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+ 136:sc= 0.132 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.326 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 33.795 55.525 43.540 1.00 0.00 N ATOM 2 CA ARG A 1 34.288 54.168 43.449 1.00 0.00 C ATOM 3 C ARG A 1 35.550 54.154 42.599 1.00 0.00 C ATOM 4 O ARG A 1 35.808 55.134 41.900 1.00 0.00 O ATOM 5 CB ARG A 1 33.162 53.345 42.827 1.00 0.00 C ATOM 6 CG ARG A 1 32.295 52.518 43.765 1.00 0.00 C ATOM 7 CD ARG A 1 31.186 51.724 43.081 1.00 0.00 C ATOM 8 NE ARG A 1 31.810 50.720 42.231 1.00 0.00 N ATOM 9 CZ ARG A 1 31.222 50.300 41.102 1.00 0.00 C ATOM 10 NH1 ARG A 1 29.989 50.681 40.736 1.00 0.00 N ATOM 11 NH2 ARG A 1 31.911 49.484 40.293 1.00 0.00 N ATOM 0 H1 ARG A 1 32.764 55.530 43.405 1.00 0.00 H new ATOM 0 H2 ARG A 1 34.023 55.915 44.477 1.00 0.00 H new ATOM 0 H3 ARG A 1 34.243 56.107 42.804 1.00 0.00 H new ATOM 0 HA ARG A 1 34.555 53.749 44.419 1.00 0.00 H new ATOM 0 HB2 ARG A 1 32.510 54.026 42.280 1.00 0.00 H new ATOM 0 HB3 ARG A 1 33.604 52.670 42.095 1.00 0.00 H new ATOM 0 HG2 ARG A 1 32.935 51.825 44.311 1.00 0.00 H new ATOM 0 HG3 ARG A 1 31.844 53.183 44.501 1.00 0.00 H new ATOM 0 HD2 ARG A 1 30.544 51.249 43.823 1.00 0.00 H new ATOM 0 HD3 ARG A 1 30.554 52.385 42.489 1.00 0.00 H new ATOM 0 HE ARG A 1 32.713 50.328 42.500 1.00 0.00 H new ATOM 0 HH11 ARG A 1 29.456 51.318 41.327 1.00 0.00 H new ATOM 0 HH12 ARG A 1 29.585 50.333 39.866 1.00 0.00 H new ATOM 0 HH21 ARG A 1 32.858 49.198 40.543 1.00 0.00 H new ATOM 0 HH22 ARG A 1 31.489 49.149 39.427 1.00 0.00 H new ATOM 25 N VAL A 2 36.355 53.087 42.645 1.00 0.00 N ATOM 26 CA VAL A 2 37.557 53.014 41.849 1.00 0.00 C ATOM 27 C VAL A 2 37.588 51.697 41.095 1.00 0.00 C ATOM 28 O VAL A 2 37.205 50.707 41.708 1.00 0.00 O ATOM 29 CB VAL A 2 38.822 53.249 42.666 1.00 0.00 C ATOM 30 CG1 VAL A 2 39.118 52.296 43.826 1.00 0.00 C ATOM 31 CG2 VAL A 2 40.078 53.058 41.819 1.00 0.00 C ATOM 0 H VAL A 2 36.185 52.268 43.229 1.00 0.00 H new ATOM 0 HA VAL A 2 37.535 53.828 41.124 1.00 0.00 H new ATOM 0 HB VAL A 2 38.615 54.253 43.036 1.00 0.00 H new ATOM 0 HG11 VAL A 2 40.049 52.591 44.310 1.00 0.00 H new ATOM 0 HG12 VAL A 2 38.303 52.339 44.549 1.00 0.00 H new ATOM 0 HG13 VAL A 2 39.213 51.279 43.446 1.00 0.00 H new ATOM 0 HG21 VAL A 2 40.961 53.233 42.433 1.00 0.00 H new ATOM 0 HG22 VAL A 2 40.103 52.040 41.430 1.00 0.00 H new ATOM 0 HG23 VAL A 2 40.068 53.764 40.989 1.00 0.00 H new ATOM 41 N ARG A 3 38.116 51.647 39.865 1.00 0.00 N ATOM 42 CA ARG A 3 38.386 50.440 39.097 1.00 0.00 C ATOM 43 C ARG A 3 39.878 50.238 38.920 1.00 0.00 C ATOM 44 O ARG A 3 40.613 51.200 38.675 1.00 0.00 O ATOM 45 CB ARG A 3 37.638 50.439 37.765 1.00 0.00 C ATOM 46 