USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 271 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -2.09! C(o=-5.4!,f=-2.1!) USER MOD Single : A 25 HIS :FLIP no HE2:sc= -2.73 F(o=-5.3!,f=-2.7) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -174:sc= 0 (180deg=-0.0936) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -4.861 -6.249 -4.951 1.00 0.00 N ATOM 14 CA VAL A 2 -5.653 -6.060 -3.703 1.00 0.00 C ATOM 15 C VAL A 2 -5.690 -4.578 -3.320 1.00 0.00 C ATOM 16 O VAL A 2 -5.356 -3.715 -4.107 1.00 0.00 O ATOM 17 CB VAL A 2 -4.922 -6.873 -2.634 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.021 -8.363 -2.967 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.448 -6.459 -2.593 1.00 0.00 C ATOM 0 HA VAL A 2 -6.687 -6.385 -3.820 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.380 -6.685 -1.663 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.500 -8.942 -2.204 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.069 -8.661 -2.995 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.565 -8.550 -3.939 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.928 -7.039 -1.831 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.991 -6.645 -3.565 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.375 -5.398 -2.354 1.00 0.00 H new ATOM 29 N ARG A 3 -6.103 -4.278 -2.119 1.00 0.00 N ATOM 30 CA ARG A 3 -6.177 -2.860 -1.682 1.00 0.00 C ATOM 31 C ARG A 3 -5.893 -2.757 -0.179 1.00 0.00 C ATOM 32 O ARG A 3 -6.572 -3.350 0.636 1.00 0.00 O ATOM 33 CB ARG A 3 -7.619 -2.453 -2.006 1.00 0.00 C ATOM 34 CG ARG A 3 -8.110 -1.364 -1.042 1.00 0.00 C ATOM 35 CD ARG A 3 -7.112 -0.203 -1.005 1.00 0.00 C ATOM 36 NE ARG A 3 -7.430 0.530 0.253 1.00 0.00 N ATOM 37 CZ ARG A 3 -7.827 1.772 0.201 1.00 0.00 C ATOM 38 NH1 ARG A 3 -8.732 2.133 -0.668 1.00 0.00 N ATOM 39 NH2 ARG A 3 -7.321 2.654 1.019 1.00 0.00 N ATOM 0 H ARG A 3 -6.394 -4.961 -1.419 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.447 -2.217 -2.173 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.677 -2.089 -3.032 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.271 -3.324 -1.939 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.089 -1.002 -1.358 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.232 -1.781 -0.042 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.084 -0.565 -1.003 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.222 0.441 -1.877 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.337 0.061 1.154 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.129 1.444 -1.307 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.042 3.104 -0.708 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.615 2.373 1.699 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.632 3.625 0.978 1.00 0.00 H new ATOM 53 N ILE A 4 -4.891 -2.004 0.187 1.00 0.00 N ATOM 54 CA ILE A 4 -4.557 -1.854 1.631 1.00 0.00 C ATOM 55 C ILE A 4 -5.122 -0.533 2.165 1.00 0.00 C ATOM 56 O ILE A 4 -5.303 0.417 1.430 1.00 0.00 O ATOM 57 CB ILE A 4 -3.030 -1.855 1.682 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.518 -3.289 1.518 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.564 -1.301 3.029 1.00 0.00 C ATOM 60 CD1 ILE A 4 -2.990 -4.135 2.702 1.00 0.00 C ATOM 0 H ILE A 4 -4.289 -1.486 -0.453 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.982 -2.648 2.245 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.639 -1.232 0.878 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.886 -3.714 0.584 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.429 -3.294 1.464 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.475 -1.302 3.065 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.930 -0.282 3.150 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.954 -1.924 3.833 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.627 -5.156 2.587 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.601 -3.713 3.629 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.079 -4.139 2.735 1.00 0.00 H new ATOM 72 N GLY A 5 -5.416 -0.474 3.434 1.00 0.00 N ATOM 73 CA GLY A 5 -5.988 0.776 4.013 1.00 0.00 C ATOM 74 C GLY A 5 -4.917 1.867 4.113 1.00 0.00 C ATOM 75 O GLY A 5 -4.986 2.864 3.422 1.00 0.00 O ATOM 0 H GLY A 5 -5.285 -1.238 4.097 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.813 