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+ 175:sc= 0 (180deg=-0.031) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 4 4.100 -2.315 -1.793 1.00 0.00 N ATOM 60 CA PHE A 4 2.945 -3.132 -2.073 1.00 0.00 C ATOM 61 C PHE A 4 1.701 -2.285 -2.147 1.00 0.00 C ATOM 62 O PHE A 4 1.672 -1.170 -1.619 1.00 0.00 O ATOM 63 CB PHE A 4 2.793 -4.262 -1.043 1.00 0.00 C ATOM 64 CG PHE A 4 2.819 -3.835 0.407 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.026 -3.681 1.078 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.647 -3.610 1.101 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.055 -3.310 2.402 1.00 0.00 C ATOM 68 CE2 PHE A 4 1.674 -3.238 2.427 1.00 0.00 C ATOM 69 CZ PHE A 4 2.879 -3.087 3.077 1.00 0.00 C ATOM 0 HA PHE A 4 3.093 -3.601 -3.046 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.852 -4.778 -1.234 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.592 -4.985 -1.204 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.954 -3.855 0.553 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.698 -3.727 0.599 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.001 -3.194 2.911 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.749 -3.065 2.958 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.900 -2.794 4.116 1.00 0.00 H new ATOM 79 N ARG A 5 0.688 -2.798 -2.790 1.00 0.00 N ATOM 80 CA ARG A 5 -0.540 -2.072 -2.975 1.00 0.00 C ATOM 81 C ARG A 5 -1.597 -2.588 -2.011 1.00 0.00 C ATOM 82 O ARG A 5 -1.854 -3.793 -1.951 1.00 0.00 O ATOM 83 CB ARG A 5 -1.033 -2.243 -4.408 1.00 0.00 C ATOM 84 CG ARG A 5 -2.273 -1.435 -4.741 1.00 0.00 C ATOM 85 CD ARG A 5 -2.858 -1.851 -6.077 1.00 0.00 C ATOM 86 NE ARG A 5 -3.354 -3.236 -6.045 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.331 -3.718 -6.820 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.923 -2.942 -7.726 1.00 0.00 N ATOM 89 NH2 ARG A 5 -4.714 -4.988 -6.688 1.00 0.00 N ATOM 0 H ARG A 5 0.690 -3.732 -3.201 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.358 -1.015 -2.779 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.233 -1.958 -5.092 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.243 -3.298 -4.585 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.019 -1.569 -3.957 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.023 -0.374 -4.765 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.673 -1.178 -6.343 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.099 -1.754 -6.853 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.919 -3.877 -5.381 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.632 -1.970 -7.834 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.667 -3.319 -8.312 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.262 -5.588 -5.998 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.459 -5.360 -7.277 1.00 0.00 H new ATOM 103 N VAL A 6 -2.192 -1.697 -1.265 1.00 0.00 N ATOM 104 CA VAL A 6 -3.257 -2.048 -0.351 1.00 0.00 C ATOM 105 C VAL A 6 -4.512 -1.365 -0.832 1.00 0.00 C ATOM 106 O VAL A 6 -4.473 -0.186 -1.190 1.00 0.00 O ATOM 107 CB VAL A 6 -2.952 -1.593 1.117 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.123 -1.894 2.062 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.697 -2.268 1.629 1.00 0.00 C ATOM 0 H VAL A 6 -1.955 -0.705 -1.270 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.365 -3.133 -0.336 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.803 -0.513 1.097 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.872 -1.563 3.070 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.013 -1.366 1.718 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.318 -2.966 2.070 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.499 -1.941 2.650 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.833 -3.349 1.614 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.854 -2.000 0.992 1.00 0.00 H new ATOM 119 N CYS A 7 -5.596 -2.080 -0.883 1.00 0.00 N ATOM 120 CA CYS A 7 -6.836 -1.491 -1.277 1.00 0.00 C ATOM 121 C CYS A 7 -7.721 -1.399 -0.077 1.00 0.00 C ATOM 122 O CYS A 7 -8.210 -2.403 0.448 1.00 0.00 O ATOM 123 CB CYS A 7 -7.495 -2.279 -2.404 1.00 0.00 C ATOM 124 SG CYS A 7 -6.530 -2.318 -3.955 1.00 0.00 S ATOM 0 H CYS A 7 -5.645 -3.073 -0.656 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.656 -0.490 -1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.662 -3.302 -2.067 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.475 -1.847 -2.610 1.00 0.00 H new ATOM 129 N TYR A 8 -7.909 -0.201 0.366 1.00 0.00 N ATOM 