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 13 CYS SG : rot 98:sc= 1.42 USER MOD Set 1.2: A 32 CYS SG : rot 124:sc= 1.3 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= -1.94 X(o=-1.9,f=-1.7) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 65:sc= 0.109 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.0104 K(o=0.01,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 80 N ILE A 6 -8.314 0.461 -3.284 1.00 0.00 N ATOM 81 CA ILE A 6 -8.023 1.868 -3.003 1.00 0.00 C ATOM 82 C ILE A 6 -7.002 2.457 -3.978 1.00 0.00 C ATOM 83 O ILE A 6 -6.925 3.674 -4.143 1.00 0.00 O ATOM 84 CB ILE A 6 -7.517 2.056 -1.560 1.00 0.00 C ATOM 85 CG1 ILE A 6 -7.369 3.543 -1.236 1.00 0.00 C ATOM 86 CG2 ILE A 6 -6.198 1.325 -1.353 1.00 0.00 C ATOM 87 CD1 ILE A 6 -7.696 3.885 0.202 1.00 0.00 C ATOM 0 HA ILE A 6 -8.964 2.404 -3.130 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.252 1.627 -0.879 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.346 3.853 -1.451 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.021 4.117 -1.895 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.858 1.471 -0.328 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.339 0.261 -1.541 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.451 1.720 -2.042 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.569 4.956 0.359 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.728 3.606 0.417 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.027 3.339 0.867 1.00 0.00 H new ATOM 99 N LYS A 7 -6.233 1.585 -4.624 1.00 0.00 N ATOM 100 CA LYS A 7 -5.222 1.998 -5.594 1.00 0.00 C ATOM 101 C LYS A 7 -3.919 2.399 -4.904 1.00 0.00 C ATOM 102 O LYS A 7 -3.228 3.315 -5.349 1.00 0.00 O ATOM 103 CB LYS A 7 -5.734 3.147 -6.471 1.00 0.00 C ATOM 104 CG LYS A 7 -5.537 2.905 -7.959 1.00 0.00 C ATOM 105 CD LYS A 7 -4.445 3.795 -8.533 1.00 0.00 C ATOM 106 CE LYS A 7 -5.029 4.978 -9.289 1.00 0.00 C ATOM 107 NZ LYS A 7 -5.129 6.192 -8.432 1.00 0.00 N ATOM 0 H LYS A 7 -6.292 0.575 -4.491 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.018 1.140 -6.234 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.795 3.301 -6.273 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.221 4.066 -6.189 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.280 1.859 -8.127 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.473 3.092 -8.485 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.808 4.157 -7.726 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.813 3.211 -9.202 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.407 5.197 -10.157 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.018 4.716 -9.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.532 6.975 -8.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.743 5.992 -7.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.182 6.458 -8.095 1.00 0.00 H new ATOM 164 N LYS A 11 1.266 4.412 2.495 1.00 0.00 N ATOM 165 CA LYS A 11 1.705 3.524 3.565 1.00 0.00 C ATOM 166 C LYS A 11 0.532 2.740 4.150 1.00 0.00 C ATOM 167 O LYS A 11 0.726 1.722 4.814 1.00 0.00 O ATOM 168 CB LYS A 11 2.397 4.326 4.667 1.00 0.00 C ATOM 169 CG LYS A 11 3.745 4.892 4.252 1.00 0.00 C ATOM 170 CD LYS A 11 4.733 4.883 5.407 1.00 0.00 C ATOM 171 CE LYS A 11 6.080 5.452 4.991 1.00 0.00 C ATOM 172 NZ LYS A 11 6.767 6.136 6.121 1.00 0.00 N ATOM 0 HA LYS A 11 2.412 2.812 3.140 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.746 5.146 4.972 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.534 3.687 5.539 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.147 4.308 3.424 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.616 5.912 3.890 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.331 5.466 6.236 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.863 3.863 5.768 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.713 4.648 4.614 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.939 6.157 4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.681 6.510 5.