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= -0.561 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 68:sc= 0.209 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 3.621 6.348 -3.522 1.00 0.00 N ATOM 77 CA CYS A 7 2.992 5.010 -3.714 1.00 0.00 C ATOM 78 C CYS A 7 2.049 5.041 -4.921 1.00 0.00 C ATOM 79 O CYS A 7 1.907 6.050 -5.583 1.00 0.00 O ATOM 80 CB CYS A 7 2.208 4.754 -2.426 1.00 0.00 C ATOM 81 SG CYS A 7 3.358 4.437 -1.063 1.00 0.00 S ATOM 0 HA CYS A 7 3.728 4.229 -3.905 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.582 5.615 -2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.542 3.902 -2.558 1.00 0.00 H new ATOM 86 N ALA A 8 1.406 3.943 -5.214 1.00 0.00 N ATOM 87 CA ALA A 8 0.475 3.914 -6.379 1.00 0.00 C ATOM 88 C ALA A 8 -0.906 4.440 -5.972 1.00 0.00 C ATOM 89 O ALA A 8 -1.082 4.988 -4.903 1.00 0.00 O ATOM 90 CB ALA A 8 0.398 2.446 -6.793 1.00 0.00 C ATOM 0 H ALA A 8 1.485 3.066 -4.698 1.00 0.00 H new ATOM 0 HA ALA A 8 0.820 4.546 -7.197 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.271 2.344 -7.648 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.392 2.092 -7.066 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.018 1.853 -5.961 1.00 0.00 H new ATOM 96 N THR A 9 -1.883 4.278 -6.824 1.00 0.00 N ATOM 97 CA THR A 9 -3.259 4.772 -6.506 1.00 0.00 C ATOM 98 C THR A 9 -3.608 4.522 -5.032 1.00 0.00 C ATOM 99 O THR A 9 -3.255 5.298 -4.165 1.00 0.00 O ATOM 100 CB THR A 9 -4.196 3.980 -7.429 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.507 3.979 -6.879 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.704 2.536 -7.569 1.00 0.00 C ATOM 0 H THR A 9 -1.789 3.823 -7.732 1.00 0.00 H new ATOM 0 HA THR A 9 -3.346 5.847 -6.662 1.00 0.00 H new ATOM 0 HB THR A 9 -4.206 4.449 -8.413 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.108 3.476 -7.467 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.377 1.984 -8.226 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.700 2.533 -7.993 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.685 2.061 -6.588 1.00 0.00 H new ATOM 110 N GLY A 10 -4.306 3.459 -4.736 1.00 0.00 N ATOM 111 CA GLY A 10 -4.672 3.183 -3.318 1.00 0.00 C ATOM 112 C GLY A 10 -3.623 2.267 -2.690 1.00 0.00 C ATOM 113 O GLY A 10 -3.937 1.217 -2.172 1.00 0.00 O ATOM 0 H GLY A 10 -4.638 2.772 -5.413 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.736 4.117 -2.759 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.655 2.715 -3.270 1.00 0.00 H new ATOM 117 N PHE A 11 -2.380 2.662 -2.733 1.00 0.00 N ATOM 118 CA PHE A 11 -1.299 1.847 -2.161 1.00 0.00 C ATOM 119 C PHE A 11 -0.966 2.367 -0.757 1.00 0.00 C ATOM 120 O PHE A 11 -0.607 3.515 -0.583 1.00 0.00 O ATOM 121 CB PHE A 11 -0.150 2.130 -3.114 1.00 0.00 C ATOM 122 CG PHE A 11 0.020 1.018 -4.133 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.029 0.689 -5.003 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.240 0.339 -4.233 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.854 -0.318 -5.963 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.414 -0.663 -5.196 1.00 0.00 C ATOM 127 CZ PHE A 11 0.367 -0.991 -6.060 1.00 0.00 C ATOM 0 H PHE A 11 -2.073 3.539 -3.154 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.532 0.787 -2.062 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.329 3.073 -3.631 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.773 2.248 -2.546 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.972 