1.126 3.392 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.398 0.570 5.002 1.00 0.00 H new ATOM 79 N PRO A 6 -3.965 1.655 4.985 1.00 0.00 N ATOM 80 CA PRO A 6 -2.881 2.651 5.187 1.00 0.00 C ATOM 81 C PRO A 6 -1.843 2.627 4.062 1.00 0.00 C ATOM 82 O PRO A 6 -0.727 3.065 4.245 1.00 0.00 O ATOM 83 CB PRO A 6 -2.243 2.231 6.499 1.00 0.00 C ATOM 84 CG PRO A 6 -2.554 0.772 6.645 1.00 0.00 C ATOM 85 CD PRO A 6 -3.813 0.489 5.860 1.00 0.00 C ATOM 0 HA PRO A 6 -3.271 3.669 5.194 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.167 2.404 6.485 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.647 2.804 7.333 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.728 0.166 6.274 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.692 0.514 7.695 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.724 -0.432 5.284 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.674 0.371 6.518 1.00 0.00 H new ATOM 93 N CYS A 7 -2.188 2.155 2.901 1.00 0.00 N ATOM 94 CA CYS A 7 -1.200 2.157 1.791 1.00 0.00 C ATOM 95 C CYS A 7 -1.419 3.422 0.970 1.00 0.00 C ATOM 96 O CYS A 7 -0.498 3.988 0.413 1.00 0.00 O ATOM 97 CB CYS A 7 -1.508 0.904 0.983 1.00 0.00 C ATOM 98 SG CYS A 7 -0.282 -0.373 1.367 1.00 0.00 S ATOM 0 H CYS A 7 -3.105 1.770 2.673 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.162 2.151 2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.510 0.544 1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.491 1.132 -0.083 1.00 0.00 H new ATOM 103 N ASP A 8 -2.635 3.894 0.936 1.00 0.00 N ATOM 104 CA ASP A 8 -2.925 5.154 0.207 1.00 0.00 C ATOM 105 C ASP A 8 -2.667 6.312 1.169 1.00 0.00 C ATOM 106 O ASP A 8 -2.366 7.419 0.772 1.00 0.00 O ATOM 107 CB ASP A 8 -4.405 5.078 -0.175 1.00 0.00 C ATOM 108 CG ASP A 8 -5.269 5.261 1.074 1.00 0.00 C ATOM 109 OD1 ASP A 8 -5.559 6.399 1.407 1.00 0.00 O ATOM 110 OD2 ASP A 8 -5.625 4.264 1.676 1.00 0.00 O ATOM 0 H ASP A 8 -3.441 3.457 1.384 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.310 5.297 -0.682 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.641 5.849 -0.909 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.621 4.117 -0.641 1.00 0.00 H new ATOM 115 N GLN A 9 -2.764 6.038 2.445 1.00 0.00 N ATOM 116 CA GLN A 9 -2.504 7.089 3.466 1.00 0.00 C ATOM 117 C GLN A 9 -0.995 7.216 3.671 1.00 0.00 C ATOM 118 O GLN A 9 -0.452 8.303 3.707 1.00 0.00 O ATOM 119 CB GLN A 9 -3.183 6.590 4.741 1.00 0.00 C ATOM 120 CG GLN A 9 -4.348 7.516 5.095 1.00 0.00 C ATOM 121 CD GLN A 9 -3.982 8.348 6.326 1.00 0.00 C ATOM 122 OE1 GLN A 9 -3.533 9.471 6.204 1.00 0.00 O ATOM 123 NE2 GLN A 9 -4.156 7.841 7.516 1.00 0.00 N ATOM 0 H GLN A 9 -3.014 5.124 2.823 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.884 8.068 3.175 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.544 5.572 4.598 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.465 6.562 5.561 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.574 8.171 4.254 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.245 6.930 5.293 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.533 6.899 7.619 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.915 8.387 8.343 1.00 0.00 H new ATOM 132 N VAL A 10 -0.305 6.108 3.789 1.00 0.00 N ATOM 133 CA VAL A 10 1.175 6.180 3.970 1.00 0.00 C ATOM 134 C VAL A 10 1.861 6.133 2.597 1.00 0.00 C ATOM 135 O VAL A 10 3.058 5.955 2.490 1.00 0.00 O ATOM 136 CB VAL A 10 1.540 4.948 4.809 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.709 3.726 3.902 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.851 5.213 5.551 1.00 0.00 C ATOM 0 H VAL A 10 -0.699 5.167 3.768 1.00 0.00 H new ATOM 0 HA VAL A 10 1.495 7.100 4.459 1.00 0.00 H new ATOM 0 HB VAL A 10 0.741 4.753 5.525 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.968 2.857 4.507 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.776 3.534 3.372 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.504 3.916 3.180 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.114 4.340 6.148 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.644 5.411 4.830 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.731 6.077 6.205 1.00 0.00 H new ATOM 148 N CYS A 11 1.098 6.291 1.550 1.00 0.00 N ATOM 149 CA CYS A 11 1.675 6.258 