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 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 13 CYS SG : rot 180:sc= -2.24 USER MOD Single : A 15 ASN : amide:sc= -0.0945 X(o=-0.095,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -2.57! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.453 K(o=-0.45,f=-1.6) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N ILE A 6 -8.848 -0.304 1.177 1.00 0.00 N ATOM 81 CA ILE A 6 -7.797 0.577 0.682 1.00 0.00 C ATOM 82 C ILE A 6 -7.762 0.590 -0.842 1.00 0.00 C ATOM 83 O ILE A 6 -8.239 -0.340 -1.492 1.00 0.00 O ATOM 84 CB ILE A 6 -6.413 0.152 1.211 1.00 0.00 C ATOM 85 CG1 ILE A 6 -6.466 -0.077 2.725 1.00 0.00 C ATOM 86 CG2 ILE A 6 -5.370 1.203 0.863 1.00 0.00 C ATOM 87 CD1 ILE A 6 -5.943 -1.432 3.148 1.00 0.00 C ATOM 0 HA ILE A 6 -8.027 1.578 1.046 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.130 -0.786 0.733 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.885 0.700 3.223 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.496 0.028 3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.397 0.890 1.243 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.317 1.319 -0.220 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.647 2.155 1.316 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.010 -1.526 4.232 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.539 -2.215 2.678 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.903 -1.533 2.839 1.00 0.00 H new ATOM 99 N LYS A 7 -7.196 1.652 -1.407 1.00 0.00 N ATOM 100 CA LYS A 7 -7.099 1.787 -2.855 1.00 0.00 C ATOM 101 C LYS A 7 -5.656 1.632 -3.326 1.00 0.00 C ATOM 102 O LYS A 7 -5.377 0.888 -4.266 1.00 0.00 O ATOM 103 CB LYS A 7 -7.649 3.143 -3.299 1.00 0.00 C ATOM 104 CG LYS A 7 -9.087 3.386 -2.872 1.00 0.00 C ATOM 105 CD LYS A 7 -9.489 4.839 -3.069 1.00 0.00 C ATOM 106 CE LYS A 7 -8.876 5.736 -2.004 1.00 0.00 C ATOM 107 NZ LYS A 7 -9.849 6.062 -0.925 1.00 0.00 N ATOM 0 H LYS A 7 -6.798 2.431 -0.883 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.694 0.994 -3.307 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.019 3.933 -2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.584 3.214 -4.385 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.752 2.742 -3.447 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.207 3.113 -1.824 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.171 5.175 -4.056 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -10.575 4.925 -3.037 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.006 5.243 -1.571 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.523 6.658 -2.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.393 6.675 -0.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.668 6.555 -1.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.167 5.184 -0.467 1.00 0.00 H new ATOM 164 N LYS A 11 0.856 4.503 2.443 1.00 0.00 N ATOM 165 CA LYS A 11 0.952 4.166 3.860 1.00 0.00 C ATOM 166 C LYS A 11 -0.279 3.400 4.345 1.00 0.00 C ATOM 167 O LYS A 11 -0.307 2.914 5.476 1.00 0.00 O ATOM 168 CB LYS A 11 1.131 5.437 4.692 1.00 0.00 C ATOM 169 CG LYS A 11 2.574 5.908 4.778 1.00 0.00 C ATOM 170 CD LYS A 11 2.930 6.826 3.620 1.00 0.00 C ATOM 171 CE LYS A 11 4.368 7.310 3.716 1.00 0.00 C ATOM 172 NZ LYS A 11 4.924 7.670 2.383 1.00 0.00 N ATOM 0 HA LYS A 11 1.821 3.520 3.986 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.523 6.232 4.261 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.755 5.258 5.699 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.731 6.432 5.721 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.240 5.045 4.778 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.785 6.298 2.678 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.256 7.683 3.613 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.416 8.177 4.375 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.983 6.532 4.