USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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 ASP N :NH3+ -126:sc= 0.138 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl -144:sc= -1.17 (180deg=-2.71!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA ASP A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C ASP A 1 1.455 -1.017 -2.207 1.00 0.00 C ATOM 4 O ASP A 1 0.541 -1.751 -1.836 1.00 0.00 O ATOM 5 CB ASP A 1 3.532 -0.397 -1.011 1.00 0.00 C ATOM 6 CG ASP A 1 4.543 0.275 -1.943 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.364 0.297 -3.170 1.00 0.00 O ATOM 8 OD2 ASP A 1 5.564 0.799 -1.354 1.00 0.00 O ATOM 0 H1 ASP A 1 1.018 0.969 0.221 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.491 -0.614 -0.096 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.930 -0.355 0.768 1.00 0.00 H new ATOM 0 HA ASP A 1 2.035 1.007 -1.661 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.797 -0.159 0.019 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.621 -1.478 -1.122 1.00 0.00 H new ATOM 14 N VAL A 2 1.979 -1.027 -3.424 1.00 0.00 N ATOM 15 CA VAL A 2 1.490 -1.942 -4.441 1.00 0.00 C ATOM 16 C VAL A 2 2.439 -3.138 -4.545 1.00 0.00 C ATOM 17 O VAL A 2 3.558 -3.005 -5.037 1.00 0.00 O ATOM 18 CB VAL A 2 1.313 -1.202 -5.769 1.00 0.00 C ATOM 19 CG1 VAL A 2 0.113 -0.255 -5.713 1.00 0.00 C ATOM 20 CG2 VAL A 2 2.589 -0.449 -6.151 1.00 0.00 C ATOM 0 H VAL A 2 2.737 -0.416 -3.728 1.00 0.00 H new ATOM 0 HA VAL A 2 0.509 -2.329 -4.166 1.00 0.00 H new ATOM 0 HB VAL A 2 1.118 -1.944 -6.543 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.010 0.258 -6.669 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.792 -0.827 -5.508 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.265 0.479 -4.922 1.00 0.00 H new ATOM 0 HG21 VAL A 2 2.437 0.068 -7.098 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.828 0.278 -5.375 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.412 -1.156 -6.252 1.00 0.00 H new ATOM 30 N PRO A 3 1.944 -4.308 -4.060 1.00 0.00 N ATOM 31 CA PRO A 3 2.735 -5.526 -4.093 1.00 0.00 C ATOM 32 C PRO A 3 2.799 -6.100 -5.510 1.00 0.00 C ATOM 33 O PRO A 3 1.865 -5.937 -6.293 1.00 0.00 O ATOM 34 CB PRO A 3 2.059 -6.461 -3.104 1.00 0.00 C ATOM 35 CG PRO A 3 0.657 -5.911 -2.901 1.00 0.00 C ATOM 36 CD PRO A 3 0.622 -4.502 -3.470 1.00 0.00 C ATOM 0 HA PRO A 3 3.776 -5.359 -3.816 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.027 -7.480 -3.490 1.00 0.00 H new ATOM 0 HB3 PRO A 3 2.606 -6.494 -2.162 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.077 -6.543 -3.401 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.400 -5.901 -1.842 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.165 -4.396 -4.217 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.424 -3.765 -2.692 1.00 0.00 H new ATOM 44 N LYS A 4 3.912 -6.761 -5.797 1.00 0.00 N ATOM 45 CA LYS A 4 4.110 -7.359 -7.105 1.00 0.00 C ATOM 46 C LYS A 4 3.156 -8.544 -7.270 1.00 0.00 C ATOM 47 O LYS A 4 2.878 -8.971 -8.389 1.00 0.00 O ATOM 48 CB LYS A 4 5.582 -7.722 -7.311 1.00 0.00 C ATOM 49 CG LYS A 4 6.020 -8.812 -6.330 1.00 0.00 C ATOM 50 CD LYS A 4 5.642 -10.201 -6.850 1.00 0.00 C ATOM 51 CE LYS A 4 6.808 -11.180 -6.694 1.00 0.00 C ATOM 52 NZ LYS A 4 6.828 -11.749 -5.328 1.00 0.00 N ATOM 0 H LYS A 4 4.685 -6.895 -5.145 1.00 0.00 H new ATOM 0 HA LYS A 4 3.869 -6.643 -7.891 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.736 -8.065 -8.334 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.201 -6.835 -7.176 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.098 -8.758 -6.178 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.552 -8.643 -5.360 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.774 -10.573 -6.306 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.356 -10.135 -7.900 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.718 -11.982 -7.427 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.749 -10.669 -6.