USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, 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 HA : A 4 DTY CA : A 4 DTY 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+ 129:sc= 0.13 (180deg=0.0039) 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= -0.0245 X(o=-0.024,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.649 15.843 24.090 1.00 0.00 N ATOM 2 CA GLY A 1 19.450 16.138 23.263 1.00 0.00 C ATOM 3 C GLY A 1 19.883 17.277 22.340 1.00 0.00 C ATOM 4 O GLY A 1 20.601 18.143 22.805 1.00 0.00 O ATOM 0 H1 GLY A 1 20.385 15.839 25.096 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.030 14.911 23.829 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.372 16.572 23.925 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.138 15.263 22.692 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.604 16.432 23.884 1.00 0.00 H new ATOM 10 N CYS A 2 19.452 17.248 21.103 1.00 0.00 N ATOM 11 CA CYS A 2 19.802 18.308 20.088 1.00 0.00 C ATOM 12 C CYS A 2 18.453 18.450 19.337 1.00 0.00 C ATOM 13 O CYS A 2 17.726 17.469 19.309 1.00 0.00 O ATOM 14 CB CYS A 2 20.897 17.804 19.165 1.00 0.00 C ATOM 15 SG CYS A 2 22.608 17.951 19.748 1.00 0.00 S ATOM 0 H CYS A 2 18.851 16.510 20.737 1.00 0.00 H new ATOM 0 HA CYS A 2 20.179 19.242 20.504 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.702 16.753 18.953 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.815 18.341 18.220 1.00 0.00 H new HETATM 20 N HYP A 3 18.125 19.576 18.748 1.00 0.00 N HETATM 21 CA HYP A 3 18.996 20.775 18.491 1.00 0.00 C HETATM 22 C HYP A 3 19.539 21.522 19.747 1.00 0.00 C HETATM 23 O HYP A 3 19.190 21.255 20.875 1.00 0.00 O HETATM 24 CB HYP A 3 18.139 21.732 17.640 1.00 0.00 C HETATM 25 CG HYP A 3 16.696 21.278 17.857 1.00 0.00 C HETATM 26 CD HYP A 3 16.725 19.788 18.278 1.00 0.00 C HETATM 27 OD1 HYP A 3 16.070 21.353 16.585 1.00 0.00 O HETATM 0 HD23 HYP A 3 16.480 19.132 17.443 1.00 0.00 H new HETATM 0 HD22 HYP A 3 16.003 19.582 19.068 1.00 0.00 H new HETATM 0 HG HYP A 3 16.184 21.879 18.609 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.135 21.069 16.663 1.00 0.00 H new HETATM 0 HB3 HYP A 3 18.277 22.767 17.952 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.415 21.677 16.587 1.00 0.00 H new HETATM 0 HA HYP A 3 19.905 20.425 18.001 1.00 0.00 H new HETATM 35 N DTY A 4 20.394 22.458 19.401 1.00 0.00 N HETATM 36 CA DTY A 4 21.147 23.414 20.260 1.00 0.00 C HETATM 37 C DTY A 4 22.406 23.257 21.072 1.00 0.00 C HETATM 38 O DTY A 4 22.750 24.117 21.844 1.00 0.00 O HETATM 39 CB DTY A 4 19.997 24.201 21.084 1.00 0.00 C HETATM 40 CG DTY A 4 19.676 25.242 20.012 1.00 0.00 C HETATM 41 CD1 DTY A 4 18.535 25.146 19.227 1.00 0.00 C HETATM 42 CD2 DTY A 4 20.576 26.256 19.773 1.00 0.00 C HETATM 43 CE1 DTY A 4 18.317 26.056 18.223 1.00 0.00 C HETATM 44 CE2 DTY A 4 20.350 27.160 18.786 1.00 0.00 C HETATM 45 CZ DTY A 4 19.236 27.056 18.027 1.00 0.00 C HETATM 46 OH DTY A 4 19.091 27.975 17.017 1.00 0.00 O HETATM 0 HH DTY A 4 19.841 28.606 17.039 1.00 0.00 H new HETATM 0 HE2 DTY A 4 21.062 27.965 18.606 1.00 0.00 H new HETATM 0 HE1 DTY A 4 17.430 25.986 17.593 1.00 0.00 H new HETATM 0 HD2 DTY A 4 21.477 26.334 20.381 1.00 0.00 H new HETATM 0 HD1 DTY A 4 17.813 24.349 19.408 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.145 23.571 21.340 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.359 24.640 22.014 1.00 0.00 H new ATOM 56 N ASN A 5 23.081 22.162 20.897 1.00 0.00 N ATOM 57 CA ASN A 5 24.359 21.937 21.639 1.00 0.00 C ATOM 58 C ASN A 5 25.332 21.942 20.489 