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 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 NoAdj-H: B 16 ETA HN1 : 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 USER MOD ----------------------------------------------------------------- HETATM 1 C FVA A 1 14.676 2.477 -2.285 1.00 0.00 C HETATM 2 N FVA A 1 14.081 3.802 -4.279 1.00 0.00 N HETATM 3 O FVA A 1 15.582 1.990 -1.639 1.00 0.00 O HETATM 4 CA FVA A 1 14.743 2.551 -3.811 1.00 0.00 C HETATM 5 CB FVA A 1 16.206 2.550 -4.259 1.00 0.00 C HETATM 6 CG1 FVA A 1 16.970 3.643 -3.511 1.00 0.00 C HETATM 7 CG2 FVA A 1 16.834 1.189 -3.948 1.00 0.00 C HETATM 14 O1 FVA A 1 13.101 4.524 -6.095 1.00 0.00 O HETATM 16 CN FVA A 1 13.534 3.594 -5.445 1.00 0.00 C HETATM 0 HG23 FVA A 1 16.783 1.001 -2.876 1.00 0.00 H new HETATM 0 HG22 FVA A 1 16.291 0.408 -4.480 1.00 0.00 H new HETATM 0 HG21 FVA A 1 17.876 1.188 -4.267 1.00 0.00 H new HETATM 0 HG13 FVA A 1 16.524 4.613 -3.730 1.00 0.00 H new HETATM 0 HG12 FVA A 1 16.919 3.454 -2.439 1.00 0.00 H new HETATM 0 HG11 FVA A 1 18.012 3.642 -3.830 1.00 0.00 H new HETATM 0 HN FVA A 1 13.465 2.580 -5.838 1.00 0.00 H new HETATM 0 HB FVA A 1 16.256 2.739 -5.331 1.00 0.00 H new HETATM 0 HA FVA A 1 14.232 1.688 -4.238 1.00 0.00 H new HETATM 0 H FVA A 1 14.059 4.684 -3.767 1.00 0.00 H new ATOM 20 N GLY A 2 13.608 2.954 -1.702 1.00 0.00 N ATOM 21 CA GLY A 2 13.485 2.903 -0.217 1.00 0.00 C ATOM 22 C GLY A 2 13.511 1.444 0.237 1.00 0.00 C ATOM 23 O GLY A 2 14.340 0.668 -0.193 1.00 0.00 O ATOM 0 H GLY A 2 12.817 3.376 -2.189 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.302 3.456 0.247 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.557 3.379 0.100 1.00 0.00 H new ATOM 27 N ALA A 3 12.611 1.054 1.097 1.00 0.00 N ATOM 28 CA ALA A 3 12.603 -0.362 1.557 1.00 0.00 C ATOM 29 C ALA A 3 11.173 -0.909 1.554 1.00 0.00 C ATOM 30 O ALA A 3 10.207 -0.170 1.575 1.00 0.00 O ATOM 31 CB ALA A 3 13.177 -0.446 2.974 1.00 0.00 C ATOM 0 H ALA A 3 11.886 1.649 1.498 1.00 0.00 H new ATOM 0 HA ALA A 3 13.214 -0.957 0.879 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.170 -1.483 3.308 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.201 -0.071 2.975 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.570 0.157 3.649 1.00 0.00 H new HETATM 37 N DLE A 4 11.036 -2.208 1.549 1.00 0.00 N HETATM 38 CA DLE A 4 9.683 -2.819 1.569 1.00 0.00 C HETATM 39 CB DLE A 4 9.676 -3.974 2.557 1.00 0.00 C HETATM 40 CG DLE A 4 9.954 -3.433 3.955 1.00 0.00 C HETATM 41 CD1 DLE A 4 9.685 -4.521 4.994 1.00 0.00 C HETATM 42 CD2 DLE A 4 11.412 -2.990 4.041 1.00 0.00 C HETATM 43 C DLE A 4 9.304 -3.355 0.186 1.00 0.00 C HETATM 44 O DLE A 4 9.912 -4.274 -0.326 1.00 0.00 O HETATM 0 HD23 DLE A 4 12.063 -3.841 3.842 1.00 0.00 H new HETATM 0 HD22 DLE A 4 11.599 -2.210 3.303 1.00 0.00 H new HETATM 0 HD21 DLE A 4 11.616 -2.602 5.039 1.00 0.00 H new HETATM 0 HD13 DLE A 4 8.643 -4.836 4.930 1.00 0.00 H new HETATM 0 HD12 DLE A 4 10.334 -5.375 4.803 1.00 0.00 H new HETATM 0 HD11 DLE A 4 9.885 -4.129 5.991 1.00 0.00 H new HETATM 0 HG DLE A 4 9.301 -2.583 4.153 1.00 0.00 H new HETATM 0 HB3 DLE A 4 8.712 -4.482 2.535 1.00 0.00 H new HETATM 0 HB2 DLE A 4 10.431 -4.710 2.281 1.00 0.00 H new HETATM 0 HA DLE A 4 8.962 -2.055 1.861 1.00 0.00 H new HETATM 0 H DLE A 4 11.774 -2.583 2.145 1.00 0.00 H new ATOM 56 N ALA A 5 8.288 -2.799 -0.407 1.00 0.00 N ATOM 57 CA ALA A 5 7.838 -3.273 -1.745 1.00 0.00 C ATOM 58 C ALA A 5 6.650 -2.421 -2.192 1.00 0.00 C ATOM 59 O ALA A 5 5.543 -2.900 -2.330 1.00 0.00 O ATOM 60 CB ALA A 5 7.401 -4.736 -1.647 1.00 0.00 C ATOM 0 H ALA A 5 7.744 -2.029 -0.019 1.00 0.00 H new ATOM 0 HA ALA A 5 8.653 -3.187 -2.463 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.071 -5.084 -2.626 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.240 -5.344 -1.309 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.580 -4.824 -0.936 1.00 