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+ -158:sc= 0.183 (180deg=-0.241) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 30.797 53.629 39.893 1.00 0.00 N ATOM 2 CA ARG A 1 31.566 52.417 40.070 1.00 0.00 C ATOM 3 C ARG A 1 33.068 52.603 39.914 1.00 0.00 C ATOM 4 O ARG A 1 33.429 53.421 39.065 1.00 0.00 O ATOM 5 CB ARG A 1 31.215 51.245 39.164 1.00 0.00 C ATOM 6 CG ARG A 1 29.831 50.754 39.586 1.00 0.00 C ATOM 7 CD ARG A 1 29.173 49.700 38.696 1.00 0.00 C ATOM 8 NE ARG A 1 29.245 50.093 37.290 1.00 0.00 N ATOM 9 CZ ARG A 1 29.115 49.314 36.197 1.00 0.00 C ATOM 10 NH1 ARG A 1 28.866 48.000 36.213 1.00 0.00 N ATOM 11 NH2 ARG A 1 29.408 49.826 34.999 1.00 0.00 N ATOM 0 H1 ARG A 1 29.874 53.526 40.362 1.00 0.00 H new ATOM 0 H2 ARG A 1 31.311 54.430 40.311 1.00 0.00 H new ATOM 0 H3 ARG A 1 30.652 53.803 38.878 1.00 0.00 H new ATOM 0 HA ARG A 1 31.285 52.179 41.096 1.00 0.00 H new ATOM 0 HB2 ARG A 1 31.213 51.553 38.118 1.00 0.00 H new ATOM 0 HB3 ARG A 1 31.953 50.448 39.260 1.00 0.00 H new ATOM 0 HG2 ARG A 1 29.908 50.347 40.594 1.00 0.00 H new ATOM 0 HG3 ARG A 1 29.166 51.616 39.640 1.00 0.00 H new ATOM 0 HD2 ARG A 1 29.668 48.739 38.836 1.00 0.00 H new ATOM 0 HD3 ARG A 1 28.131 49.568 38.989 1.00 0.00 H new ATOM 0 HE ARG A 1 29.415 51.083 37.113 1.00 0.00 H new ATOM 0 HH11 ARG A 1 28.759 47.512 37.102 1.00 0.00 H new ATOM 0 HH12 ARG A 1 28.783 47.486 35.336 1.00 0.00 H new ATOM 0 HH21 ARG A 1 29.725 50.792 34.921 1.00 0.00 H new ATOM 0 HH22 ARG A 1 29.315 49.251 34.162 1.00 0.00 H new ATOM 25 N VAL A 2 33.881 51.804 40.621 1.00 0.00 N ATOM 26 CA VAL A 2 35.329 51.876 40.504 1.00 0.00 C ATOM 27 C VAL A 2 35.749 50.430 40.330 1.00 0.00 C ATOM 28 O VAL A 2 35.088 49.516 40.817 1.00 0.00 O ATOM 29 CB VAL A 2 36.049 52.509 41.691 1.00 0.00 C ATOM 30 CG1 VAL A 2 35.958 54.019 41.878 1.00 0.00 C ATOM 31 CG2 VAL A 2 35.726 51.858 43.030 1.00 0.00 C ATOM 0 H VAL A 2 33.550 51.100 41.281 1.00 0.00 H new ATOM 0 HA VAL A 2 35.603 52.531 39.677 1.00 0.00 H new ATOM 0 HB VAL A 2 37.074 52.304 41.383 1.00 0.00 H new ATOM 0 HG11 VAL A 2 36.522 54.311 42.764 1.00 0.00 H new ATOM 0 HG12 VAL A 2 36.373 54.520 41.003 1.00 0.00 H new ATOM 0 HG13 VAL A 2 34.914 54.308 42.001 1.00 0.00 H new ATOM 0 HG21 VAL A 2 36.276 52.364 43.823 1.00 0.00 H new ATOM 0 HG22 VAL A 2 34.656 51.936 43.224 1.00 0.00 H new ATOM 0 HG23 VAL A 2 36.014 50.807 43.002 1.00 0.00 H new ATOM 41 N ARG A 3 36.922 50.263 39.725 1.00 0.00 N ATOM 42 CA ARG A 3 37.642 49.036 39.471 1.00 0.00 C ATOM 43 C ARG A 3 39.137 49.327 39.402 1.00 0.00 C ATOM 44 O ARG A 3 39.530 50.309 38.767 1.00 0.00 O ATOM 45 CB ARG A 3 37.211 48.281 38.212 1.00 0.00 C ATOM 46 CG ARG A 3 35.764 47.814 38.312 