USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 495 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 28 HIS HD1 : A 28 HIS ND1 : A 67 ZNZN :(H bumps) USER MOD Set 1.1: A 12 THR OG1 : rot -50:sc= -0.962 USER MOD Set 1.2: A 33 SER OG : rot 137:sc= 0.0243 USER MOD Single : A 1 MET CE :methyl 163:sc= -0.586 (180deg=-2.15!) USER MOD Single : A 1 MET N :NH3+ 158:sc= -0.295 (180deg=-1.7!) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 140:sc= -0.681 (180deg=-1.37) USER MOD Single : A 11 THR OG1 : rot 180:sc= -3.42! USER MOD Single : A 13 LYS NZ :NH3+ 143:sc= -5.5! (180deg=-10.7!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.813 K(o=-0.81,f=-2!) USER MOD Single : A 18 SER OG : rot -49:sc= -0.451! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl -122:sc= -0.356 (180deg=-3.58!) USER MOD Single : A 24 ASN : amide:sc= -2.01 K(o=-2,f=-5.4!) USER MOD Single : A 29 THR OG1 : rot 35:sc= 0.644 USER MOD Single : A 45 ASN : amide:sc= -2.8! C(o=-2.8!,f=-4.4!) USER MOD Single : A 51 THR OG1 : rot 117:sc= 0.523 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -13! C(o=-13!,f=-20!) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=-0.085) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.810 -3.376 -9.316 1.00 0.00 N ATOM 2 CA MET A 1 -12.108 -2.238 -8.657 1.00 0.00 C ATOM 3 C MET A 1 -12.165 -2.392 -7.134 1.00 0.00 C ATOM 4 O MET A 1 -11.904 -1.464 -6.396 1.00 0.00 O ATOM 5 CB MET A 1 -12.873 -0.989 -9.098 1.00 0.00 C ATOM 6 CG MET A 1 -14.377 -1.244 -8.984 1.00 0.00 C ATOM 7 SD MET A 1 -15.269 0.322 -9.155 1.00 0.00 S ATOM 8 CE MET A 1 -14.274 1.002 -10.505 1.00 0.00 C ATOM 0 H1 MET A 1 -13.094 -3.099 -10.277 1.00 0.00 H new ATOM 0 H2 MET A 1 -12.171 -4.195 -9.367 1.00 0.00 H new ATOM 0 H3 MET A 1 -13.655 -3.629 -8.765 1.00 0.00 H new ATOM 0 HA MET A 1 -11.055 -2.188 -8.933 1.00 0.00 H new ATOM 0 HB2 MET A 1 -12.590 -0.138 -8.478 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.614 -0.735 -10.126 1.00 0.00 H new ATOM 0 HG2 MET A 1 -14.698 -1.944 -9.756 1.00 0.00 H new ATOM 0 HG3 MET A 1 -14.607 -1.703 -8.022 1.00 0.00 H new ATOM 0 HE1 MET A 1 -14.814 1.822 -10.978 1.00 0.00 H new ATOM 0 HE2 MET A 1 -13.328 1.371 -10.109 1.00 0.00 H new ATOM 0 HE3 MET A 1 -14.080 0.223 -11.242 1.00 0.00 H new ATOM 20 N ASP A 2 -12.505 -3.559 -6.660 1.00 0.00 N ATOM 21 CA ASP A 2 -12.579 -3.772 -5.186 1.00 0.00 C ATOM 22 C ASP A 2 -11.770 -5.010 -4.792 1.00 0.00 C ATOM 23 O ASP A 2 -10.795 -4.925 -4.071 1.00 0.00 O ATOM 24 CB ASP A 2 -14.064 -3.984 -4.890 1.00 0.00 C ATOM 25 CG ASP A 2 -14.891 -2.940 -5.642 1.00 0.00 C ATOM 26 OD1 ASP A 2 -14.400 -1.836 -5.813 1.00 0.00 O ATOM 27 OD2 ASP A 2 -15.999 -3.261 -6.036 1.00 0.00 O ATOM 0 H ASP A 2 -12.735 -4.374 -7.229 1.00 0.00 H new ATOM 0 HA ASP A 2 -12.169 -2.932 -4.625 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -14.366 -4.987 -5.191 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -14.247 -3.904 -3.818 1.00 0.00 H new ATOM 32 N ASP A 3 -12.167 -6.162 -5.260 1.00 0.00 N ATOM 33 CA ASP A 3 -11.421 -7.406 -4.916 1.00 0.00 C ATOM 34 C ASP A 3 -11.423 -7.626 -3.401 1.00 0.00 C ATOM 35 O ASP A 3 -12.366 -7.284 -2.714 1.00 0.00 O ATOM 36 CB ASP A 3 -9.998 -7.169 -5.421 1.00 0.00 C ATOM 37 CG ASP A 3 -9.381 -8.499 -5.856 1.00 0.00 C ATOM 38 OD1 ASP A 3 -10.093 -9.294 -6.448 1.00 0.00 O ATOM 39 OD2 ASP A 3 -8.207 -8.700 -5.593 1.00 0.00 O ATOM 0 H ASP A 3 -12.976 -6.296 -5.866 1.00 0.00 H new ATOM 0 HA ASP A 3 -11.871 -8.292 -5.365 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -10.010 -6.471 -6.258 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -9.393 -6.715 -4.636 1.00 0.00 H new ATOM 44 N GLN A 4 -10.375 -8.199 -2.877 1.00 0.00 N ATOM 45 CA GLN A 4 -10.313 -8.448 -1.408 1.00 0.00 C ATOM 46 C GLN A 4 -10.187 -7.125 -0.646 1.00 0.00 C ATOM 47 O GLN A 4 -10.256 -7.089 0.567 1.00 0.00 O ATOM 48 CB GLN A 4 -9.059 -9.302 -1.206 1.00 0.00 C ATOM 49 CG GLN A 4 -8.815 -9.509 0.290 1.00 0.00 C ATOM 50 CD GLN A 4 -7.491 -10.250 0.494 1.00 0.00 C ATOM 51 OE1 GLN A 4 -7.432 -11.457 0.375 1.00 0.00 O ATOM 52 NE2 GLN A 4 -6.418 -9.571 0.799 1.00 0.00 N ATOM 0 H GLN A 4 -9.557 -8.506 -3.403 1.00 0.00 H new ATOM 0 HA GLN A 4 -11.211 -8.942 -1.037 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.179 -10.265 -1.702 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.197 -8.814 -1.661 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.788 -8.547 0.801 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -9.634 -10.079 0.727 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.467 -8.557 0.899 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -5.531 -10.055 0.937 1.00 0.00 H new ATOM 61 N GLY A 5 -9.999 -6.038 -1.343 1.00 0.00 N ATOM 62 CA GLY A 5 -9.864 -4.728 -0.648 1.00 0.00 C ATOM 63 C GLY A 5 -8.423 -4.563 -0.161 1.00 0.00 C ATOM 64 O GLY A 5 -7.830 -5.495 0.343 1.00 0.00 O ATOM 0 H GLY A 5 -9.933 -6.001 -2.360 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -10.127 -3.915 -1.325 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -10.553 -4.677 0.195 1.00 0.00 H new ATOM 68 N CYS A 6 -7.857 -3.391 -0.318 1.00 0.00 N ATOM 69 CA CYS A 6 -6.458 -3.145 0.129 1.00 0.00 C ATOM 70 C CYS A 6 -6.091 -3.971 1.380 1.00 0.00 C ATOM 71 O CYS A 6 -6.947 -4.394 2.132 1.00 0.00 O ATOM 72 CB CYS A 6 -6.457 -1.646 0.457 1.00 0.00 C ATOM 73 SG CYS A 6 -5.444 -1.338 1.924 1.00 0.00 S ATOM 0 H CYS A 6 -8.315 -2.585 -0.744 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.727 -3.433 -0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.068 -1.080 -0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.477 -1.302 0.630 1.00 0.00 H new ATOM 78 N PRO A 7 -4.802 -4.111 1.577 1.00 0.00 N ATOM 79 CA PRO A 7 -4.268 -4.826 2.754 1.00 0.00 C ATOM 80 C PRO A 7 -4.077 -3.856 3.937 1.00 0.00 C ATOM 81 O PRO A 7 -4.742 -3.963 4.949 1.00 0.00 O ATOM 82 CB PRO A 7 -2.921 -5.343 2.261 1.00 0.00 C ATOM 83 CG PRO A 7 -2.510 -4.418 1.150 1.00 0.00 C ATOM 84 CD PRO A 7 -3.725 -3.632 0.708 1.00 0.00 C ATOM 0 HA PRO A 7 -4.927 -5.616 3.114 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.184 -5.342 3.064 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.003 -6.370 1.905 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.725 -3.743 1.490 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.102 -4.987 0.315 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.568 -2.559 0.823 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.953 -3.810 -0.343 1.00 0.00 H new ATOM 92 N ARG A 8 -3.165 -2.915 3.821 1.00 0.00 N ATOM 93 CA ARG A 8 -2.926 -1.946 4.943 1.00 0.00 C ATOM 94 C ARG A 8 -4.204 -1.155 5.253 1.00 0.00 C ATOM 95 O ARG A 8 -4.843 -1.356 6.266 1.00 0.00 O ATOM 96 CB ARG A 8 -1.818 -1.005 4.443 1.00 0.00 C ATOM 97 CG ARG A 8 -0.964 -0.538 5.621 1.00 0.00 C ATOM 98 CD ARG A 8 0.461 -0.271 5.140 1.00 0.00 C ATOM 99 NE ARG A 8 1.006 0.734 6.094 1.00 0.00 N ATOM 100 CZ ARG A 8 1.181 0.417 7.349 1.00 0.00 C ATOM 101 NH1 ARG A 8 1.324 -0.833 7.692 1.00 0.00 N ATOM 102 NH2 ARG A 8 1.214 1.351 8.259 1.00 0.00 N ATOM 0 H ARG A 8 -2.577 -2.777 2.999 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.639 -2.456 5.863 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.195 -1.519 3.711 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.259 -0.145 3.938 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.388 0.367 6.056 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.959 -1.296 6.404 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.057 -1.184 5.145 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.468 0.109 4.119 1.00 0.00 H new ATOM 0 HE ARG A 8 1.243 1.671 5.767 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.299 -1.563 6.980 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.461 -1.080 8.672 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.103 2.329 7.991 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.351 1.104 9.239 1.00 0.00 H new ATOM 116 N CYS A 9 -4.584 -0.269 4.376 1.00 0.00 N ATOM 117 CA CYS A 9 -5.838 0.533 4.605 1.00 0.00 C ATOM 118 C CYS A 9 -7.023 -0.154 3.927 1.00 0.00 C ATOM 119 O CYS A 9 -7.766 0.471 3.201 1.00 0.00 O ATOM 120 CB CYS A 9 -5.644 1.937 3.975 1.00 0.00 C ATOM 121 SG CYS A 9 -4.143 2.090 2.942 1.00 0.00 S ATOM 0 H CYS A 9 -4.088 -0.059 3.510 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.033 0.615 5.674 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.517 2.174 3.367 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.600 2.679 4.773 1.00 0.00 H new ATOM 126 N LYS A 10 -7.165 -1.446 4.101 1.00 0.00 N ATOM 127 CA LYS A 10 -8.265 -2.185 3.405 1.00 0.00 C ATOM 128 C LYS A 10 -9.528 -1.318 3.300 1.00 0.00 C ATOM 129 O LYS A 10 -10.340 -1.247 4.199 1.00 0.00 O ATOM 130 CB LYS A 10 -8.479 -3.469 4.231 1.00 0.00 C ATOM 131 CG LYS A 10 -9.560 -3.278 5.298 1.00 0.00 C ATOM 132 CD LYS A 10 -9.525 -4.450 6.280 1.00 0.00 C ATOM 133 CE LYS A 10 -8.126 -4.566 6.890 1.00 0.00 C ATOM 134 NZ LYS A 10 -7.484 -5.698 6.166 1.00 0.00 N ATOM 0 H LYS A 10 -6.567 -2.020 4.695 1.00 0.00 H new ATOM 0 HA LYS A 10 -8.015 -2.434 2.374 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.762 -4.286 3.568 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.542 -3.756 4.708 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.399 -2.340 5.830 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.541 -3.213 4.828 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.265 -4.301 7.067 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.787 -5.375 5.767 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.561 -3.643 6.760 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.177 -4.761 7.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.489 -5.467 5.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.532 -6.556 6.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.982 -5.863 5.268 1.00 0.00 H new ATOM 148 N THR A 11 -9.692 -0.622 2.203 1.00 0.00 N ATOM 149 CA THR A 11 -10.897 0.240 2.083 1.00 0.00 C ATOM 150 C THR A 11 -10.987 0.911 0.704 1.00 0.00 C ATOM 151 O THR A 11 -12.039 1.016 0.118 1.00 0.00 O ATOM 152 CB THR A 11 -10.695 1.297 3.181 1.00 0.00 C ATOM 153 OG1 THR A 11 -11.953 1.826 3.574 1.00 0.00 O ATOM 154 CG2 THR A 11 -9.800 2.433 2.666 1.00 0.00 C ATOM 0 H THR A 11 -9.057 -0.615 1.405 1.00 0.00 H new ATOM 0 HA THR A 11 -11.820 -0.329 2.190 1.00 0.00 H new ATOM 0 HB THR A 11 -10.214 0.826 4.038 1.00 0.00 H new ATOM 0 HG1 THR A 11 -11.821 2.498 4.275 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.665 3.175 3.453 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.830 2.029 2.377 1.00 0.00 H new ATOM 0 HG23 THR A 11 -10.269 2.903 1.802 1.00 0.00 H new ATOM 162 N THR A 12 -9.902 1.413 0.213 1.00 0.00 N ATOM 163 CA THR A 12 -9.937 2.144 -1.082 1.00 0.00 C ATOM 164 C THR A 12 -10.716 1.416 -2.202 1.00 0.00 C ATOM 165 O THR A 12 -11.923 1.381 -2.178 1.00 0.00 O ATOM 166 CB THR A 12 -8.479 2.369 -1.439 1.00 0.00 C ATOM 167 OG1 THR A 12 -7.724 2.536 -0.246 1.00 0.00 O ATOM 168 CG2 THR A 12 -8.397 3.635 -2.276 1.00 0.00 C ATOM 0 H THR A 12 -8.983 1.351 0.651 1.00 0.00 H new ATOM 0 HA THR A 12 -10.489 3.079 -0.980 1.00 0.00 H new ATOM 0 HB THR A 12 -8.081 1.519 -1.994 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.157 3.205 0.325 1.00 0.00 H new ATOM 0 HG21 THR A 12 -7.359 3.824 -2.549 1.00 0.00 H new ATOM 0 HG22 THR A 12 -8.993 3.513 -3.180 1.00 0.00 H new ATOM 0 HG23 THR A 12 -8.780 4.477 -1.700 1.00 0.00 H new ATOM 176 N LYS A 13 -10.044 0.906 -3.213 1.00 0.00 N ATOM 177 CA LYS A 13 -10.747 0.255 -4.371 1.00 0.00 C ATOM 178 C LYS A 13 -12.118 -0.331 -4.001 1.00 0.00 C ATOM 179 O LYS A 13 -13.052 -0.238 -4.773 1.00 0.00 O ATOM 180 CB LYS A 13 -9.769 -0.802 -4.898 1.00 0.00 C ATOM 181 CG LYS A 13 -9.941 -2.149 -4.199 1.00 0.00 C ATOM 182 CD LYS A 13 -8.803 -2.325 -3.211 1.00 0.00 C ATOM 183 CE LYS A 13 -8.358 -3.792 -3.207 1.00 0.00 C ATOM 184 NZ LYS A 13 -8.102 -4.124 -4.636 1.00 0.00 N ATOM 0 H LYS A 13 -9.027 0.914 -3.285 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.992 0.989 -5.139 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.918 -0.930 -5.970 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.747 -0.450 -4.758 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.900 -2.189 -3.683 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.938 -2.958 -4.929 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.967 -1.680 -3.483 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.124 -2.028 -2.213 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.461 -3.930 -2.603 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.129 -4.437 -2.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.282 -4.760 -4.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.938 -4.594 -5.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.907 -3.251 -5.166 1.00 0.00 H new ATOM 198 N TYR A 14 -12.278 -0.913 -2.843 1.00 0.00 N ATOM 199 CA TYR A 14 -13.623 -1.451 -2.504 1.00 0.00 C ATOM 200 C TYR A 14 -14.568 -0.266 -2.279 1.00 0.00 C ATOM 201 O TYR A 14 -15.660 -0.221 -2.807 1.00 0.00 O ATOM 202 CB TYR A 14 -13.433 -2.310 -1.252 1.00 0.00 C ATOM 203 CG TYR A 14 -14.571 -3.295 -1.144 1.00 0.00 C ATOM 204 CD1 TYR A 14 -15.895 -2.851 -1.249 1.00 0.00 C ATOM 205 CD2 TYR A 14 -14.303 -4.655 -0.942 1.00 0.00 C ATOM 206 CE1 TYR A 14 -16.950 -3.767 -1.153 1.00 0.00 C ATOM 207 CE2 TYR A 14 -15.358 -5.570 -0.845 1.00 0.00 C ATOM 208 CZ TYR A 14 -16.681 -5.126 -0.950 1.00 0.00 C ATOM 209 OH TYR A 14 -17.722 -6.028 -0.856 1.00 0.00 O ATOM 0 H TYR A 14 -11.555 -1.037 -2.134 1.00 0.00 H new ATOM 0 HA TYR A 14 -14.062 -2.064 -3.291 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -12.482 -2.840 -1.302 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -13.399 -1.677 -0.365 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -16.102 -1.802 -1.404 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -13.282 -4.998 -0.861 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -17.971 -3.425 -1.236 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -15.151 -6.618 -0.689 1.00 0.00 H new ATOM 0 HH TYR A 14 -17.363 -6.929 -0.717 1.00 0.00 H new ATOM 219 N ARG A 15 -14.122 0.721 -1.553 1.00 0.00 N ATOM 220 CA ARG A 15 -14.951 1.944 -1.348 1.00 0.00 C ATOM 221 C ARG A 15 -14.654 2.923 -2.486 1.00 0.00 C ATOM 222 O ARG A 15 -15.534 3.387 -3.183 1.00 0.00 O ATOM 223 CB ARG A 15 -14.481 2.536 -0.022 1.00 0.00 C ATOM 224 CG ARG A 15 -15.056 1.718 1.135 1.00 0.00 C ATOM 225 CD ARG A 15 -13.907 1.068 1.906 1.00 0.00 C ATOM 226 NE ARG A 15 -13.692 -0.251 1.245 1.00 0.00 N ATOM 227 CZ ARG A 15 -14.348 -1.299 1.667 1.00 0.00 C ATOM 228 NH1 ARG A 15 -13.843 -2.050 2.609 1.00 0.00 N ATOM 229 NH2 ARG A 15 -15.509 -1.595 1.149 1.00 0.00 N ATOM 0 H ARG A 15 -13.213 0.734 -1.090 1.00 0.00 H new ATOM 0 HA ARG A 15 -16.021 1.734 -1.336 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -13.392 2.534 0.023 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -14.802 