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+ -174:sc= -0.119 (180deg=-0.158) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -62:sc= 0.284 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 10.533 -8.013 0.440 1.00 3.25 N ATOM 2 CA ARG A 1 10.691 -7.360 -0.854 1.00 74.21 C ATOM 3 C ARG A 1 10.359 -8.321 -1.992 1.00 41.41 C ATOM 4 O ARG A 1 10.262 -7.917 -3.150 1.00 14.30 O ATOM 5 CB ARG A 1 12.119 -6.837 -1.015 1.00 24.25 C ATOM 6 CG ARG A 1 12.191 -5.406 -1.522 1.00 33.23 C ATOM 7 CD ARG A 1 13.611 -5.022 -1.909 1.00 45.24 C ATOM 8 NE ARG A 1 13.739 -4.774 -3.343 1.00 22.42 N ATOM 9 CZ ARG A 1 14.877 -4.417 -3.927 1.00 4.12 C ATOM 10 NH1 ARG A 1 15.979 -4.267 -3.206 1.00 14.31 N ATOM 11 NH2 ARG A 1 14.914 -4.208 -5.237 1.00 41.41 N ATOM 0 H1 ARG A 1 10.665 -7.315 1.200 1.00 3.25 H new ATOM 0 H2 ARG A 1 9.580 -8.423 0.508 1.00 3.25 H new ATOM 0 H3 ARG A 1 11.242 -8.768 0.537 1.00 3.25 H new ATOM 0 HA ARG A 1 9.997 -6.520 -0.896 1.00 74.21 H new ATOM 0 HB2 ARG A 1 12.630 -6.899 -0.054 1.00 24.25 H new ATOM 0 HB3 ARG A 1 12.659 -7.485 -1.705 1.00 24.25 H new ATOM 0 HG2 ARG A 1 11.534 -5.291 -2.384 1.00 33.23 H new ATOM 0 HG3 ARG A 1 11.827 -4.727 -0.751 1.00 33.23 H new ATOM 0 HD2 ARG A 1 13.908 -4.129 -1.359 1.00 45.24 H new ATOM 0 HD3 ARG A 1 14.295 -5.819 -1.616 1.00 45.24 H new ATOM 0 HE ARG A 1 12.910 -4.881 -3.927 1.00 22.42 H new ATOM 0 HH11 ARG A 1 15.955 -4.426 -2.199 1.00 14.31 H new ATOM 0 HH12 ARG A 1 16.851 -3.993 -3.658 1.00 14.31 H new ATOM 0 HH21 ARG A 1 14.068 -4.322 -5.796 1.00 41.41 H new ATOM 0 HH22 ARG A 1 15.788 -3.934 -5.685 1.00 41.41 H new ATOM 25 N MET A 2 10.186 -9.594 -1.653 1.00 31.30 N ATOM 26 CA MET A 2 9.864 -10.612 -2.646 1.00 3.14 C ATOM 27 C MET A 2 8.504 -10.341 -3.281 1.00 32.23 C ATOM 28 O MET A 2 8.167 -10.914 -4.317 1.00 74.43 O ATOM 29 CB MET A 2 9.873 -12.001 -2.006 1.00 3.41 C ATOM 30 CG MET A 2 10.363 -13.098 -2.939 1.00 55.14 C ATOM 31 SD MET A 2 11.661 -14.109 -2.203 1.00 11.11 S ATOM 32 CE MET A 2 12.190 -15.066 -3.622 1.00 21.10 C ATOM 0 H MET A 2 10.263 -9.945 -0.699 1.00 31.30 H new ATOM 0 HA MET A 2 10.624 -10.575 -3.427 1.00 3.14 H new ATOM 0 HB2 MET A 2 10.507 -11.979 -1.120 1.00 3.41 H new ATOM 0 HB3 MET A 2 8.865 -12.244 -1.671 1.00 3.41 H new ATOM 0 HG2 MET A 2 9.524 -13.736 -3.215 1.00 55.14 H new ATOM 0 HG3 MET A 2 10.737 -12.647 -3.858 1.00 55.14 H new ATOM 0 HE1 MET A 2 12.993 -15.742 -3.326 1.00 21.10 H new ATOM 0 HE2 MET A 2 11.350 -15.646 -4.004 1.00 21.10 H new ATOM 0 HE3 MET A 2 12.550 -14.394 -4.401 1.00 21.10 H new ATOM 42 N LEU A 3 7.728 -9.466 -2.653 1.00 22.31 N ATOM 43 CA LEU A 3 6.403 -9.119 -3.156 1.00 71.35 C ATOM 44 C LEU A 3 6.429 -7.775 -3.878 1.00 74.20 C ATOM 45 O LEU A 3 5.457 -7.388 -4.530 1.00 2.13 O ATOM 46 CB LEU A 3 5.394 -9.073 -2.007 1.00 44.15 C ATOM 47 CG LEU A 3 4.330 -10.172 -2.004 1.00 5.43 C ATOM 48 CD1 LEU A 3 3.384 -9.995 -0.826 1.00 2.01 C ATOM 49 CD2 LEU A 3 3.558 -10.171 -3.316 1.00 15.10 C ATOM 0 H LEU A 3 7.993 -8.983 -1.794 1.00 22.31 H new ATOM 0 HA LEU A 3 6.100 -9.888 -3.867 1.00 71.35 H new ATOM 0 HB2 LEU A 3 5.942 -9.123 -1.066 1.00 44.15 H new ATOM 0 HB3 LEU A 3 4.890 -8.107 -2.031 1.00 44.15 H new ATOM 0 HG LEU A 3 4.830 -11.135 -1.901 1.00 5.43 H new ATOM 0 HD11 LEU A 3 2.634 -10.786 -0.840 1.00 2.01 H new ATOM 0 HD12 LEU A 3 3.949 -10.047 0.105 1.00 2.01 H new ATOM 0 HD13 LEU A 3 2.891 -9.026 -0.898 1.00 2.01 H new ATOM 0 HD21 LEU A 3 2.805 -10.959 -3.296 1.00 15.10 H new ATOM 0 HD22 LEU A 3 3.069 -9.206 -3.450 1.00 15.10 H new ATOM 0 HD23 LEU A 3 4.246 -10.347 -4.143 1.00 15.10 H new ATOM 61 N LEU A 4 7.547 -7.069 -3.761 1.00 4.24 N ATOM 62 CA LEU A 4 7.702 -5.768 -4.405 1.00 14.15 C ATOM 63 C LEU A 4 8.496 -5.893 -5.700 1.00 1.42 C ATOM 64 O LEU A 4 8.357 -5.073 -6.609 1.00 3.24 O ATOM 65 CB LEU A 4 8.399 -4.789 -3.458 1.00 30.54 C ATOM 66 CG LEU A 4 7.874 -4.754 -2.023 1.00 62.44 C ATOM 67 CD1 LEU A 4 8.601 -3.692 -1.214 1.00 50.14 C ATOM 68 CD2 LEU A 4 6.373 -4.504 -2.009 1.00 3.25 C ATOM 0 H LEU A 4 8.360 -7.374 -3.226 1.00 4.24 H new ATOM 0 HA LEU A 4 6.709 -5.388 -4.645 1.00 14.15 H new ATOM 0 HB2 LEU A 4 9.460 -5.036 -3.429 1.00 30.54 H new ATOM 0 HB3 LEU A 4 8.316 -3.787 -3.878 1.00 30.54 H new ATOM 0 HG LEU A 4 8.064 -5.724 -1.564 1.00 62.44 H new ATOM 0 HD11 LEU A 4 8.214 -3.682 -0.195 1.00 50.14 H new ATOM 0 HD12 LEU A 4 9.668 -3.916 -1.195 1.00 50.14 H new ATOM 0 HD13 LEU A 4 8.444 -2.715 -1.671 1.00 50.14 H new ATOM 0 HD21 LEU A 4 6.017 -4.482 -0.979 1.00 3.25 H new ATOM 0 HD22 LEU A 4 6.159 -3.548 -2.487 1.00 3.25 H new ATOM 0 HD23 LEU A 4 5.866 -5.302 -2.551 1.00 3.25 H new ATOM 80 N THR A 5 9.329 -6.926 -5.781 1.00 72.32 N ATOM 81 CA THR A 5 10.145 -7.159 -6.966 1.00 1.25 C ATOM 82 C THR A 5 9.283 -7.557 -8.158 1.00 31.42 C ATOM 83 O THR A 5 9.268 -6.891 -9.194 1.00 23.20 O ATOM 84 CB THR A 5 11.195 -8.260 -6.717 1.00 75.33 C ATOM 85 OG1 THR A 5 10.976 -8.866 -5.440 1.00 23.11 O ATOM 86 CG2 THR A 5 12.603 -7.686 -6.778 1.00 41.43 C ATOM 0 H THR A 5 9.456 -7.615 -5.039 1.00 72.32 H new ATOM 0 HA THR A 5 10.656 -6.222 -7.187 1.00 1.25 H new ATOM 0 HB THR A 5 11.092 -9.014 -7.497 1.00 75.33 H new ATOM 0 HG1 THR A 5 11.089 -8.194 -4.735 1.00 23.11 H new ATOM 0 HG21 THR A 5 13.328 -8.480 -6.599 1.00 41.43 H new ATOM 0 HG22 THR A 5 12.776 -7.251 -7.762 1.00 41.43 H new ATOM 0 HG23 THR A 5 12.715 -6.915 -6.016 1.00 41.43 H new ATOM 94 N PRO A 6 8.544 -8.667 -8.012 1.00 1.53 N ATOM 95 CA PRO A 6 7.663 -9.177 -9.066 1.00 21.21 C ATOM 96 C PRO A 6 6.450 -8.281 -9.292 1.00 64.41 C ATOM 97 O PRO A 6 5.816 -8.330 -10.347 1.00 40.14 O ATOM 98 CB PRO A 6 7.227 -10.544 -8.535 1.00 35.44 C ATOM 99 CG PRO A 6 7.351 -10.432 -7.054 1.00 64.23 C ATOM 100 CD PRO A 6 8.512 -9.509 -6.804 1.00 52.34 C ATOM 0 HA PRO A 6 8.167 -9.221 -10.032 1.00 21.21 H new ATOM 0 HB2 PRO A 6 6.204 -10.775 -8.830 1.00 35.44 H new ATOM 0 HB3 PRO A 6 7.860 -11.341 -8.926 1.00 35.44 H new ATOM 0 HG2 PRO A 6 6.436 -10.035 -6.615 1.00 64.23 H new ATOM 0 HG3 PRO A 6 7.524 -11.409 -6.602 1.00 64.23 H new ATOM 0 HD2 PRO A 6 8.365 -8.914 -5.903 1.00 52.34 H new ATOM 0 HD3 PRO A 6 9.443 -10.060 -6.674 1.00 52.34 H new ATOM 108 N LEU A 7 6.130 -7.464 -8.295 1.00 21.35 N ATOM 109 CA LEU A 7 4.993 -6.555 -8.384 1.00 72.14 C ATOM 110 C LEU A 7 5.398 -5.236 -9.034 1.00 45.14 C ATOM 111 O LEU A 7 4.555 -4.502 -9.548 1.00 51.41 O ATOM 112 CB LEU A 7 4.412 -6.296 -6.993 1.00 50.45 C ATOM 113 CG LEU A 7 3.106 -5.500 -6.948 1.00 14.24 C ATOM 114 CD1 LEU A 7 1.957 -6.330 -7.498 1.00 34.12 C ATOM 115 CD2 LEU A 7 2.807 -5.046 -5.527 1.00 4.22 C ATOM 0 H LEU A 7 6.642 -7.412 -7.415 1.00 21.35 H new ATOM 0 HA LEU A 7 4.232 -7.025 -9.007 1.00 72.14 H new ATOM 0 HB2 LEU A 7 4.245 -7.257 -6.506 1.00 50.45 H new ATOM 0 HB3 LEU A 7 5.158 -5.765 -6.403 1.00 50.45 H new ATOM 0 HG LEU A 7 3.220 -4.615 -7.574 1.00 14.24 H new ATOM 0 HD11 LEU A 7 1.036 -5.748 -7.458 1.00 34.12 H new ATOM 0 HD12 LEU A 7 2.169 -6.604 -8.531 1.00 34.12 H new ATOM 0 HD13 LEU A 7 1.841 -7.233 -6.899 1.00 34.12 H new ATOM 0 HD21 LEU A 7 1.875 -4.481 -5.514 1.00 4.22 H new ATOM 0 HD22 LEU A 7 2.713 -5.917 -4.879 1.00 4.22 H new ATOM 0 HD23 LEU A 7 3.619 -4.414 -5.169 1.00 4.22 H new ATOM 127 N ALA A 8 6.694 -4.944 -9.007 1.00 64.32 N ATOM 128 CA ALA A 8 7.212 -3.715 -9.597 1.00 74.44 C ATOM 129 C ALA A 8 7.604 -3.929 -11.054 1.00 12.33 C ATOM 130 O ALA A 8 8.656 -3.469 -11.500 1.00 64.31 O ATOM 131 CB ALA A 8 8.403 -3.208 -8.797 1.00 52.52 C ATOM 0 H ALA A 8 7.404 -5.541 -8.583 1.00 64.32 H new ATOM 0 HA ALA A 8 6.422 -2.965 -9.567 1.00 74.44 H new ATOM 0 HB1 ALA A 8 8.780 -2.290 -9.248 1.00 52.52 H new ATOM 0 HB2 ALA A 8 8.094 -3.008 -7.771 1.00 52.52 H new ATOM 0 HB3 ALA A 8 9.190 -3.963 -8.798 1.00 52.52 H new ATOM 137 N LYS A 9 6.750 -4.628 -11.795 1.00 54.43 N ATOM 138 CA LYS A 9 7.006 -4.902 -13.204 1.00 4.02 C ATOM 139 C LYS A 9 5.762 -5.468 -13.882 1.00 20.15 C ATOM 140 O LYS A 9 5.427 -5.085 -15.003 1.00 15.54 O ATOM 141 CB LYS A 9 8.171 -5.885 -13.350 1.00 2.30 C ATOM 142 CG LYS A 9 7.978 -7.177 -12.576 1.00 2.15 C ATOM 143 CD LYS A 9 9.308 -7.841 -12.260 1.00 3.21 C ATOM 144 CE LYS A 9 10.069 -8.195 -13.527 1.00 31.04 C ATOM 145 NZ LYS A 9 11.275 -9.020 -13.237 1.00 51.11 N ATOM 0 H LYS A 9 5.874 -5.015 -11.443 1.00 54.43 H new ATOM 0 HA LYS A 9 7.268 -3.962 -13.690 1.00 4.02 H new ATOM 0 HB2 LYS A 9 8.306 -6.121 -14.406 1.00 2.30 H new ATOM 0 HB3 LYS A 9 9.087 -5.402 -13.011 1.00 2.30 H new ATOM 0 HG2 LYS A 9 7.444 -6.970 -11.649 1.00 2.15 H new ATOM 0 HG3 LYS A 9 7.358 -7.860 -13.156 1.00 2.15 H new ATOM 0 HD2 LYS A 9 9.912 -7.173 -11.646 1.00 3.21 H new ATOM 0 HD3 LYS A 9 9.135 -8.744 -11.674 1.00 3.21 H new ATOM 0 HE2 LYS A 9 9.412 -8.739 -14.206 1.00 31.04 H new ATOM 0 HE3 LYS A 9 10.369 -7.280 -14.038 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 11.767 -9.241 -14.126 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 11.914 -8.492 -12.610 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 10.987 -9.905 -12.772 1.00 51.11 H new ATOM 159 N ILE A 10 5.082 -6.380 -13.196 1.00 15.11 N ATOM 160 CA ILE A 10 3.875 -6.995 -13.732 1.00 22.21 C ATOM 161 C ILE A 10 2.850 -5.939 -14.131 1.00 11.20 C ATOM 162 O ILE A 10 2.026 -6.163 -15.018 1.00 24.21 O ATOM 163 CB ILE A 10 3.233 -7.957 -12.714 1.00 31.23 C ATOM 164 CG1 ILE A 10 2.668 -9.186 -13.428 1.00 14.42 C ATOM 165 CG2 ILE A 10 2.142 -7.246 -11.928 1.00 53.45 