USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 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 Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -118:sc= 0.115 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 177:sc= 0 (180deg=-0.0079) 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 1.627 -1.179 -2.112 1.00 0.00 C ATOM 4 O HIS A 1 0.722 -1.923 -1.737 1.00 0.00 O ATOM 5 CB HIS A 1 3.579 0.000 -0.975 1.00 0.00 C ATOM 6 CG HIS A 1 4.197 1.377 -0.938 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.012 2.254 0.116 1.00 0.00 N ATOM 8 CD2 HIS A 1 4.998 2.019 -1.837 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.676 3.370 -0.146 1.00 0.00 C ATOM 10 NE2 HIS A 1 5.286 3.223 -1.358 1.00 0.00 N ATOM 0 H1 HIS A 1 0.766 0.874 0.069 1.00 0.00 H new ATOM 0 H2 HIS A 1 0.687 -0.821 0.022 1.00 0.00 H new ATOM 0 H3 HIS A 1 1.985 -0.053 0.802 1.00 0.00 H new ATOM 0 HA HIS A 1 1.862 0.915 -1.799 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.767 -0.497 -0.023 1.00 0.00 H new ATOM 0 HB3 HIS A 1 4.076 -0.589 -1.746 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.340 1.616 -2.779 1.00 0.00 H new ATOM 0 HE1 HIS A 1 4.726 4.243 0.488 1.00 0.00 H new ATOM 0 HE2 HIS A 1 5.867 3.923 -1.820 1.00 0.00 H new ATOM 18 N LYS A 2 2.282 -1.313 -3.256 1.00 0.00 N ATOM 19 CA LYS A 2 1.964 -2.388 -4.180 1.00 0.00 C ATOM 20 C LYS A 2 2.448 -3.717 -3.595 1.00 0.00 C ATOM 21 O LYS A 2 2.006 -4.783 -4.018 1.00 0.00 O ATOM 22 CB LYS A 2 2.529 -2.086 -5.569 1.00 0.00 C ATOM 23 CG LYS A 2 1.405 -1.916 -6.593 1.00 0.00 C ATOM 24 CD LYS A 2 0.746 -3.259 -6.912 1.00 0.00 C ATOM 25 CE LYS A 2 1.008 -3.667 -8.363 1.00 0.00 C ATOM 26 NZ LYS A 2 0.067 -2.978 -9.274 1.00 0.00 N ATOM 0 H LYS A 2 3.032 -0.694 -3.564 1.00 0.00 H new ATOM 0 HA LYS A 2 0.885 -2.470 -4.311 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.131 -1.178 -5.531 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.190 -2.895 -5.880 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.658 -1.223 -6.206 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.804 -1.477 -7.507 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.131 -4.026 -6.240 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.328 -3.192 -6.738 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.034 -3.421 -8.636 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.900 -4.747 -8.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.259 -3.267 -10.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.909 -3.234 -9.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.189 -1.949 -9.186 1.00 0.00 H new ATOM 39 N THR A 3 3.351 -3.608 -2.630 1.00 0.00 N ATOM 40 CA THR A 3 3.899 -4.788 -1.983 1.00 0.00 C ATOM 41 C THR A 3 2.863 -5.414 -1.049 1.00 0.00 C ATOM 42 O THR A 3 2.874 -6.623 -0.824 1.00 0.00 O ATOM 43 CB THR A 3 5.190 -4.378 -1.271 1.00 0.00 C ATOM 44 OG1 THR A 3 6.007 -3.848 -2.311 1.00 0.00 O ATOM 45 CG2 THR A 3 5.981 -5.582 -0.754 1.00 0.00 C ATOM 0 H THR A 3 3.716 -2.722 -2.281 1.00 0.00 H new ATOM 0 HA THR A 3 4.143 -5.562 -2.711 1.00 0.00 H new ATOM 0 HB THR A 3 4.951 -3.716 -0.439 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.864 -3.556 -1.937 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.887 -5.236 -0.257 1.00 0.00 H new ATOM 0 HG22 THR A 3 5.370 -6.142 -0.046 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.249 -6.227 -1.590 1.00 0.00 H new ATOM 53 N ASP A 4 1.991 -4.563 -0.529 1.00 0.00 N ATOM 54 CA ASP A 4 0.949 -5.018 0.377 1.00 0.00 C ATOM 55 C ASP A 4 -0.056 -5.874 -0.398 1.00 0.00 C ATOM 56 O ASP A 4 -0.651 -6.794 0.159 1.00 0.00 O ATOM 57 CB ASP A 4 0.193 -3.835 0.985 1.00 0.00 C ATOM 58 CG ASP A 4 -1.088 -4.204 1.736 1.00 0.00 C ATOM 59 OD1 ASP A 4 -2.191 -3.775 1.366 1.00 0.00 O ATOM 60 OD2 ASP A 4 -0.920 -4.977 2.755 1.00 0.00 O ATOM 0 H ASP A 4 1.984 -3.561 -0.718 1.00 0.00 H new ATOM 0 HA ASP A 4 1.422 -5.592 1.174 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.859 -3.310 1.670 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.060 -3.136 0.188 1.00 0.00 H new ATOM 66 N SER A 5 -0.213 -5.539 -1.670 1.00 0.00 N ATOM 67 CA SER A 5 -1.135 -6.265 -2.527 1.00 0.00 C ATOM 68 C SER A 5 -0.548 -7.632 -2.887 1.00 0.00 C ATOM 69 O SER A 5 -1.276 -8.536 -3.293 1.00 0.00 O ATOM 70 CB SER A 5 -1.449 -5.471 -3.796 1.00 0.00 C ATOM 71 OG SER A 5 -2.825 -5.565 -4.157 1.00 0.00 O ATOM 0 H SER A 5 0.283 -4.774 -2.128 1.00 0.00 H new ATOM 0 HA SER A 5 -2.068 -6.409 -1.982 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.185 -4.425 -3.644 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.833 -5.839 -4.616 1.00 0.00 H new ATOM 0 HG SER A 5 -2.986 -5.044 -4.971 1.00 0.00 H new ATOM 77 N PHE A 6 0.763 -7.738 -2.727 1.00 0.00 N ATOM 78 CA PHE A 6 1.455 -8.979 -3.030 1.00 0.00 C ATOM 79 C PHE A 6 1.203 -10.028 -1.945 1.00 0.00 C ATOM 80 O PHE A 6 1.364 -11.224 -2.183 1.00 0.00 O ATOM 81 CB PHE A 6 2.950 -8.658 -3.075 1.00 0.00 C ATOM 82 CG PHE A 6 3.660 -9.169 -4.330 1.00 0.00 C ATOM 83 CD1 PHE A 6 3.590 -10.487 -4.661 1.00 0.00 C ATOM 84 CD2 PHE A 6 4.360 -8.307 -5.114 1.00 0.00 C ATOM 85 CE1 PHE A 6 4.248 -10.962 -5.826 1.00 0.00 C ATOM 86 CE2 PHE A 6 5.019 -8.782 -6.279 1.00 0.00 C ATOM 87 CZ PHE A 6 4.949 -10.099 -6.611 1.00 0.00 C ATOM 0 H PHE A 6 1.364 -6.985 -2.392 1.00 0.00 H new ATOM 0 HA PHE A 6 1.096 -9.382 -3.977 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.081 -7.578 -3.011 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.430 -9.090 -2.197 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.034 -11.172 -4.038 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.415 -7.261 -4.851 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.192 -12.008 -6.089 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.576 -8.097 -6.901 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.450 -10.460 -7.497 1.00 0.00 H new ATOM 97 N VAL A 7 0.812 -9.541 -0.776 1.00 0.00 N ATOM 98 CA VAL A 7 0.536 -10.421 0.347 1.00 0.00 C ATOM 99 C VAL A 7 -0.609 -11.366 -0.021 1.00 0.00 C ATOM 100 O VAL A 7 -0.795 -12.400 0.618 1.00 0.00 O ATOM 101 CB VAL A 7 0.249 -9.594 1.602 1.00 0.00 C ATOM 102 CG1 VAL A 7 -0.280 -10.479 2.732 1.00 0.00 C ATOM 103 CG2 VAL A 7 1.493 -8.822 2.046 1.00 0.00 C ATOM 0 H VAL A 7 0.680 -8.548 -0.582 1.00 0.00 H new