USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 250 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ 173:sc= -0.277 (180deg=-0.465) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot -59:sc= 0.965 USER MOD Single : A 6 SER OG : rot 180:sc= -0.758 USER MOD Single : A 7 LYS NZ :NH3+ -171:sc= -0.317 (180deg=-0.525) USER MOD Single : A 10 TYR OH : rot 71:sc= 0.468 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot -129:sc= 0.0617 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -162:sc= 0 (180deg=-0.0418) USER MOD Single : A 26 ASN : amide:sc= -0.672 X(o=-0.67,f=-0.52) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -165:sc= -1.15 (180deg=-1.33) USER MOD Single : A 32 ASN : amide:sc= -1.15 X(o=-1.2,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -4.764 8.185 -8.377 1.00 1.00 N ATOM 2 CA VAL A 1 -5.116 6.784 -8.721 1.00 1.00 C ATOM 3 C VAL A 1 -4.909 5.857 -7.529 1.00 1.00 C ATOM 4 O VAL A 1 -3.926 5.977 -6.799 1.00 1.00 O ATOM 5 CB VAL A 1 -4.271 6.270 -9.903 1.00 1.00 C ATOM 6 CG1 VAL A 1 -4.698 6.943 -11.198 1.00 1.00 C ATOM 7 CG2 VAL A 1 -2.790 6.496 -9.639 1.00 1.00 C ATOM 0 H1 VAL A 1 -4.800 8.773 -9.234 1.00 1.00 H new ATOM 0 H2 VAL A 1 -5.441 8.551 -7.678 1.00 1.00 H new ATOM 0 H3 VAL A 1 -3.804 8.214 -7.978 1.00 1.00 H new ATOM 0 HA VAL A 1 -6.169 6.782 -9.003 1.00 1.00 H new ATOM 0 HB VAL A 1 -4.439 5.198 -10.006 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -4.090 6.567 -12.021 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -5.748 6.724 -11.393 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -4.563 8.021 -11.110 1.00 1.00 H new ATOM 0 HG21 VAL A 1 -2.209 6.127 -10.484 1.00 1.00 H new ATOM 0 HG22 VAL A 1 -2.602 7.562 -9.508 1.00 1.00 H new ATOM 0 HG23 VAL A 1 -2.496 5.962 -8.736 1.00 1.00 H new ATOM 19 N SER A 2 -5.845 4.931 -7.338 1.00 1.00 N ATOM 20 CA SER A 2 -5.768 3.981 -6.233 1.00 1.00 C ATOM 21 C SER A 2 -5.828 4.702 -4.890 1.00 1.00 C ATOM 22 O SER A 2 -4.993 5.557 -4.594 1.00 1.00 O ATOM 23 CB SER A 2 -4.481 3.159 -6.326 1.00 1.00 C ATOM 24 OG SER A 2 -4.293 2.652 -7.636 1.00 1.00 O ATOM 0 H SER A 2 -6.665 4.819 -7.934 1.00 1.00 H new ATOM 0 HA SER A 2 -6.624 3.311 -6.304 1.00 1.00 H new ATOM 0 HB2 SER A 2 -3.629 3.779 -6.047 1.00 1.00 H new ATOM 0 HB3 SER A 2 -4.521 2.333 -5.615 1.00 1.00 H new ATOM 0 HG SER A 2 -3.463 2.132 -7.670 1.00 1.00 H new ATOM 30 N CYS A 3 -6.821 4.351 -4.080 1.00 1.00 N ATOM 31 CA CYS A 3 -6.990 4.964 -2.768 1.00 1.00 C ATOM 32 C CYS A 3 -7.225 6.461 -2.885 1.00 1.00 C ATOM 33 O CYS A 3 -7.262 7.019 -3.982 1.00 1.00 O ATOM 34 CB CYS A 3 -5.767 4.705 -1.890 1.00 1.00 C ATOM 35 SG CYS A 3 -5.460 2.943 -1.538 1.00 1.00 S ATOM 0 H CYS A 3 -7.521 3.645 -4.309 1.00 1.00 H new ATOM 0 HA CYS A 3 -7.866 4.510 -2.306 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.888 5.125 -2.378 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.892 5.236 -0.946 1.00 1.00 H new ATOM 40 N THR A 4 -7.385 7.097 -1.738 1.00 1.00 N ATOM 41 CA THR A 4 -7.621 8.534 -1.676 1.00 1.00 C ATOM 42 C THR A 4 -6.336 9.285 -1.339 1.00 1.00 C ATOM 43 O THR A 4 -6.279 10.036 -0.366 1.00 1.00 O ATOM 44 CB THR A 4 -8.694 8.846 -0.631 1.00 1.00 C ATOM 45 OG1 THR A 4 -8.839 10.245 -0.462 1.00 1.00 O ATOM 46 CG2 THR A 4 -8.394 8.247 0.726 1.00 1.00 C ATOM 0 H THR A 4 -7.356 6.638 -0.827 1.00 1.00 H new ATOM 0 HA THR A 4 -7.965 8.864 -2.656 1.00 1.00 H new ATOM 0 HB THR A 4 -9.612 8.400 -1.014 1.00 1.00 H new ATOM 0 HG1 THR A 4 -7.984 10.631 -0.178 1.00 1.00 H new ATOM 0 HG21 THR A 4 -9.192 8.505 1.422 1.00 1.00 H new ATOM 0 HG22 THR A 4 -8.325 7.163 0.638 1.00 1.00 H new ATOM 0 HG23 THR A 4 -7.448 8.642 1.097 1.00 1.00 H new ATOM 54 N GLY A 5 -5.305 