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+ -111:sc= 0.326 (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= 0.238 K(o=0.24,f=-11!) USER MOD Single : A 7 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0089) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.981 17.317 24.193 1.00 0.00 N ATOM 2 CA GLY A 1 20.257 16.726 23.034 1.00 0.00 C ATOM 3 C GLY A 1 20.242 17.788 21.943 1.00 0.00 C ATOM 4 O GLY A 1 20.739 18.868 22.198 1.00 0.00 O ATOM 0 H1 GLY A 1 21.893 16.832 24.317 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.148 18.329 24.019 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.409 17.204 25.054 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.755 15.821 22.687 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.242 16.444 23.314 1.00 0.00 H new ATOM 10 N CYS A 2 19.690 17.481 20.800 1.00 0.00 N ATOM 11 CA CYS A 2 19.639 18.473 19.682 1.00 0.00 C ATOM 12 C CYS A 2 18.122 18.593 19.357 1.00 0.00 C ATOM 13 O CYS A 2 17.428 17.627 19.621 1.00 0.00 O ATOM 14 CB CYS A 2 20.455 17.924 18.471 1.00 0.00 C ATOM 15 SG CYS A 2 22.224 17.680 18.759 1.00 0.00 S ATOM 0 H CYS A 2 19.268 16.577 20.589 1.00 0.00 H new ATOM 0 HA CYS A 2 20.071 19.443 19.928 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.021 16.972 18.167 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.334 18.612 17.634 1.00 0.00 H new HETATM 20 N HYP A 3 17.627 19.683 18.813 1.00 0.00 N HETATM 21 CA HYP A 3 18.407 20.926 18.558 1.00 0.00 C HETATM 22 C HYP A 3 19.045 21.518 19.825 1.00 0.00 C HETATM 23 O HYP A 3 18.506 21.356 20.903 1.00 0.00 O HETATM 24 CB HYP A 3 17.414 21.921 17.881 1.00 0.00 C HETATM 25 CG HYP A 3 16.044 21.200 17.766 1.00 0.00 C HETATM 26 CD HYP A 3 16.199 19.768 18.403 1.00 0.00 C HETATM 27 OD1 HYP A 3 15.805 20.988 16.379 1.00 0.00 O HETATM 0 HD23 HYP A 3 15.947 18.987 17.685 1.00 0.00 H new HETATM 0 HD22 HYP A 3 15.534 19.642 19.258 1.00 0.00 H new HETATM 0 HG HYP A 3 15.254 21.777 18.248 1.00 0.00 H new HETATM 0 HD1 HYP A 3 14.946 20.531 16.261 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.320 22.832 18.472 1.00 0.00 H new HETATM 0 HB2 HYP A 3 17.777 22.216 16.896 1.00 0.00 H new HETATM 0 HA HYP A 3 19.260 20.710 17.915 1.00 0.00 H new HETATM 35 N DTY A 4 20.168 22.167 19.606 1.00 0.00 N HETATM 36 CA DTY A 4 21.064 22.877 20.596 1.00 0.00 C HETATM 37 C DTY A 4 22.362 22.451 21.273 1.00 0.00 C HETATM 38 O DTY A 4 22.743 22.987 22.300 1.00 0.00 O HETATM 39 CB DTY A 4 20.144 23.559 21.732 1.00 0.00 C HETATM 40 CG DTY A 4 20.169 25.051 21.381 1.00 0.00 C HETATM 41 CD1 DTY A 4 21.184 25.858 21.879 1.00 0.00 C HETATM 42 CD2 DTY A 4 19.208 25.628 20.577 1.00 0.00 C HETATM 43 CE1 DTY A 4 21.232 27.192 21.573 1.00 0.00 C HETATM 44 CE2 DTY A 4 19.254 26.975 20.268 1.00 0.00 C HETATM 45 CZ DTY A 4 20.267 27.766 20.772 1.00 0.00 C HETATM 46 OH DTY A 4 20.331 29.103 20.490 1.00 0.00 O HETATM 0 HH DTY A 4 19.579 29.352 19.912 1.00 0.00 H new HETATM 0 HE2 DTY A 4 18.490 27.413 19.626 1.00 0.00 H new HETATM 0 HE1 DTY A 4 22.041 27.807 21.967 1.00 0.00 H new HETATM 0 HD2 DTY A 4 18.401 25.013 20.179 1.00 0.00 H new HETATM 0 HD1 DTY A 4 21.951 25.425 22.521 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.129 23.162 21.716 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.542 23.377 22.730 1.00 0.00 H new HETATM 0 HA DTY A 4 21.572 23.409 19.791 1.00 0.00 H new ATOM 56 N ASN A 5 23.022 21.500 20.678 1.00 0.00 N ATOM 57 CA ASN A 5 24.310 21.038 21.278 1.00 0.00 C ATOM 58 C ASN A 5 25.361 21.538 20.269 1.00 0.00 C ATOM 59 O ASN