USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 280 hydrogens (156 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 4 DLE H2 : A 4 DLE N : A 3 ALA C :(H bumps) USER MOD NoAdj-H: A 6 DVA H2 : A 6 DVA N : A 5 ALA C :(H bumps) USER MOD NoAdj-H: A 6 DVA H : A 6 DVA N : A 5 ALA C :(H bumps) USER MOD NoAdj-H: A 8 DVA H2 : A 8 DVA N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 8 DVA H : A 8 DVA N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 10 DLE H2 : A 10 DLE N : A 9 TRP C :(H bumps) USER MOD NoAdj-H: A 10 DLE H : A 10 DLE N : A 9 TRP C :(H bumps) USER MOD NoAdj-H: A 12 DLE H2 : A 12 DLE N : A 11 TRP C :(H bumps) USER MOD NoAdj-H: A 12 DLE H : A 12 DLE N : A 11 TRP C :(H bumps) USER MOD NoAdj-H: A 14 DLE H2 : A 14 DLE N : A 13 TRP C :(H bumps) USER MOD NoAdj-H: A 16 ETA HN2 : A 16 ETA N : A 15 TRP C :(H bumps) USER MOD NoAdj-H: B 4 DLE H2 : B 4 DLE N : B 3 ALA C :(H bumps) USER MOD NoAdj-H: B 6 DVA H2 : B 6 DVA N : B 5 ALA C :(H bumps) USER MOD NoAdj-H: B 6 DVA H : B 6 DVA N : B 5 ALA C :(H bumps) USER MOD NoAdj-H: B 8 DVA H2 : B 8 DVA N : B 7 VAL C :(H bumps) USER MOD NoAdj-H: B 8 DVA H : B 8 DVA N : B 7 VAL C :(H bumps) USER MOD NoAdj-H: B 10 DLE H2 : B 10 DLE N : B 9 TRP C :(H bumps) USER MOD NoAdj-H: B 12 DLE H2 : B 12 DLE N : B 11 TRP C :(H bumps) USER MOD NoAdj-H: B 12 DLE H : B 12 DLE N : B 11 TRP C :(H bumps) USER MOD NoAdj-H: B 14 DLE H2 : B 14 DLE N : B 13 TRP C :(H bumps) USER MOD NoAdj-H: B 16 ETA HN2 : B 16 ETA N : B 15 TRP C :(H bumps) USER MOD Single : A 16 ETA O : rot 180:sc= 0 USER MOD Single : B 16 ETA O : rot 180:sc= 0.0642 USER MOD ----------------------------------------------------------------- HETATM 1 C FVA A 1 14.280 2.819 -2.090 1.00 0.00 C HETATM 2 N FVA A 1 13.182 3.721 -4.105 1.00 0.00 N HETATM 3 O FVA A 1 15.210 2.355 -1.461 1.00 0.00 O HETATM 4 CA FVA A 1 14.308 2.874 -3.618 1.00 0.00 C HETATM 5 CB FVA A 1 15.635 3.476 -4.082 1.00 0.00 C HETATM 6 CG1 FVA A 1 15.711 4.941 -3.649 1.00 0.00 C HETATM 7 CG2 FVA A 1 16.794 2.700 -3.452 1.00 0.00 C HETATM 14 O1 FVA A 1 13.276 4.604 -6.104 1.00 0.00 O HETATM 16 CN FVA A 1 13.098 3.627 -5.405 1.00 0.00 C HETATM 0 HG23 FVA A 1 16.726 2.763 -2.366 1.00 0.00 H new HETATM 0 HG22 FVA A 1 16.742 1.655 -3.759 1.00 0.00 H new HETATM 0 HG21 FVA A 1 17.741 3.128 -3.782 1.00 0.00 H new HETATM 0 HG13 FVA A 1 14.886 5.496 -4.095 1.00 0.00 H new HETATM 0 HG12 FVA A 1 15.645 5.003 -2.563 1.00 0.00 H new HETATM 0 HG11 FVA A 1 16.657 5.370 -3.980 1.00 0.00 H new HETATM 0 HN FVA A 1 12.867 2.666 -5.865 1.00 0.00 H new HETATM 0 HB FVA A 1 15.701 3.414 -5.168 1.00 0.00 H new HETATM 0 HA FVA A 1 14.206 1.866 -4.020 1.00 0.00 H new HETATM 0 H FVA A 1 12.572 4.286 -3.515 1.00 0.00 H new ATOM 20 N GLY A 2 13.221 3.288 -1.489 1.00 0.00 N ATOM 21 CA GLY A 2 13.135 3.261 -0.002 1.00 0.00 C ATOM 22 C GLY A 2 13.318 1.825 0.490 1.00 0.00 C ATOM 23 O GLY A 2 14.393 1.266 0.411 1.00 0.00 O ATOM 0 H GLY A 2 12.412 3.689 -1.964 1.00 0.00 H new ATOM 0 HA2 GLY A 2 13.901 3.906 0.430 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.170 3.649 0.325 1.00 0.00 H new ATOM 27 N ALA A 3 12.281 1.220 0.997 1.00 0.00 N ATOM 28 CA ALA A 3 12.414 -0.178 1.485 1.00 0.00 C ATOM 29 C ALA A 3 11.036 -0.833 1.585 1.00 0.00 C ATOM 30 O ALA A 3 10.022 -0.168 1.674 1.00 0.00 O ATOM 31 CB ALA A 3 13.081 -0.180 2.862 1.00 0.00 C ATOM 0 H ALA A 3 11.353 1.631 1.094 1.00 0.00 H new ATOM 0 HA ALA A 3 13.027 -0.742 0.781 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.178 -1.206 3.218 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.070 0.273 2.788 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.472 0.391 3.562 1.00 0.00 H new HETATM 37 N DLE A 4 10.999 -2.136 1.585 1.00 0.00 N HETATM 38 CA DLE A 4 9.700 -2.856 1.698 1.00 0.00 C HETATM 39 CB DLE A 4 9.846 -3.948 2.755 1.00 0.00 C HETATM 40 CG DLE A 4 9.973 -3.359 4.172 1.00 0.00 C HETATM 41 CD1 DLE A 4 10.306 -1.860 4.137 1.00 0.00 C HETATM 42 CD2 DLE A 4 8.654 -3.567 4.910 1.00 0.00 C HETATM 43 C DLE A 4 9.335 -3.506 0.361 1.00 0.00 C HETATM 44 O DLE A 4 10.052 -4.338 -0.152 1.00 0.00 O HETATM 0 HD23 DLE A 4 7.852 -3.063 4.371 1.00 0.00 H new HETATM 0 HD22 DLE A 4 8.436 -4.633 4.971 1.00 0.00 H new HETATM 0 HD21 DLE A 4 8.731 -3.154 5.916 1.00 0.00 H new HETATM 0 HD13 DLE A 4 11.252 -1.710 3.617 1.00 0.00 H new HETATM 0 HD12 DLE A 4 9.515 -1.324 3.613 1.00 0.00 H new HETATM 0 HD11 DLE A 4 10.387 -1.481 5.156 1.00 0.00 H new HETATM 0 HG DLE A 4 10.788 -3.869 4.685 1.00 0.00 H new HETATM 0 HB3 DLE A 4 8.982 -4.612 2.713 1.00 0.00 H new HETATM 0 HB2 DLE A 4 10.725 -4.554 2.533 1.00 0.00 H new HETATM 0 HA DLE A 4 8.916 -2.151 1.974 1.00 0.00 H new HETATM 0 H DLE A 4 11.788 -2.414 2.168 1.00 0.00 H new ATOM 56 N ALA A 5 8.215 -3.146 -0.197 1.00 0.00 N ATOM 57 CA ALA A 5 7.796 -3.752 -1.494 1.00 0.00 C ATOM 58 C ALA A 5 6.577 -3.005 -2.030 1.00 0.00 C ATOM 59 O ALA A 5 5.495 -3.549 -2.134 1.00 0.00 O ATOM 60 CB ALA A 5 7.431 -5.221 -1.273 1.00 0.00 C ATOM 0 H ALA A 5 7.569 -2.457 0.188 1.00 0.00 H new ATOM 0 HA ALA A 5 8.614 -3.682 -2.211 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.124 -5.666 -2.220 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.297 -5.756 -0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.611 -5.289 -0.558 1.00 0.00 H new HETATM 66 N DVA A 6 6.736 -1.757 -2.364 1.00 0.00 N HETATM 67 CA DVA A 6 5.576 -0.982 -2.881 1.00 0.00 C HETATM 68 CB DVA A 6 5.742 -0.738 -4.375 1.00 0.00 C HETATM 69 CG1 DVA A 6 6.478 -1.918 -5.013 1.00 0.00 C HETATM 70 CG2 DVA A 6 4.360 -0.586 -5.022 1.00 0.00 C HETATM 71 C DVA A 6 5.511 0.359 -2.148 1.00 0.00 C HETATM 72 O DVA A 6 6.482 1.085 -2.089 1.00 0.00 O HETATM 0 HG23 DVA A 6 3.782 -1.497 -4.864 1.00 0.00 H new HETATM 0 HG22 DVA A 6 3.838 0.258 -4.571 1.00 0.00 H new HETATM 0 HG21 DVA A 6 4.476 -0.411 -6.092 1.00 0.00 H new HETATM 0 HG13 DVA A 6 7.461 -2.025 -4.554 1.00 0.00 H new HETATM 0 HG12 DVA A 6 5.904 -2.831 -4.858 1.00 0.00 H new HETATM 0 HG11 DVA A 6 6.595 -1.739 -6.082 1.00 0.00 H new HETATM 0 HB DVA A 6 6.321 0.172 -4.531 1.00 0.00 H new HETATM 0 HA DVA A 6 4.656 -1.543 -2.713 1.00 0.00 H new ATOM 82 N VAL A 7 4.385 0.695 -1.576 1.00 0.00 N ATOM 83 CA VAL A 7 4.281 1.979 -0.837 1.00 0.00 C ATOM 84 C VAL A 7 3.058 1.953 0.085 1.00 0.00 C ATOM 85 O VAL A 7 2.207 2.817 0.040 1.00 0.00 O ATOM 86 CB VAL A 7 4.164 3.168 -1.803 1.00 0.00 C ATOM 87 CG1 VAL A 7 4.996 4.336 -1.273 1.00 0.00 C ATOM 88 CG2 VAL A 7 4.674 2.781 -3.195 1.00 0.00 C ATOM 0 H VAL A 7 3.534 0.133 -1.591 1.00 0.00 H new ATOM 0 HA VAL A 7 5.188 2.100 -0.245 1.00 0.00 H new ATOM 0 HB VAL A 7 3.116 3.457 -1.877 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.914 5.181 -1.957 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.628 4.628 -0.290 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.040 4.033 -1.194 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.584 3.635 -3.866 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.720 2.481 -3.129 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.082 1.952 -3.582 1.00 0.00 H new HETATM 98 N DVA A 8 3.002 0.987 0.953 1.00 0.00 N HETATM 99 CA DVA A 8 1.878 0.894 1.932 1.00 0.00 C HETATM 100 CB DVA A 8 2.452 1.278 3.290 1.00 0.00 C HETATM 101 CG1 DVA A 8 2.898 2.736 3.258 1.00 0.00 C HETATM 102 CG2 DVA A 8 1.412 1.068 4.386 1.00 0.00 C HETATM 103 C DVA A 8 1.340 -0.544 2.023 1.00 0.00 C HETATM 104 O DVA A 8 2.008 -1.482 1.680 1.00 0.00 O HETATM 0 HG23 DVA A 8 0.539 1.687 4.182 1.00 0.00 H new HETATM 0 HG22 DVA A 8 1.115 0.019 4.410 1.00 0.00 H new HETATM 0 HG21 DVA A 8 1.838 1.347 5.350 1.00 0.00 H new HETATM 0 HG13 DVA A 8 3.661 2.866 2.491 1.00 0.00 H new HETATM 0 HG12 DVA A 8 2.043 3.373 3.031 1.00 0.00 H new HETATM 0 HG11 DVA A 8 3.309 3.012 4.229 1.00 0.00 H new HETATM 0 HB DVA A 8 3.311 0.643 3.507 1.00 0.00 H new HETATM 0 HA DVA A 8 1.060 1.545 1.623 1.00 0.00 H new ATOM 114 N TRP A 9 0.147 -0.728 2.518 1.00 0.00 N ATOM 115 CA TRP A 9 -0.386 -2.116 2.666 1.00 0.00 C ATOM 116 C TRP A 9 -1.574 -2.353 1.736 1.00 0.00 C ATOM 117 O TRP A 9 -2.699 -2.453 2.179 1.00 0.00 O ATOM 118 CB TRP A 9 -0.854 -2.312 4.109 1.00 0.00 C ATOM 119 CG TRP A 