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+ 167:sc= -0.0305 (180deg=-0.197) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 4 4.084 -2.201 -1.721 1.00 0.00 N ATOM 60 CA PHE A 4 2.955 -3.046 -2.019 1.00 0.00 C ATOM 61 C PHE A 4 1.683 -2.244 -2.120 1.00 0.00 C ATOM 62 O PHE A 4 1.578 -1.155 -1.552 1.00 0.00 O ATOM 63 CB PHE A 4 2.805 -4.188 -1.007 1.00 0.00 C ATOM 64 CG PHE A 4 2.767 -3.789 0.451 1.00 0.00 C ATOM 65 CD1 PHE A 4 3.940 -3.568 1.154 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.565 -3.664 1.117 1.00 0.00 C ATOM 67 CE1 PHE A 4 3.912 -3.226 2.489 1.00 0.00 C ATOM 68 CE2 PHE A 4 1.532 -3.321 2.453 1.00 0.00 C ATOM 69 CZ PHE A 4 2.707 -3.102 3.139 1.00 0.00 C ATOM 0 HA PHE A 4 3.148 -3.500 -2.991 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.889 -4.731 -1.237 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.632 -4.883 -1.150 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.890 -3.665 0.649 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.640 -3.837 0.587 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.835 -3.056 3.023 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.584 -3.224 2.962 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.681 -2.834 4.185 1.00 0.00 H new ATOM 79 N ARG A 5 0.739 -2.785 -2.837 1.00 0.00 N ATOM 80 CA ARG A 5 -0.548 -2.170 -3.058 1.00 0.00 C ATOM 81 C ARG A 5 -1.541 -2.629 -2.002 1.00 0.00 C ATOM 82 O ARG A 5 -1.652 -3.823 -1.723 1.00 0.00 O ATOM 83 CB ARG A 5 -1.053 -2.540 -4.467 1.00 0.00 C ATOM 84 CG ARG A 5 -2.519 -2.214 -4.746 1.00 0.00 C ATOM 85 CD ARG A 5 -2.924 -2.690 -6.133 1.00 0.00 C ATOM 86 NE ARG A 5 -4.378 -2.619 -6.350 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.994 -2.759 -7.532 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.289 -2.898 -8.648 1.00 0.00 N ATOM 89 NH2 ARG A 5 -6.320 -2.772 -7.587 1.00 0.00 N ATOM 0 H ARG A 5 0.842 -3.689 -3.298 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.448 -1.087 -2.984 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.437 -2.022 -5.202 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.901 -3.608 -4.620 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.151 -2.688 -3.995 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.679 -1.139 -4.664 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.418 -2.084 -6.884 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.588 -3.718 -6.274 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.965 -2.449 -5.533 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.270 -2.899 -8.611 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.767 -3.004 -9.543 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.867 -2.676 -6.731 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.792 -2.878 -8.485 1.00 0.00 H new ATOM 103 N VAL A 6 -2.220 -1.689 -1.399 1.00 0.00 N ATOM 104 CA VAL A 6 -3.268 -1.988 -0.459 1.00 0.00 C ATOM 105 C VAL A 6 -4.527 -1.307 -0.941 1.00 0.00 C ATOM 106 O VAL A 6 -4.509 -0.113 -1.241 1.00 0.00 O ATOM 107 CB VAL A 6 -2.946 -1.482 0.985 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.082 -1.815 1.963 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.647 -2.072 1.484 1.00 0.00 C ATOM 0 H VAL A 6 -2.062 -0.692 -1.546 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.379 -3.071 -0.405 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.845 -0.398 0.934 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.825 -1.449 2.957 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.003 -1.338 1.627 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.226 -2.895 2.000 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.444 -1.706 2.490 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.724 -3.159 1.502 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.835 -1.777 0.820 1.00 0.00 H new ATOM 119 N CYS A 7 -5.583 -2.043 -1.058 1.00 0.00 N ATOM 120 CA CYS A 7 -6.843 -1.480 -1.428 1.00 0.00 C ATOM 121 C CYS A 7 -7.746 -1.514 -0.233 1.00 0.00 C ATOM 122 O CYS A 7 -8.047 -2.581 0.317 1.00 0.00 O ATOM 123 CB CYS A 7 -7.458 -2.200 -2.620 1.00 0.00 C ATOM 124 SG CYS A 7 -6.453 -2.098 -4.140 1.00 0.00 S ATOM 0 H CYS A 7 -5.599 -3.051 -0.900 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.698 -0.447 -1.746 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.605 -3.249 -2.363 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.444 -1.779 -2.818 1.00 0.00 H new ATOM 129 N TYR A 8 -8.116 -0.353 0.207 1.00 0.00 N ATOM 130 CA TYR A 8 -8.905 -0.203 1.380 1.00 