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: A 16 ETA HN1 : 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 USER MOD ----------------------------------------------------------------- HETATM 1 C FVA A 1 14.752 1.748 -2.386 1.00 0.00 C HETATM 2 N FVA A 1 15.907 3.077 -4.113 1.00 0.00 N HETATM 3 O FVA A 1 14.016 0.808 -2.160 1.00 0.00 O HETATM 4 CA FVA A 1 15.747 1.708 -3.547 1.00 0.00 C HETATM 5 CB FVA A 1 17.099 1.203 -3.043 1.00 0.00 C HETATM 6 CG1 FVA A 1 16.895 -0.062 -2.205 1.00 0.00 C HETATM 7 CG2 FVA A 1 18.001 0.879 -4.236 1.00 0.00 C HETATM 14 O1 FVA A 1 13.770 3.524 -3.992 1.00 0.00 O HETATM 16 CN FVA A 1 14.785 3.457 -4.658 1.00 0.00 C HETATM 0 HG23 FVA A 1 17.532 0.109 -4.848 1.00 0.00 H new HETATM 0 HG22 FVA A 1 18.150 1.778 -4.834 1.00 0.00 H new HETATM 0 HG21 FVA A 1 18.965 0.519 -3.876 1.00 0.00 H new HETATM 0 HG13 FVA A 1 16.253 0.165 -1.354 1.00 0.00 H new HETATM 0 HG12 FVA A 1 16.426 -0.832 -2.817 1.00 0.00 H new HETATM 0 HG11 FVA A 1 17.860 -0.421 -1.847 1.00 0.00 H new HETATM 0 HN FVA A 1 14.757 3.716 -5.716 1.00 0.00 H new HETATM 0 HB FVA A 1 17.566 1.974 -2.430 1.00 0.00 H new HETATM 0 HA FVA A 1 15.374 1.037 -4.321 1.00 0.00 H new HETATM 0 H FVA A 1 16.762 3.632 -4.079 1.00 0.00 H new ATOM 20 N GLY A 2 14.727 2.825 -1.649 1.00 0.00 N ATOM 21 CA GLY A 2 13.780 2.921 -0.499 1.00 0.00 C ATOM 22 C GLY A 2 13.772 1.592 0.254 1.00 0.00 C ATOM 23 O GLY A 2 14.810 1.045 0.573 1.00 0.00 O ATOM 0 H GLY A 2 15.320 3.642 -1.792 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.079 3.729 0.168 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.778 3.157 -0.856 1.00 0.00 H new ATOM 27 N ALA A 3 12.615 1.059 0.530 1.00 0.00 N ATOM 28 CA ALA A 3 12.558 -0.240 1.246 1.00 0.00 C ATOM 29 C ALA A 3 11.117 -0.750 1.302 1.00 0.00 C ATOM 30 O ALA A 3 10.167 0.010 1.261 1.00 0.00 O ATOM 31 CB ALA A 3 13.095 -0.074 2.669 1.00 0.00 C ATOM 0 H ALA A 3 11.711 1.467 0.291 1.00 0.00 H new ATOM 0 HA ALA A 3 13.172 -0.962 0.708 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.050 -1.031 3.189 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.129 0.270 2.630 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.489 0.658 3.203 1.00 0.00 H new HETATM 37 N DLE A 4 10.956 -2.038 1.416 1.00 0.00 N HETATM 38 CA DLE A 4 9.595 -2.621 1.499 1.00 0.00 C HETATM 39 CB DLE A 4 9.605 -3.715 2.545 1.00 0.00 C HETATM 40 CG DLE A 4 9.847 -3.081 3.910 1.00 0.00 C HETATM 41 CD1 DLE A 4 9.552 -4.097 5.015 1.00 0.00 C HETATM 42 CD2 DLE A 4 11.305 -2.632 3.998 1.00 0.00 C HETATM 43 C DLE A 4 9.181 -3.226 0.156 1.00 0.00 C HETATM 44 O DLE A 4 9.752 -4.192 -0.309 1.00 0.00 O HETATM 0 HD23 DLE A 4 11.960 -3.494 3.872 1.00 0.00 H new HETATM 0 HD22 DLE A 4 11.509 -1.904 3.213 1.00 0.00 H new HETATM 0 HD21 DLE A 4 11.487 -2.177 4.972 1.00 0.00 H new HETATM 0 HD13 DLE A 4 8.512 -4.417 4.947 1.00 0.00 H new HETATM 0 HD12 DLE A 4 10.206 -4.961 4.899 1.00 0.00 H new HETATM 0 HD11 DLE A 4 9.727 -3.638 5.988 1.00 0.00 H new HETATM 0 HG DLE A 4 9.188 -2.222 4.036 1.00 0.00 H new HETATM 0 HB3 DLE A 4 8.656 -4.252 2.540 1.00 0.00 H new HETATM 0 HB2 DLE A 4 10.385 -4.444 2.323 1.00 0.00 H new HETATM 0 HA DLE A 4 8.887 -1.835 1.762 1.00 0.00 H new HETATM 0 H DLE A 4 11.701 -2.395 2.015 1.00 0.00 H new ATOM 56 N ALA A 5 8.175 -2.674 -0.453 1.00 0.00 N ATOM 57 CA ALA A 5 7.691 -3.206 -1.756 1.00 0.00 C ATOM 58 C ALA A 5 6.484 -2.380 -2.199 1.00 0.00 C ATOM 59 O ALA A 5 5.395 -2.891 -2.372 1.00 0.00 O ATOM 60 CB ALA A 5 7.283 -4.672 -1.594 1.00 0.00 C ATOM 0 H ALA A 5 7.660 -1.867 -0.101 1.00 0.00 H new ATOM 0 HA ALA A 5 8.482 -3.141 -2.504 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.929 -5.059 -2.550 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.143 -5.254 -1.263 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.486 -4.748 -0.854 1.00 0.00 H new HETATM 66 N DVA A 6 6.665 -1.103 -2.363 