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= -0.842 X(o=-0.84,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 22.544 16.786 21.370 1.00 0.00 N ATOM 2 CA CYS A 2 21.674 17.527 20.414 1.00 0.00 C ATOM 3 C CYS A 2 20.211 17.052 20.605 1.00 0.00 C ATOM 4 O CYS A 2 20.022 16.034 21.247 1.00 0.00 O ATOM 5 CB CYS A 2 22.188 17.231 18.977 1.00 0.00 C ATOM 6 SG CYS A 2 23.482 15.982 18.756 1.00 0.00 S ATOM 0 HA CYS A 2 21.706 18.603 20.587 1.00 0.00 H new ATOM 0 HB2 CYS A 2 21.331 16.929 18.375 1.00 0.00 H new ATOM 0 HB3 CYS A 2 22.557 18.167 18.559 1.00 0.00 H new HETATM 11 N HYP A 3 19.228 17.751 20.073 1.00 0.00 N HETATM 12 CA HYP A 3 19.366 19.036 19.316 1.00 0.00 C HETATM 13 C HYP A 3 19.635 20.206 20.277 1.00 0.00 C HETATM 14 O HYP A 3 18.747 20.580 21.013 1.00 0.00 O HETATM 15 CB HYP A 3 18.042 19.226 18.555 1.00 0.00 C HETATM 16 CG HYP A 3 17.037 18.244 19.222 1.00 0.00 C HETATM 17 CD HYP A 3 17.820 17.300 20.186 1.00 0.00 C HETATM 18 OD1 HYP A 3 16.538 17.438 18.166 1.00 0.00 O HETATM 0 HD23 HYP A 3 17.712 16.255 19.895 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.456 17.385 21.210 1.00 0.00 H new HETATM 0 HG HYP A 3 16.256 18.775 19.766 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.895 16.791 18.524 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.692 20.256 18.627 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.163 19.004 17.495 1.00 0.00 H new HETATM 0 HA HYP A 3 20.210 19.007 18.626 1.00 0.00 H new HETATM 26 N DTR A 4 20.839 20.712 20.270 1.00 0.00 N HETATM 27 CA DTR A 4 21.280 21.860 21.124 1.00 0.00 C HETATM 28 CB DTR A 4 20.159 22.945 21.335 1.00 0.00 C HETATM 29 CG DTR A 4 19.542 23.538 20.056 1.00 0.00 C HETATM 30 CD1 DTR A 4 18.599 22.935 19.314 1.00 0.00 C HETATM 31 NE1 DTR A 4 18.359 23.790 18.338 1.00 0.00 N HETATM 32 CE2 DTR A 4 19.053 24.918 18.353 1.00 0.00 C HETATM 33 CZ2 DTR A 4 19.190 26.093 17.623 1.00 0.00 C HETATM 34 CH2 DTR A 4 20.098 27.070 18.037 1.00 0.00 C HETATM 35 CZ3 DTR A 4 20.870 26.871 19.180 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.730 25.690 19.909 1.00 0.00 C HETATM 37 CD2 DTR A 4 19.823 24.727 19.492 1.00 0.00 C HETATM 38 C DTR A 4 22.438 22.511 20.370 1.00 0.00 C HETATM 39 O DTR A 4 22.383 23.520 19.697 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.579 27.634 19.502 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 18.589 26.252 16.728 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.485 19.950 20.067 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.203 27.991 17.464 1.00 0.00 H new HETATM 0 HE3 DTR A 4 21.331 25.525 20.803 1.00 0.00 H new HETATM 0 HE1 DTR A 4 17.674 23.592 17.609 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.137 21.962 19.480 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.359 22.501 21.928 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.578 23.761 21.924 1.00 0.00 H new HETATM 0 HA DTR A 4 21.545 21.489 22.114 1.00 0.00 H new ATOM 50 N GLN A 5 23.537 21.828 20.509 1.00 0.00 N ATOM 51 CA GLN A 5 24.783 22.293 19.855 1.00 0.00 C ATOM 52 C GLN A 5 24.986 21.371 18.666 1.00 0.00 C ATOM 53 O GLN A 5 25.140 20.185 18.868 1.00 0.00 O ATOM 54 CB GLN A 5 25.988 22.135 20.755 1.00 0.00 C ATOM 55 CG GLN A 5 26.056 23.268 21.755 1.00 0.00 C ATOM 56 CD GLN A 5 24.805 23.381 22.619 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.172 24.414 22.676 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.404 22.360 23.305 1.00 0.00 N ATOM 0 H GLN A 5 23.624 20.967 21.049 1.00 0.00 H new ATOM 0 HA GLN A 5 24.691 23.347 19.595 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.934 