USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 102 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 TYR OH : rot 180:sc= -1.93! USER MOD ----------------------------------------------------------------- ATOM 65 N LEU A 5 13.690 -2.964 3.074 1.00 0.00 N ATOM 66 CA LEU A 5 12.328 -2.585 2.719 1.00 0.00 C ATOM 67 C LEU A 5 11.545 -3.811 2.261 1.00 0.00 C ATOM 68 O LEU A 5 11.841 -4.385 1.215 1.00 0.00 O ATOM 69 CB LEU A 5 12.364 -1.537 1.601 1.00 0.00 C ATOM 70 CG LEU A 5 10.984 -1.418 0.948 1.00 0.00 C ATOM 71 CD1 LEU A 5 9.930 -1.127 2.023 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.999 -0.274 -0.070 1.00 0.00 C ATOM 0 HA LEU A 5 11.834 -2.162 3.594 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.668 -0.572 2.006 1.00 0.00 H new ATOM 0 HB3 LEU A 5 13.106 -1.817 0.853 1.00 0.00 H new ATOM 0 HG LEU A 5 10.741 -2.353 0.444 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.948 -1.043 1.557 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.918 -1.939 2.750 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.174 -0.192 2.528 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.017 -0.188 -0.536 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.243 0.660 0.436 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.747 -0.478 -0.836 1.00 0.00 H new ATOM 84 N CYS A 6 10.548 -4.207 3.049 1.00 0.00 N ATOM 85 CA CYS A 6 9.738 -5.374 2.706 1.00 0.00 C ATOM 86 C CYS A 6 8.320 -4.974 2.317 1.00 0.00 C ATOM 87 O CYS A 6 7.654 -4.221 3.027 1.00 0.00 O ATOM 88 CB CYS A 6 9.694 -6.343 3.891 1.00 0.00 C ATOM 89 SG CYS A 6 11.294 -6.342 4.736 1.00 0.00 S ATOM 0 H CYS A 6 10.284 -3.744 3.919 1.00 0.00 H new ATOM 0 HA CYS A 6 10.200 -5.862 1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.905 -6.050 4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.456 -7.348 3.543 1.00 0.00 H new ATOM 94 N TYR A 7 7.863 -5.502 1.184 1.00 0.00 N ATOM 95 CA TYR A 7 6.520 -5.216 0.695 1.00 0.00 C ATOM 96 C TYR A 7 5.551 -6.297 1.157 1.00 0.00 C ATOM 97 O TYR A 7 5.904 -7.476 1.195 1.00 0.00 O ATOM 98 CB TYR A 7 6.524 -5.161 -0.830 1.00 0.00 C ATOM 99 CG TYR A 7 7.273 -3.934 -1.262 1.00 0.00 C ATOM 100 CD1 TYR A 7 6.616 -2.702 -1.315 1.00 0.00 C ATOM 101 CD2 TYR A 7 8.624 -4.024 -1.596 1.00 0.00 C ATOM 102 CE1 TYR A 7 7.313 -1.557 -1.706 1.00 0.00 C ATOM 103 CE2 TYR A 7 9.325 -2.882 -1.987 1.00 0.00 C ATOM 104 CZ TYR A 7 8.671 -1.646 -2.044 1.00 0.00 C ATOM 105 OH TYR A 7 9.359 -0.515 -2.433 1.00 0.00 O ATOM 0 H TYR A 7 8.404 -6.130 0.589 1.00 0.00 H new ATOM 0 HA TYR A 7 6.201 -4.253 1.094 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.994 -6.055 -1.240 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.503 -5.135 -1.210 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.570 -2.635 -1.054 1.00 0.00 H new ATOM 0 HD2 TYR A 7 9.128 -4.978 -1.552 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.807 -0.604 -1.748 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.371 -2.952 -2.245 1.00 0.00 H new ATOM 0 HH TYR A 7 10.290 -0.750 -2.631 1.00 0.00 H new ATOM 115 N CYS A 8 4.327 -5.896 1.505 