USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 128 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 CYS N :NH3+ -122:sc= 1.1 (180deg=0.252) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -151:sc= -0.0807 (180deg=-0.523) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 174:sc= 1.11! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= -0.238 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -149:sc= 0.607 (180deg=0.132) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.624 -0.174 -9.702 1.00 0.00 N ATOM 2 CA CYS A 1 1.784 -0.236 -8.263 1.00 0.00 C ATOM 3 C CYS A 1 2.136 1.143 -7.724 1.00 0.00 C ATOM 4 O CYS A 1 2.275 2.073 -8.517 1.00 0.00 O ATOM 5 CB CYS A 1 2.874 -1.247 -7.917 1.00 0.00 C ATOM 6 SG CYS A 1 4.201 -1.348 -9.143 1.00 0.00 S ATOM 0 H1 CYS A 1 0.670 -0.499 -9.960 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.754 0.806 -10.024 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.332 -0.785 -10.157 1.00 0.00 H new ATOM 0 HA CYS A 1 0.850 -0.557 -7.802 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.305 -0.984 -6.951 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.420 -2.232 -7.806 1.00 0.00 H new ATOM 13 N LYS A 2 2.273 1.250 -6.410 1.00 0.00 N ATOM 14 CA LYS A 2 2.607 2.522 -5.795 1.00 0.00 C ATOM 15 C LYS A 2 3.922 2.381 -5.025 1.00 0.00 C ATOM 16 O LYS A 2 4.291 1.281 -4.615 1.00 0.00 O ATOM 17 CB LYS A 2 1.444 3.026 -4.938 1.00 0.00 C ATOM 18 CG LYS A 2 0.776 4.243 -5.581 1.00 0.00 C ATOM 19 CD LYS A 2 1.732 5.436 -5.619 1.00 0.00 C ATOM 20 CE LYS A 2 2.304 5.634 -7.025 1.00 0.00 C ATOM 21 NZ LYS A 2 2.337 7.071 -7.373 1.00 0.00 N ATOM 0 H LYS A 2 2.159 0.476 -5.755 1.00 0.00 H new ATOM 0 HA LYS A 2 2.763 3.284 -6.558 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.711 2.230 -4.809 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.807 3.289 -3.944 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.458 3.995 -6.594 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.121 4.509 -5.021 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.207 6.338 -5.306 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.545 5.278 -4.910 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.310 5.218 -7.077 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.697 5.092 -7.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.728 7.188 -8.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.372 7.458 -7.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.935 7.580 -6.691 1.00 0.00 H new ATOM 35 N GLY A 3 4.593 3.510 -4.852 1.00 0.00 N ATOM 36 CA GLY A 3 5.860 3.526 -4.139 1.00 0.00 C ATOM 37 C GLY A 3 5.653 3.247 -2.648 1.00 0.00 C ATOM 38 O GLY A 3 4.789 3.851 -2.014 1.00 0.00 O ATOM 0 H GLY A 3 4.284 4.420 -5.193 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.530 2.778 -4.563 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.342 4.495 -4.268 1.00 0.00 H new ATOM 42 N LYS A 4 6.460 2.331 -2.133 1.00 0.00 N ATOM 43 CA LYS A 4 6.377 1.965 -0.729 1.00 0.00 C ATOM 44 C LYS A 4 6.135 3.223 0.108 1.00 0.00 C ATOM 45 O LYS A 4 6.858 4.209 -0.024 1.00 0.00 O ATOM 46 CB LYS A 4 7.617 1.175 -0.308 1.00 0.00 C ATOM 47 CG LYS A 4 8.893 1.829 -0.841 1.00 0.00 C ATOM 48 CD LYS A 4 9.892 2.084 0.289 1.00 0.00 C ATOM 49 CE LYS A 4 11.307 1.682 -0.129 1.00 0.00 C ATOM 50 NZ LYS A 4 11.384 0.222 -0.359 1.00 0.00 N ATOM 0 H LYS A 4 7.174 1.831 -2.663 1.00 0.00 H new ATOM 0 HA LYS A 4 5.530 1.300 -0.557 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.662 1.115 0.779 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.545 0.153 -0.681 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.348 1.186 -1.595 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.646 2.770 -1.332 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.876 3.139 0.562 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.597 1.521 1.174 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.590 2.215 -1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.018 1.972 0.