USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 4 4.158 -2.236 -1.778 1.00 0.00 N ATOM 60 CA PHE A 4 2.970 -3.026 -1.971 1.00 0.00 C ATOM 61 C PHE A 4 1.775 -2.113 -2.143 1.00 0.00 C ATOM 62 O PHE A 4 1.851 -0.931 -1.819 1.00 0.00 O ATOM 63 CB PHE A 4 2.766 -4.024 -0.812 1.00 0.00 C ATOM 64 CG PHE A 4 2.779 -3.422 0.575 1.00 0.00 C ATOM 65 CD1 PHE A 4 3.946 -3.392 1.310 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.631 -2.904 1.142 1.00 0.00 C ATOM 67 CE1 PHE A 4 3.973 -2.862 2.575 1.00 0.00 C ATOM 68 CE2 PHE A 4 1.655 -2.368 2.413 1.00 0.00 C ATOM 69 CZ PHE A 4 2.828 -2.348 3.129 1.00 0.00 C ATOM 0 HA PHE A 4 3.083 -3.620 -2.878 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.814 -4.535 -0.959 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.547 -4.783 -0.867 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.853 -3.792 0.882 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.706 -2.919 0.585 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.896 -2.849 3.135 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.752 -1.964 2.846 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.848 -1.929 4.124 1.00 0.00 H new ATOM 79 N ARG A 5 0.718 -2.621 -2.704 1.00 0.00 N ATOM 80 CA ARG A 5 -0.484 -1.845 -2.900 1.00 0.00 C ATOM 81 C ARG A 5 -1.606 -2.378 -2.021 1.00 0.00 C ATOM 82 O ARG A 5 -1.934 -3.577 -2.066 1.00 0.00 O ATOM 83 CB ARG A 5 -0.901 -1.852 -4.374 1.00 0.00 C ATOM 84 CG ARG A 5 -2.209 -1.121 -4.656 1.00 0.00 C ATOM 85 CD ARG A 5 -2.530 -1.107 -6.135 1.00 0.00 C ATOM 86 NE ARG A 5 -2.660 -2.451 -6.709 1.00 0.00 N ATOM 87 CZ ARG A 5 -2.743 -2.702 -8.023 1.00 0.00 C ATOM 88 NH1 ARG A 5 -2.727 -1.698 -8.903 1.00 0.00 N ATOM 89 NH2 ARG A 5 -2.841 -3.953 -8.452 1.00 0.00 N ATOM 0 H ARG A 5 0.658 -3.582 -3.040 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.279 -0.814 -2.612 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.108 -1.396 -4.967 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.995 -2.885 -4.709 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.021 -1.603 -4.111 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.141 -0.097 -4.288 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.459 -0.559 -6.294 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.746 -0.566 -6.666 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.689 -3.244 -6.068 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.651 -0.735 -8.576 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.790 -1.894 -9.902 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.853 -4.722 -7.782 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.904 -4.146 -9.452 1.00 0.00 H new ATOM 103 N VAL A 6 -2.187 -1.502 -1.243 1.00 0.00 N ATOM 104 CA VAL A 6 -3.275 -1.854 -0.361 1.00 0.00 C ATOM 105 C VAL A 6 -4.540 -1.247 -0.914 1.00 0.00 C ATOM 106 O VAL A 6 -4.544 -0.078 -1.300 1.00 0.00 O ATOM 107 CB VAL A 6 -3.060 -1.308 1.089 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.204 -1.719 2.023 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.734 -1.770 1.651 1.00 0.00 C ATOM 0 H VAL A 6 -1.919 -0.519 -1.201 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.332 -2.941 -0.306 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.052 -0.220 1.025 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.020 -1.322 3.021 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.145 -1.322 1.642 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.262 -2.806 2.071 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.609 -1.377 2.660 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.711 -2.859 1.681 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.924 -1.408 1.018 1.00 0.00 H new ATOM 119 N CYS A 7 -5.568 -2.023 -1.001 1.00 0.00 N ATOM 120 CA CYS A 7 -6.846 -1.524 -1.395 1.00 0.00 C ATOM 121 C CYS A 7 -7.742 -1.555 -0.202 1.00 0.00 C ATOM 122 O CYS A 7 -8.118 -2.618 0.283 1.00 0.00 O ATOM 123 CB CYS A 7 -7.427 -2.315 -2.560 1.00 0.00 C ATOM 124 SG CYS A 7 -6.490 -2.117 -4.116 1.00 0.00 S ATOM 0 H CYS A 7 -5.547 -3.023 -0.801 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.746 -0.499 -1.753 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.454 -3.372 -2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.458 -2.001 -2.724 1.00 0.00 H new ATOM 129 N TYR A 8 -8.040 -0.398 0.292 1.00 0.00 N ATOM 130 CA TYR A 8 -8.799 -0.268 1.478 1.00 0.00 C ATOM 131 C TYR A 8 -10.098 0.446 1.158 1.00 0.00 C ATOM 132 O TYR A 8 -10.109 