USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 265 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 25 HIS HD1 : A 25 HIS ND1 : A 43 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl -128:sc= -0.0218 (180deg=-0.667) USER MOD Single : A 1 MET N :NH3+ -130:sc= -6.7! (180deg=-9.78!) USER MOD Single : A 5 ASN : amide:sc= -1.16 K(o=-1.2,f=-2!) USER MOD Single : A 8 LYS NZ :NH3+ 166:sc= 0.172 (180deg=0.107) USER MOD Single : A 9 TYR OH : rot 167:sc= -3.74! USER MOD Single : A 13 SER OG : rot 180:sc= -0.781 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 175:sc= -0.984! USER MOD Single : A 18 HIS : no HD1:sc= -4.18! C(o=-4.2!,f=-4.1!) USER MOD Single : A 19 LYS NZ :NH3+ -156:sc= -0.141 (180deg=-0.815) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -146:sc= -0.406 (180deg=-1.62!) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.432 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.520 8.319 6.190 1.00 1.00 N ATOM 2 CA MET A 1 -2.167 7.154 5.612 1.00 1.00 C ATOM 3 C MET A 1 -3.504 7.529 4.971 1.00 1.00 C ATOM 4 O MET A 1 -4.309 8.236 5.575 1.00 1.00 O ATOM 5 CB MET A 1 -2.399 6.105 6.703 1.00 1.00 C ATOM 6 CG MET A 1 -3.198 6.696 7.868 1.00 1.00 C ATOM 7 SD MET A 1 -4.912 6.215 7.739 1.00 1.00 S ATOM 8 CE MET A 1 -5.668 7.499 8.721 1.00 1.00 C ATOM 0 H1 MET A 1 -0.534 8.367 5.862 1.00 1.00 H new ATOM 0 H2 MET A 1 -2.025 9.179 5.895 1.00 1.00 H new ATOM 0 H3 MET A 1 -1.537 8.247 7.227 1.00 1.00 H new ATOM 0 HA MET A 1 -1.517 6.748 4.837 1.00 1.00 H new ATOM 0 HB2 MET A 1 -2.934 5.252 6.285 1.00 1.00 H new ATOM 0 HB3 MET A 1 -1.441 5.733 7.066 1.00 1.00 H new ATOM 0 HG2 MET A 1 -2.785 6.350 8.816 1.00 1.00 H new ATOM 0 HG3 MET A 1 -3.115 7.783 7.862 1.00 1.00 H new ATOM 0 HE1 MET A 1 -6.313 7.048 9.476 1.00 1.00 H new ATOM 0 HE2 MET A 1 -4.892 8.087 9.211 1.00 1.00 H new ATOM 0 HE3 MET A 1 -6.262 8.147 8.077 1.00 1.00 H new ATOM 16 N VAL A 2 -3.700 7.039 3.756 1.00 1.00 N ATOM 17 CA VAL A 2 -4.926 7.314 3.026 1.00 1.00 C ATOM 18 C VAL A 2 -5.418 6.028 2.361 1.00 1.00 C ATOM 19 O VAL A 2 -4.632 5.120 2.099 1.00 1.00 O ATOM 20 CB VAL A 2 -4.697 8.453 2.030 1.00 1.00 C ATOM 21 CG1 VAL A 2 -5.971 8.751 1.237 1.00 1.00 C ATOM 22 CG2 VAL A 2 -4.187 9.709 2.740 1.00 1.00 C ATOM 0 H VAL A 2 -3.030 6.453 3.258 1.00 1.00 H new ATOM 0 HA VAL A 2 -5.709 7.648 3.707 1.00 1.00 H new ATOM 0 HB VAL A 2 -3.930 8.132 1.325 1.00 1.00 H new ATOM 0 HG11 VAL A 2 -5.782 9.564 0.536 1.00 1.00 H new ATOM 0 HG12 VAL A 2 -6.273 7.860 0.686 1.00 1.00 H new ATOM 0 HG13 VAL A 2 -6.767 9.041 1.923 1.00 1.00 H new ATOM 0 HG21 VAL A 2 -4.033 10.503 2.009 1.00 1.00 H new ATOM 0 HG22 VAL A 2 -4.921 10.033 3.478 1.00 1.00 H new ATOM 0 HG23 VAL A 2 -3.244 9.487 3.239 1.00 1.00 H new ATOM 32 N VAL A 3 -6.719 5.991 2.106 1.00 1.00 N ATOM 33 CA VAL A 3 -7.326 4.831 1.477 1.00 1.00 C ATOM 34 C VAL A 3 -8.415 5.294 0.508 1.00 1.00 C ATOM 35 O VAL A 3 -9.150 6.237 0.799 1.00 1.00 O ATOM 36 CB VAL A 3 -7.845 3.867 2.546 1.00 1.00 C ATOM 37 CG1 VAL A 3 -8.564 2.677 1.907 1.00 1.00 C ATOM 38 CG2 VAL A 3 -6.711 3.398 3.459 1.00 1.00 C ATOM 0 H VAL A 3 -7.369 6.746 2.324 1.00 1.00 H new ATOM 0 HA VAL A 3 -6.587 4.281 0.895 1.00 1.00 H new ATOM 0 HB VAL A 3 -8.567 4.404 3.160 1.00 1.00 H new ATOM 0 HG11 VAL A 3 -8.923 2.007 2.688 1.00 1.00 H new ATOM 0 HG12 VAL A 3 -9.409 3.035 1.319 1.00 1.00 H new ATOM 0 HG13 VAL A 3 -7.872 2.140 1.258 1.00 1.00 H new ATOM 0 HG21 VAL A 3 -7.107 2.714 4.209 1.00 1.00 H new ATOM 0 HG22 VAL A 3 -5.954 2.886 2.865 1.00 1.00 H new ATOM 0 HG23 VAL A 3 -6.262 4.259 3.954 1.00 1.00 H new ATOM 48 N ILE A 4 -8.486 4.609 -0.624 1.00 1.00 N ATOM 49 CA ILE A 4 -9.474 4.938 -1.637 1.00 1.00 C ATOM 50 C ILE A 4 -10.096 3.647 -2.175 1.00 1.00 C ATOM 51 O ILE A 4 -9.385 2.764 -2.652 1.00 1.00 O ATOM 52 CB ILE A 4 -8.855 5.822 -2.722 1.00 1.00 C ATOM 53 CG1 ILE A 4 -8.099 6.999 -2.105 1.00 1.00 C ATOM 54 CG2 ILE A 4 -9.915 6.283 -3.725 1.00 1.00 C ATOM 55 CD1 ILE A 4 -6.587 6.774 -2.170 1.00 1.00 C ATOM 0 H ILE A 4 -7.875 3.827 -0.862 1.00 1.00 H new ATOM 0 HA ILE A 4 -10.283 5.525 -1.204 1.00 1.00 H new ATOM 0 HB ILE A 4 -8.128 5.227 -3.274 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -8.357 7.918 -2.632 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -8.407 7.130 -1.067 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -9.448 6.910 -4.485 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -10.369 5.413 -4.200 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -10.684 6.855 -3.205 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -6.073 7.626 -1.725 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -6.330 5.868 -1.622 