USER MOD reduce.3.24.130724 H: found=0, std=0, add=50, 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 H2 : A 2 DHA N : A 1 PHE C :(H bumps) 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 HB2 : A 3 DAL CB : A 7 CYS SG :(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+ 146:sc= -0.0181 (180deg=-0.541) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 9.456 2.448 5.428 1.00 0.00 N1+ ATOM 2 CA PHE A 1 10.415 2.951 6.452 1.00 0.00 C ATOM 3 C PHE A 1 9.701 3.926 7.380 1.00 0.00 C ATOM 4 O PHE A 1 10.284 4.915 7.826 1.00 0.00 O ATOM 5 CB PHE A 1 11.581 3.653 5.754 1.00 0.00 C ATOM 6 CG PHE A 1 12.631 4.021 6.775 1.00 0.00 C ATOM 7 CD1 PHE A 1 12.753 5.345 7.210 1.00 0.00 C ATOM 8 CD2 PHE A 1 13.483 3.034 7.288 1.00 0.00 C ATOM 9 CE1 PHE A 1 13.726 5.685 8.157 1.00 0.00 C ATOM 10 CE2 PHE A 1 14.457 3.374 8.236 1.00 0.00 C ATOM 11 CZ PHE A 1 14.578 4.699 8.670 1.00 0.00 C ATOM 0 H1 PHE A 1 9.957 2.291 4.530 1.00 0.00 H new ATOM 0 H2 PHE A 1 9.039 1.552 5.753 1.00 0.00 H new ATOM 0 H3 PHE A 1 8.701 3.149 5.285 1.00 0.00 H new ATOM 0 HA PHE A 1 10.799 2.116 7.038 1.00 0.00 H new ATOM 0 HB2 PHE A 1 12.010 3.000 4.994 1.00 0.00 H new ATOM 0 HB3 PHE A 1 11.227 4.548 5.242 1.00 0.00 H new ATOM 0 HD1 PHE A 1 12.096 6.105 6.815 1.00 0.00 H new ATOM 0 HD2 PHE A 1 13.389 2.012 6.953 1.00 0.00 H new ATOM 0 HE1 PHE A 1 13.820 6.707 8.492 1.00 0.00 H new ATOM 0 HE2 PHE A 1 15.114 2.614 8.632 1.00 0.00 H new ATOM 0 HZ PHE A 1 15.329 4.961 9.401 1.00 0.00 H new HETATM 23 N DHA A 2 8.421 3.646 7.680 1.00 0.00 N HETATM 24 CA DHA A 2 7.705 4.487 8.523 1.00 0.00 C HETATM 25 CB DHA A 2 7.909 4.773 9.803 1.00 0.00 C HETATM 26 C DHA A 2 6.584 5.124 7.830 1.00 0.00 C HETATM 27 O DHA A 2 5.644 4.487 7.354 1.00 0.00 O HETATM 0 HB2 DHA A 2 7.243 5.463 10.320 1.00 0.00 H new HETATM 0 HB1 DHA A 2 8.743 4.318 10.337 1.00 0.00 H new HETATM 31 N DAL A 3 6.647 6.455 7.790 1.00 0.00 N HETATM 32 CA DAL A 3 5.567 7.169 7.166 1.00 0.00 C HETATM 33 CB DAL A 3 4.261 6.562 7.664 1.00 0.00 C HETATM 34 C DAL A 3 5.681 7.095 5.642 1.00 0.00 C HETATM 35 O DAL A 3 5.068 7.884 4.925 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.224 5.507 7.393 1.00 0.00 H new HETATM 0 HA DAL A 3 5.602 8.226 7.429 1.00 0.00 H new HETATM 0 H2 DAL A 3 7.613 6.711 7.586 1.00 0.00 H new ATOM 40 N LEU A 4 6.508 6.171 5.155 1.00 0.00 N ATOM 41 CA LEU A 4 6.726 6.037 3.713 1.00 0.00 C ATOM 42 C LEU A 4 5.795 5.010 3.063 1.00 0.00 C ATOM 43 O LEU A 4 5.689 4.963 1.838 1.00 0.00 O ATOM 44 CB LEU A 4 8.179 5.637 3.448 1.00 0.00 C ATOM 45 CG LEU A 4 8.493 5.806 1.959 1.00 0.00 C ATOM 46 CD1 LEU A 4 9.498 6.945 1.774 1.00 0.00 C ATOM 47 CD2 LEU A 4 9.093 4.508 1.412 1.00 0.00 C ATOM 0 H LEU A 4 7.033 5.511 5.729 1.00 0.00 H new ATOM 0 HA LEU A 4 6.504 7.006 3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.851 6.254 4.044 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.343 4.603 3.750 1.00 0.00 H new ATOM 0 HG LEU A 4 7.574 6.039 1.421 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.721 7.065 0.714 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.074 