USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 hydrogens (7 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 10 HYP H : A 10 HYP N : A 9 HIS C :(H bumps) USER MOD Set 1.1: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -109:sc= 0.00423 (180deg=-0.0837) USER MOD Single : A 9 HIS : no HD1:sc= -0.0995 X(o=-0.099,f=-0.36) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.771 7.585 3.737 1.00 0.00 N ATOM 2 CA VAL A 1 8.786 8.065 2.759 1.00 0.00 C ATOM 3 C VAL A 1 9.295 9.514 3.086 1.00 0.00 C ATOM 4 O VAL A 1 8.589 10.346 3.670 1.00 0.00 O ATOM 5 CB VAL A 1 8.326 7.858 1.270 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.124 6.372 0.890 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.073 8.650 0.837 1.00 0.00 C ATOM 0 H1 VAL A 1 8.187 6.841 4.333 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.465 8.378 4.337 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.951 7.201 3.226 1.00 0.00 H new ATOM 0 HA VAL A 1 9.666 7.431 2.870 1.00 0.00 H new ATOM 0 HB VAL A 1 9.173 8.270 0.721 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.807 6.302 -0.151 1.00 0.00 H new ATOM 0 HG12 VAL A 1 9.062 5.832 1.020 1.00 0.00 H new ATOM 0 HG13 VAL A 1 7.360 5.933 1.532 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.847 8.431 -0.207 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.227 8.361 1.460 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.260 9.718 0.952 1.00 0.00 H new ATOM 18 N CYS A 2 10.532 9.832 2.675 1.00 0.00 N ATOM 19 CA CYS A 2 11.091 11.211 2.699 1.00 0.00 C ATOM 20 C CYS A 2 11.160 11.761 1.233 1.00 0.00 C ATOM 21 O CYS A 2 10.114 12.157 0.705 1.00 0.00 O ATOM 22 CB CYS A 2 12.393 11.124 3.525 1.00 0.00 C ATOM 23 SG CYS A 2 13.112 12.759 3.765 1.00 0.00 S ATOM 0 H CYS A 2 11.186 9.139 2.311 1.00 0.00 H new ATOM 0 HA CYS A 2 10.481 11.965 3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.185 10.668 4.493 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.109 10.478 3.016 1.00 0.00 H new ATOM 28 N CYS A 3 12.318 11.727 0.554 1.00 0.00 N ATOM 29 CA CYS A 3 12.394 11.842 -0.925 1.00 0.00 C ATOM 30 C CYS A 3 12.613 10.437 -1.578 1.00 0.00 C ATOM 31 O CYS A 3 13.513 9.679 -1.197 1.00 0.00 O ATOM 32 CB CYS A 3 13.523 12.833 -1.261 1.00 0.00 C ATOM 33 SG CYS A 3 13.708 12.959 -3.051 1.00 0.00 S ATOM 0 H CYS A 3 13.227 11.620 1.005 1.00 0.00 H new ATOM 0 HA CYS A 3 11.457 12.220 -1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.298 13.812 -0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.458 12.500 -0.812 1.00 0.00 H new ATOM 38 N GLY A 4 11.780 10.075 -2.568 1.00 0.00 N ATOM 39 CA GLY A 4 11.896 8.764 -3.270 1.00 0.00 C ATOM 40 C GLY A 4 11.355 7.563 -2.472 1.00 0.00 C ATOM 41 O GLY A 4 10.178 7.215 -2.590 1.00 0.00 O ATOM 0 H GLY A 4 11.018 10.662 -2.907 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.361 8.825 -4.218 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.945 8.584 -3.507 1.00 0.00 H new ATOM 45 N TYR A 5 12.209 6.941 -1.652 1.00 0.00 N ATOM 46 CA TYR A 5 11.750 6.027 -0.568 1.00 0.00 C ATOM 47 C TYR A 5 11.954 6.719 0.832 1.00 0.00 C ATOM 48 O TYR A 5 11.695 7.916 0.969 1.00 0.00 O ATOM 49 CB TYR A 5 12.386 4.625 -0.848 1.00 0.00 C ATOM 50 CG TYR A 5 11.770 3.479 -0.029 1.00 0.00 C ATOM 51 CD1 TYR A 5 10.447 3.096 -0.270 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.472 2.894 1.032 1.00 0.00 C ATOM 53 CE1 TYR A 5 9.819 2.187 0.573 1.00 0.00 C ATOM 54 CE2 TYR A 5 11.838 1.983 1.873 1.00 0.00 C ATOM 55 CZ TYR A 5 10.505 1.644 1.652 1.00 0.00 C ATOM 56 OH TYR A 5 9.844 0.801 2.504 1.00 0.00 O ATOM 0 H TYR A 5 13.222 7.045 -1.708 1.00 0.00 H new ATOM 0 HA TYR A 5 10.679 5.828 -0.546 1.00 0.00 H new ATOM 0 HB2 TYR A 5 12.281 4.396 -1.908 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.454 4.674 -0.637 1.00 0.00 H new ATOM 0 HD1 TYR A 5 9.912 3.507 -1.113 1.00 0.00 H new ATOM 0 HD2 TYR A 5 13.508 3.150 1.199 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.794 1.902 0.389 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.379 1.540 2.696 1.00 0.00 H new ATOM 0 HH TYR A 5 10.456 0.502 3.208 1.00 0.00 H new ATOM 66 N LYS A 6 12.388 6.021 1.889 1.00 0.00 N ATOM 67 CA LYS A 6 12.593 6.612 3.259 1.00 0.00 C ATOM 68 C LYS A 6 13.957 7.369 3.487 1.00 0.00 C ATOM 69 O LYS A 6 14.532 7.369 4.580 1.00 0.00 O ATOM 70 CB LYS A 6 12.364 5.445 4.260 1.00 0.00 C ATOM 71 CG LYS A 6 10.926 4.868 4.297 1.00 0.00 C ATOM 72 CD LYS A 6 10.840 3.610 5.169 1.00 0.00 C ATOM 73 CE LYS A 6 9.438 2.990 5.117 1.00 0.00 C ATOM 74 NZ LYS A 6 9.405 1.760 5.927 1.00 0.00 N ATOM 0 H LYS A 6 12.613 5.027 1.840 1.00 0.00 H new ATOM 0 HA LYS A 6 11.881 7.424 3.407 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.054 4.638 4.014 1.00 0.00 H new ATOM 0 HB3 LYS A 6 12.623 5.792 5.260 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.241 5.624 4.681 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.603 4.630 3.283 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.575 2.880 4.831 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.091 3.862 6.200 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.702 3.702 5.490 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.168 2.764 4.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.453 1.344 5.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.096 1.079 5.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.643 1.987 6.913 1.00 0.00 H new ATOM 87 N LEU A 7 14.442 8.051 2.445 1.00 0.00 N ATOM 88 CA LEU A 7 15.820 8.592 2.353 1.00 0.00 C ATOM 89 C LEU A 7 15.752 10.146 2.235 1.00 0.00 C ATOM 90 O LEU A 7 15.237 10.679 1.246 1.00 0.00 O ATOM 91 CB LEU A 7 16.508 7.986 1.090 1.00 0.00 C ATOM 92 CG LEU A 7 17.031 6.526 1.150 1.00 0.00 C ATOM 93 CD1 LEU A 7 15.925 5.459 1.158 1.00 0.00 C ATOM 94 CD2 LEU A 7 17.914 6.247 -0.072 1.00 0.00 C ATOM 0 H LEU A 7 13.881 8.252 1.617 1.00 0.00 H new ATOM 0 HA LEU A 7 16.394 8.329 3.242 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.798 8.048 0.266 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.351 8.628 0.834 1.00 0.00 H new ATOM 0 HG LEU A 7 17.576 6.453 2.091 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.376 4.468 1.201 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.285 5.605 2.028 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.328 5.547 0.250 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.281 