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -6.279 6.668 -3.210 1.00 1.00 H new ATOM 66 N ASN A 5 -11.416 3.581 -2.081 1.00 1.00 N ATOM 67 CA ASN A 5 -12.141 2.412 -2.552 1.00 1.00 C ATOM 68 C ASN A 5 -11.682 1.182 -1.769 1.00 1.00 C ATOM 69 O ASN A 5 -12.260 0.847 -0.736 1.00 1.00 O ATOM 70 CB ASN A 5 -11.870 2.158 -4.036 1.00 1.00 C ATOM 71 CG ASN A 5 -12.313 0.750 -4.440 1.00 1.00 C ATOM 72 OD1 ASN A 5 -11.513 -0.122 -4.730 1.00 1.00 O ATOM 73 ND2 ASN A 5 -13.634 0.580 -4.444 1.00 1.00 N ATOM 0 H ASN A 5 -12.002 4.317 -1.686 1.00 1.00 H new ATOM 0 HA ASN A 5 -13.206 2.594 -2.406 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -12.399 2.897 -4.638 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -10.807 2.282 -4.242 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -14.031 -0.324 -4.701 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -14.249 1.354 -4.190 1.00 1.00 H new ATOM 79 N GLY A 6 -10.646 0.541 -2.290 1.00 1.00 N ATOM 80 CA GLY A 6 -10.102 -0.646 -1.652 1.00 1.00 C ATOM 81 C GLY A 6 -8.572 -0.630 -1.676 1.00 1.00 C ATOM 82 O GLY A 6 -7.936 -1.680 -1.612 1.00 1.00 O ATOM 0 H GLY A 6 -10.169 0.821 -3.147 1.00 1.00 H new ATOM 0 HA2 GLY A 6 -10.452 -0.702 -0.621 1.00 1.00 H new ATOM 0 HA3 GLY A 6 -10.468 -1.537 -2.162 1.00 1.00 H new ATOM 86 N VAL A 7 -8.027 0.574 -1.771 1.00 1.00 N ATOM 87 CA VAL A 7 -6.584 0.740 -1.806 1.00 1.00 C ATOM 88 C VAL A 7 -6.142 1.567 -0.597 1.00 1.00 C ATOM 89 O VAL A 7 -6.913 2.371 -0.073 1.00 1.00 O ATOM 90 CB VAL A 7 -6.160 1.358 -3.139 1.00 1.00 C ATOM 91 CG1 VAL A 7 -4.653 1.206 -3.359 1.00 1.00 C ATOM 92 CG2 VAL A 7 -6.947 0.747 -4.301 1.00 1.00 C ATOM 0 H VAL A 7 -8.558 1.443 -1.825 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.086 -0.228 -1.739 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.388 2.423 -3.102 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -4.378 1.654 -4.314 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -4.115 1.708 -2.555 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -4.391 0.148 -3.365 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -6.627 1.204 -5.237 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -6.764 -0.327 -4.340 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -8.012 0.928 -4.155 1.00 1.00 H new ATOM 102 N LYS A 8 -4.902 1.343 -0.188 1.00 1.00 N ATOM 103 CA LYS A 8 -4.347 2.058 0.949 1.00 1.00 C ATOM 104 C LYS A 8 -2.961 2.594 0.583 1.00 1.00 C ATOM 105 O LYS A 8 -2.280 2.029 -0.272 1.00 1.00 O ATOM 106 CB LYS A 8 -4.354 1.170 2.195 1.00 1.00 C ATOM 107 CG LYS A 8 -3.283 0.082 2.098 1.00 1.00 C ATOM 108 CD LYS A 8 -2.826 -0.364 3.489 1.00 1.00 C ATOM 109 CE LYS A 8 -1.328 -0.122 3.677 1.00 1.00 C ATOM 110 NZ LYS A 8 -0.718 -1.227 4.451 1.00 1.00 N ATOM 0 H LYS A 8 -4.265 0.676 -0.624 1.00 1.00 H new ATOM 0 HA LYS A 8 -4.967 2.920 1.196 1.00 1.00 H new ATOM 0 HB2 LYS A 8 -4.179 1.780 3.082 1.00 1.00 H new ATOM 0 HB3 LYS A 8 -5.335 0.710 2.313 1.00 1.00 H new ATOM 0 HG2 LYS A 8 -3.677 -0.773 1.549 1.00 1.00 H new ATOM 0 HG3 LYS A 8 -2.429 0.457 1.534 1.00 1.00 H new ATOM 0 HD2 LYS A 8 -3.384 0.180 4.251 1.00 1.00 H new ATOM 0 HD3 LYS A 8 -3.047 -1.422 3.626 1.00 1.00 H new ATOM 0 HE2 LYS A 8 -0.842 -0.039 2.705 1.00 1.00 H new ATOM 0 HE3 LYS A 8 -1.168 0.824 4.195 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 0.318 -1.177 4.370 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 -0.992 -1.143 5.451 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 -1.051 -2.138 4.077 1.00 1.00 H new ATOM 119 N TYR A 9 -2.586 3.676 1.248 1.00 1.00 N ATOM 120 CA TYR A 9 -1.294 4.294 1.004 1.00 1.00 C ATOM 121 C TYR A 9 -0.764 4.975 2.267 1.00 1.00 C ATOM 122 O TYR A 9 -1.492 5.126 3.247 1.00 1.00 O ATOM 123 CB TYR A 9 -1.531 5.356 -0.072 1.00 1.00 C ATOM 124 CG TYR A 9 -2.468 4.906 -1.195 1.00 1.00 C ATOM 125 CD1 TYR A 9 -3.835 4.924 -1.003 1.00 1.00 C ATOM 126 CD2 TYR A 9 -1.945 4.481 -2.399 1.00 1.00 C ATOM 127 CE1 TYR A 9 -4.716 4.501 -2.061 1.00 1.00 C ATOM 128 CE2 TYR A 9 -2.827 4.056 -3.456 1.00 1.00 C ATOM 129 CZ TYR A 9 -4.169 4.088 -3.235 1.00 1.00 C ATOM 130 OH TYR A 9 -5.001 3.687 -4.233 1.00 1.00 O ATOM 0 H TYR A 9 -3.154 4.141 1.956 1.00 1.00 H new ATOM 0 HA TYR A 9 -0.562 3.546 0.699 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -1.946 6.248 0.398 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.572 5.640 -0.505 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -4.244 5.255 -0.060 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -0.876 4.467 -2.549 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -5.787 4.512 -1.925 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -2.431 3.719 -4.403 1.00 1.00 H new ATOM 0 HH TYR A 9 -4.497 