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+ -166:sc= 0.636 (180deg=0.44) 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 61.611 43.535 1.00 0.00 N ATOM 2 CA ARG A 1 45.530 60.238 43.984 1.00 0.00 C ATOM 3 C ARG A 1 45.797 59.403 42.739 1.00 0.00 C ATOM 4 O ARG A 1 45.709 59.856 41.595 1.00 0.00 O ATOM 5 CB ARG A 1 44.374 59.835 44.888 1.00 0.00 C ATOM 6 CG ARG A 1 44.524 60.533 46.235 1.00 0.00 C ATOM 7 CD ARG A 1 43.445 59.936 47.127 1.00 0.00 C ATOM 8 NE ARG A 1 43.463 60.475 48.483 1.00 0.00 N ATOM 9 CZ ARG A 1 42.557 60.174 49.414 1.00 0.00 C ATOM 10 NH1 ARG A 1 41.618 59.255 49.155 1.00 0.00 N ATOM 11 NH2 ARG A 1 42.683 60.736 50.626 1.00 0.00 N ATOM 0 H1 ARG A 1 45.430 62.251 44.353 1.00 0.00 H new ATOM 0 H2 ARG A 1 46.138 61.843 42.864 1.00 0.00 H new ATOM 0 H3 ARG A 1 44.456 61.723 43.066 1.00 0.00 H new ATOM 0 HA ARG A 1 46.383 60.075 44.643 1.00 0.00 H new ATOM 0 HB2 ARG A 1 43.424 60.108 44.427 1.00 0.00 H new ATOM 0 HB3 ARG A 1 44.363 58.754 45.024 1.00 0.00 H new ATOM 0 HG2 ARG A 1 45.516 60.366 46.655 1.00 0.00 H new ATOM 0 HG3 ARG A 1 44.397 61.611 46.134 1.00 0.00 H new ATOM 0 HD2 ARG A 1 42.468 60.123 46.681 1.00 0.00 H new ATOM 0 HD3 ARG A 1 43.574 58.855 47.170 1.00 0.00 H new ATOM 0 HE ARG A 1 44.213 61.120 48.733 1.00 0.00 H new ATOM 0 HH11 ARG A 1 41.598 58.788 48.248 1.00 0.00 H new ATOM 0 HH12 ARG A 1 40.923 59.022 49.864 1.00 0.00 H new ATOM 0 HH21 ARG A 1 43.456 61.374 50.814 1.00 0.00 H new ATOM 0 HH22 ARG A 1 42.006 60.525 51.359 1.00 0.00 H new ATOM 25 N VAL A 2 46.284 58.164 42.880 1.00 0.00 N ATOM 26 CA VAL A 2 46.583 57.206 41.845 1.00 0.00 C ATOM 27 C VAL A 2 45.967 55.852 42.151 1.00 0.00 C ATOM 28 O VAL A 2 45.987 55.460 43.312 1.00 0.00 O ATOM 29 CB VAL A 2 48.083 57.054 41.604 1.00 0.00 C ATOM 30 CG1 VAL A 2 48.689 58.298 40.967 1.00 0.00 C ATOM 31 CG2 VAL A 2 48.923 56.592 42.791 1.00 0.00 C ATOM 0 H VAL A 2 46.491 57.789 43.805 1.00 0.00 H new ATOM 0 HA VAL A 2 46.139 57.598 40.930 1.00 0.00 H new ATOM 0 HB VAL A 2 48.129 56.222 40.902 1.00 0.00 H new ATOM 0 HG11 VAL A 2 49.757 58.145 40.814 1.00 0.00 H new ATOM 0 HG12 VAL A 2 48.208 58.486 40.007 1.00 0.00 H new ATOM 0 HG13 VAL A 2 48.536 59.154 41.624 1.00 0.00 H new ATOM 0 HG21 VAL A 2 49.969 56.523 42.492 1.00 0.00 H new ATOM 0 HG22 VAL A 2 48.825 57.308 43.607 1.00 0.00 H new ATOM 0 HG23 VAL A 2 48.576 55.614 43.124 1.00 0.00 H new ATOM 41 N ARG A 3 45.458 55.111 41.166 1.00 0.00 N ATOM 42 CA ARG A 3 45.039 53.735 41.270 1.00 0.00 C ATOM 43 C ARG A 3 45.602 52.787 40.221 1.00 0.00 C ATOM 44 O ARG A 3 45.758 53.210 39.070 1.00 0.00 O ATOM 45 CB ARG A 3 43.525 53.605 41.419 1.00 0.00 C ATOM 46 CG ARG A 3 42.750 54.021 40.167 1.00 0.00 C ATOM 47 CD