1.211 -4.934 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.051 0.589 -3.565 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.665 -0.574 -6.629 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.358 -1.182 -5.270 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.501 -1.764 -6.802 1.00 0.00 H new ATOM 137 N MET A 12 -1.094 1.545 0.245 1.00 0.00 N ATOM 138 CA MET A 12 -0.795 2.011 1.629 1.00 0.00 C ATOM 139 C MET A 12 0.608 1.571 2.049 1.00 0.00 C ATOM 140 O MET A 12 0.935 0.400 2.031 1.00 0.00 O ATOM 141 CB MET A 12 -1.853 1.343 2.507 1.00 0.00 C ATOM 142 CG MET A 12 -1.845 1.985 3.896 1.00 0.00 C ATOM 143 SD MET A 12 -3.398 1.610 4.744 1.00 0.00 S ATOM 144 CE MET A 12 -2.805 0.179 5.680 1.00 0.00 C ATOM 0 H MET A 12 -1.392 0.573 0.168 1.00 0.00 H new ATOM 0 HA MET A 12 -0.821 3.098 1.712 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.838 1.449 2.052 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.652 0.275 2.588 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.002 1.610 4.476 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.717 3.064 3.809 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.617 -0.221 6.287 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.456 -0.589 4.989 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.984 0.483 6.329 1.00 0.00 H new ATOM 154 N ARG A 13 1.440 2.503 2.426 1.00 0.00 N ATOM 155 CA ARG A 13 2.823 2.146 2.848 1.00 0.00 C ATOM 156 C ARG A 13 2.791 0.986 3.844 1.00 0.00 C ATOM 157 O ARG A 13 2.060 1.006 4.814 1.00 0.00 O ATOM 158 CB ARG A 13 3.370 3.409 3.514 1.00 0.00 C ATOM 159 CG ARG A 13 4.875 3.507 3.267 1.00 0.00 C ATOM 160 CD ARG A 13 5.127 4.355 2.020 1.00 0.00 C ATOM 161 NE ARG A 13 5.192 5.757 2.513 1.00 0.00 N ATOM 162 CZ ARG A 13 6.110 6.105 3.374 1.00 0.00 C ATOM 163 NH1 ARG A 13 7.330 6.334 2.971 1.00 0.00 N ATOM 164 NH2 ARG A 13 5.808 6.222 4.638 1.00 0.00 N ATOM 0 H ARG A 13 1.220 3.499 2.460 1.00 0.00 H new ATOM 0 HA ARG A 13 3.441 1.825 2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.867 4.290 3.115 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.168 3.385 4.585 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.369 3.953 4.130 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.299 2.512 3.136 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.056 4.066 1.528 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.327 4.230 1.290 1.00 0.00 H new ATOM 0 HE ARG A 13 4.519 6.447 2.178 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.567 6.241 1.983 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.047 6.606 3.644 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.855 6.042 4.953 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.525 6.494 5.311 1.00 0.00 H new ATOM 178 N THR A 14 3.581 -0.026 3.612 1.00 0.00 N ATOM 179 CA THR A 14 3.600 -1.187 4.548 1.00 0.00 C ATOM 180 C THR A 14 4.794 -1.069 5.499 1.00 0.00 C ATOM 181 O THR A 14 5.854 -0.612 5.124 1.00 0.00 O ATOM 182 CB THR A 14 3.745 -2.421 3.655 1.00 0.00 C ATOM 183 OG1 THR A 14 3.521 -2.057 2.300 1.00 0.00 O ATOM 184 CG2 THR A 14 2.723 -3.478 4.075 1.00 0.00 C ATOM 0 H THR A 14 4.214 -0.100 2.816 1.00 0.00 H new ATOM 0 HA THR A 14 2.702 -1.238 5.163 1.00 0.00 H new ATOM 0 HB THR A 14 4.751 -2.827 3.759 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.253 -1.484 1.990 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.826 -4.357 3.439 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.896 -3.759 5.114 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.717 -3.072 3.972 1.00 0.00 H new ATOM 192 N ALA A 15 4.625 -1.475 6.729 1.00 0.00 N ATOM 193 CA ALA A 15 5.745 -1.384 7.711 1.00 0.00 C ATOM 194 C ALA A 15 7.062 -1.826 7.067 1.00 0.00 C ATOM 195 O ALA A 15 8.130 -1.399 7.460 1.00 0.00 O ATOM 196 CB ALA A 15 5.357 -2.340 8.839 1.00 0.00 C ATOM 0 H ALA A 15 3.758 -1.867 7.097 1.00 0.00 H new ATOM 0 HA ALA A 15 5.896 -0.365 8.067 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.132 -2.332 9.606 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.411 -2.022 9.276 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.251 -3.349 8.441 1.00 0.00 H new ATOM 202 N ASP A 16 6.997 -2.676 6.080 1.00 0.00 N ATOM 203 CA ASP A 16 8.249 -3.142 5.417 1.00 0.00 C ATOM 204 C ASP A 16 8.875 -1.998 4.616 1.00 0.00 C ATOM 205 O ASP A 16 9.995 -2.089 4.155 1.00 0.00 O ATOM 206 CB ASP A 16 7.807 -4.269 4.483 1.00 0.00 C ATOM 207 CG ASP A 16 9.038 -4.972 3.910 1.00 0.00 C ATOM 208 OD1 ASP A 16 9.883 -4.287 3.356 1.00 0.00 O ATOM 209 OD2 ASP A 16 9.116 -6.182 4.033 1.00 0.00 O ATOM 0 H ASP A 16 6.134 -3.068 5.704 1.00 0.00 H new ATOM 0 HA ASP A 16 8.998 -3.478 6.135 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.188 -4.983 5.026 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.196 -3.867 3.675 1.00 0.00 H new ATOM 214 N GLY A 17 8.157 -0.922 4.449 1.00 0.00 N ATOM 215 CA GLY A 17 8.705 0.229 3.679 1.00 0.00 C ATOM 216 C GLY A 17 8.335 0.066 2.206 1.00 0.00 C ATOM 217 O GLY A 17 9.147 0.277 1.325 1.00 0.00 O ATOM 0 H GLY A 17 7.213 -0.790 4.813 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.304 1.166 4.066 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.788 0.275 3.792 1.00 0.00 H new ATOM 221 N ARG A 18 7.118 -0.313 1.930 1.00 0.00 N ATOM 222 CA ARG A 18 6.704 -0.495 0.509 1.00 0.00 C ATOM 223 C ARG A 18 5.259 -0.029 0.303 1.00 0.00 C ATOM 224 O ARG A 18 4.477 0.040 1.231 1.00 0.00 O ATOM 225 CB ARG A 18 6.815 -1.997 0.253 1.00 0.00 C ATOM 226 CG ARG A 18 8.278 -2.433 0.366 1.00 0.00 C ATOM 227 CD ARG A 18 8.362 -3.961 0.305 1.00 0.00 C ATOM 228 NE ARG A 18 8.791 -4.270 -1.088 1.00 0.00 N ATOM 229 CZ ARG A 18 9.311 -5.435 -1.368 1.00 0.00 C ATOM 230 NH1 ARG A 18 8.863 -6.509 -0.778 1.00 0.00 N ATOM 231 NH2 ARG A 18 10.279 -5.528 -2.239 1.00 0.00 N ATOM 0 H ARG A 18 6.394 -0.504 2.623 1.00 0.00 H new ATOM 0 HA ARG A 18 7.324 0.088 -0.172 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.206 -2.544 0.972 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.430 -2.236 -0.738 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.863 -1.994 -0.442 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.705 -2.072 1.302 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.077 -4.346 1.032 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.399 -4.418 0.532 1.00 0.00 H new ATOM 0 HE ARG A 18 8.679 -3.572 -1.823 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.106 -6.439 -0.098 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.269 -7.418 -0.997 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.631 -4.690 -2.702 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.684 -6.439 -2.456 1.00 0.00 H new ATOM 245 N CYS A 19 4.903 0.284 -0.912 1.00 0.00 N ATOM 246 CA CYS A 19 3.518 0.739 -1.200 1.00 0.00 C ATOM 247 C CYS A 19 2.658 -0.456 -1.619 1.00 0.00 C ATOM 248 O CYS A 19 2.930 -1.110 -2.606 1.00 0.00 O