USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 8 TYR OH : rot 148:sc= 0.885 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.0237 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -4.070 -3.660 1.531 1.00 0.00 N ATOM 33 CA CYS A 3 -3.761 -2.571 2.453 1.00 0.00 C ATOM 34 C CYS A 3 -4.895 -1.533 2.394 1.00 0.00 C ATOM 35 O CYS A 3 -5.748 -1.629 1.510 1.00 0.00 O ATOM 36 CB CYS A 3 -2.400 -1.974 2.074 1.00 0.00 C ATOM 37 SG CYS A 3 -1.058 -3.187 1.958 1.00 0.00 S ATOM 0 HA CYS A 3 -3.692 -2.927 3.481 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.495 -1.462 1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.129 -1.220 2.813 1.00 0.00 H new ATOM 42 N PRO A 4 -4.944 -0.547 3.311 1.00 0.00 N ATOM 43 CA PRO A 4 -6.012 0.445 3.371 1.00 0.00 C ATOM 44 C PRO A 4 -6.236 1.202 2.059 1.00 0.00 C ATOM 45 O PRO A 4 -5.288 1.514 1.341 1.00 0.00 O ATOM 46 CB PRO A 4 -5.623 1.401 4.501 1.00 0.00 C ATOM 47 CG PRO A 4 -4.828 0.498 5.439 1.00 0.00 C ATOM 48 CD PRO A 4 -4.058 -0.376 4.452 1.00 0.00 C ATOM 0 HA PRO A 4 -6.965 -0.053 3.552 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.024 2.236 4.138 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.498 1.826 4.992 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.162 1.067 6.087 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.477 -0.091 6.087 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.123 0.098 4.155 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.801 -1.337 4.897 1.00 0.00 H new ATOM 56 N ALA A 5 -7.509 1.499 1.766 1.00 0.00 N ATOM 57 CA ALA A 5 -7.944 2.176 0.552 1.00 0.00 C ATOM 58 C ALA A 5 -7.304 3.557 0.394 1.00 0.00 C ATOM 59 O ALA A 5 -6.936 3.939 -0.716 1.00 0.00 O ATOM 60 CB ALA A 5 -9.470 2.290 0.554 1.00 0.00 C ATOM 0 H ALA A 5 -8.282 1.265 2.390 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.618 1.580 -0.300 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.798 2.796 -0.354 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.909 1.293 0.592 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.791 2.862 1.425 1.00 0.00 H new ATOM 66 N VAL A 6 -7.177 4.297 1.504 1.00 0.00 N ATOM 67 CA VAL A 6 -6.644 5.655 1.541 1.00 0.00 C ATOM 68 C VAL A 6 -5.254 5.754 0.900 1.00 0.00 C ATOM 69 O VAL A 6 -4.925 6.782 0.312 1.00 0.00 O ATOM 70 CB VAL A 6 -6.667 6.181 2.989 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.617 5.507 3.882 1.00 0.00 C ATOM 72 CG2 VAL A 6 -6.484 7.702 3.031 1.00 0.00 C ATOM 0 H VAL A 6 -7.452 3.953 2.424 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.286 6.295 0.935 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.650 5.927 3.386 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.680 5.917 4.890 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.802 4.433 3.915 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.622 5.691 3.477 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.505 8.043 4.066 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.527 7.966 2.581 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.290 8.181 2.475 1.00 0.00 H new ATOM 82 N CYS A 7 -4.444 4.690 0.999 1.00 0.00 N ATOM 83 CA CYS A 7 -3.120 4.648 0.395 1.00 0.00 C ATOM 84 C CYS A 7 -3.181 4.789 -1.125 1.00 0.00 C ATOM 85 O CYS A 7 -2.286 5.391 -1.716 1.00 0.00 O ATOM 86 CB CYS A 7 -2.392 3.365 0.800 1.00 0.00 C ATOM 87 SG CYS A 7 -1.868 3.332 2.530 1.00 0.00 S ATOM 0 H CYS A 7 -4.695 3.839 1.501 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.556 5.502 0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.046 2.514 0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.516 