USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 130 hydrogens (0 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 1 CYS H1 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN :FLIP amide:sc= 0.603 F(o=-0.18,f=0.6) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.284 5.761 -2.960 1.00 0.00 N ATOM 2 CA CYS A 1 -4.625 6.383 -2.746 1.00 0.00 C ATOM 3 C CYS A 1 -5.933 5.559 -3.050 1.00 0.00 C ATOM 4 O CYS A 1 -7.025 6.068 -2.784 1.00 0.00 O ATOM 5 CB CYS A 1 -4.634 7.768 -3.435 1.00 0.00 C ATOM 6 SG CYS A 1 -5.720 8.828 -2.468 1.00 0.00 S ATOM 0 H3 CYS A 1 -2.541 6.444 -2.710 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.711 6.444 -1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.627 8.184 -3.478 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.989 7.686 -4.462 1.00 0.00 H new ATOM 11 N LEU A 2 -5.886 4.312 -3.561 1.00 0.00 N ATOM 12 CA LEU A 2 -7.113 3.483 -3.809 1.00 0.00 C ATOM 13 C LEU A 2 -7.706 2.812 -2.509 1.00 0.00 C ATOM 14 O LEU A 2 -7.152 2.947 -1.416 1.00 0.00 O ATOM 15 CB LEU A 2 -6.824 2.556 -5.045 1.00 0.00 C ATOM 16 CG LEU A 2 -6.498 1.044 -4.868 1.00 0.00 C ATOM 17 CD1 LEU A 2 -6.190 0.403 -6.227 1.00 0.00 C ATOM 18 CD2 LEU A 2 -5.309 0.766 -3.956 1.00 0.00 C ATOM 0 H LEU A 2 -5.016 3.844 -3.815 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.961 4.110 -4.083 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.694 2.618 -5.698 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.988 3.000 -5.585 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.388 0.616 -4.405 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.964 -0.654 -6.088 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.055 0.506 -6.882 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.332 0.901 -6.678 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.148 -0.310 -3.885 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.417 1.240 -4.366 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.510 1.169 -2.963 1.00 0.00 H new ATOM 30 N GLY A 3 -8.825 2.073 -2.616 1.00 0.00 N ATOM 31 CA GLY A 3 -9.415 1.331 -1.452 1.00 0.00 C ATOM 32 C GLY A 3 -9.614 -0.190 -1.627 1.00 0.00 C ATOM 33 O GLY A 3 -10.718 -0.702 -1.452 1.00 0.00 O ATOM 0 H GLY A 3 -9.347 1.965 -3.485 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.774 1.493 -0.585 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.383 1.776 -1.220 1.00 0.00 H new ATOM 37 N ILE A 4 -8.527 -0.899 -1.952 1.00 0.00 N ATOM 38 CA ILE A 4 -8.502 -2.388 -2.102 1.00 0.00 C ATOM 39 C ILE A 4 -7.261 -2.975 -1.328 1.00 0.00 C ATOM 40 O ILE A 4 -7.420 -3.905 -0.535 1.00 0.00 O ATOM 41 CB ILE A 4 -8.572 -2.847 -3.613 1.00 0.00 C ATOM 42 CG1 ILE A 4 -9.841 -2.391 -4.398 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.488 -4.387 -3.749 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.671 -1.052 -5.135 1.00 0.00 C ATOM 0 H ILE A 4 -7.620 -0.465 -2.124 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.404 -2.800 -1.649 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.708 -2.349 -4.054 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.105 -3.162 -5.122 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.676 -2.308 -3.702 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.539 -4.663 -4.802 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.546 -4.739 -3.328 