USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 77 hydrogens (9 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 Single : A 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 167:sc=-0.00759 (180deg=-0.142) USER MOD Single : A 9 HIS : no HD1:sc=-0.000463 X(o=-0.00046,f=-0.00046) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.532 11.423 6.577 1.00 0.00 N ATOM 2 CA VAL A 1 12.123 10.936 5.301 1.00 0.00 C ATOM 3 C VAL A 1 11.009 10.395 4.346 1.00 0.00 C ATOM 4 O VAL A 1 10.371 9.365 4.593 1.00 0.00 O ATOM 5 CB VAL A 1 13.327 9.975 5.572 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.979 8.630 6.246 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.181 9.684 4.323 1.00 0.00 C ATOM 0 H1 VAL A 1 12.288 11.778 7.197 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.859 12.191 6.377 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.035 10.641 7.050 1.00 0.00 H new ATOM 0 HA VAL A 1 12.568 11.765 4.751 1.00 0.00 H new ATOM 0 HB VAL A 1 13.904 10.559 6.289 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.889 8.046 6.385 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.517 8.818 7.215 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.285 8.075 5.614 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.996 9.011 4.588 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.560 9.218 3.558 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.592 10.617 3.938 1.00 0.00 H new ATOM 18 N CYS A 2 10.757 11.114 3.241 1.00 0.00 N ATOM 19 CA CYS A 2 9.689 10.762 2.265 1.00 0.00 C ATOM 20 C CYS A 2 9.911 9.463 1.411 1.00 0.00 C ATOM 21 O CYS A 2 9.030 8.599 1.380 1.00 0.00 O ATOM 22 CB CYS A 2 9.402 12.049 1.462 1.00 0.00 C ATOM 23 SG CYS A 2 10.866 12.744 0.662 1.00 0.00 S ATOM 0 H CYS A 2 11.280 11.953 2.991 1.00 0.00 H new ATOM 0 HA CYS A 2 8.799 10.441 2.806 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.651 11.833 0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.974 12.796 2.130 1.00 0.00 H new ATOM 28 N CYS A 3 11.072 9.283 0.754 1.00 0.00 N ATOM 29 CA CYS A 3 11.381 8.012 0.025 1.00 0.00 C ATOM 30 C CYS A 3 11.565 6.702 0.873 1.00 0.00 C ATOM 31 O CYS A 3 11.292 5.608 0.371 1.00 0.00 O ATOM 32 CB CYS A 3 12.562 8.267 -0.932 1.00 0.00 C ATOM 33 SG CYS A 3 14.150 8.309 -0.083 1.00 0.00 S ATOM 0 H CYS A 3 11.811 9.984 0.705 1.00 0.00 H new ATOM 0 HA CYS A 3 10.470 7.769 -0.521 1.00 0.00 H new ATOM 0 HB2 CYS A 3 12.582 7.487 -1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.407 9.213 -1.450 1.00 0.00 H new ATOM 38 N GLY A 4 12.021 6.810 2.134 1.00 0.00 N ATOM 39 CA GLY A 4 12.229 5.648 3.055 1.00 0.00 C ATOM 40 C GLY A 4 13.694 5.354 3.441 1.00 0.00 C ATOM 41 O GLY A 4 14.039 5.282 4.621 1.00 0.00 O ATOM 0 H GLY A 4 12.261 7.706 2.557 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.661 5.825 3.968 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.810 4.757 2.587 1.00 0.00 H new ATOM 45 N TYR A 5 14.536 5.164 2.418 1.00 0.00 N ATOM 46 CA TYR A 5 16.007 5.004 2.550 1.00 0.00 C ATOM 47 C TYR A 5 16.748 6.291 3.065 1.00 0.00 C ATOM 48 O TYR A 5 16.315 