9 -0.480 -3.677 4.584 1.00 0.00 C ATOM 120 CD1 TRP A 9 -1.352 -4.600 5.040 1.00 0.00 C ATOM 121 CD2 TRP A 9 0.841 -4.284 4.664 1.00 0.00 C ATOM 122 NE1 TRP A 9 -0.653 -5.740 5.395 1.00 0.00 N ATOM 123 CE2 TRP A 9 0.704 -5.594 5.180 1.00 0.00 C ATOM 124 CE3 TRP A 9 2.133 -3.830 4.340 1.00 0.00 C ATOM 125 CZ2 TRP A 9 1.808 -6.425 5.370 1.00 0.00 C ATOM 126 CZ3 TRP A 9 3.247 -4.665 4.530 1.00 0.00 C ATOM 127 CH2 TRP A 9 3.085 -5.959 5.044 1.00 0.00 C ATOM 0 H TRP A 9 -0.480 0.016 2.825 1.00 0.00 H new ATOM 0 HA TRP A 9 0.406 -2.819 2.410 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.402 -1.557 4.753 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.934 -2.179 4.171 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.421 -4.470 5.116 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.086 -6.584 5.769 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.269 -2.835 3.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.677 -7.421 5.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 4.235 -4.307 4.278 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.946 -6.595 5.188 1.00 0.00 H new HETATM 138 N DLE A 10 -1.349 -2.454 0.457 1.00 0.00 N HETATM 139 CA DLE A 10 -2.498 -2.691 -0.463 1.00 0.00 C HETATM 140 CB DLE A 10 -2.448 -4.110 -1.049 1.00 0.00 C HETATM 141 CG DLE A 10 -1.003 -4.549 -1.286 1.00 0.00 C HETATM 142 CD1 DLE A 10 -0.891 -6.061 -1.079 1.00 0.00 C HETATM 143 CD2 DLE A 10 -0.609 -4.208 -2.721 1.00 0.00 C HETATM 144 C DLE A 10 -2.477 -1.654 -1.583 1.00 0.00 C HETATM 145 O DLE A 10 -1.504 -1.496 -2.292 1.00 0.00 O HETATM 0 HD23 DLE A 10 -1.270 -4.730 -3.413 1.00 0.00 H new HETATM 0 HD22 DLE A 10 -0.696 -3.133 -2.877 1.00 0.00 H new HETATM 0 HD21 DLE A 10 0.421 -4.518 -2.899 1.00 0.00 H new HETATM 0 HD13 DLE A 10 -1.185 -6.311 -0.060 1.00 0.00 H new HETATM 0 HD12 DLE A 10 -1.547 -6.574 -1.782 1.00 0.00 H new HETATM 0 HD11 DLE A 10 0.139 -6.376 -1.248 1.00 0.00 H new HETATM 0 HG DLE A 10 -0.343 -4.035 -0.587 1.00 0.00 H new HETATM 0 HB3 DLE A 10 -2.937 -4.807 -0.369 1.00 0.00 H new HETATM 0 HB2 DLE A 10 -3.001 -4.140 -1.988 1.00 0.00 H new HETATM 0 HA DLE A 10 -3.425 -2.594 0.102 1.00 0.00 H new ATOM 157 N TRP A 11 -3.551 -0.932 -1.721 1.00 0.00 N ATOM 158 CA TRP A 11 -3.634 0.125 -2.756 1.00 0.00 C ATOM 159 C TRP A 11 -4.999 0.795 -2.653 1.00 0.00 C ATOM 160 O TRP A 11 -6.014 0.230 -3.004 1.00 0.00 O ATOM 161 CB TRP A 11 -3.441 -0.451 -4.151 1.00 0.00 C ATOM 162 CG TRP A 11 -3.262 0.690 -5.096 1.00 0.00 C ATOM 163 CD1 TRP A 11 -4.229 1.561 -5.433 1.00 0.00 C ATOM 164 CD2 TRP A 11 -2.066 1.117 -5.801 1.00 0.00 C ATOM 165 NE1 TRP A 11 -3.715 2.483 -6.327 1.00 0.00 N ATOM 166 CE2 TRP A 11 -2.380 2.251 -6.583 1.00 0.00 C ATOM 167 CE3 TRP A 11 -0.758 0.627 -5.841 1.00 0.00 C ATOM 168 CZ2 TRP A 11 -1.423 2.878 -7.380 1.00 0.00 C ATOM 169 CZ3 TRP A 11 0.214 1.252 -6.639 1.00 0.00 C ATOM 170 CH2 TRP A 11 -0.119 2.376 -7.411 1.00 0.00 C ATOM 0 H TRP A 11 -4.389 -1.034 -1.148 1.00 0.00 H new ATOM 0 HA TRP A 11 -2.840 0.852 -2.588 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.571 -1.108 -4.176 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.303 -1.053 -4.438 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.244 1.544 -5.065 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.256 3.240 -6.745 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.492 -0.239 -5.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.687 3.744 -7.968 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.222 0.866 -6.659 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.630 2.851 -8.027 1.00 0.00 H new HETATM 181 N DLE A 12 -5.021 1.989 -2.148 1.00 0.00 N HETATM 182 CA DLE A 12 -6.304 2.718 -1.975 1.00 0.00 C HETATM 183 CB DLE A 12 -6.197 4.118 -2.596 1.00 0.00 C HETATM 184 CG DLE A 12 -5.387 4.060 -3.897 1.00 0.00 C HETATM 185 CD1 DLE A 12 -6.331 3.841 -5.081 1.00 0.00 C HETATM 186 CD2 DLE A 12 -4.637 5.380 -4.085 1.00 0.00 C HETATM 187 C DLE A 12 -6.579 2.846 -0.473 1.00 0.00 C HETATM 188 O DLE A 12 -5.677 3.076 0.311 1.00 0.00 O HETATM 0 HD23 DLE A 12 -5.352 