USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 77 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 Set 1.1: A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 5 SER OG : rot 170:sc= 0 USER MOD Single : A 1 HIS : no HD1:sc= -0.502 X(o=-0.5,f=-0.22) USER MOD Single : A 1 HIS N :NH3+ -157:sc= 0.0259 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA HIS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C HIS A 1 2.043 -1.400 -1.862 1.00 0.00 C ATOM 4 O HIS A 1 1.370 -2.293 -1.351 1.00 0.00 O ATOM 5 CB HIS A 1 3.495 0.520 -1.025 1.00 0.00 C ATOM 6 CG HIS A 1 3.788 1.824 -1.728 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.073 2.250 -2.015 1.00 0.00 N ATOM 8 CD2 HIS A 1 2.948 2.790 -2.200 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.999 3.420 -2.630 1.00 0.00 C ATOM 10 NE2 HIS A 1 3.682 3.754 -2.744 1.00 0.00 N ATOM 0 H1 HIS A 1 1.012 0.968 0.217 1.00 0.00 H new ATOM 0 H2 HIS A 1 0.495 -0.620 -0.094 1.00 0.00 H new ATOM 0 H3 HIS A 1 1.932 -0.348 0.770 1.00 0.00 H new ATOM 0 HA HIS A 1 1.605 0.682 -1.954 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.662 0.650 0.044 1.00 0.00 H new ATOM 0 HB3 HIS A 1 4.204 -0.233 -1.369 1.00 0.00 H new ATOM 0 HD2 HIS A 1 1.870 2.774 -2.141 1.00 0.00 H new ATOM 0 HE1 HIS A 1 5.835 4.007 -2.980 1.00 0.00 H new ATOM 0 HE2 HIS A 1 3.320 4.604 -3.176 1.00 0.00 H new ATOM 18 N LYS A 2 2.782 -1.547 -2.952 1.00 0.00 N ATOM 19 CA LYS A 2 2.848 -2.823 -3.644 1.00 0.00 C ATOM 20 C LYS A 2 3.939 -3.687 -3.008 1.00 0.00 C ATOM 21 O LYS A 2 4.287 -4.742 -3.536 1.00 0.00 O ATOM 22 CB LYS A 2 3.033 -2.608 -5.148 1.00 0.00 C ATOM 23 CG LYS A 2 1.830 -3.142 -5.929 1.00 0.00 C ATOM 24 CD LYS A 2 1.825 -4.671 -5.951 1.00 0.00 C ATOM 25 CE LYS A 2 1.151 -5.199 -7.219 1.00 0.00 C ATOM 26 NZ LYS A 2 0.469 -6.484 -6.947 1.00 0.00 N ATOM 0 H LYS A 2 3.340 -0.804 -3.373 1.00 0.00 H new ATOM 0 HA LYS A 2 1.908 -3.364 -3.536 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.163 -1.546 -5.354 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.941 -3.111 -5.482 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.908 -2.778 -5.476 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.856 -2.760 -6.950 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.848 -5.042 -5.897 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.302 -5.049 -5.073 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.430 -4.468 -7.586 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.895 -5.334 -8.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.017 -6.828 -7.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.165 -7.184 -6.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.255 -6.344 -6.213 1.00 0.00 H new ATOM 39 N THR A 3 4.449 -3.207 -1.883 1.00 0.00 N ATOM 40 CA THR A 3 5.493 -3.922 -1.170 1.00 0.00 C ATOM 41 C THR A 3 4.880 -4.941 -0.207 1.00 0.00 C ATOM 42 O THR A 3 5.488 -5.970 0.084 1.00 0.00 O ATOM 43 CB THR A 3 6.384 -2.890 -0.476 1.00 0.00 C ATOM 44 OG1 THR A 3 6.829 -2.047 -1.535 1.00 0.00 O ATOM 45 CG2 THR A 3 7.672 -3.504 0.077 1.00 0.00 C ATOM 0 H THR A 3 4.158 -2.331 -1.448 1.00 0.00 H new ATOM 0 HA THR A 3 6.114 -4.501 -1.854 1.00 