USER MOD reduce.3.24.130724 H: found=0, std=0, add=30, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 31 hydrogens (6 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 1 DAL HB3 : A 1 DAL CB : A 4 CYS SG :(H bumps) USER MOD Single : A 5 THR OG1 : rot -83:sc= 0.132 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 2.596 6.096 6.606 1.00 0.00 N1+ HETATM 2 CA DAL A 1 2.993 5.445 5.325 1.00 0.00 C HETATM 3 CB DAL A 1 3.327 3.975 5.586 1.00 0.00 C HETATM 4 C DAL A 1 4.211 6.157 4.748 1.00 0.00 C HETATM 5 O DAL A 1 4.428 6.150 3.536 1.00 0.00 O HETATM 0 HB2 DAL A 1 2.452 3.470 5.995 1.00 0.00 H new HETATM 0 HB1 DAL A 1 3.618 3.496 4.651 1.00 0.00 H new HETATM 0 HA DAL A 1 2.171 5.507 4.612 1.00 0.00 H new HETATM 0 H2 DAL A 1 2.338 7.083 6.618 1.00 0.00 H new HETATM 0 H DAL A 1 2.582 5.555 7.470 1.00 0.00 H new ATOM 12 N LEU A 2 5.006 6.766 5.621 1.00 0.00 N ATOM 13 CA LEU A 2 6.204 7.471 5.181 1.00 0.00 C ATOM 14 C LEU A 2 7.329 6.477 4.918 1.00 0.00 C ATOM 15 O LEU A 2 7.807 6.348 3.790 1.00 0.00 O ATOM 16 CB LEU A 2 6.648 8.479 6.246 1.00 0.00 C ATOM 17 CG LEU A 2 5.419 9.062 6.948 1.00 0.00 C ATOM 18 CD1 LEU A 2 5.870 9.928 8.128 1.00 0.00 C ATOM 19 CD2 LEU A 2 4.622 9.921 5.961 1.00 0.00 C ATOM 0 H LEU A 2 4.845 6.786 6.628 1.00 0.00 H new ATOM 0 HA LEU A 2 5.973 8.005 4.259 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.297 7.992 6.973 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.229 9.278 5.785 1.00 0.00 H new ATOM 0 HG LEU A 2 4.790 8.249 7.310 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.996 10.344 8.629 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.436 9.318 8.832 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.500 10.740 7.764 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.747 10.335 6.463 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.250 10.734 5.597 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.301 9.306 5.120 1.00 0.00 H new ATOM 31 N GLY A 3 7.739 5.769 5.964 1.00 0.00 N ATOM 32 CA GLY A 3 8.801 4.779 5.836 1.00 0.00 C ATOM 33 C GLY A 3 8.220 3.369 5.848 1.00 0.00 C ATOM 34 O GLY A 3 8.951 2.384 5.746 1.00 0.00 O ATOM 0 H GLY A 3 7.355 5.861 6.904 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.351 4.944 4.909 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.513 4.893 6.654 1.00 0.00 H new ATOM 38 N CYS A 4 6.899 3.283 5.976 1.00 0.00 N ATOM 39 CA CYS A 4 6.225 1.992 6.003 1.00 0.00 C ATOM 40 C CYS A 4 5.956 1.497 4.585 1.00 0.00 C ATOM 41 O CYS A 4 5.548 2.266 3.716 1.00 0.00 O ATOM 42 CB CYS A 4 4.903 2.107 6.765 1.00 0.00 C ATOM 43 SG CYS A 4 4.478 3.854 6.976 1.00 0.00 S ATOM 0 H CYS A 4 6.278 4.088 6.062 1.00 0.00 H new ATOM 0 HA CYS A 4 6.874 1.276 6.508 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.111 1.592 6.221 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.988 1.622 7.738 1.00 0.00 H new ATOM 48 N THR A 5 6.188 0.208 4.361 1.00 0.00 N ATOM 49 CA THR A 5 5.968 -0.380 3.045 1.00 0.00 C ATOM 50 C THR A 5 4.494 -0.298 2.661 1.00 0.00 C ATOM 51 O THR A 5 3.737 -1.141 3.112 1.00 0.00 O ATOM 52 CB THR A 5 6.419 -1.844 3.046 1.00 0.00 C ATOM 53 OG1 THR A 5 6.713 -2.244 4.378 1.00 0.00 O ATOM 54 CG2 THR A 5 7.669 -1.999 2.178 1.00 0.00 C ATOM 55 OXT THR A 5 4.145 0.607 1.921 1.00 0.00 O ATOM 0 H THR A 5 6.526 -0.445 5.068 1.00 0.00 H new ATOM 0 HA THR A 5 6.552 0.179 2.314 1.00 0.00 H new ATOM 0 HB THR A 5 5.622 -2.470 2.643 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.624 -1.967 4.609 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.987 -3.042 2.181 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.443 -1.691 1.157 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.469 -1.375 2.577 1.00 0.00 H new TER 63 THR A 5