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 4.102 -2.186 -1.833 1.00 0.00 N ATOM 60 CA PHE A 4 2.912 -2.963 -2.030 1.00 0.00 C ATOM 61 C PHE A 4 1.714 -2.070 -2.177 1.00 0.00 C ATOM 62 O PHE A 4 1.734 -0.916 -1.743 1.00 0.00 O ATOM 63 CB PHE A 4 2.724 -4.006 -0.905 1.00 0.00 C ATOM 64 CG PHE A 4 2.828 -3.465 0.505 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.069 -3.287 1.101 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.698 -3.153 1.236 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.177 -2.806 2.388 1.00 0.00 C ATOM 68 CE2 PHE A 4 1.804 -2.672 2.527 1.00 0.00 C ATOM 69 CZ PHE A 4 3.045 -2.498 3.101 1.00 0.00 C ATOM 0 HA PHE A 4 3.021 -3.522 -2.959 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.747 -4.474 -1.026 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.470 -4.790 -1.031 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.964 -3.529 0.547 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.722 -3.286 0.794 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.151 -2.672 2.835 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.913 -2.432 3.087 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.127 -2.120 4.109 1.00 0.00 H new ATOM 79 N ARG A 5 0.698 -2.576 -2.808 1.00 0.00 N ATOM 80 CA ARG A 5 -0.500 -1.823 -3.029 1.00 0.00 C ATOM 81 C ARG A 5 -1.517 -2.191 -1.979 1.00 0.00 C ATOM 82 O ARG A 5 -1.912 -3.358 -1.871 1.00 0.00 O ATOM 83 CB ARG A 5 -1.048 -2.104 -4.426 1.00 0.00 C ATOM 84 CG ARG A 5 -2.320 -1.344 -4.779 1.00 0.00 C ATOM 85 CD ARG A 5 -2.806 -1.706 -6.175 1.00 0.00 C ATOM 86 NE ARG A 5 -3.120 -3.138 -6.296 1.00 0.00 N ATOM 87 CZ ARG A 5 -3.159 -3.827 -7.445 1.00 0.00 C ATOM 88 NH1 ARG A 5 -2.868 -3.237 -8.603 1.00 0.00 N ATOM 89 NH2 ARG A 5 -3.469 -5.115 -7.422 1.00 0.00 N ATOM 0 H ARG A 5 0.676 -3.524 -3.185 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.280 -0.758 -2.957 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.279 -1.858 -5.159 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.243 -3.173 -4.516 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.097 -1.572 -4.050 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.134 -0.271 -4.722 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.693 -1.119 -6.413 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.042 -1.440 -6.905 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.324 -3.648 -5.436 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.612 -2.250 -8.622 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.901 -3.772 -9.471 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.676 -5.574 -6.535 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.501 -5.647 -8.291 1.00 0.00 H new ATOM 103 N VAL A 6 -1.919 -1.236 -1.205 1.00 0.00 N ATOM 104 CA VAL A 6 -2.901 -1.458 -0.195 1.00 0.00 C ATOM 105 C VAL A 6 -4.213 -0.964 -0.727 1.00 0.00 C ATOM 106 O VAL A 6 -4.321 0.182 -1.144 1.00 0.00 O ATOM 107 CB VAL A 6 -2.577 -0.709 1.126 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.620 -1.009 2.202 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.193 -1.067 1.625 1.00 0.00 C ATOM 0 H VAL A 6 -1.574 -0.277 -1.256 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.926 -2.522 0.039 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.604 0.360 0.912 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.366 -0.470 3.115 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.603 -0.691 1.855 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.636 -2.080 2.405 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.990 -0.530 2.551 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.139 -2.140 1.809 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.453 -0.789 0.875 1.00 0.00 H new ATOM 119 N CYS A 7 -5.165 -1.818 -0.763 1.00 0.00 N ATOM 120 CA CYS A 7 -6.471 -1.456 -1.184 1.00 0.00 C ATOM 121 C CYS A 7 -7.342 -1.467 0.015 1.00 0.00 C ATOM 122 O CYS A 7 -7.575 -2.514 0.625 1.00 0.00 O ATOM 123 CB CYS A 7 -6.980 -2.395 -2.271 1.00 0.00 C ATOM 124 SG CYS A 7 -6.035 -2.279 -3.826 1.00 0.00 S ATOM 0 H CYS A 7 -5.063 -2.798 -0.499 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.469 -0.461 -1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.938 -3.421 -1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.028 -2.171 -2.473 1.00 0.00 H new ATOM 129 N TYR A 8 -7.739 -0.302 0.413 1.00 0.00 N ATOM 130 CA TYR A 8 -8.502 -0.127 1.595 1.00 0.00 C ATOM 131 C TYR A 8 -9.812 0.533 1.220 1.00 0.00 