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 4.093 -2.112 -1.845 1.00 0.00 N ATOM 60 CA PHE A 4 2.908 -2.892 -1.990 1.00 0.00 C ATOM 61 C PHE A 4 1.709 -1.991 -2.053 1.00 0.00 C ATOM 62 O PHE A 4 1.726 -0.873 -1.511 1.00 0.00 O ATOM 63 CB PHE A 4 2.774 -3.944 -0.873 1.00 0.00 C ATOM 64 CG PHE A 4 2.813 -3.410 0.544 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.024 -3.137 1.168 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.645 -3.205 1.252 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.062 -2.669 2.463 1.00 0.00 C ATOM 68 CE2 PHE A 4 1.679 -2.736 2.549 1.00 0.00 C ATOM 69 CZ PHE A 4 2.886 -2.467 3.153 1.00 0.00 C ATOM 0 HA PHE A 4 2.973 -3.446 -2.927 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.834 -4.478 -1.014 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.576 -4.673 -0.989 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.948 -3.294 0.631 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.694 -3.414 0.785 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.010 -2.461 2.936 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.758 -2.580 3.091 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.912 -2.098 4.168 1.00 0.00 H new ATOM 79 N ARG A 5 0.698 -2.439 -2.725 1.00 0.00 N ATOM 80 CA ARG A 5 -0.482 -1.664 -2.883 1.00 0.00 C ATOM 81 C ARG A 5 -1.570 -2.229 -2.001 1.00 0.00 C ATOM 82 O ARG A 5 -1.915 -3.408 -2.103 1.00 0.00 O ATOM 83 CB ARG A 5 -0.926 -1.658 -4.341 1.00 0.00 C ATOM 84 CG ARG A 5 -2.069 -0.707 -4.630 1.00 0.00 C ATOM 85 CD ARG A 5 -2.539 -0.824 -6.064 1.00 0.00 C ATOM 86 NE ARG A 5 -3.169 -2.121 -6.335 1.00 0.00 N ATOM 87 CZ ARG A 5 -3.968 -2.384 -7.375 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.271 -1.425 -8.250 1.00 0.00 N ATOM 89 NH2 ARG A 5 -4.478 -3.605 -7.529 1.00 0.00 N ATOM 0 H ARG A 5 0.670 -3.352 -3.178 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.278 -0.634 -2.589 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.076 -1.390 -4.968 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.225 -2.667 -4.624 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.899 -0.918 -3.956 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.751 0.317 -4.433 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.249 -0.025 -6.279 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.691 -0.686 -6.735 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.983 -2.881 -5.680 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.893 -0.485 -8.128 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.881 -1.631 -9.041 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.259 -4.338 -6.854 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.087 -3.807 -8.322 1.00 0.00 H new ATOM 103 N VAL A 6 -2.087 -1.414 -1.145 1.00 0.00 N ATOM 104 CA VAL A 6 -3.133 -1.809 -0.256 1.00 0.00 C ATOM 105 C VAL A 6 -4.431 -1.309 -0.828 1.00 0.00 C ATOM 106 O VAL A 6 -4.534 -0.147 -1.204 1.00 0.00 O ATOM 107 CB VAL A 6 -2.941 -1.213 1.167 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.054 -1.654 2.117 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.590 -1.600 1.731 1.00 0.00 C ATOM 0 H VAL A 6 -1.794 -0.443 -1.040 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.125 -2.895 -0.160 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.988 -0.128 1.075 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.886 -1.218 3.102 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.016 -1.318 1.731 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.055 -2.741 2.197 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.476 -1.173 2.727 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.518 -2.686 1.791 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.802 -1.220 1.081 1.00 0.00 H new ATOM 119 N CYS A 7 -5.384 -2.164 -0.931 1.00 0.00 N ATOM 120 CA CYS A 7 -6.672 -1.784 -1.406 1.00 0.00 C ATOM 121 C CYS A 7 -7.632 -1.811 -0.264 1.00 0.00 C ATOM 122 O CYS A 7 -7.943 -2.875 0.282 1.00 0.00 O ATOM 123 CB CYS A 7 -7.134 -2.694 -2.545 1.00 0.00 C ATOM 124 SG CYS A 7 -6.215 -2.464 -4.107 1.00 0.00 S ATOM 0 H CYS A 7 -5.296 -3.151 -0.688 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.625 -0.774 -1.812 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.036 -3.732 -2.228 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.193 -2.516 -2.730 1.00 0.00 H new ATOM 129 N TYR A 8 -8.055 -0.653 0.142 1.00 0.00 N ATOM 130 CA TYR A 8 -8.932 -0.534 1.250 1.00 0.00 C ATOM 131 C