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 4.127 -2.245 -1.760 1.00 0.00 N ATOM 60 CA PHE A 4 2.966 -3.039 -1.969 1.00 0.00 C ATOM 61 C PHE A 4 1.792 -2.121 -2.156 1.00 0.00 C ATOM 62 O PHE A 4 1.854 -0.938 -1.783 1.00 0.00 O ATOM 63 CB PHE A 4 2.744 -4.031 -0.804 1.00 0.00 C ATOM 64 CG PHE A 4 2.726 -3.413 0.573 1.00 0.00 C ATOM 65 CD1 PHE A 4 3.908 -3.169 1.249 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.536 -3.089 1.192 1.00 0.00 C ATOM 67 CE1 PHE A 4 3.903 -2.615 2.506 1.00 0.00 C ATOM 68 CE2 PHE A 4 1.528 -2.532 2.452 1.00 0.00 C ATOM 69 CZ PHE A 4 2.714 -2.295 3.109 1.00 0.00 C ATOM 0 HA PHE A 4 3.091 -3.648 -2.864 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.798 -4.549 -0.964 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.530 -4.785 -0.836 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.849 -3.418 0.781 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.601 -3.274 0.683 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.835 -2.432 3.019 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.590 -2.281 2.925 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.708 -1.858 4.097 1.00 0.00 H new ATOM 79 N ARG A 5 0.758 -2.610 -2.747 1.00 0.00 N ATOM 80 CA ARG A 5 -0.385 -1.796 -2.964 1.00 0.00 C ATOM 81 C ARG A 5 -1.452 -2.192 -2.001 1.00 0.00 C ATOM 82 O ARG A 5 -1.753 -3.383 -1.840 1.00 0.00 O ATOM 83 CB ARG A 5 -0.870 -1.888 -4.404 1.00 0.00 C ATOM 84 CG ARG A 5 -2.020 -0.948 -4.725 1.00 0.00 C ATOM 85 CD ARG A 5 -2.352 -0.967 -6.197 1.00 0.00 C ATOM 86 NE ARG A 5 -1.235 -0.497 -7.021 1.00 0.00 N ATOM 87 CZ ARG A 5 -1.293 -0.295 -8.337 1.00 0.00 C ATOM 88 NH1 ARG A 5 -2.437 -0.480 -8.993 1.00 0.00 N ATOM 89 NH2 ARG A 5 -0.210 0.120 -8.987 1.00 0.00 N ATOM 0 H ARG A 5 0.681 -3.568 -3.088 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.119 -0.753 -2.793 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.037 -1.670 -5.073 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.182 -2.912 -4.608 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.899 -1.236 -4.148 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.758 0.066 -4.422 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.620 -1.981 -6.495 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.225 -0.340 -6.379 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.348 -0.311 -6.553 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.272 -0.777 -8.488 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.478 -0.325 -10.000 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.659 0.282 -8.478 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.248 0.276 -9.994 1.00 0.00 H new ATOM 103 N VAL A 6 -1.988 -1.235 -1.341 1.00 0.00 N ATOM 104 CA VAL A 6 -3.010 -1.463 -0.391 1.00 0.00 C ATOM 105 C VAL A 6 -4.298 -0.981 -0.965 1.00 0.00 C ATOM 106 O VAL A 6 -4.384 0.151 -1.421 1.00 0.00 O ATOM 107 CB VAL A 6 -2.748 -0.701 0.935 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.851 -0.961 1.949 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.409 -1.076 1.520 1.00 0.00 C ATOM 0 H VAL A 6 -1.725 -0.255 -1.447 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.040 -2.530 -0.170 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.740 0.364 0.701 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.638 -0.413 2.867 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.806 -0.629 1.541 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.901 -2.028 2.167 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.251 -0.527 2.449 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.388 -2.147 1.723 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.619 -0.825 0.812 1.00 0.00 H new ATOM 119 N CYS A 7 -5.258 -1.826 -0.996 1.00 0.00 N ATOM 120 CA CYS A 7 -6.563 -1.430 -1.360 1.00 0.00 C ATOM 121 C CYS A 7 -7.375 -1.479 -0.115 1.00 0.00 C ATOM 122 O CYS A 7 -7.610 -2.547 0.467 1.00 0.00 O ATOM 123 CB CYS A 7 -7.148 -2.311 -2.463 1.00 0.00 C ATOM 124 SG CYS A 7 -6.300 -2.145 -4.075 1.00 0.00 S ATOM 0 H CYS A 7 -5.160 -2.816 -0.769 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.558 -0.425 -1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.102 -3.353 -2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.202 -2.064 -2.591 1.00 0.00 H new ATOM 129 N TYR A 8 -7.712 -0.331 0.345 1.00 0.00 N ATOM 130 CA TYR A 8 -8.408 -0.175 1.563 1.00 0.00 C ATOM 131 C TYR A 8 -9.756 0.413 1.246 1.00 0.00 C ATOM 132 