USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 57 hydrogens (11 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 NoAdj-H: A 4 DLE H2 : A 4 DLE N : A 3 VAL C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -126:sc= 0.0356 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.264 0.551 -0.185 1.00 4.44 N ATOM 2 CA GLY A 1 2.108 -0.070 -1.189 1.00 33.11 C ATOM 3 C GLY A 1 3.575 0.260 -0.999 1.00 31.12 C ATOM 4 O GLY A 1 4.013 0.560 0.112 1.00 33.44 O ATOM 0 H1 GLY A 1 0.681 -0.176 0.276 1.00 4.44 H new ATOM 0 H2 GLY A 1 1.859 1.020 0.527 1.00 4.44 H new ATOM 0 H3 GLY A 1 0.646 1.255 -0.638 1.00 4.44 H new ATOM 0 HA2 GLY A 1 1.975 -1.151 -1.153 1.00 33.11 H new ATOM 0 HA3 GLY A 1 1.791 0.258 -2.179 1.00 33.11 H new ATOM 8 N CYS A 2 4.338 0.203 -2.085 1.00 50.52 N ATOM 9 CA CYS A 2 5.765 0.496 -2.034 1.00 2.41 C ATOM 10 C CYS A 2 6.106 1.697 -2.912 1.00 60.34 C ATOM 11 O CYS A 2 6.544 1.541 -4.052 1.00 42.23 O ATOM 12 CB CYS A 2 6.574 -0.723 -2.481 1.00 52.13 C ATOM 13 SG CYS A 2 6.979 -1.881 -1.135 1.00 31.21 S ATOM 0 H CYS A 2 3.991 -0.044 -3.012 1.00 50.52 H new ATOM 0 HA CYS A 2 6.024 0.737 -1.003 1.00 2.41 H new ATOM 0 HB2 CYS A 2 6.013 -1.257 -3.248 1.00 52.13 H new ATOM 0 HB3 CYS A 2 7.500 -0.381 -2.943 1.00 52.13 H new ATOM 18 N VAL A 3 5.902 2.895 -2.373 1.00 72.44 N ATOM 19 CA VAL A 3 6.188 4.122 -3.107 1.00 24.24 C ATOM 20 C VAL A 3 7.644 4.165 -3.558 1.00 71.01 C ATOM 21 O VAL A 3 8.538 4.141 -2.713 1.00 73.34 O ATOM 22 CB VAL A 3 5.890 5.368 -2.253 1.00 1.53 C ATOM 23 CG1 VAL A 3 4.389 5.566 -2.102 1.00 24.23 C ATOM 24 CG2 VAL A 3 6.561 5.255 -0.892 1.00 72.31 C ATOM 0 H VAL A 3 5.540 3.042 -1.431 1.00 72.44 H new ATOM 0 HA VAL A 3 5.539 4.127 -3.983 1.00 24.24 H new ATOM 0 HB VAL A 3 6.298 6.241 -2.762 1.00 1.53 H new ATOM 0 HG11 VAL A 3 4.198 6.451 -1.495 1.00 24.23 H new ATOM 0 HG12 VAL A 3 3.938 5.696 -3.086 1.00 24.23 H new ATOM 0 HG13 VAL A 3 3.954 4.693 -1.616 1.00 24.23 H new ATOM 0 HG21 VAL A 3 6.339 6.144 -0.302 1.00 72.31 H new ATOM 0 HG22 VAL A 3 6.186 4.373 -0.373 1.00 72.31 H new ATOM 0 HG23 VAL A 3 7.639 5.167 -1.024 1.00 72.31 H new HETATM 34 N DLE A 4 7.849 4.228 -4.866 1.00 34.23 N HETATM 35 CA DLE A 4 9.195 4.274 -5.411 1.00 55.11 C HETATM 36 CB DLE A 4 9.302 5.362 -6.482 1.00 34.32 C HETATM 37 CG DLE A 4 