1.00 0.00 C ATOM 47 CD ARG A 3 35.521 47.086 36.994 1.00 0.00 C ATOM 48 NE ARG A 3 36.036 45.713 36.914 1.00 0.00 N ATOM 49 CZ ARG A 3 36.132 44.922 35.845 1.00 0.00 C ATOM 50 NH1 ARG A 3 35.863 45.406 34.628 1.00 0.00 N ATOM 51 NH2 ARG A 3 36.585 43.657 35.902 1.00 0.00 N ATOM 0 H ARG A 3 37.436 51.069 39.368 1.00 0.00 H new ATOM 0 HA ARG A 3 37.400 48.378 40.305 1.00 0.00 H new ATOM 0 HB2 ARG A 3 37.327 48.926 37.341 1.00 0.00 H new ATOM 0 HB3 ARG A 3 37.863 47.421 38.061 1.00 0.00 H new ATOM 0 HG2 ARG A 3 35.616 47.154 39.166 1.00 0.00 H new ATOM 0 HG3 ARG A 3 35.081 48.654 38.436 1.00 0.00 H new ATOM 0 HD2 ARG A 3 34.447 47.062 36.807 1.00 0.00 H new ATOM 0 HD3 ARG A 3 35.971 47.669 36.191 1.00 0.00 H new ATOM 0 HE ARG A 3 36.364 45.311 37.793 1.00 0.00 H new ATOM 0 HH11 ARG A 3 35.584 46.381 34.517 1.00 0.00 H new ATOM 0 HH12 ARG A 3 35.937 44.800 33.811 1.00 0.00 H new ATOM 0 HH21 ARG A 3 36.876 43.259 36.795 1.00 0.00 H new ATOM 0 HH22 ARG A 3 36.638 43.095 35.052 1.00 0.00 H new ATOM 65 N THR A 4 40.053 48.560 39.993 1.00 0.00 N ATOM 66 CA THR A 4 41.455 48.590 39.624 1.00 0.00 C ATOM 67 C THR A 4 41.641 48.004 38.226 1.00 0.00 C ATOM 68 O THR A 4 41.340 46.826 38.023 1.00 0.00 O ATOM 69 CB THR A 4 42.352 47.867 40.623 1.00 0.00 C ATOM 70 OG1 THR A 4 42.072 48.224 41.952 1.00 0.00 O ATOM 71 CG2 THR A 4 43.851 47.870 40.344 1.00 0.00 C ATOM 0 H THR A 4 39.836 47.902 40.741 1.00 0.00 H new ATOM 0 HA THR A 4 41.761 49.636 39.631 1.00 0.00 H new ATOM 0 HB THR A 4 42.073 46.825 40.468 1.00 0.00 H new ATOM 0 HG1 THR A 4 42.670 47.735 42.555 1.00 0.00 H new ATOM 0 HG21 THR A 4 44.369 47.322 41.131 1.00 0.00 H new ATOM 0 HG22 THR A 4 44.043 47.393 39.383 1.00 0.00 H new ATOM 0 HG23 THR A 4 44.214 48.897 40.318 1.00 0.00 H new ATOM 79 N ARG A 5 42.107 48.741 37.227 1.00 0.00 N ATOM 80 CA ARG A 5 42.422 48.385 35.851 1.00 0.00 C ATOM 81 C ARG A 5 43.882 48.662 35.564 1.00 0.00 C ATOM 82 O ARG A 5 44.221 49.828 35.731 1.00 0.00 O ATOM 83 CB ARG A 5 41.416 49.005 34.888 1.00 0.00 C ATOM 84 CG ARG A 5 41.593 48.459 33.475 1.00 0.00 C ATOM 85 CD ARG A 5 40.404 48.899 32.616 1.00 0.00 C ATOM 86 NE ARG A 5 40.558 48.350 31.270 1.00 0.00 N ATOM 87 CZ ARG A 5 40.039 48.706 30.089 1.00 0.00 C ATOM 88 NH1 ARG A 5 39.299 49.805 29.895 1.00 0.00 N ATOM 89 NH2 ARG A 5 40.125 47.864 29.040 1.00 0.00 N ATOM 0 H ARG A 5 42.297 49.731 37.385 1.00 0.00 H new ATOM 0 HA ARG A 5 42.308 47.313 35.692 1.00 0.00 H new ATOM 0 HB2 ARG A 5 40.403 48.800 35.235 1.00 0.00 H new ATOM 0 HB3 ARG A 5 41.537 50.088 34.880 1.00 0.00 H new ATOM 0 HG2 ARG A 5 42.525 48.826 33.044 1.00 0.00 H new ATOM 0 HG3 ARG A 5 41.659 47.371 33.498 1.00 0.00 H new ATOM 0 HD2 ARG A 5 39.471 48.552 