USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, 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 10 DLE H : 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= 0.103 USER MOD ----------------------------------------------------------------- HETATM 1 C FVA A 1 14.584 2.261 -2.104 1.00 0.00 C HETATM 2 N FVA A 1 14.537 3.542 -4.210 1.00 0.00 N HETATM 3 O FVA A 1 15.349 1.654 -1.381 1.00 0.00 O HETATM 4 CA FVA A 1 14.699 2.181 -3.627 1.00 0.00 C HETATM 5 CB FVA A 1 16.071 1.623 -4.007 1.00 0.00 C HETATM 6 CG1 FVA A 1 16.248 1.697 -5.524 1.00 0.00 C HETATM 7 CG2 FVA A 1 17.164 2.451 -3.327 1.00 0.00 C HETATM 14 O1 FVA A 1 12.870 3.248 -5.594 1.00 0.00 O HETATM 16 CN FVA A 1 13.293 3.722 -4.559 1.00 0.00 C HETATM 0 HG23 FVA A 1 17.091 3.488 -3.653 1.00 0.00 H new HETATM 0 HG22 FVA A 1 17.038 2.401 -2.245 1.00 0.00 H new HETATM 0 HG21 FVA A 1 18.142 2.054 -3.597 1.00 0.00 H new HETATM 0 HG13 FVA A 1 15.469 1.109 -6.010 1.00 0.00 H new HETATM 0 HG12 FVA A 1 16.175 2.735 -5.849 1.00 0.00 H new HETATM 0 HG11 FVA A 1 17.226 1.299 -5.796 1.00 0.00 H new HETATM 0 HN FVA A 1 12.629 4.302 -3.918 1.00 0.00 H new HETATM 0 HB FVA A 1 16.144 0.585 -3.682 1.00 0.00 H new HETATM 0 HA FVA A 1 13.920 1.525 -4.016 1.00 0.00 H new HETATM 0 H FVA A 1 15.284 4.228 -4.320 1.00 0.00 H new ATOM 20 N GLY A 2 13.634 3.009 -1.611 1.00 0.00 N ATOM 21 CA GLY A 2 13.471 3.128 -0.134 1.00 0.00 C ATOM 22 C GLY A 2 13.602 1.746 0.507 1.00 0.00 C ATOM 23 O GLY A 2 14.685 1.302 0.833 1.00 0.00 O ATOM 0 H GLY A 2 12.965 3.542 -2.166 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.225 3.802 0.273 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.498 3.559 0.102 1.00 0.00 H new ATOM 27 N ALA A 3 12.507 1.059 0.690 1.00 0.00 N ATOM 28 CA ALA A 3 12.571 -0.291 1.306 1.00 0.00 C ATOM 29 C ALA A 3 11.163 -0.889 1.415 1.00 0.00 C ATOM 30 O ALA A 3 10.181 -0.186 1.583 1.00 0.00 O ATOM 31 CB ALA A 3 13.187 -0.184 2.703 1.00 0.00 C ATOM 0 H ALA A 3 11.571 1.377 0.438 1.00 0.00 H new ATOM 0 HA ALA A 3 13.185 -0.938 0.680 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.235 -1.174 3.156 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.193 0.229 2.626 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.573 0.470 3.322 1.00 0.00 H new HETATM 37 N DLE A 4 11.063 -2.189 1.344 1.00 0.00 N HETATM 38 CA DLE A 4 9.734 -2.850 1.466 1.00 0.00 C HETATM 39 CB DLE A 4 9.845 -3.982 2.475 1.00 0.00 C HETATM 40 CG DLE A 4 10.042 -3.459 3.911 1.00 0.00 C HETATM 41 CD1 DLE A 4 10.418 -1.969 3.931 1.00 0.00 C HETATM 42 CD2 DLE A 4 8.747 -3.666 4.690 1.00 0.00 C HETATM 43 C DLE A 4 9.289 -3.441 0.126 1.00 0.00 C HETATM 44 O DLE A 4 9.858 -4.395 -0.368 1.00 0.00 O HETATM 0 HD23 DLE A 4 7.939 -3.118 4.205 1.00 0.00 H new HETATM 0 HD22 DLE A 4 8.502 -4.728 4.714 1.00 0.00 H new HETATM 0 HD21 DLE A 4 8.873 -3.300 5.709 1.00 0.00 H new HETATM 0 HD13 DLE A 4 11.349 -1.821 3.383 1.00 0.00 H new HETATM 0 HD12 DLE A 4 9.625 -1.387 3.462 1.00 0.00 H new HETATM 0 HD11 DLE A 4 10.548 -1.640 4.962 1.00 0.00 H new HETATM 0 HG DLE A 4 10.862 -4.013 4.368 1.00 0.00 H new HETATM 0 HB3 DLE A 4 8.944 -4.595 2.433 1.00 0.00 H new HETATM 0 HB2 DLE A 4 10.682 -4.626 2.206 1.00 0.00 H new HETATM 0 HA DLE A 4 9.003 -2.106 1.784 1.00 0.00 H new HETATM 0 H DLE A 4 11.852 -2.524 1.896 1.00 0.00 H new ATOM 56 N ALA A 5 8.261 -2.896 -0.447 1.00 0.00 N ATOM 57 CA ALA A 5 7.750 -3.424 -1.742 1.00 0.00 C ATOM 58 C ALA A 5 6.536 -2.596 -2.166 1.00 0.00 C ATOM 59 O ALA A 5 5.437 -3.100 -2.297 1.00 0.00 O ATOM 60 CB ALA A 5 7.338 -4.887 -1.574 1.00 0.00 C ATOM 0 H ALA A 5 7.745 -2.099 -0.073 1.00 0.00 H new ATOM 0 HA ALA A 5 8.529 -3.358 -2.502 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.964 -5.271 -2.523 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.201 -5.474 -1.259 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.555 -4.960 -0.819 1.00 0.00 H