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+ -115:sc= 0.0951 (180deg=-2.32) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 10.827 4.090 4.768 1.00 0.00 N1+ ATOM 2 CA PHE A 1 10.016 3.281 5.724 1.00 0.00 C ATOM 3 C PHE A 1 9.244 4.215 6.648 1.00 0.00 C ATOM 4 O PHE A 1 9.380 5.436 6.568 1.00 0.00 O ATOM 5 CB PHE A 1 10.946 2.384 6.544 1.00 0.00 C ATOM 6 CG PHE A 1 10.146 1.657 7.600 1.00 0.00 C ATOM 7 CD1 PHE A 1 10.001 2.216 8.876 1.00 0.00 C ATOM 8 CD2 PHE A 1 9.548 0.426 7.304 1.00 0.00 C ATOM 9 CE1 PHE A 1 9.259 1.544 9.854 1.00 0.00 C ATOM 10 CE2 PHE A 1 8.806 -0.246 8.284 1.00 0.00 C ATOM 11 CZ PHE A 1 8.662 0.313 9.558 1.00 0.00 C ATOM 0 H1 PHE A 1 10.479 3.935 3.800 1.00 0.00 H new ATOM 0 H2 PHE A 1 10.743 5.098 5.008 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.824 3.801 4.828 1.00 0.00 H new ATOM 0 HA PHE A 1 9.310 2.658 5.175 1.00 0.00 H new ATOM 0 HB2 PHE A 1 11.444 1.666 5.892 1.00 0.00 H new ATOM 0 HB3 PHE A 1 11.726 2.984 7.013 1.00 0.00 H new ATOM 0 HD1 PHE A 1 10.462 3.166 9.105 1.00 0.00 H new ATOM 0 HD2 PHE A 1 9.659 -0.005 6.320 1.00 0.00 H new ATOM 0 HE1 PHE A 1 9.147 1.975 10.838 1.00 0.00 H new ATOM 0 HE2 PHE A 1 8.345 -1.196 8.056 1.00 0.00 H new ATOM 0 HZ PHE A 1 8.090 -0.205 10.313 1.00 0.00 H new HETATM 23 N DHA A 2 8.418 3.635 7.537 1.00 0.00 N HETATM 24 CA DHA A 2 7.678 4.421 8.412 1.00 0.00 C HETATM 25 CB DHA A 2 7.848 4.635 9.712 1.00 0.00 C HETATM 26 C DHA A 2 6.570 5.088 7.729 1.00 0.00 C HETATM 27 O DHA A 2 5.652 4.472 7.188 1.00 0.00 O HETATM 0 HB2 DHA A 2 7.164 5.291 10.250 1.00 0.00 H new HETATM 0 HB1 DHA A 2 8.672 4.155 10.240 1.00 0.00 H new HETATM 31 N DAL A 3 6.617 6.421 7.771 1.00 0.00 N HETATM 32 CA DAL A 3 5.548 7.153 7.156 1.00 0.00 C HETATM 33 CB DAL A 3 4.236 6.553 7.643 1.00 0.00 C HETATM 34 C DAL A 3 5.668 7.087 5.631 1.00 0.00 C HETATM 35 O DAL A 3 5.050 7.871 4.912 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.189 5.502 7.358 1.00 0.00 H new HETATM 0 HA DAL A 3 5.590 8.207 7.431 1.00 0.00 H new HETATM 0 H2 DAL A 3 7.586 6.670 7.572 1.00 0.00 H new ATOM 40 N LEU A 4 6.505 6.170 5.149 1.00 0.00 N ATOM 41 CA LEU A 4 6.735 6.033 3.710 1.00 0.00 C ATOM 42 C LEU A 4 5.803 5.007 3.059 1.00 0.00 C ATOM 43 O LEU A 4 5.693 4.961 1.834 1.00 0.00 O ATOM 44 CB LEU A 4 8.188 5.624 3.460 1.00 0.00 C ATOM 45 CG LEU A 4 8.795 6.512 2.371 1.00 0.00 C ATOM 46 CD1 LEU A 4 10.264 6.138 2.166 1.00 0.00 C ATOM 47 CD2 LEU A 4 8.032 6.307 1.060 1.00 0.00 C ATOM 0 H LEU A 4 7.032 5.515 5.727 1.00 0.00 H new ATOM 0 HA LEU A 4 6.524 7.002 3.257 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.765 5.715 4.380 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.234 4.578 3.157 1.00 0.00 H new ATOM 0 HG LEU A 4 8.724 7.556 2.675 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.696 6.771 1.390 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.810 6.283 3.098 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.335 5.093 1.863 