1.00 0.00 N HETATM 67 CA DVA A 6 5.527 -0.235 -2.775 1.00 0.00 C HETATM 68 CB DVA A 6 5.770 0.278 -4.186 1.00 0.00 C HETATM 69 CG1 DVA A 6 6.479 -0.800 -5.009 1.00 0.00 C HETATM 70 CG2 DVA A 6 4.432 0.629 -4.846 1.00 0.00 C HETATM 71 C DVA A 6 5.443 0.948 -1.805 1.00 0.00 C HETATM 72 O DVA A 6 6.421 1.627 -1.574 1.00 0.00 O HETATM 0 HG23 DVA A 6 3.803 -0.260 -4.889 1.00 0.00 H new HETATM 0 HG22 DVA A 6 3.930 1.401 -4.263 1.00 0.00 H new HETATM 0 HG21 DVA A 6 4.610 0.996 -5.857 1.00 0.00 H new HETATM 0 HG13 DVA A 6 7.434 -1.044 -4.543 1.00 0.00 H new HETATM 0 HG12 DVA A 6 5.857 -1.694 -5.051 1.00 0.00 H new HETATM 0 HG11 DVA A 6 6.652 -0.431 -6.020 1.00 0.00 H new HETATM 0 HB DVA A 6 6.395 1.170 -4.141 1.00 0.00 H new HETATM 0 HA DVA A 6 4.595 -0.800 -2.756 1.00 0.00 H new ATOM 82 N VAL A 7 4.300 1.207 -1.219 1.00 0.00 N ATOM 83 CA VAL A 7 4.217 2.339 -0.262 1.00 0.00 C ATOM 84 C VAL A 7 3.033 2.153 0.696 1.00 0.00 C ATOM 85 O VAL A 7 2.121 2.954 0.749 1.00 0.00 O ATOM 86 CB VAL A 7 4.072 3.671 -1.009 1.00 0.00 C ATOM 87 CG1 VAL A 7 4.913 4.739 -0.308 1.00 0.00 C ATOM 88 CG2 VAL A 7 4.554 3.521 -2.456 1.00 0.00 C ATOM 0 H VAL A 7 3.434 0.688 -1.363 1.00 0.00 H new ATOM 0 HA VAL A 7 5.141 2.357 0.316 1.00 0.00 H new ATOM 0 HB VAL A 7 3.022 3.964 -1.010 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.812 5.687 -0.837 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.568 4.858 0.719 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.960 4.435 -0.306 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.446 4.473 -2.976 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.602 3.221 -2.461 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.957 2.762 -2.961 1.00 0.00 H new HETATM 98 N DVA A 8 3.089 1.126 1.491 1.00 0.00 N HETATM 99 CA DVA A 8 2.025 0.873 2.517 1.00 0.00 C HETATM 100 CB DVA A 8 2.663 1.130 3.877 1.00 0.00 C HETATM 101 CG1 DVA A 8 3.001 2.613 4.007 1.00 0.00 C HETATM 102 CG2 DVA A 8 1.716 0.710 5.002 1.00 0.00 C HETATM 103 C DVA A 8 1.525 -0.583 2.490 1.00 0.00 C HETATM 104 O DVA A 8 2.204 -1.487 2.935 1.00 0.00 O HETATM 0 HG23 DVA A 8 0.791 1.282 4.932 1.00 0.00 H new HETATM 0 HG22 DVA A 8 1.493 -0.353 4.912 1.00 0.00 H new HETATM 0 HG21 DVA A 8 2.188 0.901 5.966 1.00 0.00 H new HETATM 0 HG13 DVA A 8 3.698 2.898 3.219 1.00 0.00 H new HETATM 0 HG12 DVA A 8 2.089 3.203 3.916 1.00 0.00 H new HETATM 0 HG11 DVA A 8 3.457 2.798 4.979 1.00 0.00 H new HETATM 0 HB DVA A 8 3.576 0.540 3.957 1.00 0.00 H new HETATM 0 HA DVA A 8 1.171 1.519 2.314 1.00 0.00 H new ATOM 114 N TRP A 9 0.325 -0.823 2.027 1.00 0.00 N ATOM 115 CA TRP A 9 -0.193 -2.222 2.031 1.00 0.00 C ATOM 116 C TRP A 9 -1.385 -2.347 1.082 1.00 0.00 C ATOM 117 O TRP A 9 -2.505 -2.094 1.458 1.00 0.00 O ATOM 118 CB TRP A 9 -0.665 -2.580 3.443 1.00 0.00 C ATOM 119 CG TRP A 9 -0.882 -4.053 3.548 1.00 0.00 C ATOM 120 CD1 TRP A 9 -2.071 -4.633 3.810 1.00 0.00 C ATOM 121 CD2 TRP A 9 0.082 -5.137 3.407 1.00 0.00 C ATOM 122 NE1 TRP A 9 -1.906 -6.006 3.837 1.00 0.00 N ATOM 123 CE2 TRP A 9 -0.596 -6.366 3.593 1.00 0.00 C ATOM 124 CE3 TRP A 9 1.462 -5.174 3.136 1.00 0.00 C ATOM 125 CZ2 TRP A 9 0.073 -7.590 3.514 1.00 0.00 C ATOM 126 CZ3 TRP A 9 2.137 -6.404 3.057 1.00 0.00 C ATOM 127 CH2 TRP A 9 1.444 -7.608 3.245 1.00 0.00 C ATOM 0 H TRP A 9 -0.311 -0.120 1.651 1.00 0.00 H new ATOM 0 HA TRP A 9 0.604 -2.892 1.709 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.076 -2.260 4.176 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.590 -2.050 3.672 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.002 -4.110 3.972 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.659 -6.670 4.015 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.005 -4.252 2.