USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=5 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+ -124:sc= 1.14 (180deg=0.235) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 170:sc= 1.3! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= -0.687 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.355 -0.650 -9.739 1.00 0.00 N ATOM 2 CA CYS A 1 1.588 -0.631 -8.308 1.00 0.00 C ATOM 3 C CYS A 1 1.991 0.770 -7.871 1.00 0.00 C ATOM 4 O CYS A 1 2.120 1.645 -8.727 1.00 0.00 O ATOM 5 CB CYS A 1 2.677 -1.641 -7.958 1.00 0.00 C ATOM 6 SG CYS A 1 3.949 -1.825 -9.232 1.00 0.00 S ATOM 0 H1 CYS A 1 0.395 -1.002 -9.930 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.452 0.313 -10.119 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.050 -1.274 -10.196 1.00 0.00 H new ATOM 0 HA CYS A 1 0.674 -0.906 -7.782 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.153 -1.338 -7.025 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.214 -2.611 -7.779 1.00 0.00 H new ATOM 13 N LYS A 2 2.179 0.957 -6.574 1.00 0.00 N ATOM 14 CA LYS A 2 2.565 2.257 -6.052 1.00 0.00 C ATOM 15 C LYS A 2 3.896 2.128 -5.308 1.00 0.00 C ATOM 16 O LYS A 2 4.263 1.040 -4.870 1.00 0.00 O ATOM 17 CB LYS A 2 1.440 2.849 -5.202 1.00 0.00 C ATOM 18 CG LYS A 2 1.052 4.243 -5.700 1.00 0.00 C ATOM 19 CD LYS A 2 -0.370 4.604 -5.266 1.00 0.00 C ATOM 20 CE LYS A 2 -0.468 6.081 -4.881 1.00 0.00 C ATOM 21 NZ LYS A 2 -1.868 6.551 -4.977 1.00 0.00 N ATOM 0 H LYS A 2 2.071 0.229 -5.868 1.00 0.00 H new ATOM 0 HA LYS A 2 2.722 2.963 -6.867 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.571 2.192 -5.235 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.758 2.906 -4.161 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.753 4.981 -5.310 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.124 4.278 -6.787 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.067 4.389 -6.076 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.664 3.984 -4.419 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.100 6.223 -3.865 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.167 6.677 -5.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.916 7.556 -4.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.207 6.434 -5.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.466 5.994 -4.333 1.00 0.00 H new ATOM 35 N GLY A 3 4.582 3.256 -5.187 1.00 0.00 N ATOM 36 CA GLY A 3 5.863 3.284 -4.503 1.00 0.00 C ATOM 37 C GLY A 3 5.685 3.081 -2.997 1.00 0.00 C ATOM 38 O GLY A 3 4.835 3.719 -2.377 1.00 0.00 O ATOM 0 H GLY A 3 4.274 4.157 -5.552 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.511 2.505 -4.905 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.358 4.237 -4.689 1.00 0.00 H new ATOM 42 N LYS A 4 6.501 2.191 -2.451 1.00 0.00 N ATOM 43 CA LYS A 4 6.445 1.897 -1.029 1.00 0.00 C ATOM 44 C LYS A 4 6.217 3.196 -0.253 1.00 0.00 C ATOM 45 O LYS A 4 6.864 4.207 -0.523 1.00 0.00 O ATOM 46 CB LYS A 4 7.694 1.130 -0.591 1.00 0.00 C ATOM 47 CG LYS A 4 8.966 1.875 -1.001 1.00 0.00 C ATOM 48 CD LYS A 4 9.493 2.734 0.150 1.00 0.00 C ATOM 49 CE LYS A 4 10.482 3.785 -0.359 1.00 0.00 C ATOM 50 NZ LYS A 4 10.341 5.044 0.407 1.00 0.00 N ATOM 0 H LYS A 4 7.205 1.664 -2.968 1.00 0.00 H new ATOM 0 HA LYS A 4 5.603 1.241 -0.808 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.681 0.993 0.490 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.690 0.136 -1.038 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.730 1.159 -1.304 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.760 2.506 -1.866 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.660 3.226 0.652 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.980 2.098 0.889 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.501 3.409 -0.267 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.307 3.975 -1.