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+ -138:sc= 1.17 (180deg=0.242) 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 150:sc= -0.0516 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= -0.873 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 1.044 -0.080 -9.613 1.00 0.00 N ATOM 2 CA CYS A 1 1.269 -0.142 -8.183 1.00 0.00 C ATOM 3 C CYS A 1 1.856 1.176 -7.698 1.00 0.00 C ATOM 4 O CYS A 1 2.120 2.048 -8.523 1.00 0.00 O ATOM 5 CB CYS A 1 2.208 -1.302 -7.867 1.00 0.00 C ATOM 6 SG CYS A 1 3.458 -1.605 -9.141 1.00 0.00 S ATOM 0 H1 CYS A 1 0.127 -0.516 -9.839 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.041 0.913 -9.921 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.802 -0.593 -10.106 1.00 0.00 H new ATOM 0 HA CYS A 1 0.323 -0.308 -7.667 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.710 -1.102 -6.920 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.617 -2.207 -7.730 1.00 0.00 H new ATOM 13 N LYS A 2 2.049 1.296 -6.392 1.00 0.00 N ATOM 14 CA LYS A 2 2.604 2.512 -5.826 1.00 0.00 C ATOM 15 C LYS A 2 3.903 2.181 -5.088 1.00 0.00 C ATOM 16 O LYS A 2 4.173 1.018 -4.792 1.00 0.00 O ATOM 17 CB LYS A 2 1.566 3.221 -4.953 1.00 0.00 C ATOM 18 CG LYS A 2 1.011 4.460 -5.658 1.00 0.00 C ATOM 19 CD LYS A 2 1.831 5.703 -5.307 1.00 0.00 C ATOM 20 CE LYS A 2 1.833 6.703 -6.465 1.00 0.00 C ATOM 21 NZ LYS A 2 0.655 7.595 -6.382 1.00 0.00 N ATOM 0 H LYS A 2 1.830 0.570 -5.710 1.00 0.00 H new ATOM 0 HA LYS A 2 2.857 3.217 -6.617 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.751 2.535 -4.721 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.019 3.510 -4.005 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.023 4.305 -6.737 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.029 4.612 -5.369 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.419 6.175 -4.415 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.855 5.413 -5.070 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.748 7.295 -6.440 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.825 6.168 -7.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.672 8.267 -7.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.215 7.027 -6.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.679 8.119 -5.484 1.00 0.00 H new ATOM 35 N GLY A 3 4.674 3.223 -4.814 1.00 0.00 N ATOM 36 CA GLY A 3 5.938 3.056 -4.117 1.00 0.00 C ATOM 37 C GLY A 3 5.718 2.908 -2.610 1.00 0.00 C ATOM 38 O GLY A 3 4.954 3.665 -2.014 1.00 0.00 O ATOM 0 H GLY A 3 4.448 4.186 -5.062 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.455 2.177 -4.501 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.581 3.914 -4.312 1.00 0.00 H new ATOM 42 N LYS A 4 6.402 1.929 -2.038 1.00 0.00 N ATOM 43 CA LYS A 4 6.292 1.672 -0.612 1.00 0.00 C ATOM 44 C LYS A 4 6.234 3.004 0.138 1.00 0.00 C ATOM 45 O LYS A 4 7.128 3.838 -0.001 1.00 0.00 O ATOM 46 CB LYS A 4 7.419 0.750 -0.145 1.00 0.00 C ATOM 47 CG LYS A 4 8.781 1.272 -0.605 1.00 0.00 C ATOM 48 CD LYS A 4 9.898 0.785 0.320 1.00 0.00 C ATOM 49 CE LYS A 4 10.903 -0.082 -0.442 1.00 0.00 C ATOM 50 NZ LYS A 4 12.287 0.264 -0.049 1.00 0.00 N ATOM 0 H LYS A 4 7.035 1.303 -2.536 1.00 0.00 H new ATOM 0 HA LYS A 4 5.366 1.141 -0.390 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.404 0.673 0.942 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.259 -0.254 -0.538 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.977 0.938 -1.624 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.769 2.362 -0.624 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.410 1.641 0.759 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.470 0.213 1.143 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.713 -1.135 -0.237 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.776 0.062 -1.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.957 -0.333 -0.