CG ARG A 3 36.145 50.196 37.972 1.00 0.00 C ATOM 47 CD ARG A 3 35.423 49.630 36.758 1.00 0.00 C ATOM 48 NE ARG A 3 35.970 48.317 36.418 1.00 0.00 N ATOM 49 CZ ARG A 3 35.550 47.412 35.535 1.00 0.00 C ATOM 50 NH1 ARG A 3 34.477 47.653 34.761 1.00 0.00 N ATOM 51 NH2 ARG A 3 36.222 46.258 35.386 1.00 0.00 N ATOM 0 H ARG A 3 38.377 52.494 39.360 1.00 0.00 H new ATOM 0 HA ARG A 3 38.007 49.588 39.662 1.00 0.00 H new ATOM 0 HB2 ARG A 3 37.787 51.393 37.260 1.00 0.00 H new ATOM 0 HB3 ARG A 3 38.048 49.666 37.115 1.00 0.00 H new ATOM 0 HG2 ARG A 3 36.014 49.510 38.809 1.00 0.00 H new ATOM 0 HG3 ARG A 3 35.672 51.137 38.254 1.00 0.00 H new ATOM 0 HD2 ARG A 3 34.356 49.546 36.965 1.00 0.00 H new ATOM 0 HD3 ARG A 3 35.531 50.308 35.912 1.00 0.00 H new ATOM 0 HE ARG A 3 36.806 48.052 36.940 1.00 0.00 H new ATOM 0 HH11 ARG A 3 33.975 48.537 34.846 1.00 0.00 H new ATOM 0 HH12 ARG A 3 34.165 46.952 34.089 1.00 0.00 H new ATOM 0 HH21 ARG A 3 37.053 46.075 35.949 1.00 0.00 H new ATOM 0 HH22 ARG A 3 35.901 45.565 34.710 1.00 0.00 H new ATOM 65 N THR A 4 40.269 48.966 39.009 1.00 0.00 N ATOM 66 CA THR A 4 41.620 48.537 38.703 1.00 0.00 C ATOM 67 C THR A 4 41.762 47.706 37.435 1.00 0.00 C ATOM 68 O THR A 4 40.918 46.876 37.118 1.00 0.00 O ATOM 69 CB THR A 4 42.153 47.779 39.917 1.00 0.00 C ATOM 70 OG1 THR A 4 41.913 48.554 41.075 1.00 0.00 O ATOM 71 CG2 THR A 4 43.650 47.505 40.016 1.00 0.00 C ATOM 0 H THR A 4 39.650 48.208 39.297 1.00 0.00 H new ATOM 0 HA THR A 4 42.207 49.432 38.495 1.00 0.00 H new ATOM 0 HB THR A 4 41.641 46.822 39.818 1.00 0.00 H new ATOM 0 HG1 THR A 4 42.249 48.078 41.863 1.00 0.00 H new ATOM 0 HG21 THR A 4 43.860 46.959 40.936 1.00 0.00 H new ATOM 0 HG22 THR A 4 43.968 46.910 39.160 1.00 0.00 H new ATOM 0 HG23 THR A 4 44.193 48.450 40.023 1.00 0.00 H new ATOM 79 N ARG A 5 42.892 47.782 36.732 1.00 0.00 N ATOM 80 CA ARG A 5 43.147 47.071 35.488 1.00 0.00 C ATOM 81 C ARG A 5 44.627 46.785 35.226 1.00 0.00 C ATOM 82 O ARG A 5 45.265 47.687 34.696 1.00 0.00 O ATOM 83 CB ARG A 5 42.476 47.804 34.338 1.00 0.00 C ATOM 84 CG ARG A 5 42.519 46.975 33.060 1.00 0.00 C ATOM 85 CD ARG A 5 41.792 47.666 31.915 1.00 0.00 C ATOM 86 NE ARG A 5 41.347 46.721 30.882 1.00 0.00 N ATOM 87 CZ ARG A 5 41.499 46.879 29.561 1.00 0.00 C ATOM 88 NH1 ARG A 5 41.665 48.089 29.001 1.00 0.00 N ATOM 89 NH2 ARG A 5 41.564 45.772 28.813 1.00 0.00 N ATOM 0 H ARG A 5 43.679 48.361 37.026 1.00 0.00 H new ATOM 0 HA ARG A 5 42.704 46.080 35.580 1.00 0.00 H new ATOM 0 HB2 ARG A 5 41.441 48.024 34.598 1.00 0.00 H new ATOM 0 HB3 ARG A 5 42.973 48.760 34.172 1.00 0.00 H new ATOM 0 HG2 ARG A 5 43.556 46.796 32.777 1.00 0.00 H new ATOM 0 HG3 ARG A 5 42.066 46.001 33.243 1.00 0.00 H new ATOM 0 