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.019 5.746 0.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.374 5.410 0.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.531 4.861 1.413 1.00 0.00 H new ATOM 64 N GLY A 5 5.293 3.127 0.695 1.00 0.00 N ATOM 65 CA GLY A 5 4.973 4.285 1.512 1.00 0.00 C ATOM 66 C GLY A 5 3.945 5.179 0.815 1.00 0.00 C ATOM 67 O GLY A 5 3.747 6.327 1.210 1.00 0.00 O ATOM 0 H GLY A 5 4.757 2.288 0.915 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.582 3.958 2.476 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.880 4.855 1.712 1.00 0.00 H new ATOM 71 N ALA A 6 3.318 4.619 -0.209 1.00 0.00 N ATOM 72 CA ALA A 6 2.316 5.351 -0.964 1.00 0.00 C ATOM 73 C ALA A 6 0.923 4.970 -0.460 1.00 0.00 C ATOM 74 O ALA A 6 0.565 3.793 -0.449 1.00 0.00 O ATOM 75 CB ALA A 6 2.494 5.068 -2.457 1.00 0.00 C ATOM 0 H ALA A 6 3.485 3.666 -0.533 1.00 0.00 H new ATOM 0 HA ALA A 6 2.436 6.425 -0.819 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.742 5.617 -3.024 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.488 5.385 -2.771 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.378 4.000 -2.641 1.00 0.00 H new ATOM 81 N LYS A 7 0.176 5.985 -0.055 1.00 0.00 N ATOM 82 CA LYS A 7 -1.170 5.770 0.449 1.00 0.00 C ATOM 83 C LYS A 7 -1.873 4.724 -0.418 1.00 0.00 C ATOM 84 O LYS A 7 -1.920 4.855 -1.640 1.00 0.00 O ATOM 85 CB LYS A 7 -1.925 7.098 0.545 1.00 0.00 C ATOM 86 CG LYS A 7 -1.946 7.614 1.986 1.00 0.00 C ATOM 87 CD LYS A 7 -2.905 8.796 2.130 1.00 0.00 C ATOM 88 CE LYS A 7 -4.188 8.375 2.851 1.00 0.00 C ATOM 89 NZ LYS A 7 -4.600 9.411 3.824 1.00 0.00 N ATOM 0 H LYS A 7 0.477 6.960 -0.065 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.138 5.374 1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.453 7.837 -0.103 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.946 6.967 0.187 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.248 6.812 2.659 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.942 7.917 2.282 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.418 9.599 2.684 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.150 9.192 1.145 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.984 8.213 2.124 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.029 7.427 3.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.472 9.109 4.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.846 9.546 4.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.772 10.307 3.325 1.00 0.00 H new ATOM 205 N ASP A 14 -1.487 -3.087 -4.098 1.00 0.00 N ATOM 206 CA ASP A 14 -1.176 -2.266 -5.256 1.00 0.00 C ATOM 207 C ASP A 14 0.212 -1.647 -5.078 1.00 0.00 C ATOM 208 O ASP A 14 0.497 -0.586 -5.631 1.00 0.00 O ATOM 209 CB ASP A 14 -2.186 -1.128 -5.411 1.00 0.00 C ATOM 210 CG ASP A 14 -1.813 0.170 -4.692 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.434 0.070 -3.504 1.00 0.00 O ATOM 212 OD2 ASP A 14 -1.916 1.230 -5.344 1.00 0.00 O ATOM 0 HA ASP A 14 -1.212 -2.902 -6.141 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.310 -0.915 -6.473 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.153 -1.467 -5.039 1.00 0.00 H new ATOM 217 N CYS A 15 1.039 -2.337 -4.305 1.00 0.00 N ATOM 218 CA CYS A 15 2.390 -1.867 -4.048 1.00 0.00 C ATOM 219 C CYS A 15 3.336 -2.566 -5.027 1.00 0.00 C ATOM 220 O CYS A 15 3.046 -3.666 -5.497 1.00 0.00 O ATOM 221 CB CYS A 15 2.800 -2.098 -2.593 1.00 0.00 C ATOM 222 SG CYS A 15 1.479 -1.794 -1.364 1.00 0.00 S ATOM 0 H CYS A 15 0.799 -3.217 -3.849 1.00 0.00 H new ATOM 0 HA CYS A 15 2.440 -0.789 -4.204 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.146 -3.126 -2.487 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.647 -1.452 -2.362 1.00 0.00 H new ATOM 227 N CYS A 16 4.446 -1.899 -5.305 1.00 0.00 N ATOM 228 CA CYS A 16 5.436 -2.444 -6.219 1.00 0.00 C ATOM 229 C CYS A 16 6.382 -3.344 -5.421 1.00 0.00 C ATOM 230 O CYS A 16 7.064 -4.195 -5.993 1.00 0.00 O ATOM 231 CB CYS A 16 6.191 -1.337 -6.958 1.00 0.00 C ATOM 232 SG CYS A 16 5.449 -0.839 -8.556 1.00 0.00 S ATOM 0 H CYS A 16 4.682 -0.987 -4.914 1.00 0.00 H new ATOM 0 HA CYS A 16 4.939 -3.033 -6.990 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.249 -0.461 -6.311 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.214 -1.670 -7.136 1.00 0.00 H new ATOM 237 N THR A 17 6.392 -3.128 -4.114 1.00 0.00 N ATOM 238 CA THR A 17 7.243 -3.910 -3.233 1.00 0.00 C ATOM 239 C THR A 17 6.487 -5.131 -2.707 1.00 0.00 C ATOM 240 O THR A 17 6.806 -6.264 -3.066 1.00 0.00 O ATOM 241 CB THR A 17 7.751 -2.986 -2.125 1.00 0.00 C ATOM 242 OG1 THR A 17 6.600 -2.740 -1.323 1.00 0.00 O ATOM 243 CG2 THR A 17 8.143 -1.602 -2.648 1.00 0.00 C ATOM 0 H THR A 17 5.825 -2.423 -3.644 1.00 0.00 H new ATOM 0 HA THR A 17 8.107 -4.307 -3.767 1.00 0.00 H new ATOM 0 HB THR A 17 8.610 -3.445 -1.636 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.867 -2.282 -0.499 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.496 -0.987 -1.820 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.936 -1.704 -3.389 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.276 -1.128 -3.108 1.00 0.00 H new ATOM 251 N GLY A 18 5.500 -4.859 -1.867 1.00 0.00 N ATOM 252 CA GLY A 18 4.695 -5.923 -1.288 1.00 0.00 C ATOM 253 C GLY A 18 3.239 -5.483 -1.129 1.00 0.00 C ATOM 254 O GLY A 18 2.559 -5.205 -2.116 1.00 0.00 O ATOM 0 H GLY A 18 5.239 -3.918 -1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.744 -6.808 -1.923 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.102 -6.204 -0.317 1.00 0.00 H new ATOM 258 N SER A 19 2.802 -5.434 0.120 1.00 0.00 N ATOM 259 CA SER A 19 1.438 -5.034 0.422 1.00 0.00 C ATOM 260 C SER A 19 1.434 -3.662 1.102 1.00 0.00 C ATOM 261 O SER A 19 2.409 -2.919 1.012 1.00 0.00 O ATOM 262 CB SER A 19 0.743 -6.068 1.310 1.00 0.00 C ATOM 263 OG SER A 19 1.085 -7.402 0.942 1.00 0.00 O ATOM 0 H SER A 19 3.369 -5.665 0.936 1.00 0.00 H new ATOM 0 HA SER A 19 0.885 -4.971 -0.515 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.019 -5.897 2.351 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.337 -5.938 1.241 1.00 0.00 H new ATOM 0 HG SER A 19 0.623 -8.033 1.533 1.00 0.00 H new ATOM 269 N CYS A 20 0.326 -3.371 1.767 1.00 0.00 N ATOM 270 CA CYS A 20 0.182 -2.103 2.462 1.00 0.00 C ATOM 271 C CYS A 20 0.793 -2.248 3.857 1.00 0.00 C ATOM 272 O CYS A 20 0.962 -3.361 4.353 1.00 0.00 O ATOM 273 CB CYS A 20 -1.279 -1.654 2.522 1.00 0.00 C ATOM 274 SG CYS A 20 -1.525 0.160 2.536 1.00 0.00 S ATOM 0 H CYS A 20 -0.480 -3.991 1.839 1.00 0.00 H new ATOM 0 HA CYS A 20 0.711 -1.323 1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.808 -2.072 1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.738 -2.076 3.416 1.00 0.00 H new ATOM 0 HG CYS A 20 -2.797 0.425 2.586 1.00 0.00 H new ATOM 279 N ARG A 21 1.107 -1.106 4.452 1.00 0.00 N ATOM 280 CA ARG A 21 1.696 -1.092 5.781 1.00 0.00 C ATOM 281 C ARG A 21 1.338 0.207 6.505 1.00 0.00 C ATOM 282 O ARG A 21 2.039 1.210 6.372 1.00 0.00 O ATOM 283 CB ARG A 21 3.218 -1.226 5.710 1.00 0.00 C ATOM 284 CG ARG A 21 3.622 -2.516 4.992 1.00 0.00 C ATOM 285 CD ARG A 21 5.107 -2.819 5.205 1.00 0.00 C ATOM 286 NE ARG A 21 5.316 -3.406 6.548 1.00 0.00 N ATOM 287 CZ ARG A 21 6.520 -3.613 7.098 1.00 0.00 C ATOM 288 NH1 ARG A 21 7.630 -3.282 6.424 1.00 0.00 N ATOM 289 NH2 ARG A 21 6.615 -4.150 8.322 1.00 0.00 N ATOM 0 H ARG A 21 0.965 -0.184 4.039 1.00 0.00 H new ATOM 0 HA ARG A 21 1.294 -1.942 6.332 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.638 -0.367 5.186 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.635 -1.220 6.717 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.021 -3.346 5.362 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.415 -2.423 