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.470 1.264 -0.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.408 0.104 0.971 1.00 0.00 H new ATOM 64 N GLY A 5 5.176 3.163 0.918 1.00 0.00 N ATOM 65 CA GLY A 5 4.991 4.379 1.691 1.00 0.00 C ATOM 66 C GLY A 5 3.960 5.297 1.030 1.00 0.00 C ATOM 67 O GLY A 5 3.804 6.450 1.430 1.00 0.00 O ATOM 0 H GLY A 5 4.437 2.469 1.032 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.665 4.127 2.700 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.942 4.903 1.785 1.00 0.00 H new ATOM 71 N ALA A 6 3.284 4.752 0.030 1.00 0.00 N ATOM 72 CA ALA A 6 2.273 5.508 -0.690 1.00 0.00 C ATOM 73 C ALA A 6 0.890 5.148 -0.146 1.00 0.00 C ATOM 74 O ALA A 6 0.520 3.976 -0.104 1.00 0.00 O ATOM 75 CB ALA A 6 2.400 5.230 -2.190 1.00 0.00 C ATOM 0 H ALA A 6 3.416 3.796 -0.299 1.00 0.00 H new ATOM 0 HA ALA A 6 2.417 6.578 -0.543 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.642 5.797 -2.731 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.390 5.530 -2.533 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.258 4.165 -2.376 1.00 0.00 H new ATOM 81 N LYS A 7 0.162 6.179 0.259 1.00 0.00 N ATOM 82 CA LYS A 7 -1.173 5.987 0.799 1.00 0.00 C ATOM 83 C LYS A 7 -1.930 4.980 -0.070 1.00 0.00 C ATOM 84 O LYS A 7 -2.013 5.144 -1.287 1.00 0.00 O ATOM 85 CB LYS A 7 -1.889 7.330 0.950 1.00 0.00 C ATOM 86 CG LYS A 7 -2.298 7.890 -0.415 1.00 0.00 C ATOM 87 CD LYS A 7 -2.489 9.406 -0.351 1.00 0.00 C ATOM 88 CE LYS A 7 -2.233 10.049 -1.715 1.00 0.00 C ATOM 89 NZ LYS A 7 -1.905 11.484 -1.558 1.00 0.00 N ATOM 0 H LYS A 7 0.472 7.150 0.224 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.121 5.566 1.803 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.773 7.207 1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.235 8.040 1.457 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.535 7.647 -1.155 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.223 7.417 -0.744 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.503 9.635 -0.022 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.810 9.831 0.388 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.413 9.535 -2.218 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.114 9.938 -2.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.734 11.905 -2.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.699 11.973 -1.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.051 11.583 -0.973 1.00 0.00 H new ATOM 205 N ASP A 14 -1.892 -2.603 -4.100 1.00 0.00 N ATOM 206 CA ASP A 14 -1.549 -1.697 -5.182 1.00 0.00 C ATOM 207 C ASP A 14 -0.130 -1.167 -4.969 1.00 0.00 C ATOM 208 O ASP A 14 0.217 -0.094 -5.462 1.00 0.00 O ATOM 209 CB ASP A 14 -2.500 -0.499 -5.221 1.00 0.00 C ATOM 210 CG ASP A 14 -2.057 0.706 -4.389 1.00 0.00 C ATOM 211 OD1 ASP A 14 -2.013 0.555 -3.149 1.00 0.00 O ATOM 212 OD2 ASP A 14 -1.772 1.752 -5.012 1.00 0.00 O ATOM 0 HA ASP A 14 -1.625 -2.249 -6.119 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.619 -0.182 -6.257 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.481 -0.822 -4.872 1.00 0.00 H new ATOM 217 N CYS A 15 0.652 -1.942 -4.232 1.00 0.00 N ATOM 218 CA CYS A 15 2.025 -1.565 -3.947 1.00 0.00 C ATOM 219 C CYS A 15 2.941 -2.299 -4.929 1.00 0.00 C ATOM 220 O CYS A 15 2.622 -3.401 -5.373 1.00 0.00 O ATOM 221 CB CYS A 15 2.401 -1.853 -2.492 1.00 0.00 C ATOM 222 SG CYS A 15 1.088 -1.482 -1.272 1.00 0.00 S ATOM 0 H CYS A 15 0.360 -2.830 -3.824 1.00 0.00 H new ATOM 0 HA CYS A 15 2.142 -0.489 -4.078 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.673 -2.905 -2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.288 -1.272 -2.239 1.00 0.00 H new ATOM 227 N CYS A 16 4.058 -1.659 -5.240 1.00 0.00 N ATOM 228 CA CYS A 16 5.020 -2.238 -6.161 1.00 0.00 C ATOM 229 C CYS A 16 5.962 -3.144 -5.365 1.00 0.00 C ATOM 