21.181 21.280 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.898 22.117 20.155 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.923 23.124 22.399 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.208 24.206 21.222 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.925 21.484 23.268 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.567 22.431 23.883 1.00 0.00 H new ATOM 67 N PRO A 6 24.996 21.894 17.466 1.00 0.00 N ATOM 68 CA PRO A 6 25.001 21.018 16.288 1.00 0.00 C ATOM 69 C PRO A 6 26.398 20.400 16.061 1.00 0.00 C ATOM 70 O PRO A 6 26.717 19.917 14.989 1.00 0.00 O ATOM 71 CB PRO A 6 24.495 21.930 15.166 1.00 0.00 C ATOM 72 CG PRO A 6 24.646 23.414 15.663 1.00 0.00 C ATOM 73 CD PRO A 6 24.999 23.346 17.165 1.00 0.00 C ATOM 0 HA PRO A 6 24.366 20.137 16.374 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.069 21.771 14.253 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.454 21.708 14.931 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.427 23.931 15.105 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.721 23.970 15.508 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.972 23.794 17.368 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.269 23.881 17.772 1.00 0.00 H new ATOM 81 N TRP A 7 27.199 20.459 17.092 1.00 0.00 N ATOM 82 CA TRP A 7 28.567 19.877 17.014 1.00 0.00 C ATOM 83 C TRP A 7 28.665 18.803 18.086 1.00 0.00 C ATOM 84 O TRP A 7 29.687 18.167 18.231 1.00 0.00 O ATOM 85 CB TRP A 7 29.619 20.965 17.279 1.00 0.00 C ATOM 86 CG TRP A 7 29.820 21.291 18.766 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.525 20.529 19.625 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.392 22.370 19.429 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.482 21.209 20.751 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.820 22.347 20.746 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.625 23.406 18.950 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.481 23.392 21.600 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.279 24.455 19.793 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.709 24.450 21.119 1.00 0.00 C ATOM 0 H TRP A 7 26.962 20.887 17.987 1.00 0.00 H new ATOM 0 HA TRP A 7 28.748 19.459 16.024 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.571 20.646 16.856 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.326 21.875 16.755 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.011 19.583 19.434 1.00 0.00 H new ATOM 0 HE1 TRP A 7 30.943 20.868 21.594 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.293 23.404 17.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.813 23.384 22.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.678 25.272 19.422 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.444 25.266 21.775 1.00 0.00 H new HETATM 105 N CY3 A 8 27.571 18.653 18.773 1.00 0.00 N HETATM 106 CA CY3 A 8 27.426 17.691 19.882 1.00 0.00 C HETATM 107 C CY3 A 8 28.291 16.428 19.816 1.00 0.00 C HETATM 108 O CY3 A 8 29.089 16.140 20.686 1.00 0.00 O HETATM 109 CB CY3 A 8 25.937 17.310 19.938 1.00 0.00 C HETATM 110 SG CY3 A 8 25.145 17.043 18.330 1.00 0.00 S HETATM 111 N1 CY3 A 8 28.162 15.632 18.806 1.00 0.00 N HETATM 0 HN12 CY3 A 8 28.730 14.787 18.747 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 27.492 15.849 18.068 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 25.834 16.401 20.531 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.397 18.097 20.464 1.00 0.00 H new HETATM 0 HA CY3 A 8 27.788 18.189 20.781 1.00 0.00 H new HETATM 0 H2 CY3 A 8 27.019 19.511 18.766 1.00 0.00 H new TER 118 CY3 A 8