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 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 Single : A 1 ILE N :NH3+ -169:sc= -1.29 (180deg=-1.67) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 11.383 0.738 4.301 1.00 0.00 N1+ ATOM 2 CA ILE A 1 12.027 1.714 5.225 1.00 0.00 C ATOM 3 C ILE A 1 11.215 3.004 5.243 1.00 0.00 C ATOM 4 O ILE A 1 11.544 3.967 4.551 1.00 0.00 O ATOM 5 CB ILE A 1 13.453 1.999 4.748 1.00 0.00 C ATOM 6 CG1 ILE A 1 13.907 0.882 3.806 1.00 0.00 C ATOM 7 CG2 ILE A 1 14.392 2.062 5.954 1.00 0.00 C ATOM 8 CD1 ILE A 1 15.367 1.109 3.406 1.00 0.00 C ATOM 0 H1 ILE A 1 11.820 -0.198 4.425 1.00 0.00 H new ATOM 0 H2 ILE A 1 10.367 0.677 4.514 1.00 0.00 H new ATOM 0 H3 ILE A 1 11.512 1.053 3.318 1.00 0.00 H new ATOM 0 HA ILE A 1 12.063 1.300 6.233 1.00 0.00 H new ATOM 0 HB ILE A 1 13.476 2.952 4.220 1.00 0.00 H new ATOM 0 HG12 ILE A 1 13.800 -0.086 4.295 1.00 0.00 H new ATOM 0 HG13 ILE A 1 13.275 0.862 2.918 1.00 0.00 H new ATOM 0 HG21 ILE A 1 15.408 2.265 5.614 1.00 0.00 H new ATOM 0 HG22 ILE A 1 14.068 2.857 6.626 1.00 0.00 H new ATOM 0 HG23 ILE A 1 14.370 1.109 6.482 1.00 0.00 H new ATOM 0 HD11 ILE A 1 15.689 0.312 2.735 1.00 0.00 H new ATOM 0 HD12 ILE A 1 15.460 2.070 2.900 1.00 0.00 H new ATOM 0 HD13 ILE A 1 15.993 1.107 4.298 1.00 0.00 H new HETATM 22 N DBU A 2 10.137 3.026 6.047 1.00 0.00 N HETATM 23 CA DBU A 2 9.345 4.165 6.117 1.00 0.00 C HETATM 24 CB DBU A 2 9.663 5.377 6.591 1.00 0.00 C HETATM 25 CG DBU A 2 11.031 5.748 7.168 1.00 0.00 C HETATM 26 C DBU A 2 7.986 3.894 5.572 1.00 0.00 C HETATM 27 O DBU A 2 7.003 3.770 6.302 1.00 0.00 O HETATM 0 HG3 DBU A 2 11.248 5.114 8.028 1.00 0.00 H new HETATM 0 HG2 DBU A 2 11.798 5.603 6.407 1.00 0.00 H new HETATM 0 HG1 DBU A 2 11.023 6.792 7.481 1.00 0.00 H new HETATM 0 HB DBU A 2 8.896 6.151 6.564 1.00 0.00 H new HETATM 33 N DAL A 3 7.898 3.789 4.234 1.00 0.00 N HETATM 34 CA DAL A 3 6.599 3.521 3.631 1.00 0.00 C HETATM 35 CB DAL A 3 5.727 4.776 3.685 1.00 0.00 C HETATM 36 C DAL A 3 5.900 2.379 4.360 1.00 0.00 C HETATM 37 O DAL A 3 4.693 2.183 4.215 1.00 0.00 O HETATM 0 HB3 DAL A 3 5.585 5.076 4.723 1.00 0.00 H new HETATM 0 HA DAL A 3 6.753 3.234 2.591 1.00 0.00 H new ATOM 42 N ILE A 4 6.666 1.629 5.144 1.00 0.00 N ATOM 43 CA ILE A 4 6.112 0.508 5.892 1.00 0.00 C ATOM 44 C ILE A 4 4.831 0.923 6.609 1.00 0.00 C ATOM 45 O ILE A 4 3.760 0.371 6.360 1.00 0.00 O ATOM 46 CB ILE A 4 7.133 0.006 6.914 1.00 0.00 C ATOM 47 CG1 ILE A 4 8.446 -0.328 6.198 1.00 0.00 C ATOM 48 CG2 ILE A 4 6.595 -1.248 7.604 1.00 0.00 C ATOM 49 CD1 ILE A 4 8.187 -1.386 5.124 1.00 0.00 C ATOM 0 H ILE A 4 7.667 1.776 5.277 1.00 0.00 H new ATOM 0 HA ILE A 4 5.878 -0.293 5.190 1.00 0.00 H new ATOM 0 HB ILE A 4 7.310 0.780 7.660 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.864 0.571 5.745 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.180 -0.695 6.915 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.324 -1.604 8.332 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.661 -1.011 8.113 