USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 132 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+ -163:sc= 0.00751 (180deg=-0.301) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.788 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 30.964 53.832 40.045 1.00 0.00 N ATOM 2 CA ARG A 1 31.785 52.689 40.371 1.00 0.00 C ATOM 3 C ARG A 1 33.269 52.871 40.048 1.00 0.00 C ATOM 4 O ARG A 1 33.611 53.627 39.139 1.00 0.00 O ATOM 5 CB ARG A 1 31.163 51.481 39.680 1.00 0.00 C ATOM 6 CG ARG A 1 29.676 51.204 39.813 1.00 0.00 C ATOM 7 CD ARG A 1 29.331 49.928 39.063 1.00 0.00 C ATOM 8 NE ARG A 1 27.884 49.718 39.144 1.00 0.00 N ATOM 9 CZ ARG A 1 27.239 48.929 40.022 1.00 0.00 C ATOM 10 NH1 ARG A 1 27.897 48.363 41.039 1.00 0.00 N ATOM 11 NH2 ARG A 1 25.918 48.699 40.041 1.00 0.00 N ATOM 0 H1 ARG A 1 30.053 53.758 40.541 1.00 0.00 H new ATOM 0 H2 ARG A 1 31.449 54.703 40.340 1.00 0.00 H new ATOM 0 H3 ARG A 1 30.798 53.859 39.019 1.00 0.00 H new ATOM 0 HA ARG A 1 31.793 52.546 41.452 1.00 0.00 H new ATOM 0 HB2 ARG A 1 31.381 51.571 38.616 1.00 0.00 H new ATOM 0 HB3 ARG A 1 31.689 50.597 40.040 1.00 0.00 H new ATOM 0 HG2 ARG A 1 29.406 51.105 40.864 1.00 0.00 H new ATOM 0 HG3 ARG A 1 29.102 52.040 39.414 1.00 0.00 H new ATOM 0 HD2 ARG A 1 29.645 50.004 38.022 1.00 0.00 H new ATOM 0 HD3 ARG A 1 29.862 49.080 39.495 1.00 0.00 H new ATOM 0 HE ARG A 1 27.308 50.220 38.468 1.00 0.00 H new ATOM 0 HH11 ARG A 1 28.897 48.528 41.154 1.00 0.00 H new ATOM 0 HH12 ARG A 1 27.399 47.766 41.700 1.00 0.00 H new ATOM 0 HH21 ARG A 1 25.313 49.140 39.348 1.00 0.00 H new ATOM 0 HH22 ARG A 1 25.518 48.083 40.748 1.00 0.00 H new ATOM 25 N VAL A 2 34.108 52.264 40.895 1.00 0.00 N ATOM 26 CA VAL A 2 35.550 52.266 40.849 1.00 0.00 C ATOM 27 C VAL A 2 36.183 50.890 40.698 1.00 0.00 C ATOM 28 O VAL A 2 35.748 49.935 41.354 1.00 0.00 O ATOM 29 CB VAL A 2 36.167 52.922 42.080 1.00 0.00 C ATOM 30 CG1 VAL A 2 35.875 54.420 42.164 1.00 0.00 C ATOM 31 CG2 VAL A 2 35.621 52.376 43.397 1.00 0.00 C ATOM 0 H VAL A 2 33.757 51.722 41.684 1.00 0.00 H new ATOM 0 HA VAL A 2 35.768 52.843 39.950 1.00 0.00 H new ATOM 0 HB VAL A 2 37.229 52.708 41.957 1.00 0.00 H new ATOM 0 HG11 VAL A 2 36.339 54.832 43.060 1.00 0.00 H new ATOM 0 HG12 VAL A 2 36.280 54.919 41.284 1.00 0.00 H new ATOM 0 HG13 VAL A 2 34.798 54.579 42.208 1.00 0.00 H new ATOM 0 HG21 VAL A 2 36.103 52.887 44.230 1.00 0.00 H new ATOM 0 HG22 VAL A 2 34.545 52.544 43.442 1.00 0.00 H new ATOM 0 HG23 VAL A 2 35.824 51.307 43.460 1.00 0.00 H new ATOM 41 N ARG A 3 37.297 50.795 39.986 1.00 0.00 N ATOM 42 CA ARG A 3 38.021 49.573 39.669 1.00 0.00 C ATOM 43 C ARG A 3 39.526 49.725 39.500 1.00 0.00 C ATOM 44 O ARG A 3 40.008 50.832 39.277 1.00 0.00 O