USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=3 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+ 171:sc= 1.04 (180deg=0.847) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 147:sc= -1.22 (180deg=-2.48!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 115.173 52.789 -29.303 1.00 0.00 N ATOM 2 CA ARG A 1 115.334 53.147 -27.865 1.00 0.00 C ATOM 3 C ARG A 1 116.784 53.565 -27.608 1.00 0.00 C ATOM 4 O ARG A 1 117.713 52.972 -28.122 1.00 0.00 O ATOM 5 CB ARG A 1 114.992 51.940 -26.988 1.00 0.00 C ATOM 6 CG ARG A 1 115.850 50.747 -27.412 1.00 0.00 C ATOM 7 CD ARG A 1 115.731 49.636 -26.368 1.00 0.00 C ATOM 8 NE ARG A 1 114.545 48.788 -26.675 1.00 0.00 N ATOM 9 CZ ARG A 1 114.699 47.517 -26.927 1.00 0.00 C ATOM 10 NH1 ARG A 1 115.882 46.975 -26.835 1.00 0.00 N ATOM 11 NH2 ARG A 1 113.672 46.787 -27.267 1.00 0.00 N ATOM 0 H1 ARG A 1 114.237 52.361 -29.452 1.00 0.00 H new ATOM 0 H2 ARG A 1 115.259 53.646 -29.886 1.00 0.00 H new ATOM 0 H3 ARG A 1 115.911 52.109 -29.576 1.00 0.00 H new ATOM 0 HA ARG A 1 114.663 53.971 -27.621 1.00 0.00 H new ATOM 0 HB2 ARG A 1 115.170 52.176 -25.939 1.00 0.00 H new ATOM 0 HB3 ARG A 1 113.934 51.694 -27.084 1.00 0.00 H new ATOM 0 HG2 ARG A 1 115.527 50.381 -28.386 1.00 0.00 H new ATOM 0 HG3 ARG A 1 116.891 51.053 -27.516 1.00 0.00 H new ATOM 0 HD2 ARG A 1 116.635 49.027 -26.365 1.00 0.00 H new ATOM 0 HD3 ARG A 1 115.634 50.068 -25.372 1.00 0.00 H new ATOM 0 HE ARG A 1 113.612 49.201 -26.688 1.00 0.00 H new ATOM 0 HH11 ARG A 1 116.684 47.545 -26.566 1.00 0.00 H new ATOM 0 HH12 ARG A 1 116.005 45.982 -27.032 1.00 0.00 H new ATOM 0 HH21 ARG A 1 112.746 47.210 -27.336 1.00 0.00 H new ATOM 0 HH22 ARG A 1 113.795 45.794 -27.463 1.00 0.00 H new ATOM 25 N VAL A 2 116.985 54.576 -26.810 1.00 0.00 N ATOM 26 CA VAL A 2 118.375 55.027 -26.523 1.00 0.00 C ATOM 27 C VAL A 2 118.784 54.562 -25.124 1.00 0.00 C ATOM 28 O VAL A 2 118.031 54.664 -24.178 1.00 0.00 O ATOM 29 CB VAL A 2 118.447 56.553 -26.593 1.00 0.00 C ATOM 30 CG1 VAL A 2 117.039 57.132 -26.740 1.00 0.00 C ATOM 31 CG2 VAL A 2 119.086 57.089 -25.309 1.00 0.00 C ATOM 0 H VAL A 2 116.249 55.108 -26.345 1.00 0.00 H new ATOM 0 HA VAL A 2 119.052 54.599 -27.262 1.00 0.00 H new ATOM 0 HB VAL A 2 119.048 56.847 -27.454 1.00 0.00 H new ATOM 0 HG11 VAL A 2 117.096 58.219 -26.789 1.00 0.00 H new ATOM 0 HG12 VAL A 2 116.582 