diff --git a/prody/tests/datafiles/__init__.py b/prody/tests/datafiles/__init__.py index 2821c8a53..4e6ce2df8 100644 --- a/prody/tests/datafiles/__init__.py +++ b/prody/tests/datafiles/__init__.py @@ -55,6 +55,13 @@ 'n_atoms': 683, 'models': 1 }, + '1ubi_addH': { + 'pdb': '1ubi', + 'file': 'pdb_addH_1ubi.pdb', + 'n_atoms': 1474, + 'models': 1, + 'n_h': 791 + }, '1ubi_mmtf': { 'pdb': '1UBI', 'file': '1ubi.mmtf', diff --git a/prody/tests/datafiles/pdb_addH_1ubi.pdb b/prody/tests/datafiles/pdb_addH_1ubi.pdb new file mode 100644 index 000000000..afee17104 --- /dev/null +++ b/prody/tests/datafiles/pdb_addH_1ubi.pdb @@ -0,0 +1,1479 @@ +REMARK 1 CREATED WITH OPENMM 7.6, 2023-10-06 +CRYST1 50.840 42.770 28.950 90.00 90.00 90.00 P 1 1 +ATOM 1 N MET A 1 27.343 24.294 2.683 1.00 0.00 N +ATOM 2 H MET A 1 27.177 23.897 1.562 1.00 0.00 H +ATOM 3 H2 MET A 1 27.192 23.257 3.227 1.00 0.00 H +ATOM 4 H3 MET A 1 28.529 24.428 2.763 1.00 0.00 H +ATOM 5 CA MET A 1 26.381 25.361 2.894 1.00 0.00 C +ATOM 6 HA MET A 1 26.070 25.725 1.799 1.00 0.00 H +ATOM 7 C MET A 1 26.997 26.557 3.583 1.00 0.00 C +ATOM 8 O MET A 1 27.973 26.439 4.351 1.00 0.00 O +ATOM 9 CB MET A 1 25.112 24.879 3.647 1.00 0.00 C +ATOM 10 HB2 MET A 1 24.753 23.759 3.448 1.00 0.00 H +ATOM 11 HB3 MET A 1 24.275 25.487 3.064 1.00 0.00 H +ATOM 12 CG MET A 1 25.341 24.685 5.142 1.00 0.00 C +ATOM 13 HG2 MET A 1 26.122 25.557 5.163 1.00 0.00 H +ATOM 14 HG3 MET A 1 25.721 23.903 5.931 1.00 0.00 H +ATOM 15 SD MET A 1 23.944 23.887 5.986 1.00 0.00 S +ATOM 16 CE MET A 1 24.546 23.890 7.694 1.00 0.00 C +ATOM 17 HE1 MET A 1 23.416 24.167 7.921 1.00 0.00 H +ATOM 18 HE2 MET A 1 24.793 22.731 7.698 1.00 0.00 H +ATOM 19 HE3 MET A 1 25.153 24.475 8.530 1.00 0.00 H +ATOM 20 N GLN A 2 26.410 27.694 3.332 1.00 0.00 N +ATOM 21 H GLN A 2 25.243 27.774 3.357 1.00 0.00 H +ATOM 22 CA GLN A 2 26.865 28.934 3.898 1.00 0.00 C +ATOM 23 HA GLN A 2 28.047 28.842 3.923 1.00 0.00 H +ATOM 24 C GLN A 2 26.136 29.272 5.204 1.00 0.00 C +ATOM 25 O GLN A 2 24.911 29.191 5.289 1.00 0.00 O +ATOM 26 CB GLN A 2 26.705 30.075 2.869 1.00 0.00 C +ATOM 27 HB2 GLN A 2 25.592 30.109 2.442 1.00 0.00 H +ATOM 28 HB3 GLN A 2 27.261 29.854 1.832 1.00 0.00 H +ATOM 29 CG GLN A 2 27.143 31.449 3.380 1.00 0.00 C +ATOM 30 HG2 GLN A 2 28.327 31.453 3.492 1.00 0.00 H +ATOM 31 HG3 GLN A 2 26.458 31.984 4.192 1.00 0.00 H +ATOM 32 CD GLN A 2 26.937 32.545 2.343 1.00 0.00 C +ATOM 33 OE1 GLN A 2 27.857 33.314 2.040 1.00 0.00 O +ATOM 34 NE2 GLN A 2 25.742 32.568 1.744 1.00 0.00 N +ATOM 35 HE21 GLN A 2 24.938 31.984 1.090 1.00 0.00 H +ATOM 36 HE22 GLN A 2 25.671 33.646 1.234 1.00 0.00 H +ATOM 37 N ILE A 3 26.906 29.647 6.221 1.00 0.00 N +ATOM 38 H ILE A 3 27.842 30.276 5.860 1.00 0.00 H +ATOM 39 CA ILE A 3 26.337 30.097 7.481 1.00 0.00 C +ATOM 40 HA ILE A 3 25.246 30.504 7.237 1.00 0.00 H +ATOM 41 C ILE A 3 26.951 31.407 7.906 1.00 0.00 C +ATOM 42 O ILE A 3 28.012 31.794 7.418 1.00 0.00 O +ATOM 43 CB ILE A 3 26.384 29.049 8.615 1.00 0.00 C +ATOM 44 HB ILE A 3 25.725 29.303 9.571 1.00 0.00 H +ATOM 45 CG1 ILE A 3 27.830 28.747 9.015 1.00 0.00 C +ATOM 46 HG12 ILE A 3 28.378 29.788 9.190 1.00 0.00 H +ATOM 47 HG13 ILE A 3 28.496 28.168 8.221 1.00 0.00 H +ATOM 48 CG2 ILE A 3 25.666 27.764 8.181 1.00 0.00 C +ATOM 49 HG21 ILE A 3 25.714 26.932 9.030 1.00 0.00 H +ATOM 50 HG22 ILE A 3 26.016 27.329 7.132 1.00 0.00 H +ATOM 51 HG23 ILE A 3 24.489 27.923 8.094 1.00 0.00 H +ATOM 52 CD1 ILE A 3 27.956 28.196 10.439 1.00 0.00 C +ATOM 53 HD11 ILE A 3 29.081 27.914 10.719 1.00 0.00 H +ATOM 54 HD12 ILE A 3 27.690 29.110 11.154 1.00 0.00 H +ATOM 55 HD13 ILE A 3 27.348 27.222 10.754 1.00 0.00 H +ATOM 56 N PHE A 4 26.262 32.107 8.770 1.00 0.00 N +ATOM 57 H PHE A 4 25.822 31.499 9.684 1.00 0.00 H +ATOM 58 CA PHE A 4 26.738 33.375 9.262 1.00 0.00 C +ATOM 59 HA PHE A 4 27.603 33.771 8.552 1.00 0.00 H +ATOM 60 C PHE A 4 27.100 33.305 10.722 1.00 0.00 C +ATOM 61 O PHE A 4 26.351 32.772 11.527 1.00 0.00 O +ATOM 62 CB PHE A 4 25.716 34.518 9.009 1.00 0.00 C +ATOM 63 HB2 PHE A 4 24.643 34.369 9.493 1.00 0.00 H +ATOM 64 HB3 PHE A 4 25.970 35.648 9.278 1.00 0.00 H +ATOM 65 CG PHE A 4 25.327 34.632 7.553 1.00 0.00 C +ATOM 66 CD1 PHE A 4 26.125 35.343 6.653 1.00 0.00 C +ATOM 67 HD1 PHE A 4 26.101 36.501 6.931 1.00 0.00 H +ATOM 68 CD2 PHE A 4 24.196 33.976 7.063 1.00 0.00 C +ATOM 69 HD2 PHE A 4 23.173 34.049 7.662 1.00 0.00 H +ATOM 70 CE1 PHE A 4 25.795 35.423 5.300 1.00 0.00 C +ATOM 71 HE1 PHE A 4 26.045 36.318 4.556 1.00 0.00 H +ATOM 72 CE2 PHE A 4 23.855 34.035 5.711 1.00 0.00 C +ATOM 73 HE2 PHE A 4 22.731 34.332 5.456 1.00 0.00 H +ATOM 74 CZ PHE A 4 24.653 34.771 4.834 1.00 0.00 C +ATOM 75 HZ PHE A 4 24.237 35.105 3.771 1.00 0.00 H +ATOM 76 N VAL A 5 28.255 33.874 11.063 1.00 0.00 N +ATOM 77 H VAL A 5 28.379 34.938 10.557 1.00 0.00 H +ATOM 78 CA VAL A 5 28.694 33.964 12.448 1.00 0.00 C +ATOM 79 HA VAL A 5 27.853 33.423 13.086 1.00 0.00 H +ATOM 80 C VAL A 5 28.771 35.416 12.880 1.00 0.00 C +ATOM 81 O VAL A 5 29.654 36.164 12.445 1.00 0.00 O +ATOM 82 CB VAL A 5 30.020 33.257 12.703 1.00 0.00 C +ATOM 83 HB VAL A 5 30.947 33.701 12.113 1.00 0.00 H +ATOM 84 CG1 VAL A 5 30.394 33.391 14.176 1.00 0.00 C +ATOM 85 HG11 VAL A 5 30.797 34.481 14.437 1.00 0.00 H +ATOM 86 HG12 VAL A 5 31.370 32.751 14.397 1.00 0.00 H +ATOM 87 HG13 VAL A 5 29.532 32.982 14.888 1.00 0.00 H +ATOM 88 CG2 VAL A 5 29.911 31.780 12.324 1.00 0.00 C +ATOM 89 HG21 VAL A 5 29.854 31.722 11.136 1.00 0.00 H +ATOM 90 HG22 VAL A 5 28.938 31.198 12.687 1.00 0.00 H +ATOM 91 HG23 VAL A 5 30.816 31.130 12.722 1.00 0.00 H +ATOM 92 N LYS A 6 27.810 35.813 13.703 1.00 0.00 N +ATOM 93 H LYS A 6 27.815 35.167 14.695 1.00 0.00 H +ATOM 94 CA LYS A 6 27.688 37.185 14.195 1.00 0.00 C +ATOM 95 HA LYS A 6 28.002 37.919 13.322 1.00 0.00 H +ATOM 96 C LYS A 6 28.476 37.387 15.501 1.00 0.00 C +ATOM 97 O LYS A 6 28.243 36.697 16.487 1.00 0.00 O +ATOM 98 CB LYS A 6 26.204 37.528 14.394 1.00 0.00 C +ATOM 99 HB2 LYS A 6 25.673 37.259 13.361 1.00 0.00 H +ATOM 100 HB3 LYS A 6 25.728 36.951 15.321 1.00 0.00 H +ATOM 101 CG LYS A 6 25.887 39.008 14.530 1.00 0.00 C +ATOM 102 HG2 LYS A 6 26.481 39.605 15.375 1.00 0.00 H +ATOM 103 HG3 LYS A 6 26.061 39.593 13.506 1.00 0.00 H +ATOM 104 CD LYS A 6 24.458 39.260 15.008 1.00 0.00 C +ATOM 105 HD2 LYS A 6 23.717 38.419 14.611 1.00 0.00 H +ATOM 106 HD3 LYS A 6 24.413 39.340 16.200 1.00 0.00 H +ATOM 107 CE LYS A 6 23.841 40.553 14.509 1.00 0.00 C +ATOM 108 HE2 LYS A 6 24.425 41.459 15.031 1.00 0.00 H +ATOM 109 HE3 LYS A 6 23.928 40.874 13.362 1.00 0.00 H +ATOM 110 NZ LYS A 6 22.412 40.706 14.820 1.00 0.00 N +ATOM 111 HZ1 LYS A 6 21.921 40.221 15.797 1.00 0.00 H +ATOM 112 HZ2 LYS A 6 21.630 40.825 13.922 1.00 0.00 H +ATOM 113 HZ3 LYS A 6 22.277 41.844 15.182 1.00 0.00 H +ATOM 114 N THR A 7 29.426 38.334 15.480 1.00 0.00 N +ATOM 115 H THR A 7 29.103 39.332 14.927 1.00 0.00 H +ATOM 116 CA THR A 7 30.228 38.648 16.668 1.00 0.00 C +ATOM 117 HA THR A 7 30.293 37.721 17.404 1.00 0.00 H +ATOM 118 C THR A 7 29.637 39.814 17.432 1.00 0.00 C +ATOM 119 O THR A 7 28.748 40.500 16.942 1.00 0.00 O +ATOM 120 CB THR A 7 31.693 38.933 16.327 1.00 0.00 C +ATOM 121 HB THR A 7 32.541 38.808 17.147 1.00 0.00 H +ATOM 122 OG1 THR A 7 31.817 40.262 15.870 1.00 0.00 O +ATOM 123 HG1 THR A 7 32.959 40.526 15.675 1.00 0.00 H +ATOM 124 CG2 THR A 7 32.179 37.971 15.259 1.00 0.00 C +ATOM 125 HG21 THR A 7 32.939 37.174 15.721 1.00 0.00 H +ATOM 126 HG22 THR A 7 31.400 37.333 14.627 1.00 0.00 H +ATOM 127 HG23 THR A 7 32.896 38.473 14.446 1.00 0.00 H +ATOM 128 N LEU A 8 30.170 40.059 18.624 1.00 0.00 N +ATOM 129 H LEU A 8 31.322 40.005 18.885 1.00 0.00 H +ATOM 130 CA LEU A 8 29.675 41.141 19.477 1.00 0.00 C +ATOM 131 HA LEU A 8 28.534 41.393 19.243 1.00 0.00 H +ATOM 132 C LEU A 8 30.056 42.540 18.995 1.00 0.00 C +ATOM 133 O LEU A 8 29.545 43.529 19.496 1.00 0.00 O +ATOM 134 CB LEU A 8 30.053 40.943 20.952 1.00 0.00 C +ATOM 135 HB2 LEU A 8 29.708 41.970 21.463 1.00 0.00 H +ATOM 136 HB3 LEU A 8 31.220 41.079 21.166 1.00 0.00 H +ATOM 137 CG LEU A 8 29.285 39.795 21.607 1.00 0.00 C +ATOM 138 HG LEU A 8 29.837 38.763 21.436 1.00 0.00 H +ATOM 139 CD1 LEU A 8 29.352 39.915 23.122 1.00 0.00 C +ATOM 140 HD11 LEU A 8 30.072 39.258 23.812 1.00 0.00 H +ATOM 141 HD12 LEU A 8 29.567 41.006 23.574 1.00 0.00 H +ATOM 142 HD13 LEU A 8 28.337 39.727 23.735 1.00 0.00 H +ATOM 143 CD2 LEU A 8 27.834 39.806 21.145 1.00 0.00 C +ATOM 144 HD21 LEU A 8 27.184 38.922 21.627 1.00 0.00 H +ATOM 145 HD22 LEU A 8 27.134 40.014 20.194 1.00 0.00 H +ATOM 146 HD23 LEU A 8 27.311 40.699 21.762 1.00 0.00 H +ATOM 147 N THR A 9 30.961 42.619 18.030 1.00 0.00 N +ATOM 148 H THR A 9 31.744 41.809 17.679 1.00 0.00 H +ATOM 149 CA THR A 9 31.412 43.923 17.538 1.00 0.00 C +ATOM 150 HA THR A 9 31.171 44.844 18.259 1.00 0.00 H +ATOM 151 C THR A 9 30.675 44.409 16.298 1.00 0.00 C +ATOM 152 O THR A 9 31.009 45.442 15.739 1.00 0.00 O +ATOM 153 CB THR A 9 32.902 43.966 17.320 1.00 0.00 C +ATOM 154 HB THR A 9 33.236 45.099 17.134 1.00 0.00 H +ATOM 155 OG1 THR A 9 33.224 43.187 16.200 1.00 0.00 O +ATOM 156 HG1 THR A 9 34.071 43.703 15.543 1.00 0.00 H +ATOM 157 CG2 THR A 9 33.618 43.440 18.551 1.00 0.00 C +ATOM 158 HG21 THR A 9 33.428 42.580 19.355 1.00 0.00 H +ATOM 159 HG22 THR A 9 33.433 44.310 19.362 1.00 0.00 H +ATOM 160 HG23 THR A 9 34.740 43.780 18.314 1.00 0.00 H +ATOM 161 N GLY A 10 29.691 43.668 15.870 1.00 0.00 N +ATOM 162 H GLY A 10 28.833 43.191 16.538 1.00 0.00 H +ATOM 163 CA GLY A 10 28.926 44.064 14.710 1.00 0.00 C +ATOM 164 HA2 GLY A 10 27.781 43.742 14.569 1.00 0.00 H +ATOM 165 HA3 GLY A 10 28.789 45.242 14.546 1.00 0.00 H +ATOM 166 C GLY A 10 29.535 43.568 13.409 1.00 0.00 C +ATOM 167 O GLY A 10 29.182 44.032 12.328 1.00 0.00 O +ATOM 168 N LYS A 11 30.464 42.629 13.529 1.00 0.00 N +ATOM 169 H LYS A 11 30.988 42.313 14.539 1.00 0.00 H +ATOM 170 CA LYS A 11 31.073 42.002 12.385 1.00 0.00 C +ATOM 171 HA LYS A 11 30.955 42.864 11.571 1.00 0.00 H +ATOM 172 C LYS A 11 30.473 40.636 12.182 1.00 0.00 C +ATOM 173 O LYS A 11 30.335 39.870 13.127 1.00 0.00 O +ATOM 174 CB LYS A 11 32.605 41.894 12.528 1.00 0.00 C +ATOM 175 HB2 LYS A 11 33.003 41.209 13.411 1.00 0.00 H +ATOM 176 HB3 LYS A 11 33.015 43.003 12.710 1.00 0.00 H +ATOM 177 CG LYS A 11 33.303 41.358 11.264 1.00 0.00 C +ATOM 178 HG2 LYS A 11 33.279 42.298 10.527 1.00 0.00 H +ATOM 179 HG3 LYS A 11 32.829 40.388 10.770 1.00 0.00 H +ATOM 180 CD LYS A 11 34.757 40.917 11.508 1.00 0.00 C +ATOM 181 HD2 LYS A 11 35.285 41.646 12.295 1.00 0.00 H +ATOM 182 HD3 LYS A 11 34.858 39.899 12.127 1.00 0.00 H +ATOM 