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+ -152:sc= 0.23 (180deg=-0.306) USER MOD Single : A 4 THR OG1 : rot 16:sc= 0.517 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 34.506 57.696 41.127 1.00 0.00 N ATOM 2 CA ARG A 1 35.146 56.583 41.795 1.00 0.00 C ATOM 3 C ARG A 1 36.575 56.241 41.425 1.00 0.00 C ATOM 4 O ARG A 1 36.806 56.209 40.220 1.00 0.00 O ATOM 5 CB ARG A 1 34.232 55.359 41.688 1.00 0.00 C ATOM 6 CG ARG A 1 32.803 55.541 42.174 1.00 0.00 C ATOM 7 CD ARG A 1 32.255 54.142 42.475 1.00 0.00 C ATOM 8 NE ARG A 1 30.851 54.194 42.873 1.00 0.00 N ATOM 9 CZ ARG A 1 30.153 53.044 42.925 1.00 0.00 C ATOM 10 NH1 ARG A 1 30.543 51.840 42.483 1.00 0.00 N ATOM 11 NH2 ARG A 1 28.914 53.046 43.423 1.00 0.00 N ATOM 0 H1 ARG A 1 33.784 58.108 41.753 1.00 0.00 H new ATOM 0 H2 ARG A 1 35.218 58.418 40.897 1.00 0.00 H new ATOM 0 H3 ARG A 1 34.055 57.363 40.251 1.00 0.00 H new ATOM 0 HA ARG A 1 35.273 56.922 42.823 1.00 0.00 H new ATOM 0 HB2 ARG A 1 34.201 55.045 40.645 1.00 0.00 H new ATOM 0 HB3 ARG A 1 34.684 54.544 42.253 1.00 0.00 H new ATOM 0 HG2 ARG A 1 32.775 56.167 43.066 1.00 0.00 H new ATOM 0 HG3 ARG A 1 32.198 56.038 41.416 1.00 0.00 H new ATOM 0 HD2 ARG A 1 32.362 53.510 41.593 1.00 0.00 H new ATOM 0 HD3 ARG A 1 32.843 53.682 43.269 1.00 0.00 H new ATOM 0 HE ARG A 1 30.408 55.083 43.107 1.00 0.00 H new ATOM 0 HH11 ARG A 1 31.460 51.728 42.052 1.00 0.00 H new ATOM 0 HH12 ARG A 1 29.922 51.036 42.578 1.00 0.00 H new ATOM 0 HH21 ARG A 1 28.502 53.915 43.761 1.00 0.00 H new ATOM 0 HH22 ARG A 1 28.380 52.178 43.465 1.00 0.00 H new ATOM 25 N VAL A 2 37.445 55.915 42.384 1.00 0.00 N ATOM 26 CA VAL A 2 38.759 55.328 42.142 1.00 0.00 C ATOM 27 C VAL A 2 38.817 53.808 42.144 1.00 0.00 C ATOM 28 O VAL A 2 38.193 53.182 42.994 1.00 0.00 O ATOM 29 CB VAL A 2 39.757 56.033 43.055 1.00 0.00 C ATOM 30 CG1 VAL A 2 39.841 55.445 44.462 1.00 0.00 C ATOM 31 CG2 VAL A 2 41.165 55.992 42.458 1.00 0.00 C ATOM 0 H VAL A 2 37.247 56.057 43.375 1.00 0.00 H new ATOM 0 HA VAL A 2 39.041 55.511 41.105 1.00 0.00 H new ATOM 0 HB VAL A 2 39.382 57.053 43.134 1.00 0.00 H new ATOM 0 HG11 VAL A 2 40.573 56.003 45.046 1.00 0.00 H new ATOM 0 HG12 VAL A 2 38.865 55.512 44.943 1.00 0.00 H new ATOM 0 HG13 VAL A 2 40.145 54.400 44.402 1.00 0.00 H new ATOM 0 HG21 VAL A 2 41.859 56.501 43.127 1.00 0.00 H new ATOM 0 HG22 VAL A 2 41.477 54.955 42.332 1.00 0.00 H new ATOM 0 HG23 VAL A 2 41.164 56.491 41.489 1.00 0.00 H new ATOM 41 N ARG A 3 39.458 53.210 41.134 1.00 0.00 N ATOM 42 CA ARG A 3 39.736 51.809 40.922 1.00 0.00 C ATOM 43 C ARG A 3 41.104 51.651 40.255 1.00 0.00 C ATOM 44 O ARG A 3 41.816 52.637 40.052 1.00 0.00 O ATOM 45 CB ARG A 3 38.628 51.197 40.063 1.00 0.00 C ATOM 46 