1.00 0.00 C ATOM 59 O ASN A 5 25.067 21.242 19.533 1.00 0.00 O ATOM 60 CB ASN A 5 24.480 20.576 22.292 1.00 0.00 C ATOM 61 CG ASN A 5 25.421 20.683 23.498 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.028 21.165 24.539 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.651 20.268 23.456 1.00 0.00 N ATOM 0 H ASN A 5 22.807 21.406 20.270 1.00 0.00 H new ATOM 0 HA ASN A 5 24.485 22.661 22.444 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.499 20.222 22.610 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.865 19.848 21.577 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.247 20.354 24.280 1.00 0.00 H new ATOM 0 HD22 ASN A 5 27.021 19.856 22.599 1.00 0.00 H new ATOM 70 N PRO A 6 26.410 22.660 20.546 1.00 0.00 N ATOM 71 CA PRO A 6 27.200 22.932 19.315 1.00 0.00 C ATOM 72 C PRO A 6 28.133 21.791 18.896 1.00 0.00 C ATOM 73 O PRO A 6 29.189 21.979 18.319 1.00 0.00 O ATOM 74 CB PRO A 6 27.912 24.209 19.641 1.00 0.00 C ATOM 75 CG PRO A 6 27.924 24.381 21.214 1.00 0.00 C ATOM 76 CD PRO A 6 26.981 23.279 21.772 1.00 0.00 C ATOM 0 HA PRO A 6 26.567 23.018 18.432 1.00 0.00 H new ATOM 0 HB2 PRO A 6 28.930 24.186 19.253 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.411 25.055 19.170 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.933 24.269 21.611 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.577 25.374 21.501 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.526 22.551 22.373 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.203 23.700 22.409 1.00 0.00 H new ATOM 84 N LYS A 7 27.644 20.643 19.228 1.00 0.00 N ATOM 85 CA LYS A 7 28.350 19.358 18.936 1.00 0.00 C ATOM 86 C LYS A 7 27.570 18.659 17.801 1.00 0.00 C ATOM 87 O LYS A 7 28.104 17.792 17.130 1.00 0.00 O ATOM 88 CB LYS A 7 28.333 18.462 20.206 1.00 0.00 C ATOM 89 CG LYS A 7 29.492 18.905 21.161 1.00 0.00 C ATOM 90 CD LYS A 7 30.839 18.219 20.753 1.00 0.00 C ATOM 91 CE LYS A 7 31.321 17.275 21.896 1.00 0.00 C ATOM 92 NZ LYS A 7 32.610 16.606 21.532 1.00 0.00 N ATOM 0 H LYS A 7 26.751 20.527 19.708 1.00 0.00 H new ATOM 0 HA LYS A 7 29.385 19.536 18.645 1.00 0.00 H new ATOM 0 HB2 LYS A 7 27.373 18.549 20.715 1.00 0.00 H new ATOM 0 HB3 LYS A 7 28.454 17.415 19.929 1.00 0.00 H new ATOM 0 HG2 LYS A 7 29.605 19.989 21.126 1.00 0.00 H new ATOM 0 HG3 LYS A 7 29.242 18.644 22.189 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.704 17.651 19.833 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.596 18.976 20.551 1.00 0.00 H new ATOM 0 HE2 LYS A 7 31.451 17.847 22.815 1.00 0.00 H new ATOM 0 HE3 LYS A 7 30.559 16.521 22.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 32.909 15.983 22.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 32.477 16.042 20.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 33.341 17.327 21.365 1.00 0.00 H new HETATM 106 N CY3 A 8 26.331 19.035 17.636 1.00 0.00 N HETATM 107 CA CY3 A 8 25.488 18.445 16.577 1.00 0.00 C HETATM 108 C CY3 A 8 25.652 19.352 15.355 1.00 0.00 C HETATM 109 O CY3 A 8 25.708 20.560 15.443 1.00 0.00 O HETATM 110 CB CY3 A 8 24.038 18.392 17.068 1.00 0.00 C HETATM 111 SG CY3 A 8 23.684 17.083 18.274 1.00 0.00 S HETATM 112 N1 CY3 A 8 25.747 18.838 14.179 1.00 0.00 N HETATM 0 HN12 CY3 A 8 25.856 19.443 13.365 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 25.713 17.825 14.061 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 23.786 19.354 17.514 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.383 18.259 16.207 1.00 0.00 H new HETATM 0 HA CY3 A 8 25.774 17.425 16.322 1.00 0.00 H new TER 119 CY3 A 8