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+ -178:sc= 0 (180deg=-0.00805) USER MOD Single : A 6 SER OG : rot 57:sc= 0.154 USER MOD Single : A 8 ASN : amide:sc= 0.0753 X(o=0.075,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.491 5.947 -3.148 1.00 0.00 N ATOM 2 CA CYS A 1 -3.738 6.768 -3.223 1.00 0.00 C ATOM 3 C CYS A 1 -5.121 6.054 -3.453 1.00 0.00 C ATOM 4 O CYS A 1 -6.125 6.753 -3.610 1.00 0.00 O ATOM 5 CB CYS A 1 -3.451 7.855 -4.304 1.00 0.00 C ATOM 6 SG CYS A 1 -4.082 9.487 -3.837 1.00 0.00 S ATOM 0 H3 CYS A 1 -1.678 6.567 -2.960 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.915 7.157 -2.220 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.376 7.920 -4.472 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.903 7.551 -5.248 1.00 0.00 H new ATOM 11 N LEU A 2 -5.207 4.711 -3.488 1.00 0.00 N ATOM 12 CA LEU A 2 -6.470 3.968 -3.785 1.00 0.00 C ATOM 13 C LEU A 2 -7.087 3.189 -2.557 1.00 0.00 C ATOM 14 O LEU A 2 -6.803 3.509 -1.400 1.00 0.00 O ATOM 15 CB LEU A 2 -6.237 3.228 -5.144 1.00 0.00 C ATOM 16 CG LEU A 2 -5.458 1.886 -5.187 1.00 0.00 C ATOM 17 CD1 LEU A 2 -5.996 1.007 -6.321 1.00 0.00 C ATOM 18 CD2 LEU A 2 -3.955 2.078 -5.466 1.00 0.00 C ATOM 0 H LEU A 2 -4.409 4.100 -3.313 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.322 4.631 -3.937 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.218 3.045 -5.583 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.717 3.923 -5.804 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.593 1.430 -4.206 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.445 0.067 -6.345 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.054 0.803 -6.153 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.873 1.525 -7.272 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.461 1.106 -5.485 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.824 2.570 -6.430 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -3.515 2.693 -4.681 1.00 0.00 H new ATOM 30 N GLY A 3 -7.987 2.212 -2.779 1.00 0.00 N ATOM 31 CA GLY A 3 -8.692 1.490 -1.667 1.00 0.00 C ATOM 32 C GLY A 3 -9.077 0.018 -1.895 1.00 0.00 C ATOM 33 O GLY A 3 -10.253 -0.342 -1.848 1.00 0.00 O ATOM 0 H GLY A 3 -8.252 1.895 -3.711 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.057 1.536 -0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -9.603 2.042 -1.435 1.00 0.00 H new ATOM 37 N ILE A 4 -8.061 -0.829 -2.079 1.00 0.00 N ATOM 38 CA ILE A 4 -8.205 -2.316 -2.154 1.00 0.00 C ATOM 39 C ILE A 4 -7.101 -2.983 -1.250 1.00 0.00 C ATOM 40 O ILE A 4 -7.424 -3.829 -0.413 1.00 0.00 O ATOM 41 CB ILE A 4 -8.217 -2.868 -3.633 1.00 0.00 C ATOM 42 CG1 ILE A 4 -9.344 -2.297 -4.550 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.336 -4.410 -3.669 1.00 0.00 C ATOM 44 CD1 ILE A 4 -8.901 -1.071 -5.361 1.00 0.00 C ATOM 0 H ILE A 4 -7.096 -0.514 -2.183 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.186 -2.590 -1.766 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.260 -2.528 -4.028 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.676 -3.077 -5.235 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.202 -2.027 -3.935 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.341 -4.750 -4.704 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.489 -4.853 -3.145 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.263 -4.715 -3.182 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.730 -0.723 -5.977 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -8.596 -0.276 -4.681 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.062 -1.342 -6.002 1.00 0.00 H new ATOM 56 N GLY A 5 -5.808 -2.648 -1.446 1.00 0.00 N ATOM 57 CA GLY A 5 -4.689 -3.269 -0.686 1.00 0.00 C ATOM 58 C GLY A 5 -4.465 -2.891 0.796 1.00 0.00 C ATOM 59 O GLY A 5 -5.152 -2.056 1.382 1.00 0.00 O ATOM 0 H GLY A 5 -5.507 -1.949 -2.125 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.827 -4.349 -0.729 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.767 -3.044 -1.222 1.00 0.00 H new ATOM 63 N SER A 6 -3.463 -3.549 1.393 1.00 0.00 N ATOM 64 CA SER A 6 -3.139 -3.396 2.849 1.00 0.00 C ATOM 65 C SER A 6 -1.743 -2.744 3.158 1.00 0.00 C ATOM 66 O SER A 6 -0.928 -3.297 3.904 1.00 0.00 O ATOM 67 CB SER A 6 -3.327 -4.796 3.491 1.00 0.00 C ATOM 68 OG SER A 6 -2.274 -5.696 3.131 1.00 0.00 O ATOM 0 H SER A 6 -2.850 -4.200 0.902 1.00 0.00 H new ATOM 0 HA SER A 6 -3.819 -2.669 3.294 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.363 -4.696 4.576 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.284 -5.213 3.177 1.00 0.00 H new ATOM 0 HG SER A 6 -1.411 -5.312 3.394 1.00 0.00 H new ATOM 74 N CYS A 7 -1.474 -1.556 2.593 1.00 0.00 N ATOM 75 CA CYS A 7 -0.203 -0.797 2.792 1.00 0.00 C ATOM 76 C CYS A 7 -0.358 0.640 2.212 1.00 0.00 C ATOM 77 O CYS A 7 -0.882 0.813 1.111 1.00 0.00 O ATOM 78 CB CYS A 7 1.010 -1.520 2.163 1.00 0.00 C ATOM 79 SG CYS A 7 0.733 -1.906 0.421 1.00 0.00 S ATOM 0 H CYS A 7 -2.132 -1.080 1.976 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.008 -0.735 3.863 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.897 -0.893 2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.209 -2.440 2.712 1.00 0.00 H new ATOM 84 N ASN A 8 0.067 1.683 2.938 1.00 0.00 N ATOM 85 CA ASN A 8 -0.187 3.102 2.534 1.00 0.00 C ATOM 86 C ASN A 8 0.601 3.614 1.277 1.00 0.00 C ATOM 87 O ASN A 8 1.830 3.497 1.213 1.00 0.00 O ATOM 88 CB ASN A 8 0.020 4.027 3.763 1.00 0.00 C ATOM 89 CG ASN A 8 -0.985 3.861 4.907 1.00 0.00 C ATOM 90 OD1 ASN A 8 -0.689 3.291 5.948 1.00 0.00 O ATOM 91 ND2 ASN A 8 -2.194 4.336 4.759 1.00 0.00 N ATOM 0 H ASN A 8 0.589 1.587 3.809 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.223 3.135 2.198 1.00 0.00 H new ATOM 0 HB2 ASN A 8 1.021 3.854 4.158 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.014 5.062 3.423 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.879 4.229 5.507 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.452 4.813 3.895 1.00 0.00 H new ATOM 98 N ASP A 9 -0.131 4.213 0.311 1.00 0.00 N ATOM 99 CA ASP A 9 0.461 4.798 -0.928 1.00 0.00 C ATOM 100 C ASP A 9 1.192 6.159 -0.711 1.00 0.00 C ATOM 101 O ASP A 9 2.380 6.257 -1.027 1.00 0.00 O ATOM 102 CB ASP A 9 -0.542 4.850 -2.128 1.00 0.00 C ATOM 103 CG ASP A 9 -1.864 5.650 -1.999 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.291 5.986 -0.894 1.00 0.00 O ATOM 0 H ASP A 9 -1.145 4.308 0.361 1.00 0.00 H new ATOM 0 HA ASP A 9 1.243 4.092 -1.206 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.002 5.253 -2.985 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.808 3.822 -2.373 1.00 0.00 H new ATOM 109 N PHE A 10 0.484 7.205 -0.232 1.00 0.00 N ATOM 110 CA PHE A 10 1.038 8.585 -0.107 1.00 