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+ -113:sc= 0.275 (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= -2.12 K(o=-2.1,f=-12!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.379 16.227 23.842 1.00 0.00 N ATOM 2 CA GLY A 1 20.306 16.076 22.825 1.00 0.00 C ATOM 3 C GLY A 1 20.335 17.360 21.999 1.00 0.00 C ATOM 4 O GLY A 1 20.942 18.327 22.430 1.00 0.00 O ATOM 0 H1 GLY A 1 22.135 15.538 23.654 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.768 17.190 23.795 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.985 16.058 24.790 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.482 15.203 22.197 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.334 15.937 23.299 1.00 0.00 H new ATOM 10 N CYS A 2 19.699 17.334 20.860 1.00 0.00 N ATOM 11 CA CYS A 2 19.629 18.515 19.944 1.00 0.00 C ATOM 12 C CYS A 2 18.123 18.719 19.641 1.00 0.00 C ATOM 13 O CYS A 2 17.333 17.891 20.072 1.00 0.00 O ATOM 14 CB CYS A 2 20.481 18.132 18.701 1.00 0.00 C ATOM 15 SG CYS A 2 22.270 18.129 18.983 1.00 0.00 S ATOM 0 H CYS A 2 19.206 16.512 20.512 1.00 0.00 H new ATOM 0 HA CYS A 2 20.020 19.452 20.341 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.179 17.141 18.361 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.255 18.829 17.894 1.00 0.00 H new HETATM 20 N HYP A 3 17.727 19.754 18.928 1.00 0.00 N HETATM 21 CA HYP A 3 18.598 20.892 18.496 1.00 0.00 C HETATM 22 C HYP A 3 19.233 21.684 19.657 1.00 0.00 C HETATM 23 O HYP A 3 18.839 21.596 20.801 1.00 0.00 O HETATM 24 CB HYP A 3 17.704 21.827 17.651 1.00 0.00 C HETATM 25 CG HYP A 3 16.290 21.218 17.655 1.00 0.00 C HETATM 26 CD HYP A 3 16.320 19.880 18.466 1.00 0.00 C HETATM 27 OD1 HYP A 3 16.064 20.899 16.289 1.00 0.00 O HETATM 0 HD23 HYP A 3 16.029 19.033 17.845 1.00 0.00 H new HETATM 0 HD22 HYP A 3 15.628 19.911 19.307 1.00 0.00 H new HETATM 0 HG HYP A 3 15.538 21.879 18.086 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.175 20.498 16.189 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.692 22.833 18.070 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.086 21.910 16.633 1.00 0.00 H new HETATM 0 HA HYP A 3 19.443 20.488 17.938 1.00 0.00 H new HETATM 35 N DTY A 4 20.249 22.432 19.295 1.00 0.00 N HETATM 36 CA DTY A 4 21.105 23.328 20.160 1.00 0.00 C HETATM 37 C DTY A 4 22.321 22.994 21.015 1.00 0.00 C HETATM 38 O DTY A 4 22.618 23.612 22.023 1.00 0.00 O HETATM 39 CB DTY A 4 20.095 24.270 20.994 1.00 0.00 C HETATM 40 CG DTY A 4 20.095 25.583 20.196 1.00 0.00 C HETATM 41 CD1 DTY A 4 20.891 26.652 20.566 1.00 0.00 C HETATM 42 CD2 DTY A 4 19.306 25.707 19.069 1.00 0.00 C HETATM 43 CE1 DTY A 4 20.889 27.818 19.826 1.00 0.00 C HETATM 44 CE2 DTY A 4 19.304 26.871 18.322 1.00 0.00 C HETATM 45 CZ DTY A 4 20.099 27.929 18.702 1.00 0.00 C HETATM 46 OH DTY A 4 20.138 29.109 17.975 1.00 0.00 O HETATM 0 HH DTY A 4 19.531 29.041 17.209 1.00 0.00 H new HETATM 0 HE2 DTY A 4 18.675 26.951 17.435 1.00 0.00 H new HETATM 0 HE1 DTY A 4 21.516 28.655 20.133 1.00 0.00 H new HETATM 0 HD2 DTY A 4 18.674 24.873 18.763 1.00 0.00 H new HETATM 0 HD1 DTY A 4 21.525 26.573 21.449 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.097 23.836 21.054 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.439 24.421 22.017 1.00 0.00 H new HETATM 0 HA DTY A 4 21.736 23.694 19.350 1.00 0.00 H new ATOM 56 N ASN A 5 23.014 21.988 20.559 1.00 0.00 N ATOM 57 CA ASN A 5 24.249 21.502 21.252 1.00 0.00 C ATOM 58 C ASN A 5 25.372 21.851 20.270 1.00 0.00 C ATOM 59 O ASN A 5 25.263 21.554 19.099 1.00 