USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=4 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 Set 1.1: A 18 SER OG : rot 116:sc= 0.295 USER MOD Set 1.2: A 19 SER OG : rot 180:sc= 0.00503 USER MOD Set 2.1: A 13 CYS SG : rot 95:sc= 1.35! USER MOD Set 2.2: A 32 CYS SG : rot 120:sc= 1.42! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0709 X(o=-0.071,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.282 K(o=0.28,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 80 N ILE A 6 -9.765 3.317 -5.637 1.00 0.00 N ATOM 81 CA ILE A 6 -8.427 3.628 -5.151 1.00 0.00 C ATOM 82 C ILE A 6 -7.474 2.461 -5.379 1.00 0.00 C ATOM 83 O ILE A 6 -7.893 1.304 -5.428 1.00 0.00 O ATOM 84 CB ILE A 6 -8.441 3.977 -3.649 1.00 0.00 C ATOM 85 CG1 ILE A 6 -9.229 2.926 -2.867 1.00 0.00 C ATOM 86 CG2 ILE A 6 -9.034 5.362 -3.434 1.00 0.00 C ATOM 87 CD1 ILE A 6 -9.263 3.180 -1.376 1.00 0.00 C ATOM 0 HA ILE A 6 -8.080 4.494 -5.715 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.415 3.981 -3.281 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.251 2.894 -3.245 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.791 1.945 -3.050 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.038 5.595 -2.369 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.434 6.101 -3.965 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -10.056 5.383 -3.813 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.839 2.395 -0.886 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.246 3.182 -0.984 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.729 4.146 -1.182 1.00 0.00 H new ATOM 99 N LYS A 7 -6.189 2.771 -5.521 1.00 0.00 N ATOM 100 CA LYS A 7 -5.176 1.744 -5.746 1.00 0.00 C ATOM 101 C LYS A 7 -3.847 2.138 -5.108 1.00 0.00 C ATOM 102 O LYS A 7 -3.048 2.858 -5.709 1.00 0.00 O ATOM 103 CB LYS A 7 -4.985 1.506 -7.245 1.00 0.00 C ATOM 104 CG LYS A 7 -4.927 2.787 -8.064 1.00 0.00 C ATOM 105 CD LYS A 7 -6.145 2.931 -8.964 1.00 0.00 C ATOM 106 CE LYS A 7 -6.649 4.365 -8.994 1.00 0.00 C ATOM 107 NZ LYS A 7 -8.128 4.431 -9.164 1.00 0.00 N ATOM 0 H LYS A 7 -5.824 3.723 -5.484 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.522 0.822 -5.279 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.064 0.944 -7.400 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.803 0.886 -7.613 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.865 3.645 -7.395 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.022 2.790 -8.672 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.891 2.612 -9.975 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.939 2.272 -8.612 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.367 4.868 -8.069 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.166 4.903 -9.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.432 5.426 -9.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.395 3.973 -10.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.591 3.940 -8.372 1.00 0.00 H new ATOM 164 N LYS A 11 1.240 4.442 2.542 1.00 0.00 N ATOM 165 CA LYS A 11 1.725 3.554 3.592 1.00 0.00 C ATOM 166 C LYS A 11 0.589 2.710 4.165 1.00 0.00 C ATOM 167 O LYS A 11 0.823 1.644 4.736 1.00 0.00 O ATOM 168 CB LYS A 11 2.386 4.365 4.708 1.00 0.00 C ATOM 169 CG LYS A 11 3.325 5.448 4.199 1.00 0.00 C ATOM 170 CD LYS A 11 2.833 6.838 4.572 1.00 0.00 C ATOM 171 CE LYS A 11 3.585 7.391 5.773 1.00 0.00 C ATOM 172 NZ LYS A 11 3.694 8.875 5.723 1.00 0.00 N ATOM 0 HA LYS A 11 2.463 2.883 3.152 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.610 4.826 5.319 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.943 3.689 5.357 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.321 5.291 4.613 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.415 5.372 3.115 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.958 7.509 3.722 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.767 6.800 4.795 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.074 7.095 6.689 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.583 6.954 5.