3.618 -5.071 1.00 1.00 H new ATOM 139 N ALA A 10 0.500 5.369 2.203 1.00 1.00 N ATOM 140 CA ALA A 10 1.135 6.029 3.330 1.00 1.00 C ATOM 141 C ALA A 10 2.559 6.434 2.942 1.00 1.00 C ATOM 142 O ALA A 10 3.079 5.985 1.921 1.00 1.00 O ATOM 143 CB ALA A 10 1.104 5.106 4.549 1.00 1.00 C ATOM 0 H ALA A 10 1.101 5.244 1.388 1.00 1.00 H new ATOM 0 HA ALA A 10 0.594 6.937 3.596 1.00 1.00 H new ATOM 0 HB1 ALA A 10 1.581 5.603 5.394 1.00 1.00 H new ATOM 0 HB2 ALA A 10 0.070 4.872 4.802 1.00 1.00 H new ATOM 0 HB3 ALA A 10 1.639 4.184 4.321 1.00 1.00 H new ATOM 149 N CYS A 11 3.150 7.275 3.777 1.00 1.00 N ATOM 150 CA CYS A 11 4.504 7.745 3.534 1.00 1.00 C ATOM 151 C CYS A 11 5.467 6.581 3.778 1.00 1.00 C ATOM 152 O CYS A 11 5.145 5.648 4.512 1.00 1.00 O ATOM 153 CB CYS A 11 4.846 8.959 4.400 1.00 1.00 C ATOM 154 SG CYS A 11 5.113 8.437 6.133 1.00 1.00 S ATOM 0 H CYS A 11 2.716 7.644 4.623 1.00 1.00 H new ATOM 0 HA CYS A 11 4.595 8.081 2.501 1.00 1.00 H new ATOM 0 HB2 CYS A 11 5.741 9.448 4.017 1.00 1.00 H new ATOM 0 HB3 CYS A 11 4.038 9.689 4.352 1.00 1.00 H new ATOM 158 N ASP A 12 6.628 6.674 3.148 1.00 1.00 N ATOM 159 CA ASP A 12 7.640 5.640 3.288 1.00 1.00 C ATOM 160 C ASP A 12 8.181 5.652 4.718 1.00 1.00 C ATOM 161 O ASP A 12 8.872 4.722 5.132 1.00 1.00 O ATOM 162 CB ASP A 12 8.813 5.886 2.336 1.00 1.00 C ATOM 163 CG ASP A 12 8.889 4.932 1.143 1.00 1.00 C ATOM 164 OD1 ASP A 12 9.504 3.858 1.221 1.00 1.00 O ATOM 165 OD2 ASP A 12 8.275 5.335 0.083 1.00 1.00 O ATOM 0 H ASP A 12 6.891 7.449 2.539 1.00 1.00 H new ATOM 0 HA ASP A 12 7.178 4.681 3.052 1.00 1.00 H new ATOM 0 HB2 ASP A 12 8.749 6.908 1.961 1.00 1.00 H new ATOM 0 HB3 ASP A 12 9.742 5.811 2.901 1.00 1.00 H new ATOM 170 N SER A 13 7.846 6.715 5.436 1.00 1.00 N ATOM 171 CA SER A 13 8.289 6.860 6.811 1.00 1.00 C ATOM 172 C SER A 13 7.172 6.437 7.768 1.00 1.00 C ATOM 173 O SER A 13 7.141 6.868 8.919 1.00 1.00 O ATOM 174 CB SER A 13 8.723 8.298 7.102 1.00 1.00 C ATOM 175 OG SER A 13 10.140 8.438 7.106 1.00 1.00 O ATOM 0 H SER A 13 7.272 7.484 5.090 1.00 1.00 H new ATOM 0 HA SER A 13 9.152 6.212 6.962 1.00 1.00 H new ATOM 0 HB2 SER A 13 8.295 8.964 6.353 1.00 1.00 H new ATOM 0 HB3 SER A 13 8.326 8.608 8.068 1.00 1.00 H new ATOM 0 HG SER A 13 10.376 9.370 7.294 1.00 1.00 H new ATOM 180 N CYS A 14 6.283 5.599 7.256 1.00 1.00 N ATOM 181 CA CYS A 14 5.169 5.113 8.050 1.00 1.00 C ATOM 182 C CYS A 14 4.914 3.651 7.679 1.00 1.00 C ATOM 183 O CYS A 14 4.979 2.770 8.534 1.00 1.00 O ATOM 184 CB CYS A 14 3.920 5.977 7.859 1.00 1.00 C ATOM 185 SG CYS A 14 3.999 7.442 8.952 1.00 1.00 S ATOM 0 H CYS A 14 6.312 5.244 6.300 1.00 1.00 H new ATOM 0 HA CYS A 14 5.418 5.178 9.109 1.00 1.00 H new ATOM 0 HB2 CYS A 14 3.842 6.293 6.819 1.00 1.00 H new ATOM 0 HB3 CYS A 14 3.027 5.394 8.083 1.00 1.00 H new ATOM 189 N ILE A 15 4.629 3.440 6.403 1.00 1.00 N ATOM 190 CA ILE A 15 4.364 2.100 5.907 1.00 1.00 C ATOM 191 C ILE A 15 5.571 1.206 6.197 1.00 1.00 C ATOM 192 O ILE A 15 5.432 -0.011 6.320 1.00 1.00 O ATOM 193 CB ILE A 15 3.972 2.142 4.429 1.00 1.00 C ATOM 194 CG1 ILE A 15 3.147 0.912 4.044 1.00 1.00 C ATOM 195 CG2 ILE A 15 5.205 2.307 3.539 1.00 1.00 C ATOM 196 CD1 ILE A 15 2.191 1.231 2.893 1.00 1.00 C ATOM 0 H ILE A 15 4.576 4.174 5.697 1.00 1.00 H new ATOM 0 HA ILE A 15 3.511 1.664 6.427 1.00 1.00 H new ATOM 0 HB ILE A 15 3.340 3.016 4.269 1.00 1.00 H new ATOM 0 HG12 ILE A 15 3.813 0.099 3.754 1.00 1.00 H new ATOM 0 HG13 ILE A 15 2.579 0.566 4.908 1.00 1.00 H new ATOM 0 HG21 ILE A 15 4.898 2.334 2.493 1.00 1.00 H new ATOM 0 HG22 ILE A 15 5.714 3.237 3.792 1.00 1.00 H new ATOM 0 HG23 ILE A 15 5.883 1.468 3.697 1.00 1.00 H new ATOM 0 HD11 ILE A 15 1.617 0.340 2.639 1.00 1.00 H new ATOM 0 HD12 ILE A 15 1.511 2.027 3.195 1.00 1.00 H new ATOM 0 HD13 ILE A 15 2.763 1.554 2.023 1.00 1.00 H new ATOM 207 N LYS A 16 6.729 1.843 6.299 1.00 1.00 N ATOM 208 CA LYS A 16 7.959 1.121 6.572 1.00 1.00 C ATOM 209 C LYS A 16 8.212 1.105 8.081 1.00 1.00 C ATOM 210 O LYS A 16 8.971 0.274 8.578 1.00 1.00 O ATOM 211 CB LYS A 16 9.116 1.707 5.761 1.00 1.00 C ATOM 212 CG LYS A 16 9.762 0.639 4.877 1.00 1.00 C ATOM 213 CD LYS A 16 11.283 0.806 4.837 1.00 1.00 C ATOM 214 CE LYS A 16 11.709 1.668 3.647 1.00 1.00 C ATOM 215 NZ LYS A 16 12.063 3.032 4.095 1.00 1.00 N ATOM 0 H LYS A 16 6.840 2.852 6.197 1.00 1.00 H new ATOM 0 HA LYS A 16 7.870 0.083 6.252 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.752 2.526 5.141 1.00 1.00 H new ATOM 0 HB3 LYS A 16 9.862 2.126 6.436 1.00 1.00 H new ATOM 0 HG2 LYS A 16 9.511 -0.352 5.256 1.00 1.00 H new ATOM 0 HG3 LYS A 16 9.359 0.706 3.867 1.00 1.00 H new ATOM 0 HD2 LYS A 16 11.627 1.265 5.764 1.00 1.00 H new ATOM 0 HD3 LYS A 16 