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 20:sc= 0.0647 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) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.458 8.182 -1.815 1.00 0.00 N ATOM 19 CA CYS A 2 8.761 9.504 -1.736 1.00 0.00 C ATOM 20 C CYS A 2 8.760 10.371 -3.048 1.00 0.00 C ATOM 21 O CYS A 2 9.278 9.979 -4.093 1.00 0.00 O ATOM 22 CB CYS A 2 9.489 10.232 -0.572 1.00 0.00 C ATOM 23 SG CYS A 2 11.286 10.229 -0.760 1.00 0.00 S ATOM 0 HA CYS A 2 7.694 9.348 -1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.136 11.262 -0.516 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.226 9.753 0.371 1.00 0.00 H new ATOM 28 N CYS A 3 8.242 11.611 -2.972 1.00 0.00 N ATOM 29 CA CYS A 3 8.953 12.790 -3.545 1.00 0.00 C ATOM 30 C CYS A 3 9.542 13.696 -2.396 1.00 0.00 C ATOM 31 O CYS A 3 8.922 13.877 -1.343 1.00 0.00 O ATOM 32 CB CYS A 3 7.980 13.539 -4.476 1.00 0.00 C ATOM 33 SG CYS A 3 6.622 14.306 -3.567 1.00 0.00 S ATOM 0 H CYS A 3 7.350 11.830 -2.529 1.00 0.00 H new ATOM 0 HA CYS A 3 9.811 12.475 -4.139 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.525 14.305 -5.027 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.576 12.844 -5.212 1.00 0.00 H new ATOM 0 HG CYS A 3 6.954 14.433 -2.316 1.00 0.00 H new ATOM 38 N GLY A 4 10.746 14.260 -2.578 1.00 0.00 N ATOM 39 CA GLY A 4 11.393 15.182 -1.590 1.00 0.00 C ATOM 40 C GLY A 4 11.763 14.658 -0.177 1.00 0.00 C ATOM 41 O GLY A 4 11.263 15.180 0.819 1.00 0.00 O ATOM 0 H GLY A 4 11.312 14.099 -3.411 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.308 15.559 -2.047 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.728 16.035 -1.457 1.00 0.00 H new ATOM 45 N TYR A 5 12.628 13.637 -0.110 1.00 0.00 N ATOM 46 CA TYR A 5 13.001 12.874 1.131 1.00 0.00 C ATOM 47 C TYR A 5 14.134 11.828 0.737 1.00 0.00 C ATOM 48 O TYR A 5 14.062 11.285 -0.371 1.00 0.00 O ATOM 49 CB TYR A 5 11.711 12.267 1.794 1.00 0.00 C ATOM 50 CG TYR A 5 11.817 11.180 2.878 1.00 0.00 C ATOM 51 CD1 TYR A 5 11.881 9.827 2.527 1.00 0.00 C ATOM 52 CD2 TYR A 5 11.866 11.535 4.229 1.00 0.00 C ATOM 53 CE1 TYR A 5 11.955 8.845 3.511 1.00 0.00 C ATOM 54 CE2 TYR A 5 11.981 10.554 5.210 1.00 0.00 C ATOM 55 CZ TYR A 5 11.995 9.209 4.853 1.00 0.00 C ATOM 56 OH TYR A 5 12.122 8.257 5.829 1.00 0.00 O ATOM 0 H TYR A 5 13.115 13.292 -0.937 1.00 0.00 H new ATOM 0 HA TYR A 5 13.426 13.512 1.906 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.153 13.097 2.227 1.00 0.00 H new ATOM 0 HB3 TYR A 5 11.100 11.858 0.989 1.00 0.00 H new ATOM 0 HD1 TYR A 5 11.873 9.542 1.485 1.00 0.00 H new ATOM 0 HD2 TYR A 5 11.814 12.576 4.513 1.00 0.00 H new ATOM 0 HE1 TYR A 5 11.981 7.802 3.233 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.059 10.837 6.249 1.00 0.00 H new ATOM 0 HH TYR A 5 12.134 8.690 6.708 1.00 0.00 H new ATOM 66 N PRO A 6 15.197 11.512 1.552 1.00 0.00 N ATOM 67 CA PRO A 6 16.208 10.445 1.272 1.00 0.00 C ATOM 68 C PRO A 6 16.625 10.023 -0.174 1.00 0.00 C ATOM 69 O PRO A 6 17.473 10.702 -0.763 1.00 0.00 O ATOM 70 CB PRO A 6 15.776 9.399 2.304 1.00 0.00 C ATOM 71 CG PRO A 6 15.362 10.241 3.516 1.00 0.00 C ATOM 72 CD PRO A 6 15.188 11.684 