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+ -170:sc=-0.00138 (180deg=-0.146) 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 45.378 59.130 47.537 1.00 0.00 N ATOM 2 CA ARG A 1 45.787 57.743 47.432 1.00 0.00 C ATOM 3 C ARG A 1 46.010 57.184 46.039 1.00 0.00 C ATOM 4 O ARG A 1 46.078 57.989 45.116 1.00 0.00 O ATOM 5 CB ARG A 1 44.649 56.980 48.113 1.00 0.00 C ATOM 6 CG ARG A 1 44.035 57.364 49.456 1.00 0.00 C ATOM 7 CD ARG A 1 42.842 56.464 49.767 1.00 0.00 C ATOM 8 NE ARG A 1 42.326 56.886 51.070 1.00 0.00 N ATOM 9 CZ ARG A 1 41.404 57.841 51.221 1.00 0.00 C ATOM 10 NH1 ARG A 1 41.008 58.656 50.236 1.00 0.00 N ATOM 11 NH2 ARG A 1 40.747 57.902 52.401 1.00 0.00 N ATOM 0 H1 ARG A 1 45.425 59.431 48.531 1.00 0.00 H new ATOM 0 H2 ARG A 1 46.012 59.723 46.965 1.00 0.00 H new ATOM 0 H3 ARG A 1 44.403 59.232 47.190 1.00 0.00 H new ATOM 0 HA ARG A 1 46.775 57.642 47.882 1.00 0.00 H new ATOM 0 HB2 ARG A 1 43.826 56.963 47.398 1.00 0.00 H new ATOM 0 HB3 ARG A 1 44.997 55.953 48.222 1.00 0.00 H new ATOM 0 HG2 ARG A 1 44.782 57.275 50.244 1.00 0.00 H new ATOM 0 HG3 ARG A 1 43.717 58.406 49.434 1.00 0.00 H new ATOM 0 HD2 ARG A 1 42.075 56.558 48.998 1.00 0.00 H new ATOM 0 HD3 ARG A 1 43.143 55.417 49.791 1.00 0.00 H new ATOM 0 HE ARG A 1 42.689 56.427 51.906 1.00 0.00 H new ATOM 0 HH11 ARG A 1 41.416 58.567 49.305 1.00 0.00 H new ATOM 0 HH12 ARG A 1 40.298 59.366 50.416 1.00 0.00 H new ATOM 0 HH21 ARG A 1 40.962 57.232 53.140 1.00 0.00 H new ATOM 0 HH22 ARG A 1 40.036 58.618 52.553 1.00 0.00 H new ATOM 25 N VAL A 2 46.146 55.862 45.895 1.00 0.00 N ATOM 26 CA VAL A 2 46.494 55.133 44.685 1.00 0.00 C ATOM 27 C VAL A 2 45.637 53.901 44.463 1.00 0.00 C ATOM 28 O VAL A 2 44.922 53.533 45.388 1.00 0.00 O ATOM 29 CB VAL A 2 47.959 54.747 44.603 1.00 0.00 C ATOM 30 CG1 VAL A 2 48.984 55.877 44.480 1.00 0.00 C ATOM 31 CG2 VAL A 2 48.463 53.910 45.772 1.00 0.00 C ATOM 0 H VAL A 2 46.004 55.232 46.685 1.00 0.00 H new ATOM 0 HA VAL A 2 46.290 55.847 43.887 1.00 0.00 H new ATOM 0 HB VAL A 2 47.915 54.188 43.668 1.00 0.00 H new ATOM 0 HG11 VAL A 2 49.988 55.454 44.431 1.00 0.00 H new ATOM 0 HG12 VAL A 2 48.787 56.450 43.574 1.00 0.00 H new ATOM 0 HG13 VAL A 2 48.908 56.533 45.347 1.00 0.00 H new ATOM 0 HG21 VAL A 2 49.519 53.682 45.628 1.00 0.00 H new ATOM 0 HG22 VAL A 2 48.336 54.467 46.700 1.00 0.00 H new ATOM 0 HG23 VAL A 2 47.895 52.981 45.826 1.00 0.00 H new ATOM 41 N ARG A 3 45.574 53.296 43.273 1.00 0.00 N ATOM 42 CA ARG A 3 44.636 52.253 42.910 1.00 0.00 C ATOM 43 C ARG A 3 45.256 51.573 41.694 1.00 0.00 C ATOM 44 O ARG A 3 45.921 52.214 40.875 1.00 0.00 O ATOM 45 CB ARG A 3 43.244 52.760 42.578 1.00 0.00 C ATOM 46 CG ARG A 3 42.215 51.751 42.065 1.00 