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 (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 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= -0.92 K(o=-0.92,f=-8.8!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.415 15.898 23.322 1.00 0.00 N ATOM 2 CA GLY A 1 20.031 16.335 23.065 1.00 0.00 C ATOM 3 C GLY A 1 20.134 17.549 22.149 1.00 0.00 C ATOM 4 O GLY A 1 20.720 18.545 22.528 1.00 0.00 O ATOM 0 H1 GLY A 1 21.406 15.066 23.946 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.874 15.650 22.422 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.943 16.668 23.779 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.452 15.540 22.595 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.524 16.591 23.995 1.00 0.00 H new ATOM 10 N CYS A 2 19.577 17.437 20.977 1.00 0.00 N ATOM 11 CA CYS A 2 19.586 18.533 19.958 1.00 0.00 C ATOM 12 C CYS A 2 18.084 18.690 19.570 1.00 0.00 C ATOM 13 O CYS A 2 17.313 17.803 19.905 1.00 0.00 O ATOM 14 CB CYS A 2 20.486 18.079 18.775 1.00 0.00 C ATOM 15 SG CYS A 2 22.264 18.073 19.100 1.00 0.00 S ATOM 0 H CYS A 2 19.094 16.594 20.667 1.00 0.00 H new ATOM 0 HA CYS A 2 19.989 19.487 20.298 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.186 17.074 18.479 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.293 18.732 17.924 1.00 0.00 H new HETATM 20 N HYP A 3 17.675 19.744 18.905 1.00 0.00 N HETATM 21 CA HYP A 3 18.517 20.920 18.522 1.00 0.00 C HETATM 22 C HYP A 3 19.206 21.646 19.713 1.00 0.00 C HETATM 23 O HYP A 3 18.814 21.516 20.857 1.00 0.00 O HETATM 24 CB HYP A 3 17.564 21.858 17.746 1.00 0.00 C HETATM 25 CG HYP A 3 16.162 21.186 17.662 1.00 0.00 C HETATM 26 CD HYP A 3 16.250 19.849 18.450 1.00 0.00 C HETATM 27 OD1 HYP A 3 15.946 20.865 16.283 1.00 0.00 O HETATM 0 HD23 HYP A 3 15.976 19.003 17.819 1.00 0.00 H new HETATM 0 HD22 HYP A 3 15.566 19.848 19.299 1.00 0.00 H new HETATM 0 HG HYP A 3 15.372 21.825 18.056 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.071 20.436 16.180 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.491 22.823 18.248 1.00 0.00 H new HETATM 0 HB2 HYP A 3 17.953 22.048 16.746 1.00 0.00 H new HETATM 0 HA HYP A 3 19.365 20.589 17.923 1.00 0.00 H new HETATM 35 N DTY A 4 20.226 22.370 19.319 1.00 0.00 N HETATM 36 CA DTY A 4 21.177 23.236 20.107 1.00 0.00 C HETATM 37 C DTY A 4 22.349 22.933 21.052 1.00 0.00 C HETATM 38 O DTY A 4 22.591 23.574 22.067 1.00 0.00 O HETATM 39 CB DTY A 4 20.286 24.380 20.781 1.00 0.00 C HETATM 40 CG DTY A 4 20.508 25.510 19.760 1.00 0.00 C HETATM 41 CD1 DTY A 4 21.730 26.163 19.693 1.00 0.00 C HETATM 42 CD2 DTY A 4 19.515 25.879 18.871 1.00 0.00 C HETATM 43 CE1 DTY A 4 21.950 27.143 18.756 1.00 0.00 C HETATM 44 CE2 DTY A 4 19.740 26.868 17.936 1.00 0.00 C HETATM 45 CZ DTY A 4 20.959 27.500 17.870 1.00 0.00 C HETATM 46 OH DTY A 4 21.181 28.470 16.925 1.00 0.00 O HETATM 0 HH DTY A 4 20.373 28.591 16.385 1.00 0.00 H new HETATM 0 HE2 DTY A 4 18.946 27.150 17.245 1.00 0.00 H new HETATM 0 HE1 DTY A 4 22.918 27.642 18.714 1.00 0.00 H new HETATM 0 HD2 DTY A 4 18.545 25.383 18.909 1.00 0.00 H new HETATM 0 HD1 DTY A 4 22.524 25.896 20.391 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.237 24.096 20.870 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.631 24.645 21.781 1.00 0.00 H new HETATM 0 HA DTY A 4 21.868 23.327 19.269 1.00 0.00 H new ATOM 56 N ASN A 5 23.068 21.922 20.632 1.00 0.00 N ATOM 57 CA ASN A 5 24.287 21.450 21.381 1.00 0.00 C ATOM 58 C ASN A 5 25.376 21.838 20.367 1.00 0.00 C ATOM 59 O ASN A 5 25.191 21.605 19.192 1.00 0.00 O ATOM 60 