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 K(o=0,f=-0.86) USER MOD Single : A 18 SER OG : rot -85:sc= -0.651! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -3.68! C(o=-3.7!,f=-6.5!) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N ILE A 6 -8.943 3.857 -3.130 1.00 0.00 N ATOM 81 CA ILE A 6 -7.615 3.741 -3.722 1.00 0.00 C ATOM 82 C ILE A 6 -6.939 2.440 -3.306 1.00 0.00 C ATOM 83 O ILE A 6 -6.952 2.068 -2.133 1.00 0.00 O ATOM 84 CB ILE A 6 -6.715 4.926 -3.318 1.00 0.00 C ATOM 85 CG1 ILE A 6 -7.443 6.250 -3.548 1.00 0.00 C ATOM 86 CG2 ILE A 6 -5.409 4.890 -4.098 1.00 0.00 C ATOM 87 CD1 ILE A 6 -8.134 6.784 -2.311 1.00 0.00 C ATOM 0 HA ILE A 6 -7.749 3.747 -4.804 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.483 4.841 -2.256 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.728 6.992 -3.903 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.182 6.116 -4.338 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.785 5.733 -3.801 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.885 3.958 -3.887 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.621 4.953 -5.165 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.629 7.725 -2.549 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.874 6.061 -1.967 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.397 6.950 -1.526 1.00 0.00 H new ATOM 99 N LYS A 7 -6.346 1.751 -4.277 1.00 0.00 N ATOM 100 CA LYS A 7 -5.662 0.491 -4.013 1.00 0.00 C ATOM 101 C LYS A 7 -4.159 0.707 -3.880 1.00 0.00 C ATOM 102 O LYS A 7 -3.361 -0.147 -4.268 1.00 0.00 O ATOM 103 CB LYS A 7 -5.946 -0.513 -5.132 1.00 0.00 C ATOM 104 CG LYS A 7 -5.773 0.068 -6.526 1.00 0.00 C ATOM 105 CD LYS A 7 -5.731 -1.024 -7.583 1.00 0.00 C ATOM 106 CE LYS A 7 -5.570 -0.441 -8.978 1.00 0.00 C ATOM 107 NZ LYS A 7 -4.721 -1.304 -9.845 1.00 0.00 N ATOM 0 H LYS A 7 -6.326 2.045 -5.254 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.040 0.092 -3.072 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.281 -1.369 -5.019 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.965 -0.885 -5.026 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.594 0.752 -6.741 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.853 0.651 -6.567 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.905 -1.703 -7.374 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.647 -1.613 -7.537 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.551 -0.319 -9.436 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.126 0.552 -8.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.635 -0.872 -10.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.776 -1.400 -9.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.158 -2.244 -9.933 1.00 0.00 H new ATOM 164 N LYS A 11 1.177 4.333 2.404 1.00 0.00 N ATOM 165 CA LYS A 11 1.566 3.371 3.432 1.00 0.00 C ATOM 166 C LYS A 11 0.344 2.713 4.075 1.00 0.00 C ATOM 167 O LYS A 11 0.478 1.779 4.866 1.00 0.00 O ATOM 168 CB LYS A 11 2.407 4.058 4.509 1.00 0.00 C ATOM 169 CG LYS A 11 3.798 4.454 4.041 1.00 0.00 C ATOM 170 CD LYS A 11 4.708 4.776 5.216 1.00 0.00 C ATOM 171 CE LYS A 11 5.611 3.603 5.560 1.00 0.00 C ATOM 172 NZ LYS A 11 6.962 4.052 5.999 1.00 0.00 N ATOM 0 HA LYS A 11 2.158 2.593 2.949 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.882 4.949 4.853 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.498 3.391 5.366 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.231 3.643 3.455 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.729 5.321 3.384 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.317 5.648 4.977 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.104 5.038 6.084 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.151 3.010 6.351 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.709 2.953 4.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.547 3.222 6.