CG ARG A 3 37.193 51.210 40.580 1.00 0.00 C ATOM 47 CD ARG A 3 36.959 50.348 41.821 1.00 0.00 C ATOM 48 NE ARG A 3 35.596 50.438 42.330 1.00 0.00 N ATOM 49 CZ ARG A 3 35.097 51.241 43.286 1.00 0.00 C ATOM 50 NH1 ARG A 3 35.759 52.252 43.866 1.00 0.00 N ATOM 51 NH2 ARG A 3 33.922 51.019 43.881 1.00 0.00 N ATOM 0 H ARG A 3 39.831 53.770 40.367 1.00 0.00 H new ATOM 0 HA ARG A 3 39.762 51.285 41.877 1.00 0.00 H new ATOM 0 HB2 ARG A 3 38.635 51.712 39.102 1.00 0.00 H new ATOM 0 HB3 ARG A 3 38.898 50.159 39.870 1.00 0.00 H new ATOM 0 HG2 ARG A 3 36.912 52.238 40.809 1.00 0.00 H new ATOM 0 HG3 ARG A 3 36.531 50.868 39.785 1.00 0.00 H new ATOM 0 HD2 ARG A 3 37.183 49.309 41.582 1.00 0.00 H new ATOM 0 HD3 ARG A 3 37.654 50.652 42.604 1.00 0.00 H new ATOM 0 HE ARG A 3 34.925 49.801 41.900 1.00 0.00 H new ATOM 0 HH11 ARG A 3 36.718 52.460 43.588 1.00 0.00 H new ATOM 0 HH12 ARG A 3 35.304 52.813 44.586 1.00 0.00 H new ATOM 0 HH21 ARG A 3 33.360 50.210 43.615 1.00 0.00 H new ATOM 0 HH22 ARG A 3 33.586 51.658 44.602 1.00 0.00 H new ATOM 65 N THR A 4 41.520 50.422 39.957 1.00 0.00 N ATOM 66 CA THR A 4 42.741 49.999 39.301 1.00 0.00 C ATOM 67 C THR A 4 42.511 48.694 38.557 1.00 0.00 C ATOM 68 O THR A 4 42.156 47.631 39.054 1.00 0.00 O ATOM 69 CB THR A 4 43.904 49.983 40.289 1.00 0.00 C ATOM 70 OG1 THR A 4 44.291 51.294 40.644 1.00 0.00 O ATOM 71 CG2 THR A 4 45.231 49.428 39.786 1.00 0.00 C ATOM 0 H THR A 4 40.942 49.617 40.198 1.00 0.00 H new ATOM 0 HA THR A 4 43.031 50.721 38.538 1.00 0.00 H new ATOM 0 HB THR A 4 43.488 49.358 41.079 1.00 0.00 H new ATOM 0 HG1 THR A 4 43.582 51.923 40.395 1.00 0.00 H new ATOM 0 HG21 THR A 4 45.971 49.474 40.585 1.00 0.00 H new ATOM 0 HG22 THR A 4 45.097 48.392 39.474 1.00 0.00 H new ATOM 0 HG23 THR A 4 45.575 50.020 38.938 1.00 0.00 H new ATOM 79 N ARG A 5 42.593 48.818 37.225 1.00 0.00 N ATOM 80 CA ARG A 5 42.461 47.864 36.148 1.00 0.00 C ATOM 81 C ARG A 5 43.821 47.724 35.473 1.00 0.00 C ATOM 82 O ARG A 5 44.437 48.758 35.235 1.00 0.00 O ATOM 83 CB ARG A 5 41.477 48.158 35.020 1.00 0.00 C ATOM 84 CG ARG A 5 41.270 46.973 34.082 1.00 0.00 C ATOM 85 CD ARG A 5 39.956 46.837 33.322 1.00 0.00 C ATOM 86 NE ARG A 5 39.510 48.088 32.720 1.00 0.00 N ATOM 87 CZ ARG A 5 38.717 48.119 31.636 1.00 0.00 C ATOM 88 NH1 ARG A 5 38.791 47.191 30.670 1.00 0.00 N ATOM 89 NH2 ARG A 5 37.898 49.169 31.492 1.00 0.00 N ATOM 0 H ARG A 5 42.784 49.741 36.835 1.00 0.00 H new ATOM 0 HA ARG A 5 42.069 46.982 36.654 1.00 0.00 H new ATOM 0 HB2 ARG A 5 40.517 48.446 35.449 1.00 0.00 H new ATOM 0 HB3 ARG A 5 41.838 49.011 34.444 1.00 0.00 H new ATOM 0 HG2 ARG A 5 42.073 46.996 33.345 1.00 0.00 H new ATOM 0 HG3 ARG A 5 41.403 46.065 34.669 1.00 0.00 H new ATOM 0 HD2 ARG A 