USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=0 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 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 11.269 2.064 6.781 1.00 0.00 N1+ ATOM 2 CA PHE A 1 9.826 1.846 6.484 1.00 0.00 C ATOM 3 C PHE A 1 8.978 2.532 7.548 1.00 0.00 C ATOM 4 O PHE A 1 8.560 1.905 8.523 1.00 0.00 O ATOM 5 CB PHE A 1 9.529 0.346 6.476 1.00 0.00 C ATOM 6 CG PHE A 1 9.464 -0.147 5.050 1.00 0.00 C ATOM 7 CD1 PHE A 1 8.224 -0.431 4.463 1.00 0.00 C ATOM 8 CD2 PHE A 1 10.643 -0.320 4.315 1.00 0.00 C ATOM 9 CE1 PHE A 1 8.163 -0.888 3.141 1.00 0.00 C ATOM 10 CE2 PHE A 1 10.582 -0.777 2.993 1.00 0.00 C ATOM 11 CZ PHE A 1 9.342 -1.062 2.406 1.00 0.00 C ATOM 0 H1 PHE A 1 11.848 1.596 6.055 1.00 0.00 H new ATOM 0 H2 PHE A 1 11.473 3.084 6.782 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.495 1.665 7.714 1.00 0.00 H new ATOM 0 HA PHE A 1 9.587 2.267 5.507 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.303 -0.192 7.023 1.00 0.00 H new ATOM 0 HB3 PHE A 1 8.585 0.149 6.984 1.00 0.00 H new ATOM 0 HD1 PHE A 1 7.315 -0.297 5.030 1.00 0.00 H new ATOM 0 HD2 PHE A 1 11.599 -0.101 4.767 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.207 -1.106 2.688 1.00 0.00 H new ATOM 0 HE2 PHE A 1 11.491 -0.910 2.425 1.00 0.00 H new ATOM 0 HZ PHE A 1 9.296 -1.416 1.387 1.00 0.00 H new HETATM 23 N DHA A 2 8.718 3.836 7.363 1.00 0.00 N HETATM 24 CA DHA A 2 7.951 4.530 8.291 1.00 0.00 C HETATM 25 CB DHA A 2 8.147 4.701 9.595 1.00 0.00 C HETATM 26 C DHA A 2 6.781 5.149 7.662 1.00 0.00 C HETATM 27 O DHA A 2 5.896 4.496 7.108 1.00 0.00 O HETATM 0 HB2 DHA A 2 7.436 5.283 10.181 1.00 0.00 H new HETATM 0 HB1 DHA A 2 9.019 4.260 10.078 1.00 0.00 H new HETATM 31 N DAL A 3 6.745 6.476 7.764 1.00 0.00 N HETATM 32 CA DAL A 3 5.626 7.181 7.203 1.00 0.00 C HETATM 33 CB DAL A 3 4.341 6.555 7.746 1.00 0.00 C HETATM 34 C DAL A 3 5.683 7.131 5.675 1.00 0.00 C HETATM 35 O DAL A 3 5.061 7.943 4.991 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.300 5.504 7.462 1.00 0.00 H new HETATM 0 HB2 DAL A 3 4.327 6.638 8.833 1.00 0.00 H new HETATM 0 HA DAL A 3 5.653 8.233 7.488 1.00 0.00 H new HETATM 0 H2 DAL A 3 7.696 6.751 7.518 1.00 0.00 H new ATOM 40 N LEU A 4 6.480 6.204 5.147 1.00 0.00 N ATOM 41 CA LEU A 4 6.653 6.088 3.697 1.00 0.00 C ATOM 42 C LEU A 4 5.750 5.016 3.074 1.00 0.00 C ATOM 43 O LEU A 4 5.642 4.935 1.850 1.00 0.00 O ATOM 44 CB LEU A 4 8.113 5.765 3.380 1.00 0.00 C ATOM 45 CG LEU A 4 8.846 7.048 2.986 1.00 0.00 C ATOM 46 CD1 LEU A 4 8.404 7.483 1.588 1.00 0.00 C ATOM 47 CD2 LEU A 4 8.514 8.154 3.991 1.00 0.00 C ATOM 0 H LEU A 4 7.012 5.527 5.694 1.00 0.00 H new ATOM 0 HA LEU A 4 6.367 7.046 3.263 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.593 5.311 4.247 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.168 5.039 2.569 1.00 0.00 H new ATOM 0 HG LEU A 4 9.921 6.865 2.986 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.927 8.397 1.309 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.640 6.697 0.871 