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 -22:sc= 0.705 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 2.408 6.293 6.237 1.00 0.00 N1+ HETATM 2 CA DAL A 1 3.023 5.384 5.230 1.00 0.00 C HETATM 3 CB DAL A 1 3.180 3.987 5.837 1.00 0.00 C HETATM 4 C DAL A 1 4.387 5.930 4.822 1.00 0.00 C HETATM 5 O DAL A 1 4.961 5.506 3.820 1.00 0.00 O HETATM 0 HB2 DAL A 1 2.201 3.603 6.125 1.00 0.00 H new HETATM 0 HB1 DAL A 1 3.630 3.319 5.102 1.00 0.00 H new HETATM 0 HA DAL A 1 2.384 5.323 4.349 1.00 0.00 H new HETATM 0 H2 DAL A 1 2.229 7.269 6.001 1.00 0.00 H new HETATM 0 H DAL A 1 2.165 5.939 7.162 1.00 0.00 H new ATOM 12 N LEU A 2 4.899 6.874 5.605 1.00 0.00 N ATOM 13 CA LEU A 2 6.197 7.473 5.314 1.00 0.00 C ATOM 14 C LEU A 2 7.211 6.397 4.938 1.00 0.00 C ATOM 15 O LEU A 2 7.419 6.113 3.758 1.00 0.00 O ATOM 16 CB LEU A 2 6.701 8.246 6.536 1.00 0.00 C ATOM 17 CG LEU A 2 8.035 8.919 6.202 1.00 0.00 C ATOM 18 CD1 LEU A 2 7.915 10.429 6.418 1.00 0.00 C ATOM 19 CD2 LEU A 2 9.131 8.361 7.114 1.00 0.00 C ATOM 0 H LEU A 2 4.440 7.239 6.439 1.00 0.00 H new ATOM 0 HA LEU A 2 6.081 8.157 4.473 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.968 8.996 6.833 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.825 7.569 7.382 1.00 0.00 H new ATOM 0 HG LEU A 2 8.290 8.720 5.161 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.865 10.907 6.180 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.135 10.828 5.770 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.659 10.628 7.459 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.081 8.840 6.876 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.875 8.560 8.155 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.219 7.285 6.961 1.00 0.00 H new ATOM 31 N GLY A 3 7.839 5.803 5.947 1.00 0.00 N ATOM 32 CA GLY A 3 8.830 4.760 5.709 1.00 0.00 C ATOM 33 C GLY A 3 8.204 3.375 5.831 1.00 0.00 C ATOM 34 O GLY A 3 8.903 2.362 5.801 1.00 0.00 O ATOM 0 H GLY A 3 7.681 6.024 6.930 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.261 4.882 4.715 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.646 4.859 6.425 1.00 0.00 H new ATOM 38 N CYS A 4 6.883 3.339 5.967 1.00 0.00 N ATOM 39 CA CYS A 4 6.172 2.070 6.093 1.00 0.00 C ATOM 40 C CYS A 4 5.756 1.552 4.721 1.00 0.00 C ATOM 41 O CYS A 4 5.256 2.307 3.886 1.00 0.00 O ATOM 42 CB CYS A 4 4.933 2.251 6.971 1.00 0.00 C ATOM 43 SG CYS A 4 4.510 4.008 7.063 1.00 0.00 S ATOM 0 H CYS A 4 6.286 4.166 5.993 1.00 0.00 H new ATOM 0 HA CYS A 4 6.840 1.344 6.555 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.097 1.686 6.559 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.122 1.859 7.970 1.00 0.00 H new ATOM 48 N THR A 5 5.966 0.259 4.494 1.00 0.00 N ATOM 49 CA THR A 5 5.608 -0.350 3.218 1.00 0.00 C ATOM 50 C THR A 5 4.292 -1.112 3.339 1.00 0.00 C ATOM 51 O THR A 5 4.310 -2.203 3.884 1.00 0.00 O ATOM 52 CB THR A 5 6.714 -1.307 2.768 1.00 0.00 C ATOM 53 OG1 THR A 5 6.490 -2.589 3.336 1.00 0.00 O ATOM 54 CG2 THR A 5 8.072 -0.772 3.226 1.00 0.00 C ATOM 55 OXT THR A 5 3.286 -0.594 2.883 1.00 0.00 O ATOM 0 H THR A 5 6.379 -0.383 5.171 1.00 0.00 H new ATOM 0 HA THR A 5 5.490 0.442 2.479 1.00 0.00 H new ATOM 0 HB THR A 5 6.706 -1.386 1.681 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.927 -2.500 4.133 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.859 -1.454 2.905 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.243 0.211 2.787 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.083 -0.691 4.313 1.00 0.00 H new TER 63 THR A 5