TYR A 8 -10.098 0.324 0.835 1.00 0.00 C ATOM 132 O TYR A 8 -9.901 1.420 0.332 1.00 0.00 O ATOM 133 CB TYR A 8 -8.197 0.116 2.427 1.00 0.00 C ATOM 134 CG TYR A 8 -8.844 -0.148 3.775 1.00 0.00 C ATOM 135 CD1 TYR A 8 -8.303 -1.084 4.635 1.00 0.00 C ATOM 136 CD2 TYR A 8 -9.995 0.516 4.179 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.880 -1.355 5.850 1.00 0.00 C ATOM 138 CE2 TYR A 8 -10.578 0.255 5.396 1.00 0.00 C ATOM 139 CZ TYR A 8 -10.024 -0.679 6.228 1.00 0.00 C ATOM 140 OH TYR A 8 -10.628 -0.945 7.437 1.00 0.00 O ATOM 0 H TYR A 8 -7.797 0.234 -0.291 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.282 -1.518 1.562 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.171 -0.250 2.449 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.148 1.192 2.263 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.407 -1.613 4.345 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.440 1.251 3.525 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.443 -2.092 6.507 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.470 0.785 5.694 1.00 0.00 H new ATOM 0 HH TYR A 8 -11.420 -0.377 7.539 1.00 0.00 H new ATOM 150 N ARG A 9 -11.303 -0.205 0.997 1.00 0.00 N ATOM 151 CA ARG A 9 -12.591 0.476 0.691 1.00 0.00 C ATOM 152 C ARG A 9 -12.671 1.033 -0.736 1.00 0.00 C ATOM 153 O ARG A 9 -13.407 1.980 -1.010 1.00 0.00 O ATOM 154 CB ARG A 9 -12.980 1.537 1.764 1.00 0.00 C ATOM 155 CG ARG A 9 -12.068 2.746 1.924 1.00 0.00 C ATOM 156 CD ARG A 9 -12.570 3.668 3.023 1.00 0.00 C ATOM 157 NE ARG A 9 -12.945 2.927 4.245 1.00 0.00 N ATOM 158 CZ ARG A 9 -12.490 3.155 5.486 1.00 0.00 C ATOM 159 NH1 ARG A 9 -11.499 4.007 5.700 1.00 0.00 N ATOM 160 NH2 ARG A 9 -13.019 2.497 6.512 1.00 0.00 N ATOM 0 H ARG A 9 -11.435 -1.151 1.356 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.345 -0.309 0.739 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.981 1.900 1.530 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.041 1.033 2.728 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.056 2.414 2.157 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.015 3.293 0.982 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -11.796 4.397 3.265 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.432 4.227 2.660 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.616 2.167 4.134 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.072 4.500 4.916 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.163 4.171 6.649 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.767 1.822 6.354 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.677 2.667 7.458 1.00 0.00 H new ATOM 174 N GLY A 10 -11.951 0.410 -1.643 1.00 0.00 N ATOM 175 CA GLY A 10 -11.965 0.831 -3.023 1.00 0.00 C ATOM 176 C GLY A 10 -10.791 1.716 -3.349 1.00 0.00 C ATOM 177 O GLY A 10 -10.505 1.982 -4.519 1.00 0.00 O ATOM 0 H GLY A 10 -11.349 -0.390 -1.448 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.950 -0.046 -3.671 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.892 1.365 -3.231 1.00 0.00 H new ATOM 181 N ILE A 11 -10.106 2.156 -2.325 1.00 0.00 N ATOM 182 CA ILE A 11 -8.975 3.026 -2.460 1.00 0.00 C ATOM 183 C ILE A 11 -7.714 2.186 -2.418 1.00 0.00 C ATOM 184 O ILE A 11 -7.379 1.600 -1.385 1.00 0.00 O ATOM 185 CB ILE A 11 -8.927 4.063 -1.300 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.251 4.849 -1.194 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.746 5.020 -1.468 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.594 5.682 -2.413 1.00 0.00 C ATOM 0 H ILE A 11 -10.325 1.913 -1.359 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.055 3.565 -3.404 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.789 3.509 -0.371 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.062 4.144 -1.013 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.199 5.505 -0.325 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.736 5.734 -0.644 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.815 4.453 -1.468 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.844 5.556 -2.412 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.540 6.198 -2.247 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.806 6.415 -2.586 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.683 5.033 -3.284 1.00 0.00 H new ATOM 200 N CYS A 12 -7.061 2.072 -3.528 1.00 0.00 N ATOM 201 CA CYS A 12 -5.823 1.346 -3.581 1.00 0.00 C ATOM 202 C CYS A 12 -4.670 2.324 -3.541 1.00 0.00 C ATOM 203 O CYS A 12 -4.546 3.194 -4.409 1.00 0.00 O ATOM 204 CB CYS A 12 -5.756 0.463 -4.822 1.00 0.00 C ATOM 205 SG CYS A 12 -7.070 -0.806 -4.921 1.00 0.00 S ATOM 0 H CYS A 12 -7.361 2.472 -4.417 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.759 0.686 -2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.813 1.097 -5.707 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.786 -0.034 -4.847 1.00 0.00 H new ATOM 210 N TYR A 13 -3.859 2.212 -2.531 1.00 0.00 N ATOM 211 CA TYR A 13 -2.749 3.111 -2.328 1.00 0.00 C ATOM 212 C TYR A 13 -1.466 2.320 -2.128 1.00 0.00 C ATOM 213 O TYR A 13 -1.510 1.118 -1.910 1.00 0.00 O ATOM 214 CB TYR A 13 -3.027 4.031 -1.133 1.00 0.00 C ATOM 215 CG TYR A 13 -3.282 3.312 0.176 1.00 0.00 C ATOM 216 CD1 TYR A 13 -4.563 2.907 0.532 1.00 0.00 C ATOM 217 CD2 TYR A 13 -2.245 3.044 1.053 1.00 0.00 C ATOM 218 CE1 TYR A 13 -4.797 2.261 1.718 1.00 0.00 C ATOM 219 CE2 TYR A 13 -2.471 2.397 2.239 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.748 2.006 2.569 1.00 0.00 C ATOM 221 OH TYR A 13 -3.976 1.357 3.750 1.00 0.00 O ATOM 0 H TYR A 13 -3.945 1.490 -1.816 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.626 3.735 -3.213 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.178 4.702 -1.003 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.892 4.653 -1.364 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.388 3.105 -0.137 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.241 3.350 0.798 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.798 1.955 1.982 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.651 2.195 2.912 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.131 1.254 4.235 1.00 0.00 H new ATOM 231 N ARG A 14 -0.353 2.988 -2.171 1.00 0.00 N ATOM 232 CA ARG A 14 0.937 2.338 -2.092 1.00 0.00 C ATOM 233 C ARG A 14 1.679 2.635 -0.783 1.00 0.00 C ATOM 234 O ARG A 14 1.831 3.794 -0.387 1.00 0.00 O ATOM 235 CB ARG A 14 1.796 2.753 -3.290 1.00 0.00 C ATOM 236 CG ARG A 14 3.259 2.409 -3.134 1.00 0.00 C ATOM 237 CD ARG A 14 4.088 2.861 -4.309 1.00 0.00 C ATOM 238 NE ARG A 14 3.916 1.999 -5.478 1.00 0.00 N ATOM 239 CZ ARG A 14 4.627 2.110 -6.600 1.00 0.00 C ATOM 240 NH1 ARG A 14 5.472 3.119 -6.749 1.00 0.00 N ATOM 241 NH2 ARG A 14 4.489 1.217 -7.571 1.00 0.00 N ATOM 0 H ARG A 14 -0.305 4.003 -2.262 1.00 0.00 H new ATOM 0 HA ARG A 14 0.757 1.263 -2.112 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.411 2.269 -4.187 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.698 3.828 -3.441 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.642 2.871 -2.224 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.364 1.331 -3.013 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.814 3.883 -4.571 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.140 2.876 -4.024 1.00 0.00 H new ATOM 0 HE ARG A 14 3.207 1.267 -5.432 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.578 3.810 -6.006 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.017 3.205 -7.607 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.836 0.441 -7.461 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.035 1.307 -8.428 1.00 0.00 H new ATOM 255 N LYS A 15 2.155 1.582 -0.144 1.00 0.00 N ATOM 256 CA LYS A 15 2.983 1.701 1.038 1.00 0.00 C ATOM 257 C LYS A 15 4.370 1.148 0.692 1.00 0.00 C ATOM 258 O LYS A 15 4.475 0.143 -0.033 1.00 0.00 O ATOM 259 CB LYS A 15 2.385 0.933 2.231 1.00 0.00 C ATOM 260 CG LYS A 15 0.992 1.399 2.650 1.00 0.00 C ATOM 261 CD LYS A 15 0.491 0.685 3.915 1.00 0.00 C ATOM 262 CE LYS A 15 1.340 1.030 5.131 1.00 0.00 C ATOM 263 NZ LYS A 15 0.830 0.420 6.378 1.00 0.00 N ATOM 0 H LYS A 15 1.977 0.620 -0.432 1.00 0.00 H new ATOM 0 HA LYS A 15 3.044 2.748 1.335 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.339 -0.126 1.979 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.058 1.029 3.083 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.009 2.475 2.826 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.292 1.221 1.834 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.546 0.964 4.104 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.506 -0.393 3.755 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.363 0.696 4.961 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.374 2.113 5.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.445 0.688 7.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.137 0.758 6.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.822 -0.615 6.280 1.00 0.00 H new