USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 348 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 30 HIS HD1 : A 30 HIS ND1 : A 54 ZNZN :(H bumps) USER MOD Single : A 1 SER N :NH3+ 176:sc= -1.53! (180deg=-1.65!) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.655 K(o=-0.66,f=-1.2) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.0014) USER MOD Single : A 9 GLN :FLIP amide:sc= -1.02 F(o=-1.7,f=-1) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 1.1 K(o=1.1,f=-0.54) USER MOD Single : A 31 GLN : amide:sc= -0.802! C(o=-0.8!,f=-7.8!) USER MOD Single : A 37 SER OG : rot 180:sc= 0.00349 USER MOD Single : A 40 MET CE :methyl -124:sc= -1.4 (180deg=-3.62!) USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 46 TYR OH : rot 140:sc= 0.619 USER MOD Single : A 50 ASN : amide:sc= -0.316 X(o=-0.32,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -14.073 6.333 1.670 1.00 0.00 N ATOM 2 CA SER A 1 -12.743 6.707 2.228 1.00 0.00 C ATOM 3 C SER A 1 -11.625 6.461 1.184 1.00 0.00 C ATOM 4 O SER A 1 -11.767 5.608 0.289 1.00 0.00 O ATOM 5 CB SER A 1 -12.478 5.902 3.507 1.00 0.00 C ATOM 6 OG SER A 1 -13.546 6.080 4.444 1.00 0.00 O ATOM 0 H1 SER A 1 -14.801 6.440 2.405 1.00 0.00 H new ATOM 0 H2 SER A 1 -14.299 6.953 0.866 1.00 0.00 H new ATOM 0 H3 SER A 1 -14.049 5.344 1.349 1.00 0.00 H new ATOM 0 HA SER A 1 -12.745 7.769 2.472 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.373 4.845 3.263 1.00 0.00 H new ATOM 0 HB3 SER A 1 -11.537 6.220 3.955 1.00 0.00 H new ATOM 0 HG SER A 1 -13.362 5.558 5.253 1.00 0.00 H new ATOM 11 N VAL A 2 -10.534 7.204 1.298 1.00 0.00 N ATOM 12 CA VAL A 2 -9.423 7.101 0.371 1.00 0.00 C ATOM 13 C VAL A 2 -8.147 6.842 1.174 1.00 0.00 C ATOM 14 O VAL A 2 -8.004 7.378 2.258 1.00 0.00 O ATOM 15 CB VAL A 2 -9.264 8.417 -0.464 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.155 8.294 -1.494 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.580 8.800 -1.143 1.00 0.00 C ATOM 0 H VAL A 2 -10.397 7.894 2.036 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.610 6.283 -0.325 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.990 9.210 0.232 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.074 9.225 -2.054 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.211 8.091 -0.989 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.384 7.477 -2.179 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.441 9.717 -1.716 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.891 7.998 -1.812 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.348 8.958 -0.386 1.00 0.00 H new ATOM 27 N CYS A 3 -7.257 5.985 0.676 1.00 0.00 N ATOM 28 CA CYS A 3 -6.029 5.681 1.411 1.00 0.00 C ATOM 29 C CYS A 3 -4.903 6.638 0.951 1.00 0.00 C ATOM 30 O CYS A 3 -5.162 7.588 0.186 1.00 0.00 O ATOM 31 CB CYS A 3 -5.596 4.209 1.169 1.00 0.00 C ATOM 32 SG CYS A 3 -4.388 3.967 -0.164 1.00 0.00 S ATOM 0 H CYS A 3 -7.358 5.498 -0.214 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.215 5.817 2.476 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.176 3.814 2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.484 3.618 0.944 1.00 0.00 H new ATOM 37 N ALA A 4 -3.677 6.393 1.406 1.00 0.00 N ATOM 38 CA ALA A 4 -2.543 7.178 0.972 1.00 0.00 C ATOM 39 C ALA A 4 -1.958 6.539 -0.290 1.00 0.00 C ATOM 40 O ALA A 4 -1.605 5.379 -0.271 1.00 0.00 O ATOM 41 CB ALA A 4 -1.468 7.214 2.071 1.00 0.00 C ATOM 0 H ALA A 4 -3.452 5.656 2.074 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.866 8.198 0.765 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.620 7.808 1.731 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.885 7.660 2.974 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.136 6.199 2.288 1.00 0.00 H new ATOM 47 N ALA A 5 -1.958 7.276 -1.389 1.00 0.00 N ATOM 48 CA ALA A 5 -1.282 6.895 -2.633 1.00 0.00 C ATOM 49 C ALA A 5 -1.440 8.013 -3.609 1.00 0.00 C ATOM 50 O ALA A 5 -2.446 8.697 -3.569 1.00 0.00 O ATOM 51 CB ALA A 5 -1.845 5.593 -3.247 1.00 0.00 C ATOM 0 H ALA A 5 -2.436 8.175 -1.449 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.233 6.707 -2.405 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.306 5.361 -4.166 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.723 4.774 -2.538 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.904 5.724 -3.471 1.00 0.00 H new ATOM 57 N GLN A 6 -0.423 8.235 -4.451 1.00 0.00 N ATOM 58 CA GLN A 6 -0.486 9.242 -5.539 1.00 0.00 C ATOM 59 C GLN A 6 -1.790 9.091 -6.329 1.00 0.00 C ATOM 60 O GLN A 6 -2.453 10.067 -6.661 1.00 0.00 O ATOM 61 CB GLN A 6 0.678 8.976 -6.499 1.00 0.00 C ATOM 62 CG GLN A 6 2.067 9.012 -5.884 1.00 0.00 C ATOM 63 CD GLN A 6 3.128 8.558 -6.879 1.00 0.00 C ATOM 64 OE1 GLN A 6 3.688 9.350 -7.611 1.00 0.00 O ATOM 65 NE2 GLN A 6 3.417 7.266 -6.891 1.00 0.00 N ATOM 0 H GLN A 6 0.463 7.731 -4.406 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.435 10.242 -5.109 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.530 7.998 -6.957 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.638 9.713 -7.301 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.291 10.024 -5.547 1.00 0.00 H new ATOM 0 HG3 GLN A 6 2.093 8.370 -5.004 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.928 6.628 -6.263 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.129 6.909 -7.528 1.00 0.00 H new ATOM 74 N ASN A 7 -2.132 7.860 -6.618 1.00 0.00 N ATOM 75 CA ASN A 7 -3.385 7.555 -7.264 1.00 0.00 C ATOM 76 C ASN A 7 -4.018 6.353 -6.627 1.00 0.00 C ATOM 77 O ASN A 7 -3.560 5.231 -6.804 1.00 0.00 O ATOM 78 CB ASN A 7 -3.232 7.360 -8.789 1.00 0.00 C ATOM 79 CG ASN A 7 -4.574 7.082 -9.488 1.00 0.00 C ATOM 80 OD1 ASN A 7 -4.981 5.942 -9.656 1.00 0.00 O ATOM 81 ND2 ASN A 7 -5.258 8.131 -9.895 1.00 0.00 N ATOM 0 H