USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 111 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.567 -0.048 -2.795 1.00 0.00 N ATOM 2 CA GLY A 1 3.813 -0.524 -1.447 1.00 0.00 C ATOM 3 C GLY A 1 3.630 -2.023 -1.318 1.00 0.00 C ATOM 4 O GLY A 1 4.475 -2.712 -0.746 1.00 0.00 O ATOM 0 H1 GLY A 1 3.705 0.982 -2.830 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.229 -0.509 -3.452 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.590 -0.276 -3.071 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.828 -0.258 -1.151 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.137 -0.018 -0.758 1.00 0.00 H new ATOM 8 N PHE A 2 2.522 -2.530 -1.849 1.00 0.00 N ATOM 9 CA PHE A 2 2.229 -3.957 -1.788 1.00 0.00 C ATOM 10 C PHE A 2 2.069 -4.539 -3.189 1.00 0.00 C ATOM 11 O PHE A 2 2.863 -5.377 -3.619 1.00 0.00 O ATOM 12 CB PHE A 2 0.957 -4.204 -0.973 1.00 0.00 C ATOM 13 CG PHE A 2 1.099 -5.303 0.040 1.00 0.00 C ATOM 14 CD1 PHE A 2 1.350 -5.010 1.371 1.00 0.00 C ATOM 15 CD2 PHE A 2 0.982 -6.631 -0.338 1.00 0.00 C ATOM 16 CE1 PHE A 2 1.480 -6.019 2.306 1.00 0.00 C ATOM 17 CE2 PHE A 2 1.110 -7.645 0.592 1.00 0.00 C ATOM 18 CZ PHE A 2 1.361 -7.339 1.915 1.00 0.00 C ATOM 0 H PHE A 2 1.813 -1.974 -2.326 1.00 0.00 H new ATOM 0 HA PHE A 2 3.067 -4.454 -1.300 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.678 -3.283 -0.461 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.141 -4.450 -1.653 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.445 -3.980 1.681 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.788 -6.876 -1.372 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.674 -5.776 3.340 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.014 -8.676 0.284 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.464 -8.130 2.643 1.00 0.00 H new ATOM 28 N ILE A 3 1.038 -4.090 -3.896 1.00 0.00 N ATOM 29 CA ILE A 3 0.775 -4.566 -5.249 1.00 0.00 C ATOM 30 C ILE A 3 1.841 -4.074 -6.222 1.00 0.00 C ATOM 31 O ILE A 3 2.532 -4.871 -6.857 1.00 0.00 O ATOM 32 CB ILE A 3 -0.609 -4.108 -5.747 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.668 -4.344 -4.668 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.979 -4.839 -7.029 1.00 0.00 C ATOM 35 CD1 ILE A 3 -1.717 -5.772 -4.172 1.00 0.00 C ATOM 0 H ILE A 3 0.371 -3.398 -3.555 1.00 0.00 H new ATOM 0 HA ILE A 3 0.797 -5.655 -5.210 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.567 -3.040 -5.960 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.470 -3.682 -3.825 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.646 -4.072 -5.065 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.959 -4.505 -7.368 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.236 -4.625 -7.797 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.007 -5.912 -6.841 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.490 -5.866 -3.409 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.945 -6.438 -5.004 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.751 -6.042 -3.745 1.00 0.00 H new ATOM 47 N VAL A 4 1.970 -2.756 -6.333 1.00 0.00 N ATOM 48 CA VAL A 4 2.955 -2.157 -7.227 1.00 0.00 C ATOM 49 C VAL A 4 4.342 -2.742 -6.987 1.00 0.00 C ATOM 50 O VAL A 4 5.123 -2.922 -7.922 1.00 0.00 O ATOM 51 CB VAL A 4 3.017 -0.628 -7.050 1.00 0.00 C ATOM 52 CG1 VAL A 4 3.962 -0.011 -8.069 1.00 0.00 C ATOM 53 CG2 VAL A 4 1.626 -0.023 -7.164 1.00 0.00 C ATOM 0 H VAL A 4 1.405 -2.082 -5.815 1.00 0.00 H new ATOM 0 HA VAL A 4 2.639 -2.385 -8.245 1.00 0.00 H new ATOM 0 HB VAL A 4 3.403 -0.409 -6.054 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.993 1.070 -7.929 1.00 0.00 H new ATOM 0 HG12 VAL A 4 4.962 -0.423 -7.934 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.609 -0.236 -9.075 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.688 1.058 -7.037 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.210 -0.249 -8.146 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.982 -0.443 -6.391 1.00 0.00 H new ATOM 63 N LYS A 5 4.644 -3.038 -5.727 1.00 0.00 N ATOM 64 CA LYS A 5 5.936 -3.605 -5.362 1.00 0.00 C ATOM 65 C LYS A 5 6.123 -4.983 -5.989 1.00 0.00 C ATOM 66 O LYS A 5 7.094 -5.223 -6.706 1.00 0.00 O ATOM 67 CB LYS A 5 6.062 -3.705 -3.840 1.00 0.00 C ATOM 68 CG LYS A 5 6.636 -2.456 -3.194 1.00 0.00 C ATOM 