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= 0.442 (180deg=0.303) USER MOD Single : A 4 THR OG1 : rot 170:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 47.666 61.262 46.249 1.00 0.00 N ATOM 2 CA ARG A 1 47.673 59.824 46.420 1.00 0.00 C ATOM 3 C ARG A 1 47.729 59.069 45.099 1.00 0.00 C ATOM 4 O ARG A 1 47.656 59.711 44.054 1.00 0.00 O ATOM 5 CB ARG A 1 46.442 59.465 47.233 1.00 0.00 C ATOM 6 CG ARG A 1 46.505 59.867 48.701 1.00 0.00 C ATOM 7 CD ARG A 1 45.266 59.488 49.509 1.00 0.00 C ATOM 8 NE ARG A 1 45.500 59.563 50.945 1.00 0.00 N ATOM 9 CZ ARG A 1 45.243 60.659 51.674 1.00 0.00 C ATOM 10 NH1 ARG A 1 44.262 61.539 51.429 1.00 0.00 N ATOM 11 NH2 ARG A 1 45.999 60.905 52.748 1.00 0.00 N ATOM 0 H1 ARG A 1 47.798 61.722 47.172 1.00 0.00 H new ATOM 0 H2 ARG A 1 48.439 61.539 45.610 1.00 0.00 H new ATOM 0 H3 ARG A 1 46.756 61.559 45.841 1.00 0.00 H new ATOM 0 HA ARG A 1 48.579 59.521 46.944 1.00 0.00 H new ATOM 0 HB2 ARG A 1 45.573 59.940 46.778 1.00 0.00 H new ATOM 0 HB3 ARG A 1 46.285 58.388 47.172 1.00 0.00 H new ATOM 0 HG2 ARG A 1 47.378 59.400 49.156 1.00 0.00 H new ATOM 0 HG3 ARG A 1 46.650 60.945 48.765 1.00 0.00 H new ATOM 0 HD2 ARG A 1 44.443 60.151 49.242 1.00 0.00 H new ATOM 0 HD3 ARG A 1 44.958 58.476 49.245 1.00 0.00 H new ATOM 0 HE ARG A 1 45.877 58.742 51.419 1.00 0.00 H new ATOM 0 HH11 ARG A 1 43.639 61.400 50.634 1.00 0.00 H new ATOM 0 HH12 ARG A 1 44.139 62.348 52.038 1.00 0.00 H new ATOM 0 HH21 ARG A 1 46.753 60.265 52.998 1.00 0.00 H new ATOM 0 HH22 ARG A 1 45.822 61.732 53.318 1.00 0.00 H new ATOM 25 N VAL A 2 47.796 57.735 45.137 1.00 0.00 N ATOM 26 CA VAL A 2 47.877 56.885 43.973 1.00 0.00 C ATOM 27 C VAL A 2 46.896 55.720 44.023 1.00 0.00 C ATOM 28 O VAL A 2 46.543 55.323 45.142 1.00 0.00 O ATOM 29 CB VAL A 2 49.267 56.274 43.853 1.00 0.00 C ATOM 30 CG1 VAL A 2 49.490 55.294 42.705 1.00 0.00 C ATOM 31 CG2 VAL A 2 50.212 57.418 43.496 1.00 0.00 C ATOM 0 H VAL A 2 47.795 57.212 46.013 1.00 0.00 H new ATOM 0 HA VAL A 2 47.640 57.528 43.125 1.00 0.00 H new ATOM 0 HB VAL A 2 49.420 55.746 44.795 1.00 0.00 H new ATOM 0 HG11 VAL A 2 50.518 54.932 42.730 1.00 0.00 H new ATOM 0 HG12 VAL A 2 48.806 54.452 42.807 1.00 0.00 H new ATOM 0 HG13 VAL A 2 49.306 55.798 41.756 1.00 0.00 H new ATOM 0 HG21 VAL A 2 51.227 57.034 43.397 1.00 0.00 H new ATOM 0 HG22 VAL A 2 49.900 57.866 42.553 1.00 0.00 H new ATOM 0 HG23 VAL A 2 50.184 58.172 44.283 1.00 0.00 H new ATOM 41 N ARG A 3 46.446 55.281 42.848 1.00 0.00 N ATOM 42 CA ARG A 3 45.539 54.146 42.732 1.00 0.00 C ATOM 43 C ARG A 3 45.698 53.170 41.577 1.00 0.00 C ATOM 44 O ARG A 3 46.233 53.577 40.553 1.00 0.00 O ATOM 45 CB ARG A 3 44.092 54.586 42.905 1.00 0.00 C ATOM 46 CG ARG A 3 43.486 55.051 41.593 