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+ 152:sc= -0.162 (180deg=-0.963) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 11.677 4.309 4.237 1.00 0.00 N1+ ATOM 2 CA ILE A 1 11.023 5.492 4.864 1.00 0.00 C ATOM 3 C ILE A 1 9.686 5.757 4.179 1.00 0.00 C ATOM 4 O ILE A 1 9.626 5.940 2.964 1.00 0.00 O ATOM 5 CB ILE A 1 11.937 6.710 4.717 1.00 0.00 C ATOM 6 CG1 ILE A 1 11.181 7.969 5.151 1.00 0.00 C ATOM 7 CG2 ILE A 1 12.369 6.854 3.256 1.00 0.00 C ATOM 8 CD1 ILE A 1 12.179 9.028 5.621 1.00 0.00 C ATOM 0 H1 ILE A 1 12.709 4.393 4.330 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.356 3.442 4.713 1.00 0.00 H new ATOM 0 H3 ILE A 1 11.422 4.265 3.230 1.00 0.00 H new ATOM 0 HA ILE A 1 10.848 5.299 5.922 1.00 0.00 H new ATOM 0 HB ILE A 1 12.819 6.579 5.344 1.00 0.00 H new ATOM 0 HG12 ILE A 1 10.589 8.355 4.321 1.00 0.00 H new ATOM 0 HG13 ILE A 1 10.484 7.729 5.954 1.00 0.00 H new ATOM 0 HG21 ILE A 1 13.020 7.722 3.153 1.00 0.00 H new ATOM 0 HG22 ILE A 1 12.907 5.958 2.946 1.00 0.00 H new ATOM 0 HG23 ILE A 1 11.488 6.984 2.627 1.00 0.00 H new ATOM 0 HD11 ILE A 1 11.640 9.924 5.930 1.00 0.00 H new ATOM 0 HD12 ILE A 1 12.751 8.640 6.464 1.00 0.00 H new ATOM 0 HD13 ILE A 1 12.858 9.276 4.805 1.00 0.00 H new HETATM 22 N DBU A 2 8.599 5.775 4.971 1.00 0.00 N HETATM 23 CA DBU A 2 7.344 6.010 4.421 1.00 0.00 C HETATM 24 CB DBU A 2 6.762 7.181 4.130 1.00 0.00 C HETATM 25 CG DBU A 2 7.411 8.547 4.363 1.00 0.00 C HETATM 26 C DBU A 2 6.637 4.725 4.159 1.00 0.00 C HETATM 27 O DBU A 2 5.729 4.320 4.886 1.00 0.00 O HETATM 0 HG3 DBU A 2 7.632 8.669 5.423 1.00 0.00 H new HETATM 0 HG2 DBU A 2 8.336 8.613 3.790 1.00 0.00 H new HETATM 0 HG1 DBU A 2 6.728 9.334 4.042 1.00 0.00 H new HETATM 0 HB DBU A 2 5.761 7.159 3.699 1.00 0.00 H new HETATM 33 N DAL A 3 7.050 4.035 3.081 1.00 0.00 N HETATM 34 CA DAL A 3 6.403 2.766 2.762 1.00 0.00 C HETATM 35 CB DAL A 3 5.130 3.015 1.953 1.00 0.00 C HETATM 36 C DAL A 3 6.058 2.004 4.038 1.00 0.00 C HETATM 37 O DAL A 3 5.161 1.161 4.044 1.00 0.00 O HETATM 0 HB2 DAL A 3 5.383 3.531 1.026 1.00 0.00 H new HETATM 0 HB1 DAL A 3 4.655 2.062 1.720 1.00 0.00 H new HETATM 0 HA DAL A 3 7.095 2.167 2.171 1.00 0.00 H new ATOM 42 N ILE A 4 6.775 2.307 5.115 1.00 0.00 N ATOM 43 CA ILE A 4 6.534 1.643 6.390 1.00 0.00 C ATOM 44 C ILE A 4 5.212 2.103 6.995 1.00 0.00 C ATOM 45 O ILE A 4 4.921 3.297 7.040 1.00 0.00 O ATOM 46 CB ILE A 4 7.674 1.947 7.363 1.00 0.00 C ATOM 47 CG1 ILE A 4 9.016 1.669 6.684 1.00 0.00 C ATOM 48 CG2 ILE A 4 7.538 1.060 8.602 1.00 0.00 C ATOM 49 CD1 ILE A 4 10.034 2.730 7.110 1.00 0.00 C ATOM 0 H ILE A 4 7.521 3.002 5.131 1.00 0.00 H new ATOM 0 HA ILE A 4 6.485 0.569 6.212 1.00 0.00 H new ATOM 0 HB ILE A 4 7.627 2.995 7.658 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.374 0.676 6.956 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.896 1.679 5.601 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.351 1.277 9.296 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.583 