USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 130 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 7 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0279) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -2.21 K(o=-2.2,f=-5.1!) USER MOD Single : A 18 SER OG : rot 180:sc= -0.306 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.385 K(o=-0.39,f=-1.8!) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N ILE A 6 -9.109 1.943 -0.614 1.00 0.00 N ATOM 81 CA ILE A 6 -7.673 1.694 -0.676 1.00 0.00 C ATOM 82 C ILE A 6 -7.269 1.124 -2.031 1.00 0.00 C ATOM 83 O ILE A 6 -7.633 0.000 -2.376 1.00 0.00 O ATOM 84 CB ILE A 6 -7.222 0.721 0.431 1.00 0.00 C ATOM 85 CG1 ILE A 6 -7.969 -0.610 0.312 1.00 0.00 C ATOM 86 CG2 ILE A 6 -7.443 1.340 1.802 1.00 0.00 C ATOM 87 CD1 ILE A 6 -7.114 -1.734 -0.230 1.00 0.00 C ATOM 0 HA ILE A 6 -7.181 2.656 -0.528 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.156 0.526 0.309 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.349 -0.894 1.293 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.834 -0.476 -0.338 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.120 0.641 2.573 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.866 2.261 1.883 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.502 1.562 1.934 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.707 -2.647 -0.288 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.755 -1.471 -1.225 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.263 -1.895 0.432 1.00 0.00 H new ATOM 99 N LYS A 7 -6.511 1.906 -2.793 1.00 0.00 N ATOM 100 CA LYS A 7 -6.053 1.477 -4.110 1.00 0.00 C ATOM 101 C LYS A 7 -4.576 1.806 -4.303 1.00 0.00 C ATOM 102 O LYS A 7 -4.130 2.078 -5.418 1.00 0.00 O ATOM 103 CB LYS A 7 -6.885 2.144 -5.207 1.00 0.00 C ATOM 104 CG LYS A 7 -6.742 3.657 -5.246 1.00 0.00 C ATOM 105 CD LYS A 7 -8.021 4.325 -5.726 1.00 0.00 C ATOM 106 CE LYS A 7 -8.321 5.591 -4.937 1.00 0.00 C ATOM 107 NZ LYS A 7 -7.243 6.607 -5.087 1.00 0.00 N ATOM 0 H LYS A 7 -6.201 2.839 -2.522 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.179 0.396 -4.178 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.591 1.735 -6.174 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.935 1.891 -5.060 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.489 4.025 -4.252 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.918 3.929 -5.906 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.930 4.568 -6.785 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.854 3.629 -5.629 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.267 6.013 -5.274 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.441 5.342 -3.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.524 7.485 -4.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.364 6.245 -4.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.087 6.802 -6.097 1.00 0.00 H new ATOM 164 N LYS A 11 1.160 4.185 2.435 1.00 0.00 N ATOM 165 CA LYS A 11 1.621 3.067 3.252 1.00 0.00 C ATOM 166 C LYS A 11 0.457 2.358 3.938 1.00 0.00 C ATOM 167 O LYS A 11 0.580 1.204 4.347 1.00 0.00 O ATOM 168 CB LYS A 11 2.619 3.560 4.301 1.00 0.00 C ATOM 169 CG LYS A 11 3.864 4.196 3.705 1.00 0.00 C ATOM 170 CD LYS A 11 5.089 3.936 4.567 1.00 0.00 C ATOM 171 CE LYS A 11 5.312 5.053 5.573 1.00 0.00 C ATOM 172 NZ LYS A 11 5.615 4.525 6.933 1.00 0.00 N ATOM 0 HA LYS A 11 2.110 2.351 2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.125 4.285 4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.916 2.721 4.931 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.032 3.801 2.703 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.711 5.270 3.602 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.970 2.989 5.094 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.968 3.838 3.931 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.135 5.685 5.237 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.424 5.683 5.