USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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+ -159:sc= -0.135 (180deg=-0.545) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 4 4.047 -2.294 -1.594 1.00 0.00 N ATOM 60 CA PHE A 4 2.893 -3.129 -1.718 1.00 0.00 C ATOM 61 C PHE A 4 1.642 -2.302 -1.852 1.00 0.00 C ATOM 62 O PHE A 4 1.508 -1.247 -1.219 1.00 0.00 O ATOM 63 CB PHE A 4 2.788 -4.139 -0.566 1.00 0.00 C ATOM 64 CG PHE A 4 2.917 -3.576 0.837 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.168 -3.408 1.419 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.796 -3.239 1.576 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.295 -2.916 2.700 1.00 0.00 C ATOM 68 CE2 PHE A 4 1.916 -2.744 2.861 1.00 0.00 C ATOM 69 CZ PHE A 4 3.167 -2.582 3.424 1.00 0.00 C ATOM 0 HA PHE A 4 3.006 -3.711 -2.633 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.827 -4.647 -0.643 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.561 -4.896 -0.703 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.054 -3.667 0.859 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.815 -3.365 1.143 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.275 -2.792 3.137 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.032 -2.484 3.425 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.263 -2.195 4.428 1.00 0.00 H new ATOM 79 N ARG A 5 0.741 -2.765 -2.668 1.00 0.00 N ATOM 80 CA ARG A 5 -0.480 -2.057 -2.925 1.00 0.00 C ATOM 81 C ARG A 5 -1.561 -2.512 -1.979 1.00 0.00 C ATOM 82 O ARG A 5 -1.812 -3.709 -1.827 1.00 0.00 O ATOM 83 CB ARG A 5 -0.914 -2.220 -4.394 1.00 0.00 C ATOM 84 CG ARG A 5 -2.302 -1.671 -4.727 1.00 0.00 C ATOM 85 CD ARG A 5 -2.624 -1.848 -6.208 1.00 0.00 C ATOM 86 NE ARG A 5 -4.049 -1.604 -6.504 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.536 -1.173 -7.681 1.00 0.00 C ATOM 88 NH1 ARG A 5 -3.710 -0.858 -8.672 1.00 0.00 N ATOM 89 NH2 ARG A 5 -5.850 -1.074 -7.859 1.00 0.00 N ATOM 0 H ARG A 5 0.832 -3.645 -3.175 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.306 -0.995 -2.752 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.182 -1.722 -5.030 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.889 -3.280 -4.648 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.053 -2.183 -4.125 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.350 -0.614 -4.465 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.011 -1.164 -6.795 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.359 -2.859 -6.517 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.719 -1.776 -5.755 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.702 -0.943 -8.542 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.084 -0.532 -9.563 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.487 -1.325 -7.103 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.221 -0.747 -8.751 1.00 0.00 H new ATOM 103 N VAL A 6 -2.179 -1.578 -1.334 1.00 0.00 N ATOM 104 CA VAL A 6 -3.246 -1.866 -0.438 1.00 0.00 C ATOM 105 C VAL A 6 -4.468 -1.154 -0.944 1.00 0.00 C ATOM 106 O VAL A 6 -4.413 0.041 -1.246 1.00 0.00 O ATOM 107 CB VAL A 6 -2.941 -1.403 1.019 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.085 -1.770 1.963 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.633 -1.995 1.524 1.00 0.00 C ATOM 0 H VAL A 6 -1.955 -0.586 -1.416 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.392 -2.946 -0.403 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.841 -0.318 1.001 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.845 -1.435 2.972 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.002 -1.286 1.628 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.224 -2.851 1.963 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.448 -1.653 2.543 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.698 -3.083 1.512 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.815 -1.673 0.879 1.00 0.00 H new ATOM 119 N CYS A 7 -5.521 -1.871 -1.102 1.00 0.00 N ATOM 120 CA CYS A 7 -6.753 -1.292 -1.490 1.00 0.00 C ATOM 121 C CYS A 7 -7.671 -1.349 -0.316 1.00 0.00 C ATOM 122 O CYS A 7 -8.126 -2.414 0.092 1.00 0.00 O ATOM 123 CB CYS A 7 -7.344 -2.000 -2.704 1.00 0.00 C ATOM 124 SG CYS A 7 -6.344 -1.832 -4.220 1.00 0.00 S ATOM 0 H CYS A 7 -5.551 -2.881 -0.965 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.602 -0.255 -1.791 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.460 -3.059 -2.473 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.342 -1.603 -2.893 1.00 0.00 H new ATOM 129 N TYR A 8 -7.917 -0.217 0.244 1.00 0.00 