new HETATM 66 N DVA A 6 6.726 -1.326 -2.370 1.00 0.00 N HETATM 67 CA DVA A 6 5.587 -0.456 -2.772 1.00 0.00 C HETATM 68 CB DVA A 6 5.837 0.076 -4.176 1.00 0.00 C HETATM 69 CG1 DVA A 6 6.559 -0.984 -5.010 1.00 0.00 C HETATM 70 CG2 DVA A 6 4.502 0.426 -4.840 1.00 0.00 C HETATM 71 C DVA A 6 5.499 0.718 -1.789 1.00 0.00 C HETATM 72 O DVA A 6 6.480 1.383 -1.536 1.00 0.00 O HETATM 0 HG23 DVA A 6 3.879 -0.467 -4.897 1.00 0.00 H new HETATM 0 HG22 DVA A 6 3.991 1.188 -4.251 1.00 0.00 H new HETATM 0 HG21 DVA A 6 4.684 0.807 -5.845 1.00 0.00 H new HETATM 0 HG13 DVA A 6 7.513 -1.228 -4.542 1.00 0.00 H new HETATM 0 HG12 DVA A 6 5.944 -1.882 -5.069 1.00 0.00 H new HETATM 0 HG11 DVA A 6 6.736 -0.599 -6.014 1.00 0.00 H new HETATM 0 HB DVA A 6 6.457 0.970 -4.114 1.00 0.00 H new HETATM 0 HA DVA A 6 4.656 -1.022 -2.760 1.00 0.00 H new ATOM 82 N VAL A 7 4.348 0.988 -1.224 1.00 0.00 N ATOM 83 CA VAL A 7 4.258 2.114 -0.260 1.00 0.00 C ATOM 84 C VAL A 7 3.045 1.946 0.666 1.00 0.00 C ATOM 85 O VAL A 7 2.156 2.772 0.702 1.00 0.00 O ATOM 86 CB VAL A 7 4.148 3.452 -1.004 1.00 0.00 C ATOM 87 CG1 VAL A 7 4.889 4.536 -0.217 1.00 0.00 C ATOM 88 CG2 VAL A 7 4.766 3.330 -2.400 1.00 0.00 C ATOM 0 H VAL A 7 3.479 0.480 -1.390 1.00 0.00 H new ATOM 0 HA VAL A 7 5.167 2.109 0.342 1.00 0.00 H new ATOM 0 HB VAL A 7 3.096 3.719 -1.100 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.811 5.486 -0.745 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.445 4.634 0.774 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.939 4.261 -0.119 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.683 4.285 -2.919 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.817 3.056 -2.310 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.238 2.562 -2.966 1.00 0.00 H new HETATM 98 N DVA A 8 3.048 0.914 1.460 1.00 0.00 N HETATM 99 CA DVA A 8 1.945 0.703 2.455 1.00 0.00 C HETATM 100 CB DVA A 8 2.533 1.031 3.817 1.00 0.00 C HETATM 101 CG1 DVA A 8 2.876 2.517 3.871 1.00 0.00 C HETATM 102 CG2 DVA A 8 1.536 0.677 4.920 1.00 0.00 C HETATM 103 C DVA A 8 1.441 -0.755 2.498 1.00 0.00 C HETATM 104 O DVA A 8 2.089 -1.625 3.047 1.00 0.00 O HETATM 0 HG23 DVA A 8 0.619 1.250 4.780 1.00 0.00 H new HETATM 0 HG22 DVA A 8 1.308 -0.388 4.877 1.00 0.00 H new HETATM 0 HG21 DVA A 8 1.968 0.916 5.892 1.00 0.00 H new HETATM 0 HG13 DVA A 8 3.603 2.751 3.093 1.00 0.00 H new HETATM 0 HG12 DVA A 8 1.972 3.105 3.712 1.00 0.00 H new HETATM 0 HG11 DVA A 8 3.298 2.758 4.847 1.00 0.00 H new HETATM 0 HB DVA A 8 3.439 0.446 3.972 1.00 0.00 H new HETATM 0 HA DVA A 8 1.098 1.330 2.177 1.00 0.00 H new ATOM 114 N TRP A 9 0.267 -1.032 1.986 1.00 0.00 N ATOM 115 CA TRP A 9 -0.251 -2.435 2.067 1.00 0.00 C ATOM 116 C TRP A 9 -1.418 -2.635 1.099 1.00 0.00 C ATOM 117 O TRP A 9 -2.548 -2.771 1.513 1.00 0.00 O ATOM 118 CB TRP A 9 -0.761 -2.699 3.488 1.00 0.00 C ATOM 119 CG TRP A 9 -0.956 -4.164 3.696 1.00 0.00 C ATOM 120 CD1 TRP A 9 -2.142 -4.747 3.967 1.00 0.00 C ATOM 121 CD2 TRP A 9 0.031 -5.237 3.667 1.00 0.00 C ATOM 122 NE1 TRP A 9 -1.953 -6.110 4.101 1.00 0.00 N ATOM 123 CE2 TRP A 9 -0.630 -6.461 3.926 1.00 0.00 C ATOM 124 CE3 TRP A 9 1.420 -5.269 3.442 1.00 0.00 C ATOM 125 CZ2 TRP A 9 0.061 -7.673 3.962 1.00 0.00 C ATOM 126 CZ3 TRP A 9 2.118 -6.489 3.478 1.00 0.00 C ATOM 127 CH2 TRP A 9 1.439 -7.688 3.737 1.00 0.00 C ATOM 0 H TRP A 9 -0.347 -0.361 1.523 1.00 0.00 H new ATOM 0 HA TRP A 9 0.558 -3.118 1.808 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.049 -2.311 4.217 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.701 -2.172 3.650 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.086 -4.232 4.064 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.700 -6.774 4.304 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.953 -4.351 3.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.467 -8.594 4.