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.760 5.319 7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.819 3.943 7.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.477 3.944 6.896 1.00 0.00 H new ATOM 186 N ASP A 12 -0.672 3.049 4.062 1.00 0.00 N ATOM 187 CA ASP A 12 -1.849 2.469 4.699 1.00 0.00 C ATOM 188 C ASP A 12 -2.316 1.231 3.937 1.00 0.00 C ATOM 189 O ASP A 12 -3.018 0.381 4.484 1.00 0.00 O ATOM 190 CB ASP A 12 -2.979 3.498 4.768 1.00 0.00 C ATOM 191 CG ASP A 12 -4.200 2.967 5.494 1.00 0.00 C ATOM 192 OD1 ASP A 12 -4.211 3.002 6.743 1.00 0.00 O ATOM 193 OD2 ASP A 12 -5.146 2.517 4.814 1.00 0.00 O ATOM 0 H ASP A 12 -0.797 4.006 3.732 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.579 2.174 5.713 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.620 4.394 5.274 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.260 3.793 3.757 1.00 0.00 H new ATOM 198 N CYS A 13 -1.913 1.138 2.673 1.00 0.00 N ATOM 199 CA CYS A 13 -2.278 0.005 1.832 1.00 0.00 C ATOM 200 C CYS A 13 -1.783 -1.306 2.440 1.00 0.00 C ATOM 201 O CYS A 13 -0.577 -1.547 2.509 1.00 0.00 O ATOM 202 CB CYS A 13 -1.687 0.187 0.433 1.00 0.00 C ATOM 203 SG CYS A 13 -2.346 1.628 -0.464 1.00 0.00 S ATOM 0 H CYS A 13 -1.332 1.836 2.209 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.365 -0.038 1.764 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.605 0.287 0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.880 -0.712 -0.152 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.787 1.703 -1.635 1.00 0.00 H new ATOM 208 N PRO A 14 -2.705 -2.178 2.888 1.00 0.00 N ATOM 209 CA PRO A 14 -2.340 -3.467 3.488 1.00 0.00 C ATOM 210 C PRO A 14 -1.453 -4.299 2.572 1.00 0.00 C ATOM 211 O PRO A 14 -0.725 -5.181 3.028 1.00 0.00 O ATOM 212 CB PRO A 14 -3.689 -4.160 3.704 1.00 0.00 C ATOM 213 CG PRO A 14 -4.683 -3.054 3.764 1.00 0.00 C ATOM 214 CD PRO A 14 -4.166 -1.983 2.846 1.00 0.00 C ATOM 0 HA PRO A 14 -1.764 -3.340 4.404 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.914 -4.849 2.890 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.691 -4.743 4.625 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.668 -3.397 3.448 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.788 -2.678 4.782 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.558 -2.096 1.835 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.449 -0.988 3.189 1.00 0.00 H new ATOM 222 N ASN A 15 -1.515 -4.004 1.281 1.00 0.00 N ATOM 223 CA ASN A 15 -0.720 -4.708 0.284 1.00 0.00 C ATOM 224 C ASN A 15 -1.037 -4.190 -1.110 1.00 0.00 C ATOM 225 O ASN A 15 -2.192 -3.916 -1.438 1.00 0.00 O ATOM 226 CB ASN A 15 -0.977 -6.214 0.342 1.00 0.00 C ATOM 227 CG ASN A 15 0.077 -6.955 1.140 1.00 0.00 C ATOM 228 OD1 ASN A 15 1.001 -6.350 1.684 1.00 0.00 O ATOM 229 ND2 ASN A 15 -0.055 -8.275 1.212 1.00 0.00 N ATOM 0 H ASN A 15 -2.114 -3.274 0.896 1.00 0.00 H new ATOM 0 HA ASN A 15 0.331 -4.524 0.506 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -1.956 -6.395 0.785 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -1.007 -6.613 -0.672 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.625 -8.828 1.734 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.837 -8.736 0.746 1.00 0.00 H new ATOM 236 N VAL A 16 -0.004 -4.058 -1.926 1.00 0.00 N ATOM 237 CA VAL A 16 -0.163 -3.572 -3.288 1.00 0.00 C ATOM 238 C VAL A 16 0.049 -4.693 -4.301 1.00 0.00 C ATOM 239 O VAL A 16 1.178 -4.970 -4.706 1.00 0.00 O ATOM 240 CB VAL A 16 0.823 -2.432 -3.588 1.00 0.00 C ATOM 241 CG1 VAL A 16 0.540 -1.823 -4.953 1.00 0.00 C ATOM 242 CG2 VAL A 16 0.761 -1.374 -2.496 1.00 0.00 C ATOM 0 H VAL A 16 0.957 -4.281 -1.668 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.183 -3.197 -3.376 1.00 0.00 H new ATOM 0 HB VAL A 16 1.832 -2.843 -3.606 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.249 -1.018 -5.146 