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+ -172:sc= 0.491 (180deg=0.449) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.608 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 33.350 55.813 43.471 1.00 0.00 N ATOM 2 CA ARG A 1 33.964 54.522 43.202 1.00 0.00 C ATOM 3 C ARG A 1 35.269 54.635 42.433 1.00 0.00 C ATOM 4 O ARG A 1 35.588 55.592 41.724 1.00 0.00 O ATOM 5 CB ARG A 1 32.987 53.544 42.548 1.00 0.00 C ATOM 6 CG ARG A 1 31.961 52.976 43.528 1.00 0.00 C ATOM 7 CD ARG A 1 30.916 52.189 42.755 1.00 0.00 C ATOM 8 NE ARG A 1 31.492 50.998 42.113 1.00 0.00 N ATOM 9 CZ ARG A 1 30.951 50.169 41.210 1.00 0.00 C ATOM 10 NH1 ARG A 1 29.642 50.152 40.916 1.00 0.00 N ATOM 11 NH2 ARG A 1 31.789 49.404 40.492 1.00 0.00 N ATOM 0 H1 ARG A 1 32.540 55.686 44.111 1.00 0.00 H new ATOM 0 H2 ARG A 1 34.047 56.443 43.917 1.00 0.00 H new ATOM 0 H3 ARG A 1 33.023 56.235 42.578 1.00 0.00 H new ATOM 0 HA ARG A 1 34.226 54.104 44.174 1.00 0.00 H new ATOM 0 HB2 ARG A 1 32.464 54.050 41.737 1.00 0.00 H new ATOM 0 HB3 ARG A 1 33.548 52.723 42.102 1.00 0.00 H new ATOM 0 HG2 ARG A 1 32.454 52.332 44.256 1.00 0.00 H new ATOM 0 HG3 ARG A 1 31.487 53.784 44.086 1.00 0.00 H new ATOM 0 HD2 ARG A 1 30.116 51.886 43.431 1.00 0.00 H new ATOM 0 HD3 ARG A 1 30.467 52.830 41.996 1.00 0.00 H new ATOM 0 HE ARG A 1 32.444 50.769 42.397 1.00 0.00 H new ATOM 0 HH11 ARG A 1 29.005 50.792 41.389 1.00 0.00 H new ATOM 0 HH12 ARG A 1 29.284 49.499 40.219 1.00 0.00 H new ATOM 0 HH21 ARG A 1 32.795 49.468 40.645 1.00 0.00 H new ATOM 0 HH22 ARG A 1 31.419 48.759 39.794 1.00 0.00 H new ATOM 25 N VAL A 2 36.097 53.600 42.362 1.00 0.00 N ATOM 26 CA VAL A 2 37.343 53.490 41.631 1.00 0.00 C ATOM 27 C VAL A 2 37.537 52.059 41.159 1.00 0.00 C ATOM 28 O VAL A 2 37.068 51.122 41.804 1.00 0.00 O ATOM 29 CB VAL A 2 38.382 54.030 42.611 1.00 0.00 C ATOM 30 CG1 VAL A 2 38.326 53.389 43.996 1.00 0.00 C ATOM 31 CG2 VAL A 2 39.795 53.901 42.053 1.00 0.00 C ATOM 0 H VAL A 2 35.888 52.737 42.864 1.00 0.00 H new ATOM 0 HA VAL A 2 37.401 54.059 40.703 1.00 0.00 H new ATOM 0 HB VAL A 2 38.125 55.082 42.735 1.00 0.00 H new ATOM 0 HG11 VAL A 2 39.096 53.828 44.631 1.00 0.00 H new ATOM 0 HG12 VAL A 2 37.346 53.565 44.439 1.00 0.00 H new ATOM 0 HG13 VAL A 2 38.497 52.316 