USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=1 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 : amide:sc= -1.01 X(o=-1,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 22.325 18.392 21.467 1.00 0.00 N ATOM 2 CA CYS A 2 21.767 17.680 20.276 1.00 0.00 C ATOM 3 C CYS A 2 20.348 17.110 20.566 1.00 0.00 C ATOM 4 O CYS A 2 20.242 16.194 21.361 1.00 0.00 O ATOM 5 CB CYS A 2 22.716 16.531 19.890 1.00 0.00 C ATOM 6 SG CYS A 2 23.806 15.830 21.157 1.00 0.00 S ATOM 0 HA CYS A 2 21.680 18.393 19.456 1.00 0.00 H new ATOM 0 HB2 CYS A 2 22.106 15.719 19.495 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.345 16.884 19.073 1.00 0.00 H new HETATM 11 N HYP A 3 19.315 17.648 19.964 1.00 0.00 N HETATM 12 CA HYP A 3 19.350 18.919 19.192 1.00 0.00 C HETATM 13 C HYP A 3 19.561 20.146 20.122 1.00 0.00 C HETATM 14 O HYP A 3 18.602 20.619 20.696 1.00 0.00 O HETATM 15 CB HYP A 3 18.011 19.007 18.451 1.00 0.00 C HETATM 16 CG HYP A 3 17.188 17.745 18.851 1.00 0.00 C HETATM 17 CD HYP A 3 17.968 17.012 19.986 1.00 0.00 C HETATM 18 OD1 HYP A 3 17.192 16.914 17.697 1.00 0.00 O HETATM 0 HD23 HYP A 3 18.029 15.940 19.800 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.481 17.141 20.953 1.00 0.00 H new HETATM 0 HG HYP A 3 16.178 17.985 19.185 1.00 0.00 H new HETATM 0 HD1 HYP A 3 16.688 16.094 17.882 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.478 19.918 18.724 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.168 19.040 17.373 1.00 0.00 H new HETATM 0 HA HYP A 3 20.188 18.927 18.494 1.00 0.00 H new HETATM 26 N DTR A 4 20.778 20.596 20.268 1.00 0.00 N HETATM 27 CA DTR A 4 21.176 21.775 21.117 1.00 0.00 C HETATM 28 CB DTR A 4 20.083 22.906 21.131 1.00 0.00 C HETATM 29 CG DTR A 4 19.715 23.500 19.762 1.00 0.00 C HETATM 30 CD1 DTR A 4 18.947 22.894 18.842 1.00 0.00 C HETATM 31 NE1 DTR A 4 18.889 23.771 17.856 1.00 0.00 N HETATM 32 CE2 DTR A 4 19.544 24.907 18.027 1.00 0.00 C HETATM 33 CZ2 DTR A 4 19.794 26.096 17.347 1.00 0.00 C HETATM 34 CH2 DTR A 4 20.582 27.081 17.937 1.00 0.00 C HETATM 35 CZ3 DTR A 4 21.119 26.873 19.205 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.867 25.677 19.885 1.00 0.00 C HETATM 37 CD2 DTR A 4 20.081 24.704 19.288 1.00 0.00 C HETATM 38 C DTR A 4 22.458 22.361 20.512 1.00 0.00 C HETATM 39 O DTR A 4 22.558 23.458 20.008 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.736 27.643 19.668 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 19.373 26.256 16.354 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.405 19.797 20.179 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.778 28.013 17.407 1.00 0.00 H new HETATM 0 HE3 DTR A 4 21.286 25.511 20.878 1.00 0.00 H new HETATM 0 HE1 DTR A 4 18.364 23.581 17.003 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.481 21.910 18.896 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.178 22.504 21.586 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.432 23.714 21.774 1.00 0.00 H new HETATM 0 HA DTR A 4 21.309 21.431 22.143 1.00 0.00 H new ATOM 50 N GLN A 5 23.478 21.550 20.594 1.00 0.00 N ATOM 51 CA GLN A 5 24.794 21.979 20.044 1.00 0.00 C ATOM 52 C GLN A 5 24.966 21.141 18.804 1.00 0.00 C ATOM 53 O GLN A 5 25.177 19.954 18.926 1.00 0.00 O ATOM 54 CB GLN A 5 25.980 21.656 20.934 1.00 0.00 C ATOM 55 CG GLN A 5 26.062 22.608 22.110 1.00 0.00 C ATOM 56 CD GLN A 5 24.854 22.536 23.053 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.350 23.533 23.536 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.344 21.386 23.362 1.00 0.00 N ATOM 0 H GLN A 5 23.458 20.620 21.013 1.00 0.00 H new ATOM 0 HA GLN A 5 24.782 23.060 19.908 