USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 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+ -175:sc= 0 (180deg=-0.0311) USER MOD Single : A 4 LYS NZ :NH3+ -156:sc= 1.04 (180deg=-0.258) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.374 K(o=-0.37,f=-2.1!) USER MOD Single : A 12 MET CE :methyl -179:sc= -0.0709 (180deg=-0.0768) 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 1.662 -1.213 -2.082 1.00 0.00 C ATOM 4 O ASP A 1 1.367 -2.276 -1.538 1.00 0.00 O ATOM 5 CB ASP A 1 3.578 -0.094 -0.984 1.00 0.00 C ATOM 6 CG ASP A 1 4.138 0.973 -0.042 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.155 0.796 1.186 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.577 2.038 -0.623 1.00 0.00 O ATOM 0 H1 ASP A 1 1.539 0.867 0.533 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.306 -0.037 -0.207 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.593 -0.830 0.566 1.00 0.00 H new ATOM 0 HA ASP A 1 1.855 0.931 -1.769 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.799 -1.077 -0.568 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.102 -0.027 -1.937 1.00 0.00 H new ATOM 14 N VAL A 2 1.656 -1.014 -3.392 1.00 0.00 N ATOM 15 CA VAL A 2 1.286 -2.078 -4.310 1.00 0.00 C ATOM 16 C VAL A 2 2.554 -2.703 -4.896 1.00 0.00 C ATOM 17 O VAL A 2 3.237 -2.084 -5.710 1.00 0.00 O ATOM 18 CB VAL A 2 0.335 -1.539 -5.380 1.00 0.00 C ATOM 19 CG1 VAL A 2 -1.077 -1.359 -4.819 1.00 0.00 C ATOM 20 CG2 VAL A 2 0.861 -0.230 -5.972 1.00 0.00 C ATOM 0 H VAL A 2 1.902 -0.131 -3.840 1.00 0.00 H new ATOM 0 HA VAL A 2 0.748 -2.867 -3.784 1.00 0.00 H new ATOM 0 HB VAL A 2 0.285 -2.274 -6.184 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.733 -0.975 -5.600 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.454 -2.320 -4.468 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.051 -0.654 -3.988 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.166 0.132 -6.730 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.956 0.515 -5.182 1.00 0.00 H new ATOM 0 HG23 VAL A 2 1.837 -0.402 -6.427 1.00 0.00 H new ATOM 30 N PRO A 3 2.837 -3.956 -4.448 1.00 0.00 N ATOM 31 CA PRO A 3 4.009 -4.672 -4.920 1.00 0.00 C ATOM 32 C PRO A 3 3.799 -5.191 -6.343 1.00 0.00 C ATOM 33 O PRO A 3 2.763 -5.782 -6.646 1.00 0.00 O ATOM 34 CB PRO A 3 4.224 -5.785 -3.907 1.00 0.00 C ATOM 35 CG PRO A 3 2.904 -5.938 -3.169 1.00 0.00 C ATOM 36 CD PRO A 3 2.050 -4.720 -3.484 1.00 0.00 C ATOM 0 HA PRO A 3 4.892 -4.036 -4.987 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.505 -6.715 -4.402 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.030 -5.535 -3.217 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.396 -6.851 -3.480 1.00 0.00 H new ATOM 0 HG3 PRO A 3 3.074 -6.018 -2.095 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.085 -5.010 -3.901 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.847 -4.136 -2.587 1.00 0.00 H new ATOM 44 N LYS A 4 4.798 -4.953 -7.180 1.00 0.00 N ATOM 45 CA LYS A 4 4.736 -5.389 -8.564 1.00 0.00 C ATOM 46 C LYS A 4 5.070 -6.880 -8.641 1.00 0.00 C ATOM 47 O LYS A 4 4.721 -7.549 -9.612 1.00 0.00 O ATOM 48 CB LYS A 4 5.630 -4.513 -9.443 1.00 0.00 C ATOM 49 CG LYS A 4 7.107 -4.712 -9.094 1.00 0.00 C ATOM 50 CD LYS A 4 7.677 -5.941 -9.805 1.00 0.00 C ATOM 51 CE LYS A 4 9.140 -5.719 -10.193 1.00 0.00 C ATOM 52 NZ LYS A 4 9.431 -6.350 -11.500 1.00 0.00 N ATOM 0 H LYS A 4 5.656 -4.463 -6.926 1.00 0.00 H new ATOM 0 HA LYS A 4 3.726 -5.268 -8.956 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.465 -4.756 -10.493 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.360 -3.465 -9.312 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.674 -3.826 -9.380 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.217 -4.827 -8.016 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.598 -6.812 -9.154 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.089 -6.155 -10.697 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.351 -4.651 -10.243 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.793 -6.137 -9.