USER MOD reduce.3.24.130724 H: found=0, std=0, add=50, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 49 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 Single : A 3 CYS SG : rot 22:sc= 0.13 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=-0.17) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.563 8.727 -1.864 1.00 0.00 N ATOM 19 CA CYS A 2 8.788 9.961 -1.541 1.00 0.00 C ATOM 20 C CYS A 2 8.589 10.952 -2.746 1.00 0.00 C ATOM 21 O CYS A 2 8.884 10.647 -3.902 1.00 0.00 O ATOM 22 CB CYS A 2 9.592 10.591 -0.374 1.00 0.00 C ATOM 23 SG CYS A 2 11.356 10.705 -0.706 1.00 0.00 S ATOM 0 HA CYS A 2 7.757 9.724 -1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.202 11.588 -0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.436 9.998 0.527 1.00 0.00 H new ATOM 28 N CYS A 3 8.155 12.198 -2.493 1.00 0.00 N ATOM 29 CA CYS A 3 8.874 13.374 -3.064 1.00 0.00 C ATOM 30 C CYS A 3 9.482 14.266 -1.922 1.00 0.00 C ATOM 31 O CYS A 3 8.812 14.584 -0.933 1.00 0.00 O ATOM 32 CB CYS A 3 7.952 14.131 -4.032 1.00 0.00 C ATOM 33 SG CYS A 3 6.619 15.004 -3.179 1.00 0.00 S ATOM 0 H CYS A 3 7.342 12.424 -1.920 1.00 0.00 H new ATOM 0 HA CYS A 3 9.728 13.040 -3.653 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.542 14.846 -4.606 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.523 13.427 -4.745 1.00 0.00 H new ATOM 0 HG CYS A 3 6.957 15.209 -1.941 1.00 0.00 H new ATOM 38 N GLY A 4 10.769 14.629 -2.028 1.00 0.00 N ATOM 39 CA GLY A 4 11.492 15.395 -0.966 1.00 0.00 C ATOM 40 C GLY A 4 11.855 14.639 0.342 1.00 0.00 C ATOM 41 O GLY A 4 11.353 14.984 1.411 1.00 0.00 O ATOM 0 H GLY A 4 11.346 14.409 -2.840 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.415 15.781 -1.399 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.881 16.257 -0.698 1.00 0.00 H new ATOM 45 N TYR A 5 12.700 13.607 0.229 1.00 0.00 N ATOM 46 CA TYR A 5 13.175 12.706 1.336 1.00 0.00 C ATOM 47 C TYR A 5 14.238 11.699 0.711 1.00 0.00 C ATOM 48 O TYR A 5 14.059 11.289 -0.444 1.00 0.00 O ATOM 49 CB TYR A 5 11.973 12.071 2.127 1.00 0.00 C ATOM 50 CG TYR A 5 12.144 10.779 2.952 1.00 0.00 C ATOM 51 CD1 TYR A 5 12.152 9.534 2.315 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.270 10.826 4.345 1.00 0.00 C ATOM 53 CE1 TYR A 5 12.235 8.361 3.057 1.00 0.00 C ATOM 54 CE2 TYR A 5 12.370 9.649 5.085 1.00 0.00 C ATOM 55 CZ TYR A 5 12.315 8.416 4.442 1.00 0.00 C ATOM 56 OH TYR A 5 12.353 7.248 5.154 1.00 0.00 O ATOM 0 H TYR A 5 13.102 13.348 -0.672 1.00 0.00 H new ATOM 0 HA TYR A 5 13.693 13.255 2.122 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.603 12.836 2.810 1.00 0.00 H new ATOM 0 HB3 TYR A 5 11.181 11.882 1.402 1.00 0.00 H new ATOM 0 HD1 TYR A 5 12.093 9.483 1.238 1.00 0.00 H new ATOM 0 HD2 TYR A 5 12.290 11.780 4.850 1.00 0.00 H new ATOM 0 HE1 TYR A 5 12.237 7.405 2.555 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.490 9.694 6.157 1.00 0.00 H new ATOM 0 HH TYR A 5 12.410 7.450 6.111 1.00 0.00 H new ATOM 66 N PRO A 6 15.365 11.294 1.384 1.00 0.00 N ATOM 67 CA PRO A 6 16.360 10.296 0.887 1.00 0.00 C ATOM 68 C PRO A 6 16.587 10.005 -0.637 1.00 0.00 C ATOM 69 O PRO A 6 17.132 10.856 -1.350 1.00 0.00 O ATOM 70 CB PRO A 6 16.093 9.151 1.882 1.00 0.00 C ATOM 71 CG