USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 4 4.110 -2.342 -1.449 1.00 0.00 N ATOM 60 CA PHE A 4 2.950 -3.151 -1.592 1.00 0.00 C ATOM 61 C PHE A 4 1.737 -2.279 -1.692 1.00 0.00 C ATOM 62 O PHE A 4 1.700 -1.185 -1.124 1.00 0.00 O ATOM 63 CB PHE A 4 2.826 -4.170 -0.454 1.00 0.00 C ATOM 64 CG PHE A 4 2.880 -3.615 0.947 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.096 -3.336 1.550 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.724 -3.413 1.668 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.153 -2.866 2.842 1.00 0.00 C ATOM 68 CE2 PHE A 4 1.777 -2.941 2.956 1.00 0.00 C ATOM 69 CZ PHE A 4 2.993 -2.668 3.545 1.00 0.00 C ATOM 0 HA PHE A 4 3.039 -3.728 -2.512 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.884 -4.705 -0.574 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.625 -4.904 -0.563 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.012 -3.490 0.998 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.767 -3.628 1.216 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.108 -2.654 3.300 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.863 -2.783 3.510 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.032 -2.299 4.559 1.00 0.00 H new ATOM 79 N ARG A 5 0.770 -2.729 -2.414 1.00 0.00 N ATOM 80 CA ARG A 5 -0.403 -1.956 -2.628 1.00 0.00 C ATOM 81 C ARG A 5 -1.565 -2.536 -1.854 1.00 0.00 C ATOM 82 O ARG A 5 -1.846 -3.742 -1.928 1.00 0.00 O ATOM 83 CB ARG A 5 -0.709 -1.868 -4.119 1.00 0.00 C ATOM 84 CG ARG A 5 -1.856 -0.942 -4.466 1.00 0.00 C ATOM 85 CD ARG A 5 -2.022 -0.807 -5.965 1.00 0.00 C ATOM 86 NE ARG A 5 -0.851 -0.209 -6.612 1.00 0.00 N ATOM 87 CZ ARG A 5 -0.851 0.353 -7.826 1.00 0.00 C ATOM 88 NH1 ARG A 5 -1.969 0.379 -8.556 1.00 0.00 N ATOM 89 NH2 ARG A 5 0.265 0.864 -8.318 1.00 0.00 N ATOM 0 H ARG A 5 0.770 -3.641 -2.871 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.236 -0.943 -2.261 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.186 -1.531 -4.642 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.938 -2.867 -4.491 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.779 -1.324 -4.029 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.678 0.040 -4.028 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.207 -1.791 -6.396 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.900 -0.196 -6.176 1.00 0.00 H new ATOM 0 HE ARG A 5 0.030 -0.222 -6.098 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.828 -0.031 -8.188 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.964 0.809 -9.481 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.126 0.830 -7.772 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.265 1.292 -9.244 1.00 0.00 H new ATOM 103 N VAL A 6 -2.215 -1.697 -1.107 1.00 0.00 N ATOM 104 CA VAL A 6 -3.341 -2.085 -0.311 1.00 0.00 C ATOM 105 C VAL A 6 -4.568 -1.428 -0.889 1.00 0.00 C ATOM 106 O VAL A 6 -4.524 -0.253 -1.246 1.00 0.00 O ATOM 107 CB VAL A 6 -3.168 -1.633 1.176 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.375 -2.015 2.045 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.896 -2.215 1.761 1.00 0.00 C ATOM 0 H VAL A 6 -1.975 -0.708 -1.031 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.431 -3.171 -0.324 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.100 -0.545 1.175 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.207 -1.680 3.068 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.273 -1.539 1.650 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.503 -3.097 2.034 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.790 -1.891 2.796 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.943 -3.303 1.724 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.039 -1.870 1.183 1.00 0.00 H new ATOM 119 N CYS A 7 -5.623 -2.161 -1.003 1.00 0.00 N ATOM 120 CA CYS A 7 -6.864 -1.620 -1.452 1.00 0.00 C ATOM 121 C CYS A 7 -7.777 -1.568 -0.276 1.00 0.00 C ATOM 122 O CYS A 7 -8.103 -2.595 0.336 1.00 0.00 O ATOM 123 CB CYS A 7 -7.466 -2.439 -2.593 1.00 0.00 C ATOM 124 SG CYS A 7 -6.453 -2.443 -4.112 1.00 0.00 S ATOM 0 H CYS A 7 -5.651 -3.157 -0.787 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.709 -0.620 -1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.604 -3.467 -2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.455 -2.045 -2.828 1.00 0.00 H new ATOM 129 N TYR A 8 -8.111 -0.384 0.098 1.00 0.00 N ATOM 130 CA TYR A 8 -8.894 -0.148 1.246 1.00 0.00 C ATOM 131 C TYR A 8 -10.091 0.690 0.853 1.00 0.00 C ATOM 132 O