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+ 178:sc= 0.521 (180deg=0.496) 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 -177:sc= -0.0505 (180deg=-0.0982) 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 1.704 -1.243 -2.057 1.00 0.00 C ATOM 4 O ASP A 1 1.706 -2.355 -1.532 1.00 0.00 O ATOM 5 CB ASP A 1 3.580 -0.037 -0.983 1.00 0.00 C ATOM 6 CG ASP A 1 4.052 0.815 0.197 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.364 1.756 0.620 1.00 0.00 O ATOM 8 OD2 ASP A 1 5.194 0.476 0.692 1.00 0.00 O ATOM 0 H1 ASP A 1 1.599 0.826 0.569 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.307 0.044 -0.207 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.533 -0.870 0.530 1.00 0.00 H new ATOM 0 HA ASP A 1 1.824 0.912 -1.787 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.878 -1.071 -0.807 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.098 0.296 -1.882 1.00 0.00 H new ATOM 14 N VAL A 2 1.396 -1.013 -3.325 1.00 0.00 N ATOM 15 CA VAL A 2 1.025 -2.100 -4.215 1.00 0.00 C ATOM 16 C VAL A 2 2.230 -2.482 -5.077 1.00 0.00 C ATOM 17 O VAL A 2 2.621 -1.732 -5.970 1.00 0.00 O ATOM 18 CB VAL A 2 -0.201 -1.705 -5.041 1.00 0.00 C ATOM 19 CG1 VAL A 2 -1.476 -1.777 -4.199 1.00 0.00 C ATOM 20 CG2 VAL A 2 -0.025 -0.314 -5.652 1.00 0.00 C ATOM 0 H VAL A 2 1.396 -0.089 -3.757 1.00 0.00 H new ATOM 0 HA VAL A 2 0.743 -2.983 -3.642 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.299 -2.420 -5.858 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.332 -1.491 -4.810 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.614 -2.795 -3.834 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.392 -1.096 -3.352 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -0.910 -0.058 -6.234 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.111 0.418 -4.856 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.850 -0.310 -6.302 1.00 0.00 H new ATOM 30 N PRO A 3 2.798 -3.679 -4.772 1.00 0.00 N ATOM 31 CA PRO A 3 3.951 -4.170 -5.509 1.00 0.00 C ATOM 32 C PRO A 3 3.540 -4.678 -6.893 1.00 0.00 C ATOM 33 O PRO A 3 2.715 -5.583 -7.006 1.00 0.00 O ATOM 34 CB PRO A 3 4.546 -5.257 -4.630 1.00 0.00 C ATOM 35 CG PRO A 3 3.448 -5.655 -3.657 1.00 0.00 C ATOM 36 CD PRO A 3 2.362 -4.594 -3.721 1.00 0.00 C ATOM 0 HA PRO A 3 4.687 -3.391 -5.708 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.866 -6.110 -5.228 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.425 -4.892 -4.099 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.043 -6.633 -3.918 1.00 0.00 H new ATOM 0 HG3 PRO A 3 3.845 -5.734 -2.645 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.393 -5.034 -3.956 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.255 -4.079 -2.767 1.00 0.00 H new ATOM 44 N LYS A 4 4.136 -4.073 -7.910 1.00 0.00 N ATOM 45 CA LYS A 4 3.843 -4.454 -9.282 1.00 0.00 C ATOM 46 C LYS A 4 4.335 -5.882 -9.526 1.00 0.00 C ATOM 47 O LYS A 4 3.918 -6.531 -10.484 1.00 0.00 O ATOM 48 CB LYS A 4 4.424 -3.429 -10.258 1.00 0.00 C ATOM 49 CG LYS A 4 5.953 -3.477 -10.259 1.00 0.00 C ATOM 50 CD LYS A 4 6.545 -2.105 -9.932 1.00 0.00 C ATOM 51 CE LYS A 4 7.721 -1.781 -10.857 1.00 0.00 C ATOM 52 NZ LYS A 4 8.887 -1.322 -10.070 1.00 0.00 N ATOM 0 H LYS A 4 4.820 -3.322 -7.812 1.00 0.00 H new ATOM 0 HA LYS A 4 2.767 -4.452 -9.456 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.050 -3.626 -11.263 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.088 -2.429 -9.983 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.298 -4.209 -9.529 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.309 -3.808 -11.235 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.776 -1.339 -10.034 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.878 -2.086 -8.894 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.990 -2.664 -11.436 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.429 -1.010 -11.