230 O CYS A 16 6.614 -4.020 -5.933 1.00 0.00 O ATOM 231 CB CYS A 16 5.784 -1.159 -6.933 1.00 0.00 C ATOM 232 SG CYS A 16 5.023 -0.671 -8.524 1.00 0.00 S ATOM 0 H CYS A 16 4.318 -0.745 -4.870 1.00 0.00 H new ATOM 0 HA CYS A 16 4.497 -2.829 -6.913 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.873 -0.275 -6.302 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.796 -1.517 -7.125 1.00 0.00 H new ATOM 237 N THR A 17 6.004 -2.904 -4.063 1.00 0.00 N ATOM 238 CA THR A 17 6.855 -3.687 -3.184 1.00 0.00 C ATOM 239 C THR A 17 6.102 -4.916 -2.670 1.00 0.00 C ATOM 240 O THR A 17 6.464 -6.048 -2.989 1.00 0.00 O ATOM 241 CB THR A 17 7.353 -2.769 -2.067 1.00 0.00 C ATOM 242 OG1 THR A 17 6.167 -2.386 -1.376 1.00 0.00 O ATOM 243 CG2 THR A 17 7.915 -1.450 -2.599 1.00 0.00 C ATOM 0 H THR A 17 5.462 -2.178 -3.595 1.00 0.00 H new ATOM 0 HA THR A 17 7.723 -4.075 -3.716 1.00 0.00 H new ATOM 0 HB THR A 17 8.121 -3.285 -1.490 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.376 -2.223 -0.432 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.254 -0.836 -1.765 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.754 -1.654 -3.264 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.138 -0.918 -3.148 1.00 0.00 H new ATOM 251 N GLY A 18 5.069 -4.651 -1.884 1.00 0.00 N ATOM 252 CA GLY A 18 4.262 -5.722 -1.323 1.00 0.00 C ATOM 253 C GLY A 18 2.815 -5.270 -1.120 1.00 0.00 C ATOM 254 O GLY A 18 2.104 -5.001 -2.087 1.00 0.00 O ATOM 0 H GLY A 18 4.772 -3.711 -1.622 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.287 -6.587 -1.986 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.685 -6.039 -0.370 1.00 0.00 H new ATOM 258 N SER A 19 2.423 -5.200 0.143 1.00 0.00 N ATOM 259 CA SER A 19 1.073 -4.785 0.486 1.00 0.00 C ATOM 260 C SER A 19 1.106 -3.427 1.191 1.00 0.00 C ATOM 261 O SER A 19 2.070 -2.676 1.054 1.00 0.00 O ATOM 262 CB SER A 19 0.384 -5.825 1.371 1.00 0.00 C ATOM 263 OG SER A 19 0.667 -7.157 0.948 1.00 0.00 O ATOM 0 H SER A 19 3.016 -5.424 0.942 1.00 0.00 H new ATOM 0 HA SER A 19 0.499 -4.695 -0.436 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.709 -5.695 2.403 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.693 -5.660 1.353 1.00 0.00 H new ATOM 0 HG SER A 19 0.211 -7.792 1.539 1.00 0.00 H new ATOM 269 N CYS A 20 0.041 -3.154 1.930 1.00 0.00 N ATOM 270 CA CYS A 20 -0.064 -1.900 2.657 1.00 0.00 C ATOM 271 C CYS A 20 0.606 -2.078 4.021 1.00 0.00 C ATOM 272 O CYS A 20 0.717 -3.197 4.521 1.00 0.00 O ATOM 273 CB CYS A 20 -1.518 -1.444 2.791 1.00 0.00 C ATOM 274 SG CYS A 20 -1.750 0.370 2.860 1.00 0.00 S ATOM 0 H CYS A 20 -0.757 -3.780 2.041 1.00 0.00 H new ATOM 0 HA CYS A 20 0.446 -1.112 2.103 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.086 -1.837 1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.941 -1.885 3.694 1.00 0.00 H new ATOM 0 HG CYS A 20 -3.016 0.642 2.971 1.00 0.00 H new ATOM 279 N ARG A 21 1.036 -0.958 4.584 1.00 0.00 N ATOM 280 CA ARG A 21 1.693 -0.977 5.880 1.00 0.00 C ATOM 281 C ARG A 21 1.336 0.282 6.674 1.00 0.00 C ATOM 282 O ARG A 21 2.039 1.288 6.597 1.00 0.00 O ATOM 283 CB ARG A 21 3.213 -1.061 5.727 1.00 0.00 C ATOM 284 CG ARG A 21 3.622 -2.354 5.018 1.00 0.00 C ATOM 285 CD ARG A 21 5.114 -2.636 5.208 1.00 0.00 C ATOM 286 NE ARG A 21 5.307 -3.647 6.269 1.00 0.00 N ATOM 287 CZ ARG A 21 6.479 -3.888 6.874 1.00 0.00 C ATOM 288 NH1 ARG A 21 7.569 -3.190 6.525 1.00 0.00 N ATOM 289 NH2 ARG A 21 6.560 -4.826 7.828 1.00 0.00 N ATOM 0 H ARG A 21 0.942 -0.032 4.167 1.00 0.00 H new ATOM 0 HA ARG A 21 1.344 -1.860 6.415 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.573 -0.202 5.161 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.684 -1.016 6.709 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.038 -3.187 5.409 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.395 -2.277 3.955 