0.00 C ATOM 47 CD ARG A 3 40.890 52.450 41.756 1.00 0.00 C ATOM 48 NE ARG A 3 39.881 51.515 41.250 1.00 0.00 N ATOM 49 CZ ARG A 3 39.513 51.291 39.980 1.00 0.00 C ATOM 50 NH1 ARG A 3 39.797 52.057 38.915 1.00 0.00 N ATOM 51 NH2 ARG A 3 38.884 50.177 39.594 1.00 0.00 N ATOM 0 H ARG A 3 46.207 53.537 42.510 1.00 0.00 H new ATOM 0 HA ARG A 3 44.485 51.582 43.755 1.00 0.00 H new ATOM 0 HB2 ARG A 3 42.836 53.226 43.475 1.00 0.00 H new ATOM 0 HB3 ARG A 3 43.345 53.545 41.828 1.00 0.00 H new ATOM 0 HG2 ARG A 3 42.593 51.261 41.168 1.00 0.00 H new ATOM 0 HG3 ARG A 3 42.057 50.972 42.811 1.00 0.00 H new ATOM 0 HD2 ARG A 3 40.516 52.933 42.659 1.00 0.00 H new ATOM 0 HD3 ARG A 3 41.058 53.236 41.020 1.00 0.00 H new ATOM 0 HE ARG A 3 39.395 50.962 41.956 1.00 0.00 H new ATOM 0 HH11 ARG A 3 40.347 52.908 39.031 1.00 0.00 H new ATOM 0 HH12 ARG A 3 39.463 51.788 37.990 1.00 0.00 H new ATOM 0 HH21 ARG A 3 38.664 49.453 40.278 1.00 0.00 H new ATOM 0 HH22 ARG A 3 38.624 50.051 38.616 1.00 0.00 H new ATOM 65 N THR A 4 45.153 50.251 41.573 1.00 0.00 N ATOM 66 CA THR A 4 45.482 49.507 40.383 1.00 0.00 C ATOM 67 C THR A 4 44.247 49.419 39.497 1.00 0.00 C ATOM 68 O THR A 4 43.146 49.066 39.920 1.00 0.00 O ATOM 69 CB THR A 4 46.122 48.130 40.579 1.00 0.00 C ATOM 70 OG1 THR A 4 46.900 48.113 41.754 1.00 0.00 O ATOM 71 CG2 THR A 4 47.023 47.724 39.417 1.00 0.00 C ATOM 0 H THR A 4 44.825 49.657 42.335 1.00 0.00 H new ATOM 0 HA THR A 4 46.281 50.074 39.905 1.00 0.00 H new ATOM 0 HB THR A 4 45.296 47.422 40.643 1.00 0.00 H new ATOM 0 HG1 THR A 4 47.302 47.226 41.868 1.00 0.00 H new ATOM 0 HG21 THR A 4 47.448 46.740 39.613 1.00 0.00 H new ATOM 0 HG22 THR A 4 46.438 47.690 38.498 1.00 0.00 H new ATOM 0 HG23 THR A 4 47.827 48.452 39.309 1.00 0.00 H new ATOM 79 N ARG A 5 44.427 49.746 38.216 1.00 0.00 N ATOM 80 CA ARG A 5 43.389 49.798 37.205 1.00 0.00 C ATOM 81 C ARG A 5 44.015 49.477 35.853 1.00 0.00 C ATOM 82 O ARG A 5 45.007 50.118 35.506 1.00 0.00 O ATOM 83 CB ARG A 5 42.859 51.223 37.211 1.00 0.00 C ATOM 84 CG ARG A 5 41.869 51.433 36.077 1.00 0.00 C ATOM 85 CD ARG A 5 41.575 52.932 36.009 1.00 0.00 C ATOM 86 NE ARG A 5 40.822 53.348 34.828 1.00 0.00 N ATOM 87 CZ ARG A 5 41.336 53.985 33.761 1.00 0.00 C ATOM 88 NH1 ARG A 5 42.667 54.065 33.661 1.00 0.00 N ATOM 89 NH2 ARG A 5 40.555 54.481 32.807 1.00 0.00 N ATOM 0 H ARG A 5 45.345 49.992 37.846 1.00 0.00 H new ATOM 0 HA ARG A 5 42.587 49.086 37.397 1.00 0.00 H new ATOM 0 HB2 ARG A 5 42.376 51.433 38.165 1.00 0.00 H new ATOM 0 HB3 ARG A 5 43.687 51.925 37.112 1.00 0.00 H new ATOM 0 HG2 ARG A 5 42.283 51.079 35.133 1.00 0.00 H new ATOM 0 HG3 ARG A 5 40.954 50.869 36.255 1.00 0.00 H new ATOM 0 HD2 ARG A 5 41.018 53.221 36.900 