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+ -159:sc= 0.0133 (180deg=-0.364) USER MOD Single : A 4 THR OG1 : rot 27:sc= 0.381 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 31.543 55.341 39.936 1.00 0.00 N ATOM 2 CA ARG A 1 32.143 54.103 40.393 1.00 0.00 C ATOM 3 C ARG A 1 33.571 53.902 39.906 1.00 0.00 C ATOM 4 O ARG A 1 33.938 54.285 38.796 1.00 0.00 O ATOM 5 CB ARG A 1 31.218 52.972 39.955 1.00 0.00 C ATOM 6 CG ARG A 1 29.790 52.953 40.501 1.00 0.00 C ATOM 7 CD ARG A 1 28.929 51.828 39.925 1.00 0.00 C ATOM 8 NE ARG A 1 29.581 50.544 40.205 1.00 0.00 N ATOM 9 CZ ARG A 1 29.414 49.410 39.500 1.00 0.00 C ATOM 10 NH1 ARG A 1 28.551 49.228 38.487 1.00 0.00 N ATOM 11 NH2 ARG A 1 30.242 48.367 39.664 1.00 0.00 N ATOM 0 H1 ARG A 1 30.749 55.592 40.558 1.00 0.00 H new ATOM 0 H2 ARG A 1 32.254 56.100 39.958 1.00 0.00 H new ATOM 0 H3 ARG A 1 31.196 55.220 38.963 1.00 0.00 H new ATOM 0 HA ARG A 1 32.240 54.126 41.478 1.00 0.00 H new ATOM 0 HB2 ARG A 1 31.158 52.994 38.867 1.00 0.00 H new ATOM 0 HB3 ARG A 1 31.692 52.029 40.229 1.00 0.00 H new ATOM 0 HG2 ARG A 1 29.826 52.853 41.586 1.00 0.00 H new ATOM 0 HG3 ARG A 1 29.315 53.910 40.285 1.00 0.00 H new ATOM 0 HD2 ARG A 1 27.933 51.850 40.368 1.00 0.00 H new ATOM 0 HD3 ARG A 1 28.803 51.961 38.851 1.00 0.00 H new ATOM 0 HE ARG A 1 30.216 50.508 41.003 1.00 0.00 H new ATOM 0 HH11 ARG A 1 27.945 49.993 38.189 1.00 0.00 H new ATOM 0 HH12 ARG A 1 28.501 48.325 38.015 1.00 0.00 H new ATOM 0 HH21 ARG A 1 31.012 48.427 40.331 1.00 0.00 H new ATOM 0 HH22 ARG A 1 30.102 47.514 39.122 1.00 0.00 H new ATOM 25 N VAL A 2 34.394 53.143 40.641 1.00 0.00 N ATOM 26 CA VAL A 2 35.774 52.969 40.247 1.00 0.00 C ATOM 27 C VAL A 2 36.158 51.496 40.149 1.00 0.00 C ATOM 28 O VAL A 2 35.900 50.771 41.107 1.00 0.00 O ATOM 29 CB VAL A 2 36.690 53.760 41.174 1.00 0.00 C ATOM 30 CG1 VAL A 2 38.086 53.917 40.597 1.00 0.00 C ATOM 31 CG2 VAL A 2 36.174 55.114 41.654 1.00 0.00 C ATOM 0 H VAL A 2 34.124 52.653 41.494 1.00 0.00 H new ATOM 0 HA VAL A 2 35.900 53.371 39.242 1.00 0.00 H new ATOM 0 HB VAL A 2 36.716 53.135 42.067 1.00 0.00 H new ATOM 0 HG11 VAL A 2 38.704 54.487 41.291 1.00 0.00 H new ATOM 0 HG12 VAL A 2 38.528 52.933 40.441 1.00 0.00 H new ATOM 0 HG13 VAL A 2 38.029 54.444 