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+ -104:sc= 0.0162 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.877 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 30.827 52.965 40.362 1.00 0.00 N ATOM 2 CA ARG A 1 31.621 51.758 40.512 1.00 0.00 C ATOM 3 C ARG A 1 33.091 51.902 40.170 1.00 0.00 C ATOM 4 O ARG A 1 33.470 52.779 39.394 1.00 0.00 O ATOM 5 CB ARG A 1 31.052 50.633 39.654 1.00 0.00 C ATOM 6 CG ARG A 1 29.795 50.016 40.259 1.00 0.00 C ATOM 7 CD ARG A 1 29.396 48.829 39.395 1.00 0.00 C ATOM 8 NE ARG A 1 27.990 48.437 39.528 1.00 0.00 N ATOM 9 CZ ARG A 1 26.956 49.173 39.110 1.00 0.00 C ATOM 10 NH1 ARG A 1 27.072 50.055 38.105 1.00 0.00 N ATOM 11 NH2 ARG A 1 25.703 49.084 39.581 1.00 0.00 N ATOM 0 H1 ARG A 1 30.631 53.370 41.299 1.00 0.00 H new ATOM 0 H2 ARG A 1 31.351 53.656 39.788 1.00 0.00 H new ATOM 0 H3 ARG A 1 29.929 52.734 39.891 1.00 0.00 H new ATOM 0 HA ARG A 1 31.561 51.533 41.577 1.00 0.00 H new ATOM 0 HB2 ARG A 1 30.822 51.019 38.661 1.00 0.00 H new ATOM 0 HB3 ARG A 1 31.808 49.858 39.528 1.00 0.00 H new ATOM 0 HG2 ARG A 1 29.982 49.696 41.284 1.00 0.00 H new ATOM 0 HG3 ARG A 1 28.989 50.749 40.296 1.00 0.00 H new ATOM 0 HD2 ARG A 1 29.598 49.069 38.351 1.00 0.00 H new ATOM 0 HD3 ARG A 1 30.025 47.977 39.654 1.00 0.00 H new ATOM 0 HE ARG A 1 27.787 47.541 39.970 1.00 0.00 H new ATOM 0 HH11 ARG A 1 27.969 50.179 37.636 1.00 0.00 H new ATOM 0 HH12 ARG A 1 26.263 50.601 37.810 1.00 0.00 H new ATOM 0 HH21 ARG A 1 25.481 48.413 40.317 1.00 0.00 H new ATOM 0 HH22 ARG A 1 24.972 49.687 39.203 1.00 0.00 H new ATOM 25 N VAL A 2 33.878 51.092 40.891 1.00 0.00 N ATOM 26 CA VAL A 2 35.314 51.252 40.964 1.00 0.00 C ATOM 27 C VAL A 2 36.023 49.937 40.677 1.00 0.00 C ATOM 28 O VAL A 2 35.481 48.899 41.040 1.00 0.00 O ATOM 29 CB VAL A 2 35.754 51.941 42.245 1.00 0.00 C ATOM 30 CG1 VAL A 2 35.780 53.463 42.109 1.00 0.00 C ATOM 31 CG2 VAL A 2 35.024 51.392 43.467 1.00 0.00 C ATOM 0 H VAL A 2 33.523 50.308 41.438 1.00 0.00 H new ATOM 0 HA VAL A 2 35.624 51.935 40.173 1.00 0.00 H new ATOM 0 HB VAL A 2 36.798 51.687 42.427 1.00 0.00 H new ATOM 0 HG11 VAL A 2 36.101 53.907 43.051 1.00 0.00 H new ATOM 0 HG12 VAL A 2 36.476 53.746 41.319 1.00 0.00 H new ATOM 0 HG13 VAL A 2 34.782 53.823 41.859 1.00 0.00 H new ATOM 0 HG21 VAL A 2 35.369 51.912 44.361 1.00 0.00 H new ATOM 0 HG22 VAL A 2 33.951 51.545 43.349 1.00 0.00 H new ATOM 0 HG23 VAL A 2 35.230 50.326 43.565 1.00 0.00 H new ATOM 41 N ARG A 3 37.149 49.964 39.966 1.00 0.00 N ATOM 42 CA ARG A 3 37.907 48.782 39.594 1.00 0.00 C ATOM 43 C ARG A 3 39.396 49.086 39.584 1.00 0.00 C ATOM 44 O ARG A 3 39.723 50.264 39.470 1.00 0.00 O ATOM 45 CB ARG A 3 37.341 48.131 38.330 1.00 0.00 C ATOM 46 CG