USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 52 hydrogens (10 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 2 DHA H : A 2 DHA N : A 1 PHE C :(H bumps) USER MOD NoAdj-H: A 3 DAL HB1 : A 3 DAL CB : A 7 CYS SG :(H bumps) USER MOD NoAdj-H: A 3 DAL H : A 3 DAL N : A 2 DHA C :(H bumps) USER MOD NoAdj-H: A 5 DHA H : A 5 DHA N : A 4 LEU C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ 147:sc= 0.278 (180deg=0.0686) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 10.416 0.465 7.445 1.00 0.00 N1+ ATOM 2 CA PHE A 1 9.846 1.693 6.824 1.00 0.00 C ATOM 3 C PHE A 1 9.081 2.484 7.880 1.00 0.00 C ATOM 4 O PHE A 1 8.983 2.066 9.033 1.00 0.00 O ATOM 5 CB PHE A 1 8.905 1.298 5.685 1.00 0.00 C ATOM 6 CG PHE A 1 9.698 0.637 4.583 1.00 0.00 C ATOM 7 CD1 PHE A 1 10.638 1.379 3.857 1.00 0.00 C ATOM 8 CD2 PHE A 1 9.493 -0.716 4.288 1.00 0.00 C ATOM 9 CE1 PHE A 1 11.372 0.766 2.834 1.00 0.00 C ATOM 10 CE2 PHE A 1 10.229 -1.328 3.266 1.00 0.00 C ATOM 11 CZ PHE A 1 11.169 -0.587 2.538 1.00 0.00 C ATOM 0 H1 PHE A 1 10.430 -0.304 6.745 1.00 0.00 H new ATOM 0 H2 PHE A 1 11.386 0.657 7.768 1.00 0.00 H new ATOM 0 H3 PHE A 1 9.831 0.183 8.257 1.00 0.00 H new ATOM 0 HA PHE A 1 10.650 2.311 6.425 1.00 0.00 H new ATOM 0 HB2 PHE A 1 8.137 0.618 6.053 1.00 0.00 H new ATOM 0 HB3 PHE A 1 8.392 2.180 5.300 1.00 0.00 H new ATOM 0 HD1 PHE A 1 10.797 2.423 4.086 1.00 0.00 H new ATOM 0 HD2 PHE A 1 8.768 -1.287 4.848 1.00 0.00 H new ATOM 0 HE1 PHE A 1 12.096 1.338 2.273 1.00 0.00 H new ATOM 0 HE2 PHE A 1 10.072 -2.372 3.039 1.00 0.00 H new ATOM 0 HZ PHE A 1 11.736 -1.059 1.749 1.00 0.00 H new HETATM 23 N DHA A 2 8.530 3.645 7.481 1.00 0.00 N HETATM 24 CA DHA A 2 7.817 4.420 8.387 1.00 0.00 C HETATM 25 CB DHA A 2 8.044 4.637 9.677 1.00 0.00 C HETATM 26 C DHA A 2 6.671 5.075 7.750 1.00 0.00 C HETATM 27 O DHA A 2 5.741 4.447 7.244 1.00 0.00 O HETATM 0 HB2 DHA A 2 7.375 5.282 10.247 1.00 0.00 H new HETATM 0 HB1 DHA A 2 8.899 4.170 10.166 1.00 0.00 H new HETATM 0 H2 DHA A 2 8.221 3.580 6.511 1.00 0.00 H new HETATM 31 N DAL A 3 6.706 6.407 7.792 1.00 0.00 N HETATM 32 CA DAL A 3 5.608 7.139 7.222 1.00 0.00 C HETATM 33 CB DAL A 3 4.308 6.514 7.729 1.00 0.00 C HETATM 34 C DAL A 3 5.689 7.117 5.693 1.00 0.00 C HETATM 35 O DAL A 3 5.088 7.950 5.015 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.263 5.469 7.422 1.00 0.00 H new HETATM 0 HB2 DAL A 3 4.275 6.574 8.817 1.00 0.00 H new HETATM 0 HA DAL A 3 5.646 8.185 7.525 1.00 0.00 H new HETATM 0 H2 DAL A 3 7.666 6.674 7.572 1.00 0.00 H new ATOM 40 N LEU A 4 6.476 6.185 5.157 1.00 0.00 N ATOM 41 CA LEU A 4 6.656 6.095 3.706 1.00 0.00 C ATOM 42 C LEU A 4 5.739 5.049 3.061 1.00 0.00 C ATOM 43 O LEU A 4 5.608 5.012 1.837 1.00 0.00 O ATOM 44 CB LEU A 4 8.113 5.755 3.386 1.00 0.00 C ATOM 45 CG LEU A 4 8.905 7.047 3.179 1.00 0.00 C ATOM 46 CD1 LEU A 4 8.494 7.693 1.855 1.00 0.00 C ATOM 47 CD2 LEU A 4 8.613 8.012 4.330 1.00 0.00 C ATOM 0 H LEU A 4 6.993 5.490 5.695 1.00 0.00 H new ATOM 0 HA LEU A 4 6.389 7.067 3.290 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.549 5.175 4.199 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.165 5.137 2.490 1.00 0.00 H new ATOM 0 HG LEU A 4 9.971 6.820 3.155 