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 30:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 4 4.018 -2.389 -2.257 1.00 0.00 N ATOM 60 CA PHE A 4 2.835 -3.097 -2.649 1.00 0.00 C ATOM 61 C PHE A 4 1.648 -2.176 -2.587 1.00 0.00 C ATOM 62 O PHE A 4 1.683 -1.161 -1.879 1.00 0.00 O ATOM 63 CB PHE A 4 2.633 -4.371 -1.809 1.00 0.00 C ATOM 64 CG PHE A 4 2.698 -4.180 -0.312 1.00 0.00 C ATOM 65 CD1 PHE A 4 1.550 -3.987 0.424 1.00 0.00 C ATOM 66 CD2 PHE A 4 3.917 -4.208 0.353 1.00 0.00 C ATOM 67 CE1 PHE A 4 1.610 -3.824 1.790 1.00 0.00 C ATOM 68 CE2 PHE A 4 3.982 -4.043 1.718 1.00 0.00 C ATOM 69 CZ PHE A 4 2.825 -3.851 2.439 1.00 0.00 C ATOM 0 HA PHE A 4 2.949 -3.431 -3.680 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.664 -4.802 -2.061 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.390 -5.100 -2.098 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.593 -3.963 -0.075 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.827 -4.361 -0.209 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.702 -3.674 2.355 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.937 -4.064 2.222 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.870 -3.722 3.510 1.00 0.00 H new ATOM 79 N ARG A 5 0.626 -2.496 -3.326 1.00 0.00 N ATOM 80 CA ARG A 5 -0.534 -1.661 -3.397 1.00 0.00 C ATOM 81 C ARG A 5 -1.696 -2.325 -2.683 1.00 0.00 C ATOM 82 O ARG A 5 -2.112 -3.427 -3.042 1.00 0.00 O ATOM 83 CB ARG A 5 -0.878 -1.362 -4.855 1.00 0.00 C ATOM 84 CG ARG A 5 -2.014 -0.375 -5.046 1.00 0.00 C ATOM 85 CD ARG A 5 -2.269 -0.111 -6.522 1.00 0.00 C ATOM 86 NE ARG A 5 -1.087 0.445 -7.209 1.00 0.00 N ATOM 87 CZ ARG A 5 -1.063 0.824 -8.498 1.00 0.00 C ATOM 88 NH1 ARG A 5 -2.152 0.708 -9.254 1.00 0.00 N ATOM 89 NH2 ARG A 5 0.057 1.306 -9.024 1.00 0.00 N ATOM 0 H ARG A 5 0.574 -3.341 -3.895 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.327 -0.714 -2.899 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.011 -0.973 -5.352 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.138 -2.296 -5.352 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.920 -0.764 -4.581 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.775 0.561 -4.542 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.564 -1.041 -7.008 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.104 0.582 -6.625 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.229 0.549 -6.668 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.011 0.330 -8.856 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.127 0.998 -10.232 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.896 1.388 -8.450 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.078 1.594 -10.002 1.00 0.00 H new ATOM 103 N VAL A 6 -2.203 -1.660 -1.685 1.00 0.00 N ATOM 104 CA VAL A 6 -3.290 -2.169 -0.893 1.00 0.00 C ATOM 105 C VAL A 6 -4.544 -1.436 -1.288 1.00 0.00 C ATOM 106 O VAL A 6 -4.518 -0.220 -1.446 1.00 0.00 O ATOM 107 CB VAL A 6 -3.038 -1.945 0.635 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.177 -2.506 1.488 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.717 -2.555 1.058 1.00 0.00 C ATOM 0 H VAL A 6 -1.872 -0.740 -1.394 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.381 -3.241 -1.071 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.998 -0.868 0.800 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.963 -2.330 2.542 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.110 -2.011 1.220 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.271 -3.577 1.311 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.563 -2.387 2.124 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.730 -3.626 0.858 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.906 -2.091 0.497 1.00 0.00 H new ATOM 119 N CYS A 7 -5.610 -2.149 -1.474 1.00 0.00 N ATOM 120 CA CYS A 7 -6.866 -1.533 -1.757 1.00 0.00 C ATOM 121 C CYS A 7 -7.739 -1.694 -0.552 1.00 0.00 C ATOM 122 O CYS A 7 -8.221 -2.785 -0.242 1.00 0.00 O ATOM 123 CB CYS A 7 -7.510 -2.134 -3.007 1.00 0.00 C ATOM 124 SG CYS A 7 -6.555 -1.867 -4.542 1.00 0.00 S ATOM 0 H CYS A 7 -5.634 -3.168 -1.434 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.725 -0.473 -1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.641 -3.205 -2.855 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.505 -1.706 -3.132 1.00 0.00 H new ATOM 129 N TYR A 8 -7.943 -0.605 0.116 1.00 0.00 N ATOM 130 CA TYR A 8 -8.631 -0.592 1.356 1.00 0.00 C ATOM 131 C TYR A 8 -9.854 0.271 1.201 1.00 0.00 