39.645 1.00 0.00 H new ATOM 0 HG21 VAL A 2 36.916 55.576 42.305 1.00 0.00 H new ATOM 0 HG22 VAL A 2 35.993 55.760 40.795 1.00 0.00 H new ATOM 0 HG23 VAL A 2 35.244 54.974 42.205 1.00 0.00 H new ATOM 41 N ARG A 3 36.930 51.097 39.134 1.00 0.00 N ATOM 42 CA ARG A 3 37.628 49.830 39.032 1.00 0.00 C ATOM 43 C ARG A 3 39.140 49.966 38.913 1.00 0.00 C ATOM 44 O ARG A 3 39.675 51.051 38.715 1.00 0.00 O ATOM 45 CB ARG A 3 37.078 49.140 37.785 1.00 0.00 C ATOM 46 CG ARG A 3 35.601 48.792 37.681 1.00 0.00 C ATOM 47 CD ARG A 3 35.196 47.995 36.446 1.00 0.00 C ATOM 48 NE ARG A 3 35.872 46.698 36.423 1.00 0.00 N ATOM 49 CZ ARG A 3 35.617 45.789 35.465 1.00 0.00 C ATOM 50 NH1 ARG A 3 34.626 45.927 34.573 1.00 0.00 N ATOM 51 NH2 ARG A 3 36.280 44.628 35.436 1.00 0.00 N ATOM 0 H ARG A 3 37.088 51.690 38.319 1.00 0.00 H new ATOM 0 HA ARG A 3 37.460 49.262 39.947 1.00 0.00 H new ATOM 0 HB2 ARG A 3 37.319 49.776 36.933 1.00 0.00 H new ATOM 0 HB3 ARG A 3 37.636 48.212 37.658 1.00 0.00 H new ATOM 0 HG2 ARG A 3 35.317 48.224 38.567 1.00 0.00 H new ATOM 0 HG3 ARG A 3 35.026 49.718 37.698 1.00 0.00 H new ATOM 0 HD2 ARG A 3 34.116 47.848 36.440 1.00 0.00 H new ATOM 0 HD3 ARG A 3 35.446 48.557 35.546 1.00 0.00 H new ATOM 0 HE ARG A 3 36.552 46.478 37.150 1.00 0.00 H new ATOM 0 HH11 ARG A 3 34.025 46.750 34.602 1.00 0.00 H new ATOM 0 HH12 ARG A 3 34.473 45.209 33.865 1.00 0.00 H new ATOM 0 HH21 ARG A 3 36.986 44.426 36.144 1.00 0.00 H new ATOM 0 HH22 ARG A 3 36.080 43.945 34.706 1.00 0.00 H new ATOM 65 N THR A 4 39.837 48.821 38.918 1.00 0.00 N ATOM 66 CA THR A 4 41.184 48.755 38.397 1.00 0.00 C ATOM 67 C THR A 4 41.274 47.840 37.180 1.00 0.00 C ATOM 68 O THR A 4 40.488 46.919 37.000 1.00 0.00 O ATOM 69 CB THR A 4 42.152 48.475 39.544 1.00 0.00 C ATOM 70 OG1 THR A 4 43.451 48.780 39.111 1.00 0.00 O ATOM 71 CG2 THR A 4 42.053 47.017 40.000 1.00 0.00 C ATOM 0 H THR A 4 39.480 47.937 39.279 1.00 0.00 H new ATOM 0 HA THR A 4 41.495 49.716 37.988 1.00 0.00 H new ATOM 0 HB THR A 4 41.896 49.096 40.402 1.00 0.00 H new ATOM 0 HG1 THR A 4 43.410 49.465 38.411 1.00 0.00 H new ATOM 0 HG21 THR A 4 42.752 46.843 40.818 1.00 0.00 H new ATOM 0 HG22 THR A 4 41.038 46.810 40.340 1.00 0.00 H new ATOM 0 HG23 THR A 4 42.298 46.358 39.167 1.00 0.00 H new