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.184 -6.503 3.305 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.981 -8.622 3.762 1.00 0.00 H new HETATM 138 N DLE A 10 -1.172 -2.658 -0.178 1.00 0.00 N HETATM 139 CA DLE A 10 -2.303 -2.847 -1.130 1.00 0.00 C HETATM 140 CB DLE A 10 -2.143 -4.157 -1.916 1.00 0.00 C HETATM 141 CG DLE A 10 -0.682 -4.375 -2.314 1.00 0.00 C HETATM 142 CD1 DLE A 10 -0.426 -5.869 -2.511 1.00 0.00 C HETATM 143 CD2 DLE A 10 -0.404 -3.640 -3.623 1.00 0.00 C HETATM 144 C DLE A 10 -2.354 -1.655 -2.083 1.00 0.00 C HETATM 145 O DLE A 10 -1.416 -1.374 -2.802 1.00 0.00 O HETATM 0 HD23 DLE A 10 -1.058 -4.028 -4.404 1.00 0.00 H new HETATM 0 HD22 DLE A 10 -0.592 -2.575 -3.489 1.00 0.00 H new HETATM 0 HD21 DLE A 10 0.636 -3.792 -3.912 1.00 0.00 H new HETATM 0 HD13 DLE A 10 -0.632 -6.399 -1.581 1.00 0.00 H new HETATM 0 HD12 DLE A 10 -1.078 -6.249 -3.298 1.00 0.00 H new HETATM 0 HD11 DLE A 10 0.615 -6.026 -2.795 1.00 0.00 H new HETATM 0 HG DLE A 10 -0.028 -3.993 -1.530 1.00 0.00 H new HETATM 0 HB3 DLE A 10 -2.489 -4.995 -1.310 1.00 0.00 H new HETATM 0 HB2 DLE A 10 -2.768 -4.130 -2.809 1.00 0.00 H new HETATM 0 HA DLE A 10 -3.237 -2.908 -0.571 1.00 0.00 H new ATOM 157 N TRP A 11 -3.441 -0.939 -2.071 1.00 0.00 N ATOM 158 CA TRP A 11 -3.564 0.254 -2.947 1.00 0.00 C ATOM 159 C TRP A 11 -4.939 0.884 -2.736 1.00 0.00 C ATOM 160 O TRP A 11 -5.947 0.378 -3.186 1.00 0.00 O ATOM 161 CB TRP A 11 -3.392 -0.140 -4.410 1.00 0.00 C ATOM 162 CG TRP A 11 -3.259 1.106 -5.225 1.00 0.00 C ATOM 163 CD1 TRP A 11 -4.270 1.949 -5.510 1.00 0.00 C ATOM 164 CD2 TRP A 11 -2.070 1.669 -5.844 1.00 0.00 C ATOM 165 NE1 TRP A 11 -3.785 2.989 -6.282 1.00 0.00 N ATOM 166 CE2 TRP A 11 -2.432 2.862 -6.513 1.00 0.00 C ATOM 167 CE3 TRP A 11 -0.731 1.263 -5.892 1.00 0.00 C ATOM 168 CZ2 TRP A 11 -1.495 3.624 -7.208 1.00 0.00 C ATOM 169 CZ3 TRP A 11 0.220 2.026 -6.588 1.00 0.00 C ATOM 170 CH2 TRP A 11 -0.162 3.205 -7.247 1.00 0.00 C ATOM 0 H TRP A 11 -4.255 -1.131 -1.487 1.00 0.00 H new ATOM 0 HA TRP A 11 -2.785 0.972 -2.691 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.510 -0.768 -4.532 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.248 -0.724 -4.748 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.294 1.832 -5.188 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.358 3.755 -6.637 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.427 0.356 -5.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.796 4.530 -7.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.251 1.704 -6.617 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.573 3.787 -7.783 1.00 0.00 H new HETATM 181 N DLE A 12 -4.978 1.980 -2.041 1.00 0.00 N HETATM 182 CA DLE A 12 -6.274 2.660 -1.773 1.00 0.00 C HETATM 183 CB DLE A 12 -6.208 4.118 -2.247 1.00 0.00 C HETATM 184 CG DLE A 12 -5.421 4.213 -3.561 1.00 0.00 C HETATM 185 CD1 DLE A 12 -6.381 4.094 -4.745 1.00 0.00 C HETATM 186 CD2 DLE A 12 -4.706 5.565 -3.623 1.00 0.00 C HETATM 187 C DLE A 12 -6.539 2.629 -0.263 1.00 0.00 C HETATM 188 O DLE A 12 -5.895 1.906 0.471 1.00 0.00 O HETATM 0 HD23 DLE A 12 -5.442 6.368 -3.579 1.00 0.00 H new HETATM 0 HD22 DLE A 12 -4.021 5.653 -2.780 1.00 0.00 H new HETATM 0 HD21 DLE A 12 -4.145 5.638 -4.555 1.00 0.00 H new HETATM 0 HD13 DLE A 12 -6.896 3.134 -4.701 1.00 0.00 H new HETATM 0 HD12 DLE A 12 -7.113 4.901 -4.703 1.00 0.00 H new HETATM 0 HD11 DLE A 12 -5.820 4.162 -5.677 1.00 0.00 H new HETATM 0 HG DLE A 12 -4.690 3.406 -3.606 1.00 0.00 H new HETATM 0 HB3 DLE A 12 -7.216 4.508 -2.389 1.00 0.00 H new HETATM 0 HB2 DLE A 12 -5.732 4.735 -1.484 1.00 0.00 H new HETATM 0 HA DLE A 12 -7.074 2.149 -2.308 1.00 0.00 H new ATOM 200 N TRP A 13 -7.472 3.410 0.208 1.00 0.00 N ATOM 201 CA TRP A 13 -7.761 3.423 1.673 1.00 0.00 C ATOM 202 C TRP A 13 -9.022 2.605 1.960 1.00 0.00 C ATOM 203 O TRP A 13 -10.058 2.819 1.365 1.00 0.00 O ATOM 204 CB TRP A 13 -7.980 4.865 2.134 1.00 0.00 C ATOM 205 CG TRP A 13 -7.859 4.937 3.622 1.00 