USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 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 9 HIS : no HD1:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.253 5.858 -2.255 1.00 0.00 N ATOM 2 CA VAL A 1 8.993 6.620 -0.997 1.00 0.00 C ATOM 3 C VAL A 1 8.142 7.914 -1.224 1.00 0.00 C ATOM 4 O VAL A 1 7.014 7.999 -0.729 1.00 0.00 O ATOM 5 CB VAL A 1 10.272 6.832 -0.092 1.00 0.00 C ATOM 6 CG1 VAL A 1 10.587 5.605 0.784 1.00 0.00 C ATOM 7 CG2 VAL A 1 11.584 7.204 -0.817 1.00 0.00 C ATOM 0 H1 VAL A 1 9.820 5.014 -2.038 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.348 5.568 -2.679 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.772 6.461 -2.925 1.00 0.00 H new ATOM 0 HA VAL A 1 8.358 5.968 -0.397 1.00 0.00 H new ATOM 0 HB VAL A 1 9.966 7.695 0.500 1.00 0.00 H new ATOM 0 HG11 VAL A 1 11.474 5.805 1.385 1.00 0.00 H new ATOM 0 HG12 VAL A 1 9.742 5.401 1.442 1.00 0.00 H new ATOM 0 HG13 VAL A 1 10.768 4.740 0.146 1.00 0.00 H new ATOM 0 HG21 VAL A 1 12.383 7.321 -0.085 1.00 0.00 H new ATOM 0 HG22 VAL A 1 11.848 6.414 -1.520 1.00 0.00 H new ATOM 0 HG23 VAL A 1 11.448 8.140 -1.358 1.00 0.00 H new ATOM 18 N CYS A 2 8.700 8.955 -1.862 1.00 0.00 N ATOM 19 CA CYS A 2 8.322 10.373 -1.581 1.00 0.00 C ATOM 20 C CYS A 2 8.456 11.383 -2.781 1.00 0.00 C ATOM 21 O CYS A 2 8.675 11.012 -3.935 1.00 0.00 O ATOM 22 CB CYS A 2 9.256 10.740 -0.394 1.00 0.00 C ATOM 23 SG CYS A 2 10.990 10.398 -0.751 1.00 0.00 S ATOM 0 H CYS A 2 9.418 8.854 -2.580 1.00 0.00 H new ATOM 0 HA CYS A 2 7.256 10.454 -1.369 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.139 11.797 -0.157 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.953 10.179 0.490 1.00 0.00 H new ATOM 28 N CYS A 3 8.377 12.697 -2.507 1.00 0.00 N ATOM 29 CA CYS A 3 9.323 13.687 -3.100 1.00 0.00 C ATOM 30 C CYS A 3 10.100 14.464 -1.971 1.00 0.00 C ATOM 31 O CYS A 3 9.530 14.816 -0.933 1.00 0.00 O ATOM 32 CB CYS A 3 8.537 14.603 -4.048 1.00 0.00 C ATOM 33 SG CYS A 3 7.382 15.649 -3.141 1.00 0.00 S ATOM 0 H CYS A 3 7.678 13.105 -1.886 1.00 0.00 H new ATOM 0 HA CYS A 3 10.093 13.184 -3.685 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.230 15.227 -4.612 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.991 13.998 -4.772 1.00 0.00 H new ATOM 38 N GLY A 4 11.413 14.695 -2.137 1.00 0.00 N ATOM 39 CA GLY A 4 12.265 15.335 -1.082 1.00 0.00 C ATOM 40 C GLY A 4 12.518 14.537 0.227 1.00 0.00 C ATOM 41 O GLY A 4 12.190 15.010 1.315 1.00 0.00 O ATOM 0 H GLY A 4 11.922 14.453 -2.987 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.233 15.564 -1.527 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.805 16.286 -0.811 1.00 0.00 H new ATOM 45 N TYR A 5 13.086 13.330 0.113 1.00 0.00 N ATOM 46 CA TYR A 5 13.327 12.367 1.241 1.00 0.00 C ATOM 47 C TYR A 5 14.163 11.147 0.665 1.00 0.00 C ATOM 48 O TYR A 5 13.856 10.709 -0.450 1.00 0.00 O ATOM 49 CB TYR A 5 11.979 11.995 1.958 1.00 0.00 C ATOM 50 CG TYR A 5 