USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 264 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 Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= -0.617 USER MOD Single : B 5 THR OG1 : rot -24:sc= 0.0531 USER MOD Single : B 6 TYR OH : rot 30:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -5.36! C(o=-5.4!,f=-16!) USER MOD Single : B 14 THR OG1 : rot 96:sc= 0.857 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.769 2.693 -9.486 1.00 1.35 N ATOM 11 CA ILE A 2 1.440 1.597 -8.779 1.00 1.24 C ATOM 12 C ILE A 2 1.222 1.763 -7.273 1.00 1.39 C ATOM 13 O ILE A 2 1.728 1.011 -6.463 1.00 1.43 O ATOM 14 CB ILE A 2 2.914 1.731 -9.182 1.00 1.17 C ATOM 15 CG1 ILE A 2 3.858 1.012 -8.238 1.00 1.27 C ATOM 16 CG2 ILE A 2 3.266 3.223 -9.161 1.00 1.41 C ATOM 17 CD1 ILE A 2 3.507 -0.479 -8.124 1.00 2.88 C ATOM 0 HA ILE A 2 1.061 0.606 -9.030 1.00 1.24 H new ATOM 0 HB ILE A 2 3.033 1.280 -10.167 1.00 1.17 H new ATOM 0 HG12 ILE A 2 4.883 1.120 -8.593 1.00 1.27 H new ATOM 0 HG13 ILE A 2 3.812 1.475 -7.252 1.00 1.27 H new ATOM 0 HG21 ILE A 2 4.310 3.354 -9.444 1.00 1.41 H new ATOM 0 HG22 ILE A 2 2.629 3.757 -9.866 1.00 1.41 H new ATOM 0 HG23 ILE A 2 3.109 3.620 -8.158 1.00 1.41 H new ATOM 0 HD11 ILE A 2 4.203 -0.965 -7.440 1.00 2.88 H new ATOM 0 HD12 ILE A 2 2.491 -0.586 -7.745 1.00 2.88 H new ATOM 0 HD13 ILE A 2 3.578 -0.946 -9.106 1.00 2.88 H new ATOM 29 N VAL A 3 0.435 2.753 -6.943 1.00 1.50 N ATOM 30 CA VAL A 3 0.132 3.033 -5.517 1.00 1.62 C ATOM 31 C VAL A 3 -0.769 1.951 -4.919 1.00 1.94 C ATOM 32 O VAL A 3 -0.455 1.376 -3.896 1.00 2.05 O ATOM 33 CB VAL A 3 -0.598 4.389 -5.458 1.00 1.66 C ATOM 34 CG1 VAL A 3 -1.386 4.596 -6.754 1.00 1.75 C ATOM 35 CG2 VAL A 3 -1.567 4.424 -4.268 1.00 1.83 C ATOM 0 H VAL A 3 -0.012 3.382 -7.609 1.00 1.50 H new ATOM 0 HA VAL A 3 1.059 3.050 -4.943 1.00 1.62 H new ATOM 0 HB VAL A 3 0.140 5.182 -5.338 1.00 1.66 H new ATOM 0 HG11 VAL A 3 -1.904 5.554 -6.716 1.00 1.75 H new ATOM 0 HG12 VAL A 3 -0.701 4.587 -7.602 1.00 1.75 H new ATOM 0 HG13 VAL A 3 -2.115 3.794 -6.869 1.00 1.75 H new ATOM 0 HG21 VAL A 3 -2.075 5.388 -4.240 1.00 1.83 H new ATOM 0 HG22 VAL A 3 -2.304 3.629 -4.376 1.00 1.83 H new ATOM 0 HG23 VAL A 3 -1.011 4.280 -3.342 1.00 1.83 H new ATOM 45 N ASP A 4 -1.872 1.692 -5.562 1.00 2.10 N ATOM 46 CA ASP A 4 -2.793 0.656 -5.036 1.00 2.38 C ATOM 47 C ASP A 4 -2.211 -0.724 -5.201 1.00 2.33 C ATOM 48 O ASP A 4 -2.887 -1.705 -4.997 1.00 2.57 O ATOM 49 CB ASP A 4 -4.118 0.741 -5.803 1.00 2.58 C ATOM 50 CG ASP A 4 -5.037 1.762 -5.129 1.00 4.26 C ATOM 51 OD1 ASP A 4 -4.547 2.852 -4.884 1.00 4.84 O ATOM 52 OD2 ASP A 4 -6.178 1.396 -4.902 1.00 5.50 O ATOM 0 H ASP A 4 -2.172 2.150 -6.422 1.00 2.10 H new ATOM 0 HA ASP A 4 -2.951 0.834 -3.972 1.00 2.38 H new ATOM 0 HB2 ASP A 4 -3.933 1.030 -6.837 1.00 2.58 H new ATOM 0 HB3 ASP A 4 -4.599 -0.237 -5.827 1.00 2.58 H new ATOM 57 N GLU A 5 -0.977 -0.775 -5.593 1.00 2.02 N ATOM 58 CA GLU A 5 -0.352 -2.103 -5.761 1.00 1.98 C ATOM 59 C GLU A 5 0.622 -2.335 -4.619 1.00 1.99 C ATOM 60 O GLU A 5 0.713 -3.428 -4.112 1.00 2.12 O ATOM 61 CB GLU A 5 0.384 -2.167 -7.105 1.00 1.71 C ATOM 62 CG GLU A 5 -0.180 -3.340 -7.912 1.00 0.89 C ATOM 63 CD GLU A 5 0.074 -4.649 -7.159 1.00 3.13 C ATOM 64 OE1 GLU A 5 1.175 -5.150 -7.301 1.00 4.14 O ATOM 65 OE2 GLU A 5 -0.852 -5.074 -6.487 1.00 4.71 O ATOM 0 H GLU A 5 -0.384 0.029 -5.801 1.00 2.02 H new ATOM 0 HA GLU A 5 -1.119 -2.877 -5.749 1.00 1.98 H new ATOM 0 HB2 GLU A 5 0.255 -1.233 -7.653 1.00 1.71 H new ATOM 0 HB3 GLU A 5 1.454 -2.297 -6.945 1.00 1.71 H new ATOM 0 HG2 GLU A 5 -1.249 -3.203 -8.074 1.00 0.89 H new ATOM 0 HG3 GLU A 5 0.289 -3.377 -8.895 1.00 0.89 H new ATOM 72 N CYS A 6 1.344 -1.304 -4.244 1.00 1.88 N ATOM 73 CA CYS A 6 2.319 -1.467 -3.118 1.00 1.95 C ATOM 74 C CYS A 6 1.703 -1.024 -1.797 1.00 2.18 C ATOM 75 O CYS A 6 1.974 -1.599 -0.763 1.00 2.36 O ATOM 76 CB CYS A 6 3.589 -0.657 -3.370 1.00 1.77 C ATOM 77 SG CYS A 6 5.153 -1.571 -3.321 1.00 2.95 S ATOM 0 H CYS A 6 1.302 -0.374 -4.660 1.00 1.88 H new ATOM 0 HA CYS A 6 2.573 -2.525 -3.062 1.00 1.95 H new ATOM 0 HB2 CYS A 6 3.502 -0.181 -4.347 1.00 1.77 H new ATOM 0 HB3 CYS A 6 3.637 0.142 -2.630 1.00 1.77 H new ATOM 82 N CYS A 7 0.882 -0.009 -1.846 1.00 2.22 N ATOM 83 CA CYS A 7 0.251 0.461 -0.584 1.00 2.48 C ATOM 84 C CYS A 7 -0.648 -0.644 -0.065 1.00 2.80 C ATOM 85 O CYS A 7 -0.592 -1.033 1.085 1.00 3.02 O ATOM 86 CB CYS A 7 -0.626 1.687 -0.898 1.00 2.46 C ATOM 87 SG CYS A 7 -0.934 2.895 0.424 1.00 2.76 S ATOM 0 H CYS A 7 0.626 0.505 -2.689 1.00 2.22 H new ATOM 0 HA CYS A 7 1.014 0.718 0.150 1.00 2.48 H new ATOM 0 HB2 CYS A 7 -0.167 2.218 -1.732 1.00 2.46 H new ATOM 0 HB3 CYS A 7 -1.593 1.323 -1.246 1.00 2.46 H new ATOM 92 N LEU A 8 -1.466 -1.112 -0.954 1.00 2.81 N ATOM 93 CA LEU A 8 -2.416 -2.189 -0.639 1.00 3.10 C ATOM 94 C LEU A 8 -1.726 -3.550 -0.355 1.00 3.20 C ATOM 95 O LEU A 8 -2.118 -4.248 0.558 1.00 3.28 O ATOM 96 CB LEU A 8 -3.294 -2.241 -1.896 1.00 3.07 C ATOM 97 CG LEU A 8 -4.658 -1.592 -1.627 1.00 3.27 C ATOM 98 CD1 LEU A 8 -5.129 -0.892 -2.896 1.00 3.15 C ATOM 99 CD2 LEU A 8 -5.662 -2.676 -1.246 1.00 3.54 C ATOM 0 H LEU A 8 -1.513 -0.778 -1.917 1.00 2.81 H new ATOM 0 HA LEU A 8 -2.974 -1.997 0.277 1.00 3.10 H new ATOM 0 HB2 LEU A 8 -2.795 -1.725 -2.717 1.00 3.07 H new ATOM 0 HB3 LEU A 8 -3.433 -3.276 -2.207 1.00 3.07 H new ATOM 0 HG LEU A 8 -4.574 -0.870 -0.815 1.00 3.27 H new ATOM 0 HD11 LEU A 8 -6.098 -0.427 -2.717 1.00 3.15 H new ATOM 0 HD12 LEU A 8 -4.406 -0.127 -3.179 1.00 3.15 H new ATOM 0 HD13 LEU A 8 -5.220 -1.621 -3.701 1.00 3.15 H new ATOM 0 HD21 LEU A 8 -6.633 -2.221 -1.054 1.00 3.54 H new ATOM 0 HD22 LEU A 8 -5.752 -3.392 -2.063 1.00 3.54 H new ATOM 0 HD23 LEU A 8 -5.319 -3.191 -0.349 1.00 3.54 H new ATOM 111 N ARG A 9 -0.718 -3.908 -1.122 1.00 3.24 N ATOM 112 CA ARG A 9 -0.025 -5.217 -0.875 1.00 3.37 C ATOM 113 C ARG A 9 1.374 -5.237 -1.510 1.00 2.94 C ATOM 114 O ARG A 9 1.666 -4.430 -2.343 1.00 2.49 O ATOM 115 CB ARG A 9 -0.863 -6.328 -1.521 1.00 3.52 C ATOM 116 CG ARG A 9 -1.859 -5.753 -2.524 1.00 3.43 C ATOM 117 CD ARG A 9 -2.326 -6.881 -3.441 1.00 3.58 C ATOM 118 NE ARG A 9 -2.739 -8.042 -2.602 1.00 4.17 N ATOM 119 CZ ARG A 9 -3.589 -8.906 -3.081 1.00 4.27 C ATOM 120 NH1 ARG A 9 -3.223 -9.662 -4.079 1.00 3.12 N ATOM 121 NH2 ARG A 9 -4.776 -8.986 -2.545 1.00 5.75 N ATOM 0 H ARG A 9 -0.350 -3.358 -1.898 1.00 3.24 H new ATOM 0 HA ARG A 9 0.080 -5.362 0.200 1.00 3.37 H new ATOM 0 HB2 ARG A 9 -0.206 -7.038 -2.023 1.00 3.52 H new ATOM 0 HB3 ARG A 9 -1.398 -6.880 -0.748 1.00 3.52 H new ATOM 0 HG2 ARG A 9 -2.709 -5.311 -2.004 1.00 3.43 H new ATOM 0 HG3 ARG A 9 -1.394 -4.958 -3.107 1.00 3.43 H new ATOM 0 HD2 ARG A 9 -3.160 -6.545 -4.058 1.00 3.58 H new ATOM 0 HD3 ARG A 9 -1.524 -7.172 -4.120 1.00 3.58 H new ATOM 0 HE ARG A 9 -2.360 -8.159 -1.662 1.00 4.17 H new ATOM 0 HH11 ARG A 9 -2.286 -9.571 -4.471 1.00 3.12 H new ATOM 0 HH12 ARG A 9 -3.874 -10.344 -4.468 1.00 3.12 H new ATOM 0 HH21 ARG A 9 -5.025 -8.378 -1.765 1.00 5.75 H new ATOM 0 HH22 ARG A 9 -5.455 -9.656 -2.906 1.00 5.75 H new ATOM 135 N PRO A 10 2.225 -6.160 -1.098 1.00 3.15 N ATOM 136 CA PRO A 10 3.591 -6.264 -1.646 1.00 2.88 C ATOM 137 C PRO A 10 3.690 -5.867 -3.122 1.00 2.36 C ATOM 138 O PRO A 10 2.726 -5.884 -3.861 1.00 2.23 O ATOM 139 CB PRO A 10 3.934 -7.749 -1.448 1.00 3.04 C ATOM 140 CG PRO A 10 2.950 -8.305 -0.381 1.00 3.54 C ATOM 141 CD PRO A 