USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 9 THR OG1 : rot 180:sc= -0.65 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -160:sc= -1.13 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 3.983 5.915 -3.883 1.00 0.00 N ATOM 77 CA CYS A 7 3.062 4.742 -3.909 1.00 0.00 C ATOM 78 C CYS A 7 2.081 4.858 -5.079 1.00 0.00 C ATOM 79 O CYS A 7 2.017 5.866 -5.754 1.00 0.00 O ATOM 80 CB CYS A 7 2.316 4.796 -2.575 1.00 0.00 C ATOM 81 SG CYS A 7 3.488 4.584 -1.211 1.00 0.00 S ATOM 0 HA CYS A 7 3.597 3.802 -4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.797 5.749 -2.476 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.557 4.014 -2.540 1.00 0.00 H new ATOM 86 N ALA A 8 1.319 3.826 -5.326 1.00 0.00 N ATOM 87 CA ALA A 8 0.345 3.868 -6.455 1.00 0.00 C ATOM 88 C ALA A 8 -1.004 4.420 -5.981 1.00 0.00 C ATOM 89 O ALA A 8 -1.122 4.956 -4.897 1.00 0.00 O ATOM 90 CB ALA A 8 0.203 2.413 -6.904 1.00 0.00 C ATOM 0 H ALA A 8 1.329 2.956 -4.794 1.00 0.00 H new ATOM 0 HA ALA A 8 0.680 4.517 -7.264 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.500 2.356 -7.735 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.174 2.034 -7.223 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.167 1.811 -6.074 1.00 0.00 H new ATOM 96 N THR A 9 -2.016 4.294 -6.795 1.00 0.00 N ATOM 97 CA THR A 9 -3.368 4.811 -6.417 1.00 0.00 C ATOM 98 C THR A 9 -3.669 4.535 -4.937 1.00 0.00 C ATOM 99 O THR A 9 -3.261 5.277 -4.066 1.00 0.00 O ATOM 100 CB THR A 9 -4.354 4.062 -7.325 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.646 4.083 -6.734 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.903 2.609 -7.508 1.00 0.00 C ATOM 0 H THR A 9 -1.967 3.852 -7.713 1.00 0.00 H new ATOM 0 HA THR A 9 -3.438 5.891 -6.545 1.00 0.00 H new ATOM 0 HB THR A 9 -4.384 4.551 -8.299 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.278 3.607 -7.312 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.610 2.087 -8.154 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.913 2.590 -7.963 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.865 2.115 -6.537 1.00 0.00 H new ATOM 110 N GLY A 10 -4.388 3.484 -4.642 1.00 0.00 N ATOM 111 CA GLY A 10 -4.713 3.181 -3.218 1.00 0.00 C ATOM 112 C GLY A 10 -3.633 2.277 -2.628 1.00 0.00 C ATOM 113 O GLY A 10 -3.916 1.215 -2.114 1.00 0.00 O ATOM 0 H GLY A 10 -4.763 2.824 -5.324 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.780 4.106 -2.645 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.686 2.693 -3.152 1.00 0.00 H new ATOM 117 N PHE A 11 -2.397 2.694 -2.696 1.00 0.00 N ATOM 118 CA PHE A 11 -1.288 1.889 -2.158 1.00 0.00 C ATOM 119 C PHE A 11 -0.928 2.406 -0.757 1.00 0.00 C ATOM 120 O PHE A 11 -0.558 3.552 -0.590 1.00 0.00 O ATOM 121 CB PHE A 11 -0.167 2.197 -3.142 1.00 0.00 C ATOM 122 CG PHE A 11 0.032 1.071 -4.144 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.006 0.699 -5.012 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.270 0.422 -4.231 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.799 -0.315 -5.959 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.471 -0.595 -5.172 1.00 0.00 C ATOM 127 CZ PHE A 11 0.437 -0.962 -6.037 1.00 0.00 C ATOM 0 H PHE A 11 -2.114 3.581 -3.113 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.501 0.824 -2.060 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.394 3.121 -3.674 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.761 2.364 -2.595 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.964 