3.017 1.00 0.00 C ATOM 0 HA PRO A 6 17.234 10.801 1.367 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.949 8.791 1.937 1.00 0.00 H new ATOM 0 HB3 PRO A 6 16.590 8.717 2.549 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.434 9.867 3.947 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.120 10.191 4.298 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.256 12.127 3.369 1.00 0.00 H new ATOM 0 HD3 PRO A 6 15.997 12.332 3.356 1.00 0.00 H new ATOM 80 N LEU A 7 16.075 8.942 -0.747 1.00 0.00 N ATOM 81 CA LEU A 7 16.328 8.568 -2.177 1.00 0.00 C ATOM 82 C LEU A 7 15.123 8.852 -3.145 1.00 0.00 C ATOM 83 O LEU A 7 14.680 7.989 -3.909 1.00 0.00 O ATOM 84 CB LEU A 7 16.857 7.106 -2.223 1.00 0.00 C ATOM 85 CG LEU A 7 18.269 6.839 -1.639 1.00 0.00 C ATOM 86 CD1 LEU A 7 18.555 5.333 -1.671 1.00 0.00 C ATOM 87 CD2 LEU A 7 19.390 7.561 -2.411 1.00 0.00 C ATOM 0 H LEU A 7 15.451 8.302 -0.256 1.00 0.00 H new ATOM 0 HA LEU A 7 17.099 9.228 -2.576 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.147 6.474 -1.690 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.855 6.780 -3.263 1.00 0.00 H new ATOM 0 HG LEU A 7 18.265 7.226 -0.620 1.00 0.00 H new ATOM 0 HD11 LEU A 7 19.547 5.142 -1.261 1.00 0.00 H new ATOM 0 HD12 LEU A 7 17.809 4.808 -1.075 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.513 4.976 -2.700 1.00 0.00 H new ATOM 0 HD21 LEU A 7 20.352 7.333 -1.953 1.00 0.00 H new ATOM 0 HD22 LEU A 7 19.393 7.224 -3.448 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.219 8.637 -2.380 1.00 0.00 H new ATOM 99 N CYS A 8 14.650 10.108 -3.172 1.00 0.00 N ATOM 100 CA CYS A 8 13.696 10.619 -4.194 1.00 0.00 C ATOM 101 C CYS A 8 13.974 12.114 -4.585 1.00 0.00 C ATOM 102 O CYS A 8 14.686 12.847 -3.883 1.00 0.00 O ATOM 103 CB CYS A 8 12.269 10.381 -3.681 1.00 0.00 C ATOM 104 SG CYS A 8 11.909 11.392 -2.249 1.00 0.00 S ATOM 0 H CYS A 8 14.916 10.811 -2.483 1.00 0.00 H new ATOM 0 HA CYS A 8 13.831 10.071 -5.126 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.555 10.604 -4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 8 12.144 9.329 -3.425 1.00 0.00 H new ATOM 109 N HIS A 9 13.428 12.577 -5.720 1.00 0.00 N ATOM 110 CA HIS A 9 13.527 14.002 -6.153 1.00 0.00 C ATOM 111 C HIS A 9 12.430 14.958 -5.545 1.00 0.00 C ATOM 112 O HIS A 9 11.302 14.504 -5.335 1.00 0.00 O ATOM 113 CB HIS A 9 13.599 14.083 -7.705 1.00 0.00 C ATOM 114 CG HIS A 9 12.294 14.031 -8.507 1.00 0.00 C ATOM 115 ND1 HIS A 9 11.501 12.905 -8.644 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.628 15.165 -8.998 1.00 0.00 C ATOM 117 CE1 HIS A 9 10.385 13.486 -9.190 1.00 0.00 C ATOM 118 NE2 HIS A 9 10.390 14.815 -9.494 1.00 0.00 N ATOM 0 H HIS A 9 12.906 11.988 -6.368 1.00 0.00 H new ATOM 0 HA HIS A 9 14.457 14.387 -5.735 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.109 15.011 -7.964 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.231 13.265 -8.050 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.028 16.168 -8.989 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.503 12.891 -9.379 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.682 15.386 -9.955 1.00 0.00 H new