10 1.926 -7.191 -0.077 1.00 3.72 C ATOM 0 HA PRO A 10 4.277 -5.579 -1.148 1.00 2.88 H new ATOM 0 HB2 PRO A 10 3.835 -8.296 -2.386 1.00 3.04 H new ATOM 0 HB3 PRO A 10 4.966 -7.866 -1.118 1.00 3.04 H new ATOM 0 HG2 PRO A 10 2.447 -9.199 -0.750 1.00 3.54 H new ATOM 0 HG3 PRO A 10 3.486 -8.592 0.524 1.00 3.54 H new ATOM 0 HD2 PRO A 10 0.901 -7.554 -0.161 1.00 3.72 H new ATOM 0 HD3 PRO A 10 2.045 -6.801 0.934 1.00 3.72 H new ATOM 149 N CYS A 11 4.897 -5.545 -3.502 1.00 2.17 N ATOM 150 CA CYS A 11 5.212 -5.127 -4.873 1.00 1.73 C ATOM 151 C CYS A 11 6.711 -4.879 -4.889 1.00 1.81 C ATOM 152 O CYS A 11 7.241 -4.138 -5.693 1.00 1.57 O ATOM 153 CB CYS A 11 4.462 -3.836 -5.238 1.00 1.34 C ATOM 154 SG CYS A 11 5.382 -2.273 -5.200 1.00 1.41 S ATOM 0 H CYS A 11 5.704 -5.560 -2.879 1.00 2.17 H new ATOM 0 HA CYS A 11 4.912 -5.885 -5.597 1.00 1.73 H new ATOM 0 HB2 CYS A 11 4.055 -3.959 -6.242 1.00 1.34 H new ATOM 0 HB3 CYS A 11 3.614 -3.740 -4.560 1.00 1.34 H new ATOM 159 N SER A 12 7.358 -5.512 -3.953 1.00 2.24 N ATOM 160 CA SER A 12 8.832 -5.369 -3.840 1.00 2.46 C ATOM 161 C SER A 12 9.509 -5.437 -5.207 1.00 2.32 C ATOM 162 O SER A 12 8.992 -6.039 -6.127 1.00 2.17 O ATOM 163 CB SER A 12 9.343 -6.529 -2.984 1.00 2.89 C ATOM 164 OG SER A 12 9.223 -6.055 -1.651 1.00 1.79 O ATOM 0 H SER A 12 6.927 -6.124 -3.260 1.00 2.24 H new ATOM 0 HA SER A 12 9.064 -4.401 -3.397 1.00 2.46 H new ATOM 0 HB2 SER A 12 8.752 -7.431 -3.141 1.00 2.89 H new ATOM 0 HB3 SER A 12 10.376 -6.779 -3.227 1.00 2.89 H new ATOM 0 HG SER A 12 9.532 -6.746 -1.029 1.00 1.79 H new ATOM 170 N VAL A 13 10.653 -4.797 -5.289 1.00 2.42 N ATOM 171 CA VAL A 13 11.451 -4.758 -6.545 1.00 2.38 C ATOM 172 C VAL A 13 11.110 -5.848 -7.534 1.00 2.24 C ATOM 173 O VAL A 13 10.828 -5.557 -8.666 1.00 2.02 O ATOM 174 CB VAL A 13 12.932 -4.854 -6.110 1.00 2.74 C ATOM 175 CG1 VAL A 13 13.473 -6.290 -6.200 1.00 2.96 C ATOM 176 CG2 VAL A 13 13.761 -3.965 -7.012 1.00 2.77 C ATOM 0 H VAL A 13 11.073 -4.288 -4.512 1.00 2.42 H new ATOM 0 HA VAL A 13 11.228 -3.835 -7.081 1.00 2.38 H new ATOM 0 HB VAL A 13 12.997 -4.537 -5.069 1.00 2.74 H new ATOM 0 HG11 VAL A 13 14.516 -6.306 -5.884 1.00 2.96 H new ATOM 0 HG12 VAL A 13 12.887 -6.941 -5.551 1.00 2.96 H new ATOM 0 HG13 VAL A 13 13.400 -6.643 -7.229 1.00 2.96 H new ATOM 0 HG21 VAL A 13 14.809 -4.023 -6.717 1.00 2.77 H new ATOM 0 HG22 VAL A 13 13.656 -4.296 -8.045 1.00 2.77 H new ATOM 0 HG23 VAL A 13 13.416 -2.935 -6.925 1.00 2.77 H new ATOM 186 N ASP A 14 11.071 -7.058 -7.107 1.00 2.37 N ATOM 187 CA ASP A 14 10.744 -8.123 -8.086 1.00 2.24 C ATOM 188 C ASP A 14 9.350 -7.944 -8.681 1.00 1.87 C ATOM 189 O ASP A 14 8.845 -8.820 -9.355 1.00 1.76 O ATOM 190 CB ASP A 14 10.826 -9.482 -7.388 1.00 2.45 C ATOM 191 CG ASP A 14 11.914 -10.332 -8.053 1.00 2.67 C ATOM 192 OD1 ASP A 14 13.068 -9.984 -7.865 1.00 3.46 O ATOM 193 OD2 ASP A 14 11.529 -11.285 -8.712 1.00 2.09 O ATOM 0 H ASP A 14 11.245 -7.362 -6.149 1.00 2.37 H new ATOM 0 HA ASP A 14 11.463 -8.064 -8.903 1.00 2.24 H new ATOM 0 HB2 ASP A 14 11.051 -9.347 -6.330 1.00 2.45 H new ATOM 0 HB3 ASP A 14 9.864 -9.992 -7.447 1.00 2.45 H new ATOM 198 N VAL A 15 8.761 -6.811 -8.424 1.00 1.71 N ATOM 199 CA VAL A 15 7.397 -6.538 -8.960 1.00 1.36 C ATOM 200 C VAL A 15 7.378 -5.145 -9.588 1.00 1.15 C ATOM 201 O VAL A 15 6.595 -4.869 -10.476 1.00 0.85 O ATOM 202 CB VAL A 15 6.364 -6.564 -7.825 1.00 1.44 C ATOM 203 CG1 VAL A 15 4.980 -6.318 -8.422 1.00 1.17 C ATOM 204 CG2 VAL A 15 6.364 -7.914 -7.098 1.00 1.73 C ATOM 0 H VAL A 15 9.165 -6.060 -7.865 1.00 1.71 H new ATOM 0 HA VAL A 15 7.151 -7.301 -9.698 1.00 1.36 H new ATOM 0 HB VAL A 15 6.621 -5.790 -7.102 1.00 1.44 H new ATOM 0 HG11 VAL A 15 4.233 -6.333 -7.628 