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.896 20.632 21.298 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.900 21.713 20.352 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.967 22.392 22.678 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.157 23.627 21.734 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.742 20.531 22.975 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.544 21.336 23.993 1.00 0.00 H new ATOM 67 N PRO A 6 24.898 21.718 17.638 1.00 0.00 N ATOM 68 CA PRO A 6 24.897 20.891 16.425 1.00 0.00 C ATOM 69 C PRO A 6 26.298 20.353 16.140 1.00 0.00 C ATOM 70 O PRO A 6 26.583 19.871 15.064 1.00 0.00 O ATOM 71 CB PRO A 6 24.320 21.812 15.343 1.00 0.00 C ATOM 72 CG PRO A 6 24.286 23.266 15.941 1.00 0.00 C ATOM 73 CD PRO A 6 24.810 23.176 17.396 1.00 0.00 C ATOM 0 HA PRO A 6 24.293 19.986 16.498 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.934 21.780 14.443 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.319 21.490 15.057 1.00 0.00 H new ATOM 0 HG2 PRO A 6 24.906 23.940 15.350 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.272 23.666 15.921 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.780 23.661 17.505 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.131 23.660 18.098 1.00 0.00 H new ATOM 81 N TRP A 7 27.159 20.462 17.117 1.00 0.00 N ATOM 82 CA TRP A 7 28.543 19.956 16.951 1.00 0.00 C ATOM 83 C TRP A 7 28.708 18.804 17.951 1.00 0.00 C ATOM 84 O TRP A 7 29.702 18.108 17.907 1.00 0.00 O ATOM 85 CB TRP A 7 29.571 21.065 17.276 1.00 0.00 C ATOM 86 CG TRP A 7 29.836 21.192 18.783 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.582 20.329 19.496 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.396 22.149 19.602 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.548 20.827 20.715 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.856 21.940 20.896 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.593 23.227 19.300 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.506 22.847 21.894 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.240 24.130 20.291 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.700 23.941 21.592 1.00 0.00 C ATOM 0 H TRP A 7 26.958 20.882 18.024 1.00 0.00 H new ATOM 0 HA TRP A 7 28.713 19.632 15.924 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.508 20.851 16.762 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.207 22.018 16.892 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.088 19.440 19.151 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.035 20.373 21.488 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.238 23.369 18.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.861 22.701 22.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.611 24.976 20.055 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.431 24.644 22.367 1.00 0.00 H new HETATM 105 N CY3 A 8 27.712 18.676 18.792 1.00 0.00 N HETATM 106 CA CY3 A 8 27.671 17.639 19.860 1.00 0.00 C HETATM 107 C CY3 A 8 28.434 16.358 19.529 1.00 0.00 C HETATM 108 O CY3 A 8 28.289 15.776 18.477 1.00 0.00 O HETATM 109 CB CY3 A 8 26.176 17.313 20.175 1.00 0.00 C HETATM 110 SG CY3 A 8 25.555 15.611 20.173 1.00 0.00 S HETATM 111 N1 CY3 A 8 29.255 15.869 20.401 1.00 0.00 N HETATM 0 HN12 CY3 A 8 29.771 15.014 20.193 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 29.386 16.338 21.297 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 25.963 17.726 21.161 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.573 17.871 19.459 1.00 0.00 H new HETATM 0 HA CY3 A 8 28.181 18.055 20.729 1.00 0.00 H new HETATM 0 H2 CY3 A 8 27.230 19.565 18.925 1.00 0.00 H new TER 118 CY3 A 8