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= -0.0681 USER MOD Single : A 15 ASN : amide:sc=-0.00467 K(o=-0.0047,f=-0.76) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 41:sc= 0.447 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -1.23 K(o=-1.2,f=-2.4!) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N ILE A 6 -8.322 -0.198 0.015 1.00 0.00 N ATOM 81 CA ILE A 6 -7.478 0.763 -0.687 1.00 0.00 C ATOM 82 C ILE A 6 -6.804 0.121 -1.896 1.00 0.00 C ATOM 83 O ILE A 6 -6.707 -1.103 -1.987 1.00 0.00 O ATOM 84 CB ILE A 6 -6.395 1.344 0.243 1.00 0.00 C ATOM 85 CG1 ILE A 6 -6.998 1.721 1.601 1.00 0.00 C ATOM 86 CG2 ILE A 6 -5.735 2.552 -0.405 1.00 0.00 C ATOM 87 CD1 ILE A 6 -6.470 0.886 2.748 1.00 0.00 C ATOM 0 HA ILE A 6 -8.129 1.570 -1.023 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.634 0.582 0.408 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.792 2.772 1.802 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.081 1.612 1.551 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.972 2.952 0.263 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.273 2.253 -1.346 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.487 3.318 -0.597 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.939 1.207 3.678 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.700 -0.164 2.569 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.390 1.013 2.824 1.00 0.00 H new ATOM 99 N LYS A 7 -6.342 0.953 -2.824 1.00 0.00 N ATOM 100 CA LYS A 7 -5.680 0.463 -4.028 1.00 0.00 C ATOM 101 C LYS A 7 -4.173 0.701 -3.964 1.00 0.00 C ATOM 102 O LYS A 7 -3.387 -0.110 -4.455 1.00 0.00 O ATOM 103 CB LYS A 7 -6.264 1.141 -5.271 1.00 0.00 C ATOM 104 CG LYS A 7 -6.310 2.658 -5.175 1.00 0.00 C ATOM 105 CD LYS A 7 -7.740 3.175 -5.158 1.00 0.00 C ATOM 106 CE LYS A 7 -7.784 4.696 -5.137 1.00 0.00 C ATOM 107 NZ LYS A 7 -8.702 5.210 -4.083 1.00 0.00 N ATOM 0 H LYS A 7 -6.414 1.969 -2.766 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.854 -0.611 -4.092 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.671 0.859 -6.141 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.274 0.766 -5.438 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.795 2.982 -4.271 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.775 3.093 -6.019 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.271 2.807 -6.036 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.259 2.783 -4.283 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.781 5.086 -4.966 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.107 5.063 -6.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.704 6.250 -4.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.665 4.859 -4.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.379 4.881 -3.151 1.00 0.00 H new ATOM 164 N LYS A 11 1.204 4.178 2.410 1.00 0.00 N ATOM 165 CA LYS A 11 1.591 3.118 3.336 1.00 0.00 C ATOM 166 C LYS A 11 0.368 2.459 3.969 1.00 0.00 C ATOM 167 O LYS A 11 0.451 1.338 4.472 1.00 0.00 O ATOM 168 CB LYS A 11 2.503 3.679 4.429 1.00 0.00 C ATOM 169 CG LYS A 11 1.866 4.800 5.235 1.00 0.00 C ATOM 170 CD LYS A 11 2.514 4.940 6.605 1.00 0.00 C ATOM 171 CE LYS A 11 3.215 6.282 6.758 1.00 0.00 C ATOM 172 NZ LYS A 11 4.113 6.307 7.945 1.00 0.00 N ATOM 0 HA LYS A 11 2.130 2.360 2.769 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.786 2.872 5.105 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.421 4.048 3.971 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.959 5.739 4.690 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.800 4.604 5.354 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.755 4.835 7.380 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.233 4.134 6.752 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.795 6.493 5.860 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.470 7.072 6.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.571 7.238 8.