USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 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 ARG N :NH3+ -171:sc= -0.112 (180deg=-0.191) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -59:sc= 0.361 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.943 -1.195 0.372 1.00 3.25 N ATOM 2 CA ARG A 1 8.952 -2.207 -0.678 1.00 74.21 C ATOM 3 C ARG A 1 7.532 -2.538 -1.126 1.00 41.41 C ATOM 4 O ARG A 1 7.329 -3.207 -2.139 1.00 14.30 O ATOM 5 CB ARG A 1 9.651 -3.476 -0.187 1.00 24.25 C ATOM 6 CG ARG A 1 10.711 -3.996 -1.145 1.00 33.23 C ATOM 7 CD ARG A 1 11.158 -5.401 -0.772 1.00 45.24 C ATOM 8 NE ARG A 1 12.599 -5.577 -0.925 1.00 22.42 N ATOM 9 CZ ARG A 1 13.215 -5.607 -2.102 1.00 4.12 C ATOM 10 NH1 ARG A 1 12.518 -5.474 -3.222 1.00 14.31 N ATOM 11 NH2 ARG A 1 14.531 -5.770 -2.160 1.00 41.41 N ATOM 0 H1 ARG A 1 9.916 -0.875 0.554 1.00 3.25 H new ATOM 0 H2 ARG A 1 8.363 -0.386 0.070 1.00 3.25 H new ATOM 0 H3 ARG A 1 8.544 -1.601 1.242 1.00 3.25 H new ATOM 0 HA ARG A 1 9.500 -1.805 -1.530 1.00 74.21 H new ATOM 0 HB2 ARG A 1 10.114 -3.275 0.779 1.00 24.25 H new ATOM 0 HB3 ARG A 1 8.904 -4.254 -0.028 1.00 24.25 H new ATOM 0 HG2 ARG A 1 10.316 -3.996 -2.161 1.00 33.23 H new ATOM 0 HG3 ARG A 1 11.570 -3.326 -1.137 1.00 33.23 H new ATOM 0 HD2 ARG A 1 10.875 -5.609 0.260 1.00 45.24 H new ATOM 0 HD3 ARG A 1 10.636 -6.125 -1.398 1.00 45.24 H new ATOM 0 HE ARG A 1 13.164 -5.683 -0.082 1.00 22.42 H new ATOM 0 HH11 ARG A 1 11.507 -5.348 -3.181 1.00 14.31 H new ATOM 0 HH12 ARG A 1 12.993 -5.497 -4.124 1.00 14.31 H new ATOM 0 HH21 ARG A 1 15.071 -5.872 -1.300 1.00 41.41 H new ATOM 0 HH22 ARG A 1 15.003 -5.793 -3.064 1.00 41.41 H new ATOM 25 N MET A 2 6.550 -2.065 -0.363 1.00 31.30 N ATOM 26 CA MET A 2 5.150 -2.310 -0.683 1.00 3.14 C ATOM 27 C MET A 2 4.782 -1.692 -2.028 1.00 32.23 C ATOM 28 O MET A 2 3.752 -2.025 -2.615 1.00 74.43 O ATOM 29 CB MET A 2 4.247 -1.742 0.414 1.00 3.41 C ATOM 30 CG MET A 2 3.543 -2.811 1.235 1.00 55.14 C ATOM 31 SD MET A 2 1.764 -2.852 0.940 1.00 11.11 S ATOM 32 CE MET A 2 1.165 -1.925 2.350 1.00 21.10 C ATOM 0 H MET A 2 6.700 -1.511 0.480 1.00 31.30 H new ATOM 0 HA MET A 2 5.002 -3.388 -0.745 1.00 3.14 H new ATOM 0 HB2 MET A 2 4.845 -1.119 1.079 1.00 3.41 H new ATOM 0 HB3 MET A 2 3.499 -1.094 -0.042 1.00 3.41 H new ATOM 0 HG2 MET A 2 3.969 -3.786 0.998 1.00 55.14 