HD2 ARG A 5 40.929 48.203 32.308 1.00 0.00 H new ATOM 0 HD3 ARG A 5 42.451 48.408 31.465 1.00 0.00 H new ATOM 0 HE ARG A 5 40.882 45.870 31.199 1.00 0.00 H new ATOM 0 HH11 ARG A 5 41.678 48.924 29.586 1.00 0.00 H new ATOM 0 HH12 ARG A 5 41.778 48.172 27.991 1.00 0.00 H new ATOM 0 HH21 ARG A 5 41.498 44.854 29.253 1.00 0.00 H new ATOM 0 HH22 ARG A 5 41.679 45.846 27.802 1.00 0.00 H new ATOM 103 N LYS A 6 45.195 45.703 35.751 1.00 0.00 N ATOM 104 CA LYS A 6 46.541 45.251 35.472 1.00 0.00 C ATOM 105 C LYS A 6 47.597 46.341 35.398 1.00 0.00 C ATOM 106 O LYS A 6 48.318 46.615 34.437 1.00 0.00 O ATOM 107 CB LYS A 6 46.590 44.294 34.288 1.00 0.00 C ATOM 108 CG LYS A 6 45.387 43.382 34.115 1.00 0.00 C ATOM 109 CD LYS A 6 45.503 42.279 33.060 1.00 0.00 C ATOM 110 CE LYS A 6 44.328 41.326 33.288 1.00 0.00 C ATOM 111 NZ LYS A 6 44.208 40.425 32.128 1.00 0.00 N ATOM 0 H LYS A 6 44.704 45.097 36.409 1.00 0.00 H new ATOM 0 HA LYS A 6 46.826 44.688 36.361 1.00 0.00 H new ATOM 0 HB2 LYS A 6 46.709 44.881 33.377 1.00 0.00 H new ATOM 0 HB3 LYS A 6 47.480 43.673 34.386 1.00 0.00 H new ATOM 0 HG2 LYS A 6 45.176 42.912 35.076 1.00 0.00 H new ATOM 0 HG3 LYS A 6 44.525 44.001 33.866 1.00 0.00 H new ATOM 0 HD2 LYS A 6 45.470 42.700 32.055 1.00 0.00 H new ATOM 0 HD3 LYS A 6 46.452 41.752 33.154 1.00 0.00 H new ATOM 0 HE2 LYS A 6 44.484 40.748 34.199 1.00 0.00 H new ATOM 0 HE3 LYS A 6 43.406 41.891 33.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 43.411 39.774 32.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 44.042 40.986 31.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 45.086 39.879 32.021 1.00 0.00 H new ATOM 125 N GLY A 7 47.752 47.046 36.520 1.00 0.00 N ATOM 126 CA GLY A 7 48.721 48.114 36.728 1.00 0.00 C ATOM 127 C GLY A 7 48.081 49.489 36.854 1.00 0.00 C ATOM 128 O GLY A 7 48.632 50.463 37.371 1.00 0.00 O ATOM 0 H GLY A 7 47.176 46.877 37.345 1.00 0.00 H new ATOM 0 HA2 GLY A 7 49.295 47.904 37.630 1.00 0.00 H new ATOM 0 HA3 GLY A 7 49.426 48.123 35.896 1.00 0.00 H new ATOM 132 N ARG A 8 46.911 49.642 36.228 1.00 0.00 N ATOM 133 CA ARG A 8 46.258 50.934 36.147 1.00 0.00 C ATOM 134 C ARG A 8 45.113 50.908 37.154 1.00 0.00 C ATOM 135 O ARG A 8 44.532 49.910 37.564 1.00 0.00 O ATOM 136 CB ARG A 8 45.751 51.242 34.743 1.00 0.00 C ATOM 137 CG ARG A 8 46.805 51.318 33.657 1.00 0.00 C ATOM 138 CD ARG A 8 46.406 51.951 32.319 1.00 0.00 C ATOM 139 NE ARG A 8 46.103 53.365 32.503 1.00 0.00 N ATOM 140 CZ ARG A 8 46.175 54.345 31.589 1.00 0.00 C ATOM 141 NH1 ARG A 8 46.626 54.169 30.338 1.00 0.00 N ATOM 142 NH2 ARG A 8 45.817 55.578 31.977 1.00 0.00 N ATOM 0 H ARG A 8 46.404 48.883 35.773 1.00 0.00 H new ATOM 0 HA ARG A 8 46.969 51.727 36.377 1.00 0.00 H new ATOM 