N ATOM 130 CA TYR A 8 -8.706 -0.122 1.414 1.00 0.00 C ATOM 131 C TYR A 8 -9.996 0.538 1.029 1.00 0.00 C ATOM 132 O TYR A 8 -9.993 1.707 0.651 1.00 0.00 O ATOM 133 CB TYR A 8 -7.964 0.720 2.446 1.00 0.00 C ATOM 134 CG TYR A 8 -8.488 0.580 3.852 1.00 0.00 C ATOM 135 CD1 TYR A 8 -9.526 1.374 4.322 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.935 -0.353 4.714 1.00 0.00 C ATOM 137 CE1 TYR A 8 -9.993 1.236 5.610 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.397 -0.493 5.999 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.423 0.300 6.443 1.00 0.00 C ATOM 140 OH TYR A 8 -9.887 0.160 7.724 1.00 0.00 O ATOM 0 H TYR A 8 -7.571 0.677 -0.104 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.901 -1.104 1.846 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.910 0.443 2.434 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.021 1.768 2.152 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.973 2.109 3.669 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.127 -0.981 4.369 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.801 1.858 5.964 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.954 -1.225 6.658 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.380 -0.543 8.181 1.00 0.00 H new ATOM 150 N ARG A 9 -11.081 -0.232 1.040 1.00 0.00 N ATOM 151 CA ARG A 9 -12.414 0.271 0.670 1.00 0.00 C ATOM 152 C ARG A 9 -12.478 0.667 -0.799 1.00 0.00 C ATOM 153 O ARG A 9 -13.366 1.407 -1.218 1.00 0.00 O ATOM 154 CB ARG A 9 -12.820 1.449 1.565 1.00 0.00 C ATOM 155 CG ARG A 9 -13.223 1.050 2.965 1.00 0.00 C ATOM 156 CD ARG A 9 -14.545 0.314 2.943 1.00 0.00 C ATOM 157 NE ARG A 9 -15.591 1.135 2.300 1.00 0.00 N ATOM 158 CZ ARG A 9 -16.719 0.663 1.767 1.00 0.00 C ATOM 159 NH1 ARG A 9 -16.990 -0.635 1.824 1.00 0.00 N ATOM 160 NH2 ARG A 9 -17.576 1.497 1.172 1.00 0.00 N ATOM 0 H ARG A 9 -11.069 -1.217 1.303 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.124 -0.542 0.824 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.988 2.150 1.624 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.650 1.978 1.097 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.454 0.416 3.405 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.303 1.937 3.594 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.433 -0.628 2.405 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.845 0.066 3.961 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.439 2.143 2.260 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.335 -1.273 2.276 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.853 -0.994 1.416 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.368 2.494 1.125 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.439 1.136 0.764 1.00 0.00 H new ATOM 174 N GLY A 10 -11.563 0.145 -1.583 1.00 0.00 N ATOM 175 CA GLY A 10 -11.499 0.490 -2.982 1.00 0.00 C ATOM 176 C GLY A 10 -10.495 1.590 -3.238 1.00 0.00 C ATOM 177 O GLY A 10 -10.193 1.913 -4.390 1.00 0.00 O ATOM 0 H GLY A 10 -10.854 -0.520 -1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.229 -0.392 -3.563 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.484 0.808 -3.324 1.00 0.00 H new ATOM 181 N ILE A 11 -9.988 2.175 -2.170 1.00 0.00 N ATOM 182 CA ILE A 11 -8.983 3.205 -2.271 1.00 0.00 C ATOM 183 C ILE A 11 -7.633 2.518 -2.305 1.00 0.00 C ATOM 184 O ILE A 11 -7.196 1.937 -1.306 1.00 0.00 O ATOM 185 CB ILE A 11 -9.044 4.198 -1.069 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.455 4.812 -0.927 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.984 5.296 -1.203 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.942 5.578 -2.146 1.00 0.00 C ATOM 0 H ILE A 11 -10.262 1.948 -1.214 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.154 3.791 -3.174 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.828 3.633 -0.162 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.164 4.013 -0.711 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.459 5.483 -0.068 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.051 5.972 -0.351 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.993 4.843 -1.230 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.153 5.854 -2.124 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.940 5.972 -1.953 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.260 6.403 -2.354 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.976 4.909 -3.006 1.00 0.00 H new ATOM 200 N CYS A 12 -7.011 2.528 -3.442 1.00 0.00 N ATOM 201 CA CYS A 12 -5.766 1.829 -3.613 1.00 0.00 C ATOM 202 C CYS A 12 -4.585 2.756 -3.525 1.00 