ATOM 79 N ARG A 5 42.234 48.127 36.296 1.00 0.00 N ATOM 80 CA ARG A 5 42.573 47.394 35.095 1.00 0.00 C ATOM 81 C ARG A 5 44.024 47.576 34.657 1.00 0.00 C ATOM 82 O ARG A 5 44.413 48.688 34.305 1.00 0.00 O ATOM 83 CB ARG A 5 41.631 47.839 33.978 1.00 0.00 C ATOM 84 CG ARG A 5 41.954 47.213 32.620 1.00 0.00 C ATOM 85 CD ARG A 5 40.937 47.469 31.511 1.00 0.00 C ATOM 86 NE ARG A 5 41.227 46.965 30.175 1.00 0.00 N ATOM 87 CZ ARG A 5 41.829 47.549 29.126 1.00 0.00 C ATOM 88 NH1 ARG A 5 42.274 48.793 29.339 1.00 0.00 N ATOM 89 NH2 ARG A 5 42.085 47.060 27.897 1.00 0.00 N ATOM 0 H ARG A 5 42.834 48.942 36.421 1.00 0.00 H new ATOM 0 HA ARG A 5 42.458 46.332 35.313 1.00 0.00 H new ATOM 0 HB2 ARG A 5 40.608 47.583 34.253 1.00 0.00 H new ATOM 0 HB3 ARG A 5 41.674 48.924 33.888 1.00 0.00 H new ATOM 0 HG2 ARG A 5 42.924 47.586 32.291 1.00 0.00 H new ATOM 0 HG3 ARG A 5 42.055 46.136 32.753 1.00 0.00 H new ATOM 0 HD2 ARG A 5 39.986 47.042 31.828 1.00 0.00 H new ATOM 0 HD3 ARG A 5 40.793 48.547 31.435 1.00 0.00 H new ATOM 0 HE ARG A 5 40.921 46.006 30.008 1.00 0.00 H new ATOM 0 HH11 ARG A 5 42.145 49.232 30.251 1.00 0.00 H new ATOM 0 HH12 ARG A 5 42.742 49.302 28.590 1.00 0.00 H new ATOM 0 HH21 ARG A 5 41.806 46.108 27.659 1.00 0.00 H new ATOM 0 HH22 ARG A 5 42.557 47.642 27.205 1.00 0.00 H new ATOM 103 N LYS A 6 44.819 46.515 34.741 1.00 0.00 N ATOM 104 CA LYS A 6 46.193 46.417 34.289 1.00 0.00 C ATOM 105 C LYS A 6 47.042 47.626 34.657 1.00 0.00 C ATOM 106 O LYS A 6 47.430 48.384 33.763 1.00 0.00 O ATOM 107 CB LYS A 6 46.130 46.022 32.818 1.00 0.00 C ATOM 108 CG LYS A 6 45.419 44.693 32.553 1.00 0.00 C ATOM 109 CD LYS A 6 46.334 43.548 32.977 1.00 0.00 C ATOM 110 CE LYS A 6 46.002 42.230 32.286 1.00 0.00 C ATOM 111 NZ LYS A 6 44.788 41.665 32.909 1.00 0.00 N ATOM 0 H LYS A 6 44.493 45.642 35.156 1.00 0.00 H new ATOM 0 HA LYS A 6 46.748 45.642 34.818 1.00 0.00 H new ATOM 0 HB2 LYS A 6 45.620 46.810 32.264 1.00 0.00 H new ATOM 0 HB3 LYS A 6 47.145 45.962 32.426 1.00 0.00 H new ATOM 0 HG2 LYS A 6 44.481 44.651 33.107 1.00 0.00 H new ATOM 0 HG3 LYS A 6 45.169 44.604 31.496 1.00 0.00 H new ATOM 0 HD2 LYS A 6 47.367 43.816 32.757 1.00 0.00 H new ATOM 0 HD3 LYS A 6 46.262 43.414 34.056 1.00 0.00 H new ATOM 0 HE2 LYS A 6 45.840 42.392 31.220 1.00 0.00 H new ATOM 0 HE3 LYS A 6 46.835 41.533 32.