0.00 C ATOM 206 CD1 TRP A 13 -8.855 5.291 4.466 1.00 0.00 C ATOM 207 CD2 TRP A 13 -6.697 4.658 4.456 1.00 0.00 C ATOM 208 NE1 TRP A 13 -8.379 5.245 5.765 1.00 0.00 N ATOM 209 CE2 TRP A 13 -7.054 4.861 5.809 1.00 0.00 C ATOM 210 CE3 TRP A 13 -5.382 4.252 4.170 1.00 0.00 C ATOM 211 CZ2 TRP A 13 -6.138 4.668 6.844 1.00 0.00 C ATOM 212 CZ3 TRP A 13 -4.456 4.057 5.209 1.00 0.00 C ATOM 213 CH2 TRP A 13 -4.835 4.264 6.544 1.00 0.00 C ATOM 0 H TRP A 13 -8.046 4.038 -0.355 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.918 2.988 2.209 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.247 5.523 1.667 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -8.965 5.212 1.821 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -9.858 5.565 4.174 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -8.939 5.467 6.588 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -5.081 4.089 3.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.435 4.830 7.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.448 3.746 4.979 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.120 4.111 7.339 1.00 0.00 H new HETATM 224 N DLE A 14 -8.946 1.676 2.874 1.00 0.00 N HETATM 225 CA DLE A 14 -10.148 0.856 3.200 1.00 0.00 C HETATM 226 CB DLE A 14 -9.799 -0.149 4.300 1.00 0.00 C HETATM 227 CG DLE A 14 -9.737 0.573 5.648 1.00 0.00 C HETATM 228 CD1 DLE A 14 -11.156 0.837 6.152 1.00 0.00 C HETATM 229 CD2 DLE A 14 -8.994 -0.301 6.660 1.00 0.00 C HETATM 230 C DLE A 14 -10.616 0.109 1.949 1.00 0.00 C HETATM 231 O DLE A 14 -9.926 0.057 0.951 1.00 0.00 O HETATM 0 HD23 DLE A 14 -9.521 -1.248 6.779 1.00 0.00 H new HETATM 0 HD22 DLE A 14 -7.982 -0.491 6.303 1.00 0.00 H new HETATM 0 HD21 DLE A 14 -8.949 0.212 7.620 1.00 0.00 H new HETATM 0 HD13 DLE A 14 -11.688 1.459 5.432 1.00 0.00 H new HETATM 0 HD12 DLE A 14 -11.682 -0.110 6.272 1.00 0.00 H new HETATM 0 HD11 DLE A 14 -11.111 1.351 7.112 1.00 0.00 H new HETATM 0 HG DLE A 14 -9.211 1.520 5.528 1.00 0.00 H new HETATM 0 HB3 DLE A 14 -10.546 -0.942 4.334 1.00 0.00 H new HETATM 0 HB2 DLE A 14 -8.841 -0.623 4.084 1.00 0.00 H new HETATM 0 HA DLE A 14 -10.948 1.509 3.548 1.00 0.00 H new HETATM 0 H DLE A 14 -8.068 1.513 3.368 1.00 0.00 H new ATOM 243 N TRP A 15 -11.789 -0.464 1.993 1.00 0.00 N ATOM 244 CA TRP A 15 -12.303 -1.200 0.803 1.00 0.00 C ATOM 245 C TRP A 15 -13.816 -1.405 0.943 1.00 0.00 C ATOM 246 O TRP A 15 -14.424 -0.975 1.902 1.00 0.00 O ATOM 247 CB TRP A 15 -11.593 -2.558 0.691 1.00 0.00 C ATOM 248 CG TRP A 15 -12.210 -3.544 1.633 1.00 0.00 C ATOM 249 CD1 TRP A 15 -13.250 -4.355 1.331 1.00 0.00 C ATOM 250 CD2 TRP A 15 -11.850 -3.838 3.014 1.00 0.00 C ATOM 251 NE1 TRP A 15 -13.553 -5.126 2.439 1.00 0.00 N ATOM 252 CE2 TRP A 15 -12.717 -4.844 3.501 1.00 0.00 C ATOM 253 CE3 TRP A 15 -10.866 -3.334 3.883 1.00 0.00 C ATOM 254 CZ2 TRP A 15 -12.612 -5.333 4.804 1.00 0.00 C ATOM 255 CZ3 TRP A 15 -10.757 -3.824 5.195 1.00 0.00 C ATOM 256 CH2 TRP A 15 -11.629 -4.822 5.655 1.00 0.00 C ATOM 0 H TRP A 15 -12.412 -0.454 2.800 1.00 0.00 H new ATOM 0 HA TRP A 15 -12.104 -0.621 -0.099 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -11.662 -2.929 -0.332 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -10.533 -2.442 0.917 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -13.760 -4.394 0.380 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -14.302 -5.818 2.468 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -10.190 -2.565 3.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -13.286 -6.101 5.