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 2 DBU H : 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 Single : A 1 ILE N :NH3+ -155:sc= -1.6! (180deg=-3.59!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 11.588 3.312 6.569 1.00 0.00 N1+ ATOM 2 CA ILE A 1 11.490 3.678 5.128 1.00 0.00 C ATOM 3 C ILE A 1 10.293 4.599 4.918 1.00 0.00 C ATOM 4 O ILE A 1 9.501 4.825 5.833 1.00 0.00 O ATOM 5 CB ILE A 1 11.320 2.408 4.291 1.00 0.00 C ATOM 6 CG1 ILE A 1 12.207 1.298 4.858 1.00 0.00 C ATOM 7 CG2 ILE A 1 11.727 2.695 2.845 1.00 0.00 C ATOM 8 CD1 ILE A 1 13.655 1.785 4.928 1.00 0.00 C ATOM 0 H1 ILE A 1 12.572 3.064 6.798 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.289 4.119 7.153 1.00 0.00 H new ATOM 0 H3 ILE A 1 10.972 2.497 6.763 1.00 0.00 H new ATOM 0 HA ILE A 1 12.399 4.194 4.819 1.00 0.00 H new ATOM 0 HB ILE A 1 10.278 2.090 4.321 1.00 0.00 H new ATOM 0 HG12 ILE A 1 11.860 1.013 5.851 1.00 0.00 H new ATOM 0 HG13 ILE A 1 12.141 0.409 4.230 1.00 0.00 H new ATOM 0 HG21 ILE A 1 11.607 1.792 2.247 1.00 0.00 H new ATOM 0 HG22 ILE A 1 11.096 3.485 2.439 1.00 0.00 H new ATOM 0 HG23 ILE A 1 12.769 3.013 2.817 1.00 0.00 H new ATOM 0 HD11 ILE A 1 14.286 0.993 5.332 1.00 0.00 H new ATOM 0 HD12 ILE A 1 13.999 2.048 3.928 1.00 0.00 H new ATOM 0 HD13 ILE A 1 13.713 2.661 5.574 1.00 0.00 H new HETATM 22 N DBU A 2 10.156 5.137 3.692 1.00 0.00 N HETATM 23 CA DBU A 2 9.088 5.984 3.421 1.00 0.00 C HETATM 24 CB DBU A 2 8.982 7.296 3.645 1.00 0.00 C HETATM 25 CG DBU A 2 10.080 8.158 4.272 1.00 0.00 C HETATM 26 C DBU A 2 7.964 5.232 2.804 1.00 0.00 C HETATM 27 O DBU A 2 7.275 5.715 1.905 1.00 0.00 O HETATM 0 HG3 DBU A 2 10.311 7.784 5.270 1.00 0.00 H new HETATM 0 HG2 DBU A 2 10.975 8.114 3.652 1.00 0.00 H new HETATM 0 HG1 DBU A 2 9.737 9.190 4.342 1.00 0.00 H new HETATM 0 HB DBU A 2 8.050 7.786 3.362 1.00 0.00 H new HETATM 33 N DAL A 3 7.754 3.998 3.297 1.00 0.00 N HETATM 34 CA DAL A 3 6.669 3.173 2.771 1.00 0.00 C HETATM 35 CB DAL A 3 5.528 4.062 2.277 1.00 0.00 C HETATM 36 C DAL A 3 6.150 2.248 3.865 1.00 0.00 C HETATM 37 O DAL A 3 5.270 1.418 3.634 1.00 0.00 O HETATM 0 HB3 DAL A 3 5.152 4.664 3.104 1.00 0.00 H new HETATM 0 HB2 DAL A 3 5.894 4.718 1.487 1.00 0.00 H new HETATM 0 HA DAL A 3 7.048 2.579 1.940 1.00 0.00 H new HETATM 0 H2 DAL A 3 8.596 3.557 3.669 1.00 0.00 H new ATOM 42 N ILE A 4 6.718 2.390 5.057 1.00 0.00 N ATOM 43 CA ILE A 4 6.324 1.557 6.187 1.00 0.00 C ATOM 44 C ILE A 4 5.006 2.038 6.784 1.00 0.00 C ATOM 45 O ILE A 4 4.654 3.212 6.681 1.00 0.00 O ATOM 46 CB ILE A 4 7.411 1.586 7.264 1.00 0.00 C ATOM 47 CG1 ILE A 4 8.323 2.795 7.043 1.00 0.00 C ATOM 48 CG2 ILE A 4 8.239 0.304 7.186 1.00 0.00 C ATOM 49 CD1 ILE A 4 7.496 4.082 7.118 1.00 0.00 C ATOM 0 H ILE A 4 7.449 3.070 5.266 1.00 0.00 H new ATOM 0 HA ILE A 4 6.193 0.537 5.826 1.00 0.00 H new ATOM 0 HB ILE A 4 6.944 1.660 8.246 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.110 2.812 7.797 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.813 2.721 6.072 1.00 0.00 H new ATOM 0 HG21 ILE A 4 9.013 0.324 7.953 