9.165 6.804 -5.989 1.00 74.22 C HETATM 38 CD1 DLE A 4 7.943 7.482 -6.612 1.00 43.44 C HETATM 39 CD2 DLE A 4 10.450 7.594 -6.241 1.00 64.15 C HETATM 40 C DLE A 4 9.587 2.881 -5.908 1.00 0.31 C HETATM 41 O DLE A 4 10.264 2.717 -6.923 1.00 4.20 O HETATM 0 HD23 DLE A 4 11.277 7.121 -5.712 1.00 64.15 H new HETATM 0 HD22 DLE A 4 10.664 7.609 -7.310 1.00 64.15 H new HETATM 0 HD21 DLE A 4 10.326 8.615 -5.881 1.00 64.15 H new HETATM 0 HD13 DLE A 4 8.046 7.492 -7.697 1.00 43.44 H new HETATM 0 HD12 DLE A 4 7.043 6.932 -6.338 1.00 43.44 H new HETATM 0 HD11 DLE A 4 7.868 8.506 -6.245 1.00 43.44 H new HETATM 0 HG DLE A 4 9.007 6.783 -4.911 1.00 74.22 H new HETATM 0 HB3 DLE A 4 10.266 5.260 -6.981 1.00 34.32 H new HETATM 0 HB2 DLE A 4 8.533 5.181 -7.233 1.00 34.32 H new HETATM 0 HA DLE A 4 9.911 4.550 -4.637 1.00 55.11 H new HETATM 0 H DLE A 4 7.137 4.872 -5.211 1.00 34.23 H new ATOM 53 N TYR A 5 9.143 1.874 -5.164 1.00 40.22 N ATOM 54 CA TYR A 5 9.435 0.487 -5.504 1.00 74.41 C ATOM 55 C TYR A 5 8.166 -0.249 -5.927 1.00 5.23 C ATOM 56 O TYR A 5 7.569 -1.002 -5.158 1.00 24.43 O ATOM 57 CB TYR A 5 10.079 -0.227 -4.315 1.00 20.24 C ATOM 58 CG TYR A 5 10.919 0.681 -3.446 1.00 4.40 C ATOM 59 CD1 TYR A 5 12.246 0.945 -3.763 1.00 4.13 C ATOM 60 CD2 TYR A 5 10.387 1.275 -2.308 1.00 40.44 C ATOM 61 CE1 TYR A 5 13.018 1.774 -2.972 1.00 4.12 C ATOM 62 CE2 TYR A 5 11.151 2.107 -1.513 1.00 21.34 C ATOM 63 CZ TYR A 5 12.466 2.353 -1.848 1.00 61.22 C ATOM 64 OH TYR A 5 13.231 3.179 -1.057 1.00 51.22 O ATOM 0 H TYR A 5 8.580 1.992 -4.322 1.00 40.22 H new ATOM 0 HA TYR A 5 10.132 0.484 -6.342 1.00 74.41 H new ATOM 0 HB2 TYR A 5 9.296 -0.677 -3.705 1.00 20.24 H new ATOM 0 HB3 TYR A 5 10.703 -1.041 -4.685 1.00 20.24 H new ATOM 0 HD1 TYR A 5 12.681 0.494 -4.643 1.00 4.13 H new ATOM 0 HD2 TYR A 5 9.358 1.083 -2.041 1.00 40.44 H new ATOM 0 HE1 TYR A 5 14.048 1.968 -3.232 1.00 4.12 H new ATOM 0 HE2 TYR A 5 10.721 2.563 -0.633 1.00 21.34 H new ATOM 0 HH TYR A 5 12.692 3.505 -0.307 1.00 51.22 H new ATOM 74 N PRO A 6 7.745 -0.026 -7.180 1.00 54.03 N ATOM 75 CA PRO A 6 6.544 -0.658 -7.736 1.00 24.33 C ATOM 76 C PRO A 6 6.729 -2.155 -7.959 1.00 74.45 C ATOM 77 O PRO A 6 5.783 -2.861 -8.312 1.00 2.40 O ATOM 78 CB PRO A 6 6.350 0.062 -9.072 1.00 41.22 C ATOM 79 CG PRO A 6 7.711 0.541 -9.446 1.00 