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 19:sc= 0.817 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 4 -1.650 -6.849 0.901 1.00 0.00 N ATOM 2 CA ASP A 4 -2.683 -6.283 -0.005 1.00 0.00 C ATOM 3 C ASP A 4 -2.188 -5.067 -0.859 1.00 0.00 C ATOM 4 O ASP A 4 -1.215 -4.397 -0.500 1.00 0.00 O ATOM 5 CB ASP A 4 -3.911 -5.926 0.874 1.00 0.00 C ATOM 6 CG ASP A 4 -4.593 -7.125 1.536 1.00 0.00 C ATOM 7 OD1 ASP A 4 -3.877 -7.923 2.183 1.00 0.00 O ATOM 8 OD2 ASP A 4 -5.821 -7.283 1.394 1.00 0.00 O ATOM 0 HA ASP A 4 -2.945 -7.028 -0.756 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.595 -5.230 1.651 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.643 -5.404 0.257 1.00 0.00 H new ATOM 15 N CYS A 5 -2.864 -4.781 -1.992 1.00 0.00 N ATOM 16 CA CYS A 5 -2.468 -3.680 -2.913 1.00 0.00 C ATOM 17 C CYS A 5 -3.432 -2.458 -2.840 1.00 0.00 C ATOM 18 O CYS A 5 -4.585 -2.519 -3.280 1.00 0.00 O ATOM 19 CB CYS A 5 -2.293 -4.275 -4.323 1.00 0.00 C ATOM 20 SG CYS A 5 -1.382 -3.157 -5.423 1.00 0.00 S ATOM 0 H CYS A 5 -3.690 -5.296 -2.297 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.512 -3.257 -2.603 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.764 -5.225 -4.253 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.273 -4.487 -4.751 1.00 0.00 H new ATOM 25 N PHE A 6 -2.943 -1.346 -2.269 1.00 0.00 N ATOM 26 CA PHE A 6 -3.696 -0.071 -2.130 1.00 0.00 C ATOM 27 C PHE A 6 -2.740 1.165 -2.311 1.00 0.00 C ATOM 28 O PHE A 6 -1.556 1.019 -2.635 1.00 0.00 O ATOM 29 CB PHE A 6 -4.576 -0.120 -0.839 1.00 0.00 C ATOM 30 CG PHE A 6 -3.906 -0.375 0.529 1.00 0.00 C ATOM 31 CD1 PHE A 6 -3.382 0.686 1.273 1.00 0.00 C ATOM 32 CD2 PHE A 6 -3.890 -1.666 1.074 1.00 0.00 C ATOM 33 CE1 PHE A 6 -2.863 0.466 2.547 1.00 0.00 C ATOM 34 CE2 PHE A 6 -3.387 -1.883 2.355 1.00 0.00 C ATOM 35 CZ PHE A 6 -2.873 -0.817 3.090 1.00 0.00 C ATOM 0 H PHE A 6 -2.000 -1.298 -1.882 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.416 0.063 -2.937 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.108 0.829 -0.770 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.327 -0.897 -0.985 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.379 1.683 0.857 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.270 -2.497 0.498 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.453 1.289 3.113 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.396 -2.877 2.778 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.482 -0.985 4.082 1.00 0.00 H new ATOM 45 N TRP A 7 -3.266 2.401 -2.179 1.00 0.00 N ATOM 46 CA TRP A 7 -2.593 3.653 -2.657 1.00 0.00 C ATOM 47 C TRP A 7 -1.040 3.826 -2.494 1.00 0.00 C ATOM 48 O TRP A 7 -0.407 3.881 -3.556 1.00 0.00 O ATOM 49 CB TRP A 7 -3.460 4.868 -2.213 1.00 0.00 C ATOM 50 CG TRP A 7 -2.896 6.297 -2.371 1.00 0.00 C ATOM 51 CD1 TRP A 7 -2.826 7.253 -1.338 1.00 0.00 C ATOM 52 CD2 TRP A 7 -2.366 6.926 -3.482 1.00 0.00 C ATOM 53 NE1 TRP A 7 -2.302 8.483 -1.785 1.00 0.00 N ATOM 54 CE2 TRP A 7 -2.031 8.257 -3.124 1.00 0.00 C ATOM 55 CE3 TRP A 7 -2.098 6.447 -4.783 1.00 0.00 C ATOM 56 CZ2 TRP A 7 -1.467 9.130 -4.083 1.00 0.00 C ATOM 57 CZ3 TRP A 7 -1.531 7.320 -5.713 1.00 0.00 C ATOM 58 CH2 TRP A 7 -1.227 8.644 -5.372 1.00 0.00 C ATOM 0 H TRP A 7 -4.170 2.572 -1.739 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.567 3.568 -3.743 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.397 4.822 -2.768 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.706 4.728 -1.161 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.138 7.065 -0.321 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.157 9.338 -1.248 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -2.327 5.427 -5.