69 CD LYS A 5 8.035 -2.701 -2.654 1.00 0.00 C ATOM 70 CE LYS A 5 8.953 -1.518 -2.926 1.00 0.00 C ATOM 71 NZ LYS A 5 8.817 -0.461 -1.886 1.00 0.00 N ATOM 0 H LYS A 5 4.010 -2.894 -4.941 1.00 0.00 H new ATOM 0 HA LYS A 5 6.714 -2.943 -5.742 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.078 -3.905 -3.415 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.696 -4.556 -3.591 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.663 -1.647 -3.924 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.984 -2.132 -2.383 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.985 -2.885 -1.581 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.451 -3.598 -3.112 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.987 -1.861 -2.962 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.723 -1.097 -3.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.458 0.328 -2.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.836 -0.115 -1.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.061 -0.856 -0.956 1.00 0.00 H new ATOM 85 N ARG A 6 5.186 -5.885 -5.715 1.00 0.00 N ATOM 86 CA ARG A 6 5.247 -7.238 -6.253 1.00 0.00 C ATOM 87 C ARG A 6 5.439 -7.214 -7.767 1.00 0.00 C ATOM 88 O ARG A 6 6.311 -7.897 -8.304 1.00 0.00 O ATOM 89 CB ARG A 6 3.973 -8.008 -5.902 1.00 0.00 C ATOM 90 CG ARG A 6 4.167 -9.037 -4.800 1.00 0.00 C ATOM 91 CD ARG A 6 4.802 -8.418 -3.565 1.00 0.00 C ATOM 92 NE ARG A 6 4.047 -8.718 -2.352 1.00 0.00 N ATOM 93 CZ ARG A 6 3.993 -9.924 -1.799 1.00 0.00 C ATOM 94 NH1 ARG A 6 4.647 -10.938 -2.347 1.00 0.00 N ATOM 95 NH2 ARG A 6 3.283 -10.118 -0.694 1.00 0.00 N ATOM 0 H ARG A 6 4.375 -5.703 -5.123 1.00 0.00 H new ATOM 0 HA ARG A 6 6.103 -7.742 -5.804 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.204 -7.300 -5.595 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.605 -8.511 -6.796 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.204 -9.474 -4.535 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.796 -9.849 -5.166 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.822 -8.788 -3.458 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.867 -7.338 -3.694 1.00 0.00 H new ATOM 0 HE ARG A 6 3.533 -7.959 -1.905 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.194 -10.793 -3.196 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.604 -11.863 -1.920 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.778 -9.340 -0.269 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.242 -11.045 -0.270 1.00 0.00 H new ATOM 109 N PHE A 7 4.617 -6.423 -8.449 1.00 0.00 N ATOM 110 CA PHE A 7 4.694 -6.311 -9.901 1.00 0.00 C ATOM 111 C PHE A 7 6.122 -6.008 -10.348 1.00 0.00 C ATOM 112 O PHE A 7 6.695 -6.729 -11.164 1.00 0.00 O ATOM 113 CB PHE A 7 3.749 -5.216 -10.400 1.00 0.00 C ATOM 114 CG PHE A 7 3.210 -5.472 -11.779 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.511 -6.636 -12.059 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.403 -4.550 -12.794 1.00 0.00 C ATOM 117 CE1 PHE A 7 2.014 -6.874 -13.326 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.907 -4.783 -14.063 1.00 0.00 C ATOM 119 CZ PHE A 7 2.213 -5.947 -14.330 1.00 0.00 C ATOM 0 H PHE A 7 3.890 -5.850 -8.020 1.00 0.00 H new ATOM 0 HA PHE A 7 4.392 -7.266 -10.331 1.00 0.00 H new ATOM 0 HB2 PHE A 7 2.915 -5.122 -9.704 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.277 -4.262 -10.396 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.353 -7.365 -11.278 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.947 -3.639 -12.592 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.470 -7.784 -13.531 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.062 -4.055 -14.846 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.827 -6.132 -15.322 1.00 0.00 H new ATOM 129 N LYS A 8 6.690 -4.936 -9.806 1.00 0.00 N ATOM 130 CA LYS A 8 8.050 -4.536 -10.147 1.00 0.00 C ATOM 131 C LYS A 8 9.026 -5.689 -9.934 1.00 0.00 C ATOM 132 O LYS A 8 9.984 -5.851 -10.690 1.00 0.00 O ATOM 133 CB LYS A 8 8.476 -3.332 -9.304 1.00 0.00 C ATOM 134 CG LYS A 8 7.959 -2.006 -9.833 1.00 0.00 C ATOM 135 CD LYS A 8 8.832 -1.476 -10.958 1.00 0.00 C ATOM 136 CE LYS A 8 8.478 -0.039 -11.310 1.00 0.00 C ATOM 137 NZ LYS A 8 8.883 0.308 -12.700 1.00 0.00 N ATOM 0 H LYS A 8 6.229 -4.328 -9.128 1.00 0.00 H new ATOM 0 HA LYS A 8 8.067 -4.259 -11.201 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.120 -3.470 -8.283 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.565 -3.297 -9.260 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.937 -2.130 -10.192 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.926 -1.278 -9.023 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.880 -1.532 -10.664 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.714 -2.107 -11.839 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.404 0.108 -11.197 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.968 0.638 -10.