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.625 -12.411 -5.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.936 -10.982 -4.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.937 -12.254 -5.149 1.00 0.00 H new ATOM 65 N SER A 5 2.681 -9.041 -6.137 1.00 0.00 N ATOM 66 CA SER A 5 1.764 -10.169 -6.142 1.00 0.00 C ATOM 67 C SER A 5 0.396 -9.729 -6.667 1.00 0.00 C ATOM 68 O SER A 5 -0.305 -10.508 -7.311 1.00 0.00 O ATOM 69 CB SER A 5 1.626 -10.772 -4.742 1.00 0.00 C ATOM 70 OG SER A 5 0.961 -9.889 -3.843 1.00 0.00 O ATOM 0 H SER A 5 2.914 -8.684 -5.210 1.00 0.00 H new ATOM 0 HA SER A 5 2.169 -10.937 -6.801 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.074 -11.710 -4.804 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.615 -11.010 -4.351 1.00 0.00 H new ATOM 0 HG SER A 5 0.891 -10.311 -2.961 1.00 0.00 H new ATOM 76 N ASP A 6 0.057 -8.482 -6.372 1.00 0.00 N ATOM 77 CA ASP A 6 -1.214 -7.929 -6.807 1.00 0.00 C ATOM 78 C ASP A 6 -1.338 -8.080 -8.325 1.00 0.00 C ATOM 79 O ASP A 6 -2.416 -8.378 -8.837 1.00 0.00 O ATOM 80 CB ASP A 6 -1.311 -6.440 -6.471 1.00 0.00 C ATOM 81 CG ASP A 6 -2.630 -5.772 -6.866 1.00 0.00 C ATOM 82 OD1 ASP A 6 -3.651 -6.446 -7.069 1.00 0.00 O ATOM 83 OD2 ASP A 6 -2.581 -4.487 -6.966 1.00 0.00 O ATOM 0 H ASP A 6 0.641 -7.839 -5.837 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.010 -8.467 -6.292 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.165 -6.315 -5.398 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.493 -5.917 -6.967 1.00 0.00 H new ATOM 89 N GLN A 7 -0.219 -7.868 -9.002 1.00 0.00 N ATOM 90 CA GLN A 7 -0.189 -7.978 -10.451 1.00 0.00 C ATOM 91 C GLN A 7 -0.245 -9.448 -10.872 1.00 0.00 C ATOM 92 O GLN A 7 -0.655 -9.762 -11.989 1.00 0.00 O ATOM 93 CB GLN A 7 1.050 -7.289 -11.027 1.00 0.00 C ATOM 94 CG GLN A 7 0.757 -5.825 -11.362 1.00 0.00 C ATOM 95 CD GLN A 7 2.040 -5.081 -11.737 1.00 0.00 C ATOM 96 OE1 GLN A 7 2.513 -5.133 -12.860 1.00 0.00 O ATOM 97 NE2 GLN A 7 2.575 -4.388 -10.736 1.00 0.00 N ATOM 0 H GLN A 7 0.673 -7.621 -8.574 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.066 -7.471 -10.854 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.868 -7.345 -10.309 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.377 -7.813 -11.925 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.047 -5.772 -12.188 1.00 0.00 H new ATOM 0 HG3 GLN A 7 0.288 -5.339 -10.506 1.00 0.00 H new ATOM 0 HE21 GLN A 7 2.127 -4.387 -9.820 1.00 0.00 H new ATOM 0 HE22 GLN A 7 3.433 -3.857 -10.885 1.00 0.00 H new ATOM 106 N PHE A 8 0.174 -10.309 -9.957 1.00 0.00 N ATOM 107 CA PHE A 8 0.175 -11.738 -10.220 1.00 0.00 C ATOM 108 C PHE A 8 -1.216 -12.337 -10.006 1.00 0.00 C ATOM 109 O PHE A 8 -1.659 -13.181 -10.783 1.00 0.00 O ATOM 110 CB PHE A 8 1.150 -12.375 -9.226 1.00 0.00 C ATOM 111 CG PHE A 8 2.529 -12.679 -9.815 1.00 0.00 C ATOM 112 CD1 PHE A 8 3.349 -11.660 -10.187 1.00 0.00 C ATOM 113 CD2 PHE A 8 2.935 -13.968 -9.966 1.00 0.00 C ATOM 114 CE1 PHE A 8 4.629 -11.942 -10.733 1.00 0.00 C ATOM 115 CE2 PHE A 8 4.215 -14.250 -10.512 1.00 0.00 C ATOM 116 CZ PHE A 8 5.035 -13.231 -10.884 1.00 0.00 C ATOM 0 H PHE A 8 0.515 -10.045 -9.033 1.00 0.00 H new ATOM 0 HA PHE A 8 0.466 -11.925 -11.254 1.00 0.00 H new ATOM 0 HB2 PHE A 8 1.270 -11.708 -8.372 1.00 0.00 H new ATOM 0 HB3 PHE A 8 0.715 -13.301 -8.849 1.00 0.00 H new ATOM 0 HD1 PHE A 8 3.027 -10.636 -10.067 1.00 0.00 H new ATOM 0 HD2 PHE A 8 2.284 -14.777 -9.671 1.00 0.00 H new ATOM 0 HE1 PHE A 8 5.280 -11.133 -11.028 1.00 0.00 H new ATOM 0 HE2 PHE A 8 4.537 -15.274 -10.632 1.00 0.00 H new ATOM 0 HZ PHE A 8 6.009 -13.445 -11.299 1.00 0.00 H new ATOM 126 