USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) 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= -1.76 K(o=-1.8,f=-8.9!) USER MOD Single : A 7 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.154) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.964 15.869 23.340 1.00 0.00 N ATOM 2 CA GLY A 1 19.884 16.877 23.418 1.00 0.00 C ATOM 3 C GLY A 1 20.104 17.879 22.289 1.00 0.00 C ATOM 4 O GLY A 1 20.772 18.879 22.494 1.00 0.00 O ATOM 0 H1 GLY A 1 20.841 15.169 24.100 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.925 15.389 22.418 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.886 16.339 23.448 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.908 16.401 23.322 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.899 17.380 24.385 1.00 0.00 H new ATOM 10 N CYS A 2 19.574 17.590 21.127 1.00 0.00 N ATOM 11 CA CYS A 2 19.718 18.490 19.931 1.00 0.00 C ATOM 12 C CYS A 2 18.289 18.582 19.319 1.00 0.00 C ATOM 13 O CYS A 2 17.600 17.582 19.408 1.00 0.00 O ATOM 14 CB CYS A 2 20.727 17.838 18.982 1.00 0.00 C ATOM 15 SG CYS A 2 22.377 17.556 19.680 1.00 0.00 S ATOM 0 H CYS A 2 19.032 16.745 20.949 1.00 0.00 H new ATOM 0 HA CYS A 2 20.085 19.491 20.157 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.323 16.882 18.650 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.827 18.467 18.097 1.00 0.00 H new HETATM 20 N HYP A 3 17.851 19.680 18.740 1.00 0.00 N HETATM 21 CA HYP A 3 18.631 20.942 18.532 1.00 0.00 C HETATM 22 C HYP A 3 19.211 21.560 19.808 1.00 0.00 C HETATM 23 O HYP A 3 18.761 21.304 20.905 1.00 0.00 O HETATM 24 CB HYP A 3 17.655 21.928 17.811 1.00 0.00 C HETATM 25 CG HYP A 3 16.357 21.156 17.524 1.00 0.00 C HETATM 26 CD HYP A 3 16.450 19.757 18.207 1.00 0.00 C HETATM 27 OD1 HYP A 3 16.343 20.906 16.123 1.00 0.00 O HETATM 0 HD23 HYP A 3 16.254 18.956 17.495 1.00 0.00 H new HETATM 0 HD22 HYP A 3 15.717 19.659 19.007 1.00 0.00 H new HETATM 0 HG HYP A 3 15.487 21.711 17.874 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.531 20.411 15.887 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.455 22.797 18.437 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.096 22.297 16.885 1.00 0.00 H new HETATM 0 HA HYP A 3 19.519 20.720 17.940 1.00 0.00 H new HETATM 35 N DTY A 4 20.223 22.350 19.569 1.00 0.00 N HETATM 36 CA DTY A 4 21.073 23.141 20.526 1.00 0.00 C HETATM 37 C DTY A 4 22.258 22.732 21.405 1.00 0.00 C HETATM 38 O DTY A 4 22.452 23.135 22.546 1.00 0.00 O HETATM 39 CB DTY A 4 20.100 24.073 21.408 1.00 0.00 C HETATM 40 CG DTY A 4 20.399 25.454 20.793 1.00 0.00 C HETATM 41 CD1 DTY A 4 19.704 26.005 19.727 1.00 0.00 C HETATM 42 CD2 DTY A 4 21.458 26.185 21.325 1.00 0.00 C HETATM 43 CE1 DTY A 4 20.072 27.250 19.220 1.00 0.00 C HETATM 44 CE2 DTY A 4 21.818 27.419 20.817 1.00 0.00 C HETATM 45 CZ DTY A 4 21.135 27.969 19.762 1.00 0.00 C HETATM 46 OH DTY A 4 21.503 29.197 19.248 1.00 0.00 O HETATM 0 HH DTY A 4 22.264 29.549 19.755 1.00 0.00 H new HETATM 0 HE2 DTY A 4 22.654 27.961 21.259 1.00 0.00 H new HETATM 0 HE1 DTY A 4 19.516 27.670 18.382 1.00 0.00 H new HETATM 0 HD2 DTY A 4 22.018 25.773 22.164 1.00 0.00 H new HETATM 0 HD1 DTY A 4 18.868 25.463 19.285 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.052 23.792 21.305 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.338 24.032 22.471 1.00 0.00 H new HETATM 0 HA DTY A 4 21.724 23.494 19.726 1.00 0.00 H new ATOM 56 N ASN A 5 23.025 21.888 20.768 1.00 0.00 N ATOM 57 CA ASN A 5 24.269 21.330 21.370 1.00 0.00 C ATOM 58 C ASN A 5 25.253 21.647 20.254 1.00 0.00 C ATOM 59 