USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 hydrogens (0 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 Set 1.1: A 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 11 HIS : no HD1:sc= -0.265 K(o=-0.27,f=-1.1) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 157:sc= -0.152 (180deg=-0.85) USER MOD ----------------------------------------------------------------- ATOM 22 N VAL A 3 2.080 -2.613 -5.820 1.00 0.00 N ATOM 23 CA VAL A 3 1.114 -1.926 -4.977 1.00 0.00 C ATOM 24 C VAL A 3 0.697 -2.834 -3.829 1.00 0.00 C ATOM 25 O VAL A 3 0.343 -3.993 -4.040 1.00 0.00 O ATOM 26 CB VAL A 3 -0.143 -1.498 -5.760 1.00 0.00 C ATOM 27 CG1 VAL A 3 -0.982 -0.525 -4.945 1.00 0.00 C ATOM 28 CG2 VAL A 3 0.234 -0.893 -7.104 1.00 0.00 C ATOM 0 HA VAL A 3 1.598 -1.026 -4.598 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.743 -2.388 -5.948 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.864 -0.237 -5.517 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.293 -1.002 -4.016 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.391 0.362 -4.717 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.670 -0.599 -7.637 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.863 -0.017 -6.945 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.780 -1.629 -7.694 1.00 0.00 H new ATOM 38 N CYS A 4 0.748 -2.309 -2.621 1.00 0.00 N ATOM 39 CA CYS A 4 0.382 -3.078 -1.442 1.00 0.00 C ATOM 40 C CYS A 4 -0.816 -2.449 -0.745 1.00 0.00 C ATOM 41 O CYS A 4 -0.758 -1.301 -0.304 1.00 0.00 O ATOM 42 CB CYS A 4 1.555 -3.143 -0.463 1.00 0.00 C ATOM 43 SG CYS A 4 3.140 -3.662 -1.200 1.00 0.00 S ATOM 0 H CYS A 4 1.040 -1.351 -2.427 1.00 0.00 H new ATOM 0 HA CYS A 4 0.122 -4.086 -1.764 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.686 -2.161 -0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.301 -3.834 0.341 1.00 0.00 H new ATOM 0 HG CYS A 4 4.060 -3.679 -0.282 1.00 0.00 H new ATOM 48 N CYS A 5 -1.893 -3.205 -0.631 1.00 0.00 N ATOM 49 CA CYS A 5 -3.094 -2.728 0.027 1.00 0.00 C ATOM 50 C CYS A 5 -3.229 -3.399 1.381 1.00 0.00 C ATOM 51 O CYS A 5 -3.113 -4.618 1.491 1.00 0.00 O ATOM 52 CB CYS A 5 -4.325 -3.014 -0.834 1.00 0.00 C ATOM 53 SG CYS A 5 -4.257 -2.267 -2.495 1.00 0.00 S ATOM 0 H CYS A 5 -1.959 -4.158 -0.988 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.020 -1.650 0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.441 -4.093 -0.936 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.211 -2.645 -0.317 1.00 0.00 H new ATOM 58 N GLY A 6 -3.446 -2.602 2.409 1.00 0.00 N ATOM 59 CA GLY A 6 -3.567 -3.153 3.748 1.00 0.00 C ATOM 60 C GLY A 6 -4.718 -2.563 4.542 1.00 0.00 C ATOM 61 O GLY A 6 -5.866 -2.971 4.380 1.00 0.00 O ATOM 0 H GLY A 6 -3.541 -1.588 2.348 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.700 -4.233 3.678 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.637 -2.981 4.289 1.00 0.00 H new ATOM 65 N TYR A 7 -4.393 -1.606 5.404 1.00 0.00 N ATOM 66 CA TYR A 7 -5.370 -0.929 6.260 1.00 0.00 C ATOM 67 C TYR A 7 -6.287 -0.007 5.455 1.00 0.00 C ATOM 68 O TYR A 7 -6.288 1.208 5.648 1.00 0.00 O ATOM 69 CB TYR A 7 -4.640 -0.143 7.363 1.00 0.00 C ATOM 70 CG TYR A 7 -3.317 0.463 6.922 1.00 0.00 C ATOM 71 CD1 TYR A 7 -3.245 1.337 5.842 1.00 0.00 C ATOM 72 CD2 TYR A 7 -2.137 0.145 7.582 1.00 0.00 C ATOM 73 CE1 TYR A 7 -2.041 1.874 5.434 1.00 0.00 C ATOM 74 CE2 TYR A 7 -0.926 0.682 7.182 1.00 0.00 C ATOM 75 CZ TYR A 7 -0.883 1.545 6.106 1.00 0.00 C ATOM 76 OH TYR A 7 0.320 2.075 5.699 1.00 0.00 O ATOM 0 H TYR A 7 -3.437 -1.273 5.532 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.002 -1.689 6.719 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.292 0.655 7.718 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.459 -0.807 8.208 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -4.149 1.600 5.313 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.165 -0.533 8.422 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.006 2.549 4.592 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.019 0.427 7.709 1.00 0.00 H new ATOM 0 HH TYR A 7 1.037 1.743 6.279 1.00 0.00 