0.00 C ATOM 111 C PHE A 10 0.463 9.263 1.179 1.00 0.00 C ATOM 112 O PHE A 10 -0.542 9.975 1.113 1.00 0.00 O ATOM 113 CB PHE A 10 0.733 9.417 -1.392 1.00 0.00 C ATOM 114 CG PHE A 10 1.478 9.004 -2.673 1.00 0.00 C ATOM 115 CD1 PHE A 10 2.805 9.394 -2.880 1.00 0.00 C ATOM 116 CD2 PHE A 10 0.840 8.208 -3.630 1.00 0.00 C ATOM 117 CE1 PHE A 10 3.487 8.984 -4.025 1.00 0.00 C ATOM 118 CE2 PHE A 10 1.522 7.797 -4.772 1.00 0.00 C ATOM 119 CZ PHE A 10 2.845 8.187 -4.969 1.00 0.00 C ATOM 0 H PHE A 10 -0.484 7.125 0.080 1.00 0.00 H new ATOM 0 HA PHE A 10 2.122 8.536 -0.009 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.338 9.361 -1.588 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.965 10.462 -1.185 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.303 10.015 -2.150 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.188 7.911 -3.482 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.513 9.285 -4.180 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.026 7.177 -5.504 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.374 7.870 -5.856 1.00 0.00 H new ATOM 129 N ALA A 11 1.120 9.021 2.333 1.00 0.00 N ATOM 130 CA ALA A 11 0.818 9.627 3.675 1.00 0.00 C ATOM 131 C ALA A 11 -0.507 10.446 3.917 1.00 0.00 C ATOM 132 O ALA A 11 -0.507 11.678 3.958 1.00 0.00 O ATOM 133 CB ALA A 11 2.097 10.411 4.040 1.00 0.00 C ATOM 0 H ALA A 11 1.908 8.375 2.372 1.00 0.00 H new ATOM 0 HA ALA A 11 0.568 8.801 4.341 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.966 10.889 5.011 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.944 9.726 4.084 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.286 11.172 3.283 1.00 0.00 H new ATOM 139 N GLY A 12 -1.642 9.734 4.029 1.00 0.00 N ATOM 140 CA GLY A 12 -2.992 10.376 4.082 1.00 0.00 C ATOM 141 C GLY A 12 -4.011 9.963 2.990 1.00 0.00 C ATOM 142 O GLY A 12 -5.193 9.843 3.310 1.00 0.00 O ATOM 0 H GLY A 12 -1.664 8.716 4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.432 10.159 5.055 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.856 11.456 4.027 1.00 0.00 H new ATOM 146 N CYS A 13 -3.596 9.763 1.723 1.00 0.00 N ATOM 147 CA CYS A 13 -4.530 9.405 0.613 1.00 0.00 C ATOM 148 C CYS A 13 -5.277 8.024 0.729 1.00 0.00 C ATOM 149 O CYS A 13 -6.509 7.991 0.693 1.00 0.00 O ATOM 150 CB CYS A 13 -3.783 9.576 -0.733 1.00 0.00 C ATOM 151 SG CYS A 13 -5.005 9.468 -2.061 1.00 0.00 S ATOM 0 H CYS A 13 -2.621 9.841 1.433 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.366 10.101 0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.268 10.536 -0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.023 8.803 -0.849 1.00 0.00 H new ATOM 156 N GLY A 14 -4.553 6.900 0.854 1.00 0.00 N ATOM 157 CA GLY A 14 -5.181 5.559 0.996 1.00 0.00 C ATOM 158 C GLY A 14 -4.174 4.396 1.001 1.00 0.00 C ATOM 159 O GLY A 14 -3.291 4.338 1.860 1.00 0.00 O ATOM 0 H GLY A 14 -3.533 6.884 0.861 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.755 5.534 1.922 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.888 5.411 0.179 1.00 0.00 H new ATOM 163 N TYR A 15 -4.342 3.459 0.063 1.00 0.00 N ATOM 164 CA TYR A 15 -3.598 2.168 0.031 1.00 0.00 C ATOM 165 C TYR A 15 -3.092 1.778 -1.390 1.00 0.00 C ATOM 166 O TYR A 15 -3.736 2.055 -2.400 1.00 0.00 O ATOM 167 CB TYR A 15 -4.490 1.001 0.555 1.00 0.00 C ATOM 168 CG TYR A 15 -5.118 1.212 