11.758 -0.173 4.770 1.00 1.00 H new ATOM 0 HE2 LYS A 16 12.562 1.211 3.146 1.00 1.00 H new ATOM 0 HE3 LYS A 16 10.900 1.717 2.918 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 12.350 3.603 3.275 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 11.239 3.472 4.552 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 12.850 2.981 4.773 1.00 1.00 H new ATOM 224 N SER A 17 7.561 2.032 8.768 1.00 1.00 N ATOM 225 CA SER A 17 7.705 2.135 10.209 1.00 1.00 C ATOM 226 C SER A 17 6.557 1.401 10.904 1.00 1.00 C ATOM 227 O SER A 17 6.742 0.301 11.422 1.00 1.00 O ATOM 228 CB SER A 17 7.747 3.598 10.656 1.00 1.00 C ATOM 229 OG SER A 17 7.654 4.496 9.553 1.00 1.00 O ATOM 0 H SER A 17 6.932 2.719 8.352 1.00 1.00 H new ATOM 0 HA SER A 17 8.649 1.670 10.492 1.00 1.00 H new ATOM 0 HB2 SER A 17 6.928 3.789 11.349 1.00 1.00 H new ATOM 0 HB3 SER A 17 8.674 3.785 11.199 1.00 1.00 H new ATOM 0 HG SER A 17 7.601 5.417 9.884 1.00 1.00 H new ATOM 234 N HIS A 18 5.397 2.040 10.894 1.00 1.00 N ATOM 235 CA HIS A 18 4.218 1.460 11.517 1.00 1.00 C ATOM 236 C HIS A 18 3.200 2.563 11.813 1.00 1.00 C ATOM 237 O HIS A 18 2.000 2.302 11.890 1.00 1.00 O ATOM 238 CB HIS A 18 4.600 0.657 12.762 1.00 1.00 C ATOM 239 CG HIS A 18 5.699 1.286 13.584 1.00 1.00 C ATOM 240 ND1 HIS A 18 5.606 2.564 14.107 1.00 1.00 N ATOM 241 CD2 HIS A 18 6.914 0.800 13.970 1.00 1.00 C ATOM 242 CE1 HIS A 18 6.720 2.825 14.774 1.00 1.00 C ATOM 243 NE2 HIS A 18 7.530 1.730 14.688 1.00 1.00 N ATOM 0 H HIS A 18 5.247 2.953 10.465 1.00 1.00 H new ATOM 0 HA HIS A 18 3.750 0.755 10.831 1.00 1.00 H new ATOM 0 HB2 HIS A 18 3.716 0.535 13.388 1.00 1.00 H new ATOM 0 HB3 HIS A 18 4.915 -0.341 12.456 1.00 1.00 H new ATOM 0 HD2 HIS A 18 7.308 -0.177 13.731 1.00 1.00 H new ATOM 0 HE1 HIS A 18 6.948 3.743 15.295 1.00 1.00 H new ATOM 0 HE2 HIS A 18 8.456 1.641 15.107 1.00 1.00 H new ATOM 250 N LYS A 19 3.716 3.773 11.970 1.00 1.00 N ATOM 251 CA LYS A 19 2.866 4.917 12.256 1.00 1.00 C ATOM 252 C LYS A 19 1.754 4.996 11.209 1.00 1.00 C ATOM 253 O LYS A 19 0.725 5.630 11.437 1.00 1.00 O ATOM 254 CB LYS A 19 3.703 6.194 12.362 1.00 1.00 C ATOM 255 CG LYS A 19 2.834 7.387 12.763 1.00 1.00 C ATOM 256 CD LYS A 19 3.681 8.490 13.402 1.00 1.00 C ATOM 257 CE LYS A 19 4.340 7.999 14.692 1.00 1.00 C ATOM 258 NZ LYS A 19 3.380 7.213 15.497 1.00 1.00 N ATOM 0 H LYS A 19 4.711 3.986 11.905 1.00 1.00 H new ATOM 0 HA LYS A 19 2.383 4.799 13.226 1.00 1.00 H new ATOM 0 HB2 LYS A 19 4.496 6.054 13.097 1.00 1.00 H new ATOM 0 HB3 LYS A 19 4.187 6.397 11.406 1.00 1.00 H new ATOM 0 HG2 LYS A 19 2.321 7.780 11.885 1.00 1.00 H new ATOM 0 HG3 LYS A 19 2.064 7.062 13.463 1.00 1.00 H new ATOM 0 HD2 LYS A 19 4.448 8.817 12.700 1.00 1.00 H new ATOM 0 HD3 LYS A 19 3.055 9.356 13.616 1.00 1.00 H new ATOM 0 HE2 LYS A 19 5.210 7.387 14.453 1.00 1.00 H new ATOM 0 HE3 LYS A 19 4.698 8.850 15.271 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 3.667 7.232 16.496 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 2.429 7.624 15.402 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 3.367 6.229 15.159 1.00 1.00 H new ATOM 267 N ALA A 20 1.999 4.343 10.082 1.00 1.00 N ATOM 268 CA ALA A 20 1.031 4.331 8.998 1.00 1.00 C ATOM 269 C ALA A 20 -0.378 4.201 9.580 1.00 1.00 C ATOM 270 O ALA A 20 -1.341 4.701 9.001 1.00 1.00 O ATOM 271 CB ALA A 20 1.366 3.199 8.026 1.00 1.00 C ATOM 0 H ALA A 20 2.854 3.818 9.896 1.00 1.00 H new ATOM 0 HA ALA A 20 1.072 5.265 8.437 1.00 1.00 H new ATOM 0 HB1 ALA A 20 0.640 3.190 7.213 1.00 1.00 H new ATOM 0 HB2 ALA A 20 2.365 3.353 7.618 1.00 1.00 H new ATOM 0 HB3 ALA A 20 1.332 2.245 8.553 1.00 1.00 H new ATOM 277 N ALA A 21 -0.455 3.528 10.718 1.00 1.00 N ATOM 278 CA ALA A 21 -1.729 3.326 11.385 1.00 1.00 C ATOM 279 C ALA A 21 -2.598 4.571 11.203 1.00 1.00 C ATOM 280 O ALA A 21 -3.777 4.468 10.869 1.00 1.00 O ATOM 281 CB ALA A 21 -1.488 2.993 12.858 1.00 1.00 C ATOM 0 H ALA A 21 0.346 3.115 11.196 1.00 1.00 H new ATOM 0 HA ALA A 21 -2.263 2.484 10.944 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -2.445 2.842 13.358 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.892 2.084 12.933 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -0.956 3.816 13.335 1.00 1.00 H new ATOM 287 N GLN A 22 -1.981 5.722 11.429 1.00 1.00 N ATOM 288 CA GLN A 22 -2.683 6.987 11.293 1.00 1.00 C ATOM 289 C GLN A 22 -1.763 8.042 10.675 1.00 1.00 C ATOM 290 O GLN A 22 -1.794 9.206 11.071 1.00 1.00 O ATOM 291 CB GLN A 22 -3.229 7.458 12.643 1.00 1.00 C ATOM 292 CG GLN A 22 -4.142 8.674 12.471 1.00 1.00 C ATOM 293 CD GLN A 22 -3.808 9.760 13.495 1.00 1.00 C ATOM 294 OE1 GLN A 22 -3.236 10.791 13.181 1.00 1.00 O ATOM 295 NE2 GLN A 22 -4.193 9.472 14.735 1.00 