C ATOM 132 O TYR A 8 -9.835 1.721 0.857 1.00 0.00 O ATOM 133 CB TYR A 8 -7.703 0.753 2.565 1.00 0.00 C ATOM 134 CG TYR A 8 -8.184 0.728 3.993 1.00 0.00 C ATOM 135 CD1 TYR A 8 -9.166 1.590 4.444 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.636 -0.163 4.894 1.00 0.00 C ATOM 137 CE1 TYR A 8 -9.582 1.556 5.753 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.047 -0.204 6.200 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.023 0.658 6.626 1.00 0.00 C ATOM 140 OH TYR A 8 -9.438 0.622 7.931 1.00 0.00 O ATOM 0 H TYR A 8 -7.537 0.565 -0.085 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.711 -1.081 2.079 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.660 0.437 2.543 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.732 1.782 2.206 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.611 2.298 3.760 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.866 -0.843 4.562 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.349 2.236 6.094 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.605 -0.910 6.888 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.941 -0.072 8.413 1.00 0.00 H new ATOM 150 N ARG A 9 -10.885 -0.255 1.232 1.00 0.00 N ATOM 151 CA ARG A 9 -12.241 0.210 0.913 1.00 0.00 C ATOM 152 C ARG A 9 -12.325 0.687 -0.537 1.00 0.00 C ATOM 153 O ARG A 9 -13.066 1.613 -0.861 1.00 0.00 O ATOM 154 CB ARG A 9 -12.694 1.318 1.891 1.00 0.00 C ATOM 155 CG ARG A 9 -12.822 0.874 3.350 1.00 0.00 C ATOM 156 CD ARG A 9 -13.913 -0.169 3.526 1.00 0.00 C ATOM 157 NE ARG A 9 -14.063 -0.595 4.928 1.00 0.00 N ATOM 158 CZ ARG A 9 -15.115 -1.292 5.405 1.00 0.00 C ATOM 159 NH1 ARG A 9 -16.152 -1.570 4.612 1.00 0.00 N ATOM 160 NH2 ARG A 9 -15.128 -1.689 6.671 1.00 0.00 N ATOM 0 H ARG A 9 -10.841 -1.247 1.466 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.922 -0.633 1.030 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.983 2.143 1.838 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.657 1.705 1.558 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.870 0.466 3.691 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.041 1.739 3.976 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.860 0.236 3.169 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.685 -1.037 2.908 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.321 -0.346 5.583 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.151 -1.255 3.642 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.946 -2.097 4.976 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -14.343 -1.467 7.283 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -15.923 -2.216 7.032 1.00 0.00 H new ATOM 174 N GLY A 10 -11.561 0.035 -1.403 1.00 0.00 N ATOM 175 CA GLY A 10 -11.572 0.354 -2.818 1.00 0.00 C ATOM 176 C GLY A 10 -10.464 1.303 -3.199 1.00 0.00 C ATOM 177 O GLY A 10 -10.047 1.376 -4.367 1.00 0.00 O ATOM 0 H GLY A 10 -10.925 -0.720 -1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.475 -0.565 -3.396 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.533 0.796 -3.081 1.00 0.00 H new ATOM 181 N ILE A 11 -9.970 2.023 -2.223 1.00 0.00 N ATOM 182 CA ILE A 11 -8.935 2.990 -2.445 1.00 0.00 C ATOM 183 C ILE A 11 -7.594 2.293 -2.365 1.00 0.00 C ATOM 184 O ILE A 11 -7.181 1.836 -1.295 1.00 0.00 O ATOM 185 CB ILE A 11 -9.003 4.139 -1.401 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.420 4.758 -1.351 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.955 5.210 -1.694 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.920 5.315 -2.672 1.00 0.00 C ATOM 0 H ILE A 11 -10.277 1.952 -1.253 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.070 3.434 -3.431 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.784 3.713 -0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.121 3.998 -1.005 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.426 5.558 -0.610 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.025 6.002 -0.948 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.960 4.765 -1.659 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.130 5.629 -2.685 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.920 5.727 -2.538 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.247 6.101 -3.014 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.953 4.517 -3.414 1.00 0.00 H new ATOM 200 N CYS A 12 -6.950 2.177 -3.484 1.00 0.00 N ATOM 201 CA CYS A 12 -5.681 1.508 -3.562 1.00 0.00 C ATOM 202 C CYS A 12 -4.549 2.511 -3.610 1.00 0.00 C ATOM 203 O