ASN A 7 -1.554 7.045 -6.414 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.041 8.415 -7.126 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.779 8.252 -9.222 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.549 6.532 -8.979 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.154 8.004 -10.365 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.892 9.070 -9.740 1.00 0.00 H new ATOM 88 N CYS A 8 -5.040 6.578 -5.858 1.00 0.00 N ATOM 89 CA CYS A 8 -5.683 5.505 -5.224 1.00 0.00 C ATOM 90 C CYS A 8 -6.919 5.063 -5.992 1.00 0.00 C ATOM 91 O CYS A 8 -7.892 5.819 -6.156 1.00 0.00 O ATOM 92 CB CYS A 8 -6.005 5.789 -3.767 1.00 0.00 C ATOM 93 SG CYS A 8 -6.818 4.389 -2.925 1.00 0.00 S ATOM 0 H CYS A 8 -5.434 7.499 -5.665 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.974 4.677 -5.227 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.084 6.037 -3.240 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.651 6.665 -3.708 1.00 0.00 H new ATOM 98 N GLN A 9 -6.862 3.826 -6.455 1.00 0.00 N ATOM 99 CA GLN A 9 -7.953 3.171 -7.174 1.00 0.00 C ATOM 100 C GLN A 9 -9.144 2.880 -6.227 1.00 0.00 C ATOM 101 O GLN A 9 -10.218 2.480 -6.662 1.00 0.00 O ATOM 102 CB GLN A 9 -7.445 1.856 -7.756 1.00 0.00 C ATOM 103 CG GLN A 9 -6.242 1.987 -8.683 1.00 0.00 C ATOM 104 CD GLN A 9 -5.774 0.642 -9.217 1.00 0.00 C ATOM 105 OE1 GLN A 9 -4.486 0.517 -9.463 1.00 0.00 O flip ATOM 106 NE2 GLN A 9 -6.562 -0.283 -9.382 1.00 0.00 N flip ATOM 0 H GLN A 9 -6.040 3.232 -6.342 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.295 3.834 -7.969 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.182 1.190 -6.935 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.258 1.380 -8.304 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.500 2.637 -9.519 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.424 2.467 -8.146 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.553 -0.151 -9.181 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.226 -1.185 -9.720 1.00 0.00 H new ATOM 115 N ARG A 10 -8.910 3.098 -4.932 1.00 0.00 N ATOM 116 CA ARG A 10 -9.884 2.863 -3.852 1.00 0.00 C ATOM 117 C ARG A 10 -10.520 1.390 -3.864 1.00 0.00 C ATOM 118 O ARG A 10 -11.703 1.224 -3.616 1.00 0.00 O ATOM 119 CB ARG A 10 -10.966 3.965 -3.931 1.00 0.00 C ATOM 120 CG ARG A 10 -11.913 4.031 -2.742 1.00 0.00 C ATOM 121 CD ARG A 10 -12.918 5.143 -2.918 1.00 0.00 C ATOM 122 NE ARG A 10 -13.797 5.269 -1.756 1.00 0.00 N ATOM 123 CZ ARG A 10 -15.097 5.576 -1.814 1.00 0.00 C ATOM 124 NH1 ARG A 10 -15.675 5.831 -2.992 1.00 0.00 N ATOM 125 NH2 ARG A 10 -15.801 5.679 -0.697 1.00 0.00 N ATOM 0 H ARG A 10 -8.016 3.452 -4.591 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.360 2.918 -2.898 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -10.471 4.931 -4.035 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.554 3.810 -4.835 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -12.433 3.079 -2.632 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -11.344 4.191 -1.826 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.394 6.085 -3.081 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -13.517 4.954 -3.808 1.00 0.00 H new ATOM 0 HE ARG A 10 -13.389 5.111 -0.835 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.124 5.792 -3.850 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.667 6.065 -3.033 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -15.351 5.524 0.205 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.793 5.913 -0.739 1.00 0.00 H new ATOM 139 N PRO A 11 -9.714 0.298 -4.083 1.00 0.00 N ATOM 140 CA PRO A 11 -10.251 -1.068 -4.145 1.00 0.00 C ATOM 141 C PRO A 11 -10.531 -1.655 -2.757 1.00 0.00 C ATOM 142 O PRO A 11 -9.788 -1.378 -1.784 1.00 0.00 O ATOM 143 CB PRO A 11 -9.125 -1.871 -4.820 1.00 0.00 C ATOM 144 CG PRO A 11 -8.105 -0.864 -5.218 1.00 0.00 C ATOM 145 CD PRO A 11 -8.278 0.280 -4.280 1.00 0.00 C ATOM 0 HA PRO A 11 -11.203 -1.094 -4.675 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.704 -2.608 -4.136 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.497 -2.417 -5.687 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.099 -1.278 -5.149 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.249 -0.548 -6.251 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.740 0.125 -3.345 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.913 1.215 -4.706 1.00 0.00 H new ATOM 153 N CYS A 12 -11.576 -2.459 -2.677 1.00 0.00 N ATOM 154 CA CYS A 12 -11.986 -3.111 -1.454 1.00 0.00 C ATOM 155 C CYS A 12 -12.278 -4.589 -1.718 1.00 0.00 C ATOM 156 O CYS A 12 -13.168 -4.925 -2.501 1.00 0.00 O ATOM 157 CB CYS A 12 -13.249 -2.424 -0.901 1.00 0.00 C ATOM 158 SG CYS A 12 -13.895 -3.137 0.633 1.00 0.00 S ATOM 0 H CYS A 12 -12.171 -2.679 -3.476 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.181 -3.034 -0.723 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -13.026 -1.371 -0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -14.030 -2.465 -1.661 1.00 0.00 H new ATOM 0 HG CYS A 12 -14.953 -2.480 1.005 1.00 0.00 H new ATOM 164 N LYS A 13 -11.496 -5.455 -1.107 1.00 0.00 N ATOM 165 CA LYS A 13 -11.699 -6.896 -1.160 1.00 0.00 C ATOM 166 C LYS A 13 -11.258 -7.501 0.153 1.00 0.00 C ATOM 167 O LYS A 13 -10.397 -6.950 0.826 1.00 0.00 O ATOM 168 CB LYS A 13 -10.892 -7.576 -2.293 1.00 0.00 C ATOM 169 CG LYS A 13 -11.277 -7.199 -3.703 1.00 0.00 C ATOM 170 CD LYS A 13 -10.519 -8.057 -4.693 1.00 0.00 C ATOM 171 CE LYS A 13 -10.930 -7.782 -6.126 1.00 0.00 C ATOM 172 NZ LYS A 13 -10.206 -8.672 -7.071 1.00 0.00 N ATOM 0 H LYS A 13 -10.688 -5.178 -0.550 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.759 -7.063 -1.353 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.837 -7.341 -2.151 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.995 -8.656 -2.187 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.350 -7.329 -3.843 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.058 -6.146 -3.879 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.450 -7.876 -4.583 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.690 -9.109 -4.464 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.005 -7.929 -6.234 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.725 -6.740 -6.