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.465 -8.515 3.660 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.197 -6.422 2.850 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.970 -8.549 3.182 1.00 0.00 H new HETATM 138 N DLE A 10 -1.164 -2.736 -0.141 1.00 0.00 N HETATM 139 CA DLE A 10 -2.315 -2.872 -1.080 1.00 0.00 C HETATM 140 CB DLE A 10 -2.205 -4.166 -1.911 1.00 0.00 C HETATM 141 CG DLE A 10 -0.790 -4.356 -2.471 1.00 0.00 C HETATM 142 CD1 DLE A 10 -0.618 -5.804 -2.934 1.00 0.00 C HETATM 143 CD2 DLE A 10 -0.581 -3.423 -3.662 1.00 0.00 C HETATM 144 C DLE A 10 -2.376 -1.650 -1.995 1.00 0.00 C HETATM 145 O DLE A 10 -1.400 -1.257 -2.601 1.00 0.00 O HETATM 0 HD23 DLE A 10 -1.311 -3.654 -4.438 1.00 0.00 H new HETATM 0 HD22 DLE A 10 -0.707 -2.389 -3.341 1.00 0.00 H new HETATM 0 HD21 DLE A 10 0.425 -3.559 -4.059 1.00 0.00 H new HETATM 0 HD13 DLE A 10 -0.769 -6.476 -2.089 1.00 0.00 H new HETATM 0 HD12 DLE A 10 -1.350 -6.027 -3.710 1.00 0.00 H new HETATM 0 HD11 DLE A 10 0.387 -5.942 -3.333 1.00 0.00 H new HETATM 0 HG DLE A 10 -0.061 -4.127 -1.694 1.00 0.00 H new HETATM 0 HB3 DLE A 10 -2.470 -5.022 -1.290 1.00 0.00 H new HETATM 0 HB2 DLE A 10 -2.921 -4.134 -2.732 1.00 0.00 H new HETATM 0 HA DLE A 10 -3.235 -2.931 -0.498 1.00 0.00 H new HETATM 0 H DLE A 10 -0.439 -3.453 -0.115 1.00 0.00 H new ATOM 157 N TRP A 11 -3.522 -1.033 -2.076 1.00 0.00 N ATOM 158 CA TRP A 11 -3.667 0.176 -2.925 1.00 0.00 C ATOM 159 C TRP A 11 -5.060 0.768 -2.716 1.00 0.00 C ATOM 160 O TRP A 11 -6.050 0.261 -3.206 1.00 0.00 O ATOM 161 CB TRP A 11 -3.478 -0.180 -4.397 1.00 0.00 C ATOM 162 CG TRP A 11 -3.363 1.085 -5.184 1.00 0.00 C ATOM 163 CD1 TRP A 11 -4.385 1.919 -5.457 1.00 0.00 C ATOM 164 CD2 TRP A 11 -2.181 1.678 -5.784 1.00 0.00 C ATOM 165 NE1 TRP A 11 -3.911 2.982 -6.203 1.00 0.00 N ATOM 166 CE2 TRP A 11 -2.556 2.878 -6.429 1.00 0.00 C ATOM 167 CE3 TRP A 11 -0.838 1.290 -5.834 1.00 0.00 C ATOM 168 CZ2 TRP A 11 -1.626 3.668 -7.101 1.00 0.00 C ATOM 169 CZ3 TRP A 11 0.107 2.080 -6.508 1.00 0.00 C ATOM 170 CH2 TRP A 11 -0.286 3.268 -7.143 1.00 0.00 C ATOM 0 H TRP A 11 -4.369 -1.319 -1.585 1.00 0.00 H new ATOM 0 HA TRP A 11 -2.906 0.904 -2.643 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.583 -0.789 -4.527 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.321 -0.772 -4.754 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.409 1.780 -5.144 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.492 3.748 -6.544 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.526 0.376 -5.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.937 4.582 -7.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.142 1.772 -6.538 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.444 3.872 -7.662 1.00 0.00 H new HETATM 181 N DLE A 12 -5.134 1.835 -1.981 1.00 0.00 N HETATM 182 CA DLE A 12 -6.451 2.479 -1.714 1.00 0.00 C HETATM 183 CB DLE A 12 -6.434 3.935 -2.204 1.00 0.00 C HETATM 184 CG DLE A 12 -5.630 4.055 -3.504 1.00 0.00 C HETATM 185 CD1 DLE A 12 -6.586 4.056 -4.697 1.00 0.00 C HETATM 186 CD2 DLE A 12 -4.837 5.365 -3.489 1.00 0.00 C HETATM 187 C DLE A 12 -6.719 2.466 -0.207 1.00 0.00 C HETATM 188 O DLE A 12 -6.040 1.798 0.547 1.00 0.00 O HETATM 0 HD23 DLE A 12 -5.525 6.206 -3.407 1.00 0.00 H new HETATM 0 HD22 DLE A 12 -4.156 5.369 -2.638 1.00 0.00 H new HETATM 0 HD21 DLE A 12 -4.264 5.454 -4.412 1.00 0.00 H new HETATM 0 HD13 DLE A 12 -7.156 3.127 -4.707 1.00 0.00 H new HETATM 0 HD12 DLE A 12 -7.270 4.900 -4.614 1.00 0.00 H new HETATM 0 HD11 DLE A 12 -6.014 4.141 -5.621 1.00 0.00 H new HETATM 0 HG DLE A 12 -4.945 3.211 -3.588 1.00 0.00 H new HETATM 0 HB3 DLE A 12 -7.454 4.282 -2.367 1.00 0.00 H new HETATM 0 HB2 DLE A 12 -5.998 4.577 -1.439 1.00 0.00 H new HETATM 0 HA DLE A 12 -7.231 1.930 -2.241 1.00 0.00 H new ATOM 200 N TRP A 13 -7.693 3.212 0.240 1.00 0.00 N ATOM 201 CA TRP A 13 -7.991 3.254 1.701 1.00 0.00 C ATOM 202 C TRP A 13 -9.169 2.332 2.033 1.00 0.00 C ATOM 203 O TRP A 13 -10.240 2.447 1.471 1.00 0.00 O ATOM 204 CB TRP A 13 -8.350 4.685 2.101 1.00 0.00 C ATOM 