56.751 -27.653 1.00 0.00 H new ATOM 0 HG13 VAL A 2 116.434 56.839 -25.882 1.00 0.00 H new ATOM 0 HG21 VAL A 2 119.139 58.177 -25.356 1.00 0.00 H new ATOM 0 HG22 VAL A 2 118.483 56.791 -24.451 1.00 0.00 H new ATOM 0 HG23 VAL A 2 120.091 56.681 -25.205 1.00 0.00 H new ATOM 41 N ARG A 3 119.976 54.052 -24.987 1.00 0.00 N ATOM 42 CA ARG A 3 120.433 53.579 -23.652 1.00 0.00 C ATOM 43 C ARG A 3 121.901 53.961 -23.457 1.00 0.00 C ATOM 44 O ARG A 3 122.555 54.433 -24.365 1.00 0.00 O ATOM 45 CB ARG A 3 120.282 52.058 -23.563 1.00 0.00 C ATOM 46 CG ARG A 3 120.125 51.638 -22.099 1.00 0.00 C ATOM 47 CD ARG A 3 120.928 50.360 -21.849 1.00 0.00 C ATOM 48 NE ARG A 3 120.751 49.428 -23.000 1.00 0.00 N ATOM 49 CZ ARG A 3 119.584 48.898 -23.236 1.00 0.00 C ATOM 50 NH1 ARG A 3 118.572 49.175 -22.459 1.00 0.00 N ATOM 51 NH2 ARG A 3 119.425 48.093 -24.252 1.00 0.00 N ATOM 0 H ARG A 3 120.653 53.943 -25.742 1.00 0.00 H new ATOM 0 HA ARG A 3 119.827 54.044 -22.874 1.00 0.00 H new ATOM 0 HB2 ARG A 3 119.415 51.735 -24.139 1.00 0.00 H new ATOM 0 HB3 ARG A 3 121.154 51.570 -23.999 1.00 0.00 H new ATOM 0 HG2 ARG A 3 120.473 52.434 -21.441 1.00 0.00 H new ATOM 0 HG3 ARG A 3 119.073 51.471 -21.868 1.00 0.00 H new ATOM 0 HD2 ARG A 3 121.983 50.600 -21.721 1.00 0.00 H new ATOM 0 HD3 ARG A 3 120.595 49.883 -20.927 1.00 0.00 H new ATOM 0 HE ARG A 3 121.543 49.205 -23.602 1.00 0.00 H new ATOM 0 HH11 ARG A 3 118.695 49.806 -21.667 1.00 0.00 H new ATOM 0 HH12 ARG A 3 117.659 48.760 -22.644 1.00 0.00 H new ATOM 0 HH21 ARG A 3 120.214 47.879 -24.861 1.00 0.00 H new ATOM 0 HH22 ARG A 3 118.511 47.678 -24.436 1.00 0.00 H new ATOM 65 N THR A 4 122.424 53.763 -22.280 1.00 0.00 N ATOM 66 CA THR A 4 123.846 54.127 -22.027 1.00 0.00 C ATOM 67 C THR A 4 124.606 52.907 -21.504 1.00 0.00 C ATOM 68 O THR A 4 124.020 51.906 -21.140 1.00 0.00 O ATOM 69 CB THR A 4 123.908 55.248 -20.988 1.00 0.00 C ATOM 70 OG1 THR A 4 122.850 55.082 -20.054 1.00 0.00 O ATOM 71 CG2 THR A 4 123.769 56.602 -21.686 1.00 0.00 C ATOM 0 H THR A 4 121.929 53.365 -21.482 1.00 0.00 H new ATOM 0 HA THR A 4 124.302 54.465 -22.958 1.00 0.00 H new ATOM 0 HB THR A 4 124.864 55.209 -20.466 1.00 0.00 H new ATOM 0 HG1 THR A 4 122.888 55.798 -19.386 1.00 0.00 H new ATOM 0 HG21 THR A 4 123.813 57.400 -20.945 1.00 0.00 H new ATOM 0 HG22 THR A 4 124.581 56.727 -22.403 1.00 0.00 H new ATOM 