USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 77 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 1 HIS : no HD1:sc= -0.202 X(o=-0.2,f=-0.42) USER MOD Single : A 1 HIS N :NH3+ -137:sc= 0.0972 (180deg=-0.341) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -54:sc= 1.23 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA HIS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C HIS A 1 3.572 0.065 -0.944 1.00 0.00 C ATOM 4 O HIS A 1 4.007 -0.313 0.143 1.00 0.00 O ATOM 5 CB HIS A 1 1.603 1.132 -2.162 1.00 0.00 C ATOM 6 CG HIS A 1 0.102 1.276 -2.240 1.00 0.00 C ATOM 7 ND1 HIS A 1 -0.625 2.039 -1.343 1.00 0.00 N ATOM 8 CD2 HIS A 1 -0.799 0.747 -3.116 1.00 0.00 C ATOM 9 CE1 HIS A 1 -1.906 1.965 -1.674 1.00 0.00 C ATOM 10 NE2 HIS A 1 -2.012 1.164 -2.773 1.00 0.00 N ATOM 0 H1 HIS A 1 0.558 -0.700 -0.056 1.00 0.00 H new ATOM 0 H2 HIS A 1 1.960 -0.244 0.787 1.00 0.00 H new ATOM 0 H3 HIS A 1 0.920 0.944 0.162 1.00 0.00 H new ATOM 0 HA HIS A 1 1.886 -0.928 -1.785 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.030 2.071 -1.811 1.00 0.00 H new ATOM 0 HB3 HIS A 1 1.994 0.959 -3.165 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -0.566 0.099 -3.948 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -2.723 2.453 -1.163 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -2.880 0.925 -3.252 1.00 0.00 H new ATOM 18 N LYS A 2 4.320 0.547 -1.925 1.00 0.00 N ATOM 19 CA LYS A 2 5.761 0.667 -1.778 1.00 0.00 C ATOM 20 C LYS A 2 6.092 2.004 -1.113 1.00 0.00 C ATOM 21 O LYS A 2 7.258 2.388 -1.029 1.00 0.00 O ATOM 22 CB LYS A 2 6.455 0.461 -3.126 1.00 0.00 C ATOM 23 CG LYS A 2 7.019 -0.957 -3.242 1.00 0.00 C ATOM 24 CD LYS A 2 6.586 -1.613 -4.555 1.00 0.00 C ATOM 25 CE LYS A 2 7.257 -0.938 -5.752 1.00 0.00 C ATOM 26 NZ LYS A 2 7.305 -1.862 -6.908 1.00 0.00 N ATOM 0 H LYS A 2 3.956 0.859 -2.825 1.00 0.00 H new ATOM 0 HA LYS A 2 6.145 -0.117 -1.125 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.747 0.642 -3.935 1.00 0.00 H new ATOM 0 HB3 LYS A 2 7.260 1.187 -3.239 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.107 -0.925 -3.189 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.676 -1.559 -2.400 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.843 -2.672 -4.539 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.503 -1.550 -4.657 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.709 -0.036 -6.023 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.267 -0.629 -5.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.764 -1.388 -7.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.848 -2.711 -6.