33.059 1.00 0.00 H new ATOM 0 HD3 ARG A 5 40.352 49.987 32.575 1.00 0.00 H new ATOM 0 HE ARG A 5 41.179 47.542 31.222 1.00 0.00 H new ATOM 0 HH11 ARG A 5 39.100 50.431 30.676 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.934 50.017 28.966 1.00 0.00 H new ATOM 0 HH21 ARG A 5 40.584 46.960 29.148 1.00 0.00 H new ATOM 0 HH22 ARG A 5 39.731 48.131 28.138 1.00 0.00 H new ATOM 103 N LYS A 6 44.621 47.714 34.981 1.00 0.00 N ATOM 104 CA LYS A 6 46.020 47.792 34.594 1.00 0.00 C ATOM 105 C LYS A 6 46.999 48.316 35.639 1.00 0.00 C ATOM 106 O LYS A 6 48.080 48.833 35.400 1.00 0.00 O ATOM 107 CB LYS A 6 46.195 48.494 33.252 1.00 0.00 C ATOM 108 CG LYS A 6 45.608 47.829 32.016 1.00 0.00 C ATOM 109 CD LYS A 6 46.462 46.652 31.565 1.00 0.00 C ATOM 110 CE LYS A 6 45.924 46.114 30.237 1.00 0.00 C ATOM 111 NZ LYS A 6 46.825 45.119 29.624 1.00 0.00 N ATOM 0 H LYS A 6 44.219 46.805 34.753 1.00 0.00 H new ATOM 0 HA LYS A 6 46.307 46.745 34.494 1.00 0.00 H new ATOM 0 HB2 LYS A 6 45.757 49.489 33.336 1.00 0.00 H new ATOM 0 HB3 LYS A 6 47.263 48.629 33.083 1.00 0.00 H new ATOM 0 HG2 LYS A 6 44.596 47.486 32.231 1.00 0.00 H new ATOM 0 HG3 LYS A 6 45.533 48.558 31.209 1.00 0.00 H new ATOM 0 HD2 LYS A 6 47.500 46.964 31.450 1.00 0.00 H new ATOM 0 HD3 LYS A 6 46.447 45.867 32.321 1.00 0.00 H new ATOM 0 HE2 LYS A 6 44.946 45.661 30.401 1.00 0.00 H new ATOM 0 HE3 LYS A 6 45.779 46.943 29.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 46.416 44.786 28.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 47.751 45.556 29.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 46.944 44.313 30.271 1.00 0.00 H new ATOM 125 N GLY A 7 46.569 48.280 36.896 1.00 0.00 N ATOM 126 CA GLY A 7 47.283 48.804 38.039 1.00 0.00 C ATOM 127 C GLY A 7 46.877 50.170 38.575 1.00 0.00 C ATOM 128 O GLY A 7 47.171 50.431 39.745 1.00 0.00 O ATOM 0 H GLY A 7 45.673 47.865 37.150 1.00 0.00 H new ATOM 0 HA2 GLY A 7 47.185 48.084 38.852 1.00 0.00 H new ATOM 0 HA3 GLY A 7 48.341 48.849 37.779 1.00 0.00 H new ATOM 132 N ARG A 8 46.014 50.963 37.939 1.00 0.00 N ATOM 133 CA ARG A 8 45.375 52.119 38.530 1.00 0.00 C ATOM 134 C ARG A 8 43.883 51.987 38.809 1.00 0.00 C ATOM 135 O ARG A 8 43.271 51.211 38.080 1.00 0.00 O ATOM 136 CB ARG A 8 45.582 53.345 37.641 1.00 0.00 C ATOM 137 CG ARG A 8 45.086 53.115 36.224 1.00 0.00 C ATOM 138 CD ARG A 8 45.442 54.339 35.380 1.00 0.00 C ATOM 139 NE ARG A 8 44.597 54.496 34.198 1.00 0.00 N ATOM 140 CZ ARG A 8 44.195 53.578 33.311 1.00 0.00 C ATOM 141 NH1 ARG A 8 44.606 52.308 33.335 1.00 0.00 N ATOM 142 NH2 ARG A 8 43.284 53.847 32.358 1.00 0.00 N ATOM 0 H ARG A 8 45.738 50.806 36.970 1.00 0.00 H new ATOM 0 HA ARG A 8 45.859 52.219 39.501 1.00 0.00 H new ATOM 