1.00 0.00 N ATOM 116 CA CYS A 8 3.329 -6.860 1.962 1.00 0.00 C ATOM 117 C CYS A 8 2.017 -6.706 1.200 1.00 0.00 C ATOM 118 O CYS A 8 1.472 -5.610 1.079 1.00 0.00 O ATOM 119 CB CYS A 8 3.070 -6.701 3.461 1.00 0.00 C ATOM 120 SG CYS A 8 2.422 -8.263 4.110 1.00 0.00 S ATOM 0 H CYS A 8 4.008 -4.927 1.480 1.00 0.00 H new ATOM 0 HA CYS A 8 3.728 -7.856 1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.992 -6.431 3.977 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.358 -5.895 3.638 1.00 0.00 H new ATOM 125 N ARG A 9 1.515 -7.836 0.704 1.00 0.00 N ATOM 126 CA ARG A 9 0.262 -7.863 -0.037 1.00 0.00 C ATOM 127 C ARG A 9 -0.624 -8.985 0.498 1.00 0.00 C ATOM 128 O ARG A 9 -0.128 -9.942 1.097 1.00 0.00 O ATOM 129 CB ARG A 9 0.539 -8.089 -1.522 1.00 0.00 C ATOM 130 CG ARG A 9 1.536 -7.035 -2.018 1.00 0.00 C ATOM 131 CD ARG A 9 1.461 -6.935 -3.541 1.00 0.00 C ATOM 132 NE ARG A 9 0.317 -6.122 -3.938 1.00 0.00 N ATOM 133 CZ ARG A 9 0.203 -5.656 -5.179 1.00 0.00 C ATOM 134 NH1 ARG A 9 1.122 -5.924 -6.067 1.00 0.00 N ATOM 135 NH2 ARG A 9 -0.831 -4.931 -5.511 1.00 0.00 N ATOM 0 H ARG A 9 1.962 -8.747 0.805 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.248 -6.908 0.088 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.941 -9.090 -1.680 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.389 -8.025 -2.091 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.312 -6.068 -1.568 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.547 -7.303 -1.710 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.380 -6.496 -3.929 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.376 -7.932 -3.974 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.408 -5.907 -3.253 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.929 -6.492 -5.810 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.032 -5.566 -7.018 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.551 -4.722 -4.819 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.919 -4.573 -6.462 1.00 0.00 H new ATOM 149 N ARG A 10 -1.929 -8.867 0.288 1.00 0.00 N ATOM 150 CA ARG A 10 -2.859 -9.886 0.764 1.00 0.00 C ATOM 151 C ARG A 10 -2.519 -10.293 2.196 1.00 0.00 C ATOM 152 O ARG A 10 -2.705 -9.515 3.132 1.00 0.00 O ATOM 153 CB ARG A 10 -2.804 -11.113 -0.148 1.00 0.00 C ATOM 154 CG ARG A 10 -3.454 -10.779 -1.495 1.00 0.00 C ATOM 155 CD ARG A 10 -3.228 -11.935 -2.471 1.00 0.00 C ATOM 156 NE ARG A 10 -1.855 -11.921 -2.963 1.00 0.00 N ATOM 157 CZ ARG A 10 -1.495 -11.133 -3.970 1.00 0.00 C ATOM 158 NH1 ARG A 10 -2.376 -10.361 -4.545 1.00 0.00 N ATOM 159 NH2 ARG A 10 -0.257 -11.135 -4.387 1.00 0.00 N ATOM 0 H ARG A 10 -2.365 -8.086 -0.203 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.866 -9.470 0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.769 -11.422 -0.298 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.322 -11.950 0.320 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.522 -10.605 -1.362 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.029 -9.860 -1.898 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.434 -12.884 -1.976 