USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 66 hydrogens (15 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 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 4 -3.461 -7.589 -2.114 1.00 0.00 N ATOM 2 CA ASP A 4 -3.414 -7.105 -3.515 1.00 0.00 C ATOM 3 C ASP A 4 -2.549 -5.811 -3.602 1.00 0.00 C ATOM 4 O ASP A 4 -1.319 -5.909 -3.576 1.00 0.00 O ATOM 5 CB ASP A 4 -4.868 -7.070 -4.064 1.00 0.00 C ATOM 6 CG ASP A 4 -5.560 -8.433 -4.131 1.00 0.00 C ATOM 7 OD1 ASP A 4 -6.081 -8.800 -5.201 1.00 0.00 O ATOM 8 OD2 ASP A 4 -5.562 -9.141 -3.097 1.00 0.00 O ATOM 0 HA ASP A 4 -2.890 -7.775 -4.197 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.463 -6.406 -3.436 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.854 -6.636 -5.064 1.00 0.00 H new ATOM 15 N CYS A 5 -3.153 -4.611 -3.668 1.00 0.00 N ATOM 16 CA CYS A 5 -2.422 -3.338 -3.456 1.00 0.00 C ATOM 17 C CYS A 5 -3.296 -2.229 -2.793 1.00 0.00 C ATOM 18 O CYS A 5 -4.415 -1.946 -3.233 1.00 0.00 O ATOM 19 CB CYS A 5 -1.781 -2.873 -4.781 1.00 0.00 C ATOM 20 SG CYS A 5 -0.504 -1.637 -4.441 1.00 0.00 S ATOM 0 H CYS A 5 -4.146 -4.491 -3.866 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.626 -3.530 -2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.346 -3.725 -5.304 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.543 -2.452 -5.436 1.00 0.00 H new ATOM 25 N PHE A 6 -2.752 -1.570 -1.753 1.00 0.00 N ATOM 26 CA PHE A 6 -3.311 -0.313 -1.196 1.00 0.00 C ATOM 27 C PHE A 6 -2.581 0.916 -1.843 1.00 0.00 C ATOM 28 O PHE A 6 -1.435 0.810 -2.299 1.00 0.00 O ATOM 29 CB PHE A 6 -3.153 -0.434 0.349 1.00 0.00 C ATOM 30 CG PHE A 6 -3.696 0.730 1.194 1.00 0.00 C ATOM 31 CD1 PHE A 6 -5.069 0.988 1.255 1.00 0.00 C ATOM 32 CD2 PHE A 6 -2.814 1.545 1.911 1.00 0.00 C ATOM 33 CE1 PHE A 6 -5.552 2.057 2.004 1.00 0.00 C ATOM 34 CE2 PHE A 6 -3.297 2.614 2.663 1.00 0.00 C ATOM 35 CZ PHE A 6 -4.665 2.871 2.707 1.00 0.00 C ATOM 0 H PHE A 6 -1.912 -1.890 -1.271 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.365 -0.155 -1.424 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.651 -1.349 0.671 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.093 -0.552 0.574 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.759 0.354 0.718 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.753 1.345 1.882 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.613 2.256 2.041 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.611 3.243 3.211 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.039 3.702 3.286 1.00 0.00 H new ATOM 45 N TRP A 7 -3.250 2.085 -1.883 1.00 0.00 N ATOM 46 CA TRP A 7 -2.771 3.308 -2.605 1.00 0.00 C ATOM 47 C TRP A 7 -1.231 3.611 -2.679 1.00 0.00 C ATOM 48 O TRP A 7 -0.743 3.558 -3.815 1.00 0.00 O ATOM 49 CB TRP A 7 -3.682 4.501 -2.188 1.00 0.00 C ATOM 50 CG TRP A 7 -3.253 5.940 -2.550 1.00 0.00 C ATOM 51 CD1 TRP A 7 -3.097 6.992 -1.625 1.00 0.00 C ATOM 52 CD2 TRP A 7 -2.861 6.469 -3.767 1.00 0.00 C ATOM 53 NE1 TRP A 7 -2.642 8.177 -2.236 1.00 0.00 N ATOM 54 CE2 TRP A 7 -2.500 7.826 -3.567 1.00 0.00 C ATOM 55 CE3 TRP A 7 -2.700 5.866 -5.035 1.00 0.00 C ATOM 56 CZ2 TRP A 7 -1.996 8.592 -4.645 1.00 0.00 C ATOM 57 CZ3 TRP A 7 -2.205 6.638 -6.086 1.00 0.00 C ATOM 58 CH2 TRP A 7 -1.863 7.984 -5.895 1.00 0.00 C ATOM 0 H TRP A 7 -4.146 2.221 -1.415 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.886 3.092 -3.667 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.665 4.332 -2.627 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.804 4.458 -1.106 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.303 6.900 -0.569 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.460 9.081 -1.800 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -2.955 4.828 -5.187 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.720 9.626 -4.