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.448 -6.555 -11.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.893 -7.236 -11.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.156 -5.703 -12.267 1.00 0.00 H new ATOM 65 N SER A 5 5.742 -7.357 -7.603 1.00 0.00 N ATOM 66 CA SER A 5 6.128 -8.756 -7.541 1.00 0.00 C ATOM 67 C SER A 5 4.895 -9.630 -7.301 1.00 0.00 C ATOM 68 O SER A 5 4.826 -10.759 -7.785 1.00 0.00 O ATOM 69 CB SER A 5 7.167 -8.992 -6.443 1.00 0.00 C ATOM 70 OG SER A 5 6.619 -8.810 -5.140 1.00 0.00 O ATOM 0 H SER A 5 6.029 -6.799 -6.799 1.00 0.00 H new ATOM 0 HA SER A 5 6.578 -9.029 -8.495 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.564 -10.003 -6.531 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.004 -8.308 -6.583 1.00 0.00 H new ATOM 0 HG SER A 5 7.313 -8.971 -4.468 1.00 0.00 H new ATOM 76 N ASP A 6 3.952 -9.074 -6.555 1.00 0.00 N ATOM 77 CA ASP A 6 2.724 -9.788 -6.247 1.00 0.00 C ATOM 78 C ASP A 6 2.063 -10.242 -7.550 1.00 0.00 C ATOM 79 O ASP A 6 1.544 -11.354 -7.631 1.00 0.00 O ATOM 80 CB ASP A 6 1.736 -8.887 -5.504 1.00 0.00 C ATOM 81 CG ASP A 6 0.421 -9.561 -5.106 1.00 0.00 C ATOM 82 OD1 ASP A 6 0.347 -10.792 -4.976 1.00 0.00 O ATOM 83 OD2 ASP A 6 -0.571 -8.756 -4.925 1.00 0.00 O ATOM 0 H ASP A 6 4.013 -8.138 -6.155 1.00 0.00 H new ATOM 0 HA ASP A 6 2.978 -10.641 -5.618 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.219 -8.507 -4.604 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.510 -8.025 -6.132 1.00 0.00 H new ATOM 89 N GLN A 7 2.103 -9.358 -8.536 1.00 0.00 N ATOM 90 CA GLN A 7 1.515 -9.655 -9.831 1.00 0.00 C ATOM 91 C GLN A 7 2.372 -10.675 -10.583 1.00 0.00 C ATOM 92 O GLN A 7 1.879 -11.378 -11.463 1.00 0.00 O ATOM 93 CB GLN A 7 1.331 -8.379 -10.655 1.00 0.00 C ATOM 94 CG GLN A 7 -0.100 -7.850 -10.536 1.00 0.00 C ATOM 95 CD GLN A 7 -0.661 -7.473 -11.908 1.00 0.00 C ATOM 96 OE1 GLN A 7 -0.228 -7.960 -12.940 1.00 0.00 O ATOM 97 NE2 GLN A 7 -1.645 -6.579 -11.863 1.00 0.00 N ATOM 0 H GLN A 7 2.533 -8.436 -8.464 1.00 0.00 H new ATOM 0 HA GLN A 7 0.528 -10.089 -9.669 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.033 -7.618 -10.315 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.562 -8.581 -11.701 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.734 -8.607 -10.075 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.116 -6.979 -9.881 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.960 -6.212 -10.965 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.085 -6.261 -12.727 1.00 0.00 H new ATOM 106 N PHE A 8 3.643 -10.722 -10.209 1.00 0.00 N ATOM 107 CA PHE A 8 4.574 -11.644 -10.837 1.00 0.00 C ATOM 108 C PHE A 8 4.448 -13.045 -10.235 1.00 0.00 C ATOM 109 O PHE A 8 4.491 -14.041 -10.956 1.00 0.00 O ATOM 110 CB PHE A 8 5.982 -11.111 -10.567 1.00 0.00 C ATOM 111 CG PHE A 8 6.590 -10.338 -11.739 1.00 0.00 C ATOM 112 CD1 PHE A 8 6.931 -10.993 -12.882 1.00 0.00 C ATOM 113 CD2 PHE A 8 6.790 -8.997 -11.639 1.00 0.00 C ATOM 114 CE1 PHE A 8 7.495 -10.276 -13.970 1.00 0.00 C ATOM 115 CE2 PHE A 8 7.354 -8.280 -12.727 1.00 0.00 C ATOM 116 CZ PHE A 8 7.695 -8.934 -13.869 1.00 0.00 C ATOM 0 H PHE A 8 4.049 -10.137 -9.479 1.00 0.00 H new ATOM 0 HA PHE A 8 4.364 -11.716 -11.904 1.00 0.00 H new ATOM 0 HB2 PHE A 8 5.952 -10.461 -9.693 1.00 0.00 H new ATOM 0 HB3 PHE A 8 6.635 -11.948 -10.319 1.00 0.00 H new ATOM 0 HD1 PHE A 8 6.773 -12.058 -12.962 1.00 0.00 H new ATOM 0 HD2 PHE A 8 6.520 -8.477 -10.732 1.00 0.00 H new ATOM 0 HE1 PHE A 8 7.765 -10.796 -14.877 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.512 -7.215 -12.647 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.125 -8.388 -14.696 1.00 0.00 H new ATOM 126 N VAL A 9 4.295 -13.078 -8.919 1.00 0.00 N ATOM 127 CA VAL A 9 4.162 -14.340 -8.212 1.00 0.00 C ATOM 128 C VAL A 9 2.723 -14.844 -8.342 1.00 0.00 C ATOM 129 O VAL A 9 2.470 -16.043 -8.244 1.00 0.00 O ATOM 130 CB VAL A 9 4.608 -14.175 -6.758 1.00 0.00 C ATOM 131 CG1 VAL A 9 6.118 -13.941 -6.671 1.00 0.00 C ATOM 132 CG2 VAL A 9 3.838 -13.044 -6.073 1.00 0.00 C ATOM 0 H VAL A 9 4.260 -12.250 -8.324 1.00 0.00 H new ATOM 0 HA VAL A 9 4.812 -15.095 -8.654 1.00 0.00 H new ATOM 0 HB VAL A 9 4.381 -15.102 -6.231 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.409 -13.827 -5.627 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.644 -14.792 -7.103 1.00 0.00 H new ATOM 0 HG13 VAL A 9 6.378 -13.037 -7.221 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.174 -12.948 -5.041 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.019 -12.108 -6.602 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.772 -13.269 -6.088 1.00 0.00 H new ATOM 142 N GLY A 10 1.817 -13.901 -8.561 1.00 0.00 N ATOM 143 CA GLY A 10 0.410 -14.234 -8.705 1.00 0.00 C ATOM 144 C GLY A 10 0.222 -15.417 -9.657 1.00 0.00 C ATOM 145 O GLY A 10 -0.440 -16.395 -9.314 1.00 0.00 O ATOM 0 H GLY A 10 2.030 -12.907 -8.642 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.012 -14.477 -7.730 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.136 -13.369 -9.082 1.00 0.00 H new ATOM 149 N LEU A 11 0.815 -15.287 -10.835 1.00 0.00 N ATOM 150 CA LEU A 11 0.719 -16.332 -11.840 1.00 0.00 C ATOM 151 C LEU A 11 1.408 -17.596 -11.322 1.00 0.00 C ATOM 152 O LEU A 11 0.845 -18.688 -11.391 1.00 0.00 O ATOM 153 CB LEU A 11 1.268 -15.839 -13.180 1.00 0.00 C ATOM 154 CG LEU A 11 2.720 -15.358 -13.175 1.00 0.00 C ATOM 155 CD1 LEU A 11 3.689 -16.541 -13.131 1.00 0.00 C ATOM 156 CD2 LEU A 11 2.997 -14.434 -14.362 1.00 0.00 C ATOM 0 H LEU A 11 1.363 -14.474 -11.116 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.324 -16.589 -12.024 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.176 -16.646 -13.907 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.637 -15.022 -13.530 1.00 0.00 H new ATOM 0 HG LEU A 11 2.883 -14.774 -12.269 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.714 -16.171 -13.128 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.511 -17.124 -12.227 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.533 -17.172 -14.006 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.036 -14.107 -14.334 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.811 -14.971 -15.292 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.342 -13.565 -14.307 1.00 0.00 H new ATOM 168 N MET A 12 2.617 -17.407 -10.814 1.00 0.00 N ATOM 169 CA MET A 12 3.388 -18.519 -10.284 1.00 0.00 C ATOM 170 C MET A 12 3.200 -18.645 -8.771 1.00 0.00 C ATOM 171 O MET A 12 3.151 -19.753 -8.238 1.00 0.00 O ATOM 172 CB MET A 12 4.871 -18.307 -10.598 1.00 0.00 C ATOM 173 CG MET A 12 5.398 -17.039 -9.923 1.00 0.00 C ATOM 174 SD MET A 12 7.175 -16.962 -10.073 1.00 0.00 S ATOM 175 CE MET A 12 7.325 -15.739 -11.364 1.00 0.00 C ATOM 0 H MET A 12 3.082 -16.501 -10.758 1.00 0.00 H new ATOM 0 HA MET A 12 3.035 -19.438 -10.753 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.445 -19.169 -10.259 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.011 -18.235 -11.676 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.947 -16.159 -10.382 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.113 -17.032 -8.871 1.00 0.00 H new ATOM 0 HE1 MET A 12 8.378 -15.582 -11.596 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.805 -16.086 -12.257 1.00 0.00 H new ATOM 0 HE3 MET A 12 6.884 -14.800 -11.029 1.00 0.00 H new TER 185 MET A 12