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.227 10.151 -3.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.323 6.968 -6.713 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.800 9.300 -6.116 1.00 0.00 H new HETATM 69 N NMK A 8 -0.386 3.910 -1.295 1.00 0.00 N HETATM 70 CA NMK A 8 1.121 3.852 -1.278 1.00 0.00 C HETATM 71 CB NMK A 8 1.727 5.171 -0.710 1.00 0.00 C HETATM 72 CG NMK A 8 1.338 6.449 -1.494 1.00 0.00 C HETATM 73 CD NMK A 8 2.156 7.692 -1.083 1.00 0.00 C HETATM 74 CE NMK A 8 1.745 9.002 -1.780 1.00 0.00 C HETATM 75 NZ NMK A 8 2.057 8.976 -3.228 1.00 0.00 N HETATM 76 C NMK A 8 1.682 2.521 -0.661 1.00 0.00 C HETATM 77 O NMK A 8 2.625 2.544 0.135 1.00 0.00 O HETATM 78 CN NMK A 8 -1.132 3.957 -0.008 1.00 0.00 C ATOM 94 N TYR A 9 1.099 1.356 -1.026 1.00 0.00 N ATOM 95 CA TYR A 9 1.417 0.052 -0.378 1.00 0.00 C ATOM 96 C TYR A 9 0.953 -1.113 -1.310 1.00 0.00 C ATOM 97 O TYR A 9 -0.252 -1.320 -1.479 1.00 0.00 O ATOM 98 CB TYR A 9 0.747 0.012 1.036 1.00 0.00 C ATOM 99 CG TYR A 9 0.911 -1.298 1.824 1.00 0.00 C ATOM 100 CD1 TYR A 9 -0.032 -2.311 1.647 1.00 0.00 C ATOM 101 CD2 TYR A 9 2.007 -1.520 2.667 1.00 0.00 C ATOM 102 CE1 TYR A 9 0.122 -3.536 2.279 1.00 0.00 C ATOM 103 CE2 TYR A 9 2.159 -2.754 3.303 1.00 0.00 C ATOM 104 CZ TYR A 9 1.222 -3.764 3.095 1.00 0.00 C ATOM 105 OH TYR A 9 1.434 -5.031 3.569 1.00 0.00 O ATOM 0 H TYR A 9 0.403 1.287 -1.768 1.00 0.00 H new ATOM 0 HA TYR A 9 2.491 -0.067 -0.232 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.158 0.826 1.634 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.318 0.210 0.917 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.889 -2.140 1.013 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.734 -0.737 2.825 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.614 -4.313 2.136 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.002 -2.925 3.956 1.00 0.00 H new ATOM 0 HH TYR A 9 0.932 -5.672 3.024 1.00 0.00 H new ATOM 115 N CYS A 10 1.885 -1.923 -1.848 1.00 0.00 N ATOM 116 CA CYS A 10 1.530 -3.207 -2.521 1.00 0.00 C ATOM 117 C CYS A 10 2.406 -4.411 -2.060 1.00 0.00 C ATOM 118 O CYS A 10 3.247 -4.917 -2.810 1.00 0.00 O ATOM 119 CB CYS A 10 1.440 -2.983 -4.049 1.00 0.00 C ATOM 120 SG CYS A 10 -0.050 -2.029 -4.424 1.00 0.00 S ATOM 0 H CYS A 10 2.885 -1.721 -1.835 1.00 0.00 H new ATOM 0 HA CYS A 10 0.537 -3.519 -2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.324 -2.453 -4.404 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.413 -3.941 -4.568 1.00 0.00 H new ATOM 125 N VAL A 11 2.140 -4.899 -0.834 1.00 0.00 N ATOM 126 CA VAL A 11 2.615 -6.224 -0.349 1.00 0.00 C ATOM 127 C VAL A 11 1.453 -6.829 0.491 1.00 0.00 C ATOM 128 O VAL A 11 1.253 -6.479 1.680 1.00 0.00 O ATOM 129 CB VAL A 11 4.020 -6.228 0.358 1.00 0.00 C ATOM 130 CG1 VAL A 11 5.193 -6.078 -0.633 1.00 0.00 C ATOM 131 CG2 VAL A 11 4.223 -5.207 1.500 1.00 0.00 C ATOM 132 OXT VAL A 11 0.665 -7.628 -0.070 1.00 0.00 O ATOM 0 H VAL A 11 1.588 -4.389 -0.144 1.00 0.00 H new ATOM 0 HA VAL A 11 2.837 -6.865 -1.202 1.00 0.00 H new ATOM 0 HB VAL A 11 4.022 -7.217 0.817 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.135 -6.088 -0.085 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.177 -6.905 -1.343 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.096 -5.135 -1.172 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.230 -5.310 1.905 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.089 -4.197 1.113 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.494 -5.393 2.289 1.00 0.00 H new TER 142 VAL A 11