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.059 8.614 1.708 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.701 7.006 1.035 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.428 7.921 1.877 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.177 8.933 4.184 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.547 8.239 4.353 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.907 7.552 5.274 1.00 0.00 H new HETATM 59 N DHA A 5 5.092 4.191 3.870 1.00 0.00 N HETATM 60 CA DHA A 5 4.247 3.232 3.317 1.00 0.00 C HETATM 61 CB DHA A 5 4.331 2.600 2.175 1.00 0.00 C HETATM 62 C DHA A 5 3.116 2.969 4.175 1.00 0.00 C HETATM 63 O DHA A 5 3.111 2.045 4.967 1.00 0.00 O HETATM 0 HB2 DHA A 5 3.570 1.871 1.898 1.00 0.00 H new HETATM 0 HB1 DHA A 5 5.162 2.803 1.500 1.00 0.00 H new HETATM 0 H2 DHA A 5 4.881 4.591 4.784 1.00 0.00 H new ATOM 67 N LEU A 6 2.102 3.810 3.976 1.00 0.00 N ATOM 68 CA LEU A 6 0.867 3.691 4.746 1.00 0.00 C ATOM 69 C LEU A 6 0.390 5.069 5.174 1.00 0.00 C ATOM 70 O LEU A 6 -0.793 5.400 5.090 1.00 0.00 O ATOM 71 CB LEU A 6 1.084 2.840 5.999 1.00 0.00 C ATOM 72 CG LEU A 6 2.245 3.422 6.833 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.672 4.125 8.065 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.218 2.320 7.294 1.00 0.00 C ATOM 0 H LEU A 6 2.111 4.571 3.297 1.00 0.00 H new ATOM 0 HA LEU A 6 0.121 3.213 4.111 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.172 2.816 6.596 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.307 1.811 5.717 1.00 0.00 H new ATOM 0 HG LEU A 6 2.795 4.125 6.207 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.487 4.539 8.659 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.008 4.930 7.749 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.112 3.408 8.666 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.023 2.766 7.878 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.683 1.595 7.908 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.638 1.818 6.423 1.00 0.00 H new ATOM 86 N CYS A 7 1.345 5.853 5.630 1.00 0.00 N ATOM 87 CA CYS A 7 1.117 7.210 6.091 1.00 0.00 C ATOM 88 C CYS A 7 0.260 8.015 5.121 1.00 0.00 C ATOM 89 O CYS A 7 0.055 9.213 5.312 1.00 0.00 O ATOM 90 CB CYS A 7 2.488 7.850 6.229 1.00 0.00 C ATOM 91 SG CYS A 7 3.037 7.791 7.946 1.00 0.00 S ATOM 0 H CYS A 7 2.320 5.561 5.692 1.00 0.00 H new ATOM 0 HA CYS A 7 0.573 7.194 7.035 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.205 7.331 5.593 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.450 8.884 5.888 1.00 0.00 H new ATOM 96 N ALA A 8 -0.239 7.356 4.089 1.00 0.00 N ATOM 97 CA ALA A 8 -1.075 8.014 3.101 1.00 0.00 C ATOM 98 C ALA A 8 -2.264 8.705 3.767 1.00 0.00 C ATOM 99 O ALA A 8 -2.041 9.470 4.691 1.00 0.00 O ATOM 100 CB ALA A 8 -1.581 6.974 2.111 1.00 0.00 C ATOM 101 OXT ALA A 8 -3.380 8.460 3.340 1.00 0.00 O ATOM 0 H ALA A 8 -0.079 6.364 3.914 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.484 8.771 2.585 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.210 7.458 1.364 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.733 6.498 1.618 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.162 6.220 2.641 1.00 0.00 H new TER 107 ALA A 8