183 CE LYS A 11 35.639 41.001 10.256 1.00 0.00 C +ATOM 184 HE2 LYS A 11 35.800 42.094 9.788 1.00 0.00 H +ATOM 185 HE3 LYS A 11 36.776 40.799 10.568 1.00 0.00 H +ATOM 186 NZ LYS A 11 35.195 40.110 9.168 1.00 0.00 N +ATOM 187 HZ1 LYS A 11 34.413 40.764 8.551 1.00 0.00 H +ATOM 188 HZ2 LYS A 11 36.184 40.047 8.496 1.00 0.00 H +ATOM 189 HZ3 LYS A 11 34.798 38.996 9.295 1.00 0.00 H +ATOM 190 N THR A 12 30.081 40.344 10.957 1.00 0.00 N +ATOM 191 H THR A 12 29.623 41.211 10.294 1.00 0.00 H +ATOM 192 CA THR A 12 29.551 39.049 10.637 1.00 0.00 C +ATOM 193 HA THR A 12 29.242 38.610 11.691 1.00 0.00 H +ATOM 194 C THR A 12 30.483 38.314 9.722 1.00 0.00 C +ATOM 195 O THR A 12 30.914 38.848 8.709 1.00 0.00 O +ATOM 196 CB THR A 12 28.131 39.111 10.030 1.00 0.00 C +ATOM 197 HB THR A 12 28.095 39.791 9.047 1.00 0.00 H +ATOM 198 OG1 THR A 12 27.219 39.619 10.981 1.00 0.00 O +ATOM 199 HG1 THR A 12 26.958 40.751 10.735 1.00 0.00 H +ATOM 200 CG2 THR A 12 27.697 37.715 9.592 1.00 0.00 C +ATOM 201 HG21 THR A 12 28.421 37.197 8.803 1.00 0.00 H +ATOM 202 HG22 THR A 12 26.787 38.022 8.877 1.00 0.00 H +ATOM 203 HG23 THR A 12 27.191 37.250 10.560 1.00 0.00 H +ATOM 204 N ILE A 13 30.827 37.105 10.089 1.00 0.00 N +ATOM 205 H ILE A 13 30.865 37.191 11.257 1.00 0.00 H +ATOM 206 CA ILE A 13 31.691 36.312 9.257 1.00 0.00 C +ATOM 207 HA ILE A 13 32.056 37.031 8.378 1.00 0.00 H +ATOM 208 C ILE A 13 30.943 35.181 8.580 1.00 0.00 C +ATOM 209 O ILE A 13 30.077 34.558 9.169 1.00 0.00 O +ATOM 210 CB ILE A 13 32.970 35.842 9.974 1.00 0.00 C +ATOM 211 HB ILE A 13 33.831 36.450 9.414 1.00 0.00 H +ATOM 212 CG1 ILE A 13 33.209 34.368 9.743 1.00 0.00 C +ATOM 213 HG12 ILE A 13 32.406 33.661 10.258 1.00 0.00 H +ATOM 214 HG13 ILE A 13 33.260 34.205 8.568 1.00 0.00 H +ATOM 215 CG2 ILE A 13 32.904 36.141 11.470 1.00 0.00 C +ATOM 216 HG21 ILE A 13 32.013 36.090 12.252 1.00 0.00 H +ATOM 217 HG22 ILE A 13 33.292 37.272 11.479 1.00 0.00 H +ATOM 218 HG23 ILE A 13 33.751 35.673 12.160 1.00 0.00 H +ATOM 219 CD1 ILE A 13 34.430 33.853 10.493 1.00 0.00 C +ATOM 220 HD11 ILE A 13 35.214 34.713 10.254 1.00 0.00 H +ATOM 221 HD12 ILE A 13 34.452 33.871 11.687 1.00 0.00 H +ATOM 222 HD13 ILE A 13 34.655 32.703 10.351 1.00 0.00 H +ATOM 223 N THR A 14 31.227 34.987 7.306 1.00 0.00 N +ATOM 224 H THR A 14 31.984 35.629 6.650 1.00 0.00 H +ATOM 225 CA THR A 14 30.599 33.927 6.546 1.00 0.00 C +ATOM 226 HA THR A 14 29.501 33.705 6.932 1.00 0.00 H +ATOM 227 C THR A 14 31.487 32.695 6.498 1.00 0.00 C +ATOM 228 O THR A 14 32.709 32.798 6.356 1.00 0.00 O +ATOM 229 CB THR A 14 30.193 34.380 5.135 1.00 0.00 C +ATOM 230 HB THR A 14 29.776 33.521 4.422 1.00 0.00 H +ATOM 231 OG1 THR A 14 31.346 34.618 4.368 1.00 0.00 O +ATOM 232 HG1 THR A 14 31.353 35.698 3.883 1.00 0.00 H +ATOM 233 CG2 THR A 14 29.357 35.650 5.218 1.00 0.00 C +ATOM 234 HG21 THR A 14 28.612 35.798 6.135 1.00 0.00 H +ATOM 235 HG22 THR A 14 28.741 35.646 4.190 1.00 0.00 H +ATOM 236 HG23 THR A 14 29.795 36.763 5.119 1.00 0.00 H +ATOM 237 N LEU A 15 30.867 31.535 6.653 1.00 0.00 N +ATOM 238 H LEU A 15 29.952 31.650 7.384 1.00 0.00 H +ATOM 239 CA LEU A 15 31.574 30.268 6.659 1.00 0.00 C +ATOM 240 HA LEU A 15 32.488 30.581 5.965 1.00 0.00 H +ATOM 241 C LEU A 15 30.953 29.293 5.693 1.00 0.00 C +ATOM 242 O LEU A 15 29.749 29.268 5.515 1.00 0.00 O +ATOM 243 CB LEU A 15 31.540 29.613 8.073 1.00 0.00 C +ATOM 244 HB2 LEU A 15 31.928 28.525 7.836 1.00 0.00 H +ATOM 245 HB3 LEU A 15 30.450 29.551 8.511 1.00 0.00 H +ATOM 246 CG LEU A 15 32.479 30.232 9.099 1.00 0.00 C +ATOM 247 HG LEU A 15 32.096 31.337 9.296 1.00 0.00 H +ATOM 248 CD1 LEU A 15 32.445 29.399 10.377 1.00 0.00 C +ATOM 249 HD11 LEU A 15 33.470 29.149 10.900 1.00 0.00 H +ATOM 250 HD12 LEU A 15 31.579 29.781 11.095 1.00 0.00 H +ATOM 251 HD13 LEU A 15 31.955 28.321 10.201 1.00 0.00 H +ATOM 252 CD2 LEU A 15 33.898 30.284 8.552 1.00 0.00 C +ATOM 253 HD21 LEU A 15 34.139 30.633 7.458 1.00 0.00 H +ATOM 254 HD22 LEU A 15 34.591 30.903 9.268 1.00 0.00 H +ATOM 255 HD23 LEU A 15 34.302 29.199 8.791 1.00 0.00 H +ATOM 256 N GLU A 16 31.767 28.430 5.142 1.00 0.00 N +ATOM 257 H GLU A 16 32.917 28.233 5.343 1.00 0.00 H +ATOM 258 CA GLU A 16 31.260 27.362 4.332 1.00 0.00 C +ATOM 259 HA GLU A 16 30.149 27.457 3.927 1.00 0.00 H +ATOM 260 C GLU A 16 31.403 26.059 5.072 1.00 0.00 C +ATOM 261 O GLU A 16 32.506 25.657 5.430 1.00 0.00 O +ATOM 262 CB GLU A 16 31.865 27.319 2.917 1.00 0.00 C +ATOM 263 HB2 GLU A 16 33.058 27.321 2.836 1.00 0.00 H +ATOM 264 HB3 GLU A 16 31.635 26.280 2.372 1.00 0.00 H +ATOM 265 CG GLU A 16 31.289 28.430 2.006 1.00 0.00 C +ATOM 266 HG2 GLU A 16 30.146 28.735 1.866 1.00 0.00 H +ATOM 267 HG3 GLU A 16 31.920 29.439 2.107 1.00 0.00 H +ATOM 268 CD GLU A 16 31.548 28.212 0.538 1.00 0.00 C +ATOM 269 OE1 GLU A 16 32.591 27.453 0.309 1.00 0.00 O +ATOM 270 OE2 GLU A 16 30.935 28.790 -0.329 1.00 0.00 O +ATOM 271 N VAL A 17 30.263 25.457 5.411 1.00 0.00 N +ATOM 272 H VAL A 17 29.600 26.372 5.763 1.00 0.00 H +ATOM 273 CA VAL A 17 30.253 24.247 6.217 1.00 0.00 C +ATOM 274 HA VAL A 17 31.212 23.707 5.765 1.00 0.00 H +ATOM 275 C VAL A 17 29.270 23.198 5.712 1.00 0.00 C +ATOM 276 O VAL A 17 28.400 23.475 4.885 1.00 0.00 O +ATOM 277 CB VAL A 17 29.925 24.578 7.681 1.00 0.00 C +ATOM 278 HB VAL A 17 30.086 23.568 8.283 1.00 0.00 H +ATOM 279 CG1 VAL A 17 30.903 25.603 8.227 1.00 0.00 C +ATOM 280 HG11 VAL A 17 31.697 26.205 7.581 1.00 0.00 H +ATOM 281 HG12 VAL A 17 30.470 26.393 9.002 1.00 0.00 H +ATOM 282 HG13 VAL A 17 31.602 24.920 8.910 1.00 0.00 H +ATOM 283 CG2 VAL A 17 28.505 25.116 7.779 1.00 0.00 C +ATOM 284 HG21 VAL A 17 28.348 25.446 8.910 1.00 0.00 H +ATOM 285 HG22 VAL A 17 27.810 24.157 7.648 1.00 0.00 H +ATOM 286 HG23 VAL A 17 27.988 25.948 7.106 1.00 0.00 H +ATOM 287 N GLU A 18 29.410 21.991 6.261 1.00 0.00 N +ATOM 288 H GLU A 18 30.480 21.516 6.406 1.00 0.00 H +ATOM 289 CA GLU A 18 28.491 20.905 6.022 1.00 0.00 C +ATOM 290 HA GLU A 18 27.778 21.294 5.159 1.00 0.00 H +ATOM 291 C GLU A 18 27.816 20.529 7.335 1.00 0.00 C +ATOM 292 O GLU A 18 28.434 20.577 8.386 1.00 0.00 O +ATOM 293 CB GLU A 18 29.174 19.678 5.390 1.00 0.00 C +ATOM 294 HB2 GLU A 18 28.470 18.724 5.250 1.00 0.00 H +ATOM 295 HB3 GLU A 18 30.087 19.130 5.931 1.00 0.00 H +ATOM 296 CG GLU A 18 29.768 19.958 3.995 1.00 0.00 C +ATOM 297 HG2 GLU A 18 30.297 18.982 3.545 1.00 0.00 H +ATOM 298 HG3 GLU A 18 30.628 20.757 3.772 1.00 0.00 H +ATOM 299 CD GLU A 18 28.724 20.129 2.908 1.00 0.00 C +ATOM 300 OE1 GLU A 18 27.517 19.957 3.085 1.00 0.00 O +ATOM 301 OE2 GLU A 18 29.247 20.486 1.762 1.00 0.00 O +ATOM 302 N PRO A 19 26.546 20.196 7.279 1.00 0.00 N +ATOM 303 CA PRO A 19 25.827 19.832 8.486 1.00 0.00 C +ATOM 304 HA PRO A 19 25.669 20.865 9.043 1.00 0.00 H +ATOM 305 C PRO A 19 26.501 18.682 9.250 1.00 0.00 C +ATOM 306 O PRO A 19 26.253 18.471 10.440 1.00 0.00 O +ATOM 307 CB PRO A 19 24.403 19.441 8.060 1.00 0.00 C +ATOM 308 HB2 PRO A 19 24.194 18.262 8.035 1.00 0.00 H +ATOM 309 HB3 PRO A 19 23.575 19.912 8.755 1.00 0.00 H +ATOM 310 CG PRO A 19 24.295 19.710 6.564 1.00 0.00 C +ATOM 311 HG2 PRO A 19 23.770 18.804 5.975 1.00 0.00 H +ATOM 312 HG3 PRO A 19 23.347 20.367 6.252 1.00 0.00 H +ATOM 313 CD PRO A 19 25.678 20.147 6.081 1.00 0.00 C +ATOM 314 HD2 PRO A 19 26.084 19.457 5.208 1.00 0.00 H +ATOM 315 HD3 PRO A 19 25.411 21.162 5.526 1.00 0.00 H +ATOM 316 N SER A 20 27.372 17.959 8.558 1.00 0.00 N +ATOM 317 H SER A 20 26.863 17.563 7.556 1.00 0.00 H +ATOM 318 CA SER A 20 28.083 16.845 9.162 1.00 0.00 C +ATOM 319 HA SER A 20 27.428 16.215 9.930 1.00 0.00 H +ATOM 320 C SER A 20 29.309 17.290 9.920 1.00 0.00 C +ATOM 321 O SER A 20 29.978 16.495 10.557 1.00 0.00 O +ATOM 322 CB SER A 20 28.429 15.771 8.151 1.00 0.00 C +ATOM 323 HB2 SER A 20 27.481 15.173 7.723 1.00 0.00 H +ATOM 324 HB3 SER A 20 28.979 14.760 8.477 1.00 0.00 H +ATOM 325 OG SER A 20 28.938 16.362 6.971 1.00 0.00 O +ATOM 326 HG SER A 20 29.872 15.782 6.571 1.00 0.00 H +ATOM 327 N ASP A 21 29.601 18.561 9.843 1.00 0.00 N +ATOM 328 H ASP A 21 28.721 19.275 10.181 1.00 0.00 H +ATOM 329 CA ASP A 21 30.742 19.106 10.536 1.00 0.00 C +ATOM 330 HA ASP A 21 31.587 18.316 10.252 1.00 0.00 H +ATOM 331 C ASP A 21 30.490 19.210 12.010 1.00 0.00 C +ATOM 332 O ASP A 21 29.387 19.521 12.443 1.00 0.00 O +ATOM 333 CB ASP A 21 31.159 20.479 9.972 1.00 0.00 C +ATOM 334 HB2 ASP A 21 30.314 21.266 9.683 1.00 0.00 H +ATOM 335 HB3 ASP A 21 31.760 21.063 10.821 1.00 0.00 H +ATOM 336 CG ASP A 21 31.960 20.380 8.710 1.00 0.00 C +ATOM 337 OD1 ASP A 21 32.539 19.367 8.369 1.00 0.00 O +ATOM 338 OD2 ASP A 21 31.838 21.437 7.951 1.00 0.00 O +ATOM 339 N THR A 22 31.516 18.965 12.777 1.00 0.00 N +ATOM 340 H THR A 22 32.597 18.749 12.356 1.00 0.00 H +ATOM 341 CA THR A 22 31.429 19.080 14.193 1.00 0.00 C +ATOM 342 HA THR A 22 30.460 18.494 14.537 1.00 0.00 H +ATOM 343 C THR A 22 31.597 20.533 14.627 1.00 0.00 C +ATOM 344 O THR A 22 32.104 21.368 13.865 1.00 0.00 O +ATOM 345 CB THR A 22 32.462 18.184 14.894 1.00 0.00 C +ATOM 346 HB THR A 22 32.472 18.049 16.074 1.00 0.00 H +ATOM 347 OG1 THR A 22 33.767 18.603 14.548 1.00 0.00 O +ATOM 348 HG1 THR A 22 34.588 17.953 15.105 1.00 0.00 H +ATOM 349 CG2 THR A 22 32.256 16.731 14.478 1.00 0.00 C +ATOM 350 HG21 THR A 22 31.734 16.349 13.475 1.00 0.00 H +ATOM 351 HG22 THR A 22 33.264 16.145 14.224 1.00 0.00 H +ATOM 352 HG23 THR A 22 31.954 15.982 15.352 1.00 0.00 H +ATOM 353 N ILE A 23 31.166 20.829 15.852 1.00 0.00 N +ATOM 354 H ILE A 23 31.175 19.901 16.583 1.00 0.00 H +ATOM 355 CA ILE A 23 31.309 22.163 16.418 1.00 0.00 C +ATOM 356 HA ILE A 23 30.939 22.889 15.555 1.00 0.00 H +ATOM 357 C ILE A 23 32.789 22.530 16.583 1.00 0.00 C +ATOM 358 O ILE A 23 33.198 23.657 16.359 1.00 0.00 O +ATOM 359 CB ILE A 23 30.565 22.295 17.735 1.00 0.00 C +ATOM 360 HB ILE A 23 30.816 21.399 18.466 1.00 0.00 H +ATOM 361 CG1 ILE A 23 29.088 21.954 17.536 1.00 0.00 C +ATOM 362 HG12 ILE A 23 28.737 20.823 17.412 1.00 0.00 H +ATOM 363 HG13 ILE A 23 28.493 22.184 18.541 1.00 0.00 H +ATOM 364 CG2 ILE A 23 30.707 23.715 18.267 1.00 0.00 C +ATOM 365 HG21 ILE A 23 29.770 24.426 18.450 1.00 0.00 H +ATOM 366 HG22 ILE A 23 31.343 24.443 17.576 1.00 0.00 H +ATOM 367 HG23 ILE A 23 31.139 23.636 19.374 1.00 0.00 H +ATOM 368 CD1 ILE A 23 28.418 22.808 16.468 1.00 0.00 C +ATOM 369 HD11 ILE A 23 28.772 23.915 16.215 1.00 0.00 H +ATOM 370 HD12 ILE A 23 27.247 22.907 16.654 1.00 0.00 H +ATOM 371 HD13 ILE A 23 28.448 22.151 15.474 1.00 0.00 H +ATOM 372 N GLU A 24 33.571 21.535 16.965 1.00 0.00 N +ATOM 373 H GLU A 24 33.320 20.388 16.909 1.00 0.00 H +ATOM 374 CA GLU A 24 35.016 