0.00 H new HETATM 66 N DVA A 6 6.872 -1.157 -2.402 1.00 0.00 N HETATM 67 CA DVA A 6 5.759 -0.258 -2.819 1.00 0.00 C HETATM 68 CB DVA A 6 6.048 0.299 -4.206 1.00 0.00 C HETATM 69 CG1 DVA A 6 6.806 -0.742 -5.034 1.00 0.00 C HETATM 70 CG2 DVA A 6 4.731 0.652 -4.905 1.00 0.00 C HETATM 71 C DVA A 6 5.681 0.898 -1.817 1.00 0.00 C HETATM 72 O DVA A 6 6.677 1.525 -1.523 1.00 0.00 O HETATM 0 HG23 DVA A 6 4.116 -0.243 -4.996 1.00 0.00 H new HETATM 0 HG22 DVA A 6 4.197 1.400 -4.319 1.00 0.00 H new HETATM 0 HG21 DVA A 6 4.941 1.050 -5.898 1.00 0.00 H new HETATM 0 HG13 DVA A 6 7.747 -0.985 -4.540 1.00 0.00 H new HETATM 0 HG12 DVA A 6 6.201 -1.644 -5.127 1.00 0.00 H new HETATM 0 HG11 DVA A 6 7.011 -0.339 -6.026 1.00 0.00 H new HETATM 0 HB DVA A 6 6.658 1.197 -4.111 1.00 0.00 H new HETATM 0 HA DVA A 6 4.818 -0.808 -2.843 1.00 0.00 H new ATOM 82 N VAL A 7 4.528 1.195 -1.275 1.00 0.00 N ATOM 83 CA VAL A 7 4.459 2.305 -0.289 1.00 0.00 C ATOM 84 C VAL A 7 3.210 2.177 0.592 1.00 0.00 C ATOM 85 O VAL A 7 2.328 3.012 0.572 1.00 0.00 O ATOM 86 CB VAL A 7 4.444 3.665 -1.000 1.00 0.00 C ATOM 87 CG1 VAL A 7 5.271 4.665 -0.191 1.00 0.00 C ATOM 88 CG2 VAL A 7 5.041 3.537 -2.404 1.00 0.00 C ATOM 0 H VAL A 7 3.645 0.723 -1.471 1.00 0.00 H new ATOM 0 HA VAL A 7 5.346 2.241 0.341 1.00 0.00 H new ATOM 0 HB VAL A 7 3.414 4.011 -1.082 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.263 5.633 -0.692 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.843 4.769 0.806 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.297 4.307 -0.109 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.024 4.509 -2.897 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.070 3.185 -2.331 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.455 2.825 -2.985 1.00 0.00 H new HETATM 98 N DVA A 8 3.176 1.167 1.408 1.00 0.00 N HETATM 99 CA DVA A 8 2.040 0.983 2.366 1.00 0.00 C HETATM 100 CB DVA A 8 2.594 1.269 3.752 1.00 0.00 C HETATM 101 CG1 DVA A 8 2.968 2.744 3.849 1.00 0.00 C HETATM 102 CG2 DVA A 8 1.555 0.923 4.816 1.00 0.00 C HETATM 103 C DVA A 8 1.490 -0.455 2.362 1.00 0.00 C HETATM 104 O DVA A 8 2.093 -1.360 2.905 1.00 0.00 O HETATM 0 HG23 DVA A 8 0.659 1.524 4.659 1.00 0.00 H new HETATM 0 HG22 DVA A 8 1.300 -0.134 4.745 1.00 0.00 H new HETATM 0 HG21 DVA A 8 1.963 1.132 5.805 1.00 0.00 H new HETATM 0 HG13 DVA A 8 3.723 2.978 3.098 1.00 0.00 H new HETATM 0 HG12 DVA A 8 2.083 3.356 3.676 1.00 0.00 H new HETATM 0 HG11 DVA A 8 3.366 2.954 4.842 1.00 0.00 H new HETATM 0 HB DVA A 8 3.480 0.657 3.920 1.00 0.00 H new HETATM 0 HA DVA A 8 1.224 1.646 2.079 1.00 0.00 H new ATOM 114 N TRP A 9 0.330 -0.673 1.801 1.00 0.00 N ATOM 115 CA TRP A 9 -0.249 -2.046 1.814 1.00 0.00 C ATOM 116 C TRP A 9 -1.439 -2.101 0.860 1.00 0.00 C ATOM 117 O TRP A 9 -2.523 -1.681 1.193 1.00 0.00 O ATOM 118 CB TRP A 9 -0.739 -2.379 3.228 1.00 0.00 C ATOM 119 CG TRP A 9 -1.001 -3.845 3.341 1.00 0.00 C ATOM 120 CD1 TRP A 9 -2.196 -4.388 3.653 1.00 0.00 C ATOM 121 CD2 TRP A 9 -0.079 -4.957 3.158 1.00 0.00 C ATOM 122 NE1 TRP A 9 -2.073 -5.765 3.668 1.00 0.00 N ATOM 123 CE2 TRP A 9 -0.787 -6.166 3.369 1.00 0.00 C ATOM 124 CE3 TRP A 9 1.286 -5.038 2.831 1.00 0.00 C ATOM 125 CZ2 TRP A 9 -0.162 -7.408 3.260 1.00 0.00 C ATOM 126 CZ3 TRP A 9 1.918 -6.289 2.719 1.00 0.00 C ATOM 127 CH2 TRP A 9 1.195 -7.470 2.933 1.00 0.00 C ATOM 0 H TRP A 9 -0.238 0.036 1.337 1.00 0.00 H new ATOM 0 HA TRP A 9 0.513 -2.762 1.505 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.008 -2.076 3.962 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.648 -1.820 3.449 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.102 -3.837 3.858 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.839 -6.406 3.875 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.853 -4.134 2.