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.591 -0.558 7.347 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.704 0.230 6.203 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.147 4.942 6.960 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.725 4.064 6.348 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.027 4.157 8.099 1.00 0.00 H new HETATM 61 N DHA A 5 4.271 1.113 7.425 1.00 0.00 N HETATM 62 CA DHA A 5 3.057 1.462 8.007 1.00 0.00 C HETATM 63 CB DHA A 5 2.603 1.169 9.232 1.00 0.00 C HETATM 64 C DHA A 5 2.225 2.263 7.065 1.00 0.00 C HETATM 65 O DHA A 5 1.446 1.735 6.274 1.00 0.00 O HETATM 0 HB2 DHA A 5 1.619 1.518 9.547 1.00 0.00 H new HETATM 0 HB1 DHA A 5 3.217 0.582 9.915 1.00 0.00 H new HETATM 0 H DHA A 5 4.948 0.561 7.951 1.00 0.00 H new ATOM 69 N LEU A 6 2.370 3.598 7.138 1.00 0.00 N ATOM 70 CA LEU A 6 1.577 4.443 6.251 1.00 0.00 C ATOM 71 C LEU A 6 2.446 5.050 5.152 1.00 0.00 C ATOM 72 O LEU A 6 3.540 5.548 5.415 1.00 0.00 O ATOM 73 CB LEU A 6 0.911 5.565 7.054 1.00 0.00 C ATOM 74 CG LEU A 6 1.235 5.399 8.539 1.00 0.00 C ATOM 75 CD1 LEU A 6 0.792 6.649 9.303 1.00 0.00 C ATOM 76 CD2 LEU A 6 0.491 4.179 9.086 1.00 0.00 C ATOM 0 H LEU A 6 2.999 4.090 7.772 1.00 0.00 H new ATOM 0 HA LEU A 6 0.812 3.821 5.786 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.262 6.535 6.702 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.168 5.542 6.903 1.00 0.00 H new ATOM 0 HG LEU A 6 2.309 5.260 8.664 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.023 6.530 10.361 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.319 7.520 8.912 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.282 6.789 9.180 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.720 4.058 10.145 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.582 4.321 8.961 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.805 3.288 8.543 1.00 0.00 H new ATOM 88 N CYS A 7 1.943 5.010 3.923 1.00 0.00 N ATOM 89 CA CYS A 7 2.672 5.566 2.789 1.00 0.00 C ATOM 90 C CYS A 7 1.889 6.716 2.174 1.00 0.00 C ATOM 91 O CYS A 7 2.171 7.153 1.059 1.00 0.00 O ATOM 92 CB CYS A 7 2.905 4.485 1.733 1.00 0.00 C ATOM 93 SG CYS A 7 3.954 3.179 2.417 1.00 0.00 S ATOM 0 H CYS A 7 1.039 4.601 3.687 1.00 0.00 H new ATOM 0 HA CYS A 7 3.634 5.937 3.143 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.951 4.067 1.410 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.377 4.920 0.852 1.00 0.00 H new ATOM 98 N ALA A 8 0.902 7.197 2.914 1.00 0.00 N ATOM 99 CA ALA A 8 0.068 8.298 2.445 1.00 0.00 C ATOM 100 C ALA A 8 0.274 9.536 3.312 1.00 0.00 C ATOM 101 O ALA A 8 0.052 9.440 4.508 1.00 0.00 O ATOM 102 CB ALA A 8 -1.405 7.889 2.479 1.00 0.00 C ATOM 103 OXT ALA A 8 0.651 10.561 2.768 1.00 0.00 O ATOM 0 H ALA A 8 0.658 6.845 3.840 1.00 0.00 H new ATOM 0 HA ALA A 8 0.356 8.535 1.421 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.021 8.717 2.127 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.557 7.024 1.834 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.688 7.634 3.500 1.00 0.00 H new TER 109 ALA A 8