O ASN A 5 25.090 21.110 19.175 1.00 0.00 O ATOM 60 CB ASN A 5 24.278 19.830 21.531 1.00 0.00 C ATOM 61 CG ASN A 5 25.691 19.336 21.872 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.550 20.090 22.281 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.007 18.090 21.740 1.00 0.00 N ATOM 0 H ASN A 5 22.833 21.552 19.824 1.00 0.00 H new ATOM 0 HA ASN A 5 24.445 21.729 22.369 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.584 19.538 22.319 1.00 0.00 H new ATOM 0 HB3 ASN A 5 23.933 19.357 20.612 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.948 17.775 21.976 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.316 17.422 21.399 1.00 0.00 H new ATOM 70 N PRO A 6 26.238 22.461 20.462 1.00 0.00 N ATOM 71 CA PRO A 6 27.090 22.934 19.351 1.00 0.00 C ATOM 72 C PRO A 6 27.917 21.822 18.732 1.00 0.00 C ATOM 73 O PRO A 6 28.536 21.978 17.698 1.00 0.00 O ATOM 74 CB PRO A 6 27.941 24.020 19.939 1.00 0.00 C ATOM 75 CG PRO A 6 27.649 24.091 21.471 1.00 0.00 C ATOM 76 CD PRO A 6 26.613 23.001 21.789 1.00 0.00 C ATOM 0 HA PRO A 6 26.487 23.304 18.522 1.00 0.00 H new ATOM 0 HB2 PRO A 6 28.997 23.814 19.762 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.719 24.976 19.465 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.562 23.932 22.044 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.268 25.075 21.745 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.033 22.226 22.430 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.749 23.412 22.311 1.00 0.00 H new ATOM 84 N LYS A 7 27.871 20.722 19.400 1.00 0.00 N ATOM 85 CA LYS A 7 28.649 19.542 18.904 1.00 0.00 C ATOM 86 C LYS A 7 27.792 18.720 17.927 1.00 0.00 C ATOM 87 O LYS A 7 28.274 17.775 17.318 1.00 0.00 O ATOM 88 CB LYS A 7 29.060 18.688 20.116 1.00 0.00 C ATOM 89 CG LYS A 7 30.482 19.109 20.621 1.00 0.00 C ATOM 90 CD LYS A 7 31.579 18.486 19.685 1.00 0.00 C ATOM 91 CE LYS A 7 32.876 18.140 20.468 1.00 0.00 C ATOM 92 NZ LYS A 7 33.314 19.281 21.317 1.00 0.00 N ATOM 0 H LYS A 7 27.340 20.574 20.258 1.00 0.00 H new ATOM 0 HA LYS A 7 29.540 19.874 18.372 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.332 18.808 20.918 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.062 17.633 19.842 1.00 0.00 H new ATOM 0 HG2 LYS A 7 30.570 20.195 20.628 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.630 18.771 21.647 1.00 0.00 H new ATOM 0 HD2 LYS A 7 31.187 17.584 19.215 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.814 19.187 18.884 1.00 0.00 H new ATOM 0 HE2 LYS A 7 32.704 17.264 21.093 1.00 0.00 H new ATOM 0 HE3 LYS A 7 33.669 17.880 19.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 34.271 19.096 21.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 33.321 20.153 20.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.656 19.392 22.115 1.00 0.00 H new HETATM 106 N CY3 A 8 26.548 19.097 17.780 1.00 0.00 N HETATM 107 CA CY3 A 8 25.658 18.341 16.849 1.00 0.00 C HETATM 108 C CY3 A 8 25.756 18.986 15.457 1.00 0.00 C HETATM 109 O CY3 A 8 25.217 18.500 14.482 1.00 0.00 O HETATM 110 CB CY3 A 8 24.186 18.396 17.350 1.00 0.00 C HETATM 111 SG CY3 A 8 23.519 16.910 18.145 1.00 0.00 S HETATM 112 N1 CY3 A 8 26.440 20.073 15.300 1.00 0.00 N HETATM 0 HN12 CY3 A 8 26.508 20.504 14.378 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 26.912 20.499 16.098 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 24.101 19.222 18.056 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.549 18.637 16.499 1.00 0.00 H new HETATM 0 HA CY3 A 8 25.969 17.297 16.806 1.00 0.00 H new TER 119 CY3 A 8