6.201 -4.137 1.00 0.00 H new HETATM 0 HD22 DLE A 12 -3.963 5.539 -3.243 1.00 0.00 H new HETATM 0 HD21 DLE A 12 -4.060 5.342 -5.009 1.00 0.00 H new HETATM 0 HD13 DLE A 12 -6.870 2.903 -4.948 1.00 0.00 H new HETATM 0 HD12 DLE A 12 -7.044 4.664 -5.135 1.00 0.00 H new HETATM 0 HD11 DLE A 12 -5.753 3.800 -6.004 1.00 0.00 H new HETATM 0 HG DLE A 12 -4.675 3.236 -3.844 1.00 0.00 H new HETATM 0 HB3 DLE A 12 -7.193 4.512 -2.797 1.00 0.00 H new HETATM 0 HB2 DLE A 12 -5.720 4.800 -1.892 1.00 0.00 H new HETATM 0 HA DLE A 12 -7.112 2.177 -2.467 1.00 0.00 H new ATOM 200 N TRP A 13 -7.807 2.692 -0.057 1.00 0.00 N ATOM 201 CA TRP A 13 -8.111 2.804 1.399 1.00 0.00 C ATOM 202 C TRP A 13 -9.269 1.871 1.767 1.00 0.00 C ATOM 203 O TRP A 13 -10.261 1.791 1.070 1.00 0.00 O ATOM 204 CB TRP A 13 -8.496 4.247 1.733 1.00 0.00 C ATOM 205 CG TRP A 13 -8.272 4.498 3.189 1.00 0.00 C ATOM 206 CD1 TRP A 13 -9.251 4.617 4.116 1.00 0.00 C ATOM 207 CD2 TRP A 13 -7.012 4.660 3.903 1.00 0.00 C ATOM 208 NE1 TRP A 13 -8.672 4.843 5.351 1.00 0.00 N ATOM 209 CE2 TRP A 13 -7.294 4.878 5.272 1.00 0.00 C ATOM 210 CE3 TRP A 13 -5.664 4.640 3.499 1.00 0.00 C ATOM 211 CZ2 TRP A 13 -6.277 5.069 6.208 1.00 0.00 C ATOM 212 CZ3 TRP A 13 -4.637 4.832 4.439 1.00 0.00 C ATOM 213 CH2 TRP A 13 -4.944 5.046 5.791 1.00 0.00 C ATOM 0 H TRP A 13 -8.608 2.495 -0.657 1.00 0.00 H new ATOM 0 HA TRP A 13 -7.226 2.519 1.969 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.902 4.940 1.138 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.541 4.424 1.479 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -10.311 4.547 3.923 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -9.199 4.969 6.215 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -5.417 4.476 2.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.519 5.233 7.248 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.606 4.815 4.119 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.151 5.193 6.509 1.00 0.00 H new HETATM 224 N DLE A 14 -9.150 1.173 2.866 1.00 0.00 N HETATM 225 CA DLE A 14 -10.241 0.250 3.292 1.00 0.00 C HETATM 226 CB DLE A 14 -9.869 -0.394 4.630 1.00 0.00 C HETATM 227 CG DLE A 14 -10.485 0.414 5.773 1.00 0.00 C HETATM 228 CD1 DLE A 14 -12.011 0.336 5.690 1.00 0.00 C HETATM 229 CD2 DLE A 14 -10.019 -0.165 7.111 1.00 0.00 C HETATM 230 C DLE A 14 -10.439 -0.843 2.240 1.00 0.00 C HETATM 231 O DLE A 14 -9.694 -1.801 2.177 1.00 0.00 O HETATM 0 HD23 DLE A 14 -10.336 -1.205 7.188 1.00 0.00 H new HETATM 0 HD22 DLE A 14 -8.932 -0.112 7.172 1.00 0.00 H new HETATM 0 HD21 DLE A 14 -10.456 0.409 7.928 1.00 0.00 H new HETATM 0 HD13 DLE A 14 -12.345 0.744 4.736 1.00 0.00 H new HETATM 0 HD12 DLE A 14 -12.327 -0.704 5.770 1.00 0.00 H new HETATM 0 HD11 DLE A 14 -12.450 0.912 6.505 1.00 0.00 H new HETATM 0 HG DLE A 14 -10.170 1.454 5.694 1.00 0.00 H new HETATM 0 HB3 DLE A 14 -10.228 -1.423 4.663 1.00 0.00 H new HETATM 0 HB2 DLE A 14 -8.785 -0.431 4.739 1.00 0.00 H new HETATM 0 HA DLE A 14 -11.167 0.815 3.401 1.00 0.00 H new HETATM 0 H DLE A 14 -8.322 1.287 3.450 1.00 0.00 H new ATOM 243 N TRP A 15 -11.441 -0.709 1.414 1.00 0.00 N ATOM 244 CA TRP A 15 -11.691 -1.742 0.369 1.00 0.00 C ATOM 245 C TRP A 15 -12.788 -1.249 -0.576 1.00 0.00 C ATOM 246 O TRP A 15 -13.269 -0.139 -0.459 1.00 0.00 O ATOM 247 CB TRP A 15 -12.138 -3.045 1.034 1.00 0.00 C ATOM 248 CG TRP A 15 -11.095 -4.097 0.829 1.00 0.00 C ATOM 249 CD1 TRP A 15 -10.889 -4.773 -0.326 1.00 0.00 C ATOM 250 CD2 TRP A 15 -10.117 -4.608 1.781 1.00 0.00 C ATOM 251 NE1 TRP A 15 -9.848 -5.665 -0.141 1.00 0.00 N ATOM 252 CE2 TRP A 15 -9.339 -5.601 1.141 1.00 0.00 C ATOM 253 CE3 TRP A 15 -9.833 -4.308 3.126 1.00 0.00 C ATOM 254 CZ2 TRP A 15 -8.315 -6.273 1.810 1.00 0.00 C ATOM 255 CZ3 TRP A 15 -8.804 -4.983 3.803 1.00 0.00 C ATOM 256 CH2 TRP A 15 -8.047 -5.964 3.146 1.00 0.00 C ATOM 0 H TRP A 15 -12.097 0.072 1.418 1.00 0.00 H new ATOM 0 HA TRP A 15 -10.775 -1.920 -0.195 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -12.302 -2.884 2.100 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -13.088 -3.373 0.612 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -11.446 -4.638 -1.241 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -9.499 -6.294 -0.864 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -10.410 -3.554 3.641 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -7.734 -7.026 1.