ATOM 45 CB ARG A 3 37.475 49.095 38.332 1.00 0.00 C ATOM 46 CG ARG A 3 36.072 48.529 38.520 1.00 0.00 C ATOM 47 CD ARG A 3 35.549 47.778 37.302 1.00 0.00 C ATOM 48 NE ARG A 3 35.874 46.345 37.238 1.00 0.00 N ATOM 49 CZ ARG A 3 35.747 45.623 36.118 1.00 0.00 C ATOM 50 NH1 ARG A 3 35.017 46.030 35.059 1.00 0.00 N ATOM 51 NH2 ARG A 3 36.184 44.364 36.063 1.00 0.00 N ATOM 0 H ARG A 3 37.747 51.620 39.590 1.00 0.00 H new ATOM 0 HA ARG A 3 37.877 48.893 40.509 1.00 0.00 H new ATOM 0 HB2 ARG A 3 37.451 49.922 37.622 1.00 0.00 H new ATOM 0 HB3 ARG A 3 38.131 48.333 37.912 1.00 0.00 H new ATOM 0 HG2 ARG A 3 36.072 47.857 39.378 1.00 0.00 H new ATOM 0 HG3 ARG A 3 35.388 49.345 38.754 1.00 0.00 H new ATOM 0 HD2 ARG A 3 34.465 47.886 37.272 1.00 0.00 H new ATOM 0 HD3 ARG A 3 35.942 48.260 36.407 1.00 0.00 H new ATOM 0 HE ARG A 3 36.210 45.882 38.082 1.00 0.00 H new ATOM 0 HH11 ARG A 3 34.530 46.926 35.089 1.00 0.00 H new ATOM 0 HH12 ARG A 3 34.952 45.442 34.228 1.00 0.00 H new ATOM 0 HH21 ARG A 3 36.621 43.940 36.881 1.00 0.00 H new ATOM 0 HH22 ARG A 3 36.081 43.825 35.203 1.00 0.00 H new ATOM 65 N THR A 4 40.296 48.660 39.694 1.00 0.00 N ATOM 66 CA THR A 4 41.680 48.683 39.265 1.00 0.00 C ATOM 67 C THR A 4 41.803 48.032 37.888 1.00 0.00 C ATOM 68 O THR A 4 41.390 46.897 37.658 1.00 0.00 O ATOM 69 CB THR A 4 42.677 48.094 40.272 1.00 0.00 C ATOM 70 OG1 THR A 4 42.266 48.380 41.591 1.00 0.00 O ATOM 71 CG2 THR A 4 44.082 48.652 40.112 1.00 0.00 C ATOM 0 H THR A 4 39.991 47.792 40.135 1.00 0.00 H new ATOM 0 HA THR A 4 41.966 49.733 39.200 1.00 0.00 H new ATOM 0 HB THR A 4 42.696 47.022 40.077 1.00 0.00 H new ATOM 0 HG1 THR A 4 42.909 47.998 42.224 1.00 0.00 H new ATOM 0 HG21 THR A 4 44.741 48.197 40.852 1.00 0.00 H new ATOM 0 HG22 THR A 4 44.451 48.427 39.111 1.00 0.00 H new ATOM 0 HG23 THR A 4 44.063 49.732 40.258 1.00 0.00 H new ATOM 79 N ARG A 5 42.431 48.761 36.962 1.00 0.00 N ATOM 80 CA ARG A 5 42.527 48.439 35.549 1.00 0.00 C ATOM 81 C ARG A 5 43.926 48.678 35.000 1.00 0.00 C ATOM 82 O ARG A 5 44.584 49.710 35.069 1.00 0.00 O ATOM 83 CB ARG A 5 41.460 49.198 34.779 1.00 0.00 C ATOM 84 CG ARG A 5 41.446 48.790 33.308 1.00 0.00 C ATOM 85 CD ARG A 5 40.242 49.371 32.588 1.00 0.00 C ATOM 86 NE ARG A 5 39.958 48.789 31.277 1.00 0.00 N ATOM 87 CZ ARG A 5 39.637 49.323 30.076 1.00 0.00 C ATOM 88 NH1 ARG A 5 39.098 50.552 30.034 1.00 0.00 N ATOM 89 NH2 ARG A 5 39.828 48.632 28.948 1.00 0.00 N ATOM 0 H ARG A 5 42.907 49.632 37.196 1.00 0.00 H new ATOM 0 HA ARG A 5 42.344 47.372 35.421 1.00 0.00 H new ATOM 0 HB2 ARG A 5 40.483 49.006 35.222 1.00 0.00 H new ATOM 0 HB3 ARG A 5 41.642 50.270 34.860 1.00 0.00 H new ATOM 0 HG2 ARG A 5 42.361 49.131 32.825 1.00 0.00 H new ATOM 0 HG3 ARG A 5 41.430 