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 3.047 6.046 6.918 1.00 0.00 N1+ HETATM 2 CA DAL A 1 3.187 5.363 5.600 1.00 0.00 C HETATM 3 CB DAL A 1 3.327 3.857 5.823 1.00 0.00 C HETATM 4 C DAL A 1 4.418 5.902 4.880 1.00 0.00 C HETATM 5 O DAL A 1 4.788 5.413 3.813 1.00 0.00 O HETATM 0 HB2 DAL A 1 2.442 3.481 6.336 1.00 0.00 H new HETATM 0 HB1 DAL A 1 3.430 3.355 4.861 1.00 0.00 H new HETATM 0 HA DAL A 1 2.305 5.553 4.989 1.00 0.00 H new HETATM 0 H2 DAL A 1 2.943 7.060 6.958 1.00 0.00 H new HETATM 0 H DAL A 1 3.056 5.499 7.779 1.00 0.00 H new ATOM 12 N LEU A 2 5.049 6.911 5.471 1.00 0.00 N ATOM 13 CA LEU A 2 6.240 7.508 4.876 1.00 0.00 C ATOM 14 C LEU A 2 7.395 6.514 4.878 1.00 0.00 C ATOM 15 O LEU A 2 8.115 6.382 3.888 1.00 0.00 O ATOM 16 CB LEU A 2 6.641 8.764 5.654 1.00 0.00 C ATOM 17 CG LEU A 2 6.598 8.472 7.157 1.00 0.00 C ATOM 18 CD1 LEU A 2 8.004 8.610 7.746 1.00 0.00 C ATOM 19 CD2 LEU A 2 5.660 9.467 7.845 1.00 0.00 C ATOM 0 H LEU A 2 4.759 7.330 6.354 1.00 0.00 H new ATOM 0 HA LEU A 2 6.011 7.779 3.845 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.643 9.080 5.363 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.965 9.585 5.413 1.00 0.00 H new ATOM 0 HG LEU A 2 6.234 7.457 7.317 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.972 8.402 8.816 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.674 7.902 7.258 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.368 9.625 7.584 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.630 9.259 8.914 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.024 10.482 7.683 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.658 9.370 7.428 1.00 0.00 H new ATOM 31 N GLY A 3 7.567 5.816 5.996 1.00 0.00 N ATOM 32 CA GLY A 3 8.640 4.836 6.118 1.00 0.00 C ATOM 33 C GLY A 3 8.099 3.413 6.013 1.00 0.00 C ATOM 34 O GLY A 3 8.858 2.445 6.068 1.00 0.00 O ATOM 0 H GLY A 3 6.981 5.910 6.826 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.382 5.005 5.337 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.148 4.966 7.074 1.00 0.00 H new ATOM 38 N CYS A 4 6.784 3.292 5.862 1.00 0.00 N ATOM 39 CA CYS A 4 6.157 1.980 5.752 1.00 0.00 C ATOM 40 C CYS A 4 5.679 1.732 4.325 1.00 0.00 C ATOM 41 O CYS A 4 5.660 2.645 3.499 1.00 0.00 O ATOM 42 CB CYS A 4 4.969 1.887 6.712 1.00 0.00 C ATOM 43 SG CYS A 4 4.458 3.552 7.202 1.00 0.00 S ATOM 0 H CYS A 4 6.137 4.079 5.813 1.00 0.00 H new ATOM 0 HA CYS A 4 6.896 1.222 6.013 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.140 1.367 6.232 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.244 1.305 7.592 1.00 0.00 H new ATOM 48 N THR A 5 5.295 0.490 4.041 1.00 0.00 N ATOM 49 CA THR A 5 4.817 0.135 2.709 1.00 0.00 C ATOM 50 C THR A 5 3.350 0.518 2.550 1.00 0.00 C ATOM 51 O THR A 5 2.988 0.964 1.473 1.00 0.00 O ATOM 52 CB THR A 5 4.984 -1.368 2.476 1.00 0.00 C ATOM 53 OG1 THR A 5 4.214 -2.083 3.432 1.00 0.00 O ATOM 54 CG2 THR A 5 6.459 -1.748 2.617 1.00 0.00 C ATOM 55 OXT THR A 5 2.610 0.360 3.506 1.00 0.00 O ATOM 0 H THR A 5 5.305 -0.281 4.709 1.00 0.00 H new ATOM 0 HA THR A 5 5.406 0.682 1.973 1.00 0.00 H new ATOM 0 HB THR A 5 4.642 -1.620 1.472 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.319 -3.046 3.283 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.576 -2.819 2.451 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.048 -1.200 1.881 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.805 -1.496 3.619 1.00 0.00 H new TER 63 THR A 5