O TYR A 8 -9.850 1.590 0.920 1.00 0.00 O ATOM 133 CB TYR A 8 -7.590 0.768 2.459 1.00 0.00 C ATOM 134 CG TYR A 8 -8.015 0.833 3.906 1.00 0.00 C ATOM 135 CD1 TYR A 8 -8.829 1.853 4.378 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.573 -0.118 4.807 1.00 0.00 C ATOM 137 CE1 TYR A 8 -9.186 1.916 5.709 1.00 0.00 C ATOM 138 CE2 TYR A 8 -7.927 -0.066 6.131 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.730 0.951 6.579 1.00 0.00 C ATOM 140 OH TYR A 8 -9.081 1.004 7.904 1.00 0.00 O ATOM 0 H TYR A 8 -7.505 0.548 -0.129 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.545 -1.123 2.083 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.545 0.460 2.420 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.642 1.773 2.039 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.188 2.608 3.694 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.936 -0.918 4.461 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -9.818 2.716 6.066 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.575 -0.822 6.817 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.677 0.249 8.380 1.00 0.00 H new ATOM 150 N ARG A 9 -10.778 -0.439 1.230 1.00 0.00 N ATOM 151 CA ARG A 9 -12.172 -0.033 0.969 1.00 0.00 C ATOM 152 C ARG A 9 -12.337 0.498 -0.458 1.00 0.00 C ATOM 153 O ARG A 9 -13.242 1.279 -0.749 1.00 0.00 O ATOM 154 CB ARG A 9 -12.620 1.017 1.984 1.00 0.00 C ATOM 155 CG ARG A 9 -12.526 0.558 3.422 1.00 0.00 C ATOM 156 CD ARG A 9 -12.886 1.681 4.356 1.00 0.00 C ATOM 157 NE ARG A 9 -12.837 1.284 5.766 1.00 0.00 N ATOM 158 CZ ARG A 9 -12.647 2.139 6.782 1.00 0.00 C ATOM 159 NH1 ARG A 9 -12.348 3.408 6.535 1.00 0.00 N ATOM 160 NH2 ARG A 9 -12.717 1.713 8.035 1.00 0.00 N ATOM 0 H ARG A 9 -10.670 -1.439 1.398 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.804 -0.915 1.074 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.012 1.913 1.858 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.651 1.299 1.769 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.195 -0.287 3.585 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.515 0.210 3.634 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -12.203 2.515 4.194 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.888 2.038 4.118 1.00 0.00 H new ATOM 0 HE ARG A 9 -12.955 0.296 5.989 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.263 3.734 5.572 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.204 4.058 7.308 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.916 0.732 8.230 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.572 2.366 8.805 1.00 0.00 H new ATOM 174 N GLY A 10 -11.481 0.044 -1.342 1.00 0.00 N ATOM 175 CA GLY A 10 -11.522 0.492 -2.709 1.00 0.00 C ATOM 176 C GLY A 10 -10.478 1.545 -2.983 1.00 0.00 C ATOM 177 O GLY A 10 -10.206 1.880 -4.132 1.00 0.00 O ATOM 0 H GLY A 10 -10.748 -0.635 -1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.366 -0.357 -3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.511 0.894 -2.931 1.00 0.00 H new ATOM 181 N ILE A 11 -9.896 2.076 -1.935 1.00 0.00 N ATOM 182 CA ILE A 11 -8.858 3.068 -2.073 1.00 0.00 C ATOM 183 C ILE A 11 -7.532 2.341 -2.218 1.00 0.00 C ATOM 184 O ILE A 11 -7.003 1.804 -1.246 1.00 0.00 O ATOM 185 CB ILE A 11 -8.803 4.026 -0.842 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.172 4.696 -0.593 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.721 5.089 -1.022 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.682 5.543 -1.746 1.00 0.00 C ATOM 0 H ILE A 11 -10.126 1.835 -0.971 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.067 3.682 -2.949 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.553 3.422 0.030 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.907 3.921 -0.377 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.098 5.323 0.296 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.705 5.743 -0.150 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.750 4.605 -1.131 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.935 5.679 -1.913 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.648 5.973 -1.482 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.972 6.344 -1.951 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.793 4.920 -2.634 1.00 0.00 H new ATOM 200 N CYS A 12 -7.037 2.271 -3.419 1.00 0.00 N ATOM 201 CA CYS A 12 -5.804 1.579 -3.692 1.00 0.00 C ATOM 202 C CYS A 12 -4.650 2.551 -3.790 1.00 0.00 C ATOM 203 O CYS A 12 -4.623 3.421 -4.670 1.00 