205 CG TRP A 13 -8.586 4.745 3.575 1.00 0.00 C ATOM 206 CD1 TRP A 13 -9.804 4.757 4.167 1.00 0.00 C ATOM 207 CD2 TRP A 13 -7.607 4.798 4.654 1.00 0.00 C ATOM 208 NE1 TRP A 13 -9.633 4.814 5.539 1.00 0.00 N ATOM 209 CE2 TRP A 13 -8.298 4.842 5.888 1.00 0.00 C ATOM 210 CE3 TRP A 13 -6.201 4.812 4.680 1.00 0.00 C ATOM 211 CZ2 TRP A 13 -7.618 4.898 7.106 1.00 0.00 C ATOM 212 CZ3 TRP A 13 -5.513 4.868 5.903 1.00 0.00 C ATOM 213 CH2 TRP A 13 -6.220 4.912 7.114 1.00 0.00 C ATOM 0 H TRP A 13 -8.295 3.794 -0.343 1.00 0.00 H new ATOM 0 HA TRP A 13 -7.111 2.919 2.250 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.545 5.365 1.823 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.242 5.011 1.565 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -10.753 4.727 3.653 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -10.400 4.833 6.211 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -5.647 4.779 3.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -8.168 4.930 8.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -4.433 4.877 5.911 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -5.685 4.957 8.051 1.00 0.00 H new HETATM 224 N DLE A 14 -8.981 1.430 2.960 1.00 0.00 N HETATM 225 CA DLE A 14 -10.091 0.513 3.351 1.00 0.00 C HETATM 226 CB DLE A 14 -9.598 -0.444 4.439 1.00 0.00 C HETATM 227 CG DLE A 14 -9.084 0.360 5.633 1.00 0.00 C HETATM 228 CD1 DLE A 14 -10.252 0.707 6.556 1.00 0.00 C HETATM 229 CD2 DLE A 14 -8.057 -0.475 6.402 1.00 0.00 C HETATM 230 C DLE A 14 -10.555 -0.298 2.141 1.00 0.00 C HETATM 231 O DLE A 14 -9.952 -0.269 1.087 1.00 0.00 O HETATM 0 HD23 DLE A 14 -8.526 -1.393 6.756 1.00 0.00 H new HETATM 0 HD22 DLE A 14 -7.224 -0.723 5.744 1.00 0.00 H new HETATM 0 HD21 DLE A 14 -7.689 0.096 7.254 1.00 0.00 H new HETATM 0 HD13 DLE A 14 -10.985 1.299 6.008 1.00 0.00 H new HETATM 0 HD12 DLE A 14 -10.720 -0.211 6.911 1.00 0.00 H new HETATM 0 HD11 DLE A 14 -9.885 1.280 7.407 1.00 0.00 H new HETATM 0 HG DLE A 14 -8.617 1.279 5.279 1.00 0.00 H new HETATM 0 HB3 DLE A 14 -10.408 -1.103 4.753 1.00 0.00 H new HETATM 0 HB2 DLE A 14 -8.804 -1.079 4.046 1.00 0.00 H new HETATM 0 HA DLE A 14 -10.926 1.105 3.726 1.00 0.00 H new HETATM 0 H DLE A 14 -8.070 1.349 3.411 1.00 0.00 H new ATOM 243 N TRP A 15 -11.630 -1.025 2.293 1.00 0.00 N ATOM 244 CA TRP A 15 -12.147 -1.846 1.163 1.00 0.00 C ATOM 245 C TRP A 15 -12.970 -0.966 0.221 1.00 0.00 C ATOM 246 O TRP A 15 -13.065 0.232 0.399 1.00 0.00 O ATOM 247 CB TRP A 15 -13.030 -2.966 1.715 1.00 0.00 C ATOM 248 CG TRP A 15 -12.394 -4.285 1.417 1.00 0.00 C ATOM 249 CD1 TRP A 15 -12.765 -5.118 0.419 1.00 0.00 C ATOM 250 CD2 TRP A 15 -11.284 -4.934 2.102 1.00 0.00 C ATOM 251 NE1 TRP A 15 -11.954 -6.238 0.447 1.00 0.00 N ATOM 252 CE2 TRP A 15 -11.025 -6.172 1.467 1.00 0.00 C ATOM 253 CE3 TRP A 15 -10.484 -4.574 3.201 1.00 0.00 C ATOM 254 CZ2 TRP A 15 -10.011 -7.022 1.907 1.00 0.00 C ATOM 255 CZ3 TRP A 15 -9.460 -5.428 3.646 1.00 0.00 C ATOM 256 CH2 TRP A 15 -9.225 -6.649 3.000 1.00 0.00 C ATOM 0 H TRP A 15 -12.173 -1.085 3.154 1.00 0.00 H new ATOM 0 HA TRP A 15 -11.309 -2.276 0.614 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -13.160 -2.846 2.791 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -14.022 -2.918 1.267 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -13.564 -4.938 -0.285 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -12.032 -7.018 -0.206 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -10.657 -3.635 3.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.834 -7.962 1.