47.703 33.230 1.00 0.00 H new ATOM 0 HD2 ARG A 5 39.364 49.244 33.222 1.00 0.00 H new ATOM 0 HD3 ARG A 5 40.395 50.443 32.466 1.00 0.00 H new ATOM 0 HE ARG A 5 40.013 47.771 31.266 1.00 0.00 H new ATOM 0 HH11 ARG A 5 38.937 51.068 30.899 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.850 50.970 29.137 1.00 0.00 H new ATOM 0 HH21 ARG A 5 40.220 47.691 28.986 1.00 0.00 H new ATOM 0 HH22 ARG A 5 39.582 49.046 28.049 1.00 0.00 H new ATOM 103 N LYS A 6 44.495 47.642 34.370 1.00 0.00 N ATOM 104 CA LYS A 6 45.852 47.535 33.867 1.00 0.00 C ATOM 105 C LYS A 6 46.934 48.120 34.750 1.00 0.00 C ATOM 106 O LYS A 6 47.900 48.719 34.276 1.00 0.00 O ATOM 107 CB LYS A 6 45.792 48.088 32.438 1.00 0.00 C ATOM 108 CG LYS A 6 45.080 47.147 31.478 1.00 0.00 C ATOM 109 CD LYS A 6 45.124 47.647 30.039 1.00 0.00 C ATOM 110 CE LYS A 6 44.460 46.676 29.071 1.00 0.00 C ATOM 111 NZ LYS A 6 44.372 47.232 27.697 1.00 0.00 N ATOM 0 H LYS A 6 43.964 46.790 34.189 1.00 0.00 H new ATOM 0 HA LYS A 6 46.181 46.496 33.870 1.00 0.00 H new ATOM 0 HB2 LYS A 6 45.280 49.050 32.446 1.00 0.00 H new ATOM 0 HB3 LYS A 6 46.805 48.269 32.079 1.00 0.00 H new ATOM 0 HG2 LYS A 6 45.540 46.160 31.532 1.00 0.00 H new ATOM 0 HG3 LYS A 6 44.042 47.032 31.789 1.00 0.00 H new ATOM 0 HD2 LYS A 6 44.627 48.615 29.977 1.00 0.00 H new ATOM 0 HD3 LYS A 6 46.161 47.801 29.742 1.00 0.00 H new ATOM 0 HE2 LYS A 6 45.024 45.744 29.049 1.00 0.00 H new ATOM 0 HE3 LYS A 6 43.459 46.435 29.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 43.914 46.539 27.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 43.812 48.108 27.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 45.328 47.438 27.344 1.00 0.00 H new ATOM 125 N GLY A 7 46.908 47.886 36.067 1.00 0.00 N ATOM 126 CA GLY A 7 47.874 48.491 36.955 1.00 0.00 C ATOM 127 C GLY A 7 47.545 49.860 37.539 1.00 0.00 C ATOM 128 O GLY A 7 48.428 50.465 38.144 1.00 0.00 O ATOM 0 H GLY A 7 46.227 47.283 36.528 1.00 0.00 H new ATOM 0 HA2 GLY A 7 48.041 47.805 37.785 1.00 0.00 H new ATOM 0 HA3 GLY A 7 48.818 48.575 36.416 1.00 0.00 H new ATOM 132 N ARG A 8 46.343 50.417 37.406 1.00 0.00 N ATOM 133 CA ARG A 8 45.899 51.772 37.641 1.00 0.00 C ATOM 134 C ARG A 8 44.453 51.895 38.119 1.00 0.00 C ATOM 135 O ARG A 8 43.625 51.081 37.719 1.00 0.00 O ATOM 136 CB ARG A 8 46.031 52.554 36.337 1.00 0.00 C ATOM 137 CG ARG A 8 47.418 52.761 35.742 1.00 0.00 C ATOM 138 CD ARG A 8 48.341 53.632 36.588 1.00 0.00 C ATOM 139 NE ARG A 8 49.662 53.865 35.986 1.00 0.00 N ATOM 140 CZ ARG A 8 50.054 54.915 35.269 1.00 0.00 C ATOM 141 NH1 ARG A 8 49.274 55.971 34.975 1.00 0.00 N ATOM 142 NH2 ARG A 8 51.283 55.004 34.739 1.00 0.00 N ATOM 0 H ARG A 8 45.561 49.844 37.088 1.00 0.00 H new ATOM 0 HA ARG A 8 46.527 