ATOM 0 HA VAL A 7 1.406 -11.037 0.572 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.525 -8.868 1.355 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.476 -9.867 3.612 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.203 -10.963 2.413 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.462 -11.239 2.977 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.262 -8.243 2.940 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.297 -9.524 2.266 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.807 -8.149 1.248 1.00 0.00 H new ATOM 113 N GLY A 8 -1.347 -10.977 -1.050 1.00 0.00 N ATOM 114 CA GLY A 8 -2.469 -11.777 -1.511 1.00 0.00 C ATOM 115 C GLY A 8 -1.994 -13.125 -2.057 1.00 0.00 C ATOM 116 O GLY A 8 -2.787 -14.054 -2.203 1.00 0.00 O ATOM 0 H GLY A 8 -1.190 -10.118 -1.578 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.167 -11.939 -0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.011 -11.237 -2.287 1.00 0.00 H new ATOM 120 N LEU A 9 -0.702 -13.189 -2.344 1.00 0.00 N ATOM 121 CA LEU A 9 -0.112 -14.408 -2.871 1.00 0.00 C ATOM 122 C LEU A 9 -0.160 -15.498 -1.799 1.00 0.00 C ATOM 123 O LEU A 9 -0.092 -16.685 -2.112 1.00 0.00 O ATOM 124 CB LEU A 9 1.294 -14.134 -3.407 1.00 0.00 C ATOM 125 CG LEU A 9 1.791 -15.080 -4.502 1.00 0.00 C ATOM 126 CD1 LEU A 9 2.305 -14.296 -5.712 1.00 0.00 C ATOM 127 CD2 LEU A 9 2.844 -16.046 -3.956 1.00 0.00 C ATOM 0 H LEU A 9 -0.047 -12.417 -2.222 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.687 -14.772 -3.722 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.321 -13.116 -3.794 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.994 -14.177 -2.573 1.00 0.00 H new ATOM 0 HG LEU A 9 0.948 -15.682 -4.842 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.652 -14.992 -6.476 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.499 -13.684 -6.118 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.130 -13.653 -5.405 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.180 -16.707 -4.755 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.693 -15.480 -3.572 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.410 -16.640 -3.152 1.00 0.00 H new ATOM 139 N MET A 10 -0.278 -15.055 -0.556 1.00 0.00 N ATOM 140 CA MET A 10 -0.337 -15.978 0.565 1.00 0.00 C ATOM 141 C MET A 10 -1.718 -16.628 0.669 1.00 0.00 C ATOM 142 O MET A 10 -2.722 -15.937 0.832 1.00 0.00 O ATOM 143 CB MET A 10 -0.026 -15.228 1.862 1.00 0.00 C ATOM 144 CG MET A 10 0.002 -16.184 3.055 1.00 0.00 C ATOM 145 SD MET A 10 -0.920 -15.489 4.416 1.00 0.00 S ATOM 146 CE MET A 10 -2.409 -16.469 4.315 1.00 0.00 C ATOM 0 H MET A 10 -0.334 -14.069 -0.300 1.00 0.00 H new ATOM 0 HA MET A 10 0.402 -16.763 0.403 1.00 0.00 H new ATOM 0 HB2 MET A 10 0.936 -14.724 1.773 1.00 0.00 H new ATOM 0 HB3 MET A 10 -0.777 -14.455 2.028 1.00 0.00 H new ATOM 0 HG2 MET A 10 -0.424 -17.146 2.770 1.00 0.00 H new ATOM 0 HG3 MET A 10 1.032 -16.369 3.360 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.078 -16.200 5.132 1.00 0.00 H new ATOM 0 HE2 MET A 10 -2.905 -16.280 3.363 1.00 0.00 H new ATOM 0 HE3 MET A 10 -2.154 -17.526 4.388 1.00 0.00 H new TER 156 MET A 10