N VAL A 9 -1.867 -11.877 -8.947 1.00 0.00 N ATOM 127 CA VAL A 9 -3.199 -12.356 -8.621 1.00 0.00 C ATOM 128 C VAL A 9 -4.224 -11.638 -9.501 1.00 0.00 C ATOM 129 O VAL A 9 -5.309 -12.162 -9.751 1.00 0.00 O ATOM 130 CB VAL A 9 -3.468 -12.179 -7.125 1.00 0.00 C ATOM 131 CG1 VAL A 9 -2.591 -13.120 -6.296 1.00 0.00 C ATOM 132 CG2 VAL A 9 -3.265 -10.724 -6.700 1.00 0.00 C ATOM 0 H VAL A 9 -1.496 -11.177 -8.304 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.282 -13.423 -8.829 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.510 -12.440 -6.938 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -2.801 -12.974 -5.236 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.805 -14.153 -6.570 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -1.540 -12.904 -6.490 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.463 -10.626 -5.633 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.238 -10.424 -6.908 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.950 -10.084 -7.256 1.00 0.00 H new ATOM 142 N GLY A 10 -3.844 -10.450 -9.947 1.00 0.00 N ATOM 143 CA GLY A 10 -4.717 -9.654 -10.794 1.00 0.00 C ATOM 144 C GLY A 10 -5.226 -10.474 -11.981 1.00 0.00 C ATOM 145 O GLY A 10 -6.405 -10.409 -12.326 1.00 0.00 O ATOM 0 H GLY A 10 -2.943 -10.019 -9.738 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.562 -9.289 -10.210 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.178 -8.778 -11.157 1.00 0.00 H new ATOM 149 N LEU A 11 -4.311 -11.226 -12.575 1.00 0.00 N ATOM 150 CA LEU A 11 -4.652 -12.057 -13.717 1.00 0.00 C ATOM 151 C LEU A 11 -5.323 -13.341 -13.227 1.00 0.00 C ATOM 152 O LEU A 11 -6.356 -13.747 -13.756 1.00 0.00 O ATOM 153 CB LEU A 11 -3.418 -12.302 -14.589 1.00 0.00 C ATOM 154 CG LEU A 11 -2.270 -13.067 -13.926 1.00 0.00 C ATOM 155 CD1 LEU A 11 -2.591 -14.560 -13.830 1.00 0.00 C ATOM 156 CD2 LEU A 11 -0.949 -12.810 -14.653 1.00 0.00 C ATOM 0 H LEU A 11 -3.334 -11.277 -12.287 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.371 -11.546 -14.358 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.729 -12.851 -15.478 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.039 -11.337 -14.927 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.154 -12.696 -12.908 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.760 -15.081 -13.355 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.494 -14.701 -13.236 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.748 -14.963 -14.830 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.150 -13.365 -14.162 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.034 -13.137 -15.689 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.720 -11.745 -14.626 1.00 0.00 H new ATOM 168 N MET A 12 -4.708 -13.945 -12.220 1.00 0.00 N ATOM 169 CA MET A 12 -5.234 -15.174 -11.651 1.00 0.00 C ATOM 170 C MET A 12 -6.140 -14.880 -10.454 1.00 0.00 C ATOM 171 O MET A 12 -7.186 -15.507 -10.295 1.00 0.00 O ATOM 172 CB MET A 12 -4.074 -16.068 -11.207 1.00 0.00 C ATOM 173 CG MET A 12 -4.567 -17.191 -10.291 1.00 0.00 C ATOM 174 SD MET A 12 -4.332 -16.732 -8.582 1.00 0.00 S ATOM 175 CE MET A 12 -2.581 -16.382 -8.594 1.00 0.00 C ATOM 0 H MET A 12 -3.851 -13.606 -11.784 1.00 0.00 H new ATOM 0 HA MET A 12 -5.825 -15.682 -12.413 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.584 -16.496 -12.082 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.328 -15.469 -10.685 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.622 -17.390 -10.481 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.025 -18.112 -10.507 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.140 -16.699 -7.649 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.108 -16.922 -9.414 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.425 -15.311 -8.727 1.00 0.00 H new TER 185 MET A 12