43.908 1.00 0.00 H new ATOM 0 HG21 VAL A 2 40.509 54.295 42.776 1.00 0.00 H new ATOM 0 HG22 VAL A 2 40.016 52.851 41.860 1.00 0.00 H new ATOM 0 HG23 VAL A 2 39.872 54.465 41.123 1.00 0.00 H new ATOM 41 N ARG A 3 38.155 51.867 39.990 1.00 0.00 N ATOM 42 CA ARG A 3 38.440 50.596 39.349 1.00 0.00 C ATOM 43 C ARG A 3 39.924 50.517 39.041 1.00 0.00 C ATOM 44 O ARG A 3 40.591 51.490 38.689 1.00 0.00 O ATOM 45 CB ARG A 3 37.626 50.368 38.072 1.00 0.00 C ATOM 46 CG ARG A 3 36.122 50.262 38.321 1.00 0.00 C ATOM 47 CD ARG A 3 35.368 49.747 37.091 1.00 0.00 C ATOM 48 NE ARG A 3 35.885 48.418 36.747 1.00 0.00 N ATOM 49 CZ ARG A 3 35.492 47.776 35.639 1.00 0.00 C ATOM 50 NH1 ARG A 3 34.546 48.238 34.820 1.00 0.00 N ATOM 51 NH2 ARG A 3 36.056 46.589 35.356 1.00 0.00 N ATOM 0 H ARG A 3 38.489 52.655 39.435 1.00 0.00 H new ATOM 0 HA ARG A 3 38.148 49.809 40.044 1.00 0.00 H new ATOM 0 HB2 ARG A 3 37.815 51.187 37.379 1.00 0.00 H new ATOM 0 HB3 ARG A 3 37.972 49.455 37.588 1.00 0.00 H new ATOM 0 HG2 ARG A 3 35.941 49.594 39.163 1.00 0.00 H new ATOM 0 HG3 ARG A 3 35.732 51.240 38.601 1.00 0.00 H new ATOM 0 HD2 ARG A 3 34.299 49.695 37.297 1.00 0.00 H new ATOM 0 HD3 ARG A 3 35.498 50.432 36.253 1.00 0.00 H new ATOM 0 HE ARG A 3 36.561 47.972 37.367 1.00 0.00 H new ATOM 0 HH11 ARG A 3 34.082 49.123 35.025 1.00 0.00 H new ATOM 0 HH12 ARG A 3 34.287 47.706 33.989 1.00 0.00 H new ATOM 0 HH21 ARG A 3 36.764 46.199 35.978 1.00 0.00 H new ATOM 0 HH22 ARG A 3 35.776 46.078 34.519 1.00 0.00 H new ATOM 65 N THR A 4 40.411 49.275 39.097 1.00 0.00 N ATOM 66 CA THR A 4 41.776 48.912 38.796 1.00 0.00 C ATOM 67 C THR A 4 41.729 48.223 37.445 1.00 0.00 C ATOM 68 O THR A 4 40.887 47.345 37.263 1.00 0.00 O ATOM 69 CB THR A 4 42.359 47.986 39.868 1.00 0.00 C ATOM 70 OG1 THR A 4 42.182 48.575 41.130 1.00 0.00 O ATOM 71 CG2 THR A 4 43.864 47.742 39.745 1.00 0.00 C ATOM 0 H THR A 4 39.837 48.475 39.364 1.00 0.00 H new ATOM 0 HA THR A 4 42.423 49.789 38.777 1.00 0.00 H new ATOM 0 HB THR A 4 41.836 47.039 39.738 1.00 0.00 H new ATOM 0 HG1 THR A 4 42.552 47.986 41.821 1.00 0.00 H new ATOM 0 HG21 THR A 4 44.191 47.076 40.544 1.00 0.00 H new ATOM 0 HG22 THR A 4 44.081 47.285 38.780 1.00 0.00 H new ATOM 0 HG23 THR A 4 44.394 48.691 39.824 1.00 0.00 H new ATOM 