ARG A 3 35.944 47.508 38.401 1.00 0.00 C ATOM 47 CD ARG A 3 35.667 46.754 37.107 1.00 0.00 C ATOM 48 NE ARG A 3 36.304 45.433 37.033 1.00 0.00 N ATOM 49 CZ ARG A 3 36.134 44.661 35.955 1.00 0.00 C ATOM 50 NH1 ARG A 3 35.616 45.056 34.789 1.00 0.00 N ATOM 51 NH2 ARG A 3 36.418 43.355 36.068 1.00 0.00 N ATOM 0 H ARG A 3 37.565 50.831 39.627 1.00 0.00 H new ATOM 0 HA ARG A 3 37.791 48.008 40.353 1.00 0.00 H new ATOM 0 HB2 ARG A 3 37.330 48.885 37.543 1.00 0.00 H new ATOM 0 HB3 ARG A 3 38.037 47.353 38.016 1.00 0.00 H new ATOM 0 HG2 ARG A 3 35.877 46.831 39.252 1.00 0.00 H new ATOM 0 HG3 ARG A 3 35.194 48.284 38.552 1.00 0.00 H new ATOM 0 HD2 ARG A 3 34.590 46.633 36.994 1.00 0.00 H new ATOM 0 HD3 ARG A 3 36.010 47.358 36.267 1.00 0.00 H new ATOM 0 HE ARG A 3 36.879 45.103 37.808 1.00 0.00 H new ATOM 0 HH11 ARG A 3 35.311 46.022 34.667 1.00 0.00 H new ATOM 0 HH12 ARG A 3 35.526 44.392 34.020 1.00 0.00 H new ATOM 0 HH21 ARG A 3 36.752 42.981 36.956 1.00 0.00 H new ATOM 0 HH22 ARG A 3 36.300 42.736 35.266 1.00 0.00 H new ATOM 65 N THR A 4 40.242 48.074 39.799 1.00 0.00 N ATOM 66 CA THR A 4 41.631 48.100 39.394 1.00 0.00 C ATOM 67 C THR A 4 41.823 47.405 38.061 1.00 0.00 C ATOM 68 O THR A 4 42.016 46.197 38.055 1.00 0.00 O ATOM 69 CB THR A 4 42.571 47.522 40.447 1.00 0.00 C ATOM 70 OG1 THR A 4 42.251 48.133 41.683 1.00 0.00 O ATOM 71 CG2 THR A 4 44.001 47.907 40.083 1.00 0.00 C ATOM 0 H THR A 4 39.968 47.209 40.265 1.00 0.00 H new ATOM 0 HA THR A 4 41.897 49.151 39.283 1.00 0.00 H new ATOM 0 HB THR A 4 42.474 46.438 40.504 1.00 0.00 H new ATOM 0 HG1 THR A 4 42.838 47.781 42.384 1.00 0.00 H new ATOM 0 HG21 THR A 4 44.687 47.501 40.826 1.00 0.00 H new ATOM 0 HG22 THR A 4 44.248 47.502 39.102 1.00 0.00 H new ATOM 0 HG23 THR A 4 44.091 48.993 40.061 1.00 0.00 H new ATOM 79 N ARG A 5 41.911 48.207 36.992 1.00 0.00 N ATOM 80 CA ARG A 5 42.162 47.812 35.620 1.00 0.00 C ATOM 81 C ARG A 5 43.646 47.970 35.303 1.00 0.00 C ATOM 82 O ARG A 5 44.176 49.079 35.345 1.00 0.00 O ATOM 83 CB ARG A 5 41.307 48.696 34.721 1.00 0.00 C ATOM 84 CG ARG A 5 41.353 48.276 33.253 1.00 0.00 C ATOM 85 CD ARG A 5 40.402 48.971 32.285 1.00 0.00 C ATOM 86 NE ARG A 5 40.614 48.357 30.977 1.00 0.00 N ATOM 87 CZ ARG A 5 40.058 48.714 29.812 1.00 0.00 C ATOM 88 NH1 ARG A 5 39.185 49.712 29.619 1.00 0.00 N ATOM 89 NH2 ARG A 5 40.328 47.944 28.745 1.00 0.00 N ATOM 0 H ARG A 5 41.799 49.217 37.081 1.00 0.00 H new ATOM 0 HA ARG A 5 41.901 46.766 35.458 1.00 0.00 H new ATOM 0 HB2 ARG A 5 40.274 48.668 35.069 1.00 0.00 H new ATOM 0 HB3 ARG A 5 41.645 49.729 34.809 1.00 0.00 H new ATOM 0 HG2 ARG A 5 42.370 48.430 32.892 1.00 0.00 H new ATOM 0 HG3 ARG A 5 41.157 47.205 33.205 1.00 0.00 H new ATOM 0 HD2 ARG