CYS A 12 -4.532 3.426 -4.453 1.00 0.00 O ATOM 204 CB CYS A 12 -5.633 0.589 -4.772 1.00 0.00 C ATOM 205 SG CYS A 12 -6.911 -0.713 -4.778 1.00 0.00 S ATOM 0 H CYS A 12 -7.287 2.543 -4.374 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.561 0.900 -2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.740 1.190 -5.675 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.651 0.118 -4.817 1.00 0.00 H new ATOM 210 N TYR A 13 -3.638 2.368 -2.702 1.00 0.00 N ATOM 211 CA TYR A 13 -2.491 3.228 -2.619 1.00 0.00 C ATOM 212 C TYR A 13 -1.242 2.411 -2.467 1.00 0.00 C ATOM 213 O TYR A 13 -1.306 1.254 -2.059 1.00 0.00 O ATOM 214 CB TYR A 13 -2.632 4.230 -1.461 1.00 0.00 C ATOM 215 CG TYR A 13 -2.938 3.627 -0.098 1.00 0.00 C ATOM 216 CD1 TYR A 13 -4.250 3.534 0.352 1.00 0.00 C ATOM 217 CD2 TYR A 13 -1.924 3.173 0.743 1.00 0.00 C ATOM 218 CE1 TYR A 13 -4.546 3.014 1.589 1.00 0.00 C ATOM 219 CE2 TYR A 13 -2.218 2.646 1.983 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.533 2.572 2.402 1.00 0.00 C ATOM 221 OH TYR A 13 -3.829 2.055 3.643 1.00 0.00 O ATOM 0 H TYR A 13 -3.666 1.642 -1.986 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.424 3.800 -3.545 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.707 4.802 -1.385 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.424 4.936 -1.711 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.053 3.877 -0.283 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.895 3.235 0.420 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.572 2.953 1.920 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.424 2.293 2.624 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.000 1.787 4.092 1.00 0.00 H new ATOM 231 N ARG A 14 -0.126 2.982 -2.809 1.00 0.00 N ATOM 232 CA ARG A 14 1.125 2.293 -2.656 1.00 0.00 C ATOM 233 C ARG A 14 1.686 2.579 -1.288 1.00 0.00 C ATOM 234 O ARG A 14 1.642 3.716 -0.807 1.00 0.00 O ATOM 235 CB ARG A 14 2.147 2.678 -3.748 1.00 0.00 C ATOM 236 CG ARG A 14 2.476 4.167 -3.802 1.00 0.00 C ATOM 237 CD ARG A 14 3.569 4.482 -4.810 1.00 0.00 C ATOM 238 NE ARG A 14 4.884 3.948 -4.402 1.00 0.00 N ATOM 239 CZ ARG A 14 6.001 3.991 -5.156 1.00 0.00 C ATOM 240 NH1 ARG A 14 5.984 4.563 -6.349 1.00 0.00 N ATOM 241 NH2 ARG A 14 7.128 3.478 -4.695 1.00 0.00 N ATOM 0 H ARG A 14 -0.054 3.923 -3.196 1.00 0.00 H new ATOM 0 HA ARG A 14 0.935 1.225 -2.766 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.068 2.120 -3.580 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.759 2.368 -4.718 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.576 4.726 -4.059 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.789 4.503 -2.814 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.296 4.065 -5.780 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.642 5.562 -4.936 1.00 0.00 H new ATOM 0 HE ARG A 14 4.952 3.514 -3.481 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.122 4.976 -6.705 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.833 4.591 -6.913 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.152 3.050 -3.770 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.974 3.510 -5.265 1.00 0.00 H new ATOM 255 N LYS A 15 2.153 1.570 -0.648 1.00 0.00 N ATOM 256 CA LYS A 15 2.787 1.721 0.608 1.00 0.00 C ATOM 257 C LYS A 15 4.141 1.071 0.522 1.00 0.00 C ATOM 258 O LYS A 15 4.267 -0.071 0.074 1.00 0.00 O ATOM 259 CB LYS A 15 1.941 1.119 1.739 1.00 0.00 C ATOM 260 CG LYS A 15 2.528 1.336 3.127 1.00 0.00 C ATOM 261 CD LYS A 15 1.643 0.754 4.215 1.00 0.00 C ATOM 262 CE LYS A 15 2.277 0.939 5.588 1.00 0.00 C ATOM 263 NZ LYS A 15 1.478 0.318 6.667 1.00 0.00 N ATOM 0 H LYS A 15 2.105 0.608 -0.985 1.00 0.00 H new ATOM 0 HA LYS A 15 2.900 2.779 0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.942 1.555 1.705 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.828 0.049 1.566 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.516 0.878 3.179 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.662 2.404 3.301 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.667 1.238 4.193 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.478 -0.307 4.026 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.277 0.505 5.585 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.392 2.004 5.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.950 0.471 7.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.532 0.749 6.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.389 -0.703 6.490 1.00 0.00 H new