0 HB2 ARG A 8 45.026 50.478 34.465 1.00 0.00 H new ATOM 0 HB3 ARG A 8 45.218 52.192 34.771 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.654 51.876 34.052 1.00 0.00 H new ATOM 0 HG3 ARG A 8 47.155 50.305 33.458 1.00 0.00 H new ATOM 0 HD2 ARG A 8 47.215 51.836 31.598 1.00 0.00 H new ATOM 0 HD3 ARG A 8 45.538 51.436 31.909 1.00 0.00 H new ATOM 0 HE ARG A 8 45.801 53.642 33.437 1.00 0.00 H new ATOM 0 HH11 ARG A 8 46.940 53.247 30.034 1.00 0.00 H new ATOM 0 HH12 ARG A 8 46.655 54.957 29.691 1.00 0.00 H new ATOM 0 HH21 ARG A 8 45.505 55.741 32.934 1.00 0.00 H new ATOM 0 HH22 ARG A 8 45.856 56.353 31.315 1.00 0.00 H new ATOM 156 N ARG A 9 44.720 52.127 37.559 1.00 0.00 N ATOM 157 CA ARG A 9 43.578 52.536 38.338 1.00 0.00 C ATOM 158 C ARG A 9 42.965 53.826 37.794 1.00 0.00 C ATOM 159 O ARG A 9 43.703 54.751 37.487 1.00 0.00 O ATOM 160 CB ARG A 9 44.040 52.800 39.766 1.00 0.00 C ATOM 161 CG ARG A 9 43.763 51.479 40.472 1.00 0.00 C ATOM 162 CD ARG A 9 44.053 51.584 41.968 1.00 0.00 C ATOM 163 NE ARG A 9 43.764 50.279 42.566 1.00 0.00 N ATOM 164 CZ ARG A 9 44.599 49.570 43.334 1.00 0.00 C ATOM 165 NH1 ARG A 9 45.755 50.115 43.723 1.00 0.00 N ATOM 166 NH2 ARG A 9 44.331 48.317 43.739 1.00 0.00 N ATOM 0 H ARG A 9 45.280 52.941 37.306 1.00 0.00 H new ATOM 0 HA ARG A 9 42.829 51.745 38.294 1.00 0.00 H new ATOM 0 HB2 ARG A 9 45.097 53.063 39.805 1.00 0.00 H new ATOM 0 HB3 ARG A 9 43.489 53.623 40.222 1.00 0.00 H new ATOM 0 HG2 ARG A 9 42.722 51.193 40.319 1.00 0.00 H new ATOM 0 HG3 ARG A 9 44.378 50.693 40.034 1.00 0.00 H new ATOM 0 HD2 ARG A 9 45.093 51.862 42.138 1.00 0.00 H new ATOM 0 HD3 ARG A 9 43.438 52.359 42.424 1.00 0.00 H new ATOM 0 HE ARG A 9 42.846 49.875 42.381 1.00 0.00 H new ATOM 0 HH11 ARG A 9 45.994 51.064 43.434 1.00 0.00 H new ATOM 0 HH12 ARG A 9 46.398 49.583 44.309 1.00 0.00 H new ATOM 0 HH21 ARG A 9 43.459 47.867 43.461 1.00 0.00 H new ATOM 0 HH22 ARG A 9 45.000 47.816 44.324 1.00 0.00 H new ATOM 180 N ILE A 10 41.645 53.949 38.002 1.00 0.00 N ATOM 181 CA ILE A 10 40.801 55.003 37.480 1.00 0.00 C ATOM 182 C ILE A 10 39.675 55.263 38.467 1.00 0.00 C ATOM 183 O ILE A 10 38.795 54.404 38.575 1.00 0.00 O ATOM 184 CB ILE A 10 40.272 54.667 36.089 1.00 0.00 C ATOM 185 CG1 ILE A 10 39.197 55.640 35.595 1.00 0.00 C ATOM 186 CG2 ILE A 10 39.815 53.230 35.871 1.00 0.00 C ATOM 187 CD1 ILE A 10 39.138 55.706 34.075 1.00 0.00 C ATOM 0 H ILE A 10 41.125 53.278 38.567 1.00 0.00 H new ATOM 0 HA ILE A 10 41.391 55.912 37.365 1.00 0.00 H new ATOM 0 HB ILE A 10 41.167 54.787 35.479 1.00 0.00 H new ATOM 0 HG12 ILE A 10 38.225 55.333 35.982 1.00 0.00 H new ATOM 0 HG13 ILE A 10 39.399 56.635 35.993 1.00 0.00 H new ATOM 0 HG21 ILE A 10 39.461 53.112 34.847 