USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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+ -161:sc= -0.0358 (180deg=-0.403) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) 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 2.036 1.401 -1.858 1.00 0.00 C ATOM 4 O ASP A 1 3.017 1.853 -2.446 1.00 0.00 O ATOM 5 CB ASP A 1 1.463 -0.974 -2.255 1.00 0.00 C ATOM 6 CG ASP A 1 2.234 -2.282 -2.439 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.377 -2.420 -1.980 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.605 -3.198 -3.095 1.00 0.00 O ATOM 0 H1 ASP A 1 1.603 -0.823 0.572 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.529 0.873 0.527 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.307 -0.050 -0.207 1.00 0.00 H new ATOM 0 HA ASP A 1 3.096 -0.305 -1.023 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.446 -1.210 -1.941 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.390 -0.474 -3.221 1.00 0.00 H new ATOM 13 N MET A 2 0.892 2.051 -1.700 1.00 0.00 N ATOM 14 CA MET A 2 0.713 3.392 -2.230 1.00 0.00 C ATOM 15 C MET A 2 1.806 4.334 -1.719 1.00 0.00 C ATOM 16 O MET A 2 2.097 5.351 -2.347 1.00 0.00 O ATOM 17 CB MET A 2 -0.658 3.928 -1.814 1.00 0.00 C ATOM 18 CG MET A 2 -0.832 3.868 -0.295 1.00 0.00 C ATOM 19 SD MET A 2 -2.548 3.593 0.113 1.00 0.00 S ATOM 20 CE MET A 2 -2.843 4.997 1.175 1.00 0.00 C ATOM 0 H MET A 2 0.080 1.673 -1.212 1.00 0.00 H new ATOM 0 HA MET A 2 0.779 3.344 -3.317 1.00 0.00 H new ATOM 0 HB2 MET A 2 -0.769 4.957 -2.156 1.00 0.00 H new ATOM 0 HB3 MET A 2 -1.442 3.345 -2.297 1.00 0.00 H new ATOM 0 HG2 MET A 2 -0.219 3.067 0.118 1.00 0.00 H new ATOM 0 HG3 MET A 2 -0.487 4.799 0.156 1.00 0.00 H new ATOM 0 HE1 MET A 2 -3.876 4.980 1.522 1.00 0.00 H new ATOM 0 HE2 MET A 2 -2.171 4.952 2.032 1.00 0.00 H new ATOM 0 HE3 MET A 2 -2.662 5.917 0.620 1.00 0.00 H new ATOM 30 N HIS A 3 2.380 3.962 -0.584 1.00 0.00 N ATOM 31 CA HIS A 3 3.434 4.760 0.018 1.00 0.00 C ATOM 32 C HIS A 3 4.622 4.849 -0.941 1.00 0.00 C ATOM 33 O HIS A 3 5.506 5.686 -0.764 1.00 0.00 O ATOM 34 CB HIS A 3 3.819 4.205 1.391 1.00 0.00 C ATOM 35 CG HIS A 3 3.847 5.243 2.488 1.00 0.00 C ATOM 36 ND1 HIS A 3 4.692 6.339 2.462 1.00 0.00 N ATOM 37 CD2 HIS A 3 3.125 5.340 3.641 1.00 0.00 C ATOM 38 CE1 HIS A 3 4.480 7.056 3.555 1.00 0.00 C ATOM 39 NE2 HIS A 3 3.509 6.435 4.285 1.00 0.00 N ATOM 0 H HIS A 3 2.135 3.118 -0.066 1.00 0.00 H new ATOM 0 HA HIS A 3 3.074 5.775 0.189 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.114 3.421 1.665 1.00 0.00 H new ATOM 0 HB3 HIS A 3 4.802 3.739 1.321 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.369 4.644 3.973 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.987 7.972 3.822 1.00 0.00 H new ATOM 0 HE2 HIS A 3 3.139 6.759 5.179 1.00 0.00 H new ATOM 47 N ASP A 4 4.606 3.974 -1.935 1.00 0.00 N ATOM 48 CA ASP A 4 5.672 3.942 -2.922 1.00 0.00 C ATOM 49 C ASP A 4 5.657 5.245 -3.724 1.00 0.00 C ATOM 50 O ASP A 4 6.701 5.713 -4.175 1.00 0.00 O ATOM 51 CB ASP A 4 5.481 2.782 -3.902 1.00 0.00 C ATOM 52 CG ASP A 4 6.212 1.492 -3.526 1.00 0.00 C ATOM 53 OD1 ASP A 4 7.438 1.484 -3.336 1.00 0.00 O ATOM 54 OD2 ASP A 4 5.460 0.448 -3.428 1.00 0.00 O ATOM 0 H ASP A 4 3.871 3.281 -2.078 1.00 0.00 H new ATOM 0 HA ASP A 4 6.617 3.816 -2.394 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.416 2.567 -3.985 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.820 3.100 -4.888 1.00 0.00 H new ATOM 60 N PHE A 5 4.461 5.795 -3.877 1.00 0.00 N ATOM 61 CA PHE A 5 4.297 7.035 -4.617 1.00 0.00 C ATOM 62 C PHE A 5 4.777 8.232 -3.794 1.00 0.00 C ATOM 63 O PHE A 5 5.140 9.267 -4.351 1.00 0.00 O ATOM 64 CB PHE A 5 2.801 7.193 -4.899 1.00 0.00 C ATOM 65 CG PHE A 5 2.316 8.643 -4.890 1.00 0.00 C ATOM 66 CD1 PHE A 5 2.669 9.485 -5.898 1.00 0.00 C ATOM 67 CD2 PHE A 5 1.531 9.092 -3.873 1.00 0.00 C ATOM 68 CE1 PHE A 5 2.219 10.832 -5.889 1.00 0.00 C ATOM 69 CE2 PHE A 5 1.080 10.438 -3.865 1.00 0.00 C ATOM 70 CZ PHE A 5 1.434 11.280 -4.873 1.00 0.00 C ATOM 0 H PHE A 5 3.597 5.405 -3.501 1.00 0.00 H new ATOM 0 HA PHE A 5 4.883 7.000 -5.535 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.576 6.752 -5.870 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.240 6.628 -4.154 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.292 9.129 -6.706 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.251 8.424 -3.072 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.500 11.501 -6.689 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.456 10.794 -3.059 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.092 12.304 -4.866 1.00 0.00 H new ATOM 80 N PHE A 6 4.765 8.051 -2.481 1.00 0.00 N ATOM 81 CA PHE A 6 5.195 9.103 -1.576 1.00 0.00 C ATOM 82 C PHE A 6 6.719 9.230 -1.568 1.00 0.00 C ATOM 83 O PHE A 6 7.254 10.318 -1.363 1.00 0.00 O ATOM 84 CB PHE A 6 4.720 8.710 -0.176 1.00 0.00 C ATOM 85 CG PHE A 6 3.214 8.876 0.040 1.00 0.00 C ATOM 86 CD1 PHE A 6 2.344 8.014 -0.551 1.00 0.00 C ATOM 87 CD2 PHE A 6 2.747 9.885 0.823 1.00 0.00 C ATOM 88 CE1 PHE A 6 0.946 8.168 -0.351 1.00 0.00 C ATOM 89 CE2 PHE A 6 1.349 10.039 1.024 1.00 0.00 C ATOM 90 CZ PHE A 6 0.479 9.177 0.432 1.00 0.00 C ATOM 0 H PHE A 6 4.464 7.191 -2.023 1.00 0.00 H new ATOM 0 HA PHE A 6 4.780 10.060 -1.893 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.991 7.671 0.010 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.251 9.314 0.560 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.716 7.213 -1.172 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.439 10.569 1.292 1.00 0.00 H new ATOM 0 HE1 PHE A 6 0.254 7.484 -0.821 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.977 10.840 1.646 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.584 9.294 0.584 1.00 0.00 H new ATOM 100 N VAL A 7 7.376 8.101 -1.793 1.00 0.00 N ATOM 101 CA VAL A 7 8.829 8.072 -1.815 1.00 0.00 C ATOM 102 C VAL A 7 9.333 8.852 -3.031 1.00 0.00 C ATOM 103 O VAL A 7 10.425 9.416 -3.002 1.00 0.00 O ATOM 104 CB VAL A 7 9.324 6.625 -1.786 1.00 0.00 C ATOM 105 CG1 VAL A 7 10.844 6.562 -1.951 1.00 0.00 C ATOM 106 CG2 VAL A 7 8.882 5.920 -0.501 1.00 0.00 C ATOM 0 H VAL A 7 6.929 7.200 -1.962 1.00 0.00 H new ATOM 0 HA VAL A 7 9.234 8.558 -0.927 1.00 0.00 H new ATOM 0 HB VAL A 7 8.874 6.100 -2.628 1.00 0.00 H new ATOM 0 HG11 VAL A 7 11.170 5.522 -1.927 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.125 7.008 -2.905 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.321 7.111 -1.139 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.247 4.893 -0.506 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.290 6.446 0.362 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.794 5.918 -0.443 1.00 0.00 H new ATOM 116 N GLY A 8 8.511 8.860 -4.070 1.00 0.00 N ATOM 117 CA GLY A 8 8.860 9.561 -5.294 1.00 0.00 C ATOM 118 C GLY A 8 8.707 11.074 -5.122 1.00 0.00 C ATOM 119 O GLY A 8 9.232 11.849 -5.920 1.00 0.00 O ATOM 0 H GLY A 8 7.605 8.392 -4.090 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.887 9.325 -5.572 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.222 9.218 -6.109 1.00 0.00 H new ATOM 123 N LEU A 9 7.987 11.448 -4.074 1.00 0.00 N ATOM 124 CA LEU A 9 7.760 12.854 -3.787 1.00 0.00 C ATOM 125 C LEU A 9 8.949 13.408 -3.000 1.00 0.00 C ATOM 126 O LEU A 9 9.164 14.619 -2.964 1.00 0.00 O ATOM 127 CB LEU A 9 6.414 13.046 -3.085 1.00 0.00 C ATOM 128 CG LEU A 9 6.159 14.433 -2.491 1.00 0.00 C ATOM 129 CD1 LEU A 9 4.735 14.905 -2.790 1.00 0.00 C ATOM 130 CD2 LEU A 9 6.466 14.452 -0.992 1.00 0.00 C ATOM 0 H LEU A 9 7.554 10.802 -3.414 1.00 0.00 H new ATOM 0 HA LEU A 9 7.696 13.427 -4.712 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.620 12.827 -3.799 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.336 12.310 -2.285 1.00 0.00 H new ATOM 0 HG LEU A 9 6.839 15.139 -2.968 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.581 15.893 -2.357 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.587 14.955 -3.869 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.021 14.204 -2.358 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.277 15.449 -0.594 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.829 13.730 -0.481 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.512 14.190 -0.831 1.00 0.00 H new ATOM 142 N MET A 10 9.689 12.496 -2.387 1.00 0.00 N ATOM 143 CA MET A 10 10.851 12.879 -1.603 1.00 0.00 C ATOM 144 C MET A 10 12.062 13.129 -2.503 1.00 0.00 C ATOM 145 O MET A 10 12.066 12.736 -3.669 1.00 0.00 O ATOM 146 CB MET A 10 11.179 11.769 -0.602 1.00 0.00 C ATOM 147 CG MET A 10 12.098 12.286 0.507 1.00 0.00 C ATOM 148 SD MET A 10 13.375 11.086 0.850 1.00 0.00 S ATOM 149 CE MET A 10 12.825 10.494 2.441 1.00 0.00 C ATOM 0 H MET A 10 9.507 11.493 -2.417 1.00 0.00 H new ATOM 0 HA MET A 10 10.620 13.803 -1.073 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.257 11.384 -0.166 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.659 10.938 -1.119 1.00 0.00 H new ATOM 0 HG2 MET A 10 12.548 13.232 0.206 1.00 0.00 H new ATOM 0 HG3 MET A 10 11.519 12.481 1.409 1.00 0.00 H new ATOM 0 HE1 MET A 10 13.515 9.732 2.804 1.00 0.00 H new ATOM 0 HE2 MET A 10 12.796 11.323 3.148 1.00 0.00 H new ATOM 0 HE3 MET A 10 11.828 10.064 2.344 1.00 0.00 H new