52.164 38.441 1.00 0.00 H new ATOM 0 HB2 ARG A 8 45.422 52.050 35.587 1.00 0.00 H new ATOM 0 HB3 ARG A 8 45.590 53.538 36.496 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.887 51.788 35.598 1.00 0.00 H new ATOM 0 HG3 ARG A 8 47.314 53.214 34.756 1.00 0.00 H new ATOM 0 HD2 ARG A 8 47.858 54.593 36.762 1.00 0.00 H new ATOM 0 HD3 ARG A 8 48.475 53.162 37.562 1.00 0.00 H new ATOM 0 HE ARG A 8 50.360 53.136 36.136 1.00 0.00 H new ATOM 0 HH11 ARG A 8 48.311 56.002 35.309 1.00 0.00 H new ATOM 0 HH12 ARG A 8 49.646 56.741 34.419 1.00 0.00 H new ATOM 0 HH21 ARG A 8 51.955 54.250 34.880 1.00 0.00 H new ATOM 0 HH22 ARG A 8 51.546 55.826 34.195 1.00 0.00 H new ATOM 156 N ARG A 9 44.059 52.948 38.845 1.00 0.00 N ATOM 157 CA ARG A 9 42.742 53.234 39.387 1.00 0.00 C ATOM 158 C ARG A 9 41.909 54.094 38.449 1.00 0.00 C ATOM 159 O ARG A 9 42.451 55.063 37.923 1.00 0.00 O ATOM 160 CB ARG A 9 42.772 53.726 40.836 1.00 0.00 C ATOM 161 CG ARG A 9 43.378 52.816 41.889 1.00 0.00 C ATOM 162 CD ARG A 9 42.534 51.571 42.123 1.00 0.00 C ATOM 163 NE ARG A 9 41.450 52.000 43.006 1.00 0.00 N ATOM 164 CZ ARG A 9 40.368 51.255 43.254 1.00 0.00 C ATOM 165 NH1 ARG A 9 40.245 50.012 42.769 1.00 0.00 N ATOM 166 NH2 ARG A 9 39.363 51.797 43.953 1.00 0.00 N ATOM 0 H ARG A 9 44.722 53.685 39.085 1.00 0.00 H new ATOM 0 HA ARG A 9 42.218 52.280 39.447 1.00 0.00 H new ATOM 0 HB2 ARG A 9 43.318 54.669 40.856 1.00 0.00 H new ATOM 0 HB3 ARG A 9 41.747 53.945 41.135 1.00 0.00 H new ATOM 0 HG2 ARG A 9 44.381 52.521 41.579 1.00 0.00 H new ATOM 0 HG3 ARG A 9 43.482 53.364 42.825 1.00 0.00 H new ATOM 0 HD2 ARG A 9 42.144 51.178 41.184 1.00 0.00 H new ATOM 0 HD3 ARG A 9 43.123 50.777 42.581 1.00 0.00 H new ATOM 0 HE ARG A 9 41.523 52.913 43.455 1.00 0.00 H new ATOM 0 HH11 ARG A 9 40.988 49.613 42.195 1.00 0.00 H new ATOM 0 HH12 ARG A 9 39.409 49.465 42.974 1.00 0.00 H new ATOM 0 HH21 ARG A 9 39.433 52.759 44.284 1.00 0.00 H new ATOM 0 HH22 ARG A 9 38.527 51.248 44.154 1.00 0.00 H new ATOM 180 N ILE A 10 40.669 53.670 38.204 1.00 0.00 N ATOM 181 CA ILE A 10 39.711 54.453 37.445 1.00 0.00 C ATOM 182 C ILE A 10 38.446 54.513 38.298 1.00 0.00 C ATOM 183 O ILE A 10 38.039 53.539 38.940 1.00 0.00 O ATOM 184 CB ILE A 10 39.379 53.816 36.100 1.00 0.00 C ATOM 185 CG1 ILE A 10 39.167 52.306 36.207 1.00 0.00 C ATOM 186 CG2 ILE A 10 40.478 54.220 35.129 1.00 0.00 C ATOM 187 CD1 ILE A 10 38.721 51.616 34.915 1.00 0.00 C ATOM 0 H ILE A 10 40.307 52.774 38.529 1.00 0.00 H new ATOM 0 HA ILE A 10 40.125 55.438 37.231 1.00 0.00 H new ATOM 0 HB ILE A 10 38.422 54.180 35.725 1.00 0.00 H new ATOM 0 HG12 ILE A 10 40.098 51.848 36.542 1.00 0.00 H new ATOM 0 HG13 ILE A 10 38.421 52.114 36.978 1.00 0.00 H new ATOM 0 HG21 ILE A 10 40.278 