1.00 0.00 H new ATOM 0 HD3 ARG A 5 42.519 53.476 36.033 1.00 0.00 H new ATOM 0 HE ARG A 5 39.824 53.138 34.811 1.00 0.00 H new ATOM 0 HH11 ARG A 5 43.258 53.650 34.381 1.00 0.00 H new ATOM 0 HH12 ARG A 5 43.091 54.541 32.865 1.00 0.00 H new ATOM 0 HH21 ARG A 5 39.542 54.383 32.875 1.00 0.00 H new ATOM 0 HH22 ARG A 5 40.969 54.960 32.007 1.00 0.00 H new ATOM 103 N LYS A 6 43.482 48.550 35.063 1.00 0.00 N ATOM 104 CA LYS A 6 43.864 48.338 33.680 1.00 0.00 C ATOM 105 C LYS A 6 45.313 47.922 33.460 1.00 0.00 C ATOM 106 O LYS A 6 45.977 48.401 32.545 1.00 0.00 O ATOM 107 CB LYS A 6 43.294 49.353 32.702 1.00 0.00 C ATOM 108 CG LYS A 6 41.785 49.126 32.798 1.00 0.00 C ATOM 109 CD LYS A 6 41.024 49.887 31.725 1.00 0.00 C ATOM 110 CE LYS A 6 39.567 49.448 31.569 1.00 0.00 C ATOM 111 NZ LYS A 6 38.986 50.235 30.467 1.00 0.00 N ATOM 0 H LYS A 6 42.753 47.911 35.380 1.00 0.00 H new ATOM 0 HA LYS A 6 43.336 47.426 33.400 1.00 0.00 H new ATOM 0 HB2 LYS A 6 43.566 50.372 32.976 1.00 0.00 H new ATOM 0 HB3 LYS A 6 43.662 49.187 31.690 1.00 0.00 H new ATOM 0 HG2 LYS A 6 41.572 48.061 32.706 1.00 0.00 H new ATOM 0 HG3 LYS A 6 41.434 49.438 33.782 1.00 0.00 H new ATOM 0 HD2 LYS A 6 41.049 50.951 31.961 1.00 0.00 H new ATOM 0 HD3 LYS A 6 41.536 49.760 30.771 1.00 0.00 H new ATOM 0 HE2 LYS A 6 39.509 48.382 31.352 1.00 0.00 H new ATOM 0 HE3 LYS A 6 39.014 49.616 32.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 37.992 49.962 30.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 39.039 51.248 30.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 39.517 50.052 29.592 1.00 0.00 H new ATOM 125 N GLY A 7 45.857 47.250 34.478 1.00 0.00 N ATOM 126 CA GLY A 7 47.238 46.799 34.524 1.00 0.00 C ATOM 127 C GLY A 7 48.219 47.693 35.259 1.00 0.00 C ATOM 128 O GLY A 7 49.303 47.177 35.539 1.00 0.00 O ATOM 0 H GLY A 7 45.328 47.001 35.314 1.00 0.00 H new ATOM 0 HA2 GLY A 7 47.260 45.814 34.990 1.00 0.00 H new ATOM 0 HA3 GLY A 7 47.591 46.675 33.500 1.00 0.00 H new ATOM 132 N ARG A 8 47.888 48.953 35.568 1.00 0.00 N ATOM 133 CA ARG A 8 48.872 49.846 36.150 1.00 0.00 C ATOM 134 C ARG A 8 48.410 50.675 37.341 1.00 0.00 C ATOM 135 O ARG A 8 47.194 50.799 37.487 1.00 0.00 O ATOM 136 CB ARG A 8 49.584 50.677 35.086 1.00 0.00 C ATOM 137 CG ARG A 8 48.727 51.672 34.320 1.00 0.00 C ATOM 138 CD ARG A 8 47.634 51.095 33.415 1.00 0.00 C ATOM 139 NE ARG A 8 47.089 52.134 32.549 1.00 0.00 N ATOM 140 CZ ARG A 8 46.669 52.017 31.283 1.00 0.00 C ATOM 141 NH1 ARG A 8 46.325 50.831 30.758 1.00 0.00 N ATOM 142 NH2 ARG A 8 46.669 53.146 30.557 1.00 0.00 N ATOM 0 H ARG A 8 46.964 49.362 35.425 1.00 0.00 H new ATOM 0 HA ARG A 8 49.603 49.174 36.599 1.00 0.00 H new ATOM 0 HB2 ARG A 8 50.396 