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= -0.875 F(o=-1.6,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 22.393 18.484 21.151 1.00 0.00 N ATOM 2 CA CYS A 2 21.788 17.866 19.939 1.00 0.00 C ATOM 3 C CYS A 2 20.440 17.167 20.272 1.00 0.00 C ATOM 4 O CYS A 2 20.453 16.127 20.907 1.00 0.00 O ATOM 5 CB CYS A 2 22.780 16.864 19.380 1.00 0.00 C ATOM 6 SG CYS A 2 23.764 15.899 20.555 1.00 0.00 S ATOM 0 HA CYS A 2 21.573 18.641 19.204 1.00 0.00 H new ATOM 0 HB2 CYS A 2 22.230 16.164 18.751 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.469 17.403 18.730 1.00 0.00 H new HETATM 11 N HYP A 3 19.324 17.728 19.874 1.00 0.00 N HETATM 12 CA HYP A 3 19.212 19.103 19.313 1.00 0.00 C HETATM 13 C HYP A 3 19.533 20.151 20.402 1.00 0.00 C HETATM 14 O HYP A 3 18.684 20.473 21.212 1.00 0.00 O HETATM 15 CB HYP A 3 17.770 19.219 18.790 1.00 0.00 C HETATM 16 CG HYP A 3 17.158 17.794 18.916 1.00 0.00 C HETATM 17 CD HYP A 3 18.025 17.009 19.925 1.00 0.00 C HETATM 18 OD1 HYP A 3 17.434 17.211 17.651 1.00 0.00 O HETATM 0 HD23 HYP A 3 18.131 15.963 19.639 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.594 17.024 20.926 1.00 0.00 H new HETATM 0 HG HYP A 3 16.108 17.797 19.207 1.00 0.00 H new HETATM 0 HD1 HYP A 3 17.084 16.296 17.629 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.200 19.942 19.373 1.00 0.00 H new HETATM 0 HB2 HYP A 3 17.756 19.561 17.755 1.00 0.00 H new HETATM 0 HA HYP A 3 19.923 19.287 18.508 1.00 0.00 H new HETATM 26 N DTR A 4 20.750 20.612 20.429 1.00 0.00 N HETATM 27 CA DTR A 4 21.285 21.638 21.378 1.00 0.00 C HETATM 28 CB DTR A 4 20.232 22.735 21.752 1.00 0.00 C HETATM 29 CG DTR A 4 19.651 23.540 20.583 1.00 0.00 C HETATM 30 CD1 DTR A 4 18.708 23.082 19.740 1.00 0.00 C HETATM 31 NE1 DTR A 4 18.500 24.104 18.928 1.00 0.00 N HETATM 32 CE2 DTR A 4 19.212 25.198 19.139 1.00 0.00 C HETATM 33 CZ2 DTR A 4 19.378 26.474 18.620 1.00 0.00 C HETATM 34 CH2 DTR A 4 20.300 27.345 19.202 1.00 0.00 C HETATM 35 CZ3 DTR A 4 21.051 26.936 20.302 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.881 25.656 20.819 1.00 0.00 C HETATM 37 CD2 DTR A 4 19.964 24.802 20.235 1.00 0.00 C HETATM 38 C DTR A 4 22.430 22.295 20.621 1.00 0.00 C HETATM 39 O DTR A 4 22.387 23.376 20.075 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.770 27.618 20.756 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 18.790 26.795 17.760 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.347 19.847 20.115 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.433 28.347 18.795 1.00 0.00 H new HETATM 0 HE3 DTR A 4 21.466 25.329 21.678 1.00 0.00 H new HETATM 0 HE1 DTR A 4 17.819 24.051 18.171 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.230 22.103 19.729 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.409 22.254 22.280 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.696 23.431 22.451 1.00 0.00 H new HETATM 0 HA DTR A 4 21.577 21.168 22.317 1.00 0.00 H new ATOM 50 N GLN A 5 23.492 21.537 20.606 1.00 0.00 N ATOM 51 CA GLN A 5 24.722 22.001 19.913 1.00 0.00 C ATOM 52 C GLN A 5 24.892 21.083 18.731 1.00 0.00 C ATOM 53 O GLN A 5 25.112 19.908 18.938 1.00 0.00 O ATOM 54 CB GLN A 5 25.980 21.865 20.760 1.00 0.00 C ATOM 55 CG GLN A 5 26.024 22.961 21.790 1.00 0.00 C ATOM 56 CD GLN A 5 24.883 22.864 22.809 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.505 21.708 23.255 1.00 0.00 O flip ATOM 58 NE2 GLN A 5 24.317 23.856 23.215 1.00 0.00 N flip ATOM 0 H GLN A 5 23.559 20.618 21.044 1.00 0.00 H new ATOM 0 HA GLN A 5 24.606 23.056 19.665 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.995 