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.319 -4.845 -3.213 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.595 -0.804 -5.656 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.439 -0.267 -4.415 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.858 -1.135 -5.857 1.00 0.00 H new ATOM 56 N GLY A 5 -6.032 -2.481 -1.592 1.00 0.00 N ATOM 57 CA GLY A 5 -4.790 -3.005 -0.950 1.00 0.00 C ATOM 58 C GLY A 5 -4.618 -2.868 0.585 1.00 0.00 C ATOM 59 O GLY A 5 -5.228 -2.018 1.231 1.00 0.00 O ATOM 0 H GLY A 5 -5.865 -1.717 -2.247 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.715 -4.064 -1.196 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.942 -2.508 -1.421 1.00 0.00 H new ATOM 63 N SER A 6 -3.746 -3.703 1.168 1.00 0.00 N ATOM 64 CA SER A 6 -3.499 -3.711 2.648 1.00 0.00 C ATOM 65 C SER A 6 -2.217 -2.943 3.144 1.00 0.00 C ATOM 66 O SER A 6 -1.468 -3.438 3.992 1.00 0.00 O ATOM 67 CB SER A 6 -3.535 -5.200 3.082 1.00 0.00 C ATOM 68 OG SER A 6 -2.367 -5.909 2.657 1.00 0.00 O ATOM 0 H SER A 6 -3.192 -4.387 0.652 1.00 0.00 H new ATOM 0 HA SER A 6 -4.280 -3.129 3.136 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.621 -5.260 4.167 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.421 -5.678 2.665 1.00 0.00 H new ATOM 0 HG SER A 6 -2.426 -6.842 2.950 1.00 0.00 H new ATOM 74 N CYS A 7 -1.972 -1.729 2.625 1.00 0.00 N ATOM 75 CA CYS A 7 -0.802 -0.865 2.971 1.00 0.00 C ATOM 76 C CYS A 7 -0.931 0.513 2.242 1.00 0.00 C ATOM 77 O CYS A 7 -1.544 0.599 1.180 1.00 0.00 O ATOM 78 CB CYS A 7 0.559 -1.521 2.634 1.00 0.00 C ATOM 79 SG CYS A 7 0.738 -1.832 0.871 1.00 0.00 S ATOM 0 H CYS A 7 -2.589 -1.299 1.936 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.819 -0.722 4.052 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.368 -0.873 2.972 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.654 -2.460 3.179 1.00 0.00 H new ATOM 84 N ASN A 8 -0.364 1.601 2.789 1.00 0.00 N ATOM 85 CA ASN A 8 -0.518 2.967 2.203 1.00 0.00 C ATOM 86 C ASN A 8 0.167 3.220 0.802 1.00 0.00 C ATOM 87 O ASN A 8 1.267 2.727 0.526 1.00 0.00 O ATOM 88 CB ASN A 8 -0.089 3.956 3.324 1.00 0.00 C ATOM 89 CG ASN A 8 -0.295 5.443 3.032 1.00 0.00 C ATOM 90 OD1 ASN A 8 -1.501 5.945 3.055 1.00 0.00 O flip ATOM 91 ND2 ASN A 8 0.647 6.170 2.753 1.00 0.00 N flip ATOM 0 H ASN A 8 0.206 1.574 3.634 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.558 3.118 1.914 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.641 3.706 4.230 1.00 0.00 H new ATOM 0 HB3 ASN A 8 0.967 3.793 3.538 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.594 5.792 2.731 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.486 7.155 2.542 1.00 0.00 H new ATOM 98 N ASP A 9 -0.508 4.049 -0.027 1.00 0.00 N ATOM 99 CA ASP A 9 0.028 4.543 -1.327 1.00 0.00 C ATOM 100 C ASP A 9 1.086 5.662 -1.136 1.00 0.00 C ATOM 101 O ASP A 9 2.254 5.410 -1.433 1.00 0.00 O ATOM 102 CB ASP A 9 -1.049 4.921 -2.402 1.00 0.00 C ATOM 103 CG ASP A 9 -2.322 5.709 -2.014 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.431 6.217 -0.898 1.00 0.00 O ATOM 0 H ASP A 9 -1.443 4.398 0.183 1.00 0.00 H new ATOM 0 HA ASP A 9 0.530 3.675 -1.753 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.540 5.498 -3.174 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.378 3.990 -2.864 1.00 0.00 H new ATOM 109 N PHE A 10 0.708 6.880 -0.697 