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 Single : A 1 VAL N :NH3+ -179:sc= 0 (180deg=-0.00146) 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 9 HIS : no HD1:sc= -0.0565 K(o=-0.056,f=-1.2) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.995 7.807 4.108 1.00 0.00 N ATOM 2 CA VAL A 1 8.722 8.353 2.921 1.00 0.00 C ATOM 3 C VAL A 1 9.349 9.767 3.179 1.00 0.00 C ATOM 4 O VAL A 1 8.773 10.604 3.884 1.00 0.00 O ATOM 5 CB VAL A 1 7.878 8.292 1.600 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.622 6.851 1.109 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.537 9.060 1.626 1.00 0.00 C ATOM 0 H1 VAL A 1 7.618 6.865 3.881 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.650 7.734 4.913 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.210 8.443 4.357 1.00 0.00 H new ATOM 0 HA VAL A 1 9.565 7.681 2.764 1.00 0.00 H new ATOM 0 HB VAL A 1 8.525 8.812 0.893 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.033 6.878 0.192 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.575 6.358 0.914 1.00 0.00 H new ATOM 0 HG13 VAL A 1 7.077 6.297 1.874 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.037 8.951 0.664 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.901 8.655 2.414 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.726 10.116 1.819 1.00 0.00 H new ATOM 18 N CYS A 2 10.532 10.034 2.596 1.00 0.00 N ATOM 19 CA CYS A 2 11.225 11.353 2.678 1.00 0.00 C ATOM 20 C CYS A 2 11.489 11.931 1.248 1.00 0.00 C ATOM 21 O CYS A 2 10.686 12.739 0.770 1.00 0.00 O ATOM 22 CB CYS A 2 12.457 11.169 3.595 1.00 0.00 C ATOM 23 SG CYS A 2 13.140 12.774 4.044 1.00 0.00 S ATOM 0 H CYS A 2 11.045 9.343 2.049 1.00 0.00 H new ATOM 0 HA CYS A 2 10.612 12.128 3.138 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.173 10.622 4.494 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.214 10.573 3.085 1.00 0.00 H new ATOM 28 N CYS A 3 12.549 11.502 0.543 1.00 0.00 N ATOM 29 CA CYS A 3 12.667 11.634 -0.933 1.00 0.00 C ATOM 30 C CYS A 3 12.780 10.224 -1.601 1.00 0.00 C ATOM 31 O CYS A 3 13.530 9.347 -1.155 1.00 0.00 O ATOM 32 CB CYS A 3 13.876 12.535 -1.250 1.00 0.00 C ATOM 33 SG CYS A 3 14.256 12.449 -3.017 1.00 0.00 S ATOM 0 H CYS A 3 13.355 11.051 0.975 1.00 0.00 H new ATOM 0 HA CYS A 3 11.773 12.100 -1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.659 13.564 -0.965 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.741 12.218 -0.667 1.00 0.00 H new ATOM 38 N GLY A 4 12.023 10.006 -2.693 1.00 0.00 N ATOM 39 CA GLY A 4 12.019 8.706 -3.423 1.00 0.00 C ATOM 40 C GLY A 4 11.303 7.550 -2.686 1.00 0.00 C ATOM 41 O GLY A 4 10.093 7.361 -2.832 1.00 0.00 O ATOM 0 H GLY A 4 11.403 10.709 -3.096 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.542 8.851 -4.392 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.050 8.411 -3.617 1.00 0.00 H new ATOM 45 N TYR A 5 12.052 6.821 -1.852 1.00 0.00 N ATOM 46 CA TYR A 5 11.466 5.994 -0.762 1.00 0.00 C ATOM 47 C TYR A 5 11.690 6.731 0.607 1.00 0.00 C ATOM 48 O TYR A 5 11.100 7.790 0.824 1.00 0.00 O ATOM 49 CB TYR A 5 11.995 4.540 -0.961 1.00 0.00 C ATOM 50 CG TYR A 5 11.440 3.474 0.003 1.00 0.00 C