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.922 -11.855 -3.308 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.160 -12.526 -2.527 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.343 -10.362 -4.221 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.097 -9.757 -5.318 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.431 -11.741 -3.940 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.022 -10.531 -5.160 1.00 0.00 H new ATOM 173 N ARG A 11 -2.021 -11.518 2.362 1.00 0.00 N ATOM 174 CA ARG A 11 -1.659 -12.022 3.686 1.00 0.00 C ATOM 175 C ARG A 11 -0.229 -12.558 3.694 1.00 0.00 C ATOM 176 O ARG A 11 0.021 -13.674 4.151 1.00 0.00 O ATOM 177 CB ARG A 11 -2.622 -13.142 4.095 1.00 0.00 C ATOM 178 CG ARG A 11 -4.051 -12.583 4.215 1.00 0.00 C ATOM 179 CD ARG A 11 -5.030 -13.511 3.486 1.00 0.00 C ATOM 180 NE ARG A 11 -4.922 -13.327 2.045 1.00 0.00 N ATOM 181 CZ ARG A 11 -5.934 -13.627 1.236 1.00 0.00 C ATOM 182 NH1 ARG A 11 -7.046 -14.099 1.727 1.00 0.00 N ATOM 183 NH2 ARG A 11 -5.814 -13.451 -0.052 1.00 0.00 N ATOM 0 H ARG A 11 -1.860 -12.177 1.600 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.727 -11.197 4.395 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.596 -13.944 3.357 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.309 -13.574 5.046 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.331 -12.495 5.265 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.097 -11.581 3.788 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.819 -14.549 3.744 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.049 -13.303 3.811 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.055 -12.962 1.650 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.141 -14.239 2.733 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.821 -14.329 1.105 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.944 -13.083 -0.438 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.590 -13.681 -0.673 1.00 0.00 H new ATOM 197 N PHE A 12 0.707 -11.759 3.190 1.00 0.00 N ATOM 198 CA PHE A 12 2.109 -12.170 3.150 1.00 0.00 C ATOM 199 C PHE A 12 2.994 -11.011 2.703 1.00 0.00 C ATOM 200 O PHE A 12 2.517 -10.061 2.079 1.00 0.00 O ATOM 201 CB PHE A 12 2.279 -13.347 2.187 1.00 0.00 C ATOM 202 CG PHE A 12 3.632 -13.987 2.405 1.00 0.00 C ATOM 203 CD1 PHE A 12 3.878 -14.715 3.575 1.00 0.00 C ATOM 204 CD2 PHE A 12 4.635 -13.852 1.439 1.00 0.00 C ATOM 205 CE1 PHE A 12 5.130 -15.310 3.778 1.00 0.00 C ATOM 206 CE2 PHE A 12 5.887 -14.446 1.643 1.00 0.00 C ATOM 207 CZ PHE A 12 6.134 -15.175 2.812 1.00 0.00 C ATOM 0 H PHE A 12 0.524 -10.832 2.807 1.00 0.00 H new ATOM 0 HA PHE A 12 2.409 -12.475 4.153 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.488 -14.080 2.348 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.189 -13.003 1.157 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.103 -14.818 4.321 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.444 -13.290 0.537 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.321 -15.873 4.680 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.662 -14.341 0.898 