1.00 N ATOM 0 H GLN A 22 -1.003 5.805 11.705 1.00 1.00 H new ATOM 0 HA GLN A 22 -3.532 6.839 10.626 1.00 1.00 H new ATOM 0 HB2 GLN A 22 -3.782 6.648 13.118 1.00 1.00 H new ATOM 0 HB3 GLN A 22 -2.401 7.711 13.306 1.00 1.00 H new ATOM 0 HG2 GLN A 22 -4.034 9.074 11.463 1.00 1.00 H new ATOM 0 HG3 GLN A 22 -5.183 8.371 12.584 1.00 1.00 H new ATOM 0 HE21 GLN A 22 -4.668 8.590 14.930 1.00 1.00 H new ATOM 0 HE22 GLN A 22 -4.014 10.133 15.491 1.00 1.00 H new ATOM 302 N CYS A 23 -0.967 7.596 9.714 1.00 1.00 N ATOM 303 CA CYS A 23 -0.040 8.487 9.038 1.00 1.00 C ATOM 304 C CYS A 23 -0.813 9.724 8.574 1.00 1.00 C ATOM 305 O CYS A 23 -1.998 9.636 8.259 1.00 1.00 O ATOM 306 CB CYS A 23 0.670 7.789 7.876 1.00 1.00 C ATOM 307 SG CYS A 23 1.250 9.029 6.661 1.00 1.00 S ATOM 0 H CYS A 23 -0.945 6.630 9.388 1.00 1.00 H new ATOM 0 HA CYS A 23 0.746 8.790 9.729 1.00 1.00 H new ATOM 0 HB2 CYS A 23 1.515 7.211 8.250 1.00 1.00 H new ATOM 0 HB3 CYS A 23 -0.009 7.085 7.394 1.00 1.00 H new ATOM 311 N GLU A 24 -0.110 10.847 8.548 1.00 1.00 N ATOM 312 CA GLU A 24 -0.715 12.099 8.128 1.00 1.00 C ATOM 313 C GLU A 24 0.367 13.135 7.820 1.00 1.00 C ATOM 314 O GLU A 24 0.142 14.336 7.968 1.00 1.00 O ATOM 315 CB GLU A 24 -1.687 12.620 9.189 1.00 1.00 C ATOM 316 CG GLU A 24 -3.104 12.736 8.625 1.00 1.00 C ATOM 317 CD GLU A 24 -3.157 13.747 7.477 1.00 1.00 C ATOM 318 OE1 GLU A 24 -3.662 13.427 6.391 1.00 1.00 O ATOM 319 OE2 GLU A 24 -2.649 14.903 7.745 1.00 1.00 O ATOM 0 H GLU A 24 0.873 10.916 8.811 1.00 1.00 H new ATOM 0 HA GLU A 24 -1.285 11.917 7.217 1.00 1.00 H new ATOM 0 HB2 GLU A 24 -1.687 11.949 10.048 1.00 1.00 H new ATOM 0 HB3 GLU A 24 -1.353 13.594 9.546 1.00 1.00 H new ATOM 0 HG2 GLU A 24 -3.439 11.761 8.271 1.00 1.00 H new ATOM 0 HG3 GLU A 24 -3.790 13.042 9.415 1.00 1.00 H new ATOM 325 N HIS A 25 1.518 12.633 7.397 1.00 1.00 N ATOM 326 CA HIS A 25 2.636 13.500 7.066 1.00 1.00 C ATOM 327 C HIS A 25 2.460 14.047 5.649 1.00 1.00 C ATOM 328 O HIS A 25 1.655 13.530 4.875 1.00 1.00 O ATOM 329 CB HIS A 25 3.966 12.770 7.259 1.00 1.00 C ATOM 330 CG HIS A 25 4.101 12.082 8.597 1.00 1.00 C ATOM 331 ND1 HIS A 25 3.740 10.762 8.802 1.00 1.00 N ATOM 332 CD2 HIS A 25 4.562 12.546 9.794 1.00 1.00 C ATOM 333 CE1 HIS A 25 3.976 10.455 10.069 1.00 1.00 C ATOM 334 NE2 HIS A 25 4.485 11.563 10.683 1.00 1.00 N ATOM 0 H HIS A 25 1.700 11.637 7.276 1.00 1.00 H new ATOM 0 HA HIS A 25 2.654 14.351 7.747 1.00 1.00 H new ATOM 0 HB2 HIS A 25 4.080 12.029 6.468 1.00 1.00 H new ATOM 0 HB3 HIS A 25 4.781 13.485 7.146 1.00 1.00 H new ATOM 0 HD2 HIS A 25 4.928 13.544 9.986 1.00 1.00 H new ATOM 0 HE1 HIS A 25 3.797 9.497 10.534 1.00 1.00 H new ATOM 0 HE2 HIS A 25 4.761 11.625 11.663 1.00 1.00 H new ATOM 341 N ASN A 26 3.227 15.085 5.349 1.00 1.00 N ATOM 342 CA ASN A 26 3.165 15.708 4.038 1.00 1.00 C ATOM 343 C ASN A 26 4.464 15.422 3.282 1.00 1.00 C ATOM 344 O ASN A 26 4.435 15.057 2.107 1.00 1.00 O ATOM 345 CB ASN A 26 3.010 17.225 4.155 1.00 1.00 C ATOM 346 CG ASN A 26 1.560 17.607 4.462 1.00 1.00 C ATOM 347 OD1 ASN A 26 0.710 17.673 3.589 1.00 1.00 O ATOM 348 ND2 ASN A 26 1.326 17.853 5.748 1.00 1.00 N ATOM 0 H ASN A 26 3.895 15.510 5.992 1.00 1.00 H new ATOM 0 HA ASN A 26 2.304 15.298 3.510 1.00 1.00 H new ATOM 0 HB2 ASN A 26 3.663 17.601 4.942 1.00 1.00 H new ATOM 0 HB3 ASN A 26 3.326 17.699 3.226 1.00 1.00 H new ATOM 0 HD21 ASN A 26 0.389 18.115 6.055 1.00 1.00 H new ATOM 0 HD22 ASN A 26 2.083 17.779 6.427 1.00 1.00 H new ATOM 354 N ASP A 27 5.572 15.598 3.985 1.00 1.00 N ATOM 355 CA ASP A 27 6.878 15.364 3.394 1.00 1.00 C ATOM 356 C ASP A 27 7.067 13.863 3.162 1.00 1.00 C ATOM 357 O ASP A 27 6.181 13.068 3.472 1.00 1.00 O ATOM 358 CB ASP A 27 7.996 15.842 4.322 1.00 1.00 C ATOM 359 CG ASP A 27 9.298 16.231 3.620 1.00 1.00 C ATOM 360 OD1 ASP A 27 10.260 15.451 3.579 1.00 1.00 O ATOM 361 OD2 ASP A 27 9.302 17.409 3.092 1.00 1.00 O ATOM 0 H ASP A 27 5.593 15.900 4.959 1.00 1.00 H new ATOM 0 HA ASP A 27 6.927 15.916 2.455 1.00 1.00 H new ATOM 0 HB2 ASP A 27 7.635 16.701 4.888 1.00 1.00 H new ATOM 0 HB3 ASP A 27 8.211 15.053 5.043 1.00 1.00 H new ATOM 366 N ARG A 28 8.226 13.521 2.619 1.00 1.00 N ATOM 367 CA ARG A 28 8.542 12.130 2.342 1.00 1.00 C ATOM 368 C ARG A 28 7.680 11.610 1.190 1.00 1.00 C ATOM 369 O ARG A 28 6.567 12.090 0.977 1.00 1.00 O ATOM 370 CB ARG A 28 8.312 11.257 3.577 1.00 1.00 C ATOM 371 CG ARG A 28 9.640 10.758 4.150 1.00 1.00 C ATOM 372 CD ARG A 28 9.769 9.242 3.993 1.00 1.00 C ATOM 373 NE ARG A 28 11.048 8.909 3.326 1.00 1.00 N ATOM 374 CZ ARG A 28 12.263 9.251 3.805 1.00 1.00 C ATOM 375 NH1 ARG A 28 12.375 9.941 4.961 1.00 1.00 N ATOM 376 NH2 ARG A 28 13.340 8.903 3.127 1.00 1.00 N ATOM 0 H ARG A 28 