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+ -164:sc= 0.497 (180deg=0.355) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00468) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 34.900 57.849 41.261 1.00 0.00 N ATOM 2 CA ARG A 1 35.528 56.680 41.829 1.00 0.00 C ATOM 3 C ARG A 1 36.895 56.464 41.179 1.00 0.00 C ATOM 4 O ARG A 1 37.210 56.958 40.108 1.00 0.00 O ATOM 5 CB ARG A 1 34.545 55.516 41.743 1.00 0.00 C ATOM 6 CG ARG A 1 33.694 55.272 42.979 1.00 0.00 C ATOM 7 CD ARG A 1 32.823 54.030 42.788 1.00 0.00 C ATOM 8 NE ARG A 1 32.062 53.757 44.009 1.00 0.00 N ATOM 9 CZ ARG A 1 31.183 52.763 44.209 1.00 0.00 C ATOM 10 NH1 ARG A 1 31.128 51.760 43.310 1.00 0.00 N ATOM 11 NH2 ARG A 1 30.431 52.734 45.314 1.00 0.00 N ATOM 0 H1 ARG A 1 34.115 58.153 41.872 1.00 0.00 H new ATOM 0 H2 ARG A 1 35.598 58.616 41.186 1.00 0.00 H new ATOM 0 H3 ARG A 1 34.533 57.621 40.315 1.00 0.00 H new ATOM 0 HA ARG A 1 35.752 56.794 42.890 1.00 0.00 H new ATOM 0 HB2 ARG A 1 33.880 55.689 40.897 1.00 0.00 H new ATOM 0 HB3 ARG A 1 35.106 54.607 41.527 1.00 0.00 H new ATOM 0 HG2 ARG A 1 34.336 55.144 43.851 1.00 0.00 H new ATOM 0 HG3 ARG A 1 33.064 56.140 43.172 1.00 0.00 H new ATOM 0 HD2 ARG A 1 32.141 54.180 41.951 1.00 0.00 H new ATOM 0 HD3 ARG A 1 33.448 53.172 42.540 1.00 0.00 H new ATOM 0 HE ARG A 1 32.217 54.391 44.793 1.00 0.00 H new ATOM 0 HH11 ARG A 1 31.747 51.768 42.499 1.00 0.00 H new ATOM 0 HH12 ARG A 1 30.468 50.993 43.441 1.00 0.00 H new ATOM 0 HH21 ARG A 1 30.523 53.471 46.013 1.00 0.00 H new ATOM 0 HH22 ARG A 1 29.765 51.975 45.458 1.00 0.00 H new ATOM 25 N VAL A 2 37.808 55.712 41.797 1.00 0.00 N ATOM 26 CA VAL A 2 39.088 55.283 41.270 1.00 0.00 C ATOM 27 C VAL A 2 39.138 53.768 41.454 1.00 0.00 C ATOM 28 O VAL A 2 38.792 53.201 42.491 1.00 0.00 O ATOM 29 CB VAL A 2 40.233 55.965 42.010 1.00 0.00 C ATOM 30 CG1 VAL A 2 40.398 55.619 43.491 1.00 0.00 C ATOM 31 CG2 VAL A 2 41.559 55.832 41.272 1.00 0.00 C ATOM 0 H VAL A 2 37.653 55.367 42.744 1.00 0.00 H new ATOM 0 HA VAL A 2 39.196 55.553 40.219 1.00 0.00 H new ATOM 0 HB VAL A 2 39.921 57.009 42.012 1.00 0.00 H new ATOM 0 HG11 VAL A 2 41.246 56.168 43.901 1.00 0.00 H new ATOM 0 HG12 VAL A 2 39.492 55.893 44.032 1.00 0.00 H new ATOM 0 HG13 VAL A 2 40.574 54.549 43.597 1.00 0.00 H new ATOM 0 HG21 VAL A 2 42.343 56.334 41.839 1.00 0.00 H new ATOM 0 HG22 VAL A 2 41.810 54.777 41.162 1.00 0.00 H new ATOM 0 HG23 VAL A 2 41.474 56.290 40.286 1.00 0.00 H new ATOM 41 N ARG A 3 39.606 53.059 40.429 1.00 0.00 N ATOM 42 CA ARG A 3 39.817 51.625 40.481 1.00 0.00 C ATOM 43 C ARG A 3 41.196 51.336 39.914 1.00 0.00 C ATOM 44 O ARG A 3 41.850 52.238 39.418 1.00 0.00 O ATOM 45 CB ARG A 3 38.617 50.950 39.816 1.00 0.00 C