1.935 1.00 0.00 C ATOM 169 CD1 TYR A 15 -4.324 1.074 3.073 1.00 0.00 C ATOM 170 CD2 TYR A 15 -6.437 1.656 2.056 1.00 0.00 C ATOM 171 CE1 TYR A 15 -4.858 1.335 4.334 1.00 0.00 C ATOM 172 CE2 TYR A 15 -6.969 1.918 3.318 1.00 0.00 C ATOM 173 CZ TYR A 15 -6.182 1.751 4.454 1.00 0.00 C ATOM 174 OH TYR A 15 -6.709 2.019 5.689 1.00 0.00 O ATOM 0 H TYR A 15 -5.001 3.563 -0.708 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.732 2.322 0.675 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.290 0.828 -0.165 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.887 0.093 0.586 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.294 0.764 2.977 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.044 1.796 1.174 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.246 1.215 5.216 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -7.992 2.251 3.414 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.643 2.298 5.592 1.00 0.00 H new ATOM 184 N ALA A 16 -1.974 1.049 -1.455 1.00 0.00 N ATOM 185 CA ALA A 16 -1.416 0.508 -2.716 1.00 0.00 C ATOM 186 C ALA A 16 -1.626 -1.038 -2.803 1.00 0.00 C ATOM 187 O ALA A 16 -1.448 -1.774 -1.825 1.00 0.00 O ATOM 188 CB ALA A 16 0.090 0.844 -2.708 1.00 0.00 C ATOM 0 H ALA A 16 -1.420 0.811 -0.632 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.917 0.946 -3.579 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.552 0.466 -3.620 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.221 1.925 -2.656 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.562 0.379 -1.842 1.00 0.00 H new ATOM 194 N VAL A 17 -1.945 -1.549 -4.002 1.00 0.00 N ATOM 195 CA VAL A 17 -1.984 -3.032 -4.258 1.00 0.00 C ATOM 196 C VAL A 17 -0.543 -3.673 -4.340 1.00 0.00 C ATOM 197 O VAL A 17 -0.326 -4.751 -3.781 1.00 0.00 O ATOM 198 CB VAL A 17 -2.928 -3.350 -5.473 1.00 0.00 C ATOM 199 CG1 VAL A 17 -2.991 -4.851 -5.847 1.00 0.00 C ATOM 200 CG2 VAL A 17 -4.397 -2.909 -5.250 1.00 0.00 C ATOM 0 H VAL A 17 -2.181 -0.979 -4.815 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.428 -3.528 -3.395 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.467 -2.776 -6.277 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.663 -4.987 -6.694 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.994 -5.201 -6.115 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.360 -5.423 -4.996 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.990 -3.160 -6.130 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.803 -3.424 -4.379 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.432 -1.832 -5.084 1.00 0.00 H new ATOM 210 N VAL A 18 0.442 -3.012 -4.980 1.00 0.00 N ATOM 211 CA VAL A 18 1.871 -3.452 -4.957 1.00 0.00 C ATOM 212 C VAL A 18 2.551 -2.767 -3.719 1.00 0.00 C ATOM 213 O VAL A 18 2.844 -1.566 -3.739 1.00 0.00 O ATOM 214 CB VAL A 18 2.576 -3.140 -6.326 1.00 0.00 C ATOM 215 CG1 VAL A 18 4.080 -3.504 -6.337 1.00 0.00 C ATOM 216 CG2 VAL A 18 1.943 -3.868 -7.536 1.00 0.00 C ATOM 0 H VAL A 18 0.283 -2.165 -5.525 1.00 0.00 H new ATOM 0 HA VAL A 18 1.957 -4.533 -4.843 1.00 0.00 H new ATOM 0 HB VAL A 18 2.440 -2.063 -6.424 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.505 -3.263 -7.311 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.598 -2.935 -5.564 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.198 -4.570 -6.143 