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.416 -2.024 6.860 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.121 -1.624 4.615 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.788 -2.287 5.590 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.467 -1.002 4.401 1.00 0.00 H new HETATM 61 N DHA A 5 4.941 1.912 7.514 1.00 0.00 N HETATM 62 CA DHA A 5 3.818 2.347 8.207 1.00 0.00 C HETATM 63 CB DHA A 5 3.692 2.623 9.512 1.00 0.00 C HETATM 64 C DHA A 5 2.658 2.492 7.285 1.00 0.00 C HETATM 65 O DHA A 5 1.806 1.612 7.163 1.00 0.00 O HETATM 0 HB2 DHA A 5 2.733 2.958 9.908 1.00 0.00 H new HETATM 0 HB1 DHA A 5 4.548 2.512 10.178 1.00 0.00 H new HETATM 0 H DHA A 5 5.820 1.764 8.009 1.00 0.00 H new ATOM 69 N LEU A 6 2.599 3.643 6.591 1.00 0.00 N ATOM 70 CA LEU A 6 1.491 3.855 5.667 1.00 0.00 C ATOM 71 C LEU A 6 1.747 5.089 4.808 1.00 0.00 C ATOM 72 O LEU A 6 1.706 6.217 5.297 1.00 0.00 O ATOM 73 CB LEU A 6 0.185 4.025 6.450 1.00 0.00 C ATOM 74 CG LEU A 6 -0.984 4.297 5.490 1.00 0.00 C ATOM 75 CD1 LEU A 6 -0.960 5.758 5.029 1.00 0.00 C ATOM 76 CD2 LEU A 6 -0.877 3.379 4.270 1.00 0.00 C ATOM 0 H LEU A 6 3.276 4.404 6.652 1.00 0.00 H new ATOM 0 HA LEU A 6 1.407 2.986 5.015 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.016 3.126 7.033 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.282 4.849 7.157 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.920 4.101 6.014 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.793 5.939 4.349 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.049 6.414 5.895 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.021 5.962 4.514 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.708 3.576 3.593 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.064 3.568 3.754 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.911 2.339 4.593 1.00 0.00 H new ATOM 88 N CYS A 7 2.015 4.868 3.525 1.00 0.00 N ATOM 89 CA CYS A 7 2.278 5.971 2.608 1.00 0.00 C ATOM 90 C CYS A 7 1.879 5.592 1.185 1.00 0.00 C ATOM 91 O CYS A 7 1.221 6.363 0.489 1.00 0.00 O ATOM 92 CB CYS A 7 3.763 6.336 2.643 1.00 0.00 C ATOM 93 SG CYS A 7 4.750 4.897 2.165 1.00 0.00 S ATOM 0 H CYS A 7 2.056 3.942 3.099 1.00 0.00 H new ATOM 0 HA CYS A 7 1.685 6.830 2.923 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.960 7.167 1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.044 6.667 3.643 1.00 0.00 H new ATOM 98 N ALA A 8 2.285 4.399 0.761 1.00 0.00 N ATOM 99 CA ALA A 8 1.965 3.928 -0.581 1.00 0.00 C ATOM 100 C ALA A 8 1.359 2.530 -0.529 1.00 0.00 C ATOM 101 O ALA A 8 1.034 2.006 -1.582 1.00 0.00 O ATOM 102 CB ALA A 8 3.229 3.906 -1.442 1.00 0.00 C ATOM 103 OXT ALA A 8 1.228 2.003 0.564 1.00 0.00 O ATOM 0 H ALA A 8 2.832 3.746 1.322 1.00 0.00 H new ATOM 0 HA ALA A 8 1.238 4.610 -1.021 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.981 3.553 -2.443 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.644 4.912 -1.504 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.964 3.237 -0.993 1.00 0.00 H new TER 109 ALA A 8