ATOM 46 CG ARG A 3 37.330 50.831 40.626 1.00 0.00 C ATOM 47 CD ARG A 3 37.402 50.029 41.920 1.00 0.00 C ATOM 48 NE ARG A 3 36.113 50.145 42.604 1.00 0.00 N ATOM 49 CZ ARG A 3 35.610 51.150 43.327 1.00 0.00 C ATOM 50 NH1 ARG A 3 36.212 52.321 43.565 1.00 0.00 N ATOM 51 NH2 ARG A 3 34.453 50.918 43.972 1.00 0.00 N ATOM 0 H ARG A 3 39.851 53.475 39.530 1.00 0.00 H new ATOM 0 HA ARG A 3 39.844 51.201 41.485 1.00 0.00 H new ATOM 0 HB2 ARG A 3 38.388 51.498 38.902 1.00 0.00 H new ATOM 0 HB3 ARG A 3 38.920 49.946 39.518 1.00 0.00 H new ATOM 0 HG2 ARG A 3 36.988 51.837 40.869 1.00 0.00 H new ATOM 0 HG3 ARG A 3 36.569 50.380 39.989 1.00 0.00 H new ATOM 0 HD2 ARG A 3 37.626 48.984 41.707 1.00 0.00 H new ATOM 0 HD3 ARG A 3 38.204 50.404 42.555 1.00 0.00 H new ATOM 0 HE ARG A 3 35.504 49.332 42.515 1.00 0.00 H new ATOM 0 HH11 ARG A 3 37.138 52.506 43.180 1.00 0.00 H new ATOM 0 HH12 ARG A 3 35.745 53.029 44.132 1.00 0.00 H new ATOM 0 HH21 ARG A 3 34.001 50.007 43.896 1.00 0.00 H new ATOM 0 HH22 ARG A 3 34.028 51.653 44.537 1.00 0.00 H new ATOM 65 N THR A 4 41.620 50.081 39.729 1.00 0.00 N ATOM 66 CA THR A 4 42.713 49.601 38.896 1.00 0.00 C ATOM 67 C THR A 4 42.165 48.989 37.619 1.00 0.00 C ATOM 68 O THR A 4 41.114 48.356 37.570 1.00 0.00 O ATOM 69 CB THR A 4 43.513 48.600 39.717 1.00 0.00 C ATOM 70 OG1 THR A 4 44.004 49.258 40.863 1.00 0.00 O ATOM 71 CG2 THR A 4 44.744 48.160 38.917 1.00 0.00 C ATOM 0 H THR A 4 41.158 49.307 40.207 1.00 0.00 H new ATOM 0 HA THR A 4 43.368 50.418 38.593 1.00 0.00 H new ATOM 0 HB THR A 4 42.878 47.751 39.969 1.00 0.00 H new ATOM 0 HG1 THR A 4 44.521 48.627 41.406 1.00 0.00 H new ATOM 0 HG21 THR A 4 45.320 47.443 39.501 1.00 0.00 H new ATOM 0 HG22 THR A 4 44.425 47.695 37.984 1.00 0.00 H new ATOM 0 HG23 THR A 4 45.364 49.029 38.696 1.00 0.00 H new ATOM 79 N ARG A 5 42.842 49.025 36.464 1.00 0.00 N ATOM 80 CA ARG A 5 42.697 48.200 35.280 1.00 0.00 C ATOM 81 C ARG A 5 43.988 47.612 34.744 1.00 0.00 C ATOM 82 O ARG A 5 44.683 48.267 33.965 1.00 0.00 O ATOM 83 CB ARG A 5 41.844 48.852 34.196 1.00 0.00 C ATOM 84 CG ARG A 5 41.656 48.016 32.938 1.00 0.00 C ATOM 85 CD ARG A 5 40.948 48.742 31.796 1.00 0.00 C ATOM 86 NE ARG A 5 39.567 49.100 32.094 1.00 0.00 N ATOM 87 CZ ARG A 5 38.542 49.036 31.228 1.00 0.00 C ATOM 88 NH1 ARG A 5 38.793 48.853 29.928 1.00 0.00 N ATOM 89 NH2 ARG A 5 37.301 49.431 31.541 1.00 0.00 N ATOM 0 H ARG A 5 43.584 49.712 36.333 1.00 0.00 H new ATOM 0 HA ARG A 5 42.138 47.333 35.633 1.00 0.00 H new ATOM 0 HB2 ARG A 5 40.863 49.079 34.614 1.00 0.00 H new ATOM 0 HB3 ARG A 5 42.300 49.802 33.918 1.00 0.00 H new ATOM 0 HG2 ARG A 5 42.633 47.682 32.589 1.00 0.00 H new ATOM 0 HG3 ARG A 5 41.086 47.122 33.192 1.00 0.00 H new ATOM 0 HD2 