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.506 -8.462 -8.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.182 -8.513 -6.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.422 -9.665 -6.848 1.00 0.00 H new ATOM 186 N ASP A 14 -11.822 -8.636 0.498 1.00 0.00 N ATOM 187 CA ASP A 14 -11.448 -9.380 1.711 1.00 0.00 C ATOM 188 C ASP A 14 -10.043 -9.964 1.569 1.00 0.00 C ATOM 189 O ASP A 14 -9.441 -10.413 2.537 1.00 0.00 O ATOM 190 CB ASP A 14 -12.409 -10.552 1.922 1.00 0.00 C ATOM 191 CG ASP A 14 -13.844 -10.151 2.069 1.00 0.00 C ATOM 192 OD1 ASP A 14 -14.483 -9.816 1.038 1.00 0.00 O ATOM 193 OD2 ASP A 14 -14.372 -10.236 3.191 1.00 0.00 O ATOM 0 H ASP A 14 -12.558 -9.083 -0.048 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.488 -8.687 2.552 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.319 -11.237 1.079 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.104 -11.101 2.813 1.00 0.00 H new ATOM 198 N LYS A 15 -9.525 -9.941 0.353 1.00 0.00 N ATOM 199 CA LYS A 15 -8.265 -10.575 0.037 1.00 0.00 C ATOM 200 C LYS A 15 -7.302 -9.593 -0.606 1.00 0.00 C ATOM 201 O LYS A 15 -6.762 -9.849 -1.689 1.00 0.00 O ATOM 202 CB LYS A 15 -8.501 -11.794 -0.876 1.00 0.00 C ATOM 203 CG LYS A 15 -9.327 -12.878 -0.211 1.00 0.00 C ATOM 204 CD LYS A 15 -9.598 -14.055 -1.135 1.00 0.00 C ATOM 205 CE LYS A 15 -10.400 -15.114 -0.401 1.00 0.00 C ATOM 206 NZ LYS A 15 -10.686 -16.289 -1.245 1.00 0.00 N ATOM 0 H LYS A 15 -9.970 -9.481 -0.441 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.810 -10.918 0.966 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.004 -11.468 -1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.539 -12.209 -1.175 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.807 -13.232 0.679 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.275 -12.455 0.121 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.144 -13.718 -2.016 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.656 -14.478 -1.486 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.851 -15.432 0.485 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.339 -14.681 -0.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.235 -16.983 -0.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.233 -15.993 -2.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.792 -16.721 -1.554 1.00 0.00 H new ATOM 220 N VAL A 16 -7.122 -8.459 0.034 1.00 0.00 N ATOM 221 CA VAL A 16 -6.155 -7.485 -0.413 1.00 0.00 C ATOM 222 C VAL A 16 -5.459 -6.843 0.765 1.00 0.00 C ATOM 223 O VAL A 16 -6.008 -6.009 1.456 1.00 0.00 O ATOM 224 CB VAL A 16 -6.731 -6.399 -1.384 1.00 0.00 C ATOM 225 CG1 VAL A 16 -7.883 -5.661 -0.758 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.631 -5.424 -1.803 1.00 0.00 C ATOM 0 H VAL A 16 -7.637 -8.189 0.872 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.429 -8.043 -1.004 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.106 -6.907 -2.273 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.260 -4.915 -1.457 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.678 -6.366 -0.516 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.546 -5.167 0.153 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.046 -4.675 -2.478 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.226 -4.931 -0.919 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.836 -5.969 -2.311 1.00 0.00 H new ATOM 236 N ASP A 17 -4.301 -7.321 1.031 1.00 0.00 N ATOM 237 CA ASP A 17 -3.454 -6.790 2.084 1.00 0.00 C ATOM 238 C ASP A 17 -2.935 -5.393 1.753 1.00 0.00 C ATOM 239 O ASP A 17 -2.655 -5.059 0.574 1.00 0.00 O ATOM 240 CB ASP A 17 -2.307 -7.757 2.403 1.00 0.00 C ATOM 241 CG ASP A 17 -2.821 -9.098 2.903 1.00 0.00 C ATOM 242 OD1 ASP A 17 -3.077 -9.233 4.129 1.00 0.00 O ATOM 243 OD2 ASP A 17 -2.995 -10.011 2.080 1.00 0.00 O ATOM 0 H ASP A 17 -3.889 -8.106 0.526 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.069 -6.691 2.979 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.702 -7.910 1.510 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.656 -7.313 3.157 1.00 0.00 H new ATOM 248 N TRP A 18 -2.817 -4.595 2.784 1.00 0.00 N ATOM 249 CA TRP A 18 -2.421 -3.195 2.705 1.00 0.00 C ATOM 250 C TRP A 18 -1.005 -3.044 3.223 1.00 0.00 C ATOM 251 O TRP A 18 -0.525 -3.907 3.953 1.00 0.00 O ATOM 252 CB TRP A 18 -3.375 -2.338 3.555 1.00 0.00 C ATOM 253 CG TRP A 18 -4.814 -2.333 3.101 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.593 -3.413 2.836 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.656 -1.188 2.924 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.842 -3.024 2.453 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.920 -1.662 2.518 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.462 0.191 3.060 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -7.989 -0.806 2.254 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.520 1.034 2.797 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.766 0.537 2.399 1.00 0.00 C ATOM 0 H TRP A 18 -2.998 -4.905 3.739 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.468 -2.862 1.668 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.337 -2.694 4.585 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.009 -1.311 3.559 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.268 -4.440 2.917 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.595 -3.648 2.165 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.504 0.586 3.364 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.952 -1.187 1.948 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.385 2.100 2.900 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.571 1.229 2.201 1.00 0.00 H new ATOM 272 N VAL A 19 -0.327 -1.960 2.863 1.00 0.00 N ATOM 273 CA VAL A 19 1.047 -1.769 3.290 1.00 0.00 C ATOM 274 C VAL A 19 1.210 -0.419 3.992 1.00 0.00 C ATOM 275 O VAL A 19 0.590 0.566 3.606 1.00 0.00 O ATOM 276 CB VAL A 19 2.070 -1.892 2.107 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.030 -3.284 1.510 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.789 -0.851 1.026 1.00 0.00 C ATOM 0 H VAL A 19 -0.704 -1.210 2.283 1.00 0.00 H new ATOM 0 HA VAL A 19 1.271 -2.571 3.993 1.00 0.00 H new ATOM 0 HB VAL A 19 3.066 -1.709 2.509 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.746 -3.349 0.691 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.287 -4.016 2.276 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.028 -3.490 1.133 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.513 -0.960 0.219 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.783 -0.997 0.633 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.870 0.148 1.454 1.00 0.00 H new ATOM 288 N GLN A 20 2.008 -0.406 5.030 1.00 0.00 N ATOM 289 CA GLN A 20 2.278 0.809 5.799 1.00 0.00 C ATOM 290 C GLN A 20 3.729 1.234 5.577 1.00 0.00 C ATOM 291 O GLN A 20 4.613 0.378 5.544 1.00 0.00 O ATOM 292 CB GLN A 20 2.026 0.537 7.297 1.00 0.00 C ATOM 293 CG GLN A 20 2.183 1.746 8.198 1.00 0.00 C ATOM 294 CD GLN A 20 1.999 1.424 9.670 1.00 0.00 C ATOM 295 OE1 GLN A 20 2.295 0.316 10.131 1.00 0.00 O ATOM 296 NE2 GLN A 20 1.503 2.377 10.407 1.00 0.00 N ATOM 0 H GLN A 20 2.495 -1.233 5.376 1.00 0.00 H new ATOM 0 HA GLN A 20 1.616 1.610 5.469 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.017 0.142 7.415 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.714 -0.240 7.632 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.173 2.176 8.048 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.458 2.505 7.906 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.272 3.278 9.988 1.00 0.00 H new ATOM 0 HE22 GLN A 20 1.346 2.222 11.403 1.00 0.00 H new ATOM 305 N CYS A 21 3.977 2.539 5.399 1.00 0.00 N ATOM 306 CA CYS A 21 5.347 2.997 5.217 1.00 0.00 C ATOM 307 C CYS A 21 5.926 3.440 6.552 1.00 0.00 C ATOM 308 O CYS A 21 5.618 4.536 7.058 1.00 0.00 O ATOM 309 CB CYS A 21 5.476 4.112 4.132 1.00 0.00 C ATOM 310 SG CYS A 21 4.651 5.665 4.476 1.00 0.00 S ATOM 0 H CYS A 21 3.267 3.271 5.378 1.00 0.00 H new ATOM 0 HA CYS A 21 5.929 2.155 4.842 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.536 4.316 3.977 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.086 3.720 3.193 1.00 0.00 H new ATOM 315 N ASP A 22 6.779 2.620 7.117 1.00 0.00 N ATOM 316 CA ASP A 22 7.365 2.899 8.431 1.00 0.00 C ATOM 317 C ASP A 22 8.635 3.729 8.279 1.00 0.00 C ATOM 318 O ASP A 22 9.458 3.802 9.182 1.00 0.00 O ATOM 319 CB ASP A 22 7.634 1.602 9.218 1.00 0.00 C ATOM 320 CG ASP A 22 8.580 0.638 8.540 1.00 0.00 C ATOM 321 OD1 ASP A 22 8.292 0.224 7.402 1.00 0.00 O ATOM 322 OD2 ASP A 22 9.578 0.228 9.168 1.00 0.00 O ATOM 0 H ASP A 22 7.092 1.746 6.694 1.00 0.00 H new ATOM 0 HA ASP A 22 6.644 3.478 9.007 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.041 1.863 10.195 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.685 1.096 9.393 1.00 0.00 H new ATOM 327 N GLY A 23 8.715 4.448 7.160 1.00 0.00 N ATOM 328 CA GLY A 23 9.853 5.282 6.878 1.00 0.00 C ATOM 329 C GLY A 23 9.647 6.680 7.441 1.00 0.00 C ATOM 330 O GLY A 23 10.539 7.523 7.363 1.00 0.00 O ATOM 0 H GLY A 23 7.994 4.461 6.438 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.751 4.839 7.310 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.011 5.338 5.801 1.00 0.00 H new ATOM 334 N GLY A 24 8.447 6.941 7.994 1.00 0.00 N ATOM 335 CA GLY A 24 8.195 8.247 8.587 1.00 0.00 C ATOM 336 C GLY A 24 6.741 8.746 8.506 1.00 0.00 C ATOM 337 O GLY A 24 6.376 9.674 9.236 1.00 0.00 O ATOM 0 H GLY A 24 7.668 6.284 8.038 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.490 8.213 9.636 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.839 8.978 8.098 1.00 0.00 H new ATOM 341 N CYS A 25 5.919 8.169 7.632 1.00 0.00 N ATOM 342 CA CYS A 25 4.531 8.663 7.507 1.00 0.00 C ATOM 343 C CYS A 25 3.573 7.787 8.326 1.00 0.00 C ATOM 344 O CYS A 25 2.579 8.284 8.862 1.00 0.00 O ATOM 345 CB CYS A 25 4.061 8.636 6.047 1.00 0.00 C ATOM 346 SG CYS A 25 5.228 9.262 4.819 1.00 0.00 S ATOM 0 H CYS A 25 6.165 7.391 7.019 1.00 0.00 H new ATOM 0 HA CYS A 25 4.522 9.688 7.878 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.810 7.608 5.787 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.142 9.217 5.973 1.00 0.00 H new ATOM 351 N ASP A 26 3.892 6.467 8.406 1.00 0.00 N ATOM 352 CA ASP A 26 3.044 5.445 9.104 1.00 0.00 C ATOM 353 C ASP A 26 1.662 5.312 8.457 1.00 0.00 C ATOM 354 O ASP A 26 0.739 4.744 9.058 1.00 0.00 O ATOM 355 CB ASP A 26 2.865 5.744 10.619 1.00 0.00 C ATOM 356 CG ASP A 26 4.148 5.730 11.412 1.00 0.00 C ATOM 357 OD1 ASP A 26 4.819 6.791 11.494 1.00 0.00 O ATOM 358 OD2 ASP A 26 4.487 4.657 11.980 1.00 0.00 O ATOM 0 H ASP A 26 4.739 6.076 7.993 1.00 0.00 H new ATOM 0 HA ASP A 26 3.585 4.504 9.000 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.393 6.720 10.731 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.181 5.009 11.044 1.00 0.00 H new ATOM 363 N GLU A 27 1.542 5.770 7.220 1.00 0.00 N ATOM 364 CA GLU A 27 0.267 5.768 6.511 1.00 0.00 C ATOM 365 C GLU A 27 0.023 4.423 5.839 