USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 56 hydrogens (12 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 DBU H2 : A 2 DBU N : A 1 ILE 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 DBU C :(H bumps) USER MOD NoAdj-H: A 5 DHA H2 : A 5 DHA N : A 4 ILE C :(H bumps) USER MOD NoAdj-H: A 5 DHA H : A 5 DHA N : A 4 ILE C :(H bumps) USER MOD Single : A 1 ILE N :NH3+ -166:sc= -2.44! (180deg=-3.27!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 7.200 4.035 9.649 1.00 0.00 N1+ ATOM 2 CA ILE A 1 6.134 4.825 8.972 1.00 0.00 C ATOM 3 C ILE A 1 6.701 5.458 7.706 1.00 0.00 C ATOM 4 O ILE A 1 5.958 5.965 6.865 1.00 0.00 O ATOM 5 CB ILE A 1 5.632 5.916 9.920 1.00 0.00 C ATOM 6 CG1 ILE A 1 5.601 5.370 11.350 1.00 0.00 C ATOM 7 CG2 ILE A 1 4.224 6.345 9.506 1.00 0.00 C ATOM 8 CD1 ILE A 1 6.817 5.886 12.121 1.00 0.00 C ATOM 0 H1 ILE A 1 6.771 3.418 10.368 1.00 0.00 H new ATOM 0 H2 ILE A 1 7.700 3.453 8.947 1.00 0.00 H new ATOM 0 H3 ILE A 1 7.874 4.682 10.106 1.00 0.00 H new ATOM 0 HA ILE A 1 5.304 4.171 8.705 1.00 0.00 H new ATOM 0 HB ILE A 1 6.300 6.776 9.872 1.00 0.00 H new ATOM 0 HG12 ILE A 1 4.683 5.680 11.849 1.00 0.00 H new ATOM 0 HG13 ILE A 1 5.603 4.280 11.334 1.00 0.00 H new ATOM 0 HG21 ILE A 1 3.867 7.122 10.182 1.00 0.00 H new ATOM 0 HG22 ILE A 1 4.246 6.732 8.487 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.553 5.487 9.553 1.00 0.00 H new ATOM 0 HD11 ILE A 1 6.794 5.497 13.139 1.00 0.00 H new ATOM 0 HD12 ILE A 1 7.730 5.554 11.626 1.00 0.00 H new ATOM 0 HD13 ILE A 1 6.795 6.975 12.148 1.00 0.00 H new HETATM 22 N DBU A 2 8.039 5.430 7.568 1.00 0.00 N HETATM 23 CA DBU A 2 8.633 5.987 6.443 1.00 0.00 C HETATM 24 CB DBU A 2 9.734 6.745 6.369 1.00 0.00 C HETATM 25 CG DBU A 2 10.579 7.158 7.576 1.00 0.00 C HETATM 26 C DBU A 2 7.868 5.633 5.215 1.00 0.00 C HETATM 27 O DBU A 2 7.415 6.497 4.468 1.00 0.00 O HETATM 0 HG3 DBU A 2 9.965 7.730 8.271 1.00 0.00 H new HETATM 0 HG2 DBU A 2 10.959 6.267 8.076 1.00 0.00 H new HETATM 0 HG1 DBU A 2 11.416 7.771 7.242 1.00 0.00 H new HETATM 0 HB DBU A 2 10.049 7.091 5.384 1.00 0.00 H new HETATM 0 H DBU A 2 8.449 5.583 8.490 1.00 0.00 H new HETATM 33 N DAL A 3 7.707 4.310 4.988 1.00 0.00 N HETATM 34 CA DAL A 3 6.966 3.840 3.816 1.00 0.00 C HETATM 35 CB DAL A 3 5.956 4.908 3.355 1.00 0.00 C HETATM 36 C DAL A 3 6.251 2.534 4.170 1.00 0.00 C HETATM 37 O DAL A 3 5.313 2.110 3.500 1.00 0.00 O HETATM 0 HB3 DAL A 3 5.251 5.114 4.161 1.00 0.00 H new HETATM 0 HB2 DAL A 3 6.488 5.823 3.095 1.00 0.00 H new HETATM 0 HA DAL A 3 7.658 3.659 2.994 1.00 0.00 H new HETATM 0 H2 DAL A 3 8.417 3.715 5.415 1.00 0.00 H new ATOM 42 N ILE A 4 6.718 1.891 5.238 1.00 0.00 N ATOM 43 CA ILE A 4 6.125 0.633 5.680 1.00 0.00 C ATOM 44 C ILE A 4 4.714 0.871 6.206 1.00 0.00 C ATOM 45 O ILE A 4 3.732 0.451 5.593 1.00 0.00 O ATOM 46 CB ILE A 4 6.983 0.003 6.779 1.00 0.00 C ATOM 47 CG1 ILE A 4 7.868 1.078 7.412 1.00 0.00 C ATOM 48 CG2 ILE A 4 7.866 -1.091 6.176 1.00 0.00 C ATOM 49 CD1 ILE A 4 8.485 0.536 8.702 1.00 0.00 C ATOM 0 H ILE A 4 7.498 2.217 5.808 1.00 0.00 H new ATOM 0 HA ILE A 4 6.078 -0.046 4.829 1.00 0.00 H new ATOM 0 HB ILE A 4 6.335 -0.432 7.540 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.654 