ARG A 5 41.504 49.647 31.553 1.00 0.00 H new ATOM 0 HD3 ARG A 5 40.966 48.109 30.909 1.00 0.00 H new ATOM 0 HE ARG A 5 39.362 49.426 33.038 1.00 0.00 H new ATOM 0 HH11 ARG A 5 39.755 48.763 29.602 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.022 48.803 29.262 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.102 49.800 32.471 1.00 0.00 H new ATOM 0 HH22 ARG A 5 36.555 49.363 30.849 1.00 0.00 H new ATOM 103 N LYS A 6 44.314 46.437 35.298 1.00 0.00 N ATOM 104 CA LYS A 6 45.564 45.753 35.034 1.00 0.00 C ATOM 105 C LYS A 6 46.721 46.579 35.571 1.00 0.00 C ATOM 106 O LYS A 6 47.508 47.082 34.768 1.00 0.00 O ATOM 107 CB LYS A 6 45.549 45.106 33.658 1.00 0.00 C ATOM 108 CG LYS A 6 44.426 44.079 33.490 1.00 0.00 C ATOM 109 CD LYS A 6 44.599 43.397 32.131 1.00 0.00 C ATOM 110 CE LYS A 6 43.395 42.622 31.597 1.00 0.00 C ATOM 111 NZ LYS A 6 42.912 41.634 32.578 1.00 0.00 N ATOM 0 H LYS A 6 43.704 45.939 35.947 1.00 0.00 H new ATOM 0 HA LYS A 6 45.736 44.841 35.605 1.00 0.00 H new ATOM 0 HB2 LYS A 6 45.441 45.881 32.900 1.00 0.00 H new ATOM 0 HB3 LYS A 6 46.508 44.619 33.481 1.00 0.00 H new ATOM 0 HG2 LYS A 6 44.462 43.342 34.292 1.00 0.00 H new ATOM 0 HG3 LYS A 6 43.453 44.567 33.549 1.00 0.00 H new ATOM 0 HD2 LYS A 6 44.866 44.159 31.399 1.00 0.00 H new ATOM 0 HD3 LYS A 6 45.443 42.711 32.199 1.00 0.00 H new ATOM 0 HE2 LYS A 6 42.592 43.318 31.354 1.00 0.00 H new ATOM 0 HE3 LYS A 6 43.668 42.114 30.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 42.116 41.102 32.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 43.682 40.977 32.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 42.597 42.125 33.439 1.00 0.00 H new ATOM 125 N GLY A 7 46.891 46.828 36.870 1.00 0.00 N ATOM 126 CA GLY A 7 48.083 47.521 37.321 1.00 0.00 C ATOM 127 C GLY A 7 48.042 49.045 37.281 1.00 0.00 C ATOM 128 O GLY A 7 48.818 49.629 38.026 1.00 0.00 O ATOM 0 H GLY A 7 46.235 46.566 37.605 1.00 0.00 H new ATOM 0 HA2 GLY A 7 48.290 47.212 38.346 1.00 0.00 H new ATOM 0 HA3 GLY A 7 48.923 47.186 36.712 1.00 0.00 H new ATOM 132 N ARG A 8 47.081 49.637 36.557 1.00 0.00 N ATOM 133 CA ARG A 8 47.059 51.052 36.268 1.00 0.00 C ATOM 134 C ARG A 8 45.830 51.743 36.833 1.00 0.00 C ATOM 135 O ARG A 8 44.754 51.157 36.894 1.00 0.00 O ATOM 136 CB ARG A 8 47.457 51.407 34.835 1.00 0.00 C ATOM 137 CG ARG A 8 46.813 50.739 33.626 1.00 0.00 C ATOM 138 CD ARG A 8 47.593 51.000 32.338 1.00 0.00 C ATOM 139 NE ARG A 8 47.329 52.349 31.835 1.00 0.00 N ATOM 140 CZ ARG A 8 48.105 53.190 31.139 1.00 0.00 C ATOM 141 NH1 ARG A 8 49.376 52.884 30.836 1.00 0.00 N ATOM 142 NH2 ARG A 8 47.668 54.374 30.676 1.00 0.00 N ATOM 0 H ARG A 8 46.293 49.127 36.157 1.00 0.00 H new ATOM 0 HA ARG A 8 47.879 51.501 36.829 