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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 2.405 6.263 6.181 1.00 0.00 N1+ HETATM 2 CA DAL A 1 3.058 5.377 5.177 1.00 0.00 C HETATM 3 CB DAL A 1 3.206 3.970 5.759 1.00 0.00 C HETATM 4 C DAL A 1 4.431 5.942 4.822 1.00 0.00 C HETATM 5 O DAL A 1 5.053 5.519 3.847 1.00 0.00 O HETATM 0 HB2 DAL A 1 2.221 3.574 6.007 1.00 0.00 H new HETATM 0 HB1 DAL A 1 3.684 3.321 5.025 1.00 0.00 H new HETATM 0 HA DAL A 1 2.446 5.328 4.276 1.00 0.00 H new HETATM 0 H2 DAL A 1 2.228 7.242 5.958 1.00 0.00 H new HETATM 0 H DAL A 1 2.135 5.890 7.091 1.00 0.00 H new ATOM 12 N LEU A 2 4.895 6.899 5.617 1.00 0.00 N ATOM 13 CA LEU A 2 6.195 7.515 5.377 1.00 0.00 C ATOM 14 C LEU A 2 7.215 6.464 4.949 1.00 0.00 C ATOM 15 O LEU A 2 7.464 6.276 3.758 1.00 0.00 O ATOM 16 CB LEU A 2 6.683 8.216 6.647 1.00 0.00 C ATOM 17 CG LEU A 2 6.533 9.730 6.485 1.00 0.00 C ATOM 18 CD1 LEU A 2 5.051 10.086 6.363 1.00 0.00 C ATOM 19 CD2 LEU A 2 7.125 10.433 7.709 1.00 0.00 C ATOM 0 H LEU A 2 4.395 7.263 6.428 1.00 0.00 H new ATOM 0 HA LEU A 2 6.087 8.247 4.577 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.109 7.873 7.508 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.726 7.962 6.838 1.00 0.00 H new ATOM 0 HG LEU A 2 7.060 10.053 5.587 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.944 11.165 6.248 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.627 9.584 5.493 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.524 9.763 7.261 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.019 11.512 7.596 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.597 10.109 8.606 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.181 10.180 7.799 1.00 0.00 H new ATOM 31 N GLY A 3 7.802 5.782 5.927 1.00 0.00 N ATOM 32 CA GLY A 3 8.792 4.752 5.639 1.00 0.00 C ATOM 33 C GLY A 3 8.167 3.363 5.704 1.00 0.00 C ATOM 34 O GLY A 3 8.830 2.360 5.440 1.00 0.00 O ATOM 0 H GLY A 3 7.611 5.923 6.919 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.218 4.918 4.649 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.612 4.820 6.354 1.00 0.00 H new ATOM 38 N CYS A 4 6.886 3.314 6.055 1.00 0.00 N ATOM 39 CA CYS A 4 6.178 2.043 6.153 1.00 0.00 C ATOM 40 C CYS A 4 5.831 1.516 4.764 1.00 0.00 C ATOM 41 O CYS A 4 5.797 2.271 3.794 1.00 0.00 O ATOM 42 CB CYS A 4 4.896 2.221 6.968 1.00 0.00 C ATOM 43 SG CYS A 4 4.475 3.981 7.050 1.00 0.00 S ATOM 0 H CYS A 4 6.320 4.134 6.275 1.00 0.00 H new ATOM 0 HA CYS A 4 6.828 1.323 6.651 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.080 1.662 6.510 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.032 1.821 7.973 1.00 0.00 H new ATOM 48 N THR A 5 5.574 0.214 4.678 1.00 0.00 N ATOM 49 CA THR A 5 5.231 -0.404 3.402 1.00 0.00 C ATOM 50 C THR A 5 3.780 -0.107 3.038 1.00 0.00 C ATOM 51 O THR A 5 3.473 -0.113 1.858 1.00 0.00 O ATOM 52 CB THR A 5 5.440 -1.918 3.481 1.00 0.00 C ATOM 53 OG1 THR A 5 5.246 -2.488 2.194 1.00 0.00 O ATOM 54 CG2 THR A 5 4.439 -2.522 4.466 1.00 0.00 C ATOM 55 OXT THR A 5 2.998 0.123 3.945 1.00 0.00 O ATOM 0 H THR A 5 5.596 -0.429 5.470 1.00 0.00 H new ATOM 0 HA THR A 5 5.880 0.012 2.632 1.00 0.00 H new ATOM 0 HB THR A 5 6.453 -2.129 3.823 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.381 -3.457 2.242 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.589 -3.600 4.522 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.589 -2.083 5.452 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.424 -2.314 4.127 1.00 0.00 H new TER 63 THR A 5