USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 57 hydrogens (23 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 3 HYP H : A 3 HYP N : A 2 CYS C :(H bumps) USER MOD NoAdj-H: A 4 DTR HN2 : A 4 DTR N : A 3 HYP C :(H bumps) USER MOD NoAdj-H: A 8 CY3 H2 : A 8 CY3 N : A 7 TRP C :(H bumps) USER MOD NoAdj-H: A 8 CY3 H : A 8 CY3 N : A 7 TRP C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -141:sc= 0.206 (180deg=0) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -2.82! K(o=-2.8!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.329 15.215 16.113 1.00 0.00 N ATOM 2 CA GLY A 1 27.196 16.512 16.816 1.00 0.00 C ATOM 3 C GLY A 1 26.900 16.197 18.276 1.00 0.00 C ATOM 4 O GLY A 1 27.076 15.065 18.693 1.00 0.00 O ATOM 0 H1 GLY A 1 28.099 15.275 15.417 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.543 14.467 16.803 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.438 14.991 15.625 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.112 17.096 16.725 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.394 17.107 16.379 1.00 0.00 H new ATOM 10 N CYS A 2 26.469 17.180 19.016 1.00 0.00 N ATOM 11 CA CYS A 2 26.141 16.977 20.460 1.00 0.00 C ATOM 12 C CYS A 2 24.724 17.611 20.564 1.00 0.00 C ATOM 13 O CYS A 2 24.153 17.885 19.519 1.00 0.00 O ATOM 14 CB CYS A 2 27.228 17.707 21.310 1.00 0.00 C ATOM 15 SG CYS A 2 27.886 16.847 22.762 1.00 0.00 S ATOM 0 H CYS A 2 26.327 18.132 18.678 1.00 0.00 H new ATOM 0 HA CYS A 2 26.136 15.949 20.821 1.00 0.00 H new ATOM 0 HB2 CYS A 2 28.065 17.942 20.652 1.00 0.00 H new ATOM 0 HB3 CYS A 2 26.809 18.656 21.645 1.00 0.00 H new HETATM 20 N HYP A 3 24.159 17.842 21.729 1.00 0.00 N HETATM 21 CA HYP A 3 22.783 18.387 21.787 1.00 0.00 C HETATM 22 C HYP A 3 22.688 19.758 21.103 1.00 0.00 C HETATM 23 O HYP A 3 23.048 20.782 21.648 1.00 0.00 O HETATM 24 CB HYP A 3 22.406 18.466 23.265 1.00 0.00 C HETATM 25 CG HYP A 3 23.648 18.031 24.073 1.00 0.00 C HETATM 26 CD HYP A 3 24.763 17.608 23.068 1.00 0.00 C HETATM 27 OD1 HYP A 3 23.234 16.856 24.756 1.00 0.00 O HETATM 0 HD23 HYP A 3 25.043 16.563 23.201 1.00 0.00 H new HETATM 0 HD22 HYP A 3 25.668 18.200 23.205 1.00 0.00 H new HETATM 0 HG HYP A 3 24.014 18.817 24.734 1.00 0.00 H new HETATM 0 HD1 HYP A 3 23.976 16.513 25.296 1.00 0.00 H new HETATM 0 HB3 HYP A 3 22.107 19.480 23.533 1.00 0.00 H new HETATM 0 HB2 HYP A 3 21.558 17.816 23.482 1.00 0.00 H new HETATM 0 HA HYP A 3 22.090 17.742 21.247 1.00 0.00 H new HETATM 35 N DTR A 4 22.220 19.740 19.893 1.00 0.00 N HETATM 36 CA DTR A 4 22.069 21.000 19.129 1.00 0.00 C HETATM 37 CB DTR A 4 20.796 20.876 18.219 1.00 0.00 C HETATM 38 CG DTR A 4 19.584 21.532 18.906 1.00 0.00 C HETATM 39 CD1 DTR A 4 19.533 21.944 20.205 1.00 0.00 C HETATM 40 NE1 DTR A 4 18.322 22.449 20.318 1.00 0.00 N HETATM 41 CE2 DTR A 4 17.558 22.418 19.243 1.00 0.00 C HETATM 42 CZ2 DTR A 4 16.276 22.806 18.881 1.00 0.00 C HETATM 43 CH2 DTR A 4 15.822 22.589 17.584 1.00 0.00 C HETATM 44 CZ3 DTR A 4 16.657 21.980 16.649 1.00 0.00 C HETATM 45 CE3 DTR A 4 17.944 21.592 17.018 1.00 0.00 C HETATM 46 CD2 DTR A 4 18.398 21.810 18.318 1.00 0.00 C HETATM 47 C DTR A 4 23.322 21.289 18.325 1.00 0.00 C HETATM 48 O DTR A 4 23.298 21.510 17.129 1.00 0.00 O HETATM 0 HZ3 DTR A 4 16.305 21.808 15.632 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 15.624 23.281 19.614 1.00 0.00 H new HETATM 0 HH2 DTR A 4 14.815 22.895 17.300 1.00 0.00 H new HETATM 0 HE3 DTR A 4 18.598 21.116 16.287 1.00 0.00 H new HETATM 0 HE1 DTR A 4 17.990 22.846 21.197 1.00 0.00 H new HETATM 0 HD1 DTR A 4 20.309 21.872 20.967 1.00 0.00 H new HETATM 0 HB3 DTR A 4 20.980 21.354 17.257 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.585 19.826 18.018 1.00 0.00 H new HETATM 0 HA DTR A 4 21.935 21.843 19.807 1.00 0.00 H new HETATM 0 H DTR A 4 21.547 18.984 19.768 1.00 0.00 H new ATOM 59 N GLN A 5 24.424 21.272 19.021 1.00 0.00 N ATOM 60 CA GLN A 5 25.740 21.562 18.357 