H new ATOM 0 HG3 MET A 2 3.728 -2.631 2.294 1.00 55.14 H new ATOM 0 HE1 MET A 2 0.078 -1.863 2.309 1.00 21.10 H new ATOM 0 HE2 MET A 2 1.466 -2.427 3.270 1.00 21.10 H new ATOM 0 HE3 MET A 2 1.587 -0.920 2.330 1.00 21.10 H new ATOM 42 N LEU A 3 5.631 -0.792 -2.512 1.00 22.31 N ATOM 43 CA LEU A 3 5.396 -0.127 -3.790 1.00 71.35 C ATOM 44 C LEU A 3 6.266 -0.732 -4.887 1.00 74.20 C ATOM 45 O LEU A 3 6.127 -0.391 -6.063 1.00 2.13 O ATOM 46 CB LEU A 3 5.677 1.371 -3.667 1.00 44.15 C ATOM 47 CG LEU A 3 4.459 2.267 -3.440 1.00 5.43 C ATOM 48 CD1 LEU A 3 4.620 3.074 -2.161 1.00 2.01 C ATOM 49 CD2 LEU A 3 4.247 3.189 -4.631 1.00 15.10 C ATOM 0 H LEU A 3 6.488 -0.506 -2.039 1.00 22.31 H new ATOM 0 HA LEU A 3 4.350 -0.273 -4.061 1.00 71.35 H new ATOM 0 HB2 LEU A 3 6.373 1.523 -2.842 1.00 44.15 H new ATOM 0 HB3 LEU A 3 6.182 1.701 -4.575 1.00 44.15 H new ATOM 0 HG LEU A 3 3.579 1.632 -3.336 1.00 5.43 H new ATOM 0 HD11 LEU A 3 3.743 3.706 -2.016 1.00 2.01 H new ATOM 0 HD12 LEU A 3 4.723 2.396 -1.314 1.00 2.01 H new ATOM 0 HD13 LEU A 3 5.510 3.700 -2.235 1.00 2.01 H new ATOM 0 HD21 LEU A 3 3.376 3.820 -4.452 1.00 15.10 H new ATOM 0 HD22 LEU A 3 5.128 3.817 -4.767 1.00 15.10 H new ATOM 0 HD23 LEU A 3 4.085 2.592 -5.529 1.00 15.10 H new ATOM 61 N LEU A 4 7.162 -1.631 -4.495 1.00 4.24 N ATOM 62 CA LEU A 4 8.054 -2.285 -5.446 1.00 14.15 C ATOM 63 C LEU A 4 7.588 -3.707 -5.740 1.00 1.42 C ATOM 64 O LEU A 4 7.930 -4.284 -6.773 1.00 3.24 O ATOM 65 CB LEU A 4 9.484 -2.309 -4.901 1.00 30.54 C ATOM 66 CG LEU A 4 9.976 -1.013 -4.253 1.00 62.44 C ATOM 67 CD1 LEU A 4 11.428 -1.151 -3.823 1.00 50.14 C ATOM 68 CD2 LEU A 4 9.809 0.157 -5.209 1.00 3.25 C ATOM 0 H LEU A 4 7.290 -1.923 -3.526 1.00 4.24 H new ATOM 0 HA LEU A 4 8.034 -1.715 -6.375 1.00 14.15 H new ATOM 0 HB2 LEU A 4 9.558 -3.110 -4.166 1.00 30.54 H new ATOM 0 HB3 LEU A 4 10.159 -2.562 -5.718 1.00 30.54 H new ATOM 0 HG LEU A 4 9.373 -0.819 -3.366 1.00 62.44 H new ATOM 0 HD11 LEU A 4 11.762 -0.220 -3.364 1.00 50.14 H new ATOM 0 HD12 LEU A 4 11.518 -1.964 -3.102 1.00 50.14 H new ATOM 0 HD13 LEU A 4 12.046 -1.368 -4.694 1.00 50.14 H new ATOM 0 HD21 LEU A 4 10.164 1.070 -4.732 1.00 3.25 H new ATOM 0 HD22 LEU A 4 10.387 -0.028 -6.114 1.00 3.25 H new ATOM 0 HD23 LEU A 4 8.756 0.268 -5.467 1.00 3.25 H new ATOM 80 N THR A 5 6.802 -4.268 -4.827 1.00 72.32 N ATOM 81 CA THR