3.575 0.059 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -15.638 2.360 1.797 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -15.734 0.954 0.755 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -13.007 1.681 1.863 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -14.159 0.945 2.959 1.00 0.00 H new ATOM 0 HE ARG A 15 -13.037 -0.335 0.468 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.937 -1.818 3.015 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -14.355 -2.868 2.938 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -15.904 -1.008 0.414 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -16.021 -2.413 1.479 1.00 0.00 H new ATOM 243 N ASN A 16 -13.395 3.221 -2.669 1.00 0.00 N ATOM 244 CA ASN A 16 -12.966 4.153 -3.749 1.00 0.00 C ATOM 245 C ASN A 16 -13.009 3.439 -5.105 1.00 0.00 C ATOM 246 O ASN A 16 -12.358 2.437 -5.291 1.00 0.00 O ATOM 247 CB ASN A 16 -11.516 4.491 -3.394 1.00 0.00 C ATOM 248 CG ASN A 16 -11.419 5.880 -2.774 1.00 0.00 C ATOM 249 OD1 ASN A 16 -12.417 6.495 -2.452 1.00 0.00 O ATOM 250 ND2 ASN A 16 -10.236 6.404 -2.595 1.00 0.00 N ATOM 0 H ASN A 16 -12.632 2.849 -2.103 1.00 0.00 H new ATOM 0 HA ASN A 16 -13.604 5.033 -3.822 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.125 3.749 -2.698 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.897 4.444 -4.290 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.147 7.333 -2.183 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.402 5.884 -2.867 1.00 0.00 H new ATOM 257 N PRO A 17 -13.772 3.969 -6.013 1.00 0.00 N ATOM 258 CA PRO A 17 -13.878 3.375 -7.354 1.00 0.00 C ATOM 259 C PRO A 17 -12.958 4.099 -8.348 1.00 0.00 C ATOM 260 O PRO A 17 -13.325 4.326 -9.484 1.00 0.00 O ATOM 261 CB PRO A 17 -15.339 3.634 -7.704 1.00 0.00 C ATOM 262 CG PRO A 17 -15.742 4.842 -6.887 1.00 0.00 C ATOM 263 CD PRO A 17 -14.635 5.135 -5.895 1.00 0.00 C ATOM 0 HA PRO A 17 -13.589 2.325 -7.389 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -15.459 3.824 -8.771 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -15.960 2.771 -7.462 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -15.908 5.702 -7.536 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -16.680 4.652 -6.365 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -14.106 6.055 -6.141 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -15.021 5.251 -4.882 1.00 0.00 H new ATOM 271 N SER A 18 -11.775 4.467 -7.941 1.00 0.00 N ATOM 272 CA SER A 18 -10.863 5.177 -8.887 1.00 0.00 C ATOM 273 C SER A 18 -9.421 5.176 -8.371 1.00 0.00 C ATOM 274 O SER A 18 -8.812 6.215 -8.211 1.00 0.00 O ATOM 275 CB SER A 18 -11.402 6.604 -8.955 1.00 0.00 C ATOM 276 OG SER A 18 -12.820 6.567 -9.063 1.00 0.00 O ATOM 0 H SER A 18 -11.401 4.310 -7.005 1.00 0.00 H new ATOM 0 HA SER A 18 -10.840 4.693 -9.864 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.108 7.159 -8.064 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.974 7.126 -9.811 1.00 0.00 H new ATOM 0 HG SER A 18 -13.078 5.938 -9.769 1.00 0.00 H new ATOM 282 N LEU A 19 -8.866 4.024 -8.114 1.00 0.00 N ATOM 283 CA LEU A 19 -7.453 3.981 -7.614 1.00 0.00 C ATOM 284 C LEU A 19 -6.653 2.851 -8.282 1.00 0.00 C ATOM 285 O LEU A 19 -6.851 2.535 -9.438 1.00 0.00 O ATOM 286 CB LEU A 19 -7.568 3.756 -6.097 1.00 0.00 C ATOM 287 CG LEU A 19 -8.490 2.565 -5.752 1.00 0.00 C ATOM 288 CD1 LEU A 19 -9.936 3.026 -5.802 1.00 0.00 C ATOM 289 CD2 LEU A 19 -8.313 1.392 -6.724 1.00 0.00 C ATOM 0 H LEU A 19 -9.319 3.117 -8.225 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.917 4.901 -7.850 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.576 3.578 -5.682 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.953 4.660 -5.625 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.221 2.218 -4.754 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -10.593 2.191 -5.560 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.087 3.828 -5.080 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.167 3.391 -6.803 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.982 0.580 -6.440 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.549 1.720 -7.736 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.281 1.042 -6.688 1.00 0.00 H new ATOM 301 N LYS A 20 -5.771 2.225 -7.544 1.00 0.00 N ATOM 302 CA LYS A 20 -4.978 1.099 -8.105 1.00 0.00 C ATOM 303 C LYS A 20 -4.007 0.576 -7.045 1.00 0.00 C ATOM 304 O LYS A 20 -3.697 1.253 -6.086 1.00 0.00 O ATOM 305 CB LYS A 20 -4.229 1.676 -9.311 1.00 0.00 C ATOM 306 CG LYS A 20 -3.726 3.086 -8.988 1.00 0.00 C ATOM 307 CD LYS A 20 -2.883 3.610 -10.153 1.00 0.00 C ATOM 308 CE LYS A 20 -3.762 4.444 -11.086 1.00 0.00 C ATOM 309 NZ LYS A 20 -2.840 5.449 -11.685 1.00 0.00 N ATOM 0 H LYS A 20 -5.568 2.451 -6.570 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.604 0.259 -8.405 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.389 1.032 -9.570 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.888 1.706 -10.179 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.570 3.752 -8.808 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.132 3.071 -8.074 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.059 4.215 -9.776 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.442 2.777 -10.700 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.223 3.823 -11.854 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.572 4.927 -10.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.370 6.060 -12.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.422 6.030 -10.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.084 4.960 -12.205 1.00 0.00 H new ATOM 323 N LEU A 21 -3.545 -0.634 -7.197 1.00 0.00 N ATOM 324 CA LEU A 21 -2.616 -1.213 -6.181 1.00 0.00 C ATOM 325 C LEU A 21 -1.210 -1.369 -6.768 1.00 0.00 C ATOM 326 O LEU A 21 -1.049 -1.809 -7.889 1.00 0.00 O ATOM 327 CB LEU A 21 -3.208 -2.591 -5.860 1.00 0.00 C ATOM 328 CG LEU A 21 -4.438 -2.473 -4.941 1.00 0.00 C ATOM 329 CD1 LEU A 21 -5.226 -1.182 -5.225 1.00 0.00 C ATOM 330 CD2 LEU A 21 -5.349 -3.673 -5.185 1.00 0.00 C ATOM 0 H LEU A 21 -3.769 -1.248 -7.980 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.523 -0.580 -5.298 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.490 -3.092 -6.786 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.451 -3.211 -5.380 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.097 -2.447 -3.906 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.088 -1.128 -4.560 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.583 -0.318 -5.056 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.566 -1.184 -6.261 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.225 -3.602 -4.540 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.666 -3.683 -6.228 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.808 -4.592 -4.962 1.00 0.00 H new ATOM 342 N MET A 22 -0.185 -1.014 -6.032 1.00 0.00 N ATOM 343 CA MET A 22 1.190 -1.155 -6.582 1.00 0.00 C ATOM 344 C MET A 22 1.906 -2.339 -5.933 1.00 0.00 C ATOM 345 O MET A 22 1.864 -2.527 -4.734 1.00 0.00 O ATOM 346 CB MET A 22 1.932 0.153 -6.261 1.00 0.00 C ATOM 347 CG MET A 22 0.976 1.221 -5.708 1.00 0.00 C ATOM 348 SD MET A 22 1.847 2.801 -5.571 1.00 0.00 S ATOM 349 CE MET A 22 0.389 3.871 -5.634 1.00 0.00 C ATOM 0 H MET A 22 -0.244 -0.638 -5.086 1.00 0.00 H new ATOM 0 HA MET A 22 1.161 -1.338 -7.656 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.720 -0.043 -5.534 1.00 0.00 H new ATOM 0 HB3 MET A 22 2.417 0.528 -7.162 1.00 0.00 H new