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.643 -2.589 -5.722 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.475 -1.425 -4.971 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.465 -0.574 -2.724 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.248 -0.965 -2.443 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.021 -1.824 -1.538 1.00 0.00 H new ATOM 252 N ILE A 17 -1.043 -5.330 -4.708 1.00 0.00 N ATOM 253 CA ILE A 17 -0.975 -6.418 -5.677 1.00 0.00 C ATOM 254 C ILE A 17 -1.224 -5.911 -7.096 1.00 0.00 C ATOM 255 O ILE A 17 -1.525 -6.691 -7.999 1.00 0.00 O ATOM 256 CB ILE A 17 -2.000 -7.522 -5.355 1.00 0.00 C ATOM 257 CG1 ILE A 17 -1.950 -7.881 -3.868 1.00 0.00 C ATOM 258 CG2 ILE A 17 -1.742 -8.751 -6.213 1.00 0.00 C ATOM 259 CD1 ILE A 17 -2.962 -8.932 -3.465 1.00 0.00 C ATOM 0 H ILE A 17 -1.985 -5.112 -4.383 1.00 0.00 H new ATOM 0 HA ILE A 17 0.031 -6.833 -5.613 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.998 -7.147 -5.583 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.950 -8.238 -3.622 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.120 -6.980 -3.279 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.474 -9.522 -5.974 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.827 -8.484 -7.266 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.739 -9.129 -6.015 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.869 -9.136 -2.398 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.968 -8.570 -3.679 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.779 -9.848 -4.027 1.00 0.00 H new ATOM 271 N SER A 18 -1.095 -4.601 -7.286 1.00 0.00 N ATOM 272 CA SER A 18 -1.306 -3.994 -8.596 1.00 0.00 C ATOM 273 C SER A 18 -0.007 -3.405 -9.137 1.00 0.00 C ATOM 274 O SER A 18 0.452 -3.780 -10.216 1.00 0.00 O ATOM 275 CB SER A 18 -2.377 -2.905 -8.510 1.00 0.00 C ATOM 276 OG SER A 18 -1.955 -1.838 -7.677 1.00 0.00 O ATOM 0 H SER A 18 -0.846 -3.940 -6.550 1.00 0.00 H new ATOM 0 HA SER A 18 -1.644 -4.772 -9.280 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.596 -2.526 -9.508 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.302 -3.330 -8.121 1.00 0.00 H new ATOM 0 HG SER A 18 -2.656 -1.155 -7.640 1.00 0.00 H new ATOM 282 N SER A 19 0.580 -2.482 -8.383 1.00 0.00 N ATOM 283 CA SER A 19 1.827 -1.845 -8.792 1.00 0.00 C ATOM 284 C SER A 19 2.984 -2.845 -8.746 1.00 0.00 C ATOM 285 O SER A 19 3.204 -3.588 -9.704 1.00 0.00 O ATOM 286 CB SER A 19 2.123 -0.633 -7.902 1.00 0.00 C ATOM 287 OG SER A 19 1.234 0.434 -8.183 1.00 0.00 O ATOM 0 H SER A 19 0.214 -2.159 -7.488 1.00 0.00 H new ATOM 0 HA SER A 19 1.718 -1.500 -9.820 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.035 -0.917 -6.853 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.151 -0.305 -8.058 1.00 0.00 H new ATOM 0 HG SER A 19 1.442 1.195 -7.601 1.00 0.00 H new ATOM 293 N ILE A 20 3.723 -2.865 -7.639 1.00 0.00 N ATOM 294 CA ILE A 20 4.847 -3.778 -7.492 1.00 0.00 C ATOM 295 C ILE A 20 4.670 -4.685 -6.273 1.00 0.00 C ATOM 296 O ILE A 20 3.749 -5.502 -6.242 1.00 0.00 O ATOM 297 CB ILE A 20 6.180 -3.008 -7.424 1.00 0.00 C ATOM 298 CG1 ILE A 20 6.289 -2.069 -8.623 1.00 0.00 C ATOM 299 CG2 ILE A 20 7.357 -3.976 -7.392 1.00 0.00 C ATOM 300 CD1 ILE A 20 6.363 -2.799 -9.947 1.00 0.00 C ATOM 0 H ILE A 20 3.562 -2.260 -6.834 1.00 0.00 H new ATOM 0 HA ILE A 20 4.874 -4.416 -8.376 1.00 0.00 H new ATOM 0 HB ILE A 20 6.204 -2.419 -6.507 1.00 0.00 H new ATOM 0 HG12 ILE A 20 5.428 -1.400 -8.632 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.176 -1.446 -8.509 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.289 -3.414 -7.344 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.276 -4.619 -6.516 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.349 -4.589 -8.293 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.439 -2.075 -10.758 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.239 -3.448 -9.956 