1.193 -4.951 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.074 0.708 -3.569 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.597 -0.596 -6.630 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.426 -1.096 -5.229 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.593 -1.745 -6.765 1.00 0.00 H new ATOM 137 N MET A 12 -1.043 1.585 0.249 1.00 0.00 N ATOM 138 CA MET A 12 -0.717 2.050 1.629 1.00 0.00 C ATOM 139 C MET A 12 0.691 1.601 2.023 1.00 0.00 C ATOM 140 O MET A 12 1.055 0.452 1.869 1.00 0.00 O ATOM 141 CB MET A 12 -1.761 1.387 2.529 1.00 0.00 C ATOM 142 CG MET A 12 -1.468 1.731 3.990 1.00 0.00 C ATOM 143 SD MET A 12 -3.025 2.020 4.867 1.00 0.00 S ATOM 144 CE MET A 12 -3.256 3.741 4.358 1.00 0.00 C ATOM 0 H MET A 12 -1.348 0.614 0.177 1.00 0.00 H new ATOM 0 HA MET A 12 -0.737 3.137 1.711 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.760 1.728 2.257 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.744 0.306 2.388 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.918 0.918 4.463 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.837 2.618 4.046 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.177 4.129 4.794 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.412 4.339 4.702 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.319 3.794 3.271 1.00 0.00 H new ATOM 154 N ARG A 13 1.485 2.502 2.531 1.00 0.00 N ATOM 155 CA ARG A 13 2.870 2.132 2.935 1.00 0.00 C ATOM 156 C ARG A 13 2.845 0.919 3.866 1.00 0.00 C ATOM 157 O ARG A 13 2.185 0.920 4.886 1.00 0.00 O ATOM 158 CB ARG A 13 3.410 3.359 3.670 1.00 0.00 C ATOM 159 CG ARG A 13 4.920 3.451 3.469 1.00 0.00 C ATOM 160 CD ARG A 13 5.213 3.665 1.986 1.00 0.00 C ATOM 161 NE ARG A 13 5.609 5.096 1.872 1.00 0.00 N ATOM 162 CZ ARG A 13 6.783 5.485 2.289 1.00 0.00 C ATOM 163 NH1 ARG A 13 7.860 4.883 1.862 1.00 0.00 N ATOM 164 NH2 ARG A 13 6.880 6.476 3.132 1.00 0.00 N ATOM 0 H ARG A 13 1.235 3.479 2.684 1.00 0.00 H new ATOM 0 HA ARG A 13 3.490 1.863 2.080 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.927 4.262 3.296 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.178 3.291 4.733 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.328 4.274 4.056 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.403 2.539 3.820 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.011 3.007 1.643 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.336 3.449 1.376 1.00 0.00 H new ATOM 0 HE ARG A 13 4.962 5.773 1.468 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.784 4.109 1.202 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.777 5.187 2.188 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.038 6.947 3.465 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.797 6.780 3.458 1.00 0.00 H new ATOM 178 N THR A 14 3.564 -0.114 3.526 1.00 0.00 N ATOM 179 CA THR A 14 3.585 -1.325 4.394 1.00 0.00 C ATOM 180 C THR A 14 4.708 -1.209 5.425 1.00 0.00 C ATOM 181 O THR A 14 5.750 -0.642 5.160 1.00 0.00 O ATOM 182 CB THR A 14 3.847 -2.494 3.443 1.00 0.00 C ATOM 183 OG1 THR A 14 4.424 -2.003 2.240 1.00 0.00 O ATOM 184 CG2 THR A 14 2.529 -3.202 3.128 1.00 0.00 C ATOM 0 H THR A 14 4.138 -0.172 2.685 1.00 0.00 H new ATOM 0 HA THR A 14 2.655 -1.455 4.947 1.00 0.00 H new ATOM 0 HB THR A 14 4.532 -3.200 3.913 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.303 -2.663 1.526 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.716 -4.035 2.450 