A 5 39.367 48.851 32.606 1.00 0.00 H new ATOM 0 HD3 ARG A 5 40.602 50.042 32.247 1.00 0.00 H new ATOM 0 HE ARG A 5 41.258 47.567 30.947 1.00 0.00 H new ATOM 0 HH11 ARG A 5 38.883 50.285 30.407 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.822 49.898 28.684 1.00 0.00 H new ATOM 0 HH21 ARG A 5 40.933 47.129 28.844 1.00 0.00 H new ATOM 0 HH22 ARG A 5 39.928 48.175 27.835 1.00 0.00 H new ATOM 103 N LYS A 6 44.314 46.935 34.796 1.00 0.00 N ATOM 104 CA LYS A 6 45.713 46.868 34.404 1.00 0.00 C ATOM 105 C LYS A 6 46.704 47.575 35.308 1.00 0.00 C ATOM 106 O LYS A 6 47.540 48.396 34.931 1.00 0.00 O ATOM 107 CB LYS A 6 45.850 47.328 32.958 1.00 0.00 C ATOM 108 CG LYS A 6 44.981 46.642 31.906 1.00 0.00 C ATOM 109 CD LYS A 6 45.192 45.151 31.698 1.00 0.00 C ATOM 110 CE LYS A 6 46.577 44.908 31.107 1.00 0.00 C ATOM 111 NZ LYS A 6 46.505 43.578 30.469 1.00 0.00 N ATOM 0 H LYS A 6 43.844 46.044 34.637 1.00 0.00 H new ATOM 0 HA LYS A 6 45.994 45.820 34.511 1.00 0.00 H new ATOM 0 HB2 LYS A 6 45.635 48.396 32.925 1.00 0.00 H new ATOM 0 HB3 LYS A 6 46.892 47.203 32.664 1.00 0.00 H new ATOM 0 HG2 LYS A 6 43.937 46.802 32.174 1.00 0.00 H new ATOM 0 HG3 LYS A 6 45.146 47.143 30.952 1.00 0.00 H new ATOM 0 HD2 LYS A 6 45.093 44.624 32.647 1.00 0.00 H new ATOM 0 HD3 LYS A 6 44.426 44.755 31.031 1.00 0.00 H new ATOM 0 HE2 LYS A 6 46.834 45.679 30.380 1.00 0.00 H new ATOM 0 HE3 LYS A 6 47.344 44.931 31.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 47.425 43.348 30.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 46.266 42.862 31.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 45.773 43.586 29.730 1.00 0.00 H new ATOM 125 N GLY A 7 46.546 47.424 36.637 1.00 0.00 N ATOM 126 CA GLY A 7 47.255 48.078 37.708 1.00 0.00 C ATOM 127 C GLY A 7 46.930 49.450 38.276 1.00 0.00 C ATOM 128 O GLY A 7 47.512 49.826 39.288 1.00 0.00 O ATOM 0 H GLY A 7 45.848 46.776 37.002 1.00 0.00 H new ATOM 0 HA2 GLY A 7 47.215 47.390 38.553 1.00 0.00 H new ATOM 0 HA3 GLY A 7 48.295 48.129 37.387 1.00 0.00 H new ATOM 132 N ARG A 8 45.988 50.220 37.718 1.00 0.00 N ATOM 133 CA ARG A 8 45.550 51.545 38.101 1.00 0.00 C ATOM 134 C ARG A 8 44.072 51.401 38.420 1.00 0.00 C ATOM 135 O ARG A 8 43.333 50.504 38.012 1.00 0.00 O ATOM 136 CB ARG A 8 45.630 52.537 36.941 1.00 0.00 C ATOM 137 CG ARG A 8 47.076 52.681 36.465 1.00 0.00 C ATOM 138 CD ARG A 8 47.018 53.314 35.080 1.00 0.00 C ATOM 139 NE ARG A 8 48.346 53.694 34.591 1.00 0.00 N ATOM 140 CZ ARG A 8 48.770 54.973 34.549 1.00 0.00 C ATOM 141 NH1 ARG A 8 48.131 56.014 35.085 1.00 0.00 N ATOM 142 NH2 ARG A 8 49.953 55.300 34.010 1.00 0.00 N ATOM 0 H ARG A 8 45.469 49.886 36.906 1.00 0.00 H new ATOM 0 HA ARG A 8 46.172 51.908 38.919 1.00 0.00 H