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -8.851 -5.141 4.491 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -8.437 -7.301 3.347 1.00 0.00 H new HETATM 267 CA ETA A 16 -14.384 -0.750 -1.737 1.00 0.00 C HETATM 268 N ETA A 16 -13.566 -1.551 -0.783 1.00 0.00 N HETATM 269 CB ETA A 16 -15.801 -1.319 -1.799 1.00 0.00 C HETATM 270 O ETA A 16 -16.739 -0.259 -1.672 1.00 0.00 O HETATM 0 HO ETA A 16 -17.649 -0.621 -1.713 1.00 0.00 H new HETATM 0 HB2 ETA A 16 -15.953 -1.844 -2.742 1.00 0.00 H new HETATM 0 HB1 ETA A 16 -15.948 -2.047 -1.002 1.00 0.00 H new HETATM 0 HA2 ETA A 16 -14.413 0.293 -1.421 1.00 0.00 H new HETATM 0 HA1 ETA A 16 -13.929 -0.770 -2.727 1.00 0.00 H new TER 277 ETA A 16 HETATM 278 C FVA B 1 14.208 -4.194 2.203 1.00 0.00 C HETATM 279 N FVA B 1 13.959 -5.452 4.307 1.00 0.00 N HETATM 280 O FVA B 1 15.142 -3.933 1.472 1.00 0.00 O HETATM 281 CA FVA B 1 14.356 -4.137 3.724 1.00 0.00 C HETATM 282 CB FVA B 1 15.818 -3.814 4.075 1.00 0.00 C HETATM 283 CG1 FVA B 1 15.897 -2.408 4.672 1.00 0.00 C HETATM 284 CG2 FVA B 1 16.359 -4.823 5.094 1.00 0.00 C HETATM 291 O1 FVA B 1 12.243 -5.324 5.656 1.00 0.00 O HETATM 293 CN FVA B 1 13.446 -5.269 5.493 1.00 0.00 C HETATM 0 HG23 FVA B 1 15.758 -4.780 6.003 1.00 0.00 H new HETATM 0 HG22 FVA B 1 16.309 -5.827 4.673 1.00 0.00 H new HETATM 0 HG21 FVA B 1 17.395 -4.580 5.332 1.00 0.00 H new HETATM 0 HG13 FVA B 1 15.528 -1.683 3.946 1.00 0.00 H new HETATM 0 HG12 FVA B 1 15.287 -2.361 5.574 1.00 0.00 H new HETATM 0 HG11 FVA B 1 16.932 -2.176 4.922 1.00 0.00 H new HETATM 0 HN FVA B 1 14.100 -5.066 6.341 1.00 0.00 H new HETATM 0 HB FVA B 1 16.418 -3.870 3.167 1.00 0.00 H new HETATM 0 HA FVA B 1 13.712 -3.360 4.136 1.00 0.00 H new HETATM 0 H FVA B 1 14.071 -6.356 3.848 1.00 0.00 H new ATOM 297 N GLY B 2 13.041 -4.533 1.719 1.00 0.00 N ATOM 298 CA GLY B 2 12.836 -4.600 0.243 1.00 0.00 C ATOM 299 C GLY B 2 13.091 -3.217 -0.358 1.00 0.00 C ATOM 300 O GLY B 2 14.121 -2.615 -0.131 1.00 0.00 O ATOM 0 H GLY B 2 12.223 -4.766 2.282 1.00 0.00 H new ATOM 0 HA2 GLY B 2 13.512 -5.333 -0.198 1.00 0.00 H new ATOM 0 HA3 GLY B 2 11.821 -4.927 0.018 1.00 0.00 H new ATOM 304 N ALA B 3 12.167 -2.697 -1.118 1.00 0.00 N ATOM 305 CA ALA B 3 12.386 -1.349 -1.708 1.00 0.00 C ATOM 306 C ALA B 3 11.069 -0.571 -1.768 1.00 0.00 C ATOM 307 O ALA B 3 9.997 -1.137 -1.899 1.00 0.00 O ATOM 308 CB ALA B 3 12.966 -1.488 -3.117 1.00 0.00 C ATOM 0 H ALA B 3 11.280 -3.142 -1.353 1.00 0.00 H new ATOM 0 HA ALA B 3 13.088 -0.803 -1.078 1.00 0.00 H new ATOM 0 HB1 ALA B 3 13.124 -0.498 -3.545 1.00 0.00 H new ATOM 0 HB2 ALA B 3 13.917 -2.019 -3.068 1.00 0.00 H new ATOM 0 HB3 ALA B 3 12.270 -2.047 -3.743 1.00 0.00 H new HETATM 314 N DLE B 4 11.149 0.730 -1.687 1.00 0.00 N HETATM 315 CA DLE B 4 9.921 1.568 -1.752 1.00 0.00 C HETATM 316 CB DLE B 4 10.147 2.694 -2.752 1.00 0.00 C HETATM 317 CG DLE B 4 10.228 2.172 -4.200 1.00 0.00 C HETATM 318 CD1 DLE B 4 10.402 0.649 -4.248 1.00 0.00 C HETATM 319 CD2 DLE B 4 8.949 2.562 -4.938 1.00 0.00 C HETATM 320 C DLE B 4 9.626 2.192 -0.387 1.00 0.00 C HETATM 321 O DLE B 4 10.352 3.039 0.096 1.00 0.00 O HETATM 0 HD23 DLE B 4 8.089 2.120 -4.435 1.00 0.00 H new HETATM 0 HD22 DLE B 4 8.848 3.647 -4.943 1.00 0.00 H new HETATM 0 HD21 DLE B 4 8.996 2.198 -5.964 1.00 0.00 H new HETATM 0 HD13 DLE B 4 11.322 0.371 -3.733 1.00 0.00 H new HETATM 0 HD12 DLE B 4 9.554 0.170 -3.759 1.00 0.00 H new HETATM 0 HD11 DLE B 4 10.455 0.321 -5.286 1.00 0.00 H new HETATM 0 HG DLE B 4 11.100 2.620 -4.677 1.00 0.00 H new HETATM 0 HB3 DLE B 4 9.336 3.418 -2.672 1.00 0.00 H new HETATM 0 HB2 DLE B 4 11.069 3.220 -2.504 1.00 0.00 H new HETATM 0 HA DLE B 4 9.082 0.940 -2.052 1.00 0.00 H new HETATM 0 H DLE B 4 11.957 0.963 -2.264 1.00 0.00 H new ATOM 333 N ALA B 5 8.553 1.796 0.224 1.00 0.00 N ATOM 334 CA ALA B 5 8.188 2.369 1.548 1.00 0.00 C ATOM 335 C ALA B 5 6.918 1.686 2.055 1.00 0.00 C ATOM 336 O ALA B 5 5.902 2.315 2.273 1.00 0.00 O ATOM 337 CB ALA B 5 7.939 3.872 1.405 1.00 0.00 C ATOM 0 H ALA B 5 7.906 1.095 -0.136 1.00 0.00 H new ATOM 0 HA ALA B 5 9.001 2.206 2.256 1.00 0.00 H new ATOM 0 HB1 ALA B 5 7.672 4.290 2.375 1.00 0.00 H new ATOM 0 HB2 ALA B 5 8.843 4.357 1.037 1.00 0.00 H new ATOM 0 HB3 ALA B 5 7.125 4.040 0.700 