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.676 -1.106 -10.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.631 -0.467 -9.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.175 -2.070 -9.407 1.00 0.00 H new ATOM 65 N SER A 5 5.214 -6.330 -8.642 1.00 0.00 N ATOM 66 CA SER A 5 5.767 -7.670 -8.750 1.00 0.00 C ATOM 67 C SER A 5 4.699 -8.707 -8.401 1.00 0.00 C ATOM 68 O SER A 5 4.688 -9.804 -8.957 1.00 0.00 O ATOM 69 CB SER A 5 6.987 -7.837 -7.841 1.00 0.00 C ATOM 70 OG SER A 5 6.632 -7.807 -6.461 1.00 0.00 O ATOM 0 H SER A 5 5.557 -5.789 -7.848 1.00 0.00 H new ATOM 0 HA SER A 5 6.091 -7.824 -9.779 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.482 -8.781 -8.068 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.705 -7.043 -8.048 1.00 0.00 H new ATOM 0 HG SER A 5 7.437 -7.918 -5.914 1.00 0.00 H new ATOM 76 N ASP A 6 3.826 -8.324 -7.481 1.00 0.00 N ATOM 77 CA ASP A 6 2.756 -9.208 -7.050 1.00 0.00 C ATOM 78 C ASP A 6 1.955 -9.664 -8.271 1.00 0.00 C ATOM 79 O ASP A 6 1.567 -10.828 -8.364 1.00 0.00 O ATOM 80 CB ASP A 6 1.798 -8.489 -6.098 1.00 0.00 C ATOM 81 CG ASP A 6 0.649 -9.349 -5.567 1.00 0.00 C ATOM 82 OD1 ASP A 6 -0.442 -9.390 -6.154 1.00 0.00 O ATOM 83 OD2 ASP A 6 0.912 -10.004 -4.487 1.00 0.00 O ATOM 0 H ASP A 6 3.838 -7.413 -7.022 1.00 0.00 H new ATOM 0 HA ASP A 6 3.206 -10.057 -6.536 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.369 -8.108 -5.251 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.378 -7.625 -6.613 1.00 0.00 H new ATOM 89 N GLN A 7 1.730 -8.724 -9.177 1.00 0.00 N ATOM 90 CA GLN A 7 0.982 -9.015 -10.388 1.00 0.00 C ATOM 91 C GLN A 7 1.823 -9.868 -11.340 1.00 0.00 C ATOM 92 O GLN A 7 1.282 -10.569 -12.193 1.00 0.00 O ATOM 93 CB GLN A 7 0.519 -7.726 -11.070 1.00 0.00 C ATOM 94 CG GLN A 7 -0.901 -7.357 -10.639 1.00 0.00 C ATOM 95 CD GLN A 7 -1.268 -5.948 -11.110 1.00 0.00 C ATOM 96 OE1 GLN A 7 -0.889 -4.950 -10.520 1.00 0.00 O ATOM 97 NE2 GLN A 7 -2.025 -5.923 -12.203 1.00 0.00 N ATOM 0 H GLN A 7 2.053 -7.760 -9.097 1.00 0.00 H new ATOM 0 HA GLN A 7 0.092 -9.582 -10.114 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.201 -6.913 -10.821 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.554 -7.850 -12.152 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.608 -8.077 -11.050 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.982 -7.414 -9.554 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.307 -6.796 -12.648 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.323 -5.030 -12.596 1.00 0.00 H new ATOM 106 N PHE A 8 3.133 -9.780 -11.161 1.00 0.00 N ATOM 107 CA PHE A 8 4.055 -10.534 -11.993 1.00 0.00 C ATOM 108 C PHE A 8 4.183 -11.977 -11.501 1.00 0.00 C ATOM 109 O PHE A 8 4.227 -12.909 -12.303 1.00 0.00 O ATOM 110 CB PHE A 8 5.418 -9.848 -11.887 1.00 0.00 C ATOM 111 CG PHE A 8 5.746 -8.929 -13.065 1.00 0.00 C ATOM 112 CD1 PHE A 8 4.915 -7.899 -13.376 1.00 0.00 C ATOM 113 CD2 PHE A 8 6.869 -9.143 -13.802 1.00 0.00 C ATOM 114 CE1 PHE A 8 5.219 -7.046 -14.470 1.00 0.00 C ATOM 115 CE2 PHE A 8 7.174 -8.290 -14.895 1.00 0.00 C ATOM 116 CZ PHE A 8 6.342 -7.259 -15.206 1.00 0.00 C ATOM 0 H PHE A 8 3.578 -9.198 -10.452 1.00 0.00 H new ATOM 0 HA PHE A 8 3.692 -10.560 -13.021 1.00 0.00 H new ATOM 0 HB2 PHE A 8 5.450 -9.266 -10.966 1.00 0.00 H new ATOM 0 HB3 PHE A 8 6.192 -10.611 -11.809 1.00 0.00 H new ATOM 0 HD1 PHE A 8 4.023 -7.729 -12.791 1.00 0.00 H new ATOM 0 HD2 PHE A 8 7.529 -9.962 -13.556 1.00 0.00 H new ATOM 0 HE1 PHE A 8 4.558 -6.228 -14.717 1.00 0.00 H new ATOM 0 HE2 PHE A 8 8.066 -8.459 -15.480 1.00 0.00 H new ATOM 