0.175 1.00 0.00 C ATOM 150 C CYS A 11 2.644 7.428 -0.040 1.00 0.00 C ATOM 151 O CYS A 11 3.715 7.244 -0.584 1.00 0.00 O ATOM 152 CB CYS A 11 0.468 6.396 -0.753 1.00 0.00 C ATOM 153 SG CYS A 11 0.719 5.385 -2.233 1.00 0.00 S ATOM 0 H CYS A 11 0.090 6.443 1.589 1.00 0.00 H new ATOM 0 HA CYS A 11 2.243 5.346 -0.007 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.439 6.082 -0.236 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.330 7.440 -1.033 1.00 0.00 H new ATOM 158 N PRO A 12 2.237 8.597 0.385 1.00 0.00 N ATOM 159 CA PRO A 12 3.091 9.797 0.216 1.00 0.00 C ATOM 160 C PRO A 12 4.234 9.795 1.237 1.00 0.00 C ATOM 161 O PRO A 12 5.009 10.728 1.315 1.00 0.00 O ATOM 162 CB PRO A 12 2.134 10.958 0.464 1.00 0.00 C ATOM 163 CG PRO A 12 1.043 10.396 1.320 1.00 0.00 C ATOM 164 CD PRO A 12 0.966 8.914 1.049 1.00 0.00 C ATOM 0 HA PRO A 12 3.567 9.848 -0.763 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.640 11.784 0.964 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.737 11.347 -0.473 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.249 10.582 2.374 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.092 10.877 1.092 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.848 8.347 1.972 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.114 8.670 0.414 1.00 0.00 H new ATOM 172 N ARG A 13 4.350 8.756 2.018 1.00 0.00 N ATOM 173 CA ARG A 13 5.447 8.700 3.026 1.00 0.00 C ATOM 174 C ARG A 13 6.736 8.196 2.371 1.00 0.00 C ATOM 175 O ARG A 13 6.795 7.984 1.175 1.00 0.00 O ATOM 176 CB ARG A 13 4.962 7.712 4.086 1.00 0.00 C ATOM 177 CG ARG A 13 3.779 8.315 4.844 1.00 0.00 C ATOM 178 CD ARG A 13 4.276 9.437 5.760 1.00 0.00 C ATOM 179 NE ARG A 13 3.588 10.664 5.271 1.00 0.00 N ATOM 180 CZ ARG A 13 4.002 11.841 5.654 1.00 0.00 C ATOM 181 NH1 ARG A 13 4.542 11.991 6.832 1.00 0.00 N ATOM 182 NH2 ARG A 13 3.874 12.867 4.858 1.00 0.00 N ATOM 0 H ARG A 13 3.733 7.944 2.002 1.00 0.00 H new ATOM 0 HA ARG A 13 5.667 9.678 3.454 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.666 6.774 3.616 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.771 7.480 4.779 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.043 8.705 4.140 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.280 7.545 5.433 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.029 9.235 6.802 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.359 9.542 5.704 1.00 0.00 H new ATOM 0 HE ARG A 13 2.793 10.585 4.637 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.641 11.188 7.454 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.866 12.911 7.131 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.451 12.749 3.938 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.197 13.787 5.156 1.00 0.00 H new ATOM 196 N ILE A 14 7.770 8.008 3.144 1.00 0.00 N ATOM 197 CA ILE A 14 9.057 7.522 2.563 1.00 0.00 C ATOM 198 C ILE A 14 8.847 6.211 1.803 1.00 0.00 C ATOM 199 O ILE A 14 7.735 5.811 1.522 1.00 0.00 O ATOM 200 CB ILE A 14 9.981 7.296 3.760 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.315 6.340 4.753 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.259 8.633 4.444 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.197 6.200 5.994 1.00 0.00 C ATOM 0 H ILE A 14 7.781 8.169 4.151 1.00 0.00 H new ATOM 0 HA ILE A 14 9.472 8.237 1.853 1.00 0.00 H new ATOM 0 HB ILE A 14 10.919 6.860 3.417 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.331 6.717 5.033 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.163 5.365 4.290 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.918 8.475 5.298 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.738 9.311 3.737 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.320 9.069 4.786 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.724 5.519 6.702 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.171 5.804 5.706 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.326 7.177 6.461 1.00 0.00 H new ATOM 215 N VAL A 15 9.916 5.545 1.465 1.00 0.00 N ATOM 216 CA VAL A 15 9.797 4.262 0.717 1.00 0.00 C ATOM 217 C VAL A 15 9.513 3.082 1.658 1.00 0.00 C ATOM 218 O VAL A 15 8.699 2.236 1.344 1.00 0.00 O ATOM 219 CB VAL A 15 11.147 4.072 0.030 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.213 2.667 -0.570 