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.906 7.995 2.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.902 6.837 1.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.353 8.430 1.962 1.00 0.00 H new ATOM 186 N ASP A 12 -1.299 3.298 3.495 1.00 0.00 N ATOM 187 CA ASP A 12 -2.525 2.595 3.860 1.00 0.00 C ATOM 188 C ASP A 12 -2.648 1.251 3.140 1.00 0.00 C ATOM 189 O ASP A 12 -3.626 0.529 3.331 1.00 0.00 O ATOM 190 CB ASP A 12 -3.744 3.467 3.548 1.00 0.00 C ATOM 191 CG ASP A 12 -4.413 3.995 4.802 1.00 0.00 C ATOM 192 OD1 ASP A 12 -3.786 4.808 5.513 1.00 0.00 O ATOM 193 OD2 ASP A 12 -5.565 3.595 5.073 1.00 0.00 O ATOM 0 H ASP A 12 -1.300 3.691 2.554 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.482 2.395 4.931 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.437 4.305 2.923 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.465 2.887 2.972 1.00 0.00 H new ATOM 198 N CYS A 13 -1.659 0.917 2.313 1.00 0.00 N ATOM 199 CA CYS A 13 -1.679 -0.344 1.574 1.00 0.00 C ATOM 200 C CYS A 13 -0.511 -1.235 1.987 1.00 0.00 C ATOM 201 O CYS A 13 0.564 -1.179 1.389 1.00 0.00 O ATOM 202 CB CYS A 13 -1.624 -0.086 0.065 1.00 0.00 C ATOM 203 SG CYS A 13 -2.505 1.419 -0.471 1.00 0.00 S ATOM 0 H CYS A 13 -0.839 1.498 2.138 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.611 -0.856 1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.581 -0.011 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.048 -0.946 -0.455 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.398 1.549 -1.760 1.00 0.00 H new ATOM 208 N PRO A 14 -0.704 -2.071 3.021 1.00 0.00 N ATOM 209 CA PRO A 14 0.338 -2.974 3.514 1.00 0.00 C ATOM 210 C PRO A 14 0.596 -4.143 2.566 1.00 0.00 C ATOM 211 O PRO A 14 1.579 -4.868 2.717 1.00 0.00 O ATOM 212 CB PRO A 14 -0.219 -3.487 4.854 1.00 0.00 C ATOM 213 CG PRO A 14 -1.441 -2.670 5.129 1.00 0.00 C ATOM 214 CD PRO A 14 -1.942 -2.204 3.795 1.00 0.00 C ATOM 0 HA PRO A 14 1.296 -2.463 3.606 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.463 -4.548 4.795 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.515 -3.373 5.652 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.198 -3.262 5.644 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.206 -1.823 5.774 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.627 -2.923 3.345 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.477 -1.258 3.870 1.00 0.00 H new ATOM 222 N ASN A 15 -0.290 -4.323 1.592 1.00 0.00 N ATOM 223 CA ASN A 15 -0.151 -5.408 0.627 1.00 0.00 C ATOM 224 C ASN A 15 0.701 -4.976 -0.565 1.00 0.00 C ATOM 225 O ASN A 15 1.901 -5.247 -0.610 1.00 0.00 O ATOM 226 CB ASN A 15 -1.528 -5.877 0.152 1.00 0.00 C ATOM 227 CG ASN A 15 -2.138 -6.912 1.077 1.00 0.00 C ATOM 228 OD1 ASN A 15 -2.410 -8.042 0.672 1.00 0.00 O ATOM 229 ND2 ASN A 15 -2.357 -6.529 2.330 1.00 0.00 N ATOM 0 H ASN A 15 -1.110 -3.733 1.450 1.00 0.00 H new ATOM 0 HA ASN A 15 0.353 -6.238 1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.196 -5.019 0.081 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -1.440 -6.297 -0.850 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -2.766 -7.182 2.999 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -2.116 -5.582 2.623 1.00 0.00 H new ATOM 236 N VAL A 16 0.076 -4.306 -1.530 1.00 0.00 N ATOM 237 CA VAL A 16 0.782 -3.842 -2.717 1.00 0.00 C ATOM 238 C VAL A 16 1.397 -5.009 -3.481 1.00 0.00 C ATOM 239 O VAL A 16 1.614 -6.084 -2.922 1.00 0.00 O ATOM 240 CB VAL A 16 1.892 -2.838 -2.357 1.00 0.00 C ATOM 241 CG1 VAL A 16 2.491 -2.227 -3.615 1.00 0.00 C ATOM 242 CG2 VAL A 16 1.355 -1.756 -1.433 1.00 0.00 C ATOM 0 H VAL A 16 -0.917 -4.073 -1.512 1.00 0.00 H new ATOM 0 HA VAL A 16 0.045 -3.345 -3.347 1.00 0.00 H new ATOM 0 HB VAL A 16 2.682 -3.373 -1.831 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.274 -1.520 -3.339 