1.00 0.00 C ATOM 47 CD ARG A 3 42.125 55.557 42.061 1.00 0.00 C ATOM 48 NE ARG A 3 41.481 56.209 40.919 1.00 0.00 N ATOM 49 CZ ARG A 3 40.428 55.759 40.224 1.00 0.00 C ATOM 50 NH1 ARG A 3 39.673 54.718 40.594 1.00 0.00 N ATOM 51 NH2 ARG A 3 40.010 56.272 39.059 1.00 0.00 N ATOM 0 H ARG A 3 46.700 55.702 41.954 1.00 0.00 H new ATOM 0 HA ARG A 3 45.867 53.521 43.563 1.00 0.00 H new ATOM 0 HB2 ARG A 3 43.505 53.759 43.304 1.00 0.00 H new ATOM 0 HB3 ARG A 3 44.042 55.393 43.635 1.00 0.00 H new ATOM 0 HG2 ARG A 3 44.077 55.836 41.121 1.00 0.00 H new ATOM 0 HG3 ARG A 3 43.398 54.240 40.870 1.00 0.00 H new ATOM 0 HD2 ARG A 3 41.514 54.731 42.426 1.00 0.00 H new ATOM 0 HD3 ARG A 3 42.240 56.258 42.888 1.00 0.00 H new ATOM 0 HE ARG A 3 41.876 57.101 40.621 1.00 0.00 H new ATOM 0 HH11 ARG A 3 39.886 54.214 41.455 1.00 0.00 H new ATOM 0 HH12 ARG A 3 38.884 54.429 40.015 1.00 0.00 H new ATOM 0 HH21 ARG A 3 40.504 57.061 38.643 1.00 0.00 H new ATOM 0 HH22 ARG A 3 39.197 55.873 38.589 1.00 0.00 H new ATOM 65 N THR A 4 45.338 51.894 41.750 1.00 0.00 N ATOM 66 CA THR A 4 45.029 51.039 40.619 1.00 0.00 C ATOM 67 C THR A 4 43.675 51.350 40.011 1.00 0.00 C ATOM 68 O THR A 4 42.678 51.533 40.711 1.00 0.00 O ATOM 69 CB THR A 4 45.091 49.546 40.943 1.00 0.00 C ATOM 70 OG1 THR A 4 46.265 49.314 41.679 1.00 0.00 O ATOM 71 CG2 THR A 4 45.088 48.605 39.732 1.00 0.00 C ATOM 0 H THR A 4 45.256 51.440 42.660 1.00 0.00 H new ATOM 0 HA THR A 4 45.813 51.262 39.895 1.00 0.00 H new ATOM 0 HB THR A 4 44.178 49.318 41.493 1.00 0.00 H new ATOM 0 HG1 THR A 4 46.252 48.402 42.037 1.00 0.00 H new ATOM 0 HG21 THR A 4 45.134 47.571 40.074 1.00 0.00 H new ATOM 0 HG22 THR A 4 44.175 48.756 39.156 1.00 0.00 H new ATOM 0 HG23 THR A 4 45.953 48.818 39.103 1.00 0.00 H new ATOM 79 N ARG A 5 43.645 51.183 38.678 1.00 0.00 N ATOM 80 CA ARG A 5 42.393 51.108 37.962 1.00 0.00 C ATOM 81 C ARG A 5 42.645 50.242 36.738 1.00 0.00 C ATOM 82 O ARG A 5 43.592 50.519 36.002 1.00 0.00 O ATOM 83 CB ARG A 5 41.964 52.544 37.644 1.00 0.00 C ATOM 84 CG ARG A 5 40.611 52.756 36.985 1.00 0.00 C ATOM 85 CD ARG A 5 40.387 54.113 36.308 1.00 0.00 C ATOM 86 NE ARG A 5 39.070 53.987 35.701 1.00 0.00 N ATOM 87 CZ ARG A 5 38.855 53.462 34.480 1.00 0.00 C ATOM 88 NH1 ARG A 5 39.854 53.121 33.656 1.00 0.00 N ATOM 89 NH2 ARG A 5 37.605 53.297 34.037 1.00 0.00 N ATOM 0 H ARG A 5 44.476 51.100 38.092 1.00 0.00 H new ATOM 0 HA ARG A 5 41.577 50.653 38.523 1.00 0.00 H new ATOM 0 HB2 ARG A 5 41.974 53.109 38.576 1.00 0.00 H new ATOM 0 HB3 ARG A 5 42.723 52.984 36.997 1.00 0.00 H new ATOM 0 HG2 ARG A 5 40.468 51.974 36.239 1.00 0.00 H new ATOM 0 HG3 ARG A 5 39.838 52.620 37.741 1.00 0.00 H new ATOM 0 HD2 ARG A 5 40.418 54.930 37.029 1.00 0.00 H new