3.926 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.459 -3.509 4.438 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.691 -1.905 5.104 1.00 0.00 H new ATOM 0 HE ARG A 21 4.492 -3.669 7.088 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.558 -2.873 5.493 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.547 -3.439 6.842 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.770 -4.401 8.836 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.532 -4.307 8.740 1.00 0.00 H new ATOM 303 N SER A 22 0.249 0.148 7.256 1.00 0.00 N ATOM 304 CA SER A 22 -0.210 1.307 8.003 1.00 0.00 C ATOM 305 C SER A 22 -0.849 2.322 7.052 1.00 0.00 C ATOM 306 O SER A 22 -0.850 3.520 7.328 1.00 0.00 O ATOM 307 CB SER A 22 0.940 1.955 8.776 1.00 0.00 C ATOM 308 OG SER A 22 0.638 2.099 10.161 1.00 0.00 O ATOM 0 H SER A 22 -0.330 -0.685 7.364 1.00 0.00 H new ATOM 0 HA SER A 22 -0.956 0.975 8.726 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.840 1.350 8.662 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.158 2.934 8.349 1.00 0.00 H new ATOM 0 HG SER A 22 1.398 2.515 10.620 1.00 0.00 H new ATOM 314 N GLY A 23 -1.375 1.804 5.952 1.00 0.00 N ATOM 315 CA GLY A 23 -2.015 2.650 4.959 1.00 0.00 C ATOM 316 C GLY A 23 -1.015 3.091 3.888 1.00 0.00 C ATOM 317 O GLY A 23 -1.380 3.793 2.945 1.00 0.00 O ATOM 0 H GLY A 23 -1.371 0.809 5.726 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.839 2.110 4.492 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.443 3.527 5.445 1.00 0.00 H new ATOM 321 N LYS A 24 0.225 2.664 4.070 1.00 0.00 N ATOM 322 CA LYS A 24 1.280 3.006 3.131 1.00 0.00 C ATOM 323 C LYS A 24 1.904 1.722 2.580 1.00 0.00 C ATOM 324 O LYS A 24 2.249 0.819 3.342 1.00 0.00 O ATOM 325 CB LYS A 24 2.291 3.950 3.784 1.00 0.00 C ATOM 326 CG LYS A 24 1.627 4.805 4.864 1.00 0.00 C ATOM 327 CD LYS A 24 2.229 6.210 4.900 1.00 0.00 C ATOM 328 CE LYS A 24 3.532 6.228 5.702 1.00 0.00 C ATOM 329 NZ LYS A 24 4.695 6.378 4.800 1.00 0.00 N ATOM 0 H LYS A 24 0.524 2.084 4.854 1.00 0.00 H new ATOM 0 HA LYS A 24 0.871 3.551 2.280 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.104 3.371 4.223 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.733 4.596 3.025 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.556 4.870 4.674 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.750 4.328 5.836 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.419 6.554 3.883 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.515 6.904 5.344 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.513 7.048 6.419 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.626 5.306 6.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.571 6.388 5.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.721 5.581 4.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.612 7.270 4.272 1.00 0.00 H new ATOM 343 N CYS A 25 2.026 1.680 1.262 1.00 0.00 N ATOM 344 CA CYS A 25 2.601 0.521 0.601 1.00 0.00 C ATOM 345 C CYS A 25 3.896 0.147 1.326 1.00 0.00 C ATOM 346 O CYS A 25 4.647 0.996 1.802 1.00 0.00 O ATOM 347 CB CYS A 25 2.837 0.779 -0.889 1.00 0.00 C ATOM 348 SG CYS A 25 1.431 0.339 -1.975 1.00 0.00 S ATOM 0 H CYS A 25 1.737 2.430 0.634 1.00 0.00 H new ATOM 0 HA CYS A 25 1.902 -0.314 0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.069 1.835 -1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.714 0.215 -1.207 1.00 0.00 H new ATOM 353 N GLY A 26 4.143 -1.163 1.401 1.00 0.00 N ATOM 354 CA GLY A 26 5.329 -1.677 2.056 1.00 0.00 C ATOM 355 C GLY A 26 6.548 -0.856 1.662 1.00 0.00 C ATOM 356 O GLY A 26 6.888 0.117 2.331 1.00 0.00 O ATOM 357 OXT GLY A 26 7.212 -1.142 0.681 1.00 0.00 O ATOM 0 H GLY A 26 3.531 -1.881 1.013 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.197 -1.648 3.138 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.481 -2.721 1.781 1.00 0.00 H new