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 -62:sc= 1.1 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 3.277 6.053 7.109 1.00 0.00 N1+ HETATM 2 CA DAL A 1 3.214 5.410 5.765 1.00 0.00 C HETATM 3 CB DAL A 1 3.219 3.888 5.930 1.00 0.00 C HETATM 4 C DAL A 1 4.420 5.848 4.939 1.00 0.00 C HETATM 5 O DAL A 1 4.741 5.235 3.920 1.00 0.00 O HETATM 0 HB2 DAL A 1 2.355 3.583 6.520 1.00 0.00 H new HETATM 0 HB1 DAL A 1 3.173 3.416 4.949 1.00 0.00 H new HETATM 0 HA DAL A 1 2.300 5.712 5.254 1.00 0.00 H new HETATM 0 H2 DAL A 1 3.282 7.070 7.188 1.00 0.00 H new HETATM 0 H DAL A 1 3.315 5.476 7.949 1.00 0.00 H new ATOM 12 N LEU A 2 5.086 6.909 5.385 1.00 0.00 N ATOM 13 CA LEU A 2 6.257 7.415 4.679 1.00 0.00 C ATOM 14 C LEU A 2 7.435 6.465 4.864 1.00 0.00 C ATOM 15 O LEU A 2 8.275 6.318 3.976 1.00 0.00 O ATOM 16 CB LEU A 2 6.630 8.804 5.206 1.00 0.00 C ATOM 17 CG LEU A 2 6.325 9.857 4.140 1.00 0.00 C ATOM 18 CD1 LEU A 2 7.130 9.553 2.875 1.00 0.00 C ATOM 19 CD2 LEU A 2 4.831 9.827 3.812 1.00 0.00 C ATOM 0 H LEU A 2 4.837 7.431 6.225 1.00 0.00 H new ATOM 0 HA LEU A 2 6.019 7.486 3.618 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.071 9.021 6.116 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.688 8.833 5.468 1.00 0.00 H new ATOM 0 HG LEU A 2 6.598 10.844 4.514 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.912 10.304 2.116 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.195 9.571 3.108 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.858 8.567 2.499 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.610 10.577 3.052 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.561 8.840 3.437 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.256 10.043 4.713 1.00 0.00 H new ATOM 31 N GLY A 3 7.481 5.817 6.022 1.00 0.00 N ATOM 32 CA GLY A 3 8.553 4.873 6.316 1.00 0.00 C ATOM 33 C GLY A 3 8.078 3.445 6.087 1.00 0.00 C ATOM 34 O GLY A 3 8.864 2.499 6.144 1.00 0.00 O ATOM 0 H GLY A 3 6.794 5.926 6.768 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.415 5.083 5.683 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.880 4.993 7.349 1.00 0.00 H new ATOM 38 N CYS A 4 6.783 3.301 5.826 1.00 0.00 N ATOM 39 CA CYS A 4 6.199 1.988 5.586 1.00 0.00 C ATOM 40 C CYS A 4 5.881 1.812 4.103 1.00 0.00 C ATOM 41 O CYS A 4 4.717 1.768 3.706 1.00 0.00 O ATOM 42 CB CYS A 4 4.924 1.826 6.418 1.00 0.00 C ATOM 43 SG CYS A 4 4.473 3.419 7.150 1.00 0.00 S ATOM 0 H CYS A 4 6.121 4.075 5.776 1.00 0.00 H new ATOM 0 HA CYS A 4 6.918 1.224 5.882 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.112 1.459 5.790 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.080 1.085 7.202 1.00 0.00 H new ATOM 48 N THR A 5 6.926 1.716 3.290 1.00 0.00 N ATOM 49 CA THR A 5 6.750 1.548 1.852 1.00 0.00 C ATOM 50 C THR A 5 5.601 0.589 1.561 1.00 0.00 C ATOM 51 O THR A 5 5.776 -0.599 1.781 1.00 0.00 O ATOM 52 CB THR A 5 8.040 1.011 1.230 1.00 0.00 C ATOM 53 OG1 THR A 5 7.750 -0.167 0.489 1.00 0.00 O ATOM 54 CG2 THR A 5 9.045 0.688 2.336 1.00 0.00 C ATOM 55 OXT THR A 5 4.563 1.055 1.121 1.00 0.00 O ATOM 0 H THR A 5 7.898 1.751 3.598 1.00 0.00 H new ATOM 0 HA THR A 5 6.514 2.519 1.416 1.00 0.00 H new ATOM 0 HB THR A 5 8.466 1.763 0.566 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.398 -0.854 1.092 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.964 0.305 1.892 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.265 1.592 2.903 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.623 -0.064 3.002 1.00 0.00 H new TER 63 THR A 5