35.41 C ATOM 80 CD PRO A 6 8.407 0.860 -8.152 1.00 40.11 C ATOM 0 HA PRO A 6 5.690 -0.574 -7.064 1.00 24.33 H new ATOM 0 HB2 PRO A 6 5.945 -0.610 -9.829 1.00 41.22 H new ATOM 0 HB3 PRO A 6 5.651 0.892 -8.976 1.00 41.22 H new ATOM 0 HG2 PRO A 6 8.254 -0.222 -10.003 1.00 35.41 H new ATOM 0 HG3 PRO A 6 7.653 1.422 -10.085 1.00 35.41 H new ATOM 0 HD2 PRO A 6 9.477 0.662 -8.212 1.00 40.11 H new ATOM 0 HD3 PRO A 6 8.292 1.910 -7.882 1.00 40.11 H new ATOM 88 N TRP A 7 7.950 -2.634 -7.752 1.00 40.41 N ATOM 89 CA TRP A 7 8.257 -4.048 -7.931 1.00 63.21 C ATOM 90 C TRP A 7 8.172 -4.796 -6.605 1.00 53.20 C ATOM 91 O TRP A 7 8.886 -5.775 -6.386 1.00 12.34 O ATOM 92 CB TRP A 7 9.652 -4.216 -8.536 1.00 2.40 C ATOM 93 CG TRP A 7 10.731 -3.556 -7.732 1.00 24.32 C ATOM 94 CD1 TRP A 7 11.336 -4.050 -6.611 1.00 15.53 C ATOM 95 CD2 TRP A 7 11.333 -2.282 -7.986 1.00 55.02 C ATOM 96 NE1 TRP A 7 12.276 -3.159 -6.153 1.00 0.52 N ATOM 97 CE2 TRP A 7 12.294 -2.067 -6.980 1.00 2.44 C ATOM 98 CE3 TRP A 7 11.154 -1.303 -8.967 1.00 53.01 C ATOM 99 CZ2 TRP A 7 13.071 -0.912 -6.928 1.00 21.45 C ATOM 100 CZ3 TRP A 7 11.925 -0.158 -8.914 1.00 4.11 C ATOM 101 CH2 TRP A 7 12.875 0.029 -7.901 1.00 11.54 C ATOM 0 H TRP A 7 8.744 -2.064 -7.460 1.00 40.41 H new ATOM 0 HA TRP A 7 7.519 -4.470 -8.613 1.00 63.21 H new ATOM 0 HB2 TRP A 7 9.875 -5.279 -8.627 1.00 2.40 H new ATOM 0 HB3 TRP A 7 9.655 -3.802 -9.544 1.00 2.40 H new ATOM 0 HD1 TRP A 7 11.109 -5.001 -6.152 1.00 15.53 H new ATOM 0 HE1 TRP A 7 12.865 -3.289 -5.331 1.00 0.52 H new ATOM 0 HE3 TRP A 7 10.426 -1.439 -9.753 1.00 53.01 H new ATOM 0 HZ2 TRP A 7 13.802 -0.765 -6.147 1.00 21.45 H new ATOM 0 HZ3 TRP A 7 11.793 0.606 -9.666 1.00 4.11 H new ATOM 0 HH2 TRP A 7 13.464 0.934 -7.888 1.00 11.54 H new ATOM 112 N CYS A 8 7.294 -4.329 -5.723 1.00 72.43 N ATOM 113 CA CYS A 8 7.115 -4.954 -4.418 1.00 52.31 C ATOM 114 C CYS A 8 6.074 -6.068 -4.486 1.00 41.32 C ATOM 115 O CYS A 8 6.106 -6.906 -5.387 1.00 65.11 O ATOM 116 CB CYS A 8 6.693 -3.909 -3.383 1.00 55.13 C ATOM 117 SG CYS A 8 8.085 -3.098 -2.534 1.00 45.15 S ATOM 0 H CYS A 8 6.696 -3.520 -5.889 1.00 72.43 H new ATOM 0 HA CYS A 8 8.068 -5.390 -4.118 1.00 52.31 H new ATOM 0 HB2 CYS A 8 6.089 -3.148 -3.877 1.00 55.13 H new ATOM 0 HB3 CYS A 8 6.056 -4.387 -2.639 1.00 55.13 H new TER 122 CYS A 8