USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 90 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 Set 1.1: A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 8 THR OG1 : rot 73:sc= 1.22 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.390 -7.908 12.533 1.00 25.00 N ATOM 30 CA LEU A 3 -0.772 -6.596 12.784 1.00 25.00 C ATOM 31 C LEU A 3 0.370 -6.713 13.794 1.00 25.00 C ATOM 32 O LEU A 3 1.382 -6.023 13.689 1.00 25.00 O ATOM 33 CB LEU A 3 -1.802 -5.580 13.293 1.00 25.00 C ATOM 34 CG LEU A 3 -2.949 -5.194 12.340 1.00 25.00 C ATOM 35 CD1 LEU A 3 -3.901 -4.246 13.063 1.00 25.00 C ATOM 36 CD2 LEU A 3 -2.435 -4.527 11.063 1.00 25.00 C ATOM 0 HA LEU A 3 -0.373 -6.243 11.833 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -2.243 -5.977 14.207 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -1.270 -4.669 13.566 1.00 25.00 H new ATOM 0 HG LEU A 3 -3.466 -6.108 12.048 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -4.716 -3.968 12.394 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -4.308 -4.741 13.945 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -3.360 -3.350 13.368 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -3.278 -4.272 10.421 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -1.888 -3.620 11.321 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -1.772 -5.213 10.536 1.00 25.00 H new ATOM 48 N LYS A 4 0.245 -7.638 14.732 1.00 25.00 N ATOM 49 CA LYS A 4 1.309 -7.877 15.702 1.00 25.00 C ATOM 50 C LYS A 4 2.508 -8.474 14.981 1.00 25.00 C ATOM 51 O LYS A 4 3.651 -8.146 15.286 1.00 25.00 O ATOM 52 CB LYS A 4 0.825 -8.793 16.838 1.00 25.00 C ATOM 53 CG LYS A 4 1.749 -8.807 18.061 1.00 25.00 C ATOM 54 CD LYS A 4 2.746 -9.963 18.019 1.00 25.00 C ATOM 55 CE LYS A 4 3.732 -9.866 19.171 1.00 25.00 C ATOM 56 NZ LYS A 4 4.754 -10.953 19.090 1.00 25.00 N ATOM 0 H LYS A 4 -0.575 -8.233 14.845 1.00 25.00 H new ATOM 0 HA LYS A 4 1.602 -6.932 16.160 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -0.170 -8.474 17.150 1.00 25.00 H new ATOM 0 HB3 LYS A 4 0.729 -9.809 16.456 1.00 25.00 H new ATOM 0 HG2 LYS A 4 2.292 -7.863 18.115 1.00 25.00 H new ATOM 0 HG3 LYS A 4 1.148 -8.881 18.967 1.00 25.00 H new ATOM 0 HD2 LYS A 4 2.212 -10.912 18.070 1.00 25.00 H new ATOM 0 HD3 LYS A 4 3.284 -9.951 17.071 1.00 25.00 H new ATOM 0 HE2 LYS A 4 4.226 -8.895 19.152 1.00 25.00 H new ATOM 0 HE3 LYS A 4 3.198 -9.933 20.119 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 5.417 -10.867 19.887 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 4.281 -11.878 19.132 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 5.277 -10.872 18.195 1.00 25.00 H new ATOM 70 N ARG A 5 2.252 -9.302 13.978 1.00 25.00 N ATOM 71 CA ARG A 5 3.337 -9.885 13.183 1.00 25.00 C ATOM 72 C ARG A 5 4.087 -8.823 12.415 1.00 25.00 C ATOM 73 O ARG A 5 5.301 -8.862 12.312 1.00 25.00 O ATOM 74 CB ARG A 5 2.805 -10.951 12.220 1.00 25.00 C ATOM 75 CG ARG A 5 2.255 -12.183 12.917 1.00 25.00 C ATOM 76 CD ARG A 5 1.560 -13.086 11.921 1.00 25.00 C ATOM 77 NE ARG A 5 1.140 -14.352 12.538 1.00 25.00 N ATOM 78 CZ ARG A 5 