0 HZ PHE A 8 6.574 -6.610 -16.038 1.00 0.00 H new ATOM 126 N VAL A 9 4.240 -12.117 -10.185 1.00 0.00 N ATOM 127 CA VAL A 9 4.363 -13.430 -9.576 1.00 0.00 C ATOM 128 C VAL A 9 2.988 -14.100 -9.537 1.00 0.00 C ATOM 129 O VAL A 9 2.891 -15.326 -9.510 1.00 0.00 O ATOM 130 CB VAL A 9 5.008 -13.308 -8.194 1.00 0.00 C ATOM 131 CG1 VAL A 9 6.475 -12.888 -8.309 1.00 0.00 C ATOM 132 CG2 VAL A 9 4.226 -12.337 -7.308 1.00 0.00 C ATOM 0 H VAL A 9 4.203 -11.342 -9.523 1.00 0.00 H new ATOM 0 HA VAL A 9 5.018 -14.067 -10.170 1.00 0.00 H new ATOM 0 HB VAL A 9 4.977 -14.290 -7.722 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.910 -12.809 -7.313 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.023 -13.633 -8.886 1.00 0.00 H new ATOM 0 HG13 VAL A 9 6.539 -11.922 -8.811 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.706 -12.269 -6.332 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.210 -11.352 -7.774 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.205 -12.698 -7.186 1.00 0.00 H new ATOM 142 N GLY A 10 1.959 -13.266 -9.535 1.00 0.00 N ATOM 143 CA GLY A 10 0.593 -13.762 -9.500 1.00 0.00 C ATOM 144 C GLY A 10 0.381 -14.857 -10.548 1.00 0.00 C ATOM 145 O GLY A 10 -0.083 -15.949 -10.224 1.00 0.00 O ATOM 0 H GLY A 10 2.043 -12.250 -9.557 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.370 -14.155 -8.508 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.101 -12.941 -9.681 1.00 0.00 H new ATOM 149 N LEU A 11 0.730 -14.525 -11.782 1.00 0.00 N ATOM 150 CA LEU A 11 0.582 -15.466 -12.880 1.00 0.00 C ATOM 151 C LEU A 11 1.471 -16.685 -12.623 1.00 0.00 C ATOM 152 O LEU A 11 1.017 -17.823 -12.738 1.00 0.00 O ATOM 153 CB LEU A 11 0.856 -14.776 -14.217 1.00 0.00 C ATOM 154 CG LEU A 11 2.229 -14.115 -14.363 1.00 0.00 C ATOM 155 CD1 LEU A 11 3.319 -15.162 -14.597 1.00 0.00 C ATOM 156 CD2 LEU A 11 2.211 -13.050 -15.461 1.00 0.00 C ATOM 0 H LEU A 11 1.115 -13.618 -12.046 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.445 -15.826 -12.938 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.743 -15.512 -15.013 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.091 -14.016 -14.375 1.00 0.00 H new ATOM 0 HG LEU A 11 2.465 -13.608 -13.427 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.284 -14.666 -14.697 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.350 -15.850 -13.752 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.100 -15.718 -15.509 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.199 -12.596 -15.544 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.943 -13.512 -16.411 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.479 -12.282 -15.211 1.00 0.00 H new ATOM 168 N MET A 12 2.720 -16.406 -12.282 1.00 0.00 N ATOM 169 CA MET A 12 3.676 -17.465 -12.009 1.00 0.00 C ATOM 170 C MET A 12 3.747 -17.767 -10.510 1.00 0.00 C ATOM 171 O MET A 12 3.462 -18.885 -10.084 1.00 0.00 O ATOM 172 CB MET A 12 5.059 -17.048 -12.512 1.00 0.00 C ATOM 173 CG MET A 12 5.572 -15.823 -11.752 1.00 0.00 C ATOM 174 SD MET A 12 7.260 -15.478 -12.220 1.00 0.00 S ATOM 175 CE MET A 12 7.080 -13.806 -12.819 1.00 0.00 C ATOM 0 H MET A 12 3.092 -15.461 -12.188 1.00 0.00 H new ATOM 0 HA MET A 12 3.348 -18.366 -12.527 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.759 -17.875 -12.391 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.010 -16.825 -13.578 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.942 -14.960 -11.969 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.512 -16.000 -10.678 1.00 0.00 H new ATOM 0 HE1 MET A 12 8.037 -13.452 -13.203 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.338 -13.783 -13.617 1.00 0.00 H new ATOM 0 HE3 MET A 12 6.755 -13.160 -12.003 1.00 0.00 H new TER 185 MET A 12