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 4.168 -2.101 -2.355 1.00 0.00 N ATOM 60 CA PHE A 4 3.055 -2.976 -2.578 1.00 0.00 C ATOM 61 C PHE A 4 1.779 -2.174 -2.656 1.00 0.00 C ATOM 62 O PHE A 4 1.692 -1.081 -2.093 1.00 0.00 O ATOM 63 CB PHE A 4 2.981 -4.045 -1.467 1.00 0.00 C ATOM 64 CG PHE A 4 3.138 -3.502 -0.055 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.403 -3.329 0.498 1.00 0.00 C ATOM 66 CD2 PHE A 4 2.038 -3.158 0.703 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.558 -2.822 1.768 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.190 -2.653 1.979 1.00 0.00 C ATOM 69 CZ PHE A 4 3.449 -2.482 2.511 1.00 0.00 C ATOM 0 HA PHE A 4 3.190 -3.494 -3.528 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.023 -4.560 -1.540 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.757 -4.789 -1.645 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.276 -3.597 -0.078 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.047 -3.285 0.294 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.547 -2.691 2.181 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.319 -2.391 2.562 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.566 -2.083 3.508 1.00 0.00 H new ATOM 79 N ARG A 5 0.823 -2.674 -3.386 1.00 0.00 N ATOM 80 CA ARG A 5 -0.446 -2.013 -3.503 1.00 0.00 C ATOM 81 C ARG A 5 -1.344 -2.400 -2.345 1.00 0.00 C ATOM 82 O ARG A 5 -1.465 -3.587 -2.003 1.00 0.00 O ATOM 83 CB ARG A 5 -1.122 -2.309 -4.859 1.00 0.00 C ATOM 84 CG ARG A 5 -2.543 -1.754 -4.985 1.00 0.00 C ATOM 85 CD ARG A 5 -3.167 -2.068 -6.342 1.00 0.00 C ATOM 86 NE ARG A 5 -2.555 -1.299 -7.436 1.00 0.00 N ATOM 87 CZ ARG A 5 -2.967 -1.326 -8.717 1.00 0.00 C ATOM 88 NH1 ARG A 5 -3.906 -2.182 -9.099 1.00 0.00 N ATOM 89 NH2 ARG A 5 -2.417 -0.512 -9.620 1.00 0.00 N ATOM 0 H ARG A 5 0.899 -3.544 -3.913 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.272 -0.938 -3.464 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.508 -1.891 -5.657 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.150 -3.388 -5.010 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.166 -2.173 -4.195 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.524 -0.674 -4.837 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.062 -3.133 -6.548 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.235 -1.854 -6.305 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.760 -0.702 -7.207 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.318 -2.823 -8.421 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.216 -2.199 -10.071 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.680 0.135 -9.341 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.734 -0.537 -10.589 1.00 0.00 H new ATOM 103 N VAL A 6 -1.923 -1.416 -1.728 1.00 0.00 N ATOM 104 CA VAL A 6 -2.844 -1.614 -0.658 1.00 0.00 C ATOM 105 C VAL A 6 -4.156 -1.023 -1.072 1.00 0.00 C ATOM 106 O VAL A 6 -4.205 0.103 -1.565 1.00 0.00 O ATOM 107 CB VAL A 6 -2.370 -0.929 0.662 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.390 -1.113 1.785 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.034 -1.477 1.096 1.00 0.00 C ATOM 0 H VAL A 6 -1.764 -0.436 -1.961 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.925 -2.683 -0.459 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.272 0.137 0.457 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.028 -0.624 2.689 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.341 -0.670 1.489 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.530 -2.176 1.979 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.722 -0.986 2.018 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.119 -2.550 1.267 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.294 -1.291 0.317 1.00 0.00 H new ATOM 119 N CYS A 7 -5.178 -1.778 -0.942 1.00 0.00 N ATOM 120 CA CYS A 7 -6.484 -1.297 -1.180 1.00 0.00 C ATOM 121 C CYS A 7 -7.154 -1.201 0.148 1.00 0.00 C ATOM 122 O CYS A 7 -7.395 -2.201 0.828 1.00 0.00 O ATOM 123 CB CYS A 7 -7.242 -2.198 -2.153 1.00 0.00 C ATOM 124 SG CYS A 7 -6.470 -2.304 -3.815 1.00 0.00 S ATOM 0 H CYS A 7 -5.132 -2.758 -0.664 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.460 -0.318 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.310 -3.200 -1.729 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.261 -1.827 -2.259 1.00 0.00 H new ATOM 129 N TYR A 8 -7.355 0.006 0.557 1.00 0.00 N ATOM 130 CA TYR A 8 -7.888 0.299 1.831 1.00 0.00 C ATOM 131 C TYR A 8 -9.278 0.844 1.645 1.00 0.00 C ATOM 