1.373 6.717 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.279 1.970 7.625 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.477 -1.539 6.960 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.237 -1.858 5.723 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.514 -0.657 5.415 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.116 1.302 9.153 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.692 0.263 9.398 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.088 -0.343 8.475 1.00 0.00 H new HETATM 61 N DHA A 5 4.609 1.562 7.356 1.00 0.00 N HETATM 62 CA DHA A 5 3.355 1.825 7.894 1.00 0.00 C HETATM 63 CB DHA A 5 2.859 1.465 9.085 1.00 0.00 C HETATM 64 C DHA A 5 2.537 2.619 6.936 1.00 0.00 C HETATM 65 O DHA A 5 1.889 2.087 6.036 1.00 0.00 O HETATM 0 HB2 DHA A 5 1.845 1.752 9.362 1.00 0.00 H new HETATM 0 HB1 DHA A 5 3.470 0.885 9.777 1.00 0.00 H new ATOM 69 N LEU A 6 2.555 3.953 7.108 1.00 0.00 N ATOM 70 CA LEU A 6 1.781 4.789 6.198 1.00 0.00 C ATOM 71 C LEU A 6 2.397 4.761 4.800 1.00 0.00 C ATOM 72 O LEU A 6 3.574 4.441 4.640 1.00 0.00 O ATOM 73 CB LEU A 6 1.746 6.230 6.713 1.00 0.00 C ATOM 74 CG LEU A 6 0.298 6.723 6.762 1.00 0.00 C ATOM 75 CD1 LEU A 6 0.246 8.096 7.437 1.00 0.00 C ATOM 76 CD2 LEU A 6 -0.247 6.835 5.336 1.00 0.00 C ATOM 0 H LEU A 6 3.072 4.449 7.834 1.00 0.00 H new ATOM 0 HA LEU A 6 0.765 4.399 6.147 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.193 6.283 7.706 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.338 6.874 6.063 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.307 6.018 7.331 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.786 8.446 7.471 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.636 8.018 8.452 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.850 8.804 6.869 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.278 7.186 5.367 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.360 7.541 4.769 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.211 5.858 4.855 1.00 0.00 H new ATOM 88 N CYS A 7 1.595 5.099 3.797 1.00 0.00 N ATOM 89 CA CYS A 7 2.071 5.114 2.418 1.00 0.00 C ATOM 90 C CYS A 7 1.965 3.727 1.790 1.00 0.00 C ATOM 91 O CYS A 7 2.162 3.565 0.587 1.00 0.00 O ATOM 92 CB CYS A 7 3.523 5.591 2.373 1.00 0.00 C ATOM 93 SG CYS A 7 4.636 4.163 2.363 1.00 0.00 S ATOM 0 H CYS A 7 0.617 5.365 3.911 1.00 0.00 H new ATOM 0 HA CYS A 7 1.445 5.800 1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.688 6.199 1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.735 6.223 3.235 1.00 0.00 H new ATOM 98 N ALA A 8 1.652 2.731 2.612 1.00 0.00 N ATOM 99 CA ALA A 8 1.523 1.363 2.120 1.00 0.00 C ATOM 100 C ALA A 8 0.274 1.222 1.257 1.00 0.00 C ATOM 101 O ALA A 8 0.039 0.130 0.765 1.00 0.00 O ATOM 102 CB ALA A 8 1.449 0.386 3.295 1.00 0.00 C ATOM 103 OXT ALA A 8 -0.431 2.205 1.101 1.00 0.00 O ATOM 0 H ALA A 8 1.484 2.842 3.612 1.00 0.00 H new ATOM 0 HA ALA A 8 2.399 1.131 1.514 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.353 -0.632 2.917 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.357 0.467 3.893 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.584 0.626 3.914 1.00 0.00 H new TER 109 ALA A 8