9.075 -2.151 1.00 1.00 N ATOM 55 CA GLY A 5 -4.036 9.739 -1.918 1.00 1.00 C ATOM 56 C GLY A 5 -3.219 9.054 -0.841 1.00 1.00 C ATOM 57 O GLY A 5 -2.597 8.021 -1.089 1.00 1.00 O ATOM 0 H GLY A 5 -5.325 8.459 -2.964 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -3.464 9.762 -2.846 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -4.217 10.775 -1.630 1.00 1.00 H new ATOM 61 N SER A 6 -3.221 9.626 0.359 1.00 1.00 N ATOM 62 CA SER A 6 -2.476 9.055 1.476 1.00 1.00 C ATOM 63 C SER A 6 -2.877 9.705 2.795 1.00 1.00 C ATOM 64 O SER A 6 -3.541 10.740 2.817 1.00 1.00 O ATOM 65 CB SER A 6 -0.970 9.217 1.258 1.00 1.00 C ATOM 66 OG SER A 6 -0.686 9.694 -0.046 1.00 1.00 O ATOM 0 H SER A 6 -3.729 10.482 0.583 1.00 1.00 H new ATOM 0 HA SER A 6 -2.718 7.993 1.525 1.00 1.00 H new ATOM 0 HB2 SER A 6 -0.566 9.909 1.997 1.00 1.00 H new ATOM 0 HB3 SER A 6 -0.473 8.259 1.413 1.00 1.00 H new ATOM 0 HG SER A 6 0.283 9.789 -0.156 1.00 1.00 H new ATOM 72 N LYS A 7 -2.461 9.083 3.892 1.00 1.00 N ATOM 73 CA LYS A 7 -2.762 9.585 5.227 1.00 1.00 C ATOM 74 C LYS A 7 -1.715 9.103 6.228 1.00 1.00 C ATOM 75 O LYS A 7 -0.796 9.840 6.584 1.00 1.00 O ATOM 76 CB LYS A 7 -4.156 9.128 5.667 1.00 1.00 C ATOM 77 CG LYS A 7 -5.292 9.877 4.986 1.00 1.00 C ATOM 78 CD LYS A 7 -5.912 9.063 3.857 1.00 1.00 C ATOM 79 CE LYS A 7 -6.387 7.701 4.340 1.00 1.00 C ATOM 80 NZ LYS A 7 -7.457 7.144 3.466 1.00 1.00 N ATOM 0 H LYS A 7 -1.911 8.224 3.882 1.00 1.00 H new ATOM 0 HA LYS A 7 -2.742 10.674 5.196 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -4.261 8.063 5.461 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -4.246 9.254 6.746 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -6.059 10.121 5.721 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -4.918 10.821 4.590 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -6.752 9.612 3.432 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -5.181 8.932 3.059 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -5.544 7.011 4.366 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -6.760 7.788 5.360 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -7.859 6.293 3.909 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -8.206 7.855 3.338 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -7.054 6.895 2.540 1.00 1.00 H new ATOM 94 N ASP A 8 -1.858 7.858 6.672 1.00 1.00 N ATOM 95 CA ASP A 8 -0.924 7.271 7.626 1.00 1.00 C ATOM 96 C ASP A 8 -0.526 5.851 7.214 1.00 1.00 C ATOM 97 O ASP A 8 0.199 5.168 7.939 1.00 1.00 O ATOM 98 CB ASP A 8 -1.541 7.251 9.026 1.00 1.00 C ATOM 99 CG ASP A 8 -1.225 8.507 9.814 1.00 1.00 C ATOM 100 OD1 ASP A 8 -0.127 8.577 10.406 1.00 1.00 O ATOM 101 OD2 ASP A 8 -2.076 9.421 9.839 1.00 1.00 O ATOM 0 H ASP A 8 -2.613 7.235 6.386 1.00 1.00 H new ATOM 0 HA ASP A 8 -0.025 7.888 7.635 1.00 1.00 H new ATOM 0 HB2 ASP A 8 -2.622 7.140 8.942 1.00 1.00 H new ATOM 0 HB3 ASP A 8 -1.173 6.381 9.570 1.00 1.00 H new ATOM 106 N CYS A 9 -1.001 5.411 6.050 1.00 1.00 N ATOM 107 CA CYS A 9 -0.695 4.078 5.551 1.00 1.00 C ATOM 108 C CYS A 9 0.164 4.146 4.306 1.00 1.00 C ATOM 109 O CYS A 9 1.302 3.677 4.286 1.00 1.00 O ATOM 110 CB CYS A 9 -1.977 3.337 5.228 1.00 1.00 C ATOM 111 SG CYS A 9 -1.856 1.524 5.375 1.00 1.00 S ATOM 0 H CYS A 9 -1.600 5.962 5.436 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.146 3.548 6.329 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -2.765 3.692 5.893 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.281 3.588 4.212 1.00 1.00 H new ATOM 116 N TYR A 10 -0.402 4.734 3.264 1.00 1.00 N ATOM 117 CA TYR A 10 0.287 4.875 1.992 1.00 1.00 C ATOM 118 C TYR A 10 1.697 5.420 2.187 1.00 1.00 C ATOM 119 O TYR A 10 2.578 5.173 1.375 1.00 1.00 