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -9.997 -3.430 5.854 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -11.541 -5.194 6.665 1.00 0.00 H new HETATM 267 CA ETA A 16 -15.896 -2.294 0.074 1.00 0.00 C HETATM 268 N ETA A 16 -14.426 -2.062 -0.007 1.00 0.00 N HETATM 269 CB ETA A 16 -16.520 -2.112 -1.310 1.00 0.00 C HETATM 270 O ETA A 16 -17.917 -2.362 -1.232 1.00 0.00 O HETATM 0 HO ETA A 16 -18.320 -2.244 -2.117 1.00 0.00 H new HETATM 0 HN1 ETA A 16 -13.996 -1.822 -0.900 1.00 0.00 H new HETATM 0 HB2 ETA A 16 -16.340 -1.100 -1.673 1.00 0.00 H new HETATM 0 HB1 ETA A 16 -16.056 -2.793 -2.023 1.00 0.00 H new HETATM 0 HA2 ETA A 16 -16.096 -3.299 0.445 1.00 0.00 H new HETATM 0 HA1 ETA A 16 -16.346 -1.598 0.782 1.00 0.00 H new TER 277 ETA A 16 HETATM 278 C FVA B 1 14.533 -3.965 2.034 1.00 0.00 C HETATM 279 N FVA B 1 14.975 -5.157 4.148 1.00 0.00 N HETATM 280 O FVA B 1 15.395 -3.654 1.236 1.00 0.00 O HETATM 281 CA FVA B 1 14.754 -3.814 3.539 1.00 0.00 C HETATM 282 CB FVA B 1 15.981 -2.931 3.787 1.00 0.00 C HETATM 283 CG1 FVA B 1 15.838 -2.221 5.135 1.00 0.00 C HETATM 284 CG2 FVA B 1 17.241 -3.801 3.802 1.00 0.00 C HETATM 291 O1 FVA B 1 13.723 -6.720 5.028 1.00 0.00 O HETATM 293 CN FVA B 1 13.888 -5.547 4.757 1.00 0.00 C HETATM 0 HG23 FVA B 1 17.161 -4.543 4.596 1.00 0.00 H new HETATM 0 HG22 FVA B 1 17.345 -4.307 2.842 1.00 0.00 H new HETATM 0 HG21 FVA B 1 18.114 -3.173 3.978 1.00 0.00 H new HETATM 0 HG13 FVA B 1 14.942 -1.601 5.126 1.00 0.00 H new HETATM 0 HG12 FVA B 1 15.759 -2.962 5.930 1.00 0.00 H new HETATM 0 HG11 FVA B 1 16.712 -1.593 5.310 1.00 0.00 H new HETATM 0 HN FVA B 1 13.124 -4.816 5.024 1.00 0.00 H new HETATM 0 HB FVA B 1 16.059 -2.189 2.992 1.00 0.00 H new HETATM 0 HA FVA B 1 13.876 -3.352 3.991 1.00 0.00 H new HETATM 0 H FVA B 1 15.843 -5.690 4.097 1.00 0.00 H new ATOM 297 N GLY B 2 13.384 -4.440 1.636 1.00 0.00 N ATOM 298 CA GLY B 2 13.111 -4.608 0.181 1.00 0.00 C ATOM 299 C GLY B 2 13.326 -3.273 -0.534 1.00 0.00 C ATOM 300 O GLY B 2 14.444 -2.836 -0.728 1.00 0.00 O ATOM 0 H GLY B 2 12.623 -4.719 2.256 1.00 0.00 H new ATOM 0 HA2 GLY B 2 13.770 -5.368 -0.238 1.00 0.00 H new ATOM 0 HA3 GLY B 2 12.089 -4.954 0.029 1.00 0.00 H new ATOM 304 N ALA B 3 12.267 -2.619 -0.925 1.00 0.00 N ATOM 305 CA ALA B 3 12.419 -1.316 -1.620 1.00 0.00 C ATOM 306 C ALA B 3 11.077 -0.577 -1.656 1.00 0.00 C ATOM 307 O ALA B 3 10.022 -1.174 -1.760 1.00 0.00 O ATOM 308 CB ALA B 3 12.907 -1.553 -3.050 1.00 0.00 C ATOM 0 H ALA B 3 11.305 -2.932 -0.792 1.00 0.00 H new ATOM 0 HA ALA B 3 13.145 -0.709 -1.079 1.00 0.00 H new ATOM 0 HB1 ALA B 3 13.018 -0.596 -3.560 1.00 0.00 H new ATOM 0 HB2 ALA B 3 13.869 -2.065 -3.026 1.00 0.00 H new ATOM 0 HB3 ALA B 3 12.182 -2.167 -3.585 1.00 0.00 H new HETATM 314 N DLE B 4 11.117 0.727 -1.587 1.00 0.00 N HETATM 315 CA DLE B 4 9.859 1.524 -1.635 1.00 0.00 C HETATM 316 CB DLE B 4 10.037 2.668 -2.625 1.00 0.00 C HETATM 317 CG DLE B 4 10.132 2.163 -4.078 1.00 0.00 C HETATM 318 CD1 DLE B 4 10.348 0.644 -4.141 1.00 0.00 C HETATM 319 CD2 DLE B 4 8.842 2.521 -4.809 1.00 0.00 C HETATM 320 C DLE B 4 9.545 2.123 -0.262 1.00 0.00 C HETATM 321 O DLE B 4 10.236 2.998 0.224 1.00 0.00 O HETATM 0 HD23 DLE B 4 7.997 2.048 -4.309 1.00 0.00 H new HETATM 0 HD22 DLE B 4 8.708 3.603 -4.803 1.00 0.00 H new HETATM 0 HD21 DLE B 4 8.898 2.168 -5.839 1.00 0.00 H new HETATM 0 HD13 DLE B 4 11.275 0.387 -3.628 1.00 0.00 H new HETATM 0 HD12 DLE B 4 9.513 0.137 -3.657 1.00 0.00 H new HETATM 0 HD11 DLE B 4 10.410 0.328 -5.182 1.00 0.00 H new HETATM 0 HG DLE B 4 10.990 2.641 -4.551 1.00 0.00 H new HETATM 0 HB3 DLE B 4 9.199 3.359 -2.535 1.00 0.00 H new HETATM 0 HB2 DLE B 4 10.939 3.227 -2.375 1.00 0.00 H new HETATM 0 HA DLE B 4 9.043 0.868 -1.937 1.00 0.00 H new HETATM 0 H DLE B 4 11.912 0.994 -2.168 1.00 0.00 H new ATOM 333 N ALA B 5 8.495 1.673 0.353 1.00 0.00 N ATOM 334 CA ALA B 5 8.110 2.215 1.686 1.00 0.00 C ATOM 335 C ALA B 5 6.839 1.511 2.157 1.00 0.00 C ATOM 336 O ALA B 5 5.803 2.123 2.333 1.00 0.00 O ATOM 337 CB ALA B 5 7.853 3.718 1.574 1.00 0.00 C ATOM 0 H ALA B 5 7.879 0.946 -0.011 1.00 0.00 H new ATOM 0 HA ALA B 5 8.914 2.043 2.401 1.00 0.00 H new ATOM 0 HB1 ALA B 5 7.571 4.113 2.550 1.00 0.00 H new ATOM 0 HB2 ALA B 5 8.758 4.217 1.228 1.00 0.00 H new ATOM 0 HB3 ALA B 5 