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.723 -8.316 3.427 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.967 -6.340 2.467 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.686 -8.428 2.845 1.00 0.00 H new HETATM 138 N DLE A 10 -1.257 -2.600 -0.326 1.00 0.00 N HETATM 139 CA DLE A 10 -2.406 -2.657 -1.275 1.00 0.00 C HETATM 140 CB DLE A 10 -2.382 -3.957 -2.100 1.00 0.00 C HETATM 141 CG DLE A 10 -1.007 -4.628 -2.037 1.00 0.00 C HETATM 142 CD1 DLE A 10 -1.121 -6.065 -2.550 1.00 0.00 C HETATM 143 CD2 DLE A 10 -0.012 -3.864 -2.908 1.00 0.00 C HETATM 144 C DLE A 10 -2.390 -1.431 -2.189 1.00 0.00 C HETATM 145 O DLE A 10 -1.434 -1.165 -2.889 1.00 0.00 O HETATM 0 HD23 DLE A 10 -0.361 -3.859 -3.941 1.00 0.00 H new HETATM 0 HD22 DLE A 10 0.073 -2.838 -2.549 1.00 0.00 H new HETATM 0 HD21 DLE A 10 0.963 -4.348 -2.857 1.00 0.00 H new HETATM 0 HD13 DLE A 10 -1.825 -6.618 -1.929 1.00 0.00 H new HETATM 0 HD12 DLE A 10 -1.475 -6.056 -3.581 1.00 0.00 H new HETATM 0 HD11 DLE A 10 -0.144 -6.545 -2.506 1.00 0.00 H new HETATM 0 HG DLE A 10 -0.657 -4.627 -1.005 1.00 0.00 H new HETATM 0 HB3 DLE A 10 -3.142 -4.643 -1.725 1.00 0.00 H new HETATM 0 HB2 DLE A 10 -2.635 -3.737 -3.137 1.00 0.00 H new HETATM 0 HA DLE A 10 -3.331 -2.652 -0.698 1.00 0.00 H new HETATM 0 H DLE A 10 -0.586 -3.367 -0.291 1.00 0.00 H new ATOM 157 N TRP A 11 -3.450 -0.671 -2.165 1.00 0.00 N ATOM 158 CA TRP A 11 -3.521 0.554 -3.002 1.00 0.00 C ATOM 159 C TRP A 11 -4.878 1.227 -2.784 1.00 0.00 C ATOM 160 O TRP A 11 -5.901 0.764 -3.250 1.00 0.00 O ATOM 161 CB TRP A 11 -3.353 0.200 -4.477 1.00 0.00 C ATOM 162 CG TRP A 11 -3.145 1.459 -5.253 1.00 0.00 C ATOM 163 CD1 TRP A 11 -4.100 2.373 -5.512 1.00 0.00 C ATOM 164 CD2 TRP A 11 -1.924 1.963 -5.859 1.00 0.00 C ATOM 165 NE1 TRP A 11 -3.550 3.402 -6.253 1.00 0.00 N ATOM 166 CE2 TRP A 11 -2.208 3.194 -6.491 1.00 0.00 C ATOM 167 CE3 TRP A 11 -0.616 1.470 -5.921 1.00 0.00 C ATOM 168 CZ2 TRP A 11 -1.224 3.913 -7.165 1.00 0.00 C ATOM 169 CZ3 TRP A 11 0.383 2.189 -6.598 1.00 0.00 C ATOM 170 CH2 TRP A 11 0.079 3.409 -7.220 1.00 0.00 C ATOM 0 H TRP A 11 -4.277 -0.850 -1.595 1.00 0.00 H new ATOM 0 HA TRP A 11 -2.718 1.233 -2.715 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.504 -0.470 -4.610 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.235 -0.327 -4.842 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.130 2.312 -5.192 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.072 4.214 -6.583 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.373 0.531 -5.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.465 4.852 -7.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.390 1.801 -6.640 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.850 3.958 -7.740 1.00 0.00 H new HETATM 181 N DLE A 12 -4.884 2.313 -2.073 1.00 0.00 N HETATM 182 CA DLE A 12 -6.163 3.033 -1.803 1.00 0.00 C HETATM 183 CB DLE A 12 -6.076 4.476 -2.328 1.00 0.00 C HETATM 184 CG DLE A 12 -5.240 4.536 -3.613 1.00 0.00 C HETATM 185 CD1 DLE A 12 -6.164 4.472 -4.831 1.00 0.00 C HETATM 186 CD2 DLE A 12 -4.459 5.851 -3.643 1.00 0.00 C HETATM 187 C DLE A 12 -6.407 3.069 -0.290 1.00 0.00 C HETATM 188 O DLE A 12 -5.481 3.034 0.496 1.00 0.00 O HETATM 0 HD23 DLE A 12 -5.156 6.689 -3.621 1.00 0.00 H new HETATM 0 HD22 DLE A 12 -3.801 5.903 -2.776 1.00 0.00 H new HETATM 0 HD21 DLE A 12 -3.863 5.899 -4.554 1.00 0.00 H new HETATM 0 HD13 DLE A 12 -6.729 3.540 -4.810 1.00 0.00 H new HETATM 0 HD12 DLE A 12 -6.854 5.315 -4.809 1.00 0.00 H new HETATM 0 HD11 DLE A 12 -5.568 4.515 -5.743 1.00 0.00 H new HETATM 0 HG DLE A 12 -4.549 3.693 -3.637 1.00 0.00 H new HETATM 0 HB3 DLE A 12 -7.078 4.859 -2.522 1.00 0.00 H new HETATM 0 HB2 DLE A 12 -5.631 5.118 -1.568 1.00 0.00 H new HETATM 0 HA DLE A 12 -6.979 2.514 -2.306 1.00 0.00 H new ATOM 200 N TRP A 13 -7.643 3.148 0.129 1.00 0.00 N ATOM 201 CA TRP A 13 -7.927 3.197 1.594 1.00 0.00 C ATOM 202 C TRP A 13 -9.170 2.362 1.921 1.00 0.00 C ATOM 203 O TRP A 13 -10.233 2.573 1.373 1.00 0.00 O ATOM 204 CB TRP A 13 -8.171 