8.958 14.184 2.363 1.00 1.00 H new ATOM 0 HA ARG A 28 9.595 12.077 2.065 1.00 1.00 H new ATOM 0 HB2 ARG A 28 7.776 11.828 4.335 1.00 1.00 H new ATOM 0 HB3 ARG A 28 7.683 10.407 3.314 1.00 1.00 H new ATOM 0 HG2 ARG A 28 10.468 11.252 3.641 1.00 1.00 H new ATOM 0 HG3 ARG A 28 9.709 11.025 5.204 1.00 1.00 H new ATOM 0 HD2 ARG A 28 9.723 8.762 4.970 1.00 1.00 H new ATOM 0 HD3 ARG A 28 8.934 8.856 3.409 1.00 1.00 H new ATOM 0 HE ARG A 28 11.009 8.389 2.450 1.00 1.00 H new ATOM 0 HH11 ARG A 28 11.538 10.208 5.479 1.00 1.00 H new ATOM 0 HH12 ARG A 28 13.297 10.195 5.316 1.00 1.00 H new ATOM 0 HH21 ARG A 28 13.247 8.383 2.254 1.00 1.00 H new ATOM 0 HH22 ARG A 28 14.265 9.154 3.476 1.00 1.00 H new ATOM 385 N PRO A 29 8.240 10.610 0.459 1.00 1.00 N ATOM 386 CA PRO A 29 7.534 10.019 -0.666 1.00 1.00 C ATOM 387 C PRO A 29 6.419 9.090 -0.185 1.00 1.00 C ATOM 388 O PRO A 29 6.598 8.342 0.775 1.00 1.00 O ATOM 389 CB PRO A 29 8.606 9.296 -1.467 1.00 1.00 C ATOM 390 CG PRO A 29 9.783 9.117 -0.521 1.00 1.00 C ATOM 391 CD PRO A 29 9.555 10.017 0.683 1.00 1.00 C ATOM 0 HA PRO A 29 7.028 10.762 -1.283 1.00 1.00 H new ATOM 0 HB2 PRO A 29 8.243 8.333 -1.825 1.00 1.00 H new ATOM 0 HB3 PRO A 29 8.895 9.874 -2.345 1.00 1.00 H new ATOM 0 HG2 PRO A 29 9.867 8.076 -0.209 1.00 1.00 H new ATOM 0 HG3 PRO A 29 10.717 9.376 -1.020 1.00 1.00 H new ATOM 0 HD2 PRO A 29 9.580 9.448 1.613 1.00 1.00 H new ATOM 0 HD3 PRO A 29 10.327 10.783 0.757 1.00 1.00 H new ATOM 396 N LEU A 30 5.290 9.167 -0.876 1.00 1.00 N ATOM 397 CA LEU A 30 4.145 8.341 -0.532 1.00 1.00 C ATOM 398 C LEU A 30 4.240 7.008 -1.277 1.00 1.00 C ATOM 399 O LEU A 30 4.894 6.918 -2.314 1.00 1.00 O ATOM 400 CB LEU A 30 2.841 9.099 -0.792 1.00 1.00 C ATOM 401 CG LEU A 30 1.657 8.723 0.101 1.00 1.00 C ATOM 402 CD1 LEU A 30 1.890 9.179 1.542 1.00 1.00 C ATOM 403 CD2 LEU A 30 0.346 9.269 -0.468 1.00 1.00 C ATOM 0 H LEU A 30 5.144 9.788 -1.672 1.00 1.00 H new ATOM 0 HA LEU A 30 4.147 8.112 0.534 1.00 1.00 H new ATOM 0 HB2 LEU A 30 3.034 10.165 -0.675 1.00 1.00 H new ATOM 0 HB3 LEU A 30 2.552 8.939 -1.831 1.00 1.00 H new ATOM 0 HG LEU A 30 1.573 7.636 0.117 1.00 1.00 H new ATOM 0 HD11 LEU A 30 1.033 8.899 2.155 1.00 1.00 H new ATOM 0 HD12 LEU A 30 2.788 8.702 1.934 1.00 1.00 H new ATOM 0 HD13 LEU A 30 2.015 10.262 1.565 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -0.480 8.988 0.186 1.00 1.00 H new ATOM 0 HD22 LEU A 30 0.403 10.356 -0.534 1.00 1.00 H new ATOM 0 HD23 LEU A 30 0.180 8.853 -1.462 1.00 1.00 H new ATOM 414 N LYS A 31 3.577 6.006 -0.718 1.00 1.00 N ATOM 415 CA LYS A 31 3.580 4.682 -1.317 1.00 1.00 C ATOM 416 C LYS A 31 2.171 4.090 -1.238 1.00 1.00 C ATOM 417 O LYS A 31 1.333 4.569 -0.474 1.00 1.00 O ATOM 418 CB LYS A 31 4.652 3.804 -0.670 1.00 1.00 C ATOM 419 CG LYS A 31 5.395 2.982 -1.725 1.00 1.00 C ATOM 420 CD LYS A 31 6.645 2.327 -1.131 1.00 1.00 C ATOM 421 CE LYS A 31 7.167 1.214 -2.042 1.00 1.00 C ATOM 422 NZ LYS A 31 7.334 -0.043 -1.279 1.00 1.00 N ATOM 0 H LYS A 31 3.035 6.084 0.142 1.00 1.00 H new ATOM 0 HA LYS A 31 3.844 4.741 -2.373 1.00 1.00 H new ATOM 0 HB2 LYS A 31 5.360 4.429 -0.126 1.00 1.00 H new ATOM 0 HB3 LYS A 31 4.191 3.137 0.058 1.00 1.00 H new ATOM 0 HG2 LYS A 31 4.733 2.214 -2.125 1.00 1.00 H new ATOM 0 HG3 LYS A 31 5.678 3.625 -2.559 1.00 1.00 H new ATOM 0 HD2 LYS A 31 7.421 3.079 -0.989 1.00 1.00 H new ATOM 0 HD3 LYS A 31 6.413 1.918 -0.148 1.00 1.00 H new ATOM 0 HE2 LYS A 31 6.473 1.056 -2.868 1.00 1.00 H new ATOM 0 HE3 LYS A 31 8.120 1.511 -2.479 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 7.689 -0.788 -1.911 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 8.013 0.108 -0.506 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 6.417 -0.333 -0.883 1.00 1.00 H new ATOM 431 N ILE A 32 1.952 3.057 -2.038 1.00 1.00 N ATOM 432 CA ILE A 32 0.659 2.394 -2.069 1.00 1.00 C ATOM 433 C ILE A 32 0.804 0.978 -1.508 1.00 1.00 C ATOM 434 O ILE A 32 1.914 0.462 -1.395 1.00 1.00 O ATOM 435 CB ILE A 32 0.067 2.440 -3.479 1.00 1.00 C ATOM 436 CG1 ILE A 32 0.308 1.122 -4.218 1.00 1.00 C ATOM 437 CG2 ILE A 32 0.603 3.641 -4.260 1.00 1.00 C ATOM 438 CD1 ILE A 32 -0.330 1.149 -5.609 1.00 1.00 C ATOM 0 H ILE A 32 2.649 2.662 -2.670 1.00 1.00 H new ATOM 0 HA ILE A 32 -0.054 2.918 -1.432 1.00 1.00 H new ATOM 0 HB ILE A 32 -1.012 2.568 -3.392 1.00 1.00 H new ATOM 0 HG12 ILE A 32 1.379 0.942 -4.309 1.00 1.00 H new ATOM 0 HG13 ILE A 32 -0.106 0.296 -3.640 1.00 1.00 H new ATOM 0 HG21 ILE A 32 0.166 3.650 -5.259 1.00 1.00 H new ATOM 0 HG22 ILE A 32 0.338 4.561 -3.740 1.00 1.00 H new ATOM 0 HG23 ILE A 32 1.688 3.569 -4.339 1.00 1.00 H new ATOM 0 HD11 ILE A 32 -0.144 0.201 -6.113 1.00 1.00 H new ATOM 0 HD12 ILE A 32 -1.405 