1.00 0.00 H new ATOM 0 HB2 ARG A 8 47.299 52.480 34.722 1.00 0.00 H new ATOM 0 HB3 ARG A 8 48.530 51.233 34.755 1.00 0.00 H new ATOM 0 HG2 ARG A 8 46.749 49.665 33.798 1.00 0.00 H new ATOM 0 HG3 ARG A 8 45.793 51.105 33.511 1.00 0.00 H new ATOM 0 HD2 ARG A 8 48.660 50.878 32.523 1.00 0.00 H new ATOM 0 HD3 ARG A 8 47.314 50.265 31.583 1.00 0.00 H new ATOM 0 HE ARG A 8 46.399 52.708 32.050 1.00 0.00 H new ATOM 0 HH11 ARG A 8 49.772 51.993 31.137 1.00 0.00 H new ATOM 0 HH12 ARG A 8 49.946 53.542 30.305 1.00 0.00 H new ATOM 0 HH21 ARG A 8 46.706 54.666 30.850 1.00 0.00 H new ATOM 0 HH22 ARG A 8 48.298 54.980 30.151 1.00 0.00 H new ATOM 156 N ARG A 9 46.019 52.997 37.250 1.00 0.00 N ATOM 157 CA ARG A 9 45.003 53.793 37.911 1.00 0.00 C ATOM 158 C ARG A 9 43.978 54.213 36.863 1.00 0.00 C ATOM 159 O ARG A 9 44.403 54.816 35.876 1.00 0.00 O ATOM 160 CB ARG A 9 45.573 54.957 38.719 1.00 0.00 C ATOM 161 CG ARG A 9 44.455 55.689 39.461 1.00 0.00 C ATOM 162 CD ARG A 9 44.901 56.811 40.394 1.00 0.00 C ATOM 163 NE ARG A 9 45.537 57.909 39.668 1.00 0.00 N ATOM 164 CZ ARG A 9 46.513 58.746 40.039 1.00 0.00 C ATOM 165 NH1 ARG A 9 46.734 59.151 41.301 1.00 0.00 N ATOM 166 NH2 ARG A 9 47.135 59.427 39.060 1.00 0.00 N ATOM 0 H ARG A 9 46.904 53.490 37.131 1.00 0.00 H new ATOM 0 HA ARG A 9 44.506 53.189 38.670 1.00 0.00 H new ATOM 0 HB2 ARG A 9 46.310 54.587 39.432 1.00 0.00 H new ATOM 0 HB3 ARG A 9 46.092 55.649 38.055 1.00 0.00 H new ATOM 0 HG2 ARG A 9 43.768 56.106 38.724 1.00 0.00 H new ATOM 0 HG3 ARG A 9 43.893 54.959 40.044 1.00 0.00 H new ATOM 0 HD2 ARG A 9 44.039 57.191 40.942 1.00 0.00 H new ATOM 0 HD3 ARG A 9 45.598 56.413 41.132 1.00 0.00 H new ATOM 0 HE ARG A 9 45.179 58.062 38.725 1.00 0.00 H new ATOM 0 HH11 ARG A 9 46.135 58.817 42.056 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.501 59.792 41.504 1.00 0.00 H new ATOM 0 HH21 ARG A 9 46.856 59.293 38.088 1.00 0.00 H new ATOM 0 HH22 ARG A 9 47.886 60.078 39.289 1.00 0.00 H new ATOM 180 N ILE A 10 42.673 54.093 37.121 1.00 0.00 N ATOM 181 CA ILE A 10 41.625 54.612 36.263 1.00 0.00 C ATOM 182 C ILE A 10 40.519 55.243 37.105 1.00 0.00 C ATOM 183 O ILE A 10 40.004 54.576 37.998 1.00 0.00 O ATOM 184 CB ILE A 10 41.148 53.479 35.371 1.00 0.00 C ATOM 185 CG1 ILE A 10 40.208 53.965 34.272 1.00 0.00 C ATOM 186 CG2 ILE A 10 40.625 52.235 36.085 1.00 0.00 C ATOM 187 CD1 ILE A 10 39.874 53.012 33.116 1.00 0.00 C ATOM 0 H ILE A 10 42.317 53.621 37.952 1.00 0.00 H new ATOM 0 HA ILE A 10 41.991 55.412 35.619 1.00 0.00 H new ATOM 0 HB ILE A 10 42.063 53.125 34.896 1.00 0.00 H new ATOM 0 HG12 ILE A 10 39.269 54.255 34.744 1.00 0.00 H new ATOM 0 HG13 ILE A 10 40.641 54.868 33.842 1.00 0.00 H new ATOM 0 HG21 ILE A 10 40.314 51.496 