4.647 2.014 1.00 0.00 C ATOM 205 CG TRP A 13 -7.791 4.820 3.448 1.00 0.00 C ATOM 206 CD1 TRP A 13 -8.618 4.618 4.499 1.00 0.00 C ATOM 207 CD2 TRP A 13 -6.509 5.224 4.007 1.00 0.00 C ATOM 208 NE1 TRP A 13 -7.925 4.873 5.668 1.00 0.00 N ATOM 209 CE2 TRP A 13 -6.620 5.250 5.417 1.00 0.00 C ATOM 210 CE3 TRP A 13 -5.271 5.568 3.433 1.00 0.00 C ATOM 211 CZ2 TRP A 13 -5.542 5.604 6.230 1.00 0.00 C ATOM 212 CZ3 TRP A 13 -4.184 5.924 4.248 1.00 0.00 C ATOM 213 CH2 TRP A 13 -4.320 5.942 5.643 1.00 0.00 C ATOM 0 H TRP A 13 -8.464 3.181 -0.476 1.00 0.00 H new ATOM 0 HA TRP A 13 -7.072 2.791 2.134 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.587 5.321 1.388 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.220 4.907 1.871 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -9.651 4.308 4.436 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -8.328 4.793 6.602 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -5.156 5.558 2.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -5.652 5.617 7.304 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.238 6.185 3.797 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.480 6.217 6.264 1.00 0.00 H new HETATM 224 N DLE A 14 -9.044 1.423 2.821 1.00 0.00 N HETATM 225 CA DLE A 14 -10.218 0.580 3.192 1.00 0.00 C HETATM 226 CB DLE A 14 -9.840 -0.336 4.359 1.00 0.00 C HETATM 227 CG DLE A 14 -9.752 0.486 5.646 1.00 0.00 C HETATM 228 CD1 DLE A 14 -11.163 0.812 6.142 1.00 0.00 C HETATM 229 CD2 DLE A 14 -9.010 -0.318 6.715 1.00 0.00 C HETATM 230 C DLE A 14 -10.644 -0.265 1.991 1.00 0.00 C HETATM 231 O DLE A 14 -10.002 -0.263 0.961 1.00 0.00 O HETATM 0 HD23 DLE A 14 -9.549 -1.245 6.912 1.00 0.00 H new HETATM 0 HD22 DLE A 14 -8.005 -0.550 6.363 1.00 0.00 H new HETATM 0 HD21 DLE A 14 -8.947 0.267 7.632 1.00 0.00 H new HETATM 0 HD13 DLE A 14 -11.693 1.385 5.381 1.00 0.00 H new HETATM 0 HD12 DLE A 14 -11.702 -0.114 6.339 1.00 0.00 H new HETATM 0 HD11 DLE A 14 -11.100 1.398 7.059 1.00 0.00 H new HETATM 0 HG DLE A 14 -9.213 1.413 5.448 1.00 0.00 H new HETATM 0 HB3 DLE A 14 -10.582 -1.126 4.470 1.00 0.00 H new HETATM 0 HB2 DLE A 14 -8.885 -0.822 4.159 1.00 0.00 H new HETATM 0 HA DLE A 14 -11.046 1.223 3.490 1.00 0.00 H new HETATM 0 H DLE A 14 -8.166 1.327 3.331 1.00 0.00 H new ATOM 243 N TRP A 15 -11.730 -0.978 2.114 1.00 0.00 N ATOM 244 CA TRP A 15 -12.206 -1.816 0.976 1.00 0.00 C ATOM 245 C TRP A 15 -13.665 -2.221 1.214 1.00 0.00 C ATOM 246 O TRP A 15 -14.253 -1.891 2.225 1.00 0.00 O ATOM 247 CB TRP A 15 -11.320 -3.066 0.842 1.00 0.00 C ATOM 248 CG TRP A 15 -11.772 -4.136 1.791 1.00 0.00 C ATOM 249 CD1 TRP A 15 -12.614 -5.145 1.474 1.00 0.00 C ATOM 250 CD2 TRP A 15 -11.416 -4.322 3.191 1.00 0.00 C ATOM 251 NE1 TRP A 15 -12.803 -5.938 2.592 1.00 0.00 N ATOM 252 CE2 TRP A 15 -12.084 -5.471 3.676 1.00 0.00 C ATOM 253 CE3 TRP A 15 -10.590 -3.613 4.079 1.00 0.00 C ATOM 254 CZ2 TRP A 15 -11.937 -5.901 4.996 1.00 0.00 C ATOM 255 CZ3 TRP A 15 -10.439 -4.042 5.408 1.00 0.00 C ATOM 256 CH2 TRP A 15 -11.111 -5.184 5.865 1.00 0.00 C ATOM 0 H TRP A 15 -12.309 -1.017 2.953 1.00 0.00 H new ATOM 0 HA TRP A 15 -12.143 -1.243 0.051 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -11.360 -3.439 -0.181 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -10.281 -2.806 1.046 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -13.065 -5.306 0.506 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -13.399 -6.765 2.613 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -10.067 -2.732 3.737 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -12.458 -6.781 5.343 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -9.801 -3.489 6.082 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -10.990 -5.509 6.888 1.00 0.00 H new HETATM 267 CA ETA A 16 -15.668 -3.357 0.464 1.00 0.00 C HETATM 268 N ETA A 16 -14.251 -2.933 0.291 1.00 0.00 N HETATM 269 CB ETA A 16 -16.069 -4.278 -0.687 