USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.473 K(o=-0.47,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.520 15.723 16.007 1.00 0.00 N ATOM 2 CA GLY A 1 27.633 16.250 16.839 1.00 0.00 C ATOM 3 C GLY A 1 27.163 16.029 18.250 1.00 0.00 C ATOM 4 O GLY A 1 27.157 14.891 18.660 1.00 0.00 O ATOM 0 H1 GLY A 1 26.756 15.834 15.000 1.00 0.00 H new ATOM 0 H2 GLY A 1 26.375 14.715 16.220 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.649 16.250 16.218 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.565 15.721 16.641 1.00 0.00 H new ATOM 0 HA3 GLY A 1 27.816 17.306 16.639 1.00 0.00 H new ATOM 10 N CYS A 2 26.767 17.057 18.942 1.00 0.00 N ATOM 11 CA CYS A 2 26.297 16.865 20.341 1.00 0.00 C ATOM 12 C CYS A 2 24.877 17.469 20.401 1.00 0.00 C ATOM 13 O CYS A 2 24.342 17.781 19.347 1.00 0.00 O ATOM 14 CB CYS A 2 27.348 17.565 21.220 1.00 0.00 C ATOM 15 SG CYS A 2 28.058 16.668 22.633 1.00 0.00 S ATOM 0 H CYS A 2 26.748 18.019 18.602 1.00 0.00 H new ATOM 0 HA CYS A 2 26.213 15.836 20.689 1.00 0.00 H new ATOM 0 HB2 CYS A 2 28.172 17.863 20.572 1.00 0.00 H new ATOM 0 HB3 CYS A 2 26.898 18.480 21.604 1.00 0.00 H new HETATM 20 N HYP A 3 24.302 17.628 21.569 1.00 0.00 N HETATM 21 CA HYP A 3 22.960 18.252 21.703 1.00 0.00 C HETATM 22 C HYP A 3 22.983 19.729 21.242 1.00 0.00 C HETATM 23 O HYP A 3 23.587 20.573 21.876 1.00 0.00 O HETATM 24 CB HYP A 3 22.597 18.073 23.201 1.00 0.00 C HETATM 25 CG HYP A 3 23.964 17.828 23.904 1.00 0.00 C HETATM 26 CD HYP A 3 24.876 17.186 22.876 1.00 0.00 C HETATM 27 OD1 HYP A 3 23.797 16.836 24.909 1.00 0.00 O HETATM 0 HD23 HYP A 3 24.878 16.100 22.966 1.00 0.00 H new HETATM 0 HD22 HYP A 3 25.908 17.518 22.993 1.00 0.00 H new HETATM 0 HG HYP A 3 24.347 18.763 24.314 1.00 0.00 H new HETATM 0 HD1 HYP A 3 24.654 16.675 25.355 1.00 0.00 H new HETATM 0 HB3 HYP A 3 22.099 18.958 23.598 1.00 0.00 H new HETATM 0 HB2 HYP A 3 21.918 17.233 23.348 1.00 0.00 H new HETATM 0 HA HYP A 3 22.206 17.790 21.066 1.00 0.00 H new HETATM 35 N DTR A 4 22.293 20.015 20.171 1.00 0.00 N HETATM 36 CA DTR A 4 22.245 21.401 19.630 1.00 0.00 C HETATM 37 CB DTR A 4 20.807 21.644 18.981 1.00 0.00 C HETATM 38 CG DTR A 4 19.728 21.912 20.058 1.00 0.00 C HETATM 39 CD1 DTR A 4 19.834 21.564 21.365 1.00 0.00 C HETATM 40 NE1 DTR A 4 18.706 21.995 21.877 1.00 0.00 N HETATM 41 CE2 DTR A 4 17.861 22.574 21.046 1.00 0.00 C HETATM 42 CZ2 DTR A 4 16.597 23.162 21.124 1.00 0.00 C HETATM 43 CH2 DTR A 4 16.007 23.695 19.976 1.00 0.00 C HETATM 44 CZ3 DTR A 4 16.692 23.633 18.757 1.00 0.00 C HETATM 45 CE3 DTR A 4 17.966 23.046 18.694 1.00 0.00 C HETATM 46 CD2 DTR A 4 18.550 22.515 19.845 1.00 0.00 C HETATM 47 C DTR A 4 23.371 21.560 18.612 1.00 0.00 C HETATM 48 O DTR A 4 23.153 21.862 17.453 1.00 0.00 O HETATM 0 HZ3 DTR A 4 16.236 24.041 17.855 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 16.072 23.205 22.078 1.00 0.00 H new HETATM 0 HH2 DTR A 4 15.021 24.156 20.029 1.00 0.00 H new HETATM 0 HE3 DTR A 4 18.500 23.005 17.745 1.00 0.00 H new HETATM 0 HE1 DTR A 4 18.493 21.888 22.869 1.00 0.00 H new HETATM 0 HD1 DTR A 4 20.655 21.052 21.867 1.00 0.00 H new HETATM 0 HB3 DTR A 4 20.856 22.491 18.297 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.523 20.773 18.391 1.00 0.00 H new HETATM 0 HA DTR A 4 22.389 22.145 20.413 1.00 0.00 H new HETATM 0 H DTR A 4 21.480 19.406 20.085 1.00 0.00 H new ATOM 59 N GLN A 5 24.556 21.349 19.094 1.00 0.00 N ATOM 60 CA GLN A 5 25.781 21.472 18.241 1.00 0.00 C ATOM 61 C GLN A 5 26.870 20.408 18.504 1.00 0.00 C ATOM 62 O GLN A 5 26.706 19.649 19.429 1.00 0.00 O ATOM 63 CB GLN A 5 26.386 22.909 18.440 1.00 0.00 C ATOM 64 CG GLN A 5 25.410 23.950 19.100 1.00 0.00 C ATOM 65 CD