A 5 25.268 21.208 19.108 1.00 0.00 O ATOM 60 CB ASN A 5 24.353 19.504 21.384 1.00 0.00 C ATOM 61 CG ASN A 5 25.763 18.900 21.285 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.743 19.505 21.671 1.00 0.00 O ATOM 63 ND2 ASN A 5 25.908 17.711 20.777 1.00 0.00 N ATOM 0 H ASN A 5 22.737 21.028 19.820 1.00 0.00 H new ATOM 0 HA ASN A 5 24.466 21.411 22.290 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.909 19.205 22.333 1.00 0.00 H new ATOM 0 HB3 ASN A 5 23.733 19.080 20.594 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.837 17.296 20.706 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.092 17.193 20.450 1.00 0.00 H new ATOM 70 N PRO A 6 26.317 22.315 20.694 1.00 0.00 N ATOM 71 CA PRO A 6 27.317 22.945 19.783 1.00 0.00 C ATOM 72 C PRO A 6 28.029 21.908 18.943 1.00 0.00 C ATOM 73 O PRO A 6 28.584 22.202 17.908 1.00 0.00 O ATOM 74 CB PRO A 6 28.259 23.707 20.699 1.00 0.00 C ATOM 75 CG PRO A 6 27.625 23.738 22.120 1.00 0.00 C ATOM 76 CD PRO A 6 26.522 22.646 22.126 1.00 0.00 C ATOM 0 HA PRO A 6 26.853 23.613 19.057 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.236 23.225 20.728 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.414 24.720 20.329 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.375 23.538 22.885 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.203 24.719 22.336 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.834 21.770 22.695 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.603 23.013 22.584 1.00 0.00 H new ATOM 84 N LYS A 7 27.973 20.719 19.443 1.00 0.00 N ATOM 85 CA LYS A 7 28.616 19.587 18.745 1.00 0.00 C ATOM 86 C LYS A 7 27.540 18.792 17.983 1.00 0.00 C ATOM 87 O LYS A 7 27.712 17.604 17.777 1.00 0.00 O ATOM 88 CB LYS A 7 29.327 18.712 19.816 1.00 0.00 C ATOM 89 CG LYS A 7 30.396 19.511 20.622 1.00 0.00 C ATOM 90 CD LYS A 7 30.845 18.665 21.848 1.00 0.00 C ATOM 91 CE LYS A 7 31.735 19.529 22.795 1.00 0.00 C ATOM 92 NZ LYS A 7 33.025 19.896 22.125 1.00 0.00 N ATOM 0 H LYS A 7 27.504 20.478 20.316 1.00 0.00 H new ATOM 0 HA LYS A 7 29.354 19.928 18.019 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.584 18.309 20.504 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.804 17.862 19.328 1.00 0.00 H new ATOM 0 HG2 LYS A 7 31.253 19.738 19.988 1.00 0.00 H new ATOM 0 HG3 LYS A 7 29.983 20.464 20.953 1.00 0.00 H new ATOM 0 HD2 LYS A 7 29.971 18.301 22.389 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.400 17.789 21.512 1.00 0.00 H new ATOM 0 HE2 LYS A 7 31.198 20.434 23.081 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.941 18.977 23.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 33.616 20.442 22.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 33.529 19.031 21.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.827 20.471 21.281 1.00 0.00 H new HETATM 106 N CY3 A 8 26.476 19.432 17.575 1.00 0.00 N HETATM 107 CA CY3 A 8 25.400 18.700 16.825 1.00 0.00 C HETATM 108 C CY3 A 8 25.881 18.709 15.360 1.00 0.00 C HETATM 109 O CY3 A 8 25.215 19.160 14.451 1.00 0.00 O HETATM 110 CB CY3 A 8 24.002 19.428 16.899 1.00 0.00 C HETATM 111 SG CY3 A 8 23.074 19.489 18.455 1.00 0.00 S HETATM 112 N1 CY3 A 8 27.046 18.236 15.082 1.00 0.00 N HETATM 0 HN12 CY3 A 8 27.379 18.235 14.118 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 27.636 17.863 15.826 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 24.159 20.458 16.578 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.356 18.958 16.158 1.00 0.00 H new HETATM 0 HA CY3 A 8 25.252 17.705 17.246 1.00 0.00 H new TER 119 CY3 A 8