ATOM 0 HD3 ARG A 5 41.154 54.318 35.561 1.00 0.00 H new ATOM 0 HE ARG A 5 38.263 54.316 36.232 1.00 0.00 H new ATOM 0 HH11 ARG A 5 40.823 53.256 33.946 1.00 0.00 H new ATOM 0 HH12 ARG A 5 39.646 52.726 32.739 1.00 0.00 H new ATOM 0 HH21 ARG A 5 36.816 53.569 34.624 1.00 0.00 H new ATOM 0 HH22 ARG A 5 37.440 52.899 33.112 1.00 0.00 H new ATOM 103 N LYS A 6 41.777 49.288 36.412 1.00 0.00 N ATOM 104 CA LYS A 6 41.859 48.446 35.236 1.00 0.00 C ATOM 105 C LYS A 6 43.272 47.903 35.018 1.00 0.00 C ATOM 106 O LYS A 6 43.851 48.129 33.957 1.00 0.00 O ATOM 107 CB LYS A 6 41.159 49.072 34.041 1.00 0.00 C ATOM 108 CG LYS A 6 40.751 48.038 32.991 1.00 0.00 C ATOM 109 CD LYS A 6 39.683 48.722 32.146 1.00 0.00 C ATOM 110 CE LYS A 6 39.040 47.750 31.161 1.00 0.00 C ATOM 111 NZ LYS A 6 38.565 48.541 30.014 1.00 0.00 N ATOM 0 H LYS A 6 40.964 49.076 36.990 1.00 0.00 H new ATOM 0 HA LYS A 6 41.280 47.538 35.403 1.00 0.00 H new ATOM 0 HB2 LYS A 6 40.273 49.607 34.383 1.00 0.00 H new ATOM 0 HB3 LYS A 6 41.819 49.809 33.583 1.00 0.00 H new ATOM 0 HG2 LYS A 6 41.604 47.740 32.381 1.00 0.00 H new ATOM 0 HG3 LYS A 6 40.362 47.134 33.460 1.00 0.00 H new ATOM 0 HD2 LYS A 6 38.916 49.142 32.797 1.00 0.00 H new ATOM 0 HD3 LYS A 6 40.128 49.554 31.600 1.00 0.00 H new ATOM 0 HE2 LYS A 6 39.760 46.998 30.838 1.00 0.00 H new ATOM 0 HE3 LYS A 6 38.212 47.218 31.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 38.119 47.910 29.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 37.871 49.243 30.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 39.370 49.030 29.572 1.00 0.00 H new ATOM 125 N GLY A 7 43.919 47.331 36.026 1.00 0.00 N ATOM 126 CA GLY A 7 45.293 46.884 35.967 1.00 0.00 C ATOM 127 C GLY A 7 46.453 47.865 35.819 1.00 0.00 C ATOM 128 O GLY A 7 47.590 47.441 35.951 1.00 0.00 O ATOM 0 H GLY A 7 43.483 47.163 36.933 1.00 0.00 H new ATOM 0 HA2 GLY A 7 45.478 46.312 36.877 1.00 0.00 H new ATOM 0 HA3 GLY A 7 45.362 46.186 35.132 1.00 0.00 H new ATOM 132 N ARG A 8 46.140 49.161 35.725 1.00 0.00 N ATOM 133 CA ARG A 8 47.117 50.214 35.572 1.00 0.00 C ATOM 134 C ARG A 8 47.099 51.231 36.706 1.00 0.00 C ATOM 135 O ARG A 8 46.220 51.234 37.567 1.00 0.00 O ATOM 136 CB ARG A 8 47.036 50.810 34.170 1.00 0.00 C ATOM 137 CG ARG A 8 46.984 49.865 32.964 1.00 0.00 C ATOM 138 CD ARG A 8 48.312 49.135 32.770 1.00 0.00 C ATOM 139 NE ARG A 8 48.270 48.038 31.803 1.00 0.00 N ATOM 140 CZ ARG A 8 49.296 47.220 31.535 1.00 0.00 C ATOM 141 NH1 ARG A 8 50.370 47.120 32.325 1.00 0.00 N ATOM 142 NH2 ARG A 8 49.191 46.348 30.524 1.00 0.00 N ATOM 0 H ARG A 8 45.179 49.502 35.755 1.00 0.00 H new ATOM 0 HA ARG A 8 48.110 49.773 35.664 1.00 0.00 H new ATOM 0 HB2 ARG A 8 46.149 51.442 34.132 1.00 0.00 H new ATOM 0 HB3 ARG