USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 247 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 Set 1.1: A 2 TYR OH : rot 0:sc= -3.59! USER MOD Set 1.2: A 8 HIS : no HE2:sc= -8.7! C(o=-12!,f=-11!) USER MOD Single : A 1 LYS N :NH3+ 146:sc= -0.368 (180deg=-1.62!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= -0.229 (180deg=-0.763) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.262 K(o=-0.26,f=-1.4!) USER MOD Single : A 23 SER OG : rot -24:sc= 0.77 USER MOD Single : A 27 HIS : no HD1:sc= -3.66! C(o=-3.7!,f=-4.9!) USER MOD Single : A 31 ASN : amide:sc= -0.0392 X(o=-0.039,f=-0.48) USER MOD Single : A 34 ASN : amide:sc= -0.669 K(o=-0.67,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.431 -4.499 7.351 1.00 0.00 N ATOM 2 CA LYS A 1 -7.485 -5.355 6.587 1.00 0.00 C ATOM 3 C LYS A 1 -6.529 -4.517 5.760 1.00 0.00 C ATOM 4 O LYS A 1 -6.933 -3.906 4.772 1.00 0.00 O ATOM 5 CB LYS A 1 -8.278 -6.273 5.653 1.00 0.00 C ATOM 6 CG LYS A 1 -9.317 -5.538 4.825 1.00 0.00 C ATOM 7 CD LYS A 1 -10.465 -6.451 4.424 1.00 0.00 C ATOM 8 CE LYS A 1 -10.091 -7.360 3.263 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.352 -8.793 3.574 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.352 -4.977 7.422 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.054 -4.331 8.305 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.550 -3.590 6.861 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.904 -5.941 7.299 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.586 -6.784 4.984 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.774 -7.042 6.246 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.705 -4.694 5.395 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.847 -5.130 3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.761 -7.058 5.279 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.329 -5.847 4.148 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.658 -7.071 2.378 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.036 -7.227 3.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.084 -9.380 2.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.791 -9.076 4.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.363 -8.925 3.778 1.00 0.00 H new ATOM 22 N TYR A 2 -5.259 -4.497 6.149 1.00 0.00 N ATOM 23 CA TYR A 2 -4.272 -3.734 5.411 1.00 0.00 C ATOM 24 C TYR A 2 -3.839 -4.507 4.178 1.00 0.00 C ATOM 25 O TYR A 2 -3.627 -5.719 4.235 1.00 0.00 O ATOM 26 CB TYR A 2 -3.048 -3.431 6.261 1.00 0.00 C ATOM 27 CG TYR A 2 -2.667 -1.983 6.202 1.00 0.00 C ATOM 28 CD1 TYR A 2 -3.416 -1.056 6.883 1.00 0.00 C ATOM 29 CD2 TYR A 2 -1.592 -1.539 5.451 1.00 0.00 C ATOM 30 CE1 TYR A 2 -3.104 0.285 6.838 1.00 0.00 C ATOM 31 CE2 TYR A 2 -1.273 -0.202 5.393 1.00 0.00 C ATOM 32 CZ TYR A 2 -2.029 0.707 6.090 1.00 0.00 C ATOM 33 OH TYR A 2 -1.711 2.045 6.033 1.00 0.00 O ATOM 0 H TYR A 2 -4.896 -4.995 6.962 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.734 -2.790 5.122 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -3.247 -3.712 7.295 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.211 -4.040 5.921 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -4.265 -1.384 7.464 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.995 -2.253 4.903 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -3.699 1.000 7.386 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.432 0.130 4.802 1.00 0.00 H new ATOM 0 HH TYR A 2 -2.346 2.556 6.577 1.00 0.00 H new ATOM 43 N TYR A 3 -3.697 -3.806 3.072 1.00 0.00 N ATOM 44 CA TYR A 3 -3.288 -4.440 1.825 1.00 0.00 C ATOM 45 C TYR A 3 -1.811 -4.173 1.550 1.00 0.00 C ATOM 46 O TYR A 3 -1.402 -4.013 0.400 1.00 0.00 O ATOM 47 CB TYR A 3 -4.157 -3.925 0.674 1.00 0.00 C ATOM 48 CG TYR A 3 -5.439 -4.708 0.492 1.00 0.00 C ATOM 49 CD1 TYR A 3 -5.412 -6.007 0.011 1.00 0.00 C ATOM 50 CD2 TYR A 3 -6.673 -4.152 0.808 1.00 0.00 C ATOM 51 CE1 TYR A 3 -6.576 -6.732 -0.151 