21.659 17.115 1.00 0.00 C +ATOM 375 HA GLU A 24 35.293 22.396 18.005 1.00 0.00 H +ATOM 376 C GLU A 24 35.662 22.129 15.806 1.00 0.00 C +ATOM 377 O GLU A 24 36.560 22.959 15.803 1.00 0.00 O +ATOM 378 CB GLU A 24 35.612 20.297 17.560 1.00 0.00 C +ATOM 379 HB2 GLU A 24 35.129 19.741 18.492 1.00 0.00 H +ATOM 380 HB3 GLU A 24 35.778 19.549 16.645 1.00 0.00 H +ATOM 381 CG GLU A 24 37.062 20.365 18.066 1.00 0.00 C +ATOM 382 HG2 GLU A 24 37.882 20.712 17.272 1.00 0.00 H +ATOM 383 HG3 GLU A 24 37.240 20.760 19.174 1.00 0.00 H +ATOM 384 CD GLU A 24 37.696 18.989 18.182 1.00 0.00 C +ATOM 385 OE1 GLU A 24 37.624 18.138 17.298 1.00 0.00 O +ATOM 386 OE2 GLU A 24 38.203 18.761 19.372 1.00 0.00 O +ATOM 387 N ASN A 25 35.156 21.581 14.682 1.00 0.00 N +ATOM 388 H ASN A 25 34.904 20.431 14.737 1.00 0.00 H +ATOM 389 CA ASN A 25 35.650 21.912 13.347 1.00 0.00 C +ATOM 390 HA ASN A 25 36.824 21.698 13.367 1.00 0.00 H +ATOM 391 C ASN A 25 35.266 23.316 12.924 1.00 0.00 C +ATOM 392 O ASN A 25 36.051 24.024 12.286 1.00 0.00 O +ATOM 393 CB ASN A 25 35.219 20.870 12.292 1.00 0.00 C +ATOM 394 HB2 ASN A 25 34.052 20.688 12.322 1.00 0.00 H +ATOM 395 HB3 ASN A 25 35.977 19.948 12.333 1.00 0.00 H +ATOM 396 CG ASN A 25 35.495 21.312 10.865 1.00 0.00 C +ATOM 397 OD1 ASN A 25 36.583 21.820 10.550 1.00 0.00 O +ATOM 398 ND2 ASN A 25 34.494 21.153 10.003 1.00 0.00 N +ATOM 399 HD21 ASN A 25 33.845 22.087 9.689 1.00 0.00 H +ATOM 400 HD22 ASN A 25 34.948 20.460 9.142 1.00 0.00 H +ATOM 401 N VAL A 26 34.050 23.727 13.292 1.00 0.00 N +ATOM 402 H VAL A 26 33.281 23.012 13.823 1.00 0.00 H +ATOM 403 CA VAL A 26 33.588 25.077 12.998 1.00 0.00 C +ATOM 404 HA VAL A 26 33.703 25.350 11.851 1.00 0.00 H +ATOM 405 C VAL A 26 34.460 26.105 13.699 1.00 0.00 C +ATOM 406 O VAL A 26 34.836 27.126 13.130 1.00 0.00 O +ATOM 407 CB VAL A 26 32.115 25.287 13.367 1.00 0.00 C +ATOM 408 HB VAL A 26 31.861 25.049 14.502 1.00 0.00 H +ATOM 409 CG1 VAL A 26 31.762 26.768 13.255 1.00 0.00 C +ATOM 410 HG11 VAL A 26 30.775 26.978 13.895 1.00 0.00 H +ATOM 411 HG12 VAL A 26 31.434 27.074 12.153 1.00 0.00 H +ATOM 412 HG13 VAL A 26 32.518 27.603 13.627 1.00 0.00 H +ATOM 413 CG2 VAL A 26 31.217 24.466 12.449 1.00 0.00 C +ATOM 414 HG21 VAL A 26 30.126 24.875 12.689 1.00 0.00 H +ATOM 415 HG22 VAL A 26 31.163 23.287 12.575 1.00 0.00 H +ATOM 416 HG23 VAL A 26 31.401 24.677 11.295 1.00 0.00 H +ATOM 417 N LYS A 27 34.774 25.820 14.953 1.00 0.00 N +ATOM 418 H LYS A 27 34.628 24.755 15.431 1.00 0.00 H +ATOM 419 CA LYS A 27 35.603 26.695 15.743 1.00 0.00 C +ATOM 420 HA LYS A 27 35.048 27.739 15.658 1.00 0.00 H +ATOM 421 C LYS A 27 36.998 26.843 15.139 1.00 0.00 C +ATOM 422 O LYS A 27 37.621 27.903 15.225 1.00 0.00 O +ATOM 423 CB LYS A 27 35.687 26.244 17.182 1.00 0.00 C +ATOM 424 HB2 LYS A 27 36.080 25.134 17.351 1.00 0.00 H +ATOM 425 HB3 LYS A 27 36.527 26.955 17.630 1.00 0.00 H +ATOM 426 CG LYS A 27 34.398 26.455 17.959 1.00 0.00 C +ATOM 427 HG2 LYS A 27 33.532 25.816 17.460 1.00 0.00 H +ATOM 428 HG3 LYS A 27 34.013 27.578 17.935 1.00 0.00 H +ATOM 429 CD LYS A 27 34.524 25.995 19.400 1.00 0.00 C +ATOM 430 HD2 LYS A 27 34.662 24.811 19.357 1.00 0.00 H +ATOM 431 HD3 LYS A 27 35.514 26.346 19.962 1.00 0.00 H +ATOM 432 CE LYS A 27 33.326 26.345 20.254 1.00 0.00 C +ATOM 433 HE2 LYS A 27 32.355 25.775 19.877 1.00 0.00 H +ATOM 434 HE3 LYS A 27 33.046 27.495 20.190 1.00 0.00 H +ATOM 435 NZ LYS A 27 33.448 25.833 21.637 1.00 0.00 N +ATOM 436 HZ1 LYS A 27 32.605 25.075 22.021 1.00 0.00 H +ATOM 437 HZ2 LYS A 27 33.584 26.764 22.351 1.00 0.00 H +ATOM 438 HZ3 LYS A 27 34.365 25.086 21.814 1.00 0.00 H +ATOM 439 N ALA A 28 37.481 25.756 14.530 1.00 0.00 N +ATOM 440 H ALA A 28 37.186 24.663 14.855 1.00 0.00 H +ATOM 441 CA ALA A 28 38.776 25.755 13.871 1.00 0.00 C +ATOM 442 HA ALA A 28 39.648 26.126 14.590 1.00 0.00 H +ATOM 443 C ALA A 28 38.750 26.621 12.638 1.00 0.00 C +ATOM 444 O ALA A 28 39.717 27.325 12.324 1.00 0.00 O +ATOM 445 CB ALA A 28 39.206 24.340 13.523 1.00 0.00 C +ATOM 446 HB1 ALA A 28 40.162 23.990 14.158 1.00 0.00 H +ATOM 447 HB2 ALA A 28 39.657 24.320 12.416 1.00 0.00 H +ATOM 448 HB3 ALA A 28 38.682 23.266 13.523 1.00 0.00 H +ATOM 449 N LYS A 29 37.616 26.576 11.939 1.00 0.00 N +ATOM 450 H LYS A 29 36.880 25.670 12.042 1.00 0.00 H +ATOM 451 CA LYS A 29 37.419 27.377 10.758 1.00 0.00 C +ATOM 452 HA LYS A 29 38.369 27.138 10.080 1.00 0.00 H +ATOM 453 C LYS A 29 37.439 28.848 11.101 1.00 0.00 C +ATOM 454 O LYS A 29 38.024 29.659 10.393 1.00 0.00 O +ATOM 455 CB LYS A 29 36.129 27.024 10.041 1.00 0.00 C +ATOM 456 HB2 LYS A 29 35.098 27.230 10.591 1.00 0.00 H +ATOM 457 HB3 LYS A 29 36.195 27.753 9.100 1.00 0.00 H +ATOM 458 CG LYS A 29 36.133 25.631 9.435 1.00 0.00 C +ATOM 459 HG2 LYS A 29 36.710 24.724 9.956 1.00 0.00 H +ATOM 460 HG3 LYS A 29 36.910 25.633 8.524 1.00 0.00 H +ATOM 461 CD LYS A 29 34.745 25.185 8.981 1.00 0.00 C +ATOM 462 HD2 LYS A 29 34.087 24.529 9.728 1.00 0.00 H +ATOM 463 HD3 LYS A 29 34.204 26.160 8.560 1.00 0.00 H +ATOM 464 CE LYS A 29 34.778 24.152 7.860 1.00 0.00 C +ATOM 465 HE2 LYS A 29 33.740 23.620 7.612 1.00 0.00 H +ATOM 466 HE3 LYS A 29 35.531 23.236 8.032 1.00 0.00 H +ATOM 467 NZ LYS A 29 35.007 24.746 6.536 1.00 0.00 N +ATOM 468 HZ1 LYS A 29 35.551 25.808 6.436 1.00 0.00 H +ATOM 469 HZ2 LYS A 29 34.430 24.854 5.493 1.00 0.00 H +ATOM 470 HZ3 LYS A 29 35.895 24.049 6.128 1.00 0.00 H +ATOM 471 N ILE A 30 36.784 29.184 12.203 1.00 0.00 N +ATOM 472 H ILE A 30 36.527 28.400 13.044 1.00 0.00 H +ATOM 473 CA ILE A 30 36.734 30.553 12.667 1.00 0.00 C +ATOM 474 HA ILE A 30 36.412 31.168 11.704 1.00 0.00 H +ATOM 475 C ILE A 30 38.118 31.046 13.042 1.00 0.00 C +ATOM 476 O ILE A 30 38.485 32.184 12.766 1.00 0.00 O +ATOM 477 CB ILE A 30 35.739 30.737 13.838 1.00 0.00 C +ATOM 478 HB ILE A 30 35.991 30.035 14.757 1.00 0.00 H +ATOM 479 CG1 ILE A 30 34.306 30.533 13.352 1.00 0.00 C +ATOM 480 HG12 ILE A 30 33.871 31.455 12.743 1.00 0.00 H +ATOM 481 HG13 ILE A 30 34.321 29.507 12.762 1.00 0.00 H +ATOM 482 CG2 ILE A 30 35.893 32.130 14.445 1.00 0.00 C +ATOM 483 HG21 ILE A 30 34.899 32.718 14.731 1.00 0.00 H +ATOM 484 HG22 ILE A 30 36.654 32.332 15.335 1.00 0.00 H +ATOM 485 HG23 ILE A 30 36.208 32.931 13.615 1.00 0.00 H +ATOM 486 CD1 ILE A 30 33.299 30.386 14.502 1.00 0.00 C +ATOM 487 HD11 ILE A 30 33.177 31.346 15.184 1.00 0.00 H +ATOM 488 HD12 ILE A 30 33.522 29.455 15.208 1.00 0.00 H +ATOM 489 HD13 ILE A 30 32.248 30.110 14.019 1.00 0.00 H +ATOM 490 N GLN A 31 38.892 30.170 13.679 1.00 0.00 N +ATOM 491 H GLN A 31 38.592 29.260 14.359 1.00 0.00 H +ATOM 492 CA GLN A 31 40.243 30.512 14.064 1.00 0.00 C +ATOM 493 HA GLN A 31 40.201 31.546 14.645 1.00 0.00 H +ATOM 494 C GLN A 31 41.083 30.752 12.852 1.00 0.00 C +ATOM 495 O GLN A 31 41.832 31.719 12.767 1.00 0.00 O +ATOM 496 CB GLN A 31 40.891 29.454 14.958 1.00 0.00 C +ATOM 497 HB2 GLN A 31 40.247 29.332 15.948 1.00 0.00 H +ATOM 498 HB3 GLN A 31 40.994 28.352 14.511 1.00 0.00 H +ATOM 499 CG GLN A 31 42.331 29.842 15.362 1.00 0.00 C +ATOM 500 HG2 GLN A 31 42.550 30.911 15.836 1.00 0.00 H +ATOM 501 HG3 GLN A 31 43.085 29.828 14.434 1.00 0.00 H +ATOM 502 CD GLN A 31 43.029 28.776 16.151 1.00 0.00 C +ATOM 503 OE1 GLN A 31 42.742 27.586 15.992 1.00 0.00 O +ATOM 504 NE2 GLN A 31 43.920 29.203 17.057 1.00 0.00 N +ATOM 505 HE21 GLN A 31 44.207 28.456 17.935 1.00 0.00 H +ATOM 506 HE22 GLN A 31 44.948 29.446 16.508 1.00 0.00 H +ATOM 507 N ASP A 32 40.921 29.888 11.898 1.00 0.00 N +ATOM 508 H ASP A 32 41.481 28.891 12.238 1.00 0.00 H +ATOM 509 CA ASP A 32 41.628 29.992 10.683 1.00 0.00 C +ATOM 510 HA ASP A 32 42.814 30.110 10.779 1.00 0.00 H +ATOM 511 C ASP A 32 41.354 31.315 9.975 1.00 0.00 C +ATOM 512 O ASP A 32 42.253 31.920 9.391 1.00 0.00 O +ATOM 513 CB ASP A 32 41.320 28.812 9.759 1.00 0.00 C +ATOM 514 HB2 ASP A 32 41.153 27.690 10.127 1.00 0.00 H +ATOM 515 HB3 ASP A 32 40.510 29.099 8.938 1.00 0.00 H +ATOM 516 CG ASP A 32 42.496 28.389 8.956 1.00 0.00 C +ATOM 517 OD1 ASP A 32 43.571 28.113 9.451 1.00 0.00 O +ATOM 518 OD2 ASP A 32 42.281 28.464 7.669 1.00 0.00 O +ATOM 519 N LYS A 33 40.108 31.770 10.026 1.00 0.00 N +ATOM 520 H LYS A 33 39.167 31.275 10.531 1.00 0.00 H +ATOM 521 CA LYS A 33 39.753 32.958 9.297 1.00 0.00 C +ATOM 522 HA LYS A 33 40.704 33.305 8.661 1.00 0.00 H +ATOM 523 C LYS A 33 39.805 34.293 10.048 1.00 0.00 C +ATOM 524 O LYS A 33 40.056 35.325 9.446 1.00 0.00 O +ATOM 525 CB LYS A 33 38.555 32.794 8.348 1.00 0.00 C +ATOM 526 HB2 LYS A 33 38.813 33.671 7.576 1.00 0.00 H +ATOM 527 HB3 LYS A 33 38.886 31.822 7.747 1.00 0.00 H +ATOM 528 CG LYS A 33 37.220 33.077 8.973 1.00 0.00 C +ATOM 529 HG2 LYS A 33 36.785 31.984 9.153 1.00 0.00 H +ATOM 530 HG3 LYS A 33 37.272 33.398 10.112 1.00 0.00 H +ATOM 531 CD LYS A 33 36.213 33.635 7.971 1.00 0.00 C +ATOM 532 HD2 LYS A 33 36.449 34.798 7.831 1.00 0.00 H +ATOM 533 HD3 LYS A 33 35.089 33.298 8.117 1.00 0.00 H +ATOM 534 CE LYS A 33 36.321 33.004 6.585 1.00 0.00 C +ATOM 535 HE2 LYS A 33 37.348 33.018 5.986 1.00 0.00 H +ATOM 536 HE3 LYS A 33 35.876 31.909 6.534 1.00 0.00 H +ATOM 537 NZ LYS A 33 35.506 33.700 5.571 1.00 0.00 N +ATOM 538 HZ1 LYS A 33 36.198 34.502 5.007 1.00 0.00 H +ATOM 539 HZ2 LYS A 33 35.134 33.113 4.593 1.00 0.00 H +ATOM 540 HZ3 LYS A 33 34.623 34.495 5.720 1.00 0.00 H +ATOM 541 N GLU A 34 39.602 34.266 11.360 1.00 0.00 N +ATOM 542 H GLU A 34 40.113 33.316 11.839 1.00 0.00 H +ATOM 543 CA GLU A 34 39.606 35.502 12.148 1.00 0.00 C +ATOM 544 HA GLU A 34 40.041 36.438 11.548 1.00 0.00 H +ATOM 545 C GLU A 34 40.680 35.534 13.214 1.00 0.00 C +ATOM 546 O GLU A 34 40.911 36.563 13.844 1.00 0.00 O +ATOM 547 CB GLU A 34 38.223 35.809 12.746 1.00 0.00 C +ATOM 548 HB2 GLU A 34 37.827 34.935 13.448 1.00 0.00 H +ATOM 549 HB3 GLU A 34 38.297 36.809 13.394 1.00 0.00 H +ATOM 550 CG GLU A 34 37.140 35.994 11.675 1.00 0.00 C +ATOM 551 HG2 GLU A 34 36.123 36.185 12.264 1.00 0.00 H +ATOM 552 HG3 GLU A 34 37.524 35.480 10.679 1.00 0.00 H +ATOM 553 CD GLU A 34 37.162 37.361 11.059 1.00 0.00 C +ATOM 554 OE1 GLU A 34 37.439 38.368 11.688 1.00 0.00 O +ATOM 555 OE2 GLU A 34 36.967 37.339 9.757 1.00 0.00 O +ATOM 556 N GLY A 35 41.302 34.387 13.442 1.00 0.00 N +ATOM 557 H GLY A 35 42.003 34.310 12.476 1.00 0.00 H +ATOM 558 CA GLY A 35 42.389 34.276 14.387 1.00 0.00 C +ATOM 559 HA2 GLY A 35 43.228 33.465 14.132 1.00 0.00 H +ATOM 560 HA3 GLY A 35 43.053 35.271 14.475 1.00 0.00 H +ATOM 561 C GLY A 35 41.963 34.077 15.836 1.00 0.00 C +ATOM 562 O GLY A 35 42.803 34.061 16.728 1.00 0.00 O +ATOM 563 N ILE A 36 40.659 33.906 16.075 1.00 0.00 N +ATOM 564 H ILE A 36 39.821 33.835 15.242 