ARG A 3 41.257 53.997 40.456 1.00 0.00 C ATOM 48 NE ARG A 3 40.757 52.633 40.580 1.00 0.00 N ATOM 49 CZ ARG A 3 39.731 52.187 41.323 1.00 0.00 C ATOM 50 NH1 ARG A 3 38.993 53.049 42.040 1.00 0.00 N ATOM 51 NH2 ARG A 3 39.333 50.921 41.443 1.00 0.00 N ATOM 0 H ARG A 3 45.325 55.487 40.227 1.00 0.00 H new ATOM 0 HA ARG A 3 45.501 53.392 42.196 1.00 0.00 H new ATOM 0 HB2 ARG A 3 43.279 52.571 41.662 1.00 0.00 H new ATOM 0 HB3 ARG A 3 43.197 54.216 42.260 1.00 0.00 H new ATOM 0 HG2 ARG A 3 43.054 55.020 39.855 1.00 0.00 H new ATOM 0 HG3 ARG A 3 42.982 53.346 39.343 1.00 0.00 H new ATOM 0 HD2 ARG A 3 41.055 54.544 41.377 1.00 0.00 H new ATOM 0 HD3 ARG A 3 40.723 54.510 39.656 1.00 0.00 H new ATOM 0 HE ARG A 3 41.249 51.927 40.032 1.00 0.00 H new ATOM 0 HH11 ARG A 3 39.211 54.045 42.021 1.00 0.00 H new ATOM 0 HH12 ARG A 3 38.214 52.708 42.603 1.00 0.00 H new ATOM 0 HH21 ARG A 3 39.825 50.182 40.940 1.00 0.00 H new ATOM 0 HH22 ARG A 3 38.537 50.691 42.038 1.00 0.00 H new ATOM 65 N THR A 4 45.954 51.552 40.558 1.00 0.00 N ATOM 66 CA THR A 4 46.227 50.516 39.587 1.00 0.00 C ATOM 67 C THR A 4 44.979 50.054 38.835 1.00 0.00 C ATOM 68 O THR A 4 43.935 49.732 39.397 1.00 0.00 O ATOM 69 CB THR A 4 46.775 49.296 40.321 1.00 0.00 C ATOM 70 OG1 THR A 4 47.867 49.541 41.169 1.00 0.00 O ATOM 71 CG2 THR A 4 47.255 48.230 39.340 1.00 0.00 C ATOM 0 H THR A 4 46.057 51.245 41.525 1.00 0.00 H new ATOM 0 HA THR A 4 46.930 50.936 38.868 1.00 0.00 H new ATOM 0 HB THR A 4 45.925 48.976 40.924 1.00 0.00 H new ATOM 0 HG1 THR A 4 48.145 48.703 41.594 1.00 0.00 H new ATOM 0 HG21 THR A 4 47.640 47.373 39.893 1.00 0.00 H new ATOM 0 HG22 THR A 4 46.423 47.912 38.712 1.00 0.00 H new ATOM 0 HG23 THR A 4 48.046 48.642 38.713 1.00 0.00 H new ATOM 79 N ARG A 5 45.147 50.013 37.511 1.00 0.00 N ATOM 80 CA ARG A 5 44.100 49.484 36.662 1.00 0.00 C ATOM 81 C ARG A 5 44.628 48.978 35.318 1.00 0.00 C ATOM 82 O ARG A 5 45.344 49.725 34.657 1.00 0.00 O ATOM 83 CB ARG A 5 42.946 50.463 36.514 1.00 0.00 C ATOM 84 CG ARG A 5 41.707 49.740 35.992 1.00 0.00 C ATOM 85 CD ARG A 5 40.533 50.722 36.057 1.00 0.00 C ATOM 86 NE ARG A 5 40.399 51.594 34.887 1.00 0.00 N ATOM 87 CZ ARG A 5 39.297 52.258 34.543 1.00 0.00 C ATOM 88 NH1 ARG A 5 38.362 52.608 35.436 1.00 0.00 N ATOM 89 NH2 ARG A 5 39.139 52.481 33.225 1.00 0.00 N ATOM 0 H ARG A 5 45.982 50.334 37.021 1.00 0.00 H new ATOM 0 HA ARG A 5 43.699 48.605 37.167 1.00 0.00 H new ATOM 0 HB2 ARG A 5 42.727 50.927 37.476 1.00 0.00 H new ATOM 0 HB3 ARG A 5 43.224 51.264 35.829 1.00 0.00 H new ATOM 0 HG2 ARG A 5 41.865 49.400 34.968 1.00 0.00 H new ATOM 0 HG3 ARG A 5 41.499 48.855 36.593 1.00 0.00 H new ATOM 0 HD2 ARG A 5 39.610 50.156 36.179 1.00 0.00 H new ATOM 0 