1.00 0.00 C ATOM 52 CE2 TYR A 3 -7.842 -4.870 0.647 1.00 0.00 C ATOM 53 CZ TYR A 3 -7.787 -6.161 0.168 1.00 0.00 C ATOM 54 OH TYR A 3 -8.946 -6.882 0.006 1.00 0.00 O ATOM 0 H TYR A 3 -3.857 -2.801 3.006 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.425 -5.518 1.912 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.402 -2.878 0.854 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.582 -3.964 -0.251 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.465 -6.460 -0.241 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.719 -3.141 1.186 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.536 -7.744 -0.527 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.793 -4.422 0.895 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.712 -6.335 0.278 1.00 0.00 H new ATOM 64 N GLY A 4 -1.019 -4.104 2.625 1.00 0.00 N ATOM 65 CA GLY A 4 0.411 -3.846 2.503 1.00 0.00 C ATOM 66 C GLY A 4 0.734 -2.766 1.485 1.00 0.00 C ATOM 67 O GLY A 4 1.833 -2.733 0.930 1.00 0.00 O ATOM 0 H GLY A 4 -1.347 -4.223 3.584 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.806 -3.551 3.475 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.918 -4.768 2.220 1.00 0.00 H new ATOM 71 N ASN A 5 -0.230 -1.888 1.236 1.00 0.00 N ATOM 72 CA ASN A 5 -0.060 -0.802 0.281 1.00 0.00 C ATOM 73 C ASN A 5 -0.845 0.419 0.734 1.00 0.00 C ATOM 74 O ASN A 5 -1.365 1.173 -0.088 1.00 0.00 O ATOM 75 CB ASN A 5 -0.537 -1.239 -1.106 1.00 0.00 C ATOM 76 CG ASN A 5 0.396 -0.775 -2.204 1.00 0.00 C ATOM 77 OD1 ASN A 5 1.470 -1.341 -2.401 1.00 0.00 O ATOM 78 ND2 ASN A 5 -0.012 0.261 -2.926 1.00 0.00 N ATOM 0 H ASN A 5 -1.145 -1.909 1.687 1.00 0.00 H new ATOM 0 HA ASN A 5 0.998 -0.546 0.228 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.617 -2.326 -1.135 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.535 -0.841 -1.287 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.574 0.619 -3.681 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.911 0.699 -2.726 1.00 0.00 H new ATOM 85 N GLY A 6 -0.958 0.591 2.046 1.00 0.00 N ATOM 86 CA GLY A 6 -1.713 1.707 2.572 1.00 0.00 C ATOM 87 C GLY A 6 -3.149 1.688 2.093 1.00 0.00 C ATOM 88 O GLY A 6 -3.672 2.705 1.656 1.00 0.00 O ATOM 0 H GLY A 6 -0.542 -0.020 2.749 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.693 1.679 3.661 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.241 2.641 2.268 1.00 0.00 H new ATOM 92 N VAL A 7 -3.786 0.526 2.172 1.00 0.00 N ATOM 93 CA VAL A 7 -5.174 0.383 1.745 1.00 0.00 C ATOM 94 C VAL A 7 -5.901 -0.625 2.613 1.00 0.00 C ATOM 95 O VAL A 7 -5.694 -1.830 2.482 1.00 0.00 O ATOM 96 CB VAL A 7 -5.298 -0.067 0.279 1.00 0.00 C ATOM 97 CG1 VAL A 7 -6.719 -0.500 -0.003 1.00 0.00 C ATOM 98 CG2 VAL A 7 -4.920 1.052 -0.668 1.00 0.00 C ATOM 0 H VAL A 7 -3.364 -0.332 2.528 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.623 1.371 1.846 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.615 -0.902 0.121 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.803 -0.818 -1.042 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.984 -1.329 0.653 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.396 0.335 0.177 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.017 0.706 -1.697 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.581 1.903 -0.508 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.889 1.353 -0.482 1.00 0.00 H new ATOM 108 N HIS A 8 -6.768 -0.128 3.481 1.00 0.00 N ATOM 109 CA HIS A 8 -7.544 -0.996 4.347 1.00 0.00 C ATOM 110 C HIS A 8 -9.006 -0.958 3.947 1.00 0.00 C ATOM 111 O HIS A 8 -9.527 0.083 3.554 1.00 0.00 O ATOM 112 CB HIS A 8 -7.408 -0.605 5.828 1.00 0.00 C ATOM 113 CG HIS A 8 -6.597 0.624 6.067 1.00 0.00 C ATOM 114 ND1 HIS A 8 -6.975 1.613 6.947 1.00 0.00 N ATOM 115 CD2 HIS A 8 -5.422 1.020 5.537 1.00 0.00 C ATOM 116 CE1 HIS A 8 -6.068 2.571 6.944 1.00 0.00 C ATOM 117 NE2 HIS A 8 -5.114 2.237 6.095 1.00 0.00 N ATOM 0 H HIS A 8 -6.950 