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= 0 USER MOD Single : A 15 ASN : amide:sc= -0.438 K(o=-0.44,f=-1.8!) USER MOD Single : A 18 SER OG : rot 121:sc= -0.399 USER MOD Single : A 19 SER OG : rot 92:sc= 0.0558 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.899 K(o=0.9,f=-6.9!) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N ILE A 6 -9.959 3.846 -4.493 1.00 0.00 N ATOM 81 CA ILE A 6 -8.538 4.147 -4.615 1.00 0.00 C ATOM 82 C ILE A 6 -7.692 3.007 -4.053 1.00 0.00 C ATOM 83 O ILE A 6 -7.905 2.563 -2.925 1.00 0.00 O ATOM 84 CB ILE A 6 -8.177 5.458 -3.886 1.00 0.00 C ATOM 85 CG1 ILE A 6 -6.707 5.812 -4.119 1.00 0.00 C ATOM 86 CG2 ILE A 6 -8.471 5.338 -2.397 1.00 0.00 C ATOM 87 CD1 ILE A 6 -6.428 6.354 -5.503 1.00 0.00 C ATOM 0 HA ILE A 6 -8.323 4.266 -5.677 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.792 6.261 -4.293 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.398 6.551 -3.379 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.097 4.923 -3.956 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.210 6.272 -1.898 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.531 5.132 -2.251 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.882 4.524 -1.974 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.367 6.583 -5.597 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.706 5.609 -6.248 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.011 7.261 -5.663 1.00 0.00 H new ATOM 99 N LYS A 7 -6.737 2.536 -4.847 1.00 0.00 N ATOM 100 CA LYS A 7 -5.865 1.445 -4.424 1.00 0.00 C ATOM 101 C LYS A 7 -4.401 1.872 -4.438 1.00 0.00 C ATOM 102 O LYS A 7 -3.868 2.270 -5.474 1.00 0.00 O ATOM 103 CB LYS A 7 -6.062 0.228 -5.328 1.00 0.00 C ATOM 104 CG LYS A 7 -5.917 0.538 -6.809 1.00 0.00 C ATOM 105 CD LYS A 7 -7.271 0.669 -7.486 1.00 0.00 C ATOM 106 CE LYS A 7 -7.126 0.984 -8.966 1.00 0.00 C ATOM 107 NZ LYS A 7 -6.937 -0.249 -9.780 1.00 0.00 N ATOM 0 H LYS A 7 -6.547 2.891 -5.784 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.133 1.179 -3.402 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.337 -0.539 -5.054 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.052 -0.191 -5.149 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.355 1.464 -6.935 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.342 -0.252 -7.293 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.831 -0.258 -7.363 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.847 1.456 -7.000 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.012 1.516 -9.313 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.276 1.651 -9.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.842 0.008 -10.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.077 -0.743 -9.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.759 -0.874 -9.659 1.00 0.00 H new ATOM 164 N LYS A 11 1.213 4.287 2.419 1.00 0.00 N ATOM 165 CA LYS A 11 1.607 3.254 3.372 1.00 0.00 C ATOM 166 C LYS A 11 0.389 2.617 4.039 1.00 0.00 C ATOM 167 O LYS A 11 0.513 1.629 4.763 1.00 0.00 O ATOM 168 CB LYS A 11 2.532 3.845 4.437 1.00 0.00 C ATOM 169 CG LYS A 11 3.721 4.597 3.859 1.00 0.00 C ATOM 170 CD LYS A 11 3.825 6.003 4.428 1.00 0.00 C ATOM 171 CE LYS A 11 4.655 6.028 5.701 1.00 0.00 C ATOM 172 NZ LYS A 11 5.546 7.219 5.759 1.00 0.00 N ATOM 0 HA LYS A 11 2.137 2.477 2.821 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.958 4.521 5.071 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.897 3.041 5.077 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.638 4.048 4.073 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.627 4.649 2.774 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.274 6.664 3.687 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.826 6.388 4.636 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.992 6.028 6.567 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.257 5.121 5.