USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=4 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= -0.56! USER MOD Single : A 12 MET CE :methyl -106:sc= -0.12 (180deg=-0.986) USER MOD Single : A 14 THR OG1 : rot -110:sc= -1.17 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 68:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 3.944 6.171 -3.772 1.00 0.00 N ATOM 77 CA CYS A 7 3.237 4.867 -3.938 1.00 0.00 C ATOM 78 C CYS A 7 2.247 4.944 -5.105 1.00 0.00 C ATOM 79 O CYS A 7 2.278 5.864 -5.897 1.00 0.00 O ATOM 80 CB CYS A 7 2.498 4.649 -2.619 1.00 0.00 C ATOM 81 SG CYS A 7 3.702 4.439 -1.285 1.00 0.00 S ATOM 0 HA CYS A 7 3.923 4.050 -4.161 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.849 5.499 -2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.858 3.769 -2.689 1.00 0.00 H new ATOM 86 N ALA A 8 1.369 3.982 -5.218 1.00 0.00 N ATOM 87 CA ALA A 8 0.381 4.003 -6.335 1.00 0.00 C ATOM 88 C ALA A 8 -0.966 4.543 -5.844 1.00 0.00 C ATOM 89 O ALA A 8 -1.085 5.032 -4.740 1.00 0.00 O ATOM 90 CB ALA A 8 0.249 2.548 -6.783 1.00 0.00 C ATOM 0 H ALA A 8 1.294 3.185 -4.586 1.00 0.00 H new ATOM 0 HA ALA A 8 0.700 4.649 -7.153 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.464 2.484 -7.605 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.220 2.180 -7.115 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.103 1.941 -5.949 1.00 0.00 H new ATOM 96 N THR A 9 -1.978 4.462 -6.667 1.00 0.00 N ATOM 97 CA THR A 9 -3.325 4.976 -6.266 1.00 0.00 C ATOM 98 C THR A 9 -3.645 4.614 -4.807 1.00 0.00 C ATOM 99 O THR A 9 -3.221 5.286 -3.887 1.00 0.00 O ATOM 100 CB THR A 9 -4.317 4.302 -7.224 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.613 4.311 -6.640 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.890 2.856 -7.495 1.00 0.00 C ATOM 0 H THR A 9 -1.931 4.061 -7.604 1.00 0.00 H new ATOM 0 HA THR A 9 -3.374 6.063 -6.327 1.00 0.00 H new ATOM 0 HB THR A 9 -4.332 4.850 -8.166 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.250 3.883 -7.250 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.601 2.388 -8.176 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.897 2.848 -7.945 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.867 2.301 -6.557 1.00 0.00 H new ATOM 110 N GLY A 10 -4.402 3.572 -4.583 1.00 0.00 N ATOM 111 CA GLY A 10 -4.751 3.191 -3.185 1.00 0.00 C ATOM 112 C GLY A 10 -3.674 2.267 -2.615 1.00 0.00 C ATOM 113 O GLY A 10 -3.962 1.191 -2.136 1.00 0.00 O ATOM 0 H GLY A 10 -4.793 2.970 -5.308 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.841 4.084 -2.567 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.719 2.691 -3.166 1.00 0.00 H new ATOM 117 N PHE A 11 -2.437 2.683 -2.662 1.00 0.00 N ATOM 118 CA PHE A 11 -1.335 1.861 -2.140 1.00 0.00 C ATOM 119 C PHE A 11 -0.982 2.337 -0.726 1.00 0.00 C ATOM 120 O PHE A 11 -0.605 3.474 -0.525 1.00 0.00 O ATOM 121 CB PHE A 11 -0.207 2.184 -3.106 1.00 0.00 C ATOM 122 CG PHE A 11 -0.025 1.083 -4.136 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.078 0.739 -4.995 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.209 0.430 -4.258 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.894 -0.256 -5.966 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.391 -0.558 -5.233 1.00 0.00 C ATOM 127 CZ PHE A 11 0.339 -0.901 -6.085 1.00 0.00 C ATOM 0 H PHE A 11 -2.149 3.581 -3.052 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.555 0.795 -2.073 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.418 3.126 -3.612 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.721 2.322 -2.551 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.031 1.240 -4.909 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.023 0.690 -3.597 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.708 -0.524 -6.623 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.345 -1.055 -5.326 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.479 -1.665 -6.836 1.00 0.00 H new ATOM 137 N MET A 12 -1.110 1.488 0.254 1.00 0.00 N ATOM 138 CA MET A 12 -0.794 1.915 1.645 1.00 0.00 C ATOM 139 C MET A 12 0.608 1.449 2.037 1.00 0.00 C ATOM 140 O MET A 12 0.876 0.270 2.148 1.00 0.00 O ATOM 141 CB MET A 12 -1.848 1.233 2.517 1.00 0.00 C ATOM 142 CG MET A 12 -1.915 1.930 3.877 1.00 0.00 C ATOM 143 SD MET A 12 -3.582 2.585 4.139 1.00 0.00 S ATOM 144 CE MET A 12 -4.444 0.996 4.199 1.00 0.00 C ATOM 0 H MET A 12 -1.418 0.521 0.153 1.00 0.00 H new ATOM 0 HA MET A 12 -0.810 2.999 1.757 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.821 1.273 2.028 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.600 0.180 2.648 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.660 1.227 4.670 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.185 2.738 3.920 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.002 0.849 3.274 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.717 0.192 4.316 1.00 0.00 H new ATOM 0 HE3 MET A 12 -5.133 0.988 5.043 1.00 0.00 H new ATOM 154 N ARG A 13 1.505 2.372 2.248 1.00 0.00 N ATOM 155 CA ARG A 13 2.891 1.989 2.634 1.00 0.00 C ATOM 156 C ARG A 13 2.856 0.873 3.680 1.00 0.00 C ATOM 157 O ARG A 13 2.203 0.985 4.698 1.00 0.00 O ATOM 158 CB ARG A 13 3.502 3.259 3.222 1.00 0.00 C ATOM 159 CG ARG A 13 3.870 4.216 2.088 1.00 0.00 C ATOM 160 CD ARG A 13 5.383 4.443 2.083 1.00 0.00 C ATOM 161 NE ARG A 13 5.545 5.922 2.098 1.00 0.00 N ATOM 162 CZ ARG A 13 6.582 6.459 2.679 1.00 0.00 C ATOM 163 NH1 ARG A 13 7.731 5.839 2.670 1.00 0.00 N ATOM 164 NH2 ARG A 13 6.471 7.617 3.269 1.00 0.00 N ATOM 0 H ARG A 13 1.338 3.375 2.170 1.00 0.00 H new ATOM 0 HA ARG A 13 3.469 1.614 1.789 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.795 3.736 3.900 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.388 3.013 3.807 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.550 3.803 1.131 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.350 5.165 2.215 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.855 3.984 2.952 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.846 4.003 1.200 1.00 0.00 H new ATOM 0 HE ARG A 13 4.845 6.516 1.654 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.818 4.934 2.208 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.541 6.260 3.125 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.574 8.102 3.276 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.281 8.038 3.724 1.00 0.00 H new ATOM 178 N THR A 14 3.556 -0.199 3.440 1.00 0.00 N ATOM 179 CA THR A 14 3.563 -1.318 4.424 1.00 0.00 C ATOM 180 C THR A 14 4.691 -1.112 5.436 1.00 0.00 C ATOM 181 O THR A 14 5.751 -0.624 5.103 1.00 0.00 O ATOM 182 CB THR A 14 3.809 -2.576 3.592 1.00 0.00 C ATOM 183 OG1 THR A 14 4.687 -2.268 2.518 1.00 0.00 O ATOM 184 CG2 THR A 14 2.480 -3.089 3.034 1.00 0.00 C ATOM 0 H THR A 14 4.124 -0.350 2.606 1.00 0.00 H new ATOM 0 HA THR A 14 2.633 -1.383 4.989 1.00 0.00 H new ATOM 0 HB THR A 14 4.258 -3.345 4.221 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.193 -2.301 1.672 