0.868 3.603 1.00 0.00 H new ATOM 0 HA HIS A 8 -7.151 -2.006 4.229 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -8.404 -0.456 6.245 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.956 -1.435 6.371 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -7.824 1.606 7.513 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.833 0.481 4.810 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -6.100 3.474 7.535 1.00 0.00 H new ATOM 126 N CYS A 9 -9.669 -2.093 4.056 1.00 0.00 N ATOM 127 CA CYS A 9 -11.075 -2.174 3.722 1.00 0.00 C ATOM 128 C CYS A 9 -11.863 -2.519 4.971 1.00 0.00 C ATOM 129 O CYS A 9 -12.257 -3.664 5.187 1.00 0.00 O ATOM 130 CB CYS A 9 -11.307 -3.193 2.619 1.00 0.00 C ATOM 131 SG CYS A 9 -12.383 -2.591 1.280 1.00 0.00 S ATOM 0 H CYS A 9 -9.256 -2.970 4.373 1.00 0.00 H new ATOM 0 HA CYS A 9 -11.417 -1.210 3.346 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.345 -3.484 2.197 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.749 -4.090 3.053 1.00 0.00 H new ATOM 136 N THR A 10 -12.059 -1.506 5.802 1.00 0.00 N ATOM 137 CA THR A 10 -12.764 -1.671 7.068 1.00 0.00 C ATOM 138 C THR A 10 -14.230 -1.288 6.963 1.00 0.00 C ATOM 139 O THR A 10 -14.655 -0.634 6.013 1.00 0.00 O ATOM 140 CB THR A 10 -12.097 -0.824 8.159 1.00 0.00 C ATOM 141 OG1 THR A 10 -12.565 0.512 8.108 1.00 0.00 O ATOM 142 CG2 THR A 10 -10.584 -0.774 8.059 1.00 0.00 C ATOM 0 H THR A 10 -11.738 -0.555 5.622 1.00 0.00 H new ATOM 0 HA THR A 10 -12.710 -2.728 7.328 1.00 0.00 H new ATOM 0 HB THR A 10 -12.364 -1.312 9.096 1.00 0.00 H new ATOM 0 HG1 THR A 10 -12.131 1.038 8.812 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.186 -0.156 8.864 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.180 -1.783 8.142 1.00 0.00 H new ATOM 0 HG23 THR A 10 -10.297 -0.347 7.098 1.00 0.00 H new ATOM 150 N LYS A 11 -14.983 -1.702 7.977 1.00 0.00 N ATOM 151 CA LYS A 11 -16.413 -1.428 8.074 1.00 0.00 C ATOM 152 C LYS A 11 -17.133 -1.536 6.728 1.00 0.00 C ATOM 153 O LYS A 11 -18.086 -0.804 6.460 1.00 0.00 O ATOM 154 CB LYS A 11 -16.612 -0.043 8.672 1.00 0.00 C ATOM 155 CG LYS A 11 -16.310 1.085 7.704 1.00 0.00 C ATOM 156 CD LYS A 11 -16.870 2.408 8.196 1.00 0.00 C ATOM 157 CE LYS A 11 -16.437 3.560 7.306 1.00 0.00 C ATOM 158 NZ LYS A 11 -14.986 3.491 6.972 1.00 0.00 N ATOM 0 H LYS A 11 -14.615 -2.241 8.761 1.00 0.00 H new ATOM 0 HA LYS A 11 -16.854 -2.188 8.719 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.642 0.051 9.016 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.972 0.061 9.549 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.232 1.172 7.571 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.734 0.850 6.727 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.958 2.356 8.223 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.534 2.589 9.217 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.022 3.548 6.386 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.650 4.505 7.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.635 4.444 6.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.460 3.110 7.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.848 2.870 6.149 1.00 0.00 H new ATOM 172 N SER A 12 -16.682 -2.468 5.901 1.00 0.00 N ATOM 173 CA SER A 12 -17.280 -2.702 4.587 1.00 0.00 C ATOM 174 C SER A 12 -16.918 -1.591 3.609 1.00 0.00 C ATOM 175 O SER A 12 -17.700 -1.246 2.723 1.00 0.00 O ATOM 176 CB SER A 12 -18.803 -2.825 4.700 1.00 0.00 C ATOM 177 OG SER A 12 -19.245 -4.109 4.295 1.00 0.00 O ATOM 0 H SER A 12 -15.896 -3.082 6.116 1.00 0.00 H new ATOM 0 HA SER A 12 -16.877 -3.640 4.204 1.00 0.00 H new ATOM 0 HB2 SER A 12 -19.110 -2.640 5.729 1.00 0.00 H new ATOM 0 HB3 SER A 12 -19.279 -2.062 4.083 1.00 0.00 H new ATOM 0 HG SER A 12 -20.220 -4.161 4.379 1.00 0.00 H new ATOM 183 N GLY A 13 -15.719 -1.043 3.769 1.00 0.00 N ATOM 184 CA GLY A 13 -15.267 0.017 2.889 1.00 0.00 C ATOM 185 C GLY A 13 -13.758 0.116 