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.099 -15.633 2.969 1.00 0.00 H new ATOM 217 N CYS A 13 4.283 -11.089 3.023 1.00 0.00 N ATOM 218 CA CYS A 13 5.217 -10.031 2.640 1.00 0.00 C ATOM 219 C CYS A 13 6.587 -10.604 2.286 1.00 0.00 C ATOM 220 O CYS A 13 6.874 -11.771 2.548 1.00 0.00 O ATOM 221 CB CYS A 13 5.366 -9.010 3.782 1.00 0.00 C ATOM 222 SG CYS A 13 4.005 -9.188 4.965 1.00 0.00 S ATOM 0 H CYS A 13 4.702 -11.862 3.540 1.00 0.00 H new ATOM 0 HA CYS A 13 4.811 -9.534 1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.319 -9.158 4.289 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.374 -7.998 3.376 1.00 0.00 H new ATOM 227 N VAL A 14 7.427 -9.762 1.685 1.00 0.00 N ATOM 228 CA VAL A 14 8.772 -10.176 1.289 1.00 0.00 C ATOM 229 C VAL A 14 9.754 -9.017 1.448 1.00 0.00 C ATOM 230 O VAL A 14 9.439 -7.872 1.112 1.00 0.00 O ATOM 231 CB VAL A 14 8.766 -10.642 -0.168 1.00 0.00 C ATOM 232 CG1 VAL A 14 8.408 -9.467 -1.079 1.00 0.00 C ATOM 233 CG2 VAL A 14 10.152 -11.172 -0.536 1.00 0.00 C ATOM 0 H VAL A 14 7.201 -8.793 1.462 1.00 0.00 H new ATOM 0 HA VAL A 14 9.085 -10.998 1.933 1.00 0.00 H new ATOM 0 HB VAL A 14 8.028 -11.434 -0.295 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.404 -9.800 -2.117 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.420 -9.090 -0.815 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.145 -8.673 -0.955 1.00 0.00 H new ATOM 0 HG21 VAL A 14 10.150 -11.505 -1.574 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.890 -10.380 -0.410 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.405 -12.010 0.113 1.00 0.00 H new ATOM 243 N CYS A 15 10.944 -9.326 1.965 1.00 0.00 N ATOM 244 CA CYS A 15 11.974 -8.308 2.171 1.00 0.00 C ATOM 245 C CYS A 15 12.910 -8.230 0.970 1.00 0.00 C ATOM 246 O CYS A 15 13.234 -9.246 0.356 1.00 0.00 O ATOM 247 CB CYS A 15 12.781 -8.633 3.429 1.00 0.00 C ATOM 248 SG CYS A 15 11.774 -8.297 4.896 1.00 0.00 S ATOM 0 H CYS A 15 11.217 -10.267 2.247 1.00 0.00 H new ATOM 0 HA CYS A 15 11.482 -7.343 2.290 1.00 0.00 H new ATOM 0 HB2 CYS A 15 13.088 -9.679 3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.691 -8.034 3.455 1.00 0.00 H new ATOM 253 N VAL A 16 13.345 -7.014 0.640 1.00 0.00 N ATOM 254 CA VAL A 16 14.246 -6.821 -0.490 1.00 0.00 C ATOM 255 C VAL A 16 15.456 -7.744 -0.372 1.00 0.00 C ATOM 256 O VAL A 16 15.881 -7.988 0.744 1.00 0.00 O ATOM 257 CB VAL A 16 14.714 -5.366 -0.544 1.00 0.00 C ATOM 258 CG1 VAL A 16 15.629 -5.074 0.649 1.00 0.00 C ATOM 259 CG2 VAL A 16 15.486 -5.124 -1.844 1.00 0.00 C ATOM 260 OXT VAL A 16 15.938 -8.191 -1.400 1.00 0.00 O ATOM 0 H VAL A 16 13.090 -6.159 1.134 1.00 0.00 H new ATOM 0 HA VAL A 16 13.707 -7.061 -1.406 1.00 0.00 H new ATOM 0 HB VAL A 16 13.846 -4.708 -0.506 1.00 0.00 H new ATOM 0 HG11 VAL A 16 15.961 -4.037 0.608 1.00 0.00 H new ATOM 0 HG12 VAL A 16 15.083 -5.244 1.577 1.00 0.00 H new ATOM 0 HG13 VAL A 16 16.496 -5.734 0.613 1.00 0.00 H new ATOM 0 HG21 VAL A 16 15.819 -4.087 -1.882 1.00 0.00 H new ATOM 0 HG22 VAL A 16 16.352 -5.785 -1.881 1.00 0.00 H new ATOM 0 HG23 VAL A 16 14.837 -5.328 -2.696 1.00 0.00 H new