0 HB2 ARG A 8 45.059 54.198 38.073 1.00 0.00 H new ATOM 0 HB3 ARG A 8 46.642 53.600 37.617 1.00 0.00 H new ATOM 0 HG2 ARG A 8 45.543 52.219 35.804 1.00 0.00 H new ATOM 0 HG3 ARG A 8 44.008 52.954 36.222 1.00 0.00 H new ATOM 0 HD2 ARG A 8 45.359 55.233 35.998 1.00 0.00 H new ATOM 0 HD3 ARG A 8 46.483 54.264 35.066 1.00 0.00 H new ATOM 0 HE ARG A 8 44.265 55.444 34.023 1.00 0.00 H new ATOM 0 HH11 ARG A 8 45.258 51.997 34.055 1.00 0.00 H new ATOM 0 HH12 ARG A 8 44.268 51.649 32.634 1.00 0.00 H new ATOM 0 HH21 ARG A 8 42.874 54.779 32.293 1.00 0.00 H new ATOM 0 HH22 ARG A 8 43.004 53.119 31.700 1.00 0.00 H new ATOM 156 N ARG A 9 43.258 52.667 39.776 1.00 0.00 N ATOM 157 CA ARG A 9 41.820 52.713 39.892 1.00 0.00 C ATOM 158 C ARG A 9 41.188 53.525 38.758 1.00 0.00 C ATOM 159 O ARG A 9 41.486 54.686 38.512 1.00 0.00 O ATOM 160 CB ARG A 9 41.462 53.319 41.245 1.00 0.00 C ATOM 161 CG ARG A 9 40.051 53.900 41.370 1.00 0.00 C ATOM 162 CD ARG A 9 39.680 54.687 42.624 1.00 0.00 C ATOM 163 NE ARG A 9 39.213 53.725 43.629 1.00 0.00 N ATOM 164 CZ ARG A 9 38.663 54.132 44.782 1.00 0.00 C ATOM 165 NH1 ARG A 9 38.540 55.433 45.082 1.00 0.00 N ATOM 166 NH2 ARG A 9 38.341 53.273 45.755 1.00 0.00 N ATOM 0 H ARG A 9 43.748 53.198 40.496 1.00 0.00 H new ATOM 0 HA ARG A 9 41.425 51.700 39.817 1.00 0.00 H new ATOM 0 HB2 ARG A 9 41.586 52.551 42.009 1.00 0.00 H new ATOM 0 HB3 ARG A 9 42.179 54.109 41.468 1.00 0.00 H new ATOM 0 HG2 ARG A 9 39.887 54.553 40.512 1.00 0.00 H new ATOM 0 HG3 ARG A 9 39.346 53.073 41.281 1.00 0.00 H new ATOM 0 HD2 ARG A 9 40.541 55.242 42.996 1.00 0.00 H new ATOM 0 HD3 ARG A 9 38.902 55.417 42.402 1.00 0.00 H new ATOM 0 HE ARG A 9 39.309 52.726 43.447 1.00 0.00 H new ATOM 0 HH11 ARG A 9 38.869 56.141 44.426 1.00 0.00 H new ATOM 0 HH12 ARG A 9 38.117 55.715 45.967 1.00 0.00 H new ATOM 0 HH21 ARG A 9 38.513 52.275 45.632 1.00 0.00 H new ATOM 0 HH22 ARG A 9 37.924 53.616 46.620 1.00 0.00 H new ATOM 180 N ILE A 10 40.170 52.946 38.121 1.00 0.00 N ATOM 181 CA ILE A 10 39.372 53.669 37.145 1.00 0.00 C ATOM 182 C ILE A 10 38.010 53.968 37.751 1.00 0.00 C ATOM 183 O ILE A 10 37.667 53.301 38.727 1.00 0.00 O ATOM 184 CB ILE A 10 39.325 52.851 35.858 1.00 0.00 C ATOM 185 CG1 ILE A 10 38.685 51.476 36.017 1.00 0.00 C ATOM 186 CG2 ILE A 10 40.718 52.802 35.236 1.00 0.00 C ATOM 187 CD1 ILE A 10 37.922 51.066 34.760 1.00 0.00 C ATOM 0 H ILE A 10 39.883 51.978 38.267 1.00 0.00 H new ATOM 0 HA ILE A 10 39.807 54.634 36.884 1.00 0.00 H new ATOM 0 HB ILE A 10 38.654 53.360 35.166 1.00 0.00 H new ATOM 0 HG12 ILE A 10 39.457 50.737 36.233 1.00 0.00 H new ATOM 0 HG13 ILE A 10 38.006 51.486 36.869 1.00 0.00 H new ATOM 0 HG21 ILE A 10 40.685 52.218 34.316 1.00 0.00 