132 O TYR A 8 -9.457 1.990 1.196 1.00 0.00 O ATOM 133 CB TYR A 8 -6.985 1.323 2.515 1.00 0.00 C ATOM 134 CG TYR A 8 -7.200 1.484 3.999 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.635 0.586 4.887 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.937 2.540 4.515 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.792 0.732 6.242 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.105 2.689 5.875 1.00 0.00 C ATOM 139 CZ TYR A 8 -7.527 1.782 6.733 1.00 0.00 C ATOM 140 OH TYR A 8 -7.676 1.932 8.086 1.00 0.00 O ATOM 0 H TYR A 8 -7.146 0.832 -0.004 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.937 -0.593 2.456 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.947 1.039 2.344 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.133 2.291 2.036 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.060 -0.245 4.506 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.385 3.255 3.842 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.339 0.024 6.920 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.686 3.512 6.264 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.223 2.724 8.269 1.00 0.00 H new ATOM 150 N ARG A 9 -10.253 -0.012 1.885 1.00 0.00 N ATOM 151 CA ARG A 9 -11.676 0.322 1.807 1.00 0.00 C ATOM 152 C ARG A 9 -12.081 0.718 0.380 1.00 0.00 C ATOM 153 O ARG A 9 -13.015 1.502 0.166 1.00 0.00 O ATOM 154 CB ARG A 9 -12.033 1.421 2.816 1.00 0.00 C ATOM 155 CG ARG A 9 -11.739 1.042 4.263 1.00 0.00 C ATOM 156 CD ARG A 9 -12.179 2.127 5.223 1.00 0.00 C ATOM 157 NE ARG A 9 -11.471 3.392 4.988 1.00 0.00 N ATOM 158 CZ ARG A 9 -11.481 4.442 5.810 1.00 0.00 C ATOM 159 NH1 ARG A 9 -12.236 4.434 6.901 1.00 0.00 N ATOM 160 NH2 ARG A 9 -10.748 5.512 5.518 1.00 0.00 N ATOM 0 H ARG A 9 -10.081 -0.983 2.146 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.245 -0.570 2.068 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.478 2.325 2.566 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.092 1.660 2.720 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.250 0.110 4.507 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.671 0.861 4.383 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.252 2.288 5.120 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -12.003 1.798 6.247 1.00 0.00 H new ATOM 0 HE ARG A 9 -10.929 3.474 4.128 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.814 3.621 7.115 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.239 5.241 7.525 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.182 5.527 4.669 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.751 6.318 6.143 1.00 0.00 H new ATOM 174 N GLY A 10 -11.405 0.135 -0.588 1.00 0.00 N ATOM 175 CA GLY A 10 -11.691 0.406 -1.975 1.00 0.00 C ATOM 176 C GLY A 10 -10.718 1.384 -2.594 1.00 0.00 C ATOM 177 O GLY A 10 -10.718 1.578 -3.811 1.00 0.00 O ATOM 0 H GLY A 10 -10.650 -0.533 -0.435 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.666 -0.528 -2.536 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.703 0.803 -2.062 1.00 0.00 H new ATOM 181 N ILE A 11 -9.895 1.999 -1.775 1.00 0.00 N ATOM 182 CA ILE A 11 -8.911 2.957 -2.252 1.00 0.00 C ATOM 183 C ILE A 11 -7.576 2.238 -2.422 1.00 0.00 C ATOM 184 O ILE A 11 -6.982 1.804 -1.443 1.00 0.00 O ATOM 185 CB ILE A 11 -8.743 4.123 -1.236 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.103 4.778 -0.917 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.750 5.166 -1.749 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.820 5.382 -2.110 1.00 0.00 C ATOM 0 H ILE A 11 -9.885 1.854 -0.765 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.245 3.373 -3.202 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.342 3.702 -0.314 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.752 4.029 -0.463 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.947 5.559 -0.172 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.654 5.968 -1.017 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.778 4.698 -1.904 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.109 5.577 -2.693 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.765 5.817 -1.785 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.197 6.158 -2.554 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.014 4.605 -2.849 1.00 0.00 H new ATOM 200 N CYS A 12 -7.131 2.091 -3.638 1.00 0.00 N ATOM 201 CA CYS A 12 -5.899 1.378 -3.910 1.00 0.00 C ATOM 202 C CYS A 12 -4.744 2.338 -4.137 1.00 0.00 C ATOM 203 O CYS A 12 -4.817 3.241 -4.980 1.00 