A 5 6.286 -5.621 -4.989 1.00 1.25 C ATOM 82 C THR A 5 5.195 -5.671 -6.051 1.00 31.42 C ATOM 83 O THR A 5 5.314 -6.356 -7.068 1.00 23.20 O ATOM 84 CB THR A 5 5.723 -6.170 -3.665 1.00 75.33 C ATOM 85 OG1 THR A 5 5.729 -5.144 -2.666 1.00 23.11 O ATOM 86 CG2 THR A 5 6.540 -7.360 -3.181 1.00 41.43 C ATOM 0 H THR A 5 6.509 -3.805 -3.967 1.00 72.32 H new ATOM 0 HA THR A 5 7.124 -6.242 -5.304 1.00 1.25 H new ATOM 0 HB THR A 5 4.699 -6.499 -3.841 1.00 75.33 H new ATOM 0 HG1 THR A 5 6.644 -4.819 -2.537 1.00 23.11 H new ATOM 0 HG21 THR A 5 6.123 -7.731 -2.244 1.00 41.43 H new ATOM 0 HG22 THR A 5 6.509 -8.151 -3.930 1.00 41.43 H new ATOM 0 HG23 THR A 5 7.573 -7.051 -3.022 1.00 41.43 H new ATOM 94 N PRO A 6 4.103 -4.927 -5.815 1.00 1.53 N ATOM 95 CA PRO A 6 2.969 -4.869 -6.742 1.00 21.21 C ATOM 96 C PRO A 6 3.312 -4.131 -8.032 1.00 64.41 C ATOM 97 O PRO A 6 2.606 -4.251 -9.034 1.00 40.14 O ATOM 98 CB PRO A 6 1.906 -4.101 -5.952 1.00 35.44 C ATOM 99 CG PRO A 6 2.677 -3.277 -4.980 1.00 64.23 C ATOM 100 CD PRO A 6 3.893 -4.086 -4.625 1.00 52.34 C ATOM 0 HA PRO A 6 2.650 -5.862 -7.060 1.00 21.21 H new ATOM 0 HB2 PRO A 6 1.300 -3.476 -6.608 1.00 35.44 H new ATOM 0 HB3 PRO A 6 1.224 -4.781 -5.441 1.00 35.44 H new ATOM 0 HG2 PRO A 6 2.959 -2.320 -5.418 1.00 64.23 H new ATOM 0 HG3 PRO A 6 2.081 -3.059 -4.094 1.00 64.23 H new ATOM 0 HD2 PRO A 6 4.755 -3.449 -4.426 1.00 52.34 H new ATOM 0 HD3 PRO A 6 3.728 -4.688 -3.731 1.00 52.34 H new ATOM 108 N LEU A 7 4.399 -3.368 -8.000 1.00 21.35 N ATOM 109 CA LEU A 7 4.836 -2.611 -9.167 1.00 72.14 C ATOM 110 C LEU A 7 6.152 -3.159 -9.711 1.00 45.14 C ATOM 111 O LEU A 7 6.738 -2.592 -10.632 1.00 51.41 O ATOM 112 CB LEU A 7 4.995 -1.132 -8.810 1.00 50.45 C ATOM 113 CG LEU A 7 4.162 -0.149 -9.633 1.00 14.24 C ATOM 114 CD1 LEU A 7 3.506 0.882 -8.728 1.00 34.12 C ATOM 115 CD2 LEU A 7 5.027 0.535 -10.683 1.00 4.22 C ATOM 0 H LEU A 7 4.994 -3.257 -7.179 1.00 21.35 H new ATOM 0 HA LEU A 7 4.075 -2.712 -9.940 1.00 72.14 H new ATOM 0 HB2 LEU A 7 4.738 -1.003 -7.759 1.00 50.45 H new ATOM 0 HB3 LEU A 7 6.046 -0.864 -8.917 1.00 50.45 H new ATOM 0 HG LEU A 7 3.377 -0.707 -10.144 1.00 14.24 H new ATOM 0 HD11 LEU A 7 2.917 1.573 -9.331 1.00 34.12 H new ATOM 0 HD12 LEU A 7 2.855 0.378 -8.014 1.00 34.12 H new ATOM 0 HD13 LEU A 7 4.275 1.435 -8.189 1.00 34.12 H new ATOM 0 HD21 LEU A 7 4.418 