A 8 47.899 51.463 34.040 1.00 0.00 H new ATOM 0 HG2 ARG A 8 46.184 49.138 33.104 1.00 0.00 H new ATOM 0 HG3 ARG A 8 46.745 50.433 32.065 1.00 0.00 H new ATOM 0 HD2 ARG A 8 49.064 49.856 32.449 1.00 0.00 H new ATOM 0 HD3 ARG A 8 48.639 48.741 33.732 1.00 0.00 H new ATOM 0 HE ARG A 8 47.398 47.885 31.297 1.00 0.00 H new ATOM 0 HH11 ARG A 8 50.433 47.682 33.174 1.00 0.00 H new ATOM 0 HH12 ARG A 8 51.127 46.482 32.079 1.00 0.00 H new ATOM 0 HH21 ARG A 8 48.337 46.312 29.968 1.00 0.00 H new ATOM 0 HH22 ARG A 8 49.965 45.720 30.310 1.00 0.00 H new ATOM 156 N ARG A 9 48.106 52.113 36.822 1.00 0.00 N ATOM 157 CA ARG A 9 48.224 53.052 37.914 1.00 0.00 C ATOM 158 C ARG A 9 48.086 54.516 37.526 1.00 0.00 C ATOM 159 O ARG A 9 48.614 54.935 36.502 1.00 0.00 O ATOM 160 CB ARG A 9 49.525 52.830 38.676 1.00 0.00 C ATOM 161 CG ARG A 9 49.437 51.702 39.702 1.00 0.00 C ATOM 162 CD ARG A 9 49.621 50.298 39.154 1.00 0.00 C ATOM 163 NE ARG A 9 49.309 49.225 40.094 1.00 0.00 N ATOM 164 CZ ARG A 9 48.637 48.085 39.866 1.00 0.00 C ATOM 165 NH1 ARG A 9 48.429 47.572 38.645 1.00 0.00 N ATOM 166 NH2 ARG A 9 48.280 47.307 40.904 1.00 0.00 N ATOM 0 H ARG A 9 48.864 52.182 36.143 1.00 0.00 H new ATOM 0 HA ARG A 9 47.368 52.842 38.556 1.00 0.00 H new ATOM 0 HB2 ARG A 9 50.321 52.605 37.966 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.803 53.753 39.184 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.191 51.874 40.470 1.00 0.00 H new ATOM 0 HG3 ARG A 9 48.465 51.756 40.192 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.991 50.183 38.272 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.654 50.184 38.825 1.00 0.00 H new ATOM 0 HE ARG A 9 49.645 49.359 41.048 1.00 0.00 H new ATOM 0 HH11 ARG A 9 48.790 48.053 37.821 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.910 46.701 38.540 1.00 0.00 H new ATOM 0 HH21 ARG A 9 48.520 47.585 41.856 1.00 0.00 H new ATOM 0 HH22 ARG A 9 47.769 46.440 40.739 1.00 0.00 H new ATOM 180 N ILE A 10 47.508 55.357 38.392 1.00 0.00 N ATOM 181 CA ILE A 10 47.023 56.694 38.091 1.00 0.00 C ATOM 182 C ILE A 10 46.890 57.550 39.352 1.00 0.00 C ATOM 183 O ILE A 10 46.418 57.074 40.390 1.00 0.00 O ATOM 184 CB ILE A 10 45.686 56.652 37.361 1.00 0.00 C ATOM 185 CG1 ILE A 10 45.495 57.892 36.485 1.00 0.00 C ATOM 186 CG2 ILE A 10 44.501 56.455 38.294 1.00 0.00 C ATOM 187 CD1 ILE A 10 46.318 58.010 35.217 1.00 0.00 C ATOM 0 H ILE A 10 47.362 55.103 39.369 1.00 0.00 H new ATOM 0 HA ILE A 10 47.767 57.152 37.439 1.00 0.00 H new ATOM 0 HB ILE A 10 45.719 55.774 36.716 1.00 0.00 H new ATOM 0 HG12 ILE A 10 44.443 57.942 36.204 1.00 0.00 H new ATOM 0 HG13 ILE A 10 45.703 58.768 37.099 1.00 0.00 H new ATOM 0 HG21 ILE A 10 43.579 56.434 37.712 1.00 0.00 H new ATOM 0 