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= -0.88 X(o=-0.88,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 22.626 16.692 21.247 1.00 0.00 N ATOM 2 CA CYS A 2 21.687 17.443 20.361 1.00 0.00 C ATOM 3 C CYS A 2 20.229 16.999 20.605 1.00 0.00 C ATOM 4 O CYS A 2 20.031 15.997 21.269 1.00 0.00 O ATOM 5 CB CYS A 2 22.101 17.173 18.897 1.00 0.00 C ATOM 6 SG CYS A 2 23.491 16.050 18.612 1.00 0.00 S ATOM 0 HA CYS A 2 21.740 18.510 20.578 1.00 0.00 H new ATOM 0 HB2 CYS A 2 21.234 16.774 18.371 1.00 0.00 H new ATOM 0 HB3 CYS A 2 22.342 18.130 18.434 1.00 0.00 H new HETATM 11 N HYP A 3 19.255 17.710 20.082 1.00 0.00 N HETATM 12 CA HYP A 3 19.396 19.007 19.349 1.00 0.00 C HETATM 13 C HYP A 3 19.679 20.206 20.281 1.00 0.00 C HETATM 14 O HYP A 3 18.783 20.589 21.004 1.00 0.00 O HETATM 15 CB HYP A 3 18.069 19.209 18.591 1.00 0.00 C HETATM 16 CG HYP A 3 17.063 18.190 19.220 1.00 0.00 C HETATM 17 CD HYP A 3 17.843 17.256 20.179 1.00 0.00 C HETATM 18 OD1 HYP A 3 16.612 17.386 18.140 1.00 0.00 O HETATM 0 HD23 HYP A 3 17.742 16.212 19.884 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.470 17.336 21.200 1.00 0.00 H new HETATM 0 HG HYP A 3 16.255 18.694 19.750 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.974 16.720 18.472 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.709 20.232 18.698 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.196 19.026 17.524 1.00 0.00 H new HETATM 0 HA HYP A 3 20.255 18.962 18.680 1.00 0.00 H new HETATM 26 N DTR A 4 20.879 20.735 20.274 1.00 0.00 N HETATM 27 CA DTR A 4 21.289 21.918 21.119 1.00 0.00 C HETATM 28 CB DTR A 4 20.135 22.956 21.291 1.00 0.00 C HETATM 29 CG DTR A 4 19.648 23.575 19.974 1.00 0.00 C HETATM 30 CD1 DTR A 4 18.967 22.934 19.012 1.00 0.00 C HETATM 31 NE1 DTR A 4 18.774 23.853 18.087 1.00 0.00 N HETATM 32 CE2 DTR A 4 19.261 25.060 18.335 1.00 0.00 C HETATM 33 CZ2 DTR A 4 19.341 26.326 17.760 1.00 0.00 C HETATM 34 CH2 DTR A 4 19.981 27.365 18.436 1.00 0.00 C HETATM 35 CZ3 DTR A 4 20.547 27.132 19.688 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.472 25.863 20.263 1.00 0.00 C HETATM 37 CD2 DTR A 4 19.829 24.844 19.582 1.00 0.00 C HETATM 38 C DTR A 4 22.441 22.609 20.375 1.00 0.00 C HETATM 39 O DTR A 4 22.374 23.657 19.759 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.049 27.942 20.218 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 18.902 26.506 16.779 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.546 19.986 20.087 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.038 28.356 17.986 1.00 0.00 H new HETATM 0 HE3 DTR A 4 20.916 25.676 21.241 1.00 0.00 H new HETATM 0 HE1 DTR A 4 18.274 23.645 17.223 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.647 21.892 18.998 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.294 22.469 21.784 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.474 23.754 21.952 1.00 0.00 H new HETATM 0 HA DTR A 4 21.566 21.565 22.113 1.00 0.00 H new ATOM 50 N GLN A 5 23.537 21.912 20.472 1.00 0.00 N ATOM 51 CA GLN A 5 24.795 22.382 19.839 1.00 0.00 C ATOM 52 C GLN A 5 25.007 21.434 18.693 1.00 0.00 C ATOM 53 O GLN A 5 25.158 20.256 18.938 1.00 0.00 O ATOM 54 CB GLN A 5 25.969 22.259 20.782 1.00 0.00 C ATOM 55 CG GLN A 5 26.011 23.464 21.702 1.00 0.00 C ATOM 56 CD GLN A 5 24.711 23.638 22.484 1.00 0.00 C ATOM 57 OE1 GLN A 5 23.969 24.570 22.253 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.393 22.784 23.405 1.00 0.00 N ATOM 0 H GLN A 5 23.614 21.025 20.970 1.00 0.00 H new ATOM 0 HA GLN A 5 24.723 23.429 19.546 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.883 