5 40.071 46.086 32.541 1.00 0.00 H new ATOM 0 HD3 ARG A 5 39.186 46.473 34.002 1.00 0.00 H new ATOM 0 HE ARG A 5 39.810 48.970 33.136 1.00 0.00 H new ATOM 0 HH11 ARG A 5 39.466 46.430 30.745 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.172 47.247 29.861 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.891 49.910 32.193 1.00 0.00 H new ATOM 0 HH22 ARG A 5 37.281 49.227 30.682 1.00 0.00 H new ATOM 103 N LYS A 6 44.305 46.478 35.430 1.00 0.00 N ATOM 104 CA LYS A 6 45.625 46.016 35.033 1.00 0.00 C ATOM 105 C LYS A 6 46.816 46.736 35.647 1.00 0.00 C ATOM 106 O LYS A 6 47.767 47.185 35.017 1.00 0.00 O ATOM 107 CB LYS A 6 45.744 45.847 33.526 1.00 0.00 C ATOM 108 CG LYS A 6 44.634 45.099 32.793 1.00 0.00 C ATOM 109 CD LYS A 6 44.410 43.670 33.277 1.00 0.00 C ATOM 110 CE LYS A 6 43.350 42.930 32.486 1.00 0.00 C ATOM 111 NZ LYS A 6 43.111 41.544 32.941 1.00 0.00 N ATOM 0 H LYS A 6 43.714 45.692 35.702 1.00 0.00 H new ATOM 0 HA LYS A 6 45.693 45.028 35.489 1.00 0.00 H new ATOM 0 HB2 LYS A 6 45.823 46.841 33.085 1.00 0.00 H new ATOM 0 HB3 LYS A 6 46.683 45.332 33.322 1.00 0.00 H new ATOM 0 HG2 LYS A 6 43.704 45.656 32.902 1.00 0.00 H new ATOM 0 HG3 LYS A 6 44.869 45.076 31.729 1.00 0.00 H new ATOM 0 HD2 LYS A 6 45.350 43.121 33.215 1.00 0.00 H new ATOM 0 HD3 LYS A 6 44.122 43.690 34.328 1.00 0.00 H new ATOM 0 HE2 LYS A 6 42.414 43.486 32.545 1.00 0.00 H new ATOM 0 HE3 LYS A 6 43.644 42.910 31.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 42.374 41.107 32.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 43.991 40.995 32.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 42.800 41.553 33.933 1.00 0.00 H new ATOM 125 N GLY A 7 46.854 46.758 36.988 1.00 0.00 N ATOM 126 CA GLY A 7 47.864 47.491 37.720 1.00 0.00 C ATOM 127 C GLY A 7 48.015 48.951 37.309 1.00 0.00 C ATOM 128 O GLY A 7 49.143 49.412 37.438 1.00 0.00 O ATOM 0 H GLY A 7 46.184 46.267 37.580 1.00 0.00 H new ATOM 0 HA2 GLY A 7 47.625 47.450 38.783 1.00 0.00 H new ATOM 0 HA3 GLY A 7 48.823 46.990 37.590 1.00 0.00 H new ATOM 132 N ARG A 8 46.982 49.622 36.787 1.00 0.00 N ATOM 133 CA ARG A 8 46.917 51.057 36.643 1.00 0.00 C ATOM 134 C ARG A 8 45.623 51.699 37.127 1.00 0.00 C ATOM 135 O ARG A 8 44.519 51.188 36.978 1.00 0.00 O ATOM 136 CB ARG A 8 47.367 51.439 35.240 1.00 0.00 C ATOM 137 CG ARG A 8 46.553 50.996 34.030 1.00 0.00 C ATOM 138 CD ARG A 8 47.240 51.397 32.724 1.00 0.00 C ATOM 139 NE ARG A 8 47.130 52.833 32.486 1.00 0.00 N ATOM 140 CZ ARG A 8 47.935 53.417 31.584 1.00 0.00 C ATOM 141 NH1 ARG A 8 48.880 52.790 30.873 1.00 0.00 N ATOM 142 NH2 ARG A 8 47.799 54.757 31.486 1.00 0.00 N ATOM 0 H ARG A 8 46.144 49.151 36.445 1.00 0.00 H new ATOM 0 HA ARG A 8 47.623 51.503 37.343 1.00 