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.304 5.111 -1.082 1.00 0.00 C ATOM 0 H VAL A 15 10.871 5.835 1.676 1.00 0.00 H new ATOM 0 HA VAL A 15 8.968 4.296 0.010 1.00 0.00 H new ATOM 0 HB VAL A 15 11.949 4.197 0.757 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.175 2.526 -1.062 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.099 1.927 0.222 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.412 2.545 -1.299 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.268 4.976 -1.573 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.504 4.986 -1.812 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.252 6.112 -0.654 1.00 0.00 H new ATOM 231 N PRO A 16 10.195 3.044 2.778 1.00 0.00 N ATOM 232 CA PRO A 16 9.995 1.928 3.734 1.00 0.00 C ATOM 233 C PRO A 16 8.642 2.062 4.434 1.00 0.00 C ATOM 234 O PRO A 16 8.241 1.209 5.200 1.00 0.00 O ATOM 235 CB PRO A 16 11.154 2.077 4.715 1.00 0.00 C ATOM 236 CG PRO A 16 11.546 3.518 4.642 1.00 0.00 C ATOM 237 CD PRO A 16 11.192 4.011 3.261 1.00 0.00 C ATOM 0 HA PRO A 16 9.985 0.948 3.257 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.852 1.802 5.726 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.986 1.428 4.443 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.023 4.097 5.403 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.613 3.636 4.830 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.785 5.022 3.291 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.067 4.039 2.612 1.00 0.00 H new ATOM 245 N GLU A 17 7.929 3.119 4.162 1.00 0.00 N ATOM 246 CA GLU A 17 6.593 3.300 4.795 1.00 0.00 C ATOM 247 C GLU A 17 5.507 2.798 3.841 1.00 0.00 C ATOM 248 O GLU A 17 4.365 2.621 4.218 1.00 0.00 O ATOM 249 CB GLU A 17 6.462 4.806 5.026 1.00 0.00 C ATOM 250 CG GLU A 17 6.719 5.119 6.501 1.00 0.00 C ATOM 251 CD GLU A 17 6.121 6.484 6.847 1.00 0.00 C ATOM 252 OE1 GLU A 17 4.925 6.647 6.670 1.00 0.00 O ATOM 253 OE2 GLU A 17 6.870 7.343 7.282 1.00 0.00 O ATOM 0 H GLU A 17 8.214 3.866 3.528 1.00 0.00 H new ATOM 0 HA GLU A 17 6.487 2.744 5.727 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.173 5.344 4.400 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.466 5.144 4.740 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.276 4.347 7.130 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.790 5.118 6.702 1.00 0.00 H new ATOM 260 N ARG A 18 5.861 2.560 2.606 1.00 0.00 N ATOM 261 CA ARG A 18 4.862 2.063 1.617 1.00 0.00 C ATOM 262 C ARG A 18 5.090 0.572 1.350 1.00 0.00 C ATOM 263 O ARG A 18 4.175 -0.224 1.396 1.00 0.00 O ATOM 264 CB ARG A 18 5.121 2.875 0.349 1.00 0.00 C ATOM 265 CG ARG A 18 3.926 3.785 0.070 1.00 0.00 C ATOM 266 CD ARG A 18 3.796 4.010 -1.438 1.00 0.00 C ATOM 267 NE ARG A 18 5.170 4.358 -1.896 1.00 0.00 N ATOM 268 CZ ARG A 18 5.549 5.606 -1.937 1.00 0.00 C ATOM 269 NH1 ARG A 18 5.915 6.215 -0.841 1.00 0.00 N ATOM 270 NH2 ARG A 18 5.563 6.248 -3.073 1.00 0.00 N ATOM 0 H ARG A 18 6.804 2.689 2.239 1.00 0.00 H new ATOM 0 HA ARG A 18 3.837 2.176 1.971 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.026 3.472 0.466 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.287 2.206 -0.496 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.014 3.335 0.461 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.055 4.739 0.581 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.427 3.116 -1.940 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.092 4.812 -1.658 1.00 0.00 H new ATOM 0 HE ARG A 18 5.815 3.620 -2.178 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.905 5.715 0.048 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.211 7.191 -0.874 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.277 5.774 -3.930 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.859 7.223 -3.104 1.00 0.00 H new ATOM 284 N HIS A 19 6.307 0.189 1.073 1.00 0.00 N ATOM 285 CA HIS A 19 6.592 -1.246 0.806 1.00 0.00 C ATOM 286 C HIS A 19 6.232 -2.091 2.031 1.00 0.00 C ATOM 287 O HIS A 19 5.795 -3.218 1.913 1.00 0.00 O ATOM 288 CB HIS A 19 8.095 -1.297 0.539 1.00 0.00 C ATOM 289 CG HIS A 19 8.382 -0.739 -0.827 1.00 0.00 C ATOM 290 ND1 HIS A 19 8.315 0.538 -1.330 1.00 0.00 N flip ATOM 291 CD2 HIS A 19 8.800 -1.538 -1.878 1.00 0.00 C flip ATOM 292 CE1 HIS A 19 8.686 