O ATOM 120 CB TYR A 10 -0.507 5.798 1.063 1.00 1.00 C ATOM 121 CG TYR A 10 -1.185 5.077 -0.080 1.00 1.00 C ATOM 122 CD1 TYR A 10 -1.748 3.820 0.100 1.00 1.00 C ATOM 123 CD2 TYR A 10 -1.261 5.655 -1.341 1.00 1.00 C ATOM 124 CE1 TYR A 10 -2.367 3.160 -0.943 1.00 1.00 C ATOM 125 CE2 TYR A 10 -1.880 5.001 -2.389 1.00 1.00 C ATOM 126 CZ TYR A 10 -2.431 3.755 -2.185 1.00 1.00 C ATOM 127 OH TYR A 10 -3.048 3.100 -3.227 1.00 1.00 O ATOM 0 H TYR A 10 -1.344 5.124 3.276 1.00 1.00 H new ATOM 0 HA TYR A 10 0.364 3.887 1.538 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -1.262 6.324 1.647 1.00 1.00 H new ATOM 0 HB3 TYR A 10 0.165 6.554 0.656 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -1.701 3.351 1.072 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.829 6.631 -1.505 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -2.799 2.183 -0.787 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -1.932 5.464 -3.363 1.00 1.00 H new ATOM 0 HH TYR A 10 -4.017 3.088 -3.078 1.00 1.00 H new ATOM 137 N ALA A 11 1.902 6.173 3.259 1.00 1.00 N ATOM 138 CA ALA A 11 3.216 6.751 3.534 1.00 1.00 C ATOM 139 C ALA A 11 4.232 5.695 3.967 1.00 1.00 C ATOM 140 O ALA A 11 5.160 5.370 3.219 1.00 1.00 O ATOM 141 CB ALA A 11 3.108 7.862 4.569 1.00 1.00 C ATOM 0 H ALA A 11 1.185 6.398 3.948 1.00 1.00 H new ATOM 0 HA ALA A 11 3.583 7.180 2.602 1.00 1.00 H new ATOM 0 HB1 ALA A 11 4.097 8.279 4.760 1.00 1.00 H new ATOM 0 HB2 ALA A 11 2.450 8.646 4.194 1.00 1.00 H new ATOM 0 HB3 ALA A 11 2.700 7.458 5.495 1.00 1.00 H new ATOM 147 N PRO A 12 4.075 5.136 5.185 1.00 1.00 N ATOM 148 CA PRO A 12 4.982 4.115 5.711 1.00 1.00 C ATOM 149 C PRO A 12 5.274 3.035 4.680 1.00 1.00 C ATOM 150 O PRO A 12 6.328 2.401 4.706 1.00 1.00 O ATOM 151 CB PRO A 12 4.226 3.527 6.915 1.00 1.00 C ATOM 152 CG PRO A 12 2.862 4.142 6.880 1.00 1.00 C ATOM 153 CD PRO A 12 3.006 5.440 6.141 1.00 1.00 C ATOM 0 HA PRO A 12 5.953 4.532 5.980 1.00 1.00 H new ATOM 0 HB2 PRO A 12 4.167 2.441 6.847 1.00 1.00 H new ATOM 0 HB3 PRO A 12 4.736 3.761 7.849 1.00 1.00 H new ATOM 0 HG2 PRO A 12 2.152 3.485 6.378 1.00 1.00 H new ATOM 0 HG3 PRO A 12 2.484 4.308 7.889 1.00 1.00 H new ATOM 0 HD2 PRO A 12 2.082 5.728 5.640 1.00 1.00 H new ATOM 0 HD3 PRO A 12 3.276 6.260 6.807 1.00 1.00 H new ATOM 161 N CYS A 13 4.328 2.837 3.772 1.00 1.00 N ATOM 162 CA CYS A 13 4.473 1.841 2.726 1.00 1.00 C ATOM 163 C CYS A 13 5.150 2.420 1.505 1.00 1.00 C ATOM 164 O CYS A 13 6.157 1.903 1.053 1.00 1.00 O ATOM 165 CB CYS A 13 3.120 1.294 2.329 1.00 1.00 C ATOM 166 SG CYS A 13 3.106 -0.497 1.990 1.00 1.00 S ATOM 0 H CYS A 13 3.450 3.356 3.741 1.00 1.00 H new ATOM 0 HA CYS A 13 5.094 1.038 3.123 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.407 1.507 3.125 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.773 1.823 1.441 1.00 1.00 H new ATOM 171 N ARG A 14 4.594 3.503 0.974 1.00 1.00 N ATOM 172 CA ARG A 14 5.158 4.141 -0.212 1.00 1.00 C ATOM 173 C ARG A 14 6.667 4.163 -0.134 1.00 1.00 C ATOM 174 O ARG A 14 7.358 4.045 -1.146 1.00 1.00 O ATOM 175 CB ARG A 14 4.626 5.548 -0.399 1.00 1.00 C ATOM 176 CG ARG A 14 3.267 5.607 -1.081 1.00 1.00 C ATOM 177 CD ARG A 14 3.382 6.099 -2.512 1.00 1.00 C ATOM 178 NE ARG A 14 2.292 7.007 -2.867 1.00 1.00 N ATOM 179 CZ ARG A 14 2.256 8.291 -2.519 1.00 1.00 C ATOM 180 NH1 ARG A 14 3.243 8.822 -1.809 1.00 1.00 N ATOM 181 NH2 ARG A 14 1.228 9.046 -2.883 1.00 1.00 N ATOM 0 H ARG A 14 3.758 3.956 1.343 1.00 1.00 H new ATOM 0 HA ARG A 14 4.853 3.551 -1.076 1.00 1.00 H new ATOM 0 HB2 ARG A 14 4.554 6.031 0.575 1.00 1.00 H new ATOM 0 HB3 ARG A 14 5.342 6.122 -0.987 1.00 1.00 H new ATOM 0 HG2 ARG A 14 2.811 4.617 -1.071 1.00 1.00 H new ATOM 0 HG3 ARG A 14 2.606 