USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 117 hydrogens (2 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 GLY N :NH3+ -119:sc= 0.121 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 167:sc= -0.018 (180deg=-0.216) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.769 3.572 -0.473 1.00 0.00 N ATOM 2 CA GLY A 1 2.215 3.582 0.890 1.00 0.00 C ATOM 3 C GLY A 1 2.405 2.234 1.571 1.00 0.00 C ATOM 4 O GLY A 1 2.928 1.298 0.969 1.00 0.00 O ATOM 0 H1 GLY A 1 3.524 4.284 -0.546 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.159 2.631 -0.682 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.016 3.795 -1.155 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.701 4.361 1.477 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.154 3.827 0.852 1.00 0.00 H new ATOM 10 N LEU A 2 1.980 2.135 2.835 1.00 0.00 N ATOM 11 CA LEU A 2 2.108 0.910 3.611 1.00 0.00 C ATOM 12 C LEU A 2 1.055 0.824 4.717 1.00 0.00 C ATOM 13 O LEU A 2 0.637 -0.272 5.083 1.00 0.00 O ATOM 14 CB LEU A 2 3.516 0.872 4.218 1.00 0.00 C ATOM 15 CG LEU A 2 3.764 -0.354 5.104 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.630 -1.650 4.304 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.175 -0.279 5.676 1.00 0.00 C ATOM 0 H LEU A 2 1.540 2.903 3.342 1.00 0.00 H new ATOM 0 HA LEU A 2 1.949 0.056 2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.251 0.884 3.413 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.674 1.775 4.808 1.00 0.00 H new ATOM 0 HG LEU A 2 3.021 -0.355 5.902 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.811 -2.502 4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.625 -1.719 3.889 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.358 -1.654 3.493 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.358 -1.148 6.308 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.898 -0.264 4.860 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.279 0.629 6.270 1.00 0.00 H new ATOM 29 N PHE A 3 0.622 1.969 5.255 1.00 0.00 N ATOM 30 CA PHE A 3 -0.340 1.980 6.345 1.00 0.00 C ATOM 31 C PHE A 3 -1.654 1.254 6.103 1.00 0.00 C ATOM 32 O PHE A 3 -2.258 0.748 7.049 1.00 0.00 O ATOM 33 CB PHE A 3 -0.534 3.381 6.920 1.00 0.00 C ATOM 34 CG PHE A 3 0.543 3.762 7.905 1.00 0.00 C ATOM 35 CD1 PHE A 3 0.435 3.334 9.235 1.00 0.00 C ATOM 36 CD2 PHE A 3 1.640 4.531 7.500 1.00 0.00 C ATOM 37 CE1 PHE A 3 1.430 3.672 10.163 1.00 0.00 C ATOM 38 CE2 PHE A 3 2.632 4.873 8.430 1.00 0.00 C ATOM 39 CZ PHE A 3 2.529 4.443 9.761 1.00 0.00 C ATOM 0 H PHE A 3 0.925 2.894 4.950 1.00 0.00 H new ATOM 0 HA PHE A 3 0.132 1.360 7.107 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.547 4.105 6.105 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -1.505 3.436 7.411 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.415 2.744 9.545 1.00 0.00 H new ATOM 0 HD2 PHE A 3 1.722 4.860 6.475 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.350 3.338 11.187 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.478 5.469 8.121 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.296 4.706 10.475 1.00 0.00 H new ATOM 49 N ASP A 4 -2.103 1.192 4.851 1.00 0.00 N ATOM 50 CA ASP A 4 -3.328 0.474 4.542 1.00 0.00 C ATOM 51 C ASP A 4 -3.205 -1.017 4.849 1.00 0.00 C ATOM 52 O ASP A 4 -4.200 -1.675 5.153 1.00 0.00 O ATOM 53 CB ASP A 4 -3.759 0.721 3.096 1.00 0.00 C ATOM 54 CG ASP A 4 -4.187 2.163 2.834 1.00 0.00 C ATOM 55 OD1 ASP A 4 -4.482 2.465 1.656 1.00 0.00 O ATOM 56 OD2 ASP A 4 -4.220 2.960 3.801 1.00 0.00 O ATOM 0 H ASP A 4 -1.643 1.624 4.049 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.111 0.865 5.191 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.935 0.467 2.430 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.585 0.053 2.851 1.00 0.00 H new ATOM 61 N ILE A 5 -1.980 -1.549 4.767 1.00 0.00 N ATOM 62 CA ILE A 5 -1.693 -2.930 5.135 1.00 0.00 C ATOM 63 C ILE A 5 -1.564 -3.039 6.655 1.00 0.00 C ATOM 64 O ILE A 5 -1.980 -4.036 7.239 1.00 0.00 O ATOM 65 CB ILE A 5 -0.407 -3.383 4.430 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.633 -3.406 2.912 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.027 -4.760 4.940 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.660 -3.698 2.141 1.00 0.00 C ATOM 0 H ILE A 5 -1.164 -1.030 4.443 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.507 -3.582 4.818 1.00 0.00 H new ATOM 0 HB ILE A 5 0.393 -2.677 4.654 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.379 -4.163 2.668 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.037 -2.446 2.591 1.00 0.00 H new ATOM 0 HG21 ILE A 5 0.940 -5.066 4.430 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.211 -4.709 6.013 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.761 -5.487 4.741 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.452 -3.705 1.071 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.398 -2.927 2.363 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.051 -4.671 2.441 1.00 0.00 H new ATOM 80 N VAL A 6 -0.986 -2.024 7.304 1.00 0.00 N ATOM 81 CA VAL A 6 -0.819 -2.036 8.755 1.00 0.00 C ATOM 82 C VAL A 6 -2.178 -2.071 9.456 1.00 0.00 C ATOM 83 O VAL A 6 -2.309 -2.695 10.508 1.00 0.00 O ATOM 84 CB VAL A 6 -0.013 -0.810 9.198 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.200 -0.813 10.710 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.353 -0.789 8.512 1.00 0.00 C ATOM 0 H VAL A 6 -0.627 -1.186 6.846 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.272 -2.936 9.037 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.583 0.075 8.915 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.775 0.067 10.998 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.767 -0.796 11.214 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.744 -1.712 10.999 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.911 0.089 8.839 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.907 -1.690 8.776 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.217 -0.751 7.431 1.00 0.00 H new ATOM 96 N LYS A 7 -3.192 -1.411 8.889 1.00 0.00 N ATOM 97 CA LYS A 7 -4.531 -1.432 9.463 1.00 0.00 C ATOM 98 C LYS A 7 -5.113 -2.844 9.469 1.00 0.00 C ATOM 99 O LYS A 7 -5.932 -3.163 10.329 1.00 0.00 O ATOM 100 CB LYS A 7 -5.445 -0.460 8.705 1.00 0.00 C ATOM 101 CG LYS A 7 -5.537 0.895 9.420 1.00 0.00 C ATOM 102 CD LYS A 7 -4.209 1.653 9.407 1.00 0.00 C ATOM 103 CE LYS A 7 -4.348 3.005 10.109 1.00 0.00 C ATOM 104 NZ LYS A 7 -4.704 2.854 11.535 1.00 0.00 N ATOM 0 H LYS A 7 -3.107 -0.859 8.036 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.463 -1.107 10.501 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.065 -0.314 7.694 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.441 -0.892 8.612 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.304 1.504 8.942 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.852 0.738 10.451 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.441 1.059 9.902 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.882 1.804 8.378 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.411 3.555 10.026 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.111 3.598 9.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.574 3.763 12.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.697 2.557 11.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.091 2.136 11.972 1.00 0.00 H new ATOM 118 N LYS A 8 -4.694 -3.694 8.523 1.00 0.00 N ATOM 119 CA LYS A 8 -5.154 -5.075 8.467 1.00 0.00 C ATOM 120 C LYS A 8 -4.415 -5.933 9.492 1.00 0.00 C ATOM 121 O LYS A 8 -4.973 -6.910 9.986 1.00 0.00 O ATOM 122 CB LYS A 8 -4.946 -5.635 7.057 1.00 0.00 C ATOM 123 CG LYS A 8 -5.724 -4.821 6.020 1.00 0.00 C ATOM 124 CD LYS A 8 -5.490 -5.396 4.624 1.00 0.00 C ATOM 125 CE LYS A 8 -6.251 -4.564 3.591 1.00 0.00 C ATOM 126 NZ LYS A 8 -6.058 -5.098 2.231 1.00 0.00 N ATOM 0 H LYS A 8 -4.035 -3.442 7.786 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.217 -5.098 8.707 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.884 -5.623 6.811 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.269 -6.675 7.024 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.788 -4.838 6.256 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.407 -3.779 6.051 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.425 -5.395 4.393 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.823 -6.433 4.587 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.313 -4.559 3.835 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.910 -3.530 3.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.585 -4.514 1.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.046 -5.080 1.