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.348 -0.111 -0.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.712 -0.264 0.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.146 0.014 -1.350 1.00 0.00 H new ATOM 64 N GLY A 5 5.116 3.147 0.951 1.00 0.00 N ATOM 65 CA GLY A 5 4.770 4.267 1.810 1.00 0.00 C ATOM 66 C GLY A 5 3.737 5.174 1.139 1.00 0.00 C ATOM 67 O GLY A 5 3.528 6.307 1.569 1.00 0.00 O ATOM 0 H GLY A 5 4.519 2.327 1.058 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.374 3.896 2.755 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.666 4.841 2.043 1.00 0.00 H new ATOM 71 N ALA A 6 3.119 4.642 0.095 1.00 0.00 N ATOM 72 CA ALA A 6 2.112 5.389 -0.640 1.00 0.00 C ATOM 73 C ALA A 6 0.721 4.957 -0.173 1.00 0.00 C ATOM 74 O ALA A 6 0.459 3.767 -0.005 1.00 0.00 O ATOM 75 CB ALA A 6 2.315 5.177 -2.142 1.00 0.00 C ATOM 0 H ALA A 6 3.296 3.702 -0.260 1.00 0.00 H new ATOM 0 HA ALA A 6 2.208 6.457 -0.445 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.560 5.737 -2.694 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.307 5.526 -2.428 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.223 4.116 -2.375 1.00 0.00 H new ATOM 81 N LYS A 7 -0.137 5.948 0.024 1.00 0.00 N ATOM 82 CA LYS A 7 -1.495 5.686 0.468 1.00 0.00 C ATOM 83 C LYS A 7 -2.148 4.673 -0.474 1.00 0.00 C ATOM 84 O LYS A 7 -2.104 4.835 -1.692 1.00 0.00 O ATOM 85 CB LYS A 7 -2.276 6.995 0.602 1.00 0.00 C ATOM 86 CG LYS A 7 -3.204 6.957 1.818 1.00 0.00 C ATOM 87 CD LYS A 7 -4.672 7.014 1.390 1.00 0.00 C ATOM 88 CE LYS A 7 -5.481 7.914 2.326 1.00 0.00 C ATOM 89 NZ LYS A 7 -6.125 9.007 1.564 1.00 0.00 N ATOM 0 H LYS A 7 0.083 6.934 -0.116 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.492 5.240 1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.581 7.829 0.696 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.861 7.168 -0.301 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.023 6.047 2.389 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.981 7.796 2.477 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.743 7.388 0.369 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.094 6.009 1.391 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.240 7.325 2.841 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.828 8.332 3.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.670 9.609 2.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.395 9.579 1.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.763 8.603 0.849 1.00 0.00 H new ATOM 205 N ASP A 14 -1.310 -3.094 -4.347 1.00 0.00 N ATOM 206 CA ASP A 14 -1.004 -2.168 -5.424 1.00 0.00 C ATOM 207 C ASP A 14 0.347 -1.503 -5.152 1.00 0.00 C ATOM 208 O ASP A 14 0.612 -0.405 -5.638 1.00 0.00 O ATOM 209 CB ASP A 14 -2.062 -1.066 -5.520 1.00 0.00 C ATOM 210 CG ASP A 14 -1.772 0.183 -4.686 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.405 0.003 -3.505 1.00 0.00 O ATOM 212 OD2 ASP A 14 -1.924 1.289 -5.248 1.00 0.00 O ATOM 0 HA ASP A 14 -0.983 -2.731 -6.357 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.164 -0.771 -6.564 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.022 -1.477 -5.209 1.00 0.00 H new ATOM 217 N CYS A 15 1.166 -2.198 -4.376 1.00 0.00 N ATOM 218 CA CYS A 15 2.483 -1.690 -4.033 1.00 0.00 C ATOM 219 C CYS A 15 3.499 -2.293 -5.006 1.00 0.00 C ATOM 220 O CYS A 15 3.293 -3.389 -5.523 1.00 0.00 O ATOM 221 CB CYS A 15 2.843 -1.985 -2.576 1.00 0.00 C ATOM 222 SG CYS A 15 1.479 -1.729 -1.382 1.00 0.00 S ATOM 0 H CYS A 15 0.943 -3.109 -3.975 1.00 0.00 H new ATOM 0 HA CYS A 15 2.492 -0.604 -4.127 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.183 -3.018 -2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.683 -1.352 -2.288 1.00 0.00 H new ATOM 227 N CYS A 16 4.575 -1.550 -5.225 1.00 