HG22 ILE A 10 44.613 55.513 38.830 1.00 0.00 H new ATOM 0 HG23 ILE A 10 44.460 57.277 39.009 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.070 58.941 34.707 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.378 58.006 35.470 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.099 57.168 34.561 1.00 0.00 H new ATOM 199 N ARG A 11 47.270 58.823 39.289 1.00 0.00 N ATOM 200 CA ARG A 11 47.230 59.617 40.501 1.00 0.00 C ATOM 201 C ARG A 11 45.809 60.091 40.767 1.00 0.00 C ATOM 202 O ARG A 11 44.927 60.285 39.933 1.00 0.00 O ATOM 203 CB ARG A 11 48.092 60.866 40.361 1.00 0.00 C ATOM 204 CG ARG A 11 49.556 60.563 40.041 1.00 0.00 C ATOM 205 CD ARG A 11 50.277 61.893 39.868 1.00 0.00 C ATOM 206 NE ARG A 11 51.677 61.562 39.606 1.00 0.00 N ATOM 207 CZ ARG A 11 52.409 62.043 38.602 1.00 0.00 C ATOM 208 NH1 ARG A 11 51.944 62.893 37.668 1.00 0.00 N ATOM 209 NH2 ARG A 11 53.693 61.688 38.442 1.00 0.00 N ATOM 0 H ARG A 11 47.594 59.305 38.451 1.00 0.00 H new ATOM 0 HA ARG A 11 47.597 58.989 41.312 1.00 0.00 H new ATOM 0 HB2 ARG A 11 47.679 61.497 39.574 1.00 0.00 H new ATOM 0 HB3 ARG A 11 48.042 61.438 41.287 1.00 0.00 H new ATOM 0 HG2 ARG A 11 50.011 59.983 40.844 1.00 0.00 H new ATOM 0 HG3 ARG A 11 49.633 59.965 39.133 1.00 0.00 H new ATOM 0 HD2 ARG A 11 49.850 62.464 39.043 1.00 0.00 H new ATOM 0 HD3 ARG A 11 50.182 62.507 40.763 1.00 0.00 H new ATOM 0 HE ARG A 11 52.131 60.909 40.245 1.00 0.00 H new ATOM 0 HH11 ARG A 11 50.975 63.208 37.703 1.00 0.00 H new ATOM 0 HH12 ARG A 11 52.561 63.222 36.926 1.00 0.00 H new ATOM 0 HH21 ARG A 11 54.128 61.037 39.096 1.00 0.00 H new ATOM 0 HH22 ARG A 11 54.234 62.069 37.666 1.00 0.00 H new ATOM 223 N ILE A 12 45.522 60.195 42.059 1.00 0.00 N ATOM 224 CA ILE A 12 44.439 60.901 42.721 1.00 0.00 C ATOM 225 C ILE A 12 44.830 62.074 43.600 1.00 0.00 C ATOM 226 O ILE A 12 45.055 61.859 44.786 1.00 0.00 O ATOM 227 CB ILE A 12 43.509 59.896 43.405 1.00 0.00 C ATOM 228 CG1 ILE A 12 44.203 58.832 44.248 1.00 0.00 C ATOM 229 CG2 ILE A 12 42.584 59.347 42.326 1.00 0.00 C ATOM 230 CD1 ILE A 12 43.279 58.209 45.296 1.00 0.00 C ATOM 0 H ILE A 12 46.116 59.730 42.746 1.00 0.00 H new ATOM 0 HA ILE A 12 43.891 61.413 41.930 1.00 0.00 H new ATOM 0 HB ILE A 12 42.928 60.408 44.172 1.00 0.00 H new ATOM 0 HG12 ILE A 12 44.583 58.048 43.594 1.00 0.00 H new ATOM 0 HG13 ILE A 12 45.064 59.276 44.748 1.00 0.00 H new ATOM 0 HG21 ILE A 12 41.899 58.623 42.768 1.00 0.00 H new ATOM 0 HG22 ILE A 12 42.013 60.165 41.886 1.00 0.00 H new ATOM 0 HG23 ILE A 12 43.177 58.860 41.552 1.00 0.00 H new ATOM 0 HD11 ILE A 12 43.828 57.459 45.865 1.00 0.00 H new ATOM 0 HD12 ILE A 12 42.919 58.985 45.971 1.00 0.00 H new ATOM 0 HD13 ILE A 12 42.431 57.738 44.799 1.00 0.00 H new