1.00 0.00 H new HETATM 343 N DVA B 6 6.972 0.399 2.239 1.00 0.00 N HETATM 344 CA DVA B 6 5.773 -0.337 2.726 1.00 0.00 C HETATM 345 CB DVA B 6 6.056 -0.874 4.120 1.00 0.00 C HETATM 346 CG1 DVA B 6 6.760 0.202 4.950 1.00 0.00 C HETATM 347 CG2 DVA B 6 4.741 -1.267 4.799 1.00 0.00 C HETATM 348 C DVA B 6 5.494 -1.508 1.776 1.00 0.00 C HETATM 349 O DVA B 6 6.369 -2.303 1.508 1.00 0.00 O HETATM 0 HG23 DVA B 6 4.094 -0.393 4.873 1.00 0.00 H new HETATM 0 HG22 DVA B 6 4.243 -2.037 4.210 1.00 0.00 H new HETATM 0 HG21 DVA B 6 4.948 -1.651 5.798 1.00 0.00 H new HETATM 0 HG13 DVA B 6 7.699 0.476 4.469 1.00 0.00 H new HETATM 0 HG12 DVA B 6 6.120 1.081 5.023 1.00 0.00 H new HETATM 0 HG11 DVA B 6 6.963 -0.184 5.949 1.00 0.00 H new HETATM 0 HB DVA B 6 6.698 -1.752 4.044 1.00 0.00 H new HETATM 0 HA DVA B 6 4.909 0.327 2.758 1.00 0.00 H new ATOM 359 N VAL B 7 4.296 -1.640 1.257 1.00 0.00 N ATOM 360 CA VAL B 7 4.032 -2.767 0.326 1.00 0.00 C ATOM 361 C VAL B 7 2.795 -2.479 -0.534 1.00 0.00 C ATOM 362 O VAL B 7 1.844 -3.231 -0.544 1.00 0.00 O ATOM 363 CB VAL B 7 3.817 -4.075 1.101 1.00 0.00 C ATOM 364 CG1 VAL B 7 4.429 -5.235 0.315 1.00 0.00 C ATOM 365 CG2 VAL B 7 4.481 -3.994 2.479 1.00 0.00 C ATOM 0 H VAL B 7 3.504 -1.023 1.438 1.00 0.00 H new ATOM 0 HA VAL B 7 4.903 -2.874 -0.321 1.00 0.00 H new ATOM 0 HB VAL B 7 2.747 -4.236 1.232 1.00 0.00 H new ATOM 0 HG11 VAL B 7 4.278 -6.165 0.863 1.00 0.00 H new ATOM 0 HG12 VAL B 7 3.949 -5.306 -0.661 1.00 0.00 H new ATOM 0 HG13 VAL B 7 5.497 -5.061 0.182 1.00 0.00 H new ATOM 0 HG21 VAL B 7 4.320 -4.929 3.016 1.00 0.00 H new ATOM 0 HG22 VAL B 7 5.551 -3.825 2.358 1.00 0.00 H new ATOM 0 HG23 VAL B 7 4.045 -3.171 3.045 1.00 0.00 H new HETATM 375 N DVA B 8 2.846 -1.431 -1.302 1.00 0.00 N HETATM 376 CA DVA B 8 1.719 -1.103 -2.236 1.00 0.00 C HETATM 377 CB DVA B 8 2.196 -1.485 -3.626 1.00 0.00 C HETATM 378 CG1 DVA B 8 2.400 -2.995 -3.690 1.00 0.00 C HETATM 379 CG2 DVA B 8 1.176 -1.042 -4.675 1.00 0.00 C HETATM 380 C DVA B 8 1.377 0.401 -2.252 1.00 0.00 C HETATM 381 O DVA B 8 2.102 1.200 -2.812 1.00 0.00 O HETATM 0 HG23 DVA B 8 0.220 -1.528 -4.480 1.00 0.00 H new HETATM 0 HG22 DVA B 8 1.050 0.040 -4.626 1.00 0.00 H new HETATM 0 HG21 DVA B 8 1.530 -1.322 -5.667 1.00 0.00 H new HETATM 0 HG13 DVA B 8 3.146 -3.293 -2.953 1.00 0.00 H new HETATM 0 HG12 DVA B 8 1.457 -3.499 -3.476 1.00 0.00 H new HETATM 0 HG11 DVA B 8 2.743 -3.274 -4.686 1.00 0.00 H new HETATM 0 HB DVA B 8 3.141 -0.984 -3.835 1.00 0.00 H new HETATM 0 HA DVA B 8 0.825 -1.638 -1.915 1.00 0.00 H new ATOM 391 N TRP B 9 0.257 0.802 -1.700 1.00 0.00 N ATOM 392 CA TRP B 9 -0.101 2.255 -1.756 1.00 0.00 C ATOM 393 C TRP B 9 -1.212 2.586 -0.759 1.00 0.00 C ATOM 394 O TRP B 9 -2.336 2.823 -1.145 1.00 0.00 O ATOM 395 CB TRP B 9 -0.609 2.594 -3.160 1.00 0.00 C ATOM 396 CG TRP B 9 -0.687 4.076 -3.323 1.00 0.00 C ATOM 397 CD1 TRP B 9 -1.804 4.758 -3.657 1.00 0.00 C ATOM 398 CD2 TRP B 9 0.370 5.068 -3.173 1.00 0.00 C ATOM 399 NE1 TRP B 9 -1.504 6.108 -3.718 1.00 0.00 N ATOM 400 CE2 TRP B 9 -0.176 6.349 -3.427 1.00 0.00 C ATOM 401 CE3 TRP B 9 1.732 4.982 -2.841 1.00 0.00 C ATOM 402 CZ2 TRP B 9 0.605 7.504 -3.356 1.00 0.00 C ATOM 403 CZ3 TRP B 9 2.522 6.141 -2.769 1.00 0.00 C ATOM 404 CH2 TRP B 9 1.959 7.400 -3.025 1.00 0.00 C ATOM 0 H TRP B 9 -0.413 0.200 -1.222 1.00 0.00 H new ATOM 0 HA TRP B 9 0.789 2.833 -1.509 1.00 0.00 H new ATOM 0 HB2 TRP B 9 0.058 2.171 -3.911 1.00 0.00 H new ATOM 0 HB3 TRP B 9 -1.591 2.149 -3.319 1.00 0.00 H new ATOM 0 HD1 TRP B 9 -2.773 4.321 -3.846 1.00 0.00 H new ATOM 0 HE1 TRP B 9 -2.181 6.835 -3.949 1.00 0.00 H new ATOM 0 HE3 TRP B 9 2.175 4.018 -2.640 1.00 0.00 H new ATOM 0 HZ2 TRP B 9 0.166 8.471 -3.555 1.00 0.00 H new ATOM 0 HZ3 TRP B 9 3.569 6.062 -2.515 1.00 0.00 H new ATOM 0 HH2 TRP B 9 2.571 8.288 -2.966 1.00 0.00 H new HETATM 415 N DLE B 10 -0.926 2.620 0.510 1.00 0.00 N HETATM 416 CA DLE B 10 -2.007 2.951 1.481 1.00 0.00 C HETATM 417 CB DLE B 10 -1.664 4.227 2.268 1.00 0.00 C HETATM 418 CG DLE B 10 -0.179 4.261 2.637 1.00 0.00 C HETATM 419 CD1 DLE B 10 0.259 5.711 2.845 1.00 0.00 C HETATM 420 CD2 DLE B 10 0.037 3.478 3.931 1.00 0.00 C HETATM 421 C DLE B 10 -2.217 1.779 2.436 1.00 0.00 C HETATM 422 O DLE B 10 -1.335 1.396 3.179 1.00 0.00 O HETATM 0 HD23 DLE B 10 -0.548 3.930 4.732 1.00 0.00 H new HETATM 0 HD22 DLE B 10 -0.280 2.445 3.788 1.00 0.00 H new HETATM 0 HD21 DLE B 10 1.094 3.500 4.197 1.00 0.00 H new HETATM 0 HD13 DLE B 10 0.099 6.275 1.926 1.00 0.00 H new HETATM 0 HD12 DLE B 10 -0.326 6.156 3.650 1.00 0.00 H new HETATM 0 HD11 DLE B 10 1.316 5.737 3.108 1.00 0.00 H new HETATM 0 HG DLE B 10 0.408 3.814 1.835 1.00 0.00 H new HETATM 0 HB3 DLE B 10 -1.915 5.105 1.672 1.00 0.00 H new HETATM 0 HB2 DLE B 10 -2.269 4.274 3.174 1.00 0.00 H new HETATM 0 HA DLE B 10 -2.929 3.133 0.929 1.00 0.00 H new ATOM 434 N TRP B 11 -3.387 1.200 2.405 1.00 0.00 N ATOM 435 CA TRP B 11 -3.682 0.042 3.284 1.00 0.00 C ATOM 436 C TRP B 11 -5.123 -0.409 3.043 1.00 0.00 C ATOM 437 O TRP B 11 -6.069 0.247 3.430 1.00 0.00 O ATOM 438 CB TRP B 11 -3.500 0.432 4.747 1.00 0.00 C ATOM 439 CG TRP B 11 -3.254 -0.808 5.539 1.00 0.00 C ATOM 440 CD1 TRP B 11 -4.209 -1.666 5.939 1.00 0.00 C ATOM 441 CD2 TRP B 11 -1.994 -1.348 6.014 1.00 0.00 C ATOM 442 NE1 TRP B 11 -3.621 -2.698 6.646 1.00 0.00 N ATOM 443 CE2 TRP B 11 -2.252 -2.546 6.719 1.00 0.00 C ATOM 444 CE3 TRP B 11 -0.669 -0.916 5.906 1.00 0.00 C ATOM 445 CZ2 TRP B 11 -1.227 -3.290 7.296 1.00 0.00 C ATOM 446 CZ3 TRP B 11 0.373 -1.658 6.485 1.00 0.00 C ATOM 447 CH2 TRP B 11 0.093 -2.845 7.180 1.00 0.00 C ATOM 0 H TRP B 11 -4.157 1.486 1.800 1.00 0.00 H new ATOM 0 HA TRP B 11 -2.996 -0.773 3.054 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -2.663 1.122 4.854 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -4.387 0.947 5.115 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -5.266 -1.565 5.740 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -4.135 -3.475 7.062 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -0.445 -0.004 5.373 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -1.449 -4.203 7.829 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 1.393 -1.314 6.395 1.00 0.00 H new ATOM 0 HH2 TRP B 11 0.896 -3.414 7.625 1.00 0.00 H new HETATM 458 N DLE B 12 -5.286 -1.522 2.393 1.00 0.00 N HETATM 459 CA DLE B 12 -6.655 -2.033 2.099 1.00 0.00 C HETATM 460 CB DLE B 12 -6.798 -3.496 2.557 1.00 0.00 C HETATM 461 CG DLE B 12 -5.722 -3.866 3.588 1.00 0.00 C HETATM 462 CD1 DLE B 12 -6.235 -3.565 4.997 1.00 0.00 C HETATM 463 CD2 DLE B 12 -5.414 -5.361 3.477 1.00 0.00 C HETATM 464 C DLE B 12 -6.890 -1.964 0.587 1.00 0.00 C HETATM 465 O DLE B 12 -5.997 -1.647 -0.173 1.00 0.00 O HETATM 0 HD23 DLE B 12 -6.320 -5.935 3.672 1.00 0.00 H new HETATM 0 HD22 DLE B 12 -5.052 -5.584 2.474 1.00 0.00 H new HETATM 0 HD21 DLE B 12 -4.650 -5.630 4.207 1.00 0.00 H new HETATM 0 HD13 DLE B 12 -6.466 -2.503 5.081 1.00 0.00 H new HETATM 0 HD12 DLE B 12 -7.135 -4.149 5.189 1.00 0.00 H new HETATM 0 HD11 DLE B 12 -5.470 -3.828 5.727 1.00 0.00 H new HETATM 0 HG DLE B 12 -4.821 -3.284 3.397 1.00 0.00 H new HETATM 0 HB3 DLE B 12 -7.787 -3.649 2.989 1.00 0.00 H new HETATM 0 HB2 DLE B 12 -6.721 -4.158 1.695 1.00 0.00 H new HETATM 0 HA DLE B 12 -7.384 -1.423 2.633 1.00 0.00 H new ATOM 477 N TRP B 13 -8.078 -2.268 0.143 1.00 0.00 N ATOM 478 CA TRP B 13 -8.356 -2.229 -1.323 1.00 0.00 C ATOM 479 C TRP B 13 -9.477 -1.229 -1.613 1.00 0.00 C ATOM 480 O TRP B 13 -10.531 -1.272 -1.011 1.00 0.00 O ATOM 481 CB TRP B 13 -8.782 -3.621 -1.792 1.00 0.00 C ATOM 482 CG TRP B 13 -8.351 -3.827 -3.208 1.00 0.00 C ATOM 483 CD1 TRP B 13 -9.065 -3.461 -4.297 1.00 0.00 C ATOM 484 CD2 TRP B 13 -7.127 -4.438 -3.706 1.00 0.00 C ATOM 485 NE1 TRP B 13 -8.357 -3.808 -5.433 1.00 0.00 N ATOM 486 CE2 