PRO A 6 15.704 9.844 3.191 1.00 0.00 C ATOM 72 CD PRO A 6 15.501 11.326 2.852 1.00 0.00 C ATOM 0 HA PRO A 6 17.380 10.680 0.877 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.294 8.499 1.528 1.00 0.00 H new ATOM 0 HB3 PRO A 6 16.978 8.528 2.013 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.792 9.411 3.604 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.484 9.721 3.943 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.614 11.736 3.334 1.00 0.00 H new ATOM 0 HD3 PRO A 6 16.347 11.936 3.169 1.00 0.00 H new ATOM 80 N LEU A 7 16.153 8.840 -1.135 1.00 0.00 N ATOM 81 CA LEU A 7 16.367 8.415 -2.554 1.00 0.00 C ATOM 82 C LEU A 7 15.280 8.864 -3.613 1.00 0.00 C ATOM 83 O LEU A 7 15.234 8.299 -4.713 1.00 0.00 O ATOM 84 CB LEU A 7 16.546 6.862 -2.532 1.00 0.00 C ATOM 85 CG LEU A 7 17.722 6.256 -1.716 1.00 0.00 C ATOM 86 CD1 LEU A 7 17.625 4.725 -1.715 1.00 0.00 C ATOM 87 CD2 LEU A 7 19.094 6.667 -2.268 1.00 0.00 C ATOM 0 H LEU A 7 15.642 8.155 -0.578 1.00 0.00 H new ATOM 0 HA LEU A 7 17.251 8.941 -2.916 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.622 6.428 -2.151 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.653 6.527 -3.564 1.00 0.00 H new ATOM 0 HG LEU A 7 17.637 6.646 -0.702 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.453 4.308 -1.141 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.681 4.421 -1.263 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.672 4.357 -2.740 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.880 6.217 -1.662 1.00 0.00 H new ATOM 0 HD22 LEU A 7 19.189 6.324 -3.298 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.189 7.752 -2.237 1.00 0.00 H new ATOM 99 N CYS A 8 14.432 9.873 -3.329 1.00 0.00 N ATOM 100 CA CYS A 8 13.454 10.435 -4.303 1.00 0.00 C ATOM 101 C CYS A 8 13.754 11.903 -4.748 1.00 0.00 C ATOM 102 O CYS A 8 14.448 12.655 -4.057 1.00 0.00 O ATOM 103 CB CYS A 8 12.052 10.299 -3.695 1.00 0.00 C ATOM 104 SG CYS A 8 11.777 11.565 -2.446 1.00 0.00 S ATOM 0 H CYS A 8 14.400 10.328 -2.416 1.00 0.00 H new ATOM 0 HA CYS A 8 13.533 9.863 -5.227 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.300 10.385 -4.479 1.00 0.00 H new ATOM 0 HB3 CYS A 8 11.937 9.311 -3.250 1.00 0.00 H new ATOM 109 N HIS A 9 13.166 12.341 -5.869 1.00 0.00 N ATOM 110 CA HIS A 9 13.211 13.767 -6.297 1.00 0.00 C ATOM 111 C HIS A 9 12.390 14.788 -5.412 1.00 0.00 C ATOM 112 O HIS A 9 11.352 14.413 -4.861 1.00 0.00 O ATOM 113 CB HIS A 9 12.795 13.864 -7.791 1.00 0.00 C ATOM 114 CG HIS A 9 11.323 13.613 -8.142 1.00 0.00 C ATOM 115 ND1 HIS A 9 10.679 12.392 -8.007 1.00 0.00 N ATOM 116 CD2 HIS A 9 10.409 14.622 -8.481 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.392 12.795 -8.261 1.00 0.00 C ATOM 118 NE2 HIS A 9 9.133 14.102 -8.572 1.00 0.00 N ATOM 0 H HIS A 9 12.649 11.735 -6.506 1.00 0.00 H new ATOM 0 HA HIS A 9 14.244 14.082 -6.152 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.059 14.859 -8.148 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.399 13.153 -8.354 1.00 0.00 H new ATOM 0 HD2 HIS A 9 10.667 15.658 -8.647 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.584 12.080 -8.215 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.252 14.560 -8.804 1.00 0.00 H new