20.892 21.251 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.864 21.915 20.125 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.978 22.922 22.315 1.00 0.00 H new ATOM 0 HG3 GLN A 5 25.976 23.927 21.288 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.597 24.777 22.878 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.560 23.770 23.894 1.00 0.00 H new ATOM 67 N PRO A 6 24.804 21.591 17.533 1.00 0.00 N ATOM 68 CA PRO A 6 24.838 20.701 16.366 1.00 0.00 C ATOM 69 C PRO A 6 26.259 20.204 16.103 1.00 0.00 C ATOM 70 O PRO A 6 26.576 19.734 15.024 1.00 0.00 O ATOM 71 CB PRO A 6 24.234 21.548 15.229 1.00 0.00 C ATOM 72 CG PRO A 6 24.176 23.041 15.749 1.00 0.00 C ATOM 73 CD PRO A 6 24.666 23.031 17.212 1.00 0.00 C ATOM 0 HA PRO A 6 24.268 19.781 16.493 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.844 21.476 14.328 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.238 21.191 14.969 1.00 0.00 H new ATOM 0 HG2 PRO A 6 24.805 23.687 15.136 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.160 23.432 15.686 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.615 23.557 17.319 1.00 0.00 H new ATOM 0 HD3 PRO A 6 23.953 23.521 17.875 1.00 0.00 H new ATOM 81 N TRP A 7 27.093 20.340 17.097 1.00 0.00 N ATOM 82 CA TRP A 7 28.490 19.876 16.965 1.00 0.00 C ATOM 83 C TRP A 7 28.721 18.889 18.088 1.00 0.00 C ATOM 84 O TRP A 7 29.804 18.355 18.199 1.00 0.00 O ATOM 85 CB TRP A 7 29.445 21.083 17.090 1.00 0.00 C ATOM 86 CG TRP A 7 29.724 21.490 18.546 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.596 20.855 19.353 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.198 22.523 19.220 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.539 21.560 20.468 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.724 22.596 20.493 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.260 23.431 18.795 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.313 23.610 21.349 1.00 0.00 C ATOM 93 CZ3 TRP A 7 27.838 24.448 19.639 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.370 24.539 20.922 1.00 0.00 C ATOM 0 H TRP A 7 26.859 20.756 17.998 1.00 0.00 H new ATOM 0 HA TRP A 7 28.674 19.407 15.999 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.389 20.843 16.600 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.017 21.933 16.558 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.195 19.982 19.140 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.105 21.312 21.280 1.00 0.00 H new ATOM 0 HE3 TRP A 7 27.849 23.353 17.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.725 23.677 22.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.102 25.164 19.303 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.051 25.330 21.585 1.00 0.00 H new HETATM 105 N CY3 A 8 27.702 18.674 18.880 1.00 0.00 N HETATM 106 CA CY3 A 8 27.834 17.737 20.022 1.00 0.00 C HETATM 107 C CY3 A 8 28.635 16.478 19.647 1.00 0.00 C HETATM 108 O CY3 A 8 28.434 15.881 18.610 1.00 0.00 O HETATM 109 CB CY3 A 8 26.422 17.321 20.522 1.00 0.00 C HETATM 110 SG CY3 A 8 25.595 15.930 19.710 1.00 0.00 S HETATM 111 N1 CY3 A 8 29.557 16.019 20.430 1.00 0.00 N HETATM 0 HN12 CY3 A 8 30.079 15.183 20.168 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 29.761 16.493 21.310 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 26.502 17.086 21.583 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.770 18.190 20.436 1.00 0.00 H new HETATM 0 HA CY3 A 8 28.378 18.255 20.812 1.00 0.00 H new HETATM 0 H2 CY3 A 8 27.192 19.550 18.995 1.00 0.00 H new TER 118 CY3 A 8