21.344 21.368 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.898 22.189 20.216 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.841 23.357 22.400 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.202 24.362 21.114 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.010 21.997 23.606 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.525 22.898 23.929 1.00 0.00 H new ATOM 67 N PRO A 6 25.031 21.902 17.482 1.00 0.00 N ATOM 68 CA PRO A 6 24.976 20.977 16.333 1.00 0.00 C ATOM 69 C PRO A 6 26.339 20.291 16.131 1.00 0.00 C ATOM 70 O PRO A 6 26.561 19.638 15.130 1.00 0.00 O ATOM 71 CB PRO A 6 24.520 21.867 15.167 1.00 0.00 C ATOM 72 CG PRO A 6 24.747 23.355 15.599 1.00 0.00 C ATOM 73 CD PRO A 6 25.107 23.339 17.109 1.00 0.00 C ATOM 0 HA PRO A 6 24.288 20.141 16.456 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.087 21.638 14.265 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.469 21.690 14.937 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.549 23.808 15.016 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.850 23.949 15.423 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.103 23.745 17.286 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.409 23.940 17.692 1.00 0.00 H new ATOM 81 N TRP A 7 27.214 20.473 17.089 1.00 0.00 N ATOM 82 CA TRP A 7 28.569 19.844 17.004 1.00 0.00 C ATOM 83 C TRP A 7 28.634 18.777 18.089 1.00 0.00 C ATOM 84 O TRP A 7 29.635 18.108 18.248 1.00 0.00 O ATOM 85 CB TRP A 7 29.654 20.896 17.268 1.00 0.00 C ATOM 86 CG TRP A 7 29.826 21.238 18.765 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.500 20.479 19.654 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.394 22.334 19.401 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.436 21.181 20.778 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.786 22.329 20.729 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.655 23.372 18.897 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.441 23.394 21.559 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.300 24.445 19.710 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.699 24.454 21.045 1.00 0.00 C ATOM 0 H TRP A 7 27.049 21.030 17.927 1.00 0.00 H new ATOM 0 HA TRP A 7 28.733 19.418 16.014 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.604 20.534 16.874 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.408 21.806 16.721 1.00 0.00 H new ATOM 0 HD1 TRP A 7 30.979 19.525 19.489 1.00 0.00 H new ATOM 0 HE1 TRP A 7 30.869 20.849 21.640 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.346 23.358 17.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.747 23.397 22.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.720 25.263 19.309 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.432 25.284 21.682 1.00 0.00 H new HETATM 105 N CY3 A 8 27.540 18.679 18.791 1.00 0.00 N HETATM 106 CA CY3 A 8 27.351 17.733 19.910 1.00 0.00 C HETATM 107 C CY3 A 8 28.162 16.431 19.801 1.00 0.00 C HETATM 108 O CY3 A 8 28.780 15.966 20.738 1.00 0.00 O HETATM 109 CB CY3 A 8 25.851 17.409 19.975 1.00 0.00 C HETATM 110 SG CY3 A 8 25.045 17.305 18.358 1.00 0.00 S HETATM 111 N1 CY3 A 8 28.182 15.814 18.666 1.00 0.00 N HETATM 0 HN12 CY3 A 8 28.712 14.948 18.565 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 27.668 16.193 17.871 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 25.718 16.461 20.497 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.351 18.174 20.570 1.00 0.00 H new HETATM 0 HA CY3 A 8 27.721 18.214 20.816 1.00 0.00 H new HETATM 0 H2 CY3 A 8 27.039 19.568 18.784 1.00 0.00 H new TER 118 CY3 A 8