1.00 0.00 H +ATOM 565 CA ILE A 36 40.166 33.697 17.447 1.00 0.00 C +ATOM 566 HA ILE A 36 40.794 34.596 17.910 1.00 0.00 H +ATOM 567 C ILE A 36 40.374 32.262 17.905 1.00 0.00 C +ATOM 568 O ILE A 36 39.848 31.330 17.304 1.00 0.00 O +ATOM 569 CB ILE A 36 38.692 34.108 17.603 1.00 0.00 C +ATOM 570 HB ILE A 36 38.061 33.423 16.870 1.00 0.00 H +ATOM 571 CG1 ILE A 36 38.502 35.562 17.199 1.00 0.00 C +ATOM 572 HG12 ILE A 36 39.252 36.052 16.403 1.00 0.00 H +ATOM 573 HG13 ILE A 36 38.834 36.423 17.966 1.00 0.00 H +ATOM 574 CG2 ILE A 36 38.243 33.904 19.044 1.00 0.00 C +ATOM 575 HG21 ILE A 36 38.594 34.794 19.753 1.00 0.00 H +ATOM 576 HG22 ILE A 36 38.571 32.883 19.554 1.00 0.00 H +ATOM 577 HG23 ILE A 36 37.057 33.893 18.961 1.00 0.00 H +ATOM 578 CD1 ILE A 36 37.085 35.869 16.731 1.00 0.00 C +ATOM 579 HD11 ILE A 36 37.129 36.921 16.157 1.00 0.00 H +ATOM 580 HD12 ILE A 36 36.579 35.202 15.883 1.00 0.00 H +ATOM 581 HD13 ILE A 36 36.270 36.148 17.554 1.00 0.00 H +ATOM 582 N PRO A 37 41.160 32.085 18.987 1.00 0.00 N +ATOM 583 CA PRO A 37 41.409 30.762 19.523 1.00 0.00 C +ATOM 584 HA PRO A 37 42.208 30.408 18.718 1.00 0.00 H +ATOM 585 C PRO A 37 40.110 30.091 19.935 1.00 0.00 C +ATOM 586 O PRO A 37 39.236 30.723 20.526 1.00 0.00 O +ATOM 587 CB PRO A 37 42.328 30.940 20.744 1.00 0.00 C +ATOM 588 HB2 PRO A 37 43.347 30.333 20.610 1.00 0.00 H +ATOM 589 HB3 PRO A 37 41.915 30.470 21.754 1.00 0.00 H +ATOM 590 CG PRO A 37 42.633 32.431 20.867 1.00 0.00 C +ATOM 591 HG2 PRO A 37 42.822 32.736 22.004 1.00 0.00 H +ATOM 592 HG3 PRO A 37 43.791 32.587 20.584 1.00 0.00 H +ATOM 593 CD PRO A 37 41.858 33.141 19.765 1.00 0.00 C +ATOM 594 HD2 PRO A 37 41.268 34.014 20.315 1.00 0.00 H +ATOM 595 HD3 PRO A 37 42.702 33.618 19.072 1.00 0.00 H +ATOM 596 N PRO A 38 39.977 28.814 19.593 1.00 0.00 N +ATOM 597 CA PRO A 38 38.759 28.075 19.865 1.00 0.00 C +ATOM 598 HA PRO A 38 37.728 28.325 19.342 1.00 0.00 H +ATOM 599 C PRO A 38 38.336 28.062 21.342 1.00 0.00 C +ATOM 600 O PRO A 38 37.141 28.091 21.662 1.00 0.00 O +ATOM 601 CB PRO A 38 38.969 26.658 19.322 1.00 0.00 C +ATOM 602 HB2 PRO A 38 39.258 25.967 20.262 1.00 0.00 H +ATOM 603 HB3 PRO A 38 38.255 25.780 18.934 1.00 0.00 H +ATOM 604 CG PRO A 38 40.238 26.702 18.463 1.00 0.00 C +ATOM 605 HG2 PRO A 38 39.954 26.469 17.329 1.00 0.00 H +ATOM 606 HG3 PRO A 38 40.996 25.804 18.694 1.00 0.00 H +ATOM 607 CD PRO A 38 40.881 28.068 18.686 1.00 0.00 C +ATOM 608 HD2 PRO A 38 41.102 28.432 17.582 1.00 0.00 H +ATOM 609 HD3 PRO A 38 41.934 27.783 19.170 1.00 0.00 H +ATOM 610 N ASP A 39 39.305 28.034 22.225 1.00 0.00 N +ATOM 611 H ASP A 39 40.415 28.370 22.019 1.00 0.00 H +ATOM 612 CA ASP A 39 39.029 28.011 23.651 1.00 0.00 C +ATOM 613 HA ASP A 39 38.380 27.030 23.834 1.00 0.00 H +ATOM 614 C ASP A 39 38.322 29.301 24.157 1.00 0.00 C +ATOM 615 O ASP A 39 37.698 29.314 25.225 1.00 0.00 O +ATOM 616 CB ASP A 39 40.294 27.657 24.477 1.00 0.00 C +ATOM 617 HB2 ASP A 39 41.448 27.417 24.285 1.00 0.00 H +ATOM 618 HB3 ASP A 39 40.055 26.601 24.995 1.00 0.00 H +ATOM 619 CG ASP A 39 40.507 28.549 25.642 1.00 0.00 C +ATOM 620 OD1 ASP A 39 40.846 29.714 25.532 1.00 0.00 O +ATOM 621 OD2 ASP A 39 40.370 27.926 26.796 1.00 0.00 O +ATOM 622 N GLN A 40 38.405 30.365 23.366 1.00 0.00 N +ATOM 623 H GLN A 40 39.507 30.471 22.947 1.00 0.00 H +ATOM 624 CA GLN A 40 37.748 31.621 23.714 1.00 0.00 C +ATOM 625 HA GLN A 40 38.050 31.627 24.862 1.00 0.00 H +ATOM 626 C GLN A 40 36.340 31.704 23.106 1.00 0.00 C +ATOM 627 O GLN A 40 35.555 32.593 23.436 1.00 0.00 O +ATOM 628 CB GLN A 40 38.590 32.844 23.286 1.00 0.00 C +ATOM 629 HB2 GLN A 40 38.688 32.831 22.103 1.00 0.00 H +ATOM 630 HB3 GLN A 40 37.975 33.783 23.669 1.00 0.00 H +ATOM 631 CG GLN A 40 40.015 32.840 23.881 1.00 0.00 C +ATOM 632 HG2 GLN A 40 40.091 32.955 25.072 1.00 0.00 H +ATOM 633 HG3 GLN A 40 40.846 31.977 23.920 1.00 0.00 H +ATOM 634 CD GLN A 40 40.880 34.004 23.398 1.00 0.00 C +ATOM 635 OE1 GLN A 40 42.108 33.987 23.553 1.00 0.00 O +ATOM 636 NE2 GLN A 40 40.235 35.025 22.831 1.00 0.00 N +ATOM 637 HE21 GLN A 40 40.923 35.954 23.128 1.00 0.00 H +ATOM 638 HE22 GLN A 40 39.445 35.339 22.009 1.00 0.00 H +ATOM 639 N GLN A 41 36.043 30.752 22.205 1.00 0.00 N +ATOM 640 H GLN A 41 36.977 30.247 21.701 1.00 0.00 H +ATOM 641 CA GLN A 41 34.788 30.730 21.464 1.00 0.00 C +ATOM 642 HA GLN A 41 34.628 31.885 21.275 1.00 0.00 H +ATOM 643 C GLN A 41 33.609 30.061 22.184 1.00 0.00 C +ATOM 644 O GLN A 41 33.666 28.914 22.584 1.00 0.00 O +ATOM 645 CB GLN A 41 34.957 30.108 20.081 1.00 0.00 C +ATOM 646 HB2 GLN A 41 33.919 30.197 19.508 1.00 0.00 H +ATOM 647 HB3 GLN A 41 35.193 28.951 20.200 1.00 0.00 H +ATOM 648 CG GLN A 41 36.052 30.757 19.235 1.00 0.00 C +ATOM 649 HG2 GLN A 41 35.719 31.793 18.748 1.00 0.00 H +ATOM 650 HG3 GLN A 41 37.151 30.852 19.664 1.00 0.00 H +ATOM 651 CD GLN A 41 36.090 30.184 17.847 1.00 0.00 C +ATOM 652 OE1 GLN A 41 35.073 29.682 17.347 1.00 0.00 O +ATOM 653 NE2 GLN A 41 37.285 30.085 17.292 1.00 0.00 N +ATOM 654 HE21 GLN A 41 37.965 29.122 17.198 1.00 0.00 H +ATOM 655 HE22 GLN A 41 37.692 31.014 16.687 1.00 0.00 H +ATOM 656 N ARG A 42 32.509 30.776 22.200 1.00 0.00 N +ATOM 657 H ARG A 42 32.790 31.893 22.437 1.00 0.00 H +ATOM 658 CA ARG A 42 31.247 30.297 22.713 1.00 0.00 C +ATOM 659 HA ARG A 42 31.327 29.179 23.101 1.00 0.00 H +ATOM 660 C ARG A 42 30.179 30.538 21.646 1.00 0.00 C +ATOM 661 O ARG A 42 29.879 31.692 21.302 1.00 0.00 O +ATOM 662 CB ARG A 42 30.891 30.982 24.051 1.00 0.00 C +ATOM 663 HB2 ARG A 42 31.623 30.677 24.938 1.00 0.00 H +ATOM 664 HB3 ARG A 42 31.006 32.164 24.125 1.00 0.00 H +ATOM 665 CG ARG A 42 29.470 30.713 24.546 1.00 0.00 C +ATOM 666 HG2 ARG A 42 28.578 31.149 23.895 1.00 0.00 H +ATOM 667 HG3 ARG A 42 29.484 29.536 24.708 1.00 0.00 H +ATOM 668 CD ARG A 42 29.238 31.227 25.983 1.00 0.00 C +ATOM 669 HD2 ARG A 42 29.780 32.260 26.248 1.00 0.00 H +ATOM 670 HD3 ARG A 42 29.750 30.722 26.944 1.00 0.00 H +ATOM 671 NE ARG A 42 27.825 31.265 26.363 1.00 0.00 N +ATOM 672 HE ARG A 42 27.017 30.458 26.664 1.00 0.00 H +ATOM 673 CZ ARG A 42 27.107 32.392 26.504 1.00 0.00 C +ATOM 674 NH1 ARG A 42 27.642 33.600 26.311 1.00 0.00 N +ATOM 675 HH11 ARG A 42 26.919 34.524 26.110 1.00 0.00 H +ATOM 676 HH12 ARG A 42 28.245 33.946 27.280 1.00 0.00 H +ATOM 677 NH2 ARG A 42 25.822 32.302 26.842 1.00 0.00 N +ATOM 678 HH21 ARG A 42 24.749 32.464 26.355 1.00 0.00 H +ATOM 679 HH22 ARG A 42 25.631 32.316 28.020 1.00 0.00 H +ATOM 680 N LEU A 43 29.731 29.456 21.013 1.00 0.00 N +ATOM 681 H LEU A 43 29.287 28.825 21.908 1.00 0.00 H +ATOM 682 CA LEU A 43 28.748 29.558 19.917 1.00 0.00 C +ATOM 683 HA LEU A 43 28.744 30.699 19.601 1.00 0.00 H +ATOM 684 C LEU A 43 27.330 29.341 20.395 1.00 0.00 C +ATOM 685 O LEU A 43 27.040 28.379 21.109 1.00 0.00 O +ATOM 686 CB LEU A 43 29.085 28.631 18.728 1.00 0.00 C +ATOM 687 HB2 LEU A 43 28.237 28.659 17.903 1.00 0.00 H +ATOM 688 HB3 LEU A 43 29.250 27.567 19.229 1.00 0.00 H +ATOM 689 CG LEU A 43 30.419 28.961 18.057 1.00 0.00 C +ATOM 690 HG LEU A 43 31.331 29.127 18.803 1.00 0.00 H +ATOM 691 CD1 LEU A 43 30.825 27.823 17.126 1.00 0.00 C +ATOM 692 HD11 LEU A 43 31.356 26.984 17.772 1.00 0.00 H +ATOM 693 HD12 LEU A 43 31.555 28.117 16.238 1.00 0.00 H +ATOM 694 HD13 LEU A 43 29.899 27.280 16.610 1.00 0.00 H +ATOM 695 CD2 LEU A 43 30.299 30.257 17.265 1.00 0.00 C +ATOM 696 HD21 LEU A 43 30.439 31.077 18.107 1.00 0.00 H +ATOM 697 HD22 LEU A 43 31.094 30.385 16.392 1.00 0.00 H +ATOM 698 HD23 LEU A 43 29.277 30.427 16.676 1.00 0.00 H +ATOM 699 N ILE A 44 26.441 30.258 19.994 1.00 0.00 N +ATOM 700 H ILE A 44 26.484 30.233 18.808 1.00 0.00 H +ATOM 701 CA ILE A 44 25.047 30.216 20.403 1.00 0.00 C +ATOM 702 HA ILE A 44 24.916 29.293 21.133 1.00 0.00 H +ATOM 703 C ILE A 44 24.109 30.162 19.217 1.00 0.00 C +ATOM 704 O ILE A 44 24.198 30.978 18.301 1.00 0.00 O +ATOM 705 CB ILE A 44 24.682 31.418 21.290 1.00 0.00 C +ATOM 706 HB ILE A 44 24.617 32.404 20.643 1.00 0.00 H +ATOM 707 CG1 ILE A 44 25.676 31.563 22.448 1.00 0.00 C +ATOM 708 HG12 ILE A 44 25.481 30.823 23.361 1.00 0.00 H +ATOM 709 HG13 ILE A 44 26.740 31.310 21.991 1.00 0.00 H +ATOM 710 CG2 ILE A 44 23.267 31.250 21.832 1.00 0.00 C +ATOM 711 HG21 ILE A 44 23.045 30.540 22.767 1.00 0.00 H +ATOM 712 HG22 ILE A 44 22.845 32.274 22.300 1.00 0.00 H +ATOM 713 HG23 ILE A 44 22.481 31.232 20.936 1.00 0.00 H +ATOM 714 CD1 ILE A 44 25.771 32.991 22.974 1.00 0.00 C +ATOM 715 HD11 ILE A 44 25.653 33.962 22.292 1.00 0.00 H +ATOM 716 HD12 ILE A 44 26.691 33.003 23.733 1.00 0.00 H +ATOM 717 HD13 ILE A 44 24.907 33.251 23.769 1.00 0.00 H +ATOM 718 N PHE A 45 23.170 29.222 19.273 1.00 0.00 N +ATOM 719 H PHE A 45 23.082 28.236 19.907 1.00 0.00 H +ATOM 720 CA PHE A 45 22.139 29.068 18.249 1.00 0.00 C +ATOM 721 HA PHE A 45 22.089 30.117 17.691 1.00 0.00 H +ATOM 722 C PHE A 45 20.823 28.654 18.882 1.00 0.00 C +ATOM 723 O PHE A 45 20.765 27.700 19.646 1.00 0.00 O +ATOM 724 CB PHE A 45 22.548 28.066 17.152 1.00 0.00 C +ATOM 725 HB2 PHE A 45 22.529 26.963 17.595 1.00 0.00 H +ATOM 726 HB3 PHE A 45 23.667 28.330 16.855 1.00 0.00 H +ATOM 727 CG PHE A 45 21.483 27.873 16.067 1.00 0.00 C +ATOM 728 CD1 PHE A 45 21.348 28.793 15.025 1.00 0.00 C +ATOM 729 HD1 PHE A 45 21.437 29.956 15.231 1.00 0.00 H +ATOM 730 CD2 PHE A 45 20.645 26.754 16.074 1.00 0.00 C +ATOM 731 HD2 PHE A 45 20.771 25.832 16.803 1.00 0.00 H +ATOM 732 CE1 PHE A 45 20.386 28.624 14.027 1.00 0.00 C +ATOM 733 HE1 PHE A 45 19.815 29.565 13.577 1.00 0.00 H +ATOM 734 CE2 PHE A 45 19.684 26.560 15.079 1.00 0.00 C +ATOM 735 HE2 PHE A 45 18.795 25.808 15.304 1.00 0.00 H +ATOM 736 CZ PHE A 45 19.563 27.495 14.051 1.00 0.00 C +ATOM 737 HZ PHE A 45 18.419 27.696 13.799 1.00 0.00 H +ATOM 738 N ALA A 46 19.780 29.372 18.563 1.00 0.00 N +ATOM 739 H ALA A 46 19.990 30.499 18.289 1.00 0.00 H +ATOM 740 CA ALA A 46 18.464 29.066 19.098 1.00 0.00 C +ATOM 741 HA ALA A 46 17.607 29.895 19.038 1.00 0.00 H +ATOM 742 C ALA A 46 18.477 28.916 20.626 1.00 0.00 C +ATOM 743 O ALA A 46 17.889 27.990 21.181 1.00 0.00 O +ATOM 744 CB ALA A 46 17.876 27.830 18.426 1.00 0.00 C +ATOM 745 HB1 ALA A 46 17.546 28.225 17.344 1.00 0.00 H +ATOM 746 HB2 ALA A 46 16.773 27.662 18.865 1.00 0.00 H +ATOM 747 HB3 ALA A 46 18.412 26.784 18.246 1.00 0.00 H +ATOM 748 N GLY A 47 19.172 29.836 21.285 1.00 0.00 N +ATOM 749 H GLY A 47 20.163 30.407 20.996 1.00 0.00 H +ATOM 750 CA GLY A 47 19.249 29.873 22.740 1.00 0.00 C +ATOM 751 HA2 GLY A 47 18.156 29.727 23.212 1.00 0.00 H +ATOM 752 HA3 GLY A 47 19.513 30.894 23.307 1.00 0.00 H +ATOM 753 C GLY A 47 20.084 28.748 23.350 1.00 0.00 