0.532 -2.670 1.00 0.00 C flip ATOM 293 NE2 HIS A 19 8.968 -0.743 -2.950 1.00 0.00 N flip ATOM 0 H HIS A 19 7.115 0.809 1.021 1.00 0.00 H new ATOM 0 HA HIS A 19 6.013 -1.640 -0.030 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.629 -0.724 1.297 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.452 -2.325 0.606 1.00 0.00 H new ATOM 0 HD2 HIS A 19 8.962 -2.605 -1.843 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.736 1.377 -3.341 1.00 0.00 H new ATOM 0 HE2 HIS A 19 9.274 -1.074 -3.865 1.00 0.00 H new ATOM 301 N GLU A 20 6.411 -1.554 3.207 1.00 0.00 N ATOM 302 CA GLU A 20 6.079 -2.326 4.439 1.00 0.00 C ATOM 303 C GLU A 20 4.570 -2.282 4.700 1.00 0.00 C ATOM 304 O GLU A 20 4.044 -3.045 5.487 1.00 0.00 O ATOM 305 CB GLU A 20 6.841 -1.622 5.563 1.00 0.00 C ATOM 306 CG GLU A 20 6.934 -2.549 6.777 1.00 0.00 C ATOM 307 CD GLU A 20 5.696 -2.366 7.656 1.00 0.00 C ATOM 308 OE1 GLU A 20 4.904 -1.489 7.353 1.00 0.00 O ATOM 309 OE2 GLU A 20 5.560 -3.106 8.616 1.00 0.00 O ATOM 0 H GLU A 20 6.773 -0.614 3.368 1.00 0.00 H new ATOM 0 HA GLU A 20 6.355 -3.377 4.356 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.840 -1.349 5.224 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.333 -0.697 5.837 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.011 -3.586 6.451 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.835 -2.327 7.349 1.00 0.00 H new ATOM 316 N CYS A 21 3.868 -1.395 4.047 1.00 0.00 N ATOM 317 CA CYS A 21 2.395 -1.306 4.257 1.00 0.00 C ATOM 318 C CYS A 21 1.712 -2.593 3.787 1.00 0.00 C ATOM 319 O CYS A 21 0.816 -3.103 4.430 1.00 0.00 O ATOM 320 CB CYS A 21 1.942 -0.119 3.406 1.00 0.00 C ATOM 321 SG CYS A 21 0.136 -0.088 3.324 1.00 0.00 S ATOM 0 H CYS A 21 4.252 -0.728 3.377 1.00 0.00 H new ATOM 0 HA CYS A 21 2.138 -1.176 5.308 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.313 0.812 3.835 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.361 -0.197 2.403 1.00 0.00 H new ATOM 326 N CYS A 22 2.127 -3.121 2.667 1.00 0.00 N ATOM 327 CA CYS A 22 1.499 -4.373 2.157 1.00 0.00 C ATOM 328 C CYS A 22 2.011 -5.581 2.947 1.00 0.00 C ATOM 329 O CYS A 22 1.249 -6.430 3.364 1.00 0.00 O ATOM 330 CB CYS A 22 1.932 -4.466 0.694 1.00 0.00 C ATOM 331 SG CYS A 22 0.622 -3.803 -0.365 1.00 0.00 S ATOM 0 H CYS A 22 2.872 -2.740 2.084 1.00 0.00 H new ATOM 0 HA CYS A 22 0.414 -4.363 2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.856 -3.908 0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.138 -5.503 0.430 1.00 0.00 H new ATOM 336 N ARG A 23 3.296 -5.663 3.155 1.00 0.00 N ATOM 337 CA ARG A 23 3.855 -6.815 3.919 1.00 0.00 C ATOM 338 C ARG A 23 3.354 -6.783 5.365 1.00 0.00 C ATOM 339 O ARG A 23 3.337 -7.788 6.049 1.00 0.00 O ATOM 340 CB ARG A 23 5.371 -6.622 3.871 1.00 0.00 C ATOM 341 CG ARG A 23 5.968 -7.539 2.802 1.00 0.00 C ATOM 342 CD ARG A 23 7.441 -7.804 3.122 1.00 0.00 C ATOM 343 NE ARG A 23 8.096 -7.981 1.796 1.00 0.00 N ATOM 344 CZ ARG A 23 9.112 -7.232 1.465 1.00 0.00 C ATOM 345 NH1 ARG A 23 8.946 -5.951 1.283 1.00 0.00 N ATOM 346 NH2 ARG A 23 10.294 -7.765 1.317 1.00 0.00 N ATOM 0 H ARG A 23 3.983 -4.983 2.830 1.00 0.00 H new ATOM 0 HA ARG A 23 3.553 -7.775 3.501 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.609 -5.582 3.648 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.808 -6.847 4.844 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.418 -8.479 2.766 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.876 -7.077 1.819 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.881 -6.973 3.672 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.557 -8.693 3.742 1.00 0.00 H new ATOM 0 HE ARG A 23 7.750 -8.688 1.147 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.022 -5.535 1.399 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.740 -5.366 1.024 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.423 -8.767 1.460 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.088 -7.180 1.058 1.00 0.00 H new ATOM 360 N ALA A 24 2.945 -5.637 5.837 1.00 0.00 N ATOM 361 CA ALA A 24 2.444 -5.542 7.238 1.00 0.00 C ATOM 362 C ALA A 24 0.962 -5.919 7.297 1.00 0.00 C ATOM 363 O ALA A 24 0.449 -6.301 8.329 1.00 0.00 O ATOM 364 CB ALA A 24 2.642 -4.078 7.631 1.00 0.00 C ATOM 0 H ALA A 24 2.936 -4.762 5.313 1.00 