1.00 1.17 H new ATOM 0 HG12 VAL A 15 4.964 -5.347 -8.916 1.00 1.17 H new ATOM 0 HG13 VAL A 15 4.753 -7.098 -9.148 1.00 1.17 H new ATOM 0 HG21 VAL A 15 5.621 -7.898 -6.301 1.00 1.73 H new ATOM 0 HG22 VAL A 15 6.121 -8.708 -7.804 1.00 1.73 H new ATOM 0 HG23 VAL A 15 7.350 -8.098 -6.672 1.00 1.73 H new ATOM 214 N LEU A 16 8.249 -4.294 -9.111 1.00 1.34 N ATOM 215 CA LEU A 16 8.304 -2.918 -9.663 1.00 1.21 C ATOM 216 C LEU A 16 9.181 -2.973 -10.876 1.00 1.33 C ATOM 217 O LEU A 16 9.022 -2.232 -11.825 1.00 1.28 O ATOM 218 CB LEU A 16 8.964 -1.975 -8.651 1.00 1.47 C ATOM 219 CG LEU A 16 7.987 -1.678 -7.527 1.00 1.43 C ATOM 220 CD1 LEU A 16 8.757 -1.387 -6.236 1.00 1.77 C ATOM 221 CD2 LEU A 16 7.160 -0.453 -7.911 1.00 1.18 C ATOM 0 H LEU A 16 8.918 -4.495 -8.368 1.00 1.34 H new ATOM 0 HA LEU A 16 7.300 -2.560 -9.891 1.00 1.21 H new ATOM 0 HB2 LEU A 16 9.869 -2.430 -8.250 1.00 1.47 H new ATOM 0 HB3 LEU A 16 9.263 -1.049 -9.142 1.00 1.47 H new ATOM 0 HG LEU A 16 7.335 -2.537 -7.367 1.00 1.43 H new ATOM 0 HD11 LEU A 16 8.052 -1.174 -5.432 1.00 1.77 H new ATOM 0 HD12 LEU A 16 9.361 -2.254 -5.969 1.00 1.77 H new ATOM 0 HD13 LEU A 16 9.407 -0.525 -6.386 1.00 1.77 H new ATOM 0 HD21 LEU A 16 6.453 -0.227 -7.113 1.00 1.18 H new ATOM 0 HD22 LEU A 16 7.822 0.400 -8.062 1.00 1.18 H new ATOM 0 HD23 LEU A 16 6.614 -0.657 -8.832 1.00 1.18 H new ATOM 233 N LEU A 17 10.112 -3.870 -10.800 1.00 1.59 N ATOM 234 CA LEU A 17 11.042 -4.042 -11.910 1.00 1.80 C ATOM 235 C LEU A 17 10.249 -4.392 -13.153 1.00 1.58 C ATOM 236 O LEU A 17 10.736 -4.337 -14.264 1.00 1.78 O ATOM 237 CB LEU A 17 11.941 -5.202 -11.499 1.00 2.04 C ATOM 238 CG LEU A 17 13.214 -4.639 -10.903 1.00 2.42 C ATOM 239 CD1 LEU A 17 14.034 -5.777 -10.289 1.00 2.68 C ATOM 240 CD2 LEU A 17 14.040 -3.951 -11.998 1.00 2.64 C ATOM 0 H LEU A 17 10.261 -4.492 -10.005 1.00 1.59 H new ATOM 0 HA LEU A 17 11.626 -3.148 -12.125 1.00 1.80 H new ATOM 0 HB2 LEU A 17 11.432 -5.836 -10.773 1.00 2.04 H new ATOM 0 HB3 LEU A 17 12.171 -5.826 -12.362 1.00 2.04 H new ATOM 0 HG LEU A 17 12.960 -3.911 -10.132 1.00 2.42 H new ATOM 0 HD11 LEU A 17 14.951 -5.374 -9.859 1.00 2.68 H new ATOM 0 HD12 LEU A 17 13.451 -6.265 -9.508 1.00 2.68 H new ATOM 0 HD13 LEU A 17 14.284 -6.503 -11.062 1.00 2.68 H new ATOM 0 HD21 LEU A 17 14.955 -3.548 -11.564 1.00 2.64 H new ATOM 0 HD22 LEU A 17 14.294 -4.676 -12.772 1.00 2.64 H new ATOM 0 HD23 LEU A 17 13.459 -3.140 -12.437 1.00 2.64 H new ATOM 252 N SER A 18 9.020 -4.740 -12.915 1.00 1.23 N ATOM 253 CA SER A 18 8.117 -5.111 -14.032 1.00 1.06 C ATOM 254 C SER A 18 7.302 -3.909 -14.516 1.00 1.02 C ATOM 255 O SER A 18 6.746 -3.939 -15.597 1.00 1.12 O ATOM 256 CB SER A 18 7.143 -6.182 -13.530 1.00 0.72 C ATOM 257 OG SER A 18 7.477 -7.338 -14.284 1.00 0.67 O ATOM 0 H SER A 18 8.599 -4.784 -11.987 1.00 1.23 H new ATOM 0 HA SER A 18 8.724 -5.476 -14.861 1.00 1.06 H new ATOM 0 HB2 SER A 18 7.260 -6.357 -12.460 1.00 0.72 H new ATOM 0 HB3 SER A 18 6.107 -5.886 -13.693 1.00 0.72 H new ATOM 0 HG SER A 18 6.894 -8.080 -14.020 1.00 0.67 H new ATOM 263 N TYR A 19 7.234 -2.871 -13.716 1.00 0.96 N ATOM 264 CA TYR A 19 6.452 -1.685 -14.144 1.00 0.96 C ATOM 265 C TYR A 19 7.200 -0.930 -15.232 1.00 1.32 C ATOM 266 O TYR A 19 6.626 -0.135 -15.950 1.00 1.43 O ATOM 267 CB TYR A 19 6.263 -0.758 -12.937 1.00 0.79 C ATOM 268 CG TYR A 19 4.947 -1.113 -12.261 1.00 0.46 C ATOM 269 CD1 TYR A 19 4.801 -2.318 -11.614 1.00 0.33 C ATOM 270 CD2 TYR A 19 3.871 -0.256 -12.327 1.00 0.49 C ATOM 271 CE1 TYR A 19 3.598 -2.664 -11.045 1.00 0.43 C ATOM 272 CE2 TYR A 19 2.671 -0.601 -11.761 1.00 0.33 C ATOM 273 CZ TYR A 19 2.520 -1.808 -11.117 1.00 0.39 C ATOM 274 OH TYR A 19 1.308 -2.155 -10.564 1.00 0.66 O ATOM 