7.046 3.897 0.864 1.00 0.00 H new HETATM 343 N DVA B 6 6.906 0.227 2.350 1.00 0.00 N HETATM 344 CA DVA B 6 5.700 -0.523 2.796 1.00 0.00 C HETATM 345 CB DVA B 6 5.948 -1.101 4.181 1.00 0.00 C HETATM 346 CG1 DVA B 6 6.822 -0.143 4.992 1.00 0.00 C HETATM 347 CG2 DVA B 6 4.610 -1.306 4.900 1.00 0.00 C HETATM 348 C DVA B 6 5.441 -1.664 1.805 1.00 0.00 C HETATM 349 O DVA B 6 6.342 -2.400 1.467 1.00 0.00 O HETATM 0 HG23 DVA B 6 4.097 -0.349 4.994 1.00 0.00 H new HETATM 0 HG22 DVA B 6 3.990 -1.995 4.326 1.00 0.00 H new HETATM 0 HG21 DVA B 6 4.790 -1.720 5.892 1.00 0.00 H new HETATM 0 HG13 DVA B 6 7.776 -0.002 4.484 1.00 0.00 H new HETATM 0 HG12 DVA B 6 6.317 0.818 5.088 1.00 0.00 H new HETATM 0 HG11 DVA B 6 6.997 -0.561 5.983 1.00 0.00 H new HETATM 0 HB DVA B 6 6.458 -2.059 4.083 1.00 0.00 H new HETATM 0 HA DVA B 6 4.837 0.142 2.834 1.00 0.00 H new ATOM 359 N VAL B 7 4.233 -1.826 1.328 1.00 0.00 N ATOM 360 CA VAL B 7 3.976 -2.921 0.359 1.00 0.00 C ATOM 361 C VAL B 7 2.743 -2.608 -0.501 1.00 0.00 C ATOM 362 O VAL B 7 1.755 -3.312 -0.475 1.00 0.00 O ATOM 363 CB VAL B 7 3.762 -4.245 1.100 1.00 0.00 C ATOM 364 CG1 VAL B 7 4.133 -5.411 0.181 1.00 0.00 C ATOM 365 CG2 VAL B 7 4.641 -4.288 2.351 1.00 0.00 C ATOM 0 H VAL B 7 3.425 -1.252 1.567 1.00 0.00 H new ATOM 0 HA VAL B 7 4.846 -3.008 -0.292 1.00 0.00 H new ATOM 0 HB VAL B 7 2.715 -4.326 1.391 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.981 -6.353 0.708 1.00 0.00 H new ATOM 0 HG12 VAL B 7 3.504 -5.387 -0.709 1.00 0.00 H new ATOM 0 HG13 VAL B 7 5.179 -5.325 -0.112 1.00 0.00 H new ATOM 0 HG21 VAL B 7 4.484 -5.232 2.873 1.00 0.00 H new ATOM 0 HG22 VAL B 7 5.689 -4.202 2.063 1.00 0.00 H new ATOM 0 HG23 VAL B 7 4.377 -3.461 3.010 1.00 0.00 H new HETATM 375 N DVA B 8 2.839 -1.592 -1.308 1.00 0.00 N HETATM 376 CA DVA B 8 1.725 -1.235 -2.248 1.00 0.00 C HETATM 377 CB DVA B 8 2.201 -1.631 -3.636 1.00 0.00 C HETATM 378 CG1 DVA B 8 2.357 -3.147 -3.703 1.00 0.00 C HETATM 379 CG2 DVA B 8 1.205 -1.153 -4.693 1.00 0.00 C HETATM 380 C DVA B 8 1.425 0.278 -2.271 1.00 0.00 C HETATM 381 O DVA B 8 2.170 1.051 -2.841 1.00 0.00 O HETATM 0 HG23 DVA B 8 0.232 -1.607 -4.507 1.00 0.00 H new HETATM 0 HG22 DVA B 8 1.115 -0.068 -4.644 1.00 0.00 H new HETATM 0 HG21 DVA B 8 1.558 -1.443 -5.683 1.00 0.00 H new HETATM 0 HG13 DVA B 8 3.087 -3.471 -2.961 1.00 0.00 H new HETATM 0 HG12 DVA B 8 1.397 -3.621 -3.498 1.00 0.00 H new HETATM 0 HG11 DVA B 8 2.698 -3.434 -4.698 1.00 0.00 H new HETATM 0 HB DVA B 8 3.164 -1.161 -3.835 1.00 0.00 H new HETATM 0 HA DVA B 8 0.816 -1.744 -1.929 1.00 0.00 H new ATOM 391 N TRP B 9 0.322 0.717 -1.717 1.00 0.00 N ATOM 392 CA TRP B 9 0.012 2.180 -1.785 1.00 0.00 C ATOM 393 C TRP B 9 -1.090 2.551 -0.793 1.00 0.00 C ATOM 394 O TRP B 9 -2.182 2.899 -1.185 1.00 0.00 O ATOM 395 CB TRP B 9 -0.480 2.523 -3.194 1.00 0.00 C ATOM 396 CG TRP B 9 -0.529 4.007 -3.367 1.00 0.00 C ATOM 397 CD1 TRP B 9 -1.648 4.708 -3.646 1.00 0.00 C ATOM 398 CD2 TRP B 9 0.555 4.977 -3.288 1.00 0.00 C ATOM 399 NE1 TRP B 9 -1.325 6.050 -3.740 1.00 0.00 N ATOM 400 CE2 TRP B 9 0.021 6.267 -3.527 1.00 0.00 C ATOM 401 CE3 TRP B 9 1.934 4.869 -3.034 1.00 0.00 C ATOM 402 CZ2 TRP B 9 0.826 7.406 -3.513 1.00 0.00 C ATOM 403 CZ3 TRP B 9 2.747 6.014 -3.020 1.00 0.00 C ATOM 404 CH2 TRP B 9 2.194 7.281 -3.259 1.00 0.00 C ATOM 0 H TRP B 9 -0.365 0.141 -1.230 1.00 0.00 H new ATOM 0 HA TRP B 9 0.918 2.734 -1.540 1.00 0.00 H new ATOM 0 HB2 TRP B 9 0.184 2.083 -3.938 1.00 0.00 H new ATOM 0 HB3 TRP B 9 -1.469 2.096 -3.357 1.00 0.00 H new ATOM 0 HD1 TRP B 9 -2.635 4.289 -3.775 1.00 0.00 H new ATOM 0 HE1 TRP B 9 -1.999 6.788 -3.942 1.00 0.00 H new ATOM 0 HE3 TRP B 9 2.371 3.899 -2.848 1.00 0.00 H new ATOM 0 HZ2 TRP B 9 0.394 8.379 -3.697 1.00 0.00 H new ATOM 0 HZ3 TRP B 9 3.805 5.919 -2.824 1.00 0.00 H new ATOM 0 HH2 TRP B 9 2.824 8.158 -3.247 1.00 0.00 H new HETATM 415 N DLE B 10 -0.829 2.494 0.477 1.00 0.00 N