0.00 H new ATOM 0 HB2 ARG A 8 47.432 52.526 35.206 1.00 0.00 H new ATOM 0 HB3 ARG A 8 48.378 51.054 35.108 1.00 0.00 H new ATOM 0 HG2 ARG A 8 46.418 49.915 34.056 1.00 0.00 H new ATOM 0 HG3 ARG A 8 45.560 51.443 34.073 1.00 0.00 H new ATOM 0 HD2 ARG A 8 48.291 51.112 32.761 1.00 0.00 H new ATOM 0 HD3 ARG A 8 46.791 50.853 31.893 1.00 0.00 H new ATOM 0 HE ARG A 8 46.447 53.388 33.001 1.00 0.00 H new ATOM 0 HH11 ARG A 8 49.032 51.789 30.997 1.00 0.00 H new ATOM 0 HH12 ARG A 8 49.448 53.313 30.207 1.00 0.00 H new ATOM 0 HH21 ARG A 8 47.123 55.245 32.073 1.00 0.00 H new ATOM 0 HH22 ARG A 8 48.372 55.281 30.825 1.00 0.00 H new ATOM 156 N ARG A 9 45.705 52.950 37.607 1.00 0.00 N ATOM 157 CA ARG A 9 44.723 53.838 38.180 1.00 0.00 C ATOM 158 C ARG A 9 43.715 54.447 37.209 1.00 0.00 C ATOM 159 O ARG A 9 44.117 55.238 36.358 1.00 0.00 O ATOM 160 CB ARG A 9 45.317 54.939 39.050 1.00 0.00 C ATOM 161 CG ARG A 9 44.238 55.613 39.893 1.00 0.00 C ATOM 162 CD ARG A 9 44.800 56.741 40.770 1.00 0.00 C ATOM 163 NE ARG A 9 45.277 57.864 39.967 1.00 0.00 N ATOM 164 CZ ARG A 9 46.459 58.488 40.086 1.00 0.00 C ATOM 165 NH1 ARG A 9 47.341 58.225 41.046 1.00 0.00 N ATOM 166 NH2 ARG A 9 46.897 59.407 39.214 1.00 0.00 N ATOM 0 H ARG A 9 46.612 53.417 37.590 1.00 0.00 H new ATOM 0 HA ARG A 9 44.163 53.148 38.811 1.00 0.00 H new ATOM 0 HB2 ARG A 9 46.083 54.519 39.702 1.00 0.00 H new ATOM 0 HB3 ARG A 9 45.807 55.681 38.419 1.00 0.00 H new ATOM 0 HG2 ARG A 9 43.467 56.017 39.237 1.00 0.00 H new ATOM 0 HG3 ARG A 9 43.758 54.868 40.528 1.00 0.00 H new ATOM 0 HD2 ARG A 9 44.028 57.087 41.457 1.00 0.00 H new ATOM 0 HD3 ARG A 9 45.618 56.355 41.378 1.00 0.00 H new ATOM 0 HE ARG A 9 44.648 58.209 39.242 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.135 57.513 41.747 1.00 0.00 H new ATOM 0 HH12 ARG A 9 48.223 58.735 41.082 1.00 0.00 H new ATOM 0 HH21 ARG A 9 46.322 59.663 38.411 1.00 0.00 H new ATOM 0 HH22 ARG A 9 47.805 59.850 39.353 1.00 0.00 H new ATOM 180 N ILE A 10 42.444 54.080 37.334 1.00 0.00 N ATOM 181 CA ILE A 10 41.401 54.374 36.369 1.00 0.00 C ATOM 182 C ILE A 10 40.248 54.971 37.165 1.00 0.00 C ATOM 183 O ILE A 10 40.007 54.523 38.280 1.00 0.00 O ATOM 184 CB ILE A 10 41.093 53.089 35.606 1.00 0.00 C ATOM 185 CG1 ILE A 10 40.036 53.370 34.545 1.00 0.00 C ATOM 186 CG2 ILE A 10 40.549 51.972 36.502 1.00 0.00 C ATOM 187 CD1 ILE A 10 39.819 52.227 33.548 1.00 0.00 C ATOM 0 H ILE A 10 42.105 53.552 38.138 1.00 0.00 H new ATOM 0 HA ILE A 10 41.669 55.101 35.603 1.00 0.00 H new ATOM 0 HB ILE A 10 42.037 52.758 35.173 1.00 0.00 H new ATOM 0 HG12 ILE A 10 39.090 53.588 35.041 1.00 0.00 H new ATOM 0 HG13 ILE A 10 40.321 54.267 33.995 1.00 0.00 H new ATOM 0 HG21 ILE A 10 40.350 51.086 