C +ATOM 754 O GLY A 47 20.100 28.568 24.561 1.00 0.00 O +ATOM 755 N LYS A 48 20.784 28.014 22.512 1.00 0.00 N +ATOM 756 H LYS A 48 21.433 28.772 21.880 1.00 0.00 H +ATOM 757 CA LYS A 48 21.606 26.914 22.987 1.00 0.00 C +ATOM 758 HA LYS A 48 21.345 26.737 24.136 1.00 0.00 H +ATOM 759 C LYS A 48 23.090 27.168 22.803 1.00 0.00 C +ATOM 760 O LYS A 48 23.524 27.629 21.758 1.00 0.00 O +ATOM 761 CB LYS A 48 21.246 25.609 22.292 1.00 0.00 C +ATOM 762 HB2 LYS A 48 21.833 24.741 22.870 1.00 0.00 H +ATOM 763 HB3 LYS A 48 21.565 25.573 21.147 1.00 0.00 H +ATOM 764 CG LYS A 48 19.794 25.241 22.398 1.00 0.00 C +ATOM 765 HG2 LYS A 48 18.943 26.073 22.376 1.00 0.00 H +ATOM 766 HG3 LYS A 48 19.626 24.979 23.555 1.00 0.00 H +ATOM 767 CD LYS A 48 19.483 23.920 21.723 1.00 0.00 C +ATOM 768 HD2 LYS A 48 20.333 23.081 21.781 1.00 0.00 H +ATOM 769 HD3 LYS A 48 18.708 23.343 22.436 1.00 0.00 H +ATOM 770 CE LYS A 48 18.789 24.093 20.390 1.00 0.00 C +ATOM 771 HE2 LYS A 48 19.518 24.798 19.771 1.00 0.00 H +ATOM 772 HE3 LYS A 48 18.661 22.952 20.070 1.00 0.00 H +ATOM 773 NZ LYS A 48 17.474 24.733 20.514 1.00 0.00 N +ATOM 774 HZ1 LYS A 48 16.688 23.901 20.888 1.00 0.00 H +ATOM 775 HZ2 LYS A 48 16.874 24.991 19.509 1.00 0.00 H +ATOM 776 HZ3 LYS A 48 17.031 25.542 21.272 1.00 0.00 H +ATOM 777 N GLN A 49 23.876 26.773 23.799 1.00 0.00 N +ATOM 778 H GLN A 49 23.465 27.254 24.805 1.00 0.00 H +ATOM 779 CA GLN A 49 25.299 26.807 23.661 1.00 0.00 C +ATOM 780 HA GLN A 49 25.469 27.846 23.114 1.00 0.00 H +ATOM 781 C GLN A 49 25.739 25.537 22.977 1.00 0.00 C +ATOM 782 O GLN A 49 25.397 24.439 23.415 1.00 0.00 O +ATOM 783 CB GLN A 49 26.032 27.000 25.000 1.00 0.00 C +ATOM 784 HB2 GLN A 49 25.473 27.892 25.557 1.00 0.00 H +ATOM 785 HB3 GLN A 49 25.875 26.009 25.645 1.00 0.00 H +ATOM 786 CG GLN A 49 27.518 27.390 24.809 1.00 0.00 C +ATOM 787 HG2 GLN A 49 28.089 26.417 24.450 1.00 0.00 H +ATOM 788 HG3 GLN A 49 27.529 28.403 24.192 1.00 0.00 H +ATOM 789 CD GLN A 49 28.257 27.612 26.117 1.00 0.00 C +ATOM 790 OE1 GLN A 49 29.297 26.983 26.379 1.00 0.00 O +ATOM 791 NE2 GLN A 49 27.754 28.546 26.921 1.00 0.00 N +ATOM 792 HE21 GLN A 49 28.469 29.069 27.724 1.00 0.00 H +ATOM 793 HE22 GLN A 49 27.373 27.727 27.707 1.00 0.00 H +ATOM 794 N LEU A 50 26.412 25.685 21.852 1.00 0.00 N +ATOM 795 H LEU A 50 27.331 26.407 22.025 1.00 0.00 H +ATOM 796 CA LEU A 50 26.835 24.541 21.052 1.00 0.00 C +ATOM 797 HA LEU A 50 25.935 23.788 21.197 1.00 0.00 H +ATOM 798 C LEU A 50 28.028 23.800 21.653 1.00 0.00 C +ATOM 799 O LEU A 50 28.992 24.405 22.075 1.00 0.00 O +ATOM 800 CB LEU A 50 27.085 24.936 19.592 1.00 0.00 C +ATOM 801 HB2 LEU A 50 28.170 25.409 19.731 1.00 0.00 H +ATOM 802 HB3 LEU A 50 26.916 23.989 18.885 1.00 0.00 H +ATOM 803 CG LEU A 50 25.977 25.834 19.028 1.00 0.00 C +ATOM 804 HG LEU A 50 25.848 26.866 19.599 1.00 0.00 H +ATOM 805 CD1 LEU A 50 26.278 26.185 17.575 1.00 0.00 C +ATOM 806 HD11 LEU A 50 27.281 25.745 17.116 1.00 0.00 H +ATOM 807 HD12 LEU A 50 25.463 25.905 16.756 1.00 0.00 H +ATOM 808 HD13 LEU A 50 26.327 27.372 17.519 1.00 0.00 H +ATOM 809 CD2 LEU A 50 24.634 25.130 19.127 1.00 0.00 C +ATOM 810 HD21 LEU A 50 24.364 24.420 18.210 1.00 0.00 H +ATOM 811 HD22 LEU A 50 23.768 25.944 19.203 1.00 0.00 H +ATOM 812 HD23 LEU A 50 24.229 24.487 20.043 1.00 0.00 H +ATOM 813 N GLU A 51 27.915 22.449 21.687 1.00 0.00 N +ATOM 814 H GLU A 51 26.871 22.325 22.247 1.00 0.00 H +ATOM 815 CA GLU A 51 28.939 21.563 22.245 1.00 0.00 C +ATOM 816 HA GLU A 51 29.436 22.189 23.128 1.00 0.00 H +ATOM 817 C GLU A 51 29.878 21.024 21.160 1.00 0.00 C +ATOM 818 O GLU A 51 29.431 20.554 20.111 1.00 0.00 O +ATOM 819 CB GLU A 51 28.296 20.411 23.030 1.00 0.00 C +ATOM 820 HB2 GLU A 51 27.508 19.676 22.535 1.00 0.00 H +ATOM 821 HB3 GLU A 51 27.574 20.952 23.816 1.00 0.00 H +ATOM 822 CG GLU A 51 29.302 19.581 23.837 1.00 0.00 C +ATOM 823 HG2 GLU A 51 30.245 20.068 24.358 1.00 0.00 H +ATOM 824 HG3 GLU A 51 29.253 18.545 23.246 1.00 0.00 H +ATOM 825 CD GLU A 51 28.723 19.070 25.128 1.00 0.00 C +ATOM 826 OE1 GLU A 51 27.839 19.891 25.644 1.00 0.00 O +ATOM 827 OE2 GLU A 51 29.036 18.000 25.631 1.00 0.00 O +ATOM 828 N ASP A 52 31.190 21.087 21.450 1.00 0.00 N +ATOM 829 H ASP A 52 31.492 22.121 21.947 1.00 0.00 H +ATOM 830 CA ASP A 52 32.278 20.694 20.511 1.00 0.00 C +ATOM 831 HA ASP A 52 32.578 21.417 19.623 1.00 0.00 H +ATOM 832 C ASP A 52 32.068 19.381 19.769 1.00 0.00 C +ATOM 833 O ASP A 52 32.364 19.279 18.576 1.00 0.00 O +ATOM 834 CB ASP A 52 33.654 20.691 21.198 1.00 0.00 C +ATOM 835 HB2 ASP A 52 34.551 19.978 20.860 1.00 0.00 H +ATOM 836 HB3 ASP A 52 33.630 20.263 22.315 1.00 0.00 H +ATOM 837 CG ASP A 52 34.205 22.060 21.419 1.00 0.00 C +ATOM 838 OD1 ASP A 52 33.601 22.973 20.706 1.00 0.00 O +ATOM 839 OD2 ASP A 52 35.130 22.289 22.167 1.00 0.00 O +ATOM 840 N GLY A 53 31.649 18.354 20.503 1.00 0.00 N +ATOM 841 H GLY A 53 30.893 18.509 21.389 1.00 0.00 H +ATOM 842 CA GLY A 53 31.512 17.006 19.955 1.00 0.00 C +ATOM 843 HA2 GLY A 53 31.456 16.132 20.772 1.00 0.00 H +ATOM 844 HA3 GLY A 53 32.388 16.447 19.364 1.00 0.00 H +ATOM 845 C GLY A 53 30.302 16.793 19.060 1.00 0.00 C +ATOM 846 O GLY A 53 30.228 15.806 18.337 1.00 0.00 O +ATOM 847 N ARG A 54 29.338 17.685 19.134 1.00 0.00 N +ATOM 848 H ARG A 54 29.200 18.451 20.018 1.00 0.00 H +ATOM 849 CA ARG A 54 28.153 17.556 18.304 1.00 0.00 C +ATOM 850 HA ARG A 54 27.972 16.381 18.288 1.00 0.00 H +ATOM 851 C ARG A 54 28.389 18.104 16.923 1.00 0.00 C +ATOM 852 O ARG A 54 29.334 18.853 16.695 1.00 0.00 O +ATOM 853 CB ARG A 54 26.930 18.218 18.926 1.00 0.00 C +ATOM 854 HB2 ARG A 54 27.098 19.382 18.762 1.00 0.00 H +ATOM 855 HB3 ARG A 54 25.866 18.080 18.410 1.00 0.00 H +ATOM 856 CG ARG A 54 26.735 17.874 20.387 1.00 0.00 C +ATOM 857 HG2 ARG A 54 26.042 18.723 20.849 1.00 0.00 H +ATOM 858 HG3 ARG A 54 27.533 17.589 21.224 1.00 0.00 H +ATOM 859 CD ARG A 54 25.852 16.650 20.602 1.00 0.00 C +ATOM 860 HD2 ARG A 54 24.682 16.811 20.384 1.00 0.00 H +ATOM 861 HD3 ARG A 54 25.578 16.354 21.735 1.00 0.00 H +ATOM 862 NE ARG A 54 26.344 15.468 19.921 1.00 0.00 N +ATOM 863 HE ARG A 54 25.375 14.824 19.643 1.00 0.00 H +ATOM 864 CZ ARG A 54 27.252 14.639 20.427 1.00 0.00 C +ATOM 865 NH1 ARG A 54 27.798 14.836 21.625 1.00 0.00 N +ATOM 866 HH11 ARG A 54 28.826 15.124 22.151 1.00 0.00 H +ATOM 867 HH12 ARG A 54 27.260 14.109 22.406 1.00 0.00 H +ATOM 868 NH2 ARG A 54 27.635 13.587 19.709 1.00 0.00 N +ATOM 869 HH21 ARG A 54 28.652 12.994 19.887 1.00 0.00 H +ATOM 870 HH22 ARG A 54 26.877 12.826 19.193 1.00 0.00 H +ATOM 871 N THR A 55 27.501 17.745 16.005 1.00 0.00 N +ATOM 872 H THR A 55 27.309 16.595 16.212 1.00 0.00 H +ATOM 873 CA THR A 55 27.542 18.258 14.643 1.00 0.00 C +ATOM 874 HA THR A 55 28.449 19.016 14.587 1.00 0.00 H +ATOM 875 C THR A 55 26.478 19.318 14.456 1.00 0.00 C +ATOM 876 O THR A 55 25.573 19.442 15.270 1.00 0.00 O +ATOM 877 CB THR A 55 27.363 17.147 13.595 1.00 0.00 C +ATOM 878 HB THR A 55 27.452 17.408 12.441 1.00 0.00 H +ATOM 879 OG1 THR A 55 26.061 16.598 13.690 1.00 0.00 O +ATOM 880 HG1 THR A 55 25.881 16.101 14.733 1.00 0.00 H +ATOM 881 CG2 THR A 55 28.403 16.069 13.795 1.00 0.00 C +ATOM 882 HG21 THR A 55 27.927 15.345 14.603 1.00 0.00 H +ATOM 883 HG22 THR A 55 28.370 15.486 12.763 1.00 0.00 H +ATOM 884 HG23 THR A 55 29.569 16.223 13.944 1.00 0.00 H +ATOM 885 N LEU A 56 26.581 20.071 13.368 1.00 0.00 N +ATOM 886 H LEU A 56 27.545 20.133 12.698 1.00 0.00 H +ATOM 887 CA LEU A 56 25.596 21.096 13.071 1.00 0.00 C +ATOM 888 HA LEU A 56 25.396 21.668 14.091 1.00 0.00 H +ATOM 889 C LEU A 56 24.215 20.492 12.864 1.00 0.00 C +ATOM 890 O LEU A 56 23.215 21.096 13.190 1.00 0.00 O +ATOM 891 CB LEU A 56 25.994 21.970 11.846 1.00 0.00 C +ATOM 892 HB2 LEU A 56 25.217 22.707 11.328 1.00 0.00 H +ATOM 893 HB3 LEU A 56 26.102 21.087 11.063 1.00 0.00 H +ATOM 894 CG LEU A 56 27.355 22.668 11.997 1.00 0.00 C +ATOM 895 HG LEU A 56 28.334 22.096 12.354 1.00 0.00 H +ATOM 896 CD1 LEU A 56 27.784 23.253 10.659 1.00 0.00 C +ATOM 897 HD11 LEU A 56 27.404 24.373 10.569 1.00 0.00 H +ATOM 898 HD12 LEU A 56 28.971 23.204 10.577 1.00 0.00 H +ATOM 899 HD13 LEU A 56 27.345 22.700 9.702 1.00 0.00 H +ATOM 900 CD2 LEU A 56 27.266 23.783 13.041 1.00 0.00 C +ATOM 901 HD21 LEU A 56 28.295 24.149 13.524 1.00 0.00 H +ATOM 902 HD22 LEU A 56 26.713 23.471 14.045 1.00 0.00 H +ATOM 903 HD23 LEU A 56 26.871 24.843 12.666 1.00 0.00 H +ATOM 904 N SER A 57 24.184 19.269 12.312 1.00 0.00 N +ATOM 905 H SER A 57 25.032 18.464 12.163 1.00 0.00 H +ATOM 906 CA SER A 57 22.923 18.586 12.051 1.00 0.00 C +ATOM 907 HA SER A 57 22.247 19.304 11.389 1.00 0.00 H +ATOM 908 C SER A 57 22.177 18.227 13.334 1.00 0.00 C +ATOM 909 O SER A 57 20.944 18.209 13.367 1.00 0.00 O +ATOM 910 CB SER A 57 23.087 17.376 11.138 1.00 0.00 C +ATOM 911 HB2 SER A 57 22.173 16.630 10.917 1.00 0.00 H +ATOM 912 HB3 SER A 57 23.266 17.585 9.977 1.00 0.00 H +ATOM 913 OG SER A 57 23.881 16.401 11.762 1.00 0.00 O +ATOM 914 HG SER A 57 24.334 15.638 10.977 1.00 0.00 H +ATOM 915 N ASP A 58 22.938 17.958 14.397 1.00 0.00 N +ATOM 916 H ASP A 58 24.102 17.794 14.385 1.00 0.00 H +ATOM 917 CA ASP A 58 22.354 17.631 15.704 1.00 0.00 C +ATOM 918 HA ASP A 58 21.656 16.672 15.621 1.00 0.00 H +ATOM 919 C ASP A 58 21.451 18.738 16.185 1.00 0.00 C +ATOM 920 O ASP A 58 20.486 18.509 16.908 1.00 0.00 O +ATOM 921 CB ASP A 58 23.439 17.367 16.769 1.00 0.00 C +ATOM 922 HB2 ASP A 58 22.897 17.041 17.786 1.00 0.00 H +ATOM 923 HB3 ASP A 58 24.016 18.322 17.178 1.00 0.00 H +ATOM 924 CG ASP A 58 24.137 16.061 16.607 1.00 0.00 C +ATOM 925 OD1 ASP A 58 23.428 15.182 15.943 1.00 0.00 O +ATOM 926 OD2 ASP A 58 25.221 15.824 17.102 1.00 0.00 O +ATOM 927 N TYR A 59 21.820 19.956 15.816 1.00 0.00 N +ATOM 928 H TYR A 59 22.991 20.095 15.727 1.00 0.00 H +ATOM 929 CA TYR A 59 21.117 21.151 16.225 1.00 0.00 C +ATOM 930 HA TYR A 59 20.413 20.910 17.156 1.00 0.00 H +ATOM 931 C TYR A 59 20.116 21.642 15.177 1.00 0.00 C +ATOM 932 O TYR A 59 19.454 22.660 15.365 1.00 0.00 O +ATOM 933 CB TYR A 59 22.098 22.270 16.577 1.00 0.00 C +ATOM 934 HB2 TYR A 59 21.728 23.338 16.951 1.00 0.00 H +ATOM 935 HB3 TYR A 59 22.694 22.433 15.564 1.00 0.00 H +ATOM 936 CG TYR A 59 22.950 21.965 17.776 1.00 0.00 C +ATOM 937 CD1 TYR A 59 22.435 22.106 19.061 1.00 0.00 C +ATOM 938 HD1 TYR A 59 21.298 21.964 19.365 1.00 0.00 H +ATOM 939 CD2 TYR A 59 24.282 21.572 17.631 1.00 0.00 C +ATOM 940 HD2 TYR A 59 24.919 21.623 16.636 1.00 0.00 H +ATOM 941 CE1 TYR A 59 23.215 21.850 20.187 1.00 0.00 C +ATOM 942 HE1 TYR A 59 22.650 21.494 21.171 1.00 0.00 H +ATOM 943 CE2 TYR A 59 25.080 