0.00 H new ATOM 0 HA ALA A 24 2.970 -6.219 7.911 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.296 -3.926 8.653 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.700 -3.823 7.564 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.072 -3.440 6.956 1.00 0.00 H new ATOM 370 N HIS A 25 0.268 -5.814 6.196 1.00 0.00 N ATOM 371 CA HIS A 25 -1.181 -6.167 6.189 1.00 0.00 C ATOM 372 C HIS A 25 -1.397 -7.505 5.477 1.00 0.00 C ATOM 373 O HIS A 25 -2.514 -7.916 5.234 1.00 0.00 O ATOM 374 CB HIS A 25 -1.860 -5.032 5.421 1.00 0.00 C ATOM 375 CG HIS A 25 -1.912 -3.802 6.285 1.00 0.00 C ATOM 376 ND1 HIS A 25 -0.952 -3.162 7.028 1.00 0.00 N flip ATOM 377 CD2 HIS A 25 -3.077 -3.070 6.461 1.00 0.00 C flip ATOM 378 CE1 HIS A 25 -1.508 -2.052 7.656 1.00 0.00 C flip ATOM 379 NE2 HIS A 25 -2.790 -2.043 7.281 1.00 0.00 N flip ATOM 0 H HIS A 25 0.642 -5.499 5.301 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.585 -6.277 7.195 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.312 -4.821 4.503 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.868 -5.328 5.130 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.022 -3.456 7.108 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.039 -3.285 6.020 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.010 -1.349 8.307 1.00 0.00 H new ATOM 387 N GLY A 26 -0.337 -8.189 5.144 1.00 0.00 N ATOM 388 CA GLY A 26 -0.483 -9.500 4.449 1.00 0.00 C ATOM 389 C GLY A 26 -0.740 -9.266 2.960 1.00 0.00 C ATOM 390 O GLY A 26 -1.790 -9.594 2.442 1.00 0.00 O ATOM 0 H GLY A 26 0.624 -7.897 5.323 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.419 -10.097 4.583 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.306 -10.065 4.886 1.00 0.00 H new ATOM 394 N ARG A 27 0.209 -8.700 2.266 1.00 0.00 N ATOM 395 CA ARG A 27 0.018 -8.444 0.810 1.00 0.00 C ATOM 396 C ARG A 27 1.271 -8.855 0.033 1.00 0.00 C ATOM 397 O ARG A 27 2.229 -9.347 0.596 1.00 0.00 O ATOM 398 CB ARG A 27 -0.210 -6.936 0.700 1.00 0.00 C ATOM 399 CG ARG A 27 -1.662 -6.667 0.298 1.00 0.00 C ATOM 400 CD ARG A 27 -2.602 -7.415 1.244 1.00 0.00 C ATOM 401 NE ARG A 27 -3.904 -6.701 1.137 1.00 0.00 N ATOM 402 CZ ARG A 27 -4.965 -7.185 1.723 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.129 -8.477 1.810 1.00 0.00 N ATOM 404 NH2 ARG A 27 -5.860 -6.379 2.223 1.00 0.00 N ATOM 0 H ARG A 27 1.109 -8.404 2.644 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.814 -9.013 0.396 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.010 -6.454 1.652 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.468 -6.508 -0.038 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.868 -5.597 0.335 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.831 -6.989 -0.729 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.701 -8.462 0.956 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.226 -7.400 2.267 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.967 -5.833 0.605 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.428 -9.107 1.420 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.958 -8.856 2.268 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.731 -5.369 2.156 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.689 -6.758 2.681 1.00 0.00 H new ATOM 418 N SER A 28 1.272 -8.658 -1.258 1.00 0.00 N ATOM 419 CA SER A 28 2.464 -9.038 -2.069 1.00 0.00 C ATOM 420 C SER A 28 3.464 -7.880 -2.113 1.00 0.00 C ATOM 421 O SER A 28 4.361 -7.790 -1.298 1.00 0.00 O ATOM 422 CB SER A 28 1.917 -9.327 -3.466 1.00 0.00 C ATOM 423 OG SER A 28 1.312 -10.612 -3.477 1.00 0.00 O ATOM 0 H SER A 28 0.500 -8.251 -1.785 1.00 0.00 H new ATOM 0 HA SER A 28 2.990 -9.897 -1.652 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.188 -8.567 -3.748 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.722 -9.285 -4.200 1.00 0.00 H new ATOM 0 HG SER A 28 0.959 -10.800 -4.372 1.00 0.00 H new ATOM 429 N GLY A 29 3.318 -6.993 -3.058 1.00 0.00 N ATOM 430 CA GLY A 29 4.259 -5.840 -3.154 1.00 0.00 C ATOM 431 C GLY A 29 3.488 -4.585 -3.562 1.00 0.00 C ATOM 432 O GLY A 29 2.546 -4.644 -4.326 1.00 0.00 O ATOM 0 H GLY A 29 2.587 -7.016 -3.769 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.754 -5.680 -2.196 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.039 -6.054 -3.884 