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+ -135:sc= 0.281 (180deg=0) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0.731 K(o=0.73,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.341 15.079 15.965 1.00 0.00 N ATOM 2 CA GLY A 1 27.401 16.388 16.671 1.00 0.00 C ATOM 3 C GLY A 1 27.000 16.107 18.144 1.00 0.00 C ATOM 4 O GLY A 1 27.078 14.953 18.529 1.00 0.00 O ATOM 0 H1 GLY A 1 28.186 14.966 15.370 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.304 14.309 16.663 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.490 15.045 15.368 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.403 16.814 16.615 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.722 17.108 16.214 1.00 0.00 H new ATOM 10 N CYS A 2 26.635 17.123 18.905 1.00 0.00 N ATOM 11 CA CYS A 2 26.209 16.906 20.330 1.00 0.00 C ATOM 12 C CYS A 2 24.816 17.596 20.457 1.00 0.00 C ATOM 13 O CYS A 2 24.308 18.058 19.446 1.00 0.00 O ATOM 14 CB CYS A 2 27.310 17.578 21.224 1.00 0.00 C ATOM 15 SG CYS A 2 28.126 16.559 22.474 1.00 0.00 S ATOM 0 H CYS A 2 26.615 18.095 18.596 1.00 0.00 H new ATOM 0 HA CYS A 2 26.115 15.864 20.635 1.00 0.00 H new ATOM 0 HB2 CYS A 2 28.080 17.976 20.563 1.00 0.00 H new ATOM 0 HB3 CYS A 2 26.855 18.428 21.732 1.00 0.00 H new HETATM 20 N HYP A 3 24.210 17.637 21.627 1.00 0.00 N HETATM 21 CA HYP A 3 22.893 18.293 21.730 1.00 0.00 C HETATM 22 C HYP A 3 22.955 19.766 21.314 1.00 0.00 C HETATM 23 O HYP A 3 23.539 20.619 21.945 1.00 0.00 O HETATM 24 CB HYP A 3 22.462 18.163 23.218 1.00 0.00 C HETATM 25 CG HYP A 3 23.710 17.724 23.983 1.00 0.00 C HETATM 26 CD HYP A 3 24.675 17.060 22.919 1.00 0.00 C HETATM 27 OD1 HYP A 3 23.258 16.771 24.933 1.00 0.00 O HETATM 0 HD23 HYP A 3 24.594 15.973 22.926 1.00 0.00 H new HETATM 0 HD22 HYP A 3 25.719 17.304 23.116 1.00 0.00 H new HETATM 0 HG HYP A 3 24.238 18.532 24.489 1.00 0.00 H new HETATM 0 HD1 HYP A 3 24.019 16.447 25.459 1.00 0.00 H new HETATM 0 HB3 HYP A 3 22.085 19.112 23.599 1.00 0.00 H new HETATM 0 HB2 HYP A 3 21.660 17.434 23.329 1.00 0.00 H new HETATM 0 HA HYP A 3 22.177 17.820 21.058 1.00 0.00 H new HETATM 35 N DTR A 4 22.332 20.037 20.208 1.00 0.00 N HETATM 36 CA DTR A 4 22.245 21.376 19.620 1.00 0.00 C HETATM 37 CB DTR A 4 20.867 21.527 18.930 1.00 0.00 C HETATM 38 CG DTR A 4 19.697 21.434 19.969 1.00 0.00 C HETATM 39 CD1 DTR A 4 19.866 21.502 21.299 1.00 0.00 C HETATM 40 NE1 DTR A 4 18.646 21.364 21.758 1.00 0.00 N HETATM 41 CE2 DTR A 4 17.714 21.197 20.832 1.00 0.00 C HETATM 42 CZ2 DTR A 4 16.331 21.009 20.842 1.00 0.00 C HETATM 43 CH2 DTR A 4 15.621 20.869 19.639 1.00 0.00 C HETATM 44 CZ3 DTR A 4 16.355 20.927 18.449 1.00 0.00 C HETATM 45 CE3 DTR A 4 17.757 21.113 18.466 1.00 0.00 C HETATM 46 CD2 DTR A 4 18.427 21.250 19.675 1.00 0.00 C HETATM 47 C DTR A 4 23.404 21.581 18.680 1.00 0.00 C HETATM 48 O DTR A 4 23.250 21.924 17.527 1.00 0.00 O HETATM 0 HZ3 DTR A 4 15.838 20.827 17.494 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 15.798 20.971 21.792 1.00 0.00 H new HETATM 0 HH2 DTR A 4 14.541 20.721 19.632 1.00 0.00 H new HETATM 0 HE3 DTR A 4 18.313 21.149 17.529 1.00 0.00 H new HETATM 0 HE1 DTR A 4 18.430 21.384 22.755 1.00 0.00 H new HETATM 0 HD1 DTR A 4 20.791 21.638 21.860 1.00 0.00 H new HETATM 0 HB3 DTR A 4 20.820 22.485 18.411 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.749 20.750 18.175 1.00 0.00 H new HETATM 0 HA DTR A 4 22.315 22.152 20.382 1.00 0.00 H new HETATM 0 H DTR A 4 21.550 19.388 20.117 1.00 0.00 H new ATOM 59 N GLN A 5 24.593 21.348 19.175 1.00 0.00 N ATOM 60 CA GLN A 5 25.827 21.529 18.327 1.00 0.00 C ATOM 61 C GLN A 5 26.910 20.469 18.568 1.00 0.00 C ATOM 62 O GLN A 5 26.824 19.727 19.521 1.00 0.00 O ATOM 63 CB GLN A 5 26.385 22.951 18.605 1.00 0.00 C ATOM 64 CG GLN A 5 25.391 23.922 