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 -70:sc= -1.16! USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 2.826 6.116 6.786 1.00 0.00 N1+ HETATM 2 CA DAL A 1 3.049 5.432 5.482 1.00 0.00 C HETATM 3 CB DAL A 1 3.268 3.937 5.725 1.00 0.00 C HETATM 4 C DAL A 1 4.273 6.032 4.798 1.00 0.00 C HETATM 5 O DAL A 1 4.527 5.777 3.622 1.00 0.00 O HETATM 0 HB2 DAL A 1 2.389 3.515 6.212 1.00 0.00 H new HETATM 0 HB1 DAL A 1 3.431 3.434 4.772 1.00 0.00 H new HETATM 0 HA DAL A 1 2.178 5.568 4.841 1.00 0.00 H new HETATM 0 H2 DAL A 1 2.662 7.122 6.813 1.00 0.00 H new HETATM 0 H DAL A 1 2.837 5.578 7.653 1.00 0.00 H new ATOM 12 N LEU A 2 5.026 6.834 5.544 1.00 0.00 N ATOM 13 CA LEU A 2 6.221 7.468 4.998 1.00 0.00 C ATOM 14 C LEU A 2 7.362 6.462 4.889 1.00 0.00 C ATOM 15 O LEU A 2 7.953 6.293 3.822 1.00 0.00 O ATOM 16 CB LEU A 2 6.648 8.634 5.894 1.00 0.00 C ATOM 17 CG LEU A 2 5.472 9.596 6.075 1.00 0.00 C ATOM 18 CD1 LEU A 2 5.887 10.743 7.000 1.00 0.00 C ATOM 19 CD2 LEU A 2 5.064 10.163 4.714 1.00 0.00 C ATOM 0 H LEU A 2 4.833 7.059 6.520 1.00 0.00 H new ATOM 0 HA LEU A 2 5.988 7.842 4.001 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.978 8.260 6.863 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.494 9.157 5.449 1.00 0.00 H new ATOM 0 HG LEU A 2 4.630 9.061 6.515 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.049 11.428 7.129 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.179 10.341 7.970 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.729 11.278 6.561 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.226 10.848 4.842 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.907 10.697 4.275 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.768 9.348 4.054 1.00 0.00 H new ATOM 31 N GLY A 3 7.667 5.795 5.998 1.00 0.00 N ATOM 32 CA GLY A 3 8.742 4.808 6.011 1.00 0.00 C ATOM 33 C GLY A 3 8.183 3.391 5.950 1.00 0.00 C ATOM 34 O GLY A 3 8.935 2.417 5.937 1.00 0.00 O ATOM 0 H GLY A 3 7.190 5.918 6.891 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.406 4.977 5.164 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.340 4.928 6.914 1.00 0.00 H new ATOM 38 N CYS A 4 6.859 3.284 5.913 1.00 0.00 N ATOM 39 CA CYS A 4 6.211 1.979 5.854 1.00 0.00 C ATOM 40 C CYS A 4 5.894 1.602 4.410 1.00 0.00 C ATOM 41 O CYS A 4 5.440 0.491 4.135 1.00 0.00 O ATOM 42 CB CYS A 4 4.919 2.000 6.673 1.00 0.00 C ATOM 43 SG CYS A 4 4.476 3.713 7.055 1.00 0.00 S ATOM 0 H CYS A 4 6.218 4.078 5.923 1.00 0.00 H new ATOM 0 HA CYS A 4 6.893 1.237 6.270 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.114 1.521 6.116 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.050 1.433 7.594 1.00 0.00 H new ATOM 48 N THR A 5 6.139 2.532 3.494 1.00 0.00 N ATOM 49 CA THR A 5 5.876 2.287 2.081 1.00 0.00 C ATOM 50 C THR A 5 6.294 3.491 1.243 1.00 0.00 C ATOM 51 O THR A 5 6.308 4.586 1.781 1.00 0.00 O ATOM 52 CB THR A 5 4.388 2.005 1.866 1.00 0.00 C ATOM 53 OG1 THR A 5 3.808 1.570 3.088 1.00 0.00 O ATOM 54 CG2 THR A 5 4.222 0.916 0.804 1.00 0.00 C ATOM 55 OXT THR A 5 6.595 3.301 0.075 1.00 0.00 O ATOM 0 H THR A 5 6.517 3.456 3.702 1.00 0.00 H new ATOM 0 HA THR A 5 6.457 1.420 1.768 1.00 0.00 H new ATOM 0 HB THR A 5 3.890 2.915 1.531 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.145 0.677 3.310 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.162 0.715 0.651 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.667 1.251 -0.133 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.719 0.005 1.136 1.00 0.00 H new TER 63 THR A 5