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -8.594 -4.745 4.835 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -7.258 -6.480 3.672 1.00 0.00 H new HETATM 267 CA ETA A 16 -14.257 -1.638 -2.462 1.00 0.00 C HETATM 268 N ETA A 16 -13.190 -2.064 -1.513 1.00 0.00 N HETATM 269 CB ETA A 16 -14.413 -2.686 -3.563 1.00 0.00 C HETATM 270 O ETA A 16 -13.631 -2.304 -4.688 1.00 0.00 O HETATM 0 HO ETA A 16 -13.727 -2.975 -5.396 1.00 0.00 H new HETATM 0 HN1 ETA A 16 -12.695 -2.943 -1.663 1.00 0.00 H new HETATM 0 HB2 ETA A 16 -14.095 -3.663 -3.199 1.00 0.00 H new HETATM 0 HB1 ETA A 16 -15.461 -2.778 -3.848 1.00 0.00 H new HETATM 0 HA2 ETA A 16 -15.200 -1.511 -1.931 1.00 0.00 H new HETATM 0 HA1 ETA A 16 -14.004 -0.672 -2.899 1.00 0.00 H new TER 277 ETA A 16 HETATM 278 C FVA B 1 14.428 -4.287 2.177 1.00 0.00 C HETATM 279 N FVA B 1 14.099 -5.578 4.254 1.00 0.00 N HETATM 280 O FVA B 1 15.341 -3.969 1.441 1.00 0.00 O HETATM 281 CA FVA B 1 14.601 -4.291 3.697 1.00 0.00 C HETATM 282 CB FVA B 1 16.082 -4.127 4.040 1.00 0.00 C HETATM 283 CG1 FVA B 1 16.220 -3.560 5.455 1.00 0.00 C HETATM 284 CG2 FVA B 1 16.775 -5.490 3.969 1.00 0.00 C HETATM 291 O1 FVA B 1 13.084 -4.382 5.776 1.00 0.00 O HETATM 293 CN FVA B 1 13.688 -5.393 5.478 1.00 0.00 C HETATM 0 HG23 FVA B 1 16.310 -6.172 4.681 1.00 0.00 H new HETATM 0 HG22 FVA B 1 16.678 -5.896 2.962 1.00 0.00 H new HETATM 0 HG21 FVA B 1 17.831 -5.374 4.213 1.00 0.00 H new HETATM 0 HG13 FVA B 1 15.726 -2.590 5.508 1.00 0.00 H new HETATM 0 HG12 FVA B 1 15.756 -4.243 6.167 1.00 0.00 H new HETATM 0 HG11 FVA B 1 17.276 -3.443 5.699 1.00 0.00 H new HETATM 0 HN FVA B 1 13.887 -6.149 6.237 1.00 0.00 H new HETATM 0 HB FVA B 1 16.546 -3.444 3.328 1.00 0.00 H new HETATM 0 HA FVA B 1 14.034 -3.466 4.129 1.00 0.00 H new HETATM 0 H FVA B 1 14.080 -6.467 3.755 1.00 0.00 H new ATOM 297 N GLY B 2 13.264 -4.637 1.700 1.00 0.00 N ATOM 298 CA GLY B 2 13.034 -4.649 0.227 1.00 0.00 C ATOM 299 C GLY B 2 13.229 -3.237 -0.326 1.00 0.00 C ATOM 300 O GLY B 2 14.220 -2.589 -0.054 1.00 0.00 O ATOM 0 H GLY B 2 12.463 -4.915 2.267 1.00 0.00 H new ATOM 0 HA2 GLY B 2 13.726 -5.340 -0.255 1.00 0.00 H new ATOM 0 HA3 GLY B 2 12.026 -5.002 0.007 1.00 0.00 H new ATOM 304 N ALA B 3 12.300 -2.745 -1.102 1.00 0.00 N ATOM 305 CA ALA B 3 12.466 -1.372 -1.653 1.00 0.00 C ATOM 306 C ALA B 3 11.111 -0.669 -1.779 1.00 0.00 C ATOM 307 O ALA B 3 10.067 -1.294 -1.862 1.00 0.00 O ATOM 308 CB ALA B 3 13.127 -1.452 -3.031 1.00 0.00 C ATOM 0 H ALA B 3 11.444 -3.229 -1.375 1.00 0.00 H new ATOM 0 HA ALA B 3 13.094 -0.798 -0.971 1.00 0.00 H new ATOM 0 HB1 ALA B 3 13.249 -0.447 -3.435 1.00 0.00 H new ATOM 0 HB2 ALA B 3 14.104 -1.927 -2.939 1.00 0.00 H new ATOM 0 HB3 ALA B 3 12.500 -2.039 -3.702 1.00 0.00 H new HETATM 314 N DLE B 4 11.130 0.639 -1.811 1.00 0.00 N HETATM 315 CA DLE B 4 9.864 1.409 -1.951 1.00 0.00 C HETATM 316 CB DLE B 4 10.048 2.464 -3.036 1.00 0.00 C HETATM 317 CG DLE B 4 10.150 1.834 -4.439 1.00 0.00 C HETATM 318 CD1 DLE B 4 10.367 0.315 -4.370 1.00 0.00 C HETATM 319 CD2 DLE B 4 8.863 2.126 -5.205 1.00 0.00 C HETATM 320 C DLE B 4 9.523 2.114 -0.637 1.00 0.00 C HETATM 321 O DLE B 4 10.233 2.985 -0.179 1.00 0.00 O HETATM 0 HD23 DLE B 4 8.016 1.698 -4.669 1.00 0.00 H new HETATM 0 HD22 DLE B 4 8.729 3.204 -5.294 1.00 0.00 H new HETATM 0 HD21 DLE B 4 8.924 1.685 -6.200 1.00 0.00 H new HETATM 0 HD13 DLE B 4 11.292 0.104 -3.833 1.00 0.00 H new HETATM 0 HD12 DLE B 4 9.530 -0.149 -3.848 1.00 0.00 H new HETATM 0 HD11 DLE B 4 10.433 -0.089 -5.380 1.00 0.00 H new HETATM 0 HG DLE B 4 11.011 2.270 -4.947 1.00 0.00 H new HETATM 0 HB3 DLE B 4 9.210 3.161 -3.011 1.00 0.00 H new HETATM 0 HB2 DLE B 4 10.949 3.042 -2.831 1.00 0.00 H new HETATM 0 HA DLE B 4 9.057 0.724 -2.211 1.00 0.00 H new HETATM 0 H DLE B 4 11.932 0.865 -2.399 