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.547 -2.991 4.273 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.636 -1.716 5.472 1.00 0.00 H new ATOM 0 HE ARG A 21 4.498 -4.196 6.559 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.507 -2.476 5.799 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.461 -3.373 6.985 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.730 -5.356 8.094 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.451 -5.010 8.288 1.00 0.00 H new ATOM 303 N SER A 22 0.244 0.184 7.417 1.00 0.00 N ATOM 304 CA SER A 22 -0.214 1.302 8.224 1.00 0.00 C ATOM 305 C SER A 22 -0.846 2.370 7.328 1.00 0.00 C ATOM 306 O SER A 22 -0.838 3.552 7.666 1.00 0.00 O ATOM 307 CB SER A 22 0.935 1.904 9.036 1.00 0.00 C ATOM 308 OG SER A 22 0.592 2.063 10.410 1.00 0.00 O ATOM 0 H SER A 22 -0.337 -0.652 7.477 1.00 0.00 H new ATOM 0 HA SER A 22 -0.963 0.933 8.924 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.812 1.262 8.953 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.207 2.872 8.616 1.00 0.00 H new ATOM 0 HG SER A 22 1.352 2.448 10.894 1.00 0.00 H new ATOM 314 N GLY A 23 -1.377 1.914 6.203 1.00 0.00 N ATOM 315 CA GLY A 23 -2.012 2.815 5.256 1.00 0.00 C ATOM 316 C GLY A 23 -1.028 3.250 4.169 1.00 0.00 C ATOM 317 O GLY A 23 -1.405 3.945 3.227 1.00 0.00 O ATOM 0 H GLY A 23 -1.381 0.932 5.926 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.870 2.322 4.799 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.391 3.692 5.781 1.00 0.00 H new ATOM 321 N LYS A 24 0.215 2.824 4.336 1.00 0.00 N ATOM 322 CA LYS A 24 1.257 3.161 3.382 1.00 0.00 C ATOM 323 C LYS A 24 1.836 1.874 2.790 1.00 0.00 C ATOM 324 O LYS A 24 2.218 0.965 3.525 1.00 0.00 O ATOM 325 CB LYS A 24 2.307 4.066 4.030 1.00 0.00 C ATOM 326 CG LYS A 24 1.688 4.910 5.146 1.00 0.00 C ATOM 327 CD LYS A 24 0.729 5.956 4.574 1.00 0.00 C ATOM 328 CE LYS A 24 0.573 7.139 5.532 1.00 0.00 C ATOM 329 NZ LYS A 24 1.260 8.335 4.997 1.00 0.00 N ATOM 0 H LYS A 24 0.524 2.248 5.119 1.00 0.00 H new ATOM 0 HA LYS A 24 0.843 3.736 2.554 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.116 3.458 4.435 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.745 4.719 3.275 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.154 4.263 5.842 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.477 5.405 5.712 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.102 6.309 3.612 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.244 5.501 4.391 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.485 7.356 5.681 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.986 6.881 6.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.144 9.128 5.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.272 8.129 4.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.847 8.590 4.077 1.00 0.00 H new ATOM 343 N CYS A 25 1.884 1.839 1.466 1.00 0.00 N ATOM 344 CA CYS A 25 2.410 0.679 0.767 1.00 0.00 C ATOM 345 C CYS A 25 3.703 0.245 1.461 1.00 0.00 C ATOM 346 O CYS A 25 4.460 1.052 1.996 1.00 0.00 O ATOM 347 CB CYS A 25 2.630 0.966 -0.720 1.00 0.00 C ATOM 348 SG CYS A 25 1.174 0.656 -1.785 1.00 0.00 S ATOM 0 H CYS A 25 1.567 2.595 0.859 1.00 0.00 H new ATOM 0 HA CYS A 25 1.685 -0.134 0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.931 2.007 -0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.459 0.354 -1.075 1.00 0.00 H new ATOM 353 N GLY A 26 3.940 -1.069 1.440 1.00 0.00 N ATOM 354 CA GLY A 26 5.123 -1.637 2.055 1.00 0.00 C ATOM 355 C GLY A 26 5.151 -3.146 1.851 1.00 0.00 C ATOM 356 O GLY A 26 4.120 -3.792 1.779 1.00 0.00 O ATOM 357 OXT GLY A 26 6.220 -3.743 1.757 1.00 0.00 O ATOM 0 H GLY A 26 3.323 -1.753 1.001 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.017 -1.188 1.623 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.134 -1.407 3.120 1.00 0.00 H new