new ATOM 0 HB2 ARG A 8 45.001 52.196 36.118 1.00 0.00 H new ATOM 0 HB3 ARG A 8 45.245 53.507 37.256 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.650 53.303 37.152 1.00 0.00 H new ATOM 0 HG3 ARG A 8 47.570 51.710 36.427 1.00 0.00 H new ATOM 0 HD2 ARG A 8 46.562 52.613 34.381 1.00 0.00 H new ATOM 0 HD3 ARG A 8 46.378 54.196 35.111 1.00 0.00 H new ATOM 0 HE ARG A 8 48.976 52.960 34.269 1.00 0.00 H new ATOM 0 HH11 ARG A 8 47.247 55.873 35.575 1.00 0.00 H new ATOM 0 HH12 ARG A 8 48.526 56.951 35.005 1.00 0.00 H new ATOM 0 HH21 ARG A 8 50.554 54.574 33.620 1.00 0.00 H new ATOM 0 HH22 ARG A 8 50.252 56.275 33.990 1.00 0.00 H new ATOM 156 N ARG A 9 43.558 52.434 39.096 1.00 0.00 N ATOM 157 CA ARG A 9 42.154 52.601 39.417 1.00 0.00 C ATOM 158 C ARG A 9 41.343 53.210 38.282 1.00 0.00 C ATOM 159 O ARG A 9 41.831 54.081 37.583 1.00 0.00 O ATOM 160 CB ARG A 9 41.913 53.517 40.619 1.00 0.00 C ATOM 161 CG ARG A 9 42.684 52.883 41.781 1.00 0.00 C ATOM 162 CD ARG A 9 42.209 51.491 42.158 1.00 0.00 C ATOM 163 NE ARG A 9 40.866 51.541 42.756 1.00 0.00 N ATOM 164 CZ ARG A 9 40.016 50.606 43.202 1.00 0.00 C ATOM 165 NH1 ARG A 9 40.129 49.292 42.946 1.00 0.00 N ATOM 166 NH2 ARG A 9 38.881 50.984 43.805 1.00 0.00 N ATOM 0 H ARG A 9 44.137 53.199 39.443 1.00 0.00 H new ATOM 0 HA ARG A 9 41.833 51.581 39.627 1.00 0.00 H new ATOM 0 HB2 ARG A 9 42.268 54.528 40.419 1.00 0.00 H new ATOM 0 HB3 ARG A 9 40.850 53.592 40.848 1.00 0.00 H new ATOM 0 HG2 ARG A 9 43.741 52.835 41.518 1.00 0.00 H new ATOM 0 HG3 ARG A 9 42.602 53.531 42.653 1.00 0.00 H new ATOM 0 HD2 ARG A 9 42.194 50.855 41.273 1.00 0.00 H new ATOM 0 HD3 ARG A 9 42.909 51.041 42.862 1.00 0.00 H new ATOM 0 HE ARG A 9 40.505 52.490 42.852 1.00 0.00 H new ATOM 0 HH11 ARG A 9 40.902 48.948 42.377 1.00 0.00 H new ATOM 0 HH12 ARG A 9 39.441 48.638 43.321 1.00 0.00 H new ATOM 0 HH21 ARG A 9 38.671 51.975 43.921 1.00 0.00 H new ATOM 0 HH22 ARG A 9 38.227 50.280 44.148 1.00 0.00 H new ATOM 180 N ILE A 10 40.079 52.777 38.203 1.00 0.00 N ATOM 181 CA ILE A 10 39.102 53.406 37.337 1.00 0.00 C ATOM 182 C ILE A 10 37.830 53.695 38.112 1.00 0.00 C ATOM 183 O ILE A 10 37.524 52.978 39.065 1.00 0.00 O ATOM 184 CB ILE A 10 38.717 52.492 36.179 1.00 0.00 C ATOM 185 CG1 ILE A 10 38.056 51.168 36.557 1.00 0.00 C ATOM 186 CG2 ILE A 10 39.946 52.501 35.268 1.00 0.00 C ATOM 187 CD1 ILE A 10 37.537 50.428 35.329 1.00 0.00 C ATOM 0 H ILE A 10 39.717 51.987 38.737 1.00 0.00 H new ATOM 0 HA ILE A 10 39.555 54.322 36.958 1.00 0.00 H new ATOM 0 HB ILE A 10 37.859 52.852 35.612 1.00 0.00 H new ATOM 0 HG12 ILE A 10 38.774 50.540 37.084 1.00 0.00 H new ATOM 0 HG13 ILE A 10 37.231 51.356 37.245 1.00 0.00 H new ATOM 0 HG21 ILE A 10 39.761 51.866 34.401 