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 105:sc= 0.00802 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 2.462 6.219 6.322 1.00 0.00 N1+ HETATM 2 CA DAL A 1 3.040 5.391 5.226 1.00 0.00 C HETATM 3 CB DAL A 1 3.246 3.960 5.726 1.00 0.00 C HETATM 4 C DAL A 1 4.374 5.988 4.790 1.00 0.00 C HETATM 5 O DAL A 1 4.894 5.659 3.724 1.00 0.00 O HETATM 0 HB2 DAL A 1 2.288 3.540 6.033 1.00 0.00 H new HETATM 0 HB1 DAL A 1 3.669 3.352 4.926 1.00 0.00 H new HETATM 0 HA DAL A 1 2.359 5.378 4.375 1.00 0.00 H new HETATM 0 H2 DAL A 1 2.259 7.206 6.163 1.00 0.00 H new HETATM 0 H DAL A 1 2.270 5.799 7.231 1.00 0.00 H new ATOM 12 N LEU A 2 4.923 6.867 5.623 1.00 0.00 N ATOM 13 CA LEU A 2 6.198 7.504 5.314 1.00 0.00 C ATOM 14 C LEU A 2 7.242 6.458 4.935 1.00 0.00 C ATOM 15 O LEU A 2 7.541 6.264 3.757 1.00 0.00 O ATOM 16 CB LEU A 2 6.688 8.304 6.524 1.00 0.00 C ATOM 17 CG LEU A 2 7.033 9.731 6.094 1.00 0.00 C ATOM 18 CD1 LEU A 2 5.745 10.537 5.914 1.00 0.00 C ATOM 19 CD2 LEU A 2 7.900 10.391 7.169 1.00 0.00 C ATOM 0 H LEU A 2 4.509 7.153 6.510 1.00 0.00 H new ATOM 0 HA LEU A 2 6.052 8.177 4.469 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.918 8.323 7.296 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.564 7.823 6.959 1.00 0.00 H new ATOM 0 HG LEU A 2 7.579 9.704 5.151 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.992 11.554 5.608 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.126 10.068 5.149 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.198 10.565 6.857 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.147 11.408 6.864 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.353 10.417 8.112 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.818 9.818 7.298 1.00 0.00 H new ATOM 31 N GLY A 3 7.791 5.786 5.942 1.00 0.00 N ATOM 32 CA GLY A 3 8.800 4.760 5.703 1.00 0.00 C ATOM 33 C GLY A 3 8.192 3.365 5.797 1.00 0.00 C ATOM 34 O GLY A 3 8.897 2.362 5.693 1.00 0.00 O ATOM 0 H GLY A 3 7.557 5.932 6.924 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.242 4.902 4.717 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.605 4.860 6.431 1.00 0.00 H new ATOM 38 N CYS A 4 6.879 3.310 5.995 1.00 0.00 N ATOM 39 CA CYS A 4 6.185 2.032 6.103 1.00 0.00 C ATOM 40 C CYS A 4 5.823 1.501 4.718 1.00 0.00 C ATOM 41 O CYS A 4 4.752 0.926 4.521 1.00 0.00 O ATOM 42 CB CYS A 4 4.916 2.199 6.943 1.00 0.00 C ATOM 43 SG CYS A 4 4.487 3.955 7.043 1.00 0.00 S ATOM 0 H CYS A 4 6.278 4.129 6.083 1.00 0.00 H new ATOM 0 HA CYS A 4 6.848 1.316 6.589 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.095 1.638 6.497 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.073 1.794 7.943 1.00 0.00 H new ATOM 48 N THR A 5 6.725 1.696 3.762 1.00 0.00 N ATOM 49 CA THR A 5 6.491 1.232 2.399 1.00 0.00 C ATOM 50 C THR A 5 7.802 0.808 1.745 1.00 0.00 C ATOM 51 O THR A 5 8.720 1.612 1.728 1.00 0.00 O ATOM 52 CB THR A 5 5.842 2.344 1.572 1.00 0.00 C ATOM 53 OG1 THR A 5 4.639 2.759 2.203 1.00 0.00 O ATOM 54 CG2 THR A 5 5.531 1.824 0.168 1.00 0.00 C ATOM 55 OXT THR A 5 7.869 -0.314 1.271 1.00 0.00 O ATOM 0 H THR A 5 7.618 2.168 3.903 1.00 0.00 H new ATOM 0 HA THR A 5 5.823 0.372 2.438 1.00 0.00 H new ATOM 0 HB THR A 5 6.526 3.190 1.499 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.780 3.626 2.638 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.069 2.617 -0.420 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.455 1.506 -0.315 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.847 0.978 0.237 1.00 0.00 H new TER 63 THR A 5