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.464 6.939 0.285 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.103 5.262 0.757 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.985 6.573 1.203 1.00 0.00 H new HETATM 59 N DHA A 5 5.118 4.170 3.862 1.00 0.00 N HETATM 60 CA DHA A 5 4.263 3.229 3.290 1.00 0.00 C HETATM 61 CB DHA A 5 4.345 2.622 2.134 1.00 0.00 C HETATM 62 C DHA A 5 3.120 2.959 4.131 1.00 0.00 C HETATM 63 O DHA A 5 3.061 1.977 4.855 1.00 0.00 O HETATM 0 HB2 DHA A 5 3.579 1.905 1.840 1.00 0.00 H new HETATM 0 HB1 DHA A 5 5.179 2.834 1.465 1.00 0.00 H new HETATM 0 H2 DHA A 5 4.911 4.553 4.784 1.00 0.00 H new ATOM 67 N LEU A 6 2.151 3.858 3.993 1.00 0.00 N ATOM 68 CA LEU A 6 0.911 3.737 4.745 1.00 0.00 C ATOM 69 C LEU A 6 0.412 5.117 5.134 1.00 0.00 C ATOM 70 O LEU A 6 -0.731 5.491 4.871 1.00 0.00 O ATOM 71 CB LEU A 6 1.121 2.896 6.005 1.00 0.00 C ATOM 72 CG LEU A 6 2.339 3.410 6.800 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.853 4.109 8.070 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.283 2.258 7.196 1.00 0.00 C ATOM 0 H LEU A 6 2.200 4.668 3.375 1.00 0.00 H new ATOM 0 HA LEU A 6 0.172 3.242 4.115 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.228 2.936 6.629 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.272 1.852 5.732 1.00 0.00 H new ATOM 0 HG LEU A 6 2.889 4.103 6.164 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.711 4.474 8.635 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.212 4.948 7.801 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.290 3.404 8.681 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.130 2.657 7.755 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.744 1.543 7.817 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.644 1.758 6.297 1.00 0.00 H new ATOM 86 N CYS A 7 1.308 5.861 5.747 1.00 0.00 N ATOM 87 CA CYS A 7 1.038 7.215 6.181 1.00 0.00 C ATOM 88 C CYS A 7 0.104 7.922 5.212 1.00 0.00 C ATOM 89 O CYS A 7 -0.763 8.696 5.616 1.00 0.00 O ATOM 90 CB CYS A 7 2.377 7.932 6.247 1.00 0.00 C ATOM 91 SG CYS A 7 3.022 7.865 7.929 1.00 0.00 S ATOM 0 H CYS A 7 2.253 5.540 5.960 1.00 0.00 H new ATOM 0 HA CYS A 7 0.545 7.214 7.153 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.083 7.468 5.558 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.260 8.969 5.933 1.00 0.00 H new ATOM 96 N ALA A 8 0.290 7.644 3.933 1.00 0.00 N ATOM 97 CA ALA A 8 -0.538 8.250 2.900 1.00 0.00 C ATOM 98 C ALA A 8 -0.735 7.282 1.738 1.00 0.00 C ATOM 99 O ALA A 8 -0.994 7.749 0.641 1.00 0.00 O ATOM 100 CB ALA A 8 0.119 9.537 2.399 1.00 0.00 C ATOM 101 OXT ALA A 8 -0.620 6.088 1.962 1.00 0.00 O ATOM 0 H ALA A 8 1.004 7.005 3.584 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.513 8.485 3.326 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.504 9.987 1.626 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.230 10.236 3.228 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.101 9.307 1.985 1.00 0.00 H new TER 107 ALA A 8