1.00 0.00 C HETATM 270 O ETA A 16 -17.486 -4.387 -0.729 1.00 0.00 O HETATM 0 HO ETA A 16 -17.747 -4.976 -1.468 1.00 0.00 H new HETATM 0 HN1 ETA A 16 -13.714 -3.264 -0.511 1.00 0.00 H new HETATM 0 HB2 ETA A 16 -15.695 -3.883 -1.631 1.00 0.00 H new HETATM 0 HB1 ETA A 16 -15.621 -5.263 -0.553 1.00 0.00 H new HETATM 0 HA2 ETA A 16 -15.791 -3.873 1.416 1.00 0.00 H new HETATM 0 HA1 ETA A 16 -16.320 -2.484 0.489 1.00 0.00 H new TER 277 ETA A 16 HETATM 278 C FVA B 1 14.121 -4.699 2.265 1.00 0.00 C HETATM 279 N FVA B 1 13.251 -5.867 4.262 1.00 0.00 N HETATM 280 O FVA B 1 15.094 -4.361 1.622 1.00 0.00 O HETATM 281 CA FVA B 1 14.171 -4.789 3.792 1.00 0.00 C HETATM 282 CB FVA B 1 15.603 -5.103 4.239 1.00 0.00 C HETATM 283 CG1 FVA B 1 16.494 -3.885 3.990 1.00 0.00 C HETATM 284 CG2 FVA B 1 15.607 -5.440 5.732 1.00 0.00 C HETATM 291 O1 FVA B 1 13.853 -7.961 4.486 1.00 0.00 O HETATM 293 CN FVA B 1 13.616 -7.017 3.758 1.00 0.00 C HETATM 0 HG23 FVA B 1 15.227 -4.589 6.298 1.00 0.00 H new HETATM 0 HG22 FVA B 1 14.972 -6.307 5.911 1.00 0.00 H new HETATM 0 HG21 FVA B 1 16.625 -5.664 6.052 1.00 0.00 H new HETATM 0 HG13 FVA B 1 16.490 -3.643 2.927 1.00 0.00 H new HETATM 0 HG12 FVA B 1 16.115 -3.035 4.557 1.00 0.00 H new HETATM 0 HG11 FVA B 1 17.512 -4.108 4.308 1.00 0.00 H new HETATM 0 HN FVA B 1 13.708 -7.130 2.678 1.00 0.00 H new HETATM 0 HB FVA B 1 15.983 -5.953 3.672 1.00 0.00 H new HETATM 0 HA FVA B 1 13.858 -3.837 4.221 1.00 0.00 H new HETATM 0 H FVA B 1 12.455 -5.727 4.884 1.00 0.00 H new ATOM 297 N GLY B 2 12.992 -4.995 1.680 1.00 0.00 N ATOM 298 CA GLY B 2 12.879 -4.920 0.195 1.00 0.00 C ATOM 299 C GLY B 2 13.137 -3.481 -0.256 1.00 0.00 C ATOM 300 O GLY B 2 14.073 -2.843 0.184 1.00 0.00 O ATOM 0 H GLY B 2 12.143 -5.285 2.166 1.00 0.00 H new ATOM 0 HA2 GLY B 2 13.597 -5.594 -0.271 1.00 0.00 H new ATOM 0 HA3 GLY B 2 11.887 -5.241 -0.123 1.00 0.00 H new ATOM 304 N ALA B 3 12.318 -2.958 -1.128 1.00 0.00 N ATOM 305 CA ALA B 3 12.533 -1.559 -1.591 1.00 0.00 C ATOM 306 C ALA B 3 11.204 -0.799 -1.598 1.00 0.00 C ATOM 307 O ALA B 3 10.136 -1.383 -1.634 1.00 0.00 O ATOM 308 CB ALA B 3 13.120 -1.568 -3.005 1.00 0.00 C ATOM 0 H ALA B 3 11.515 -3.436 -1.537 1.00 0.00 H new ATOM 0 HA ALA B 3 13.226 -1.064 -0.911 1.00 0.00 H new ATOM 0 HB1 ALA B 3 13.276 -0.543 -3.341 1.00 0.00 H new ATOM 0 HB2 ALA B 3 14.073 -2.097 -3.000 1.00 0.00 H new ATOM 0 HB3 ALA B 3 12.430 -2.070 -3.682 1.00 0.00 H new HETATM 314 N DLE B 4 11.265 0.504 -1.587 1.00 0.00 N HETATM 315 CA DLE B 4 10.020 1.314 -1.615 1.00 0.00 C HETATM 316 CB DLE B 4 10.178 2.417 -2.648 1.00 0.00 C HETATM 317 CG DLE B 4 10.339 1.783 -4.023 1.00 0.00 C HETATM 318 CD1 DLE B 4 10.194 2.852 -5.107 1.00 0.00 C HETATM 319 CD2 DLE B 4 11.720 1.139 -4.119 1.00 0.00 C HETATM 320 C DLE B 4 9.752 1.952 -0.249 1.00 0.00 C HETATM 321 O DLE B 4 10.509 2.775 0.225 1.00 0.00 O HETATM 0 HD23 DLE B 4 12.487 1.900 -3.975 1.00 0.00 H new HETATM 0 HD22 DLE B 4 11.819 0.374 -3.349 1.00 0.00 H new HETATM 0 HD21 DLE B 4 11.841 0.683 -5.102 1.00 0.00 H new HETATM 0 HD13 DLE B 4 9.208 3.311 -5.036 1.00 0.00 H new HETATM 0 HD12 DLE B 4 10.960 3.615 -4.970 1.00 0.00 H new HETATM 0 HD11 DLE B 4 10.310 2.393 -6.089 1.00 0.00 H new HETATM 0 HG DLE B 4 9.569 1.025 -4.167 1.00 0.00 H new HETATM 0 HB3 DLE B 4 9.308 3.074 -2.635 1.00 0.00 H new HETATM 0 HB2 DLE B 4 11.046 3.033 -2.413 1.00 0.00 H new HETATM 0 HA DLE B 4 9.183 0.662 -1.867 1.00 0.00 H new HETATM 0 H DLE B 4 12.041 0.740 -2.206 1.00 0.00 H new ATOM 333 N ALA B 5 8.668 1.590 0.373 1.00 0.00 N ATOM 334 CA ALA B 5 8.321 2.176 1.699 1.00 0.00 C ATOM 335 C ALA B 5 7.003 1.564 2.170 1.00 0.00 C ATOM 336 O ALA B 5 6.007 2.242 2.328 1.00 0.00 O ATOM 337 CB ALA B 5 8.156 3.690 1.559 1.00 0.00 C ATOM 0 H ALA B 5 8.000 0.906 0.018 1.00 0.00 H new ATOM 0 HA ALA B 5 9.111 1.966 2.420 1.00 0.00 H new ATOM 0 HB1 ALA B 5 7.902 4.119 2.528 1.00 0.00 H new ATOM 