11.909 10.786 2.912 1.00 0.00 C ATOM 51 CD1 TYR A 5 11.664 9.503 2.410 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.091 10.952 4.290 1.00 0.00 C ATOM 53 CE1 TYR A 5 11.572 8.413 3.268 1.00 0.00 C ATOM 54 CE2 TYR A 5 12.017 9.854 5.147 1.00 0.00 C ATOM 55 CZ TYR A 5 11.741 8.588 4.636 1.00 0.00 C ATOM 56 OH TYR A 5 11.719 7.500 5.463 1.00 0.00 O ATOM 0 H TYR A 5 13.407 12.968 -0.785 1.00 0.00 H new ATOM 0 HA TYR A 5 13.923 12.809 2.039 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.663 12.871 2.525 1.00 0.00 H new ATOM 0 HB3 TYR A 5 11.234 11.834 1.179 1.00 0.00 H new ATOM 0 HD1 TYR A 5 11.545 9.358 1.346 1.00 0.00 H new ATOM 0 HD2 TYR A 5 12.290 11.935 4.691 1.00 0.00 H new ATOM 0 HE1 TYR A 5 11.369 7.429 2.871 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.174 9.986 6.207 1.00 0.00 H new ATOM 0 HH TYR A 5 11.853 7.790 6.389 1.00 0.00 H new ATOM 66 N PRO A 6 15.207 10.572 1.347 1.00 0.00 N ATOM 67 CA PRO A 6 15.972 9.369 0.898 1.00 0.00 C ATOM 68 C PRO A 6 16.174 8.973 -0.601 1.00 0.00 C ATOM 69 O PRO A 6 17.151 9.397 -1.220 1.00 0.00 O ATOM 70 CB PRO A 6 15.431 8.328 1.889 1.00 0.00 C ATOM 71 CG PRO A 6 15.217 9.118 3.181 1.00 0.00 C ATOM 72 CD PRO A 6 15.338 10.604 2.817 1.00 0.00 C ATOM 0 HA PRO A 6 17.046 9.554 0.917 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.500 7.885 1.534 1.00 0.00 H new ATOM 0 HB3 PRO A 6 16.138 7.511 2.034 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.237 8.903 3.608 1.00 0.00 H new ATOM 0 HG3 PRO A 6 15.959 8.842 3.930 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.556 11.203 3.283 1.00 0.00 H new ATOM 0 HD3 PRO A 6 16.293 11.025 3.132 1.00 0.00 H new ATOM 80 N LEU A 7 15.281 8.162 -1.178 1.00 0.00 N ATOM 81 CA LEU A 7 15.383 7.719 -2.605 1.00 0.00 C ATOM 82 C LEU A 7 14.791 8.684 -3.697 1.00 0.00 C ATOM 83 O LEU A 7 15.139 8.558 -4.873 1.00 0.00 O ATOM 84 CB LEU A 7 14.751 6.303 -2.747 1.00 0.00 C ATOM 85 CG LEU A 7 15.166 5.172 -1.769 1.00 0.00 C ATOM 86 CD1 LEU A 7 14.381 3.896 -2.105 1.00 0.00 C ATOM 87 CD2 LEU A 7 16.674 4.887 -1.814 1.00 0.00 C ATOM 0 H LEU A 7 14.468 7.788 -0.689 1.00 0.00 H new ATOM 0 HA LEU A 7 16.452 7.719 -2.816 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.670 6.420 -2.669 1.00 0.00 H new ATOM 0 HB3 LEU A 7 14.962 5.953 -3.757 1.00 0.00 H new ATOM 0 HG LEU A 7 14.932 5.503 -0.757 1.00 0.00 H new ATOM 0 HD11 LEU A 7 14.671 3.100 -1.419 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.313 4.089 -2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.602 3.592 -3.128 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.914 4.088 -1.112 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.957 4.582 -2.822 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.223 5.788 -1.540 1.00 0.00 H new ATOM 99 N CYS A 8 13.883 9.609 -3.348 1.00 0.00 N ATOM 100 CA CYS A 8 13.117 10.424 -4.323 1.00 0.00 C ATOM 101 C CYS A 8 13.694 11.854 -4.592 1.00 0.00 C ATOM 102 O