7.425 2.816 1.00 0.00 O ATOM 49 CB TYR A 5 16.484 4.538 1.135 1.00 0.00 C ATOM 50 CG TYR A 5 17.978 4.214 1.033 1.00 0.00 C ATOM 51 CD1 TYR A 5 18.485 3.115 1.725 1.00 0.00 C ATOM 52 CD2 TYR A 5 18.860 5.115 0.430 1.00 0.00 C ATOM 53 CE1 TYR A 5 19.855 2.971 1.901 1.00 0.00 C ATOM 54 CE2 TYR A 5 20.235 4.959 0.590 1.00 0.00 C ATOM 55 CZ TYR A 5 20.729 3.904 1.352 1.00 0.00 C ATOM 56 OH TYR A 5 22.059 3.833 1.652 1.00 0.00 O ATOM 0 H TYR A 5 14.216 5.115 1.451 1.00 0.00 H new ATOM 0 HA TYR A 5 16.255 4.275 3.322 1.00 0.00 H new ATOM 0 HB2 TYR A 5 15.915 3.654 0.849 1.00 0.00 H new ATOM 0 HB3 TYR A 5 16.246 5.318 0.412 1.00 0.00 H new ATOM 0 HD1 TYR A 5 17.810 2.373 2.126 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.475 5.933 -0.161 1.00 0.00 H new ATOM 0 HE1 TYR A 5 20.242 2.135 2.464 1.00 0.00 H new ATOM 0 HE2 TYR A 5 20.916 5.655 0.124 1.00 0.00 H new ATOM 0 HH TYR A 5 22.537 4.553 1.191 1.00 0.00 H new ATOM 66 N LYS A 6 17.895 6.102 3.745 1.00 0.00 N ATOM 67 CA LYS A 6 18.668 7.222 4.353 1.00 0.00 C ATOM 68 C LYS A 6 19.506 8.014 3.286 1.00 0.00 C ATOM 69 O LYS A 6 20.718 7.840 3.115 1.00 0.00 O ATOM 70 CB LYS A 6 19.542 6.705 5.528 1.00 0.00 C ATOM 71 CG LYS A 6 18.893 5.952 6.711 1.00 0.00 C ATOM 72 CD LYS A 6 17.716 6.645 7.436 1.00 0.00 C ATOM 73 CE LYS A 6 16.291 6.271 6.976 1.00 0.00 C ATOM 74 NZ LYS A 6 15.996 4.841 7.210 1.00 0.00 N ATOM 0 H LYS A 6 18.315 5.184 3.892 1.00 0.00 H new ATOM 0 HA LYS A 6 17.955 7.938 4.761 1.00 0.00 H new ATOM 0 HB2 LYS A 6 20.298 6.046 5.102 1.00 0.00 H new ATOM 0 HB3 LYS A 6 20.067 7.566 5.943 1.00 0.00 H new ATOM 0 HG2 LYS A 6 18.542 4.988 6.344 1.00 0.00 H new ATOM 0 HG3 LYS A 6 19.670 5.749 7.448 1.00 0.00 H new ATOM 0 HD2 LYS A 6 17.797 6.425 8.500 1.00 0.00 H new ATOM 0 HD3 LYS A 6 17.836 7.722 7.324 1.00 0.00 H new ATOM 0 HE2 LYS A 6 15.564 6.884 7.509 1.00 0.00 H new ATOM 0 HE3 LYS A 6 16.181 6.496 5.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.976 4.674 7.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 16.519 4.262 6.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 16.286 4.580 8.174 1.00 0.00 H new ATOM 87 N LEU A 7 18.788 8.883 2.563 1.00 0.00 N ATOM 88 CA LEU A 7 19.318 9.753 1.472 1.00 0.00 C ATOM 89 C LEU A 7 18.432 11.035 1.195 1.00 0.00 C ATOM 90 O LEU A 7 18.955 12.065 0.766 1.00 0.00 O ATOM 91 CB LEU A 7 19.478 8.886 0.187 1.00 0.00 C ATOM 92 CG LEU A 7 20.532 9.386 -0.829 1.00 0.00 C ATOM 93 CD1 LEU A 7 21.961 9.043 -0.375 1.00 0.00 C ATOM 94 CD2 LEU A 7 20.283 8.745 -2.198 1.00 0.00 C ATOM 0 H LEU A 7 17.788 9.014 2.716 1.00 0.00 H new ATOM 0 HA LEU A 7 20.284 10.145 1.792 1.00 0.00 H new ATOM 0 HB2 LEU A 7 19.740 7.871 0.485 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.512 8.831 -0.315 1.00 0.00 H new ATOM 0 HG LEU A 7 20.436 10.470 -0.895 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.675 9.409 -1.113 1.00 0.00 H new ATOM 0 HD12 LEU A 7 22.160 9.514 0.588 1.00 0.00 H new ATOM 0 HD13 LEU A 7 22.062 7.962 -0.278 1.00 0.00 H new ATOM 0 HD21 LEU A 7 21.029 9.102 -2.908 1.00 0.00 H new ATOM 0 HD22 LEU A 7 