6.268 -0.520 1.00 1.00 H new ATOM 0 HD2 ARG A 14 4.336 6.608 -2.645 1.00 1.00 H new ATOM 0 HD3 ARG A 14 3.379 5.246 -3.190 1.00 1.00 H new ATOM 0 HE ARG A 14 1.515 6.635 -3.413 1.00 1.00 H new ATOM 0 HH11 ARG A 14 4.036 8.245 -1.527 1.00 1.00 H new ATOM 0 HH12 ARG A 14 3.209 9.807 -1.546 1.00 1.00 H new ATOM 0 HH21 ARG A 14 0.467 8.642 -3.429 1.00 1.00 H new ATOM 0 HH22 ARG A 14 1.199 10.030 -2.617 1.00 1.00 H new ATOM 195 N LYS A 15 7.177 4.270 1.082 1.00 1.00 N ATOM 196 CA LYS A 15 8.612 4.252 1.284 1.00 1.00 C ATOM 197 C LYS A 15 9.175 2.949 0.723 1.00 1.00 C ATOM 198 O LYS A 15 10.022 2.956 -0.170 1.00 1.00 O ATOM 199 CB LYS A 15 8.949 4.383 2.772 1.00 1.00 C ATOM 200 CG LYS A 15 9.581 5.715 3.137 1.00 1.00 C ATOM 201 CD LYS A 15 8.675 6.880 2.774 1.00 1.00 C ATOM 202 CE LYS A 15 7.892 7.374 3.980 1.00 1.00 C ATOM 203 NZ LYS A 15 6.930 8.451 3.616 1.00 1.00 N ATOM 0 H LYS A 15 6.624 4.369 1.934 1.00 1.00 H new ATOM 0 HA LYS A 15 9.061 5.098 0.764 1.00 1.00 H new ATOM 0 HB2 LYS A 15 8.038 4.251 3.355 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.628 3.579 3.054 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.793 5.737 4.206 1.00 1.00 H new ATOM 0 HG3 LYS A 15 10.535 5.820 2.620 1.00 1.00 H new ATOM 0 HD2 LYS A 15 9.274 7.696 2.369 1.00 1.00 H new ATOM 0 HD3 LYS A 15 7.983 6.573 1.990 1.00 1.00 H new ATOM 0 HE2 LYS A 15 7.351 6.540 4.428 1.00 1.00 H new ATOM 0 HE3 LYS A 15 8.585 7.746 4.735 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 6.417 8.760 4.466 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.448 9.257 3.212 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 6.253 8.089 2.915 1.00 1.00 H new ATOM 217 N GLN A 16 8.676 1.829 1.246 1.00 1.00 N ATOM 218 CA GLN A 16 9.105 0.508 0.791 1.00 1.00 C ATOM 219 C GLN A 16 8.574 0.174 -0.609 1.00 1.00 C ATOM 220 O GLN A 16 9.327 -0.255 -1.482 1.00 1.00 O ATOM 221 CB GLN A 16 8.674 -0.572 1.790 1.00 1.00 C ATOM 222 CG GLN A 16 7.176 -0.616 2.049 1.00 1.00 C ATOM 223 CD GLN A 16 6.794 -1.666 3.074 1.00 1.00 C ATOM 224 OE1 GLN A 16 6.791 -2.861 2.782 1.00 1.00 O ATOM 225 NE2 GLN A 16 6.471 -1.223 4.283 1.00 1.00 N ATOM 0 H GLN A 16 7.974 1.811 1.986 1.00 1.00 H new ATOM 0 HA GLN A 16 10.193 0.530 0.731 1.00 1.00 H new ATOM 0 HB2 GLN A 16 8.996 -1.545 1.419 1.00 1.00 H new ATOM 0 HB3 GLN A 16 9.191 -0.404 2.735 1.00 1.00 H new ATOM 0 HG2 GLN A 16 6.841 0.362 2.394 1.00 1.00 H new ATOM 0 HG3 GLN A 16 6.655 -0.820 1.114 1.00 1.00 H new ATOM 0 HE21 GLN A 16 6.487 -0.222 4.481 1.00 1.00 H new ATOM 0 HE22 GLN A 16 6.207 -1.883 5.014 1.00 1.00 H new ATOM 234 N THR A 17 7.264 0.344 -0.801 1.00 1.00 N ATOM 235 CA THR A 17 6.606 0.037 -2.064 1.00 1.00 C ATOM 236 C THR A 17 6.978 1.014 -3.175 1.00 1.00 C ATOM 237 O THR A 17 6.588 0.819 -4.325 1.00 1.00 O ATOM 238 CB THR A 17 5.088 0.030 -1.866 1.00 1.00 C ATOM 239 OG1 THR A 17 4.752 0.377 -0.534 1.00 1.00 O ATOM 240 CG2 THR A 17 4.449 -1.311 -2.161 1.00 1.00 C ATOM 0 H THR A 17 6.633 0.699 -0.082 1.00 1.00 H new ATOM 0 HA THR A 17 6.951 -0.949 -2.376 1.00 1.00 H new ATOM 0 HB THR A 17 4.705 0.763 -2.576 1.00 1.00 H new ATOM 0 HG1 THR A 17 4.135 -0.290 -0.168 1.00 1.00 H new ATOM 0 HG21 THR A 17 3.373 -1.244 -2.000 1.00 1.00 H new ATOM 0 HG22 THR A 17 4.645 -1.587 -3.197 1.00 1.00 H new ATOM 0 HG23 THR A 17 4.869 -2.068 -1.498 1.00 1.00 H new ATOM 248 N GLY A 18 7.717 2.069 -2.848 1.00 1.00 N ATOM 249 CA GLY A 18 8.090 3.031 -3.869 1.00 1.00 C ATOM 250 C GLY A 18 6.892 3.579 -4.603 1.00 1.00 C ATOM 251 O GLY A 18 6.168 4.430 -4.088 1.00 1.00 O ATOM 0 H GLY A 18 8.060 2.274 -1.909 1.00 1.00 H new ATOM 0 HA2 GLY A 18 8.638 3.853 -3.408 1.00 1.00 H new ATOM 0 HA3 GLY A 18 8.765 2.558 -4.582 1.00 