ATOM 0 HG2 MET A 22 0.112 1.326 -6.365 1.00 0.00 H new ATOM 0 HG3 MET A 22 0.599 0.916 -4.732 1.00 0.00 H new ATOM 0 HE1 MET A 22 0.482 4.563 -6.471 1.00 0.00 H new ATOM 0 HE2 MET A 22 -0.505 3.261 -5.765 1.00 0.00 H new ATOM 0 HE3 MET A 22 0.311 4.434 -4.704 1.00 0.00 H new ATOM 359 N VAL A 23 2.569 -3.136 -6.725 1.00 0.00 N ATOM 360 CA VAL A 23 3.300 -4.310 -6.170 1.00 0.00 C ATOM 361 C VAL A 23 4.740 -3.909 -5.835 1.00 0.00 C ATOM 362 O VAL A 23 5.205 -2.859 -6.230 1.00 0.00 O ATOM 363 CB VAL A 23 3.271 -5.355 -7.286 1.00 0.00 C ATOM 364 CG1 VAL A 23 4.353 -6.409 -7.037 1.00 0.00 C ATOM 365 CG2 VAL A 23 1.899 -6.034 -7.310 1.00 0.00 C ATOM 0 H VAL A 23 2.636 -3.024 -7.737 1.00 0.00 H new ATOM 0 HA VAL A 23 2.853 -4.691 -5.252 1.00 0.00 H new ATOM 0 HB VAL A 23 3.457 -4.866 -8.242 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.328 -7.151 -7.835 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.331 -5.929 -7.018 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.171 -6.898 -6.080 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.876 -6.779 -8.105 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.717 -6.520 -6.351 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.126 -5.287 -7.491 1.00 0.00 H new ATOM 375 N ASN A 24 5.447 -4.727 -5.106 1.00 0.00 N ATOM 376 CA ASN A 24 6.852 -4.370 -4.745 1.00 0.00 C ATOM 377 C ASN A 24 7.817 -5.509 -5.086 1.00 0.00 C ATOM 378 O ASN A 24 7.422 -6.563 -5.540 1.00 0.00 O ATOM 379 CB ASN A 24 6.852 -4.100 -3.233 1.00 0.00 C ATOM 380 CG ASN A 24 5.756 -4.913 -2.536 1.00 0.00 C ATOM 381 OD1 ASN A 24 5.776 -6.127 -2.555 1.00 0.00 O ATOM 382 ND2 ASN A 24 4.793 -4.284 -1.917 1.00 0.00 N ATOM 0 H ASN A 24 5.117 -5.622 -4.745 1.00 0.00 H new ATOM 0 HA ASN A 24 7.187 -3.498 -5.307 1.00 0.00 H new ATOM 0 HB2 ASN A 24 7.825 -4.357 -2.813 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.696 -3.037 -3.049 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.057 -4.813 -1.449 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.777 -3.264 -1.902 1.00 0.00 H new ATOM 389 N VAL A 25 9.087 -5.278 -4.880 1.00 0.00 N ATOM 390 CA VAL A 25 10.128 -6.306 -5.188 1.00 0.00 C ATOM 391 C VAL A 25 9.611 -7.738 -4.949 1.00 0.00 C ATOM 392 O VAL A 25 9.337 -8.459 -5.889 1.00 0.00 O ATOM 393 CB VAL A 25 11.300 -5.965 -4.257 1.00 0.00 C ATOM 394 CG1 VAL A 25 10.782 -5.563 -2.873 1.00 0.00 C ATOM 395 CG2 VAL A 25 12.221 -7.177 -4.122 1.00 0.00 C ATOM 0 H VAL A 25 9.454 -4.404 -4.504 1.00 0.00 H new ATOM 0 HA VAL A 25 10.419 -6.285 -6.238 1.00 0.00 H new ATOM 0 HB VAL A 25 11.854 -5.129 -4.685 1.00 0.00 H new ATOM 0 HG11 VAL A 25 11.625 -5.324 -2.224 1.00 0.00 H new ATOM 0 HG12 VAL A 25 10.137 -4.690 -2.966 1.00 0.00 H new ATOM 0 HG13 VAL A 25 10.215 -6.389 -2.443 1.00 0.00 H new ATOM 0 HG21 VAL A 25 13.052 -6.931 -3.460 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.661 -8.015 -3.706 1.00 0.00 H new ATOM 0 HG23 VAL A 25 12.608 -7.451 -5.103 1.00 0.00 H new ATOM 405 N CYS A 26 9.477 -8.170 -3.718 1.00 0.00 N ATOM 406 CA CYS A 26 8.984 -9.562 -3.478 1.00 0.00 C ATOM 407 C CYS A 26 7.786 -9.858 -4.385 1.00 0.00 C ATOM 408 O CYS A 26 7.499 -10.995 -4.699 1.00 0.00 O ATOM 409 CB CYS A 26 8.580 -9.619 -2.000 1.00 0.00 C ATOM 410 SG CYS A 26 7.490 -8.233 -1.609 1.00 0.00 S ATOM 0 H CYS A 26 9.685 -7.627 -2.880 1.00 0.00 H new ATOM 0 HA CYS A 26 9.747 -10.307 -3.703 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.075 -10.561 -1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.468 -9.584 -1.369 1.00 0.00 H new ATOM 415 N GLY A 27 7.091 -8.840 -4.815 1.00 0.00 N ATOM 416 CA GLY A 27 5.920 -9.061 -5.708 1.00 0.00 C ATOM 417 C GLY A 27 4.693 -9.391 -4.864 1.00 0.00 C ATOM 418 O GLY A 27 4.292 -10.533 -4.757 1.00 0.00 O ATOM 0 H GLY A 27 7.284 -7.865 -4.586 1.00 0.00 H new ATOM 0 HA2 GLY A 27 5.733 -8.170 -6.308 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.127 -9.875 -6.402 1.00 0.00 H new ATOM 422 N HIS A 28 4.091 -8.405 -4.260 1.00 0.00 N ATOM 423 CA HIS A 28 2.893 -8.681 -3.425 1.00 0.00 C ATOM 424 C HIS A 28 1.746 -7.730 -3.791 1.00 0.00 C ATOM 425 O HIS A 28 1.046 -7.959 -4.755 1.00 0.00 O ATOM 426 CB HIS A 28 3.366 -8.492 -1.982 1.00 0.00 C ATOM 427 CG HIS A 28 3.609 -9.852 -1.391 1.00 0.00 C ATOM 428 ND1 HIS A 28 4.697 -10.142 -0.576 1.00 0.00 N ATOM 429 CD2 HIS A 28 2.915 -11.029 -1.520 1.00 0.00 C ATOM 430 CE1 HIS A 28 4.621 -11.449 -0.258 1.00 0.00 C ATOM 431 NE2 HIS A 28 3.555 -12.032 -0.805 1.00 0.00 N ATOM 0 H HIS A 28 4.375 -7.427 -4.309 1.00 0.00 H new ATOM 0 HA HIS A 28 2.496 -9.684 -3.579 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.278 -7.896 -1.955 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.616 -7.953 -1.403 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.008 -11.156 -2.092 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.338 -11.963 0.365 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.270 -13.007 -0.717 1.00 0.00 H new ATOM 439 N THR A 29 1.537 -6.672 -3.048 1.00 0.00 N ATOM 440 CA THR A 29 0.419 -5.745 -3.394 1.00 0.00 C ATOM 441 C THR A 29 0.361 -4.568 -2.410 1.00 0.00 C ATOM 442 O THR A 29 0.428 -4.739 -1.209 1.00 0.00 O ATOM 443 CB THR A 29 -0.851 -6.610 -3.298 1.00 0.00 C ATOM 444 OG1 THR A 29 -1.112 -7.204 -4.561 1.00 0.00 O ATOM 445 CG2 THR A 29 -2.058 -5.756 -2.893 1.00 0.00 C ATOM 0 H THR A 29 2.085 -6.413 -2.227 1.00 0.00 H new ATOM 0 HA THR A 29 0.539 -5.305 -4.384 1.00 0.00 H new ATOM 0 HB THR A 29 -0.690 -7.379 -2.543 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.264 -7.414 -5.005 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.945 -6.386 -2.831 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.870 -5.297 -1.922 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.218 -4.976 -3.638 1.00 0.00 H new ATOM 453 N LEU A 30 0.214 -3.379 -2.924 1.00 0.00 N ATOM 454 CA LEU A 30 0.124 -2.172 -2.050 1.00 0.00 C ATOM 455 C LEU A 30 -0.905 -1.214 -2.641 1.00 0.00 C ATOM 456 O LEU A 30 -0.607 -0.443 -3.533 1.00 0.00 O ATOM 457 CB LEU A 30 1.518 -1.553 -2.088 1.00 0.00 C ATOM 458 CG LEU A 30 1.701 -0.600 -0.913 1.00 0.00 C ATOM 459 CD1 LEU A 30 1.770 -1.390 0.385 1.00 0.00 C ATOM 460 CD2 LEU A 30 2.998 0.187 -1.092 1.00 0.00 C ATOM 0 H LEU A 30 0.151 -3.188 -3.924 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.182 -2.402 -1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.274 -2.338 -2.051 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.661 -1.017 -3.026 1.00 0.00 H new ATOM 0 HG LEU A 30 0.856 0.087 -0.875 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.901 -0.704 1.222 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.846 -1.953 0.518 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.613 -2.080 0.346 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.129 0.869 -0.252 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.840 -0.504 -1.133 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.952 0.759 -2.019 1.00 0.00 H new ATOM 472 N CYS A 31 -2.120 -1.272 -2.178 1.00 0.00 N ATOM 473 CA CYS A 31 -3.164 -0.381 -2.749 1.00 0.00 C ATOM 474 C CYS A 31 -2.641 1.037 -2.908 1.00 0.00 C ATOM 475 O CYS A 31 -1.570 1.383 -2.451 1.00 0.00 O ATOM 476 CB CYS A 31 -4.357 -0.442 -1.776 1.00 0.00 C ATOM 477 SG CYS A 31 -4.407 1.014 -0.689 1.00 0.00 S ATOM 0 H CYS A 31 -2.434 -1.894 -1.433 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.462 -0.703 -3.747 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.286 -0.507 -2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.289 -1.346 -1.171 1.00 0.00 H new ATOM 482 N GLU A 32 -3.412 1.861 -3.543 1.00 0.00 N ATOM 483 CA GLU A 32 -2.978 3.279 -3.721 1.00 0.00 C ATOM 484 C GLU A 32 -2.873 3.950 -2.345 1.00 0.00 C ATOM 485 O GLU A 32 -1.944 4.682 -2.067 1.00 0.00 O ATOM 486 CB GLU A 32 -4.051 3.943 -4.600 1.00 0.00 C ATOM 487 CG GLU A 32 -5.327 4.195 -3.792 1.00 0.00 C ATOM 488 CD GLU A 32 -5.961 2.857 -3.409 1.00 0.00 C ATOM 489 OE1 GLU A 32 -6.286 2.096 -4.303 1.00 0.00 O ATOM 490 OE2 GLU A 32 -6.072 2.600 -2.224 1.00 0.00 O ATOM 0 H GLU A 32 -4.318 1.625 -3.947 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.000 3.364 -4.194 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.673 4.885 -4.996 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.275 3.305 -5.455 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.095 4.769 -2.895 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -6.030 4.788 -4.377 1.00 0.00 H new ATOM 497 N SER A 33 -3.817 3.695 -1.483 1.00 0.00 N ATOM 498 CA SER A 33 -3.788 4.292 -0.123 1.00 0.00 C ATOM 499 C SER A 33 -2.685 3.654 0.741 1.00 0.00 C ATOM 500 O SER A 33 -2.409 4.123 1.827 1.00 0.00 O ATOM 501 CB SER A 33 -5.174 4.010 0.475 1.00 0.00 C ATOM 502 OG SER A 33 -6.055 5.072 0.129 1.00 0.00 O ATOM 0 H SER A 33 -4.617 3.090 -1.668 1.00 0.00 H new ATOM 0 HA SER A 33 -3.569 5.359 -0.161 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.560 3.063 0.098 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.104 3.917 1.559 1.00 0.00 H new ATOM 0 HG SER A 33 -6.921 4.703 -0.143 1.00 0.00 H new ATOM 508 N CYS A 34 -2.033 2.604 0.287 1.00 0.00 N ATOM 509 CA CYS A 34 -0.954 2.012 1.134 1.00 0.00 C ATOM 510 C CYS A 34 0.335 2.794 0.922 1.00 0.00 C ATOM 511 O CYS A 34 0.894 3.352 1.843 1.00 0.00 O ATOM 512 CB CYS A 34 -0.746 0.573 0.663 1.00 0.00 C ATOM 513 SG CYS A 34 -1.856 -0.545 1.532 1.00 0.00 S ATOM 0 H CYS A 34 -2.198 2.145 -0.609 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.225 2.045 2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.922 0.507 -0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.288 0.274 0.835 1.00 0.00 H new ATOM 518 N VAL A 35 0.808 2.844 -0.295 1.00 0.00 N ATOM 519 CA VAL A 35 2.059 3.596 -0.575 1.00 0.00 C ATOM 520 C VAL A 35 2.020 4.934 0.178 1.00 0.00 C ATOM 521 O VAL A 35 3.041 5.507 0.501 1.00 0.00 O ATOM 522 CB VAL A 35 2.068 3.795 -2.104 1.00 0.00 C ATOM 523 CG1 VAL A 35 2.740 5.121 -2.468 1.00 0.00 C ATOM 524 CG2 VAL A 35 2.841 2.652 -2.763 1.00 0.00 C ATOM 0 H VAL A 35 0.380 2.396 -1.105 1.00 0.00 H new ATOM 0 HA VAL A 35 2.961 3.079 -0.247 1.00 0.00 H new ATOM 0 HB VAL A 35 1.037 3.806 -2.458 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.737 5.245 -3.551 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.194 5.944 -2.007 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.768 5.120 -2.105 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.847 2.793 -3.844 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.866 2.644 -2.392 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.362 1.703 -2.523 1.00 0.00 H new ATOM 534 N ASP A 36 0.847 5.431 0.463 1.00 0.00 N ATOM 535 CA ASP A 36 0.749 6.725 1.197 1.00 0.00 C ATOM 536 C ASP A 36 0.988 6.519 2.705 1.00 0.00 C ATOM 537 O ASP A 36 1.764 7.225 3.308 1.00 0.00 O ATOM 538 CB ASP A 36 -0.673 7.243 0.893 1.00 0.00 C ATOM 539 CG ASP A 36 -1.589 7.108 2.117 1.00 0.00 C ATOM 540 OD1 ASP A 36 -1.262 7.681 3.142 1.00 0.00 O ATOM 541 OD2 ASP A 36 -2.603 6.437 2.003 1.00 0.00 O ATOM 0 H ASP A 36 -0.045 4.999 0.220 1.00 0.00 H new ATOM 0 HA ASP A 36 1.506 7.445 0.884 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.624 8.288 0.586 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.095 6.685 0.057 1.00 0.00 H new ATOM 546 N LEU A 37 0.325 5.575 3.322 1.00 0.00 N ATOM 547 CA LEU A 37 0.526 5.363 4.792 1.00 0.00 C ATOM 548 C LEU A 37 1.696 4.409 5.064 1.00 0.00 C ATOM 549 O LEU A 37 2.286 4.422 6.125 1.00 0.00 O ATOM 550 CB LEU A 37 -0.785 4.748 5.281 1.00 0.00 C ATOM 551 CG LEU A 37 -1.776 5.860 5.629 1.00 0.00 C ATOM 552 CD1 LEU A 37 -3.205 5.328 5.510 1.00 0.00 C ATOM 553 CD2 LEU A 37 -1.525 6.332 7.063 1.00 0.00 C ATOM 0 H LEU A 37 -0.343 4.945 2.878 1.00 0.00 H new ATOM 0 HA LEU A 37 0.768 6.295 5.303 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.205 4.101 4.510 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.602 4.124 6.156 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.643 6.695 4.941 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.910 6.121 5.758 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.384 4.990 4.489 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.341 4.493 6.198 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.230 7.125 7.314 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.659 5.496 7.750 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.507 6.712 7.148 1.00 0.00 H new ATOM 565 N LEU A 38 2.029 3.576 4.124 1.00 0.00 N ATOM 566 CA LEU A 38 3.152 2.614 4.333 1.00 0.00 C ATOM 567 C LEU A 38 4.487 3.356 4.462 1.00 0.00 C ATOM 568 O LEU A 38 5.318 3.027 5.284 1.00 0.00 O ATOM 569 CB LEU A 38 3.148 1.746 3.068 1.00 0.00 C ATOM 570 CG LEU A 38 3.909 0.428 3.300 1.00 0.00 C ATOM 571 CD1 LEU A 38 5.145 0.668 4.171 1.00 0.00 C ATOM 572 CD2 LEU A 38 2.989 -0.576 3.995 1.00 0.00 C ATOM 0 H LEU A 38 1.572 3.516 3.214 1.00 0.00 H new ATOM 0 HA LEU A 38 3.031 2.031 5.246 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.121 1.530 2.774 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.606 2.294 2.245 1.00 0.00 H new ATOM 0 HG LEU A 38 4.228 0.034 2.335 1.00 0.00 H new ATOM 0 HD11 LEU A 38 5.671 -0.275 4.325 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.808 1.376 3.674 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.838 1.073 5.135 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.527 -1.509 4.160 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.665 -0.170 4.953 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.118 -0.765 3.368 1.00 0.00 H new ATOM 584 N PHE A 39 4.713 4.327 3.623 1.00 0.00 N ATOM 585 CA PHE A 39 6.012 5.066 3.653 1.00 0.00 C ATOM 586 C PHE A 39 5.972 6.254 4.611 1.00 0.00 C ATOM 587 O PHE A 39 6.909 6.500 5.343 1.00 0.00 O ATOM 588 CB PHE A 39 6.210 5.543 2.215 1.00 0.00 C ATOM 589 CG PHE A 39 5.862 4.417 1.268 1.00 0.00 C ATOM 590 CD1 PHE A 39 5.980 3.088 1.697 1.00 0.00 C ATOM 591 CD2 PHE A 39 5.404 4.697 -0.022 1.00 0.00 C ATOM 592 CE1 PHE A 39 5.638 2.042 0.840 1.00 0.00 C ATOM 593 CE2 PHE A 39 5.065 3.648 -0.882 1.00 0.00 C ATOM 594 CZ PHE A 39 5.181 2.320 -0.447 1.00 0.00 C ATOM 0 H PHE A 39 4.053 4.644 2.913 1.00 0.00 H new ATOM 0 HA PHE A 39 6.825 4.433 4.008 1.00 0.00 H new ATOM 0 HB2 PHE A 39 5.580 6.410 2.016 1.00 0.00 H new ATOM 0 HB3 PHE A 39 7.242 5.858 2.062 1.00 0.00 H new ATOM 0 HD1 PHE A 39 6.337 2.873 2.694 1.00 0.00 H new ATOM 0 HD2 PHE A 39 5.312 5.721 -0.354 1.00 0.00 H new ATOM 0 HE1 PHE A 39 5.727 1.019 1.173 1.00 0.00 H new ATOM 0 HE2 PHE A 39 4.714 3.860 -1.881 1.00 0.00 H new ATOM 0 HZ PHE A 39 4.916 1.511 -1.111 1.00 0.00 H new ATOM 604 N VAL A 40 4.906 7.003 4.611 1.00 0.00 N ATOM 605 CA VAL A 40 4.844 8.177 5.527 1.00 0.00 C ATOM 606 C VAL A 40 5.050 7.717 6.971 1.00 0.00 C ATOM 607 O VAL A 40 5.317 8.508 7.853 1.00 0.00 O ATOM 608 CB VAL A 40 3.452 8.780 5.334 1.00 0.00 C ATOM 609 CG1 VAL A 40 3.267 9.190 3.873 1.00 0.00 C ATOM 610 CG2 VAL A 40 2.393 7.754 5.720 1.00 0.00 C ATOM 0 H VAL A 40 