0.00 O ATOM 60 CB ASN A 5 24.167 19.987 21.444 1.00 0.00 C ATOM 61 CG ASN A 5 25.536 19.305 21.531 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.497 19.827 22.051 1.00 0.00 O ATOM 63 ND2 ASN A 5 25.696 18.117 21.031 1.00 0.00 N ATOM 0 H ASN A 5 22.773 21.468 19.715 1.00 0.00 H new ATOM 0 HA ASN A 5 24.396 21.944 22.238 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.606 19.774 22.354 1.00 0.00 H new ATOM 0 HB3 ASN A 5 23.607 19.554 20.615 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.606 17.659 21.085 1.00 0.00 H new ATOM 0 HD22 ASN A 5 24.912 17.642 20.584 1.00 0.00 H new ATOM 70 N PRO A 6 26.433 22.476 20.724 1.00 0.00 N ATOM 71 CA PRO A 6 27.515 22.940 19.799 1.00 0.00 C ATOM 72 C PRO A 6 28.119 21.797 19.015 1.00 0.00 C ATOM 73 O PRO A 6 28.757 21.991 17.995 1.00 0.00 O ATOM 74 CB PRO A 6 28.527 23.625 20.690 1.00 0.00 C ATOM 75 CG PRO A 6 27.928 23.706 22.132 1.00 0.00 C ATOM 76 CD PRO A 6 26.683 22.797 22.160 1.00 0.00 C ATOM 0 HA PRO A 6 27.132 23.619 19.037 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.465 23.070 20.698 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.751 24.623 20.314 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.659 23.380 22.871 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.660 24.733 22.380 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.862 21.895 22.745 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.829 23.304 22.609 1.00 0.00 H new ATOM 84 N LYS A 7 27.871 20.636 19.530 1.00 0.00 N ATOM 85 CA LYS A 7 28.390 19.406 18.873 1.00 0.00 C ATOM 86 C LYS A 7 27.227 18.669 18.186 1.00 0.00 C ATOM 87 O LYS A 7 27.231 17.454 18.094 1.00 0.00 O ATOM 88 CB LYS A 7 29.046 18.511 19.950 1.00 0.00 C ATOM 89 CG LYS A 7 30.150 19.309 20.731 1.00 0.00 C ATOM 90 CD LYS A 7 29.957 19.142 22.256 1.00 0.00 C ATOM 91 CE LYS A 7 30.343 17.702 22.678 1.00 0.00 C ATOM 92 NZ LYS A 7 29.575 17.291 23.880 1.00 0.00 N ATOM 0 H LYS A 7 27.330 20.479 20.380 1.00 0.00 H new ATOM 0 HA LYS A 7 29.134 19.659 18.117 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.287 18.153 20.646 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.488 17.632 19.481 1.00 0.00 H new ATOM 0 HG2 LYS A 7 31.139 18.953 20.442 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.101 20.365 20.465 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.572 19.865 22.791 1.00 0.00 H new ATOM 0 HD3 LYS A 7 28.920 19.344 22.525 1.00 0.00 H new ATOM 0 HE2 LYS A 7 30.145 17.011 21.859 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.412 17.652 22.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 29.845 16.324 24.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 29.784 17.941 24.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 28.557 17.320 23.668 1.00 0.00 H new HETATM 106 N CY3 A 8 26.266 19.420 17.727 1.00 0.00 N HETATM 107 CA CY3 A 8 25.115 18.761 17.039 1.00 0.00 C HETATM 108 C CY3 A 8 25.573 18.420 15.620 1.00 0.00 C HETATM 109 O CY3 A 8 26.700 18.655 15.225 1.00 0.00 O HETATM 110 CB CY3 A 8 23.889 19.718 16.937 1.00 0.00 C HETATM 111 SG CY3 A 8 22.858 19.969 18.405 1.00 0.00 S HETATM 112 N1 CY3 A 8 24.747 17.863 14.796 1.00 0.00 N HETATM 0 HN12 CY3 A 8 25.048 17.634 13.849 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 23.794 17.653 15.093 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 24.257 20.694 16.620 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.245 19.346 16.140 1.00 0.00 H new HETATM 0 HA CY3 A 8 24.815 17.879 17.604 1.00 0.00 H new TER 119 CY3 A 8