1.00 0.00 H new ATOM 0 HG22 ILE A 10 40.650 52.552 36.046 1.00 0.00 H new ATOM 0 HG23 ILE A 10 39.007 52.996 36.564 1.00 0.00 H new ATOM 0 HD11 ILE A 10 38.362 56.408 33.771 1.00 0.00 H new ATOM 0 HD12 ILE A 10 40.101 56.039 33.688 1.00 0.00 H new ATOM 0 HD13 ILE A 10 38.909 54.718 33.676 1.00 0.00 H new ATOM 199 N ARG A 11 39.469 56.499 38.932 1.00 0.00 N ATOM 200 CA ARG A 11 38.286 56.818 39.708 1.00 0.00 C ATOM 201 C ARG A 11 37.044 56.827 38.843 1.00 0.00 C ATOM 202 O ARG A 11 37.043 57.351 37.723 1.00 0.00 O ATOM 203 CB ARG A 11 38.421 58.163 40.419 1.00 0.00 C ATOM 204 CG ARG A 11 39.211 58.077 41.725 1.00 0.00 C ATOM 205 CD ARG A 11 39.099 59.418 42.440 1.00 0.00 C ATOM 206 NE ARG A 11 39.769 60.461 41.664 1.00 0.00 N ATOM 207 CZ ARG A 11 41.032 60.896 41.735 1.00 0.00 C ATOM 208 NH1 ARG A 11 41.913 60.305 42.549 1.00 0.00 N ATOM 209 NH2 ARG A 11 41.537 61.929 41.038 1.00 0.00 N ATOM 0 H ARG A 11 40.105 57.283 38.782 1.00 0.00 H new ATOM 0 HA ARG A 11 38.188 56.036 40.460 1.00 0.00 H new ATOM 0 HB2 ARG A 11 38.911 58.872 39.752 1.00 0.00 H new ATOM 0 HB3 ARG A 11 37.427 58.557 40.629 1.00 0.00 H new ATOM 0 HG2 ARG A 11 38.819 57.277 42.354 1.00 0.00 H new ATOM 0 HG3 ARG A 11 40.256 57.841 41.522 1.00 0.00 H new ATOM 0 HD2 ARG A 11 38.050 59.677 42.581 1.00 0.00 H new ATOM 0 HD3 ARG A 11 39.546 59.348 43.432 1.00 0.00 H new ATOM 0 HE ARG A 11 39.188 60.925 40.966 1.00 0.00 H new ATOM 0 HH11 ARG A 11 41.625 59.514 43.124 1.00 0.00 H new ATOM 0 HH12 ARG A 11 42.873 60.646 42.595 1.00 0.00 H new ATOM 0 HH21 ARG A 11 40.942 62.448 40.393 1.00 0.00 H new ATOM 0 HH22 ARG A 11 42.515 62.193 41.154 1.00 0.00 H new ATOM 223 N ILE A 12 35.916 56.280 39.291 1.00 0.00 N ATOM 224 CA ILE A 12 34.605 56.373 38.679 1.00 0.00 C ATOM 225 C ILE A 12 33.637 57.043 39.652 1.00 0.00 C ATOM 226 O ILE A 12 32.810 56.337 40.230 1.00 0.00 O ATOM 227 CB ILE A 12 34.113 55.031 38.150 1.00 0.00 C ATOM 228 CG1 ILE A 12 34.293 53.859 39.112 1.00 0.00 C ATOM 229 CG2 ILE A 12 34.654 54.708 36.758 1.00 0.00 C ATOM 230 CD1 ILE A 12 33.300 52.717 38.972 1.00 0.00 C ATOM 0 H ILE A 12 35.899 55.725 40.147 1.00 0.00 H new ATOM 0 HA ILE A 12 34.670 57.003 37.792 1.00 0.00 H new ATOM 0 HB ILE A 12 33.035 55.165 38.060 1.00 0.00 H new ATOM 0 HG12 ILE A 12 35.298 53.458 38.979 1.00 0.00 H new ATOM 0 HG13 ILE A 12 34.235 54.241 40.131 1.00 0.00 H new ATOM 0 HG21 ILE A 12 34.270 53.741 36.434 1.00 0.00 H new ATOM 0 HG22 ILE A 12 34.336 55.479 36.056 1.00 0.00 H new ATOM 0 HG23 ILE A 12 35.743 54.674 36.790 1.00 0.00 H new ATOM 0 HD11 ILE A 12 33.528 51.945 39.707 1.00 0.00 H new ATOM 0 HD12 ILE A 12 32.290 53.091 39.140 1.00 0.00 H new ATOM 0 HD13 ILE A 12 33.369 52.296 37.969 1.00 0.00 H new