0 HB2 ALA B 5 9.089 4.126 1.202 1.00 0.00 H new ATOM 0 HB3 ALA B 5 7.359 3.905 0.847 1.00 0.00 H new HETATM 343 N DVA B 6 6.990 0.279 2.372 1.00 0.00 N HETATM 344 CA DVA B 6 5.740 -0.401 2.805 1.00 0.00 C HETATM 345 CB DVA B 6 5.934 -0.985 4.197 1.00 0.00 C HETATM 346 CG1 DVA B 6 6.835 -0.062 5.020 1.00 0.00 C HETATM 347 CG2 DVA B 6 4.575 -1.125 4.889 1.00 0.00 C HETATM 348 C DVA B 6 5.456 -1.532 1.811 1.00 0.00 C HETATM 349 O DVA B 6 6.325 -2.327 1.524 1.00 0.00 O HETATM 0 HG23 DVA B 6 4.105 -0.145 4.970 1.00 0.00 H new HETATM 0 HG22 DVA B 6 3.936 -1.787 4.305 1.00 0.00 H new HETATM 0 HG21 DVA B 6 4.716 -1.543 5.886 1.00 0.00 H new HETATM 0 HG13 DVA B 6 7.804 0.033 4.529 1.00 0.00 H new HETATM 0 HG12 DVA B 6 6.371 0.921 5.101 1.00 0.00 H new HETATM 0 HG11 DVA B 6 6.973 -0.482 6.016 1.00 0.00 H new HETATM 0 HB DVA B 6 6.401 -1.967 4.115 1.00 0.00 H new HETATM 0 HA DVA B 6 4.909 0.304 2.832 1.00 0.00 H new ATOM 359 N VAL B 7 4.270 -1.625 1.265 1.00 0.00 N ATOM 360 CA VAL B 7 4.018 -2.712 0.284 1.00 0.00 C ATOM 361 C VAL B 7 2.817 -2.373 -0.608 1.00 0.00 C ATOM 362 O VAL B 7 1.809 -3.051 -0.605 1.00 0.00 O ATOM 363 CB VAL B 7 3.762 -4.045 1.001 1.00 0.00 C ATOM 364 CG1 VAL B 7 4.459 -5.171 0.237 1.00 0.00 C ATOM 365 CG2 VAL B 7 4.310 -3.992 2.431 1.00 0.00 C ATOM 0 H VAL B 7 3.482 -1.006 1.454 1.00 0.00 H new ATOM 0 HA VAL B 7 4.908 -2.808 -0.338 1.00 0.00 H new ATOM 0 HB VAL B 7 2.688 -4.227 1.038 1.00 0.00 H new ATOM 0 HG11 VAL B 7 4.280 -6.120 0.743 1.00 0.00 H new ATOM 0 HG12 VAL B 7 4.064 -5.221 -0.778 1.00 0.00 H new ATOM 0 HG13 VAL B 7 5.531 -4.977 0.200 1.00 0.00 H new ATOM 0 HG21 VAL B 7 4.122 -4.944 2.928 1.00 0.00 H new ATOM 0 HG22 VAL B 7 5.383 -3.803 2.403 1.00 0.00 H new ATOM 0 HG23 VAL B 7 3.815 -3.191 2.981 1.00 0.00 H new HETATM 375 N DVA B 8 2.958 -1.363 -1.414 1.00 0.00 N HETATM 376 CA DVA B 8 1.876 -0.987 -2.380 1.00 0.00 C HETATM 377 CB DVA B 8 2.383 -1.372 -3.761 1.00 0.00 C HETATM 378 CG1 DVA B 8 2.575 -2.885 -3.836 1.00 0.00 C HETATM 379 CG2 DVA B 8 1.393 -0.915 -4.830 1.00 0.00 C HETATM 380 C DVA B 8 1.592 0.528 -2.392 1.00 0.00 C HETATM 381 O DVA B 8 2.353 1.298 -2.943 1.00 0.00 O HETATM 0 HG23 DVA B 8 0.427 -1.390 -4.659 1.00 0.00 H new HETATM 0 HG22 DVA B 8 1.278 0.168 -4.781 1.00 0.00 H new HETATM 0 HG21 DVA B 8 1.766 -1.196 -5.815 1.00 0.00 H new HETATM 0 HG13 DVA B 8 3.301 -3.197 -3.085 1.00 0.00 H new HETATM 0 HG12 DVA B 8 1.623 -3.382 -3.649 1.00 0.00 H new HETATM 0 HG11 DVA B 8 2.938 -3.157 -4.827 1.00 0.00 H new HETATM 0 HB DVA B 8 3.340 -0.882 -3.939 1.00 0.00 H new HETATM 0 HA DVA B 8 0.954 -1.493 -2.093 1.00 0.00 H new ATOM 391 N TRP B 9 0.488 0.970 -1.846 1.00 0.00 N ATOM 392 CA TRP B 9 0.192 2.436 -1.898 1.00 0.00 C ATOM 393 C TRP B 9 -0.928 2.801 -0.926 1.00 0.00 C ATOM 394 O TRP B 9 -2.023 3.118 -1.335 1.00 0.00 O ATOM 395 CB TRP B 9 -0.268 2.804 -3.313 1.00 0.00 C ATOM 396 CG TRP B 9 -0.262 4.290 -3.481 1.00 0.00 C ATOM 397 CD1 TRP B 9 -1.333 5.027 -3.849 1.00 0.00 C ATOM 398 CD2 TRP B 9 0.839 5.229 -3.302 1.00 0.00 C ATOM 399 NE1 TRP B 9 -0.964 6.358 -3.904 1.00 0.00 N ATOM 400 CE2 TRP B 9 0.365 6.535 -3.576 1.00 0.00 C ATOM 401 CE3 TRP B 9 2.187 5.078 -2.932 1.00 0.00 C ATOM 402 CZ2 TRP B 9 1.199 7.649 -3.486 1.00 0.00 C ATOM 403 CZ3 TRP B 9 3.029 6.199 -2.841 1.00 0.00 C ATOM 404 CH2 TRP B 9 2.536 7.482 -3.116 1.00 0.00 C ATOM 0 H TRP B 9 -0.210 0.394 -1.375 1.00 0.00 H new ATOM 0 HA TRP B 9 1.097 2.978 -1.625 1.00 0.00 H new ATOM 0 HB2 TRP B 9 0.390 2.344 -4.050 1.00 0.00 H new ATOM 0 HB3 TRP B 9 -1.270 2.413 -3.492 1.00 0.00 H new ATOM 0 HD1 TRP B 9 -2.318 4.639 -4.065 1.00 0.00 H new ATOM 0 HE1 TRP B 9 -1.597 7.117 -4.156 1.00 0.00 H new ATOM 0 HE3 TRP B 9 2.578 4.094 -2.716 1.00 0.00 H new ATOM 0 HZ2 TRP B 9 0.814 8.635 -3.701 1.00 0.00 H new ATOM 0 HZ3 TRP B 9 4.063 6.071 -2.557 1.00 0.00 H new ATOM 0 HH2 TRP B 9 3.188 8.340 -3.042 1.00 0.00 H new