1.660 0.930 1.00 0.00 O ATOM 133 CB TYR A 8 -7.972 0.513 2.500 1.00 0.00 C ATOM 134 CG TYR A 8 -8.483 0.424 3.917 1.00 0.00 C ATOM 135 CD1 TYR A 8 -9.280 1.414 4.457 1.00 0.00 C ATOM 136 CD2 TYR A 8 -8.157 -0.658 4.713 1.00 0.00 C ATOM 137 CE1 TYR A 8 -9.741 1.333 5.746 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.612 -0.752 6.004 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.407 0.248 6.519 1.00 0.00 C ATOM 140 OH TYR A 8 -9.864 0.164 7.814 1.00 0.00 O ATOM 0 H TYR A 8 -7.757 0.489 -0.126 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.042 -1.245 1.897 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.945 0.147 2.474 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.945 1.561 2.202 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.545 2.269 3.852 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.533 -1.443 4.312 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.363 2.118 6.151 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.349 -1.605 6.612 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.539 -0.665 8.223 1.00 0.00 H new ATOM 150 N ARG A 9 -11.172 -0.329 1.051 1.00 0.00 N ATOM 151 CA ARG A 9 -12.535 0.173 0.781 1.00 0.00 C ATOM 152 C ARG A 9 -12.610 0.818 -0.606 1.00 0.00 C ATOM 153 O ARG A 9 -13.441 1.683 -0.867 1.00 0.00 O ATOM 154 CB ARG A 9 -12.986 1.167 1.879 1.00 0.00 C ATOM 155 CG ARG A 9 -12.972 0.589 3.294 1.00 0.00 C ATOM 156 CD ARG A 9 -13.944 -0.568 3.438 1.00 0.00 C ATOM 157 NE ARG A 9 -13.845 -1.209 4.750 1.00 0.00 N ATOM 158 CZ ARG A 9 -14.327 -2.428 5.053 1.00 0.00 C ATOM 159 NH1 ARG A 9 -15.082 -3.098 4.181 1.00 0.00 N ATOM 160 NH2 ARG A 9 -14.077 -2.957 6.237 1.00 0.00 N ATOM 0 H ARG A 9 -11.130 -1.343 1.150 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.218 -0.676 0.797 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.336 2.042 1.850 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.994 1.511 1.649 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.965 0.251 3.539 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.228 1.371 4.009 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.961 -0.207 3.287 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.748 -1.305 2.659 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.374 -0.691 5.492 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.300 -2.687 3.273 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.442 -4.022 4.422 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.520 -2.442 6.919 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.441 -3.881 6.470 1.00 0.00 H new ATOM 174 N GLY A 10 -11.769 0.347 -1.500 1.00 0.00 N ATOM 175 CA GLY A 10 -11.729 0.876 -2.843 1.00 0.00 C ATOM 176 C GLY A 10 -10.592 1.841 -3.039 1.00 0.00 C ATOM 177 O GLY A 10 -10.259 2.210 -4.174 1.00 0.00 O ATOM 0 H GLY A 10 -11.102 -0.403 -1.319 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.633 0.054 -3.553 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.671 1.378 -3.062 1.00 0.00 H new ATOM 181 N ILE A 11 -9.992 2.252 -1.952 1.00 0.00 N ATOM 182 CA ILE A 11 -8.872 3.153 -2.007 1.00 0.00 C ATOM 183 C ILE A 11 -7.613 2.335 -2.168 1.00 0.00 C ATOM 184 O ILE A 11 -7.166 1.687 -1.226 1.00 0.00 O ATOM 185 CB ILE A 11 -8.759 4.023 -0.723 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.062 4.797 -0.470 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.578 4.989 -0.815 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.463 5.726 -1.595 1.00 0.00 C ATOM 0 H ILE A 11 -10.264 1.973 -1.009 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.014 3.830 -2.849 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.586 3.351 0.118 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.868 4.083 -0.300 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.953 5.379 0.445 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.523 5.585 0.096 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.654 4.424 -0.935 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.714 5.649 -1.672 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.393 6.232 -1.335 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.678 6.466 -1.753 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.607 5.150 -2.509 1.00 0.00 H new ATOM 200 N CYS A 12 -7.085 2.311 -3.346 1.00 0.00 N ATOM 201 CA CYS A 12 -5.890 1.558 -3.605 1.00 0.00 C ATOM 202 C CYS A 12 -4.701 2.480 -3.604 1.00 0.00 C ATOM 203 O CYS A 12 -4.611 3.408 -4.418 1.00 0.00 O ATOM 204 CB