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.088 -3.578 4.051 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.842 -2.499 2.657 1.00 0.00 H new ATOM 192 N ALA A 15 4.502 -1.738 6.600 1.00 0.00 N ATOM 193 CA ALA A 15 5.554 -1.654 7.653 1.00 0.00 C ATOM 194 C ALA A 15 6.929 -1.970 7.060 1.00 0.00 C ATOM 195 O ALA A 15 7.943 -1.501 7.538 1.00 0.00 O ATOM 196 CB ALA A 15 5.161 -2.708 8.689 1.00 0.00 C ATOM 0 H ALA A 15 3.650 -2.225 6.877 1.00 0.00 H new ATOM 0 HA ALA A 15 5.621 -0.657 8.089 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.889 -2.710 9.501 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.173 -2.476 9.088 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.140 -3.691 8.218 1.00 0.00 H new ATOM 202 N ASP A 16 6.973 -2.761 6.025 1.00 0.00 N ATOM 203 CA ASP A 16 8.285 -3.105 5.405 1.00 0.00 C ATOM 204 C ASP A 16 8.842 -1.903 4.640 1.00 0.00 C ATOM 205 O ASP A 16 9.927 -1.949 4.096 1.00 0.00 O ATOM 206 CB ASP A 16 7.982 -4.256 4.446 1.00 0.00 C ATOM 207 CG ASP A 16 8.058 -5.584 5.202 1.00 0.00 C ATOM 208 OD1 ASP A 16 8.900 -5.697 6.077 1.00 0.00 O ATOM 209 OD2 ASP A 16 7.272 -6.464 4.893 1.00 0.00 O ATOM 0 H ASP A 16 6.158 -3.185 5.581 1.00 0.00 H new ATOM 0 HA ASP A 16 9.032 -3.381 6.150 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.991 -4.129 4.011 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.695 -4.254 3.621 1.00 0.00 H new ATOM 214 N GLY A 17 8.106 -0.826 4.592 1.00 0.00 N ATOM 215 CA GLY A 17 8.594 0.379 3.862 1.00 0.00 C ATOM 216 C GLY A 17 8.281 0.234 2.372 1.00 0.00 C ATOM 217 O GLY A 17 9.130 0.440 1.528 1.00 0.00 O ATOM 0 H GLY A 17 7.188 -0.728 5.026 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.118 1.275 4.259 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.668 0.497 4.009 1.00 0.00 H new ATOM 221 N ARG A 18 7.068 -0.118 2.039 1.00 0.00 N ATOM 222 CA ARG A 18 6.712 -0.274 0.599 1.00 0.00 C ATOM 223 C ARG A 18 5.270 0.169 0.347 1.00 0.00 C ATOM 224 O ARG A 18 4.474 0.279 1.255 1.00 0.00 O ATOM 225 CB ARG A 18 6.865 -1.765 0.308 1.00 0.00 C ATOM 226 CG ARG A 18 8.334 -2.085 0.028 1.00 0.00 C ATOM 227 CD ARG A 18 8.560 -3.593 0.153 1.00 0.00 C ATOM 228 NE ARG A 18 9.552 -3.921 -0.907 1.00 0.00 N ATOM 229 CZ ARG A 18 10.815 -4.042 -0.602 1.00 0.00 C ATOM 230 NH1 ARG A 18 11.165 -4.652 0.497 1.00 0.00 N ATOM 231 NH2 ARG A 18 11.729 -3.551 -1.395 1.00 0.00 N ATOM 0 H ARG A 18 6.312 -0.303 2.698 1.00 0.00 H new ATOM 0 HA ARG A 18 7.347 0.338 -0.042 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.510 -2.350 1.157 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.252 -2.043 -0.549 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.607 -1.747 -0.972 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.974 -1.551 0.730 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.937 -3.855 1.142 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.631 -4.145 0.009 1.00 0.00 H new ATOM 0 HE ARG A 18 9.245 -4.051 -1.871 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.451 -5.034 1.118 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.152 -4.747 0.736 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.456 -3.073 -2.253 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.716 -3.646 -1.156 1.00 0.00 H new ATOM 245 N CYS A 19 4.932 0.418 -0.887 1.00 0.00 N ATOM 246 CA CYS A 19 3.552 0.850 -1.223 1.00 0.00 C ATOM 247 C CYS A 19 2.715 -0.363 -1.641 1.00 0.00 C ATOM 248 O CYS A 19 3.037 -1.055 -2.587 1.00 0.00 