TYR A 8 -9.947 1.869 0.521 1.00 0.00 O ATOM 133 CB TYR A 8 -8.031 0.583 2.271 1.00 0.00 C ATOM 134 CG TYR A 8 -8.585 0.616 3.664 1.00 0.00 C ATOM 135 CD1 TYR A 8 -8.406 -0.463 4.508 1.00 0.00 C ATOM 136 CD2 TYR A 8 -9.260 1.724 4.147 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.880 -0.450 5.791 1.00 0.00 C ATOM 138 CE2 TYR A 8 -9.745 1.749 5.435 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.552 0.660 6.255 1.00 0.00 C ATOM 140 OH TYR A 8 -10.025 0.687 7.541 1.00 0.00 O ATOM 0 H TYR A 8 -7.838 0.463 -0.401 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.250 -1.082 1.681 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.049 0.111 2.299 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.882 1.608 1.932 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.881 -1.335 4.147 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.408 2.580 3.505 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.729 -1.303 6.436 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.274 2.617 5.800 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.473 1.543 7.707 1.00 0.00 H new ATOM 150 N ARG A 9 -11.246 0.046 0.796 1.00 0.00 N ATOM 151 CA ARG A 9 -12.532 0.689 0.497 1.00 0.00 C ATOM 152 C ARG A 9 -12.535 1.326 -0.890 1.00 0.00 C ATOM 153 O ARG A 9 -13.204 2.334 -1.134 1.00 0.00 O ATOM 154 CB ARG A 9 -12.897 1.708 1.598 1.00 0.00 C ATOM 155 CG ARG A 9 -13.048 1.078 2.983 1.00 0.00 C ATOM 156 CD ARG A 9 -14.151 0.033 2.987 1.00 0.00 C ATOM 157 NE ARG A 9 -14.272 -0.662 4.264 1.00 0.00 N ATOM 158 CZ ARG A 9 -15.362 -1.323 4.664 1.00 0.00 C ATOM 159 NH1 ARG A 9 -16.444 -1.366 3.885 1.00 0.00 N ATOM 160 NH2 ARG A 9 -15.365 -1.933 5.835 1.00 0.00 N ATOM 0 H ARG A 9 -11.326 -0.958 0.958 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.301 -0.083 0.487 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.127 2.478 1.639 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.830 2.204 1.329 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.106 0.619 3.283 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.273 1.852 3.716 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.100 0.513 2.750 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.957 -0.696 2.200 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.470 -0.642 4.894 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.441 -0.893 2.981 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.275 -1.872 4.193 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -14.537 -1.898 6.430 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.195 -2.439 6.144 1.00 0.00 H new ATOM 174 N GLY A 10 -11.814 0.702 -1.798 1.00 0.00 N ATOM 175 CA GLY A 10 -11.742 1.179 -3.157 1.00 0.00 C ATOM 176 C GLY A 10 -10.478 1.956 -3.423 1.00 0.00 C ATOM 177 O GLY A 10 -10.095 2.175 -4.580 1.00 0.00 O ATOM 0 H GLY A 10 -11.268 -0.140 -1.615 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.796 0.332 -3.841 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.605 1.811 -3.364 1.00 0.00 H new ATOM 181 N ILE A 11 -9.814 2.361 -2.371 1.00 0.00 N ATOM 182 CA ILE A 11 -8.608 3.129 -2.498 1.00 0.00 C ATOM 183 C ILE A 11 -7.414 2.193 -2.507 1.00 0.00 C ATOM 184 O ILE A 11 -7.101 1.574 -1.494 1.00 0.00 O ATOM 185 CB ILE A 11 -8.443 4.136 -1.327 1.00 0.00 C ATOM 186 CG1 ILE A 11 -9.699 5.018 -1.179 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.202 5.001 -1.536 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.047 5.844 -2.403 1.00 0.00 C ATOM 0 H ILE A 11 -10.094 2.168 -1.409 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.667 3.690 -3.430 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.318 3.568 -0.405 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.548 4.378 -0.937 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.555 5.691 -0.333 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.102 5.701 -0.706 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.318 4.364 -1.582 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.298 5.556 -2.469 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.944 6.430 -2.203 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.220 6.514 -2.637 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.228 5.182 -3.250 1.00 0.00 H new ATOM 200 N CYS A 12 -6.781 2.062 -3.632 1.00 0.00 N ATOM 201 CA CYS A 12 -5.607 1.241 -3.720 1.00 0.00 C ATOM 202 C CYS A 12 -4.388 2.122 -3.664 1.00 0.00 C ATOM 203 O CYS A 12 -4.101 2.880 -4.594 1.00 0.00 O ATOM 