1.00 0.00 N ATOM 110 CA PHE A 10 1.632 8.036 -0.613 1.00 0.00 C ATOM 111 C PHE A 10 1.134 9.019 0.496 1.00 0.00 C ATOM 112 O PHE A 10 0.212 9.814 0.285 1.00 0.00 O ATOM 113 CB PHE A 10 1.708 8.678 -2.030 1.00 0.00 C ATOM 114 CG PHE A 10 2.779 9.759 -2.180 1.00 0.00 C ATOM 115 CD1 PHE A 10 4.090 9.408 -2.507 1.00 0.00 C ATOM 116 CD2 PHE A 10 2.447 11.104 -1.997 1.00 0.00 C ATOM 117 CE1 PHE A 10 5.055 10.398 -2.681 1.00 0.00 C ATOM 118 CE2 PHE A 10 3.416 12.092 -2.155 1.00 0.00 C ATOM 119 CZ PHE A 10 4.719 11.738 -2.501 1.00 0.00 C ATOM 0 H PHE A 10 -0.242 7.092 -0.391 1.00 0.00 H new ATOM 0 HA PHE A 10 2.640 7.741 -0.323 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.898 7.892 -2.761 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.737 9.110 -2.272 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.357 8.368 -2.625 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.436 11.378 -1.732 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.064 10.126 -2.955 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.158 13.131 -2.010 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.469 12.504 -2.630 1.00 0.00 H new ATOM 129 N ALA A 11 1.770 8.954 1.675 1.00 0.00 N ATOM 130 CA ALA A 11 1.550 9.884 2.823 1.00 0.00 C ATOM 131 C ALA A 11 0.076 10.244 3.242 1.00 0.00 C ATOM 132 O ALA A 11 -0.378 11.382 3.102 1.00 0.00 O ATOM 133 CB ALA A 11 2.465 11.107 2.580 1.00 0.00 C ATOM 0 H ALA A 11 2.471 8.241 1.875 1.00 0.00 H new ATOM 0 HA ALA A 11 1.821 9.340 3.728 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.342 11.821 3.394 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.504 10.781 2.537 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.194 11.582 1.637 1.00 0.00 H new ATOM 139 N GLY A 12 -0.673 9.261 3.771 1.00 0.00 N ATOM 140 CA GLY A 12 -2.088 9.484 4.213 1.00 0.00 C ATOM 141 C GLY A 12 -3.264 9.397 3.201 1.00 0.00 C ATOM 142 O GLY A 12 -4.409 9.370 3.649 1.00 0.00 O ATOM 0 H GLY A 12 -0.339 8.307 3.908 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.293 8.763 5.004 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.129 10.474 4.666 1.00 0.00 H new ATOM 146 N CYS A 13 -3.023 9.359 1.881 1.00 0.00 N ATOM 147 CA CYS A 13 -4.116 9.360 0.851 1.00 0.00 C ATOM 148 C CYS A 13 -5.102 8.127 0.816 1.00 0.00 C ATOM 149 O CYS A 13 -6.301 8.294 0.589 1.00 0.00 O ATOM 150 CB CYS A 13 -3.437 9.627 -0.519 1.00 0.00 C ATOM 151 SG CYS A 13 -4.604 10.301 -1.720 1.00 0.00 S ATOM 0 H CYS A 13 -2.084 9.327 1.484 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.815 10.147 1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.609 10.323 -0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.014 8.699 -0.903 1.00 0.00 H new ATOM 156 N GLY A 14 -4.595 6.903 1.020 1.00 0.00 N ATOM 157 CA GLY A 14 -5.399 5.649 1.007 1.00 0.00 C ATOM 158 C GLY A 14 -4.491 4.409 0.975 1.00 0.00 C ATOM 159 O GLY A 14 -3.672 4.238 1.882 1.00 0.00 O ATOM 0 H GLY A 14 -3.604 6.742 1.202 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.037 5.613 1.890 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.057 5.644 0.138 1.00 0.00 H new ATOM 163 N TYR A 15 -4.647 3.536 -0.028 1.00 0.00 N ATOM 164 CA TYR A 15 -3.934 2.227 -0.087 1.00 0.00 C ATOM 165 C TYR A 15 -3.229 1.906 -1.453 1.00 0.00 C ATOM 166 O TYR A 15 -3.414 2.581 -2.464 1.00 0.00 O ATOM 167 CB TYR A 15 -4.947 