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.657 -3.986 2.441 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.807 -3.325 3.858 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.029 -2.321 2.405 1.00 0.00 H new ATOM 192 N ALA A 15 4.467 -1.473 6.671 1.00 0.00 N ATOM 193 CA ALA A 15 5.520 -1.292 7.712 1.00 0.00 C ATOM 194 C ALA A 15 6.897 -1.677 7.162 1.00 0.00 C ATOM 195 O ALA A 15 7.913 -1.181 7.608 1.00 0.00 O ATOM 196 CB ALA A 15 5.117 -2.229 8.850 1.00 0.00 C ATOM 0 H ALA A 15 3.597 -1.887 7.005 1.00 0.00 H new ATOM 0 HA ALA A 15 5.594 -0.255 8.040 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.845 -2.154 9.658 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.132 -1.947 9.222 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.087 -3.255 8.483 1.00 0.00 H new ATOM 202 N ASP A 16 6.941 -2.555 6.200 1.00 0.00 N ATOM 203 CA ASP A 16 8.258 -2.965 5.630 1.00 0.00 C ATOM 204 C ASP A 16 8.867 -1.808 4.835 1.00 0.00 C ATOM 205 O ASP A 16 10.046 -1.797 4.537 1.00 0.00 O ATOM 206 CB ASP A 16 7.941 -4.142 4.708 1.00 0.00 C ATOM 207 CG ASP A 16 8.299 -5.451 5.414 1.00 0.00 C ATOM 208 OD1 ASP A 16 8.138 -5.513 6.622 1.00 0.00 O ATOM 209 OD2 ASP A 16 8.729 -6.369 4.735 1.00 0.00 O ATOM 0 H ASP A 16 6.126 -3.006 5.784 1.00 0.00 H new ATOM 0 HA ASP A 16 8.978 -3.237 6.402 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.884 -4.136 4.443 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.503 -4.052 3.778 1.00 0.00 H new ATOM 214 N GLY A 17 8.071 -0.833 4.494 1.00 0.00 N ATOM 215 CA GLY A 17 8.596 0.327 3.723 1.00 0.00 C ATOM 216 C GLY A 17 8.264 0.147 2.242 1.00 0.00 C ATOM 217 O GLY A 17 9.067 0.440 1.378 1.00 0.00 O ATOM 0 H GLY A 17 7.077 -0.790 4.717 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.157 1.253 4.095 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.675 0.409 3.858 1.00 0.00 H new ATOM 221 N ARG A 18 7.088 -0.333 1.937 1.00 0.00 N ATOM 222 CA ARG A 18 6.719 -0.528 0.503 1.00 0.00 C ATOM 223 C ARG A 18 5.279 -0.078 0.247 1.00 0.00 C ATOM 224 O ARG A 18 4.459 -0.039 1.141 1.00 0.00 O ATOM 225 CB ARG A 18 6.859 -2.028 0.253 1.00 0.00 C ATOM 226 CG ARG A 18 8.307 -2.454 0.503 1.00 0.00 C ATOM 227 CD ARG A 18 9.233 -1.686 -0.442 1.00 0.00 C ATOM 228 NE ARG A 18 10.041 -2.733 -1.126 1.00 0.00 N ATOM 229 CZ ARG A 18 11.335 -2.771 -0.960 1.00 0.00 C ATOM 230 NH1 ARG A 18 11.853 -2.459 0.197 1.00 0.00 N ATOM 231 NH2 ARG A 18 12.111 -3.120 -1.949 1.00 0.00 N ATOM 0 H ARG A 18 6.371 -0.597 2.613 1.00 0.00 H new ATOM 0 HA ARG A 18 7.354 0.060 -0.160 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.187 -2.581 0.910 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.571 -2.265 -0.771 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.582 -2.257 1.539 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.415 -3.527 0.343 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.663 -1.096 -1.160 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.870 -0.992 0.107 1.00 0.00 H new ATOM 0 HE ARG A 18 9.583 -3.421 -1.724 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.247 -2.186 0.970 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.864 -2.488 0.328 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.707 -3.364 -2.853 1.00 0.00 H new ATOM 0 HH22 ARG A 18 13.122 -3.149 -1.818 1.00 0.00 H new ATOM 245 N CYS A 19 4.973 0.260 -0.974 1.00 0.00 N ATOM 246 CA CYS A 19 3.599 0.711 -1.317 1.00 0.00 C ATOM 247 C CYS A 19 2.743 -0.486 -1.744 1.00 0.00 C ATOM 248 O CYS A 