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 Single : A 1 HIS : no HD1:sc= -2.97! K(o=-3!,f=0.46) USER MOD Single : A 1 HIS N :NH3+ 147:sc= -1.26 (180deg=-3.58!) 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 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 3.412 0.711 -1.040 1.00 0.00 C ATOM 4 O HIS A 1 3.710 1.176 0.059 1.00 0.00 O ATOM 5 CB HIS A 1 1.245 0.612 -2.377 1.00 0.00 C ATOM 6 CG HIS A 1 0.348 1.745 -1.938 1.00 0.00 C ATOM 7 ND1 HIS A 1 -0.753 2.155 -2.669 1.00 0.00 N ATOM 8 CD2 HIS A 1 0.400 2.547 -0.836 1.00 0.00 C ATOM 9 CE1 HIS A 1 -1.330 3.161 -2.027 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.613 3.403 -0.892 1.00 0.00 N ATOM 0 H1 HIS A 1 0.307 0.059 -0.206 1.00 0.00 H new ATOM 0 H2 HIS A 1 1.522 -0.877 0.523 1.00 0.00 H new ATOM 0 H3 HIS A 1 1.609 0.818 0.576 1.00 0.00 H new ATOM 0 HA HIS A 1 2.288 -1.026 -1.543 1.00 0.00 H new ATOM 0 HB2 HIS A 1 1.920 0.976 -3.152 1.00 0.00 H new ATOM 0 HB3 HIS A 1 0.633 -0.169 -2.829 1.00 0.00 H new ATOM 0 HD2 HIS A 1 1.140 2.495 -0.051 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -2.213 3.695 -2.346 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -0.821 4.123 -0.200 1.00 0.00 H new ATOM 18 N LYS A 2 4.185 0.771 -2.114 1.00 0.00 N ATOM 19 CA LYS A 2 5.486 1.417 -2.065 1.00 0.00 C ATOM 20 C LYS A 2 5.295 2.933 -1.983 1.00 0.00 C ATOM 21 O LYS A 2 6.226 3.662 -1.645 1.00 0.00 O ATOM 22 CB LYS A 2 6.351 0.969 -3.245 1.00 0.00 C ATOM 23 CG LYS A 2 7.809 0.785 -2.817 1.00 0.00 C ATOM 24 CD LYS A 2 8.306 -0.622 -3.155 1.00 0.00 C ATOM 25 CE LYS A 2 8.428 -1.478 -1.894 1.00 0.00 C ATOM 26 NZ LYS A 2 8.719 -2.885 -2.249 1.00 0.00 N ATOM 0 H LYS A 2 3.936 0.383 -3.024 1.00 0.00 H new ATOM 0 HA LYS A 2 6.028 1.115 -1.169 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.966 0.033 -3.648 1.00 0.00 H new ATOM 0 HB3 LYS A 2 6.293 1.708 -4.044 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.434 1.525 -3.316 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.902 0.960 -1.745 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.618 -1.096 -3.855 1.00 0.00 H new ATOM 0 HD3 LYS A 2 9.274 -0.560 -3.652 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.221 -1.086 -1.257 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.503 -1.425 -1.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.799 -3.453 -1.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.949 -3.261 -2.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.614 -2.932 -2.777 1.00 0.00 H new ATOM 39 N THR A 3 4.082 3.362 -2.298 1.00 0.00 N ATOM 40 CA THR A 3 3.757 4.778 -2.264 1.00 0.00 C ATOM 41 C THR A 3 3.656 5.268 -0.818 1.00 0.00 C ATOM 42 O THR A 3 3.917 6.436 -0.535 1.00 0.00 O ATOM 43 CB THR A 3 2.472 4.988 -3.068 1.00 0.00 C ATOM 44 OG1 THR A 3 2.774 4.448 -4.352 1.00 0.00 O ATOM 45 CG2 THR A 3 2.188 6.466 -3.343 1.00 0.00 C ATOM 0 H THR A 3 3.312 2.754 -2.578 1.00 0.00 H new ATOM 0 HA THR A 3 4.545 5.375 -2.722 1.00 0.00 H new ATOM 0 HB THR A 3 1.631 4.551 -2.529 