4.084 6.857 4.025 1.00 0.00 H new ATOM 0 HA VAL A 40 5.620 8.911 5.312 1.00 0.00 H new ATOM 0 HB VAL A 40 3.348 9.660 5.969 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.274 9.619 3.739 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.022 9.929 3.604 1.00 0.00 H new ATOM 0 HG13 VAL A 40 3.373 8.314 3.233 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.401 8.185 5.582 1.00 0.00 H new ATOM 0 HG22 VAL A 40 2.496 6.871 5.090 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.524 7.472 6.765 1.00 0.00 H new ATOM 620 N ARG A 41 4.920 6.441 7.219 1.00 0.00 N ATOM 621 CA ARG A 41 5.100 5.933 8.608 1.00 0.00 C ATOM 622 C ARG A 41 6.325 5.014 8.700 1.00 0.00 C ATOM 623 O ARG A 41 6.623 4.478 9.749 1.00 0.00 O ATOM 624 CB ARG A 41 3.821 5.148 8.916 1.00 0.00 C ATOM 625 CG ARG A 41 2.607 5.881 8.333 1.00 0.00 C ATOM 626 CD ARG A 41 2.413 7.217 9.057 1.00 0.00 C ATOM 627 NE ARG A 41 2.613 6.913 10.501 1.00 0.00 N ATOM 628 CZ ARG A 41 3.165 7.800 11.284 1.00 0.00 C ATOM 629 NH1 ARG A 41 4.171 8.514 10.854 1.00 0.00 N ATOM 630 NH2 ARG A 41 2.712 7.975 12.495 1.00 0.00 N ATOM 0 H ARG A 41 4.698 5.731 6.521 1.00 0.00 H new ATOM 0 HA ARG A 41 5.266 6.745 9.316 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.889 4.145 8.494 1.00 0.00 H new ATOM 0 HB3 ARG A 41 3.705 5.033 9.994 1.00 0.00 H new ATOM 0 HG2 ARG A 41 2.751 6.052 7.266 1.00 0.00 H new ATOM 0 HG3 ARG A 41 1.713 5.266 8.439 1.00 0.00 H new ATOM 0 HD2 ARG A 41 3.129 7.961 8.709 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.418 7.623 8.874 1.00 0.00 H new ATOM 0 HE ARG A 41 2.319 6.012 10.878 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.525 8.378 9.907 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.603 9.207 11.465 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.926 7.419 12.831 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.144 8.668 13.106 1.00 0.00 H new ATOM 644 N GLY A 42 7.042 4.819 7.622 1.00 0.00 N ATOM 645 CA GLY A 42 8.237 3.928 7.694 1.00 0.00 C ATOM 646 C GLY A 42 8.921 3.810 6.326 1.00 0.00 C ATOM 647 O GLY A 42 10.093 4.095 6.186 1.00 0.00 O ATOM 0 H GLY A 42 6.855 5.232 6.708 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.944 4.321 8.425 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.937 2.939 8.040 1.00 0.00 H new ATOM 651 N ALA A 43 8.210 3.374 5.319 1.00 0.00 N ATOM 652 CA ALA A 43 8.843 3.223 3.972 1.00 0.00 C ATOM 653 C ALA A 43 9.921 2.137 4.020 1.00 0.00 C ATOM 654 O ALA A 43 10.978 2.325 4.589 1.00 0.00 O ATOM 655 CB ALA A 43 9.474 4.579 3.655 1.00 0.00 C ATOM 0 H ALA A 43 7.224 3.117 5.369 1.00 0.00 H new ATOM 0 HA ALA A 43 8.117 2.931 3.213 1.00 0.00 H new ATOM 0 HB1 ALA A 43 9.956 4.537 2.678 1.00 0.00 H new ATOM 0 HB2 ALA A 43 8.700 5.347 3.645 1.00 0.00 H new ATOM 0 HB3 ALA A 43 10.216 4.822 4.416 1.00 0.00 H new ATOM 661 N GLY A 44 9.665 1.003 3.429 1.00 0.00 N ATOM 662 CA GLY A 44 10.678 -0.090 3.444 1.00 0.00 C ATOM 663 C GLY A 44 10.096 -1.317 4.145 1.00 0.00 C ATOM 664 O GLY A 44 10.802 -2.072 4.783 1.00 0.00 O ATOM 0 H GLY A 44 8.799 0.786 2.936 1.00 0.00 H new ATOM 0 HA2 GLY A 44 10.969 -0.344 2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.579 0.242 3.959 1.00 0.00 H new ATOM 668 N ASN A 45 8.812 -1.524 4.033 1.00 0.00 N ATOM 669 CA ASN A 45 8.188 -2.705 4.698 1.00 0.00 C ATOM 670 C ASN A 45 6.972 -3.186 3.899 1.00 0.00 C ATOM 671 O ASN A 45 5.915 -2.590 3.940 1.00 0.00 O ATOM 672 CB ASN A 45 7.759 -2.203 6.077 1.00 0.00 C ATOM 673 CG ASN A 45 8.932 -1.488 6.749 1.00 0.00 C ATOM 674 OD1 ASN A 45 9.195 -0.334 6.471 1.00 0.00 O ATOM 675 ND2 ASN A 45 9.654 -2.128 7.627 1.00 0.00 N ATOM 0 H ASN A 45 8.169 -0.928 3.511 1.00 0.00 H new ATOM 0 HA ASN A 45 8.875 -3.549 4.766 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.912 -1.523 5.981 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.428 -3.039 6.693 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.439 -1.660 8.080 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.433 -3.096 7.860 1.00 0.00 H new ATOM 682 N CYS A 46 7.116 -4.264 3.177 1.00 0.00 N ATOM 683 CA CYS A 46 5.969 -4.788 2.381 1.00 0.00 C ATOM 684 C CYS A 46 4.685 -4.727 3.202 1.00 0.00 C ATOM 685 O CYS A 46 4.698 -4.948 4.397 1.00 0.00 O ATOM 686 CB CYS A 46 6.328 -6.242 2.089 1.00 0.00 C ATOM 687 SG CYS A 46 5.103 -6.988 0.980 1.00 0.00 S ATOM 0 H CYS A 46 7.978 -4.804 3.104 1.00 0.00 H new ATOM 0 HA CYS A 46 5.801 -4.209 1.473 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.318 -6.294 1.635 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.374 -6.805 3.021 1.00 0.00 H new ATOM 692 N PRO A 47 3.613 -4.440 2.527 1.00 0.00 N ATOM 693 CA PRO A 47 2.287 -4.359 3.189 1.00 0.00 C ATOM 694 C PRO A 47 1.858 -5.725 3.727 1.00 0.00 C ATOM 695 O PRO A 47 0.849 -5.847 4.394 1.00 0.00 O ATOM 696 CB PRO A 47 1.367 -3.886 2.068 1.00 0.00 C ATOM 697 CG PRO A 47 2.056 -4.302 0.812 1.00 0.00 C ATOM 698 CD PRO A 47 3.524 -4.157 1.091 1.00 0.00 C ATOM 0 HA PRO A 47 2.277 -3.695 4.053 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.380 -4.341 2.147 1.00 0.00 H new ATOM 0 HB3 PRO A 47 1.224 -2.806 2.102 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.806 -5.330 0.550 1.00 0.00 H new ATOM 0 HG3 PRO A 47 1.753 -3.676 -0.027 1.00 0.00 H new ATOM 0 HD2 PRO A 47 4.118 -4.857 0.504 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.884 -3.156 0.853 1.00 0.00 H new ATOM 706 N GLU A 48 2.607 -6.755 3.447 1.00 0.00 N ATOM 707 CA GLU A 48 2.210 -8.099 3.960 1.00 0.00 C ATOM 708 C GLU A 48 3.425 -8.937 4.412 1.00 0.00 C ATOM 709 O GLU A 48 3.484 -9.362 5.549 1.00 0.00 O ATOM 710 CB GLU A 48 1.467 -8.763 2.802 1.00 0.00 C ATOM 711 CG GLU A 48 2.278 -8.656 1.512 1.00 0.00 C ATOM 712 CD GLU A 48 1.339 -8.831 0.318 1.00 0.00 C ATOM 713 OE1 GLU A 48 1.087 -9.966 -0.049 1.00 0.00 O ATOM 714 OE2 GLU A 48 0.888 -7.827 -0.209 1.00 0.00 O ATOM 0 H GLU A 48 3.464 -6.728 2.894 1.00 0.00 H new ATOM 0 HA GLU A 48 1.586 -8.014 4.850 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.281 -9.811 3.035 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.495 -8.289 2.667 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.777 -7.688 1.460 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.057 -9.418 1.493 1.00 0.00 H new ATOM 721 N CYS A 49 4.392 -9.191 3.562 1.00 0.00 N ATOM 722 CA CYS A 49 5.562 -10.015 4.018 1.00 0.00 C ATOM 723 C CYS A 49 6.661 -9.112 4.590 1.00 0.00 C ATOM 724 O CYS A 49 7.792 -9.521 4.769 1.00 0.00 O ATOM 725 CB CYS A 49 6.036 -10.810 2.786 1.00 0.00 C ATOM 726 SG CYS A 49 7.241 -9.872 1.803 1.00 0.00 S ATOM 0 H CYS A 49 4.425 -8.873 2.593 1.00 0.00 H new ATOM 0 HA CYS A 49 5.292 -10.700 4.822 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.483 -11.750 3.110 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.177 -11.063 2.164 1.00 0.00 H new ATOM 731 N GLY A 50 6.316 -7.894 4.900 1.00 0.00 N ATOM 732 CA GLY A 50 7.301 -6.940 5.490 1.00 0.00 C ATOM 733 C GLY A 50 8.697 -7.110 4.877 1.00 0.00 C ATOM 734 O GLY A 50 9.686 -6.772 5.495 1.00 0.00 O ATOM 0 H GLY A 50 5.380 -7.512 4.768 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.957 -5.918 5.332 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.356 -7.095 6.568 1.00 0.00 H new ATOM 738 N THR A 51 8.804 -7.607 3.674 1.00 0.00 N ATOM 739 CA THR A 51 10.158 -7.752 3.072 1.00 0.00 C ATOM 740 C THR A 51 10.892 -6.409 3.176 1.00 0.00 C ATOM 741 O THR A 51 10.288 -5.363 3.048 1.00 0.00 O ATOM 742 CB THR A 51 9.910 -8.150 1.607 1.00 0.00 C