204 CB CYS A 12 -5.609 0.385 -4.978 1.00 0.00 C ATOM 205 SG CYS A 12 -7.030 -0.766 -5.116 1.00 0.00 S ATOM 0 H CYS A 12 -7.056 2.513 -4.505 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.596 0.552 -2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.604 1.041 -5.848 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.686 -0.193 -5.010 1.00 0.00 H new ATOM 210 N TYR A 13 -3.683 2.035 -2.581 1.00 0.00 N ATOM 211 CA TYR A 13 -2.556 2.886 -2.331 1.00 0.00 C ATOM 212 C TYR A 13 -1.302 2.073 -2.078 1.00 0.00 C ATOM 213 O TYR A 13 -1.376 0.906 -1.679 1.00 0.00 O ATOM 214 CB TYR A 13 -2.854 3.849 -1.170 1.00 0.00 C ATOM 215 CG TYR A 13 -3.258 3.187 0.138 1.00 0.00 C ATOM 216 CD1 TYR A 13 -2.308 2.693 1.002 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.592 3.086 0.512 1.00 0.00 C ATOM 218 CE1 TYR A 13 -2.661 2.117 2.190 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.953 2.504 1.707 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.980 2.021 2.542 1.00 0.00 C ATOM 221 OH TYR A 13 -4.322 1.452 3.749 1.00 0.00 O ATOM 0 H TYR A 13 -3.873 1.365 -1.836 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.374 3.486 -3.223 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.969 4.460 -0.991 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.652 4.526 -1.477 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.263 2.762 0.736 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.358 3.470 -0.145 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.897 1.737 2.852 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.994 2.429 1.984 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.297 1.460 3.850 1.00 0.00 H new ATOM 231 N ARG A 14 -0.170 2.683 -2.308 1.00 0.00 N ATOM 232 CA ARG A 14 1.106 2.025 -2.182 1.00 0.00 C ATOM 233 C ARG A 14 1.782 2.341 -0.848 1.00 0.00 C ATOM 234 O ARG A 14 1.998 3.510 -0.501 1.00 0.00 O ATOM 235 CB ARG A 14 2.005 2.438 -3.350 1.00 0.00 C ATOM 236 CG ARG A 14 3.412 1.874 -3.299 1.00 0.00 C ATOM 237 CD ARG A 14 4.232 2.306 -4.507 1.00 0.00 C ATOM 238 NE ARG A 14 4.331 3.773 -4.639 1.00 0.00 N ATOM 239 CZ ARG A 14 4.953 4.402 -5.652 1.00 0.00 C ATOM 240 NH1 ARG A 14 5.583 3.695 -6.591 1.00 0.00 N ATOM 241 NH2 ARG A 14 4.954 5.731 -5.711 1.00 0.00 N ATOM 0 H ARG A 14 -0.106 3.661 -2.591 1.00 0.00 H new ATOM 0 HA ARG A 14 0.940 0.948 -2.208 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.535 2.122 -4.281 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.065 3.526 -3.377 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.905 2.207 -2.386 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.367 0.786 -3.259 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.234 1.885 -4.429 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.783 1.894 -5.411 1.00 0.00 H new ATOM 0 HE ARG A 14 3.899 4.347 -3.915 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.593 2.676 -6.541 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.054 4.173 -7.359 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.483 6.274 -4.987 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.426 6.207 -6.480 1.00 0.00 H new ATOM 255 N LYS A 15 2.101 1.310 -0.117 1.00 0.00 N ATOM 256 CA LYS A 15 2.837 1.412 1.121 1.00 0.00 C ATOM 257 C LYS A 15 4.222 0.847 0.870 1.00 0.00 C ATOM 258 O LYS A 15 4.358 -0.109 0.114 1.00 0.00 O ATOM 259 CB LYS A 15 2.150 0.611 2.221 1.00 0.00 C ATOM 260 CG LYS A 15 0.779 1.131 2.610 1.00 0.00 C ATOM 261 CD LYS A 15 0.078 0.196 3.591 1.00 0.00 C ATOM 262 CE LYS A 15 0.832 0.019 4.884 1.00 0.00 C ATOM 263 NZ LYS A 15 0.108 -0.880 5.799 1.00 0.00 N ATOM 0 H LYS A 15 1.853 0.353 -0.367 1.00 0.00 H new ATOM 0 HA LYS A 15 2.888 2.452 1.444 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.053 -0.424 1.894 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.788 0.608 3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.878 2.120 3.058 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.166 1.246 1.716 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.916 0.587 3.808 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.058 -0.778 3.121 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.823 -0.386 4.679 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.977 0.989 5.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.648 -0.985 6.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.828 -0.479 6.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.008 -1.811 5.351 1.00 0.00 H new