0.00 O ATOM 204 CB CYS A 12 -6.072 0.442 -5.103 1.00 0.00 C ATOM 205 SG CYS A 12 -7.372 -0.827 -4.881 1.00 0.00 S ATOM 0 H CYS A 12 -7.601 2.455 -4.467 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.660 0.776 -3.034 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.308 1.037 -5.985 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.123 -0.057 -5.299 1.00 0.00 H new ATOM 210 N TYR A 13 -3.703 2.163 -3.373 1.00 0.00 N ATOM 211 CA TYR A 13 -2.522 2.990 -3.449 1.00 0.00 C ATOM 212 C TYR A 13 -1.295 2.153 -3.199 1.00 0.00 C ATOM 213 O TYR A 13 -1.407 1.015 -2.760 1.00 0.00 O ATOM 214 CB TYR A 13 -2.598 4.128 -2.411 1.00 0.00 C ATOM 215 CG TYR A 13 -2.813 3.681 -0.967 1.00 0.00 C ATOM 216 CD1 TYR A 13 -1.741 3.396 -0.118 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.095 3.561 -0.451 1.00 0.00 C ATOM 218 CE1 TYR A 13 -1.953 3.012 1.184 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.308 3.173 0.848 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.238 2.902 1.659 1.00 0.00 C ATOM 221 OH TYR A 13 -3.450 2.526 2.952 1.00 0.00 O ATOM 0 H TYR A 13 -3.646 1.430 -2.666 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.463 3.427 -4.446 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.675 4.706 -2.461 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.410 4.799 -2.691 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.731 3.479 -0.491 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.943 3.777 -1.084 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.115 2.798 1.830 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.314 3.082 1.229 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.413 2.497 3.131 1.00 0.00 H new ATOM 231 N ARG A 14 -0.137 2.689 -3.485 1.00 0.00 N ATOM 232 CA ARG A 14 1.082 1.994 -3.172 1.00 0.00 C ATOM 233 C ARG A 14 1.539 2.388 -1.802 1.00 0.00 C ATOM 234 O ARG A 14 1.488 3.571 -1.422 1.00 0.00 O ATOM 235 CB ARG A 14 2.211 2.270 -4.158 1.00 0.00 C ATOM 236 CG ARG A 14 1.968 1.809 -5.574 1.00 0.00 C ATOM 237 CD ARG A 14 3.214 2.013 -6.415 1.00 0.00 C ATOM 238 NE ARG A 14 3.668 3.410 -6.393 1.00 0.00 N ATOM 239 CZ ARG A 14 4.936 3.816 -6.502 1.00 0.00 C ATOM 240 NH1 ARG A 14 5.908 2.938 -6.733 1.00 0.00 N ATOM 241 NH2 ARG A 14 5.223 5.109 -6.387 1.00 0.00 N ATOM 0 H ARG A 14 -0.013 3.598 -3.931 1.00 0.00 H new ATOM 0 HA ARG A 14 0.855 0.930 -3.230 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.403 3.343 -4.172 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.117 1.789 -3.789 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.687 0.756 -5.578 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.135 2.363 -6.006 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.011 1.367 -6.046 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.011 1.714 -7.443 1.00 0.00 H new ATOM 0 HE ARG A 14 2.955 4.131 -6.285 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.688 1.947 -6.828 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.874 3.256 -6.815 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.477 5.784 -6.217 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.189 5.426 -6.469 1.00 0.00 H new ATOM 255 N LYS A 15 1.947 1.431 -1.069 1.00 0.00 N ATOM 256 CA LYS A 15 2.481 1.635 0.215 1.00 0.00 C ATOM 257 C LYS A 15 3.829 0.975 0.210 1.00 0.00 C ATOM 258 O LYS A 15 3.950 -0.184 -0.164 1.00 0.00 O ATOM 259 CB LYS A 15 1.541 1.033 1.259 1.00 0.00 C ATOM 260 CG LYS A 15 1.893 1.333 2.705 1.00 0.00 C ATOM 261 CD LYS A 15 0.816 0.785 3.629 1.00 0.00 C ATOM 262 CE LYS A 15 1.130 1.055 5.089 1.00 0.00 C ATOM 263 NZ LYS A 15 0.084 0.518 5.994 1.00 0.00 N ATOM 0 H LYS A 15 1.918 0.452 -1.355 1.00 0.00 H new ATOM 0 HA LYS A 15 2.585 2.690 0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.532 1.396 1.066 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.522 -0.049 1.125 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.857 0.888 2.953 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.993 2.409 2.848 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.144 1.235 3.375 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.715 -0.289 3.472 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.091 0.608 5.341 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.227 2.129 5.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.339 0.725 6.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.829 0.963 5.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.008 -0.511 5.865 1.00 0.00 H new