3.240 0.163 1.00 0.00 H new ATOM 92 N TYR A 8 -4.229 4.245 -1.753 1.00 0.00 N ATOM 93 CA TYR A 8 -4.392 4.257 -3.199 1.00 0.00 C ATOM 94 C TYR A 8 -5.142 5.522 -3.615 1.00 0.00 C ATOM 95 O TYR A 8 -4.705 6.231 -4.519 1.00 0.00 O ATOM 96 CB TYR A 8 -5.155 3.006 -3.662 1.00 0.00 C ATOM 97 CG TYR A 8 -4.863 1.727 -2.896 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.539 1.313 -2.655 1.00 0.00 C ATOM 99 CD2 TYR A 8 -5.934 0.968 -2.390 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.289 0.147 -1.910 1.00 0.00 C ATOM 101 CE2 TYR A 8 -5.684 -0.194 -1.645 1.00 0.00 C ATOM 102 CZ TYR A 8 -4.364 -0.617 -1.425 1.00 0.00 C ATOM 103 OH TYR A 8 -4.136 -1.770 -0.738 1.00 0.00 O ATOM 0 H TYR A 8 -4.992 3.781 -1.261 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.409 4.251 -3.671 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.224 3.211 -3.595 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.929 2.835 -4.715 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.714 1.892 -3.043 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.951 1.281 -2.576 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.273 -0.161 -1.711 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.508 -0.763 -1.240 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.843 -1.899 -0.071 1.00 0.00 H new ATOM 194 N CYS A 15 1.844 3.404 3.118 1.00 0.00 N ATOM 195 CA CYS A 15 1.767 1.967 2.900 1.00 0.00 C ATOM 196 C CYS A 15 3.080 1.477 2.279 1.00 0.00 C ATOM 197 O CYS A 15 3.622 2.166 1.416 1.00 0.00 O ATOM 198 CB CYS A 15 0.608 1.647 1.951 1.00 0.00 C ATOM 199 SG CYS A 15 -1.028 1.476 2.706 1.00 0.00 S ATOM 0 HA CYS A 15 1.600 1.467 3.854 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.556 2.433 1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.841 0.720 1.428 1.00 0.00 H new ATOM 204 N PRO A 16 3.589 0.297 2.682 1.00 0.00 N ATOM 205 CA PRO A 16 4.704 -0.381 2.030 1.00 0.00 C ATOM 206 C PRO A 16 4.535 -0.558 0.517 1.00 0.00 C ATOM 207 O PRO A 16 3.433 -0.457 -0.017 1.00 0.00 O ATOM 208 CB PRO A 16 4.802 -1.747 2.713 1.00 0.00 C ATOM 209 CG PRO A 16 4.281 -1.470 4.118 1.00 0.00 C ATOM 210 CD PRO A 16 3.178 -0.444 3.866 1.00 0.00 C ATOM 0 HA PRO A 16 5.605 0.223 2.134 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.200 -2.498 2.201 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.827 -2.117 2.729 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.895 -2.372 4.593 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.061 -1.076 4.769 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.217 -0.934 3.707 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.059 0.221 4.722 1.00 0.00 H new ATOM 218 N ASP A 17 5.651 -0.841 -0.164 1.00 0.00 N ATOM 219 CA ASP A 17 5.727 -1.010 -1.610 1.00 0.00 C ATOM 220 C ASP A 17 4.760 -2.084 -2.122 1.00 0.00 C ATOM 221 O ASP A 17 4.037 -1.853 -3.091 1.00 0.00 O ATOM 222 CB ASP A 17 7.175 -1.340 -1.986 1.00 0.00 C ATOM 223 CG ASP A 17 7.353 -1.536 -3.489 1.00 0.00 C ATOM 224 OD1 ASP A 17 7.109 -0.555 -4.224 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.731 -2.663 -3.873 1.00 0.00 O ATOM 0 H ASP A 17 6.553 -0.962 0.296 1.00 0.00 H new ATOM 0 HA ASP A 17 5.422 -0.080 -2.090 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.828 -0.536 -1.647 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.486 -2.245 -1.464 1.00 0.00 H new ATOM 230 N VAL A 18 4.753 -3.253 -1.469 1.00 0.00 N ATOM 231 CA VAL A 18 3.956 -4.415 -1.851 1.00 0.00 C ATOM 232 C VAL A 18 2.455 -4.109 -1.937 1.00 0.00 C ATOM 233 O VAL A 18 1.749 -4.742 -2.719 1.00 0.00 O ATOM 234 CB VAL A 18 4.267 -5.590 -0.905 