0.00 H new ATOM 0 HB THR A 3 5.829 -2.420 0.336 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.412 -1.347 -1.173 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.267 -2.728 0.559 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.424 -4.276 0.805 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.244 -3.946 -0.739 1.00 0.00 H new ATOM 53 N ASP A 4 3.683 -4.619 0.261 1.00 0.00 N ATOM 54 CA ASP A 4 2.980 -5.493 1.185 1.00 0.00 C ATOM 55 C ASP A 4 2.279 -6.601 0.398 1.00 0.00 C ATOM 56 O ASP A 4 1.991 -7.667 0.941 1.00 0.00 O ATOM 57 CB ASP A 4 1.916 -4.723 1.969 1.00 0.00 C ATOM 58 CG ASP A 4 1.915 -4.976 3.478 1.00 0.00 C ATOM 59 OD1 ASP A 4 2.878 -5.526 4.034 1.00 0.00 O ATOM 60 OD2 ASP A 4 0.856 -4.578 4.097 1.00 0.00 O ATOM 0 H ASP A 4 3.182 -3.765 0.017 1.00 0.00 H new ATOM 0 HA ASP A 4 3.710 -5.907 1.880 1.00 0.00 H new ATOM 0 HB2 ASP A 4 2.059 -3.657 1.795 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.935 -4.982 1.572 1.00 0.00 H new ATOM 66 N SER A 5 2.024 -6.313 -0.870 1.00 0.00 N ATOM 67 CA SER A 5 1.361 -7.272 -1.737 1.00 0.00 C ATOM 68 C SER A 5 2.308 -8.431 -2.055 1.00 0.00 C ATOM 69 O SER A 5 1.873 -9.483 -2.522 1.00 0.00 O ATOM 70 CB SER A 5 0.883 -6.608 -3.030 1.00 0.00 C ATOM 71 OG SER A 5 -0.272 -7.249 -3.564 1.00 0.00 O ATOM 0 H SER A 5 2.265 -5.429 -1.318 1.00 0.00 H new ATOM 0 HA SER A 5 0.486 -7.658 -1.214 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.659 -5.559 -2.837 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.685 -6.632 -3.768 1.00 0.00 H new ATOM 0 HG SER A 5 -0.640 -6.706 -4.292 1.00 0.00 H new ATOM 77 N PHE A 6 3.586 -8.199 -1.790 1.00 0.00 N ATOM 78 CA PHE A 6 4.598 -9.211 -2.042 1.00 0.00 C ATOM 79 C PHE A 6 4.544 -10.315 -0.985 1.00 0.00 C ATOM 80 O PHE A 6 5.183 -11.356 -1.136 1.00 0.00 O ATOM 81 CB PHE A 6 5.957 -8.513 -1.965 1.00 0.00 C ATOM 82 CG PHE A 6 6.868 -8.792 -3.162 1.00 0.00 C ATOM 83 CD1 PHE A 6 7.506 -9.989 -3.266 1.00 0.00 C ATOM 84 CD2 PHE A 6 7.041 -7.844 -4.122 1.00 0.00 C ATOM 85 CE1 PHE A 6 8.352 -10.248 -4.377 1.00 0.00 C ATOM 86 CE2 PHE A 6 7.887 -8.103 -5.232 1.00 0.00 C ATOM 87 CZ PHE A 6 8.525 -9.299 -5.336 1.00 0.00 C ATOM 0 H PHE A 6 3.943 -7.325 -1.403 1.00 0.00 H new ATOM 0 HA PHE A 6 4.431 -9.670 -3.017 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.798 -7.438 -1.885 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.465 -8.828 -1.054 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.369 -10.742 -2.504 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.534 -6.894 -4.040 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.858 -11.198 -4.460 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.024 -7.350 -5.994 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.169 -9.496 -6.180 1.00 0.00 H new ATOM 97 N VAL A 7 3.777 -10.051 0.062 1.00 0.00 N ATOM 98 CA VAL A 7 3.632 -11.010 1.144 1.00 0.00 C ATOM 99 C VAL A 7 2.895 -12.248 0.628 1.00 0.00 C ATOM 100 O VAL A 7 3.012 -13.329 1.204 1.00 0.00 O ATOM 101 CB VAL A 7 2.933 -10.352 2.336 1.00 0.00 C ATOM 102 CG1 VAL A 7 2.658 -11.373 3.443 1.00 0.00 C ATOM 103 CG2 VAL A 7 3.749 -9.173 2.868 1.00 0.00 C ATOM 0 H VAL A 7 3.249 -9.187 0.184 1.00 0.00 H new ATOM 0 HA VAL A 7 4.610 -11.338 1.497 1.00 0.00 H new ATOM 0 HB VAL A 7 1.974 -9.966 1.990 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.161 -10.879 4.278 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.017 -12.165 3.056 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.600 -11.802 3.784 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.230 -8.724 3.714 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.730 -9.525 3.189 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.870 -8.429 2.080 1.00 0.00 H new ATOM 113 N GLY A 8 2.153 -12.049 -0.451 1.00 0.00 N ATOM 114 CA GLY A 8 1.398 -13.135 -1.051 1.00 0.00 C ATOM 115 C GLY A 8 2.325 -14.111 -1.779 1.00 0.00 C ATOM 116 O GLY A 8 1.922 -15.223 -2.116 1.00 0.00 O ATOM 0 H GLY A 8 2.059 -11.151 -0.926 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.840 -13.665 -0.279 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.667 -12.731 -1.751 1.00 0.00 H new ATOM 120 N LEU A 9 3.551 -13.658 -2.001 1.00 0.00 N ATOM 121 CA LEU A 9 4.539 -14.477 -2.683 1.00 0.00 C ATOM 122 C LEU A 9 4.888 -15.683 -1.808 1.00 0.00 C ATOM 123 O LEU A 9 5.471 -16.654 -2.286 1.00 0.00 O ATOM 124 CB LEU A 9 5.752 -13.634 -3.080 1.00 0.00 C ATOM 125 CG LEU A 9 6.565 -14.148 -4.270 1.00 0.00 C ATOM 126 CD1 LEU A 9 6.356 -13.263 -5.500 1.00 0.00 C ATOM 127 CD2 LEU A 9 8.045 -14.282 -3.905 1.00 0.00 C ATOM 0 H LEU A 9 3.882 -12.735 -1.721 1.00 0.00 H new ATOM 0 HA LEU A 9 4.132 -14.867 -3.616 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.409 -12.625 -3.308 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.415 -13.558 -2.218 1.00 0.00 H new ATOM 0 HG LEU A 9 6.204 -15.144 -4.526 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.945 -13.650 -6.331 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.301 -13.262 -5.772 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.673 -12.245 -5.274 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.601 -14.649 -4.768 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.436 -13.309 -3.609 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.154 -14.984 -3.078 1.00 0.00 H new ATOM 139 N MET A 10 4.515 -15.581 -0.540 1.00 0.00 N ATOM 140 CA MET A 10 4.782 -16.650 0.406 1.00 0.00 C ATOM 141 C MET A 10 3.885 -17.860 0.133 1.00 0.00 C ATOM 142 O MET A 10 2.679 -17.808 0.367 1.00 0.00 O ATOM 143 CB MET A 10 4.538 -16.145 1.830 1.00 0.00 C ATOM 144 CG MET A 10 5.383 -16.924 2.840 1.00 0.00 C ATOM 145 SD MET A 10 4.659 -18.530 3.132 1.00 0.00 S ATOM 146 CE MET A 10 3.768 -18.198 4.643 1.00 0.00 C ATOM 0 H MET A 10 4.030 -14.774 -0.147 1.00 0.00 H new ATOM 0 HA MET A 10 5.821 -16.958 0.293 1.00 0.00 H new ATOM 0 HB2 MET A 10 4.780 -15.084 1.890 1.00 0.00 H new ATOM 0 HB3 MET A 10 3.482 -16.246 2.080 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.400 -17.037 2.465 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.448 -16.370 3.776 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.254 -19.102 4.968 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.468 -17.881 5.416 1.00 0.00 H new ATOM 0 HE3 MET A 10 3.037 -17.408 4.469 1.00 0.00 H new TER 156 MET A 10