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.175 6.919 6.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.925 5.457 6.893 1.00 0.00 H new ATOM 186 N ASP A 12 -0.686 3.221 3.905 1.00 0.00 N ATOM 187 CA ASP A 12 -1.882 2.560 4.415 1.00 0.00 C ATOM 188 C ASP A 12 -2.460 1.584 3.392 1.00 0.00 C ATOM 189 O ASP A 12 -3.613 1.169 3.502 1.00 0.00 O ATOM 190 CB ASP A 12 -2.938 3.599 4.797 1.00 0.00 C ATOM 191 CG ASP A 12 -2.859 3.994 6.258 1.00 0.00 C ATOM 192 OD1 ASP A 12 -1.799 3.766 6.878 1.00 0.00 O ATOM 193 OD2 ASP A 12 -3.857 4.531 6.783 1.00 0.00 O ATOM 0 H ASP A 12 -0.868 4.063 3.359 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.596 1.992 5.301 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.812 4.486 4.176 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.930 3.200 4.585 1.00 0.00 H new ATOM 198 N CYS A 13 -1.654 1.214 2.397 1.00 0.00 N ATOM 199 CA CYS A 13 -2.094 0.282 1.363 1.00 0.00 C ATOM 200 C CYS A 13 -2.588 -1.022 1.983 1.00 0.00 C ATOM 201 O CYS A 13 -1.793 -1.807 2.501 1.00 0.00 O ATOM 202 CB CYS A 13 -0.949 -0.021 0.400 1.00 0.00 C ATOM 203 SG CYS A 13 -0.715 1.228 -0.908 1.00 0.00 S ATOM 0 H CYS A 13 -0.696 1.545 2.286 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.914 0.749 0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.024 -0.110 0.970 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.130 -0.989 -0.067 1.00 0.00 H new ATOM 0 HG CYS A 13 0.238 2.043 -0.565 1.00 0.00 H new ATOM 208 N PRO A 14 -3.906 -1.277 1.943 1.00 0.00 N ATOM 209 CA PRO A 14 -4.481 -2.498 2.511 1.00 0.00 C ATOM 210 C PRO A 14 -3.972 -3.758 1.817 1.00 0.00 C ATOM 211 O PRO A 14 -4.106 -4.863 2.341 1.00 0.00 O ATOM 212 CB PRO A 14 -5.991 -2.336 2.288 1.00 0.00 C ATOM 213 CG PRO A 14 -6.195 -0.884 2.016 1.00 0.00 C ATOM 214 CD PRO A 14 -4.935 -0.407 1.354 1.00 0.00 C ATOM 0 HA PRO A 14 -4.208 -2.619 3.559 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.332 -2.945 1.451 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.555 -2.655 3.165 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.059 -0.725 1.371 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.382 -0.336 2.940 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.982 -0.514 0.270 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.742 0.645 1.563 1.00 0.00 H new ATOM 222 N ASN A 15 -3.382 -3.580 0.640 1.00 0.00 N ATOM 223 CA ASN A 15 -2.845 -4.694 -0.128 1.00 0.00 C ATOM 224 C ASN A 15 -2.197 -4.192 -1.409 1.00 0.00 C ATOM 225 O ASN A 15 -2.723 -3.306 -2.082 1.00 0.00 O ATOM 226 CB ASN A 15 -3.943 -5.701 -0.470 1.00 0.00 C ATOM 227 CG ASN A 15 -3.993 -6.859 0.509 1.00 0.00 C ATOM 228 OD1 ASN A 15 -5.050 -7.186 1.048 1.00 0.00 O ATOM 229 ND2 ASN A 15 -2.846 -7.485 0.743 1.00 0.00 N ATOM 0 H ASN A 15 -3.264 -2.669 0.196 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.093 -5.191 0.485 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.908 -5.194 -0.478 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.778 -6.087 -1.476 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -2.817 -8.271 1.392 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.993 -7.180 0.274 1.00 0.00 H new ATOM 236 N VAL A 16 -1.049 -4.763 -1.740 1.00 0.00 N ATOM 237 CA VAL A 16 -0.320 -4.375 -2.938 1.00 0.00 C ATOM 238 C VAL A 16 0.296 -5.592 -3.624 1.00 0.00 C ATOM 239 O VAL A 16 1.507 -5.650 -3.846 1.00 0.00 O ATOM 240 CB VAL A 16 0.787 -3.359 -2.600 1.00 0.00 C ATOM 241 CG1 VAL A 16 1.748 -3.952 -1.582 1.00 0.00 C ATOM 242 CG2 VAL A 16 1.522 -2.917 -3.857 1.00 0.00 C ATOM 0 H VAL A 16 -0.601 -5.499 -1.194 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.033 -3.911 -3.619 1.00 0.00 H new ATOM 0 HB VAL A 16 0.325 -2.474 -2.162 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.527 -3.225 -1.350 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.204 -4.204 -0.672 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.203 -4.853 -1.993 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.299 -2.200 -3.591 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.977 -3.784 -4.336 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.817 -2.450 -4.545 1.00 0.00 H new ATOM 252 N ILE A 17 -0.546 -6.563 -3.963 1.00 0.00 N ATOM 253 CA ILE A 17 -0.087 -7.776 -4.627 1.00 0.00 C ATOM 254 C ILE A 17 0.873 -8.564 -3.741 1.00 0.00 C ATOM 255 O ILE A 17 1.673 -7.985 -3.006 1.00 0.00 O ATOM 256 CB ILE A 17 0.615 -7.451 -5.960 1.00 0.00 C ATOM 257 CG1 ILE A 17 -0.245 -6.502 -6.799 1.00 0.00 C ATOM 258 CG2 ILE A 17 0.911 -8.731 -6.729 1.00 0.00 C ATOM 259 CD1 ILE A 17 0.456 -5.208 -7.155 1.00 0.00 C ATOM 0 H ILE A 17 -1.550 -6.533 -3.788 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.972 -8.382 -4.824 1.00 0.00 H new ATOM 0 HB ILE A 17 1.561 -6.954 -5.744 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.542 -7.009 -7.717 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.159 -6.272 -6.251 1.00 0.00 H new ATOM 0 HG21 ILE A 17 1.407 -8.485 -7.668 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.561 -9.372 -6.133 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.022 -9.254 -6.938 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.212 -4.584 -7.750 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.729 -4.679 -6.242 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.355 -5.428 -7.730 1.00 0.00 H new ATOM 271 N SER A 18 0.787 -9.890 -3.816 1.00 0.00 N ATOM 272 CA SER A 18 1.648 -10.758 -3.023 1.00 0.00 C ATOM 273 C SER A 18 2.976 -10.999 -3.734 1.00 0.00 C ATOM 274 O SER A 18 4.037 -10.980 -3.111 1.00 0.00 O ATOM 275 CB SER A 18 0.952 -12.093 -2.750 1.00 0.00 C ATOM 276 OG SER A 18 1.193 -12.535 -1.426 1.00 0.00 O ATOM 0 H SER A 18 0.129 -10.385 -4.418 1.00 0.00 H new ATOM 0 HA SER A 18 1.848 -10.262 -2.073 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.121 -11.986 -2.911 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.307 -12.843 -3.457 1.00 0.00 H new ATOM 0 HG SER A 18 0.736 -13.389 -1.278 1.00 0.00 H new ATOM 282 N SER A 19 2.908 -11.220 -5.043 1.00 0.00 N ATOM 283 CA SER A 19 4.103 -11.459 -5.841 1.00 0.00 C ATOM 284 C SER A 19 4.847 -10.155 -6.091 1.00 0.00 C ATOM 285 O SER A 19 4.895 -9.654 -7.214 1.00 0.00 O ATOM 286 CB SER A 19 3.738 -12.115 -7.170 1.00 0.00 C ATOM 287 OG SER A 19 2.371 -11.912 -7.483 1.00 0.00 O ATOM 0 H SER A 19 2.037 -11.238 -5.573 1.00 0.00 H new ATOM 0 HA SER A 19 4.754 -12.134 -5.285 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.361 -11.704 -7.965 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.948 -13.183 -7.121 1.00 0.00 H new ATOM 0 HG SER A 19 2.207 -10.957 -7.628 1.00 0.00 H new ATOM 293 N ILE A 20 5.422 -9.615 -5.030 1.00 0.00 N ATOM 294 CA ILE A 20 6.165 -8.370 -5.106 1.00 0.00 C ATOM 295 C ILE A 20 5.241 -7.208 -5.434 1.00 0.00 C ATOM 296 O ILE A 20 4.156 -7.395 -5.985 1.00 0.00 O ATOM 297 CB ILE A 20 7.274 -8.439 -6.170 1.00 0.00 C ATOM 298 CG1 ILE A 20 8.041 -9.753 -6.065 1.00 0.00 C ATOM 299 CG2 ILE A 20 8.227 -7.261 -6.033 1.00 0.00 C ATOM 300 CD1 ILE A 20 8.818 -10.088 -7.319 1.00 0.00 C ATOM 0 H ILE A 20 5.387 -10.025 -4.097 1.00 0.00 H new ATOM 0 HA ILE A 20 6.621 -8.212 -4.129 1.00 0.00 H new ATOM 0 HB ILE A 20 6.803 -8.390 -7.152 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.730 -9.699 -5.222 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.340 -10.560 -5.853 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.003 -7.330 -6.795 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.675 -6.330 -6.161 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.687 -7.278 -5.045 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.342 -11.034 -7.181 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.131 -10.173 -8.161 1.00 0.00 H new ATOM 0 HD13 