TRP B 13 -7.155 -4.413 -5.121 1.00 0.00 C ATOM 487 CE3 TRP B 13 -6.005 -5.005 -3.075 1.00 0.00 C ATOM 488 CZ2 TRP B 13 -6.108 -4.933 -5.882 1.00 0.00 C ATOM 489 CZ3 TRP B 13 -4.949 -5.529 -3.839 1.00 0.00 C ATOM 490 CH2 TRP B 13 -5.001 -5.493 -5.240 1.00 0.00 C ATOM 0 H TRP B 13 -8.867 -2.541 0.729 1.00 0.00 H new ATOM 0 HA TRP B 13 -7.455 -1.920 -1.854 1.00 0.00 H new ATOM 0 HB2 TRP B 13 -8.338 -4.383 -1.152 1.00 0.00 H new ATOM 0 HB3 TRP B 13 -9.864 -3.728 -1.711 1.00 0.00 H new ATOM 0 HD1 TRP B 13 -10.030 -2.977 -4.282 1.00 0.00 H new ATOM 0 HE1 TRP B 13 -8.682 -3.638 -6.385 1.00 0.00 H new ATOM 0 HE3 TRP B 13 -5.955 -5.038 -1.997 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 -6.153 -4.903 -6.961 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 -4.092 -5.962 -3.345 1.00 0.00 H new ATOM 0 HH2 TRP B 13 -4.186 -5.898 -5.822 1.00 0.00 H new HETATM 501 N DLE B 14 -9.266 -0.331 -2.537 1.00 0.00 N HETATM 502 CA DLE B 14 -10.329 0.662 -2.865 1.00 0.00 C HETATM 503 CB DLE B 14 -9.854 1.555 -4.012 1.00 0.00 C HETATM 504 CG DLE B 14 -9.829 0.746 -5.310 1.00 0.00 C HETATM 505 CD1 DLE B 14 -11.227 0.738 -5.932 1.00 0.00 C HETATM 506 CD2 DLE B 14 -8.840 1.383 -6.287 1.00 0.00 C HETATM 507 C DLE B 14 -10.630 1.521 -1.634 1.00 0.00 C HETATM 508 O DLE B 14 -9.850 1.585 -0.705 1.00 0.00 O HETATM 0 HD23 DLE B 14 -9.149 2.406 -6.502 1.00 0.00 H new HETATM 0 HD22 DLE B 14 -7.844 1.390 -5.844 1.00 0.00 H new HETATM 0 HD21 DLE B 14 -8.821 0.808 -7.213 1.00 0.00 H new HETATM 0 HD13 DLE B 14 -11.933 0.286 -5.235 1.00 0.00 H new HETATM 0 HD12 DLE B 14 -11.535 1.761 -6.147 1.00 0.00 H new HETATM 0 HD11 DLE B 14 -11.210 0.162 -6.857 1.00 0.00 H new HETATM 0 HG DLE B 14 -9.521 -0.277 -5.096 1.00 0.00 H new HETATM 0 HB3 DLE B 14 -10.518 2.413 -4.118 1.00 0.00 H new HETATM 0 HB2 DLE B 14 -8.860 1.946 -3.795 1.00 0.00 H new HETATM 0 HA DLE B 14 -11.236 0.137 -3.165 1.00 0.00 H new HETATM 0 H DLE B 14 -8.390 -0.331 -3.059 1.00 0.00 H new ATOM 520 N TRP B 15 -11.758 2.180 -1.620 1.00 0.00 N ATOM 521 CA TRP B 15 -12.109 3.030 -0.448 1.00 0.00 C ATOM 522 C TRP B 15 -13.498 3.645 -0.657 1.00 0.00 C ATOM 523 O TRP B 15 -14.167 3.375 -1.635 1.00 0.00 O ATOM 524 CB TRP B 15 -11.059 4.138 -0.285 1.00 0.00 C ATOM 525 CG TRP B 15 -11.323 5.252 -1.251 1.00 0.00 C ATOM 526 CD1 TRP B 15 -12.078 6.342 -0.986 1.00 0.00 C ATOM 527 CD2 TRP B 15 -10.847 5.408 -2.620 1.00 0.00 C ATOM 528 NE1 TRP B 15 -12.100 7.156 -2.104 1.00 0.00 N ATOM 529 CE2 TRP B 15 -11.355 6.624 -3.138 1.00 0.00 C ATOM 530 CE3 TRP B 15 -10.034 4.622 -3.455 1.00 0.00 C ATOM 531 CZ2 TRP B 15 -11.067 7.043 -4.437 1.00 0.00 C ATOM 532 CZ3 TRP B 15 -9.741 5.041 -4.763 1.00 0.00 C ATOM 533 CH2 TRP B 15 -10.256 6.249 -5.253 1.00 0.00 C ATOM 0 H TRP B 15 -12.450 2.166 -2.369 1.00 0.00 H new ATOM 0 HA TRP B 15 -12.124 2.420 0.455 1.00 0.00 H new ATOM 0 HB2 TRP B 15 -11.080 4.520 0.736 1.00 0.00 H new ATOM 0 HB3 TRP B 15 -10.062 3.731 -0.453 1.00 0.00 H new ATOM 0 HD1 TRP B 15 -12.582 6.544 -0.053 1.00 0.00 H new ATOM 0 HE1 TRP B 15 -12.605 8.041 -2.158 1.00 0.00 H new ATOM 0 HE3 TRP B 15 -9.632 3.689 -3.088 1.00 0.00 H new ATOM 0 HZ2 TRP B 15 -11.468 7.974 -4.810 1.00 0.00 H new ATOM 0 HZ3 TRP B 15 -9.115 4.429 -5.395 1.00 0.00 H new ATOM 0 HH2 TRP B 15 -10.027 6.566 -6.260 1.00 0.00 H new HETATM 544 CA ETA B 16 -15.279 5.102 0.109 1.00 0.00 C HETATM 545 N ETA B 16 -13.936 4.470 0.255 1.00 0.00 N HETATM 546 CB ETA B 16 -15.989 5.114 1.462 1.00 0.00 C HETATM 547 O ETA B 16 -17.350 5.482 1.275 1.00 0.00 O HETATM 0 HO ETA B 16 -17.809 5.489 2.141 1.00 0.00 H new HETATM 0 HN1 ETA B 16 -13.630 4.128 1.166 1.00 0.00 H new HETATM 0 HB2 ETA B 16 -15.927 4.130 1.927 1.00 0.00 H new HETATM 0 HB1 ETA B 16 -15.500 5.817 2.136 1.00 0.00 H new HETATM 0 HA2 ETA B 16 -15.174 6.120 -0.267 1.00 0.00 H new HETATM 0 HA1 ETA B 16 -15.874 4.552 -0.620 1.00 0.00 H new TER 554 ETA B 16