O ATOM 249 CB CYS A 19 3.749 1.805 -2.395 1.00 0.00 C ATOM 250 SG CYS A 19 4.792 3.189 -1.871 1.00 0.00 S ATOM 0 H CYS A 19 5.563 0.339 -1.685 1.00 0.00 H new ATOM 0 HA CYS A 19 3.028 1.317 -0.389 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.213 1.282 -3.231 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.785 2.174 -2.745 1.00 0.00 H new ATOM 255 N LYS A 20 1.644 -0.629 -0.945 1.00 0.00 N ATOM 256 CA LYS A 20 0.792 -1.798 -1.307 1.00 0.00 C ATOM 257 C LYS A 20 -0.662 -1.354 -1.489 1.00 0.00 C ATOM 258 O LYS A 20 -1.205 -0.662 -0.655 1.00 0.00 O ATOM 259 CB LYS A 20 0.916 -2.756 -0.120 1.00 0.00 C ATOM 260 CG LYS A 20 0.418 -4.144 -0.524 1.00 0.00 C ATOM 261 CD LYS A 20 0.167 -4.982 0.732 1.00 0.00 C ATOM 262 CE LYS A 20 -0.796 -6.124 0.401 1.00 0.00 C ATOM 263 NZ LYS A 20 0.081 -7.278 0.057 1.00 0.00 N ATOM 0 H LYS A 20 1.322 -0.088 -0.142 1.00 0.00 H new ATOM 0 HA LYS A 20 1.101 -2.264 -2.243 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.954 -2.813 0.207 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.336 -2.382 0.724 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.500 -4.058 -1.106 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.154 -4.635 -1.161 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.108 -5.383 1.108 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.251 -4.357 1.521 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.440 -6.356 1.249 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.448 -5.862 -0.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.507 -8.102 -0.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.677 -7.030 -0.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.686 -7.509 0.871 1.00 0.00 H new ATOM 277 N PRO A 21 -1.247 -1.772 -2.576 1.00 0.00 N ATOM 278 CA PRO A 21 -2.649 -1.409 -2.865 1.00 0.00 C ATOM 279 C PRO A 21 -3.620 -2.169 -1.966 1.00 0.00 C ATOM 280 O PRO A 21 -3.513 -3.364 -1.768 1.00 0.00 O ATOM 281 CB PRO A 21 -2.828 -1.755 -4.336 1.00 0.00 C ATOM 282 CG PRO A 21 -1.760 -2.756 -4.650 1.00 0.00 C ATOM 283 CD PRO A 21 -0.667 -2.620 -3.618 1.00 0.00 C ATOM 0 HA PRO A 21 -2.860 -0.358 -2.668 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.819 -2.168 -4.523 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.729 -0.868 -4.962 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.170 -3.766 -4.638 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.362 -2.586 -5.650 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.374 -3.592 -3.221 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.228 -2.167 -4.045 1.00 0.00 H new ATOM 291 N THR A 22 -4.562 -1.460 -1.411 1.00 0.00 N ATOM 292 CA THR A 22 -5.559 -2.090 -0.503 1.00 0.00 C ATOM 293 C THR A 22 -6.450 -3.064 -1.277 1.00 0.00 C ATOM 294 O THR A 22 -6.858 -4.087 -0.764 1.00 0.00 O ATOM 295 CB THR A 22 -6.382 -0.917 0.038 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.273 -0.463 -0.973 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.446 0.228 0.443 1.00 0.00 C ATOM 0 H THR A 22 -4.685 -0.457 -1.550 1.00 0.00 H new ATOM 0 HA THR A 22 -5.089 -2.667 0.293 1.00 0.00 H new ATOM 0 HB THR A 22 -6.950 -1.244 0.909 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.803 0.287 -0.630 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.035 1.061 0.827 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.760 -0.119 1.216 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.876 0.557 -0.426 1.00 0.00 H new