1.00 0.00 C ATOM 366 O GLU A 27 0.939 3.598 5.746 1.00 0.00 O ATOM 367 CB GLU A 27 0.216 6.923 5.495 1.00 0.00 C ATOM 368 CG GLU A 27 0.382 8.287 6.143 1.00 0.00 C ATOM 369 CD GLU A 27 0.386 9.444 5.161 1.00 0.00 C ATOM 370 OE1 GLU A 27 1.414 9.641 4.487 1.00 0.00 O ATOM 371 OE2 GLU A 27 -0.626 10.181 5.091 1.00 0.00 O ATOM 0 H GLU A 27 2.319 6.152 6.680 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.533 5.922 7.235 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.001 6.781 4.752 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.735 6.892 4.964 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.424 8.437 6.861 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.316 8.299 6.705 1.00 0.00 H new ATOM 378 N TRP A 28 -1.203 4.211 5.370 1.00 0.00 N ATOM 379 CA TRP A 28 -1.612 2.939 4.772 1.00 0.00 C ATOM 380 C TRP A 28 -1.937 3.085 3.300 1.00 0.00 C ATOM 381 O TRP A 28 -2.770 3.922 2.901 1.00 0.00 O ATOM 382 CB TRP A 28 -2.791 2.321 5.527 1.00 0.00 C ATOM 383 CG TRP A 28 -2.442 1.908 6.919 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.470 2.675 8.041 1.00 0.00 C ATOM 385 CD2 TRP A 28 -2.003 0.607 7.327 1.00 0.00 C ATOM 386 NE1 TRP A 28 -2.075 1.933 9.123 1.00 0.00 N ATOM 387 CE2 TRP A 28 -1.784 0.660 8.715 1.00 0.00 C ATOM 388 CE3 TRP A 28 -1.781 -0.601 6.651 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.341 -0.444 9.445 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.343 -1.695 7.378 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.133 -1.610 8.756 1.00 0.00 C ATOM 0 H TRP A 28 -1.942 4.914 5.393 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.762 2.262 4.856 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.610 3.040 5.562 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.153 1.453 4.976 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.760 3.715 8.075 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -2.008 2.276 10.081 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.948 -0.677 5.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.169 -0.382 10.509 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.161 -2.631 6.870 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.798 -2.486 9.292 1.00 0.00 H new ATOM 402 N PHE A 29 -1.284 2.264 2.512 1.00 0.00 N ATOM 403 CA PHE A 29 -1.394 2.292 1.063 1.00 0.00 C ATOM 404 C PHE A 29 -1.938 0.937 0.561 1.00 0.00 C ATOM 405 O PHE A 29 -1.853 -0.069 1.255 1.00 0.00 O ATOM 406 CB PHE A 29 0.029 2.497 0.456 1.00 0.00 C ATOM 407 CG PHE A 29 0.837 3.660 1.026 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.339 3.602 2.311 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.105 4.787 0.268 1.00 0.00 C ATOM 410 CE1 PHE A 29 2.081 4.623 2.827 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.851 5.822 0.785 1.00 0.00 C ATOM 412 CZ PHE A 29 2.338 5.736 2.071 1.00 0.00 C ATOM 0 H PHE A 29 -0.650 1.545 2.860 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.064 3.099 0.765 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.599 1.579 0.599 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.074 2.644 -0.619 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.140 2.732 2.919 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.724 4.855 -0.740 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.467 4.554 3.833 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.054 6.697 0.185 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.922 6.546 2.483 1.00 0.00 H new ATOM 422 N HIS A 30 -2.495 0.923 -0.640 1.00 0.00 N ATOM 423 CA HIS A 30 -2.932 -0.333 -1.285 1.00 0.00 C ATOM 424 C HIS A 30 -1.829 -0.823 -2.170 1.00 0.00 C ATOM 425 O HIS A 30 -1.254 -0.033 -2.920 1.00 0.00 O ATOM 426 CB HIS A 30 -4.158 -0.130 -2.197 1.00 0.00 C ATOM 427 CG HIS A 30 -5.489 0.030 -1.571 1.00 0.00 C ATOM 428 ND1 HIS A 30 -6.106 1.247 -1.478 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.370 -0.888 -1.114 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.326 1.074 -0.990 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.504 -0.216 -0.763 1.00 0.00 N ATOM 0 H HIS A 30 -2.661 1.760 -1.198 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.185 -1.032 -0.488 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.972 0.752 -2.809 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.211 -0.982 -2.874 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.207 -1.953 -1.041 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.051 1.854 -0.809 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.352 -0.640 -0.386 1.00 0.00 H new ATOM 439 N GLN A 31 -1.554 -2.114 -2.124 1.00 0.00 N ATOM 440 CA GLN A 31 -0.533 -2.701 -2.983 1.00 0.00 C ATOM 441 C GLN A 31 -0.773 -2.418 -4.468 1.00 0.00 C ATOM 442 O GLN A 31 0.133 -2.102 -5.173 1.00 0.00 O ATOM 443 CB GLN A 31 -0.351 -4.199 -2.723 1.00 0.00 C ATOM 444 CG GLN A 31 0.277 -4.505 -1.374 1.00 0.00 C ATOM 445 CD GLN A 31 0.475 -5.982 -1.127 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.499 -6.542 -1.480 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.467 -6.597 -0.466 1.00 0.00 N ATOM 0 H GLN A 31 -2.020 -2.777 -1.504 1.00 0.00 H new ATOM 0 HA GLN A 31 0.401 -2.207 -2.716 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.322 -4.691 -2.784 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.272 -4.624 -3.510 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.241 -4.000 -1.307 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.354 -4.093 -0.586 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.309 -6.092 -0.189 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.362 -7.583 -0.226 1.00 0.00 H new ATOM 456 N VAL A 32 -1.999 -2.492 -4.915 1.00 0.00 N ATOM 457 CA VAL A 32 -2.276 -2.227 -6.318 1.00 0.00 C ATOM 458 