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 Set 1.1: A 1 VAL N :NH3+ 160:sc= 0.00114 (180deg=0) USER MOD Set 1.2: A 9 HIS : no HD1:sc= -0.243 X(o=-0.24,f=-0.32) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.983 11.649 4.856 1.00 0.00 N ATOM 2 CA VAL A 1 12.682 11.001 3.708 1.00 0.00 C ATOM 3 C VAL A 1 11.665 10.242 2.806 1.00 0.00 C ATOM 4 O VAL A 1 11.197 9.162 3.174 1.00 0.00 O ATOM 5 CB VAL A 1 13.906 10.172 4.213 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.613 8.949 5.111 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.829 9.698 3.083 1.00 0.00 C ATOM 0 H1 VAL A 1 12.669 11.852 5.610 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.544 12.537 4.539 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.247 11.010 5.220 1.00 0.00 H new ATOM 0 HA VAL A 1 13.117 11.752 3.048 1.00 0.00 H new ATOM 0 HB VAL A 1 14.393 10.919 4.840 1.00 0.00 H new ATOM 0 HG11 VAL A 1 14.551 8.468 5.388 1.00 0.00 H new ATOM 0 HG12 VAL A 1 13.093 9.275 6.012 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.988 8.240 4.568 1.00 0.00 H new ATOM 0 HG21 VAL A 1 15.658 9.129 3.505 1.00 0.00 H new ATOM 0 HG22 VAL A 1 14.267 9.066 2.395 1.00 0.00 H new ATOM 0 HG23 VAL A 1 15.219 10.562 2.545 1.00 0.00 H new ATOM 18 N CYS A 2 11.293 10.807 1.642 1.00 0.00 N ATOM 19 CA CYS A 2 10.187 10.263 0.793 1.00 0.00 C ATOM 20 C CYS A 2 10.352 8.847 0.141 1.00 0.00 C ATOM 21 O CYS A 2 9.365 8.116 0.019 1.00 0.00 O ATOM 22 CB CYS A 2 9.836 11.355 -0.239 1.00 0.00 C ATOM 23 SG CYS A 2 11.204 11.673 -1.371 1.00 0.00 S ATOM 0 H CYS A 2 11.736 11.642 1.257 1.00 0.00 H new ATOM 0 HA CYS A 2 9.370 10.040 1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.958 11.049 -0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.574 12.276 0.282 1.00 0.00 H new ATOM 28 N CYS A 3 11.566 8.446 -0.273 1.00 0.00 N ATOM 29 CA CYS A 3 11.833 7.086 -0.807 1.00 0.00 C ATOM 30 C CYS A 3 11.899 5.894 0.215 1.00 0.00 C ATOM 31 O CYS A 3 11.228 4.882 0.003 1.00 0.00 O ATOM 32 CB CYS A 3 13.096 7.226 -1.681 1.00 0.00 C ATOM 33 SG CYS A 3 14.551 7.661 -0.706 1.00 0.00 S ATOM 0 H CYS A 3 12.390 9.047 -0.250 1.00 0.00 H new ATOM 0 HA CYS A 3 10.959 6.768 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.279 6.288 -2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.928 7.989 -2.441 1.00 0.00 H new ATOM 38 N GLY A 4 12.733 5.977 1.268 1.00 0.00 N ATOM 39 CA GLY A 4 13.095 4.811 2.133 1.00 0.00 C ATOM 40 C GLY A 4 14.597 4.680 2.478 1.00 0.00 C ATOM 41 O GLY A 4 14.949 4.566 3.652 1.00 0.00 O ATOM 0 H GLY A 4 13.181 6.848 1.553 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.531 4.882 3.063 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.773 3.897 1.634 1.00 0.00 H new ATOM 45 N TYR A 5 15.469 4.708 1.461 1.00 0.00 N ATOM 46 CA TYR A 5 16.937 4.952 1.589 1.00 0.00 C ATOM 47 C TYR A 5 17.276 6.361 2.195 1.00 0.00 C ATOM 48 O TYR A 5 16.544 7.321 1.943 1.00 0.00 O ATOM 49 CB TYR A 5 17.409 4.804 0.112 1.00 0.00 C ATOM 50 CG TYR A 5 18.910 4.886 -0.149 1.00 0.00 C ATOM 51 CD1 TYR A 5 19.693 3.734 -0.067 