USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 57 hydrogens (22 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 DTY H2 : A 4 DTY N : A 3 HYP C :(H bumps) USER MOD NoAdj-H: A 4 DTY H : A 4 DTY N : A 3 HYP C :(H bumps) USER MOD NoAdj-H: A 8 CY3 H2 : A 8 CY3 N : A 7 LYS C :(H bumps) USER MOD NoAdj-H: A 8 CY3 H : A 8 CY3 N : A 7 LYS C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.263 (180deg=0.00375) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 4 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.16 K(o=-1.2,f=-2!) USER MOD Single : A 7 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.337) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.526 16.782 24.180 1.00 0.00 N ATOM 2 CA GLY A 1 20.283 16.158 22.850 1.00 0.00 C ATOM 3 C GLY A 1 20.303 17.306 21.838 1.00 0.00 C ATOM 4 O GLY A 1 20.901 18.309 22.179 1.00 0.00 O ATOM 0 H1 GLY A 1 21.340 16.322 24.636 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.725 17.795 24.057 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.683 16.665 24.778 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.051 15.420 22.619 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.325 15.638 22.832 1.00 0.00 H new ATOM 10 N CYS A 2 19.695 17.141 20.686 1.00 0.00 N ATOM 11 CA CYS A 2 19.669 18.224 19.655 1.00 0.00 C ATOM 12 C CYS A 2 18.186 18.639 19.451 1.00 0.00 C ATOM 13 O CYS A 2 17.336 17.796 19.672 1.00 0.00 O ATOM 14 CB CYS A 2 20.263 17.651 18.339 1.00 0.00 C ATOM 15 SG CYS A 2 21.792 16.683 18.425 1.00 0.00 S ATOM 0 H CYS A 2 19.208 16.287 20.414 1.00 0.00 H new ATOM 0 HA CYS A 2 20.253 19.093 19.959 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.500 17.024 17.877 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.439 18.488 17.664 1.00 0.00 H new HETATM 20 N HYP A 3 17.883 19.853 19.039 1.00 0.00 N HETATM 21 CA HYP A 3 18.865 20.905 18.650 1.00 0.00 C HETATM 22 C HYP A 3 19.673 21.481 19.817 1.00 0.00 C HETATM 23 O HYP A 3 19.706 20.966 20.918 1.00 0.00 O HETATM 24 CB HYP A 3 18.049 21.991 17.938 1.00 0.00 C HETATM 25 CG HYP A 3 16.582 21.763 18.371 1.00 0.00 C HETATM 26 CD HYP A 3 16.475 20.295 18.912 1.00 0.00 C HETATM 27 OD1 HYP A 3 15.862 21.858 17.145 1.00 0.00 O HETATM 0 HD23 HYP A 3 15.917 19.657 18.226 1.00 0.00 H new HETATM 0 HD22 HYP A 3 15.958 20.260 19.871 1.00 0.00 H new HETATM 0 HG HYP A 3 16.223 22.455 19.133 1.00 0.00 H new HETATM 0 HD1 HYP A 3 14.906 21.724 17.316 1.00 0.00 H new HETATM 0 HB3 HYP A 3 18.391 22.987 18.221 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.154 21.914 16.856 1.00 0.00 H new HETATM 0 HA HYP A 3 19.629 20.469 18.007 1.00 0.00 H new HETATM 35 N DTY A 4 20.307 22.577 19.505 1.00 0.00 N HETATM 36 CA DTY A 4 21.191 23.407 20.377 1.00 0.00 C HETATM 37 C DTY A 4 22.426 22.992 21.173 1.00 0.00 C HETATM 38 O DTY A 4 22.832 23.640 22.113 1.00 0.00 O HETATM 39 CB DTY A 4 20.198 24.265 21.269 1.00 0.00 C HETATM 40 CG DTY A 4 19.839 25.465 20.392 1.00 0.00 C HETATM 41 CD1 DTY A 4 18.667 25.485 19.673 1.00 0.00 C HETATM 42 CD2 DTY A 4 20.702 26.541 20.304 1.00 0.00 C HETATM 43 CE1 DTY A 4 18.366 26.555 18.873 1.00 0.00 C HETATM 44 CE2 DTY A 4 20.408 27.603 19.488 1.00 0.00 C HETATM 45 CZ DTY A 4 19.239 27.615 18.779 1.00 0.00 C HETATM 46 OH DTY A 4 18.919 28.671 17.960 1.00 0.00 O HETATM 0 HH DTY A 4 19.631 29.343 17.999 1.00 0.00 H new HETATM 0 HE2 DTY A 4 21.105 28.437 19.405 1.00 0.00 H new HETATM 0 HE1 DTY A 4 17.433 26.567 18.309 1.00 0.00 H new HETATM 0 HD2 DTY A 4 21.623 26.545 20.887 1.00 0.00 H new HETATM 0 HD1 DTY A 4 17.975 24.646 19.740 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.311 23.692 21.540 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.671 24.580 22.199 1.00 0.00 H new HETATM 0 HA DTY A 4 21.822 23.850 19.606 