1.305 -5.513 1.00 1.00 H new ATOM 0 HD13 ILE A 32 0.104 1.961 -6.193 1.00 1.00 H new ATOM 449 N LEU A 33 -0.335 0.389 -1.173 1.00 1.00 N ATOM 450 CA LEU A 33 -0.350 -0.957 -0.627 1.00 1.00 C ATOM 451 C LEU A 33 -1.785 -1.341 -0.266 1.00 1.00 C ATOM 452 O LEU A 33 -2.703 -0.535 -0.413 1.00 1.00 O ATOM 453 CB LEU A 33 0.631 -1.071 0.542 1.00 1.00 C ATOM 454 CG LEU A 33 1.858 -1.953 0.305 1.00 1.00 C ATOM 455 CD1 LEU A 33 2.830 -1.871 1.484 1.00 1.00 C ATOM 456 CD2 LEU A 33 1.447 -3.395 0.000 1.00 1.00 C ATOM 0 H LEU A 33 -1.254 0.820 -1.269 1.00 1.00 H new ATOM 0 HA LEU A 33 -0.007 -1.675 -1.372 1.00 1.00 H new ATOM 0 HB2 LEU A 33 0.973 -0.069 0.802 1.00 1.00 H new ATOM 0 HB3 LEU A 33 0.092 -1.458 1.406 1.00 1.00 H new ATOM 0 HG LEU A 33 2.384 -1.576 -0.572 1.00 1.00 H new ATOM 0 HD11 LEU A 33 3.693 -2.508 1.289 1.00 1.00 H new ATOM 0 HD12 LEU A 33 3.161 -0.840 1.612 1.00 1.00 H new ATOM 0 HD13 LEU A 33 2.329 -2.207 2.392 1.00 1.00 H new ATOM 0 HD21 LEU A 33 2.338 -4.000 -0.164 1.00 1.00 H new ATOM 0 HD22 LEU A 33 0.884 -3.799 0.842 1.00 1.00 H new ATOM 0 HD23 LEU A 33 0.825 -3.415 -0.895 1.00 1.00 H new ATOM 467 N LYS A 34 -1.936 -2.572 0.200 1.00 1.00 N ATOM 468 CA LYS A 34 -3.244 -3.072 0.583 1.00 1.00 C ATOM 469 C LYS A 34 -3.290 -3.259 2.102 1.00 1.00 C ATOM 470 O LYS A 34 -2.250 -3.375 2.748 1.00 1.00 O ATOM 471 CB LYS A 34 -3.585 -4.340 -0.202 1.00 1.00 C ATOM 472 CG LYS A 34 -4.894 -4.170 -0.976 1.00 1.00 C ATOM 473 CD LYS A 34 -5.734 -5.448 -0.918 1.00 1.00 C ATOM 474 CE LYS A 34 -5.545 -6.287 -2.184 1.00 1.00 C ATOM 475 NZ LYS A 34 -5.801 -5.469 -3.391 1.00 1.00 N ATOM 0 H LYS A 34 -1.173 -3.238 0.321 1.00 1.00 H new ATOM 0 HA LYS A 34 -4.017 -2.348 0.326 1.00 1.00 H new ATOM 0 HB2 LYS A 34 -2.776 -4.572 -0.895 1.00 1.00 H new ATOM 0 HB3 LYS A 34 -3.670 -5.184 0.482 1.00 1.00 H new ATOM 0 HG2 LYS A 34 -5.462 -3.338 -0.560 1.00 1.00 H new ATOM 0 HG3 LYS A 34 -4.677 -3.920 -2.014 1.00 1.00 H new ATOM 0 HD2 LYS A 34 -5.451 -6.034 -0.044 1.00 1.00 H new ATOM 0 HD3 LYS A 34 -6.787 -5.190 -0.802 1.00 1.00 H new ATOM 0 HE2 LYS A 34 -4.531 -6.685 -2.216 1.00 1.00 H new ATOM 0 HE3 LYS A 34 -6.222 -7.141 -2.166 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 -6.231 -6.063 -4.128 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 -6.449 -4.691 -3.152 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 -4.904 -5.077 -3.741 1.00 1.00 H new ATOM 484 N PRO A 35 -4.539 -3.283 2.641 1.00 1.00 N ATOM 485 CA PRO A 35 -4.733 -3.454 4.071 1.00 1.00 C ATOM 486 C PRO A 35 -4.488 -4.905 4.488 1.00 1.00 C ATOM 487 O PRO A 35 -4.141 -5.743 3.657 1.00 1.00 O ATOM 488 CB PRO A 35 -6.158 -2.994 4.332 1.00 1.00 C ATOM 489 CG PRO A 35 -6.859 -3.022 2.984 1.00 1.00 C ATOM 490 CD PRO A 35 -5.793 -3.148 1.907 1.00 1.00 C ATOM 0 HA PRO A 35 -4.026 -2.874 4.664 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -6.656 -3.651 5.045 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -6.173 -1.991 4.759 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -7.554 -3.860 2.933 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.443 -2.113 2.839 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -5.974 -4.014 1.270 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.780 -2.272 1.258 1.00 1.00 H new ATOM 495 N ARG A 36 -4.676 -5.158 5.775 1.00 1.00 N ATOM 496 CA ARG A 36 -4.480 -6.493 6.312 1.00 1.00 C ATOM 497 C ARG A 36 -2.999 -6.734 6.608 1.00 1.00 C ATOM 498 O ARG A 36 -2.636 -7.754 7.191 1.00 1.00 O ATOM 499 CB ARG A 36 -4.978 -7.559 5.335 1.00 1.00 C ATOM 500 CG ARG A 36 -5.383 -8.835 6.074 1.00 1.00 C ATOM 501 CD ARG A 36 -6.782 -9.291 5.655 1.00 1.00 C ATOM 502 NE ARG A 36 -7.558 -9.702 6.847 1.00 1.00 N ATOM 503 CZ ARG A 36 -7.364 -10.861 7.513 1.00 1.00 C ATOM 504 NH1 ARG A 36 -6.417 -11.733 7.109 1.00 1.00 N ATOM 505 NH2 ARG A 36 -8.116 -11.127 8.565 1.00 1.00 N ATOM 0 H ARG A 36 -4.962 -4.460 6.462 1.00 1.00 H new ATOM 0 HA ARG A 36 -5.055 -6.566 7.235 1.00 1.00 H new ATOM 0 HB2 ARG A 36 -5.830 -7.174 4.774 1.00 1.00 H new ATOM 0 HB3 ARG A 36 -4.196 -7.787 4.611 1.00 1.00 H new ATOM 0 HG2 ARG A 36 -4.661 -9.625 5.865 1.00 1.00 H new ATOM 0 HG3 ARG A 36 -5.361 -8.659 7.149 1.00 1.00 H new ATOM 0 HD2 ARG A 36 -7.297 -8.482 5.136 1.00 1.00 H new ATOM 0 HD3 ARG A 36 -6.708 -10.123 4.954 1.00 1.00 H new ATOM 0 HE ARG A 36 -8.284 -9.071 7.186 1.00 1.00 H new ATOM 0 HH11 ARG A 36 -5.841 -11.519 6.295 1.00 1.00 H new ATOM 0 HH12 ARG A 36 -6.277 -12.606 7.618 1.00 1.00 H new ATOM 0 HH21 ARG A 36 -8.830 -10.462 8.863 1.00 1.00 H new ATOM 0 HH22 ARG A 36 -7.983 -11.997 9.080 1.00 1.00 H new ATOM 514 N GLY A 37 -2.182 -5.777 6.192 1.00 1.00 N ATOM 515 CA GLY A 37 -0.748 -5.872 6.405 