1.00 0.00 C ATOM 52 CD2 TYR A 5 19.493 6.093 -0.549 1.00 0.00 C ATOM 53 CE1 TYR A 5 21.045 3.787 -0.385 1.00 0.00 C ATOM 54 CE2 TYR A 5 20.848 6.144 -0.860 1.00 0.00 C ATOM 55 CZ TYR A 5 21.624 4.991 -0.778 1.00 0.00 C ATOM 56 OH TYR A 5 22.955 5.045 -1.081 1.00 0.00 O ATOM 0 H TYR A 5 15.178 4.559 0.495 1.00 0.00 H new ATOM 0 HA TYR A 5 17.432 4.270 2.281 1.00 0.00 H new ATOM 0 HB2 TYR A 5 17.052 3.845 -0.263 1.00 0.00 H new ATOM 0 HB3 TYR A 5 16.920 5.579 -0.479 1.00 0.00 H new ATOM 0 HD1 TYR A 5 19.248 2.800 0.244 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.890 6.987 -0.616 1.00 0.00 H new ATOM 0 HE1 TYR A 5 21.648 2.893 -0.327 1.00 0.00 H new ATOM 0 HE2 TYR A 5 21.298 7.077 -1.165 1.00 0.00 H new ATOM 0 HH TYR A 5 23.195 5.960 -1.337 1.00 0.00 H new ATOM 66 N LYS A 6 18.373 6.535 2.952 1.00 0.00 N ATOM 67 CA LYS A 6 18.557 7.723 3.850 1.00 0.00 C ATOM 68 C LYS A 6 19.141 9.038 3.192 1.00 0.00 C ATOM 69 O LYS A 6 19.962 9.746 3.783 1.00 0.00 O ATOM 70 CB LYS A 6 19.381 7.230 5.082 1.00 0.00 C ATOM 71 CG LYS A 6 18.917 5.961 5.848 1.00 0.00 C ATOM 72 CD LYS A 6 17.510 6.053 6.479 1.00 0.00 C ATOM 73 CE LYS A 6 16.925 4.699 6.912 1.00 0.00 C ATOM 74 NZ LYS A 6 17.678 4.112 8.038 1.00 0.00 N ATOM 0 H LYS A 6 19.153 5.878 2.971 1.00 0.00 H new ATOM 0 HA LYS A 6 17.567 8.076 4.139 1.00 0.00 H new ATOM 0 HB2 LYS A 6 20.402 7.054 4.744 1.00 0.00 H new ATOM 0 HB3 LYS A 6 19.420 8.050 5.799 1.00 0.00 H new ATOM 0 HG2 LYS A 6 18.936 5.114 5.162 1.00 0.00 H new ATOM 0 HG3 LYS A 6 19.638 5.748 6.637 1.00 0.00 H new ATOM 0 HD2 LYS A 6 17.555 6.711 7.347 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.832 6.517 5.762 1.00 0.00 H new ATOM 0 HE2 LYS A 6 15.882 4.829 7.201 1.00 0.00 H new ATOM 0 HE3 LYS A 6 16.938 4.010 6.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 17.254 3.200 8.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 18.668 3.964 7.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 17.644 4.758 8.853 1.00 0.00 H new ATOM 87 N LEU A 7 18.688 9.411 1.985 1.00 0.00 N ATOM 88 CA LEU A 7 19.223 10.586 1.224 1.00 0.00 C ATOM 89 C LEU A 7 18.156 11.527 0.549 1.00 0.00 C ATOM 90 O LEU A 7 18.502 12.625 0.102 1.00 0.00 O ATOM 91 CB LEU A 7 20.255 9.964 0.234 1.00 0.00 C ATOM 92 CG LEU A 7 21.229 10.897 -0.522 1.00 0.00 C ATOM 93 CD1 LEU A 7 22.055 11.793 0.418 1.00 0.00 C ATOM 94 CD2 LEU A 7 22.192 10.025 -1.345 1.00 0.00 C ATOM 0 H LEU A 7 17.941 8.917 1.496 1.00 0.00 H new ATOM 0 HA LEU A 7 19.680 11.304 1.905 1.00 0.00 H new ATOM 0 HB2 LEU A 7 20.855 9.246 0.793 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.696 9.399 -0.512 1.00 0.00 H new ATOM 0 HG LEU A 7 20.633 11.555 -1.154 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.719 12.424 -0.172 1.00 0.00 H new ATOM 0 HD12 LEU A 7 21.384 12.421 1.005 1.00 0.00 H new ATOM 0 HD13 LEU A 7 22.647 11.169 1.088 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.889 10.664 -1.887 1.00 0.00 H new ATOM 0 HD22 LEU A 7 22.748 9.367 -0.677 1.00 0.00 H new ATOM 0 HD23 LEU A 7 21.623 9.425 -2.055 1.00 0.00 H new