ILE A 20 9.542 -9.298 -7.520 1.00 0.00 H new ATOM 312 N CYS A 21 5.683 -6.010 -5.093 1.00 0.00 N ATOM 313 CA CYS A 21 4.902 -4.803 -5.348 1.00 0.00 C ATOM 314 C CYS A 21 5.069 -4.325 -6.792 1.00 0.00 C ATOM 315 O CYS A 21 4.545 -3.276 -7.168 1.00 0.00 O ATOM 316 CB CYS A 21 5.305 -3.686 -4.381 1.00 0.00 C ATOM 317 SG CYS A 21 5.709 -4.260 -2.699 1.00 0.00 S ATOM 0 H CYS A 21 6.580 -5.843 -4.638 1.00 0.00 H new ATOM 0 HA CYS A 21 3.853 -5.052 -5.189 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.168 -3.161 -4.790 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.492 -2.963 -4.320 1.00 0.00 H new ATOM 415 N CYS A 29 10.826 -4.625 -4.227 1.00 0.00 N ATOM 416 CA CYS A 29 9.682 -3.797 -4.589 1.00 0.00 C ATOM 417 C CYS A 29 9.797 -2.402 -3.981 1.00 0.00 C ATOM 418 O CYS A 29 10.231 -2.243 -2.840 1.00 0.00 O ATOM 419 CB CYS A 29 8.367 -4.470 -4.164 1.00 0.00 C ATOM 420 SG CYS A 29 7.706 -3.937 -2.544 1.00 0.00 S ATOM 0 HA CYS A 29 9.677 -3.689 -5.674 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.614 -4.274 -4.928 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.522 -5.549 -4.138 1.00 0.00 H new ATOM 425 N LYS A 30 9.399 -1.394 -4.749 1.00 0.00 N ATOM 426 CA LYS A 30 9.451 -0.013 -4.284 1.00 0.00 C ATOM 427 C LYS A 30 8.420 0.225 -3.184 1.00 0.00 C ATOM 428 O LYS A 30 8.637 1.027 -2.276 1.00 0.00 O ATOM 429 CB LYS A 30 9.209 0.951 -5.448 1.00 0.00 C ATOM 430 CG LYS A 30 10.195 2.107 -5.496 1.00 0.00 C ATOM 431 CD LYS A 30 9.484 3.451 -5.511 1.00 0.00 C ATOM 432 CE LYS A 30 10.157 4.428 -6.464 1.00 0.00 C ATOM 433 NZ LYS A 30 9.567 5.792 -6.370 1.00 0.00 N ATOM 0 H LYS A 30 9.037 -1.507 -5.696 1.00 0.00 H new ATOM 0 HA LYS A 30 10.444 0.171 -3.874 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.265 0.397 -6.385 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.197 1.350 -5.374 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.858 2.056 -4.633 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.820 2.016 -6.384 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.444 3.310 -5.807 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.475 3.870 -4.505 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.223 4.477 -6.240 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.062 4.061 -7.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.053 6.427 -7.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.556 5.750 -6.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.680 6.153 -5.401 1.00 0.00 H new ATOM 447 N ASN A 31 7.299 -0.483 -3.276 1.00 0.00 N ATOM 448 CA ASN A 31 6.225 -0.359 -2.294 1.00 0.00 C ATOM 449 C ASN A 31 5.799 1.096 -2.122 1.00 0.00 C ATOM 450 O ASN A 31 6.389 2.000 -2.713 1.00 0.00 O ATOM 451 CB ASN A 31 6.667 -0.935 -0.947 1.00 0.00 C ATOM 452 CG ASN A 31 5.562 -1.715 -0.262 1.00 0.00 C ATOM 453 OD1 ASN A 31 4.391 -1.606 -0.627 1.00 0.00 O ATOM 454 ND2 ASN A 31 5.929 -2.507 0.740 1.00 0.00 N ATOM 0 H ASN A 31 7.109 -1.151 -4.023 1.00 0.00 H new ATOM 0 HA ASN A 31 5.369 -0.925 -2.662 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.528 -1.586 -1.098 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.992 -0.123 -0.297 1.00 0.00 H new ATOM 0 HD21 ASN A 31 5.229 -3.055 1.240 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.911 -2.567 1.009 1.00 0.00 H new ATOM 461 N CYS A 32 4.771 1.311 -1.310 1.00 0.00 N ATOM 462 CA CYS A 32 4.265 2.655 -1.058 1.00 0.00 C ATOM 463 C CYS A 32 5.116 3.367 -0.011 1.00 0.00 C ATOM 464 O CYS A 32 5.379 4.564 -0.118 1.00 0.00 O ATOM 465 CB CYS A 32 2.806 2.597 -0.598 1.00 0.00 C ATOM 466 SG CYS A 32 1.642 3.463 -1.706 1.00 0.00 S ATOM 0 H CYS A 32 4.271 0.572 -0.815 1.00 0.00 H new ATOM 0 HA CYS A 32 4.320 3.219 -1.989 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.503 1.553 -0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.733 3.031 0.399 1.00 0.00 H new ATOM 0 HG CYS A 32 0.715 2.638 -2.092 1.00 0.00 H new