CB ASN A 5 24.362 19.942 21.561 1.00 0.00 C ATOM 61 CG ASN A 5 25.761 19.575 22.017 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.630 19.262 21.238 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.078 19.598 23.267 1.00 0.00 N ATOM 0 H ASN A 5 22.862 21.390 19.786 1.00 0.00 H new ATOM 0 HA ASN A 5 24.337 21.863 22.388 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.627 19.612 22.295 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.126 19.438 20.624 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.026 19.358 23.557 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.381 19.856 23.965 1.00 0.00 H new ATOM 70 N PRO A 6 26.481 22.424 20.774 1.00 0.00 N ATOM 71 CA PRO A 6 27.423 22.998 19.770 1.00 0.00 C ATOM 72 C PRO A 6 28.150 21.957 18.955 1.00 0.00 C ATOM 73 O PRO A 6 28.858 22.254 18.009 1.00 0.00 O ATOM 74 CB PRO A 6 28.372 23.848 20.562 1.00 0.00 C ATOM 75 CG PRO A 6 28.153 23.523 22.085 1.00 0.00 C ATOM 76 CD PRO A 6 26.931 22.588 22.186 1.00 0.00 C ATOM 0 HA PRO A 6 26.877 23.573 19.022 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.402 23.642 20.272 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.191 24.905 20.367 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.038 23.045 22.507 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.984 24.438 22.652 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.198 21.630 22.633 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.147 23.022 22.806 1.00 0.00 H new ATOM 84 N LYS A 7 27.928 20.758 19.365 1.00 0.00 N ATOM 85 CA LYS A 7 28.560 19.591 18.681 1.00 0.00 C ATOM 86 C LYS A 7 27.498 18.823 17.897 1.00 0.00 C ATOM 87 O LYS A 7 27.824 17.807 17.310 1.00 0.00 O ATOM 88 CB LYS A 7 29.207 18.652 19.735 1.00 0.00 C ATOM 89 CG LYS A 7 30.015 19.470 20.788 1.00 0.00 C ATOM 90 CD LYS A 7 31.282 18.690 21.250 1.00 0.00 C ATOM 91 CE LYS A 7 30.998 17.890 22.568 1.00 0.00 C ATOM 92 NZ LYS A 7 31.306 16.430 22.419 1.00 0.00 N ATOM 0 H LYS A 7 27.329 20.520 20.155 1.00 0.00 H new ATOM 0 HA LYS A 7 29.330 19.948 17.997 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.432 18.072 20.236 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.866 17.940 19.238 1.00 0.00 H new ATOM 0 HG2 LYS A 7 30.310 20.429 20.361 1.00 0.00 H new ATOM 0 HG3 LYS A 7 29.383 19.686 21.649 1.00 0.00 H new ATOM 0 HD2 LYS A 7 31.598 18.004 20.464 1.00 0.00 H new ATOM 0 HD3 LYS A 7 32.104 19.387 21.413 1.00 0.00 H new ATOM 0 HE2 LYS A 7 31.596 18.305 23.379 1.00 0.00 H new ATOM 0 HE3 LYS A 7 29.952 18.013 22.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 31.104 15.940 23.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 30.718 16.027 21.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.310 16.310 22.178 1.00 0.00 H new HETATM 106 N CY3 A 8 26.291 19.331 17.891 1.00 0.00 N HETATM 107 CA CY3 A 8 25.183 18.637 17.143 1.00 0.00 C HETATM 108 C CY3 A 8 25.624 18.163 15.740 1.00 0.00 C HETATM 109 O CY3 A 8 26.466 18.749 15.092 1.00 0.00 O HETATM 110 CB CY3 A 8 23.964 19.589 16.994 1.00 0.00 C HETATM 111 SG CY3 A 8 22.936 19.869 18.458 1.00 0.00 S HETATM 112 N1 CY3 A 8 25.076 17.110 15.223 1.00 0.00 N HETATM 0 HN12 CY3 A 8 25.360 16.789 14.297 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 24.360 16.601 15.741 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 24.333 20.556 16.652 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.324 19.195 16.204 1.00 0.00 H new HETATM 0 HA CY3 A 8 24.911 17.757 17.726 1.00 0.00 H new HETATM 0 H2 CY3 A 8 26.124 19.691 18.831 1.00 0.00 H new TER 119 CY3 A 8