USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=4 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 Single : A 1 VAL N :NH3+ -171:sc= 0 (180deg=-0.119) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -149:sc= 0.61 (180deg=0.192) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.675 11.844 -1.054 1.00 0.00 N ATOM 2 CA VAL A 1 8.557 12.968 -0.617 1.00 0.00 C ATOM 3 C VAL A 1 10.041 12.495 -0.459 1.00 0.00 C ATOM 4 O VAL A 1 10.918 12.957 -1.194 1.00 0.00 O ATOM 5 CB VAL A 1 7.997 13.727 0.643 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.825 14.983 1.009 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.533 14.197 0.521 1.00 0.00 C ATOM 0 H1 VAL A 1 6.734 12.215 -1.297 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.090 11.381 -1.887 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.585 11.153 -0.282 1.00 0.00 H new ATOM 0 HA VAL A 1 8.555 13.714 -1.411 1.00 0.00 H new ATOM 0 HB VAL A 1 8.068 12.964 1.418 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.390 15.463 1.885 1.00 0.00 H new ATOM 0 HG12 VAL A 1 9.852 14.691 1.228 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.817 15.681 0.172 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.238 14.709 1.437 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.439 14.881 -0.323 1.00 0.00 H new ATOM 0 HG23 VAL A 1 5.886 13.334 0.363 1.00 0.00 H new ATOM 18 N CYS A 2 10.324 11.636 0.536 1.00 0.00 N ATOM 19 CA CYS A 2 11.664 11.534 1.165 1.00 0.00 C ATOM 20 C CYS A 2 12.198 10.064 1.221 1.00 0.00 C ATOM 21 O CYS A 2 11.908 9.314 2.161 1.00 0.00 O ATOM 22 CB CYS A 2 11.445 12.182 2.553 1.00 0.00 C ATOM 23 SG CYS A 2 12.983 12.263 3.483 1.00 0.00 S ATOM 0 H CYS A 2 9.637 10.993 0.930 1.00 0.00 H new ATOM 0 HA CYS A 2 12.447 12.037 0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.039 13.186 2.429 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.708 11.607 3.113 1.00 0.00 H new ATOM 28 N CYS A 3 12.998 9.653 0.221 1.00 0.00 N ATOM 29 CA CYS A 3 13.501 8.252 0.124 1.00 0.00 C ATOM 30 C CYS A 3 14.607 7.780 1.132 1.00 0.00 C ATOM 31 O CYS A 3 14.530 6.643 1.611 1.00 0.00 O ATOM 32 CB CYS A 3 13.899 7.993 -1.343 1.00 0.00 C ATOM 33 SG CYS A 3 15.428 8.827 -1.832 1.00 0.00 S ATOM 0 H CYS A 3 13.315 10.261 -0.534 1.00 0.00 H new ATOM 0 HA CYS A 3 12.669 7.627 0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.014 6.920 -1.496 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.090 8.323 -1.995 1.00 0.00 H new ATOM 38 N GLY A 4 15.636 8.590 1.433 1.00 0.00 N ATOM 39 CA GLY A 4 16.785 8.172 2.298 1.00 0.00 C ATOM 40 C GLY A 4 18.184 8.362 1.678 1.00 0.00 C ATOM 41 O GLY A 4 19.015 9.079 2.234 1.00 0.00 O ATOM 0 H GLY A 4 15.708 9.549 1.093 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.740 8.736 3.230 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.660 7.120 2.555 1.00 0.00 H new ATOM 45 N TYR A 5 18.456 7.717 0.538 1.00 0.00 N ATOM 46 CA TYR A 5 19.678 7.975 -0.282 1.00 0.00 C ATOM 47 C TYR A 5 19.780 9.429 -0.862 1.00 0.00 C ATOM 48 O TYR A 5 18.768 10.035 -1.231 1.00 0.00 O ATOM 49 CB TYR A 5 19.817 6.874 -1.379 1.00 0.00 C ATOM 50 CG TYR A 5 