1.231 -11.259 1.00 4.22 H new ATOM 0 HD22 LEU A 7 5.833 1.080 -10.192 1.00 4.22 H new ATOM 0 HD23 LEU A 7 5.450 -0.215 -11.351 1.00 4.22 H new ATOM 127 N ALA A 8 6.609 -4.265 -9.134 1.00 64.32 N ATOM 128 CA ALA A 8 7.852 -4.892 -9.563 1.00 74.44 C ATOM 129 C ALA A 8 7.910 -5.014 -11.082 1.00 12.33 C ATOM 130 O ALA A 8 8.855 -4.545 -11.717 1.00 64.31 O ATOM 131 CB ALA A 8 8.003 -6.262 -8.917 1.00 52.52 C ATOM 0 H ALA A 8 6.137 -4.745 -8.368 1.00 64.32 H new ATOM 0 HA ALA A 8 8.679 -4.258 -9.243 1.00 74.44 H new ATOM 0 HB1 ALA A 8 8.936 -6.719 -9.247 1.00 52.52 H new ATOM 0 HB2 ALA A 8 8.015 -6.154 -7.832 1.00 52.52 H new ATOM 0 HB3 ALA A 8 7.166 -6.896 -9.209 1.00 52.52 H new ATOM 137 N LYS A 9 6.894 -5.647 -11.660 1.00 54.43 N ATOM 138 CA LYS A 9 6.828 -5.830 -13.106 1.00 4.02 C ATOM 139 C LYS A 9 5.518 -6.496 -13.510 1.00 20.15 C ATOM 140 O LYS A 9 5.466 -7.239 -14.491 1.00 15.54 O ATOM 141 CB LYS A 9 8.012 -6.672 -13.588 1.00 2.30 C ATOM 142 CG LYS A 9 8.295 -7.881 -12.711 1.00 2.15 C ATOM 143 CD LYS A 9 9.586 -7.709 -11.927 1.00 3.21 C ATOM 144 CE LYS A 9 10.747 -8.422 -12.604 1.00 31.04 C ATOM 145 NZ LYS A 9 11.767 -8.877 -11.620 1.00 51.11 N ATOM 0 H LYS A 9 6.105 -6.042 -11.149 1.00 54.43 H new ATOM 0 HA LYS A 9 6.875 -4.847 -13.575 1.00 4.02 H new ATOM 0 HB2 LYS A 9 7.817 -7.010 -14.606 1.00 2.30 H new ATOM 0 HB3 LYS A 9 8.902 -6.044 -13.626 1.00 2.30 H new ATOM 0 HG2 LYS A 9 7.466 -8.033 -12.020 1.00 2.15 H new ATOM 0 HG3 LYS A 9 8.361 -8.775 -13.331 1.00 2.15 H new ATOM 0 HD2 LYS A 9 9.816 -6.648 -11.830 1.00 3.21 H new ATOM 0 HD3 LYS A 9 9.455 -8.100 -10.918 1.00 3.21 H new ATOM 0 HE2 LYS A 9 10.371 -9.280 -13.161 1.00 31.04 H new ATOM 0 HE3 LYS A 9 11.213 -7.752 -13.327 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 12.542 -9.358 -12.120 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 12.144 -8.055 -11.106 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 11.329 -9.536 -10.945 1.00 51.11 H new ATOM 159 N ILE A 10 4.461 -6.224 -12.750 1.00 15.11 N ATOM 160 CA ILE A 10 3.151 -6.796 -13.032 1.00 22.21 C ATOM 161 C ILE A 10 2.155 -5.714 -13.437 1.00 11.20 C ATOM 162 O ILE A 10 0.951 -5.961 -13.512 1.00 24.21 O ATOM 163 CB ILE A 10 2.597 -7.560 -11.816 1.00 31.23 C ATOM 164 CG1 ILE A 10 2.143 -6.579 -10.734 1.00 14.42 C ATOM 165 CG2 ILE A 10 3.645 -8.515 -11.267 1.00 53.45 