H new ATOM 86 N LYS A 8 -7.037 -0.617 4.537 1.00 0.00 N ATOM 87 CA LYS A 8 -7.972 0.072 3.633 1.00 0.00 C ATOM 88 C LYS A 8 -7.276 1.224 2.912 1.00 0.00 C ATOM 89 O LYS A 8 -7.881 2.253 2.593 1.00 0.00 O ATOM 90 CB LYS A 8 -9.249 0.551 4.360 1.00 0.00 C ATOM 91 CG LYS A 8 -9.062 1.752 5.273 1.00 0.00 C ATOM 92 CD LYS A 8 -10.389 2.340 5.710 1.00 0.00 C ATOM 93 CE LYS A 8 -10.187 3.656 6.442 1.00 0.00 C ATOM 94 NZ LYS A 8 -9.407 4.626 5.622 1.00 0.00 N ATOM 0 H LYS A 8 -7.014 -1.627 4.394 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.295 -0.654 2.887 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.003 0.797 3.612 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.644 -0.276 4.950 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.489 1.455 6.152 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.479 2.514 4.756 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.025 2.498 4.839 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.907 1.634 6.359 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.157 4.087 6.692 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.668 3.474 7.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.609 5.594 5.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.391 4.431 5.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.676 4.531 4.622 1.00 0.00 H new ATOM 108 N LEU A 9 -5.995 1.026 2.653 1.00 0.00 N ATOM 109 CA LEU A 9 -5.175 2.003 1.967 1.00 0.00 C ATOM 110 C LEU A 9 -4.065 1.276 1.225 1.00 0.00 C ATOM 111 O LEU A 9 -3.389 0.413 1.795 1.00 0.00 O ATOM 112 CB LEU A 9 -4.588 3.005 2.966 1.00 0.00 C ATOM 113 CG LEU A 9 -3.717 4.109 2.361 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.536 4.998 1.436 1.00 0.00 C ATOM 115 CD2 LEU A 9 -3.069 4.934 3.462 1.00 0.00 C ATOM 0 H LEU A 9 -5.494 0.177 2.915 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.785 2.559 1.256 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.409 3.472 3.510 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.993 2.457 3.696 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.930 3.641 1.770 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.896 5.775 1.018 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.952 4.397 0.628 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.347 5.460 1.999 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.453 5.715 3.017 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.843 5.390 4.079 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.446 4.289 4.081 1.00 0.00 H new ATOM 127 N CYS A 10 -3.885 1.609 -0.036 1.00 0.00 N ATOM 128 CA CYS A 10 -2.860 0.975 -0.840 1.00 0.00 C ATOM 129 C CYS A 10 -1.641 1.882 -0.953 1.00 0.00 C ATOM 130 O CYS A 10 -1.769 3.085 -1.169 1.00 0.00 O ATOM 131 CB CYS A 10 -3.401 0.638 -2.231 1.00 0.00 C ATOM 132 SG CYS A 10 -4.920 -0.368 -2.213 1.00 0.00 S ATOM 0 H CYS A 10 -4.434 2.315 -0.527 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.562 0.047 -0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.599 1.566 -2.767 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.631 0.105 -2.789 1.00 0.00 H new ATOM 137 N HIS A 11 -0.463 1.299 -0.808 1.00 0.00 N ATOM 138 CA HIS A 11 0.780 2.050 -0.899 1.00 0.00 C ATOM 139 C HIS A 11 1.808 1.255 -1.695 1.00 0.00 C ATOM 140 O HIS A 11 1.884 0.033 -1.566 1.00 0.00 O ATOM 141 CB HIS A 11 1.323 2.405 0.496 1.00 0.00 C ATOM 142 CG HIS A 11 1.559 1.232 1.407 1.00 0.00 C ATOM 143 ND1 HIS A 11 2.545 0.286 1.197 1.00 0.00 N ATOM 144 CD2 HIS A 11 0.927 0.861 2.546 1.00 0.00 C ATOM 145 CE1 HIS A 11 2.506 -0.612 2.163 1.00 0.00 C ATOM 146 NE2 HIS A 11 1.535 -0.286 2.994 1.00 0.00 N ATOM 0 H HIS A 11 -0.340 0.303 -0.626 1.00 0.00 H new ATOM 0 HA HIS A 11 0.579 2.987 -1.418 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.261 2.947 0.376 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.622 3.085 0.979 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.099 1.372 3.015 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.158 -1.468 2.257 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.277 -0.803 3.835 1.00 0.00 H new