21.310 18.746 1.00 0.00 C +ATOM 944 HE2 TYR A 59 26.250 21.442 18.743 1.00 0.00 H +ATOM 945 CZ TYR A 59 24.537 21.446 20.027 1.00 0.00 C +ATOM 946 OH TYR A 59 25.303 21.195 21.128 1.00 0.00 O +ATOM 947 HH TYR A 59 24.766 20.516 21.945 1.00 0.00 H +ATOM 948 N ASN A 60 20.032 20.937 14.073 1.00 0.00 N +ATOM 949 H ASN A 60 20.841 20.270 13.538 1.00 0.00 H +ATOM 950 CA ASN A 60 19.105 21.318 13.019 1.00 0.00 C +ATOM 951 HA ASN A 60 19.206 20.493 12.173 1.00 0.00 H +ATOM 952 C ASN A 60 19.437 22.685 12.415 1.00 0.00 C +ATOM 953 O ASN A 60 18.552 23.451 12.044 1.00 0.00 O +ATOM 954 CB ASN A 60 17.635 21.265 13.495 1.00 0.00 C +ATOM 955 HB2 ASN A 60 17.018 20.714 14.345 1.00 0.00 H +ATOM 956 HB3 ASN A 60 17.388 22.362 13.905 1.00 0.00 H +ATOM 957 CG ASN A 60 16.633 21.300 12.345 1.00 0.00 C +ATOM 958 OD1 ASN A 60 15.603 21.998 12.411 1.00 0.00 O +ATOM 959 ND2 ASN A 60 16.896 20.496 11.319 1.00 0.00 N +ATOM 960 HD21 ASN A 60 16.060 20.734 10.505 1.00 0.00 H +ATOM 961 HD22 ASN A 60 16.619 19.376 11.611 1.00 0.00 H +ATOM 962 N ILE A 61 20.729 22.965 12.320 1.00 0.00 N +ATOM 963 H ILE A 61 21.572 22.408 12.926 1.00 0.00 H +ATOM 964 CA ILE A 61 21.226 24.198 11.711 1.00 0.00 C +ATOM 965 HA ILE A 61 20.454 25.048 12.013 1.00 0.00 H +ATOM 966 C ILE A 61 21.150 24.091 10.183 1.00 0.00 C +ATOM 967 O ILE A 61 21.827 23.264 9.585 1.00 0.00 O +ATOM 968 CB ILE A 61 22.670 24.476 12.153 1.00 0.00 C +ATOM 969 HB ILE A 61 23.185 23.486 11.756 1.00 0.00 H +ATOM 970 CG1 ILE A 61 22.712 24.820 13.637 1.00 0.00 C +ATOM 971 HG12 ILE A 61 22.256 24.568 14.703 1.00 0.00 H +ATOM 972 HG13 ILE A 61 21.983 25.744 13.530 1.00 0.00 H +ATOM 973 CG2 ILE A 61 23.268 25.606 11.329 1.00 0.00 C +ATOM 974 HG21 ILE A 61 23.088 26.635 11.891 1.00 0.00 H +ATOM 975 HG22 ILE A 61 24.447 25.600 11.155 1.00 0.00 H +ATOM 976 HG23 ILE A 61 22.956 25.772 10.193 1.00 0.00 H +ATOM 977 CD1 ILE A 61 24.116 24.748 14.219 1.00 0.00 C +ATOM 978 HD11 ILE A 61 24.749 24.324 13.314 1.00 0.00 H +ATOM 979 HD12 ILE A 61 24.532 25.817 14.512 1.00 0.00 H +ATOM 980 HD13 ILE A 61 24.338 24.027 15.141 1.00 0.00 H +ATOM 981 N GLN A 62 20.268 24.899 9.563 1.00 0.00 N +ATOM 982 H GLN A 62 19.406 25.419 10.182 1.00 0.00 H +ATOM 983 CA GLN A 62 20.070 24.848 8.104 1.00 0.00 C +ATOM 984 HA GLN A 62 20.593 23.815 7.843 1.00 0.00 H +ATOM 985 C GLN A 62 20.831 25.952 7.357 1.00 0.00 C +ATOM 986 O GLN A 62 21.364 26.871 7.960 1.00 0.00 O +ATOM 987 CB GLN A 62 18.581 24.844 7.724 1.00 0.00 C +ATOM 988 HB2 GLN A 62 17.883 25.648 8.272 1.00 0.00 H +ATOM 989 HB3 GLN A 62 18.505 25.417 6.680 1.00 0.00 H +ATOM 990 CG GLN A 62 17.902 23.482 7.952 1.00 0.00 C +ATOM 991 HG2 GLN A 62 17.279 23.649 8.954 1.00 0.00 H +ATOM 992 HG3 GLN A 62 18.268 22.557 7.299 1.00 0.00 H +ATOM 993 CD GLN A 62 16.592 23.347 7.188 1.00 0.00 C +ATOM 994 OE1 GLN A 62 15.709 22.553 7.562 1.00 0.00 O +ATOM 995 NE2 GLN A 62 16.425 24.187 6.163 1.00 0.00 N +ATOM 996 HE21 GLN A 62 16.085 25.329 6.209 1.00 0.00 H +ATOM 997 HE22 GLN A 62 15.441 23.742 5.647 1.00 0.00 H +ATOM 998 N LYS A 63 20.874 25.846 6.031 1.00 0.00 N +ATOM 999 H LYS A 63 21.394 24.833 5.714 1.00 0.00 H +ATOM 1000 CA LYS A 63 21.577 26.821 5.238 1.00 0.00 C +ATOM 1001 HA LYS A 63 22.708 26.622 5.554 1.00 0.00 H +ATOM 1002 C LYS A 63 21.122 28.251 5.533 1.00 0.00 C +ATOM 1003 O LYS A 63 19.945 28.511 5.749 1.00 0.00 O +ATOM 1004 CB LYS A 63 21.557 26.508 3.740 1.00 0.00 C +ATOM 1005 HB2 LYS A 63 21.987 25.489 3.295 1.00 0.00 H +ATOM 1006 HB3 LYS A 63 22.247 27.377 3.314 1.00 0.00 H +ATOM 1007 CG LYS A 63 20.156 26.377 3.162 1.00 0.00 C +ATOM 1008 HG2 LYS A 63 19.256 27.024 3.605 1.00 0.00 H +ATOM 1009 HG3 LYS A 63 19.674 25.303 3.356 1.00 0.00 H +ATOM 1010 CD LYS A 63 20.096 26.717 1.673 1.00 0.00 C +ATOM 1011 HD2 LYS A 63 20.481 26.964 0.566 1.00 0.00 H +ATOM 1012 HD3 LYS A 63 20.483 27.798 1.979 1.00 0.00 H +ATOM 1013 CE LYS A 63 19.165 25.807 0.882 1.00 0.00 C +ATOM 1014 HE2 LYS A 63 19.636 25.403 -0.148 1.00 0.00 H +ATOM 1015 HE3 LYS A 63 18.955 24.687 1.244 1.00 0.00 H +ATOM 1016 NZ LYS A 63 17.913 26.465 0.481 1.00 0.00 N +ATOM 1017 HZ1 LYS A 63 17.247 25.887 -0.330 1.00 0.00 H +ATOM 1018 HZ2 LYS A 63 17.262 26.950 1.355 1.00 0.00 H +ATOM 1019 HZ3 LYS A 63 18.084 27.416 -0.232 1.00 0.00 H +ATOM 1020 N GLU A 64 22.109 29.165 5.580 1.00 0.00 N +ATOM 1021 H GLU A 64 23.162 28.723 5.865 1.00 0.00 H +ATOM 1022 CA GLU A 64 21.885 30.597 5.817 1.00 0.00 C +ATOM 1023 HA GLU A 64 22.891 31.232 5.762 1.00 0.00 H +ATOM 1024 C GLU A 64 21.500 30.967 7.255 1.00 0.00 C +ATOM 1025 O GLU A 64 21.026 32.076 7.528 1.00 0.00 O +ATOM 1026 CB GLU A 64 20.997 31.250 4.765 1.00 0.00 C +ATOM 1027 HB2 GLU A 64 20.569 32.303 5.142 1.00 0.00 H +ATOM 1028 HB3 GLU A 64 19.934 30.720 4.630 1.00 0.00 H +ATOM 1029 CG GLU A 64 21.747 31.463 3.440 1.00 0.00 C +ATOM 1030 HG2 GLU A 64 22.890 31.272 3.152 1.00 0.00 H +ATOM 1031 HG3 GLU A 64 21.699 32.613 3.108 1.00 0.00 H +ATOM 1032 CD GLU A 64 21.012 30.913 2.261 1.00 0.00 C +ATOM 1033 OE1 GLU A 64 19.803 31.014 2.122 1.00 0.00 O +ATOM 1034 OE2 GLU A 64 21.786 30.232 1.452 1.00 0.00 O +ATOM 1035 N SER A 65 21.771 30.053 8.165 1.00 0.00 N +ATOM 1036 H SER A 65 22.454 29.105 8.002 1.00 0.00 H +ATOM 1037 CA SER A 65 21.541 30.274 9.573 1.00 0.00 C +ATOM 1038 HA SER A 65 20.427 30.702 9.600 1.00 0.00 H +ATOM 1039 C SER A 65 22.587 31.214 10.147 1.00 0.00 C +ATOM 1040 O SER A 65 23.698 31.335 9.614 1.00 0.00 O +ATOM 1041 CB SER A 65 21.562 28.961 10.346 1.00 0.00 C +ATOM 1042 HB2 SER A 65 21.481 29.246 11.501 1.00 0.00 H +ATOM 1043 HB3 SER A 65 22.582 28.365 10.224 1.00 0.00 H +ATOM 1044 OG SER A 65 20.422 28.193 10.039 1.00 0.00 O +ATOM 1045 HG SER A 65 19.881 27.982 11.063 1.00 0.00 H +ATOM 1046 N THR A 66 22.243 31.855 11.249 1.00 0.00 N +ATOM 1047 H THR A 66 21.090 32.008 11.496 1.00 0.00 H +ATOM 1048 CA THR A 66 23.162 32.730 11.929 1.00 0.00 C +ATOM 1049 HA THR A 66 24.088 32.911 11.217 1.00 0.00 H +ATOM 1050 C THR A 66 23.486 32.226 13.328 1.00 0.00 C +ATOM 1051 O THR A 66 22.582 31.999 14.154 1.00 0.00 O +ATOM 1052 CB THR A 66 22.659 34.203 11.974 1.00 0.00 C +ATOM 1053 HB THR A 66 21.522 34.232 12.320 1.00 0.00 H +ATOM 1054 OG1 THR A 66 22.559 34.733 10.660 1.00 0.00 O +ATOM 1055 HG1 THR A 66 22.162 35.848 10.633 1.00 0.00 H +ATOM 1056 CG2 THR A 66 23.594 35.046 12.805 1.00 0.00 C +ATOM 1057 HG21 THR A 66 22.950 36.000 13.118 1.00 0.00 H +ATOM 1058 HG22 THR A 66 24.463 35.479 12.118 1.00 0.00 H +ATOM 1059 HG23 THR A 66 24.001 34.673 13.860 1.00 0.00 H +ATOM 1060 N LEU A 67 24.786 32.007 13.579 1.00 0.00 N +ATOM 1061 H LEU A 67 25.155 31.406 12.628 1.00 0.00 H +ATOM 1062 CA LEU A 67 25.264 31.638 14.903 1.00 0.00 C +ATOM 1063 HA LEU A 67 24.308 31.420 15.575 1.00 0.00 H +ATOM 1064 C LEU A 67 25.768 32.869 15.583 1.00 0.00 C +ATOM 1065 O LEU A 67 26.232 33.786 14.926 1.00 0.00 O +ATOM 1066 CB LEU A 67 26.414 30.576 14.882 1.00 0.00 C +ATOM 1067 HB2 LEU A 67 26.441 30.055 15.951 1.00 0.00 H +ATOM 1068 HB3 LEU A 67 27.422 31.161 14.653 1.00 0.00 H +ATOM 1069 CG LEU A 67 26.186 29.390 13.956 1.00 0.00 C +ATOM 1070 HG LEU A 67 26.324 29.599 12.798 1.00 0.00 H +ATOM 1071 CD1 LEU A 67 27.266 28.330 14.208 1.00 0.00 C +ATOM 1072 HD11 LEU A 67 27.256 27.654 15.186 1.00 0.00 H +ATOM 1073 HD12 LEU A 67 27.256 27.510 13.341 1.00 0.00 H +ATOM 1074 HD13 LEU A 67 28.369 28.783 14.158 1.00 0.00 H +ATOM 1075 CD2 LEU A 67 24.811 28.792 14.194 1.00 0.00 C +ATOM 1076 HD21 LEU A 67 23.998 29.327 14.871 1.00 0.00 H +ATOM 1077 HD22 LEU A 67 24.940 27.715 14.662 1.00 0.00 H +ATOM 1078 HD23 LEU A 67 24.243 28.703 13.148 1.00 0.00 H +ATOM 1079 N HIS A 68 25.681 32.891 16.894 1.00 0.00 N +ATOM 1080 H HIS A 68 25.923 31.890 17.465 1.00 0.00 H +ATOM 1081 CA HIS A 68 26.193 34.002 17.667 1.00 0.00 C +ATOM 1082 HA HIS A 68 26.267 34.953 16.960 1.00 0.00 H +ATOM 1083 C HIS A 68 27.495 33.625 18.351 1.00 0.00 C +ATOM 1084 O HIS A 68 27.595 32.581 18.995 1.00 0.00 O +ATOM 1085 CB HIS A 68 25.168 34.521 18.692 1.00 0.00 C +ATOM 1086 HB2 HIS A 68 24.478 34.070 19.550 1.00 0.00 H +ATOM 1087 HB3 HIS A 68 25.588 35.456 19.306 1.00 0.00 H +ATOM 1088 CG HIS A 68 23.971 35.103 18.048 1.00 0.00 C +ATOM 1089 ND1 HIS A 68 23.915 36.442 17.694 1.00 0.00 N +ATOM 1090 CD2 HIS A 68 22.809 34.515 17.663 1.00 0.00 C +ATOM 1091 HD2 HIS A 68 22.286 33.502 17.981 1.00 0.00 H +ATOM 1092 CE1 HIS A 68 22.734 36.635 17.128 1.00 0.00 C +ATOM 1093 HE1 HIS A 68 22.231 37.630 17.540 1.00 0.00 H +ATOM 1094 NE2 HIS A 68 22.048 35.496 17.093 1.00 0.00 N +ATOM 1095 HE2 HIS A 68 20.948 35.586 17.536 1.00 0.00 H +ATOM 1096 N LEU A 69 28.502 34.464 18.176 1.00 0.00 N +ATOM 1097 H LEU A 69 28.112 35.524 18.531 1.00 0.00 H +ATOM 1098 CA LEU A 69 29.800 34.225 18.782 1.00 0.00 C +ATOM 1099 HA LEU A 69 29.780 33.086 19.100 1.00 0.00 H +ATOM 1100 C LEU A 69 30.039 35.139 19.964 1.00 0.00 C +ATOM 1101 O LEU A 69 30.077 36.369 19.824 1.00 0.00 O +ATOM 1102 CB LEU A 69 30.962 34.352 17.745 1.00 0.00 C +ATOM 1103 HB2 LEU A 69 30.339 34.058 16.774 1.00 0.00 H +ATOM 1104 HB3 LEU A 69 31.277 35.480 17.542 1.00 0.00 H +ATOM 1105 CG LEU A 69 32.198 33.457 18.050 1.00 0.00 C +ATOM 1106 HG LEU A 69 32.077 32.312 17.770 1.00 0.00 H +ATOM 1107 CD1 LEU A 69 33.360 33.878 17.170 1.00 0.00 C +ATOM 1108 HD11 LEU A 69 33.131 34.431 16.134 1.00 0.00 H +ATOM 1109 HD12 LEU A 69 34.157 34.687 17.537 1.00 0.00 H +ATOM 1110 HD13 LEU A 69 34.003 32.914 16.898 1.00 0.00 H +ATOM 1111 CD2 LEU A 69 32.596 33.562 19.494 1.00 0.00 C +ATOM 1112 HD21 LEU A 69 32.520 34.712 19.757 1.00 0.00 H +ATOM 1113 HD22 LEU A 69 31.993 32.770 20.145 1.00 0.00 H +ATOM 1114 HD23 LEU A 69 33.688 33.102 19.528 1.00 0.00 H +ATOM 1115 N VAL A 70 30.179 34.534 21.136 1.00 0.00 N +ATOM 1116 H VAL A 70 29.260 33.789 21.251 1.00 0.00 H +ATOM 1117 CA VAL A 70 30.510 35.255 22.331 1.00 0.00 C +ATOM 1118 HA VAL A 70 30.535 36.427 22.143 1.00 0.00 H +ATOM 1119 C VAL A 70 31.902 34.849 22.801 1.00 0.00 C +ATOM 1120 O VAL A 70 32.261 33.673 22.770 1.00 0.00 O +ATOM 1121 CB VAL A 70 29.462 35.087 23.430 1.00 0.00 C +ATOM 1122 HB VAL A 70 29.318 33.971 23.803 1.00 0.00 H +ATOM 1123 CG1 VAL A 70 29.851 35.909 24.654 1.00 0.00 C +ATOM 1124 HG11 VAL A 70 30.633 36.758 24.985 1.00 0.00 H +ATOM 1125 HG12 VAL A 70 28.935 36.525 25.122 1.00 0.00 H +ATOM 1126 HG13 VAL A 70 30.139 35.186 25.567 1.00 0.00 H +ATOM 1127 CG2 VAL A 70 28.096 35.539 22.911 1.00 0.00 C +ATOM 1128 HG21 VAL A 70 27.234 35.676 23.735 1.00 0.00 H +ATOM 1129 HG22 VAL A 70 28.022 36.689 22.579 1.00 0.00 H +ATOM 1130 HG23 VAL A 70 27.510 35.074 21.981 1.00 0.00 H +ATOM 1131 N LEU A 