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.338 -2.136 -7.174 1.00 0.00 H new ATOM 39 N THR A 3 5.046 2.677 -0.657 1.00 0.00 N ATOM 40 CA THR A 3 5.211 3.963 -0.002 1.00 0.00 C ATOM 41 C THR A 3 5.601 3.768 1.465 1.00 0.00 C ATOM 42 O THR A 3 6.280 4.613 2.048 1.00 0.00 O ATOM 43 CB THR A 3 3.917 4.758 -0.186 1.00 0.00 C ATOM 44 OG1 THR A 3 3.727 4.790 -1.598 1.00 0.00 O ATOM 45 CG2 THR A 3 4.072 6.229 0.203 1.00 0.00 C ATOM 0 H THR A 3 4.081 2.356 -0.728 1.00 0.00 H new ATOM 0 HA THR A 3 6.025 4.533 -0.450 1.00 0.00 H new ATOM 0 HB THR A 3 3.126 4.307 0.413 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.908 5.286 -1.807 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.125 6.747 0.053 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.362 6.300 1.251 1.00 0.00 H new ATOM 0 HG23 THR A 3 4.840 6.691 -0.418 1.00 0.00 H new ATOM 53 N ASP A 4 5.156 2.650 2.019 1.00 0.00 N ATOM 54 CA ASP A 4 5.450 2.334 3.406 1.00 0.00 C ATOM 55 C ASP A 4 6.956 2.125 3.569 1.00 0.00 C ATOM 56 O ASP A 4 7.525 2.463 4.606 1.00 0.00 O ATOM 57 CB ASP A 4 4.744 1.047 3.839 1.00 0.00 C ATOM 58 CG ASP A 4 4.155 1.076 5.251 1.00 0.00 C ATOM 59 OD1 ASP A 4 4.687 1.741 6.152 1.00 0.00 O ATOM 60 OD2 ASP A 4 3.089 0.368 5.411 1.00 0.00 O ATOM 0 H ASP A 4 4.594 1.952 1.532 1.00 0.00 H new ATOM 0 HA ASP A 4 5.100 3.162 4.022 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.942 0.834 3.132 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.453 0.222 3.774 1.00 0.00 H new ATOM 66 N SER A 5 7.560 1.568 2.529 1.00 0.00 N ATOM 67 CA SER A 5 8.990 1.310 2.544 1.00 0.00 C ATOM 68 C SER A 5 9.761 2.631 2.527 1.00 0.00 C ATOM 69 O SER A 5 10.838 2.733 3.111 1.00 0.00 O ATOM 70 CB SER A 5 9.404 0.439 1.356 1.00 0.00 C ATOM 71 OG SER A 5 9.272 1.128 0.116 1.00 0.00 O ATOM 0 H SER A 5 7.085 1.288 1.671 1.00 0.00 H new ATOM 0 HA SER A 5 9.230 0.769 3.459 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.438 0.119 1.484 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.791 -0.462 1.337 1.00 0.00 H new ATOM 0 HG SER A 5 8.359 1.473 0.029 1.00 0.00 H new ATOM 77 N PHE A 6 9.178 3.611 1.852 1.00 0.00 N ATOM 78 CA PHE A 6 9.796 4.922 1.752 1.00 0.00 C ATOM 79 C PHE A 6 10.011 5.534 3.138 1.00 0.00 C ATOM 80 O PHE A 6 10.845 6.423 3.305 1.00 0.00 O ATOM 81 CB PHE A 6 8.836 5.810 0.958 1.00 0.00 C ATOM 82 CG PHE A 6 9.528 6.724 -0.055 1.00 0.00 C ATOM 83 CD1 PHE A 6 9.887 6.239 -1.274 1.00 0.00 C ATOM 84 CD2 PHE A 6 9.784 8.022 0.263 1.00 0.00 C ATOM 85 CE1 PHE A 6 10.529 7.088 -2.215 1.00 0.00 C ATOM 86 CE2 PHE A 6 10.426 8.870 -0.678 1.00 0.00 C ATOM 87 CZ PHE A 6 10.785 8.385 -1.896 1.00 0.00 C ATOM 0 H PHE A 6 8.284 3.523 1.369 1.00 0.00 H new ATOM 0 HA PHE A 6 10.768 4.839 1.266 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.122 5.176 0.432 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.265 6.424 1.655 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.684 5.209 -1.527 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.499 8.407 1.231 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.814 6.704 -3.183 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.629 9.900 -0.426 1.00 0.00 H new ATOM 0 HZ PHE A 6 11.274 9.030 -2.611 1.00 0.00 H new ATOM 97 N VAL A 7 9.244 5.034 4.096 1.00 0.00 N ATOM 98 CA VAL A 7 9.340 5.521 5.461 1.00 0.00 C ATOM 99 C VAL A 7 10.613 4.969 6.107 1.00 0.00 C ATOM 100 O VAL A 7 11.125 5.542 7.067 1.00 0.00 O ATOM 101 CB VAL A 7 8.072 5.159 6.236 1.00 0.00 