USER MOD reduce.3.24.130724 H: found=0, std=0, add=32, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 33 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 HB1 : A 1 DAL CB : A 4 CYS SG :(H bumps) USER MOD Single : A 5 LYS NZ :NH3+ 154:sc= -0.609 (180deg=-1.44!) USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 10.217 3.501 3.660 1.00 0.00 N1+ HETATM 2 CA DAL A 1 9.370 4.062 4.751 1.00 0.00 C HETATM 3 CB DAL A 1 10.082 5.264 5.378 1.00 0.00 C HETATM 4 C DAL A 1 9.126 2.987 5.809 1.00 0.00 C HETATM 5 O DAL A 1 9.878 2.874 6.777 1.00 0.00 O HETATM 0 HB3 DAL A 1 11.041 4.946 5.788 1.00 0.00 H new HETATM 0 HB2 DAL A 1 10.248 6.026 4.617 1.00 0.00 H new HETATM 0 HA DAL A 1 8.412 4.386 4.345 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.896 2.691 3.130 1.00 0.00 H new HETATM 0 H DAL A 1 11.118 3.927 3.443 1.00 0.00 H new ATOM 12 N PRO A 2 8.096 2.199 5.637 1.00 0.00 N ATOM 13 CA PRO A 2 7.172 2.311 4.479 1.00 0.00 C ATOM 14 C PRO A 2 6.105 3.376 4.702 1.00 0.00 C ATOM 15 O PRO A 2 5.870 4.215 3.833 1.00 0.00 O ATOM 16 CB PRO A 2 6.564 0.914 4.384 1.00 0.00 C ATOM 17 CG PRO A 2 6.562 0.394 5.786 1.00 0.00 C ATOM 18 CD PRO A 2 7.701 1.103 6.535 1.00 0.00 C ATOM 0 HA PRO A 2 7.677 2.620 3.564 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.554 0.951 3.976 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.151 0.273 3.726 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.604 0.590 6.268 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.709 -0.686 5.796 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.368 1.481 7.502 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.533 0.426 6.727 1.00 0.00 H new ATOM 26 N GLY A 3 5.471 3.356 5.871 1.00 0.00 N ATOM 27 CA GLY A 3 4.454 4.354 6.163 1.00 0.00 C ATOM 28 C GLY A 3 4.871 5.683 5.541 1.00 0.00 C ATOM 29 O GLY A 3 4.072 6.350 4.882 1.00 0.00 O ATOM 0 H GLY A 3 5.639 2.677 6.613 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.490 4.037 5.764 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.333 4.464 7.241 1.00 0.00 H new ATOM 33 N CYS A 4 6.141 6.057 5.743 1.00 0.00 N ATOM 34 CA CYS A 4 6.661 7.295 5.186 1.00 0.00 C ATOM 35 C CYS A 4 5.988 7.611 3.855 1.00 0.00 C ATOM 36 O CYS A 4 6.462 7.199 2.795 1.00 0.00 O ATOM 37 CB CYS A 4 8.176 7.174 4.983 1.00 0.00 C ATOM 38 SG CYS A 4 8.896 6.228 6.351 1.00 0.00 S ATOM 0 H CYS A 4 6.817 5.519 6.285 1.00 0.00 H new ATOM 0 HA CYS A 4 6.449 8.106 5.883 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.388 6.681 4.034 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.627 8.165 4.935 1.00 0.00 H new ATOM 43 N LYS A 5 4.880 8.343 3.916 1.00 0.00 N ATOM 44 CA LYS A 5 4.148 8.706 2.708 1.00 0.00 C ATOM 45 C LYS A 5 4.223 10.211 2.466 1.00 0.00 C ATOM 46 O LYS A 5 3.990 10.622 1.342 1.00 0.00 O ATOM 47 CB LYS A 5 2.684 8.280 2.837 1.00 0.00 C ATOM 48 CG LYS A 5 2.125 8.772 4.175 1.00 0.00 C ATOM 49 CD LYS A 5 0.797 8.070 4.468 1.00 0.00 C ATOM 50 CE LYS A 5 -0.352 9.068 4.316 1.00 0.00 C ATOM 51 NZ LYS A 5 -0.172 9.846 3.057 1.00 0.00 N1+ ATOM 52 OXT LYS A 5 4.511 10.928 3.409 1.00 0.00 O ATOM 0 H LYS A 5 4.472 8.694 4.782 1.00 0.00 H new ATOM 0 HA LYS A 5 4.603 8.191 1.862 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.100 8.692 2.014 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.603 7.195 2.774 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.838 8.570 4.974 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.978 9.852 4.144 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.658 7.232 3.785 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.805 7.660 5.478 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.306 8.541 4.297 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.378 9.742 5.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.098 10.180 2.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.445 10.663 3.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.262 9.239 2.333 1.00 0.00 H new TER 66 LYS A 5