71 32.710 35.821 23.137 1.00 0.00 N +ATOM 1132 H LEU A 71 32.429 36.847 23.660 1.00 0.00 H +ATOM 1133 CA LEU A 71 34.069 35.539 23.550 1.00 0.00 C +ATOM 1134 HA LEU A 71 34.263 34.400 23.295 1.00 0.00 H +ATOM 1135 C LEU A 71 34.212 35.373 25.033 1.00 0.00 C +ATOM 1136 O LEU A 71 33.655 36.122 25.821 1.00 0.00 O +ATOM 1137 CB LEU A 71 35.083 36.561 23.002 1.00 0.00 C +ATOM 1138 HB2 LEU A 71 34.553 37.603 22.758 1.00 0.00 H +ATOM 1139 HB3 LEU A 71 35.713 37.037 23.899 1.00 0.00 H +ATOM 1140 CG LEU A 71 35.879 36.028 21.829 1.00 0.00 C +ATOM 1141 HG LEU A 71 36.899 35.547 22.201 1.00 0.00 H +ATOM 1142 CD1 LEU A 71 34.998 35.133 20.966 1.00 0.00 C +ATOM 1143 HD11 LEU A 71 35.286 35.283 19.820 1.00 0.00 H +ATOM 1144 HD12 LEU A 71 33.930 35.643 20.974 1.00 0.00 H +ATOM 1145 HD13 LEU A 71 35.384 34.042 21.223 1.00 0.00 H +ATOM 1146 CD2 LEU A 71 36.421 37.185 21.002 1.00 0.00 C +ATOM 1147 HD21 LEU A 71 37.337 37.094 20.242 1.00 0.00 H +ATOM 1148 HD22 LEU A 71 35.485 37.646 20.437 1.00 0.00 H +ATOM 1149 HD23 LEU A 71 36.906 37.993 21.739 1.00 0.00 H +ATOM 1150 N ARG A 72 34.981 34.400 25.400 1.00 0.00 N +ATOM 1151 H ARG A 72 36.044 34.492 24.885 1.00 0.00 H +ATOM 1152 CA ARG A 72 35.263 34.138 26.768 1.00 0.00 C +ATOM 1153 HA ARG A 72 34.719 34.882 27.530 1.00 0.00 H +ATOM 1154 C ARG A 72 36.744 34.180 26.998 1.00 0.00 C +ATOM 1155 O ARG A 72 37.457 33.220 26.715 1.00 0.00 O +ATOM 1156 CB ARG A 72 34.699 32.805 27.209 1.00 0.00 C +ATOM 1157 HB2 ARG A 72 34.736 32.886 28.405 1.00 0.00 H +ATOM 1158 HB3 ARG A 72 33.500 32.929 27.268 1.00 0.00 H +ATOM 1159 CG ARG A 72 35.419 31.637 26.571 1.00 0.00 C +ATOM 1160 HG2 ARG A 72 36.426 31.555 25.962 1.00 0.00 H +ATOM 1161 HG3 ARG A 72 34.525 31.602 25.789 1.00 0.00 H +ATOM 1162 CD ARG A 72 35.775 30.548 27.566 1.00 0.00 C +ATOM 1163 HD2 ARG A 72 36.955 30.404 27.705 1.00 0.00 H +ATOM 1164 HD3 ARG A 72 35.666 30.781 28.736 1.00 0.00 H +ATOM 1165 NE ARG A 72 34.772 29.503 27.627 1.00 0.00 N +ATOM 1166 HE ARG A 72 34.537 28.984 28.674 1.00 0.00 H +ATOM 1167 CZ ARG A 72 34.138 29.030 26.563 1.00 0.00 C +ATOM 1168 NH1 ARG A 72 34.402 29.462 25.331 1.00 0.00 N +ATOM 1169 HH11 ARG A 72 33.495 29.921 24.740 1.00 0.00 H +ATOM 1170 HH12 ARG A 72 35.343 28.823 25.010 1.00 0.00 H +ATOM 1171 NH2 ARG A 72 33.235 28.080 26.726 1.00 0.00 N +ATOM 1172 HH21 ARG A 72 32.214 28.290 27.301 1.00 0.00 H +ATOM 1173 HH22 ARG A 72 33.630 26.984 26.978 1.00 0.00 H +ATOM 1174 N LEU A 73 37.221 35.316 27.458 1.00 0.00 N +ATOM 1175 H LEU A 73 36.561 35.961 28.212 1.00 0.00 H +ATOM 1176 CA LEU A 73 38.637 35.489 27.701 1.00 0.00 C +ATOM 1177 HA LEU A 73 39.300 34.778 27.016 1.00 0.00 H +ATOM 1178 C LEU A 73 39.071 34.904 29.027 1.00 0.00 C +ATOM 1179 O LEU A 73 38.318 34.903 30.013 1.00 0.00 O +ATOM 1180 CB LEU A 73 39.086 36.952 27.565 1.00 0.00 C +ATOM 1181 HB2 LEU A 73 40.046 37.186 28.240 1.00 0.00 H +ATOM 1182 HB3 LEU A 73 38.292 37.669 28.103 1.00 0.00 H +ATOM 1183 CG LEU A 73 39.459 37.334 26.137 1.00 0.00 C +ATOM 1184 HG LEU A 73 40.610 37.088 25.933 1.00 0.00 H +ATOM 1185 CD1 LEU A 73 38.466 36.725 25.156 1.00 0.00 C +ATOM 1186 HD11 LEU A 73 38.609 37.360 24.155 1.00 0.00 H +ATOM 1187 HD12 LEU A 73 37.401 37.095 25.545 1.00 0.00 H +ATOM 1188 HD13 LEU A 73 38.816 35.611 24.960 1.00 0.00 H +ATOM 1189 CD2 LEU A 73 39.464 38.850 25.994 1.00 0.00 C +ATOM 1190 HD21 LEU A 73 40.025 39.256 25.016 1.00 0.00 H +ATOM 1191 HD22 LEU A 73 38.430 39.452 26.039 1.00 0.00 H +ATOM 1192 HD23 LEU A 73 40.138 39.427 26.800 1.00 0.00 H +ATOM 1193 N ARG A 74 40.295 34.412 29.045 1.00 0.00 N +ATOM 1194 H ARG A 74 41.211 34.709 28.346 1.00 0.00 H +ATOM 1195 CA ARG A 74 40.874 33.802 30.253 1.00 0.00 C +ATOM 1196 HA ARG A 74 39.988 33.487 30.983 1.00 0.00 H +ATOM 1197 C ARG A 74 41.766 34.829 30.944 1.00 0.00 C +ATOM 1198 O ARG A 74 42.946 34.994 30.583 1.00 0.00 O +ATOM 1199 CB ARG A 74 41.652 32.529 29.923 1.00 0.00 C +ATOM 1200 HB2 ARG A 74 42.782 32.806 29.664 1.00 0.00 H +ATOM 1201 HB3 ARG A 74 41.129 32.042 28.970 1.00 0.00 H +ATOM 1202 CG ARG A 74 41.609 31.444 30.989 1.00 0.00 C +ATOM 1203 HG2 ARG A 74 40.515 31.315 31.458 1.00 0.00 H +ATOM 1204 HG3 ARG A 74 42.326 31.720 31.907 1.00 0.00 H +ATOM 1205 CD ARG A 74 41.897 30.080 30.456 1.00 0.00 C +ATOM 1206 HD2 ARG A 74 41.377 29.669 29.464 1.00 0.00 H +ATOM 1207 HD3 ARG A 74 41.428 29.294 31.232 1.00 0.00 H +ATOM 1208 NE ARG A 74 43.312 29.735 30.563 1.00 0.00 N +ATOM 1209 HE ARG A 74 43.713 29.172 31.532 1.00 0.00 H +ATOM 1210 CZ ARG A 74 44.175 29.905 29.554 1.00 0.00 C +ATOM 1211 NH1 ARG A 74 43.755 30.312 28.356 1.00 0.00 N +ATOM 1212 HH11 ARG A 74 44.199 31.243 27.763 1.00 0.00 H +ATOM 1213 HH12 ARG A 74 43.516 29.360 27.682 1.00 0.00 H +ATOM 1214 NH2 ARG A 74 45.478 29.726 29.763 1.00 0.00 N +ATOM 1215 HH21 ARG A 74 45.914 28.731 30.250 1.00 0.00 H +ATOM 1216 HH22 ARG A 74 46.356 30.440 29.397 1.00 0.00 H +ATOM 1217 N GLY A 75 41.166 35.531 31.898 1.00 0.00 N +ATOM 1218 H GLY A 75 40.106 35.396 32.421 1.00 0.00 H +ATOM 1219 CA GLY A 75 41.846 36.550 32.686 1.00 0.00 C +ATOM 1220 HA2 GLY A 75 42.967 36.824 32.372 1.00 0.00 H +ATOM 1221 HA3 GLY A 75 42.031 35.968 33.715 1.00 0.00 H +ATOM 1222 C GLY A 75 41.252 37.941 32.588 1.00 0.00 C +ATOM 1223 O GLY A 75 41.103 38.523 31.500 1.00 0.00 O +ATOM 1224 N GLY A 76 40.947 38.472 33.757 1.00 0.00 N +ATOM 1225 H GLY A 76 41.172 37.915 34.781 1.00 0.00 H +ATOM 1226 CA GLY A 76 40.374 39.813 33.944 1.00 0.00 C +ATOM 1227 HA2 GLY A 76 39.372 39.927 33.306 1.00 0.00 H +ATOM 1228 HA3 GLY A 76 41.132 40.710 33.731 1.00 0.00 H +ATOM 1229 C GLY A 76 40.032 39.992 35.432 1.00 0.00 C +ATOM 1230 O GLY A 76 38.934 40.525 35.687 1.00 0.00 O +ATOM 1231 OXT GLY A 76 40.863 39.575 36.251 1.00 0.00 O +TER 1232 GLY A 76 +HETATM 1233 O HOH B 1 45.802 29.796 19.825 1.00 0.00 O +HETATM 1234 H1 HOH B 1 46.098 29.223 20.822 1.00 0.00 H +HETATM 1235 H2 HOH B 1 46.833 29.993 19.270 1.00 0.00 H +HETATM 1236 O HOH B 2 19.146 31.703 16.939 1.00 0.00 O +HETATM 1237 H1 HOH B 2 18.374 32.185 17.691 1.00 0.00 H +HETATM 1238 H2 HOH B 2 18.501 31.502 15.964 1.00 0.00 H +HETATM 1239 O HOH B 3 32.107 38.336 19.781 1.00 0.00 O +HETATM 1240 H1 HOH B 3 32.684 37.465 19.218 1.00 0.00 H +HETATM 1241 H2 HOH B 3 32.121 38.022 20.918 1.00 0.00 H +HETATM 1242 O HOH B 4 42.122 27.486 21.918 1.00 0.00 O +HETATM 1243 H1 HOH B 4 43.132 27.827 22.435 1.00 0.00 H +HETATM 1244 H2 HOH B 4 42.318 26.357 21.598 1.00 0.00 H +HETATM 1245 O HOH B 5 21.278 20.677 9.120 1.00 0.00 O +HETATM 1246 H1 HOH B 5 22.254 21.213 9.513 1.00 0.00 H +HETATM 1247 H2 HOH B 5 21.351 20.710 7.935 1.00 0.00 H +HETATM 1248 O HOH B 6 18.990 16.729 11.274 1.00 0.00 O +HETATM 1249 H1 HOH B 6 19.887 17.227 11.843 1.00 0.00 H +HETATM 1250 H2 HOH B 6 18.101 16.680 12.053 1.00 0.00 H +HETATM 1251 O HOH B 7 27.948 15.687 4.623 1.00 0.00 O +HETATM 1252 H1 HOH B 7 28.789 15.476 3.816 1.00 0.00 H +HETATM 1253 H2 HOH B 7 27.017 16.092 4.022 1.00 0.00 H +HETATM 1254 O HOH B 8 20.112 32.706 14.770 1.00 0.00 O +HETATM 1255 H1 HOH B 8 19.411 33.290 14.010 1.00 0.00 H +HETATM 1256 H2 HOH B 8 20.859 33.509 15.203 1.00 0.00 H +HETATM 1257 O HOH B 9 29.979 13.373 11.019 1.00 0.00 O +HETATM 1258 H1 HOH B 9 30.768 12.489 11.074 1.00 0.00 H +HETATM 1259 H2 HOH B 9 29.619 13.530 12.131 1.00 0.00 H +HETATM 1260 O HOH B 10 24.055 27.877 1.386 1.00 0.00 O +HETATM 1261 H1 HOH B 10 23.552 28.885 1.727 1.00 0.00 H +HETATM 1262 H2 HOH B 10 24.037 27.917 0.199 1.00 0.00 H +HETATM 1263 O HOH B 11 19.592 23.243 4.786 1.00 0.00 O +HETATM 1264 H1 HOH B 11 20.239 22.275 4.579 1.00 0.00 H +HETATM 1265 H2 HOH B 11 19.735 23.470 5.921 1.00 0.00 H +HETATM 1266 O HOH B 12 34.502 29.594 4.521 1.00 0.00 O +HETATM 1267 H1 HOH B 12 35.202 28.646 4.641 1.00 0.00 H +HETATM 1268 H2 HOH B 12 34.777 30.060 3.466 1.00 0.00 H +HETATM 1269 O HOH B 13 34.383 18.087 11.241 1.00 0.00 O +HETATM 1270 H1 HOH B 13 35.073 17.513 12.018 1.00 0.00 H +HETATM 1271 H2 HOH B 13 34.541 17.505 10.216 1.00 0.00 H +HETATM 1272 O HOH B 14 30.458 42.527 8.897 1.00 0.00 O +HETATM 1273 H1 HOH B 14 31.036 42.276 7.890 1.00 0.00 H +HETATM 1274 H2 HOH B 14 29.871 43.534 8.667 1.00 0.00 H +HETATM 1275 O HOH B 15 24.542 39.098 10.894 1.00 0.00 O +HETATM 1276 H1 HOH B 15 24.136 38.620 9.895 1.00 0.00 H +HETATM 1277 H2 HOH B 15 24.013 40.159 10.977 1.00 0.00 H +HETATM 1278 O HOH B 16 26.372 43.401 20.008 1.00 0.00 O +HETATM 1279 H1 HOH B 16 26.684 43.747 21.099 1.00 0.00 H +HETATM 1280 H2 HOH B 16 25.263 43.799 19.864 1.00 0.00 H +HETATM 1281 O HOH B 17 33.943 20.297 28.304 1.00 0.00 O +HETATM 1282 H1 HOH B 17 35.080 20.086 28.563 1.00 0.00 H +HETATM 1283 H2 HOH B 17 33.586 21.105 29.095 1.00 0.00 H +HETATM 1284 O HOH B 18 42.722 26.232 12.699 1.00 0.00 O +HETATM 1285 H1 HOH B 18 43.734 26.636 12.226 1.00 0.00 H +HETATM 1286 H2 HOH B 18 43.013 25.195 13.201 1.00 0.00 H +HETATM 1287 O HOH B 19 22.963 14.522 13.083 1.00 0.00 O +HETATM 1288 H1 HOH B 19 23.236 13.396 12.825 1.00 0.00 H +HETATM 1289 H2 HOH B 19 23.282 14.655 14.204 1.00 0.00 H +HETATM 1290 O HOH B 20 35.499 26.430 23.142 1.00 0.00 O +HETATM 1291 H1 HOH B 20 35.711 25.365 23.632 1.00 0.00 H +HETATM 1292 H2 HOH B 20 36.007 27.200 23.878 1.00 0.00 H +HETATM 1293 O HOH B 21 23.653 20.996 3.142 1.00 0.00 O +HETATM 1294 H1 HOH B 21 23.526 19.876 2.785 1.00 0.00 H +HETATM 1295 H2 HOH B 21 22.678 21.256 3.748 1.00 0.00 H +HETATM 1296 O HOH B 22 25.761 21.915 2.455 1.00 0.00 O +HETATM 1297 H1 HOH B 22 26.340 21.127 1.772 1.00 0.00 H +HETATM 1298 H2 HOH B 22 24.702 22.040 1.916 1.00 0.00 H +HETATM 1299 O HOH B 23 33.491 21.799 5.933 1.00 0.00 O +HETATM 1300 H1 HOH B 23 33.260 22.504 5.030 1.00 0.00 H +HETATM 1301 H2 HOH B 23 34.188 20.947 5.502 1.00 0.00 H +HETATM 1302 O HOH B 24 18.580 23.924 17.766 1.00 0.00 O +HETATM 1303 H1 HOH B 24 19.739 23.810 17.606 1.00 0.00 H +HETATM 1304 H2 HOH B 24 18.120 22.868 17.484 1.00 0.00 H +HETATM 1305 O HOH B 25 18.022 27.180 10.469 1.00 0.00 O +HETATM 1306 H1 HOH B 25 17.497 28.137 9.993 1.00 0.00 H +HETATM 1307 H2 HOH B 25 17.120 26.473 10.785 1.00 0.00 H +HETATM 1308 O HOH B 26 34.550 17.175 18.217 1.00 0.00 O +HETATM 1309 H1 HOH B 26 34.960 17.078 19.327 1.00 0.00 H +HETATM 1310 H2 HOH B 26 34.800 16.127 17.714 1.00 0.00 H +HETATM 1311 O HOH B 27 19.759 32.151 20.219 1.00 0.00 O +HETATM 1312 H1 HOH B 27 19.004 32.633 21.003 1.00 0.00 H +HETATM 1313 H2 HOH B 27 20.088 33.057 19.529 1.00 0.00 H +HETATM 1314 O HOH B 28 30.168 26.906 21.968 1.00 0.00 O +HETATM 1315 H1 HOH B 28 29.979 26.159 22.863 1.00 0.00 H +HETATM 1316 H2 HOH B 28 31.309 27.183 22.028 1.00 