C VAL A 32 -2.206 -0.712 -6.646 1.00 0.00 C ATOM 459 O VAL A 32 -1.640 -0.316 -7.648 1.00 0.00 O ATOM 460 CB VAL A 32 -3.647 -2.800 -6.749 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.739 -2.163 -5.945 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.888 -2.572 -8.222 1.00 0.00 C ATOM 0 H VAL A 32 -2.813 -2.728 -4.348 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.497 -2.735 -6.887 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.644 -3.875 -6.567 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.702 -2.570 -6.253 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.579 -2.369 -4.887 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.731 -1.086 -6.110 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.858 -2.984 -8.500 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.874 -1.502 -8.432 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.106 -3.065 -8.799 1.00 0.00 H new ATOM 472 N CYS A 33 -2.753 0.111 -5.756 1.00 0.00 N ATOM 473 CA CYS A 33 -2.856 1.540 -6.011 1.00 0.00 C ATOM 474 C CYS A 33 -1.480 2.231 -5.930 1.00 0.00 C ATOM 475 O CYS A 33 -1.239 3.219 -6.605 1.00 0.00 O ATOM 476 CB CYS A 33 -3.931 2.226 -5.102 1.00 0.00 C ATOM 477 SG CYS A 33 -3.439 2.593 -3.418 1.00 0.00 S ATOM 0 H CYS A 33 -3.130 -0.188 -4.856 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.207 1.661 -7.036 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.237 3.157 -5.579 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.810 1.582 -5.068 1.00 0.00 H new ATOM 482 N VAL A 34 -0.574 1.696 -5.120 1.00 0.00 N ATOM 483 CA VAL A 34 0.725 2.276 -5.014 1.00 0.00 C ATOM 484 C VAL A 34 1.780 1.419 -5.769 1.00 0.00 C ATOM 485 O VAL A 34 2.972 1.744 -5.773 1.00 0.00 O ATOM 486 CB VAL A 34 1.126 2.424 -3.539 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.744 1.182 -2.949 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.926 3.655 -3.326 1.00 0.00 C ATOM 0 H VAL A 34 -0.728 0.871 -4.540 1.00 0.00 H new ATOM 0 HA VAL A 34 0.692 3.264 -5.473 1.00 0.00 H new ATOM 0 HB VAL A 34 0.205 2.545 -2.969 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.001 1.364 -1.905 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.033 0.358 -3.010 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.646 0.925 -3.505 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.197 3.735 -2.273 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.832 3.610 -3.931 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.338 4.526 -3.617 1.00 0.00 H new ATOM 498 N GLY A 35 1.311 0.398 -6.457 1.00 0.00 N ATOM 499 CA GLY A 35 2.213 -0.536 -7.154 1.00 0.00 C ATOM 500 C GLY A 35 3.228 -1.285 -6.248 1.00 0.00 C ATOM 501 O GLY A 35 4.418 -0.980 -6.254 1.00 0.00 O ATOM 0 H GLY A 35 0.319 0.183 -6.557 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.608 -1.274 -7.680 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.768 0.018 -7.911 1.00 0.00 H new ATOM 505 N VAL A 36 2.736 -2.245 -5.492 1.00 0.00 N ATOM 506 CA VAL A 36 3.522 -3.141 -4.660 1.00 0.00 C ATOM 507 C VAL A 36 3.151 -4.544 -5.050 1.00 0.00 C ATOM 508 O VAL A 36 2.016 -4.775 -5.477 1.00 0.00 O ATOM 509 CB VAL A 36 3.184 -2.944 -3.139 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.803 -4.032 -2.248 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.586 -1.571 -2.667 1.00 0.00 C ATOM 0 H VAL A 36 1.735 -2.432 -5.436 1.00 0.00 H new ATOM 0 HA VAL A 36 4.583 -2.938 -4.804 1.00 0.00 H new ATOM 0 HB VAL A 36 2.102 -3.039 -3.047 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.537 -3.845 -1.208 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.424 -5.009 -2.550 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.888 -4.015 -2.353 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.340 -1.463 -1.611 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.659 -1.438 -2.805 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.050 -0.817 -3.243 1.00 0.00 H new ATOM 521 N SER A 37 4.068 -5.471 -4.936 1.00 0.00 N ATOM 522 CA SER A 37 3.761 -6.826 -5.219 1.00 0.00 C ATOM 523 C SER A 37 3.557 -7.536 -3.879 1.00 0.00 C ATOM 524 O SER A 37 4.204 -7.165 -2.893 1.00 0.00 O ATOM 525 CB SER A 37 4.919 -7.443 -6.015 1.00 0.00 C ATOM 526 OG SER A 37 6.159 -7.271 -5.327 1.00 0.00 O ATOM 0 H SER A 37 5.031 -5.299 -4.648 1.00 0.00 H new ATOM 0 HA SER A 37 2.857 -6.923 -5.820 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.731 -8.505 -6.174 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.977 -6.978 -6.999 1.00 0.00 H new ATOM 0 HG SER A 37 6.883 -7.673 -5.851 1.00 0.00 H new ATOM 532 N PRO A 38 2.677 -8.550 -3.813 1.00 0.00 N ATOM 533 CA PRO A 38 2.349 -9.260 -2.548 1.00 0.00 C ATOM 534 C PRO A 38 3.592 -9.832 -1.865 1.00 0.00 C ATOM 535 O PRO A 38 3.647 -9.953 -0.647 1.00 0.00 O ATOM 536 CB PRO A 38 1.408 -10.388 -3.004 1.00 0.00 C ATOM 537 CG PRO A 38 1.639 -10.488 -4.474 1.00 0.00 C ATOM 538 CD PRO A 38 1.925 -9.099 -4.941 1.00 0.00 C ATOM 0 HA PRO A 38 1.904 -8.595 -1.808 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.639 -11.327 -2.500 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.367 -10.153 -2.780 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.474 -11.153 -4.693 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.764 -10.897 -4.979 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.507 -9.090 -5.863 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.011 -8.537 -5.135 1.00 0.00 H new ATOM 546 N GLU A 39 4.597 -10.131 -2.668 1.00 0.00 N ATOM 547 CA GLU A 39 5.831 -10.665 -2.208 1.00 0.00 C ATOM 548 C GLU A 39 6.683 -9.600 -1.501 1.00 0.00 C ATOM 549 O GLU A 39 7.463 -9.913 -0.602 1.00 0.00 O ATOM 550 CB GLU A 39 6.583 -11.282 -3.382 1.00 0.00 C ATOM 551 CG GLU A 39 5.908 -12.520 -3.967 