USER MOD reduce.3.24.130724 H: found=0, std=0, add=53, 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 2 DBU H : A 2 DBU N : A 1 ILE C :(H bumps) USER MOD NoAdj-H: A 3 DAL HB3 : A 3 DAL CB : A 7 CYS SG :(H bumps) USER MOD NoAdj-H: A 3 DAL H2 : A 3 DAL N : A 2 DBU C :(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= -6.27! (180deg=-7.66!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 9.779 4.153 9.227 1.00 0.00 N1+ ATOM 2 CA ILE A 1 8.313 4.409 9.171 1.00 0.00 C ATOM 3 C ILE A 1 7.932 4.851 7.762 1.00 0.00 C ATOM 4 O ILE A 1 8.768 4.868 6.859 1.00 0.00 O ATOM 5 CB ILE A 1 7.949 5.504 10.176 1.00 0.00 C ATOM 6 CG1 ILE A 1 8.589 5.188 11.530 1.00 0.00 C ATOM 7 CG2 ILE A 1 6.429 5.565 10.333 1.00 0.00 C ATOM 8 CD1 ILE A 1 10.095 5.466 11.467 1.00 0.00 C ATOM 0 H1 ILE A 1 10.007 3.632 10.098 1.00 0.00 H new ATOM 0 H2 ILE A 1 10.065 3.589 8.401 1.00 0.00 H new ATOM 0 H3 ILE A 1 10.290 5.059 9.221 1.00 0.00 H new ATOM 0 HA ILE A 1 7.770 3.498 9.422 1.00 0.00 H new ATOM 0 HB ILE A 1 8.317 6.465 9.816 1.00 0.00 H new ATOM 0 HG12 ILE A 1 8.130 5.795 12.311 1.00 0.00 H new ATOM 0 HG13 ILE A 1 8.413 4.145 11.792 1.00 0.00 H new ATOM 0 HG21 ILE A 1 6.168 6.345 11.049 1.00 0.00 H new ATOM 0 HG22 ILE A 1 5.972 5.790 9.369 1.00 0.00 H new ATOM 0 HG23 ILE A 1 6.062 4.604 10.693 1.00 0.00 H new ATOM 0 HD11 ILE A 1 10.547 5.240 12.433 1.00 0.00 H new ATOM 0 HD12 ILE A 1 10.549 4.840 10.698 1.00 0.00 H new ATOM 0 HD13 ILE A 1 10.261 6.516 11.225 1.00 0.00 H new HETATM 22 N DBU A 2 6.652 5.214 7.568 1.00 0.00 N HETATM 23 CA DBU A 2 6.232 5.627 6.309 1.00 0.00 C HETATM 24 CB DBU A 2 6.017 6.873 5.865 1.00 0.00 C HETATM 25 CG DBU A 2 6.200 8.135 6.711 1.00 0.00 C HETATM 26 C DBU A 2 6.030 4.456 5.413 1.00 0.00 C HETATM 27 O DBU A 2 5.191 3.587 5.652 1.00 0.00 O HETATM 0 HG3 DBU A 2 5.537 8.093 7.575 1.00 0.00 H new HETATM 0 HG2 DBU A 2 7.234 8.199 7.050 1.00 0.00 H new HETATM 0 HG1 DBU A 2 5.960 9.013 6.111 1.00 0.00 H new HETATM 0 HB DBU A 2 5.690 6.996 4.832 1.00 0.00 H new HETATM 33 N DAL A 3 6.825 4.404 4.330 1.00 0.00 N HETATM 34 CA DAL A 3 6.695 3.287 3.402 1.00 0.00 C HETATM 35 CB DAL A 3 5.553 3.549 2.418 1.00 0.00 C HETATM 36 C DAL A 3 6.448 1.984 4.158 1.00 0.00 C HETATM 37 O DAL A 3 5.914 1.023 3.602 1.00 0.00 O HETATM 0 HB2 DAL A 3 5.760 4.459 1.855 1.00 0.00 H new HETATM 0 HB1 DAL A 3 5.465 2.708 1.730 1.00 0.00 H new HETATM 0 HA DAL A 3 7.627 3.192 2.846 1.00 0.00 H new ATOM 42 N ILE A 4 6.848 1.960 5.425 1.00 0.00 N ATOM 43 CA ILE A 4 6.676 0.768 6.251 1.00 0.00 C ATOM 44 C ILE A 4 5.244 0.667 6.768 1.00 0.00 C ATOM 45 O ILE A 4 4.665 -0.417 6.808 1.00 0.00 O ATOM 46 CB ILE A 4 7.644 0.811 7.436 1.00 0.00 C ATOM 47 CG1 ILE A 4 9.055 0.450 6.960 1.00 0.00 C ATOM 48 CG2 ILE A 4 7.195 -0.190 8.503 1.00 0.00 C ATOM 49 CD1 ILE A 4 9.183 -1.070 6.826 1.00 0.00 C ATOM 0 H ILE A 4 7.291 2.746 5.901 1.00 0.00 H new ATOM 0 HA ILE A 4 6.888 -0.107 5.636 1.00 0.00 H new ATOM 0 HB ILE A 4 7.649 1.815 7.860 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.259 0.927 6.002 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.795 0.826 