0 H TYR A 19 7.681 -2.800 -12.802 1.00 0.96 H new ATOM 0 HA TYR A 19 5.487 -2.010 -14.532 1.00 0.96 H new ATOM 0 HB2 TYR A 19 7.091 -0.872 -12.238 1.00 0.79 H new ATOM 0 HB3 TYR A 19 6.256 0.284 -13.256 1.00 0.79 H new ATOM 0 HD1 TYR A 19 5.638 -2.998 -11.552 1.00 0.33 H new ATOM 0 HD2 TYR A 19 3.973 0.695 -12.828 1.00 0.49 H new ATOM 0 HE1 TYR A 19 3.497 -3.612 -10.538 1.00 0.43 H new ATOM 0 HE2 TYR A 19 1.836 0.081 -11.821 1.00 0.33 H new ATOM 0 HH TYR A 19 0.663 -1.431 -10.708 1.00 0.66 H new ATOM 284 N CYS A 20 8.473 -1.195 -15.334 1.00 1.56 N ATOM 285 CA CYS A 20 9.268 -0.499 -16.371 1.00 1.93 C ATOM 286 C CYS A 20 9.105 -1.191 -17.721 1.00 2.40 C ATOM 287 O CYS A 20 8.542 -2.274 -17.707 1.00 3.44 O ATOM 288 CB CYS A 20 10.741 -0.545 -15.956 1.00 2.16 C ATOM 289 SG CYS A 20 11.267 0.617 -14.674 1.00 1.56 S ATOM 290 OXT CYS A 20 9.545 -0.599 -18.690 1.00 3.28 O ATOM 0 H CYS A 20 8.987 -1.855 -14.751 1.00 1.56 H new ATOM 0 HA CYS A 20 8.924 0.531 -16.465 1.00 1.93 H new ATOM 0 HB2 CYS A 20 10.965 -1.555 -15.611 1.00 2.16 H new ATOM 0 HB3 CYS A 20 11.349 -0.369 -16.843 1.00 2.16 H new ATOM 401 N THR B 5 5.461 -2.164 2.150 1.00 3.38 N ATOM 402 CA THR B 5 4.730 -1.073 1.464 1.00 2.55 C ATOM 403 C THR B 5 5.327 0.315 1.711 1.00 3.29 C ATOM 404 O THR B 5 5.747 0.648 2.800 1.00 3.87 O ATOM 405 CB THR B 5 3.286 -1.083 1.943 1.00 2.68 C ATOM 406 OG1 THR B 5 3.304 -0.533 3.249 1.00 3.82 O ATOM 407 CG2 THR B 5 2.775 -2.517 2.115 1.00 2.54 C ATOM 0 HA THR B 5 4.805 -1.260 0.393 1.00 2.55 H new ATOM 0 HB THR B 5 2.662 -0.545 1.229 1.00 2.68 H new ATOM 0 HG1 THR B 5 4.194 -0.651 3.641 1.00 3.82 H new ATOM 0 HG21 THR B 5 1.741 -2.496 2.458 1.00 2.54 H new ATOM 0 HG22 THR B 5 2.830 -3.040 1.160 1.00 2.54 H new ATOM 0 HG23 THR B 5 3.390 -3.037 2.849 1.00 2.54 H new ATOM 415 N TYR B 6 5.347 1.091 0.659 1.00 3.24 N ATOM 416 CA TYR B 6 5.891 2.473 0.731 1.00 3.93 C ATOM 417 C TYR B 6 4.748 3.451 0.433 1.00 3.92 C ATOM 418 O TYR B 6 4.805 4.620 0.758 1.00 4.90 O ATOM 419 CB TYR B 6 6.973 2.604 -0.340 1.00 3.82 C ATOM 420 CG TYR B 6 7.593 1.236 -0.583 1.00 3.66 C ATOM 421 CD1 TYR B 6 8.061 0.488 0.470 1.00 4.06 C ATOM 422 CD2 TYR B 6 7.656 0.716 -1.856 1.00 3.21 C ATOM 423 CE1 TYR B 6 8.578 -0.768 0.256 1.00 4.07 C ATOM 424 CE2 TYR B 6 8.167 -0.538 -2.078 1.00 3.22 C ATOM 425 CZ TYR B 6 8.639 -1.295 -1.024 1.00 3.69 C ATOM 426 OH TYR B 6 9.167 -2.552 -1.241 1.00 3.83 O ATOM 0 H TYR B 6 5.003 0.817 -0.261 1.00 3.24 H new ATOM 0 HA TYR B 6 6.311 2.687 1.714 1.00 3.93 H new ATOM 0 HB2 TYR B 6 6.544 2.993 -1.264 1.00 3.82 H new ATOM 0 HB3 TYR B 6 7.737 3.313 -0.020 1.00 3.82 H new ATOM 0 HD1 TYR B 6 8.023 0.889 1.472 1.00 4.06 H new ATOM 0 HD2 TYR B 6 7.299 1.302 -2.690 1.00 3.21 H new ATOM 0 HE1 TYR B 6 8.939 -1.348 1.092 1.00 4.07 H new ATOM 0 HE2 TYR B 6 8.200 -0.935 -3.082 1.00 3.22 H new ATOM 0 HH TYR B 6 9.014 -3.112 -0.452 1.00 3.83 H new ATOM 436 N CYS B 7 3.730 2.908 -0.197 1.00 4.07 N ATOM 437 CA CYS B 7 2.512 3.692 -0.576 1.00 3.97 C ATOM 438 C CYS B 7 2.771 4.895 -1.490 1.00 3.91 C ATOM 439 O CYS B 7 3.800 5.538 -1.425 1.00 4.66 O ATOM 440 CB CYS B 7 1.813 4.156 0.707 1.00 4.48 C ATOM 441 SG CYS B 7 0.754 2.942 1.535 1.00 3.70 S ATOM 0 H CYS B 7 3.695 1.926 -0.471 1.00 4.07 H new ATOM 0 HA CYS B 7 1.885 3.021 -1.164 1.00 3.97 H new ATOM 0 HB2 CYS B 7 2.577 4.480 1.414 1.00 4.48 H new ATOM 0 HB3 CYS B 7 1.208 5.030 0.468 1.00 4.48 H new ATOM 446 N GLY B 8 1.789 5.131 -2.343 1.00 3.43 N ATOM 447 CA GLY B 8 1.812 6.250 -3.336 1.00 3.31 C ATOM 448 C GLY B 8 2.855 7.301 -3.040 1.00 2.77 C ATOM 449 O GLY B 8 3.034 7.706 -1.914 1.00 2.37 O ATOM 0 H GLY B 8 0.942 4.565 -2.386 1.00 3.43 H new ATOM 0 HA2 GLY B 8 1.994 5.839 -4.329 1.00 3.31 H new ATOM 0 HA3 GLY B 8 0.830 6.722 -3.361 1.00 3.31 H new ATOM 453 N ARG B 9 3.473 7.723 -4.113 1.00 2.79 N ATOM 454 CA ARG B 9 4.549 8.763 -4.065 1.00 2.23 C ATOM 455 C ARG B 9 5.876 8.082 -3.867 1.00 1.71 C ATOM 456 O ARG B 9 6.770 8.168 -4.684 1.00 1.25 O ATOM 457 CB ARG B 9 4.343 9.698 -2.884 1.00 2.42 C ATOM 458 CG ARG B 9 5.230 10.914 -3.070 1.00 1.94 C ATOM 459 CD ARG B 9 5.843 11.250 -1.714 1.00 1.80 C ATOM 460 NE ARG B 9 4.742 11.326 -0.716 1.00 2.87 N ATOM 461 CZ ARG B 9 4.724 12.298 0.153 1.00 2.91 C ATOM 462 NH1 ARG B 9 5.854 12.828 0.533 1.00 3.76 N ATOM 463 NH2 ARG B 9 3.574 12.706 0.615 1.00 2.39 N ATOM 0 H ARG B 9 3.270 7.379 -5.052 1.00 2.79 H new ATOM 0 HA ARG B 9 4.519 9.329 -4.996 1.00 2.23 H new ATOM 0 HB2 ARG B 9 3.297 9.999 -2.817 1.00 2.42 H new ATOM 0 HB3 ARG B 9 4.588 9.190 -1.952 1.00 2.42 H new ATOM 0 HG2 ARG B 9 6.011 10.710 -3.803 1.00 1.94 H new ATOM 0 HG3 ARG B 9 4.650 11.756 -3.448 1.00 1.94 H new ATOM 0 HD2 ARG B 9 6.567 10.489 -1.424 1.00 1.80 H new ATOM 0 HD3 ARG B 9 6.379 12.198 -1.763 1.00 1.80 H new ATOM 0 HE ARG B 9 4.005 10.621 -0.712 1.00 2.87 H new ATOM 0 HH11 ARG B 9 6.734 12.481 0.151 1.00 3.76 H new ATOM 0 HH12 ARG B 9 5.857 13.589 1.212 1.00 3.76 H new ATOM 0 HH21 ARG B 9 2.711 12.266 0.296 1.00 2.39 H new ATOM 0 HH22 ARG B 9 3.538 13.465 1.295 1.00 2.39 H new ATOM 477 N HIS B 10 5.959 7.407 -2.767 1.00 1.92 N ATOM 478 CA HIS B 10 7.192 6.690 -2.445 1.00 1.70 C ATOM 479 C HIS B 10 7.382 5.644 -3.522 1.00 1.61 C ATOM 480 O HIS B 10 8.397 4.986 -3.606 1.00 1.51 O ATOM 481 CB HIS B 10 6.982 6.018 -1.084 1.00 2.14 C ATOM 482 CG HIS B 10 6.229 6.978 -0.158 1.00 1.83 C ATOM 483 ND1 HIS B 10 5.118 7.515 -0.417 1.00 2.46 N ATOM 484 CD2 HIS B 10 6.583 7.478 1.070 1.00 2.65 C ATOM 485 CE1 HIS B 10 4.761 8.303 0.521 1.00 2.70 C ATOM 486 NE2 HIS B 10 5.642 8.331 1.505 1.00 2.13 N ATOM 0 H HIS B 10 5.214 7.325 -2.075 1.00 1.92 H new ATOM 0 HA HIS B 10 8.064 7.342 -2.400 1.00 1.70 H new ATOM 0 HB2 HIS B 10 6.418 5.093 -1.205 1.00 2.14 H new ATOM 0 HB3 HIS B 10 7.943 5.750 -0.645 1.00 2.14 H new ATOM 0 HD2 HIS B 10 7.485 7.223 1.607 1.00 2.65 H new ATOM 0 HE1 HIS B 10 3.847 8.879 0.512 1.00 2.70 H new ATOM 0 HE2 HIS B 10 5.614 8.865 2.374 1.00 2.13 H new ATOM 494 N LEU B 11 6.356 5.523 -4.325 1.00 1.70 N ATOM 495 CA LEU B 11 6.382 4.551 -5.432 1.00 1.55 C ATOM 496 C LEU B 11 6.846 5.240 -6.701 1.00 1.21 C ATOM 497 O LEU B 11 7.402 4.611 -7.570 1.00 0.98 O ATOM 498 CB LEU B 11 4.948 4.030 -5.662 1.00 1.83 C ATOM 499 CG LEU B 11 4.721 2.678 -4.962 1.00 2.14 C ATOM 500 CD1 LEU B 11 5.703 1.633 -5.503 1.00 1.87 C ATOM 501 CD2 LEU B 11 4.908 2.832 -3.453 1.00 2.69 C ATOM 0 H LEU B 11 5.497 6.067 -4.251 1.00 1.70 H new ATOM 0 HA LEU B 11 7.058 3.732 -5.185 1.00 1.55 H new ATOM 0 HB2 LEU B 11 4.230 4.760 -5.288 1.00 1.83 H new ATOM 0 HB3 LEU B 11 4.766 3.923 -6.731 1.00 1.83 H new ATOM 0 HG LEU B 11 3.703 2.346 -5.163 1.00 2.14 H new ATOM 0 HD11 LEU B 11 5.534 0.680 -5.001 1.00 1.87 H new ATOM 0 HD12 LEU B 11 5.550 1.510 -6.575 1.00 1.87 H new ATOM 0 HD13 LEU B 11 6.725 1.964 -5.318 1.00 1.87 H new ATOM 0 HD21 LEU B 11 4.745 1.870 -2.966 1.00 2.69 H new ATOM 0 HD22 LEU B 11 5.921 3.177 -3.245 1.00 2.69 H new ATOM 0 HD23 LEU B 11 4.191 3.558 -3.070 1.00 2.69 H new ATOM 513 N ALA B 12 6.627 6.530 -6.787 1.00 1.26 N ATOM 514 CA ALA B 12 7.075 7.227 -8.024 1.00 1.09 C ATOM 515 C ALA B 12 8.584 7.431 -7.990 1.00 0.69 C ATOM 516 O ALA B 12 9.289 7.004 -8.880 1.00 1.28 O ATOM 517 CB ALA B 12 6.383 8.592 -8.103 1.00 1.39 C ATOM 0 H ALA B 12 6.174 7.110 -6.080 1.00 1.26 H new ATOM 0 HA ALA B 12 6.816 6.623 -8.894 1.00 1.09 H new ATOM 0 HB1 ALA B 12 6.704 9.111 -9.006 1.00 1.39 