C ATOM 132 O TYR A 8 -9.740 1.493 1.009 1.00 0.00 O ATOM 133 CB TYR A 8 -7.690 -0.022 2.420 1.00 0.00 C ATOM 134 CG TYR A 8 -8.119 -0.233 3.851 1.00 0.00 C ATOM 135 CD1 TYR A 8 -8.712 0.781 4.586 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.904 -1.451 4.473 1.00 0.00 C ATOM 137 CE1 TYR A 8 -9.075 0.585 5.901 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.270 -1.655 5.782 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.854 -0.637 6.492 1.00 0.00 C ATOM 140 OH TYR A 8 -9.192 -0.833 7.806 1.00 0.00 O ATOM 0 H TYR A 8 -7.629 0.314 -0.195 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.938 -1.593 1.658 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.705 -0.469 2.285 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.581 1.049 2.247 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -8.892 1.739 4.121 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.441 -2.255 3.920 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -9.530 1.386 6.464 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.098 -2.613 6.250 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.971 -1.751 8.067 1.00 0.00 H new ATOM 150 N ARG A 9 -11.016 -0.367 1.211 1.00 0.00 N ATOM 151 CA ARG A 9 -12.318 0.302 1.072 1.00 0.00 C ATOM 152 C ARG A 9 -12.437 0.982 -0.291 1.00 0.00 C ATOM 153 O ARG A 9 -13.100 2.003 -0.439 1.00 0.00 O ATOM 154 CB ARG A 9 -12.550 1.296 2.217 1.00 0.00 C ATOM 155 CG ARG A 9 -12.619 0.636 3.583 1.00 0.00 C ATOM 156 CD ARG A 9 -12.816 1.650 4.683 1.00 0.00 C ATOM 157 NE ARG A 9 -11.716 2.618 4.739 1.00 0.00 N ATOM 158 CZ ARG A 9 -11.436 3.398 5.778 1.00 0.00 C ATOM 159 NH1 ARG A 9 -12.174 3.334 6.870 1.00 0.00 N ATOM 160 NH2 ARG A 9 -10.410 4.237 5.715 1.00 0.00 N ATOM 0 H ARG A 9 -11.090 -1.379 1.317 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.098 -0.457 1.133 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.746 2.032 2.218 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.478 1.837 2.036 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.439 -0.082 3.599 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.701 0.077 3.764 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.756 2.178 4.525 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -12.896 1.136 5.641 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.119 2.699 3.916 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.960 2.686 6.917 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.958 3.933 7.667 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.839 4.282 4.871 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.192 4.837 6.511 1.00 0.00 H new ATOM 174 N GLY A 10 -11.796 0.388 -1.278 1.00 0.00 N ATOM 175 CA GLY A 10 -11.834 0.909 -2.628 1.00 0.00 C ATOM 176 C GLY A 10 -10.646 1.785 -2.931 1.00 0.00 C ATOM 177 O GLY A 10 -10.252 1.935 -4.088 1.00 0.00 O ATOM 0 H GLY A 10 -11.240 -0.460 -1.168 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.863 0.080 -3.335 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.751 1.481 -2.770 1.00 0.00 H new ATOM 181 N ILE A 11 -10.054 2.331 -1.895 1.00 0.00 N ATOM 182 CA ILE A 11 -8.929 3.216 -2.039 1.00 0.00 C ATOM 183 C ILE A 11 -7.664 2.391 -2.139 1.00 0.00 C ATOM 184 O ILE A 11 -7.289 1.696 -1.194 1.00 0.00 O ATOM 185 CB ILE A 11 -8.816 4.199 -0.834 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.123 5.008 -0.649 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.615 5.136 -0.994 1.00 0.00 C ATOM 188 CD1 ILE A 11 -10.521 5.858 -1.844 1.00 0.00 C ATOM 0 H ILE A 11 -10.341 2.172 -0.929 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.070 3.809 -2.942 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.659 3.602 0.064 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.935 4.315 -0.428 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -10.012 5.657 0.220 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.562 5.810 -0.139 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.699 4.547 -1.049 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.727 5.719 -1.908 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.447 6.387 -1.622 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.732 6.580 -2.056 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.669 5.217 -2.713 1.00 0.00 H new ATOM 200 N CYS A 12 -7.031 2.446 -3.261 1.00 0.00 N ATOM 201 CA CYS A 12 -5.822 1.706 -3.466 1.00 0.00 C ATOM 202 C CYS A 12 -4.651 2.624 -3.279 1.00 0.00 C ATOM 203 O CYS A 12 -4.574 