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.412 4.596 5.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.871 4.651 6.844 1.00 0.00 H new ATOM 186 N ASP A 12 -0.846 3.209 3.743 1.00 0.00 N ATOM 187 CA ASP A 12 -2.085 2.671 4.299 1.00 0.00 C ATOM 188 C ASP A 12 -2.652 1.549 3.430 1.00 0.00 C ATOM 189 O ASP A 12 -3.860 1.316 3.418 1.00 0.00 O ATOM 190 CB ASP A 12 -3.122 3.786 4.449 1.00 0.00 C ATOM 191 CG ASP A 12 -3.179 4.339 5.859 1.00 0.00 C ATOM 192 OD1 ASP A 12 -2.120 4.392 6.519 1.00 0.00 O ATOM 193 OD2 ASP A 12 -4.283 4.720 6.304 1.00 0.00 O ATOM 0 H ASP A 12 -0.978 3.983 3.092 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.854 2.253 5.279 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.886 4.593 3.755 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.104 3.404 4.172 1.00 0.00 H new ATOM 198 N CYS A 13 -1.778 0.857 2.703 1.00 0.00 N ATOM 199 CA CYS A 13 -2.200 -0.236 1.836 1.00 0.00 C ATOM 200 C CYS A 13 -1.681 -1.576 2.358 1.00 0.00 C ATOM 201 O CYS A 13 -0.543 -1.959 2.083 1.00 0.00 O ATOM 202 CB CYS A 13 -1.697 -0.001 0.412 1.00 0.00 C ATOM 203 SG CYS A 13 -2.502 1.396 -0.437 1.00 0.00 S ATOM 0 H CYS A 13 -0.774 1.035 2.698 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.290 -0.267 1.831 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.622 0.176 0.442 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.855 -0.908 -0.172 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.010 1.518 -1.634 1.00 0.00 H new ATOM 208 N PRO A 14 -2.507 -2.307 3.131 1.00 0.00 N ATOM 209 CA PRO A 14 -2.123 -3.604 3.701 1.00 0.00 C ATOM 210 C PRO A 14 -1.995 -4.699 2.647 1.00 0.00 C ATOM 211 O PRO A 14 -1.338 -5.716 2.874 1.00 0.00 O ATOM 212 CB PRO A 14 -3.266 -3.935 4.674 1.00 0.00 C ATOM 213 CG PRO A 14 -4.061 -2.677 4.807 1.00 0.00 C ATOM 214 CD PRO A 14 -3.871 -1.929 3.521 1.00 0.00 C ATOM 0 HA PRO A 14 -1.143 -3.551 4.176 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.882 -4.749 4.292 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.877 -4.256 5.640 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.115 -2.898 4.978 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.717 -2.086 5.656 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.604 -2.222 2.769 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.970 -0.852 3.660 1.00 0.00 H new ATOM 222 N ASN A 15 -2.627 -4.490 1.501 1.00 0.00 N ATOM 223 CA ASN A 15 -2.585 -5.467 0.416 1.00 0.00 C ATOM 224 C ASN A 15 -1.787 -4.934 -0.772 1.00 0.00 C ATOM 225 O ASN A 15 -0.601 -5.231 -0.914 1.00 0.00 O ATOM 226 CB ASN A 15 -4.005 -5.835 -0.023 1.00 0.00 C ATOM 227 CG ASN A 15 -4.581 -6.981 0.784 1.00 0.00 C ATOM 228 OD1 ASN A 15 -4.291 -7.130 1.971 1.00 0.00 O ATOM 229 ND2 ASN A 15 -5.404 -7.802 0.141 1.00 0.00 N ATOM 0 H ASN A 15 -3.175 -3.655 1.296 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.086 -6.362 0.787 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.651 -4.963 0.078 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.997 -6.106 -1.079 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.822 -8.592 0.632 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -5.618 -7.642 -0.843 1.00 0.00 H new ATOM 236 N VAL A 16 -2.447 -4.146 -1.623 1.00 0.00 N ATOM 237 CA VAL A 16 -1.807 -3.567 -2.802 1.00 0.00 C ATOM 238 C VAL A 16 -0.920 -4.582 -3.525 1.00 0.00 C ATOM 239 O VAL A 16 0.280 -4.365 -3.696 1.00 0.00 O ATOM 240 CB VAL A 16 -0.974 -2.321 -2.430 1.00 0.00 C ATOM 241 CG1 VAL A 16 0.111 -2.671 -1.421 1.00 0.00 C ATOM 242 CG2 VAL A 16 -0.373 -1.679 -3.675 1.00 0.00 C ATOM 0 H VAL A 16 -3.430 -3.894 -1.515 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.608 -3.269 -3.478 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.642 -1.596 -1.965 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.683 -1.776 -1.176 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.348 -3.067 -0.515 