1.00 0.00 H new ATOM 436 N TYR A 30 3.877 -3.446 -3.057 1.00 0.00 N ATOM 437 CA TYR A 30 3.163 -2.187 -3.417 1.00 0.00 C ATOM 438 C TYR A 30 2.899 -2.141 -4.926 1.00 0.00 C ATOM 439 O TYR A 30 3.806 -2.257 -5.728 1.00 0.00 O ATOM 440 CB TYR A 30 4.113 -1.062 -2.996 1.00 0.00 C ATOM 441 CG TYR A 30 5.254 -0.961 -3.981 1.00 0.00 C ATOM 442 CD1 TYR A 30 6.235 -1.959 -4.021 1.00 0.00 C ATOM 443 CD2 TYR A 30 5.330 0.130 -4.855 1.00 0.00 C ATOM 444 CE1 TYR A 30 7.292 -1.866 -4.933 1.00 0.00 C ATOM 445 CE2 TYR A 30 6.388 0.224 -5.767 1.00 0.00 C ATOM 446 CZ TYR A 30 7.368 -0.774 -5.807 1.00 0.00 C ATOM 447 OH TYR A 30 8.411 -0.682 -6.706 1.00 0.00 O ATOM 0 H TYR A 30 4.658 -3.332 -2.411 1.00 0.00 H new ATOM 0 HA TYR A 30 2.193 -2.104 -2.927 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.574 -0.116 -2.952 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.500 -1.256 -1.996 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.176 -2.801 -3.347 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.572 0.899 -4.826 1.00 0.00 H new ATOM 0 HE1 TYR A 30 8.049 -2.636 -4.963 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.448 1.067 -6.440 1.00 0.00 H new ATOM 0 HH TYR A 30 8.313 0.135 -7.238 1.00 0.00 H new ATOM 457 N ALA A 31 1.664 -1.972 -5.321 1.00 0.00 N ATOM 458 CA ALA A 31 1.348 -1.920 -6.779 1.00 0.00 C ATOM 459 C ALA A 31 1.274 -0.476 -7.256 1.00 0.00 C ATOM 460 O ALA A 31 1.997 -0.060 -8.139 1.00 0.00 O ATOM 461 CB ALA A 31 -0.030 -2.564 -6.922 1.00 0.00 C ATOM 0 H ALA A 31 0.863 -1.868 -4.699 1.00 0.00 H new ATOM 0 HA ALA A 31 2.111 -2.428 -7.368 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.326 -2.560 -7.971 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.009 -3.591 -6.560 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.757 -2.001 -6.337 1.00 0.00 H new ATOM 467 N TYR A 32 0.376 0.282 -6.697 1.00 0.00 N ATOM 468 CA TYR A 32 0.219 1.692 -7.138 1.00 0.00 C ATOM 469 C TYR A 32 -0.862 2.385 -6.306 1.00 0.00 C ATOM 470 O TYR A 32 -1.715 1.745 -5.728 1.00 0.00 O ATOM 471 CB TYR A 32 -0.222 1.579 -8.599 1.00 0.00 C ATOM 472 CG TYR A 32 -1.261 0.483 -8.727 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.611 0.773 -8.502 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.873 -0.822 -9.068 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.575 -0.235 -8.618 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.839 -1.829 -9.184 1.00 0.00 C ATOM 477 CZ TYR A 32 -3.189 -1.536 -8.961 1.00 0.00 C ATOM 478 OH TYR A 32 -4.140 -2.530 -9.076 1.00 0.00 O ATOM 0 H TYR A 32 -0.256 -0.014 -5.953 1.00 0.00 H new ATOM 0 HA TYR A 32 1.131 2.277 -7.021 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.635 2.528 -8.940 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.636 1.358 -9.234 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.910 1.777 -8.238 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.169 -1.049 -9.241 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.616 -0.009 -8.443 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.542 -2.834 -9.446 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.704 -3.373 -9.321 1.00 0.00 H new ATOM 488 N CYS A 33 -0.841 3.687 -6.246 1.00 0.00 N ATOM 489 CA CYS A 33 -1.879 4.408 -5.456 1.00 0.00 C ATOM 490 C CYS A 33 -2.874 5.081 -6.401 1.00 0.00 C ATOM 491 O CYS A 33 -2.573 6.072 -7.037 1.00 0.00 O ATOM 492 CB CYS A 33 -1.114 5.452 -4.644 1.00 0.00 C ATOM 493 SG CYS A 33 -1.153 5.000 -2.891 1.00 0.00 S ATOM 0 H CYS A 33 -0.153 4.282 -6.708 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.450 3.739 -4.811 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.083 5.515 -4.992 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.559 6.437 -4.787 1.00 0.00 H new ATOM 498 N SER A 34 -4.058 4.547 -6.500 1.00 0.00 N ATOM 499 CA SER A 34 -5.076 5.148 -7.406 1.00 0.00 C ATOM 500 C SER A 34 -6.151 5.868 -6.588 1.00 0.00 C ATOM 501 O SER A 34 -6.600 5.380 -5.569 1.00 0.00 O ATOM 502 CB SER A 34 -5.673 3.963 -8.169 1.00 0.00 C ATOM 503 OG SER A 34 -7.090 3.984 -8.045 1.00 0.00 O ATOM 0 H SER A 34 -4.366 3.718 -5.992 1.00 0.00 H new ATOM 0 HA SER A 34 -4.648 5.889 -8.081 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.389 4.013 -9.220 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.277 