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.556 6.131 8.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.840 5.570 7.846 1.00 0.00 H new ATOM 186 N ASP A 12 -0.763 3.156 3.946 1.00 0.00 N ATOM 187 CA ASP A 12 -1.994 2.628 4.522 1.00 0.00 C ATOM 188 C ASP A 12 -2.419 1.339 3.820 1.00 0.00 C ATOM 189 O ASP A 12 -3.198 0.555 4.362 1.00 0.00 O ATOM 190 CB ASP A 12 -3.113 3.668 4.429 1.00 0.00 C ATOM 191 CG ASP A 12 -3.876 3.813 5.730 1.00 0.00 C ATOM 192 OD1 ASP A 12 -3.901 2.843 6.516 1.00 0.00 O ATOM 193 OD2 ASP A 12 -4.450 4.899 5.964 1.00 0.00 O ATOM 0 H ASP A 12 -0.853 4.086 3.536 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.805 2.401 5.571 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.687 4.632 4.151 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.804 3.384 3.635 1.00 0.00 H new ATOM 198 N CYS A 13 -1.902 1.126 2.613 1.00 0.00 N ATOM 199 CA CYS A 13 -2.230 -0.067 1.841 1.00 0.00 C ATOM 200 C CYS A 13 -1.603 -1.311 2.467 1.00 0.00 C ATOM 201 O CYS A 13 -0.516 -1.245 3.041 1.00 0.00 O ATOM 202 CB CYS A 13 -1.745 0.088 0.400 1.00 0.00 C ATOM 203 SG CYS A 13 -2.470 1.510 -0.481 1.00 0.00 S ATOM 0 H CYS A 13 -1.255 1.764 2.149 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.313 -0.186 1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.660 0.191 0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.978 -0.824 -0.150 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.997 1.558 -1.691 1.00 0.00 H new ATOM 208 N PRO A 14 -2.281 -2.468 2.362 1.00 0.00 N ATOM 209 CA PRO A 14 -1.781 -3.729 2.919 1.00 0.00 C ATOM 210 C PRO A 14 -0.394 -4.078 2.405 1.00 0.00 C ATOM 211 O PRO A 14 0.561 -4.195 3.172 1.00 0.00 O ATOM 212 CB PRO A 14 -2.803 -4.767 2.444 1.00 0.00 C ATOM 213 CG PRO A 14 -4.042 -3.987 2.169 1.00 0.00 C ATOM 214 CD PRO A 14 -3.583 -2.638 1.691 1.00 0.00 C ATOM 0 HA PRO A 14 -1.680 -3.679 4.003 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.455 -5.284 1.550 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.976 -5.528 3.205 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.655 -4.481 1.415 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.653 -3.896 3.067 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.484 -2.608 0.606 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.285 -1.852 1.969 1.00 0.00 H new ATOM 222 N ASN A 15 -0.300 -4.245 1.098 1.00 0.00 N ATOM 223 CA ASN A 15 0.963 -4.584 0.452 1.00 0.00 C ATOM 224 C ASN A 15 0.872 -4.403 -1.061 1.00 0.00 C ATOM 225 O ASN A 15 1.815 -3.930 -1.694 1.00 0.00 O ATOM 226 CB ASN A 15 1.358 -6.024 0.781 1.00 0.00 C ATOM 227 CG ASN A 15 2.844 -6.271 0.609 1.00 0.00 C ATOM 228 OD1 ASN A 15 3.554 -5.462 0.011 1.00 0.00 O ATOM 229 ND2 ASN A 15 3.322 -7.394 1.132 1.00 0.00 N ATOM 0 H ASN A 15 -1.087 -4.151 0.456 1.00 0.00 H new ATOM 0 HA ASN A 15 1.727 -3.907 0.834 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.072 -6.251 1.808 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.802 -6.706 0.137 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.314 -7.615 1.046 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.697 -8.036 1.619 1.00 0.00 H new ATOM 236 N VAL A 16 -0.270 -4.787 -1.632 1.00 0.00 N ATOM 237 CA VAL A 16 -0.498 -4.673 -3.072 1.00 0.00 C ATOM 238 C VAL A 16 0.719 -5.140 -3.873 1.00 0.00 C ATOM 239 O VAL A 16 1.287 -4.383 -4.661 1.00 0.00 O ATOM 240 CB VAL A 16 -0.864 -3.226 -3.473 1.00 0.00 C ATOM 241 CG1 VAL A 16 0.228 -2.251 -3.059 1.00 0.00 C ATOM 242 CG2 VAL A 16 -1.133 -3.133 -4.968 1.00 0.00 C ATOM 0 H VAL A 16 -1.056 -5.182 -1.115 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.339 -5.324 -3.309 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.777 -2.951 -2.944 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.056 -1.241 -3.353 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.360 -2.290 -1.978 