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 44.548 40.764 32.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 44.962 41.500 33.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 43.998 42.332 32.797 1.00 0.00 H new ATOM 125 N GLY A 7 47.242 47.862 35.953 1.00 0.00 N ATOM 126 CA GLY A 7 47.949 49.008 36.477 1.00 0.00 C ATOM 127 C GLY A 7 47.353 50.413 36.481 1.00 0.00 C ATOM 128 O GLY A 7 48.014 51.374 36.835 1.00 0.00 O ATOM 0 H GLY A 7 46.902 47.235 36.682 1.00 0.00 H new ATOM 0 HA2 GLY A 7 48.198 48.773 37.512 1.00 0.00 H new ATOM 0 HA3 GLY A 7 48.889 49.071 35.929 1.00 0.00 H new ATOM 132 N ARG A 8 46.107 50.624 36.048 1.00 0.00 N ATOM 133 CA ARG A 8 45.371 51.873 36.041 1.00 0.00 C ATOM 134 C ARG A 8 44.092 51.809 36.857 1.00 0.00 C ATOM 135 O ARG A 8 43.423 50.785 36.848 1.00 0.00 O ATOM 136 CB ARG A 8 45.179 52.395 34.612 1.00 0.00 C ATOM 137 CG ARG A 8 46.577 52.730 34.111 1.00 0.00 C ATOM 138 CD ARG A 8 46.354 53.189 32.669 1.00 0.00 C ATOM 139 NE ARG A 8 47.564 53.745 32.057 1.00 0.00 N ATOM 140 CZ ARG A 8 47.968 53.593 30.791 1.00 0.00 C ATOM 141 NH1 ARG A 8 47.370 52.848 29.851 1.00 0.00 N ATOM 142 NH2 ARG A 8 49.020 54.306 30.362 1.00 0.00 N ATOM 0 H ARG A 8 45.551 49.860 35.665 1.00 0.00 H new ATOM 0 HA ARG A 8 45.979 52.617 36.556 1.00 0.00 H new ATOM 0 HB2 ARG A 8 44.705 51.644 33.980 1.00 0.00 H new ATOM 0 HB3 ARG A 8 44.536 53.275 34.599 1.00 0.00 H new ATOM 0 HG2 ARG A 8 47.039 53.513 34.712 1.00 0.00 H new ATOM 0 HG3 ARG A 8 47.236 51.863 34.156 1.00 0.00 H new ATOM 0 HD2 ARG A 8 46.006 52.345 32.073 1.00 0.00 H new ATOM 0 HD3 ARG A 8 45.564 53.940 32.649 1.00 0.00 H new ATOM 0 HE ARG A 8 48.162 54.308 32.661 1.00 0.00 H new ATOM 0 HH11 ARG A 8 46.522 52.328 30.076 1.00 0.00 H new ATOM 0 HH12 ARG A 8 47.763 52.801 28.911 1.00 0.00 H new ATOM 0 HH21 ARG A 8 49.494 54.948 30.997 1.00 0.00 H new ATOM 0 HH22 ARG A 8 49.346 54.206 29.401 1.00 0.00 H new ATOM 156 N ARG A 9 43.663 52.928 37.455 1.00 0.00 N ATOM 157 CA ARG A 9 42.317 53.046 37.978 1.00 0.00 C ATOM 158 C ARG A 9 41.370 53.721 37.007 1.00 0.00 C ATOM 159 O ARG A 9 41.397 54.919 36.730 1.00 0.00 O ATOM 160 CB ARG A 9 42.201 53.878 39.252 1.00 0.00 C ATOM 161 