HETATM 415 N DLE B 10 -0.677 2.776 0.351 1.00 0.00 N HETATM 416 CA DLE B 10 -1.762 3.138 1.305 1.00 0.00 C HETATM 417 CB DLE B 10 -1.399 4.414 2.078 1.00 0.00 C HETATM 418 CG DLE B 10 0.078 4.401 2.476 1.00 0.00 C HETATM 419 CD1 DLE B 10 0.563 5.838 2.674 1.00 0.00 C HETATM 420 CD2 DLE B 10 0.242 3.628 3.785 1.00 0.00 C HETATM 421 C DLE B 10 -1.995 1.985 2.276 1.00 0.00 C HETATM 422 O DLE B 10 -1.118 1.589 3.017 1.00 0.00 O HETATM 0 HD23 DLE B 10 -0.342 4.111 4.568 1.00 0.00 H new HETATM 0 HD22 DLE B 10 -0.108 2.605 3.650 1.00 0.00 H new HETATM 0 HD21 DLE B 10 1.294 3.617 4.072 1.00 0.00 H new HETATM 0 HD13 DLE B 10 0.441 6.394 1.745 1.00 0.00 H new HETATM 0 HD12 DLE B 10 -0.022 6.314 3.461 1.00 0.00 H new HETATM 0 HD11 DLE B 10 1.615 5.831 2.958 1.00 0.00 H new HETATM 0 HG DLE B 10 0.664 3.922 1.691 1.00 0.00 H new HETATM 0 HB3 DLE B 10 -1.608 5.290 1.463 1.00 0.00 H new HETATM 0 HB2 DLE B 10 -2.021 4.495 2.970 1.00 0.00 H new HETATM 0 HA DLE B 10 -2.676 3.327 0.743 1.00 0.00 H new ATOM 434 N TRP B 11 -3.177 1.435 2.262 1.00 0.00 N ATOM 435 CA TRP B 11 -3.486 0.301 3.159 1.00 0.00 C ATOM 436 C TRP B 11 -4.937 -0.114 2.939 1.00 0.00 C ATOM 437 O TRP B 11 -5.863 0.617 3.233 1.00 0.00 O ATOM 438 CB TRP B 11 -3.271 0.704 4.613 1.00 0.00 C ATOM 439 CG TRP B 11 -3.254 -0.531 5.447 1.00 0.00 C ATOM 440 CD1 TRP B 11 -4.330 -1.296 5.705 1.00 0.00 C ATOM 441 CD2 TRP B 11 -2.132 -1.165 6.116 1.00 0.00 C ATOM 442 NE1 TRP B 11 -3.946 -2.356 6.506 1.00 0.00 N ATOM 443 CE2 TRP B 11 -2.599 -2.317 6.786 1.00 0.00 C ATOM 444 CE3 TRP B 11 -0.772 -0.849 6.209 1.00 0.00 C ATOM 445 CZ2 TRP B 11 -1.745 -3.131 7.525 1.00 0.00 C ATOM 446 CZ3 TRP B 11 0.099 -1.665 6.951 1.00 0.00 C ATOM 447 CH2 TRP B 11 -0.388 -2.804 7.609 1.00 0.00 C ATOM 0 H TRP B 11 -3.946 1.730 1.660 1.00 0.00 H new ATOM 0 HA TRP B 11 -2.824 -0.535 2.935 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -2.332 1.247 4.721 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -4.066 1.373 4.942 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -5.331 -1.112 5.345 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -4.582 -3.077 6.847 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -0.389 0.028 5.707 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -2.127 -4.007 8.029 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 1.148 -1.414 7.015 1.00 0.00 H new ATOM 0 HH2 TRP B 11 0.284 -3.428 8.180 1.00 0.00 H new HETATM 458 N DLE B 12 -5.129 -1.280 2.408 1.00 0.00 N HETATM 459 CA DLE B 12 -6.507 -1.774 2.133 1.00 0.00 C HETATM 460 CB DLE B 12 -6.696 -3.182 2.717 1.00 0.00 C HETATM 461 CG DLE B 12 -5.893 -3.342 4.013 1.00 0.00 C HETATM 462 CD1 DLE B 12 -6.761 -2.950 5.210 1.00 0.00 C HETATM 463 CD2 DLE B 12 -5.462 -4.803 4.162 1.00 0.00 C HETATM 464 C DLE B 12 -6.710 -1.834 0.616 1.00 0.00 C HETATM 465 O DLE B 12 -5.765 -1.772 -0.146 1.00 0.00 O HETATM 0 HD23 DLE B 12 -6.345 -5.441 4.198 1.00 0.00 H new HETATM 0 HD22 DLE B 12 -4.843 -5.088 3.311 1.00 0.00 H new HETATM 0 HD21 DLE B 12 -4.890 -4.922 5.083 1.00 0.00 H new HETATM 0 HD13 DLE B 12 -7.076 -1.912 5.107 1.00 0.00 H new HETATM 0 HD12 DLE B 12 -7.640 -3.594 5.248 1.00 0.00 H new HETATM 0 HD11 DLE B 12 -6.187 -3.065 6.129 1.00 0.00 H new HETATM 0 HG DLE B 12 -5.015 -2.698 3.976 1.00 0.00 H new HETATM 0 HB3 DLE B 12 -7.753 -3.361 2.914 1.00 0.00 H new HETATM 0 HB2 DLE B 12 -6.376 -3.929 1.990 1.00 0.00 H new HETATM 0 HA DLE B 12 -7.230 -1.100 2.593 1.00 0.00 H new ATOM 477 N TRP B 13 -7.928 -1.957 0.169 1.00 0.00 N ATOM 478 CA TRP B 13 -8.179 -2.024 -1.300 1.00 0.00 C ATOM 479 C TRP B 13 -9.293 -1.045 -1.675 1.00 0.00 C ATOM 480 O TRP B 13 -10.393 -1.118 -1.167 1.00 0.00 O ATOM 481 CB TRP B 13 -8.602 -3.444 -1.684 1.00 0.00 C ATOM 482 CG TRP B 13 -8.525 -3.599 -3.170 1.00 0.00 C ATOM 483 CD1 TRP B 13 -9.586 -3.556 -4.008 1.00 0.00 C ATOM 484 CD2 TRP B 13 -7.351 -3.818 -4.006 1.00 0.00 C ATOM 