20.355 7.661 -2.111 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.288 9.016 -2.551 1.00 0.00 H new ATOM 106 N CYS A 8 17.101 10.988 1.424 1.00 0.00 N ATOM 107 CA CYS A 8 16.118 12.029 1.008 1.00 0.00 C ATOM 108 C CYS A 8 15.815 13.249 1.951 1.00 0.00 C ATOM 109 O CYS A 8 15.374 14.284 1.443 1.00 0.00 O ATOM 110 CB CYS A 8 14.829 11.216 0.758 1.00 0.00 C ATOM 111 SG CYS A 8 15.098 10.003 -0.549 1.00 0.00 S ATOM 0 H CYS A 8 16.663 10.208 1.915 1.00 0.00 H new ATOM 0 HA CYS A 8 16.553 12.559 0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.526 10.711 1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.016 11.887 0.479 1.00 0.00 H new ATOM 116 N HIS A 9 15.992 13.164 3.284 1.00 0.00 N ATOM 117 CA HIS A 9 15.655 14.273 4.217 1.00 0.00 C ATOM 118 C HIS A 9 16.814 15.334 4.358 1.00 0.00 C ATOM 119 O HIS A 9 17.959 14.901 4.549 1.00 0.00 O ATOM 120 CB HIS A 9 15.257 13.615 5.564 1.00 0.00 C ATOM 121 CG HIS A 9 14.362 14.508 6.407 1.00 0.00 C ATOM 122 ND1 HIS A 9 13.016 14.698 6.127 1.00 0.00 N ATOM 123 CD2 HIS A 9 14.796 15.385 7.409 1.00 0.00 C ATOM 124 CE1 HIS A 9 12.749 15.689 7.037 1.00 0.00 C ATOM 125 NE2 HIS A 9 13.746 16.169 7.835 1.00 0.00 N ATOM 0 H HIS A 9 16.368 12.337 3.747 1.00 0.00 H new ATOM 0 HA HIS A 9 14.823 14.860 3.827 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.744 12.674 5.367 1.00 0.00 H new ATOM 0 HB3 HIS A 9 16.159 13.374 6.127 1.00 0.00 H new ATOM 0 HD2 HIS A 9 15.805 15.439 7.791 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.750 16.089 7.122 1.00 0.00 H new ATOM 0 HE2 HIS A 9 13.721 16.901 8.545 1.00 0.00 H new HETATM 133 N HYP A 10 16.616 16.685 4.260 1.00 0.00 N HETATM 134 CA HYP A 10 15.281 17.348 4.159 1.00 0.00 C HETATM 135 C HYP A 10 14.573 17.256 2.765 1.00 0.00 C HETATM 136 O HYP A 10 15.168 17.503 1.712 1.00 0.00 O HETATM 137 CB HYP A 10 15.619 18.792 4.567 1.00 0.00 C HETATM 138 CG HYP A 10 17.072 19.006 4.162 1.00 0.00 C HETATM 139 CD HYP A 10 17.722 17.651 4.444 1.00 0.00 C HETATM 140 OD1 HYP A 10 17.638 20.045 4.946 1.00 0.00 O HETATM 0 HD23 HYP A 10 18.130 17.605 5.454 1.00 0.00 H new HETATM 0 HD22 HYP A 10 18.546 17.452 3.758 1.00 0.00 H new HETATM 0 HG HYP A 10 17.206 19.311 3.124 1.00 0.00 H new HETATM 0 HD1 HYP A 10 18.573 20.180 4.685 1.00 0.00 H new HETATM 0 HB3 HYP A 10 14.964 19.504 4.065 1.00 0.00 H new HETATM 0 HB2 HYP A 10 15.486 18.937 5.639 1.00 0.00 H new HETATM 0 HA HYP A 10 14.537 16.857 4.786 1.00 0.00 H new ATOM 148 N CYS A 11 13.296 16.839 2.776 1.00 0.00 N ATOM 149 CA CYS A 11 12.560 16.437 1.554 1.00 0.00 C ATOM 150 C CYS A 11 12.158 17.643 0.649 1.00 0.00 C ATOM 151 O CYS A 11 11.143 18.326 0.809 1.00 0.00 O ATOM 152 CB CYS A 11 11.378 15.547 1.986 1.00 0.00 C ATOM 153 SG CYS A 11 10.664 14.739 0.534 1.00 0.00 S ATOM 0 H CYS A 11 12.741 16.769 3.629 1.00 0.00 H new ATOM 0 HA CYS A 11 13.215 15.858 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.716 14.798 2.702 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.621 16.149 2.489 1.00 0.00 H new HETATM 158 N NH2 A 12 13.065 17.887 -0.344 1.00 0.00 N TER 161 NH2 A 12