CG ARG A 9 42.973 53.288 40.429 1.00 0.00 C ATOM 162 CD ARG A 9 42.863 53.998 41.772 1.00 0.00 C ATOM 163 NE ARG A 9 43.583 55.271 41.753 1.00 0.00 N ATOM 164 CZ ARG A 9 44.899 55.500 41.875 1.00 0.00 C ATOM 165 NH1 ARG A 9 45.818 54.620 42.283 1.00 0.00 N ATOM 166 NH2 ARG A 9 45.287 56.766 41.671 1.00 0.00 N ATOM 0 H ARG A 9 44.238 53.760 37.584 1.00 0.00 H new ATOM 0 HA ARG A 9 42.056 52.005 38.169 1.00 0.00 H new ATOM 0 HB2 ARG A 9 42.567 54.886 39.055 1.00 0.00 H new ATOM 0 HB3 ARG A 9 41.149 53.968 39.524 1.00 0.00 H new ATOM 0 HG2 ARG A 9 42.642 52.258 40.565 1.00 0.00 H new ATOM 0 HG3 ARG A 9 44.027 53.250 40.154 1.00 0.00 H new ATOM 0 HD2 ARG A 9 41.814 54.173 42.010 1.00 0.00 H new ATOM 0 HD3 ARG A 9 43.266 53.360 42.559 1.00 0.00 H new ATOM 0 HE ARG A 9 43.003 56.101 41.630 1.00 0.00 H new ATOM 0 HH11 ARG A 9 45.539 53.672 42.536 1.00 0.00 H new ATOM 0 HH12 ARG A 9 46.798 54.896 42.341 1.00 0.00 H new ATOM 0 HH21 ARG A 9 44.596 57.480 41.440 1.00 0.00 H new ATOM 0 HH22 ARG A 9 46.273 57.016 41.747 1.00 0.00 H new ATOM 180 N ILE A 10 40.277 52.995 36.728 1.00 0.00 N ATOM 181 CA ILE A 10 39.429 53.309 35.605 1.00 0.00 C ATOM 182 C ILE A 10 37.987 53.369 36.076 1.00 0.00 C ATOM 183 O ILE A 10 37.465 52.565 36.849 1.00 0.00 O ATOM 184 CB ILE A 10 39.644 52.277 34.496 1.00 0.00 C ATOM 185 CG1 ILE A 10 38.677 52.478 33.329 1.00 0.00 C ATOM 186 CG2 ILE A 10 39.530 50.832 34.983 1.00 0.00 C ATOM 187 CD1 ILE A 10 38.994 51.701 32.060 1.00 0.00 C ATOM 0 H ILE A 10 39.973 52.189 37.274 1.00 0.00 H new ATOM 0 HA ILE A 10 39.682 54.284 35.188 1.00 0.00 H new ATOM 0 HB ILE A 10 40.667 52.445 34.158 1.00 0.00 H new ATOM 0 HG12 ILE A 10 37.676 52.201 33.660 1.00 0.00 H new ATOM 0 HG13 ILE A 10 38.650 53.540 33.084 1.00 0.00 H new ATOM 0 HG21 ILE A 10 39.693 50.152 34.147 1.00 0.00 H new ATOM 0 HG22 ILE A 10 40.280 50.647 35.752 1.00 0.00 H new ATOM 0 HG23 ILE A 10 38.536 50.665 35.398 1.00 0.00 H new ATOM 0 HD11 ILE A 10 38.243 51.921 31.301 1.00 0.00 H new ATOM 0 HD12 ILE A 10 39.978 51.992 31.691 1.00 0.00 H new ATOM 0 HD13 ILE A 10 38.989 50.633 32.277 1.00 0.00 H new ATOM 199 N ARG A 11 37.318 54.415 35.589 1.00 0.00 N ATOM 200 CA ARG A 11 35.978 54.756 36.030 1.00 0.00 C ATOM 201 C ARG A 11 34.864 54.156 35.166 