51.224 35.566 1.00 0.00 H new ATOM 0 HB3 ARG A 8 50.040 49.995 34.368 1.00 0.00 H new ATOM 0 HG2 ARG A 8 48.253 52.337 35.042 1.00 0.00 H new ATOM 0 HG3 ARG A 8 49.387 52.285 33.706 1.00 0.00 H new ATOM 0 HD2 ARG A 8 48.044 50.286 32.810 1.00 0.00 H new ATOM 0 HD3 ARG A 8 46.838 50.666 34.024 1.00 0.00 H new ATOM 0 HE ARG A 8 47.019 53.066 32.959 1.00 0.00 H new ATOM 0 HH11 ARG A 8 46.380 49.986 31.327 1.00 0.00 H new ATOM 0 HH12 ARG A 8 46.009 50.774 29.790 1.00 0.00 H new ATOM 0 HH21 ARG A 8 46.977 54.023 30.977 1.00 0.00 H new ATOM 0 HH22 ARG A 8 46.361 53.127 29.585 1.00 0.00 H new ATOM 156 N ARG A 9 49.300 51.226 38.160 1.00 0.00 N ATOM 157 CA ARG A 9 48.901 52.099 39.257 1.00 0.00 C ATOM 158 C ARG A 9 48.503 53.504 38.839 1.00 0.00 C ATOM 159 O ARG A 9 49.250 54.118 38.082 1.00 0.00 O ATOM 160 CB ARG A 9 49.969 52.093 40.339 1.00 0.00 C ATOM 161 CG ARG A 9 49.544 52.908 41.562 1.00 0.00 C ATOM 162 CD ARG A 9 50.550 52.818 42.700 1.00 0.00 C ATOM 163 NE ARG A 9 50.541 51.513 43.367 1.00 0.00 N ATOM 164 CZ ARG A 9 50.977 51.197 44.592 1.00 0.00 C ATOM 165 NH1 ARG A 9 52.008 51.863 45.125 1.00 0.00 N ATOM 166 NH2 ARG A 9 50.602 50.149 45.336 1.00 0.00 N ATOM 0 H ARG A 9 50.307 51.082 38.084 1.00 0.00 H new ATOM 0 HA ARG A 9 47.980 51.683 39.665 1.00 0.00 H new ATOM 0 HB2 ARG A 9 50.175 51.066 40.640 1.00 0.00 H new ATOM 0 HB3 ARG A 9 50.897 52.499 39.936 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.419 53.952 41.274 1.00 0.00 H new ATOM 0 HG3 ARG A 9 48.573 52.555 41.911 1.00 0.00 H new ATOM 0 HD2 ARG A 9 51.549 53.015 42.311 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.334 53.596 43.432 1.00 0.00 H new ATOM 0 HE ARG A 9 50.150 50.743 42.825 1.00 0.00 H new ATOM 0 HH11 ARG A 9 52.460 52.610 44.598 1.00 0.00 H new ATOM 0 HH12 ARG A 9 52.342 51.624 46.059 1.00 0.00 H new ATOM 0 HH21 ARG A 9 49.912 49.489 44.977 1.00 0.00 H new ATOM 0 HH22 ARG A 9 51.006 50.010 46.262 1.00 0.00 H new ATOM 180 N ILE A 10 47.388 54.060 39.334 1.00 0.00 N ATOM 181 CA ILE A 10 46.939 55.420 39.106 1.00 0.00 C ATOM 182 C ILE A 10 46.766 56.137 40.437 1.00 0.00 C ATOM 183 O ILE A 10 46.475 55.506 41.455 1.00 0.00 O ATOM 184 CB ILE A 10 45.729 55.414 38.181 1.00 0.00 C ATOM 185 CG1 ILE A 10 45.464 56.854 37.760 1.00 0.00 C ATOM 186 CG2 ILE A 10 44.479 54.787 38.784 1.00 0.00 C ATOM 187 CD1 ILE A 10 44.605 56.973 36.501 1.00 0.00 C ATOM 0 H ILE A 10 46.750 53.537 39.934 1.00 0.00 H new ATOM 0 HA ILE A 10 47.687 56.008 38.575 1.00 0.00 H new ATOM 0 HB ILE A 10 45.965 54.781 37.325 1.00 0.00 H new ATOM 0 HG12 ILE A 10 44.970 57.378 38.578 1.00 0.00 H new ATOM 0 HG13 ILE A 10 46.417 57.355 37.589 1.00 0.00 H new ATOM 0 HG21 ILE A 10 43.667 54.825 38.058 1.00 