USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.460 1.875 -0.805 1.00 30.24 N ATOM 2 CA GLY A 1 0.551 0.596 -1.484 1.00 31.53 C ATOM 3 C GLY A 1 0.191 0.692 -2.953 1.00 44.30 C ATOM 4 O GLY A 1 -0.925 1.077 -3.303 1.00 2.02 O ATOM 0 H1 GLY A 1 0.716 1.756 0.196 1.00 30.24 H new ATOM 0 H2 GLY A 1 1.112 2.552 -1.251 1.00 30.24 H new ATOM 0 H3 GLY A 1 -0.513 2.236 -0.873 1.00 30.24 H new ATOM 0 HA2 GLY A 1 1.565 0.208 -1.386 1.00 31.53 H new ATOM 0 HA3 GLY A 1 -0.112 -0.119 -0.997 1.00 31.53 H new ATOM 8 N CYS A 2 1.139 0.344 -3.817 1.00 3.04 N ATOM 9 CA CYS A 2 0.919 0.395 -5.257 1.00 13.12 C ATOM 10 C CYS A 2 0.821 -1.011 -5.842 1.00 54.33 C ATOM 11 O CYS A 2 1.834 -1.669 -6.078 1.00 31.01 O ATOM 12 CB CYS A 2 2.050 1.166 -5.940 1.00 52.21 C ATOM 13 SG CYS A 2 2.462 2.748 -5.137 1.00 1.51 S ATOM 0 H CYS A 2 2.068 0.023 -3.544 1.00 3.04 H new ATOM 0 HA CYS A 2 -0.024 0.911 -5.437 1.00 13.12 H new ATOM 0 HB2 CYS A 2 2.941 0.539 -5.962 1.00 52.21 H new ATOM 0 HB3 CYS A 2 1.770 1.359 -6.976 1.00 52.21 H new ATOM 18 N VAL A 3 -0.407 -1.464 -6.075 1.00 60.41 N ATOM 19 CA VAL A 3 -0.638 -2.791 -6.634 1.00 54.12 C ATOM 20 C VAL A 3 0.077 -2.957 -7.970 1.00 41.32 C ATOM 21 O VAL A 3 -0.210 -2.209 -8.904 1.00 61.41 O ATOM 22 CB VAL A 3 -2.142 -3.062 -6.832 1.00 64.03 C ATOM 23 CG1 VAL A 3 -2.817 -3.330 -5.496 1.00 3.01 C ATOM 24 CG2 VAL A 3 -2.803 -1.894 -7.549 1.00 33.44 C ATOM 0 H VAL A 3 -1.256 -0.932 -5.886 1.00 60.41 H new ATOM 0 HA VAL A 3 -0.237 -3.510 -5.919 1.00 54.12 H new ATOM 0 HB VAL A 3 -2.255 -3.951 -7.453 1.00 64.03 H new ATOM 0 HG11 VAL A 3 -3.878 -3.519 -5.656 1.00 3.01 H new ATOM 0 HG12 VAL A 3 -2.360 -4.201 -5.026 1.00 3.01 H new ATOM 0 HG13 VAL A 3 -2.697 -2.462 -4.847 1.00 3.01 H new ATOM 0 HG21 VAL A 3 -3.865 -2.102 -7.681 1.00 33.44 H new ATOM 0 HG22 VAL A 3 -2.681 -0.987 -6.956 1.00 33.44 H new ATOM 0 HG23 VAL A 3 -2.337 -1.755 -8.524 1.00 33.44 H new HETATM 34 N DLE A 4 0.983 -3.922 -8.032 1.00 52.23 N HETATM 35 CA DLE A 4 1.727 -4.172 -9.255 1.00 31.21 C HETATM 36 CB DLE A 4 1.746 -5.669 -9.574 1.00 15.52 C HETATM 37 CG DLE A 4 0.977 -6.097 -10.825 1.00 61.24 C HETATM 38 CD1 DLE A 4 -0.326 -6.808 -10.453 1.00 3.55 C HETATM 39 CD2 DLE A 4 1.855 -6.953 -11.741 1.00 