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= -2.21! K(o=-2.2!,f=0.47) USER MOD Single : A 1 HIS N :NH3+ -130:sc= -0.414 (180deg=-2.78!) 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 3.331 -0.857 -1.089 1.00 0.00 C ATOM 4 O HIS A 1 3.609 -1.365 -0.003 1.00 0.00 O ATOM 5 CB HIS A 1 2.382 1.430 -1.694 1.00 0.00 C ATOM 6 CG HIS A 1 1.184 2.349 -1.685 1.00 0.00 C ATOM 7 ND1 HIS A 1 1.287 3.717 -1.868 1.00 0.00 N ATOM 8 CD2 HIS A 1 -0.143 2.082 -1.514 1.00 0.00 C ATOM 9 CE1 HIS A 1 0.071 4.239 -1.807 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.813 3.225 -1.588 1.00 0.00 N ATOM 0 H1 HIS A 1 0.329 -0.229 -0.193 1.00 0.00 H new ATOM 0 H2 HIS A 1 1.725 -0.711 0.645 1.00 0.00 H new ATOM 0 H3 HIS A 1 1.385 0.940 0.441 1.00 0.00 H new ATOM 0 HA HIS A 1 1.468 -0.445 -2.036 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.151 1.846 -1.043 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.798 1.402 -2.701 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -0.575 1.106 -1.347 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -0.177 5.285 -1.912 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -1.824 3.328 -1.496 1.00 0.00 H new ATOM 18 N LYS A 2 4.058 -0.991 -2.188 1.00 0.00 N ATOM 19 CA LYS A 2 5.280 -1.778 -2.186 1.00 0.00 C ATOM 20 C LYS A 2 6.352 -1.045 -1.377 1.00 0.00 C ATOM 21 O LYS A 2 7.302 -1.662 -0.898 1.00 0.00 O ATOM 22 CB LYS A 2 5.707 -2.106 -3.618 1.00 0.00 C ATOM 23 CG LYS A 2 6.914 -3.047 -3.628 1.00 0.00 C ATOM 24 CD LYS A 2 8.162 -2.333 -4.150 1.00 0.00 C ATOM 25 CE LYS A 2 9.434 -3.058 -3.706 1.00 0.00 C ATOM 26 NZ LYS A 2 10.488 -2.934 -4.738 1.00 0.00 N ATOM 0 H LYS A 2 3.825 -0.568 -3.086 1.00 0.00 H new ATOM 0 HA LYS A 2 5.114 -2.739 -1.699 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.877 -2.568 -4.152 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.954 -1.186 -4.147 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.098 -3.419 -2.620 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.699 -3.914 -4.253 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.128 -2.283 -5.238 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.178 -1.306 -3.784 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.788 -2.640 -2.764 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.216 -4.111 -3.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 11.344 -3.432 -4.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 10.153 -3.354 -5.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.708 -1.929 -4.891 1.00 0.00 H new ATOM 39 N THR A 3 6.163 0.260 -1.249 1.00 0.00 N ATOM 40 CA THR A 3 7.102 1.083 -0.506 1.00 0.00 C ATOM 41 C THR A 3 6.999 0.789 0.992 1.00 0.00 C ATOM 42 O THR A 3 7.977 0.930 1.724 1.00 0.00 O ATOM 43 CB THR A 3 6.829 2.547 -0.858 1.00 0.00 C ATOM 44 OG1 THR A 3 6.939 2.588 -2.279 1.00 0.00 O ATOM 45 CG2 THR A 3 7.938 3.482 -0.371 1.00 0.00 C ATOM 0 H THR A 3 5.373 0.768 -1.647 1.00 0.00 H new ATOM 0 HA THR A 3 8.132 0.854 -0.780 1.00 0.00 H new ATOM 0 HB THR A 3 5.878 2.854 -0.423 