ATOM 51 CD1 TYR A 5 10.089 3.113 -0.032 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.295 2.827 0.901 1.00 0.00 C ATOM 53 CE1 TYR A 5 9.606 2.112 0.807 1.00 0.00 C ATOM 54 CE2 TYR A 5 11.811 1.828 1.741 1.00 0.00 C ATOM 55 CZ TYR A 5 10.465 1.471 1.693 1.00 0.00 C ATOM 56 OH TYR A 5 9.982 0.485 2.514 1.00 0.00 O ATOM 0 H TYR A 5 13.070 6.779 -1.902 1.00 0.00 H new ATOM 0 HA TYR A 5 10.382 5.879 -0.776 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.768 4.230 -1.981 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.081 4.555 -0.866 1.00 0.00 H new ATOM 0 HD1 TYR A 5 9.417 3.613 -0.713 1.00 0.00 H new ATOM 0 HD2 TYR A 5 13.338 3.104 0.943 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.563 1.833 0.770 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.478 1.330 2.429 1.00 0.00 H new ATOM 0 HH TYR A 5 10.710 0.138 3.071 1.00 0.00 H new ATOM 66 N LYS A 6 12.508 6.197 1.523 1.00 0.00 N ATOM 67 CA LYS A 6 12.672 6.742 2.911 1.00 0.00 C ATOM 68 C LYS A 6 13.952 7.603 3.198 1.00 0.00 C ATOM 69 O LYS A 6 14.055 8.198 4.273 1.00 0.00 O ATOM 70 CB LYS A 6 12.575 5.534 3.880 1.00 0.00 C ATOM 71 CG LYS A 6 11.175 4.886 3.990 1.00 0.00 C ATOM 72 CD LYS A 6 11.161 3.756 5.028 1.00 0.00 C ATOM 73 CE LYS A 6 9.754 3.181 5.209 1.00 0.00 C ATOM 74 NZ LYS A 6 9.776 2.138 6.251 1.00 0.00 N ATOM 0 H LYS A 6 13.083 5.374 1.340 1.00 0.00 H new ATOM 0 HA LYS A 6 11.877 7.474 3.056 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.285 4.773 3.558 1.00 0.00 H new ATOM 0 HB3 LYS A 6 12.886 5.860 4.873 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.442 5.644 4.266 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.877 4.493 3.018 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.842 2.964 4.715 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.527 4.133 5.983 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.060 3.973 5.488 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.398 2.762 4.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.819 1.749 6.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.426 1.377 5.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.098 2.551 7.149 1.00 0.00 H new ATOM 87 N LEU A 7 14.918 7.698 2.276 1.00 0.00 N ATOM 88 CA LEU A 7 16.161 8.494 2.456 1.00 0.00 C ATOM 89 C LEU A 7 15.897 10.034 2.367 1.00 0.00 C ATOM 90 O LEU A 7 15.337 10.516 1.378 1.00 0.00 O ATOM 91 CB LEU A 7 17.180 8.083 1.353 1.00 0.00 C ATOM 92 CG LEU A 7 17.865 6.696 1.447 1.00 0.00 C ATOM 93 CD1 LEU A 7 16.966 5.529 0.997 1.00 0.00 C ATOM 94 CD2 LEU A 7 19.115 6.687 0.559 1.00 0.00 C ATOM 0 H LEU A 7 14.868 7.225 1.374 1.00 0.00 H new ATOM 0 HA LEU A 7 16.554 8.287 3.451 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.665 8.132 0.394 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.966 8.838 1.332 1.00 0.00 H new ATOM 0 HG LEU A 7 18.103 6.547 2.500 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.513 4.591 1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.075 5.493 1.624 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.673 5.676 -0.042 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.600 5.713 0.623 