C ATOM 166 CD1 ILE A 10 3.729 -10.061 -14.058 1.00 5.43 C ATOM 0 H ILE A 10 5.347 -6.709 -12.268 1.00 15.11 H new ATOM 0 HA ILE A 10 4.175 -7.559 -14.615 1.00 22.21 H new ATOM 0 HB ILE A 10 4.001 -8.287 -12.014 1.00 31.23 H new ATOM 0 HG12 ILE A 10 2.096 -9.779 -12.715 1.00 14.42 H new ATOM 0 HG13 ILE A 10 1.972 -8.859 -14.201 1.00 14.42 H new ATOM 0 HG21 ILE A 10 1.698 -7.939 -11.213 1.00 53.45 H new ATOM 0 HG22 ILE A 10 2.572 -6.399 -11.393 1.00 53.45 H new ATOM 0 HG23 ILE A 10 1.373 -6.890 -12.613 1.00 53.45 H new ATOM 0 HD11 ILE A 10 3.255 -10.913 -14.546 1.00 5.43 H new ATOM 0 HD12 ILE A 10 4.286 -9.483 -14.796 1.00 5.43 H new ATOM 0 HD13 ILE A 10 4.411 -10.418 -13.287 1.00 5.43 H new ATOM 178 N ILE A 11 2.910 -4.786 -13.473 1.00 45.23 N ATOM 179 CA ILE A 11 1.988 -3.693 -13.761 1.00 65.15 C ATOM 180 C ILE A 11 2.197 -3.158 -15.174 1.00 2.31 C ATOM 181 O ILE A 11 1.351 -2.441 -15.708 1.00 14.04 O ATOM 182 CB ILE A 11 2.154 -2.538 -12.757 1.00 11.33 C ATOM 183 CG1 ILE A 11 3.396 -1.712 -13.095 1.00 72.33 C ATOM 184 CG2 ILE A 11 2.241 -3.079 -11.337 1.00 10.44 C ATOM 185 CD1 ILE A 11 4.686 -2.497 -13.011 1.00 14.32 C ATOM 0 H ILE A 11 3.587 -4.584 -12.737 1.00 45.23 H new ATOM 0 HA ILE A 11 0.980 -4.097 -13.673 1.00 65.15 H new ATOM 0 HB ILE A 11 1.281 -1.889 -12.825 1.00 11.33 H new ATOM 0 HG12 ILE A 11 3.291 -1.309 -14.102 1.00 72.33 H new ATOM 0 HG13 ILE A 11 3.453 -0.862 -12.415 1.00 72.33 H new ATOM 0 HG21 ILE A 11 2.358 -2.250 -10.639 1.00 10.44 H new ATOM 0 HG22 ILE A 11 1.329 -3.627 -11.100 1.00 10.44 H new ATOM 0 HG23 ILE A 11 3.098 -3.747 -11.254 1.00 10.44 H new ATOM 0 HD11 ILE A 11 5.524 -1.848 -13.263 1.00 14.32 H new ATOM 0 HD12 ILE A 11 4.815 -2.878 -11.998 1.00 14.32 H new ATOM 0 HD13 ILE A 11 4.650 -3.332 -13.711 1.00 14.32 H new ATOM 197 N ALA A 12 3.329 -3.512 -15.774 1.00 34.21 N ATOM 198 CA ALA A 12 3.647 -3.069 -17.126 1.00 21.10 C ATOM 199 C ALA A 12 4.143 -4.230 -17.981 1.00 61.51 C ATOM 200 O ALA A 12 4.481 -4.053 -19.151 1.00 63.12 O ATOM 201 CB ALA A 12 4.686 -1.958 -17.087 1.00 72.21 C ATOM 0 H ALA A 12 4.041 -4.104 -15.345 1.00 34.21 H new ATOM 0 HA ALA A 12 2.734 -2.682 -17.579 1.00 21.10 H new ATOM 0 HB1 ALA A 12 4.914 -1.637 -18.103 1.00 72.21 H new ATOM 0 HB2 ALA A 12 4.295 -1.114 -16.519 1.00 72.21 H new ATOM 0 HB3 ALA A 12 5.595 -2.326 -16.611 1.00 72.21 H new