18.634 6.685 -2.351 1.00 0.00 C ATOM 51 CD1 TYR A 5 18.462 7.534 -3.449 1.00 0.00 C ATOM 52 CD2 TYR A 5 17.666 5.714 -2.075 1.00 0.00 C ATOM 53 CE1 TYR A 5 17.318 7.433 -4.239 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.526 5.615 -2.866 1.00 0.00 C ATOM 55 CZ TYR A 5 16.352 6.476 -3.945 1.00 0.00 C ATOM 56 OH TYR A 5 15.208 6.410 -4.692 1.00 0.00 O ATOM 0 H TYR A 5 17.846 7.000 0.146 1.00 0.00 H new ATOM 0 HA TYR A 5 20.532 7.912 0.392 1.00 0.00 H new ATOM 0 HB2 TYR A 5 20.705 7.098 -1.970 1.00 0.00 H new ATOM 0 HB3 TYR A 5 19.998 5.922 -0.880 1.00 0.00 H new ATOM 0 HD1 TYR A 5 19.217 8.269 -3.685 1.00 0.00 H new ATOM 0 HD2 TYR A 5 17.804 5.038 -1.244 1.00 0.00 H new ATOM 0 HE1 TYR A 5 17.182 8.098 -5.079 1.00 0.00 H new ATOM 0 HE2 TYR A 5 15.776 4.870 -2.643 1.00 0.00 H new ATOM 0 HH TYR A 5 14.639 5.686 -4.356 1.00 0.00 H new ATOM 66 N LYS A 6 21.000 9.985 -0.960 1.00 0.00 N ATOM 67 CA LYS A 6 21.202 11.437 -1.265 1.00 0.00 C ATOM 68 C LYS A 6 21.107 11.861 -2.779 1.00 0.00 C ATOM 69 O LYS A 6 21.883 12.671 -3.291 1.00 0.00 O ATOM 70 CB LYS A 6 22.511 11.899 -0.563 1.00 0.00 C ATOM 71 CG LYS A 6 22.564 11.897 0.986 1.00 0.00 C ATOM 72 CD LYS A 6 21.520 12.794 1.688 1.00 0.00 C ATOM 73 CE LYS A 6 20.288 12.021 2.185 1.00 0.00 C ATOM 74 NZ LYS A 6 19.278 12.968 2.682 1.00 0.00 N ATOM 0 H LYS A 6 21.868 9.463 -0.835 1.00 0.00 H new ATOM 0 HA LYS A 6 20.344 11.973 -0.859 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.321 11.264 -0.922 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.727 12.913 -0.900 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.431 10.873 1.335 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.559 12.214 1.299 1.00 0.00 H new ATOM 0 HD2 LYS A 6 21.992 13.294 2.534 1.00 0.00 H new ATOM 0 HD3 LYS A 6 21.197 13.572 0.997 1.00 0.00 H new ATOM 0 HE2 LYS A 6 19.872 11.421 1.376 1.00 0.00 H new ATOM 0 HE3 LYS A 6 20.575 11.331 2.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 18.733 12.524 3.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 19.750 13.822 3.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 18.636 13.229 1.907 1.00 0.00 H new ATOM 87 N LEU A 7 20.048 11.419 -3.462 1.00 0.00 N ATOM 88 CA LEU A 7 19.218 12.325 -4.311 1.00 0.00 C ATOM 89 C LEU A 7 18.083 13.068 -3.513 1.00 0.00 C ATOM 90 O LEU A 7 17.704 14.174 -3.898 1.00 0.00 O ATOM 91 CB LEU A 7 18.594 11.531 -5.495 1.00 0.00 C ATOM 92 CG LEU A 7 19.563 11.058 -6.608 1.00 0.00 C ATOM 93 CD1 LEU A 7 20.160 9.683 -6.286 1.00 0.00 C ATOM 94 CD2 LEU A 7 18.851 10.973 -7.966 1.00 0.00 C ATOM 0 H LEU A 7 19.734 10.449 -3.454 1.00 0.00 H new ATOM 0 HA LEU A 7 19.893 13.094 -4.686 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.091 10.654 -5.088 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.827 12.154 -5.955 1.00 0.00 H new ATOM 0 HG LEU A 7 20.362 11.797 -6.658 1.00 0.00 H new ATOM 0 HD11 LEU A 7 20.835 9.382 -7.088 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.712 9.737 -5.348 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.358 8.951 -6.193 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.557 10.639 -8.726 