1.00 1.00 C ATOM 516 C GLY A 37 -0.396 -5.650 7.877 1.00 1.00 C ATOM 517 O GLY A 37 -1.256 -5.770 8.749 1.00 1.00 O ATOM 0 H GLY A 37 -2.486 -4.932 5.708 1.00 1.00 H new ATOM 0 HA2 GLY A 37 -0.394 -6.852 6.087 1.00 1.00 H new ATOM 0 HA3 GLY A 37 -0.236 -5.133 5.789 1.00 1.00 H new ATOM 521 N ARG A 38 0.869 -5.330 8.109 1.00 1.00 N ATOM 522 CA ARG A 38 1.345 -5.091 9.461 1.00 1.00 C ATOM 523 C ARG A 38 2.862 -5.274 9.529 1.00 1.00 C ATOM 524 O ARG A 38 3.571 -4.418 10.058 1.00 1.00 O ATOM 525 CB ARG A 38 0.678 -6.042 10.456 1.00 1.00 C ATOM 526 CG ARG A 38 1.689 -6.561 11.481 1.00 1.00 C ATOM 527 CD ARG A 38 0.989 -7.334 12.600 1.00 1.00 C ATOM 528 NE ARG A 38 1.747 -8.564 12.917 1.00 1.00 N ATOM 529 CZ ARG A 38 1.594 -9.277 14.053 1.00 1.00 C ATOM 530 NH1 ARG A 38 0.706 -8.886 14.992 1.00 1.00 N ATOM 531 NH2 ARG A 38 2.324 -10.361 14.233 1.00 1.00 N ATOM 0 H ARG A 38 1.579 -5.231 7.383 1.00 1.00 H new ATOM 0 HA ARG A 38 1.087 -4.066 9.727 1.00 1.00 H new ATOM 0 HB2 ARG A 38 -0.134 -5.526 10.969 1.00 1.00 H new ATOM 0 HB3 ARG A 38 0.234 -6.881 9.921 1.00 1.00 H new ATOM 0 HG2 ARG A 38 2.414 -7.207 10.986 1.00 1.00 H new ATOM 0 HG3 ARG A 38 2.244 -5.724 11.905 1.00 1.00 H new ATOM 0 HD2 ARG A 38 0.907 -6.708 13.489 1.00 1.00 H new ATOM 0 HD3 ARG A 38 -0.026 -7.591 12.296 1.00 1.00 H new ATOM 0 HE ARG A 38 2.429 -8.894 12.234 1.00 1.00 H new ATOM 0 HH11 ARG A 38 0.145 -8.047 14.845 1.00 1.00 H new ATOM 0 HH12 ARG A 38 0.596 -9.430 15.848 1.00 1.00 H new ATOM 0 HH21 ARG A 38 2.993 -10.650 13.519 1.00 1.00 H new ATOM 0 HH22 ARG A 38 2.220 -10.910 15.086 1.00 1.00 H new ATOM 540 N PRO A 39 3.329 -6.424 8.973 1.00 1.00 N ATOM 541 CA PRO A 39 4.749 -6.730 8.966 1.00 1.00 C ATOM 542 C PRO A 39 5.486 -5.886 7.925 1.00 1.00 C ATOM 543 O PRO A 39 4.887 -5.434 6.949 1.00 1.00 O ATOM 544 CB PRO A 39 4.829 -8.221 8.688 1.00 1.00 C ATOM 545 CG PRO A 39 3.486 -8.606 8.090 1.00 1.00 C ATOM 546 CD PRO A 39 2.518 -7.459 8.338 1.00 1.00 C ATOM 0 HA PRO A 39 5.236 -6.489 9.911 1.00 1.00 H new ATOM 0 HB2 PRO A 39 5.643 -8.447 7.999 1.00 1.00 H new ATOM 0 HB3 PRO A 39 5.023 -8.779 9.604 1.00 1.00 H new ATOM 0 HG2 PRO A 39 3.585 -8.798 7.022 1.00 1.00 H new ATOM 0 HG3 PRO A 39 3.115 -9.524 8.545 1.00 1.00 H new ATOM 0 HD2 PRO A 39 2.079 -7.103 7.406 1.00 1.00 H new ATOM 0 HD3 PRO A 39 1.694 -7.768 8.981 1.00 1.00 H new ATOM 551 N PRO A 40 6.810 -5.694 8.172 1.00 1.00 N ATOM 552 CA PRO A 40 7.635 -4.912 7.267 1.00 1.00 C ATOM 553 C PRO A 40 7.952 -5.702 5.995 1.00 1.00 C ATOM 554 O PRO A 40 7.319 -5.500 4.961 1.00 1.00 O ATOM 555 CB PRO A 40 8.875 -4.559 8.072 1.00 1.00 C ATOM 556 CG PRO A 40 8.911 -5.538 9.234 1.00 1.00 C ATOM 557 CD PRO A 40 7.553 -6.214 9.317 1.00 1.00 C ATOM 0 HA PRO A 40 7.135 -4.010 6.914 1.00 1.00 H new ATOM 0 HB2 PRO A 40 9.774 -4.644 7.462 1.00 1.00 H new ATOM 0 HB3 PRO A 40 8.829 -3.530 8.429 1.00 1.00 H new ATOM 0 HG2 PRO A 40 9.697 -6.278 9.085 1.00 1.00 H new ATOM 0 HG3 PRO A 40 9.136 -5.017 10.165 1.00 1.00 H new ATOM 0 HD2 PRO A 40 7.647 -7.299 9.269 1.00 1.00 H new ATOM 0 HD3 PRO A 40 7.050 -5.979 10.255 1.00 1.00 H new ATOM 562 N THR A 41 8.934 -6.584 6.114 1.00 1.00 N ATOM 563 CA THR A 41 9.343 -7.405 4.987 1.00 1.00 C ATOM 564 C THR A 41 10.230 -6.600 4.036 1.00 1.00 C ATOM 565 O THR A 41 11.390 -6.947 3.820 1.00 1.00 O ATOM 566 CB THR A 41 8.080 -7.957 4.321 1.00 1.00 C ATOM 567 OG1 THR A 41 7.225 -8.282 5.413 1.00 1.00 O ATOM 568 CG2 THR A 41 8.323 -9.297 3.625 1.00 1.00 C ATOM 0 H THR A 41 9.458 -6.748 6.974 1.00 1.00 H new ATOM 0 HA THR A 41 9.951 -8.249 5.312 1.00 1.00 H new ATOM 0 HB THR A 41 7.707 -7.234 3.595 1.00 1.00 H new ATOM 0 HG1 THR A 41 6.382 -8.645 5.071 1.00 1.00 H new ATOM 0 HG21 THR A 41 7.396 -9.644 3.169 1.00 1.00 H new ATOM 0 HG22 THR A 41 9.083 -9.174 2.853 1.00 1.00 H new ATOM 0 HG23 THR A 41 8.664 -10.030 4.356 1.00 1.00 H new ATOM 576 N THR A 42 9.650 -5.540 3.492 1.00 1.00 N ATOM 577 CA THR A 42 10.375 -4.682 2.570 1.00 1.00 C ATOM 578 C THR A 42 11.433 -3.867 3.316 1.00 1.00 C ATOM 579 O THR A 42 11.145 -3.270 4.352 1.00 1.00 O ATOM 580 CB THR A 42 9.353 -3.818 1.828 1.00 1.00 C ATOM 581 OG1 THR A 42 9.127 -4.516 0.607 1.00 1.00 O ATOM 582 CG2 THR A 42 9.935 -2.473 1.386 1.00 1.00 C ATOM 0 H THR A 42 8.687 -5.256 3.672 1.00 1.00 H new ATOM 0 HA THR A 42 10.924 -5.268 1.833 1.00 1.00 H new ATOM 0 HB THR A 42 8.489 -3.647 2.470 1.00 1.00 H new ATOM 0 HG1 THR A 42 8.474 -4.025 0.065 1.00 1.00 H new ATOM 0 HG21 THR A 42 9.169 -1.899 0.864 1.00 1.00 H new ATOM 0 HG22 THR A 42 10.272 -1.917 2.261 1.00 1.00 H new ATOM 0 HG23 THR A 42 10.779 -2.644 0.717 1.00 1.00 H new TER 590 THR A 42 HETATM 591 ZN ZN A 43 3.386 9.210 7.502 1.00 1.00 ZN