H new ATOM 0 HB2 ALA B 12 5.302 8.451 -8.131 1.00 1.39 H new ATOM 0 HB3 ALA B 12 6.649 9.186 -7.229 1.00 1.39 H new ATOM 523 N ARG B 13 9.052 8.074 -6.956 1.00 0.30 N ATOM 524 CA ARG B 13 10.514 8.310 -6.852 1.00 0.70 C ATOM 525 C ARG B 13 11.243 6.970 -6.893 1.00 0.96 C ATOM 526 O ARG B 13 12.352 6.873 -7.378 1.00 1.41 O ATOM 527 CB ARG B 13 10.775 9.047 -5.519 1.00 0.94 C ATOM 528 CG ARG B 13 12.224 8.865 -5.022 1.00 1.12 C ATOM 529 CD ARG B 13 13.228 9.343 -6.087 1.00 1.14 C ATOM 530 NE ARG B 13 14.167 10.345 -5.492 1.00 1.65 N ATOM 531 CZ ARG B 13 14.803 10.077 -4.380 1.00 0.36 C ATOM 532 NH1 ARG B 13 15.395 8.920 -4.248 1.00 1.56 N ATOM 533 NH2 ARG B 13 14.819 10.979 -3.435 1.00 1.22 N ATOM 0 H ARG B 13 8.490 8.442 -6.188 1.00 0.30 H new ATOM 0 HA ARG B 13 10.880 8.916 -7.681 1.00 0.70 H new ATOM 0 HB2 ARG B 13 10.568 10.109 -5.648 1.00 0.94 H new ATOM 0 HB3 ARG B 13 10.084 8.677 -4.761 1.00 0.94 H new ATOM 0 HG2 ARG B 13 12.370 9.426 -4.099 1.00 1.12 H new ATOM 0 HG3 ARG B 13 12.405 7.816 -4.789 1.00 1.12 H new ATOM 0 HD2 ARG B 13 13.789 8.494 -6.477 1.00 1.14 H new ATOM 0 HD3 ARG B 13 12.695 9.786 -6.928 1.00 1.14 H new ATOM 0 HE ARG B 13 14.312 11.242 -5.956 1.00 1.65 H new ATOM 0 HH11 ARG B 13 15.358 8.239 -5.006 1.00 1.56 H new ATOM 0 HH12 ARG B 13 15.894 8.698 -3.387 1.00 1.56 H new ATOM 0 HH21 ARG B 13 14.342 11.870 -3.572 1.00 1.22 H new ATOM 0 HH22 ARG B 13 15.308 10.792 -2.560 1.00 1.22 H new ATOM 547 N THR B 14 10.592 5.957 -6.389 1.00 0.91 N ATOM 548 CA THR B 14 11.216 4.608 -6.384 1.00 1.27 C ATOM 549 C THR B 14 11.143 4.008 -7.789 1.00 0.74 C ATOM 550 O THR B 14 12.144 3.619 -8.354 1.00 1.25 O ATOM 551 CB THR B 14 10.430 3.725 -5.409 1.00 1.79 C ATOM 552 OG1 THR B 14 10.593 4.339 -4.144 1.00 2.54 O ATOM 553 CG2 THR B 14 11.083 2.343 -5.255 1.00 2.18 C ATOM 0 H THR B 14 9.658 6.007 -5.982 1.00 0.91 H new ATOM 0 HA THR B 14 12.261 4.673 -6.080 1.00 1.27 H new ATOM 0 HB THR B 14 9.403 3.617 -5.758 1.00 1.79 H new ATOM 0 HG1 THR B 14 9.827 4.922 -3.962 1.00 2.54 H new ATOM 0 HG21 THR B 14 10.501 1.741 -4.557 1.00 2.18 H new ATOM 0 HG22 THR B 14 11.114 1.845 -6.224 1.00 2.18 H new ATOM 0 HG23 THR B 14 12.098 2.460 -4.874 1.00 2.18 H new ATOM 561 N LEU B 15 9.949 3.942 -8.316 1.00 0.42 N ATOM 562 CA LEU B 15 9.765 3.383 -9.675 1.00 1.00 C ATOM 563 C LEU B 15 10.512 4.253 -10.686 1.00 1.50 C ATOM 564 O LEU B 15 10.685 3.904 -11.834 1.00 1.81 O ATOM 565 CB LEU B 15 8.259 3.432 -9.972 1.00 1.73 C ATOM 566 CG LEU B 15 7.988 3.044 -11.418 1.00 1.17 C ATOM 567 CD1 LEU B 15 8.673 1.707 -11.728 1.00 1.41 C ATOM 568 CD2 LEU B 15 6.481 2.890 -11.600 1.00 3.35 C ATOM 0 H LEU B 15 9.093 4.254 -7.857 1.00 0.42 H new ATOM 0 HA LEU B 15 10.148 2.365 -9.741 1.00 1.00 H new ATOM 0 HB2 LEU B 15 7.728 2.756 -9.302 1.00 1.73 H new ATOM 0 HB3 LEU B 15 7.877 4.435 -9.781 1.00 1.73 H new ATOM 0 HG LEU B 15 8.376 3.810 -12.090 1.00 1.17 H new ATOM 0 HD11 LEU B 15 8.478 1.430 -12.764 1.00 1.41 H new ATOM 0 HD12 LEU B 15 9.748 1.805 -11.574 1.00 1.41 H new ATOM 0 HD13 LEU B 15 8.281 0.935 -11.066 1.00 1.41 H new ATOM 0 HD21 LEU B 15 6.266 2.612 -12.632 1.00 3.35 H new ATOM 0 HD22 LEU B 15 6.111 2.114 -10.930 1.00 3.35 H new ATOM 0 HD23 LEU B 15 5.988 3.834 -11.369 1.00 3.35 H new ATOM 580 N ALA B 16 10.946 5.379 -10.211 1.00 1.71 N ATOM 581 CA ALA B 16 11.686 6.325 -11.084 1.00 2.40 C ATOM 582 C ALA B 16 13.162 6.202 -10.819 1.00 2.70 C ATOM 583 O ALA B 16 13.965 6.814 -11.485 1.00 3.32 O ATOM 584 CB ALA B 16 11.251 7.749 -10.758 1.00 2.54 C ATOM 0 H ALA B 16 10.820 5.689 -9.247 1.00 1.71 H new ATOM 0 HA ALA B 16 11.475 6.095 -12.128 1.00 2.40 H new ATOM 0 HB1 ALA B 16 11.791 8.449 -11.396 1.00 2.54 H new ATOM 0 HB2 