7.871 2.162 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.416 6.712 2.314 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.316 4.629 0.352 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.011 4.276 1.952 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.380 3.694 1.542 1.00 0.00 H new HETATM 59 N DHA A 5 5.111 4.176 3.866 1.00 0.00 N HETATM 60 CA DHA A 5 4.256 3.233 3.296 1.00 0.00 C HETATM 61 CB DHA A 5 4.339 2.624 2.141 1.00 0.00 C HETATM 62 C DHA A 5 3.114 2.964 4.139 1.00 0.00 C HETATM 63 O DHA A 5 3.066 1.994 4.877 1.00 0.00 O HETATM 0 HB2 DHA A 5 3.574 1.905 1.848 1.00 0.00 H new HETATM 0 HB1 DHA A 5 5.173 2.835 1.472 1.00 0.00 H new HETATM 0 H2 DHA A 5 4.904 4.561 4.788 1.00 0.00 H new ATOM 67 N LEU A 6 2.133 3.849 3.983 1.00 0.00 N ATOM 68 CA LEU A 6 0.890 3.726 4.734 1.00 0.00 C ATOM 69 C LEU A 6 0.398 5.103 5.141 1.00 0.00 C ATOM 70 O LEU A 6 -0.758 5.468 4.928 1.00 0.00 O ATOM 71 CB LEU A 6 1.097 2.876 5.988 1.00 0.00 C ATOM 72 CG LEU A 6 2.291 3.407 6.807 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.766 4.094 8.069 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.246 2.270 7.218 1.00 0.00 C ATOM 0 H LEU A 6 2.174 4.649 3.351 1.00 0.00 H new ATOM 0 HA LEU A 6 0.151 3.241 4.096 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.194 2.891 6.598 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.274 1.838 5.706 1.00 0.00 H new ATOM 0 HG LEU A 6 2.844 4.110 6.184 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.605 4.472 8.653 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.116 4.923 7.788 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.202 3.377 8.666 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.075 2.681 7.793 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.707 1.544 7.827 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.633 1.779 6.325 1.00 0.00 H new ATOM 86 N CYS A 7 1.312 5.852 5.720 1.00 0.00 N ATOM 87 CA CYS A 7 1.055 7.202 6.172 1.00 0.00 C ATOM 88 C CYS A 7 0.112 7.931 5.225 1.00 0.00 C ATOM 89 O CYS A 7 -0.832 8.594 5.654 1.00 0.00 O ATOM 90 CB CYS A 7 2.400 7.906 6.230 1.00 0.00 C ATOM 91 SG CYS A 7 3.032 7.868 7.918 1.00 0.00 S ATOM 0 H CYS A 7 2.266 5.536 5.892 1.00 0.00 H new ATOM 0 HA CYS A 7 0.572 7.192 7.149 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.105 7.420 5.556 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.297 8.937 5.893 1.00 0.00 H new ATOM 96 N ALA A 8 0.380 7.800 3.938 1.00 0.00 N ATOM 97 CA ALA A 8 -0.445 8.445 2.924 1.00 0.00 C ATOM 98 C ALA A 8 -0.517 7.587 1.666 1.00 0.00 C ATOM 99 O ALA A 8 0.346 7.740 0.819 1.00 0.00 O ATOM 100 CB ALA A 8 0.138 9.815 2.578 1.00 0.00 C ATOM 101 OXT ALA A 8 -1.433 6.787 1.571 1.00 0.00 O ATOM 0 H ALA A 8 1.159 7.255 3.568 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.452 8.567 3.322 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.482 10.293 1.820 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.161 10.437 3.473 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.151 9.693 2.194 1.00 0.00 H new TER 107 ALA A 8