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 -2.382 -7.085 0.812 1.00 0.00 N ATOM 2 CA ASP A 4 -3.444 -6.434 0.016 1.00 0.00 C ATOM 3 C ASP A 4 -2.926 -5.098 -0.604 1.00 0.00 C ATOM 4 O ASP A 4 -2.441 -4.220 0.119 1.00 0.00 O ATOM 5 CB ASP A 4 -4.686 -6.242 0.922 1.00 0.00 C ATOM 6 CG ASP A 4 -5.319 -7.546 1.414 1.00 0.00 C ATOM 7 OD1 ASP A 4 -4.575 -8.384 1.973 1.00 0.00 O ATOM 8 OD2 ASP A 4 -6.534 -7.742 1.224 1.00 0.00 O ATOM 0 HA ASP A 4 -3.733 -7.061 -0.828 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.401 -5.642 1.786 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.436 -5.673 0.373 1.00 0.00 H new ATOM 15 N CYS A 5 -3.010 -4.950 -1.940 1.00 0.00 N ATOM 16 CA CYS A 5 -2.404 -3.797 -2.654 1.00 0.00 C ATOM 17 C CYS A 5 -3.324 -2.535 -2.704 1.00 0.00 C ATOM 18 O CYS A 5 -4.412 -2.557 -3.285 1.00 0.00 O ATOM 19 CB CYS A 5 -1.965 -4.298 -4.049 1.00 0.00 C ATOM 20 SG CYS A 5 -1.287 -2.967 -5.078 1.00 0.00 S ATOM 0 H CYS A 5 -3.490 -5.611 -2.551 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.535 -3.440 -2.101 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.216 -5.081 -3.932 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.819 -4.747 -4.556 1.00 0.00 H new ATOM 25 N PHE A 6 -2.860 -1.427 -2.100 1.00 0.00 N ATOM 26 CA PHE A 6 -3.568 -0.118 -2.099 1.00 0.00 C ATOM 27 C PHE A 6 -2.572 1.067 -2.376 1.00 0.00 C ATOM 28 O PHE A 6 -1.370 0.870 -2.585 1.00 0.00 O ATOM 29 CB PHE A 6 -4.466 -0.011 -0.823 1.00 0.00 C ATOM 30 CG PHE A 6 -3.788 0.040 0.563 1.00 0.00 C ATOM 31 CD1 PHE A 6 -3.550 1.264 1.193 1.00 0.00 C ATOM 32 CD2 PHE A 6 -3.460 -1.147 1.230 1.00 0.00 C ATOM 33 CE1 PHE A 6 -2.972 1.304 2.461 1.00 0.00 C ATOM 34 CE2 PHE A 6 -2.892 -1.107 2.500 1.00 0.00 C ATOM 35 CZ PHE A 6 -2.645 0.119 3.114 1.00 0.00 C ATOM 0 H PHE A 6 -1.976 -1.406 -1.592 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.266 -0.043 -2.933 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.077 0.886 -0.924 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.146 -0.863 -0.826 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.815 2.185 0.695 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.649 -2.099 0.756 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.778 2.254 2.937 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.643 -2.026 3.009 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.199 0.150 4.097 1.00 0.00 H new ATOM 45 N TRP A 7 -3.084 2.312 -2.441 1.00 0.00 N ATOM 46 CA TRP A 7 -2.348 3.483 -3.013 1.00 0.00 C ATOM 47 C TRP A 7 -0.835 3.724 -2.660 1.00 0.00 C ATOM 48 O TRP A 7 -0.070 3.783 -3.634 1.00 0.00 O ATOM 49 CB TRP A 7 -3.261 4.735 -2.876 1.00 0.00 C ATOM 50 CG TRP A 7 -2.674 6.108 -3.263 1.00 0.00 C ATOM 51 CD1 TRP A 7 -2.576 7.229 -2.412 1.00 0.00 C ATOM 52 CD2 TRP A 7 -2.108 6.508 -4.457 1.00 0.00 C ATOM 53 NE1 TRP A 7 -1.988 8.334 -3.064 1.00 0.00 N ATOM 54 CE2 TRP A 7 -1.718 7.863 -4.337 1.00 0.00 C ATOM 55 CE3 TRP A 7 -1.836 5.785 -5.639 1.00 0.00 C ATOM 56 CZ2 TRP A 7 -1.093 8.521 -5.424 1.00 0.00 C ATOM 57 CZ3 TRP A 7 -1.228 6.450 -6.706 1.00 0.00 C ATOM 58 CH2 TRP A 7 -0.867 7.801 -6.601 1.00 0.00 C ATOM 0 H TRP A 7 -4.017 2.546 -2.102 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.173 3.219 -4.056 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.149 4.568 -3.485 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.592 4.794 -1.839 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.911 7.240 -1.385 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.805 9.263 -2.685 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -2.093 4.739 -5.