1.107 0.311 1.00 0.00 C ATOM 168 CG TYR A 15 -5.594 1.236 1.700 1.00 0.00 C ATOM 169 CD1 TYR A 15 -4.870 0.862 2.832 1.00 0.00 C ATOM 170 CD2 TYR A 15 -6.860 1.810 1.849 1.00 0.00 C ATOM 171 CE1 TYR A 15 -5.424 1.013 4.102 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.413 1.964 3.118 1.00 0.00 C ATOM 173 CZ TYR A 15 -6.698 1.559 4.242 1.00 0.00 C ATOM 174 OH TYR A 15 -7.245 1.720 5.486 1.00 0.00 O ATOM 0 H TYR A 15 -5.264 3.703 -0.823 1.00 0.00 H new ATOM 0 HA TYR A 15 -3.104 2.281 0.618 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.741 1.083 -0.435 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.433 0.147 0.261 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.876 0.454 2.724 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.410 2.135 0.978 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.867 0.707 4.975 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.396 2.397 3.230 1.00 0.00 H new ATOM 0 HH TYR A 15 -8.138 2.115 5.402 1.00 0.00 H new ATOM 184 N ALA A 16 -2.436 0.823 -1.496 1.00 0.00 N ATOM 185 CA ALA A 16 -1.780 0.304 -2.723 1.00 0.00 C ATOM 186 C ALA A 16 -1.496 -1.229 -2.623 1.00 0.00 C ATOM 187 O ALA A 16 -1.226 -1.773 -1.546 1.00 0.00 O ATOM 188 CB ALA A 16 -0.456 1.061 -2.952 1.00 0.00 C ATOM 0 H ALA A 16 -2.224 0.268 -0.667 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.457 0.463 -3.562 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.029 0.683 -3.852 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.661 2.125 -3.070 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.202 0.911 -2.096 1.00 0.00 H new ATOM 194 N VAL A 17 -1.469 -1.922 -3.776 1.00 0.00 N ATOM 195 CA VAL A 17 -0.915 -3.321 -3.855 1.00 0.00 C ATOM 196 C VAL A 17 0.660 -3.337 -3.689 1.00 0.00 C ATOM 197 O VAL A 17 1.180 -4.119 -2.889 1.00 0.00 O ATOM 198 CB VAL A 17 -1.463 -4.067 -5.126 1.00 0.00 C ATOM 199 CG1 VAL A 17 -0.908 -5.502 -5.290 1.00 0.00 C ATOM 200 CG2 VAL A 17 -3.007 -4.198 -5.155 1.00 0.00 C ATOM 0 H VAL A 17 -1.815 -1.558 -4.664 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.278 -3.900 -3.006 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.119 -3.428 -5.939 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.330 -5.955 -6.187 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.178 -5.464 -5.378 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.181 -6.099 -4.420 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.311 -4.723 -6.061 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.341 -4.758 -4.282 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.457 -3.205 -5.143 1.00 0.00 H new ATOM 210 N VAL A 18 1.410 -2.455 -4.383 1.00 0.00 N ATOM 211 CA VAL A 18 2.869 -2.231 -4.130 1.00 0.00 C ATOM 212 C VAL A 18 2.992 -1.120 -3.024 1.00 0.00 C ATOM 213 O VAL A 18 2.546 0.014 -3.219 1.00 0.00 O ATOM 214 CB VAL A 18 3.612 -1.866 -5.465 1.00 0.00 C ATOM 215 CG1 VAL A 18 5.107 -1.517 -5.268 1.00 0.00 C ATOM 216 CG2 VAL A 18 3.562 -2.987 -6.531 1.00 0.00 C ATOM 0 H VAL A 18 1.033 -1.875 -5.133 1.00 0.00 H new ATOM 0 HA VAL A 18 3.355 -3.137 -3.768 1.00 0.00 H new ATOM 0 HB VAL A 18 3.061 -0.991 -5.810 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.554 -1.276 -6.232 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.196 -0.659 -4.602 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.625 -2.370 -4.831 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.096 -2.663 -7.425 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.031 -3.887 -6.134 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.524 -3.201 -6.786 1.00 0.00 H new ATOM 226 N CYS A 19 3.578 -1.446 -1.864 1.00 0.00 N ATOM 227 CA CYS A 19 3.655 -0.516 -0.705 1.00 0.00 C ATOM 228 C CYS A 19 4.796 0.560 -0.803 1.00 0.00 C ATOM 229 O CYS A 19 5.978 0.240 -0.634 1.00 0.00 O ATOM 230 CB CYS A 19 3.806 -1.435 0.525 1.00 0.00 C ATOM 231 SG CYS A 19 2.514 -2.700 0.594 1.00 0.00 S ATOM 0 H CYS A 19 4.012 -2.353 -1.693 1.00 0.00 H new ATOM 0 HA CYS A 19 2.760 0.105 -0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.783 -1.917 0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.772 -0.833 1.433 1.00 0.00 H new ATOM 236 N PHE A 20 4.449 1.833 -1.066 1.00 0.00 N ATOM 237 CA PHE A 20 5.442 2.944 -1.201 1.00 0.00 C ATOM 238 C PHE A 20 5.193 4.146 -0.228 1.00 0.00 C ATOM 239 O PHE A 20 4.812 5.249 -0.622 1.00 0.00 O ATOM 240 CB PHE A 20 5.628 3.304 -2.703 1.00 0.00 C ATOM 241 CG PHE A 20 4.500 4.036 -3.465 1.00 0.00 C ATOM 242 CD1 PHE A 20 3.371 3.339 -3.904 1.00 0.00 C ATOM 243 CD2 PHE A 20 4.610 5.404 -3.744 1.00 0.00 C ATOM 244 CE1 PHE A 20 2.352 4.003 -4.586 1.00 0.00 C ATOM 245 CE2 PHE A 20 3.596 6.065 -4.435 1.00 0.00 C ATOM 246 CZ PHE A 20 2.466 5.365 -4.849 1.00 0.00 C ATOM 0 H PHE A 20 3.482 2.132 -1.192 1.00 0.00 H new ATOM 0 HA PHE A 20 6.412 2.591 -0.851 1.00 0.00 H new ATOM 0 HB2 PHE A 20 6.525 3.919 -2.781 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.831 2.376 -3.237 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.287 2.279 -3.714 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.485 5.949 -3.422 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.476 3.461 -4.910 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.687 7.120 -4.649 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.676 5.880 -5.375 1.00 0.00 H new ATOM 256 N TRP A 21 5.473 3.931 1.069 1.00 0.00 N ATOM 257 CA TRP A 21 5.324 4.974 2.148 1.00 0.00 C ATOM 258 C TRP A 21 3.957 5.747 2.232 1.00 0.00 C ATOM 259 O TRP A 21 3.840 6.941 2.499 1.00 0.00 O ATOM 260 CB TRP A 21 6.612 5.853 2.257 1.00 0.00 C ATOM 261 CG TRP A 21 6.899 6.864 1.129 1.00 0.00 C ATOM 262 CD1 TRP A 21 6.385 8.177 1.043 1.00 0.00 C ATOM 263 CD2 TRP A 21 7.645 6.686 -0.028 1.00 0.00 C ATOM 264 NE1 TRP A 21 6.786 8.823 -0.141 1.00 0.00 N ATOM 265 CE2 TRP A 21 7.545 7.872 -0.799 1.00 0.00 C ATOM 266 CE3 TRP A 21 8.356 5.563 -0.527 1.00 0.00 C ATOM 267 CZ2 TRP A 21 8.141 7.937 -2.079 1.00 0.00 C ATOM 268 CZ3 TRP A 21 8.939 5.653 -1.792 1.00 0.00 C ATOM 269 CH2 TRP A 21 8.832 6.820 -2.558 1.00 0.00 C ATOM 270 OXT TRP A 21 2.878 4.940 2.038 1.00 0.00 O ATOM 0 H TRP A 21 5.811 3.034 1.419 1.00 0.00 H new ATOM 0 HA TRP A 21 5.240 4.407 3.075 1.00 0.00 H new ATOM 0 HB2 TRP A 21 6.560 6.406 3.195 1.00 0.00 H new ATOM 0 HB3 TRP A 21 7.468 5.182 2.329 1.00 0.00 H new ATOM 0 HD1 TRP A 21 5.759 8.631 1.797 1.00 0.00 H new ATOM 0 HE1 TRP A 21 6.568 9.772 -0.444 1.00 0.00 H new ATOM 0 HE3 TRP A 21 8.444 4.660 0.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 8.064 8.833 -2.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 9.482 4.807 -2.187 1.00 0.00 H new ATOM 0 HH2 TRP A 21 9.291 6.858 -3.535 1.00 0.00 H new TER 281 TRP A 21