2.830 1.00 0.00 C ATOM 186 O GLY A 13 -13.079 -0.042 3.843 1.00 0.00 O ATOM 0 H GLY A 13 -15.053 -1.314 4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -15.656 -0.157 1.886 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -15.677 0.968 3.230 1.00 0.00 H new ATOM 190 N CYS A 14 -13.234 0.390 1.642 1.00 0.00 N ATOM 191 CA CYS A 14 -11.799 0.526 1.451 1.00 0.00 C ATOM 192 C CYS A 14 -11.370 1.968 1.626 1.00 0.00 C ATOM 193 O CYS A 14 -12.025 2.895 1.150 1.00 0.00 O ATOM 194 CB CYS A 14 -11.387 0.024 0.075 1.00 0.00 C ATOM 195 SG CYS A 14 -11.070 -1.769 -0.030 1.00 0.00 S ATOM 0 H CYS A 14 -13.785 0.523 0.794 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.301 -0.082 2.207 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.170 0.281 -0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.487 0.555 -0.234 1.00 0.00 H new ATOM 200 N SER A 15 -10.255 2.136 2.315 1.00 0.00 N ATOM 201 CA SER A 15 -9.706 3.459 2.576 1.00 0.00 C ATOM 202 C SER A 15 -8.190 3.432 2.485 1.00 0.00 C ATOM 203 O SER A 15 -7.583 2.362 2.438 1.00 0.00 O ATOM 204 CB SER A 15 -10.135 3.951 3.957 1.00 0.00 C ATOM 205 OG SER A 15 -9.644 3.098 4.976 1.00 0.00 O ATOM 0 H SER A 15 -9.708 1.369 2.707 1.00 0.00 H new ATOM 0 HA SER A 15 -10.092 4.145 1.822 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.766 4.964 4.117 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.223 3.996 4.009 1.00 0.00 H new ATOM 0 HG SER A 15 -9.930 3.435 5.851 1.00 0.00 H new ATOM 211 N VAL A 16 -7.583 4.611 2.446 1.00 0.00 N ATOM 212 CA VAL A 16 -6.136 4.711 2.351 1.00 0.00 C ATOM 213 C VAL A 16 -5.573 5.750 3.309 1.00 0.00 C ATOM 214 O VAL A 16 -5.978 6.911 3.291 1.00 0.00 O ATOM 215 CB VAL A 16 -5.686 5.086 0.926 1.00 0.00 C ATOM 216 CG1 VAL A 16 -4.180 5.214 0.864 1.00 0.00 C ATOM 217 CG2 VAL A 16 -6.145 4.063 -0.079 1.00 0.00 C ATOM 0 H VAL A 16 -8.069 5.507 2.479 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.753 3.725 2.615 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.142 6.045 0.678 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.879 5.479 -0.149 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.852 5.991 1.555 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.722 4.264 1.142 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.812 4.356 -1.075 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.723 3.090 0.173 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.233 4.001 -0.064 1.00 0.00 H new ATOM 227 N ASN A 17 -4.606 5.334 4.119 1.00 0.00 N ATOM 228 CA ASN A 17 -3.955 6.249 5.045 1.00 0.00 C ATOM 229 C ASN A 17 -3.050 7.194 4.259 1.00 0.00 C ATOM 230 O ASN A 17 -2.717 8.286 4.718 1.00 0.00 O ATOM 231 CB ASN A 17 -3.140 5.480 6.084 1.00 0.00 C ATOM 232 CG ASN A 17 -3.697 5.646 7.485 1.00 0.00 C ATOM 233 OD1 ASN A 17 -4.880 5.933 7.666 1.00 0.00 O ATOM 234 ND2 ASN A 17 -2.842 5.466 8.485 1.00 0.00 N ATOM 0 H ASN A 17 -4.258 4.376 4.153 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.716 6.824 5.573 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.127 4.422 5.823 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.107 5.826 6.062 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.158 5.565 9.450 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.870 5.229 8.288 1.00 0.00 H new ATOM 241 N TRP A 18 -2.662 6.748 3.066 1.00 0.00 N ATOM 242 CA TRP A 18 -1.811 7.526 2.176 1.00 0.00 C ATOM 243 C TRP A 18 -0.418 7.669 2.734 1.00 0.00 C ATOM 244 O TRP A 18 0.528 7.118 2.177 1.00 0.00 O ATOM 245 CB TRP A 18 -2.459 8.879 1.884 1.00 0.00 C ATOM 246 CG TRP A 18 -3.670 8.707 1.031 1.00 0.00 C ATOM 247 CD1 TRP A 18 -4.973 8.832 1.401 1.00 0.00 C ATOM 248 CD2 TRP A 18 -3.677 8.308 -0.333 1.00 0.00 C ATOM 249 NE1 TRP A 18 -5.790 8.545 0.338 1.00 0.00 N ATOM 250 CE2 TRP A 18 -5.012 8.224 -0.741 1.00 0.00 C ATOM 251 CE3 TRP A 18 -2.669 8.023 -1.247 1.00 0.00 C ATOM 252 CZ2 TRP A 18 -5.372 7.861 -2.032 1.00 0.00 C ATOM 253 CZ3 TRP A 18 -3.022 7.661 -2.531 1.00 0.00 C ATOM 254 CH2 TRP A 18 -4.366 7.585 -2.912 1.00 0.00 C ATOM 0 H TRP A 18 -2.930 5.838 2.692 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.710 6.992 1.231 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.733 9.367 2.820 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.743 9.530 1.382 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.313 9.115 2.386 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.810 8.567 0.350 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.630 8.084 -0.