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.829 6.883 -0.474 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.807 7.459 0.897 1.00 0.00 H new ATOM 106 N CYS A 8 16.358 10.824 3.352 1.00 0.00 N ATOM 107 CA CYS A 8 16.377 12.310 3.227 1.00 0.00 C ATOM 108 C CYS A 8 17.621 12.873 2.444 1.00 0.00 C ATOM 109 O CYS A 8 18.391 13.700 2.939 1.00 0.00 O ATOM 110 CB CYS A 8 16.235 12.871 4.659 1.00 0.00 C ATOM 111 SG CYS A 8 14.611 12.549 5.386 1.00 0.00 S ATOM 0 H CYS A 8 16.721 10.473 4.238 1.00 0.00 H new ATOM 0 HA CYS A 8 15.546 12.644 2.605 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.005 12.431 5.293 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.412 13.946 4.641 1.00 0.00 H new ATOM 116 N HIS A 9 17.812 12.440 1.187 1.00 0.00 N ATOM 117 CA HIS A 9 18.700 13.129 0.206 1.00 0.00 C ATOM 118 C HIS A 9 17.988 14.400 -0.410 1.00 0.00 C ATOM 119 O HIS A 9 16.817 14.296 -0.793 1.00 0.00 O ATOM 120 CB HIS A 9 19.289 12.125 -0.836 1.00 0.00 C ATOM 121 CG HIS A 9 18.424 11.024 -1.466 1.00 0.00 C ATOM 122 ND1 HIS A 9 17.071 11.139 -1.729 1.00 0.00 N ATOM 123 CD2 HIS A 9 18.865 9.717 -1.746 1.00 0.00 C ATOM 124 CE1 HIS A 9 16.791 9.854 -2.099 1.00 0.00 C ATOM 125 NE2 HIS A 9 17.807 8.940 -2.189 1.00 0.00 N ATOM 0 H HIS A 9 17.361 11.605 0.812 1.00 0.00 H new ATOM 0 HA HIS A 9 19.573 13.522 0.727 1.00 0.00 H new ATOM 0 HB2 HIS A 9 19.692 12.719 -1.656 1.00 0.00 H new ATOM 0 HB3 HIS A 9 20.133 11.629 -0.356 1.00 0.00 H new ATOM 0 HD2 HIS A 9 19.881 9.370 -1.632 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.775 9.561 -2.319 1.00 0.00 H new ATOM 0 HE2 HIS A 9 17.790 7.967 -2.494 1.00 0.00 H new HETATM 133 N HYP A 10 18.593 15.626 -0.478 1.00 0.00 N HETATM 134 CA HYP A 10 17.835 16.889 -0.747 1.00 0.00 C HETATM 135 C HYP A 10 17.434 17.104 -2.250 1.00 0.00 C HETATM 136 O HYP A 10 18.179 17.686 -3.045 1.00 0.00 O HETATM 137 CB HYP A 10 18.793 17.950 -0.150 1.00 0.00 C HETATM 138 CG HYP A 10 20.187 17.345 -0.297 1.00 0.00 C HETATM 139 CD HYP A 10 19.958 15.879 0.024 1.00 0.00 C HETATM 140 OD1 HYP A 10 21.123 17.897 0.619 1.00 0.00 O HETATM 0 HD23 HYP A 10 20.035 15.686 1.094 1.00 0.00 H new HETATM 0 HD22 HYP A 10 20.692 15.241 -0.469 1.00 0.00 H new HETATM 0 HG HYP A 10 20.608 17.533 -1.285 1.00 0.00 H new HETATM 0 HD1 HYP A 10 21.998 17.476 0.486 1.00 0.00 H new HETATM 0 HB3 HYP A 10 18.715 18.898 -0.683 1.00 0.00 H new HETATM 0 HB2 HYP A 10 18.558 18.152 0.895 1.00 0.00 H new HETATM 0 HA HYP A 10 16.842 16.914 -0.299 1.00 0.00 H new ATOM 148 N CYS A 11 16.250 16.610 -2.641 1.00 0.00 N ATOM 149 CA CYS A 11 15.872 16.447 -4.068 1.00 0.00 C ATOM 150 C CYS A 11 15.290 17.731 -4.721 1.00 0.00 C ATOM 151 O CYS A 11 14.181 18.203 -4.468 1.00 0.00 O ATOM 152 CB CYS A 11 14.879 15.272 -4.096 1.00 0.00 C ATOM 153 SG CYS A 11 15.670 13.764 -3.510 1.00 0.00 S ATOM 154 OXT CYS A 11 16.155 18.308 -5.603 1.00 0.00 O ATOM 0 H CYS A 11 15.526 16.311 -1.988 1.00 0.00 H new ATOM 0 HA CYS A 11 16.757 16.247 -4.672 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.016 15.503 -3.472 1.00 0.00 H new ATOM 0 HB3 CYS A 11 14.509 15.125 -5.111 1.00 0.00 H new TER 160 CYS A 11