79 N ARG A 5 42.742 48.345 36.584 1.00 0.00 N ATOM 80 CA ARG A 5 43.073 47.437 35.498 1.00 0.00 C ATOM 81 C ARG A 5 44.593 47.358 35.521 1.00 0.00 C ATOM 82 O ARG A 5 45.187 48.340 35.067 1.00 0.00 O ATOM 83 CB ARG A 5 42.441 47.911 34.192 1.00 0.00 C ATOM 84 CG ARG A 5 42.654 46.936 33.035 1.00 0.00 C ATOM 85 CD ARG A 5 42.045 47.446 31.731 1.00 0.00 C ATOM 86 NE ARG A 5 42.532 46.661 30.599 1.00 0.00 N ATOM 87 CZ ARG A 5 42.238 46.994 29.338 1.00 0.00 C ATOM 88 NH1 ARG A 5 41.568 48.076 28.934 1.00 0.00 N ATOM 89 NH2 ARG A 5 42.808 46.204 28.411 1.00 0.00 N ATOM 0 H ARG A 5 43.390 49.131 36.635 1.00 0.00 H new ATOM 0 HA ARG A 5 42.667 46.431 35.604 1.00 0.00 H new ATOM 0 HB2 ARG A 5 41.372 48.056 34.345 1.00 0.00 H new ATOM 0 HB3 ARG A 5 42.860 48.881 33.924 1.00 0.00 H new ATOM 0 HG2 ARG A 5 43.722 46.769 32.894 1.00 0.00 H new ATOM 0 HG3 ARG A 5 42.212 45.972 33.288 1.00 0.00 H new ATOM 0 HD2 ARG A 5 40.958 47.386 31.782 1.00 0.00 H new ATOM 0 HD3 ARG A 5 42.300 48.496 31.590 1.00 0.00 H new ATOM 0 HE ARG A 5 43.110 45.839 30.775 1.00 0.00 H new ATOM 0 HH11 ARG A 5 41.224 48.748 29.620 1.00 0.00 H new ATOM 0 HH12 ARG A 5 41.400 48.230 27.940 1.00 0.00 H new ATOM 0 HH21 ARG A 5 43.406 45.429 28.699 1.00 0.00 H new ATOM 0 HH22 ARG A 5 42.642 46.379 27.420 1.00 0.00 H new ATOM 103 N LYS A 6 45.156 46.232 35.954 1.00 0.00 N ATOM 104 CA LYS A 6 46.498 45.803 35.607 1.00 0.00 C ATOM 105 C LYS A 6 47.527 46.906 35.789 1.00 0.00 C ATOM 106 O LYS A 6 47.938 47.508 34.797 1.00 0.00 O ATOM 107 CB LYS A 6 46.570 44.978 34.337 1.00 0.00 C ATOM 108 CG LYS A 6 45.476 43.916 34.391 1.00 0.00 C ATOM 109 CD LYS A 6 45.449 43.111 33.101 1.00 0.00 C ATOM 110 CE LYS A 6 44.352 42.060 33.302 1.00 0.00 C ATOM 111 NZ LYS A 6 44.428 40.888 32.423 1.00 0.00 N ATOM 0 H LYS A 6 44.674 45.579 36.572 1.00 0.00 H new ATOM 0 HA LYS A 6 46.807 45.065 36.347 1.00 0.00 H new ATOM 0 HB2 LYS A 6 46.437 45.615 33.463 1.00 0.00 H new ATOM 0 HB3 LYS A 6 47.550 44.509 34.244 1.00 0.00 H new ATOM 0 HG2 LYS A 6 45.648 43.251 35.238 1.00 0.00 H new ATOM 0 HG3 LYS A 6 44.508 44.391 34.550 1.00 0.00 H new ATOM 0 HD2 LYS A 6 45.230 43.748 32.244 1.00 0.00 H new ATOM 0 HD3 LYS A 6 46.414 42.641 32.911 1.00 0.00 H new ATOM 0 HE2 LYS A 6 44.386 41.719 34.337 1.00 0.00 H new ATOM 0 HE3 LYS A 6 43.384 42.539 33.