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.624 1.295 -12.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.912 0.192 -12.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.396 -0.321 -13.371 1.00 0.00 H new ATOM 151 N ILE A 9 8.775 -6.488 -8.902 1.00 0.00 N ATOM 152 CA ILE A 9 9.630 -7.627 -8.593 1.00 0.00 C ATOM 153 C ILE A 9 9.483 -8.725 -9.641 1.00 0.00 C ATOM 154 O ILE A 9 10.468 -9.173 -10.229 1.00 0.00 O ATOM 155 CB ILE A 9 9.308 -8.212 -7.205 1.00 0.00 C ATOM 156 CG1 ILE A 9 9.513 -7.151 -6.121 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.175 -9.432 -6.930 1.00 0.00 C ATOM 158 CD1 ILE A 9 8.773 -7.449 -4.836 1.00 0.00 C ATOM 0 H ILE A 9 7.987 -6.367 -8.266 1.00 0.00 H new ATOM 0 HA ILE A 9 10.657 -7.261 -8.595 1.00 0.00 H new ATOM 0 HB ILE A 9 8.263 -8.523 -7.191 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.578 -7.064 -5.906 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.185 -6.184 -6.504 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.936 -9.834 -5.945 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.985 -10.192 -7.688 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.226 -9.145 -6.959 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.964 -6.656 -4.114 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.703 -7.507 -5.037 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.117 -8.400 -4.430 1.00 0.00 H new ATOM 170 N LEU A 10 8.247 -9.154 -9.871 1.00 0.00 N ATOM 171 CA LEU A 10 7.969 -10.200 -10.850 1.00 0.00 C ATOM 172 C LEU A 10 8.604 -9.867 -12.196 1.00 0.00 C ATOM 173 O LEU A 10 9.279 -10.701 -12.800 1.00 0.00 O ATOM 174 CB LEU A 10 6.460 -10.382 -11.016 1.00 0.00 C ATOM 175 CG LEU A 10 5.786 -11.332 -10.025 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.760 -10.722 -8.633 1.00 0.00 C ATOM 177 CD2 LEU A 10 4.376 -11.671 -10.486 1.00 0.00 C ATOM 0 H LEU A 10 7.421 -8.794 -9.393 1.00 0.00 H new ATOM 0 HA LEU A 10 8.403 -11.131 -10.485 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.985 -9.405 -10.932 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.267 -10.745 -12.025 1.00 0.00 H new ATOM 0 HG LEU A 10 6.366 -12.254 -9.984 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.277 -11.413 -7.942 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.780 -10.531 -8.300 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.204 -9.785 -8.657 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.912 -12.348 -9.769 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.787 -10.757 -10.556 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.418 -12.151 -11.463 1.00 0.00 H new ATOM 189 N VAL A 11 8.384 -8.641 -12.661 1.00 0.00 N ATOM 190 CA VAL A 11 8.937 -8.196 -13.935 1.00 0.00 C ATOM 191 C VAL A 11 10.454 -8.065 -13.860 1.00 0.00 C ATOM 192 O VAL A 11 11.062 -8.352 -12.829 1.00 0.00 O ATOM 193 CB VAL A 11 8.337 -6.844 -14.366 1.00 0.00 C ATOM 194 CG1 VAL A 11 6.819 -6.928 -14.422 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.784 -5.738 -13.422 1.00 0.00 C ATOM 0 H VAL A 11 7.827 -7.939 -12.175 1.00 0.00 H new ATOM 0 HA VAL A 11 8.677 -8.953 -14.675 1.00 0.00 H new ATOM 0 HB VAL A 11 8.701 -6.606 -15.365 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.412 -5.964 -14.728 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.523 -7.692 -15.141 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.432 -7.188 -13.437 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.351 -4.790 -13.741 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.450 -5.967 -12.410 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.871 -5.664 -13.438 1.00 0.00 H new TER 205 VAL A 11