0.00 O ATOM 204 CB CYS A 12 -5.918 0.749 -4.970 1.00 0.00 C ATOM 205 SG CYS A 12 -7.216 -0.539 -4.923 1.00 0.00 S ATOM 0 H CYS A 12 -7.474 2.691 -4.239 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.608 0.901 -2.861 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.118 1.418 -5.807 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.957 0.272 -5.166 1.00 0.00 H new ATOM 210 N TYR A 13 -3.719 2.407 -2.883 1.00 0.00 N ATOM 211 CA TYR A 13 -2.559 3.256 -2.817 1.00 0.00 C ATOM 212 C TYR A 13 -1.299 2.429 -2.659 1.00 0.00 C ATOM 213 O TYR A 13 -1.359 1.261 -2.258 1.00 0.00 O ATOM 214 CB TYR A 13 -2.692 4.281 -1.677 1.00 0.00 C ATOM 215 CG TYR A 13 -2.948 3.700 -0.290 1.00 0.00 C ATOM 216 CD1 TYR A 13 -4.240 3.600 0.207 1.00 0.00 C ATOM 217 CD2 TYR A 13 -1.905 3.281 0.524 1.00 0.00 C ATOM 218 CE1 TYR A 13 -4.489 3.104 1.466 1.00 0.00 C ATOM 219 CE2 TYR A 13 -2.144 2.776 1.787 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.439 2.693 2.254 1.00 0.00 C ATOM 221 OH TYR A 13 -3.684 2.204 3.515 1.00 0.00 O ATOM 0 H TYR A 13 -3.746 1.688 -2.160 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.487 3.807 -3.755 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.779 4.875 -1.639 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.506 4.964 -1.920 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.068 3.919 -0.408 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.889 3.351 0.164 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.502 3.038 1.833 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.322 2.448 2.405 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.836 1.956 3.940 1.00 0.00 H new ATOM 231 N ARG A 14 -0.174 3.021 -2.964 1.00 0.00 N ATOM 232 CA ARG A 14 1.090 2.347 -2.862 1.00 0.00 C ATOM 233 C ARG A 14 1.705 2.656 -1.517 1.00 0.00 C ATOM 234 O ARG A 14 1.909 3.826 -1.168 1.00 0.00 O ATOM 235 CB ARG A 14 2.041 2.804 -3.968 1.00 0.00 C ATOM 236 CG ARG A 14 3.351 2.040 -4.022 1.00 0.00 C ATOM 237 CD ARG A 14 4.347 2.708 -4.959 1.00 0.00 C ATOM 238 NE ARG A 14 3.828 2.890 -6.319 1.00 0.00 N ATOM 239 CZ ARG A 14 4.501 3.474 -7.321 1.00 0.00 C ATOM 240 NH1 ARG A 14 5.751 3.897 -7.136 1.00 0.00 N ATOM 241 NH2 ARG A 14 3.919 3.633 -8.504 1.00 0.00 N ATOM 0 H ARG A 14 -0.110 3.985 -3.290 1.00 0.00 H new ATOM 0 HA ARG A 14 0.926 1.275 -2.967 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.536 2.704 -4.929 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.257 3.863 -3.830 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.778 1.976 -3.021 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.165 1.019 -4.355 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.626 3.679 -4.550 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.256 2.107 -5.001 1.00 0.00 H new ATOM 0 HE ARG A 14 2.888 2.548 -6.517 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.201 3.777 -6.228 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.258 4.341 -7.902 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.962 3.311 -8.649 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.429 4.077 -9.268 1.00 0.00 H new ATOM 255 N LYS A 15 1.991 1.645 -0.774 1.00 0.00 N ATOM 256 CA LYS A 15 2.593 1.805 0.510 1.00 0.00 C ATOM 257 C LYS A 15 3.940 1.110 0.472 1.00 0.00 C ATOM 258 O LYS A 15 4.029 -0.074 0.143 1.00 0.00 O ATOM 259 CB LYS A 15 1.687 1.204 1.590 1.00 0.00 C ATOM 260 CG LYS A 15 2.133 1.469 3.018 1.00 0.00 C ATOM 261 CD LYS A 15 1.181 0.822 4.012 1.00 0.00 C ATOM 262 CE LYS A 15 1.608 1.080 5.443 1.00 0.00 C ATOM 263 NZ LYS A 15 0.763 0.355 6.416 1.00 0.00 N ATOM 0 H LYS A 15 1.814 0.676 -1.038 1.00 0.00 H new ATOM 0 HA LYS A 15 2.729 2.859 0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.680 1.599 1.460 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.629 0.126 1.437 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.140 1.080 3.167 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.177 2.543 3.196 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.174 1.209 3.857 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.141 -0.252 3.832 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.647 0.778 5.571 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.560 2.149 5.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.091 0.561 7.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.226 0.661 6.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.829 -0.668 6.239 1.00 0.00 H new