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.917 -3.016 -4.235 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.713 -1.707 -4.173 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.154 -1.056 -1.190 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.544 -1.223 -1.930 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.981 -2.213 -0.517 1.00 0.00 H new ATOM 252 N ILE A 17 1.676 -4.789 -4.760 1.00 0.00 N ATOM 253 CA ILE A 17 2.267 -5.819 -5.603 1.00 0.00 C ATOM 254 C ILE A 17 3.571 -5.322 -6.219 1.00 0.00 C ATOM 255 O ILE A 17 4.113 -4.297 -5.805 1.00 0.00 O ATOM 256 CB ILE A 17 1.304 -6.260 -6.732 1.00 0.00 C ATOM 257 CG1 ILE A 17 -0.135 -5.837 -6.421 1.00 0.00 C ATOM 258 CG2 ILE A 17 1.382 -7.766 -6.935 1.00 0.00 C ATOM 259 CD1 ILE A 17 -0.709 -6.504 -5.189 1.00 0.00 C ATOM 0 H ILE A 17 1.502 -3.904 -5.236 1.00 0.00 H new ATOM 0 HA ILE A 17 2.466 -6.680 -4.965 1.00 0.00 H new ATOM 0 HB ILE A 17 1.611 -5.765 -7.654 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.166 -4.756 -6.287 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.767 -6.070 -7.278 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.700 -8.062 -7.732 1.00 0.00 H new ATOM 0 HG22 ILE A 17 2.400 -8.044 -7.207 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.102 -8.273 -6.011 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.730 -6.157 -5.030 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.710 -7.585 -5.328 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.100 -6.250 -4.321 1.00 0.00 H new ATOM 271 N SER A 18 4.068 -6.052 -7.209 1.00 0.00 N ATOM 272 CA SER A 18 5.309 -5.686 -7.883 1.00 0.00 C ATOM 273 C SER A 18 5.134 -4.397 -8.679 1.00 0.00 C ATOM 274 O SER A 18 4.620 -4.411 -9.797 1.00 0.00 O ATOM 275 CB SER A 18 5.761 -6.815 -8.811 1.00 0.00 C ATOM 276 OG SER A 18 6.640 -7.703 -8.142 1.00 0.00 O ATOM 0 H SER A 18 3.631 -6.902 -7.564 1.00 0.00 H new ATOM 0 HA SER A 18 6.073 -5.522 -7.123 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.891 -7.363 -9.173 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.259 -6.395 -9.685 1.00 0.00 H new ATOM 0 HG SER A 18 6.913 -8.417 -8.755 1.00 0.00 H new ATOM 282 N SER A 19 5.566 -3.284 -8.095 1.00 0.00 N ATOM 283 CA SER A 19 5.456 -1.986 -8.751 1.00 0.00 C ATOM 284 C SER A 19 6.277 -0.931 -8.020 1.00 0.00 C ATOM 285 O SER A 19 6.936 -0.100 -8.645 1.00 0.00 O ATOM 286 CB SER A 19 3.992 -1.550 -8.825 1.00 0.00 C ATOM 287 OG SER A 19 3.338 -1.748 -7.583 1.00 0.00 O ATOM 0 H SER A 19 5.995 -3.255 -7.170 1.00 0.00 H new ATOM 0 HA SER A 19 5.850 -2.087 -9.762 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.936 -0.498 -9.105 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.480 -2.115 -9.604 1.00 0.00 H new ATOM 0 HG SER A 19 2.404 -1.460 -7.656 1.00 0.00 H new ATOM 293 N ILE A 20 6.232 -0.971 -6.696 1.00 0.00 N ATOM 294 CA ILE A 20 6.971 -0.017 -5.878 1.00 0.00 C ATOM 295 C ILE A 20 7.686 -0.712 -4.731 1.00 0.00 C ATOM 296 O ILE A 20 8.914 -0.802 -4.705 1.00 0.00 O ATOM 297 CB ILE A 20 6.046 1.078 -5.310 1.00 0.00 C ATOM 298 CG1 ILE A 20 5.121 1.615 -6.406 1.00 0.00 C ATOM 299 CG2 ILE A 20 6.870 2.205 -4.706 1.00 0.00 C ATOM 300 CD1 ILE A 20 3.750 0.973 -6.407 1.00 0.00 C ATOM 0 H ILE A 20 5.692 -1.653 -6.164 1.00 0.00 H new ATOM 0 HA ILE A 20 7.710 0.449 -6.530 1.00 0.00 H new ATOM 0 HB ILE A 20 5.431 0.641 -4.523 1.00 0.00 H new ATOM 0 HG12 ILE A 20 5.009 2.692 -6.281 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.590 1.454 -7.377 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.203 2.971 -4.309 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.490 1.811 -3.901 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.507 2.642 -5.475 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.148 1.401 -7.209 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.851 -0.101 -6.563 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.262 