USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 52 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 H : A 4 DTR N : A 3 HYP 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 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 GLN :FLIP amide:sc= -1.02 F(o=-1.8!,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 21.422 16.777 22.542 1.00 0.00 N ATOM 2 CA CYS A 2 21.163 17.499 21.268 1.00 0.00 C ATOM 3 C CYS A 2 19.792 17.020 20.732 1.00 0.00 C ATOM 4 O CYS A 2 19.224 16.109 21.316 1.00 0.00 O ATOM 5 CB CYS A 2 22.315 17.168 20.287 1.00 0.00 C ATOM 6 SG CYS A 2 23.391 18.538 19.796 1.00 0.00 S ATOM 0 HA CYS A 2 21.128 18.580 21.400 1.00 0.00 H new ATOM 0 HB2 CYS A 2 22.935 16.395 20.741 1.00 0.00 H new ATOM 0 HB3 CYS A 2 21.880 16.738 19.385 1.00 0.00 H new HETATM 11 N HYP A 3 19.285 17.609 19.670 1.00 0.00 N HETATM 12 CA HYP A 3 19.882 18.779 18.956 1.00 0.00 C HETATM 13 C HYP A 3 19.888 20.047 19.842 1.00 0.00 C HETATM 14 O HYP A 3 18.830 20.477 20.253 1.00 0.00 O HETATM 15 CB HYP A 3 19.021 18.976 17.680 1.00 0.00 C HETATM 16 CG HYP A 3 17.962 17.838 17.692 1.00 0.00 C HETATM 17 CD HYP A 3 18.017 17.134 19.065 1.00 0.00 C HETATM 18 OD1 HYP A 3 18.442 16.872 16.776 1.00 0.00 O HETATM 0 HD23 HYP A 3 18.010 16.049 18.956 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.158 17.398 19.682 1.00 0.00 H new HETATM 0 HG HYP A 3 16.966 18.221 17.471 1.00 0.00 H new HETATM 0 HD1 HYP A 3 17.816 16.119 16.736 1.00 0.00 H new HETATM 0 HB3 HYP A 3 18.541 19.955 17.681 1.00 0.00 H new HETATM 0 HB2 HYP A 3 19.637 18.925 16.783 1.00 0.00 H new HETATM 0 HA HYP A 3 20.927 18.599 18.705 1.00 0.00 H new HETATM 26 N DTR A 4 21.051 20.582 20.122 1.00 0.00 N HETATM 27 CA DTR A 4 21.274 21.811 20.962 1.00 0.00 C HETATM 28 CB DTR A 4 20.098 22.851 20.825 1.00 0.00 C HETATM 29 CG DTR A 4 19.931 23.451 19.420 1.00 0.00 C HETATM 30 CD1 DTR A 4 19.448 22.786 18.364 1.00 0.00 C HETATM 31 NE1 DTR A 4 19.480 23.675 17.395 1.00 0.00 N HETATM 32 CE2 DTR A 4 19.941 24.876 17.698 1.00 0.00 C HETATM 33 CZ2 DTR A 4 20.168 26.103 17.094 1.00 0.00 C HETATM 34 CH2 DTR A 4 20.692 27.158 17.839 1.00 0.00 C HETATM 35 CZ3 DTR A 4 20.986 26.983 19.189 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.756 25.745 19.791 1.00 0.00 C HETATM 37 CD2 DTR A 4 20.232 24.703 19.042 1.00 0.00 C HETATM 38 C DTR A 4 22.568 22.505 20.504 1.00 0.00 C HETATM 39 O DTR A 4 22.640 23.692 20.252 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.394 27.809 19.772 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 19.937 26.242 16.038 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.742 19.832 20.123 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.872 28.122 17.364 1.00 0.00 H new HETATM 0 HE3 DTR A 4 20.988 25.598 20.846 1.00 0.00 H new HETATM 0 HE1 DTR A 4 19.163 23.448 16.452 1.00 0.00 H new HETATM 0 HD1 DTR A 4 19.108 21.751 18.318 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.166 22.364 21.110 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.264 23.662 21.534 1.00 0.00 H new HETATM 0 HA DTR A 4 21.333 21.486 22.001 1.00 0.00 H new ATOM 50 N GLN A 5 23.612 21.731 20.427 1.00 0.00 N ATOM 51 CA GLN A 5 24.914 22.296 19.982 1.00 0.00 C ATOM 52 C GLN A 5 25.152 21.480 18.746 1.00 0.00 C ATOM 53 O GLN A 5 25.463 20.323 18.892 1.00 0.00 O ATOM 54 CB GLN A 5 26.089 22.005 20.895 1.00 0.00 C ATOM 55 CG GLN A 5 26.234 23.037 21.973 1.00 0.00 C ATOM 56 CD GLN A 5 25.041 23.072 22.938 1.00 0.00 C ATOM 57 OE1 GLN A 5 23.958 23.704 22.629 1.00 0.00 O flip ATOM 58 NE2 GLN A 5 25.075 22.509 24.016 1.00 0.00 N flip ATOM 0 H GLN A 5 23.621 20.736 20.652 1.00 0.00 H new ATOM 0 HA GLN A 