1.258 9.089 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.583 0.012 8.306 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.990 2.532 6.626 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.676 3.717 6.816 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.161 2.698 8.192 1.00 0.00 H new HETATM 61 N DHA A 5 4.401 1.141 7.470 1.00 0.00 N HETATM 62 CA DHA A 5 3.179 1.481 8.040 1.00 0.00 C HETATM 63 CB DHA A 5 2.762 1.291 9.299 1.00 0.00 C HETATM 64 C DHA A 5 2.293 2.135 7.037 1.00 0.00 C HETATM 65 O DHA A 5 1.488 1.494 6.362 1.00 0.00 O HETATM 0 HB2 DHA A 5 1.765 1.616 9.598 1.00 0.00 H new HETATM 0 HB1 DHA A 5 3.419 0.811 10.024 1.00 0.00 H new ATOM 69 N LEU A 6 2.424 3.469 6.915 1.00 0.00 N ATOM 70 CA LEU A 6 1.584 4.176 5.954 1.00 0.00 C ATOM 71 C LEU A 6 2.436 5.024 5.014 1.00 0.00 C ATOM 72 O LEU A 6 3.560 5.398 5.346 1.00 0.00 O ATOM 73 CB LEU A 6 0.592 5.076 6.691 1.00 0.00 C ATOM 74 CG LEU A 6 -0.484 4.217 7.357 1.00 0.00 C ATOM 75 CD1 LEU A 6 -1.334 5.091 8.282 1.00 0.00 C ATOM 76 CD2 LEU A 6 -1.377 3.595 6.281 1.00 0.00 C ATOM 0 H LEU A 6 3.073 4.049 7.446 1.00 0.00 H new ATOM 0 HA LEU A 6 1.040 3.437 5.366 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.113 5.670 7.442 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.132 5.776 5.993 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.010 3.426 7.938 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.101 4.479 8.757 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.699 5.535 9.048 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.809 5.882 7.701 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.144 2.982 6.754 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.851 4.386 5.700 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.772 2.973 5.621 1.00 0.00 H new ATOM 88 N CYS A 7 1.887 5.326 3.842 1.00 0.00 N ATOM 89 CA CYS A 7 2.599 6.136 2.858 1.00 0.00 C ATOM 90 C CYS A 7 1.636 6.635 1.784 1.00 0.00 C ATOM 91 O CYS A 7 1.917 7.615 1.093 1.00 0.00 O ATOM 92 CB CYS A 7 3.714 5.316 2.205 1.00 0.00 C ATOM 93 SG CYS A 7 3.854 3.712 3.031 1.00 0.00 S ATOM 0 H CYS A 7 0.957 5.025 3.551 1.00 0.00 H new ATOM 0 HA CYS A 7 3.037 6.993 3.370 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.501 5.173 1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.660 5.853 2.270 1.00 0.00 H new ATOM 98 N ALA A 8 0.502 5.955 1.652 1.00 0.00 N ATOM 99 CA ALA A 8 -0.496 6.337 0.659 1.00 0.00 C ATOM 100 C ALA A 8 -1.358 7.483 1.177 1.00 0.00 C ATOM 101 O ALA A 8 -2.088 7.266 2.130 1.00 0.00 O ATOM 102 CB ALA A 8 -1.386 5.138 0.325 1.00 0.00 C ATOM 103 OXT ALA A 8 -1.276 8.562 0.614 1.00 0.00 O ATOM 0 H ALA A 8 0.252 5.142 2.215 1.00 0.00 H new ATOM 0 HA ALA A 8 0.023 6.667 -0.241 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.128 5.432 -0.417 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.773 4.330 -0.075 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.891 4.797 1.229 1.00 0.00 H new TER 109 ALA A 8