5.222 -0.029 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.330 6.386 -0.982 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.759 6.935 -0.075 1.00 0.00 H new ATOM 106 N CYS A 8 16.296 10.891 3.210 1.00 0.00 N ATOM 107 CA CYS A 8 16.402 12.375 3.103 1.00 0.00 C ATOM 108 C CYS A 8 17.687 12.905 2.365 1.00 0.00 C ATOM 109 O CYS A 8 18.455 13.734 2.871 1.00 0.00 O ATOM 110 CB CYS A 8 16.220 12.912 4.531 1.00 0.00 C ATOM 111 SG CYS A 8 14.548 12.673 5.165 1.00 0.00 S ATOM 0 H CYS A 8 16.669 10.505 4.078 1.00 0.00 H new ATOM 0 HA CYS A 8 15.624 12.758 2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.929 12.415 5.193 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.460 13.975 4.547 1.00 0.00 H new ATOM 116 N HIS A 9 17.865 12.461 1.113 1.00 0.00 N ATOM 117 CA HIS A 9 18.760 13.104 0.115 1.00 0.00 C ATOM 118 C HIS A 9 18.071 14.365 -0.541 1.00 0.00 C ATOM 119 O HIS A 9 16.923 14.249 -0.989 1.00 0.00 O ATOM 120 CB HIS A 9 19.279 12.041 -0.904 1.00 0.00 C ATOM 121 CG HIS A 9 18.333 11.005 -1.543 1.00 0.00 C ATOM 122 ND1 HIS A 9 16.962 11.149 -1.714 1.00 0.00 N ATOM 123 CD2 HIS A 9 18.737 9.722 -1.950 1.00 0.00 C ATOM 124 CE1 HIS A 9 16.652 9.896 -2.172 1.00 0.00 C ATOM 125 NE2 HIS A 9 17.647 8.985 -2.378 1.00 0.00 N ATOM 0 H HIS A 9 17.389 11.635 0.751 1.00 0.00 H new ATOM 0 HA HIS A 9 19.646 13.499 0.613 1.00 0.00 H new ATOM 0 HB2 HIS A 9 19.747 12.589 -1.722 1.00 0.00 H new ATOM 0 HB3 HIS A 9 20.069 11.481 -0.403 1.00 0.00 H new ATOM 0 HD2 HIS A 9 19.755 9.362 -1.931 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.624 9.630 -2.369 1.00 0.00 H new ATOM 0 HE2 HIS A 9 17.600 8.034 -2.743 1.00 0.00 H new HETATM 133 N HYP A 10 18.669 15.595 -0.583 1.00 0.00 N HETATM 134 CA HYP A 10 17.925 16.836 -0.945 1.00 0.00 C HETATM 135 C HYP A 10 17.547 16.959 -2.459 1.00 0.00 C HETATM 136 O HYP A 10 18.410 16.952 -3.346 1.00 0.00 O HETATM 137 CB HYP A 10 18.848 17.946 -0.413 1.00 0.00 C HETATM 138 CG HYP A 10 20.241 17.341 -0.345 1.00 0.00 C HETATM 139 CD HYP A 10 19.996 15.876 -0.003 1.00 0.00 C HETATM 140 OD1 HYP A 10 21.014 17.994 0.656 1.00 0.00 O HETATM 0 HD23 HYP A 10 20.005 15.710 1.074 1.00 0.00 H new HETATM 0 HD22 HYP A 10 20.764 15.232 -0.431 1.00 0.00 H new HETATM 0 HG HYP A 10 20.802 17.451 -1.273 1.00 0.00 H new HETATM 0 HD1 HYP A 10 21.908 17.594 0.691 1.00 0.00 H new HETATM 0 HB3 HYP A 10 18.832 18.815 -1.071 1.00 0.00 H new HETATM 0 HB2 HYP A 10 18.522 18.285 0.570 1.00 0.00 H new HETATM 0 HA HYP A 10 16.929 16.873 -0.505 1.00 0.00 H new ATOM 148 N CYS A 11 16.241 17.035 -2.734 1.00 0.00 N ATOM 149 CA CYS A 11 15.675 16.852 -4.094 1.00 0.00 C ATOM 150 C CYS A 11 15.245 18.168 -4.805 1.00 0.00 C ATOM 151 O CYS A 11 15.356 19.301 -4.336 1.00 0.00 O ATOM 152 CB CYS A 11 14.510 15.863 -3.872 1.00 0.00 C ATOM 153 SG CYS A 11 15.180 14.230 -3.505 1.00 0.00 S ATOM 154 OXT CYS A 11 14.726 17.930 -6.045 1.00 0.00 O ATOM 0 H CYS A 11 15.535 17.226 -2.023 1.00 0.00 H new ATOM 0 HA CYS A 11 16.424 16.473 -4.790 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.880 16.204 -3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.880 15.819 -4.760 1.00 0.00 H new TER 160 CYS A 11