ATOM 106 N CYS A 8 16.874 11.136 0.470 1.00 0.00 N ATOM 107 CA CYS A 8 15.840 11.823 -0.344 1.00 0.00 C ATOM 108 C CYS A 8 15.330 13.228 0.119 1.00 0.00 C ATOM 109 O CYS A 8 15.051 14.055 -0.753 1.00 0.00 O ATOM 110 CB CYS A 8 14.707 10.790 -0.502 1.00 0.00 C ATOM 111 SG CYS A 8 15.338 9.359 -1.405 1.00 0.00 S ATOM 0 H CYS A 8 16.515 10.325 0.973 1.00 0.00 H new ATOM 0 HA CYS A 8 16.302 12.121 -1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.337 10.484 0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.866 11.232 -1.037 1.00 0.00 H new ATOM 116 N HIS A 9 15.211 13.538 1.424 1.00 0.00 N ATOM 117 CA HIS A 9 14.746 14.884 1.880 1.00 0.00 C ATOM 118 C HIS A 9 15.851 16.009 1.858 1.00 0.00 C ATOM 119 O HIS A 9 16.979 15.723 2.280 1.00 0.00 O ATOM 120 CB HIS A 9 14.033 14.758 3.263 1.00 0.00 C ATOM 121 CG HIS A 9 12.535 15.039 3.182 1.00 0.00 C ATOM 122 ND1 HIS A 9 11.625 14.163 2.609 1.00 0.00 N ATOM 123 CD2 HIS A 9 11.938 16.289 3.406 1.00 0.00 C ATOM 124 CE1 HIS A 9 10.526 14.975 2.564 1.00 0.00 C ATOM 125 NE2 HIS A 9 10.608 16.260 3.025 1.00 0.00 N ATOM 0 H HIS A 9 15.425 12.890 2.182 1.00 0.00 H new ATOM 0 HA HIS A 9 14.024 15.232 1.142 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.189 13.754 3.657 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.491 15.452 3.968 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.444 17.150 3.817 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.594 14.602 2.165 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.895 16.987 3.074 1.00 0.00 H new HETATM 133 N HYP A 10 15.614 17.280 1.404 1.00 0.00 N HETATM 134 CA HYP A 10 14.307 17.774 0.868 1.00 0.00 C HETATM 135 C HYP A 10 13.887 17.233 -0.541 1.00 0.00 C HETATM 136 O HYP A 10 14.668 17.255 -1.494 1.00 0.00 O HETATM 137 CB HYP A 10 14.510 19.298 0.880 1.00 0.00 C HETATM 138 CG HYP A 10 16.010 19.533 0.790 1.00 0.00 C HETATM 139 CD HYP A 10 16.621 18.354 1.541 1.00 0.00 C HETATM 140 OD1 HYP A 10 16.328 20.778 1.396 1.00 0.00 O HETATM 0 HD23 HYP A 10 16.803 18.599 2.587 1.00 0.00 H new HETATM 0 HD22 HYP A 10 17.579 18.060 1.111 1.00 0.00 H new HETATM 0 HG HYP A 10 16.388 19.586 -0.231 1.00 0.00 H new HETATM 0 HD1 HYP A 10 17.294 20.931 1.341 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.993 19.765 0.042 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.102 19.737 1.791 1.00 0.00 H new HETATM 0 HA HYP A 10 13.473 17.417 1.472 1.00 0.00 H new ATOM 148 N CYS A 11 12.657 16.705 -0.652 1.00 0.00 N ATOM 149 CA CYS A 11 12.261 15.818 -1.773 1.00 0.00 C ATOM 150 C CYS A 11 11.544 16.576 -2.927 1.00 0.00 C ATOM 151 O CYS A 11 10.334 16.803 -2.960 1.00 0.00 O ATOM 152 CB CYS A 11 11.411 14.725 -1.096 1.00 0.00 C ATOM 153 SG CYS A 11 10.923 13.442 -2.260 1.00 0.00 S ATOM 0 H CYS A 11 11.911 16.875 0.023 1.00 0.00 H new ATOM 0 HA CYS A 11 13.116 15.387 -2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.977 14.278 -0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.521 15.176 -0.658 1.00 0.00 H new HETATM 158 N NH2 A 12 12.397 16.952 -3.929 1.00 0.00 N TER 161 NH2 A 12