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.025 10.264 -7.900 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.465 11.956 -8.237 1.00 0.00 H new ATOM 106 N CYS A 8 17.508 12.471 -2.450 1.00 0.00 N ATOM 107 CA CYS A 8 16.398 13.062 -1.671 1.00 0.00 C ATOM 108 C CYS A 8 16.900 14.102 -0.614 1.00 0.00 C ATOM 109 O CYS A 8 17.414 13.732 0.447 1.00 0.00 O ATOM 110 CB CYS A 8 15.645 11.853 -1.073 1.00 0.00 C ATOM 111 SG CYS A 8 15.113 10.726 -2.381 1.00 0.00 S ATOM 0 H CYS A 8 17.802 11.558 -2.104 1.00 0.00 H new ATOM 0 HA CYS A 8 15.726 13.658 -2.288 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.292 11.326 -0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.779 12.200 -0.509 1.00 0.00 H new ATOM 116 N HIS A 9 16.758 15.404 -0.915 1.00 0.00 N ATOM 117 CA HIS A 9 17.259 16.507 -0.037 1.00 0.00 C ATOM 118 C HIS A 9 16.111 17.224 0.775 1.00 0.00 C ATOM 119 O HIS A 9 16.118 17.065 2.001 1.00 0.00 O ATOM 120 CB HIS A 9 18.250 17.426 -0.809 1.00 0.00 C ATOM 121 CG HIS A 9 19.557 16.750 -1.229 1.00 0.00 C ATOM 122 ND1 HIS A 9 19.806 16.338 -2.529 1.00 0.00 N ATOM 123 CD2 HIS A 9 20.605 16.365 -0.374 1.00 0.00 C ATOM 124 CE1 HIS A 9 21.012 15.716 -2.337 1.00 0.00 C ATOM 125 NE2 HIS A 9 21.574 15.685 -1.091 1.00 0.00 N ATOM 0 H HIS A 9 16.298 15.733 -1.764 1.00 0.00 H new ATOM 0 HA HIS A 9 17.858 16.074 0.764 1.00 0.00 H new ATOM 0 HB2 HIS A 9 17.751 17.807 -1.700 1.00 0.00 H new ATOM 0 HB3 HIS A 9 18.487 18.287 -0.184 1.00 0.00 H new ATOM 0 HD2 HIS A 9 20.647 16.570 0.686 1.00 0.00 H new ATOM 0 HE1 HIS A 9 21.518 15.250 -3.170 1.00 0.00 H new ATOM 0 HE2 HIS A 9 22.455 15.277 -0.779 1.00 0.00 H new HETATM 133 N HYP A 10 15.100 17.958 0.215 1.00 0.00 N HETATM 134 CA HYP A 10 13.947 18.495 0.997 1.00 0.00 C HETATM 135 C HYP A 10 12.960 17.389 1.515 1.00 0.00 C HETATM 136 O HYP A 10 12.208 16.778 0.748 1.00 0.00 O HETATM 137 CB HYP A 10 13.322 19.499 0.006 1.00 0.00 C HETATM 138 CG HYP A 10 13.723 19.015 -1.385 1.00 0.00 C HETATM 139 CD HYP A 10 15.100 18.387 -1.193 1.00 0.00 C HETATM 140 OD1 HYP A 10 13.774 20.098 -2.303 1.00 0.00 O HETATM 0 HD23 HYP A 10 15.897 19.103 -1.392 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.252 17.544 -1.867 1.00 0.00 H new HETATM 0 HG HYP A 10 13.006 18.307 -1.800 1.00 0.00 H new HETATM 0 HD1 HYP A 10 14.035 19.765 -3.187 1.00 0.00 H new HETATM 0 HB3 HYP A 10 12.238 19.529 0.112 1.00 0.00 H new HETATM 0 HB2 HYP A 10 13.689 20.509 0.189 1.00 0.00 H new HETATM 0 HA HYP A 10 14.241 18.960 1.938 1.00 0.00 H new ATOM 148 N CYS A 11 13.031 17.089 2.820 1.00 0.00 N ATOM 149 CA CYS A 11 12.345 15.925 3.439 1.00 0.00 C ATOM 150 C CYS A 11 11.038 16.277 4.202 1.00 0.00 C ATOM 151 O CYS A 11 10.014 15.600 4.127 1.00 0.00 O ATOM 152 CB CYS A 11 13.393 15.239 4.340 1.00 0.00 C ATOM 153 SG CYS A 11 12.806 13.637 4.928 1.00 0.00 S ATOM 154 OXT CYS A 11 11.139 17.392 4.987 1.00 0.00 O ATOM 0 H CYS A 11 13.567 17.645 3.487 1.00 0.00 H new ATOM 0 HA CYS A 11 11.989 15.254 2.657 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.322 15.107 3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.619 15.881 5.192 1.00 0.00 H new TER 160 CYS A 11