1.00 0.00 H new ATOM 333 N ALA B 5 8.426 1.751 -0.044 1.00 0.00 N ATOM 334 CA ALA B 5 8.000 2.390 1.231 1.00 0.00 C ATOM 335 C ALA B 5 6.716 1.710 1.691 1.00 0.00 C ATOM 336 O ALA B 5 5.664 2.316 1.768 1.00 0.00 O ATOM 337 CB ALA B 5 7.735 3.878 0.996 1.00 0.00 C ATOM 0 H ALA B 5 7.796 1.028 -0.392 1.00 0.00 H new ATOM 0 HA ALA B 5 8.778 2.286 1.987 1.00 0.00 H new ATOM 0 HB1 ALA B 5 7.423 4.344 1.931 1.00 0.00 H new ATOM 0 HB2 ALA B 5 8.646 4.358 0.638 1.00 0.00 H new ATOM 0 HB3 ALA B 5 6.947 3.994 0.252 1.00 0.00 H new HETATM 343 N DVA B 6 6.788 0.445 1.965 1.00 0.00 N HETATM 344 CA DVA B 6 5.569 -0.288 2.382 1.00 0.00 C HETATM 345 CB DVA B 6 5.802 -0.993 3.719 1.00 0.00 C HETATM 346 CG1 DVA B 6 6.900 -0.274 4.506 1.00 0.00 C HETATM 347 CG2 DVA B 6 4.504 -0.985 4.536 1.00 0.00 C HETATM 348 C DVA B 6 5.258 -1.324 1.303 1.00 0.00 C HETATM 349 O DVA B 6 5.842 -1.305 0.239 1.00 0.00 O HETATM 0 HG23 DVA B 6 4.195 0.044 4.718 1.00 0.00 H new HETATM 0 HG22 DVA B 6 3.723 -1.506 3.983 1.00 0.00 H new HETATM 0 HG21 DVA B 6 4.671 -1.488 5.489 1.00 0.00 H new HETATM 0 HG13 DVA B 6 7.826 -0.283 3.930 1.00 0.00 H new HETATM 0 HG12 DVA B 6 6.599 0.757 4.692 1.00 0.00 H new HETATM 0 HG11 DVA B 6 7.059 -0.783 5.457 1.00 0.00 H new HETATM 0 HB DVA B 6 6.111 -2.021 3.529 1.00 0.00 H new HETATM 0 HA DVA B 6 4.738 0.407 2.504 1.00 0.00 H new ATOM 359 N VAL B 7 4.359 -2.230 1.553 1.00 0.00 N ATOM 360 CA VAL B 7 4.058 -3.250 0.516 1.00 0.00 C ATOM 361 C VAL B 7 2.762 -2.931 -0.251 1.00 0.00 C ATOM 362 O VAL B 7 1.753 -3.593 -0.097 1.00 0.00 O ATOM 363 CB VAL B 7 3.937 -4.626 1.171 1.00 0.00 C ATOM 364 CG1 VAL B 7 4.006 -5.712 0.096 1.00 0.00 C ATOM 365 CG2 VAL B 7 5.086 -4.820 2.163 1.00 0.00 C ATOM 0 H VAL B 7 3.826 -2.309 2.419 1.00 0.00 H new ATOM 0 HA VAL B 7 4.878 -3.243 -0.202 1.00 0.00 H new ATOM 0 HB VAL B 7 2.985 -4.695 1.697 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.920 -6.693 0.564 1.00 0.00 H new ATOM 0 HG12 VAL B 7 3.189 -5.575 -0.613 1.00 0.00 H new ATOM 0 HG13 VAL B 7 4.958 -5.643 -0.430 1.00 0.00 H new ATOM 0 HG21 VAL B 7 5.001 -5.801 2.631 1.00 0.00 H new ATOM 0 HG22 VAL B 7 6.037 -4.751 1.636 1.00 0.00 H new ATOM 0 HG23 VAL B 7 5.039 -4.047 2.930 1.00 0.00 H new HETATM 375 N DVA B 8 2.820 -1.975 -1.136 1.00 0.00 N HETATM 376 CA DVA B 8 1.635 -1.662 -2.000 1.00 0.00 C HETATM 377 CB DVA B 8 1.982 -2.217 -3.371 1.00 0.00 C HETATM 378 CG1 DVA B 8 2.108 -3.736 -3.289 1.00 0.00 C HETATM 379 CG2 DVA B 8 0.914 -1.833 -4.387 1.00 0.00 C HETATM 380 C DVA B 8 1.364 -0.148 -2.156 1.00 0.00 C HETATM 381 O DVA B 8 2.062 0.539 -2.877 1.00 0.00 O HETATM 0 HG23 DVA B 8 -0.048 -2.238 -4.074 1.00 0.00 H new HETATM 0 HG22 DVA B 8 0.847 -0.747 -4.451 1.00 0.00 H new HETATM 0 HG21 DVA B 8 1.178 -2.239 -5.364 1.00 0.00 H new HETATM 0 HG13 DVA B 8 2.895 -3.998 -2.582 1.00 0.00 H new HETATM 0 HG12 DVA B 8 1.162 -4.162 -2.954 1.00 0.00 H new HETATM 0 HG11 DVA B 8 2.357 -4.134 -4.273 1.00 0.00 H new HETATM 0 HB DVA B 8 2.932 -1.793 -3.695 1.00 0.00 H new HETATM 0 HA DVA B 8 0.741 -2.091 -1.547 1.00 0.00 H new ATOM 391 N TRP B 9 0.324 0.379 -1.555 1.00 0.00 N ATOM 392 CA TRP B 9 0.031 1.834 -1.747 1.00 0.00 C ATOM 393 C TRP B 9 -1.107 2.287 -0.825 1.00 0.00 C ATOM 394 O TRP B 9 -2.254 2.166 -1.167 1.00 0.00 O ATOM 395 CB TRP B 9 -0.418 2.070 -3.196 1.00 0.00 C ATOM 396 CG TRP B 9 -0.475 3.534 -3.475 1.00 0.00 C ATOM 397 CD1 TRP B 9 -1.612 4.246 -3.563 1.00 0.00 C ATOM 398 CD2 TRP B 9 0.616 4.469 -3.712 1.00 0.00 C ATOM 399 NE1 TRP B 9 -1.297 5.566 -3.829 1.00 0.00 N ATOM 400 CE2 TRP B 9 0.067 5.754 -3.930 1.00 0.00 C ATOM 401 CE3 TRP B 9 2.014 4.330 -3.754 1.00 0.00 C ATOM 402 CZ2 TRP B 9 0.875 6.864 -4.182 1.00 0.00 C ATOM 403 CZ3 TRP B 9 2.832 5.444 -4.008 1.00 0.00 C ATOM 404 CH2 TRP B 9 2.264 6.708 -4.221 1.00 0.00 C ATOM 0 H TRP B 9 -0.324 -0.125 -0.950 1.00 0.00 H new ATOM 0 HA TRP B 9 0.935 2.398 -1.516 1.00 0.00 H new ATOM 0 HB2 TRP B 9 0.275 1.586 -3.884 1.00 0.00 H new ATOM 0 HB3 TRP B 9 -1.397 1.621 -3.361 1.00 0.00 H new ATOM 0 HD1 TRP B 9 -2.610 3.851 -3.445 1.00 0.00 H new ATOM 