1.00 0.00 C ATOM 61 C GLN A 5 26.860 20.562 18.666 1.00 0.00 C ATOM 62 O GLN A 5 26.719 19.784 19.579 1.00 0.00 O ATOM 63 CB GLN A 5 26.176 23.025 18.770 1.00 0.00 C ATOM 64 CG GLN A 5 25.288 23.645 19.936 1.00 0.00 C ATOM 65 CD GLN A 5 23.976 24.280 19.444 1.00 0.00 C ATOM 66 OE1 GLN A 5 23.288 24.971 20.168 1.00 0.00 O ATOM 67 NE2 GLN A 5 23.563 24.090 18.229 1.00 0.00 N ATOM 0 H GLN A 5 24.478 21.071 20.020 1.00 0.00 H new ATOM 0 HA GLN A 5 25.585 21.467 17.282 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.219 23.009 19.087 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.118 23.673 17.896 1.00 0.00 H new ATOM 0 HG2 GLN A 5 25.054 22.862 20.658 1.00 0.00 H new ATOM 0 HG3 GLN A 5 25.872 24.400 20.463 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.111 23.516 17.588 1.00 0.00 H new ATOM 0 HE22 GLN A 5 22.690 24.515 17.915 1.00 0.00 H new ATOM 76 N PRO A 6 27.935 20.589 17.903 1.00 0.00 N ATOM 77 CA PRO A 6 29.082 19.652 18.074 1.00 0.00 C ATOM 78 C PRO A 6 30.050 19.943 19.229 1.00 0.00 C ATOM 79 O PRO A 6 30.352 19.105 20.050 1.00 0.00 O ATOM 80 CB PRO A 6 29.815 19.683 16.748 1.00 0.00 C ATOM 81 CG PRO A 6 29.275 20.886 15.929 1.00 0.00 C ATOM 82 CD PRO A 6 28.155 21.535 16.765 1.00 0.00 C ATOM 0 HA PRO A 6 28.681 18.677 18.350 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.889 19.782 16.908 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.659 18.751 16.204 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.071 21.603 15.728 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.893 20.555 14.964 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.448 22.522 17.122 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.247 21.665 16.177 1.00 0.00 H new ATOM 90 N TRP A 7 30.501 21.158 19.208 1.00 0.00 N ATOM 91 CA TRP A 7 31.469 21.665 20.238 1.00 0.00 C ATOM 92 C TRP A 7 31.051 21.594 21.732 1.00 0.00 C ATOM 93 O TRP A 7 30.814 22.605 22.367 1.00 0.00 O ATOM 94 CB TRP A 7 31.838 23.136 19.866 1.00 0.00 C ATOM 95 CG TRP A 7 30.607 23.887 19.385 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.701 24.360 20.245 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.241 24.179 18.126 1.00 0.00 C ATOM 98 NE1 TRP A 7 28.812 24.930 19.459 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.039 24.878 18.157 1.00 0.00 C ATOM 100 CE3 TRP A 7 30.863 23.887 16.913 1.00 0.00 C ATOM 101 CZ2 TRP A 7 28.453 25.288 16.963 1.00 0.00 C ATOM 102 CZ3 TRP A 7 30.272 24.300 15.719 1.00 0.00 C ATOM 103 CH2 TRP A 7 29.068 24.999 15.746 1.00 0.00 C ATOM 0 H TRP A 7 30.238 21.848 18.505 1.00 0.00 H new ATOM 0 HA TRP A 7 32.309 20.972 20.191 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.264 23.641 20.733 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.601 23.140 19.088 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.698 24.291 21.323 1.00 0.00 H new ATOM 0 HE1 TRP A 7 27.985 25.391 19.837 1.00 0.00 H new ATOM 0 HE3 TRP A 7 31.797 23.344 16.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 27.520 25.831 16.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 30.747 24.078 14.775 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.610 25.318 14.822 1.00 0.00 H new HETATM 114 N CY3 A 8 30.975 20.403 22.260 1.00 0.00 N HETATM 115 CA CY3 A 8 30.595 20.239 23.692 1.00 0.00 C HETATM 116 C CY3 A 8 31.911 19.829 24.359 1.00 0.00 C HETATM 117 O CY3 A 8 32.817 20.624 24.526 1.00 0.00 O HETATM 118 CB CY3 A 8 29.517 19.129 23.813 1.00 0.00 C HETATM 119 SG CY3 A 8 29.758 17.588 22.895 1.00 0.00 S HETATM 120 N1 CY3 A 8 32.087 18.604 24.742 1.00 0.00 N HETATM 0 HN12 CY3 A 8 32.963 18.329 25.186 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 31.349 17.914 24.599 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 29.420 18.875 24.868 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 28.565 19.556 23.499 1.00 0.00 H new HETATM 0 HA CY3 A 8 30.166 21.131 24.149 1.00 0.00 H new TER 127 CY3 A 8