485 NE1 TRP B 13 -9.139 -3.735 -5.306 1.00 0.00 N ATOM 486 CE2 TRP B 13 -7.769 -3.900 -5.356 1.00 0.00 C ATOM 487 CE3 TRP B 13 -5.979 -3.952 -3.729 1.00 0.00 C ATOM 488 CZ2 TRP B 13 -6.858 -4.106 -6.393 1.00 0.00 C ATOM 489 CZ3 TRP B 13 -5.059 -4.160 -4.771 1.00 0.00 C ATOM 490 CH2 TRP B 13 -5.499 -4.238 -6.100 1.00 0.00 C ATOM 0 H TRP B 13 -8.761 -2.014 0.755 1.00 0.00 H new ATOM 0 HA TRP B 13 -7.266 -1.759 -1.833 1.00 0.00 H new ATOM 0 HB2 TRP B 13 -7.954 -4.173 -1.197 1.00 0.00 H new ATOM 0 HB3 TRP B 13 -9.617 -3.639 -1.339 1.00 0.00 H new ATOM 0 HD1 TRP B 13 -10.614 -3.406 -3.713 1.00 0.00 H new ATOM 0 HE1 TRP B 13 -9.747 -3.744 -6.125 1.00 0.00 H new ATOM 0 HE3 TRP B 13 -5.630 -3.895 -2.709 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 -7.202 -4.163 -7.415 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 -4.007 -4.260 -4.547 1.00 0.00 H new ATOM 0 HH2 TRP B 13 -4.788 -4.400 -6.896 1.00 0.00 H new HETATM 501 N DLE B 14 -9.018 -0.129 -2.563 1.00 0.00 N HETATM 502 CA DLE B 14 -10.065 0.851 -2.967 1.00 0.00 C HETATM 503 CB DLE B 14 -9.493 1.810 -4.013 1.00 0.00 C HETATM 504 CG DLE B 14 -9.102 1.025 -5.265 1.00 0.00 C HETATM 505 CD1 DLE B 14 -10.243 0.088 -5.662 1.00 0.00 C HETATM 506 CD2 DLE B 14 -8.827 2.001 -6.412 1.00 0.00 C HETATM 507 C DLE B 14 -10.513 1.641 -1.736 1.00 0.00 C HETATM 508 O DLE B 14 -9.905 1.564 -0.688 1.00 0.00 O HETATM 0 HD23 DLE B 14 -9.724 2.586 -6.615 1.00 0.00 H new HETATM 0 HD22 DLE B 14 -8.013 2.670 -6.133 1.00 0.00 H new HETATM 0 HD21 DLE B 14 -8.548 1.443 -7.306 1.00 0.00 H new HETATM 0 HD13 DLE B 14 -10.443 -0.608 -4.847 1.00 0.00 H new HETATM 0 HD12 DLE B 14 -11.139 0.673 -5.868 1.00 0.00 H new HETATM 0 HD11 DLE B 14 -9.961 -0.470 -6.555 1.00 0.00 H new HETATM 0 HG DLE B 14 -8.206 0.439 -5.058 1.00 0.00 H new HETATM 0 HB3 DLE B 14 -10.230 2.572 -4.264 1.00 0.00 H new HETATM 0 HB2 DLE B 14 -8.623 2.328 -3.609 1.00 0.00 H new HETATM 0 HA DLE B 14 -10.918 0.323 -3.394 1.00 0.00 H new HETATM 0 H DLE B 14 -8.088 -0.083 -2.980 1.00 0.00 H new ATOM 520 N TRP B 15 -11.570 2.397 -1.851 1.00 0.00 N ATOM 521 CA TRP B 15 -12.048 3.184 -0.679 1.00 0.00 C ATOM 522 C TRP B 15 -13.487 3.654 -0.928 1.00 0.00 C ATOM 523 O TRP B 15 -14.134 3.230 -1.864 1.00 0.00 O ATOM 524 CB TRP B 15 -11.119 4.389 -0.457 1.00 0.00 C ATOM 525 CG TRP B 15 -11.530 5.539 -1.324 1.00 0.00 C ATOM 526 CD1 TRP B 15 -12.314 6.567 -0.925 1.00 0.00 C ATOM 527 CD2 TRP B 15 -11.194 5.799 -2.718 1.00 0.00 C ATOM 528 NE1 TRP B 15 -12.482 7.440 -1.985 1.00 0.00 N ATOM 529 CE2 TRP B 15 -11.811 7.010 -3.112 1.00 0.00 C ATOM 530 CE3 TRP B 15 -10.422 5.108 -3.670 1.00 0.00 C ATOM 531 CZ2 TRP B 15 -11.666 7.518 -4.404 1.00 0.00 C ATOM 532 CZ3 TRP B 15 -10.275 5.616 -4.971 1.00 0.00 C ATOM 533 CH2 TRP B 15 -10.897 6.819 -5.336 1.00 0.00 C ATOM 0 H TRP B 15 -12.122 2.504 -2.702 1.00 0.00 H new ATOM 0 HA TRP B 15 -12.033 2.560 0.214 1.00 0.00 H new ATOM 0 HB2 TRP B 15 -11.147 4.688 0.591 1.00 0.00 H new ATOM 0 HB3 TRP B 15 -10.090 4.108 -0.681 1.00 0.00 H new ATOM 0 HD1 TRP B 15 -12.739 6.687 0.060 1.00 0.00 H new ATOM 0 HE1 TRP B 15 -13.034 8.296 -1.939 1.00 0.00 H new ATOM 0 HE3 TRP B 15 -9.939 4.181 -3.398 1.00 0.00 H new ATOM 0 HZ2 TRP B 15 -12.145 8.445 -4.681 1.00 0.00 H new ATOM 0 HZ3 TRP B 15 -9.680 5.078 -5.694 1.00 0.00 H new ATOM 0 HH2 TRP B 15 -10.781 7.205 -6.338 1.00 0.00 H new HETATM 544 CA ETA B 16 -15.384 5.016 -0.285 1.00 0.00 C HETATM 545 N ETA B 16 -13.990 4.523 -0.095 1.00 0.00 N HETATM 546 CB ETA B 16 -16.372 3.961 0.216 1.00 0.00 C HETATM 547 O ETA B 16 -17.691 4.344 -0.146 1.00 0.00 O HETATM 0 HO ETA B 16 -18.327 3.669 0.172 1.00 0.00 H new HETATM 0 HB2 ETA B 16 -16.132 2.988 -0.214 1.00 0.00 H new HETATM 0 HB1 ETA B 16 -16.295 3.859 1.298 1.00 0.00 H new HETATM 0 HA2 ETA B 16 -15.528 5.950 0.258 1.00 0.00 H new HETATM 0 HA1 ETA B 16 -15.565 5.228 -1.339 1.00 0.00 H new TER 554 ETA B 16