HETATM 416 CA DLE B 10 -1.898 2.855 1.450 1.00 0.00 C HETATM 417 CB DLE B 10 -1.511 4.109 2.247 1.00 0.00 C HETATM 418 CG DLE B 10 -0.022 4.091 2.591 1.00 0.00 C HETATM 419 CD1 DLE B 10 0.477 5.526 2.764 1.00 0.00 C HETATM 420 CD2 DLE B 10 0.183 3.324 3.897 1.00 0.00 C HETATM 421 C DLE B 10 -2.139 1.682 2.392 1.00 0.00 C HETATM 422 O DLE B 10 -1.270 1.274 3.137 1.00 0.00 O HETATM 0 HD23 DLE B 10 -0.371 3.814 4.698 1.00 0.00 H new HETATM 0 HD22 DLE B 10 -0.177 2.302 3.779 1.00 0.00 H new HETATM 0 HD21 DLE B 10 1.244 3.308 4.147 1.00 0.00 H new HETATM 0 HD13 DLE B 10 0.325 6.078 1.837 1.00 0.00 H new HETATM 0 HD12 DLE B 10 -0.076 6.009 3.569 1.00 0.00 H new HETATM 0 HD11 DLE B 10 1.539 5.515 3.009 1.00 0.00 H new HETATM 0 HG DLE B 10 0.533 3.606 1.788 1.00 0.00 H new HETATM 0 HB3 DLE B 10 -1.745 5.002 1.667 1.00 0.00 H new HETATM 0 HB2 DLE B 10 -2.100 4.161 3.162 1.00 0.00 H new HETATM 0 HA DLE B 10 -2.815 3.076 0.903 1.00 0.00 H new ATOM 434 N TRP B 11 -3.315 1.123 2.347 1.00 0.00 N ATOM 435 CA TRP B 11 -3.626 -0.037 3.213 1.00 0.00 C ATOM 436 C TRP B 11 -5.070 -0.469 2.974 1.00 0.00 C ATOM 437 O TRP B 11 -6.010 0.188 3.380 1.00 0.00 O ATOM 438 CB TRP B 11 -3.433 0.329 4.681 1.00 0.00 C ATOM 439 CG TRP B 11 -3.392 -0.931 5.479 1.00 0.00 C ATOM 440 CD1 TRP B 11 -4.462 -1.699 5.758 1.00 0.00 C ATOM 441 CD2 TRP B 11 -2.247 -1.591 6.083 1.00 0.00 C ATOM 442 NE1 TRP B 11 -4.054 -2.782 6.515 1.00 0.00 N ATOM 443 CE2 TRP B 11 -2.695 -2.760 6.740 1.00 0.00 C ATOM 444 CE3 TRP B 11 -0.881 -1.286 6.128 1.00 0.00 C ATOM 445 CZ2 TRP B 11 -1.815 -3.598 7.421 1.00 0.00 C ATOM 446 CZ3 TRP B 11 0.014 -2.127 6.810 1.00 0.00 C ATOM 447 CH2 TRP B 11 -0.452 -3.281 7.457 1.00 0.00 C ATOM 0 H TRP B 11 -4.078 1.426 1.741 1.00 0.00 H new ATOM 0 HA TRP B 11 -2.951 -0.857 2.968 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -2.509 0.892 4.813 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -4.247 0.968 5.023 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -5.476 -1.501 5.442 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -4.681 -3.507 6.863 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -0.513 -0.398 5.635 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -2.181 -4.485 7.917 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 1.066 -1.884 6.836 1.00 0.00 H new ATOM 0 HH2 TRP B 11 0.239 -3.924 7.982 1.00 0.00 H new HETATM 458 N DLE B 12 -5.245 -1.572 2.312 1.00 0.00 N HETATM 459 CA DLE B 12 -6.617 -2.074 2.026 1.00 0.00 C HETATM 460 CB DLE B 12 -6.794 -3.489 2.601 1.00 0.00 C HETATM 461 CG DLE B 12 -5.941 -3.678 3.865 1.00 0.00 C HETATM 462 CD1 DLE B 12 -6.810 -3.491 5.110 1.00 0.00 C HETATM 463 CD2 DLE B 12 -5.356 -5.092 3.868 1.00 0.00 C HETATM 464 C DLE B 12 -6.823 -2.121 0.508 1.00 0.00 C HETATM 465 O DLE B 12 -5.882 -2.261 -0.250 1.00 0.00 O HETATM 0 HD23 DLE B 12 -6.166 -5.821 3.861 1.00 0.00 H new HETATM 0 HD22 DLE B 12 -4.735 -5.231 2.983 1.00 0.00 H new HETATM 0 HD21 DLE B 12 -4.749 -5.233 4.763 1.00 0.00 H new HETATM 0 HD13 DLE B 12 -7.235 -2.487 5.109 1.00 0.00 H new HETATM 0 HD12 DLE B 12 -7.615 -4.226 5.106 1.00 0.00 H new HETATM 0 HD11 DLE B 12 -6.200 -3.626 6.003 1.00 0.00 H new HETATM 0 HG DLE B 12 -5.137 -2.942 3.872 1.00 0.00 H new HETATM 0 HB3 DLE B 12 -7.844 -3.661 2.837 1.00 0.00 H new HETATM 0 HB2 DLE B 12 -6.510 -4.228 1.852 1.00 0.00 H new HETATM 0 HA DLE B 12 -7.347 -1.408 2.487 1.00 0.00 H new ATOM 477 N TRP B 13 -8.042 -2.007 0.057 1.00 0.00 N ATOM 478 CA TRP B 13 -8.300 -2.049 -1.413 1.00 0.00 C ATOM 479 C TRP B 13 -9.312 -0.964 -1.788 1.00 0.00 C ATOM 480 O TRP B 13 -10.406 -0.914 -1.263 1.00 0.00 O ATOM 481 CB TRP B 13 -8.866 -3.420 -1.790 1.00 0.00 C ATOM 482 CG TRP B 13 -8.492 -3.743 -3.201 1.00 0.00 C ATOM 483 CD1 TRP B 13 -9.247 -3.462 -4.289 1.00 0.00 C ATOM 484 CD2 TRP B 13 -7.290 -4.403 -3.696 1.00 0.00 C ATOM 485 NE1 TRP B 13 -8.584 -3.907 -5.419 1.00 0.00 