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.095 7.199 6.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.196 7.206 4.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.971 8.085 5.729 1.00 0.00 H new ATOM 186 N ASP A 12 -0.790 3.183 3.788 1.00 0.00 N ATOM 187 CA ASP A 12 -2.029 2.667 4.361 1.00 0.00 C ATOM 188 C ASP A 12 -2.631 1.572 3.481 1.00 0.00 C ATOM 189 O ASP A 12 -3.846 1.375 3.471 1.00 0.00 O ATOM 190 CB ASP A 12 -3.038 3.802 4.552 1.00 0.00 C ATOM 191 CG ASP A 12 -3.235 4.161 6.012 1.00 0.00 C ATOM 192 OD1 ASP A 12 -2.442 4.971 6.537 1.00 0.00 O ATOM 193 OD2 ASP A 12 -4.184 3.634 6.631 1.00 0.00 O ATOM 0 H ASP A 12 -0.912 4.000 3.190 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.794 2.231 5.332 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.698 4.682 4.007 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.995 3.510 4.120 1.00 0.00 H new ATOM 198 N CYS A 13 -1.776 0.870 2.737 1.00 0.00 N ATOM 199 CA CYS A 13 -2.224 -0.199 1.851 1.00 0.00 C ATOM 200 C CYS A 13 -1.754 -1.565 2.353 1.00 0.00 C ATOM 201 O CYS A 13 -0.694 -2.046 1.955 1.00 0.00 O ATOM 202 CB CYS A 13 -1.689 0.033 0.436 1.00 0.00 C ATOM 203 SG CYS A 13 -2.395 1.488 -0.404 1.00 0.00 S ATOM 0 H CYS A 13 -0.768 1.025 2.732 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.314 -0.189 1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.606 0.146 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.891 -0.853 -0.166 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.877 1.598 -1.591 1.00 0.00 H new ATOM 208 N PRO A 14 -2.537 -2.211 3.234 1.00 0.00 N ATOM 209 CA PRO A 14 -2.197 -3.525 3.783 1.00 0.00 C ATOM 210 C PRO A 14 -2.403 -4.648 2.769 1.00 0.00 C ATOM 211 O PRO A 14 -2.047 -5.799 3.024 1.00 0.00 O ATOM 212 CB PRO A 14 -3.164 -3.696 4.968 1.00 0.00 C ATOM 213 CG PRO A 14 -3.878 -2.390 5.109 1.00 0.00 C ATOM 214 CD PRO A 14 -3.813 -1.726 3.766 1.00 0.00 C ATOM 0 HA PRO A 14 -1.146 -3.579 4.067 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.868 -4.508 4.783 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.623 -3.945 5.881 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.912 -2.544 5.417 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.407 -1.770 5.872 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.652 -2.011 3.131 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.831 -0.639 3.849 1.00 0.00 H new ATOM 222 N ASN A 15 -2.981 -4.310 1.619 1.00 0.00 N ATOM 223 CA ASN A 15 -3.237 -5.288 0.573 1.00 0.00 C ATOM 224 C ASN A 15 -2.060 -5.348 -0.407 1.00 0.00 C ATOM 225 O ASN A 15 -0.903 -5.252 0.002 1.00 0.00 O ATOM 226 CB ASN A 15 -4.544 -4.942 -0.148 1.00 0.00 C ATOM 227 CG ASN A 15 -5.271 -6.173 -0.651 1.00 0.00 C ATOM 228 OD1 ASN A 15 -5.195 -7.244 -0.048 1.00 0.00 O ATOM 229 ND2 ASN A 15 -5.981 -6.027 -1.764 1.00 0.00 N ATOM 0 H ASN A 15 -3.281 -3.362 1.391 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.341 -6.276 1.022 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.195 -4.391 0.531 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.328 -4.282 -0.988 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.491 -6.821 -2.151 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.016 -5.121 -2.231 1.00 0.00 H new ATOM 236 N VAL A 16 -2.353 -5.510 -1.696 1.00 0.00 N ATOM 237 CA VAL A 16 -1.310 -5.585 -2.711 1.00 0.00 C ATOM 238 C VAL A 16 -0.462 -6.841 -2.527 1.00 0.00 C ATOM 239 O VAL A 16 0.742 -6.832 -2.781 1.00 0.00 O ATOM 240 CB VAL A 16 -0.393 -4.347 -2.675 1.00 0.00 C ATOM 241 CG1 VAL A 16 0.531 -4.329 -3.885 1.00 0.00 C ATOM 242 CG2 VAL A 16 -1.219 -3.072 -2.607 1.00 0.00 C ATOM 0 H VAL A 16 -3.303 -5.591 -2.059 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.811 -5.622 -3.679 1.00 0.00 H new ATOM 0 HB VAL A 16 0.223 -4.401 -1.778 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.170 -3.447 -3.841 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.150 -5.226 -3.884 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.065 -4.300 -4.797 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.554 -2.209 -2.582 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -1.863 -3.009 -3.484 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.832 -3.083 -1.706 1.00 0.00 H new ATOM 252 N ILE A 17 -1.102 -7.917 -2.083 1.00 0.00 N ATOM 253 CA ILE A 17 -0.412 -9.183 -1.864 1.00 0.00 C ATOM 254 C ILE A 17 -0.418 -10.049 -3.122 1.00 0.00 C ATOM 255 O ILE A 17 -0.060 -11.227 -3.076 1.00 0.00 O ATOM 256 CB ILE A 17 -1.049 -9.977 -0.707 1.00 0.00 C ATOM 257 CG1 ILE A 17 -1.239 -9.079 0.517 1.00 0.00 C ATOM 258 CG2 ILE A 17 -0.193 -11.184 -0.357 1.00 0.00 C ATOM 259 CD1 ILE A 17 -2.197 -9.648 1.542 1.00 0.00 C ATOM 0 H ILE A 17 -2.099 -7.938 -1.867 1.00 0.00 H new ATOM 0 HA ILE A 17 0.618 -8.935 -1.606 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.028 -10.331 -1.028 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.271 -8.913 0.989 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.605 -8.106 0.190 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.657 -11.734 0.462 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.107 -11.834 -1.228 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.799 -10.851 -0.054 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.283 -8.959 2.382 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.177 -9.788 1.086 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.822 -10.608 1.897 1.00 0.00 H new ATOM 271 N SER A 18 -0.824 -9.465 -4.245 1.00 0.00 N ATOM 272 CA SER A 18 -0.873 -10.191 -5.508 1.00 0.00 C ATOM 273 C SER A 18 0.516 -10.292 -6.131 1.00 0.00 C ATOM 274 O SER A 18 1.518 -9.970 -5.491 1.00 0.00 O ATOM 275 CB SER A 18 -1.832 -9.502 -6.479 1.00 0.00 C ATOM 276 OG SER A 18 -1.294 -8.278 -6.945 1.00 0.00 O ATOM 0 H SER A 18 -1.123 -8.492 -4.306 1.00 0.00 H new ATOM 0 HA SER A 18 -1.235 -11.199 -5.306 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.033 -10.160 -7.325 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.786 -9.319 -5.984 1.00 0.00 H new ATOM 0 HG SER A 18 -1.218 -8.305 -7.922 1.00 0.00 H new ATOM 282 N SER A 19 0.568 -10.739 -7.380 1.00 0.00 N ATOM 283 CA SER A 19 1.836 -10.882 -8.087 1.00 0.00 C ATOM 284 C SER A 19 2.545 -9.539 -8.208 1.00 0.00 C ATOM 285 O SER A 19 3.773 -9.465 -8.146 1.00 0.00 O ATOM 286 CB SER A 19 1.604 -11.476 -9.478 1.00 0.00 C ATOM 287 OG SER A 19 0.422 -12.257 -9.509 1.00 0.00 O ATOM 0 H SER A 19 -0.252 -11.009 -7.924 1.00 0.00 H new ATOM 0 HA SER A 19 2.470 -11.557 -7.512 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.533 -10.673 -10.212 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.458 -12.092 -9.761 1.00 0.00 H new ATOM 0 HG SER A 19 -0.333 -11.696 -9.783 1.00 0.00 H new ATOM 293 N ILE A 20 1.764 -8.479 -8.384 1.00 0.00 N ATOM 294 CA ILE A 20 2.311 -7.137 -8.516 1.00 0.00 C ATOM 295 C ILE A 20 1.285 -6.092 -8.091 1.00 0.00 C ATOM 296 O ILE A 20 0.087 -6.366 -8.032 1.00 0.00 O ATOM 297 CB ILE A 20 2.761 -6.850 -9.966 1.00 0.00 C ATOM 298 CG1 ILE A 20 3.799 -7.879 -10.412 1.00 0.00 C ATOM 299 CG2 ILE A 20 3.325 -5.440 -10.092 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.331 -7.638 -11.809 1.00 0.00 C ATOM 0 H ILE A 20 0.747 -8.525 -8.438 1.00 0.00 H new ATOM 0 HA ILE A 20 3.181 -7.078 -7.862 1.00 0.00 H new ATOM 0 HB ILE A 20 1.889 -6.926 -10.615 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.632 -7.871 -9.709 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.355 -8.873 -10.368 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.635 -5.263 -11.122 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.560 -4.716 -9.813 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.185 -5.332 -9.431 1.00 0.00 H new ATOM 0 HD11 ILE A 20 5.063 -8.407 -12.057 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.508 -7.676 -12.523 