0 HG23 THR A 4 122.814 56.645 -22.209 1.00 0.00 H new ATOM 79 N ARG A 5 125.908 52.982 -21.462 1.00 0.00 N ATOM 80 CA ARG A 5 126.707 51.831 -20.957 1.00 0.00 C ATOM 81 C ARG A 5 128.134 52.296 -20.655 1.00 0.00 C ATOM 82 O ARG A 5 128.751 52.987 -21.441 1.00 0.00 O ATOM 83 CB ARG A 5 126.745 50.729 -22.018 1.00 0.00 C ATOM 84 CG ARG A 5 126.197 49.429 -21.425 1.00 0.00 C ATOM 85 CD ARG A 5 126.719 48.240 -22.232 1.00 0.00 C ATOM 86 NE ARG A 5 128.056 47.838 -21.714 1.00 0.00 N ATOM 87 CZ ARG A 5 128.653 46.783 -22.197 1.00 0.00 C ATOM 88 NH1 ARG A 5 128.084 46.088 -23.144 1.00 0.00 N ATOM 89 NH2 ARG A 5 129.820 46.424 -21.736 1.00 0.00 N ATOM 0 H ARG A 5 126.453 53.792 -21.756 1.00 0.00 H new ATOM 0 HA ARG A 5 126.249 51.443 -20.047 1.00 0.00 H new ATOM 0 HB2 ARG A 5 126.153 51.024 -22.885 1.00 0.00 H new ATOM 0 HB3 ARG A 5 127.767 50.580 -22.366 1.00 0.00 H new ATOM 0 HG2 ARG A 5 126.501 49.336 -20.382 1.00 0.00 H new ATOM 0 HG3 ARG A 5 125.107 49.441 -21.439 1.00 0.00 H new ATOM 0 HD2 ARG A 5 126.023 47.404 -22.160 1.00 0.00 H new ATOM 0 HD3 ARG A 5 126.790 48.506 -23.287 1.00 0.00 H new ATOM 0 HE ARG A 5 128.505 48.387 -20.981 1.00 0.00 H new ATOM 0 HH11 ARG A 5 127.173 46.370 -23.506 1.00 0.00 H new ATOM 0 HH12 ARG A 5 128.550 45.263 -23.522 1.00 0.00 H new ATOM 0 HH21 ARG A 5 130.266 46.968 -20.998 1.00 0.00 H new ATOM 0 HH22 ARG A 5 130.286 45.599 -22.114 1.00 0.00 H new ATOM 103 N LYS A 6 128.662 51.922 -19.521 1.00 0.00 N ATOM 104 CA LYS A 6 130.042 52.357 -19.161 1.00 0.00 C ATOM 105 C LYS A 6 130.202 53.850 -19.457 1.00 0.00 C ATOM 106 O LYS A 6 131.293 54.331 -19.694 1.00 0.00 O ATOM 107 CB LYS A 6 131.057 51.561 -19.984 1.00 0.00 C ATOM 108 CG LYS A 6 130.538 50.137 -20.198 1.00 0.00 C ATOM 109 CD LYS A 6 130.969 49.253 -19.025 1.00 0.00 C ATOM 110 CE LYS A 6 130.120 49.583 -17.796 1.00 0.00 C ATOM 111 NZ LYS A 6 130.932 50.375 -16.829 1.00 0.00 N ATOM 0 H LYS A 6 128.198 51.334 -18.829 1.00 0.00 H new ATOM 0 HA LYS A 6 130.214 52.179 -18.100 1.00 0.00 H new ATOM 0 HB2 LYS A 6 131.223 52.047 -20.945 1.00 0.00 H new ATOM 0 HB3 LYS A 6 132.018 51.536 -19.470 1.00 0.00 H new ATOM 0 HG2 LYS A 6 129.451 50.144 -20.282 1.00 0.00 H new ATOM 0 HG3 LYS A 6 130.927 49.734 -21.133 1.00 0.00 H new ATOM 0 HD2 LYS A 6 130.854 48.201 -19.287 1.00 0.00 H new ATOM 0 HD3 LYS A 6 132.024 49.413 -18.804 1.00 0.00 H new ATOM 0 HE2 LYS A 6 129.236 50.147 -18.092 1.00 0.00 H new ATOM 0 HE3 LYS A 6 129.769 48.664 -17.