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.817 -5.325 0.538 1.00 0.00 C ATOM 236 CG2 VAL A 18 3.641 -6.897 -1.406 1.00 0.00 C ATOM 0 H VAL A 18 5.320 -3.416 -0.637 1.00 0.00 H new ATOM 0 HA VAL A 18 4.241 -4.702 -2.863 1.00 0.00 H new ATOM 0 HB VAL A 18 5.352 -5.690 -0.904 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.062 -6.186 1.159 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.329 -4.443 0.923 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.740 -5.157 0.558 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.881 -7.704 -0.714 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.559 -6.782 -1.468 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.037 -7.135 -2.393 1.00 0.00 H new ATOM 246 N CYS A 19 1.963 -3.139 -1.155 1.00 0.00 N ATOM 247 CA CYS A 19 0.574 -2.699 -1.204 1.00 0.00 C ATOM 248 C CYS A 19 0.194 -2.195 -2.596 1.00 0.00 C ATOM 249 O CYS A 19 -0.939 -2.390 -3.032 1.00 0.00 O ATOM 250 CB CYS A 19 0.347 -1.583 -0.185 1.00 0.00 C ATOM 251 SG CYS A 19 0.590 -2.052 1.546 1.00 0.00 S ATOM 0 H CYS A 19 2.526 -2.638 -0.468 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.055 -3.557 -0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.020 -0.758 -0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.669 -1.208 -0.303 1.00 0.00 H new ATOM 256 N TYR A 20 1.139 -1.545 -3.284 1.00 0.00 N ATOM 257 CA TYR A 20 0.931 -0.969 -4.601 1.00 0.00 C ATOM 258 C TYR A 20 1.256 -2.019 -5.661 1.00 0.00 C ATOM 259 O TYR A 20 0.393 -2.364 -6.467 1.00 0.00 O ATOM 260 CB TYR A 20 1.797 0.288 -4.751 1.00 0.00 C ATOM 261 CG TYR A 20 1.619 1.298 -3.631 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.361 1.886 -3.408 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.703 1.636 -2.797 1.00 0.00 C ATOM 264 CE1 TYR A 20 0.193 2.823 -2.374 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.536 2.579 -1.769 1.00 0.00 C ATOM 266 CZ TYR A 20 1.283 3.181 -1.563 1.00 0.00 C ATOM 267 OH TYR A 20 1.118 4.114 -0.582 1.00 0.00 O ATOM 0 H TYR A 20 2.085 -1.406 -2.927 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.109 -0.670 -4.731 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.845 -0.008 -4.796 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.561 0.768 -5.700 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.478 1.617 -4.033 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.665 1.169 -2.948 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.776 3.269 -2.203 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.371 2.841 -1.137 1.00 0.00 H new ATOM 0 HH TYR A 20 1.967 4.247 -0.111 1.00 0.00 H new ATOM 277 N VAL A 21 2.490 -2.539 -5.645 1.00 0.00 N ATOM 278 CA VAL A 21 2.926 -3.606 -6.537 1.00 0.00 C ATOM 279 C VAL A 21 2.697 -4.956 -5.852 1.00 0.00 C ATOM 280 O VAL A 21 3.634 -5.678 -5.520 1.00 0.00 O ATOM 281 CB VAL A 21 4.376 -3.379 -7.008 1.00 0.00 C ATOM 282 CG1 VAL A 21 4.426 -2.228 -8.020 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.357 -3.068 -5.870 1.00 0.00 C ATOM 0 H VAL A 21 3.217 -2.223 -5.003 1.00 0.00 H new ATOM 0 HA VAL A 21 2.330 -3.603 -7.450 1.00 0.00 H new ATOM 0 HB VAL A 21 4.690 -4.320 -7.460 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.455 -2.075 -8.347 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.804 -2.473 -8.881 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.055 -1.316 -7.552 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.356 -2.921 -6.281 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.040 -2.162 -5.354 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.373 -3.900 -5.166 1.00 0.00 H new