ALA B 16 10.180 7.851 -10.932 1.00 2.54 H new ATOM 0 HB3 ALA B 16 11.471 7.966 -9.713 1.00 2.54 H new ATOM 590 N ASP B 17 13.477 5.447 -9.806 1.00 2.37 N ATOM 591 CA ASP B 17 14.896 5.245 -9.450 1.00 2.91 C ATOM 592 C ASP B 17 15.323 3.884 -9.968 1.00 3.04 C ATOM 593 O ASP B 17 16.495 3.585 -10.084 1.00 3.50 O ATOM 594 CB ASP B 17 15.041 5.274 -7.924 1.00 2.80 C ATOM 595 CG ASP B 17 16.518 5.122 -7.556 1.00 3.01 C ATOM 596 OD1 ASP B 17 16.985 3.997 -7.649 1.00 4.05 O ATOM 597 OD2 ASP B 17 17.096 6.137 -7.204 1.00 2.38 O ATOM 0 H ASP B 17 12.806 4.962 -9.210 1.00 2.37 H new ATOM 0 HA ASP B 17 15.515 6.029 -9.887 1.00 2.91 H new ATOM 0 HB2 ASP B 17 14.650 6.211 -7.527 1.00 2.80 H new ATOM 0 HB3 ASP B 17 14.458 4.470 -7.476 1.00 2.80 H new ATOM 602 N LEU B 18 14.337 3.083 -10.265 1.00 2.64 N ATOM 603 CA LEU B 18 14.620 1.725 -10.786 1.00 2.76 C ATOM 604 C LEU B 18 14.746 1.796 -12.292 1.00 3.00 C ATOM 605 O LEU B 18 15.723 1.348 -12.861 1.00 3.48 O ATOM 606 CB LEU B 18 13.454 0.821 -10.421 1.00 2.19 C ATOM 607 CG LEU B 18 13.491 0.574 -8.918 1.00 2.24 C ATOM 608 CD1 LEU B 18 12.062 0.372 -8.414 1.00 1.70 C ATOM 609 CD2 LEU B 18 14.324 -0.676 -8.638 1.00 2.69 C ATOM 0 H LEU B 18 13.348 3.314 -10.168 1.00 2.64 H new ATOM 0 HA LEU B 18 15.544 1.336 -10.359 1.00 2.76 H new ATOM 0 HB2 LEU B 18 12.510 1.285 -10.706 1.00 2.19 H new ATOM 0 HB3 LEU B 18 13.521 -0.123 -10.962 1.00 2.19 H new ATOM 0 HG LEU B 18 13.938 1.426 -8.406 1.00 2.24 H new ATOM 0 HD11 LEU B 18 12.077 0.194 -7.339 1.00 1.70 H new ATOM 0 HD12 LEU B 18 11.472 1.264 -8.626 1.00 1.70 H new ATOM 0 HD13 LEU B 18 11.617 -0.486 -8.917 1.00 1.70 H new ATOM 0 HD21 LEU B 18 14.355 -0.859 -7.564 1.00 2.69 H new ATOM 0 HD22 LEU B 18 13.874 -1.533 -9.140 1.00 2.69 H new ATOM 0 HD23 LEU B 18 15.338 -0.529 -9.010 1.00 2.69 H new ATOM 621 N CYS B 19 13.751 2.365 -12.922 1.00 2.78 N ATOM 622 CA CYS B 19 13.810 2.478 -14.395 1.00 3.22 C ATOM 623 C CYS B 19 15.088 3.225 -14.706 1.00 3.87 C ATOM 624 O CYS B 19 15.580 3.247 -15.816 1.00 4.33 O ATOM 625 CB CYS B 19 12.613 3.309 -14.871 1.00 3.15 C ATOM 626 SG CYS B 19 11.218 2.416 -15.593 1.00 2.99 S ATOM 0 H CYS B 19 12.915 2.749 -12.481 1.00 2.78 H new ATOM 0 HA CYS B 19 13.785 1.503 -14.883 1.00 3.22 H new ATOM 0 HB2 CYS B 19 12.243 3.884 -14.022 1.00 3.15 H new ATOM 0 HB3 CYS B 19 12.973 4.026 -15.609 1.00 3.15 H new ATOM 631 N TRP B 20 15.582 3.824 -13.662 1.00 3.89 N ATOM 632 CA TRP B 20 16.819 4.602 -13.742 1.00 4.49 C ATOM 633 C TRP B 20 18.022 3.683 -13.550 1.00 4.82 C ATOM 634 O TRP B 20 19.011 3.805 -14.236 1.00 5.40 O ATOM 635 CB TRP B 20 16.779 5.620 -12.602 1.00 4.36 C ATOM 636 CG TRP B 20 17.336 6.961 -13.085 1.00 4.73 C ATOM 637 CD1 TRP B 20 16.622 7.885 -13.748 1.00 4.73 C ATOM 638 CD2 TRP B 20 18.590 7.382 -12.923 1.00 5.14 C ATOM 639 NE1 TRP B 20 17.502 8.863 -13.972 1.00 5.12 N ATOM 640 CE2 TRP B 20 18.751 8.632 -13.495 1.00 5.39 C ATOM 641 CE3 TRP B 20 19.663 6.767 -12.307 1.00 5.38 C ATOM 642 CZ2 TRP B 20 19.981 9.259 -13.451 1.00 5.81 C ATOM 643 CZ3 TRP B 20 20.889 7.396 -12.263 1.00 5.83 C ATOM 644 CH2 TRP B 20 21.048 8.640 -12.835 1.00 6.02 C ATOM 0 H TRP B 20 15.158 3.798 -12.735 1.00 3.89 H new ATOM 0 HA TRP B 20 16.906 5.092 -14.712 1.00 4.49 H new ATOM 0 HB2 TRP B 20 15.755 5.746 -12.251 1.00 4.36 H new ATOM 0 HB3 TRP B 20 17.363 5.256 -11.757 1.00 4.36 H new ATOM 0 HD1 TRP B 20 15.581 7.846 -14.033 1.00 4.73 H new ATOM 0 HE1 TRP B 20 17.254 9.721 -14.465 1.00 5.12 H new ATOM 0 HE3 TRP B 20 19.541 5.792 -11.859 1.00 5.38 H new ATOM 0 HZ2 TRP B 20 20.107 10.234 -13.899 1.00 5.81 H new ATOM 0 HZ3 TRP B 20 21.726 6.914 -11.780 1.00 5.83 H new ATOM 0 HH2 TRP B 20 22.010 9.130 -12.801 1.00 6.02 H new