1.802 -15.501 12.459 1.00 25.00 C ATOM 79 NH1 ARG A 5 2.918 -15.630 11.779 1.00 25.00 N ATOM 80 NH2 ARG A 5 1.327 -16.544 13.077 1.00 25.00 N ATOM 0 H ARG A 5 1.315 -9.586 13.693 1.00 25.00 H new ATOM 0 HA ARG A 5 4.028 -10.359 13.879 1.00 25.00 H new ATOM 0 HB2 ARG A 5 2.020 -10.512 11.604 1.00 25.00 H new ATOM 0 HB3 ARG A 5 3.607 -11.253 11.547 1.00 25.00 H new ATOM 0 HG2 ARG A 5 3.065 -12.725 13.405 1.00 25.00 H new ATOM 0 HG3 ARG A 5 1.555 -11.885 13.698 1.00 25.00 H new ATOM 0 HD2 ARG A 5 0.689 -12.574 11.511 1.00 25.00 H new ATOM 0 HD3 ARG A 5 2.230 -13.292 11.087 1.00 25.00 H new ATOM 0 HE ARG A 5 0.270 -14.348 13.070 1.00 25.00 H new ATOM 0 HH11 ARG A 5 3.309 -14.828 11.284 1.00 25.00 H new ATOM 0 HH12 ARG A 5 3.393 -16.532 11.745 1.00 25.00 H new ATOM 0 HH21 ARG A 5 0.461 -16.470 13.610 1.00 25.00 H new ATOM 0 HH22 ARG A 5 1.821 -17.435 13.028 1.00 25.00 H new ATOM 94 N ILE A 6 3.363 -7.827 11.956 1.00 25.00 N ATOM 95 CA ILE A 6 3.973 -6.704 11.231 1.00 25.00 C ATOM 96 C ILE A 6 4.859 -5.888 12.179 1.00 25.00 C ATOM 97 O ILE A 6 5.986 -5.519 11.823 1.00 25.00 O ATOM 98 CB ILE A 6 2.874 -5.808 10.572 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.208 -6.583 9.414 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.467 -4.477 10.047 1.00 25.00 C ATOM 101 CD1 ILE A 6 0.940 -5.923 8.849 1.00 25.00 C ATOM 0 H ILE A 6 2.351 -7.760 12.065 1.00 25.00 H new ATOM 0 HA ILE A 6 4.599 -7.099 10.431 1.00 25.00 H new ATOM 0 HB ILE A 6 2.130 -5.563 11.330 1.00 25.00 H new ATOM 0 HG12 ILE A 6 2.932 -6.698 8.607 1.00 25.00 H new ATOM 0 HG13 ILE A 6 1.956 -7.585 9.762 1.00 25.00 H new ATOM 0 HG21 ILE A 6 2.675 -3.879 9.595 1.00 25.00 H new ATOM 0 HG22 ILE A 6 3.911 -3.925 10.875 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.232 -4.689 9.300 1.00 25.00 H new ATOM 0 HD11 ILE A 6 0.540 -6.535 8.041 1.00 25.00 H new ATOM 0 HD12 ILE A 6 0.194 -5.832 9.639 1.00 25.00 H new ATOM 0 HD13 ILE A 6 1.185 -4.932 8.466 1.00 25.00 H new ATOM 113 N LYS A 7 4.397 -5.671 13.403 1.00 25.00 N ATOM 114 CA LYS A 7 5.199 -4.972 14.414 1.00 25.00 C ATOM 115 C LYS A 7 6.419 -5.783 14.831 1.00 25.00 C ATOM 116 O LYS A 7 7.405 -5.236 15.323 1.00 25.00 O ATOM 117 CB LYS A 7 4.359 -4.682 15.663 1.00 25.00 C ATOM 118 CG LYS A 7 3.303 -3.587 15.489 1.00 25.00 C ATOM 119 CD LYS A 7 2.592 -3.282 16.822 1.00 25.00 C ATOM 120 CE LYS A 7 1.604 -4.392 17.213 1.00 25.00 C ATOM 121 NZ LYS A 7 0.905 -4.127 18.517 1.00 25.00 N ATOM 0 H LYS A 7 3.475 -5.965 13.725 1.00 25.00 H new ATOM 0 HA LYS A 7 5.533 -4.039 13.959 1.00 25.00 H new ATOM 0 HB2 LYS A 7 3.861 -5.602 15.970 1.00 25.00 H new ATOM 0 HB3 LYS A 7 5.028 -4.396 16.475 1.00 25.00 H new ATOM 0 HG2 LYS A 7 3.774 -2.680 15.109 1.00 25.00 H new ATOM 0 HG3 LYS A 7 2.570 -3.900 14.746 1.00 25.00 H new ATOM 0 HD2 LYS A 7 3.335 -3.163 17.611 1.00 25.00 H new ATOM 0 HD3 LYS A 7 2.059 -2.334 16.741 1.00 25.00 H new ATOM 0 HE2 LYS A 7 0.860 -4.502 16.424 1.00 25.00 H new ATOM 0 HE3 LYS A 7 2.139 -5.339 17.280 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 0.253 -4.909 18.727 