3.689 -3.899 1.00 0.00 O ATOM 204 CB CYS A 12 -5.797 1.072 -4.854 1.00 0.00 C ATOM 205 SG CYS A 12 -7.196 -0.055 -5.203 1.00 0.00 S ATOM 0 H CYS A 12 -7.331 3.001 -4.062 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.769 0.897 -2.738 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.792 1.865 -5.601 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.865 0.519 -4.970 1.00 0.00 H new ATOM 210 N TYR A 13 -3.770 2.250 -2.401 1.00 0.00 N ATOM 211 CA TYR A 13 -2.614 3.034 -2.106 1.00 0.00 C ATOM 212 C TYR A 13 -1.386 2.158 -2.048 1.00 0.00 C ATOM 213 O TYR A 13 -1.472 0.967 -1.738 1.00 0.00 O ATOM 214 CB TYR A 13 -2.801 3.816 -0.797 1.00 0.00 C ATOM 215 CG TYR A 13 -3.036 2.977 0.446 1.00 0.00 C ATOM 216 CD1 TYR A 13 -4.322 2.701 0.896 1.00 0.00 C ATOM 217 CD2 TYR A 13 -1.972 2.485 1.181 1.00 0.00 C ATOM 218 CE1 TYR A 13 -4.531 1.963 2.042 1.00 0.00 C ATOM 219 CE2 TYR A 13 -2.173 1.748 2.312 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.447 1.489 2.745 1.00 0.00 C ATOM 221 OH TYR A 13 -3.630 0.763 3.895 1.00 0.00 O ATOM 0 H TYR A 13 -3.836 1.384 -1.866 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.476 3.760 -2.907 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.917 4.432 -0.635 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.645 4.495 -0.919 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.171 3.070 0.339 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.963 2.688 0.853 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.535 1.759 2.384 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.327 1.369 2.866 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.477 0.272 3.841 1.00 0.00 H new ATOM 231 N ARG A 14 -0.274 2.731 -2.354 1.00 0.00 N ATOM 232 CA ARG A 14 0.982 2.038 -2.358 1.00 0.00 C ATOM 233 C ARG A 14 1.718 2.245 -1.040 1.00 0.00 C ATOM 234 O ARG A 14 1.860 3.378 -0.562 1.00 0.00 O ATOM 235 CB ARG A 14 1.808 2.530 -3.552 1.00 0.00 C ATOM 236 CG ARG A 14 3.231 2.040 -3.630 1.00 0.00 C ATOM 237 CD ARG A 14 3.892 2.589 -4.880 1.00 0.00 C ATOM 238 NE ARG A 14 5.327 2.315 -4.917 1.00 0.00 N ATOM 239 CZ ARG A 14 6.027 2.005 -6.016 1.00 0.00 C ATOM 240 NH1 ARG A 14 5.418 1.844 -7.183 1.00 0.00 N ATOM 241 NH2 ARG A 14 7.338 1.858 -5.939 1.00 0.00 N ATOM 0 H ARG A 14 -0.203 3.715 -2.615 1.00 0.00 H new ATOM 0 HA ARG A 14 0.815 0.966 -2.459 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.295 2.235 -4.467 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.823 3.620 -3.531 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.784 2.356 -2.746 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.250 0.950 -3.645 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.419 2.153 -5.760 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.729 3.666 -4.931 1.00 0.00 H new ATOM 0 HE ARG A 14 5.837 2.364 -4.035 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.406 1.956 -7.250 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.961 1.608 -8.013 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.813 1.981 -5.045 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.875 1.622 -6.774 1.00 0.00 H new ATOM 255 N LYS A 15 2.133 1.159 -0.439 1.00 0.00 N ATOM 256 CA LYS A 15 2.917 1.200 0.770 1.00 0.00 C ATOM 257 C LYS A 15 4.373 1.014 0.424 1.00 0.00 C ATOM 258 O LYS A 15 4.728 0.069 -0.294 1.00 0.00 O ATOM 259 CB LYS A 15 2.496 0.126 1.789 1.00 0.00 C ATOM 260 CG LYS A 15 1.136 0.326 2.438 1.00 0.00 C ATOM 261 CD LYS A 15 0.916 -0.710 3.540 1.00 0.00 C ATOM 262 CE LYS A 15 -0.384 -0.489 4.299 1.00 0.00 C ATOM 263 NZ LYS A 15 -0.563 -1.467 5.391 1.00 0.00 N ATOM 0 H LYS A 15 1.936 0.217 -0.776 1.00 0.00 H new ATOM 0 HA LYS A 15 2.748 2.171 1.234 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.500 -0.843 1.290 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.250 0.083 2.575 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.069 1.331 2.855 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.351 0.240 1.687 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.911 -1.707 3.100 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.751 -0.674 4.239 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.396 0.520 4.711 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.224 -0.561 3.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.461 -1.280 5.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.578 -2.429 4.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.224 -1.382 6.066 1.00 0.00 H new