USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, 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 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 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+ -174:sc= -2.51! (180deg=-2.65!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 10.804 0.641 3.811 1.00 0.00 N1+ ATOM 2 CA ILE A 1 11.220 2.061 3.989 1.00 0.00 C ATOM 3 C ILE A 1 10.049 2.978 3.650 1.00 0.00 C ATOM 4 O ILE A 1 9.255 2.685 2.756 1.00 0.00 O ATOM 5 CB ILE A 1 12.402 2.363 3.067 1.00 0.00 C ATOM 6 CG1 ILE A 1 13.333 1.147 3.018 1.00 0.00 C ATOM 7 CG2 ILE A 1 13.172 3.573 3.602 1.00 0.00 C ATOM 8 CD1 ILE A 1 13.037 0.328 1.762 1.00 0.00 C ATOM 0 H1 ILE A 1 11.565 0.013 4.138 1.00 0.00 H new ATOM 0 H2 ILE A 1 9.943 0.459 4.365 1.00 0.00 H new ATOM 0 H3 ILE A 1 10.613 0.459 2.805 1.00 0.00 H new ATOM 0 HA ILE A 1 11.520 2.230 5.023 1.00 0.00 H new ATOM 0 HB ILE A 1 12.034 2.582 2.064 1.00 0.00 H new ATOM 0 HG12 ILE A 1 14.373 1.472 3.016 1.00 0.00 H new ATOM 0 HG13 ILE A 1 13.193 0.532 3.907 1.00 0.00 H new ATOM 0 HG21 ILE A 1 14.014 3.788 2.945 1.00 0.00 H new ATOM 0 HG22 ILE A 1 12.510 4.438 3.638 1.00 0.00 H new ATOM 0 HG23 ILE A 1 13.540 3.356 4.605 1.00 0.00 H new ATOM 0 HD11 ILE A 1 13.699 -0.537 1.727 1.00 0.00 H new ATOM 0 HD12 ILE A 1 12.001 -0.009 1.783 1.00 0.00 H new ATOM 0 HD13 ILE A 1 13.200 0.945 0.878 1.00 0.00 H new HETATM 22 N DBU A 2 9.941 4.107 4.375 1.00 0.00 N HETATM 23 CA DBU A 2 8.901 4.996 4.127 1.00 0.00 C HETATM 24 CB DBU A 2 8.970 6.292 3.791 1.00 0.00 C HETATM 25 CG DBU A 2 10.276 7.068 3.612 1.00 0.00 C HETATM 26 C DBU A 2 7.582 4.320 4.281 1.00 0.00 C HETATM 27 O DBU A 2 6.900 4.448 5.297 1.00 0.00 O HETATM 0 HG3 DBU A 2 10.839 7.053 4.545 1.00 0.00 H new HETATM 0 HG2 DBU A 2 10.869 6.605 2.823 1.00 0.00 H new HETATM 0 HG1 DBU A 2 10.052 8.099 3.340 1.00 0.00 H new HETATM 0 HB DBU A 2 8.034 6.828 3.635 1.00 0.00 H new HETATM 33 N DAL A 3 7.183 3.561 3.243 1.00 0.00 N HETATM 34 CA DAL A 3 5.901 2.867 3.320 1.00 0.00 C HETATM 35 CB DAL A 3 4.769 3.877 3.528 1.00 0.00 C HETATM 36 C DAL A 3 5.896 1.851 4.459 1.00 0.00 C HETATM 37 O DAL A 3 5.030 0.977 4.519 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.936 4.425 4.456 1.00 0.00 H new HETATM 0 HA DAL A 3 5.747 2.336 2.381 1.00 0.00 H new ATOM 42 N ILE A 4 6.864 1.969 5.362 1.00 0.00 N ATOM 43 CA ILE A 4 6.954 1.052 6.493 1.00 0.00 C ATOM 44 C ILE A 4 5.581 0.853 7.124 1.00 0.00 C ATOM 45 O ILE A 4 5.214 -0.259 7.505 1.00 0.00 O ATOM 46 CB ILE A 4 7.922 1.606 7.540 1.00 0.00 C ATOM 47 CG1 ILE A 4 9.238 1.997 6.864 1.00 0.00 C ATOM 48 CG2 ILE A 4 8.195 0.539 8.601 1.00 0.00 C ATOM 49 CD1 ILE A 4 10.135 2.718 7.872 1.00 0.00 C ATOM 0 H ILE A 4 7.591 2.684 5.334 1.00 0.00 H new ATOM 0 HA ILE A 4 7.322 0.092 6.132 1.00 0.00 H new ATOM 0 HB ILE A 4 7.479 2.483 8.012 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.742 1.108 6.483 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.042 2.643 6.008 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.885 0.935 