HD3 ARG A 5 40.645 51.343 36.945 1.00 0.00 H new ATOM 0 HE ARG A 5 41.217 51.701 34.287 1.00 0.00 H new ATOM 0 HH11 ARG A 5 38.480 52.366 36.420 1.00 0.00 H new ATOM 0 HH12 ARG A 5 37.532 53.116 35.132 1.00 0.00 H new ATOM 0 HH21 ARG A 5 39.840 52.147 32.564 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.318 52.984 32.888 1.00 0.00 H new ATOM 103 N LYS A 6 44.226 47.751 34.978 1.00 0.00 N ATOM 104 CA LYS A 6 44.416 47.072 33.717 1.00 0.00 C ATOM 105 C LYS A 6 45.898 47.003 33.382 1.00 0.00 C ATOM 106 O LYS A 6 46.341 47.272 32.264 1.00 0.00 O ATOM 107 CB LYS A 6 43.504 47.682 32.656 1.00 0.00 C ATOM 108 CG LYS A 6 42.030 47.310 32.668 1.00 0.00 C ATOM 109 CD LYS A 6 41.309 47.789 31.416 1.00 0.00 C ATOM 110 CE LYS A 6 39.802 47.560 31.535 1.00 0.00 C ATOM 111 NZ LYS A 6 39.055 48.141 30.412 1.00 0.00 N ATOM 0 H LYS A 6 43.717 47.167 35.642 1.00 0.00 H new ATOM 0 HA LYS A 6 44.105 46.029 33.771 1.00 0.00 H new ATOM 0 HB2 LYS A 6 43.573 48.766 32.743 1.00 0.00 H new ATOM 0 HB3 LYS A 6 43.906 47.414 31.679 1.00 0.00 H new ATOM 0 HG2 LYS A 6 41.930 46.228 32.752 1.00 0.00 H new ATOM 0 HG3 LYS A 6 41.554 47.743 33.548 1.00 0.00 H new ATOM 0 HD2 LYS A 6 41.509 48.849 31.259 1.00 0.00 H new ATOM 0 HD3 LYS A 6 41.694 47.260 30.544 1.00 0.00 H new ATOM 0 HE2 LYS A 6 39.603 46.489 31.584 1.00 0.00 H new ATOM 0 HE3 LYS A 6 39.444 47.994 32.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 38.039 47.959 30.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 39.221 49.167 30.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 39.375 47.709 29.522 1.00 0.00 H new ATOM 125 N GLY A 7 46.679 46.620 34.399 1.00 0.00 N ATOM 126 CA GLY A 7 48.110 46.428 34.468 1.00 0.00 C ATOM 127 C GLY A 7 48.986 47.667 34.364 1.00 0.00 C ATOM 128 O GLY A 7 50.118 47.620 33.880 1.00 0.00 O ATOM 0 H GLY A 7 46.254 46.414 35.303 1.00 0.00 H new ATOM 0 HA2 GLY A 7 48.339 45.932 35.411 1.00 0.00 H new ATOM 0 HA3 GLY A 7 48.397 45.744 33.670 1.00 0.00 H new ATOM 132 N ARG A 8 48.572 48.869 34.783 1.00 0.00 N ATOM 133 CA ARG A 8 49.286 50.129 34.843 1.00 0.00 C ATOM 134 C ARG A 8 48.630 50.907 35.975 1.00 0.00 C ATOM 135 O ARG A 8 47.524 50.696 36.456 1.00 0.00 O ATOM 136 CB ARG A 8 49.348 50.831 33.494 1.00 0.00 C ATOM 137 CG ARG A 8 47.986 51.156 32.873 1.00 0.00 C ATOM 138 CD ARG A 8 48.092 52.161 31.728 1.00 0.00 C ATOM 139 NE ARG A 8 46.767 52.754 31.513 1.00 0.00 N ATOM 140 CZ ARG A 8 46.426 53.517 30.461 1.00 0.00 C ATOM 141 NH1 ARG A 8 47.323 53.688 29.486 1.00 0.00 N ATOM 142 NH2 ARG A 8 45.325 54.285 30.449 1.00 0.00 N ATOM 0 H ARG A 8 47.618 48.983 35.125 1.00 0.00 H new ATOM 0 HA ARG A 8 50.346 50.005 35.064 1.00 0.00 H new ATOM 0 HB2 ARG A 8 49.909 51.758 33.609 1.00 