35.347 1.00 0.00 H new ATOM 0 HG22 ILE A 10 41.414 51.815 36.709 1.00 0.00 H new ATOM 0 HG23 ILE A 10 39.773 52.505 36.710 1.00 0.00 H new ATOM 0 HD11 ILE A 10 39.196 53.507 32.421 1.00 0.00 H new ATOM 0 HD12 ILE A 10 40.791 52.737 32.595 1.00 0.00 H new ATOM 0 HD13 ILE A 10 39.398 52.114 33.510 1.00 0.00 H new ATOM 199 N ARG A 11 40.213 56.490 36.753 1.00 0.00 N ATOM 200 CA ARG A 11 39.042 57.216 37.189 1.00 0.00 C ATOM 201 C ARG A 11 37.784 56.593 36.598 1.00 0.00 C ATOM 202 O ARG A 11 37.687 56.278 35.417 1.00 0.00 O ATOM 203 CB ARG A 11 39.208 58.689 36.807 1.00 0.00 C ATOM 204 CG ARG A 11 40.582 59.154 37.295 1.00 0.00 C ATOM 205 CD ARG A 11 40.658 60.635 37.640 1.00 0.00 C ATOM 206 NE ARG A 11 41.758 60.962 38.535 1.00 0.00 N ATOM 207 CZ ARG A 11 43.081 61.027 38.304 1.00 0.00 C ATOM 208 NH1 ARG A 11 43.545 61.236 37.063 1.00 0.00 N ATOM 209 NH2 ARG A 11 43.950 60.843 39.306 1.00 0.00 N ATOM 0 H ARG A 11 40.806 57.038 36.129 1.00 0.00 H new ATOM 0 HA ARG A 11 38.935 57.157 38.272 1.00 0.00 H new ATOM 0 HB2 ARG A 11 39.125 58.814 35.727 1.00 0.00 H new ATOM 0 HB3 ARG A 11 38.420 59.291 37.259 1.00 0.00 H new ATOM 0 HG2 ARG A 11 40.857 58.574 38.176 1.00 0.00 H new ATOM 0 HG3 ARG A 11 41.321 58.934 36.525 1.00 0.00 H new ATOM 0 HD2 ARG A 11 40.764 61.210 36.720 1.00 0.00 H new ATOM 0 HD3 ARG A 11 39.720 60.942 38.102 1.00 0.00 H new ATOM 0 HE ARG A 11 41.480 61.177 39.493 1.00 0.00 H new ATOM 0 HH11 ARG A 11 42.893 61.347 36.287 1.00 0.00 H new ATOM 0 HH12 ARG A 11 44.550 61.284 36.896 1.00 0.00 H new ATOM 0 HH21 ARG A 11 43.609 60.653 40.248 1.00 0.00 H new ATOM 0 HH22 ARG A 11 44.953 60.893 39.127 1.00 0.00 H new ATOM 223 N ILE A 12 36.794 56.406 37.474 1.00 0.00 N ATOM 224 CA ILE A 12 35.506 55.814 37.154 1.00 0.00 C ATOM 225 C ILE A 12 34.566 56.951 37.522 1.00 0.00 C ATOM 226 O ILE A 12 33.927 56.841 38.565 1.00 0.00 O ATOM 227 CB ILE A 12 35.371 54.566 38.030 1.00 0.00 C ATOM 228 CG1 ILE A 12 36.502 53.555 38.144 1.00 0.00 C ATOM 229 CG2 ILE A 12 34.045 53.870 37.723 1.00 0.00 C ATOM 230 CD1 ILE A 12 36.876 52.978 36.774 1.00 0.00 C ATOM 0 H ILE A 12 36.876 56.673 38.455 1.00 0.00 H new ATOM 0 HA ILE A 12 35.328 55.478 36.132 1.00 0.00 H new ATOM 0 HB ILE A 12 35.422 55.001 39.028 1.00 0.00 H new ATOM 0 HG12 ILE A 12 37.375 54.032 38.590 1.00 0.00 H new ATOM 0 HG13 ILE A 12 36.204 52.747 38.812 1.00 0.00 H new ATOM 0 HG21 ILE A 12 33.948 52.981 38.346 1.00 0.00 H new ATOM 0 HG22 ILE A 12 33.220 54.551 37.931 1.00 0.00 H new ATOM 0 HG23 ILE A 12 34.021 53.581 36.672 1.00 0.00 H new ATOM 0 HD11 ILE A 12 37.687 52.259 36.891 1.00 0.00 H new ATOM 0 HD12 ILE A 12 36.009 52.480 36.340 1.00 0.00 H new ATOM 0 HD13 ILE A 12 37.198 53.784 36.115 1.00 0.00 H new