0.00 C ATOM 131 C TYR A 8 -10.159 0.591 1.024 1.00 0.00 C ATOM 132 O TYR A 8 -10.085 1.809 0.799 1.00 0.00 O ATOM 133 CB TYR A 8 -8.063 0.544 2.413 1.00 0.00 C ATOM 134 CG TYR A 8 -8.559 0.468 3.831 1.00 0.00 C ATOM 135 CD1 TYR A 8 -8.036 -0.465 4.706 1.00 0.00 C ATOM 136 CD2 TYR A 8 -9.526 1.332 4.300 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.463 -0.532 6.007 1.00 0.00 C ATOM 138 CE2 TYR A 8 -9.962 1.273 5.594 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.431 0.342 6.446 1.00 0.00 C ATOM 140 OH TYR A 8 -9.863 0.291 7.737 1.00 0.00 O ATOM 0 H TYR A 8 -7.873 0.527 -0.248 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.209 -1.167 1.788 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.047 0.151 2.381 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.008 1.593 2.121 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.279 -1.152 4.359 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.947 2.069 3.632 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.044 -1.264 6.681 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.721 1.957 5.943 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.547 0.978 7.880 1.00 0.00 H new ATOM 150 N ARG A 9 -11.285 -0.114 0.896 1.00 0.00 N ATOM 151 CA ARG A 9 -12.596 0.472 0.546 1.00 0.00 C ATOM 152 C ARG A 9 -12.590 1.012 -0.884 1.00 0.00 C ATOM 153 O ARG A 9 -13.371 1.890 -1.227 1.00 0.00 O ATOM 154 CB ARG A 9 -13.000 1.599 1.524 1.00 0.00 C ATOM 155 CG ARG A 9 -13.257 1.174 2.961 1.00 0.00 C ATOM 156 CD ARG A 9 -14.459 0.252 3.076 1.00 0.00 C ATOM 157 NE ARG A 9 -14.831 0.012 4.482 1.00 0.00 N ATOM 158 CZ ARG A 9 -15.872 -0.734 4.894 1.00 0.00 C ATOM 159 NH1 ARG A 9 -16.663 -1.337 4.006 1.00 0.00 N ATOM 160 NH2 ARG A 9 -16.123 -0.859 6.193 1.00 0.00 N ATOM 0 H ARG A 9 -11.320 -1.124 1.033 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.331 -0.329 0.623 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.212 2.352 1.524 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.901 2.079 1.141 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.374 0.669 3.353 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.418 2.058 3.577 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.305 0.689 2.546 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.236 -0.699 2.591 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.252 0.447 5.201 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.480 -1.234 3.008 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.451 -1.901 4.325 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -15.527 -0.390 6.875 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.912 -1.424 6.508 1.00 0.00 H new ATOM 174 N GLY A 10 -11.734 0.466 -1.713 1.00 0.00 N ATOM 175 CA GLY A 10 -11.632 0.916 -3.086 1.00 0.00 C ATOM 176 C GLY A 10 -10.479 1.872 -3.275 1.00 0.00 C ATOM 177 O GLY A 10 -10.110 2.224 -4.411 1.00 0.00 O ATOM 0 H GLY A 10 -11.097 -0.291 -1.464 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.503 0.056 -3.743 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.561 1.404 -3.379 1.00 0.00 H new ATOM 181 N ILE A 11 -9.907 2.299 -2.176 1.00 0.00 N ATOM 182 CA ILE A 11 -8.785 3.194 -2.204 1.00 0.00 C ATOM 183 C ILE A 11 -7.522 2.364 -2.285 1.00 0.00 C ATOM 184 O ILE A 11 -7.130 1.733 -1.307 1.00 0.00 O ATOM 185 CB ILE A 11 -8.737 4.103 -0.937 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.060 4.879 -0.773 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.553 5.071 -0.993 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.409 5.784 -1.940 1.00 0.00 C ATOM 0 H ILE A 11 -10.209 2.034 -1.239 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.878 3.850 -3.070 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.603 3.457 -0.069 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.870 4.164 -0.629 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.003 5.482 0.133 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.547 5.691 -0.096 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.623 4.505 -1.050 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.645 5.707 -1.873 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.354 6.289 -1.739 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.622 6.526 -2.073 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.503 5.188 -2.848 1.00 0.00 H new ATOM 200 N CYS A 12 -6.929 2.315 -3.442 1.00 0.00 N ATOM 201 CA CYS A 12 -5.735 1.538 -3.628 1.00 0.00 C ATOM 202 C CYS A 12 -4.527 2.429 -3.565 1.00 0.00 C ATOM 203 O CYS A 12 -4.310 