130 CA TYR A 8 -8.637 0.055 1.547 1.00 0.00 C ATOM 131 C TYR A 8 -9.898 0.810 1.184 1.00 0.00 C ATOM 132 O TYR A 8 -9.855 2.019 0.884 1.00 0.00 O ATOM 133 CB TYR A 8 -7.757 0.866 2.505 1.00 0.00 C ATOM 134 CG TYR A 8 -8.231 0.887 3.933 1.00 0.00 C ATOM 135 CD1 TYR A 8 -7.885 -0.134 4.797 1.00 0.00 C ATOM 136 CD2 TYR A 8 -9.003 1.924 4.422 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.295 -0.130 6.105 1.00 0.00 C ATOM 138 CE2 TYR A 8 -9.421 1.938 5.729 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.066 0.909 6.568 1.00 0.00 C ATOM 140 OH TYR A 8 -9.471 0.930 7.874 1.00 0.00 O ATOM 0 H TYR A 8 -7.552 0.636 -0.095 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.919 -0.874 2.043 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.746 0.460 2.479 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.698 1.892 2.141 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.279 -0.952 4.435 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.281 2.735 3.766 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.014 -0.937 6.766 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.026 2.754 6.097 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.007 1.734 8.037 1.00 0.00 H new ATOM 150 N ARG A 9 -11.002 0.069 1.113 1.00 0.00 N ATOM 151 CA ARG A 9 -12.345 0.607 0.829 1.00 0.00 C ATOM 152 C ARG A 9 -12.437 1.100 -0.615 1.00 0.00 C ATOM 153 O ARG A 9 -13.209 2.004 -0.936 1.00 0.00 O ATOM 154 CB ARG A 9 -12.706 1.731 1.827 1.00 0.00 C ATOM 155 CG ARG A 9 -12.663 1.332 3.311 1.00 0.00 C ATOM 156 CD ARG A 9 -13.774 0.358 3.723 1.00 0.00 C ATOM 157 NE ARG A 9 -13.689 -0.983 3.101 1.00 0.00 N ATOM 158 CZ ARG A 9 -14.602 -1.955 3.267 1.00 0.00 C ATOM 159 NH1 ARG A 9 -15.580 -1.807 4.157 1.00 0.00 N ATOM 160 NH2 ARG A 9 -14.499 -3.085 2.583 1.00 0.00 N ATOM 0 H ARG A 9 -10.996 -0.941 1.253 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.070 -0.197 0.954 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.022 2.565 1.672 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.707 2.093 1.594 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.696 0.878 3.528 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.737 2.232 3.922 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.752 0.242 4.807 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.737 0.800 3.469 1.00 0.00 H new ATOM 0 HE ARG A 9 -12.884 -1.182 2.507 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.638 -0.955 4.715 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.272 -2.546 4.282 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.727 -3.217 1.930 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -15.192 -3.823 2.709 1.00 0.00 H new ATOM 174 N GLY A 10 -11.676 0.464 -1.490 1.00 0.00 N ATOM 175 CA GLY A 10 -11.668 0.829 -2.890 1.00 0.00 C ATOM 176 C GLY A 10 -10.481 1.689 -3.243 1.00 0.00 C ATOM 177 O GLY A 10 -10.072 1.769 -4.409 1.00 0.00 O ATOM 0 H GLY A 10 -11.055 -0.309 -1.251 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.655 -0.074 -3.500 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.587 1.363 -3.131 1.00 0.00 H new ATOM 181 N ILE A 11 -9.923 2.324 -2.248 1.00 0.00 N ATOM 182 CA ILE A 11 -8.779 3.171 -2.438 1.00 0.00 C ATOM 183 C ILE A 11 -7.534 2.309 -2.413 1.00 0.00 C ATOM 184 O ILE A 11 -7.159 1.776 -1.370 1.00 0.00 O ATOM 185 CB ILE A 11 -8.690 4.258 -1.325 1.00 0.00 C ATOM 186 CG1 ILE A 11 -9.988 5.092 -1.267 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.473 5.164 -1.522 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.334 5.834 -2.548 1.00 0.00 C ATOM 0 H ILE A 11 -10.249 2.268 -1.283 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.871 3.683 -3.396 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.569 3.743 -0.372 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.816 4.430 -1.014 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.900 5.817 -0.458 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.443 5.910 -0.728 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.564 4.564 -1.491 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.545 5.665 -2.488 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.261 6.390 -2.407 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.530 6.527 -2.796 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.460 5.118 -3.360 1.00 0.00 H new ATOM 200 N CYS A 12 -6.935 2.136 -3.547 1.00 0.00 N ATOM 201 CA CYS A 12 -5.747 1.337 -3.651 1.00 0.00 C ATOM 202 C CYS A 12 -4.547 2.235 -3.665 1.00 0.00 C ATOM 