19 3.031 -1.152 -2.719 1.00 0.00 O ATOM 249 CB CYS A 19 3.821 1.666 -2.484 1.00 0.00 C ATOM 250 SG CYS A 19 4.937 2.993 -1.965 1.00 0.00 S ATOM 0 H CYS A 19 5.626 0.242 -1.758 1.00 0.00 H new ATOM 0 HA CYS A 19 3.075 1.180 -0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.245 1.129 -3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.870 2.083 -2.814 1.00 0.00 H new ATOM 255 N LYS A 20 1.690 -0.764 -1.023 1.00 0.00 N ATOM 256 CA LYS A 20 0.819 -1.917 -1.391 1.00 0.00 C ATOM 257 C LYS A 20 -0.639 -1.458 -1.512 1.00 0.00 C ATOM 258 O LYS A 20 -1.153 -0.797 -0.634 1.00 0.00 O ATOM 259 CB LYS A 20 0.974 -2.912 -0.241 1.00 0.00 C ATOM 260 CG LYS A 20 2.007 -3.974 -0.620 1.00 0.00 C ATOM 261 CD LYS A 20 1.354 -5.026 -1.517 1.00 0.00 C ATOM 262 CE LYS A 20 1.602 -6.419 -0.934 1.00 0.00 C ATOM 263 NZ LYS A 20 1.688 -7.320 -2.117 1.00 0.00 N ATOM 0 H LYS A 20 1.396 -0.243 -0.197 1.00 0.00 H new ATOM 0 HA LYS A 20 1.095 -2.356 -2.350 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.287 -2.392 0.664 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.016 -3.383 -0.022 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.847 -3.511 -1.138 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.406 -4.445 0.278 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.283 -4.838 -1.595 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.763 -4.964 -2.525 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.522 -6.445 -0.350 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.793 -6.718 -0.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.857 -8.296 -1.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.796 -7.280 -2.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.471 -7.015 -2.730 1.00 0.00 H new ATOM 277 N PRO A 21 -1.258 -1.828 -2.599 1.00 0.00 N ATOM 278 CA PRO A 21 -2.668 -1.447 -2.836 1.00 0.00 C ATOM 279 C PRO A 21 -3.625 -2.232 -1.944 1.00 0.00 C ATOM 280 O PRO A 21 -3.505 -3.428 -1.763 1.00 0.00 O ATOM 281 CB PRO A 21 -2.889 -1.736 -4.314 1.00 0.00 C ATOM 282 CG PRO A 21 -1.837 -2.731 -4.694 1.00 0.00 C ATOM 283 CD PRO A 21 -0.711 -2.632 -3.693 1.00 0.00 C ATOM 0 HA PRO A 21 -2.864 -0.403 -2.591 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.888 -2.136 -4.490 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.801 -0.827 -4.908 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.252 -3.739 -4.701 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.470 -2.530 -5.700 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.403 -3.618 -3.345 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.168 -2.159 -4.131 1.00 0.00 H new ATOM 291 N THR A 22 -4.573 -1.538 -1.382 1.00 0.00 N ATOM 292 CA THR A 22 -5.565 -2.183 -0.479 1.00 0.00 C ATOM 293 C THR A 22 -6.537 -3.047 -1.289 1.00 0.00 C ATOM 294 O THR A 22 -7.738 -2.868 -1.229 1.00 0.00 O ATOM 295 CB THR A 22 -6.304 -1.010 0.175 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.238 -0.470 -0.750 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.302 0.080 0.576 1.00 0.00 C ATOM 0 H THR A 22 -4.705 -0.535 -1.512 1.00 0.00 H new ATOM 0 HA THR A 22 -5.099 -2.840 0.255 1.00 0.00 H new ATOM 0 HB THR A 22 -6.825 -1.365 1.064 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.955 -1.119 -0.907 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.834 0.910 1.040 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.582 -0.330 1.284 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.777 0.436 -0.311 1.00 0.00 H new