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.406 -6.077 2.190 1.00 0.00 H new ATOM 140 N VAL A 9 -3.168 -5.575 9.810 1.00 0.00 N ATOM 141 CA VAL A 9 -2.375 -6.297 10.802 1.00 0.00 C ATOM 142 C VAL A 9 -2.889 -5.959 12.201 1.00 0.00 C ATOM 143 O VAL A 9 -2.974 -6.832 13.058 1.00 0.00 O ATOM 144 CB VAL A 9 -0.899 -5.901 10.658 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.057 -6.490 11.790 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.351 -6.403 9.321 1.00 0.00 C ATOM 0 H VAL A 9 -2.685 -4.782 9.389 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.466 -7.372 10.645 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.840 -4.814 10.703 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.984 -6.193 11.662 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.425 -6.120 12.747 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.129 -7.577 11.769 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.697 -6.118 9.227 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.437 -7.489 9.277 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.922 -5.961 8.505 1.00 0.00 H new ATOM 156 N VAL A 10 -3.236 -4.692 12.435 1.00 0.00 N ATOM 157 CA VAL A 10 -3.796 -4.259 13.709 1.00 0.00 C ATOM 158 C VAL A 10 -5.221 -4.792 13.843 1.00 0.00 C ATOM 159 O VAL A 10 -5.690 -5.032 14.955 1.00 0.00 O ATOM 160 CB VAL A 10 -3.778 -2.728 13.767 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.517 -2.210 15.004 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.334 -2.226 13.835 1.00 0.00 C ATOM 0 H VAL A 10 -3.136 -3.944 11.749 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.203 -4.649 14.536 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.274 -2.361 12.868 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.486 -1.120 15.016 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.554 -2.544 14.974 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.037 -2.597 15.903 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.329 -1.137 13.876 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.852 -2.625 14.727 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.791 -2.558 12.950 1.00 0.00 H new ATOM 172 N GLY A 11 -5.917 -4.985 12.716 1.00 0.00 N ATOM 173 CA GLY A 11 -7.274 -5.507 12.724 1.00 0.00 C ATOM 174 C GLY A 11 -7.323 -6.931 13.268 1.00 0.00 C ATOM 175 O GLY A 11 -8.334 -7.333 13.844 1.00 0.00 O ATOM 0 H GLY A 11 -5.553 -4.784 11.785 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.909 -4.862 13.332 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.678 -5.489 11.712 1.00 0.00 H new ATOM 179 N ALA A 12 -6.240 -7.698 13.094 1.00 0.00 N ATOM 180 CA ALA A 12 -6.152 -9.052 13.620 1.00 0.00 C ATOM 181 C ALA A 12 -6.067 -9.036 15.147 1.00 0.00 C ATOM 182 O ALA A 12 -6.456 -9.999 15.805 1.00 0.00 O ATOM 183 CB ALA A 12 -4.923 -9.731 13.023 1.00 0.00 C ATOM 0 H ALA A 12 -5.409 -7.394 12.587 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.049 -9.607 13.345 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.845 -10.747 13.409 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.016 -9.762 11.937 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.029 -9.170 13.295 1.00 0.00 H new ATOM 189 N LEU A 13 -5.556 -7.939 15.713 1.00 0.00 N ATOM 190 CA LEU A 13 -5.443 -7.764 17.156 1.00 0.00 C ATOM 191 C LEU A 13 -6.757 -7.265 17.758 1.00 0.00 C ATOM 192 O LEU A 13 -6.812 -6.971 18.950 1.00 0.00 O ATOM 193 CB LEU A 13 -4.302 -6.785 17.473 1.00 0.00 C ATOM 194 CG LEU A 13 -2.983 -7.171 16.791 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.923 -6.125 17.124 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.494 -8.536 17.273 1.00 0.00 C ATOM 0 H LEU A 13 -5.208 -7.145 15.176 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.220 -8.733 17.604 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.590 -5.783 17.156 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.151 -6.747 18.552 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.153 -7.219 15.715 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.983 -6.394 16.642 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.249 -5.149 16.764 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.779 -6.084 18.204 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.558 -8.784 16.773 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.333 -8.505 18.351 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.242 -9.294 17.039 1.00 0.00 H new ATOM 208 N GLY A 14 -7.813 -7.168 16.942 1.00 0.00 N ATOM 209 CA GLY A 14 -9.109 -6.666 17.376 1.00 0.00 C ATOM 210 C GLY A 14 -9.155 -5.136 17.374 1.00 0.00 C ATOM 211 O GLY A 14 -10.138 -4.546 17.820 1.00 0.00 O ATOM 0 H GLY A 14 -7.786 -7.438 15.959 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.888 -7.054 16.719 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.325 -7.035 18.379 1.00 0.00 H new HETATM 215 N NH2 A 15 -8.104 -4.484 16.877 1.00 0.00 N TER 218 NH2 A 15