7.667 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.886 -0.158 9.346 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.193 0.068 8.845 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.186 -1.194 8.079 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.188 -1.322 6.487 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.998 -1.537 7.793 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.454 -1.434 6.102 1.00 0.00 H new HETATM 61 N DHA A 5 4.666 1.810 7.177 1.00 0.00 N HETATM 62 CA DHA A 5 3.366 1.789 7.665 1.00 0.00 C HETATM 63 CB DHA A 5 2.905 1.221 8.787 1.00 0.00 C HETATM 64 C DHA A 5 2.444 2.517 6.751 1.00 0.00 C HETATM 65 O DHA A 5 1.841 1.945 5.842 1.00 0.00 O HETATM 0 HB2 DHA A 5 1.847 1.290 9.038 1.00 0.00 H new HETATM 0 HB1 DHA A 5 3.588 0.689 9.449 1.00 0.00 H new ATOM 69 N LEU A 6 2.306 3.836 6.978 1.00 0.00 N ATOM 70 CA LEU A 6 1.414 4.611 6.121 1.00 0.00 C ATOM 71 C LEU A 6 2.177 5.201 4.940 1.00 0.00 C ATOM 72 O LEU A 6 3.316 5.645 5.085 1.00 0.00 O ATOM 73 CB LEU A 6 0.765 5.738 6.926 1.00 0.00 C ATOM 74 CG LEU A 6 -0.184 5.142 7.966 1.00 0.00 C ATOM 75 CD1 LEU A 6 0.628 4.498 9.089 1.00 0.00 C ATOM 76 CD2 LEU A 6 -1.067 6.249 8.546 1.00 0.00 C ATOM 0 H LEU A 6 2.779 4.361 7.713 1.00 0.00 H new ATOM 0 HA LEU A 6 0.641 3.944 5.740 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.532 6.336 7.419 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.219 6.406 6.261 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.812 4.387 7.493 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.049 4.073 9.830 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.256 3.708 8.677 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.257 5.252 9.562 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.744 5.824 9.287 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.440 7.005 9.018 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.648 6.708 7.746 1.00 0.00 H new ATOM 88 N CYS A 7 1.535 5.205 3.777 1.00 0.00 N ATOM 89 CA CYS A 7 2.148 5.746 2.566 1.00 0.00 C ATOM 90 C CYS A 7 1.554 5.085 1.328 1.00 0.00 C ATOM 91 O CYS A 7 1.087 5.762 0.413 1.00 0.00 O ATOM 92 CB CYS A 7 3.660 5.520 2.582 1.00 0.00 C ATOM 93 SG CYS A 7 4.029 3.910 3.332 1.00 0.00 S ATOM 0 H CYS A 7 0.591 4.841 3.646 1.00 0.00 H new ATOM 0 HA CYS A 7 1.946 6.817 2.536 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.054 5.558 1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.150 6.315 3.144 1.00 0.00 H new ATOM 98 N ALA A 8 1.579 3.757 1.305 1.00 0.00 N ATOM 99 CA ALA A 8 1.042 3.010 0.175 1.00 0.00 C ATOM 100 C ALA A 8 -0.374 3.473 -0.152 1.00 0.00 C ATOM 101 O ALA A 8 -0.590 3.906 -1.271 1.00 0.00 O ATOM 102 CB ALA A 8 1.032 1.516 0.500 1.00 0.00 C ATOM 103 OXT ALA A 8 -1.220 3.390 0.723 1.00 0.00 O ATOM 0 H ALA A 8 1.963 3.179 2.052 1.00 0.00 H new ATOM 0 HA ALA A 8 1.677 3.190 -0.692 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.630 0.962 -0.348 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.049 1.181 0.703 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.410 1.339 1.377 1.00 0.00 H new TER 109 ALA A 8