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.797 9.557 -5.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.033 5.916 -7.625 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.406 8.294 -7.444 1.00 0.00 H new HETATM 69 N NMK A 8 -0.345 3.887 -1.397 1.00 0.00 N HETATM 70 CA NMK A 8 1.143 3.798 -1.165 1.00 0.00 C HETATM 71 CB NMK A 8 1.688 5.136 -0.574 1.00 0.00 C HETATM 72 CG NMK A 8 1.580 6.372 -1.501 1.00 0.00 C HETATM 73 CD NMK A 8 2.668 6.435 -2.605 1.00 0.00 C HETATM 74 CE NMK A 8 2.167 6.899 -3.985 1.00 0.00 C HETATM 75 NZ NMK A 8 1.555 5.776 -4.730 1.00 0.00 N HETATM 76 C NMK A 8 1.593 2.492 -0.415 1.00 0.00 C HETATM 77 O NMK A 8 2.504 2.530 0.418 1.00 0.00 O HETATM 78 CN NMK A 8 -1.262 4.042 -0.235 1.00 0.00 C ATOM 94 N TYR A 9 0.990 1.323 -0.736 1.00 0.00 N ATOM 95 CA TYR A 9 1.335 0.025 -0.093 1.00 0.00 C ATOM 96 C TYR A 9 0.878 -1.130 -1.036 1.00 0.00 C ATOM 97 O TYR A 9 -0.267 -1.585 -0.943 1.00 0.00 O ATOM 98 CB TYR A 9 0.686 -0.043 1.324 1.00 0.00 C ATOM 99 CG TYR A 9 1.130 -1.227 2.200 1.00 0.00 C ATOM 100 CD1 TYR A 9 0.420 -2.433 2.183 1.00 0.00 C ATOM 101 CD2 TYR A 9 2.244 -1.100 3.035 1.00 0.00 C ATOM 102 CE1 TYR A 9 0.813 -3.491 2.999 1.00 0.00 C ATOM 103 CE2 TYR A 9 2.638 -2.162 3.848 1.00 0.00 C ATOM 104 CZ TYR A 9 1.920 -3.355 3.830 1.00 0.00 C ATOM 105 OH TYR A 9 2.308 -4.402 4.622 1.00 0.00 O ATOM 0 H TYR A 9 0.257 1.249 -1.441 1.00 0.00 H new ATOM 0 HA TYR A 9 2.410 -0.075 0.054 1.00 0.00 H new ATOM 0 HB2 TYR A 9 0.913 0.883 1.853 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.397 -0.086 1.207 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.436 -2.544 1.534 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.802 -0.175 3.050 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.258 -4.417 2.987 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.499 -2.059 4.491 1.00 0.00 H new ATOM 0 HH TYR A 9 3.099 -4.144 5.141 1.00 0.00 H new ATOM 115 N CYS A 10 1.752 -1.610 -1.943 1.00 0.00 N ATOM 116 CA CYS A 10 1.381 -2.698 -2.892 1.00 0.00 C ATOM 117 C CYS A 10 1.942 -4.102 -2.499 1.00 0.00 C ATOM 118 O CYS A 10 2.824 -4.653 -3.165 1.00 0.00 O ATOM 119 CB CYS A 10 1.674 -2.240 -4.332 1.00 0.00 C ATOM 120 SG CYS A 10 0.673 -3.233 -5.464 1.00 0.00 S ATOM 0 H CYS A 10 2.709 -1.272 -2.044 1.00 0.00 H new ATOM 0 HA CYS A 10 0.307 -2.871 -2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.440 -1.182 -4.448 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.733 -2.359 -4.559 1.00 0.00 H new ATOM 125 N VAL A 11 1.392 -4.689 -1.420 1.00 0.00 N ATOM 126 CA VAL A 11 1.733 -6.064 -0.961 1.00 0.00 C ATOM 127 C VAL A 11 0.520 -6.594 -0.144 1.00 0.00 C ATOM 128 O VAL A 11 0.225 -6.084 0.962 1.00 0.00 O ATOM 129 CB VAL A 11 3.139 -6.160 -0.262 1.00 0.00 C ATOM 130 CG1 VAL A 11 3.306 -5.338 1.036 1.00 0.00 C ATOM 131 CG2 VAL A 11 3.563 -7.619 0.010 1.00 0.00 C ATOM 132 OXT VAL A 11 -0.188 -7.511 -0.623 1.00 0.00 O ATOM 0 H VAL A 11 0.695 -4.228 -0.835 1.00 0.00 H new ATOM 0 HA VAL A 11 1.880 -6.733 -1.809 1.00 0.00 H new ATOM 0 HB VAL A 11 3.799 -5.705 -1.000 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.312 -5.480 1.430 1.00 0.00 H new ATOM 0 HG12 VAL A 11 3.146 -4.281 0.821 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.577 -5.672 1.774 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.540 -7.630 0.493 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.830 -8.095 0.662 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.618 -8.164 -0.933 1.00 0.00 H new TER 142 VAL A 11