ATOM 743 OG1 THR A 51 9.929 -9.566 1.500 1.00 0.00 O ATOM 744 CG2 THR A 51 10.997 -7.566 0.697 1.00 0.00 C ATOM 0 H THR A 51 8.025 -7.914 3.091 1.00 0.00 H new ATOM 0 HA THR A 51 10.776 -8.497 3.573 1.00 0.00 H new ATOM 0 HB THR A 51 8.941 -7.758 1.296 1.00 0.00 H new ATOM 0 HG1 THR A 51 9.050 -9.884 1.205 1.00 0.00 H new ATOM 0 HG21 THR A 51 10.804 -7.859 -0.335 1.00 0.00 H new ATOM 0 HG22 THR A 51 10.990 -6.479 0.773 1.00 0.00 H new ATOM 0 HG23 THR A 51 11.972 -7.945 1.005 1.00 0.00 H new ATOM 752 N PRO A 52 12.170 -6.486 3.410 1.00 0.00 N ATOM 753 CA PRO A 52 12.991 -5.259 3.540 1.00 0.00 C ATOM 754 C PRO A 52 13.140 -4.572 2.181 1.00 0.00 C ATOM 755 O PRO A 52 14.161 -4.675 1.532 1.00 0.00 O ATOM 756 CB PRO A 52 14.336 -5.780 4.043 1.00 0.00 C ATOM 757 CG PRO A 52 14.388 -7.205 3.593 1.00 0.00 C ATOM 758 CD PRO A 52 12.967 -7.706 3.572 1.00 0.00 C ATOM 0 HA PRO A 52 12.554 -4.516 4.207 1.00 0.00 H new ATOM 0 HB2 PRO A 52 15.163 -5.204 3.628 1.00 0.00 H new ATOM 0 HB3 PRO A 52 14.408 -5.705 5.128 1.00 0.00 H new ATOM 0 HG2 PRO A 52 14.840 -7.282 2.604 1.00 0.00 H new ATOM 0 HG3 PRO A 52 14.999 -7.802 4.270 1.00 0.00 H new ATOM 0 HD2 PRO A 52 12.801 -8.405 2.752 1.00 0.00 H new ATOM 0 HD3 PRO A 52 12.714 -8.230 4.493 1.00 0.00 H new ATOM 766 N LEU A 53 12.127 -3.870 1.744 1.00 0.00 N ATOM 767 CA LEU A 53 12.220 -3.179 0.428 1.00 0.00 C ATOM 768 C LEU A 53 13.536 -2.403 0.337 1.00 0.00 C ATOM 769 O LEU A 53 13.764 -1.459 1.067 1.00 0.00 O ATOM 770 CB LEU A 53 11.026 -2.224 0.400 1.00 0.00 C ATOM 771 CG LEU A 53 9.807 -2.950 -0.168 1.00 0.00 C ATOM 772 CD1 LEU A 53 9.336 -4.012 0.827 1.00 0.00 C ATOM 773 CD2 LEU A 53 8.680 -1.942 -0.408 1.00 0.00 C ATOM 0 H LEU A 53 11.244 -3.747 2.240 1.00 0.00 H new ATOM 0 HA LEU A 53 12.203 -3.874 -0.411 1.00 0.00 H new ATOM 0 HB2 LEU A 53 10.812 -1.863 1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 53 11.259 -1.351 -0.209 1.00 0.00 H new ATOM 0 HG LEU A 53 10.075 -3.428 -1.110 1.00 0.00 H new ATOM 0 HD11 LEU A 53 8.467 -4.530 0.422 1.00 0.00 H new ATOM 0 HD12 LEU A 53 10.138 -4.730 1.000 1.00 0.00 H new ATOM 0 HD13 LEU A 53 9.067 -3.534 1.769 1.00 0.00 H new ATOM 0 HD21 LEU A 53 7.810 -2.459 -0.813 1.00 0.00 H new ATOM 0 HD22 LEU A 53 8.412 -1.464 0.535 1.00 0.00 H new ATOM 0 HD23 LEU A 53 9.014 -1.184 -1.116 1.00 0.00 H new ATOM 785 N ARG A 54 14.405 -2.799 -0.551 1.00 0.00 N ATOM 786 CA ARG A 54 15.709 -2.090 -0.688 1.00 0.00 C ATOM 787 C ARG A 54 15.501 -0.573 -0.633 1.00 0.00 C ATOM 788 O ARG A 54 16.395 0.170 -0.275 1.00 0.00 O ATOM 789 CB ARG A 54 16.245 -2.509 -2.058 1.00 0.00 C ATOM 790 CG ARG A 54 17.775 -2.537 -2.024 1.00 0.00 C ATOM 791 CD ARG A 54 18.270 -3.938 -2.392 1.00 0.00 C ATOM 792 NE ARG A 54 17.710 -4.199 -3.747 1.00 0.00 N ATOM 793 CZ ARG A 54 17.758 -5.403 -4.251 1.00 0.00 C ATOM 794 NH1 ARG A 54 17.190 -6.396 -3.625 1.00 0.00 N ATOM 795 NH2 ARG A 54 18.375 -5.611 -5.383 1.00 0.00 N ATOM 0 H ARG A 54 14.269 -3.584 -1.188 1.00 0.00 H new ATOM 0 HA ARG A 54 16.400 -2.342 0.116 1.00 0.00 H new ATOM 0 HB2 ARG A 54 15.859 -3.493 -2.325 1.00 0.00 H new ATOM 0 HB3 ARG A 54 15.901 -1.813 -2.823 1.00 0.00 H new ATOM 0 HG2 ARG A 54 18.178 -1.803 -2.722 1.00 0.00 H new ATOM 0 HG3 ARG A 54 18.132 -2.263 -1.031 1.00 0.00 H new ATOM 0 HD2 ARG A 54 19.359 -3.983 -2.399 1.00 0.00 H new ATOM 0 HD3 ARG A 54 17.925 -4.680 -1.672 1.00 0.00 H new ATOM 0 HE ARG A 54 17.289 -3.438 -4.281 1.00 0.00 H new ATOM 0 HH11 ARG A 54 16.708 -6.233 -2.741 1.00 0.00 H new ATOM 0 HH12 ARG A 54 17.228 -7.336 -4.019 1.00 0.00 H new ATOM 0 HH21 ARG A 54 18.819 -4.834 -5.872 1.00 0.00 H new ATOM 0 HH22 ARG A 54 18.413 -6.551 -5.778 1.00 0.00 H new ATOM 809 N LYS A 55 14.331 -0.107 -0.982 1.00 0.00 N ATOM 810 CA LYS A 55 14.064 1.358 -0.952 1.00 0.00 C ATOM 811 C LYS A 55 12.720 1.635 -1.618 1.00 0.00 C ATOM 812 O LYS A 55 12.639 1.870 -2.807 1.00 0.00 O ATOM 813 CB LYS A 55 15.205 1.996 -1.748 1.00 0.00 C ATOM 814 CG LYS A 55 14.817 3.420 -2.157 1.00 0.00 C ATOM 815 CD LYS A 55 14.236 4.161 -0.950 1.00 0.00 C ATOM 816 CE LYS A 55 13.687 5.516 -1.397 1.00 0.00 C ATOM 817 NZ LYS A 55 14.813 6.471 -1.201 1.00 0.00 N ATOM 0 H LYS A 55 13.546 -0.682 -1.288 1.00 0.00 H new ATOM 0 HA LYS A 55 14.019 1.757 0.061 1.00 0.00 H new ATOM 0 HB2 LYS A 55 16.114 2.015 -1.147 1.00 0.00 H new ATOM 0 HB3 LYS A 55 15.421 1.399 -2.634 1.00 0.00 H new ATOM 0 HG2 LYS A 55 15.690 3.951 -2.536 1.00 0.00 H new ATOM 0 HG3 LYS A 55 14.086 3.391 -2.965 1.00 0.00 H new ATOM 0 HD2 LYS A 55 13.443 3.568 -0.494 1.00 0.00 H new ATOM 0 HD3 LYS A 55 15.006 4.301 -0.191 1.00 0.00 H new ATOM 0 HE2 LYS A 55 13.369 5.489 -2.439 1.00 0.00 H new ATOM 0 HE3 LYS A 55 12.818 5.804 -0.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 14.513 7.425 -1.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 15.090 6.481 -0.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 15.624 6.175 -1.781 1.00 0.00 H new ATOM 831 N SER A 56 11.665 1.596 -0.858 1.00 0.00 N ATOM 832 CA SER A 56 10.317 1.853 -1.432 1.00 0.00 C ATOM 833 C SER A 56 10.004 0.839 -2.549 1.00 0.00 C ATOM 834 O SER A 56 9.990 -0.351 -2.318 1.00 0.00 O ATOM 835 CB SER A 56 10.390 3.287 -1.966 1.00 0.00 C ATOM 836 OG SER A 56 10.434 4.192 -0.871 1.00 0.00 O ATOM 0 H SER A 56 11.678 1.396 0.142 1.00 0.00 H new ATOM 0 HA SER A 56 9.517 1.741 -0.700 1.00 0.00 H new ATOM 0 HB2 SER A 56 11.274 3.410 -2.591 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.524 3.499 -2.594 1.00 0.00 H new ATOM 0 HG SER A 56 10.483 5.111 -1.208 1.00 0.00 H new ATOM 842 N ASN A 57 9.749 1.304 -3.749 1.00 0.00 N ATOM 843 CA ASN A 57 9.432 0.383 -4.890 1.00 0.00 C ATOM 844 C ASN A 57 7.962 -0.085 -4.814 1.00 0.00 C ATOM 845 O ASN A 57 7.600 -0.951 -4.043 1.00 0.00 O ATOM 846 CB ASN A 57 10.445 -0.788 -4.788 1.00 0.00 C ATOM 847 CG ASN A 57 9.753 -2.108 -4.420 1.00 0.00 C ATOM 848 OD1 ASN A 57 9.112 -2.719 -5.251 1.00 0.00 O ATOM 849 ND2 ASN A 57 9.854 -2.575 -3.209 1.00 0.00 N ATOM 0 H ASN A 57 9.747 2.295 -3.990 1.00 0.00 H new ATOM 0 HA ASN A 57 9.529 0.874 -5.858 1.00 0.00 H new ATOM 0 HB2 ASN A 57 10.965 -0.903 -5.739 1.00 0.00 H new ATOM 0 HB3 ASN A 57 11.200 -0.552 -4.038 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.396 -3.452 -2.961 1.00 0.00 H new ATOM 0 HD22 ASN A 57 10.392 -2.064 -2.509 1.00 0.00 H new ATOM 856 N PHE A 58 7.116 0.489 -5.628 1.00 0.00 N ATOM 857 CA PHE A 58 5.672 0.093 -5.647 1.00 0.00 C ATOM 858 C PHE A 58 5.111 0.407 -7.037 1.00 0.00 C ATOM 859 O PHE A 58 4.822 1.541 -7.364 1.00 0.00 O ATOM 860 CB PHE A 58 4.980 0.925 -4.550 1.00 0.00 C ATOM 861 CG PHE A 58 5.831 0.895 -3.307 1.00 0.00 C ATOM 862 CD1 PHE A 58 5.751 -0.206 -2.444 1.00 0.00 C ATOM 863 CD2 PHE A 58 6.706 1.947 -3.020 1.00 0.00 C ATOM 864 CE1 PHE A 58 6.544 -0.254 -1.294 1.00 0.00 C ATOM 865 CE2 PHE A 58 7.502 1.897 -1.870 1.00 0.00 C ATOM 866 CZ PHE A 58 7.422 0.796 -1.007 1.00 0.00 C ATOM 0 H PHE A 58 7.365 1.225 -6.289 1.00 0.00 H new ATOM 0 HA PHE A 58 5.515 -0.968 -5.455 1.00 0.00 H new ATOM 0 HB2 PHE A 58 4.841 1.952 -4.887 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.990 0.522 -4.339 1.00 0.00 H new ATOM 0 HD1 PHE A 58 5.076 -1.019 -2.668 1.00 0.00 H new ATOM 0 HD2 PHE A 58 6.768 2.796 -3.684 1.00 0.00 H new ATOM 0 HE1 PHE A 58 6.479 -1.101 -0.628 1.00 0.00 H new ATOM 0 HE2 PHE A 58 8.179 2.708 -1.647 1.00 0.00 H new ATOM 0 HZ PHE A 58 8.038 0.758 -0.121 1.00 0.00 H new ATOM 876 N ARG A 59 4.980 -0.596 -7.863 1.00 0.00 N ATOM 877 CA ARG A 59 4.461 -0.364 -9.253 1.00 0.00 C ATOM 878 C ARG A 59 2.938 -0.476 -9.266 1.00 0.00 C ATOM 879 O ARG A 59 2.386 -1.555 -9.204 1.00 0.00 O ATOM 880 CB ARG A 59 5.092 -1.435 -10.177 1.00 0.00 C ATOM 881 CG ARG A 59 5.831 -2.525 -9.384 1.00 0.00 C ATOM 882 CD ARG A 59 6.425 -3.548 -10.355 1.00 0.00 C ATOM 883 NE ARG A 59 7.729 -2.964 -10.779 1.00 0.00 N ATOM 884 CZ ARG A 59 7.778 -2.136 -11.787 1.00 0.00 C ATOM 885 NH1 ARG A 59 7.205 -2.448 -12.917 1.00 0.00 N ATOM 886 NH2 ARG A 59 8.400 -0.996 -11.663 1.00 0.00 N ATOM 0 H ARG A 59 5.208 -1.565 -7.641 1.00 0.00 H new ATOM 0 HA ARG A 59 4.726 0.634 -9.601 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.311 -1.895 -10.783 1.00 0.00 H new ATOM 0 HB3 ARG A 59 5.787 -0.954 -10.865 1.00 0.00 H new ATOM 0 HG2 ARG A 59 6.622 -2.078 -8.781 1.00 0.00 H new ATOM 0 HG3 ARG A 59 5.144 -3.017 -8.695 1.00 0.00 H new ATOM 0 HD2 ARG A 59 6.564 -4.516 -9.873 1.00 0.00 H new ATOM 0 HD3 ARG A 59 5.768 -3.709 -11.210 1.00 0.00 H new ATOM 0 HE ARG A 59 8.584 -3.212 -10.281 1.00 0.00 H new ATOM 0 HH11 ARG A 59 6.718 -3.339 -13.013 1.00 0.00 H new ATOM 0 HH12 ARG A 59 7.244 -1.801 -13.704 1.00 0.00 H new ATOM 0 HH21 ARG A 59 8.847 -0.753 -10.779 1.00 0.00 H new ATOM 0 HH22 ARG A 59 8.439 -0.348 -12.450 1.00 0.00 H new ATOM 900 N VAL A 60 2.263 0.641 -9.334 1.00 0.00 N ATOM 901 CA VAL A 60 0.772 0.634 -9.322 1.00 0.00 C ATOM 902 C VAL A 60 0.188 0.505 -10.728 1.00 0.00 C ATOM 903 O VAL A 60 0.807 0.852 -11.715 1.00 0.00 O ATOM 904 CB VAL A 60 0.395 1.977 -8.704 1.00 0.00 C ATOM 905 CG1 VAL A 60 0.600 3.093 -9.731 1.00 0.00 C ATOM 906 CG2 VAL A 60 -1.072 1.946 -8.270 1.00 0.00 C ATOM 0 H VAL A 60 2.686 1.567 -9.398 1.00 0.00 H new ATOM 0 HA VAL A 60 0.378 -0.217 -8.766 1.00 0.00 H new ATOM 0 HB VAL A 60 1.027 2.165 -7.836 1.00 0.00 H new ATOM 0 HG11 VAL A 60 0.330 4.051 -9.286 1.00 0.00 H new ATOM 0 HG12 VAL A 60 1.646 3.117 -10.038 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.029 2.907 -10.601 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.341 2.906 -7.828 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.704 1.756 -9.137 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -1.217 1.155 -7.535 1.00 0.00 H new ATOM 916 N GLN A 61 -1.014 0.003 -10.808 1.00 0.00 N ATOM 917 CA GLN A 61 -1.686 -0.169 -12.123 1.00 0.00 C ATOM 918 C GLN A 61 -3.079 -0.766 -11.901 1.00 0.00 C ATOM 919 O GLN A 61 -3.415 -1.180 -10.807 1.00 0.00 O ATOM 920 CB GLN A 61 -0.799 -1.140 -12.902 1.00 0.00 C ATOM 921 CG GLN A 61 -0.795 -2.501 -12.202 1.00 0.00 C ATOM 922 CD GLN A 61 0.266 -3.399 -12.841 1.00 0.00 C ATOM 923 OE1 GLN A 61 0.345 -3.503 -14.049 1.00 0.00 O ATOM 924 NE2 GLN A 61 1.093 -4.055 -12.075 1.00 0.00 N ATOM 0 H GLN A 61 -1.565 -0.299 -10.005 1.00 0.00 H new ATOM 0 HA GLN A 61 -1.813 0.771 -12.660 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -1.166 -1.245 -13.923 1.00 0.00 H new ATOM 0 HB3 GLN A 61 0.217 -0.749 -12.967 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -0.588 -2.375 -11.139 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -1.777 -2.966 -12.282 1.00 0.00 H new ATOM 0 HE21 GLN A 61 1.027 -3.968 -11.061 1.00 0.00 H new ATOM 0 HE22 GLN A 61 1.806 -4.655 -12.490 1.00 0.00 H new ATOM 933 N LEU A 62 -3.890 -0.816 -12.921 1.00 0.00 N ATOM 934 CA LEU A 62 -5.258 -1.387 -12.755 1.00 0.00 C ATOM 935 C LEU A 62 -5.977 -1.443 -14.105 1.00 0.00 C ATOM 936 O LEU A 62 -6.664 -2.395 -14.414 1.00 0.00 O ATOM 937 CB LEU A 62 -5.975 -0.429 -11.801 1.00 0.00 C ATOM 938 CG LEU A 62 -6.696 -1.229 -10.713 1.00 0.00 C ATOM 939 CD1 LEU A 62 -5.669 -1.861 -9.773 1.00 0.00 C ATOM 940 CD2 LEU A 62 -7.607 -0.295 -9.914 1.00 0.00 C ATOM 0 H LEU A 62 -3.667 -0.487 -13.860 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.236 -2.406 -12.367 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -5.256 0.254 -11.348 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -6.691 0.181 -12.352 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.293 -2.014 -11.178 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -6.185 -2.430 -9.000 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.018 -2.527 -10.340 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.070 -1.077 -9.308 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.121 -0.863 -9.139 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.008 0.490 -9.452 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -8.342 0.155 -10.581 1.00 0.00 H new ATOM 952 N PHE A 63 -5.825 -0.427 -14.910 1.00 0.00 N ATOM 953 CA PHE A 63 -6.501 -0.424 -16.240 1.00 0.00 C ATOM 954 C PHE A 63 -6.216 -1.732 -16.981 1.00 0.00 C ATOM 955 O PHE A 63 -7.111 -2.507 -17.259 1.00 0.00 O ATOM 956 CB PHE A 63 -5.890 0.760 -16.990 1.00 0.00 C ATOM 957 CG PHE A 63 -6.866 1.254 -18.031 1.00 0.00 C ATOM 958 CD1 PHE A 63 -8.102 1.779 -17.638 1.00 0.00 C ATOM 959 CD2 PHE A 63 -6.534 1.187 -19.390 1.00 0.00 C ATOM 960 CE1 PHE A 63 -9.008 2.237 -18.604 1.00 0.00 C ATOM 961 CE2 PHE A 63 -7.438 1.645 -20.355 1.00 0.00 C ATOM 962 CZ PHE A 63 -8.675 2.171 -19.962 1.00 0.00 C ATOM 0 H PHE A 63 -5.263 0.400 -14.706 1.00 0.00 H new ATOM 0 HA PHE A 63 -7.584 -0.338 -16.153 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.650 1.562 -16.292 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -4.956 0.460 -17.465 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -8.358 1.831 -16.590 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -5.580 0.782 -19.693 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -9.963 2.641 -18.301 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -7.182 1.593 -21.403 1.00 0.00 H new ATOM 0 HZ PHE A 63 -9.372 2.526 -20.707 1.00 0.00 H new ATOM 972 N GLU A 64 -4.977 -1.986 -17.303 1.00 0.00 N ATOM 973 CA GLU A 64 -4.636 -3.245 -18.025 1.00 0.00 C ATOM 974 C GLU A 64 -5.378 -3.303 -19.364 1.00 0.00 C ATOM 975 O GLU A 64 -6.482 -3.803 -19.452 1.00 0.00 O ATOM 976 CB GLU A 64 -5.105 -4.371 -17.103 1.00 0.00 C ATOM 977 CG GLU A 64 -4.078 -5.505 -17.118 1.00 0.00 C ATOM 978 CD GLU A 64 -3.754 -5.920 -15.682 1.00 0.00 C ATOM 979 OE1 GLU A 64 -4.632 -5.815 -14.842 1.00 0.00 O ATOM 980 OE2 GLU A 64 -2.631 -6.336 -15.446 1.00 0.00 O ATOM 0 H GLU A 64 -4.186 -1.376 -17.097 1.00 0.00 H new ATOM 0 HA GLU A 64 -3.571 -3.318 -18.248 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -5.232 -3.995 -16.088 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -6.077 -4.742 -17.430 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.469 -6.357 -17.674 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -3.171 -5.181 -17.628 1.00 0.00 H new ATOM 987 N ASP A 65 -4.781 -2.792 -20.406 1.00 0.00 N ATOM 988 CA ASP A 65 -5.453 -2.817 -21.737 1.00 0.00 C ATOM 989 C ASP A 65 -4.442 -2.515 -22.847 1.00 0.00 C ATOM 990 O ASP A 65 -4.260 -3.366 -23.702 1.00 0.00 O ATOM 991 CB ASP A 65 -6.513 -1.717 -21.667 1.00 0.00 C ATOM 992 CG ASP A 65 -7.393 -1.775 -22.917 1.00 0.00 C ATOM 993 OD1 ASP A 65 -7.150 -2.633 -23.749 1.00 0.00 O ATOM 994 OD2 ASP A 65 -8.294 -0.959 -23.022 1.00 0.00 O ATOM 995 OXT ASP A 65 -3.867 -1.439 -22.820 1.00 0.00 O ATOM 0 H ASP A 65 -3.858 -2.359 -20.394 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.889 -3.791 -21.960 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.124 -1.843 -20.773 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -6.034 -0.741 -21.591 1.00 0.00 H new TER 1000 ASP A 65 HETATM 1001 ZN ZN A 66 -3.968 0.329 1.447 1.00 0.00 ZN HETATM 1002 ZN ZN A 67 6.079 -8.861 0.101 1.00 0.00 ZN