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.805 -6.658 -11.854 1.00 0.00 H new ATOM 312 N CYS A 21 1.778 -4.893 -7.799 1.00 0.00 N ATOM 313 CA CYS A 21 0.935 -3.772 -7.376 1.00 0.00 C ATOM 314 C CYS A 21 -0.389 -3.752 -8.137 1.00 0.00 C ATOM 315 O CYS A 21 -1.428 -3.384 -7.591 1.00 0.00 O ATOM 316 CB CYS A 21 1.668 -2.445 -7.599 1.00 0.00 C ATOM 317 SG CYS A 21 2.570 -1.815 -6.144 1.00 0.00 S ATOM 0 H CYS A 21 2.772 -4.667 -7.848 1.00 0.00 H new ATOM 0 HA CYS A 21 0.722 -3.902 -6.315 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.374 -2.570 -8.420 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.943 -1.694 -7.913 1.00 0.00 H new ATOM 415 N CYS A 29 6.746 -3.244 -9.002 1.00 0.00 N ATOM 416 CA CYS A 29 5.856 -2.492 -8.125 1.00 0.00 C ATOM 417 C CYS A 29 6.646 -1.865 -6.978 1.00 0.00 C ATOM 418 O CYS A 29 6.998 -2.538 -6.008 1.00 0.00 O ATOM 419 CB CYS A 29 4.741 -3.417 -7.606 1.00 0.00 C ATOM 420 SG CYS A 29 4.147 -3.076 -5.910 1.00 0.00 S ATOM 0 HA CYS A 29 5.393 -1.680 -8.685 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.893 -3.350 -8.288 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.101 -4.445 -7.645 1.00 0.00 H new ATOM 425 N LYS A 30 6.930 -0.573 -7.105 1.00 0.00 N ATOM 426 CA LYS A 30 7.688 0.153 -6.091 1.00 0.00 C ATOM 427 C LYS A 30 6.969 0.140 -4.744 1.00 0.00 C ATOM 428 O LYS A 30 7.600 0.262 -3.694 1.00 0.00 O ATOM 429 CB LYS A 30 7.926 1.595 -6.542 1.00 0.00 C ATOM 430 CG LYS A 30 9.353 2.074 -6.326 1.00 0.00 C ATOM 431 CD LYS A 30 9.393 3.531 -5.896 1.00 0.00 C ATOM 432 CE LYS A 30 10.735 3.892 -5.277 1.00 0.00 C ATOM 433 NZ LYS A 30 10.591 4.891 -4.183 1.00 0.00 N ATOM 0 H LYS A 30 6.646 -0.005 -7.903 1.00 0.00 H new ATOM 0 HA LYS A 30 8.648 -0.349 -5.967 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.679 1.681 -7.600 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.245 2.253 -6.001 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.834 1.457 -5.568 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.923 1.950 -7.247 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.204 4.171 -6.758 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.596 3.721 -5.177 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.208 2.991 -4.886 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.395 4.290 -6.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.528 5.110 -3.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.163 5.760 -4.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.982 4.502 -3.435 1.00 0.00 H new ATOM 447 N ASN A 31 5.649 -0.001 -4.779 1.00 0.00 N ATOM 448 CA ASN A 31 4.853 -0.023 -3.555 1.00 0.00 C ATOM 449 C ASN A 31 4.955 1.310 -2.822 1.00 0.00 C ATOM 450 O ASN A 31 5.648 2.224 -3.268 1.00 0.00 O ATOM 451 CB ASN A 31 5.314 -1.159 -2.640 1.00 0.00 C ATOM 452 CG ASN A 31 4.170 -1.769 -1.854 1.00 0.00 C ATOM 453 OD1 ASN A 31 3.341 -1.057 -1.288 1.00 0.00 O ATOM 454 ND2 ASN A 31 4.121 -3.096 -1.815 1.00 0.00 N ATOM 0 H ASN A 31 5.108 -0.102 -5.638 1.00 0.00 H new ATOM 0 HA ASN A 31 3.811 -0.190 -3.829 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.793 -1.933 -3.240 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.066 -0.781 -1.947 1.00 0.00 H new ATOM 0 HD21 ASN A 31 3.375 -3.564 -1.301 1.00 0.00 H new ATOM 0 HD22 ASN A 31 4.830 -3.647 -2.299 1.00 0.00 H new ATOM 461 N CYS A 32 4.260 1.412 -1.695 1.00 0.00 N ATOM 462 CA CYS A 32 4.270 2.633 -0.900 1.00 0.00 C ATOM 463 C CYS A 32 5.137 2.464 0.345 1.00 0.00 C ATOM 464 O CYS A 32 4.834 3.013 1.404 1.00 0.00 O ATOM 465 CB CYS A 32 2.844 3.010 -0.497 1.00 0.00 C ATOM 466 SG CYS A 32 2.009 4.125 -1.676 1.00 0.00 S ATOM 0 H CYS A 32 3.683 0.664 -1.312 1.00 0.00 H new ATOM 0 HA CYS A 32 4.693 3.433 -1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.254 2.099 -0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.868 3.487 0.483 1.00 0.00 H new ATOM 0 HG CYS A 32 0.808 4.385 -1.251 1.00 0.00 H new