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.213 9.213 6.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.204 9.157 4.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.742 9.293 5.714 1.00 0.00 H new ATOM 186 N ASP A 12 -0.642 3.190 4.007 1.00 0.00 N ATOM 187 CA ASP A 12 -1.811 2.475 4.508 1.00 0.00 C ATOM 188 C ASP A 12 -2.447 1.629 3.407 1.00 0.00 C ATOM 189 O ASP A 12 -3.647 1.356 3.438 1.00 0.00 O ATOM 190 CB ASP A 12 -2.836 3.462 5.066 1.00 0.00 C ATOM 191 CG ASP A 12 -3.275 4.482 4.034 1.00 0.00 C ATOM 192 OD1 ASP A 12 -2.567 5.497 3.864 1.00 0.00 O ATOM 193 OD2 ASP A 12 -4.327 4.268 3.396 1.00 0.00 O ATOM 0 H ASP A 12 -0.855 4.070 3.537 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.484 1.810 5.307 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.707 2.914 5.425 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.409 3.979 5.925 1.00 0.00 H new ATOM 198 N CYS A 13 -1.637 1.218 2.436 1.00 0.00 N ATOM 199 CA CYS A 13 -2.120 0.404 1.328 1.00 0.00 C ATOM 200 C CYS A 13 -2.751 -0.892 1.840 1.00 0.00 C ATOM 201 O CYS A 13 -2.264 -1.484 2.803 1.00 0.00 O ATOM 202 CB CYS A 13 -0.969 0.087 0.371 1.00 0.00 C ATOM 203 SG CYS A 13 -0.746 1.316 -0.958 1.00 0.00 S ATOM 0 H CYS A 13 -0.641 1.436 2.395 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.884 0.968 0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.044 0.015 0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.143 -0.891 -0.078 1.00 0.00 H new ATOM 0 HG CYS A 13 0.159 2.179 -0.604 1.00 0.00 H new ATOM 208 N PRO A 14 -3.851 -1.351 1.210 1.00 0.00 N ATOM 209 CA PRO A 14 -4.548 -2.573 1.614 1.00 0.00 C ATOM 210 C PRO A 14 -3.873 -3.841 1.088 1.00 0.00 C ATOM 211 O PRO A 14 -4.536 -4.723 0.541 1.00 0.00 O ATOM 212 CB PRO A 14 -5.949 -2.418 0.995 1.00 0.00 C ATOM 213 CG PRO A 14 -5.955 -1.093 0.297 1.00 0.00 C ATOM 214 CD PRO A 14 -4.518 -0.722 0.069 1.00 0.00 C ATOM 0 HA PRO A 14 -4.556 -2.686 2.698 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.157 -3.227 0.295 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.720 -2.456 1.764 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.494 -1.156 -0.648 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.459 -0.339 0.902 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.145 -1.103 -0.882 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.373 0.358 0.058 1.00 0.00 H new ATOM 222 N ASN A 15 -2.558 -3.932 1.260 1.00 0.00 N ATOM 223 CA ASN A 15 -1.808 -5.094 0.808 1.00 0.00 C ATOM 224 C ASN A 15 -1.869 -5.231 -0.708 1.00 0.00 C ATOM 225 O ASN A 15 -2.927 -5.072 -1.317 1.00 0.00 O ATOM 226 CB ASN A 15 -2.349 -6.365 1.462 1.00 0.00 C ATOM 227 CG ASN A 15 -1.284 -7.120 2.233 1.00 0.00 C ATOM 228 OD1 ASN A 15 -1.470 -7.458 3.402 1.00 0.00 O ATOM 229 ND2 ASN A 15 -0.159 -7.386 1.581 1.00 0.00 N ATOM 0 H ASN A 15 -1.991 -3.213 1.710 1.00 0.00 H new ATOM 0 HA ASN A 15 -0.768 -4.953 1.101 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -3.165 -6.104 2.136 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.767 -7.016 0.694 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.595 -7.890 2.049 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.048 -7.087 0.612 1.00 0.00 H new ATOM 236 N VAL A 16 -0.725 -5.533 -1.305 1.00 0.00 N ATOM 237 CA VAL A 16 -0.635 -5.702 -2.749 1.00 0.00 C ATOM 238 C VAL A 16 0.797 -6.021 -3.170 1.00 0.00 C ATOM 239 O VAL A 16 1.532 -5.147 -3.628 1.00 0.00 O ATOM 240 CB VAL A 16 -1.124 -4.440 -3.489 1.00 0.00 C ATOM 241 CG1 VAL A 16 -0.381 -3.210 -2.992 1.00 0.00 C ATOM 242 CG2 VAL A 16 -0.973 -4.599 -4.997 1.00 0.00 C ATOM 0 H VAL A 16 0.157 -5.667 -0.810 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.280 -6.538 -3.021 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.184 -4.307 -3.275 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.739 -2.329 -3.525 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.558 -3.085 -1.924 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.687 -3.333 -3.171 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.325 -3.696 -5.495 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.076 -4.763 -5.242 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.562 -5.452 -5.334 1.00 0.00 H new ATOM 252 N ILE A 17 1.188 -7.282 -3.006 1.00 0.00 N ATOM 253 CA ILE A 17 2.533 -7.717 -3.366 1.00 0.00 C ATOM 254 C ILE A 17 2.515 -9.086 -4.046 1.00 0.00 C ATOM 255 O ILE A 17 3.555 -9.729 -4.189 1.00 0.00 O ATOM 256 CB ILE A 17 3.451 -7.785 -2.130 1.00 0.00 C ATOM 257 CG1 ILE A 17 3.311 -6.513 -1.292 1.00 0.00 C ATOM 258 CG2 ILE A 17 4.897 -7.989 -2.555 1.00 0.00 C ATOM 259 CD1 ILE A 17 3.939 -6.623 0.083 1.00 0.00 C ATOM 0 H ILE A 17 0.593 -8.019 -2.627 1.00 0.00 H new ATOM 0 HA ILE A 17 2.924 -6.976 -4.064 1.00 0.00 H new ATOM 0 HB ILE A 17 3.149 -8.635 -1.518 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.771 -5.682 -1.827 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.253 -6.275 -1.182 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.533 -8.035 -1.671 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.984 -8.921 -3.114 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.212 -7.157 -3.186 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.802 -5.685 0.622 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.463 -7.432 0.637 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.004 -6.831 -0.019 1.00 0.00 H new ATOM 271 N SER A 18 1.332 -9.526 -4.468 1.00 0.00 N ATOM 272 CA SER A 18 1.191 -10.815 -5.135 1.00 0.00 C ATOM 273 C SER A 18 1.050 -10.627 -6.642 1.00 0.00 C ATOM 274 O SER A 18 1.999 -10.845 -7.396 1.00 0.00 O ATOM 275 CB SER A 18 -0.022 -11.568 -4.584 1.00 0.00 C ATOM 276 OG SER A 18 -1.217 -10.836 -4.796 1.00 0.00 O ATOM 0 H SER A 18 0.459 -9.009 -4.360 1.00 0.00 H new ATOM 0 HA SER A 18 2.089 -11.402 -4.941 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.099 -12.543 -5.066 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.112 -11.750 -3.518 1.00 0.00 H new ATOM 0 HG SER A 18 -1.804 -11.336 -5.400 1.00 0.00 H new ATOM 282 N SER A 19 -0.137 -10.214 -7.073 1.00 0.00 N ATOM 283 CA SER A 19 -0.400 -9.985 -8.488 1.00 0.00 C ATOM 284 C SER A 19 0.064 -8.593 -8.905 1.00 0.00 C ATOM 285 O SER A 19 0.387 -8.357 -10.069 1.00 0.00 O ATOM 286 CB SER A 19 -1.891 -10.150 -8.787 1.00 0.00 C ATOM 287 OG SER A 19 -2.524 -10.948 -7.801 1.00 0.00 O ATOM 0 H SER A 19 -0.933 -10.031 -6.462 1.00 0.00 H new ATOM 0 HA SER A 19 0.160 -10.724 -9.061 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.368 -9.171 -8.827 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.020 -10.608 -9.768 1.00 0.00 H new ATOM 0 HG SER A 19 -3.476 -11.037 -8.014 1.00 0.00 H new ATOM 293 N ILE A 20 0.099 -7.675 -7.942 1.00 0.00 N ATOM 294 CA ILE A 20 0.524 -6.308 -8.201 1.00 0.00 C ATOM 295 C ILE A 20 -0.423 -5.613 -9.178 1.00 0.00 C ATOM 296 O ILE A 20 -0.872 -6.209 -10.157 1.00 0.00 O ATOM 297 CB ILE A 20 1.980 -6.266 -8.736 1.00 0.00 C ATOM 298 CG1 ILE A 20 2.827 -5.326 -7.875 1.00 0.00 C ATOM 299 CG2 ILE A 20 2.028 -5.843 -10.201 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.224 -5.097 -8.413 1.00 0.00 C ATOM 0 H ILE A 20 -0.163 -7.857 -6.973 1.00 0.00 H new ATOM 0 HA ILE A 20 0.493 -5.770 -7.253 1.00 0.00 H new ATOM 0 HB ILE A 20 2.392 -7.273 -8.674 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.318 -4.366 -7.793 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.898 -5.736 -6.868 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.064 -5.825 -10.541 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.461 -6.553 -10.803 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.594 -4.849 -10.307 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.763 -4.421 -7.750 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.753 -6.048 -8.469 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.163 -4.657 -9.408 1.00 0.00 H new ATOM 312 N CYS A 21 -0.719 -4.347 -8.901 1.00 0.00 N ATOM 313 CA CYS A 21 -1.610 -3.564 -9.748 1.00 0.00 C ATOM 314 C CYS A 21 -1.115 -3.539 -11.188 1.00 0.00 C ATOM 315 O CYS A 21 -1.886 -3.722 -12.129 1.00 0.00 O ATOM 316 CB CYS A 21 -1.726 -2.136 -9.212 1.00 0.00 C ATOM 317 SG CYS A 21 -2.094 -2.036 -7.431 1.00 0.00 S ATOM 0 H CYS A 21 -0.353 -3.841 -8.094 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.593 -4.035 -9.732 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.793 -1.609 -9.409 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.509 -1.615 -9.763 1.00 0.00 H new ATOM 415 N CYS A 29 3.237 -1.349 -7.636 1.00 0.00 N ATOM 416 CA CYS A 29 2.255 -1.509 -6.568 1.00 0.00 C ATOM 417 C CYS A 29 2.759 -2.469 -5.492 1.00 0.00 C ATOM 418 O CYS A 29 1.986 -2.936 -4.657 1.00 0.00 O ATOM 419 CB CYS A 29 0.928 -2.015 -7.138 1.00 0.00 C ATOM 420 SG CYS A 29 -0.517 -1.008 -6.670 1.00 0.00 S ATOM 0 HA CYS A 29 2.099 -0.533 -6.109 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.000 -2.044 -8.225 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.768 -3.039 -6.801 1.00 0.00 H new ATOM 425 N LYS A 30 4.058 -2.757 -5.512 1.00 0.00 N ATOM 426 CA LYS A 30 4.656 -3.660 -4.535 1.00 0.00 C ATOM 427 C LYS A 30 4.874 -2.950 -3.202 1.00 0.00 C ATOM 428 O LYS A 30 4.842 -3.574 -2.142 1.00 0.00 O ATOM 429 CB LYS A 30 5.983 -4.208 -5.059 1.00 0.00 C ATOM 430 CG LYS A 30 6.182 -5.690 -4.785 1.00 0.00 C ATOM 431 CD LYS A 30 7.270 -6.279 -5.667 1.00 0.00 C ATOM 432 CE LYS A 30 7.157 -7.793 -5.755 1.00 0.00 C ATOM 433 NZ LYS A 30 7.825 -8.466 -4.606 1.00 0.00 N ATOM 0 H LYS A 30 4.715 -2.378 -6.194 1.00 0.00 H new ATOM 0 HA LYS A 30 3.968 -4.490 -4.376 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.038 -4.035 -6.134 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.802 -3.650 -4.604 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.444 -5.835 -3.737 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.246 -6.222 -4.956 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.202 -5.849 -6.666 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.248 -6.009 -5.270 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.105 -8.078 -5.782 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.604 -8.137 -6.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.726 -9.497 -4.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.834 -8.214 -4.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.382 -8.157 -3.717 1.00 0.00 H new ATOM 447 N ASN A 31 5.095 -1.642 -3.267 1.00 0.00 N ATOM 448 CA ASN A 31 5.317 -0.843 -2.068 1.00 0.00 C ATOM 449 C ASN A 31 4.742 0.558 -2.237 1.00 0.00 C ATOM 450 O ASN A 31 4.254 0.916 -3.310 1.00 0.00 O ATOM 451 CB ASN A 31 6.812 -0.759 -1.754 1.00 0.00 C ATOM 452 CG ASN A 31 7.085 -0.648 -0.267 1.00 0.00 C ATOM 453 OD1 ASN A 31 7.039 0.439 0.306 1.00 0.00 O ATOM 454 ND2 ASN A 31 7.373 -1.780 0.366 1.00 0.00 N ATOM 0 H ASN A 31 5.125 -1.112 -4.138 1.00 0.00 H new ATOM 0 HA ASN A 31 4.806 -1.329 -1.237 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.313 -1.643 -2.148 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.240 0.104 -2.265 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.567 -1.769 1.367 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.400 -2.660 -0.149 1.00 0.00 H new ATOM 461 N CYS A 32 4.802 1.350 -1.171 1.00 0.00 N ATOM 462 CA CYS A 32 4.287 2.713 -1.204 1.00 0.00 C ATOM 463 C CYS A 32 5.209 3.662 -0.445 1.00 0.00 C ATOM 464 O CYS A 32 5.780 4.585 -1.025 1.00 0.00 O ATOM 465 CB CYS A 32 2.877 2.759 -0.610 1.00 0.00 C ATOM 466 SG CYS A 32 1.640 3.553 -1.691 1.00 0.00 S ATOM 0 H CYS A 32 5.202 1.071 -0.275 1.00 0.00 H new ATOM 0 HA CYS A 32 4.245 3.037 -2.244 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.553 1.742 -0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.911 3.294 0.339 1.00 0.00 H new ATOM 0 HG CYS A 32 0.701 2.700 -1.975 1.00 0.00 H new