1.156 -5.450 1.00 0.00 H new ATOM 312 N CYS A 21 6.904 -1.199 -3.790 1.00 0.00 N ATOM 313 CA CYS A 21 7.438 -1.895 -2.624 1.00 0.00 C ATOM 314 C CYS A 21 7.478 -3.399 -2.862 1.00 0.00 C ATOM 315 O CYS A 21 8.348 -4.099 -2.346 1.00 0.00 O ATOM 316 CB CYS A 21 6.593 -1.582 -1.387 1.00 0.00 C ATOM 317 SG CYS A 21 7.568 -1.169 0.095 1.00 0.00 S ATOM 0 H CYS A 21 5.887 -1.128 -3.805 1.00 0.00 H new ATOM 0 HA CYS A 21 8.457 -1.546 -2.456 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.929 -0.749 -1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.961 -2.442 -1.165 1.00 0.00 H new ATOM 415 N CYS A 29 10.059 1.807 -1.560 1.00 0.00 N ATOM 416 CA CYS A 29 8.754 2.374 -1.881 1.00 0.00 C ATOM 417 C CYS A 29 8.506 3.655 -1.087 1.00 0.00 C ATOM 418 O CYS A 29 7.643 3.701 -0.210 1.00 0.00 O ATOM 419 CB CYS A 29 7.651 1.350 -1.597 1.00 0.00 C ATOM 420 SG CYS A 29 7.521 0.859 0.154 1.00 0.00 S ATOM 0 HA CYS A 29 8.740 2.625 -2.942 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.695 1.763 -1.919 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.833 0.460 -2.200 1.00 0.00 H new ATOM 425 N LYS A 30 9.271 4.695 -1.402 1.00 0.00 N ATOM 426 CA LYS A 30 9.138 5.977 -0.718 1.00 0.00 C ATOM 427 C LYS A 30 8.125 6.883 -1.418 1.00 0.00 C ATOM 428 O LYS A 30 8.043 8.076 -1.123 1.00 0.00 O ATOM 429 CB LYS A 30 10.498 6.675 -0.639 1.00 0.00 C ATOM 430 CG LYS A 30 10.848 7.168 0.755 1.00 0.00 C ATOM 431 CD LYS A 30 12.341 7.060 1.025 1.00 0.00 C ATOM 432 CE LYS A 30 12.686 5.758 1.733 1.00 0.00 C ATOM 433 NZ LYS A 30 13.861 5.912 2.635 1.00 0.00 N ATOM 0 H LYS A 30 9.989 4.676 -2.126 1.00 0.00 H new ATOM 0 HA LYS A 30 8.773 5.781 0.290 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.271 5.985 -0.976 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.504 7.521 -1.327 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.531 8.205 0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.300 6.586 1.496 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.887 7.120 0.084 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.664 7.904 1.635 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.826 5.420 2.311 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.895 4.986 0.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.064 5.003 3.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.688 6.210 2.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.652 6.630 3.358 1.00 0.00 H new ATOM 447 N ASN A 31 7.354 6.317 -2.344 1.00 0.00 N ATOM 448 CA ASN A 31 6.352 7.085 -3.075 1.00 0.00 C ATOM 449 C ASN A 31 5.310 6.166 -3.702 1.00 0.00 C ATOM 450 O ASN A 31 5.638 5.309 -4.523 1.00 0.00 O ATOM 451 CB ASN A 31 7.021 7.933 -4.159 1.00 0.00 C ATOM 452 CG ASN A 31 7.738 7.088 -5.194 1.00 0.00 C ATOM 453 OD1 ASN A 31 8.657 6.336 -4.869 1.00 0.00 O ATOM 454 ND2 ASN A 31 7.321 7.209 -6.449 1.00 0.00 N ATOM 0 H ASN A 31 7.404 5.332 -2.604 1.00 0.00 H new ATOM 0 HA ASN A 31 5.848 7.743 -2.367 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.267 8.546 -4.653 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.733 8.615 -3.695 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.766 6.666 -7.189 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.555 7.845 -6.673 1.00 0.00 H new ATOM 461 N CYS A 32 4.053 6.350 -3.312 1.00 0.00 N ATOM 462 CA CYS A 32 2.963 5.538 -3.838 1.00 0.00 C ATOM 463 C CYS A 32 2.270 6.244 -4.999 1.00 0.00 C ATOM 464 O CYS A 32 2.186 5.707 -6.104 1.00 0.00 O ATOM 465 CB CYS A 32 1.948 5.228 -2.735 1.00 0.00 C ATOM 466 SG CYS A 32 1.422 3.489 -2.676 1.00 0.00 S ATOM 0 H CYS A 32 3.764 7.055 -2.633 1.00 0.00 H new ATOM 0 HA CYS A 32 3.386 4.603 -4.205 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.381 5.498 -1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.069 5.857 -2.877 1.00 0.00 H new ATOM 0 HG CYS A 32 0.567 3.327 -1.711 1.00 0.00 H new