H new ATOM 0 HG22 ILE A 10 41.052 53.815 35.011 1.00 0.00 H new ATOM 0 HG23 ILE A 10 41.413 52.338 35.936 1.00 0.00 H new ATOM 0 HD11 ILE A 10 37.479 50.081 34.908 1.00 0.00 H new ATOM 0 HD12 ILE A 10 37.134 51.792 34.560 1.00 0.00 H new ATOM 0 HD13 ILE A 10 38.608 51.031 33.913 1.00 0.00 H new ATOM 199 N ARG A 11 37.211 54.831 37.123 1.00 0.00 N ATOM 200 CA ARG A 11 35.873 55.123 37.592 1.00 0.00 C ATOM 201 C ARG A 11 35.000 55.432 36.390 1.00 0.00 C ATOM 202 O ARG A 11 35.384 55.937 35.341 1.00 0.00 O ATOM 203 CB ARG A 11 35.850 56.281 38.587 1.00 0.00 C ATOM 204 CG ARG A 11 34.461 56.528 39.166 1.00 0.00 C ATOM 205 CD ARG A 11 34.539 57.210 40.531 1.00 0.00 C ATOM 206 NE ARG A 11 33.234 57.723 40.978 1.00 0.00 N ATOM 207 CZ ARG A 11 32.796 57.830 42.233 1.00 0.00 C ATOM 208 NH1 ARG A 11 33.635 57.762 43.278 1.00 0.00 N ATOM 209 NH2 ARG A 11 31.520 58.201 42.390 1.00 0.00 N ATOM 0 H ARG A 11 37.479 55.340 36.281 1.00 0.00 H new ATOM 0 HA ARG A 11 35.490 54.252 38.124 1.00 0.00 H new ATOM 0 HB2 ARG A 11 36.546 56.072 39.399 1.00 0.00 H new ATOM 0 HB3 ARG A 11 36.200 57.187 38.093 1.00 0.00 H new ATOM 0 HG2 ARG A 11 33.884 57.148 38.480 1.00 0.00 H new ATOM 0 HG3 ARG A 11 33.931 55.580 39.261 1.00 0.00 H new ATOM 0 HD2 ARG A 11 34.919 56.501 41.267 1.00 0.00 H new ATOM 0 HD3 ARG A 11 35.252 58.033 40.483 1.00 0.00 H new ATOM 0 HE ARG A 11 32.593 58.031 40.247 1.00 0.00 H new ATOM 0 HH11 ARG A 11 34.634 57.625 43.122 1.00 0.00 H new ATOM 0 HH12 ARG A 11 33.274 57.847 44.228 1.00 0.00 H new ATOM 0 HH21 ARG A 11 30.938 58.385 41.573 1.00 0.00 H new ATOM 0 HH22 ARG A 11 31.129 58.300 43.327 1.00 0.00 H new ATOM 223 N ILE A 12 33.804 54.863 36.565 1.00 0.00 N ATOM 224 CA ILE A 12 32.728 54.609 35.616 1.00 0.00 C ATOM 225 C ILE A 12 31.385 55.023 36.189 1.00 0.00 C ATOM 226 O ILE A 12 30.695 54.197 36.780 1.00 0.00 O ATOM 227 CB ILE A 12 32.833 53.224 34.983 1.00 0.00 C ATOM 228 CG1 ILE A 12 32.481 52.036 35.872 1.00 0.00 C ATOM 229 CG2 ILE A 12 34.185 53.038 34.309 1.00 0.00 C ATOM 230 CD1 ILE A 12 33.073 50.675 35.498 1.00 0.00 C ATOM 0 H ILE A 12 33.540 54.530 37.492 1.00 0.00 H new ATOM 0 HA ILE A 12 32.838 55.259 34.748 1.00 0.00 H new ATOM 0 HB ILE A 12 32.040 53.216 34.235 1.00 0.00 H new ATOM 0 HG12 ILE A 12 32.795 52.272 36.889 1.00 0.00 H new ATOM 0 HG13 ILE A 12 31.396 51.938 35.888 1.00 0.00 H new ATOM 0 HG21 ILE A 12 34.237 52.044 33.865 1.00 0.00 H new ATOM 0 HG22 ILE A 12 34.310 53.790 33.530 1.00 0.00 H new ATOM 0 HG23 ILE A 12 34.978 53.147 35.049 1.00 0.00 H new ATOM 0 HD11 ILE A 12 32.740 49.924 36.215 1.00 0.00 H new ATOM 0 HD12 ILE A 12 32.740 50.396 34.498 1.00 0.00 H new ATOM 0 HD13 ILE A 12 34.161 50.735 35.514 1.00 0.00 H new