1.00 0.00 H new ATOM 0 HG22 ILE A 10 40.145 53.520 34.936 1.00 0.00 H new ATOM 0 HG23 ILE A 10 40.809 52.123 35.817 1.00 0.00 H new ATOM 0 HD11 ILE A 10 37.074 49.491 35.638 1.00 0.00 H new ATOM 0 HD12 ILE A 10 36.800 51.046 34.816 1.00 0.00 H new ATOM 0 HD13 ILE A 10 38.366 50.217 34.654 1.00 0.00 H new ATOM 199 N ARG A 11 37.045 54.694 37.693 1.00 0.00 N ATOM 200 CA ARG A 11 35.715 54.997 38.186 1.00 0.00 C ATOM 201 C ARG A 11 34.757 55.184 37.021 1.00 0.00 C ATOM 202 O ARG A 11 34.963 56.075 36.202 1.00 0.00 O ATOM 203 CB ARG A 11 35.695 56.149 39.196 1.00 0.00 C ATOM 204 CG ARG A 11 34.301 56.399 39.760 1.00 0.00 C ATOM 205 CD ARG A 11 34.166 57.333 40.948 1.00 0.00 C ATOM 206 NE ARG A 11 32.746 57.676 41.130 1.00 0.00 N ATOM 207 CZ ARG A 11 32.273 58.458 42.108 1.00 0.00 C ATOM 208 NH1 ARG A 11 33.096 59.129 42.931 1.00 0.00 N ATOM 209 NH2 ARG A 11 30.978 58.714 42.334 1.00 0.00 N ATOM 0 H ARG A 11 37.344 55.341 36.963 1.00 0.00 H new ATOM 0 HA ARG A 11 35.363 54.141 38.761 1.00 0.00 H new ATOM 0 HB2 ARG A 11 36.380 55.925 40.013 1.00 0.00 H new ATOM 0 HB3 ARG A 11 36.058 57.057 38.715 1.00 0.00 H new ATOM 0 HG2 ARG A 11 33.681 56.793 38.954 1.00 0.00 H new ATOM 0 HG3 ARG A 11 33.879 55.435 40.044 1.00 0.00 H new ATOM 0 HD2 ARG A 11 34.556 56.857 41.847 1.00 0.00 H new ATOM 0 HD3 ARG A 11 34.754 58.237 40.785 1.00 0.00 H new ATOM 0 HE ARG A 11 32.076 57.291 40.464 1.00 0.00 H new ATOM 0 HH11 ARG A 11 34.107 59.049 42.818 1.00 0.00 H new ATOM 0 HH12 ARG A 11 32.710 59.719 43.669 1.00 0.00 H new ATOM 0 HH21 ARG A 11 30.264 58.299 41.735 1.00 0.00 H new ATOM 0 HH22 ARG A 11 30.706 59.324 43.105 1.00 0.00 H new ATOM 223 N ILE A 12 33.674 54.395 36.992 1.00 0.00 N ATOM 224 CA ILE A 12 32.769 54.108 35.897 1.00 0.00 C ATOM 225 C ILE A 12 31.318 54.385 36.251 1.00 0.00 C ATOM 226 O ILE A 12 30.584 53.477 36.632 1.00 0.00 O ATOM 227 CB ILE A 12 32.925 52.631 35.547 1.00 0.00 C ATOM 228 CG1 ILE A 12 33.053 51.543 36.618 1.00 0.00 C ATOM 229 CG2 ILE A 12 34.049 52.541 34.524 1.00 0.00 C ATOM 230 CD1 ILE A 12 32.823 50.085 36.264 1.00 0.00 C ATOM 0 H ILE A 12 33.390 53.893 37.833 1.00 0.00 H new ATOM 0 HA ILE A 12 33.021 54.757 35.058 1.00 0.00 H new ATOM 0 HB ILE A 12 31.931 52.357 35.193 1.00 0.00 H new ATOM 0 HG12 ILE A 12 34.057 51.619 37.035 1.00 0.00 H new ATOM 0 HG13 ILE A 12 32.356 51.794 37.417 1.00 0.00 H new ATOM 0 HG21 ILE A 12 34.200 51.500 34.240 1.00 0.00 H new ATOM 0 HG22 ILE A 12 33.785 53.123 33.641 1.00 0.00 H new ATOM 0 HG23 ILE A 12 34.968 52.936 34.957 1.00 0.00 H new ATOM 0 HD11 ILE A 12 32.959 49.469 37.153 1.00 0.00 H new ATOM 0 HD12 ILE A 12 31.809 49.958 35.886 1.00 0.00 H new ATOM 0 HD13 ILE A 12 33.536 49.780 35.498 1.00 0.00 H new