N ATOM 486 CE2 TRP B 13 -7.375 -4.493 -5.106 1.00 0.00 C ATOM 487 CE3 TRP B 13 -6.146 -4.926 -3.066 1.00 0.00 C ATOM 488 CZ2 TRP B 13 -6.361 -5.081 -5.863 1.00 0.00 C ATOM 489 CZ3 TRP B 13 -5.124 -5.519 -3.825 1.00 0.00 C ATOM 490 CH2 TRP B 13 -5.232 -5.596 -5.221 1.00 0.00 C ATOM 0 H TRP B 13 -8.870 -1.887 0.640 1.00 0.00 H new ATOM 0 HA TRP B 13 -7.367 -1.876 -1.949 1.00 0.00 H new ATOM 0 HB2 TRP B 13 -8.478 -4.183 -1.116 1.00 0.00 H new ATOM 0 HB3 TRP B 13 -9.951 -3.420 -1.681 1.00 0.00 H new ATOM 0 HD1 TRP B 13 -10.209 -2.971 -4.277 1.00 0.00 H new ATOM 0 HE1 TRP B 13 -8.945 -3.813 -6.368 1.00 0.00 H new ATOM 0 HE3 TRP B 13 -6.053 -4.871 -1.991 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 -6.448 -5.138 -6.938 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 -4.250 -5.918 -3.331 1.00 0.00 H new ATOM 0 HH2 TRP B 13 -4.443 -6.053 -5.800 1.00 0.00 H new HETATM 501 N DLE B 14 -8.960 -0.095 -2.697 1.00 0.00 N HETATM 502 CA DLE B 14 -9.907 0.981 -3.104 1.00 0.00 C HETATM 503 CB DLE B 14 -9.252 1.863 -4.169 1.00 0.00 C HETATM 504 CG DLE B 14 -9.551 1.294 -5.557 1.00 0.00 C HETATM 505 CD1 DLE B 14 -10.945 1.739 -6.003 1.00 0.00 C HETATM 506 CD2 DLE B 14 -8.509 1.806 -6.553 1.00 0.00 C HETATM 507 C DLE B 14 -10.262 1.831 -1.883 1.00 0.00 C HETATM 508 O DLE B 14 -9.595 1.783 -0.869 1.00 0.00 O HETATM 0 HD23 DLE B 14 -8.546 2.895 -6.591 1.00 0.00 H new HETATM 0 HD22 DLE B 14 -7.516 1.488 -6.236 1.00 0.00 H new HETATM 0 HD21 DLE B 14 -8.721 1.401 -7.542 1.00 0.00 H new HETATM 0 HD13 DLE B 14 -11.688 1.374 -5.294 1.00 0.00 H new HETATM 0 HD12 DLE B 14 -10.985 2.828 -6.041 1.00 0.00 H new HETATM 0 HD11 DLE B 14 -11.157 1.333 -6.992 1.00 0.00 H new HETATM 0 HG DLE B 14 -9.513 0.205 -5.519 1.00 0.00 H new HETATM 0 HB3 DLE B 14 -9.629 2.883 -4.094 1.00 0.00 H new HETATM 0 HB2 DLE B 14 -8.175 1.908 -4.007 1.00 0.00 H new HETATM 0 HA DLE B 14 -10.813 0.534 -3.513 1.00 0.00 H new HETATM 0 H DLE B 14 -8.035 -0.149 -3.124 1.00 0.00 H new ATOM 520 N TRP B 15 -11.309 2.606 -1.968 1.00 0.00 N ATOM 521 CA TRP B 15 -11.701 3.449 -0.805 1.00 0.00 C ATOM 522 C TRP B 15 -13.109 4.015 -1.030 1.00 0.00 C ATOM 523 O TRP B 15 -13.619 4.016 -2.132 1.00 0.00 O ATOM 524 CB TRP B 15 -10.672 4.583 -0.626 1.00 0.00 C ATOM 525 CG TRP B 15 -11.101 5.819 -1.361 1.00 0.00 C ATOM 526 CD1 TRP B 15 -11.923 6.769 -0.861 1.00 0.00 C ATOM 527 CD2 TRP B 15 -10.744 6.252 -2.705 1.00 0.00 C ATOM 528 NE1 TRP B 15 -12.095 7.757 -1.811 1.00 0.00 N ATOM 529 CE2 TRP B 15 -11.390 7.485 -2.966 1.00 0.00 C ATOM 530 CE3 TRP B 15 -9.933 5.702 -3.714 1.00 0.00 C ATOM 531 CZ2 TRP B 15 -11.235 8.148 -4.183 1.00 0.00 C ATOM 532 CZ3 TRP B 15 -9.775 6.368 -4.941 1.00 0.00 C ATOM 533 CH2 TRP B 15 -10.425 7.588 -5.175 1.00 0.00 C ATOM 0 H TRP B 15 -11.907 2.691 -2.790 1.00 0.00 H new ATOM 0 HA TRP B 15 -11.715 2.847 0.103 1.00 0.00 H new ATOM 0 HB2 TRP B 15 -10.554 4.808 0.434 1.00 0.00 H new ATOM 0 HB3 TRP B 15 -9.699 4.257 -0.993 1.00 0.00 H new ATOM 0 HD1 TRP B 15 -12.372 6.757 0.121 1.00 0.00 H new ATOM 0 HE1 TRP B 15 -12.673 8.587 -1.675 1.00 0.00 H new ATOM 0 HE3 TRP B 15 -9.429 4.762 -3.545 1.00 0.00 H new ATOM 0 HZ2 TRP B 15 -11.737 9.088 -4.358 1.00 0.00 H new ATOM 0 HZ3 TRP B 15 -9.149 5.938 -5.709 1.00 0.00 H new ATOM 0 HH2 TRP B 15 -10.300 8.095 -6.121 1.00 0.00 H new HETATM 544 CA ETA B 16 -15.108 5.060 -0.147 1.00 0.00 C HETATM 545 N ETA B 16 -13.737 4.497 0.008 1.00 0.00 N HETATM 546 CB ETA B 16 -15.419 5.981 1.034 1.00 0.00 C HETATM 547 O ETA B 16 -14.274 6.077 1.870 1.00 0.00 O HETATM 0 HO ETA B 16 -14.470 6.668 2.627 1.00 0.00 H new HETATM 0 HN1 ETA B 16 -13.170 4.750 0.817 1.00 0.00 H new HETATM 0 HB2 ETA B 16 -15.704 6.969 0.674 1.00 0.00 H new HETATM 0 HB1 ETA B 16 -16.265 5.592 1.600 1.00 0.00 H new HETATM 0 HA2 ETA B 16 -15.181 5.614 -1.083 1.00 0.00 H new HETATM 0 HA1 ETA B 16 -15.840 4.254 -0.196 1.00 0.00 H new TER 554 ETA B 16