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 43.643 40.240 32.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 44.362 41.193 31.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 45.333 40.398 32.575 1.00 0.00 H new ATOM 125 N GLY A 7 47.751 47.396 37.012 1.00 0.00 N ATOM 126 CA GLY A 7 48.603 48.468 37.462 1.00 0.00 C ATOM 127 C GLY A 7 48.096 49.900 37.333 1.00 0.00 C ATOM 128 O GLY A 7 48.625 50.837 37.931 1.00 0.00 O ATOM 0 H GLY A 7 47.265 46.982 37.808 1.00 0.00 H new ATOM 0 HA2 GLY A 7 48.833 48.291 38.513 1.00 0.00 H new ATOM 0 HA3 GLY A 7 49.543 48.398 36.914 1.00 0.00 H new ATOM 132 N ARG A 8 47.111 50.173 36.478 1.00 0.00 N ATOM 133 CA ARG A 8 46.375 51.420 36.364 1.00 0.00 C ATOM 134 C ARG A 8 45.175 51.457 37.293 1.00 0.00 C ATOM 135 O ARG A 8 44.729 50.418 37.762 1.00 0.00 O ATOM 136 CB ARG A 8 45.891 51.687 34.941 1.00 0.00 C ATOM 137 CG ARG A 8 46.982 51.658 33.883 1.00 0.00 C ATOM 138 CD ARG A 8 46.672 52.133 32.466 1.00 0.00 C ATOM 139 NE ARG A 8 46.279 53.529 32.343 1.00 0.00 N ATOM 140 CZ ARG A 8 46.491 54.274 31.249 1.00 0.00 C ATOM 141 NH1 ARG A 8 47.014 53.933 30.061 1.00 0.00 N ATOM 142 NH2 ARG A 8 46.123 55.556 31.407 1.00 0.00 N ATOM 0 H ARG A 8 46.789 49.479 35.804 1.00 0.00 H new ATOM 0 HA ARG A 8 47.084 52.198 36.649 1.00 0.00 H new ATOM 0 HB2 ARG A 8 45.135 50.945 34.684 1.00 0.00 H new ATOM 0 HB3 ARG A 8 45.404 52.662 34.914 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.812 52.259 34.254 1.00 0.00 H new ATOM 0 HG3 ARG A 8 47.340 50.631 33.812 1.00 0.00 H new ATOM 0 HD2 ARG A 8 47.552 51.966 31.845 1.00 0.00 H new ATOM 0 HD3 ARG A 8 45.873 51.512 32.060 1.00 0.00 H new ATOM 0 HE ARG A 8 45.814 53.967 33.138 1.00 0.00 H new ATOM 0 HH11 ARG A 8 47.319 52.974 29.894 1.00 0.00 H new ATOM 0 HH12 ARG A 8 47.106 54.633 29.325 1.00 0.00 H new ATOM 0 HH21 ARG A 8 45.729 55.868 32.295 1.00 0.00 H new ATOM 0 HH22 ARG A 8 46.238 56.218 30.639 1.00 0.00 H new ATOM 156 N ARG A 9 44.825 52.704 37.604 1.00 0.00 N ATOM 157 CA ARG A 9 43.528 52.899 38.234 1.00 0.00 C ATOM 158 C ARG A 9 42.801 54.117 37.667 1.00 0.00 C ATOM 159 O ARG A 9 43.428 55.026 37.126 1.00 0.00 O ATOM 160 CB ARG A 9 43.754 53.174 39.719 1.00 0.00 C