1.00 H new ATOM 255 N CYS A 19 6.708 3.083 -5.817 1.00 1.00 N ATOM 256 CA CYS A 19 5.613 3.485 -6.692 1.00 1.00 C ATOM 257 C CYS A 19 4.379 3.966 -5.917 1.00 1.00 C ATOM 258 O CYS A 19 4.102 3.494 -4.814 1.00 1.00 O ATOM 259 CB CYS A 19 5.244 2.364 -7.634 1.00 1.00 C ATOM 260 SG CYS A 19 5.300 0.686 -6.920 1.00 1.00 S ATOM 0 H CYS A 19 7.322 2.381 -6.229 1.00 1.00 H new ATOM 0 HA CYS A 19 5.972 4.335 -7.273 1.00 1.00 H new ATOM 0 HB2 CYS A 19 4.237 2.546 -8.011 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.916 2.398 -8.491 1.00 1.00 H new ATOM 265 N PRO A 20 3.634 4.935 -6.483 1.00 1.00 N ATOM 266 CA PRO A 20 2.441 5.511 -5.839 1.00 1.00 C ATOM 267 C PRO A 20 1.252 4.554 -5.735 1.00 1.00 C ATOM 268 O PRO A 20 0.195 4.933 -5.231 1.00 1.00 O ATOM 269 CB PRO A 20 2.085 6.692 -6.746 1.00 1.00 C ATOM 270 CG PRO A 20 2.655 6.335 -8.074 1.00 1.00 C ATOM 271 CD PRO A 20 3.912 5.565 -7.787 1.00 1.00 C ATOM 0 HA PRO A 20 2.656 5.775 -4.804 1.00 1.00 H new ATOM 0 HB2 PRO A 20 1.006 6.835 -6.804 1.00 1.00 H new ATOM 0 HB3 PRO A 20 2.510 7.622 -6.370 1.00 1.00 H new ATOM 0 HG2 PRO A 20 1.952 5.735 -8.652 1.00 1.00 H new ATOM 0 HG3 PRO A 20 2.869 7.228 -8.660 1.00 1.00 H new ATOM 0 HD2 PRO A 20 4.113 4.821 -8.558 1.00 1.00 H new ATOM 0 HD3 PRO A 20 4.783 6.219 -7.740 1.00 1.00 H new ATOM 279 N TYR A 21 1.407 3.328 -6.220 1.00 1.00 N ATOM 280 CA TYR A 21 0.338 2.360 -6.185 1.00 1.00 C ATOM 281 C TYR A 21 0.039 1.881 -4.761 1.00 1.00 C ATOM 282 O TYR A 21 0.819 2.103 -3.835 1.00 1.00 O ATOM 283 CB TYR A 21 0.701 1.171 -7.067 1.00 1.00 C ATOM 284 CG TYR A 21 1.614 1.498 -8.233 1.00 1.00 C ATOM 285 CD1 TYR A 21 1.460 2.676 -8.955 1.00 1.00 C ATOM 286 CD2 TYR A 21 2.625 0.624 -8.614 1.00 1.00 C ATOM 287 CE1 TYR A 21 2.287 2.973 -10.021 1.00 1.00 C ATOM 288 CE2 TYR A 21 3.456 0.914 -9.679 1.00 1.00 C ATOM 289 CZ TYR A 21 3.283 2.089 -10.379 1.00 1.00 C ATOM 290 OH TYR A 21 4.109 2.382 -11.440 1.00 1.00 O ATOM 0 H TYR A 21 2.271 2.987 -6.643 1.00 1.00 H new ATOM 0 HA TYR A 21 -0.563 2.845 -6.561 1.00 1.00 H new ATOM 0 HB2 TYR A 21 1.181 0.412 -6.450 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -0.218 0.731 -7.455 1.00 1.00 H new ATOM 0 HD1 TYR A 21 0.681 3.371 -8.678 1.00 1.00 H new ATOM 0 HD2 TYR A 21 2.763 -0.298 -8.068 1.00 1.00 H new ATOM 0 HE1 TYR A 21 2.154 3.893 -10.571 1.00 1.00 H new ATOM 0 HE2 TYR A 21 4.237 0.224 -9.962 1.00 1.00 H new ATOM 0 HH TYR A 21 4.757 1.657 -11.560 1.00 1.00 H new ATOM 300 N GLY A 22 -1.103 1.213 -4.615 1.00 1.00 N ATOM 301 CA GLY A 22 -1.533 0.679 -3.327 1.00 1.00 C ATOM 302 C GLY A 22 -2.896 0.016 -3.437 1.00 1.00 C ATOM 303 O GLY A 22 -3.770 0.527 -4.137 1.00 1.00 O ATOM 0 H GLY A 22 -1.751 1.028 -5.380 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -0.801 -0.044 -2.967 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.574 1.483 -2.592 1.00 1.00 H new ATOM 307 N LYS A 23 -3.099 -1.121 -2.760 1.00 1.00 N ATOM 308 CA LYS A 23 -4.389 -1.800 -2.835 1.00 1.00 C ATOM 309 C LYS A 23 -5.202 -1.549 -1.572 1.00 1.00 C ATOM 310 O LYS A 23 -6.010 -2.384 -1.163 1.00 1.00 O ATOM 311 CB LYS A 23 -4.195 -3.303 -3.055 1.00 1.00 C ATOM 312 CG LYS A 23 -5.117 -3.887 -4.113 1.00 1.00 C ATOM 313 CD LYS A 23 -4.750 -5.325 -4.441 1.00 1.00 C ATOM 314 CE LYS A 23 -5.986 -6.176 -4.677 1.00 1.00 C ATOM 315 NZ LYS A 23 -5.820 -7.557 -4.146 1.00 1.00 N ATOM 0 H LYS A 23 -2.404 -1.577 -2.170 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.938 -1.395 -3.685 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -3.161 -3.489 -3.344 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -4.361 -3.824 -2.112 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -6.148 -3.845 -3.762 