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -6.409 7.799 -2.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.250 7.433 -3.251 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.613 7.302 -3.925 1.00 0.00 H new ATOM 265 N GLY A 19 -0.277 8.373 3.841 1.00 0.00 N ATOM 266 CA GLY A 19 1.036 8.505 4.421 1.00 0.00 C ATOM 267 C GLY A 19 1.659 7.137 4.641 1.00 0.00 C ATOM 268 O GLY A 19 2.878 6.981 4.579 1.00 0.00 O ATOM 0 H GLY A 19 -1.031 8.846 4.340 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.672 9.100 3.765 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.969 9.038 5.370 1.00 0.00 H new ATOM 272 N GLU A 20 0.798 6.136 4.858 1.00 0.00 N ATOM 273 CA GLU A 20 1.242 4.757 5.044 1.00 0.00 C ATOM 274 C GLU A 20 1.638 4.170 3.699 1.00 0.00 C ATOM 275 O GLU A 20 2.638 3.465 3.577 1.00 0.00 O ATOM 276 CB GLU A 20 0.131 3.907 5.664 1.00 0.00 C ATOM 277 CG GLU A 20 0.296 3.689 7.159 1.00 0.00 C ATOM 278 CD GLU A 20 1.122 2.458 7.484 1.00 0.00 C ATOM 279 OE1 GLU A 20 1.643 1.823 6.542 1.00 0.00 O ATOM 280 OE2 GLU A 20 1.249 2.128 8.683 1.00 0.00 O ATOM 0 H GLU A 20 -0.213 6.260 4.909 1.00 0.00 H new ATOM 0 HA GLU A 20 2.098 4.754 5.719 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.829 4.388 5.479 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.104 2.939 5.165 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.770 4.566 7.600 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.688 3.593 7.619 1.00 0.00 H new ATOM 287 N ALA A 21 0.843 4.487 2.684 1.00 0.00 N ATOM 288 CA ALA A 21 1.101 4.021 1.336 1.00 0.00 C ATOM 289 C ALA A 21 2.320 4.732 0.789 1.00 0.00 C ATOM 290 O ALA A 21 3.181 4.132 0.149 1.00 0.00 O ATOM 291 CB ALA A 21 -0.093 4.317 0.461 1.00 0.00 C ATOM 0 H ALA A 21 0.010 5.069 2.775 1.00 0.00 H new ATOM 0 HA ALA A 21 1.279 2.946 1.348 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.103 3.966 -0.552 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.971 3.807 0.859 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.274 5.392 0.444 1.00 0.00 H new ATOM 297 N PHE A 22 2.392 6.021 1.090 1.00 0.00 N ATOM 298 CA PHE A 22 3.507 6.845 0.679 1.00 0.00 C ATOM 299 C PHE A 22 4.770 6.279 1.294 1.00 0.00 C ATOM 300 O PHE A 22 5.811 6.193 0.650 1.00 0.00 O ATOM 301 CB PHE A 22 3.278 8.286 1.144 1.00 0.00 C ATOM 302 CG PHE A 22 4.278 9.266 0.600 1.00 0.00 C ATOM 303 CD1 PHE A 22 5.567 9.310 1.099 1.00 0.00 C ATOM 304 CD2 PHE A 22 3.923 10.144 -0.413 1.00 0.00 C ATOM 305 CE1 PHE A 22 6.488 10.210 0.599 1.00 0.00 C ATOM 306 CE2 PHE A 22 4.840 11.047 -0.917 1.00 0.00 C ATOM 307 CZ PHE A 22 6.124 11.079 -0.411 1.00 0.00 C ATOM 0 H PHE A 22 1.679 6.518 1.624 1.00 0.00 H new ATOM 0 HA PHE A 22 3.602 6.848 -0.407 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.277 8.599 0.846 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.310 8.316 2.233 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.857 8.633 1.889 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.920 10.122 -0.812 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.492 10.234 0.997 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.552 11.727 -1.706 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.843 11.783 -0.804 1.00 0.00 H new ATOM 317 N SER A 23 4.645 5.851 2.545 1.00 0.00 N ATOM 318 CA SER A 23 5.760 5.240 3.257 1.00 0.00 C ATOM 319 C SER A 23 