GLN A 5 25.356 23.805 20.626 1.00 0.00 C ATOM 66 OE1 GLN A 5 24.316 23.553 21.200 1.00 0.00 O ATOM 67 NE2 GLN A 5 26.436 23.930 21.333 1.00 0.00 N ATOM 0 H GLN A 5 24.740 21.090 20.063 1.00 0.00 H new ATOM 0 HA GLN A 5 25.459 21.302 17.214 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.281 22.829 19.057 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.702 23.293 17.470 1.00 0.00 H new ATOM 0 HG2 GLN A 5 25.731 24.960 18.844 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.409 23.819 18.688 1.00 0.00 H new ATOM 0 HE21 GLN A 5 27.323 24.141 20.876 1.00 0.00 H new ATOM 0 HE22 GLN A 5 26.398 23.817 22.346 1.00 0.00 H new ATOM 76 N PRO A 6 27.938 20.353 17.733 1.00 0.00 N ATOM 77 CA PRO A 6 29.092 19.458 18.021 1.00 0.00 C ATOM 78 C PRO A 6 29.911 19.897 19.256 1.00 0.00 C ATOM 79 O PRO A 6 29.884 19.261 20.274 1.00 0.00 O ATOM 80 CB PRO A 6 29.920 19.418 16.732 1.00 0.00 C ATOM 81 CG PRO A 6 29.491 20.657 15.889 1.00 0.00 C ATOM 82 CD PRO A 6 28.148 21.151 16.472 1.00 0.00 C ATOM 0 HA PRO A 6 28.749 18.460 18.295 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.986 19.452 16.955 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.738 18.494 16.183 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.247 21.441 15.942 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.381 20.390 14.838 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.182 22.219 16.685 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.332 20.992 15.767 1.00 0.00 H new ATOM 90 N TRP A 7 30.642 20.960 19.072 1.00 0.00 N ATOM 91 CA TRP A 7 31.502 21.515 20.204 1.00 0.00 C ATOM 92 C TRP A 7 30.742 21.596 21.560 1.00 0.00 C ATOM 93 O TRP A 7 30.142 22.597 21.904 1.00 0.00 O ATOM 94 CB TRP A 7 31.945 22.967 19.712 1.00 0.00 C ATOM 95 CG TRP A 7 30.778 23.951 19.630 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.633 23.670 18.987 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.715 25.162 20.151 1.00 0.00 C ATOM 98 NE1 TRP A 7 28.905 24.754 19.183 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.460 25.721 19.859 1.00 0.00 C ATOM 100 CE3 TRP A 7 31.628 25.880 20.888 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.151 27.010 20.314 1.00 0.00 C ATOM 102 CZ3 TRP A 7 31.338 27.168 21.356 1.00 0.00 C ATOM 103 CH2 TRP A 7 30.091 27.723 21.069 1.00 0.00 C ATOM 0 H TRP A 7 30.695 21.481 18.197 1.00 0.00 H new ATOM 0 HA TRP A 7 32.350 20.859 20.400 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.699 23.361 20.394 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.414 22.885 18.731 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.371 22.775 18.442 1.00 0.00 H new ATOM 0 HE1 TRP A 7 27.954 24.831 18.823 1.00 0.00 H new ATOM 0 HE3 TRP A 7 32.589 25.441 21.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.193 27.451 20.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 32.067 27.722 21.929 1.00 0.00 H new ATOM 0 HH2 TRP A 7 29.848 28.711 21.432 1.00 0.00 H new HETATM 114 N CY3 A 8 30.811 20.503 22.260 1.00 0.00 N HETATM 115 CA CY3 A 8 30.112 20.448 23.621 1.00 0.00 C HETATM 116 C CY3 A 8 31.224 20.236 24.675 1.00 0.00 C HETATM 117 O CY3 A 8 31.261 20.862 25.701 1.00 0.00 O HETATM 118 CB CY3 A 8 29.148 19.279 23.621 1.00 0.00 C HETATM 119 SG CY3 A 8 29.754 17.731 22.920 1.00 0.00 S HETATM 120 N1 CY3 A 8 32.100 19.385 24.467 1.00 0.00 N HETATM 0 HN12 CY3 A 8 32.839 19.235 25.154 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 32.082 18.834 23.609 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 28.842 19.090 24.650 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 28.254 19.575 23.072 1.00 0.00 H new HETATM 0 HA CY3 A 8 29.550 21.357 23.837 1.00 0.00 H new TER 127 CY3 A 8