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 1.609 -4.050 19.279 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 0.369 -3.238 18.449 1.00 25.00 H new ATOM 135 N THR A 8 6.356 -7.086 14.633 1.00 25.00 N ATOM 136 CA THR A 8 7.454 -7.966 14.976 1.00 25.00 C ATOM 137 C THR A 8 8.478 -7.972 13.863 1.00 25.00 C ATOM 138 O THR A 8 9.686 -7.989 14.099 1.00 25.00 O ATOM 139 CB THR A 8 6.950 -9.399 15.267 1.00 25.00 C ATOM 140 OG1 THR A 8 5.922 -9.337 16.261 1.00 25.00 O ATOM 141 CG2 THR A 8 8.061 -10.285 15.794 1.00 25.00 C ATOM 0 H THR A 8 5.547 -7.561 14.232 1.00 25.00 H new ATOM 0 HA THR A 8 7.925 -7.592 15.885 1.00 25.00 H new ATOM 0 HB THR A 8 6.578 -9.820 14.333 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.106 -8.964 15.865 1.00 25.00 H new ATOM 0 HG21 THR A 8 7.669 -11.284 15.987 1.00 25.00 H new ATOM 0 HG22 THR A 8 8.860 -10.345 15.055 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.454 -9.864 16.720 1.00 25.00 H new ATOM 149 N LEU A 9 7.981 -7.897 12.647 1.00 25.00 N ATOM 150 CA LEU A 9 8.831 -7.881 11.468 1.00 25.00 C ATOM 151 C LEU A 9 9.740 -6.657 11.499 1.00 25.00 C ATOM 152 O LEU A 9 10.936 -6.765 11.219 1.00 25.00 O ATOM 153 CB LEU A 9 7.964 -7.898 10.194 1.00 25.00 C ATOM 154 CG LEU A 9 8.611 -8.160 8.814 1.00 25.00 C ATOM 155 CD1 LEU A 9 9.389 -6.957 8.262 1.00 25.00 C ATOM 156 CD2 LEU A 9 9.523 -9.391 8.850 1.00 25.00 C ATOM 0 H LEU A 9 6.983 -7.846 12.445 1.00 25.00 H new ATOM 0 HA LEU A 9 9.460 -8.771 11.463 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.193 -8.655 10.338 1.00 25.00 H new ATOM 0 HB3 LEU A 9 7.457 -6.935 10.135 1.00 25.00 H new ATOM 0 HG LEU A 9 7.778 -8.343 8.136 1.00 25.00 H new ATOM 0 HD11 LEU A 9 9.815 -7.213 7.292 1.00 25.00 H new ATOM 0 HD12 LEU A 9 8.715 -6.108 8.149 1.00 25.00 H new ATOM 0 HD13 LEU A 9 10.191 -6.694 8.952 1.00 25.00 H new ATOM 0 HD21 LEU A 9 9.962 -9.548 7.865 1.00 25.00 H new ATOM 0 HD22 LEU A 9 10.317 -9.234 9.580 1.00 25.00 H new ATOM 0 HD23 LEU A 9 8.940 -10.268 9.131 1.00 25.00 H new ATOM 168 N LEU A 10 9.196 -5.505 11.875 1.00 25.00 N ATOM 169 CA LEU A 10 9.968 -4.279 11.888 1.00 25.00 C ATOM 170 C LEU A 10 10.955 -4.189 13.059 1.00 25.00 C ATOM 171 O LEU A 10 11.819 -3.322 13.108 1.00 25.00 O ATOM 172 CB LEU A 10 9.049 -3.046 11.826 1.00 25.00 C ATOM 173 CG LEU A 10 8.029 -2.806 12.952 1.00 25.00 C ATOM 174 CD1 LEU A 10 8.637 -2.181 14.207 1.00 25.00 C ATOM 175 CD2 LEU A 10 6.928 -1.898 12.432 1.00 25.00 C ATOM 0 H LEU A 10 8.226 -5.400 12.173 1.00 25.00 H new ATOM 0 HA LEU A 10 10.582 -4.296 10.987 1.00 25.00 H new ATOM 0 HB2 LEU A 10 9.688 -2.165 11.770 1.00 25.00 H new ATOM 0 HB3 LEU A 10 8.495 -3.098 10.889 1.00 25.00 H new ATOM 0 HG LEU A 10 7.643 -3.783 13.243 1.00 25.00 H new ATOM 0 HD11 LEU A 10 7.859 -2.041 14.957 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.410 -2.840 14.604 1.00 25.00 H new ATOM 0 HD13 LEU A 10 9.077 -1.216 13.956 1.00 25.00 H new ATOM 0 HD21 LEU A 10 6.199 -1.721 13.222 1.00 25.00 H new ATOM 0 HD22 LEU A 10 7.359 -0.948 12.116 1.00 25.00 H new ATOM 0 HD23 LEU A 10 6.435 -2.373 11.583 1.00 25.00 H new