1.00 0.00 C ATOM 202 O ARG A 11 34.940 54.103 33.941 1.00 0.00 O ATOM 203 CB ARG A 11 35.786 56.260 36.221 1.00 0.00 C ATOM 204 CG ARG A 11 36.832 56.801 37.199 1.00 0.00 C ATOM 205 CD ARG A 11 36.838 58.305 37.428 1.00 0.00 C ATOM 206 NE ARG A 11 38.019 58.698 38.201 1.00 0.00 N ATOM 207 CZ ARG A 11 38.409 59.938 38.537 1.00 0.00 C ATOM 208 NH1 ARG A 11 37.800 61.000 37.985 1.00 0.00 N ATOM 209 NH2 ARG A 11 39.371 60.201 39.428 1.00 0.00 N ATOM 0 H ARG A 11 37.694 55.044 34.880 1.00 0.00 H new ATOM 0 HA ARG A 11 35.885 54.285 37.009 1.00 0.00 H new ATOM 0 HB2 ARG A 11 35.874 56.771 35.262 1.00 0.00 H new ATOM 0 HB3 ARG A 11 34.784 56.462 36.599 1.00 0.00 H new ATOM 0 HG2 ARG A 11 36.684 56.311 38.161 1.00 0.00 H new ATOM 0 HG3 ARG A 11 37.818 56.507 36.840 1.00 0.00 H new ATOM 0 HD2 ARG A 11 36.832 58.825 36.470 1.00 0.00 H new ATOM 0 HD3 ARG A 11 35.933 58.602 37.958 1.00 0.00 H new ATOM 0 HE ARG A 11 38.617 57.937 38.523 1.00 0.00 H new ATOM 0 HH11 ARG A 11 37.045 60.863 37.314 1.00 0.00 H new ATOM 0 HH12 ARG A 11 38.093 61.944 38.237 1.00 0.00 H new ATOM 0 HH21 ARG A 11 39.855 59.435 39.897 1.00 0.00 H new ATOM 0 HH22 ARG A 11 39.620 61.167 39.639 1.00 0.00 H new ATOM 223 N ILE A 12 33.794 53.741 35.842 1.00 0.00 N ATOM 224 CA ILE A 12 32.447 53.577 35.328 1.00 0.00 C ATOM 225 C ILE A 12 31.570 54.603 36.027 1.00 0.00 C ATOM 226 O ILE A 12 30.761 54.254 36.887 1.00 0.00 O ATOM 227 CB ILE A 12 32.032 52.126 35.486 1.00 0.00 C ATOM 228 CG1 ILE A 12 32.660 51.365 36.650 1.00 0.00 C ATOM 229 CG2 ILE A 12 32.205 51.358 34.180 1.00 0.00 C ATOM 230 CD1 ILE A 12 31.655 50.343 37.173 1.00 0.00 C ATOM 0 H ILE A 12 33.856 53.495 36.830 1.00 0.00 H new ATOM 0 HA ILE A 12 32.356 53.773 34.260 1.00 0.00 H new ATOM 0 HB ILE A 12 30.976 52.187 35.748 1.00 0.00 H new ATOM 0 HG12 ILE A 12 33.572 50.864 36.325 1.00 0.00 H new ATOM 0 HG13 ILE A 12 32.942 52.057 37.444 1.00 0.00 H new ATOM 0 HG21 ILE A 12 31.900 50.322 34.324 1.00 0.00 H new ATOM 0 HG22 ILE A 12 31.588 51.814 33.406 1.00 0.00 H new ATOM 0 HG23 ILE A 12 33.251 51.389 33.875 1.00 0.00 H new ATOM 0 HD11 ILE A 12 32.095 49.794 38.006 1.00 0.00 H new ATOM 0 HD12 ILE A 12 30.756 50.857 37.512 1.00 0.00 H new ATOM 0 HD13 ILE A 12 31.396 49.647 36.375 1.00 0.00 H new