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 130.316 51.045 -16.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 131.379 49.733 -16.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 131.668 50.900 -17.342 1.00 0.00 H new ATOM 125 N GLY A 7 129.125 54.587 -19.448 1.00 0.00 N ATOM 126 CA GLY A 7 129.219 56.050 -19.717 1.00 0.00 C ATOM 127 C GLY A 7 129.104 56.298 -21.221 1.00 0.00 C ATOM 128 O GLY A 7 129.280 57.404 -21.694 1.00 0.00 O ATOM 0 H GLY A 7 128.184 54.239 -19.266 1.00 0.00 H new ATOM 0 HA2 GLY A 7 128.427 56.580 -19.188 1.00 0.00 H new ATOM 0 HA3 GLY A 7 130.166 56.439 -19.344 1.00 0.00 H new ATOM 132 N ARG A 8 128.809 55.277 -21.978 1.00 0.00 N ATOM 133 CA ARG A 8 128.680 55.452 -23.451 1.00 0.00 C ATOM 134 C ARG A 8 127.202 55.391 -23.841 1.00 0.00 C ATOM 135 O ARG A 8 126.456 54.566 -23.355 1.00 0.00 O ATOM 136 CB ARG A 8 129.446 54.337 -24.166 1.00 0.00 C ATOM 137 CG ARG A 8 130.491 54.954 -25.097 1.00 0.00 C ATOM 138 CD ARG A 8 129.787 55.628 -26.276 1.00 0.00 C ATOM 139 NE ARG A 8 130.767 55.851 -27.377 1.00 0.00 N ATOM 140 CZ ARG A 8 130.477 55.479 -28.594 1.00 0.00 C ATOM 141 NH1 ARG A 8 129.345 54.879 -28.842 1.00 0.00 N ATOM 142 NH2 ARG A 8 131.321 55.705 -29.564 1.00 0.00 N ATOM 0 H ARG A 8 128.652 54.328 -21.639 1.00 0.00 H new ATOM 0 HA ARG A 8 129.093 56.418 -23.742 1.00 0.00 H new ATOM 0 HB2 ARG A 8 129.931 53.688 -23.436 1.00 0.00 H new ATOM 0 HB3 ARG A 8 128.756 53.715 -24.737 1.00 0.00 H new ATOM 0 HG2 ARG A 8 131.093 55.683 -24.554 1.00 0.00 H new ATOM 0 HG3 ARG A 8 131.172 54.184 -25.458 1.00 0.00 H new ATOM 0 HD2 ARG A 8 128.965 55.005 -26.627 1.00 0.00 H new ATOM 0 HD3 ARG A 8 129.355 56.578 -25.961 1.00 0.00 H new ATOM 0 HE ARG A 8 131.664 56.294 -27.179 1.00 0.00 H new ATOM 0 HH11 ARG A 8 128.686 54.700 -28.084 1.00 0.00 H new ATOM 0 HH12 ARG A 8 129.119 54.589 -29.793 1.00 0.00 H new ATOM 0 HH21 ARG A 8 132.207 56.172 -29.371 1.00 0.00 H new ATOM 0 HH22 ARG A 8 131.095 55.414 -30.515 1.00 0.00 H new ATOM 156 N ARG A 9 126.772 56.264 -24.710 1.00 0.00 N ATOM 157 CA ARG A 9 125.341 56.252 -25.127 1.00 0.00 C ATOM 158 C ARG A 9 125.128 55.220 -26.236 1.00 0.00 C ATOM 159 O ARG A 9 125.467 55.445 -27.382 1.00 0.00 O ATOM 160 CB ARG A 9 124.945 57.637 -25.643 1.00 0.00 C ATOM 161 CG ARG A 9 123.431 57.819 -25.511 1.00 0.00 C ATOM 162 CD ARG A 9 123.033 59.192 -26.055 1.00 0.00 C ATOM 163 NE ARG A 9 123.833 59.495 -27.274 1.00 0.00 N ATOM 164 CZ ARG A 9 123.603 60.587 -27.951 1.00 0.00 C ATOM 165 NH1 ARG A 9 122.695 61.430 -27.540 1.00 0.00 N ATOM 166 NH2 ARG A 9 124.283 60.838 -29.036 1.00 0.00 N ATOM 0 H ARG A 9 127.347 56.983 -25.148 1.00 0.00 H new ATOM 0 HA ARG A 9 124.724 55.990 -24.268 1.00 0.00 H new ATOM 0 HB2 ARG A 9 125.465 58.410 -25.077 1.00 0.00 H new ATOM 0 HB3 ARG A 9 125.246 57.748 -26.685 1.00 0.00 H new ATOM 0 HG2 ARG A 9 122.910 57.034 -26.059 1.00 0.00 H new ATOM 0 HG3 ARG A 9 123.133 57.730 -24.466 1.00 0.00 H new ATOM 0 HD2 ARG A 9 121.969 59.206 -26.292 1.00 0.00 H new ATOM 0 HD3 ARG A 9 123.201 59.958 -25.297 1.00 0.00 H new ATOM 0 HE ARG A 9 124.561 58.849 -27.580 1.00 0.00 H new ATOM 0 HH11 ARG A 9 122.166 61.235 -26.690 1.00 0.00 H new ATOM 0 HH12 ARG A 9 122.515 62.284 -28.069 1.00 0.00 H new ATOM 0 HH21 ARG A 9 124.995 60.181 -29.355 1.00 0.00 H new ATOM 0 HH22 ARG A 9 124.103 61.691 -29.565 1.00 0.00 H new ATOM 180 N ILE A 10 124.556 54.095 -25.906 1.00 0.00 N ATOM 181 CA ILE A 10 124.291 53.059 -26.943 1.00 0.00 C ATOM 182 C ILE A 10 122.823 53.156 -27.360 1.00 0.00 C ATOM 183 O ILE A 10 121.946 53.332 -26.538 1.00 0.00 O ATOM 184 CB ILE A 10 124.567 51.672 -26.366 1.00 0.00 C ATOM 185 CG1 ILE A 10 124.251 51.674 -24.868 1.00 0.00 C ATOM 186 CG2 ILE A 10 126.038 51.318 -26.577 1.00 0.00 C ATOM 187 CD1 ILE A 10 124.259 50.238 -24.339 1.00 0.00 C ATOM 0 H ILE A 10 124.260 53.848 -24.961 1.00 0.00 H new ATOM 0 HA ILE A 10 124.938 53.220 -27.805 1.00 0.00 H new ATOM 0 HB ILE A 10 123.941 50.935 -26.869 1.00 0.00 H new ATOM 0 HG12 ILE A 10 124.987 52.274 -24.332 1.00 0.00 H new ATOM 0 HG13 ILE A 10 123.277 52.131 -24.692 1.00 0.00 H new ATOM 0 HG21 ILE A 10 126.237 50.328 -26.166 1.00 0.00 H new ATOM 0 HG22 ILE A 10 126.263 51.320 -27.643 1.00 0.00 H new ATOM 0 HG23 ILE A 10 126.665 52.053 -26.073 1.00 0.00 H new ATOM 0 HD11 ILE A 10 124.034 50.242 -23.273 1.00 0.00 H new ATOM 0 HD12 ILE A 10 123.507 49.652 -24.867 1.00 0.00 H new ATOM 0 HD13 ILE A 10 125.242 49.796 -24.501 1.00 0.00 H new ATOM 199 N ARG A 11 122.545 53.058 -28.630 1.00 0.00 N ATOM 200 CA ARG A 11 121.134 53.187 -29.091 1.00 0.00 C ATOM 201 C ARG A 11 120.662 