ATOM 161 CG ARG A 9 43.463 51.938 40.563 1.00 0.00 C ATOM 162 CD ARG A 9 43.735 52.034 42.058 1.00 0.00 C ATOM 163 NE ARG A 9 43.402 50.767 42.705 1.00 0.00 N ATOM 164 CZ ARG A 9 43.725 50.491 43.974 1.00 0.00 C ATOM 165 NH1 ARG A 9 44.593 51.145 44.759 1.00 0.00 N ATOM 166 NH2 ARG A 9 43.209 49.398 44.528 1.00 0.00 N ATOM 0 H ARG A 9 45.382 53.543 37.442 1.00 0.00 H new ATOM 0 HA ARG A 9 42.931 52.005 38.056 1.00 0.00 H new ATOM 0 HB2 ARG A 9 44.784 53.492 39.879 1.00 0.00 H new ATOM 0 HB3 ARG A 9 43.113 53.995 40.040 1.00 0.00 H new ATOM 0 HG2 ARG A 9 42.414 51.676 40.427 1.00 0.00 H new ATOM 0 HG3 ARG A 9 44.052 51.112 40.165 1.00 0.00 H new ATOM 0 HD2 ARG A 9 44.783 52.277 42.231 1.00 0.00 H new ATOM 0 HD3 ARG A 9 43.145 52.841 42.493 1.00 0.00 H new ATOM 0 HE ARG A 9 42.901 50.061 42.165 1.00 0.00 H new ATOM 0 HH11 ARG A 9 45.095 51.956 44.399 1.00 0.00 H new ATOM 0 HH12 ARG A 9 44.751 50.831 45.717 1.00 0.00 H new ATOM 0 HH21 ARG A 9 42.586 48.798 43.987 1.00 0.00 H new ATOM 0 HH22 ARG A 9 43.436 49.160 45.494 1.00 0.00 H new ATOM 180 N ILE A 10 41.477 54.180 37.858 1.00 0.00 N ATOM 181 CA ILE A 10 40.640 55.200 37.268 1.00 0.00 C ATOM 182 C ILE A 10 39.391 55.389 38.110 1.00 0.00 C ATOM 183 O ILE A 10 38.846 54.392 38.579 1.00 0.00 O ATOM 184 CB ILE A 10 40.181 54.948 35.830 1.00 0.00 C ATOM 185 CG1 ILE A 10 39.612 56.132 35.060 1.00 0.00 C ATOM 186 CG2 ILE A 10 39.294 53.716 35.799 1.00 0.00 C ATOM 187 CD1 ILE A 10 39.455 55.840 33.561 1.00 0.00 C ATOM 0 H ILE A 10 40.964 53.512 38.434 1.00 0.00 H new ATOM 0 HA ILE A 10 41.282 56.081 37.241 1.00 0.00 H new ATOM 0 HB ILE A 10 41.091 54.767 35.258 1.00 0.00 H new ATOM 0 HG12 ILE A 10 38.642 56.400 35.478 1.00 0.00 H new ATOM 0 HG13 ILE A 10 40.265 56.995 35.192 1.00 0.00 H new ATOM 0 HG21 ILE A 10 38.964 53.531 34.777 1.00 0.00 H new ATOM 0 HG22 ILE A 10 39.855 52.854 36.160 1.00 0.00 H new ATOM 0 HG23 ILE A 10 38.425 53.877 36.438 1.00 0.00 H new ATOM 0 HD11 ILE A 10 39.046 56.717 33.060 1.00 0.00 H new ATOM 0 HD12 ILE A 10 40.428 55.599 33.133 1.00 0.00 H new ATOM 0 HD13 ILE A 10 38.779 54.996 33.424 1.00 0.00 H new ATOM 199 N ARG A 11 39.028 56.613 38.496 1.00 0.00 N ATOM 200 CA ARG A 11 37.852 57.000 39.263 1.00 0.00 C ATOM 201 C ARG A 11 36.586 57.046 