0.00 H new ATOM 0 HB3 ARG A 8 49.907 50.204 32.800 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.529 50.237 32.505 1.00 0.00 H new ATOM 0 HG3 ARG A 8 47.325 51.555 33.642 1.00 0.00 H new ATOM 0 HD2 ARG A 8 48.820 52.935 31.968 1.00 0.00 H new ATOM 0 HD3 ARG A 8 48.439 51.668 30.820 1.00 0.00 H new ATOM 0 HE ARG A 8 46.050 52.573 32.216 1.00 0.00 H new ATOM 0 HH11 ARG A 8 48.239 53.244 29.552 1.00 0.00 H new ATOM 0 HH12 ARG A 8 47.092 54.262 28.675 1.00 0.00 H new ATOM 0 HH21 ARG A 8 44.708 54.305 31.261 1.00 0.00 H new ATOM 0 HH22 ARG A 8 45.105 54.849 29.628 1.00 0.00 H new ATOM 156 N ARG A 9 49.310 51.911 36.535 1.00 0.00 N ATOM 157 CA ARG A 9 48.723 52.982 37.321 1.00 0.00 C ATOM 158 C ARG A 9 48.122 54.093 36.463 1.00 0.00 C ATOM 159 O ARG A 9 48.620 54.306 35.365 1.00 0.00 O ATOM 160 CB ARG A 9 49.694 53.647 38.285 1.00 0.00 C ATOM 161 CG ARG A 9 49.897 52.754 39.509 1.00 0.00 C ATOM 162 CD ARG A 9 50.821 53.453 40.501 1.00 0.00 C ATOM 163 NE ARG A 9 51.010 52.494 41.591 1.00 0.00 N ATOM 164 CZ ARG A 9 51.539 52.704 42.805 1.00 0.00 C ATOM 165 NH1 ARG A 9 52.039 53.923 43.070 1.00 0.00 N ATOM 166 NH2 ARG A 9 51.798 51.746 43.703 1.00 0.00 N ATOM 0 H ARG A 9 50.322 51.997 36.446 1.00 0.00 H new ATOM 0 HA ARG A 9 47.944 52.469 37.885 1.00 0.00 H new ATOM 0 HB2 ARG A 9 50.649 53.825 37.790 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.308 54.619 38.592 1.00 0.00 H new ATOM 0 HG2 ARG A 9 48.937 52.539 39.979 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.326 51.798 39.208 1.00 0.00 H new ATOM 0 HD2 ARG A 9 51.772 53.714 40.037 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.379 54.380 40.865 1.00 0.00 H new ATOM 0 HE ARG A 9 50.698 51.541 41.402 1.00 0.00 H new ATOM 0 HH11 ARG A 9 52.008 54.653 42.358 1.00 0.00 H new ATOM 0 HH12 ARG A 9 52.449 54.118 43.983 1.00 0.00 H new ATOM 0 HH21 ARG A 9 51.591 50.772 43.483 1.00 0.00 H new ATOM 0 HH22 ARG A 9 52.202 51.990 44.607 1.00 0.00 H new ATOM 180 N ILE A 10 47.119 54.757 37.035 1.00 0.00 N ATOM 181 CA ILE A 10 46.277 55.767 36.429 1.00 0.00 C ATOM 182 C ILE A 10 45.714 56.715 37.478 1.00 0.00 C ATOM 183 O ILE A 10 45.366 56.278 38.575 1.00 0.00 O ATOM 184 CB ILE A 10 45.114 55.260 35.578 1.00 0.00 C ATOM 185 CG1 ILE A 10 44.199 54.303 36.336 1.00 0.00 C ATOM 186 CG2 ILE A 10 45.532 54.766 34.198 1.00 0.00 C ATOM 187 CD1 ILE A 10 42.689 54.489 36.304 1.00 0.00 C ATOM 0 H ILE A 10 46.861 54.584 38.007 1.00 0.00 H new ATOM 0 HA ILE A 10 46.959 56.272 35.745 1.00 0.00 H new ATOM 0 HB ILE A 10 44.499 56.135 35.368 1.00 0.00 H new ATOM 0 HG12 ILE A 10 44.407 53.299 35.967 1.00 0.00 H new ATOM 0 HG13 ILE A 10 44.504 54.327 37.382 1.00 0.00 H new ATOM 0 HG21 ILE A 10 44.653 54.422 33.653 