0.00 N ATOM 228 CA CYS A 16 5.622 -1.997 -6.126 1.00 0.00 C ATOM 229 C CYS A 16 6.589 -2.883 -5.337 1.00 0.00 C ATOM 230 O CYS A 16 7.328 -3.675 -5.920 1.00 0.00 O ATOM 231 CB CYS A 16 6.340 -0.820 -6.789 1.00 0.00 C ATOM 232 SG CYS A 16 5.624 -0.288 -8.387 1.00 0.00 S ATOM 0 H CYS A 16 4.743 -0.641 -4.793 1.00 0.00 H new ATOM 0 HA CYS A 16 5.182 -2.574 -6.939 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.331 0.027 -6.103 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.384 -1.091 -6.947 1.00 0.00 H new ATOM 237 N THR A 17 6.552 -2.719 -4.023 1.00 0.00 N ATOM 238 CA THR A 17 7.415 -3.493 -3.147 1.00 0.00 C ATOM 239 C THR A 17 6.691 -4.750 -2.661 1.00 0.00 C ATOM 240 O THR A 17 7.059 -5.865 -3.030 1.00 0.00 O ATOM 241 CB THR A 17 7.877 -2.581 -2.010 1.00 0.00 C ATOM 242 OG1 THR A 17 6.691 -2.332 -1.260 1.00 0.00 O ATOM 243 CG2 THR A 17 8.301 -1.196 -2.506 1.00 0.00 C ATOM 0 H THR A 17 5.938 -2.061 -3.543 1.00 0.00 H new ATOM 0 HA THR A 17 8.299 -3.848 -3.677 1.00 0.00 H new ATOM 0 HB THR A 17 8.709 -3.050 -1.485 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.916 -1.832 -0.448 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.620 -0.588 -1.659 1.00 0.00 H new ATOM 0 HG22 THR A 17 9.126 -1.299 -3.210 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.459 -0.714 -3.002 1.00 0.00 H new ATOM 251 N GLY A 18 5.676 -4.529 -1.839 1.00 0.00 N ATOM 252 CA GLY A 18 4.897 -5.631 -1.299 1.00 0.00 C ATOM 253 C GLY A 18 3.403 -5.304 -1.311 1.00 0.00 C ATOM 254 O GLY A 18 2.800 -5.180 -2.377 1.00 0.00 O ATOM 0 H GLY A 18 5.375 -3.604 -1.534 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.080 -6.532 -1.885 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.218 -5.843 -0.279 1.00 0.00 H new ATOM 258 N SER A 19 2.847 -5.174 -0.115 1.00 0.00 N ATOM 259 CA SER A 19 1.434 -4.865 0.025 1.00 0.00 C ATOM 260 C SER A 19 1.255 -3.633 0.914 1.00 0.00 C ATOM 261 O SER A 19 2.234 -3.027 1.346 1.00 0.00 O ATOM 262 CB SER A 19 0.664 -6.054 0.602 1.00 0.00 C ATOM 263 OG SER A 19 0.794 -7.219 -0.209 1.00 0.00 O ATOM 0 H SER A 19 3.350 -5.277 0.766 1.00 0.00 H new ATOM 0 HA SER A 19 1.030 -4.653 -0.965 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.029 -6.269 1.606 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.390 -5.793 0.695 1.00 0.00 H new ATOM 0 HG SER A 19 0.290 -7.956 0.194 1.00 0.00 H new ATOM 269 N CYS A 20 -0.003 -3.301 1.163 1.00 0.00 N ATOM 270 CA CYS A 20 -0.324 -2.153 1.994 1.00 0.00 C ATOM 271 C CYS A 20 0.128 -2.454 3.425 1.00 0.00 C ATOM 272 O CYS A 20 0.204 -3.614 3.825 1.00 0.00 O ATOM 273 CB CYS A 20 -1.814 -1.805 1.928 1.00 0.00 C ATOM 274 SG CYS A 20 -2.217 -0.075 2.365 1.00 0.00 S ATOM 0 H CYS A 20 -0.813 -3.807 0.804 1.00 0.00 H new ATOM 0 HA CYS A 20 0.204 -1.274 1.624 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.175 -2.004 0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.358 -2.471 2.598 1.00 0.00 H new ATOM 0 HG CYS A 20 -3.501 0.108 2.273 1.00 0.00 H new ATOM 279 N ARG A 21 0.417 -1.387 4.156 1.00 0.00 N ATOM 280 CA ARG A 21 0.861 -1.523 5.533 1.00 0.00 C ATOM 281 C ARG A 21 0.538 -0.252 6.322 1.00 0.00 C ATOM 282 O ARG A 21 1.297 0.716 6.284 1.00 0.00 O ATOM 283 CB ARG A 21 2.366 -1.790 5.604 1.00 0.00 C ATOM 284 CG ARG A 21 2.763 -2.938 4.673 1.00 0.00 C ATOM 285 CD ARG A 21 4.246 -3.281 4.827 1.00 0.00 C ATOM 286 NE ARG A 21 4.414 -4.370 5.814 1.00 0.00 N ATOM 287 CZ ARG A 21 4.603 -4.172 7.126 1.00 0.00 C ATOM 288 NH1 ARG A 21 4.649 -2.926 7.616 1.00 0.00 N ATOM 289 NH2 ARG A 21 4.745 -5.220 7.948 1.00 0.00 N ATOM 0 H ARG A 21 0.352 -0.426 3.821 1.00 0.00 H new ATOM 0 HA ARG A 21 0.333 -2.371 5.969 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.913 -0.888 5.329 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.648 -2.033 6.628 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.158 -3.817 4.895 