0.00 H +HETATM 1317 O HOH B 29 44.701 32.269 16.947 1.00 0.00 O +HETATM 1318 H1 HOH B 29 45.597 31.758 17.531 1.00 0.00 H +HETATM 1319 H2 HOH B 29 45.217 33.113 16.289 1.00 0.00 H +HETATM 1320 O HOH B 30 16.155 26.273 13.202 1.00 0.00 O +HETATM 1321 H1 HOH B 30 15.317 26.948 13.705 1.00 0.00 H +HETATM 1322 H2 HOH B 30 16.505 25.526 14.044 1.00 0.00 H +HETATM 1323 O HOH B 31 37.603 22.737 20.459 1.00 0.00 O +HETATM 1324 H1 HOH B 31 37.397 23.521 21.323 1.00 0.00 H +HETATM 1325 H2 HOH B 31 38.494 22.064 20.869 1.00 0.00 H +HETATM 1326 O HOH B 32 28.672 25.592 0.732 1.00 0.00 O +HETATM 1327 H1 HOH B 32 29.177 24.830 -0.031 1.00 0.00 H +HETATM 1328 H2 HOH B 32 28.369 26.530 0.068 1.00 0.00 H +HETATM 1329 O HOH B 33 25.159 18.714 25.182 1.00 0.00 O +HETATM 1330 H1 HOH B 33 24.351 19.557 24.980 1.00 0.00 H +HETATM 1331 H2 HOH B 33 24.969 18.362 26.298 1.00 0.00 H +HETATM 1332 O HOH B 34 21.222 37.952 14.104 1.00 0.00 O +HETATM 1333 H1 HOH B 34 21.422 38.694 13.204 1.00 0.00 H +HETATM 1334 H2 HOH B 34 20.207 38.334 14.594 1.00 0.00 H +HETATM 1335 O HOH B 35 38.103 23.353 17.508 1.00 0.00 O +HETATM 1336 H1 HOH B 35 38.826 23.711 16.640 1.00 0.00 H +HETATM 1337 H2 HOH B 35 38.818 22.784 18.265 1.00 0.00 H +HETATM 1338 O HOH B 36 39.825 45.005 15.496 1.00 0.00 O +HETATM 1339 H1 HOH B 36 39.698 46.142 15.182 1.00 0.00 H +HETATM 1340 H2 HOH B 36 40.996 44.832 15.571 1.00 0.00 H +HETATM 1341 O HOH B 37 40.459 36.986 20.553 1.00 0.00 O +HETATM 1342 H1 HOH B 37 40.232 38.043 21.043 1.00 0.00 H +HETATM 1343 H2 HOH B 37 41.174 37.228 19.635 1.00 0.00 H +HETATM 1344 O HOH B 38 41.241 39.451 12.854 1.00 0.00 O +HETATM 1345 H1 HOH B 38 42.422 39.406 12.749 1.00 0.00 H +HETATM 1346 H2 HOH B 38 41.012 40.509 13.340 1.00 0.00 H +HETATM 1347 O HOH B 39 14.227 20.526 16.317 1.00 0.00 O +HETATM 1348 H1 HOH B 39 13.355 20.538 17.121 1.00 0.00 H +HETATM 1349 H2 HOH B 39 14.355 21.655 15.982 1.00 0.00 H +HETATM 1350 O HOH B 40 31.166 13.343 7.733 1.00 0.00 O +HETATM 1351 H1 HOH B 40 32.027 13.036 6.976 1.00 0.00 H +HETATM 1352 H2 HOH B 40 30.875 12.341 8.295 1.00 0.00 H +HETATM 1353 O HOH B 41 19.979 15.426 12.913 1.00 0.00 O +HETATM 1354 H1 HOH B 41 20.975 15.231 13.506 1.00 0.00 H +HETATM 1355 H2 HOH B 41 19.503 14.348 12.760 1.00 0.00 H +HETATM 1356 O HOH B 42 16.171 24.423 0.825 1.00 0.00 O +HETATM 1357 H1 HOH B 42 16.350 23.353 0.332 1.00 0.00 H +HETATM 1358 H2 HOH B 42 14.991 24.529 0.913 1.00 0.00 H +HETATM 1359 O HOH B 43 31.530 18.147 23.161 1.00 0.00 O +HETATM 1360 H1 HOH B 43 32.409 18.473 23.890 1.00 0.00 H +HETATM 1361 H2 HOH B 43 31.396 16.984 23.361 1.00 0.00 H +HETATM 1362 O HOH B 44 37.833 30.952 1.028 1.00 0.00 O +HETATM 1363 H1 HOH B 44 38.966 30.713 0.773 1.00 0.00 H +HETATM 1364 H2 HOH B 44 37.838 32.047 1.478 1.00 0.00 H +HETATM 1365 O HOH B 45 31.583 16.145 8.106 1.00 0.00 O +HETATM 1366 H1 HOH B 45 32.217 15.534 8.902 1.00 0.00 H +HETATM 1367 H2 HOH B 45 32.334 16.329 7.200 1.00 0.00 H +HETATM 1368 O HOH B 46 40.522 24.601 9.661 1.00 0.00 O +HETATM 1369 H1 HOH B 46 40.858 24.290 8.567 1.00 0.00 H +HETATM 1370 H2 HOH B 46 41.354 24.152 10.376 1.00 0.00 H +HETATM 1371 O HOH B 47 22.649 25.988 26.478 1.00 0.00 O +HETATM 1372 H1 HOH B 47 23.315 25.686 27.412 1.00 0.00 H +HETATM 1373 H2 HOH B 47 21.561 25.591 26.740 1.00 0.00 H +HETATM 1374 O HOH B 48 19.243 16.936 18.568 1.00 0.00 O +HETATM 1375 H1 HOH B 48 20.124 16.600 19.291 1.00 0.00 H +HETATM 1376 H2 HOH B 48 18.250 16.577 19.112 1.00 0.00 H +HETATM 1377 O HOH B 49 37.223 30.073 5.665 1.00 0.00 O +HETATM 1378 H1 HOH B 49 37.485 30.462 6.744 1.00 0.00 H +HETATM 1379 H2 HOH B 49 38.132 30.400 4.975 1.00 0.00 H +HETATM 1380 O HOH B 50 28.062 45.449 18.033 1.00 0.00 O +HETATM 1381 H1 HOH B 50 27.840 45.944 19.089 1.00 0.00 H +HETATM 1382 H2 HOH B 50 27.741 46.271 17.239 1.00 0.00 H +HETATM 1383 O HOH B 51 31.990 21.924 24.188 1.00 0.00 O +HETATM 1384 H1 HOH B 51 32.640 21.169 24.835 1.00 0.00 H +HETATM 1385 H2 HOH B 51 32.143 22.975 24.712 1.00 0.00 H +HETATM 1386 O HOH B 52 38.524 28.743 7.216 1.00 0.00 O +HETATM 1387 H1 HOH B 52 38.251 27.640 6.860 1.00 0.00 H +HETATM 1388 H2 HOH B 52 39.523 29.003 6.622 1.00 0.00 H +HETATM 1389 O HOH B 53 18.656 38.290 9.523 1.00 0.00 O +HETATM 1390 H1 HOH B 53 18.777 37.773 8.464 1.00 0.00 H +HETATM 1391 H2 HOH B 53 18.166 39.346 9.295 1.00 0.00 H +HETATM 1392 O HOH B 54 34.952 41.145 18.049 1.00 0.00 O +HETATM 1393 H1 HOH B 54 35.389 41.148 16.945 1.00 0.00 H +HETATM 1394 H2 HOH B 54 35.653 41.881 18.654 1.00 0.00 H +HETATM 1395 O HOH B 55 31.493 26.263 24.285 1.00 0.00 O +HETATM 1396 H1 HOH B 55 31.292 25.674 25.291 1.00 0.00 H +HETATM 1397 H2 HOH B 55 32.560 26.744 24.436 1.00 0.00 H +HETATM 1398 O HOH B 56 41.915 32.066 6.837 1.00 0.00 O +HETATM 1399 H1 HOH B 56 41.815 32.857 5.957 1.00 0.00 H +HETATM 1400 H2 HOH B 56 42.875 31.424 6.558 1.00 0.00 H +HETATM 1401 O HOH B 57 39.840 37.686 8.052 1.00 0.00 O +HETATM 1402 H1 HOH B 57 40.992 37.654 7.764 1.00 0.00 H +HETATM 1403 H2 HOH B 57 39.638 38.806 8.388 1.00 0.00 H +HETATM 1404 O HOH B 58 20.076 35.383 15.260 1.00 0.00 O +HETATM 1405 H1 HOH B 58 20.628 35.983 14.413 1.00 0.00 H +HETATM 1406 H2 HOH B 58 19.005 35.890 15.360 1.00 0.00 H +HETATM 1407 O HOH B 59 34.896 39.652 6.442 1.00 0.00 O +HETATM 1408 H1 HOH B 59 35.767 39.465 5.659 1.00 0.00 H +HETATM 1409 H2 HOH B 59 33.992 40.067 5.796 1.00 0.00 H +HETATM 1410 O HOH B 60 29.201 24.478 25.313 1.00 0.00 O +HETATM 1411 H1 HOH B 60 28.148 24.019 25.620 1.00 0.00 H +HETATM 1412 H2 HOH B 60 29.971 23.983 26.072 1.00 0.00 H +HETATM 1413 O HOH B 61 35.553 15.850 14.770 1.00 0.00 O +HETATM 1414 H1 HOH B 61 36.477 16.021 14.041 1.00 0.00 H +HETATM 1415 H2 HOH B 61 35.729 14.771 15.235 1.00 0.00 H +HETATM 1416 O HOH B 62 25.394 28.074 28.063 1.00 0.00 O +HETATM 1417 H1 HOH B 62 24.607 28.929 28.307 1.00 0.00 H +HETATM 1418 H2 HOH B 62 25.298 27.306 28.966 1.00 0.00 H +HETATM 1419 O HOH B 63 13.328 23.928 12.663 1.00 0.00 O +HETATM 1420 H1 HOH B 63 12.793 24.974 12.511 1.00 0.00 H +HETATM 1421 H2 HOH B 63 13.687 23.918 13.790 1.00 0.00 H +HETATM 1422 O HOH B 64 32.552 39.183 22.754 1.00 0.00 O +HETATM 1423 H1 HOH B 64 33.264 40.017 22.294 1.00 0.00 H +HETATM 1424 H2 HOH B 64 32.549 39.405 23.923 1.00 0.00 H +HETATM 1425 O HOH B 65 38.420 43.495 17.518 1.00 0.00 O +HETATM 1426 H1 HOH B 65 39.286 43.480 18.328 1.00 0.00 H +HETATM 1427 H2 HOH B 65 37.958 44.586 17.577 1.00 0.00 H +HETATM 1428 O HOH B 66 27.968 37.674 18.702 1.00 0.00 O +HETATM 1429 H1 HOH B 66 26.811 37.944 18.651 1.00 0.00 H +HETATM 1430 H2 HOH B 66 28.289 37.913 19.806 1.00 0.00 H +HETATM 1431 O HOH B 67 37.492 28.437 27.960 1.00 0.00 O +HETATM 1432 H1 HOH B 67 37.123 27.389 28.382 1.00 0.00 H +HETATM 1433 H2 HOH B 67 38.499 28.661 28.546 1.00 0.00 H +HETATM 1434 O HOH B 68 36.971 40.652 19.916 1.00 0.00 O +HETATM 1435 H1 HOH B 68 37.157 40.516 21.079 1.00 0.00 H +HETATM 1436 H2 HOH B 68 37.867 41.336 19.549 1.00 0.00 H +HETATM 1437 O HOH B 69 34.730 39.039 18.688 1.00 0.00 O +HETATM 1438 H1 HOH B 69 35.804 38.918 18.197 1.00 0.00 H +HETATM 1439 H2 HOH B 69 34.906 39.621 19.705 1.00 0.00 H +HETATM 1440 O HOH B 70 17.007 23.331 4.120 1.00 0.00 O +HETATM 1441 H1 HOH B 70 17.134 24.066 3.212 1.00 0.00 H +HETATM 1442 H2 HOH B 70 16.731 22.280 3.634 1.00 0.00 H +HETATM 1443 O HOH B 71 38.325 37.503 5.751 1.00 0.00 O +HETATM 1444 H1 HOH B 71 38.849 38.353 5.113 1.00 0.00 H +HETATM 1445 H2 HOH B 71 38.834 36.490 5.406 1.00 0.00 H +HETATM 1446 O HOH B 72 43.323 35.666 20.889 1.00 0.00 O +HETATM 1447 H1 HOH B 72 44.127 35.951 20.062 1.00 0.00 H +HETATM 1448 H2 HOH B 72 43.715 36.183 21.884 1.00 0.00 H +HETATM 1449 O HOH B 73 43.773 30.017 23.850 1.00 0.00 O +HETATM 1450 H1 HOH B 73 44.594 30.870 23.764 1.00 0.00 H +HETATM 1451 H2 HOH B 73 44.266 29.189 24.544 1.00 0.00 H +HETATM 1452 O HOH B 74 28.899 13.939 15.289 1.00 0.00 O +HETATM 1453 H1 HOH B 74 28.360 13.583 16.287 1.00 0.00 H +HETATM 1454 H2 HOH B 74 30.049 13.722 15.472 1.00 0.00 H +HETATM 1455 O HOH B 75 28.414 11.800 14.801 1.00 0.00 O +HETATM 1456 H1 HOH B 75 28.576 11.344 13.720 1.00 0.00 H +HETATM 1457 H2 HOH B 75 28.092 10.874 15.472 1.00 0.00 H +HETATM 1458 O HOH B 76 16.350 19.053 17.799 1.00 0.00 O +HETATM 1459 H1 HOH B 76 15.626 18.530 18.581 1.00 0.00 H +HETATM 1460 H2 HOH B 76 16.873 19.930 18.400 1.00 0.00 H +HETATM 1461 O HOH B 77 17.571 18.738 14.712 1.00 0.00 O +HETATM 1462 H1 HOH B 77 17.683 18.541 15.870 1.00 0.00 H +HETATM 1463 H2 HOH B 77 18.391 18.068 14.191 1.00 0.00 H +HETATM 1464 O HOH B 78 18.681 16.179 15.125 1.00 0.00 O +HETATM 1465 H1 HOH B 78 19.213 16.417 16.147 1.00 0.00 H +HETATM 1466 H2 HOH B 78 18.014 15.226 15.347 1.00 0.00 H +HETATM 1467 O HOH B 79 18.196 21.259 9.425 1.00 0.00 O +HETATM 1468 H1 HOH B 79 18.285 22.211 10.109 1.00 0.00 H +HETATM 1469 H2 HOH B 79 19.192 21.226 8.796 1.00 0.00 H +HETATM 1470 O HOH B 80 18.826 18.834 10.451 1.00 0.00 O +HETATM 1471 H1 HOH B 80 18.147 18.337 9.613 1.00 0.00 H +HETATM 1472 H2 HOH B 80 19.912 18.845 9.991 1.00 0.00 H +HETATM 1473 O HOH B 81 19.902 37.711 11.253 1.00 0.00 O +HETATM 1474 H1 HOH B 81 19.809 38.865 11.511 1.00 0.00 H +HETATM 1475 H2 HOH B 81 21.002 37.412 11.537 1.00 0.00 H +TER 1476 HOH B 81 +END diff --git a/prody/tests/proteins/test_fixer.py b/prody/tests/proteins/test_fixer.py new file mode 100644 index 000000000..223dc0882 --- /dev/null +++ b/prody/tests/proteins/test_fixer.py @@ -0,0 +1,41 @@ +"""This module contains unit tests for :mod:`~prody.proteins`.""" + +from numpy.testing import * +try: + import numpy.testing.decorators as dec +except ImportError: + from numpy.testing import dec + +from prody import * +from prody import LOGGER +from prody.utilities import which +from prody.tests import TEMPDIR, unittest +from prody.tests.datafiles import * + +import os + +LOGGER.verbosity = 'none' + +PATH_1UBI = pathDatafile('1ubi') +SPLIT_PATH = os.path.split(PATH_1UBI) +EXPECT_PATH = os.path.join(SPLIT_PATH[0], 'addH_' + SPLIT_PATH[1]) + +class TestFixer(unittest.TestCase): + + def setUp(self): + """Set PDB file data and parse the PDB file.""" + + self.ubi_orig = DATA_FILES['1ubi'] + self.ubi_addH = DATA_FILES['1ubi_addH'] + + @dec.slow + def testPDBFixer(self): + + self.filename = addMissingAtoms(PATH_1UBI, method='pdbfixer') + + self.assertEqual(self.filename, EXPECT_PATH, + 'addMissing atoms wrote the file in the wrong place') + + atoms = parsePDB(self.filename) + self.assertEqual(len(atoms.hydrogen), DATA_FILES['1ubi_addH']['n_h'], + 'addMissing atoms did not add the right number of hydrogens')