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.994 4.541 -4.938 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.266 6.559 -3.916 1.00 0.00 H new ATOM 0 HG22 THR A 3 2.083 6.998 -2.398 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.013 6.895 -3.911 1.00 0.00 H new ATOM 53 N ASP A 4 3.276 4.350 0.058 1.00 0.00 N ATOM 54 CA ASP A 4 3.137 4.673 1.468 1.00 0.00 C ATOM 55 C ASP A 4 4.505 4.580 2.145 1.00 0.00 C ATOM 56 O ASP A 4 4.722 5.175 3.200 1.00 0.00 O ATOM 57 CB ASP A 4 2.195 3.692 2.168 1.00 0.00 C ATOM 58 CG ASP A 4 1.886 4.022 3.630 1.00 0.00 C ATOM 59 OD1 ASP A 4 2.782 4.390 4.404 1.00 0.00 O ATOM 60 OD2 ASP A 4 0.649 3.887 3.970 1.00 0.00 O ATOM 0 H ASP A 4 3.060 3.382 -0.181 1.00 0.00 H new ATOM 0 HA ASP A 4 2.729 5.681 1.544 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.257 3.654 1.614 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.633 2.695 2.121 1.00 0.00 H new ATOM 66 N SER A 5 5.394 3.829 1.512 1.00 0.00 N ATOM 67 CA SER A 5 6.735 3.650 2.040 1.00 0.00 C ATOM 68 C SER A 5 7.563 4.915 1.805 1.00 0.00 C ATOM 69 O SER A 5 8.708 5.002 2.246 1.00 0.00 O ATOM 70 CB SER A 5 7.422 2.440 1.403 1.00 0.00 C ATOM 71 OG SER A 5 7.896 1.519 2.381 1.00 0.00 O ATOM 0 H SER A 5 5.211 3.337 0.637 1.00 0.00 H new ATOM 0 HA SER A 5 6.658 3.467 3.112 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.722 1.934 0.738 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.257 2.779 0.789 1.00 0.00 H new ATOM 0 HG SER A 5 8.326 0.760 1.934 1.00 0.00 H new ATOM 77 N PHE A 6 6.952 5.863 1.110 1.00 0.00 N ATOM 78 CA PHE A 6 7.618 7.119 0.811 1.00 0.00 C ATOM 79 C PHE A 6 8.074 7.818 2.094 1.00 0.00 C ATOM 80 O PHE A 6 8.949 8.681 2.058 1.00 0.00 O ATOM 81 CB PHE A 6 6.599 8.007 0.095 1.00 0.00 C ATOM 82 CG PHE A 6 5.656 8.757 1.038 1.00 0.00 C ATOM 83 CD1 PHE A 6 4.669 8.086 1.689 1.00 0.00 C ATOM 84 CD2 PHE A 6 5.806 10.096 1.226 1.00 0.00 C ATOM 85 CE1 PHE A 6 3.794 8.782 2.564 1.00 0.00 C ATOM 86 CE2 PHE A 6 4.932 10.792 2.102 1.00 0.00 C ATOM 87 CZ PHE A 6 3.944 10.121 2.752 1.00 0.00 C ATOM 0 H PHE A 6 6.003 5.786 0.745 1.00 0.00 H new ATOM 0 HA PHE A 6 8.499 6.935 0.197 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.133 8.731 -0.520 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.006 7.390 -0.580 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.550 7.023 1.540 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.590 10.629 0.709 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.010 8.249 3.080 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.052 11.855 2.252 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.278 10.651 3.417 1.00 0.00 H new ATOM 97 N VAL A 7 7.458 7.419 3.197 1.00 0.00 N ATOM 98 CA VAL A 7 7.789 7.995 4.489 1.00 0.00 C ATOM 99 C VAL A 7 9.267 7.742 4.792 1.00 0.00 C ATOM 100 O VAL A 7 9.880 8.475 5.568 1.00 0.00 O ATOM 101 CB VAL A 7 6.854 7.439 5.565 1.00 0.00 C ATOM 102 CG1 VAL A 7 5.435 7.985 5.395 1.00 0.00 C ATOM 103 CG2 VAL A 7 6.858 5.909 5.558 1.00 0.00 C ATOM 0 H VAL A 7 6.731 6.704 3.223 1.00 0.00 