C ATOM 102 CG1 VAL A 7 8.235 5.461 7.727 1.00 0.00 C ATOM 103 CG2 VAL A 7 6.852 5.882 5.661 1.00 0.00 C ATOM 0 H VAL A 7 8.554 4.297 3.954 1.00 0.00 H new ATOM 0 HA VAL A 7 9.414 6.608 5.474 1.00 0.00 H new ATOM 0 HB VAL A 7 7.908 4.087 6.127 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.319 5.194 8.254 1.00 0.00 H new ATOM 0 HG12 VAL A 7 9.066 4.880 8.127 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.436 6.524 7.863 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.964 5.607 6.230 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.004 6.959 5.724 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.717 5.595 4.618 1.00 0.00 H new ATOM 113 N GLY A 8 11.087 3.863 5.553 1.00 0.00 N ATOM 114 CA GLY A 8 12.290 3.227 6.063 1.00 0.00 C ATOM 115 C GLY A 8 13.527 4.078 5.767 1.00 0.00 C ATOM 116 O GLY A 8 14.580 3.880 6.371 1.00 0.00 O ATOM 0 H GLY A 8 10.660 3.391 4.756 1.00 0.00 H new ATOM 0 HA2 GLY A 8 12.197 3.075 7.138 1.00 0.00 H new ATOM 0 HA3 GLY A 8 12.405 2.242 5.611 1.00 0.00 H new ATOM 120 N LEU A 9 13.359 5.006 4.836 1.00 0.00 N ATOM 121 CA LEU A 9 14.448 5.887 4.453 1.00 0.00 C ATOM 122 C LEU A 9 14.747 6.852 5.602 1.00 0.00 C ATOM 123 O LEU A 9 15.850 7.390 5.696 1.00 0.00 O ATOM 124 CB LEU A 9 14.131 6.587 3.130 1.00 0.00 C ATOM 125 CG LEU A 9 15.334 6.941 2.253 1.00 0.00 C ATOM 126 CD1 LEU A 9 14.883 7.484 0.896 1.00 0.00 C ATOM 127 CD2 LEU A 9 16.272 7.911 2.975 1.00 0.00 C ATOM 0 H LEU A 9 12.485 5.166 4.336 1.00 0.00 H new ATOM 0 HA LEU A 9 15.357 5.312 4.274 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.463 5.947 2.554 1.00 0.00 H new ATOM 0 HB3 LEU A 9 13.584 7.504 3.349 1.00 0.00 H new ATOM 0 HG LEU A 9 15.898 6.028 2.063 1.00 0.00 H new ATOM 0 HD11 LEU A 9 15.758 7.728 0.293 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.286 6.730 0.382 1.00 0.00 H new ATOM 0 HD13 LEU A 9 14.283 8.382 1.045 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.119 8.146 2.330 1.00 0.00 H new ATOM 0 HD22 LEU A 9 15.733 8.827 3.215 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.633 7.451 3.895 1.00 0.00 H new ATOM 139 N MET A 10 13.746 7.042 6.449 1.00 0.00 N ATOM 140 CA MET A 10 13.887 7.932 7.588 1.00 0.00 C ATOM 141 C MET A 10 14.769 7.303 8.669 1.00 0.00 C ATOM 142 O MET A 10 14.640 7.630 9.848 1.00 0.00 O ATOM 143 CB MET A 10 12.506 8.240 8.171 1.00 0.00 C ATOM 144 CG MET A 10 12.150 9.716 7.985 1.00 0.00 C ATOM 145 SD MET A 10 12.385 10.599 9.519 1.00 0.00 S ATOM 146 CE MET A 10 13.301 12.012 8.926 1.00 0.00 C ATOM 0 H MET A 10 12.833 6.594 6.369 1.00 0.00 H new ATOM 0 HA MET A 10 14.361 8.853 7.249 1.00 0.00 H new ATOM 0 HB2 MET A 10 11.755 7.617 7.685 1.00 0.00 H new ATOM 0 HB3 MET A 10 12.491 7.989 9.232 1.00 0.00 H new ATOM 0 HG2 MET A 10 12.773 10.153 7.205 1.00 0.00 H new ATOM 0 HG3 MET A 10 11.115 9.810 7.656 1.00 0.00 H new ATOM 0 HE1 MET A 10 13.532 12.673 9.762 1.00 0.00 H new ATOM 0 HE2 MET A 10 14.228 11.676 8.462 1.00 0.00 H new ATOM 0 HE3 MET A 10 12.703 12.551 8.192 1.00 0.00 H new TER 156 MET A 10