3.288 -4.431 1.00 0.00 O ATOM 204 CB CYS A 12 -5.769 0.760 -4.940 1.00 0.00 C ATOM 205 SG CYS A 12 -7.147 -0.435 -5.080 1.00 0.00 S ATOM 0 H CYS A 12 -7.253 2.806 -4.275 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.677 0.807 -2.821 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.834 1.468 -5.766 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.827 0.224 -5.054 1.00 0.00 H new ATOM 210 N TYR A 13 -3.761 2.239 -2.549 1.00 0.00 N ATOM 211 CA TYR A 13 -2.595 3.018 -2.298 1.00 0.00 C ATOM 212 C TYR A 13 -1.427 2.098 -2.120 1.00 0.00 C ATOM 213 O TYR A 13 -1.609 0.887 -1.988 1.00 0.00 O ATOM 214 CB TYR A 13 -2.799 3.912 -1.062 1.00 0.00 C ATOM 215 CG TYR A 13 -3.168 3.194 0.231 1.00 0.00 C ATOM 216 CD1 TYR A 13 -2.194 2.713 1.091 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.497 3.025 0.596 1.00 0.00 C ATOM 218 CE1 TYR A 13 -2.530 2.087 2.266 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.839 2.398 1.771 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.851 1.930 2.602 1.00 0.00 C ATOM 221 OH TYR A 13 -4.180 1.311 3.774 1.00 0.00 O ATOM 0 H TYR A 13 -3.931 1.517 -1.848 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.401 3.677 -3.144 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.882 4.476 -0.892 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.582 4.636 -1.288 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.152 2.833 0.833 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.276 3.393 -0.055 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.757 1.719 2.924 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.878 2.274 2.039 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.155 1.280 3.865 1.00 0.00 H new ATOM 231 N ARG A 14 -0.254 2.629 -2.132 1.00 0.00 N ATOM 232 CA ARG A 14 0.907 1.825 -1.960 1.00 0.00 C ATOM 233 C ARG A 14 1.565 2.124 -0.642 1.00 0.00 C ATOM 234 O ARG A 14 1.576 3.275 -0.174 1.00 0.00 O ATOM 235 CB ARG A 14 1.900 2.043 -3.087 1.00 0.00 C ATOM 236 CG ARG A 14 1.390 1.676 -4.467 1.00 0.00 C ATOM 237 CD ARG A 14 2.476 1.915 -5.473 1.00 0.00 C ATOM 238 NE ARG A 14 2.100 1.594 -6.848 1.00 0.00 N ATOM 239 CZ ARG A 14 2.974 1.616 -7.861 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.226 2.012 -7.638 1.00 0.00 N ATOM 241 NH2 ARG A 14 2.601 1.265 -9.087 1.00 0.00 N ATOM 0 H ARG A 14 -0.072 3.624 -2.260 1.00 0.00 H new ATOM 0 HA ARG A 14 0.590 0.782 -1.975 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.197 3.092 -3.092 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.797 1.459 -2.880 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.082 0.631 -4.488 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.511 2.272 -4.714 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.776 2.962 -5.425 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.347 1.321 -5.198 1.00 0.00 H new ATOM 0 HE ARG A 14 1.131 1.343 -7.044 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.512 2.295 -6.701 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.899 2.032 -8.404 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.639 0.975 -9.264 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.276 1.286 -9.851 1.00 0.00 H new ATOM 255 N LYS A 15 2.069 1.102 -0.028 1.00 0.00 N ATOM 256 CA LYS A 15 2.826 1.230 1.179 1.00 0.00 C ATOM 257 C LYS A 15 4.233 0.798 0.890 1.00 0.00 C ATOM 258 O LYS A 15 4.469 -0.344 0.484 1.00 0.00 O ATOM 259 CB LYS A 15 2.243 0.385 2.306 1.00 0.00 C ATOM 260 CG LYS A 15 0.826 0.758 2.696 1.00 0.00 C ATOM 261 CD LYS A 15 0.317 -0.084 3.862 1.00 0.00 C ATOM 262 CE LYS A 15 1.087 0.183 5.155 1.00 0.00 C ATOM 263 NZ LYS A 15 0.995 1.597 5.579 1.00 0.00 N ATOM 0 H LYS A 15 1.966 0.141 -0.354 1.00 0.00 H new ATOM 0 HA LYS A 15 2.797 2.268 1.510 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.261 -0.663 2.006 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.885 0.476 3.182 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.790 1.813 2.967 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.167 0.626 1.838 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.741 0.125 4.023 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.398 -1.140 3.606 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.698 -0.458 5.946 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.134 -0.085 5.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.337 1.689 6.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.578 2.186 4.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.005 1.911 5.527 1.00 0.00 H new