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -5.063 -3.282 -5.018 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.117 -5.347 -5.328 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.167 -5.748 -3.623 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -6.847 -5.705 -4.202 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -6.197 -6.221 -5.745 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -6.685 -8.105 -4.327 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.015 -8.016 -4.618 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.644 -7.516 -3.122 1.00 1.00 H new ATOM 329 N CYS A 24 -4.970 -0.398 -0.951 1.00 1.00 N ATOM 330 CA CYS A 24 -5.666 -0.038 0.274 1.00 1.00 C ATOM 331 C CYS A 24 -7.154 0.197 0.019 1.00 1.00 C ATOM 332 O CYS A 24 -7.536 1.020 -0.812 1.00 1.00 O ATOM 333 CB CYS A 24 -5.004 1.195 0.916 1.00 1.00 C ATOM 334 SG CYS A 24 -5.738 2.807 0.469 1.00 1.00 S ATOM 0 H CYS A 24 -4.304 0.301 -1.278 1.00 1.00 H new ATOM 0 HA CYS A 24 -5.589 -0.871 0.972 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -5.046 1.085 2.000 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -3.950 1.206 0.637 1.00 1.00 H new ATOM 339 N MET A 25 -7.985 -0.537 0.748 1.00 1.00 N ATOM 340 CA MET A 25 -9.431 -0.418 0.620 1.00 1.00 C ATOM 341 C MET A 25 -10.014 0.259 1.851 1.00 1.00 C ATOM 342 O MET A 25 -9.528 0.067 2.966 1.00 1.00 O ATOM 343 CB MET A 25 -10.066 -1.797 0.429 1.00 1.00 C ATOM 344 CG MET A 25 -9.708 -2.454 -0.893 1.00 1.00 C ATOM 345 SD MET A 25 -9.685 -4.254 -0.791 1.00 1.00 S ATOM 346 CE MET A 25 -8.905 -4.671 -2.349 1.00 1.00 C ATOM 0 H MET A 25 -7.680 -1.224 1.437 1.00 1.00 H new ATOM 0 HA MET A 25 -9.652 0.192 -0.256 1.00 1.00 H new ATOM 0 HB2 MET A 25 -9.753 -2.448 1.245 1.00 1.00 H new ATOM 0 HB3 MET A 25 -11.150 -1.701 0.496 1.00 1.00 H new ATOM 0 HG2 MET A 25 -10.426 -2.146 -1.653 1.00 1.00 H new ATOM 0 HG3 MET A 25 -8.729 -2.100 -1.217 1.00 1.00 H new ATOM 0 HE1 MET A 25 -9.101 -5.717 -2.585 1.00 1.00 H new ATOM 0 HE2 MET A 25 -9.310 -4.039 -3.139 1.00 1.00 H new ATOM 0 HE3 MET A 25 -7.829 -4.512 -2.272 1.00 1.00 H new ATOM 356 N ASN A 26 -11.051 1.059 1.642 1.00 1.00 N ATOM 357 CA ASN A 26 -11.695 1.776 2.745 1.00 1.00 C ATOM 358 C ASN A 26 -11.964 0.843 3.920 1.00 1.00 C ATOM 359 O ASN A 26 -12.656 -0.166 3.785 1.00 1.00 O ATOM 360 CB ASN A 26 -13.012 2.426 2.305 1.00 1.00 C ATOM 361 CG ASN A 26 -13.051 2.775 0.829 1.00 1.00 C ATOM 362 OD1 ASN A 26 -12.625 3.858 0.424 1.00 1.00 O ATOM 363 ND2 ASN A 26 -13.562 1.858 0.016 1.00 1.00 N ATOM 0 H ASN A 26 -11.466 1.230 0.726 1.00 1.00 H new ATOM 0 HA ASN A 26 -11.005 2.560 3.057 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -13.836 1.749 2.532 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -13.174 3.332 2.889 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -13.613 2.037 -0.987 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -13.903 0.974 0.394 1.00 1.00 H new ATOM 370 N ARG A 27 -11.402 1.191 5.069 1.00 1.00 N ATOM 371 CA ARG A 27 -11.561 0.397 6.284 1.00 1.00 C ATOM 372 C ARG A 27 -10.730 -0.876 6.206 1.00 1.00 C ATOM 373 O ARG A 27 -11.067 -1.890 6.816 1.00 1.00 O ATOM 374 CB ARG A 27 -13.035 0.053 6.519 1.00 1.00 C ATOM 375 CG ARG A 27 -13.483 0.261 7.957 1.00 1.00 C ATOM 376 CD ARG A 27 -13.963 -1.036 8.588 1.00 1.00 C ATOM 377 NE ARG A 27 -15.254 -1.460 8.052 1.00 1.00 N ATOM 378 CZ ARG A 27 -16.400 -0.829 8.292 1.00 1.00 C ATOM 379 NH1 ARG A 27 -16.421 0.256 9.057 1.00 1.00 N ATOM 380 NH2 ARG A 27 -17.530 -1.282 7.765 1.00 1.00 N ATOM 0 H ARG A 27 -10.827 2.025 5.188 1.00 1.00 H new ATOM 0 HA ARG A 27 -11.207 0.993 7.125 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -13.652 0.666 5.862 