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.777 -3.421 -1.848 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.209 -0.803 -3.388 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.275 -2.397 -4.178 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.173 -1.377 -4.351 1.00 0.00 H new ATOM 252 N ILE A 17 -1.521 -5.687 -3.956 1.00 0.00 N ATOM 253 CA ILE A 17 -0.786 -6.725 -4.664 1.00 0.00 C ATOM 254 C ILE A 17 -1.505 -7.129 -5.943 1.00 0.00 C ATOM 255 O ILE A 17 -2.713 -7.364 -5.952 1.00 0.00 O ATOM 256 CB ILE A 17 -0.564 -7.970 -3.780 1.00 0.00 C ATOM 257 CG1 ILE A 17 -0.046 -9.148 -4.614 1.00 0.00 C ATOM 258 CG2 ILE A 17 -1.848 -8.349 -3.058 1.00 0.00 C ATOM 259 CD1 ILE A 17 0.514 -10.279 -3.778 1.00 0.00 C ATOM 0 H ILE A 17 -2.513 -5.885 -3.827 1.00 0.00 H new ATOM 0 HA ILE A 17 0.187 -6.306 -4.920 1.00 0.00 H new ATOM 0 HB ILE A 17 0.192 -7.725 -3.034 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.859 -9.531 -5.232 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.728 -8.790 -5.292 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.672 -9.229 -2.440 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.169 -7.520 -2.427 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.625 -8.570 -3.790 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.862 -11.078 -4.433 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.348 -9.911 -3.180 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.264 -10.664 -3.118 1.00 0.00 H new ATOM 271 N SER A 18 -0.738 -7.203 -7.021 1.00 0.00 N ATOM 272 CA SER A 18 -1.264 -7.575 -8.331 1.00 0.00 C ATOM 273 C SER A 18 -0.200 -7.376 -9.407 1.00 0.00 C ATOM 274 O SER A 18 0.395 -8.338 -9.894 1.00 0.00 O ATOM 275 CB SER A 18 -2.507 -6.748 -8.671 1.00 0.00 C ATOM 276 OG SER A 18 -2.579 -5.575 -7.876 1.00 0.00 O ATOM 0 H SER A 18 0.263 -7.008 -7.015 1.00 0.00 H new ATOM 0 HA SER A 18 -1.544 -8.628 -8.297 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.487 -6.474 -9.726 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.401 -7.351 -8.515 1.00 0.00 H new ATOM 0 HG SER A 18 -3.007 -5.786 -7.020 1.00 0.00 H new ATOM 282 N SER A 19 0.037 -6.119 -9.766 1.00 0.00 N ATOM 283 CA SER A 19 1.032 -5.782 -10.779 1.00 0.00 C ATOM 284 C SER A 19 1.828 -4.553 -10.352 1.00 0.00 C ATOM 285 O SER A 19 1.547 -3.436 -10.785 1.00 0.00 O ATOM 286 CB SER A 19 0.358 -5.525 -12.127 1.00 0.00 C ATOM 287 OG SER A 19 -0.885 -4.866 -11.960 1.00 0.00 O ATOM 0 H SER A 19 -0.448 -5.314 -9.369 1.00 0.00 H new ATOM 0 HA SER A 19 1.714 -6.626 -10.884 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.012 -4.920 -12.754 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.204 -6.471 -12.646 1.00 0.00 H new ATOM 0 HG SER A 19 -1.294 -4.712 -12.837 1.00 0.00 H new ATOM 293 N ILE A 20 2.816 -4.769 -9.490 1.00 0.00 N ATOM 294 CA ILE A 20 3.648 -3.685 -8.989 1.00 0.00 C ATOM 295 C ILE A 20 2.853 -2.798 -8.038 1.00 0.00 C ATOM 296 O ILE A 20 1.623 -2.779 -8.071 1.00 0.00 O ATOM 297 CB ILE A 20 4.249 -2.839 -10.145 1.00 0.00 C ATOM 298 CG1 ILE A 20 5.779 -2.887 -10.090 1.00 0.00 C ATOM 299 CG2 ILE A 20 3.756 -1.395 -10.099 1.00 0.00 C ATOM 300 CD1 ILE A 20 6.457 -1.965 -11.083 1.00 0.00 C ATOM 0 H ILE A 20 3.059 -5.689 -9.124 1.00 0.00 H new ATOM 0 HA ILE A 20 4.478 -4.134 -8.443 1.00 0.00 H new ATOM 0 HB ILE A 20 3.913 -3.270 -11.088 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.105 -2.624 -9.084 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.108 -3.910 -10.275 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.197 -0.833 -10.922 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.670 -1.378 -10.189 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.048 -0.941 -9.152 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.539 -2.055 -10.983 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.162 -2.240 -12.095 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.159 -0.935 -10.885 1.00 0.00 H new ATOM 312 N CYS A 21 3.565 -2.069 -7.191 1.00 0.00 N ATOM 313 CA CYS A 21 2.929 -1.181 -6.224 1.00 0.00 C ATOM 314 C CYS A 21 3.242 0.281 -6.531 1.00 0.00 C ATOM 315 O CYS A 21 2.493 1.179 -6.145 1.00 0.00 O ATOM 316 CB CYS A 21 3.373 -1.515 -4.793 1.00 0.00 C ATOM 317 SG CYS A 21 4.053 -3.198 -4.565 1.00 0.00 S ATOM 0 H CYS A 21 4.584 -2.074 -7.152 1.00 0.00 H new ATOM 0 HA CYS A 21 1.853 -1.333 -6.303 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.127 -0.790 -4.484 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.520 -1.391 -4.126 1.00 0.00 H new ATOM 415 N CYS A 29 8.741 -1.631 -5.895 1.00 0.00 N ATOM 416 CA CYS A 29 7.866 -1.068 -4.866 1.00 0.00 C ATOM 417 C CYS A 29 8.198 -1.609 -3.476 1.00 0.00 C ATOM 418 O CYS A 29 7.439 -2.393 -2.905 1.00 0.00 O ATOM 419 CB CYS A 29 6.397 -1.341 -5.197 1.00 0.00 C ATOM 420 SG CYS A 29 5.955 -3.108 -5.284 1.00 0.00 S ATOM 0 HA CYS A 29 8.036 0.009 -4.854 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.773 -0.860 -4.444 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.160 -0.873 -6.153 1.00 0.00 H new ATOM 425 N LYS A 30 9.331 -1.181 -2.932 1.00 0.00 N ATOM 426 CA LYS A 30 9.753 -1.620 -1.608 1.00 0.00 C ATOM 427 C LYS A 30 8.935 -0.923 -0.524 1.00 0.00 C ATOM 428 O LYS A 30 8.687 -1.488 0.541 1.00 0.00 O ATOM 429 CB LYS A 30 11.245 -1.343 -1.405 1.00 0.00 C ATOM 430 CG LYS A 30 12.037 -2.567 -0.973 1.00 0.00 C ATOM 431 CD LYS A 30 11.983 -3.665 -2.024 1.00 0.00 C ATOM 432 CE LYS A 30 12.134 -5.044 -1.401 1.00 0.00 C ATOM 433 NZ LYS A 30 11.473 -6.099 -2.218 1.00 0.00 N ATOM 0 H LYS A 30 9.973 -0.532 -3.387 1.00 0.00 H new ATOM 0 HA LYS A 30 9.582 -2.694 -1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.665 -0.958 -2.335 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.362 -0.561 -0.655 1.00 0.00 H new ATOM 0 HG2 LYS A 30 13.074 -2.285 -0.792 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.640 -2.944 -0.030 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.036 -3.609 -2.561 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.774 -3.507 -2.757 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.193 -5.279 -1.293 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.705 -5.039 -0.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.599 -7.024 -1.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.458 -5.889 -2.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.900 -6.122 -3.166 1.00 0.00 H new ATOM 447 N ASN A 31 8.517 0.305 -0.810 1.00 0.00 N ATOM 448 CA ASN A 31 7.722 1.086 0.131 1.00 0.00 C ATOM 449 C ASN A 31 6.915 2.153 -0.604 1.00 0.00 C ATOM 450 O ASN A 31 7.357 2.686 -1.621 1.00 0.00 O ATOM 451 CB ASN A 31 8.625 1.747 1.175 1.00 0.00 C ATOM 452 CG ASN A 31 9.553 0.757 1.852 1.00 0.00 C ATOM 453 OD1 ASN A 31 10.565 0.348 1.283 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.212 0.367 3.074 1.00 0.00 N ATOM 0 H ASN A 31 8.716 0.783 -1.689 1.00 0.00 H new ATOM 0 HA ASN A 31 7.033 0.409 0.636 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.218 2.527 0.696 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.007 2.234 1.929 1.00 0.00 H new ATOM 0 HD21 ASN A 31 9.798 -0.298 3.579 1.00 0.00 H new ATOM 0 HD22 ASN A 31 8.364 0.732 3.508 1.00 0.00 H new ATOM 461 N CYS A 32 5.732 2.463 -0.082 1.00 0.00 N ATOM 462 CA CYS A 32 4.873 3.468 -0.694 1.00 0.00 C ATOM 463 C CYS A 32 5.384 4.874 -0.396 1.00 0.00 C ATOM 464 O CYS A 32 5.521 5.699 -1.298 1.00 0.00 O ATOM 465 CB CYS A 32 3.431 3.315 -0.203 1.00 0.00 C ATOM 466 SG CYS A 32 2.181 3.630 -1.494 1.00 0.00 S ATOM 0 H CYS A 32 5.349 2.034 0.760 1.00 0.00 H new ATOM 0 HA CYS A 32 4.893 3.316 -1.773 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.294 2.306 0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.264 4.001 0.627 1.00 0.00 H new ATOM 0 HG CYS A 32 0.991 3.476 -0.993 1.00 0.00 H new