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.329 7.665 1.586 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.036 9.069 3.711 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.439 8.335 3.991 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.830 7.847 4.988 1.00 0.00 H new HETATM 59 N DHA A 5 5.091 4.182 3.901 1.00 0.00 N HETATM 60 CA DHA A 5 4.263 3.199 3.361 1.00 0.00 C HETATM 61 CB DHA A 5 4.386 2.519 2.251 1.00 0.00 C HETATM 62 C DHA A 5 3.099 2.965 4.185 1.00 0.00 C HETATM 63 O DHA A 5 3.051 2.043 4.978 1.00 0.00 O HETATM 0 HB2 DHA A 5 3.634 1.778 1.980 1.00 0.00 H new HETATM 0 HB1 DHA A 5 5.241 2.693 1.597 1.00 0.00 H new HETATM 0 H2 DHA A 5 4.849 4.621 4.789 1.00 0.00 H new ATOM 67 N LEU A 6 2.104 3.820 3.946 1.00 0.00 N ATOM 68 CA LEU A 6 0.839 3.723 4.668 1.00 0.00 C ATOM 69 C LEU A 6 0.381 5.106 5.102 1.00 0.00 C ATOM 70 O LEU A 6 -0.775 5.492 4.930 1.00 0.00 O ATOM 71 CB LEU A 6 0.980 2.841 5.911 1.00 0.00 C ATOM 72 CG LEU A 6 2.115 3.368 6.815 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.503 4.073 8.025 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.020 2.222 7.311 1.00 0.00 C ATOM 0 H LEU A 6 2.150 4.579 3.266 1.00 0.00 H new ATOM 0 HA LEU A 6 0.106 3.277 3.996 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.041 2.828 6.465 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.189 1.813 5.614 1.00 0.00 H new ATOM 0 HG LEU A 6 2.723 4.058 6.230 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.299 4.448 8.669 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.886 4.906 7.687 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.887 3.368 8.583 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.808 2.629 7.945 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.425 1.510 7.884 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.467 1.715 6.456 1.00 0.00 H new ATOM 86 N CYS A 7 1.325 5.829 5.665 1.00 0.00 N ATOM 87 CA CYS A 7 1.114 7.176 6.153 1.00 0.00 C ATOM 88 C CYS A 7 0.199 7.978 5.236 1.00 0.00 C ATOM 89 O CYS A 7 -0.601 8.792 5.698 1.00 0.00 O ATOM 90 CB CYS A 7 2.482 7.826 6.233 1.00 0.00 C ATOM 91 SG CYS A 7 3.064 7.828 7.942 1.00 0.00 S ATOM 0 H CYS A 7 2.278 5.492 5.799 1.00 0.00 H new ATOM 0 HA CYS A 7 0.623 7.149 7.126 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.187 7.287 5.600 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.431 8.847 5.856 1.00 0.00 H new ATOM 96 N ALA A 8 0.328 7.751 3.941 1.00 0.00 N ATOM 97 CA ALA A 8 -0.488 8.465 2.969 1.00 0.00 C ATOM 98 C ALA A 8 -0.802 7.577 1.769 1.00 0.00 C ATOM 99 O ALA A 8 -1.906 7.676 1.258 1.00 0.00 O ATOM 100 CB ALA A 8 0.251 9.721 2.504 1.00 0.00 C ATOM 101 OXT ALA A 8 0.065 6.813 1.379 1.00 0.00 O ATOM 0 H ALA A 8 0.985 7.083 3.538 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.428 8.747 3.444 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.361 10.255 1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.444 10.368 3.360 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.197 9.437 2.044 1.00 0.00 H new TER 107 ALA A 8