9.346 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.259 0.259 9.085 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.636 -0.339 8.129 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.072 2.997 7.391 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.631 3.615 8.231 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.342 2.057 8.713 1.00 0.00 H new HETATM 61 N DHA A 5 4.809 1.949 7.235 1.00 0.00 N HETATM 62 CA DHA A 5 3.542 1.855 7.795 1.00 0.00 C HETATM 63 CB DHA A 5 3.199 1.471 9.031 1.00 0.00 C HETATM 64 C DHA A 5 2.503 2.261 6.810 1.00 0.00 C HETATM 65 O DHA A 5 1.771 1.438 6.257 1.00 0.00 O HETATM 0 HB2 DHA A 5 2.149 1.450 9.323 1.00 0.00 H new HETATM 0 HB1 DHA A 5 3.970 1.180 9.745 1.00 0.00 H new ATOM 69 N LEU A 6 2.413 3.578 6.559 1.00 0.00 N ATOM 70 CA LEU A 6 1.417 4.051 5.605 1.00 0.00 C ATOM 71 C LEU A 6 1.906 5.311 4.897 1.00 0.00 C ATOM 72 O LEU A 6 2.161 6.332 5.535 1.00 0.00 O ATOM 73 CB LEU A 6 0.102 4.347 6.325 1.00 0.00 C ATOM 74 CG LEU A 6 -0.826 3.137 6.213 1.00 0.00 C ATOM 75 CD1 LEU A 6 -2.007 3.306 7.173 1.00 0.00 C ATOM 76 CD2 LEU A 6 -1.347 3.024 4.777 1.00 0.00 C ATOM 0 H LEU A 6 2.993 4.300 6.986 1.00 0.00 H new ATOM 0 HA LEU A 6 1.256 3.270 4.862 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.293 4.576 7.373 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.374 5.225 5.888 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.275 2.233 6.472 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.668 2.443 7.092 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.637 3.385 8.195 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.558 4.210 6.916 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.009 2.161 4.697 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.897 3.929 4.517 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.507 2.901 4.094 1.00 0.00 H new ATOM 88 N CYS A 7 2.031 5.233 3.576 1.00 0.00 N ATOM 89 CA CYS A 7 2.485 6.376 2.793 1.00 0.00 C ATOM 90 C CYS A 7 1.480 6.700 1.694 1.00 0.00 C ATOM 91 O CYS A 7 0.908 7.790 1.662 1.00 0.00 O ATOM 92 CB CYS A 7 3.847 6.079 2.161 1.00 0.00 C ATOM 93 SG CYS A 7 4.032 4.289 1.924 1.00 0.00 S ATOM 0 H CYS A 7 1.826 4.397 3.029 1.00 0.00 H new ATOM 0 HA CYS A 7 2.576 7.233 3.461 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.935 6.594 1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.646 6.456 2.800 1.00 0.00 H new ATOM 98 N ALA A 8 1.269 5.745 0.794 1.00 0.00 N ATOM 99 CA ALA A 8 0.330 5.938 -0.304 1.00 0.00 C ATOM 100 C ALA A 8 -1.064 6.249 0.230 1.00 0.00 C ATOM 101 O ALA A 8 -1.918 6.599 -0.568 1.00 0.00 O ATOM 102 CB ALA A 8 0.278 4.681 -1.174 1.00 0.00 C ATOM 103 OXT ALA A 8 -1.257 6.133 1.429 1.00 0.00 O ATOM 0 H ALA A 8 1.732 4.836 0.803 1.00 0.00 H new ATOM 0 HA ALA A 8 0.672 6.781 -0.905 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.426 4.834 -1.992 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.269 4.479 -1.581 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.046 3.834 -0.570 1.00 0.00 H new TER 109 ALA A 8