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -2.083 6.192 -7.062 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.490 8.560 -6.729 1.00 0.00 H new HETATM 69 N NMK A 8 -0.440 3.890 -1.597 1.00 0.00 N HETATM 70 CA NMK A 8 1.055 3.903 -1.772 1.00 0.00 C HETATM 71 CB NMK A 8 1.636 5.317 -1.454 1.00 0.00 C HETATM 72 CG NMK A 8 1.082 6.466 -2.337 1.00 0.00 C HETATM 73 CD NMK A 8 1.834 7.815 -2.267 1.00 0.00 C HETATM 74 CE NMK A 8 1.684 8.630 -0.968 1.00 0.00 C HETATM 75 NZ NMK A 8 2.617 8.161 0.081 1.00 0.00 N HETATM 76 C NMK A 8 1.785 2.698 -1.075 1.00 0.00 C HETATM 77 O NMK A 8 2.874 2.876 -0.518 1.00 0.00 O HETATM 78 CN NMK A 8 -1.023 4.079 -0.240 1.00 0.00 C ATOM 94 N TYR A 9 1.210 1.470 -1.108 1.00 0.00 N ATOM 95 CA TYR A 9 1.807 0.278 -0.436 1.00 0.00 C ATOM 96 C TYR A 9 1.165 -1.028 -1.004 1.00 0.00 C ATOM 97 O TYR A 9 -0.010 -1.308 -0.746 1.00 0.00 O ATOM 98 CB TYR A 9 1.638 0.384 1.113 1.00 0.00 C ATOM 99 CG TYR A 9 2.465 -0.629 1.920 1.00 0.00 C ATOM 100 CD1 TYR A 9 3.812 -0.374 2.200 1.00 0.00 C ATOM 101 CD2 TYR A 9 1.884 -1.819 2.370 1.00 0.00 C ATOM 102 CE1 TYR A 9 4.567 -1.300 2.916 1.00 0.00 C ATOM 103 CE2 TYR A 9 2.642 -2.743 3.087 1.00 0.00 C ATOM 104 CZ TYR A 9 3.983 -2.483 3.358 1.00 0.00 C ATOM 105 OH TYR A 9 4.733 -3.391 4.055 1.00 0.00 O ATOM 0 H TYR A 9 0.334 1.275 -1.592 1.00 0.00 H new ATOM 0 HA TYR A 9 2.877 0.243 -0.643 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.915 1.390 1.427 1.00 0.00 H new ATOM 0 HB3 TYR A 9 0.585 0.251 1.360 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.268 0.544 1.860 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.844 -2.023 2.161 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.607 -1.100 3.128 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.189 -3.661 3.432 1.00 0.00 H new ATOM 0 HH TYR A 9 4.176 -4.162 4.292 1.00 0.00 H new ATOM 115 N CYS A 10 1.929 -1.854 -1.744 1.00 0.00 N ATOM 116 CA CYS A 10 1.407 -3.139 -2.278 1.00 0.00 C ATOM 117 C CYS A 10 1.512 -4.332 -1.272 1.00 0.00 C ATOM 118 O CYS A 10 2.598 -4.854 -1.002 1.00 0.00 O ATOM 119 CB CYS A 10 2.026 -3.416 -3.661 1.00 0.00 C ATOM 120 SG CYS A 10 1.325 -2.329 -4.936 1.00 0.00 S ATOM 0 H CYS A 10 2.901 -1.663 -1.987 1.00 0.00 H new ATOM 0 HA CYS A 10 0.331 -3.037 -2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.105 -3.272 -3.613 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.855 -4.457 -3.935 1.00 0.00 H new ATOM 125 N VAL A 11 0.353 -4.758 -0.737 1.00 0.00 N ATOM 126 CA VAL A 11 0.213 -5.985 0.092 1.00 0.00 C ATOM 127 C VAL A 11 -1.157 -6.635 -0.269 1.00 0.00 C ATOM 128 O VAL A 11 -2.230 -5.997 -0.122 1.00 0.00 O ATOM 129 CB VAL A 11 0.458 -5.693 1.615 1.00 0.00 C ATOM 130 CG1 VAL A 11 -0.581 -4.774 2.302 1.00 0.00 C ATOM 131 CG2 VAL A 11 0.602 -6.987 2.444 1.00 0.00 C ATOM 132 OXT VAL A 11 -1.174 -7.788 -0.761 1.00 0.00 O ATOM 0 H VAL A 11 -0.527 -4.259 -0.866 1.00 0.00 H new ATOM 0 HA VAL A 11 0.989 -6.718 -0.131 1.00 0.00 H new ATOM 0 HB VAL A 11 1.398 -5.141 1.601 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.313 -4.641 3.350 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.594 -3.804 1.805 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.569 -5.229 2.235 1.00 0.00 H new ATOM 0 HG21 VAL A 11 0.770 -6.732 3.490 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -0.309 -7.579 2.356 1.00 0.00 H new ATOM 0 HG23 VAL A 11 1.447 -7.566 2.071 1.00 0.00 H new TER 142 VAL A 11