CYS A 12 -5.991 0.786 -4.919 1.00 0.00 C ATOM 205 SG CYS A 12 -7.326 -0.466 -4.961 1.00 0.00 S ATOM 0 H CYS A 12 -7.461 2.806 -4.155 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.764 0.821 -2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.149 1.495 -5.732 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.039 0.291 -5.109 1.00 0.00 H new ATOM 210 N TYR A 13 -3.815 2.262 -2.683 1.00 0.00 N ATOM 211 CA TYR A 13 -2.649 3.086 -2.562 1.00 0.00 C ATOM 212 C TYR A 13 -1.407 2.246 -2.478 1.00 0.00 C ATOM 213 O TYR A 13 -1.471 1.056 -2.155 1.00 0.00 O ATOM 214 CB TYR A 13 -2.757 4.035 -1.355 1.00 0.00 C ATOM 215 CG TYR A 13 -2.955 3.372 0.002 1.00 0.00 C ATOM 216 CD1 TYR A 13 -1.875 2.896 0.737 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.223 3.251 0.555 1.00 0.00 C ATOM 218 CE1 TYR A 13 -2.056 2.324 1.973 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.412 2.675 1.792 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.325 2.212 2.496 1.00 0.00 C ATOM 221 OH TYR A 13 -3.499 1.661 3.737 1.00 0.00 O ATOM 0 H TYR A 13 -3.877 1.511 -1.995 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.581 3.701 -3.459 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.852 4.641 -1.312 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.589 4.717 -1.528 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.878 2.977 0.330 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.078 3.616 0.005 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.206 1.963 2.533 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.406 2.588 2.206 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.453 1.655 3.962 1.00 0.00 H new ATOM 231 N ARG A 14 -0.295 2.851 -2.764 1.00 0.00 N ATOM 232 CA ARG A 14 0.971 2.181 -2.706 1.00 0.00 C ATOM 233 C ARG A 14 1.634 2.524 -1.409 1.00 0.00 C ATOM 234 O ARG A 14 1.647 3.682 -1.010 1.00 0.00 O ATOM 235 CB ARG A 14 1.869 2.617 -3.856 1.00 0.00 C ATOM 236 CG ARG A 14 1.331 2.285 -5.232 1.00 0.00 C ATOM 237 CD ARG A 14 2.287 2.748 -6.310 1.00 0.00 C ATOM 238 NE ARG A 14 3.573 2.044 -6.219 1.00 0.00 N ATOM 239 CZ ARG A 14 4.762 2.557 -6.546 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.860 3.807 -6.981 1.00 0.00 N ATOM 241 NH2 ARG A 14 5.852 1.813 -6.436 1.00 0.00 N ATOM 0 H ARG A 14 -0.238 3.830 -3.046 1.00 0.00 H new ATOM 0 HA ARG A 14 0.807 1.106 -2.784 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.025 3.694 -3.791 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.845 2.146 -3.738 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.174 1.210 -5.316 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.360 2.760 -5.372 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.844 2.576 -7.291 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.450 3.822 -6.218 1.00 0.00 H new ATOM 0 HE ARG A 14 3.557 1.083 -5.878 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.023 4.384 -7.068 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.772 4.191 -7.229 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.782 0.852 -6.103 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.762 2.201 -6.685 1.00 0.00 H new ATOM 255 N LYS A 15 2.146 1.551 -0.744 1.00 0.00 N ATOM 256 CA LYS A 15 2.833 1.770 0.481 1.00 0.00 C ATOM 257 C LYS A 15 4.179 1.085 0.408 1.00 0.00 C ATOM 258 O LYS A 15 4.262 -0.114 0.115 1.00 0.00 O ATOM 259 CB LYS A 15 2.013 1.249 1.659 1.00 0.00 C ATOM 260 CG LYS A 15 2.614 1.571 3.010 1.00 0.00 C ATOM 261 CD LYS A 15 1.745 1.056 4.132 1.00 0.00 C ATOM 262 CE LYS A 15 2.320 1.436 5.477 1.00 0.00 C ATOM 263 NZ LYS A 15 1.511 0.911 6.584 1.00 0.00 N ATOM 0 H LYS A 15 2.101 0.574 -1.035 1.00 0.00 H new ATOM 0 HA LYS A 15 2.980 2.839 0.637 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.010 1.673 1.607 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.908 0.168 1.567 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.607 1.128 3.084 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.738 2.650 3.108 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.739 1.463 4.034 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.659 -0.028 4.062 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.338 1.055 5.558 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.379 2.522 5.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.938 1.193 7.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.546 1.295 6.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.475 -0.127 6.526 1.00 0.00 H new