C ATOM 166 CD1 ILE A 10 2.319 -7.107 -9.327 1.00 5.43 C ATOM 0 H ILE A 10 4.487 -5.611 -11.935 1.00 15.11 H new ATOM 0 HA ILE A 10 3.282 -7.494 -13.859 1.00 22.21 H new ATOM 0 HB ILE A 10 1.734 -8.144 -12.135 1.00 31.23 H new ATOM 0 HG12 ILE A 10 2.705 -5.651 -10.838 1.00 14.42 H new ATOM 0 HG13 ILE A 10 1.093 -6.336 -10.893 1.00 14.42 H new ATOM 0 HG21 ILE A 10 3.237 -9.047 -10.408 1.00 53.45 H new ATOM 0 HG22 ILE A 10 3.924 -9.232 -12.039 1.00 53.45 H new ATOM 0 HG23 ILE A 10 4.526 -7.951 -10.960 1.00 53.45 H new ATOM 0 HD11 ILE A 10 1.977 -6.359 -8.612 1.00 5.43 H new ATOM 0 HD12 ILE A 10 1.735 -8.019 -9.205 1.00 5.43 H new ATOM 0 HD13 ILE A 10 3.372 -7.324 -9.149 1.00 5.43 H new ATOM 178 N ILE A 11 2.666 -4.515 -13.697 1.00 45.23 N ATOM 179 CA ILE A 11 1.821 -3.396 -14.097 1.00 65.15 C ATOM 180 C ILE A 11 2.416 -2.657 -15.291 1.00 2.31 C ATOM 181 O ILE A 11 1.892 -1.631 -15.722 1.00 14.04 O ATOM 182 CB ILE A 11 1.622 -2.400 -12.939 1.00 11.33 C ATOM 183 CG1 ILE A 11 2.806 -1.435 -12.857 1.00 72.33 C ATOM 184 CG2 ILE A 11 1.447 -3.145 -11.623 1.00 10.44 C ATOM 185 CD1 ILE A 11 4.140 -2.127 -12.696 1.00 14.32 C ATOM 0 H ILE A 11 3.660 -4.294 -13.638 1.00 45.23 H new ATOM 0 HA ILE A 11 0.854 -3.814 -14.377 1.00 65.15 H new ATOM 0 HB ILE A 11 0.718 -1.821 -13.130 1.00 11.33 H new ATOM 0 HG12 ILE A 11 2.829 -0.824 -13.760 1.00 72.33 H new ATOM 0 HG13 ILE A 11 2.654 -0.757 -12.017 1.00 72.33 H new ATOM 0 HG21 ILE A 11 1.307 -2.427 -10.814 1.00 10.44 H new ATOM 0 HG22 ILE A 11 0.574 -3.795 -11.686 1.00 10.44 H new ATOM 0 HG23 ILE A 11 2.334 -3.747 -11.425 1.00 10.44 H new ATOM 0 HD11 ILE A 11 4.933 -1.381 -12.645 1.00 14.32 H new ATOM 0 HD12 ILE A 11 4.136 -2.716 -11.779 1.00 14.32 H new ATOM 0 HD13 ILE A 11 4.314 -2.784 -13.548 1.00 14.32 H new ATOM 197 N ALA A 12 3.512 -3.188 -15.822 1.00 34.21 N ATOM 198 CA ALA A 12 4.176 -2.582 -16.969 1.00 21.10 C ATOM 199 C ALA A 12 4.947 -3.625 -17.772 1.00 61.51 C ATOM 200 O ALA A 12 5.840 -3.288 -18.551 1.00 63.12 O ATOM 201 CB ALA A 12 5.108 -1.470 -16.512 1.00 72.21 C ATOM 0 H ALA A 12 3.959 -4.037 -15.476 1.00 34.21 H new ATOM 0 HA ALA A 12 3.410 -2.156 -17.617 1.00 21.10 H new ATOM 0 HB1 ALA A 12 5.597 -1.026 -17.379 1.00 72.21 H new ATOM 0 HB2 ALA A 12 4.533 -0.706 -15.989 1.00 72.21 H new ATOM 0 HB3 ALA A 12 5.862 -1.880 -15.840 1.00 72.21 H new