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.775 3.501 -2.594 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.695 4.508 -0.646 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.026 3.408 0.713 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.883 3.196 -0.832 1.00 0.00 H new ATOM 53 N ASP A 4 5.805 0.387 1.403 1.00 0.00 N ATOM 54 CA ASP A 4 5.561 0.072 2.800 1.00 0.00 C ATOM 55 C ASP A 4 6.009 -1.364 3.081 1.00 0.00 C ATOM 56 O ASP A 4 6.236 -1.733 4.232 1.00 0.00 O ATOM 57 CB ASP A 4 4.073 0.178 3.137 1.00 0.00 C ATOM 58 CG ASP A 4 3.660 1.471 3.844 1.00 0.00 C ATOM 59 OD1 ASP A 4 4.335 2.504 3.730 1.00 0.00 O ATOM 60 OD2 ASP A 4 2.580 1.388 4.545 1.00 0.00 O ATOM 0 H ASP A 4 4.996 0.272 0.792 1.00 0.00 H new ATOM 0 HA ASP A 4 6.120 0.783 3.408 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.500 0.087 2.214 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.798 -0.667 3.768 1.00 0.00 H new ATOM 66 N SER A 5 6.122 -2.135 2.009 1.00 0.00 N ATOM 67 CA SER A 5 6.538 -3.522 2.125 1.00 0.00 C ATOM 68 C SER A 5 8.009 -3.594 2.542 1.00 0.00 C ATOM 69 O SER A 5 8.515 -4.668 2.861 1.00 0.00 O ATOM 70 CB SER A 5 6.321 -4.274 0.811 1.00 0.00 C ATOM 71 OG SER A 5 5.028 -4.868 0.743 1.00 0.00 O ATOM 0 H SER A 5 5.933 -1.825 1.056 1.00 0.00 H new ATOM 0 HA SER A 5 5.926 -4.000 2.890 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.449 -3.587 -0.025 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.081 -5.048 0.706 1.00 0.00 H new ATOM 0 HG SER A 5 4.928 -5.337 -0.112 1.00 0.00 H new ATOM 77 N PHE A 6 8.653 -2.436 2.525 1.00 0.00 N ATOM 78 CA PHE A 6 10.055 -2.354 2.897 1.00 0.00 C ATOM 79 C PHE A 6 10.276 -2.875 4.318 1.00 0.00 C ATOM 80 O PHE A 6 11.394 -3.236 4.684 1.00 0.00 O ATOM 81 CB PHE A 6 10.447 -0.876 2.841 1.00 0.00 C ATOM 82 CG PHE A 6 10.084 -0.088 4.101 1.00 0.00 C ATOM 83 CD1 PHE A 6 8.783 0.202 4.370 1.00 0.00 C ATOM 84 CD2 PHE A 6 11.062 0.323 4.951 1.00 0.00 C ATOM 85 CE1 PHE A 6 8.446 0.934 5.539 1.00 0.00 C ATOM 86 CE2 PHE A 6 10.726 1.055 6.120 1.00 0.00 C ATOM 87 CZ PHE A 6 9.424 1.345 6.390 1.00 0.00 C ATOM 0 H PHE A 6 8.229 -1.547 2.259 1.00 0.00 H new ATOM 0 HA PHE A 6 10.656 -2.960 2.219 1.00 0.00 H new ATOM 0 HB2 PHE A 6 11.522 -0.802 2.675 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.960 -0.414 1.983 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.006 -0.124 3.695 1.00 0.00 H new ATOM 0 HD2 PHE A 6 12.095 0.093 4.737 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.413 1.164 5.752 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.503 1.382 6.795 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.168 1.901 7.280 1.00 0.00 H new ATOM 97 N VAL A 7 9.193 -2.897 5.082 1.00 0.00 N ATOM 98 CA VAL A 7 9.255 -3.368 6.455 1.00 0.00 C ATOM 99 C VAL A 7 9.720 -4.825 6.470 1.00 0.00 C ATOM 100 O VAL A 7 10.218 -5.311 7.484 1.00 0.00 O ATOM 101 CB VAL A 7 7.902 -3.164 7.139 1.00 0.00 C ATOM 102 CG1 VAL A 7 7.901 -3.771 8.544 1.00 0.00 C ATOM 103 CG2 VAL A 7 7.527 -1.682 7.182 1.00 0.00 