CYS A 8 14.324 12.471 -3.725 1.00 0.00 O ATOM 103 CB CYS A 8 11.694 10.480 -3.761 1.00 0.00 C ATOM 104 SG CYS A 8 11.668 11.484 -2.270 1.00 0.00 S ATOM 0 H CYS A 8 13.653 9.819 -2.377 1.00 0.00 H new ATOM 0 HA CYS A 8 13.169 9.961 -5.308 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.016 10.899 -4.504 1.00 0.00 H new ATOM 0 HB3 CYS A 8 11.341 9.473 -3.539 1.00 0.00 H new ATOM 109 N HIS A 9 13.429 12.411 -5.782 1.00 0.00 N ATOM 110 CA HIS A 9 13.815 13.810 -6.124 1.00 0.00 C ATOM 111 C HIS A 9 13.033 14.956 -5.371 1.00 0.00 C ATOM 112 O HIS A 9 11.876 14.748 -4.992 1.00 0.00 O ATOM 113 CB HIS A 9 13.746 13.989 -7.665 1.00 0.00 C ATOM 114 CG HIS A 9 12.359 14.054 -8.312 1.00 0.00 C ATOM 115 ND1 HIS A 9 11.544 12.951 -8.536 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.713 15.240 -8.693 1.00 0.00 C ATOM 117 CE1 HIS A 9 10.431 13.603 -9.016 1.00 0.00 C ATOM 118 NE2 HIS A 9 10.448 14.958 -9.166 1.00 0.00 N ATOM 0 H HIS A 9 12.947 11.921 -6.535 1.00 0.00 H new ATOM 0 HA HIS A 9 14.835 13.934 -5.759 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.279 14.905 -7.921 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.292 13.164 -8.123 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.143 16.228 -8.626 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.545 13.042 -9.274 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.729 15.586 -9.526 1.00 0.00 H new HETATM 126 N HYP A 10 13.594 16.185 -5.197 1.00 0.00 N HETATM 127 CA HYP A 10 12.823 17.405 -4.813 1.00 0.00 C HETATM 128 C HYP A 10 11.397 17.685 -5.413 1.00 0.00 C HETATM 129 O HYP A 10 11.202 17.659 -6.632 1.00 0.00 O HETATM 130 CB HYP A 10 13.823 18.478 -5.281 1.00 0.00 C HETATM 131 CG HYP A 10 15.214 17.918 -5.028 1.00 0.00 C HETATM 132 CD HYP A 10 15.036 16.456 -5.404 1.00 0.00 C HETATM 133 OD1 HYP A 10 15.545 18.070 -3.651 1.00 0.00 O HETATM 0 HD23 HYP A 10 15.654 15.809 -4.781 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.328 16.275 -6.438 1.00 0.00 H new HETATM 0 HG HYP A 10 16.016 18.406 -5.582 1.00 0.00 H new HETATM 0 HD1 HYP A 10 16.441 17.707 -3.488 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.683 18.703 -6.338 1.00 0.00 H new HETATM 0 HB2 HYP A 10 13.675 19.409 -4.734 1.00 0.00 H new HETATM 0 HA HYP A 10 12.535 17.340 -3.764 1.00 0.00 H new ATOM 141 N CYS A 11 10.416 18.019 -4.556 1.00 0.00 N ATOM 142 CA CYS A 11 8.998 18.239 -4.961 1.00 0.00 C ATOM 143 C CYS A 11 8.750 19.336 -6.053 1.00 0.00 C ATOM 144 O CYS A 11 9.039 20.519 -5.878 1.00 0.00 O ATOM 145 CB CYS A 11 8.244 18.592 -3.658 1.00 0.00 C ATOM 146 SG CYS A 11 8.336 17.261 -2.447 1.00 0.00 S ATOM 0 H CYS A 11 10.575 18.147 -3.557 1.00 0.00 H new ATOM 0 HA CYS A 11 8.643 17.330 -5.447 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.665 19.502 -3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.199 18.802 -3.888 1.00 0.00 H new HETATM 151 N NH2 A 12 8.235 18.994 -7.215 1.00 0.00 N TER 154 NH2 A 12