3.027 -7.776 1.00 0.00 H new ATOM 0 HG SER A 34 -7.472 3.226 -8.535 1.00 0.00 H new ATOM 509 N GLY A 35 -6.564 7.027 -7.022 1.00 0.00 N ATOM 510 CA GLY A 35 -7.607 7.776 -6.267 1.00 0.00 C ATOM 511 C GLY A 35 -7.277 7.741 -4.774 1.00 0.00 C ATOM 512 O GLY A 35 -6.129 7.662 -4.385 1.00 0.00 O ATOM 0 H GLY A 35 -6.224 7.487 -7.866 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.654 8.807 -6.616 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.588 7.334 -6.444 1.00 0.00 H new ATOM 516 N GLY A 36 -8.274 7.798 -3.935 1.00 0.00 N ATOM 517 CA GLY A 36 -8.014 7.766 -2.468 1.00 0.00 C ATOM 518 C GLY A 36 -7.915 6.314 -1.998 1.00 0.00 C ATOM 519 O GLY A 36 -8.528 5.924 -1.024 1.00 0.00 O ATOM 0 H GLY A 36 -9.256 7.865 -4.201 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.090 8.297 -2.240 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -8.815 8.278 -1.935 1.00 0.00 H new ATOM 523 N GLY A 37 -7.149 5.511 -2.684 1.00 0.00 N ATOM 524 CA GLY A 37 -7.012 4.084 -2.276 1.00 0.00 C ATOM 525 C GLY A 37 -5.841 3.451 -3.029 1.00 0.00 C ATOM 526 O GLY A 37 -5.665 3.663 -4.212 1.00 0.00 O ATOM 0 H GLY A 37 -6.613 5.781 -3.509 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.847 4.016 -1.201 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.933 3.542 -2.492 1.00 0.00 H new ATOM 530 N MET A 38 -5.037 2.678 -2.354 1.00 0.00 N ATOM 531 CA MET A 38 -3.878 2.035 -3.034 1.00 0.00 C ATOM 532 C MET A 38 -4.164 0.553 -3.282 1.00 0.00 C ATOM 533 O MET A 38 -5.136 0.008 -2.797 1.00 0.00 O ATOM 534 CB MET A 38 -2.709 2.201 -2.065 1.00 0.00 C ATOM 535 CG MET A 38 -1.401 1.849 -2.776 1.00 0.00 C ATOM 536 SD MET A 38 0.001 2.309 -1.728 1.00 0.00 S ATOM 537 CE MET A 38 0.887 0.736 -1.832 1.00 0.00 C ATOM 0 H MET A 38 -5.132 2.464 -1.361 1.00 0.00 H new ATOM 0 HA MET A 38 -3.669 2.483 -4.005 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.671 3.226 -1.697 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.848 1.556 -1.197 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.370 0.782 -2.995 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.342 2.372 -3.731 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.747 0.758 -1.163 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.221 -0.077 -1.541 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.228 0.577 -2.855 1.00 0.00 H new ATOM 547 N TYR A 39 -3.326 -0.105 -4.036 1.00 0.00 N ATOM 548 CA TYR A 39 -3.549 -1.550 -4.319 1.00 0.00 C ATOM 549 C TYR A 39 -2.212 -2.293 -4.379 1.00 0.00 C ATOM 550 O TYR A 39 -1.187 -1.720 -4.691 1.00 0.00 O ATOM 551 CB TYR A 39 -4.243 -1.578 -5.680 1.00 0.00 C ATOM 552 CG TYR A 39 -5.481 -0.716 -5.625 1.00 0.00 C ATOM 553 CD1 TYR A 39 -6.699 -1.270 -5.218 1.00 0.00 C ATOM 554 CD2 TYR A 39 -5.410 0.637 -5.977 1.00 0.00 C ATOM 555 CE1 TYR A 39 -7.848 -0.473 -5.163 1.00 0.00 C ATOM 556 CE2 TYR A 39 -6.558 1.435 -5.923 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.778 0.880 -5.515 1.00 0.00 C ATOM 558 OH TYR A 39 -8.910 1.666 -5.462 1.00 0.00 O ATOM 0 H TYR A 39 -2.495 0.298 -4.469 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.143 -2.037 -3.546 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.567 -1.215 -6.454 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.510 -2.601 -5.944 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -6.753 -2.314 -4.946 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -4.469 1.065 -6.290 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -8.788 -0.902 -4.849 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -6.504 2.479 -6.196 1.00 0.00 H new ATOM 0 HH TYR A 39 -8.687 2.580 -5.737 1.00 0.00 H new ATOM 568 N CYS A 40 -2.215 -3.563 -4.082 1.00 0.00 N ATOM 569 CA CYS A 40 -0.941 -4.340 -4.123 1.00 0.00 C ATOM 570 C CYS A 40 -1.006 -5.413 -5.214 1.00 0.00 C ATOM 571 O CYS A 40 -2.061 -5.909 -5.550 1.00 0.00 O ATOM 572 CB CYS A 40 -0.825 -4.986 -2.743 1.00 0.00 C ATOM 573 SG CYS A 40 0.860 -4.776 -2.118 1.00 0.00 S ATOM 0 H CYS A 40 -3.042 -4.097 -3.813 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.082 -3.709 -4.352 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.538 -4.531 -2.056 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.072 -6.046 -2.804 1.00 0.00 H new