C ATOM 0 H VAL A 7 8.268 -2.596 4.776 1.00 0.00 H new ATOM 0 HA VAL A 7 9.983 -2.790 7.025 1.00 0.00 H new ATOM 0 HB VAL A 7 7.147 -3.683 6.549 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.928 -3.612 9.008 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.102 -4.840 8.478 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.673 -3.293 9.147 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.561 -1.565 7.673 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.286 -1.131 7.738 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.467 -1.292 6.166 1.00 0.00 H new ATOM 113 N GLY A 8 9.539 -5.482 5.333 1.00 0.00 N ATOM 114 CA GLY A 8 9.933 -6.875 5.203 1.00 0.00 C ATOM 115 C GLY A 8 11.457 -7.015 5.196 1.00 0.00 C ATOM 116 O GLY A 8 11.984 -8.104 5.418 1.00 0.00 O ATOM 0 H GLY A 8 9.125 -5.076 4.494 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.515 -7.453 6.027 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.522 -7.289 4.282 1.00 0.00 H new ATOM 120 N LEU A 9 12.121 -5.898 4.939 1.00 0.00 N ATOM 121 CA LEU A 9 13.573 -5.882 4.900 1.00 0.00 C ATOM 122 C LEU A 9 14.118 -5.934 6.329 1.00 0.00 C ATOM 123 O LEU A 9 15.272 -6.301 6.544 1.00 0.00 O ATOM 124 CB LEU A 9 14.075 -4.683 4.093 1.00 0.00 C ATOM 125 CG LEU A 9 14.000 -4.820 2.571 1.00 0.00 C ATOM 126 CD1 LEU A 9 13.435 -3.549 1.934 1.00 0.00 C ATOM 127 CD2 LEU A 9 15.362 -5.197 1.987 1.00 0.00 C ATOM 0 H LEU A 9 11.680 -4.997 4.756 1.00 0.00 H new ATOM 0 HA LEU A 9 13.950 -6.764 4.383 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.500 -3.805 4.388 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.112 -4.492 4.370 1.00 0.00 H new ATOM 0 HG LEU A 9 13.313 -5.632 2.334 1.00 0.00 H new ATOM 0 HD11 LEU A 9 13.392 -3.672 0.852 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.432 -3.364 2.318 1.00 0.00 H new ATOM 0 HD13 LEU A 9 14.078 -2.703 2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 9 15.281 -5.288 0.904 1.00 0.00 H new ATOM 0 HD22 LEU A 9 16.090 -4.424 2.233 1.00 0.00 H new ATOM 0 HD23 LEU A 9 15.688 -6.148 2.408 1.00 0.00 H new ATOM 139 N MET A 10 13.261 -5.560 7.268 1.00 0.00 N ATOM 140 CA MET A 10 13.642 -5.559 8.670 1.00 0.00 C ATOM 141 C MET A 10 13.486 -6.953 9.282 1.00 0.00 C ATOM 142 O MET A 10 14.450 -7.713 9.355 1.00 0.00 O ATOM 143 CB MET A 10 12.767 -4.564 9.436 1.00 0.00 C ATOM 144 CG MET A 10 13.377 -3.161 9.407 1.00 0.00 C ATOM 145 SD MET A 10 12.235 -1.984 10.112 1.00 0.00 S ATOM 146 CE MET A 10 13.332 -1.113 11.218 1.00 0.00 C ATOM 0 H MET A 10 12.305 -5.256 7.085 1.00 0.00 H new ATOM 0 HA MET A 10 14.689 -5.266 8.742 1.00 0.00 H new ATOM 0 HB2 MET A 10 11.769 -4.540 8.998 1.00 0.00 H new ATOM 0 HB3 MET A 10 12.654 -4.894 10.469 1.00 0.00 H new ATOM 0 HG2 MET A 10 14.313 -3.151 9.965 1.00 0.00 H new ATOM 0 HG3 MET A 10 13.615 -2.880 8.381 1.00 0.00 H new ATOM 0 HE1 MET A 10 12.777 -0.336 11.743 1.00 0.00 H new ATOM 0 HE2 MET A 10 13.750 -1.813 11.942 1.00 0.00 H new ATOM 0 HE3 MET A 10 14.140 -0.658 10.645 1.00 0.00 H new TER 156 MET A 10