1.00 0.00 C ATOM 552 CD GLU A 39 6.660 -13.109 -5.152 1.00 0.00 C ATOM 553 OE1 GLU A 39 7.730 -13.725 -4.947 1.00 0.00 O ATOM 554 OE2 GLU A 39 6.159 -12.974 -6.300 1.00 0.00 O ATOM 0 H GLU A 39 4.560 -10.000 -3.679 1.00 0.00 H new ATOM 0 HA GLU A 39 5.622 -11.439 -1.470 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.689 -10.533 -4.167 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.589 -11.548 -3.057 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.817 -13.278 -3.189 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.896 -12.261 -4.279 1.00 0.00 H new ATOM 561 N MET A 40 6.512 -8.342 -1.888 1.00 0.00 N ATOM 562 CA MET A 40 7.294 -7.276 -1.295 1.00 0.00 C ATOM 563 C MET A 40 6.783 -7.006 0.100 1.00 0.00 C ATOM 564 O MET A 40 7.555 -6.797 1.012 1.00 0.00 O ATOM 565 CB MET A 40 7.248 -5.971 -2.126 1.00 0.00 C ATOM 566 CG MET A 40 8.366 -4.995 -1.724 1.00 0.00 C ATOM 567 SD MET A 40 8.477 -3.475 -2.723 1.00 0.00 S ATOM 568 CE MET A 40 7.143 -2.500 -2.063 1.00 0.00 C ATOM 0 H MET A 40 5.847 -8.042 -2.601 1.00 0.00 H new ATOM 0 HA MET A 40 8.333 -7.604 -1.269 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.340 -6.212 -3.185 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.280 -5.489 -1.991 1.00 0.00 H new ATOM 0 HG2 MET A 40 8.221 -4.714 -0.681 1.00 0.00 H new ATOM 0 HG3 MET A 40 9.320 -5.519 -1.783 1.00 0.00 H new ATOM 0 HE1 MET A 40 6.466 -2.216 -2.869 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.598 -3.084 -1.321 1.00 0.00 H new ATOM 0 HE3 MET A 40 7.546 -1.602 -1.594 1.00 0.00 H new ATOM 578 N ALA A 41 5.460 -7.049 0.245 1.00 0.00 N ATOM 579 CA ALA A 41 4.787 -6.747 1.513 1.00 0.00 C ATOM 580 C ALA A 41 5.264 -7.638 2.682 1.00 0.00 C ATOM 581 O ALA A 41 5.499 -7.141 3.793 1.00 0.00 O ATOM 582 CB ALA A 41 3.258 -6.822 1.336 1.00 0.00 C ATOM 0 H ALA A 41 4.822 -7.294 -0.512 1.00 0.00 H new ATOM 0 HA ALA A 41 5.062 -5.728 1.786 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.770 -6.596 2.284 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.943 -6.098 0.584 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.978 -7.825 1.014 1.00 0.00 H new ATOM 588 N GLU A 42 5.404 -8.932 2.434 1.00 0.00 N ATOM 589 CA GLU A 42 5.870 -9.862 3.476 1.00 0.00 C ATOM 590 C GLU A 42 7.395 -10.009 3.559 1.00 0.00 C ATOM 591 O GLU A 42 7.905 -10.560 4.539 1.00 0.00 O ATOM 592 CB GLU A 42 5.205 -11.247 3.392 1.00 0.00 C ATOM 593 CG GLU A 42 3.714 -11.253 3.703 1.00 0.00 C ATOM 594 CD GLU A 42 3.148 -12.659 3.750 1.00 0.00 C ATOM 595 OE1 GLU A 42 2.728 -13.186 2.708 1.00 0.00 O ATOM 596 OE2 GLU A 42 3.123 -13.250 4.850 1.00 0.00 O ATOM 0 H GLU A 42 5.206 -9.368 1.533 1.00 0.00 H new ATOM 0 HA GLU A 42 5.549 -9.385 4.402 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.356 -11.648 2.390 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.710 -11.921 4.084 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.542 -10.761 4.660 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.184 -10.674 2.947 1.00 0.00 H new ATOM 603 N ASN A 43 8.123 -9.534 2.550 1.00 0.00 N ATOM 604 CA ASN A 43 9.567 -9.735 2.525 1.00 0.00 C ATOM 605 C ASN A 43 10.409 -8.481 2.714 1.00 0.00 C ATOM 606 O ASN A 43 11.411 -8.529 3.407 1.00 0.00 O ATOM 607 CB ASN A 43 10.004 -10.442 1.251 1.00 0.00 C ATOM 608 CG ASN A 43 9.612 -11.906 1.203 1.00 0.00 C ATOM 609 OD1 ASN A 43 9.539 -12.577 2.220 1.00 0.00 O ATOM 610 ND2 ASN A 43 9.361 -12.406 0.011 1.00 0.00 N ATOM 0 H ASN A 43 7.745 -9.018 1.755 1.00 0.00 H new ATOM 0 HA ASN A 43 9.755 -10.359 3.399 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.568 -9.930 0.393 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.087 -10.361 1.154 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.095 -13.386 -0.085 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.433 -11.813 -0.816 1.00 0.00 H new ATOM 617 N GLU A 44 10.010 -7.362 2.136 1.00 0.00 N ATOM 618 CA GLU A 44 10.887 -6.189 2.112 1.00 0.00 C ATOM 619 C GLU A 44 10.233 -4.933 2.673 1.00 0.00 C ATOM 620 O GLU A 44 9.017 -4.877 2.858 1.00 0.00 O ATOM 621 CB GLU A 44 11.422 -5.945 0.691 1.00 0.00 C ATOM 622 CG GLU A 44 12.261 -7.103 0.160 1.00 0.00 C ATOM 623 CD GLU A 44 12.810 -6.865 -1.223 1.00 0.00 C ATOM 624 OE1 GLU A 44 13.943 -6.327 -1.329 1.00 0.00 O ATOM 625 OE2 GLU A 44 12.155 -7.246 -2.201 1.00 0.00 O ATOM 0 H GLU A 44 9.105 -7.234 1.684 1.00 0.00 H new ATOM 0 HA GLU A 44 11.723 -6.413 2.775 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.582 -5.774 0.018 1.00 0.00 H new ATOM 0 HB3 GLU A 44 12.024 -5.036 0.687 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.090 -7.284 0.845 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.652 -8.007 0.150 1.00 0.00 H new ATOM 632 N ASP A 45 11.059 -3.929 2.935 1.00 0.00 N ATOM 633 CA ASP A 45 10.636 -2.655 3.507 1.00 0.00 C ATOM 634 C ASP A 45 9.920 -1.773 2.496 1.00 0.00 C ATOM 635 O ASP A 45 10.467 -1.412 1.442 1.00 0.00 O ATOM 636 CB ASP A 45 11.840 -1.901 4.134 1.00 0.00 C ATOM 637 CG ASP A 45 12.983 -1.644 3.159 1.00 0.00 C ATOM 638 OD1 ASP A 45 13.701 -2.611 2.821 1.00 0.00 O ATOM 639 OD2 ASP A 45 13.203 -0.482 2.751 1.00 0.00 O ATOM 0 H ASP A 45 12.061 -3.977 2.753 1.00 0.00 H new ATOM 0 HA ASP A 45 9.919 -2.887 4.295 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.492 -0.947 4.530 1.00 0.00 H new ATOM 0 HB3 ASP A 45 12.218 -2.478 4.978 1.00 0.00 H new ATOM 644 N TYR A 46 8.674 -1.474 2.798 1.00 0.00 N ATOM 645 CA TYR A 46 7.905 -0.570 1.991 1.00 0.00 C ATOM 646 C TYR A 46 8.183 0.905 2.351 1.00 0.00 C ATOM 647 O TYR A 46 7.733 1.432 3.371 1.00 0.00 O ATOM 648 CB TYR A 46 6.379 -0.887 2.016 1.00 0.00 C ATOM 649 CG TYR A 46 5.561 0.169 1.292 1.00 0.00 C ATOM 650 CD1 TYR A 46 5.398 0.143 -0.090 1.00 0.00 C ATOM 651 CD2 