203 O CYS A 12 -4.381 3.065 -4.563 1.00 0.00 O ATOM 204 CB CYS A 12 -5.784 0.469 -4.904 1.00 0.00 C ATOM 205 SG CYS A 12 -7.190 -0.692 -4.978 1.00 0.00 S ATOM 0 H CYS A 12 -7.251 2.542 -4.428 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.689 0.671 -2.790 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.818 1.118 -5.779 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.856 -0.099 -4.965 1.00 0.00 H new ATOM 210 N TYR A 13 -3.734 2.100 -2.660 1.00 0.00 N ATOM 211 CA TYR A 13 -2.573 2.916 -2.513 1.00 0.00 C ATOM 212 C TYR A 13 -1.351 2.052 -2.335 1.00 0.00 C ATOM 213 O TYR A 13 -1.460 0.871 -1.989 1.00 0.00 O ATOM 214 CB TYR A 13 -2.740 3.902 -1.343 1.00 0.00 C ATOM 215 CG TYR A 13 -3.006 3.280 0.019 1.00 0.00 C ATOM 216 CD1 TYR A 13 -4.302 3.073 0.472 1.00 0.00 C ATOM 217 CD2 TYR A 13 -1.963 2.924 0.855 1.00 0.00 C ATOM 218 CE1 TYR A 13 -4.542 2.528 1.714 1.00 0.00 C ATOM 219 CE2 TYR A 13 -2.199 2.378 2.092 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.485 2.183 2.518 1.00 0.00 C ATOM 221 OH TYR A 13 -3.712 1.642 3.753 1.00 0.00 O ATOM 0 H TYR A 13 -3.862 1.415 -1.915 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.443 3.506 -3.420 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.837 4.509 -1.273 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.562 4.579 -1.578 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.135 3.344 -0.160 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.945 3.078 0.529 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.556 2.373 2.053 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.371 2.103 2.728 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.855 1.455 4.191 1.00 0.00 H new ATOM 231 N ARG A 14 -0.208 2.613 -2.577 1.00 0.00 N ATOM 232 CA ARG A 14 1.021 1.886 -2.459 1.00 0.00 C ATOM 233 C ARG A 14 1.732 2.249 -1.166 1.00 0.00 C ATOM 234 O ARG A 14 1.897 3.433 -0.847 1.00 0.00 O ATOM 235 CB ARG A 14 1.921 2.193 -3.650 1.00 0.00 C ATOM 236 CG ARG A 14 3.228 1.420 -3.668 1.00 0.00 C ATOM 237 CD ARG A 14 4.126 1.909 -4.785 1.00 0.00 C ATOM 238 NE ARG A 14 4.509 3.310 -4.586 1.00 0.00 N ATOM 239 CZ ARG A 14 4.749 4.194 -5.555 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.666 3.832 -6.832 1.00 0.00 N ATOM 241 NH2 ARG A 14 5.068 5.441 -5.239 1.00 0.00 N ATOM 0 H ARG A 14 -0.098 3.586 -2.862 1.00 0.00 H new ATOM 0 HA ARG A 14 0.795 0.820 -2.444 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.374 1.978 -4.568 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.144 3.260 -3.655 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.736 1.534 -2.710 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.025 0.357 -3.797 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.021 1.288 -4.833 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.612 1.802 -5.740 1.00 0.00 H new ATOM 0 HE ARG A 14 4.600 3.637 -3.624 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.417 2.873 -7.075 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.851 4.513 -7.568 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.129 5.719 -4.260 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.253 6.122 -5.975 1.00 0.00 H new ATOM 255 N LYS A 15 2.117 1.252 -0.427 1.00 0.00 N ATOM 256 CA LYS A 15 2.879 1.430 0.780 1.00 0.00 C ATOM 257 C LYS A 15 4.280 0.966 0.521 1.00 0.00 C ATOM 258 O LYS A 15 4.477 -0.130 -0.012 1.00 0.00 O ATOM 259 CB LYS A 15 2.309 0.601 1.928 1.00 0.00 C ATOM 260 CG LYS A 15 0.922 0.998 2.379 1.00 0.00 C ATOM 261 CD LYS A 15 0.406 0.073 3.483 1.00 0.00 C ATOM 262 CE LYS A 15 1.259 0.130 4.753 1.00 0.00 C ATOM 263 NZ LYS A 15 1.229 1.456 5.400 1.00 0.00 N ATOM 0 H LYS A 15 1.910 0.278 -0.646 1.00 0.00 H new ATOM 0 HA LYS A 15 2.845 2.483 1.060 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.290 -0.446 1.625 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.986 0.674 2.779 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.936 2.026 2.741 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.240 0.969 1.530 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.621 0.345 3.728 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.384 -0.951 3.111 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.904 -0.622 5.458 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.289 -0.126 4.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.753 1.416 6.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.670 2.158 4.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.243 1.729 5.586 1.00 0.00 H new