ATOM 249 CB CYS A 19 3.685 1.717 -2.358 1.00 0.00 C ATOM 250 SG CYS A 19 4.693 3.121 -1.820 1.00 0.00 S ATOM 0 H CYS A 19 5.520 0.243 -1.724 1.00 0.00 H new ATOM 0 HA CYS A 19 3.027 1.195 -0.341 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.158 1.218 -3.204 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.710 2.065 -2.698 1.00 0.00 H new ATOM 255 N LYS A 20 1.622 -0.746 -0.883 1.00 0.00 N ATOM 256 CA LYS A 20 0.751 -1.899 -1.251 1.00 0.00 C ATOM 257 C LYS A 20 -0.696 -1.432 -1.431 1.00 0.00 C ATOM 258 O LYS A 20 -1.234 -0.746 -0.589 1.00 0.00 O ATOM 259 CB LYS A 20 0.862 -2.868 -0.073 1.00 0.00 C ATOM 260 CG LYS A 20 0.635 -4.297 -0.568 1.00 0.00 C ATOM 261 CD LYS A 20 0.051 -5.140 0.566 1.00 0.00 C ATOM 262 CE LYS A 20 1.186 -5.824 1.329 1.00 0.00 C ATOM 263 NZ LYS A 20 0.506 -6.772 2.256 1.00 0.00 N ATOM 0 H LYS A 20 1.340 -0.237 -0.045 1.00 0.00 H new ATOM 0 HA LYS A 20 1.052 -2.363 -2.190 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.845 -2.784 0.390 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.127 -2.615 0.691 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.044 -4.295 -1.421 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.575 -4.729 -0.910 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.527 -4.510 1.241 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.633 -5.887 0.163 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.859 -6.349 0.650 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.788 -5.099 1.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.219 -7.281 2.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.123 -6.243 2.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.054 -7.454 1.706 1.00 0.00 H new ATOM 277 N PRO A 21 -1.280 -1.826 -2.530 1.00 0.00 N ATOM 278 CA PRO A 21 -2.677 -1.442 -2.822 1.00 0.00 C ATOM 279 C PRO A 21 -3.671 -2.191 -1.941 1.00 0.00 C ATOM 280 O PRO A 21 -3.530 -3.365 -1.664 1.00 0.00 O ATOM 281 CB PRO A 21 -2.855 -1.773 -4.297 1.00 0.00 C ATOM 282 CG PRO A 21 -1.799 -2.784 -4.616 1.00 0.00 C ATOM 283 CD PRO A 21 -0.703 -2.662 -3.584 1.00 0.00 C ATOM 0 HA PRO A 21 -2.869 -0.390 -2.612 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.850 -2.172 -4.491 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.743 -0.882 -4.914 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.220 -3.789 -4.607 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.400 -2.615 -5.616 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.410 -3.639 -3.199 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.191 -2.205 -4.008 1.00 0.00 H new ATOM 291 N THR A 22 -4.675 -1.491 -1.495 1.00 0.00 N ATOM 292 CA THR A 22 -5.706 -2.104 -0.615 1.00 0.00 C ATOM 293 C THR A 22 -6.587 -3.067 -1.417 1.00 0.00 C ATOM 294 O THR A 22 -7.093 -4.041 -0.896 1.00 0.00 O ATOM 295 CB THR A 22 -6.524 -0.915 -0.102 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.399 -0.470 -1.130 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.583 0.230 0.294 1.00 0.00 C ATOM 0 H THR A 22 -4.827 -0.505 -1.707 1.00 0.00 H new ATOM 0 HA THR A 22 -5.273 -2.687 0.198 1.00 0.00 H new ATOM 0 HB THR A 22 -7.103 -1.223 0.769 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.926 0.290 -0.805 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.169 1.073 0.658 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.908 -0.109 1.080 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.002 0.540 -0.574 1.00 0.00 H new