1.00 0.00 H new ATOM 0 HG22 ILE A 10 46.005 55.580 33.648 1.00 0.00 H new ATOM 0 HG23 ILE A 10 46.238 53.942 34.305 1.00 0.00 H new ATOM 0 HD11 ILE A 10 42.214 53.711 36.902 1.00 0.00 H new ATOM 0 HD12 ILE A 10 42.434 55.467 36.712 1.00 0.00 H new ATOM 0 HD13 ILE A 10 42.336 54.422 35.275 1.00 0.00 H new ATOM 199 N ARG A 11 45.643 58.006 37.142 1.00 0.00 N ATOM 200 CA ARG A 11 45.316 59.136 37.987 1.00 0.00 C ATOM 201 C ARG A 11 43.859 59.199 38.430 1.00 0.00 C ATOM 202 O ARG A 11 42.996 59.029 37.567 1.00 0.00 O ATOM 203 CB ARG A 11 45.523 60.460 37.264 1.00 0.00 C ATOM 204 CG ARG A 11 46.965 60.729 36.855 1.00 0.00 C ATOM 205 CD ARG A 11 47.003 62.246 36.674 1.00 0.00 C ATOM 206 NE ARG A 11 46.353 62.555 35.396 1.00 0.00 N ATOM 207 CZ ARG A 11 46.891 63.034 34.265 1.00 0.00 C ATOM 208 NH1 ARG A 11 48.138 63.530 34.243 1.00 0.00 N ATOM 209 NH2 ARG A 11 46.181 63.101 33.132 1.00 0.00 N ATOM 0 H ARG A 11 45.831 58.303 36.185 1.00 0.00 H new ATOM 0 HA ARG A 11 45.977 58.991 38.841 1.00 0.00 H new ATOM 0 HB2 ARG A 11 44.895 60.477 36.373 1.00 0.00 H new ATOM 0 HB3 ARG A 11 45.183 61.270 37.909 1.00 0.00 H new ATOM 0 HG2 ARG A 11 47.668 60.397 37.619 1.00 0.00 H new ATOM 0 HG3 ARG A 11 47.226 60.208 35.934 1.00 0.00 H new ATOM 0 HD2 ARG A 11 46.488 62.743 37.496 1.00 0.00 H new ATOM 0 HD3 ARG A 11 48.032 62.607 36.678 1.00 0.00 H new ATOM 0 HE ARG A 11 45.349 62.381 35.363 1.00 0.00 H new ATOM 0 HH11 ARG A 11 48.695 63.547 35.097 1.00 0.00 H new ATOM 0 HH12 ARG A 11 48.529 63.890 33.372 1.00 0.00 H new ATOM 0 HH21 ARG A 11 45.212 62.784 33.118 1.00 0.00 H new ATOM 0 HH22 ARG A 11 46.610 63.469 32.283 1.00 0.00 H new ATOM 223 N ILE A 12 43.598 59.498 39.698 1.00 0.00 N ATOM 224 CA ILE A 12 42.345 59.930 40.291 1.00 0.00 C ATOM 225 C ILE A 12 42.506 61.273 40.986 1.00 0.00 C ATOM 226 O ILE A 12 42.765 61.274 42.189 1.00 0.00 O ATOM 227 CB ILE A 12 41.769 58.743 41.047 1.00 0.00 C ATOM 228 CG1 ILE A 12 42.720 58.144 42.080 1.00 0.00 C ATOM 229 CG2 ILE A 12 41.364 57.698 40.013 1.00 0.00 C ATOM 230 CD1 ILE A 12 42.030 57.134 43.009 1.00 0.00 C ATOM 0 H ILE A 12 44.333 59.437 40.402 1.00 0.00 H new ATOM 0 HA ILE A 12 41.567 60.187 39.572 1.00 0.00 H new ATOM 0 HB ILE A 12 40.913 59.088 41.627 1.00 0.00 H new ATOM 0 HG12 ILE A 12 43.545 57.652 41.565 1.00 0.00 H new ATOM 0 HG13 ILE A 12 43.151 58.946 42.679 1.00 0.00 H new ATOM 0 HG21 ILE A 12 40.945 56.828 40.519 1.00 0.00 H new ATOM 0 HG22 ILE A 12 40.617 58.121 39.341 1.00 0.00 H new ATOM 0 HG23 ILE A 12 42.240 57.396 39.438 1.00 0.00 H new ATOM 0 HD11 ILE A 12 42.755 56.741 43.722 1.00 0.00 H new ATOM 0 HD12 ILE A 12 41.222 57.629 43.548 1.00 0.00 H new ATOM 0 HD13 ILE A 12 41.623 56.314 42.417 1.00 0.00 H new