design\n",
        "top_design_dir = os.path.join(design_path, 'Accepted', 'Ranked')\n",
        "top_design_pdb = glob.glob(os.path.join(top_design_dir, '1_*.pdb'))[0]\n",
        "\n",
        "# Visualise in PyMOL\n",
        "view = py3Dmol.view()\n",
        "view.addModel(open(top_design_pdb, 'r').read(),'pdb')\n",
        "view.setBackgroundColor('white')\n",
        "view.setStyle({'chain':'A'}, {'cartoon': {'color':'#3c5b6f'}})\n",
        "view.setStyle({'chain':'B'}, {'cartoon': {'color':'#B76E79'}})\n",
        "view.zoomTo()\n",
        "view.show()"
      ],
      "metadata": {
        "id": "qOtpEzCbzoX8",
        "cellView": "form"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "#@title Display animation\n",
        "import glob\n",
        "from IPython.display import HTML\n",
        "\n",
        "#### pymol top design\n",
        "top_design_dir = os.path.join(design_path, 'Accepted', 'Ranked')\n",
        "top_design_pdb = glob.glob(os.path.join(top_design_dir, '1_*.pdb'))[0]\n",
        "\n",
        "top_design_name = os.path.basename(top_design_pdb).split('1_', 1)[1].split('_mpnn')[0]\n",
        "top_design_animation = os.path.join(design_path, 'Accepted', 'Animation', f\"{top_design_name}.html\")\n",
        "\n",
        "# Show animation\n",
        "HTML(top_design_animation)"
      ],
      "metadata": {
        "cellView": "form",
        "id": "qX0E849cdpTv"
      },
      "execution_count": null,
      "outputs": []
    }
  ]
}