0.00 H new ATOM 0 HG22 ILE A 10 44.683 53.749 39.047 1.00 0.00 H new ATOM 0 HG23 ILE A 10 44.191 55.338 39.679 1.00 0.00 H new ATOM 0 HD11 ILE A 10 44.457 58.026 36.260 1.00 0.00 H new ATOM 0 HD12 ILE A 10 45.107 56.477 35.670 1.00 0.00 H new ATOM 0 HD13 ILE A 10 43.638 56.501 36.674 1.00 0.00 H new ATOM 199 N ARG A 11 47.101 57.433 40.451 1.00 0.00 N ATOM 200 CA ARG A 11 46.747 58.298 41.559 1.00 0.00 C ATOM 201 C ARG A 11 45.326 58.850 41.514 1.00 0.00 C ATOM 202 O ARG A 11 44.765 59.134 40.463 1.00 0.00 O ATOM 203 CB ARG A 11 47.906 59.217 41.946 1.00 0.00 C ATOM 204 CG ARG A 11 47.568 60.421 42.826 1.00 0.00 C ATOM 205 CD ARG A 11 48.842 61.163 43.219 1.00 0.00 C ATOM 206 NE ARG A 11 49.547 60.452 44.283 1.00 0.00 N ATOM 207 CZ ARG A 11 49.475 60.641 45.610 1.00 0.00 C ATOM 208 NH1 ARG A 11 48.626 61.343 46.366 1.00 0.00 N ATOM 209 NH2 ARG A 11 50.457 60.110 46.364 1.00 0.00 N ATOM 0 H ARG A 11 47.617 57.896 39.703 1.00 0.00 H new ATOM 0 HA ARG A 11 46.630 57.690 42.456 1.00 0.00 H new ATOM 0 HB2 ARG A 11 48.656 58.618 42.463 1.00 0.00 H new ATOM 0 HB3 ARG A 11 48.368 59.585 41.030 1.00 0.00 H new ATOM 0 HG2 ARG A 11 46.897 61.094 42.292 1.00 0.00 H new ATOM 0 HG3 ARG A 11 47.041 60.090 43.721 1.00 0.00 H new ATOM 0 HD2 ARG A 11 49.492 61.265 42.350 1.00 0.00 H new ATOM 0 HD3 ARG A 11 48.594 62.171 43.551 1.00 0.00 H new ATOM 0 HE ARG A 11 50.179 59.712 43.976 1.00 0.00 H new ATOM 0 HH11 ARG A 11 47.862 61.860 45.930 1.00 0.00 H new ATOM 0 HH12 ARG A 11 48.741 61.362 47.379 1.00 0.00 H new ATOM 0 HH21 ARG A 11 51.215 59.589 45.922 1.00 0.00 H new ATOM 0 HH22 ARG A 11 50.443 60.229 47.377 1.00 0.00 H new ATOM 223 N ILE A 12 44.793 58.933 42.729 1.00 0.00 N ATOM 224 CA ILE A 12 43.422 59.262 43.074 1.00 0.00 C ATOM 225 C ILE A 12 43.292 60.219 44.254 1.00 0.00 C ATOM 226 O ILE A 12 43.093 59.747 45.358 1.00 0.00 O ATOM 227 CB ILE A 12 42.568 58.003 43.158 1.00 0.00 C ATOM 228 CG1 ILE A 12 43.189 56.882 43.992 1.00 0.00 C ATOM 229 CG2 ILE A 12 42.047 57.422 41.845 1.00 0.00 C ATOM 230 CD1 ILE A 12 42.236 55.916 44.701 1.00 0.00 C ATOM 0 H ILE A 12 45.357 58.757 43.561 1.00 0.00 H new ATOM 0 HA ILE A 12 43.008 59.851 42.255 1.00 0.00 H new ATOM 0 HB ILE A 12 41.695 58.404 43.673 1.00 0.00 H new ATOM 0 HG12 ILE A 12 43.837 56.297 43.339 1.00 0.00 H new ATOM 0 HG13 ILE A 12 43.828 57.339 44.748 1.00 0.00 H new ATOM 0 HG21 ILE A 12 41.456 56.530 42.051 1.00 0.00 H new ATOM 0 HG22 ILE A 12 41.425 58.162 41.341 1.00 0.00 H new ATOM 0 HG23 ILE A 12 42.889 57.159 41.204 1.00 0.00 H new ATOM 0 HD11 ILE A 12 42.814 55.175 45.253 1.00 0.00 H new ATOM 0 HD12 ILE A 12 41.603 56.472 45.393 1.00 0.00 H new ATOM 0 HD13 ILE A 12 41.612 55.413 43.962 1.00 0.00 H new