55.24 C HETATM 40 C DLE A 4 3.120 -3.552 -9.135 1.00 42.41 C HETATM 41 O DLE A 4 4.105 -4.046 -9.685 1.00 34.21 O HETATM 0 HD23 DLE A 4 2.729 -6.379 -12.047 1.00 55.24 H new HETATM 0 HD22 DLE A 4 2.177 -7.846 -11.206 1.00 55.24 H new HETATM 0 HD21 DLE A 4 1.285 -7.244 -12.623 1.00 55.24 H new HETATM 0 HD13 DLE A 4 -0.100 -7.695 -9.862 1.00 3.55 H new HETATM 0 HD12 DLE A 4 -0.955 -6.134 -9.871 1.00 3.55 H new HETATM 0 HD11 DLE A 4 -0.853 -7.101 -11.361 1.00 3.55 H new HETATM 0 HG DLE A 4 0.706 -5.200 -11.382 1.00 61.24 H new HETATM 0 HB3 DLE A 4 2.784 -5.984 -9.684 1.00 15.52 H new HETATM 0 HB2 DLE A 4 1.338 -6.208 -8.719 1.00 15.52 H new HETATM 0 HA DLE A 4 1.237 -3.694 -10.103 1.00 31.21 H new HETATM 0 H DLE A 4 0.565 -4.700 -7.522 1.00 52.23 H new ATOM 53 N TYR A 5 3.182 -2.448 -8.398 1.00 73.21 N ATOM 54 CA TYR A 5 4.438 -1.737 -8.190 1.00 74.20 C ATOM 55 C TYR A 5 4.876 -1.822 -6.731 1.00 43.23 C ATOM 56 O TYR A 5 4.744 -0.871 -5.960 1.00 74.31 O ATOM 57 CB TYR A 5 4.294 -0.272 -8.607 1.00 33.52 C ATOM 58 CG TYR A 5 3.543 -0.083 -9.906 1.00 31.44 C ATOM 59 CD1 TYR A 5 3.752 -0.936 -10.982 1.00 73.33 C ATOM 60 CD2 TYR A 5 2.624 0.948 -10.055 1.00 72.14 C ATOM 61 CE1 TYR A 5 3.069 -0.767 -12.171 1.00 15.42 C ATOM 62 CE2 TYR A 5 1.935 1.124 -11.240 1.00 11.21 C ATOM 63 CZ TYR A 5 2.161 0.265 -12.295 1.00 21.23 C ATOM 64 OH TYR A 5 1.477 0.436 -13.477 1.00 5.34 O ATOM 0 H TYR A 5 2.377 -2.026 -7.935 1.00 73.21 H new ATOM 0 HA TYR A 5 5.201 -2.210 -8.808 1.00 74.20 H new ATOM 0 HB2 TYR A 5 3.778 0.273 -7.816 1.00 33.52 H new ATOM 0 HB3 TYR A 5 5.286 0.169 -8.703 1.00 33.52 H new ATOM 0 HD1 TYR A 5 4.461 -1.745 -10.888 1.00 73.33 H new ATOM 0 HD2 TYR A 5 2.445 1.623 -9.231 1.00 72.14 H new ATOM 0 HE1 TYR A 5 3.245 -1.438 -12.998 1.00 15.42 H new ATOM 0 HE2 TYR A 5 1.223 1.930 -11.339 1.00 11.21 H new ATOM 0 HH TYR A 5 0.876 1.206 -13.399 1.00 5.34 H new ATOM 74 N PRO A 6 5.413 -2.988 -6.343 1.00 32.03 N ATOM 75 CA PRO A 6 5.884 -3.226 -4.975 1.00 73.10 C ATOM 76 C PRO A 6 7.140 -2.427 -4.647 1.00 41.41 C ATOM 77 O PRO A 6 7.574 -2.379 -3.496 1.00 70.21 O ATOM 78 CB PRO A 6 6.186 -4.727 -4.960 1.00 53.40 C ATOM 79 CG PRO A 6 6.471 -5.070 -6.381 1.00 41.13 C ATOM 80 CD PRO A 6 5.602 -4.164 -7.209 