TYR A 46 4.984 1.214 1.992 1.00 0.00 C ATOM 652 CE1 TYR A 46 4.698 1.147 -0.737 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.286 2.189 1.350 1.00 0.00 C ATOM 654 CZ TYR A 46 4.151 2.156 -0.001 1.00 0.00 C ATOM 655 OH TYR A 46 3.486 3.147 -0.621 1.00 0.00 O ATOM 0 H TYR A 46 8.175 -1.851 3.604 1.00 0.00 H new ATOM 0 HA TYR A 46 8.238 -0.725 0.965 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.204 -1.859 1.555 1.00 0.00 H new ATOM 0 HB3 TYR A 46 6.042 -0.960 3.050 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.822 -0.668 -0.663 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.090 1.256 3.066 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.587 1.131 -1.811 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.838 2.992 1.916 1.00 0.00 H new ATOM 0 HH TYR A 46 2.695 3.389 -0.095 1.00 0.00 H new ATOM 665 N ILE A 47 8.938 1.529 1.512 1.00 0.00 N ATOM 666 CA ILE A 47 9.193 2.935 1.604 1.00 0.00 C ATOM 667 C ILE A 47 8.276 3.614 0.585 1.00 0.00 C ATOM 668 O ILE A 47 8.032 3.052 -0.481 1.00 0.00 O ATOM 669 CB ILE A 47 10.682 3.250 1.300 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.616 2.424 2.218 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.947 4.728 1.490 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.428 2.669 3.706 1.00 0.00 C ATOM 0 H ILE A 47 9.405 1.073 0.728 1.00 0.00 H new ATOM 0 HA ILE A 47 8.995 3.300 2.612 1.00 0.00 H new ATOM 0 HB ILE A 47 10.887 2.978 0.265 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.457 1.365 2.016 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.650 2.647 1.955 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.994 4.941 1.275 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.314 5.301 0.813 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.724 5.008 2.520 1.00 0.00 H new ATOM 0 HD11 ILE A 47 12.125 2.047 4.268 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.618 3.719 3.929 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.406 2.417 3.990 1.00 0.00 H new ATOM 684 N CYS A 48 7.741 4.793 0.890 1.00 0.00 N ATOM 685 CA CYS A 48 6.808 5.415 -0.024 1.00 0.00 C ATOM 686 C CYS A 48 7.516 6.537 -0.756 1.00 0.00 C ATOM 687 O CYS A 48 8.664 6.862 -0.439 1.00 0.00 O ATOM 688 CB CYS A 48 5.611 6.023 0.722 1.00 0.00 C ATOM 689 SG CYS A 48 5.966 7.611 1.530 1.00 0.00 S ATOM 0 H CYS A 48 7.935 5.320 1.742 1.00 0.00 H new ATOM 0 HA CYS A 48 6.447 4.650 -0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.791 6.162 0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.268 5.314 1.475 1.00 0.00 H new ATOM 694 N ILE A 49 6.797 7.157 -1.674 1.00 0.00 N ATOM 695 CA ILE A 49 7.276 8.267 -2.458 1.00 0.00 C ATOM 696 C ILE A 49 7.829 9.434 -1.583 1.00 0.00 C ATOM 697 O ILE A 49 8.838 10.039 -1.915 1.00 0.00 O ATOM 698 CB ILE A 49 6.154 8.762 -3.404 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.656 9.913 -4.259 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.889 9.145 -2.632 1.00 0.00 C ATOM 701 CD1 ILE A 49 5.651 10.402 -5.251 1.00 0.00 C ATOM 0 H ILE A 49 5.838 6.890 -1.896 1.00 0.00 H new ATOM 0 HA ILE A 49 8.118 7.910 -3.051 1.00 0.00 H new ATOM 0 HB ILE A 49 5.881 7.939 -4.064 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.945 10.739 -3.609 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.554 9.596 -4.790 1.00 0.00 H new ATOM 0 HG21 ILE A 49 4.126 9.487 -3.331 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.519 8.277 -2.087 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.120 9.944 -1.928 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.078 11.224 -5.826 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.380 9.589 -5.925 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.761 10.750 -4.726 1.00 0.00 H new ATOM 713 N ASN A 50 7.174 9.712 -0.438 1.00 0.00 N ATOM 714 CA ASN A 50 7.604 10.822 0.431 1.00 0.00 C ATOM 715 C ASN A 50 8.678 10.380 1.420 1.00 0.00 C ATOM 716 O ASN A 50 9.488 11.178 1.857 1.00 0.00 O ATOM 717 CB ASN A 50 6.431 11.500 1.169 1.00 0.00 C ATOM 718 CG ASN A 50 5.405 12.142 0.248 1.00 0.00 C ATOM 719 OD1 ASN A 50 5.551 13.283 -0.166 1.00 0.00 O ATOM 720 ND2 ASN A 50 4.334 11.432 -0.031 1.00 0.00 N ATOM 0 H ASN A 50 6.362 9.195 -0.100 1.00 0.00 H new ATOM 0 HA ASN A 50 8.035 11.570 -0.235 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.931 10.758 1.792 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.829 12.262 1.839 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.594 11.831 -0.609 1.00 0.00 H new ATOM 0 HD22 ASN A 50 4.243 10.482 0.330 1.00 0.00 H new ATOM 727 N CYS A 51 8.689 9.092 1.760 1.00 0.00 N ATOM 728 CA CYS A 51 9.727 8.556 2.641 1.00 0.00 C ATOM 729 C CYS A 51 11.074 8.469 1.907 1.00 0.00 C ATOM 730 O CYS A 51 12.123 8.513 2.515 1.00 0.00 O ATOM 731 CB CYS A 51 9.354 7.159 3.197 1.00 0.00 C ATOM 732 SG CYS A 51 8.123 7.078 4.535 1.00 0.00 S ATOM 0 H CYS A 51 8.001 8.408 1.444 1.00 0.00 H new ATOM 0 HA CYS A 51 9.813 9.246 3.481 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.986 6.556 2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.269 6.686 3.554 1.00 0.00 H new ATOM 737 N ALA A 52 11.018 8.357 0.600 1.00 0.00 N ATOM 738 CA ALA A 52 12.231 8.217 -0.209 1.00 0.00 C ATOM 739 C ALA A 52 12.865 9.564 -0.548 1.00 0.00 C ATOM 740 CB ALA A 52 11.931 7.429 -1.464 1.00 0.00 C ATOM 0 H ALA A 52 10.150 8.359 0.064 1.00 0.00 H new ATOM 0 HA ALA A 52 12.962 7.671 0.388 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.840 7.331 -2.058 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.566 6.438 -1.193 1.00 0.00 H new ATOM 0 HB3 ALA A 52 11.171 7.949 -2.047 1.00 0.00 H new TER 746 ALA A 52 HETATM 747 ZN ZN A 53 6.000 7.399 3.804 1.00 0.00 ZN HETATM 748 ZN ZN A 54 -5.253 2.978 -2.000 1.00 0.00 ZN