6.072 3.878 2.653 1.00 0.00 C ATOM 320 O SER A 23 7.206 3.412 2.701 1.00 0.00 O ATOM 321 CB SER A 23 5.449 5.098 4.750 1.00 0.00 C ATOM 322 OG SER A 23 4.458 4.112 4.978 1.00 0.00 O ATOM 0 H SER A 23 3.783 5.916 3.087 1.00 0.00 H new ATOM 0 HA SER A 23 6.631 5.888 3.155 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.359 4.834 5.290 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.110 6.055 5.146 1.00 0.00 H new ATOM 0 HG SER A 23 3.913 4.003 4.171 1.00 0.00 H new ATOM 328 N ALA A 24 5.050 3.249 2.076 1.00 0.00 N ATOM 329 CA ALA A 24 5.208 1.943 1.451 1.00 0.00 C ATOM 330 C ALA A 24 5.920 2.084 0.113 1.00 0.00 C ATOM 331 O ALA A 24 6.919 1.412 -0.151 1.00 0.00 O ATOM 332 CB ALA A 24 3.850 1.284 1.261 1.00 0.00 C ATOM 0 H ALA A 24 4.103 3.626 2.030 1.00 0.00 H new ATOM 0 HA ALA A 24 5.813 1.312 2.103 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.981 0.308 0.793 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.367 1.159 2.230 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.227 1.911 0.623 1.00 0.00 H new ATOM 338 N GLY A 25 5.403 2.974 -0.725 1.00 0.00 N ATOM 339 CA GLY A 25 6.001 3.200 -2.022 1.00 0.00 C ATOM 340 C GLY A 25 7.420 3.721 -1.922 1.00 0.00 C ATOM 341 O GLY A 25 8.294 3.288 -2.665 1.00 0.00 O ATOM 0 H GLY A 25 4.580 3.543 -0.527 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.998 2.268 -2.587 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.394 3.913 -2.580 1.00 0.00 H new ATOM 345 N VAL A 26 7.649 4.658 -1.001 1.00 0.00 N ATOM 346 CA VAL A 26 8.977 5.243 -0.821 1.00 0.00 C ATOM 347 C VAL A 26 9.987 4.203 -0.369 1.00 0.00 C ATOM 348 O VAL A 26 11.137 4.237 -0.786 1.00 0.00 O ATOM 349 CB VAL A 26 8.964 6.388 0.215 1.00 0.00 C ATOM 350 CG1 VAL A 26 10.351 6.990 0.372 1.00 0.00 C ATOM 351 CG2 VAL A 26 7.962 7.458 -0.174 1.00 0.00 C ATOM 0 H VAL A 26 6.936 5.026 -0.371 1.00 0.00 H new ATOM 0 HA VAL A 26 9.267 5.638 -1.795 1.00 0.00 H new ATOM 0 HB VAL A 26 8.661 5.969 1.175 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.317 7.795 1.107 1.00 0.00 H new ATOM 0 HG12 VAL A 26 11.046 6.220 0.708 1.00 0.00 H new ATOM 0 HG13 VAL A 26 10.686 7.387 -0.586 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.971 8.253 0.571 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.229 7.869 -1.147 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.965 7.021 -0.226 1.00 0.00 H new ATOM 361 N HIS A 27 9.570 3.272 0.473 1.00 0.00 N ATOM 362 CA HIS A 27 10.489 2.243 0.935 1.00 0.00 C ATOM 363 C HIS A 27 10.971 1.441 -0.263 1.00 0.00 C ATOM 364 O HIS A 27 12.132 1.055 -0.340 1.00 0.00 O ATOM 365 CB HIS A 27 9.819 1.334 1.966 1.00 0.00 C ATOM 366 CG HIS A 27 9.471 2.045 3.228 1.00 0.00 C ATOM 367 ND1 HIS A 27 9.606 3.404 3.368 1.00 0.00 N ATOM 368 CD2 HIS A 27 8.982 1.590 4.405 1.00 0.00 C ATOM 369 CE1 HIS A 27 9.216 3.760 4.573 1.00 0.00 C ATOM 370 NE2 HIS A 27 8.832 2.680 5.226 1.00 0.00 N ATOM 0 H HIS A 27 8.622 3.206 0.845 1.00 0.00 H new ATOM 0 HA HIS A 27 11.342 2.713 1.424 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.914 0.908 1.533 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.484 0.502 2.196 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.753 0.564 4.652 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.211 4.767 4.962 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.481 2.658 6.184 1.00 0.00 H new ATOM 379 N ARG A 28 10.068 1.227 -1.211 1.00 0.00 N ATOM 380 CA ARG A 28 10.396 0.500 -2.429 1.00 0.00 C ATOM 381 C ARG A 28 11.341 1.315 -3.318 1.00 0.00 C ATOM 382 O ARG A 28 12.364 0.807 -3.778 1.00 0.00 O ATOM 383 CB ARG A 28 9.118 0.154 -3.195 1.00 0.00 C ATOM 384 CG ARG A 28 8.526 -1.191 -2.810 1.00 0.00 C ATOM 385 CD ARG A 28 9.164 -2.328 -3.591 1.00 0.00 C ATOM 386 NE ARG A 28 8.216 -2.967 -4.500 1.00 0.00 N ATOM 387 CZ ARG A 28 7.327 -3.882 -4.122 1.00 0.00 C ATOM 388 NH1 ARG A 28 7.258 -4.267 -2.854 1.00 0.00 N ATOM 389 NH2 ARG A 28 6.502 -4.411 -5.014 1.00 0.00 N ATOM 0 H ARG A 28 9.101 1.547 -1.159 1.00 0.00 H new ATOM 0 HA ARG A 28 10.905 -0.422 -2.149 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.376 0.933 -3.018 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.333 0.155 -4.264 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.667 -1.359 -1.742 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.451 -1.182 -2.992 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.011 -1.946 -4.161 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.556 -3.070 -2.896 1.00 0.00 H new ATOM 0 HE ARG A 28 8.237 -2.696 -5.483 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.889 -3.861 -2.163 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.574 -4.969 -2.571 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.549 -4.117 -5.989 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.820 -5.113 -4.725 1.00 0.00 H new ATOM 403 N LEU A 29 10.987 2.578 -3.560 1.00 0.00 N ATOM 404 CA LEU A 29 11.801 3.456 -4.401 1.00 0.00 C ATOM 405 C LEU A 29 13.093 3.860 -3.705 1.00 0.00 C ATOM 406 O LEU A 29 14.181 3.781 -4.274 1.00 0.00 O ATOM 407 CB LEU A 29 11.022 4.717 -4.784 1.00 0.00 C ATOM 408 CG LEU A 29 9.520 4.526 -4.975 1.00 0.00 C ATOM 409 CD1 LEU A 29 8.891 5.801 -5.507 1.00 0.00 C ATOM 410 CD2 LEU A 29 9.241 3.356 -5.904 1.00 0.00 C ATOM 0 H LEU A 29 10.144 3.015 -3.187 1.00 0.00 H new ATOM 0 HA LEU A 29 12.050 2.893 -5.301 1.00 0.00 H new ATOM 0 HB2 LEU A 29 11.180 5.470 -4.012 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.441 5.116 -5.708 1.00 0.00 H new ATOM 0 HG LEU A 29 9.073 4.300 -4.007 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.819 5.651 -5.639 1.00 0.00 H new ATOM 0 HD12 LEU A 29 9.059 6.613 -4.799 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.342 6.057 -6.466 1.00 0.00 H new ATOM 0 HD21 LEU A 29 8.164 3.237 -6.026 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.698 3.546 -6.875 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.660 2.445 -5.477 1.00 0.00 H new ATOM 422 N ALA A 30 12.939 4.329 -2.482 1.00 0.00 N ATOM 423 CA ALA A 30 14.054 4.807 -1.673 1.00 0.00 C ATOM 424 C ALA A 30 14.988 3.688 -1.208 1.00 0.00 C ATOM 425 O ALA A 30 16.034 3.967 -0.622 1.00 0.00 O ATOM 426 CB ALA A 30 13.513 5.565 -0.474 1.00 0.00 C ATOM 0 H ALA A 30 12.034 4.391 -2.015 1.00 0.00 H new ATOM 0 HA ALA A 30 14.652 5.463 -2.305 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.343 5.924 0.134 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.920 6.413 -0.817 1.00 0.00 H new ATOM 0 HB3 ALA A 30 12.886 4.902 0.123 1.00 0.00 H new ATOM 432 N ASN A 31 14.632 2.431 -1.460 1.00 0.00 N ATOM 433 CA ASN A 31 15.490 1.321 -1.047 1.00 0.00 C ATOM 434 C ASN A 31 16.627 1.119 -2.044 1.00 0.00 C ATOM 435 O ASN A 31 17.677 0.576 -1.698 1.00 0.00 O ATOM 436 CB ASN A 31 14.691 0.023 -0.888 1.00 0.00 C ATOM 437 CG ASN A 31 15.574 -1.163 -0.540 1.00 0.00 C ATOM 438 OD1 ASN A 31 16.510 -1.042 0.250 1.00 0.00 O ATOM 439 ND2 ASN A 31 15.279 -2.316 -1.128 1.00 0.00 N ATOM 0 H ASN A 31 13.774 2.157 -1.938 1.00 0.00 H new ATOM 0 HA ASN A 31 15.913 1.578 -0.076 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.941 0.155 -0.108 1.00 0.00 H new ATOM 0 HB3 ASN A 31 14.155 -0.186 -1.814 1.00 0.00 H new ATOM 0 HD21 ASN A 31 15.837 -3.146 -0.931 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.494 -2.371 -1.777 1.00 0.00 H new ATOM 446 N GLY A 32 16.417 1.562 -3.280 1.00 0.00 N ATOM 447 CA GLY A 32 17.440 1.423 -4.297 1.00 0.00 C ATOM 448 C GLY A 32 18.646 2.298 -4.019 1.00 0.00 C ATOM 449 O GLY A 32 19.739 1.796 -3.753 1.00 0.00 O ATOM 0 H GLY A 32 15.558 2.014 -3.594 1.00 0.00 H new ATOM 0 HA2 GLY A 32 17.755 0.381 -4.353 1.00 0.00 H new ATOM 0 HA3 GLY A 32 17.021 1.683 -5.269 1.00 0.00 H new ATOM 453 N GLY A 33 18.445 3.610 -4.074 1.00 0.00 N ATOM 454 CA GLY A 33 19.532 4.538 -3.820 1.00 0.00 C ATOM 455 C GLY A 33 19.212 5.945 -4.284 1.00 0.00 C ATOM 456 O GLY A 33 18.778 6.783 -3.494 1.00 0.00 O ATOM 0 H GLY A 33 17.549 4.048 -4.290 1.00 0.00 H new ATOM 0 HA2 GLY A 33 19.752 4.552 -2.753 1.00 0.00 H new ATOM 0 HA3 GLY A 33 20.431 4.187 -4.326 1.00 0.00 H new ATOM 460 N ASN A 34 19.430 6.204 -5.568 1.00 0.00 N ATOM 461 CA ASN A 34 19.164 7.520 -6.139 1.00 0.00 C ATOM 462 C ASN A 34 18.824 7.414 -7.624 1.00 0.00 C ATOM 463 O ASN A 34 17.912 8.083 -8.109 1.00 0.00 O ATOM 464 CB ASN A 34 20.373 8.436 -5.944 1.00 0.00 C ATOM 465 CG ASN A 34 21.639 7.860 -6.547 1.00 0.00 C ATOM 466 OD1 ASN A 34 21.863 7.953 -7.754 1.00 0.00 O ATOM 467 ND2 ASN A 34 22.476 7.261 -5.707 1.00 0.00 N ATOM 0 H ASN A 34 19.790 5.520 -6.234 1.00 0.00 H new ATOM 0 HA ASN A 34 18.305 7.946 -5.620 1.00 0.00 H new ATOM 0 HB2 ASN A 34 20.167 9.406 -6.397 1.00 0.00 H new ATOM 0 HB3 ASN A 34 20.527 8.608 -4.879 1.00 0.00 H new ATOM 0 HD21 ASN A 34 23.345 6.855 -6.055 1.00 0.00 H new ATOM 0 HD22 ASN A 34 22.250 7.207 -4.714 1.00 0.00 H new ATOM 474 N GLY A 35 19.567 6.577 -8.340 1.00 0.00 N ATOM 475 CA GLY A 35 19.327 6.403 -9.762 1.00 0.00 C ATOM 476 C GLY A 35 19.961 5.138 -10.308 1.00 0.00 C ATOM 477 O GLY A 35 20.962 5.197 -11.021 1.00 0.00 O ATOM 0 H GLY A 35 20.331 6.016 -7.962 1.00 0.00 H new ATOM 0 HA2 GLY A 35 18.253 6.375 -9.945 1.00 0.00 H new ATOM 0 HA3 GLY A 35 19.720 7.265 -10.302 1.00 0.00 H new ATOM 481 N PHE A 36 19.373 3.992 -9.974 1.00 0.00 N ATOM 482 CA PHE A 36 19.878 2.700 -10.435 1.00 0.00 C ATOM 483 C PHE A 36 18.797 1.628 -10.314 1.00 0.00 C ATOM 484 O PHE A 36 18.880 0.742 -9.464 1.00 0.00 O ATOM 485 CB PHE A 36 21.109 2.282 -9.624 1.00 0.00 C ATOM 486 CG PHE A 36 22.286 3.201 -9.786 1.00 0.00 C ATOM 487 CD1 PHE A 36 23.067 3.157 -10.930 1.00 0.00 C ATOM 488 CD2 PHE A 36 22.609 4.112 -8.793 1.00 0.00 C ATOM 489 CE1 PHE A 36 24.148 4.005 -11.079 1.00 0.00 C ATOM 490 CE2 PHE A 36 23.689 4.962 -8.938 1.00 0.00 C ATOM 491 CZ PHE A 36 24.459 4.908 -10.083 1.00 0.00 C ATOM 0 H PHE A 36 18.543 3.931 -9.384 1.00 0.00 H new ATOM 0 HA PHE A 36 20.161 2.803 -11.482 1.00 0.00 H new ATOM 0 HB2 PHE A 36 20.839 2.237 -8.569 1.00 0.00 H new ATOM 0 HB3 PHE A 36 21.403 1.275 -9.921 1.00 0.00 H new ATOM 0 HD1 PHE A 36 22.828 2.453 -11.713 1.00 0.00 H new ATOM 0 HD2 PHE A 36 22.010 4.158 -7.896 1.00 0.00 H new ATOM 0 HE1 PHE A 36 24.749 3.961 -11.975 1.00 0.00 H new ATOM 0 HE2 PHE A 36 23.930 5.668 -8.157 1.00 0.00 H new ATOM 0 HZ PHE A 36 25.303 5.571 -10.199 1.00 0.00 H new ATOM 501 N TRP A 37 17.783 1.718 -11.169 1.00 0.00 N ATOM 502 CA TRP A 37 16.686 0.755 -11.158 1.00 0.00 C ATOM 503 C TRP A 37 15.871 0.846 -12.444 1.00 0.00 C ATOM 504 O TRP A 37 14.909 0.063 -12.591 1.00 0.00 O ATOM 505 CB TRP A 37 15.785 0.993 -9.944 1.00 0.00 C ATOM 506 CG TRP A 37 14.740 -0.063 -9.756 1.00 0.00 C ATOM 507 CD1 TRP A 37 14.890 -1.407 -9.943 1.00 0.00 C ATOM 508 CD2 TRP A 37 13.384 0.138 -9.343 1.00 0.00 C ATOM 509 NE1 TRP A 37 13.709 -2.054 -9.672 1.00 0.00 N ATOM 510 CE2 TRP A 37 12.769 -1.128 -9.301 1.00 0.00 C ATOM 511 CE3 TRP A 37 12.629 1.264 -9.005 1.00 0.00 C ATOM 512 CZ2 TRP A 37 11.437 -1.297 -8.934 1.00 0.00 C ATOM 513 CZ3 TRP A 37 11.307 1.095 -8.640 1.00 0.00 C ATOM 514 CH2 TRP A 37 10.722 -0.177 -8.607 1.00 0.00 C ATOM 515 OXT TRP A 37 16.201 1.700 -13.294 1.00 0.00 O ATOM 0 H TRP A 37 17.698 2.447 -11.878 1.00 0.00 H new ATOM 0 HA TRP A 37 17.111 -0.246 -11.092 1.00 0.00 H new ATOM 0 HB2 TRP A 37 16.403 1.044 -9.048 1.00 0.00 H new ATOM 0 HB3 TRP A 37 15.296 1.961 -10.049 1.00 0.00 H new ATOM 0 HD1 TRP A 37 15.803 -1.890 -10.258 1.00 0.00 H new ATOM 0 HE1 TRP A 37 13.556 -3.060 -9.736 1.00 0.00 H new ATOM 0 HE3 TRP A 37 13.071 2.249 -9.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 10.984 -2.277 -8.908 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 10.715 1.959 -8.376 1.00 0.00 H new ATOM 0 HH2 TRP A 37 9.686 -0.276 -8.318 1.00 0.00 H new TER 526 TRP A 37