35.899 1.00 0.00 H new ATOM 0 HG22 ILE A 10 41.284 51.731 37.270 1.00 0.00 H new ATOM 0 HG23 ILE A 10 39.625 52.303 36.976 1.00 0.00 H new ATOM 0 HD11 ILE A 10 39.051 52.512 32.829 1.00 0.00 H new ATOM 0 HD12 ILE A 10 40.751 52.022 33.021 1.00 0.00 H new ATOM 0 HD13 ILE A 10 39.501 51.333 34.084 1.00 0.00 H new ATOM 199 N ARG A 11 39.510 55.923 36.595 1.00 0.00 N ATOM 200 CA ARG A 11 38.469 56.665 37.278 1.00 0.00 C ATOM 201 C ARG A 11 37.187 56.243 36.557 1.00 0.00 C ATOM 202 O ARG A 11 37.076 56.199 35.344 1.00 0.00 O ATOM 203 CB ARG A 11 38.663 58.177 37.277 1.00 0.00 C ATOM 204 CG ARG A 11 39.950 58.535 38.024 1.00 0.00 C ATOM 205 CD ARG A 11 40.101 60.041 38.169 1.00 0.00 C ATOM 206 NE ARG A 11 41.200 60.520 39.013 1.00 0.00 N ATOM 207 CZ ARG A 11 42.429 60.846 38.593 1.00 0.00 C ATOM 208 NH1 ARG A 11 42.759 61.279 37.368 1.00 0.00 N ATOM 209 NH2 ARG A 11 43.475 60.791 39.425 1.00 0.00 N ATOM 0 H ARG A 11 39.628 56.201 35.621 1.00 0.00 H new ATOM 0 HA ARG A 11 38.460 56.434 38.343 1.00 0.00 H new ATOM 0 HB2 ARG A 11 38.712 58.546 36.252 1.00 0.00 H new ATOM 0 HB3 ARG A 11 37.810 58.663 37.750 1.00 0.00 H new ATOM 0 HG2 ARG A 11 39.942 58.071 39.010 1.00 0.00 H new ATOM 0 HG3 ARG A 11 40.809 58.131 37.488 1.00 0.00 H new ATOM 0 HD2 ARG A 11 40.228 60.466 37.174 1.00 0.00 H new ATOM 0 HD3 ARG A 11 39.168 60.438 38.569 1.00 0.00 H new ATOM 0 HE ARG A 11 41.011 60.613 40.011 1.00 0.00 H new ATOM 0 HH11 ARG A 11 42.039 61.386 36.654 1.00 0.00 H new ATOM 0 HH12 ARG A 11 43.730 61.501 37.150 1.00 0.00 H new ATOM 0 HH21 ARG A 11 43.342 60.498 40.393 1.00 0.00 H new ATOM 0 HH22 ARG A 11 44.406 61.042 39.092 1.00 0.00 H new ATOM 223 N ILE A 12 36.218 55.957 37.426 1.00 0.00 N ATOM 224 CA ILE A 12 34.968 55.319 37.051 1.00 0.00 C ATOM 225 C ILE A 12 33.865 56.235 37.561 1.00 0.00 C ATOM 226 O ILE A 12 33.362 56.094 38.679 1.00 0.00 O ATOM 227 CB ILE A 12 34.926 53.944 37.718 1.00 0.00 C ATOM 228 CG1 ILE A 12 36.158 53.060 37.521 1.00 0.00 C ATOM 229 CG2 ILE A 12 33.658 53.171 37.381 1.00 0.00 C ATOM 230 CD1 ILE A 12 36.520 52.553 36.127 1.00 0.00 C ATOM 0 H ILE A 12 36.285 56.167 38.422 1.00 0.00 H new ATOM 0 HA ILE A 12 34.855 55.171 35.977 1.00 0.00 H new ATOM 0 HB ILE A 12 34.925 54.195 38.779 1.00 0.00 H new ATOM 0 HG12 ILE A 12 37.018 53.614 37.898 1.00 0.00 H new ATOM 0 HG13 ILE A 12 36.036 52.187 38.162 1.00 0.00 H new ATOM 0 HG21 ILE A 12 33.679 52.202 37.880 1.00 0.00 H new ATOM 0 HG22 ILE A 12 32.788 53.734 37.719 1.00 0.00 H new ATOM 0 HG23 ILE A 12 33.598 53.023 36.303 1.00 0.00 H new ATOM 0 HD11 ILE A 12 37.422 51.943 36.184 1.00 0.00 H new ATOM 0 HD12 ILE A 12 35.700 51.952 35.734 1.00 0.00 H new ATOM 0 HD13 ILE A 12 36.697 53.401 35.466 1.00 0.00 H new