1.00 14.03 C ATOM 0 HA PRO A 6 5.149 -2.917 -4.232 1.00 73.10 H new ATOM 0 HB2 PRO A 6 7.039 -4.953 -4.320 1.00 53.40 H new ATOM 0 HB3 PRO A 6 5.340 -5.297 -4.577 1.00 53.40 H new ATOM 0 HG2 PRO A 6 7.525 -4.920 -6.615 1.00 41.13 H new ATOM 0 HG3 PRO A 6 6.246 -6.117 -6.582 1.00 41.13 H new ATOM 0 HD2 PRO A 6 6.082 -3.897 -8.150 1.00 14.03 H new ATOM 0 HD3 PRO A 6 4.652 -4.636 -7.458 1.00 14.03 H new ATOM 88 N TRP A 7 7.719 -1.800 -5.665 1.00 0.01 N ATOM 89 CA TRP A 7 8.926 -1.002 -5.484 1.00 2.43 C ATOM 90 C TRP A 7 8.577 0.446 -5.157 1.00 44.35 C ATOM 91 O TRP A 7 9.463 1.282 -4.974 1.00 14.43 O ATOM 92 CB TRP A 7 9.794 -1.059 -6.742 1.00 20.11 C ATOM 93 CG TRP A 7 9.237 -0.265 -7.885 1.00 31.25 C ATOM 94 CD1 TRP A 7 9.378 1.077 -8.096 1.00 34.32 C ATOM 95 CD2 TRP A 7 8.449 -0.764 -8.971 1.00 21.00 C ATOM 96 NE1 TRP A 7 8.725 1.442 -9.248 1.00 54.13 N ATOM 97 CE2 TRP A 7 8.148 0.331 -9.804 1.00 52.12 C ATOM 98 CE3 TRP A 7 7.971 -2.029 -9.322 1.00 73.13 C ATOM 99 CZ2 TRP A 7 7.389 0.197 -10.964 1.00 63.01 C ATOM 100 CZ3 TRP A 7 7.218 -2.161 -10.474 1.00 12.55 C ATOM 101 CH2 TRP A 7 6.934 -1.053 -11.284 1.00 33.12 C ATOM 0 H TRP A 7 7.372 -1.829 -6.624 1.00 0.01 H new ATOM 0 HA TRP A 7 9.485 -1.419 -4.647 1.00 2.43 H new ATOM 0 HB2 TRP A 7 10.791 -0.689 -6.504 1.00 20.11 H new ATOM 0 HB3 TRP A 7 9.905 -2.098 -7.051 1.00 20.11 H new ATOM 0 HD1 TRP A 7 9.923 1.752 -7.452 1.00 34.32 H new ATOM 0 HE1 TRP A 7 8.677 2.387 -9.628 1.00 54.13 H new ATOM 0 HE3 TRP A 7 8.186 -2.889 -8.704 1.00 73.13 H new ATOM 0 HZ2 TRP A 7 7.167 1.050 -11.589 1.00 63.01 H new ATOM 0 HZ3 TRP A 7 6.842 -3.134 -10.754 1.00 12.55 H new ATOM 0 HH2 TRP A 7 6.344 -1.189 -12.179 1.00 33.12 H new ATOM 112 N CYS A 8 7.283 0.737 -5.087 1.00 13.03 N ATOM 113 CA CYS A 8 6.816 2.084 -4.783 1.00 5.52 C ATOM 114 C CYS A 8 7.485 2.619 -3.519 1.00 54.23 C ATOM 115 O CYS A 8 7.189 3.727 -3.071 1.00 4.10 O ATOM 116 CB CYS A 8 5.296 2.094 -4.612 1.00 41.31 C ATOM 117 SG CYS A 8 4.419 3.133 -5.824 1.00 75.14 S ATOM 0 H CYS A 8 6.538 0.057 -5.237 1.00 13.03 H new ATOM 0 HA CYS A 8 7.085 2.732 -5.618 1.00 5.52 H new ATOM 0 HB2 CYS A 8 4.925 1.072 -4.690 1.00 41.31 H new ATOM 0 HB3 CYS A 8 5.056 2.444 -3.608 1.00 41.31 H new TER 122 CYS A 8