5 24.857 23.382 19.907 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.960 21.023 21.349 1.00 0.00 H new ATOM 0 HB3 GLN A 5 27.005 21.966 20.305 1.00 0.00 H new ATOM 0 HG2 GLN A 5 27.145 22.838 22.538 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.351 24.019 21.514 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.912 21.998 24.299 1.00 0.00 H new ATOM 0 HE22 GLN A 5 24.267 22.548 24.637 1.00 0.00 H new ATOM 67 N PRO A 6 25.036 22.017 17.569 1.00 0.00 N ATOM 68 CA PRO A 6 24.963 21.151 16.379 1.00 0.00 C ATOM 69 C PRO A 6 26.339 20.522 16.077 1.00 0.00 C ATOM 70 O PRO A 6 26.567 19.994 15.008 1.00 0.00 O ATOM 71 CB PRO A 6 24.416 22.072 15.283 1.00 0.00 C ATOM 72 CG PRO A 6 24.413 23.535 15.856 1.00 0.00 C ATOM 73 CD PRO A 6 24.972 23.466 17.293 1.00 0.00 C ATOM 0 HA PRO A 6 24.314 20.283 16.494 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.034 22.012 14.387 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.409 21.770 14.996 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.024 24.191 15.237 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.403 23.946 15.856 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.955 23.932 17.364 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.323 23.981 18.001 1.00 0.00 H new ATOM 81 N TRP A 7 27.230 20.612 17.035 1.00 0.00 N ATOM 82 CA TRP A 7 28.585 20.032 16.863 1.00 0.00 C ATOM 83 C TRP A 7 28.716 18.892 17.879 1.00 0.00 C ATOM 84 O TRP A 7 29.748 18.247 17.915 1.00 0.00 O ATOM 85 CB TRP A 7 29.656 21.109 17.158 1.00 0.00 C ATOM 86 CG TRP A 7 29.920 21.306 18.667 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.657 20.469 19.425 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.506 22.316 19.441 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.642 21.040 20.616 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.975 22.171 20.734 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.727 23.390 19.091 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.658 23.140 21.691 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.401 24.360 20.036 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.872 24.235 21.340 1.00 0.00 C ATOM 0 H TRP A 7 27.068 21.067 17.933 1.00 0.00 H new ATOM 0 HA TRP A 7 28.727 19.671 15.844 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.588 20.830 16.666 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.338 22.057 16.724 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.143 19.551 19.129 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.126 20.623 21.411 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.365 23.484 18.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 30.023 23.039 22.703 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.787 25.204 19.759 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.629 24.985 22.078 1.00 0.00 H new HETATM 105 N CY3 A 8 27.671 18.703 18.641 1.00 0.00 N HETATM 106 CA CY3 A 8 27.615 17.667 19.697 1.00 0.00 C HETATM 107 C CY3 A 8 28.479 16.424 19.434 1.00 0.00 C HETATM 108 O CY3 A 8 28.136 15.527 18.693 1.00 0.00 O HETATM 109 CB CY3 A 8 26.119 17.228 19.915 1.00 0.00 C HETATM 110 SG CY3 A 8 24.847 17.663 18.700 1.00 0.00 S HETATM 111 N1 CY3 A 8 29.626 16.322 20.027 1.00 0.00 N HETATM 0 HN12 CY3 A 8 30.213 15.504 19.865 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 29.942 17.060 20.656 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 26.113 16.142 20.012 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.801 17.636 20.874 1.00 0.00 H new HETATM 0 HA CY3 A 8 28.034 18.131 20.590 1.00 0.00 H new HETATM 0 H2 CY3 A 8 27.127 19.560 18.738 1.00 0.00 H new TER 118 CY3 A 8