53.783 34.151 1.00 0.00 H new ATOM 0 HG22 ILE A 10 40.506 55.306 35.043 1.00 0.00 H new ATOM 0 HG23 ILE A 10 41.439 53.860 35.497 1.00 0.00 H new ATOM 0 HD11 ILE A 10 38.599 50.548 35.096 1.00 0.00 H new ATOM 0 HD12 ILE A 10 37.772 52.039 34.585 1.00 0.00 H new ATOM 0 HD13 ILE A 10 39.474 51.769 34.142 1.00 0.00 H new ATOM 199 N ARG A 11 37.678 55.578 38.079 1.00 0.00 N ATOM 200 CA ARG A 11 36.267 55.693 38.376 1.00 0.00 C ATOM 201 C ARG A 11 35.547 55.762 37.035 1.00 0.00 C ATOM 202 O ARG A 11 35.943 56.438 36.089 1.00 0.00 O ATOM 203 CB ARG A 11 35.945 56.842 39.323 1.00 0.00 C ATOM 204 CG ARG A 11 34.480 57.153 39.616 1.00 0.00 C ATOM 205 CD ARG A 11 34.323 58.451 40.410 1.00 0.00 C ATOM 206 NE ARG A 11 32.934 58.594 40.828 1.00 0.00 N ATOM 207 CZ ARG A 11 32.401 59.585 41.547 1.00 0.00 C ATOM 208 NH1 ARG A 11 33.232 60.302 42.333 1.00 0.00 N ATOM 209 NH2 ARG A 11 31.077 59.697 41.668 1.00 0.00 N ATOM 0 H ARG A 11 38.055 56.430 37.664 1.00 0.00 H new ATOM 0 HA ARG A 11 35.916 54.826 38.935 1.00 0.00 H new ATOM 0 HB2 ARG A 11 36.437 56.636 40.274 1.00 0.00 H new ATOM 0 HB3 ARG A 11 36.401 57.745 38.917 1.00 0.00 H new ATOM 0 HG2 ARG A 11 33.930 57.232 38.678 1.00 0.00 H new ATOM 0 HG3 ARG A 11 34.038 56.329 40.176 1.00 0.00 H new ATOM 0 HD2 ARG A 11 34.978 58.439 41.281 1.00 0.00 H new ATOM 0 HD3 ARG A 11 34.621 59.303 39.799 1.00 0.00 H new ATOM 0 HE ARG A 11 32.296 57.852 40.538 1.00 0.00 H new ATOM 0 HH11 ARG A 11 34.227 60.078 42.362 1.00 0.00 H new ATOM 0 HH12 ARG A 11 32.865 61.068 42.898 1.00 0.00 H new ATOM 0 HH21 ARG A 11 30.464 59.023 41.210 1.00 0.00 H new ATOM 0 HH22 ARG A 11 30.678 60.457 42.219 1.00 0.00 H new ATOM 223 N ILE A 12 34.416 55.071 36.929 1.00 0.00 N ATOM 224 CA ILE A 12 33.445 55.040 35.862 1.00 0.00 C ATOM 225 C ILE A 12 32.041 55.319 36.382 1.00 0.00 C ATOM 226 O ILE A 12 31.325 54.398 36.792 1.00 0.00 O ATOM 227 CB ILE A 12 33.641 53.810 34.974 1.00 0.00 C ATOM 228 CG1 ILE A 12 33.596 52.490 35.744 1.00 0.00 C ATOM 229 CG2 ILE A 12 34.785 53.883 33.975 1.00 0.00 C ATOM 230 CD1 ILE A 12 34.839 51.813 36.323 1.00 0.00 C ATOM 0 H ILE A 12 34.134 54.448 37.685 1.00 0.00 H new ATOM 0 HA ILE A 12 33.612 55.867 35.172 1.00 0.00 H new ATOM 0 HB ILE A 12 32.756 53.827 34.338 1.00 0.00 H new ATOM 0 HG12 ILE A 12 32.912 52.644 36.579 1.00 0.00 H new ATOM 0 HG13 ILE A 12 33.130 51.762 35.080 1.00 0.00 H new ATOM 0 HG21 ILE A 12 34.827 52.957 33.402 1.00 0.00 H new ATOM 0 HG22 ILE A 12 34.624 54.722 33.298 1.00 0.00 H new ATOM 0 HG23 ILE A 12 35.725 54.023 34.508 1.00 0.00 H new ATOM 0 HD11 ILE A 12 34.550 50.889 36.824 1.00 0.00 H new ATOM 0 HD12 ILE A 12 35.538 51.586 35.518 1.00 0.00 H new ATOM 0 HD13 ILE A 12 35.316 52.481 37.040 1.00 0.00 H new