51.876 -29.718 1.00 0.00 C ATOM 202 O ARG A 11 121.321 51.307 -30.565 1.00 0.00 O ATOM 203 CB ARG A 11 121.045 54.297 -30.136 1.00 0.00 C ATOM 204 CG ARG A 11 122.180 55.294 -29.908 1.00 0.00 C ATOM 205 CD ARG A 11 121.949 56.042 -28.597 1.00 0.00 C ATOM 206 NE ARG A 11 122.272 57.483 -28.788 1.00 0.00 N ATOM 207 CZ ARG A 11 121.522 58.220 -29.559 1.00 0.00 C ATOM 208 NH1 ARG A 11 120.433 57.721 -30.078 1.00 0.00 N ATOM 209 NH2 ARG A 11 121.862 59.453 -29.814 1.00 0.00 N ATOM 0 H ARG A 11 123.231 52.895 -29.367 1.00 0.00 H new ATOM 0 HA ARG A 11 120.502 53.424 -28.235 1.00 0.00 H new ATOM 0 HB2 ARG A 11 121.112 53.875 -31.139 1.00 0.00 H new ATOM 0 HB3 ARG A 11 120.082 54.802 -30.066 1.00 0.00 H new ATOM 0 HG2 ARG A 11 123.136 54.771 -29.877 1.00 0.00 H new ATOM 0 HG3 ARG A 11 122.230 56.000 -30.737 1.00 0.00 H new ATOM 0 HD2 ARG A 11 120.913 55.929 -28.278 1.00 0.00 H new ATOM 0 HD3 ARG A 11 122.572 55.619 -27.809 1.00 0.00 H new ATOM 0 HE ARG A 11 123.078 57.893 -28.317 1.00 0.00 H new ATOM 0 HH11 ARG A 11 120.170 56.756 -29.880 1.00 0.00 H new ATOM 0 HH12 ARG A 11 119.845 58.297 -30.681 1.00 0.00 H new ATOM 0 HH21 ARG A 11 122.715 59.841 -29.410 1.00 0.00 H new ATOM 0 HH22 ARG A 11 121.275 60.029 -30.417 1.00 0.00 H new ATOM 223 N ILE A 12 119.516 51.405 -29.318 1.00 0.00 N ATOM 224 CA ILE A 12 118.966 50.159 -29.917 1.00 0.00 C ATOM 225 C ILE A 12 117.753 50.521 -30.776 1.00 0.00 C ATOM 226 O ILE A 12 116.646 50.612 -30.280 1.00 0.00 O ATOM 227 CB ILE A 12 118.536 49.211 -28.798 1.00 0.00 C ATOM 228 CG1 ILE A 12 119.263 49.584 -27.502 1.00 0.00 C ATOM 229 CG2 ILE A 12 118.880 47.773 -29.190 1.00 0.00 C ATOM 230 CD1 ILE A 12 120.762 49.320 -27.661 1.00 0.00 C ATOM 0 H ILE A 12 118.933 51.832 -28.598 1.00 0.00 H new ATOM 0 HA ILE A 12 119.722 49.672 -30.532 1.00 0.00 H new ATOM 0 HB ILE A 12 117.461 49.295 -28.642 1.00 0.00 H new ATOM 0 HG12 ILE A 12 119.091 50.634 -27.266 1.00 0.00 H new ATOM 0 HG13 ILE A 12 118.867 49.001 -26.670 1.00 0.00 H new ATOM 0 HG21 ILE A 12 118.574 47.095 -28.393 1.00 0.00 H new ATOM 0 HG22 ILE A 12 118.356 47.511 -30.110 1.00 0.00 H new ATOM 0 HG23 ILE A 12 119.955 47.686 -29.347 1.00 0.00 H new ATOM 0 HD11 ILE A 12 121.278 49.586 -26.738 1.00 0.00 H new ATOM 0 HD12 ILE A 12 120.925 48.264 -27.877 1.00 0.00 H new ATOM 0 HD13 ILE A 12 121.152 49.922 -28.481 1.00 0.00 H new