H new ATOM 0 HA VAL A 7 7.641 9.075 4.475 1.00 0.00 H new ATOM 0 HB VAL A 7 7.226 7.770 6.535 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.791 7.574 6.173 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.451 9.072 5.475 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.050 7.699 4.416 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.185 5.540 6.332 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.524 5.549 4.585 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.868 5.547 5.752 1.00 0.00 H new ATOM 113 N GLY A 8 9.798 6.703 4.164 1.00 0.00 N ATOM 114 CA GLY A 8 11.193 6.345 4.357 1.00 0.00 C ATOM 115 C GLY A 8 12.119 7.386 3.725 1.00 0.00 C ATOM 116 O GLY A 8 13.304 7.446 4.050 1.00 0.00 O ATOM 0 H GLY A 8 9.287 6.098 3.521 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.407 6.262 5.423 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.385 5.367 3.916 1.00 0.00 H new ATOM 120 N LEU A 9 11.543 8.179 2.833 1.00 0.00 N ATOM 121 CA LEU A 9 12.302 9.214 2.153 1.00 0.00 C ATOM 122 C LEU A 9 12.637 10.331 3.144 1.00 0.00 C ATOM 123 O LEU A 9 13.572 11.100 2.926 1.00 0.00 O ATOM 124 CB LEU A 9 11.552 9.700 0.910 1.00 0.00 C ATOM 125 CG LEU A 9 11.345 8.663 -0.195 1.00 0.00 C ATOM 126 CD1 LEU A 9 10.258 9.114 -1.173 1.00 0.00 C ATOM 127 CD2 LEU A 9 12.662 8.349 -0.907 1.00 0.00 C ATOM 0 H LEU A 9 10.560 8.125 2.566 1.00 0.00 H new ATOM 0 HA LEU A 9 13.249 8.814 1.790 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.575 10.071 1.221 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.095 10.546 0.490 1.00 0.00 H new ATOM 0 HG LEU A 9 11.000 7.737 0.266 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.131 8.359 -1.949 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.318 9.246 -0.637 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.550 10.059 -1.631 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.486 7.609 -1.688 1.00 0.00 H new ATOM 0 HD22 LEU A 9 13.060 9.260 -1.354 1.00 0.00 H new ATOM 0 HD23 LEU A 9 13.379 7.954 -0.188 1.00 0.00 H new ATOM 139 N MET A 10 11.855 10.384 4.212 1.00 0.00 N ATOM 140 CA MET A 10 12.057 11.393 5.238 1.00 0.00 C ATOM 141 C MET A 10 13.127 10.952 6.238 1.00 0.00 C ATOM 142 O MET A 10 13.482 11.703 7.145 1.00 0.00 O ATOM 143 CB MET A 10 10.740 11.642 5.975 1.00 0.00 C ATOM 144 CG MET A 10 10.896 12.751 7.018 1.00 0.00 C ATOM 145 SD MET A 10 9.305 13.471 7.387 1.00 0.00 S ATOM 146 CE MET A 10 9.639 14.149 9.004 1.00 0.00 C ATOM 0 H MET A 10 11.080 9.745 4.389 1.00 0.00 H new ATOM 0 HA MET A 10 12.394 12.311 4.757 1.00 0.00 H new ATOM 0 HB2 MET A 10 9.965 11.917 5.259 1.00 0.00 H new ATOM 0 HB3 MET A 10 10.412 10.723 6.462 1.00 0.00 H new ATOM 0 HG2 MET A 10 11.341 12.346 7.927 1.00 0.00 H new ATOM 0 HG3 MET A 10 11.574 13.519 6.646 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.743 14.639 9.385 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.930 13.347 9.682 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.448 14.876 8.934 1.00 0.00 H new TER 156 MET A 10