19.270 1.00 0.00 C ATOM 65 CD GLN A 5 26.082 25.241 19.533 1.00 0.00 C ATOM 66 OE1 GLN A 5 26.630 25.866 18.644 1.00 0.00 O ATOM 67 NE2 GLN A 5 26.014 25.738 20.723 1.00 0.00 N ATOM 0 H GLN A 5 24.770 21.039 20.131 1.00 0.00 H new ATOM 0 HA GLN A 5 25.540 21.407 17.283 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.264 22.862 19.243 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.718 23.385 17.662 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.526 24.074 18.625 1.00 0.00 H new ATOM 0 HG3 GLN A 5 25.021 23.499 20.204 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.555 25.215 21.469 1.00 0.00 H new ATOM 0 HE22 GLN A 5 26.419 26.654 20.917 1.00 0.00 H new ATOM 76 N PRO A 6 27.921 20.421 17.728 1.00 0.00 N ATOM 77 CA PRO A 6 29.083 19.517 17.927 1.00 0.00 C ATOM 78 C PRO A 6 29.972 19.848 19.165 1.00 0.00 C ATOM 79 O PRO A 6 30.097 19.049 20.069 1.00 0.00 O ATOM 80 CB PRO A 6 29.911 19.603 16.641 1.00 0.00 C ATOM 81 CG PRO A 6 29.357 20.820 15.828 1.00 0.00 C ATOM 82 CD PRO A 6 28.043 21.252 16.488 1.00 0.00 C ATOM 0 HA PRO A 6 28.708 18.514 18.132 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.968 19.740 16.870 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.826 18.682 16.064 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.075 21.640 15.828 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.191 20.543 14.787 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.057 22.315 16.729 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.197 21.087 15.821 1.00 0.00 H new ATOM 90 N TRP A 7 30.555 21.003 19.106 1.00 0.00 N ATOM 91 CA TRP A 7 31.421 21.452 20.204 1.00 0.00 C ATOM 92 C TRP A 7 30.711 21.482 21.573 1.00 0.00 C ATOM 93 O TRP A 7 30.158 22.490 21.975 1.00 0.00 O ATOM 94 CB TRP A 7 32.001 22.922 19.830 1.00 0.00 C ATOM 95 CG TRP A 7 30.910 23.988 19.767 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.948 24.006 18.901 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.798 25.038 20.583 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.266 25.064 19.194 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.726 25.763 20.221 1.00 0.00 C ATOM 100 CE3 TRP A 7 31.552 25.486 21.687 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.358 26.906 20.878 1.00 0.00 C ATOM 102 CZ3 TRP A 7 31.231 26.642 22.379 1.00 0.00 C ATOM 103 CH2 TRP A 7 30.135 27.347 21.976 1.00 0.00 C ATOM 0 H TRP A 7 30.464 21.660 18.331 1.00 0.00 H new ATOM 0 HA TRP A 7 32.230 20.729 20.310 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.745 23.213 20.571 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.511 22.873 18.868 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.758 23.295 18.110 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.434 25.341 18.672 1.00 0.00 H new ATOM 0 HE3 TRP A 7 32.408 24.909 22.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.488 27.463 20.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 31.831 26.975 23.213 1.00 0.00 H new ATOM 0 HH2 TRP A 7 29.857 28.250 22.499 1.00 0.00 H new HETATM 114 N CY3 A 8 30.778 20.393 22.283 1.00 0.00 N HETATM 115 CA CY3 A 8 30.124 20.333 23.619 1.00 0.00 C HETATM 116 C CY3 A 8 31.256 20.490 24.624 1.00 0.00 C HETATM 117 O CY3 A 8 32.407 20.237 24.363 1.00 0.00 O HETATM 118 CB CY3 A 8 29.377 18.960 23.826 1.00 0.00 C HETATM 119 SG CY3 A 8 29.868 17.557 22.783 1.00 0.00 S HETATM 120 N1 CY3 A 8 30.993 20.931 25.788 1.00 0.00 N HETATM 0 HN12 CY3 A 8 31.741 21.042 26.472 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 30.034 21.174 26.037 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 29.506 18.663 24.867 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 28.312 19.133 23.673 1.00 0.00 H new HETATM 0 HA CY3 A 8 29.367 21.109 23.732 1.00 0.00 H new TER 127 CY3 A 8