0 HE1 TRP B 9 -1.987 6.309 -3.937 1.00 0.00 H new ATOM 0 HE3 TRP B 9 2.462 3.361 -3.590 1.00 0.00 H new ATOM 0 HZ2 TRP B 9 0.431 7.835 -4.345 1.00 0.00 H new ATOM 0 HZ3 TRP B 9 3.905 5.326 -4.039 1.00 0.00 H new ATOM 0 HH2 TRP B 9 2.899 7.560 -4.415 1.00 0.00 H new HETATM 415 N DLE B 10 -0.827 2.822 0.328 1.00 0.00 N HETATM 416 CA DLE B 10 -1.961 3.273 1.194 1.00 0.00 C HETATM 417 CB DLE B 10 -1.679 4.659 1.795 1.00 0.00 C HETATM 418 CG DLE B 10 -0.184 4.978 1.749 1.00 0.00 C HETATM 419 CD1 DLE B 10 0.020 6.475 1.990 1.00 0.00 C HETATM 420 CD2 DLE B 10 0.537 4.186 2.839 1.00 0.00 C HETATM 421 C DLE B 10 -2.203 2.265 2.316 1.00 0.00 C HETATM 422 O DLE B 10 -1.332 1.978 3.110 1.00 0.00 O HETATM 0 HD23 DLE B 10 0.136 4.461 3.814 1.00 0.00 H new HETATM 0 HD22 DLE B 10 0.387 3.119 2.673 1.00 0.00 H new HETATM 0 HD21 DLE B 10 1.603 4.412 2.808 1.00 0.00 H new HETATM 0 HD13 DLE B 10 -0.498 7.042 1.217 1.00 0.00 H new HETATM 0 HD12 DLE B 10 -0.381 6.744 2.967 1.00 0.00 H new HETATM 0 HD11 DLE B 10 1.085 6.707 1.958 1.00 0.00 H new HETATM 0 HG DLE B 10 0.219 4.706 0.774 1.00 0.00 H new HETATM 0 HB3 DLE B 10 -2.234 5.419 1.245 1.00 0.00 H new HETATM 0 HB2 DLE B 10 -2.031 4.691 2.826 1.00 0.00 H new HETATM 0 HA DLE B 10 -2.853 3.341 0.571 1.00 0.00 H new HETATM 0 H DLE B 10 -0.009 3.419 0.206 1.00 0.00 H new ATOM 434 N TRP B 11 -3.394 1.727 2.383 1.00 0.00 N ATOM 435 CA TRP B 11 -3.703 0.735 3.452 1.00 0.00 C ATOM 436 C TRP B 11 -5.104 0.161 3.232 1.00 0.00 C ATOM 437 O TRP B 11 -6.071 0.618 3.808 1.00 0.00 O ATOM 438 CB TRP B 11 -3.646 1.419 4.817 1.00 0.00 C ATOM 439 CG TRP B 11 -3.484 0.387 5.888 1.00 0.00 C ATOM 440 CD1 TRP B 11 -4.496 -0.246 6.520 1.00 0.00 C ATOM 441 CD2 TRP B 11 -2.256 -0.139 6.460 1.00 0.00 C ATOM 442 NE1 TRP B 11 -3.966 -1.126 7.447 1.00 0.00 N ATOM 443 CE2 TRP B 11 -2.587 -1.095 7.448 1.00 0.00 C ATOM 444 CE3 TRP B 11 -0.902 0.123 6.219 1.00 0.00 C ATOM 445 CZ2 TRP B 11 -1.604 -1.768 8.172 1.00 0.00 C ATOM 446 CZ3 TRP B 11 0.095 -0.552 6.942 1.00 0.00 C ATOM 447 CH2 TRP B 11 -0.257 -1.495 7.919 1.00 0.00 C ATOM 0 H TRP B 11 -4.163 1.932 1.745 1.00 0.00 H new ATOM 0 HA TRP B 11 -2.970 -0.071 3.416 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -2.815 2.123 4.848 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -4.557 1.993 4.986 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -5.548 -0.091 6.332 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -4.526 -1.724 8.055 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -0.622 0.850 5.471 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -1.881 -2.494 8.922 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 1.136 -0.344 6.745 1.00 0.00 H new ATOM 0 HH2 TRP B 11 0.512 -2.010 8.475 1.00 0.00 H new HETATM 458 N DLE B 12 -5.219 -0.842 2.407 1.00 0.00 N HETATM 459 CA DLE B 12 -6.555 -1.455 2.157 1.00 0.00 C HETATM 460 CB DLE B 12 -6.622 -2.849 2.802 1.00 0.00 C HETATM 461 CG DLE B 12 -5.564 -2.983 3.905 1.00 0.00 C HETATM 462 CD1 DLE B 12 -6.016 -2.212 5.145 1.00 0.00 C HETATM 463 CD2 DLE B 12 -5.389 -4.460 4.263 1.00 0.00 C HETATM 464 C DLE B 12 -6.780 -1.594 0.648 1.00 0.00 C HETATM 465 O DLE B 12 -5.967 -2.155 -0.060 1.00 0.00 O HETATM 0 HD23 DLE B 12 -6.338 -4.863 4.617 1.00 0.00 H new HETATM 0 HD22 DLE B 12 -5.067 -5.013 3.380 1.00 0.00 H new HETATM 0 HD21 DLE B 12 -4.638 -4.558 5.047 1.00 0.00 H new HETATM 0 HD13 DLE B 12 -6.144 -1.159 4.892 1.00 0.00 H new HETATM 0 HD12 DLE B 12 -6.963 -2.618 5.501 1.00 0.00 H new HETATM 0 HD11 DLE B 12 -5.263 -2.308 5.928 1.00 0.00 H new HETATM 0 HG DLE B 12 -4.617 -2.577 3.550 1.00 0.00 H new HETATM 0 HB3 DLE B 12 -7.615 -3.015 3.220 1.00 0.00 H new HETATM 0 HB2 DLE B 12 -6.464 -3.615 2.043 1.00 0.00 H new HETATM 0 HA DLE B 12 -7.324 -0.816 2.591 1.00 0.00 H new ATOM 477 N TRP B 13 -7.881 -1.095 0.150 1.00 0.00 N ATOM 478 CA TRP B 13 -8.153 -1.211 -1.311 1.00 0.00 C ATOM 479 C TRP B 13 -9.261 -0.233 -1.715 1.00 0.00 C ATOM 480 O TRP B 13 -10.197 0.001 -0.976 1.00 0.00 O ATOM 481 CB TRP B 13 -8.595 -2.640 -1.634 1.00 0.00 C ATOM 482 CG TRP B 13 -8.391 -2.907 -3.091 1.00 0.00 C ATOM 483 CD1 TRP B 13 -9.365 -2.872 -4.030 1.00 0.00 C ATOM 484 CD2 TRP B 13 -7.159 -3.245 -3.790 1.00 0.00 C ATOM 485 NE1 TRP B 13 -8.809 -3.168 -5.261 1.00 0.00 N ATOM 486 CE2 TRP B 13 -7.452 -3.406 -5.164 1.00 0.00 C ATOM 487 CE3 TRP B 13 -5.829 -3.427 -3.369 1.00 0.00 C ATOM 488 CZ2 TRP B 13 -6.460 -3.735 -6.090 1.00 0.00 C ATOM 489 CZ3 TRP B 13 -4.830 -3.759 -4.297 1.00 0.00 C ATOM 490 CH2 TRP B 13 -5.144 -3.913 -5.654 1.00 0.00 C ATOM 0 H TRP B 13 -8.600 -0.614 0.690 1.00 0.00 H new ATOM 0 HA TRP B 13 -7.245 -0.973 -1.864 1.00 0.00 H new ATOM 0 HB2 TRP B 13 -8.023 -3.352 -1.039 1.00 0.00 H new ATOM 0 HB3 TRP B 13 -9.644 -2.776 -1.372 1.00 0.00 H new ATOM 0 HD1 TRP B 13 -10.406 -2.649 -3.848 1.00 0.00 H new ATOM 0 HE1 TRP B 13 -9.336 -3.206 -6.133 1.00 0.00 H new ATOM 0 HE3 TRP B 13 -5.575 -3.311 -2.326 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 -6.708 -3.851 -7.135 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 -3.812 -3.897 -3.963 1.00 0.00 H new ATOM 0 HH2 TRP B 13 -4.370 -4.169 -6.362 1.00 0.00 H new HETATM 501 N DLE B 14 -9.162 0.336 -2.887 1.00 0.00 N HETATM 502 CA DLE B 14 -10.208 1.295 -3.346 1.00 0.00 C HETATM 503 CB DLE B 14 -9.854 1.805 -4.745 1.00 0.00 C HETATM 504 CG DLE B 14 -10.142 0.712 -5.775 1.00 0.00 C HETATM 505 CD1 DLE B 14 -11.654 0.522 -5.909 1.00 0.00 C HETATM 506 CD2 DLE B 14 -9.559 1.122 -7.129 1.00 0.00 C HETATM 507 C DLE B 14 -10.283 2.477 -2.377 1.00 0.00 C HETATM 508 O DLE B 14 -9.496 3.401 -2.448 1.00 0.00 O HETATM 0 HD23 DLE B 14 -10.016 2.057 -7.454 1.00 0.00 H new HETATM 0 HD22 DLE B 14 -8.482 1.258 -7.035 1.00 0.00 H new HETATM 0 HD21 DLE B 14 -9.764 0.344 -7.864 1.00 0.00 H new HETATM 0 HD13 DLE B 14 -12.071 0.231 -4.945 1.00 0.00 H new HETATM 0 HD12 DLE B 14 -12.111 1.457 -6.235 1.00 0.00 H new HETATM 0 HD11 DLE B 14 -11.859 -0.257 -6.643 1.00 0.00 H new HETATM 0 HG DLE B 14 -9.686 -0.223 -5.449 1.00 0.00 H new HETATM 0 HB3 DLE B 14 -10.434 2.698 -4.975 1.00 0.00 H new HETATM 0 HB2 DLE B 14 -8.802 2.089 -4.785 1.00 0.00 H new HETATM 0 HA DLE B 14 -11.173 0.790 -3.375 1.00 0.00 H new HETATM 0 H DLE B 14 -8.369 0.119 -3.490 1.00 0.00 H new ATOM 520 N TRP B 15 -11.225 2.456 -1.473 1.00 0.00 N ATOM 521 CA TRP B 15 -11.352 3.578 -0.502 1.00 0.00 C ATOM 522 C TRP B 15 -12.409 3.223 0.548 1.00 0.00 C ATOM 523 O TRP B 15 -12.941 2.130 0.561 1.00 0.00 O ATOM 524 CB TRP B 15 -11.773 4.849 -1.242 1.00 0.00 C ATOM 525 CG TRP B 15 -10.690 5.875 -1.132 1.00 0.00 C ATOM 526 CD1 TRP B 15 -10.452 6.639 -0.041 1.00 0.00 C ATOM 527 CD2 TRP B 15 -9.696 6.261 -2.127 1.00 0.00 C ATOM 528 NE1 TRP B 15 -9.378 7.471 -0.304 1.00 0.00 N ATOM 529 CE2 TRP B 15 -8.879 7.275 -1.576 1.00 0.00 C ATOM 530 CE3 TRP B 15 -9.429 5.833 -3.440 1.00 0.00 C ATOM 531 CZ2 TRP B 15 -7.832 7.846 -2.302 1.00 0.00 C ATOM 532 CZ3 TRP B 15 -8.377 6.406 -4.173 1.00 0.00 C ATOM 533 CH2 TRP B 15 -7.580 7.411 -3.606 1.00 0.00 C ATOM 0 H TRP B 15 -11.912 1.710 -1.366 1.00 0.00 H new ATOM 0 HA TRP B 15 -10.393 3.746 -0.012 1.00 0.00 H new ATOM 0 HB2 TRP B 15 -11.969 4.624 -2.290 1.00 0.00 H new ATOM 0 HB3 TRP B 15 -12.700 5.237 -0.820 1.00 0.00 H new ATOM 0 HD1 TRP B 15 -11.009 6.605 0.884 1.00 0.00 H new ATOM 0 HE1 TRP B 15 -9.001 8.147 0.361 1.00 0.00 H new ATOM 0 HE3 TRP B 15 -10.036 5.060 -3.887 1.00 0.00 H new ATOM 0 HZ2 TRP B 15 -7.221 8.619 -1.859 1.00 0.00 H new ATOM 0 HZ3 TRP B 15 -8.180 6.070 -5.180 1.00 0.00 H new ATOM 0 HH2 TRP B 15 -6.773 7.848 -4.176 1.00 0.00 H new HETATM 544 CA ETA B 16 -13.740 3.847 2.474 1.00 0.00 C HETATM 545 N ETA B 16 -12.718 4.136 1.427 1.00 0.00 N HETATM 546 CB ETA B 16 -14.331 5.159 2.991 1.00 0.00 C HETATM 547 O ETA B 16 -14.195 6.160 1.992 1.00 0.00 O HETATM 0 HO ETA B 16 -14.574 7.002 2.319 1.00 0.00 H new HETATM 0 HN1 ETA B 16 -12.515 5.101 1.165 1.00 0.00 H new HETATM 0 HB2 ETA B 16 -15.382 5.023 3.245 1.00 0.00 H new HETATM 0 HB1 ETA B 16 -13.820 5.467 3.903 1.00 0.00 H new HETATM 0 HA2 ETA B 16 -14.529 3.218 2.062 1.00 0.00 H new HETATM 0 HA1 ETA B 16 -13.287 3.292 3.295 1.00 0.00 H new TER 554 ETA B 16