38.417 1.00 0.00 C ATOM 202 O ARG A 11 36.517 57.540 37.296 1.00 0.00 O ATOM 203 CB ARG A 11 38.042 58.371 39.918 1.00 0.00 C ATOM 204 CG ARG A 11 39.216 58.591 40.856 1.00 0.00 C ATOM 205 CD ARG A 11 39.423 59.867 41.671 1.00 0.00 C ATOM 206 NE ARG A 11 40.203 60.876 40.954 1.00 0.00 N ATOM 207 CZ ARG A 11 40.886 61.905 41.480 1.00 0.00 C ATOM 208 NH1 ARG A 11 40.860 62.103 42.803 1.00 0.00 N ATOM 209 NH2 ARG A 11 41.666 62.646 40.681 1.00 0.00 N ATOM 0 H ARG A 11 39.599 57.424 38.258 1.00 0.00 H new ATOM 0 HA ARG A 11 37.735 56.230 40.026 1.00 0.00 H new ATOM 0 HB2 ARG A 11 38.119 59.108 39.119 1.00 0.00 H new ATOM 0 HB3 ARG A 11 37.132 58.597 40.474 1.00 0.00 H new ATOM 0 HG2 ARG A 11 39.192 57.771 41.573 1.00 0.00 H new ATOM 0 HG3 ARG A 11 40.116 58.463 40.255 1.00 0.00 H new ATOM 0 HD2 ARG A 11 38.452 60.285 41.936 1.00 0.00 H new ATOM 0 HD3 ARG A 11 39.928 59.619 42.604 1.00 0.00 H new ATOM 0 HE ARG A 11 40.231 60.787 39.938 1.00 0.00 H new ATOM 0 HH11 ARG A 11 40.325 61.475 43.402 1.00 0.00 H new ATOM 0 HH12 ARG A 11 41.376 62.882 43.212 1.00 0.00 H new ATOM 0 HH21 ARG A 11 41.735 62.425 39.688 1.00 0.00 H new ATOM 0 HH22 ARG A 11 42.191 63.431 41.066 1.00 0.00 H new ATOM 223 N ILE A 12 35.527 56.630 39.101 1.00 0.00 N ATOM 224 CA ILE A 12 34.121 56.797 38.776 1.00 0.00 C ATOM 225 C ILE A 12 33.283 57.330 39.934 1.00 0.00 C ATOM 226 O ILE A 12 32.621 56.565 40.630 1.00 0.00 O ATOM 227 CB ILE A 12 33.493 55.603 38.069 1.00 0.00 C ATOM 228 CG1 ILE A 12 34.017 54.329 38.730 1.00 0.00 C ATOM 229 CG2 ILE A 12 33.698 55.698 36.554 1.00 0.00 C ATOM 230 CD1 ILE A 12 33.215 53.058 38.473 1.00 0.00 C ATOM 0 H ILE A 12 35.645 56.121 39.977 1.00 0.00 H new ATOM 0 HA ILE A 12 34.112 57.590 38.028 1.00 0.00 H new ATOM 0 HB ILE A 12 32.409 55.588 38.182 1.00 0.00 H new ATOM 0 HG12 ILE A 12 35.040 54.163 38.391 1.00 0.00 H new ATOM 0 HG13 ILE A 12 34.061 54.495 39.806 1.00 0.00 H new ATOM 0 HG21 ILE A 12 33.241 54.835 36.070 1.00 0.00 H new ATOM 0 HG22 ILE A 12 33.234 56.611 36.181 1.00 0.00 H new ATOM 0 HG23 ILE A 12 34.765 55.716 36.332 1.00 0.00 H new ATOM 0 HD11 ILE A 12 33.683 52.221 38.992 1.00 0.00 H new ATOM 0 HD12 ILE A 12 32.197 53.190 38.840 1.00 0.00 H new ATOM 0 HD13 ILE A 12 33.191 52.853 37.403 1.00 0.00 H new