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.163 -2.523 -3.549 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.389 -2.106 -5.228 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.242 -3.436 -5.518 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.962 -3.791 -5.230 1.00 0.00 H new ATOM 252 N ILE A 17 1.109 -6.394 -3.663 1.00 0.00 N ATOM 253 CA ILE A 17 2.250 -6.975 -4.356 1.00 0.00 C ATOM 254 C ILE A 17 3.556 -6.341 -3.898 1.00 0.00 C ATOM 255 O ILE A 17 3.578 -5.219 -3.394 1.00 0.00 O ATOM 256 CB ILE A 17 2.126 -6.833 -5.889 1.00 0.00 C ATOM 257 CG1 ILE A 17 0.833 -7.480 -6.389 1.00 0.00 C ATOM 258 CG2 ILE A 17 3.329 -7.457 -6.584 1.00 0.00 C ATOM 259 CD1 ILE A 17 0.522 -8.815 -5.744 1.00 0.00 C ATOM 0 H ILE A 17 0.646 -7.030 -3.013 1.00 0.00 H new ATOM 0 HA ILE A 17 2.257 -8.035 -4.104 1.00 0.00 H new ATOM 0 HB ILE A 17 2.097 -5.770 -6.130 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.003 -6.798 -6.206 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.901 -7.617 -7.468 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.223 -7.347 -7.663 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.239 -6.956 -6.256 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.387 -8.516 -6.331 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.409 -9.208 -6.152 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.332 -9.515 -5.949 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.420 -8.684 -4.667 1.00 0.00 H new ATOM 271 N SER A 18 4.639 -7.079 -4.083 1.00 0.00 N ATOM 272 CA SER A 18 5.965 -6.611 -3.698 1.00 0.00 C ATOM 273 C SER A 18 6.746 -6.128 -4.916 1.00 0.00 C ATOM 274 O SER A 18 7.941 -6.390 -5.045 1.00 0.00 O ATOM 275 CB SER A 18 6.736 -7.727 -2.991 1.00 0.00 C ATOM 276 OG SER A 18 6.909 -8.847 -3.842 1.00 0.00 O ATOM 0 H SER A 18 4.627 -8.010 -4.500 1.00 0.00 H new ATOM 0 HA SER A 18 5.843 -5.773 -3.012 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.710 -7.355 -2.672 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.200 -8.030 -2.091 1.00 0.00 H new ATOM 0 HG SER A 18 7.406 -9.545 -3.367 1.00 0.00 H new ATOM 282 N SER A 19 6.060 -5.420 -5.808 1.00 0.00 N ATOM 283 CA SER A 19 6.687 -4.898 -7.016 1.00 0.00 C ATOM 284 C SER A 19 5.702 -4.044 -7.810 1.00 0.00 C ATOM 285 O SER A 19 5.028 -4.535 -8.715 1.00 0.00 O ATOM 286 CB SER A 19 7.203 -6.046 -7.887 1.00 0.00 C ATOM 287 OG SER A 19 6.174 -6.981 -8.160 1.00 0.00 O ATOM 0 H SER A 19 5.069 -5.195 -5.716 1.00 0.00 H new ATOM 0 HA SER A 19 7.529 -4.272 -6.719 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.595 -5.649 -8.823 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.029 -6.547 -7.382 1.00 0.00 H new ATOM 0 HG SER A 19 5.340 -6.503 -8.350 1.00 0.00 H new ATOM 293 N ILE A 20 5.624 -2.765 -7.460 1.00 0.00 N ATOM 294 CA ILE A 20 4.724 -1.840 -8.134 1.00 0.00 C ATOM 295 C ILE A 20 3.269 -2.253 -7.936 1.00 0.00 C ATOM 296 O ILE A 20 2.964 -3.425 -7.716 1.00 0.00 O ATOM 297 CB ILE A 20 5.039 -1.740 -9.646 1.00 0.00 C ATOM 298 CG1 ILE A 20 6.305 -0.903 -9.858 1.00 0.00 C ATOM 299 CG2 ILE A 20 3.860 -1.144 -10.412 1.00 0.00 C ATOM 300 CD1 ILE A 20 6.525 -0.469 -11.293 1.00 0.00 C ATOM 0 H ILE A 20 6.175 -2.345 -6.711 1.00 0.00 H new ATOM 0 HA ILE A 20 4.878 -0.858 -7.686 1.00 0.00 H new ATOM 0 HB ILE A 20 5.211 -2.744 -10.034 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.252 -0.017 -9.225 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.169 -1.480 -9.527 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.107 -1.085 -11.472 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.982 -1.777 -10.279 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.647 -0.145 -10.033 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.441 0.118 -11.359 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.612 -1.349 -11.930 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.681 