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.556 -2.661 3.639 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.659 -3.584 3.865 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.800 -2.399 5.148 1.00 0.00 H new ATOM 0 HE ARG A 21 4.384 -5.332 5.475 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.540 -2.128 6.991 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.793 -2.776 8.615 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.709 -6.169 7.575 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.889 -5.069 8.946 1.00 0.00 H new ATOM 303 N SER A 22 -0.588 -0.295 7.018 1.00 0.00 N ATOM 304 CA SER A 22 -1.021 0.840 7.815 1.00 0.00 C ATOM 305 C SER A 22 -1.589 1.931 6.905 1.00 0.00 C ATOM 306 O SER A 22 -1.576 3.109 7.260 1.00 0.00 O ATOM 307 CB SER A 22 0.133 1.395 8.653 1.00 0.00 C ATOM 308 OG SER A 22 -0.255 1.634 10.003 1.00 0.00 O ATOM 0 H SER A 22 -1.215 -1.099 7.047 1.00 0.00 H new ATOM 0 HA SER A 22 -1.801 0.503 8.497 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.966 0.692 8.634 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.490 2.324 8.208 1.00 0.00 H new ATOM 0 HG SER A 22 0.509 1.986 10.506 1.00 0.00 H new ATOM 314 N GLY A 23 -2.075 1.500 5.750 1.00 0.00 N ATOM 315 CA GLY A 23 -2.647 2.425 4.787 1.00 0.00 C ATOM 316 C GLY A 23 -1.589 2.907 3.793 1.00 0.00 C ATOM 317 O GLY A 23 -1.902 3.628 2.848 1.00 0.00 O ATOM 0 H GLY A 23 -2.084 0.522 5.460 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.461 1.938 4.249 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.076 3.280 5.309 1.00 0.00 H new ATOM 321 N LYS A 24 -0.356 2.490 4.042 1.00 0.00 N ATOM 322 CA LYS A 24 0.751 2.869 3.181 1.00 0.00 C ATOM 323 C LYS A 24 1.431 1.607 2.645 1.00 0.00 C ATOM 324 O LYS A 24 1.617 0.639 3.380 1.00 0.00 O ATOM 325 CB LYS A 24 1.702 3.815 3.918 1.00 0.00 C ATOM 326 CG LYS A 24 0.927 4.916 4.645 1.00 0.00 C ATOM 327 CD LYS A 24 1.039 6.249 3.902 1.00 0.00 C ATOM 328 CE LYS A 24 1.794 7.282 4.741 1.00 0.00 C ATOM 329 NZ LYS A 24 2.785 8.001 3.910 1.00 0.00 N ATOM 0 H LYS A 24 -0.099 1.893 4.828 1.00 0.00 H new ATOM 0 HA LYS A 24 0.389 3.427 2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.298 3.251 4.635 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.397 4.263 3.208 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.122 4.631 4.731 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.312 5.027 5.659 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.554 6.099 2.953 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.043 6.624 3.667 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.090 7.993 5.174 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.298 6.787 5.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.598 8.275 4.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.108 7.381 3.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.347 8.853 3.506 1.00 0.00 H new ATOM 343 N CYS A 25 1.784 1.661 1.369 1.00 0.00 N ATOM 344 CA CYS A 25 2.440 0.534 0.726 1.00 0.00 C ATOM 345 C CYS A 25 3.701 0.194 1.524 1.00 0.00 C ATOM 346 O CYS A 25 4.382 1.058 2.069 1.00 0.00 O ATOM 347 CB CYS A 25 2.754 0.826 -0.742 1.00 0.00 C ATOM 348 SG CYS A 25 1.405 0.422 -1.911 1.00 0.00 S ATOM 0 H CYS A 25 1.628 2.467 0.763 1.00 0.00 H new ATOM 0 HA CYS A 25 1.771 -0.327 0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.999 1.883 -0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.643 0.264 -1.027 1.00 0.00 H new ATOM 353 N GLY A 26 4.000 -1.106 1.579 1.00 0.00 N ATOM 354 CA GLY A 26 5.162 -1.591 2.296 1.00 0.00 C ATOM 355 C GLY A 26 6.385 -0.756 1.941 1.00 0.00 C ATOM 356 O GLY A 26 6.610 0.300 2.527 1.00 0.00 O ATOM 357 OXT GLY A 26 7.164 -1.115 1.075 1.00 0.00 O ATOM 0 H GLY A 26 3.446 -1.837 1.131 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.981 -1.546 3.370 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.342 -2.637 2.047 1.00 0.00 H new