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.464 -3.401 -10.081 1.00 0.00 H new ATOM 312 N CYS A 21 5.544 -4.562 -5.276 1.00 0.00 N ATOM 313 CA CYS A 21 5.453 -5.395 -4.086 1.00 0.00 C ATOM 314 C CYS A 21 5.323 -6.861 -4.475 1.00 0.00 C ATOM 315 O CYS A 21 4.577 -7.620 -3.856 1.00 0.00 O ATOM 316 CB CYS A 21 4.265 -4.960 -3.231 1.00 0.00 C ATOM 317 SG CYS A 21 4.671 -4.724 -1.472 1.00 0.00 S ATOM 0 H CYS A 21 6.317 -3.897 -5.271 1.00 0.00 H new ATOM 0 HA CYS A 21 6.365 -5.275 -3.502 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.865 -4.028 -3.630 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.476 -5.708 -3.315 1.00 0.00 H new ATOM 415 N CYS A 29 8.185 -2.055 -2.540 1.00 0.00 N ATOM 416 CA CYS A 29 6.990 -1.377 -3.031 1.00 0.00 C ATOM 417 C CYS A 29 6.688 -0.130 -2.203 1.00 0.00 C ATOM 418 O CYS A 29 5.600 0.019 -1.647 1.00 0.00 O ATOM 419 CB CYS A 29 5.798 -2.334 -3.014 1.00 0.00 C ATOM 420 SG CYS A 29 5.195 -2.763 -1.344 1.00 0.00 S ATOM 0 HA CYS A 29 7.173 -1.061 -4.058 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.980 -1.885 -3.578 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.077 -3.251 -3.532 1.00 0.00 H new ATOM 425 N LYS A 30 7.663 0.763 -2.131 1.00 0.00 N ATOM 426 CA LYS A 30 7.517 2.002 -1.375 1.00 0.00 C ATOM 427 C LYS A 30 6.741 3.046 -2.171 1.00 0.00 C ATOM 428 O LYS A 30 6.042 3.883 -1.602 1.00 0.00 O ATOM 429 CB LYS A 30 8.891 2.553 -0.989 1.00 0.00 C ATOM 430 CG LYS A 30 9.726 1.584 -0.168 1.00 0.00 C ATOM 431 CD LYS A 30 10.810 2.308 0.616 1.00 0.00 C ATOM 432 CE LYS A 30 10.233 3.038 1.820 1.00 0.00 C ATOM 433 NZ LYS A 30 11.208 4.000 2.407 1.00 0.00 N ATOM 0 H LYS A 30 8.568 0.654 -2.588 1.00 0.00 H new ATOM 0 HA LYS A 30 6.954 1.777 -0.469 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.437 2.812 -1.896 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.758 3.475 -0.423 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.080 1.039 0.520 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.184 0.847 -0.828 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.560 1.591 0.949 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.317 3.021 -0.035 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.331 3.572 1.522 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.938 2.312 2.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.776 4.476 3.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.059 3.487 2.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.470 4.708 1.692 1.00 0.00 H new ATOM 447 N ASN A 31 6.869 2.988 -3.492 1.00 0.00 N ATOM 448 CA ASN A 31 6.179 3.928 -4.368 1.00 0.00 C ATOM 449 C ASN A 31 4.678 3.668 -4.368 1.00 0.00 C ATOM 450 O ASN A 31 4.215 2.637 -4.854 1.00 0.00 O ATOM 451 CB ASN A 31 6.726 3.830 -5.792 1.00 0.00 C ATOM 452 CG ASN A 31 6.546 2.446 -6.386 1.00 0.00 C ATOM 453 OD1 ASN A 31 7.256 1.506 -6.027 1.00 0.00 O ATOM 454 ND2 ASN A 31 5.594 2.314 -7.302 1.00 0.00 N ATOM 0 H ASN A 31 7.444 2.301 -3.980 1.00 0.00 H new ATOM 0 HA ASN A 31 6.356 4.935 -3.989 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.222 4.562 -6.423 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.785 4.087 -5.790 1.00 0.00 H new ATOM 0 HD21 ASN A 31 5.428 1.407 -7.738 1.00 0.00 H new ATOM 0 HD22 ASN A 31 5.029 3.120 -7.570 1.00 0.00 H new ATOM 461 N CYS A 32 3.924 4.613 -3.819 1.00 0.00 N ATOM 462 CA CYS A 32 2.474 4.491 -3.751 1.00 0.00 C ATOM 463 C CYS A 32 1.834 4.871 -5.083 1.00 0.00 C ATOM 464 O CYS A 32 1.086 4.089 -5.669 1.00 0.00 O ATOM 465 CB CYS A 32 1.927 5.382 -2.635 1.00 0.00 C ATOM 466 SG CYS A 32 2.231 4.750 -0.962 1.00 0.00 S ATOM 0 H CYS A 32 4.294 5.473 -3.414 1.00 0.00 H new ATOM 0 HA CYS A 32 2.226 3.452 -3.535 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.374 6.372 -2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.853 5.503 -2.776 1.00 0.00 H new ATOM 0 HG CYS A 32 1.733 5.575 -0.089 1.00 0.00 H new