0.136 -11.624 1.00 0.00 H new ATOM 312 N CYS A 21 2.377 -1.274 -8.016 1.00 0.00 N ATOM 313 CA CYS A 21 0.950 -1.513 -7.848 1.00 0.00 C ATOM 314 C CYS A 21 0.412 -2.382 -8.975 1.00 0.00 C ATOM 315 O CYS A 21 -0.202 -3.423 -8.738 1.00 0.00 O ATOM 316 CB CYS A 21 0.189 -0.187 -7.804 1.00 0.00 C ATOM 317 SG CYS A 21 0.496 0.801 -6.303 1.00 0.00 S ATOM 0 H CYS A 21 2.620 -0.300 -8.198 1.00 0.00 H new ATOM 0 HA CYS A 21 0.803 -2.038 -6.904 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.462 0.405 -8.677 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.879 -0.391 -7.879 1.00 0.00 H new ATOM 415 N CYS A 29 2.890 3.721 -10.191 1.00 0.00 N ATOM 416 CA CYS A 29 3.080 3.358 -8.790 1.00 0.00 C ATOM 417 C CYS A 29 4.542 3.034 -8.501 1.00 0.00 C ATOM 418 O CYS A 29 5.105 2.096 -9.064 1.00 0.00 O ATOM 419 CB CYS A 29 2.203 2.159 -8.421 1.00 0.00 C ATOM 420 SG CYS A 29 2.284 1.698 -6.660 1.00 0.00 S ATOM 0 HA CYS A 29 2.787 4.215 -8.183 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.169 2.385 -8.680 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.503 1.303 -9.025 1.00 0.00 H new ATOM 425 N LYS A 30 5.151 3.815 -7.615 1.00 0.00 N ATOM 426 CA LYS A 30 6.548 3.608 -7.248 1.00 0.00 C ATOM 427 C LYS A 30 6.654 2.771 -5.981 1.00 0.00 C ATOM 428 O LYS A 30 7.139 1.641 -6.006 1.00 0.00 O ATOM 429 CB LYS A 30 7.252 4.952 -7.050 1.00 0.00 C ATOM 430 CG LYS A 30 8.746 4.900 -7.332 1.00 0.00 C ATOM 431 CD LYS A 30 9.151 5.904 -8.399 1.00 0.00 C ATOM 432 CE LYS A 30 10.650 6.159 -8.383 1.00 0.00 C ATOM 433 NZ LYS A 30 11.067 7.093 -9.465 1.00 0.00 N ATOM 0 H LYS A 30 4.700 4.596 -7.138 1.00 0.00 H new ATOM 0 HA LYS A 30 7.037 3.070 -8.060 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.792 5.694 -7.703 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.095 5.288 -6.025 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.297 5.102 -6.414 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.021 3.896 -7.654 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.854 5.534 -9.380 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.619 6.842 -8.238 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.937 6.572 -7.416 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.180 5.213 -8.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.095 7.240 -9.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.816 6.688 -10.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.581 8.004 -9.343 1.00 0.00 H new ATOM 447 N ASN A 31 6.195 3.340 -4.877 1.00 0.00 N ATOM 448 CA ASN A 31 6.231 2.657 -3.589 1.00 0.00 C ATOM 449 C ASN A 31 5.603 3.519 -2.499 1.00 0.00 C ATOM 450 O ASN A 31 5.471 4.733 -2.652 1.00 0.00 O ATOM 451 CB ASN A 31 7.671 2.307 -3.209 1.00 0.00 C ATOM 452 CG ASN A 31 7.758 1.542 -1.904 1.00 0.00 C ATOM 453 OD1 ASN A 31 7.706 2.128 -0.823 1.00 0.00 O ATOM 454 ND2 ASN A 31 7.890 0.223 -1.998 1.00 0.00 N ATOM 0 H ASN A 31 5.791 4.276 -4.845 1.00 0.00 H new ATOM 0 HA ASN A 31 5.654 1.737 -3.680 1.00 0.00 H new ATOM 0 HB2 ASN A 31 8.119 1.713 -4.005 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.255 3.224 -3.128 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.952 -0.345 -1.153 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.929 -0.222 -2.915 1.00 0.00 H new ATOM 461 N CYS A 32 5.220 2.883 -1.398 1.00 0.00 N ATOM 462 CA CYS A 32 4.607 3.589 -0.279 1.00 0.00 C ATOM 463 C CYS A 32 5.318 3.253 1.028 1.00 0.00 C ATOM 464 O CYS A 32 5.904 4.124 1.669 1.00 0.00 O ATOM 465 CB CYS A 32 3.123 3.233 -0.170 1.00 0.00 C ATOM 466 SG CYS A 32 2.069 4.025 -1.432 1.00 0.00 S ATOM 0 H CYS A 32 5.323 1.878 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 32 4.702 4.659 -0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.014 2.151 -0.248 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.764 3.519 0.819 1.00 0.00 H new ATOM 0 HG CYS A 32 0.834 3.660 -1.257 1.00 0.00 H new