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -13.207 -0.987 6.240 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -12.657 0.666 8.541 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -14.285 0.999 7.986 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -13.224 -1.818 8.415 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -14.043 -0.906 9.667 1.00 1.00 H new ATOM 0 HE ARG A 27 -15.278 -2.289 7.458 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -15.555 0.610 9.464 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -17.303 0.736 9.238 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -17.520 -2.114 7.176 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -18.409 -0.798 7.949 1.00 1.00 H new ATOM 394 N LYS A 28 -9.638 -0.807 5.451 1.00 1.00 N ATOM 395 CA LYS A 28 -8.742 -1.951 5.285 1.00 1.00 C ATOM 396 C LYS A 28 -7.622 -1.633 4.298 1.00 1.00 C ATOM 397 O LYS A 28 -7.806 -1.728 3.087 1.00 1.00 O ATOM 398 CB LYS A 28 -9.521 -3.180 4.802 1.00 1.00 C ATOM 399 CG LYS A 28 -8.649 -4.402 4.564 1.00 1.00 C ATOM 400 CD LYS A 28 -7.950 -4.844 5.840 1.00 1.00 C ATOM 401 CE LYS A 28 -7.882 -6.359 5.940 1.00 1.00 C ATOM 402 NZ LYS A 28 -9.045 -6.921 6.679 1.00 1.00 N ATOM 0 H LYS A 28 -9.350 0.029 4.943 1.00 1.00 H new ATOM 0 HA LYS A 28 -8.299 -2.167 6.257 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -10.285 -3.428 5.539 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -10.040 -2.929 3.877 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -9.261 -5.219 4.182 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -7.905 -4.176 3.800 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -6.942 -4.431 5.866 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -8.481 -4.444 6.704 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -7.847 -6.787 4.938 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -6.959 -6.648 6.442 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -8.960 -7.957 6.725 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -9.064 -6.532 7.643 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -9.925 -6.667 6.186 1.00 1.00 H new ATOM 416 N CYS A 29 -6.460 -1.262 4.826 1.00 1.00 N ATOM 417 CA CYS A 29 -5.307 -0.936 3.996 1.00 1.00 C ATOM 418 C CYS A 29 -4.746 -2.181 3.324 1.00 1.00 C ATOM 419 O CYS A 29 -5.040 -3.304 3.732 1.00 1.00 O ATOM 420 CB CYS A 29 -4.227 -0.281 4.838 1.00 1.00 C ATOM 421 SG CYS A 29 -3.103 0.827 3.927 1.00 1.00 S ATOM 0 H CYS A 29 -6.292 -1.180 5.829 1.00 1.00 H new ATOM 0 HA CYS A 29 -5.635 -0.243 3.221 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -4.705 0.287 5.636 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.635 -1.063 5.314 1.00 1.00 H new ATOM 426 N LYS A 30 -3.928 -1.975 2.296 1.00 1.00 N ATOM 427 CA LYS A 30 -3.318 -3.089 1.576 1.00 1.00 C ATOM 428 C LYS A 30 -2.552 -2.599 0.359 1.00 1.00 C ATOM 429 O LYS A 30 -3.040 -2.656 -0.758 1.00 1.00 O ATOM 430 CB LYS A 30 -4.380 -4.111 1.155 1.00 1.00 C ATOM 431 CG LYS A 30 -4.401 -5.358 2.025 1.00 1.00 C ATOM 432 CD LYS A 30 -5.818 -5.863 2.240 1.00 1.00 C ATOM 433 CE LYS A 30 -5.868 -6.940 3.311 1.00 1.00 C ATOM 434 NZ LYS A 30 -6.981 -7.901 3.081 1.00 1.00 N ATOM 0 H LYS A 30 -3.673 -1.052 1.944 1.00 1.00 H new ATOM 0 HA LYS A 30 -2.614 -3.575 2.252 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -5.361 -3.638 1.188 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -4.202 -4.403 0.120 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.802 -6.139 1.557 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.942 -5.138 2.989 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -6.462 -5.032 2.528 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -6.210 -6.261 1.304 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -4.921 -7.479 3.328 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -5.987 -6.474 4.289 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -7.144 -8.457 3.945 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.846 -7.378 2.838 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -6.732 -8.540 2.300 1.00 1.00 H new ATOM 448 N CYS A 31 -1.338 -2.140 0.603 1.00 1.00 N ATOM 449 CA CYS A 31 -0.445 -1.640 -0.451 1.00 1.00 C ATOM 450 C CYS A 31 -0.497 -2.492 -1.706 1.00 1.00 C ATOM 451 O CYS A 31 -1.145 -3.528 -1.760 1.00 1.00 O ATOM 452 CB CYS A 31 0.994 -1.579 0.077 1.00 1.00 C ATOM 453 SG CYS A 31 1.135 -0.920 1.774 1.00 1.00 S ATOM 0 H CYS A 31 -0.933 -2.099 1.538 1.00 1.00 H new ATOM 0 HA CYS A 31 -0.788 -0.642 -0.723 1.00 1.00 H new ATOM 0 HB2 CYS A 31 1.423 -2.581 0.051 1.00 1.00 H new ATOM 0 HB3 CYS A 31 1.590 -0.959 -0.593 1.00 1.00 H new ATOM 458 N ASN A 32 0.145 -1.986 -2.732 1.00 1.00 N ATOM 459 CA ASN A 32 0.191 -2.625 -4.029 1.00 1.00 C ATOM 460 C ASN A 32 1.573 -3.183 -4.326 1.00 1.00 C ATOM 461 O ASN A 32 2.451 -3.231 -3.464 1.00 1.00 O ATOM 462 CB ASN A 32 -0.167 -1.585 -5.056 1.00 1.00 C ATOM 463 CG ASN A 32 -0.880 -2.151 -6.269 1.00 1.00 C ATOM 464 OD1 ASN A 32 -1.956 -2.736 -6.154 1.00 1.00 O ATOM 465 ND2 ASN A 32 -0.279 -1.979 -7.441 1.00 1.00 N ATOM 0 H ASN A 32 0.658 -1.106 -2.690 1.00 1.00 H new ATOM 0 HA ASN A 32 -0.508 -3.461 -4.049 1.00 1.00 H new ATOM 0 HB2 ASN A 32 -0.801 -0.830 -4.591 1.00 1.00 H new ATOM 0 HB3 ASN A 32 0.742 -1.080 -5.382 1.00 1.00 H new ATOM 0 HD21 ASN A 32 -0.710 -2.339 -8.293 1.00 1.00 H new ATOM 0 HD22 ASN A 32 0.613 -1.487 -7.489 1.00 1.00 H new ATOM 472 N ARG A 33 1.745 -3.586 -5.569 1.00 1.00 N ATOM 473 CA ARG A 33 3.005 -4.136 -6.053 1.00 1.00 C ATOM 474 C ARG A 33 4.070 -3.071 -6.104 1.00 1.00 C ATOM 475 O ARG A 33 3.809 -1.882 -5.920 1.00 1.00 O ATOM 476 CB ARG A 33 2.813 -4.740 -7.445 1.00 1.00 C ATOM 477 CG ARG A 33 1.732 -5.807 -7.502 1.00 1.00 C ATOM 478 CD ARG A 33 2.127 -7.041 -6.705 1.00 1.00 C ATOM 479 NE ARG A 33 0.968 -7.857 -6.351 1.00 1.00 N ATOM 480 CZ ARG A 33 0.974 -8.775 -5.388 1.00 1.00 C ATOM 481 NH1 ARG A 33 2.074 -8.998 -4.680 1.00 1.00 N ATOM 482 NH2 ARG A 33 -0.124 -9.475 -5.131 1.00 1.00 N ATOM 0 H ARG A 33 1.014 -3.543 -6.279 1.00 1.00 H new ATOM 0 HA ARG A 33 3.325 -4.915 -5.361 1.00 1.00 H new ATOM 0 HB2 ARG A 33 2.563 -3.944 -8.146 1.00 1.00 H new ATOM 0 HB3 ARG A 33 3.757 -5.173 -7.777 1.00 1.00 H new ATOM 0 HG2 ARG A 33 0.799 -5.403 -7.110 1.00 1.00 H new ATOM 0 HG3 ARG A 33 1.548 -6.086 -8.540 1.00 1.00 H new ATOM 0 HD2 ARG A 33 2.828 -7.640 -7.287 1.00 1.00 H new ATOM 0 HD3 ARG A 33 2.646 -6.735 -5.797 1.00 1.00 H new ATOM 0 HE ARG A 33 0.103 -7.715 -6.873 1.00 1.00 H new ATOM 0 HH11 ARG A 33 2.922 -8.464 -4.873 1.00 1.00 H new ATOM 0 HH12 ARG A 33 2.072 -9.703 -3.943 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -0.973 -9.309 -5.672 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -0.119 -10.179 -4.393 1.00 1.00 H new ATOM 496 N CYS A 34 5.262 -3.531 -6.401 1.00 1.00 N ATOM 497 CA CYS A 34 6.418 -2.696 -6.544 1.00 1.00 C ATOM 498 C CYS A 34 6.584 -1.692 -5.399 1.00 1.00 C ATOM 499 O CYS A 34 5.674 -1.591 -4.553 1.00 1.00 O ATOM 500 CB CYS A 34 6.258 -2.047 -7.886 1.00 1.00 C ATOM 501 SG CYS A 34 6.727 -0.280 -8.005 1.00 1.00 S ATOM 502 OXT CYS A 34 7.641 -1.028 -5.356 1.00 1.00 O ATOM 0 H CYS A 34 5.454 -4.521 -6.552 1.00 1.00 H new ATOM 0 HA CYS A 34 7.340 -3.275 -6.489 1.00 1.00 H new ATOM 0 HB2 CYS A 34 6.853 -2.607 -8.608 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.215 -2.144 -8.189 1.00 1.00 H new TER 507 CYS A 34