1.00 0.00 H new ATOM 56 N ASN A 5 23.014 21.911 20.733 1.00 0.00 N ATOM 57 CA ASN A 5 24.240 21.394 21.410 1.00 0.00 C ATOM 58 C ASN A 5 25.268 21.718 20.355 1.00 0.00 C ATOM 59 O ASN A 5 25.123 21.281 19.234 1.00 0.00 O ATOM 60 CB ASN A 5 24.247 19.897 21.579 1.00 0.00 C ATOM 61 CG ASN A 5 25.565 19.441 22.193 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.034 20.003 23.163 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.237 18.448 21.686 1.00 0.00 N ATOM 0 H ASN A 5 22.698 21.363 19.933 1.00 0.00 H new ATOM 0 HA ASN A 5 24.370 21.809 22.409 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.416 19.592 22.216 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.102 19.414 20.613 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.124 18.167 22.103 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.876 17.951 20.872 1.00 0.00 H new ATOM 70 N PRO A 6 26.301 22.455 20.679 1.00 0.00 N ATOM 71 CA PRO A 6 27.162 23.030 19.617 1.00 0.00 C ATOM 72 C PRO A 6 28.001 21.999 18.900 1.00 0.00 C ATOM 73 O PRO A 6 28.819 22.299 18.053 1.00 0.00 O ATOM 74 CB PRO A 6 28.007 24.055 20.310 1.00 0.00 C ATOM 75 CG PRO A 6 27.835 23.860 21.856 1.00 0.00 C ATOM 76 CD PRO A 6 26.726 22.815 22.058 1.00 0.00 C ATOM 0 HA PRO A 6 26.554 23.465 18.824 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.053 23.942 20.026 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.704 25.060 20.017 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.768 23.524 22.308 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.569 24.802 22.336 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.095 21.944 22.600 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.896 23.223 22.636 1.00 0.00 H new ATOM 84 N LYS A 7 27.761 20.804 19.296 1.00 0.00 N ATOM 85 CA LYS A 7 28.487 19.652 18.699 1.00 0.00 C ATOM 86 C LYS A 7 27.516 18.726 17.967 1.00 0.00 C ATOM 87 O LYS A 7 27.885 17.633 17.574 1.00 0.00 O ATOM 88 CB LYS A 7 29.221 18.913 19.850 1.00 0.00 C ATOM 89 CG LYS A 7 30.273 19.855 20.512 1.00 0.00 C ATOM 90 CD LYS A 7 31.670 19.603 19.853 1.00 0.00 C ATOM 91 CE LYS A 7 32.688 20.756 20.114 1.00 0.00 C ATOM 92 NZ LYS A 7 32.339 21.544 21.331 1.00 0.00 N ATOM 0 H LYS A 7 27.084 20.559 20.019 1.00 0.00 H new ATOM 0 HA LYS A 7 29.211 19.994 17.960 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.500 18.580 20.596 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.714 18.021 19.463 1.00 0.00 H new ATOM 0 HG2 LYS A 7 29.979 20.897 20.384 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.324 19.668 21.585 1.00 0.00 H new ATOM 0 HD2 LYS A 7 32.082 18.669 20.236 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.540 19.477 18.778 1.00 0.00 H new ATOM 0 HE2 LYS A 7 33.688 20.338 20.227 1.00 0.00 H new ATOM 0 HE3 LYS A 7 32.715 21.418 19.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 33.165 22.098 21.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 31.551 22.188 21.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.057 20.897 22.095 1.00 0.00 H new HETATM 106 N CY3 A 8 26.306 19.187 17.770 1.00 0.00 N HETATM 107 CA CY3 A 8 25.303 18.321 17.058 1.00 0.00 C HETATM 108 C CY3 A 8 25.480 18.521 15.550 1.00 0.00 C HETATM 109 O CY3 A 8 26.048 19.490 15.082 1.00 0.00 O HETATM 110 CB CY3 A 8 23.862 18.721 17.466 1.00 0.00 C HETATM 111 SG CY3 A 8 23.197 18.022 18.994 1.00 0.00 S HETATM 112 N1 CY3 A 8 25.014 17.616 14.753 1.00 0.00 N HETATM 0 HN12 CY3 A 8 25.117 17.723 13.744 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 24.543 16.795 15.133 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 23.827 19.807 17.551 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.193 18.443 16.651 1.00 0.00 H new HETATM 0 HA CY3 A 8 25.462 17.277 17.327 1.00 0.00 H new TER 119 CY3 A 8