0.00 C ATOM 203 O CYS A 12 -4.545 3.817 -4.163 1.00 0.00 O ATOM 204 CB CYS A 12 -5.749 1.068 -4.925 1.00 0.00 C ATOM 205 SG CYS A 12 -7.091 -0.158 -5.091 1.00 0.00 S ATOM 0 H CYS A 12 -7.344 3.015 -4.274 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.684 1.114 -2.795 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.818 1.780 -5.747 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.791 0.558 -5.025 1.00 0.00 H new ATOM 210 N TYR A 13 -3.647 2.367 -2.726 1.00 0.00 N ATOM 211 CA TYR A 13 -2.434 3.094 -2.534 1.00 0.00 C ATOM 212 C TYR A 13 -1.291 2.123 -2.389 1.00 0.00 C ATOM 213 O TYR A 13 -1.517 0.919 -2.232 1.00 0.00 O ATOM 214 CB TYR A 13 -2.542 4.004 -1.297 1.00 0.00 C ATOM 215 CG TYR A 13 -2.974 3.303 -0.020 1.00 0.00 C ATOM 216 CD1 TYR A 13 -2.081 2.551 0.722 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.281 3.403 0.440 1.00 0.00 C ATOM 218 CE1 TYR A 13 -2.470 1.923 1.872 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.678 2.775 1.598 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.766 2.037 2.311 1.00 0.00 C ATOM 221 OH TYR A 13 -4.148 1.407 3.469 1.00 0.00 O ATOM 0 H TYR A 13 -3.704 1.512 -2.173 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.251 3.731 -3.400 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.574 4.475 -1.125 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.251 4.803 -1.513 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.059 2.458 0.387 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.998 3.984 -0.121 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.758 1.337 2.435 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.698 2.862 1.943 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.096 1.587 3.642 1.00 0.00 H new ATOM 231 N ARG A 14 -0.089 2.613 -2.438 1.00 0.00 N ATOM 232 CA ARG A 14 1.050 1.767 -2.247 1.00 0.00 C ATOM 233 C ARG A 14 1.794 2.183 -1.002 1.00 0.00 C ATOM 234 O ARG A 14 1.978 3.383 -0.742 1.00 0.00 O ATOM 235 CB ARG A 14 1.993 1.737 -3.477 1.00 0.00 C ATOM 236 CG ARG A 14 2.624 3.076 -3.856 1.00 0.00 C ATOM 237 CD ARG A 14 3.632 2.923 -4.996 1.00 0.00 C ATOM 238 NE ARG A 14 3.021 2.410 -6.237 1.00 0.00 N ATOM 239 CZ ARG A 14 3.682 2.147 -7.378 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.996 2.340 -7.459 1.00 0.00 N ATOM 241 NH2 ARG A 14 3.021 1.689 -8.440 1.00 0.00 N ATOM 0 H ARG A 14 0.128 3.595 -2.609 1.00 0.00 H new ATOM 0 HA ARG A 14 0.682 0.748 -2.125 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.792 1.021 -3.283 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.432 1.364 -4.334 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.843 3.776 -4.152 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.121 3.504 -2.985 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.095 3.889 -5.197 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.428 2.247 -4.682 1.00 0.00 H new ATOM 0 HE ARG A 14 2.015 2.241 -6.229 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.511 2.690 -6.651 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.489 2.138 -8.329 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.014 1.538 -8.388 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.522 1.489 -9.306 1.00 0.00 H new ATOM 255 N LYS A 15 2.144 1.222 -0.209 1.00 0.00 N ATOM 256 CA LYS A 15 2.944 1.442 0.951 1.00 0.00 C ATOM 257 C LYS A 15 4.322 0.930 0.684 1.00 0.00 C ATOM 258 O LYS A 15 4.486 -0.216 0.271 1.00 0.00 O ATOM 259 CB LYS A 15 2.362 0.761 2.181 1.00 0.00 C ATOM 260 CG LYS A 15 1.178 1.486 2.752 1.00 0.00 C ATOM 261 CD LYS A 15 0.723 0.873 4.048 1.00 0.00 C ATOM 262 CE LYS A 15 -0.278 1.775 4.743 1.00 0.00 C ATOM 263 NZ LYS A 15 0.297 3.085 5.124 1.00 0.00 N ATOM 0 H LYS A 15 1.878 0.248 -0.352 1.00 0.00 H new ATOM 0 HA LYS A 15 2.968 2.512 1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.067 -0.255 1.920 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.135 0.682 2.945 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.436 2.532 2.915 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.359 1.468 2.033 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.272 -0.101 3.857 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.582 0.705 4.698 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.133 1.936 4.086 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.652 1.274 5.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.277 3.509 5.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.271 2.951 5.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.301 3.716 4.297 1.00 0.00 H new