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.484 -3.602 -8.444 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.999 -4.946 -7.382 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.899 -3.569 -7.635 1.00 0.00 H new ATOM 226 N CYS A 19 2.790 -3.532 -2.640 1.00 0.00 N ATOM 227 CA CYS A 19 3.422 -3.002 -1.405 1.00 0.00 C ATOM 228 C CYS A 19 4.974 -2.821 -1.534 1.00 0.00 C ATOM 229 O CYS A 19 5.740 -3.781 -1.662 1.00 0.00 O ATOM 230 CB CYS A 19 3.010 -3.937 -0.253 1.00 0.00 C ATOM 231 SG CYS A 19 1.234 -3.816 0.063 1.00 0.00 S ATOM 0 H CYS A 19 2.556 -4.524 -2.592 1.00 0.00 H new ATOM 0 HA CYS A 19 3.068 -1.990 -1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.271 -4.966 -0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.564 -3.677 0.649 1.00 0.00 H new ATOM 236 N PHE A 20 5.418 -1.560 -1.508 1.00 0.00 N ATOM 237 CA PHE A 20 6.847 -1.167 -1.660 1.00 0.00 C ATOM 238 C PHE A 20 7.657 -1.226 -0.316 1.00 0.00 C ATOM 239 O PHE A 20 7.723 -0.259 0.442 1.00 0.00 O ATOM 240 CB PHE A 20 6.908 0.197 -2.423 1.00 0.00 C ATOM 241 CG PHE A 20 6.065 1.390 -1.909 1.00 0.00 C ATOM 242 CD1 PHE A 20 6.581 2.278 -0.960 1.00 0.00 C ATOM 243 CD2 PHE A 20 4.751 1.565 -2.365 1.00 0.00 C ATOM 244 CE1 PHE A 20 5.788 3.304 -0.450 1.00 0.00 C ATOM 245 CE2 PHE A 20 3.959 2.591 -1.855 1.00 0.00 C ATOM 246 CZ PHE A 20 4.478 3.455 -0.894 1.00 0.00 C ATOM 0 H PHE A 20 4.795 -0.762 -1.379 1.00 0.00 H new ATOM 0 HA PHE A 20 7.370 -1.905 -2.268 1.00 0.00 H new ATOM 0 HB2 PHE A 20 7.950 0.516 -2.442 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.614 0.008 -3.456 1.00 0.00 H new ATOM 0 HD1 PHE A 20 7.600 2.168 -0.620 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.350 0.900 -3.116 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.190 3.981 0.289 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.945 2.716 -2.204 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.861 4.245 -0.492 1.00 0.00 H new ATOM 256 N TRP A 21 8.283 -2.389 -0.037 1.00 0.00 N ATOM 257 CA TRP A 21 9.089 -2.645 1.205 1.00 0.00 C ATOM 258 C TRP A 21 8.247 -2.584 2.525 1.00 0.00 C ATOM 259 O TRP A 21 8.116 -1.591 3.236 1.00 0.00 O ATOM 260 CB TRP A 21 10.395 -1.806 1.179 1.00 0.00 C ATOM 261 CG TRP A 21 11.423 -2.117 2.275 1.00 0.00 C ATOM 262 CD1 TRP A 21 12.362 -3.172 2.250 1.00 0.00 C ATOM 263 CD2 TRP A 21 11.654 -1.444 3.464 1.00 0.00 C ATOM 264 NE1 TRP A 21 13.172 -3.180 3.402 1.00 0.00 N ATOM 265 CE2 TRP A 21 12.715 -2.098 4.139 1.00 0.00 C ATOM 266 CE3 TRP A 21 11.030 -0.307 4.040 1.00 0.00 C ATOM 267 CZ2 TRP A 21 13.162 -1.621 5.392 1.00 0.00 C ATOM 268 CZ3 TRP A 21 11.488 0.147 5.279 1.00 0.00 C ATOM 269 CH2 TRP A 21 12.539 -0.500 5.945 1.00 0.00 C ATOM 270 OXT TRP A 21 7.660 -3.776 2.824 1.00 0.00 O ATOM 0 H TRP A 21 8.251 -3.192 -0.665 1.00 0.00 H new ATOM 0 HA TRP A 21 9.412 -3.686 1.206 1.00 0.00 H new ATOM 0 HB2 TRP A 21 10.874 -1.948 0.210 1.00 0.00 H new ATOM 0 HB3 TRP A 21 10.126 -0.752 1.251 1.00 0.00 H new ATOM 0 HD1 TRP A 21 12.448 -3.886 1.445 1.00 0.00 H new ATOM 0 HE1 TRP A 21 13.921 -3.831 3.639 1.00 0.00 H new ATOM 0 HE3 TRP A 21 10.220 0.195 3.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 13.970 -2.114 5.912 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 11.025 1.011 5.732 1.00 0.00 H new ATOM 0 HH2 TRP A 21 12.872 -0.125 6.901 1.00 0.00 H new TER 281 TRP A 21