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 H : A 5 DHA N : A 4 ILE C :(H bumps) USER MOD Single : A 1 ILE N :NH3+ 173:sc= -0.292 (180deg=-0.389) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 9.337 -2.037 2.904 1.00 0.00 N1+ ATOM 2 CA ILE A 1 10.583 -1.220 2.858 1.00 0.00 C ATOM 3 C ILE A 1 10.234 0.210 2.460 1.00 0.00 C ATOM 4 O ILE A 1 10.959 1.151 2.786 1.00 0.00 O ATOM 5 CB ILE A 1 11.546 -1.823 1.836 1.00 0.00 C ATOM 6 CG1 ILE A 1 12.888 -1.086 1.904 1.00 0.00 C ATOM 7 CG2 ILE A 1 10.956 -1.679 0.431 1.00 0.00 C ATOM 8 CD1 ILE A 1 14.023 -2.102 2.028 1.00 0.00 C ATOM 0 H1 ILE A 1 9.582 -3.036 3.058 1.00 0.00 H new ATOM 0 H2 ILE A 1 8.733 -1.705 3.682 1.00 0.00 H new ATOM 0 H3 ILE A 1 8.826 -1.941 2.004 1.00 0.00 H new ATOM 0 HA ILE A 1 11.057 -1.215 3.839 1.00 0.00 H new ATOM 0 HB ILE A 1 11.698 -2.879 2.059 1.00 0.00 H new ATOM 0 HG12 ILE A 1 13.026 -0.478 1.010 1.00 0.00 H new ATOM 0 HG13 ILE A 1 12.899 -0.407 2.757 1.00 0.00 H new ATOM 0 HG21 ILE A 1 11.643 -2.109 -0.298 1.00 0.00 H new ATOM 0 HG22 ILE A 1 10.001 -2.202 0.382 1.00 0.00 H new ATOM 0 HG23 ILE A 1 10.803 -0.623 0.207 1.00 0.00 H new ATOM 0 HD11 ILE A 1 14.977 -1.577 2.076 1.00 0.00 H new ATOM 0 HD12 ILE A 1 13.886 -2.691 2.935 1.00 0.00 H new ATOM 0 HD13 ILE A 1 14.016 -2.763 1.161 1.00 0.00 H new HETATM 22 N DBU A 2 9.108 0.377 1.745 1.00 0.00 N HETATM 23 CA DBU A 2 8.724 1.650 1.344 1.00 0.00 C HETATM 24 CB DBU A 2 8.985 2.280 0.189 1.00 0.00 C HETATM 25 CG DBU A 2 9.799 1.677 -0.958 1.00 0.00 C HETATM 26 C DBU A 2 7.925 2.317 2.409 1.00 0.00 C HETATM 27 O DBU A 2 8.451 2.807 3.407 1.00 0.00 O HETATM 0 HG3 DBU A 2 10.803 1.440 -0.606 1.00 0.00 H new HETATM 0 HG2 DBU A 2 9.313 0.767 -1.310 1.00 0.00 H new HETATM 0 HG1 DBU A 2 9.861 2.394 -1.776 1.00 0.00 H new HETATM 0 HB DBU A 2 8.591 3.288 0.059 1.00 0.00 H new HETATM 33 N DAL A 3 6.595 2.353 2.212 1.00 0.00 N HETATM 34 CA DAL A 3 5.748 2.993 3.212 1.00 0.00 C HETATM 35 CB DAL A 3 6.289 4.385 3.544 1.00 0.00 C HETATM 36 C DAL A 3 5.685 2.156 4.485 1.00 0.00 C HETATM 37 O DAL A 3 4.638 1.605 4.826 1.00 0.00 O HETATM 0 HB3 DAL A 3 7.302 4.298 3.936 1.00 0.00 H new HETATM 0 HB2 DAL A 3 6.301 4.996 2.641 1.00 0.00 H new HETATM 0 HA DAL A 3 4.743 3.081 2.800 1.00 0.00 H new HETATM 0 H2 DAL A 3 6.372 1.415 1.879 1.00 0.00 H new ATOM 42 N ILE A 4 6.809 2.071 5.189 1.00 0.00 N ATOM 43 CA ILE A 4 6.864 1.306 6.430 1.00 0.00 C ATOM 44 C ILE A 4 5.744 1.749 7.367 1.00 0.00 C ATOM 45 O ILE A 4 5.974 2.484 8.329 1.00 0.00 O ATOM 46 CB ILE A 4 8.221 1.508 7.108 1.00 0.00 C ATOM 47 CG1 ILE A 4 9.336 1.075 6.152 1.00 0.00 C ATOM 48 CG2 ILE A 4 8.290 0.663 8.381 1.00 0.00 C ATOM 49 CD1 ILE A 4 10.492 2.074 6.227 1.00 0.00 C ATOM 0 H ILE A 4 7.687 2.518 4.925 1.00 0.00 H new ATOM 0 HA ILE A 4 6.735 0.248 6.199 1.00 0.00 H new ATOM 0 HB ILE A 4 8.344 2.560 7.364 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.687 0.077 6.414 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.954 1.021 5.132 1.00 0.00 H new ATOM 0 HG21 ILE A 4 9.257 0.808 8.862 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.496 0.967 9.063 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.166 -0.390 8.126 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.285 1.765 5.546 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.136 3.064 5.943 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.880 2.106 7.245 1.00 0.00 H new HETATM 61 N DHA A 5 4.510 1.304 7.071 1.00 0.00 N HETATM 62 CA DHA A 5 3.425 1.667 7.860 1.00 0.00 C HETATM 63 CB DHA A 5 3.279 1.570 9.188 1.00 0.00 C HETATM 64 C DHA A 5 2.337 2.224 7.007 1.00 0.00 C HETATM 65 O DHA A 5 1.340 1.567 6.708 1.00 0.00 O HETATM 0 HB2 DHA A 5 2.355 1.903 9.660 1.00 0.00 H new HETATM 0 HB1 DHA A 5 4.084 1.158 9.796 1.00 0.00 H new HETATM 0 H2 DHA A 5 4.474 1.440 6.061 1.00 0.00 H new ATOM 69 N LEU A 6 2.518 3.484 6.572 1.00 0.00 N ATOM 70 CA LEU A 6 1.501 4.090 5.721 1.00 0.00 C ATOM 71 C LEU A 6 2.086 5.267 4.946 1.00 0.00 C ATOM 72 O LEU A 6 2.411 6.304 5.525 1.00 0.00 O ATOM 73 CB LEU A 6 0.315 4.567 6.564 1.00 0.00 C ATOM 74 CG LEU A 6 -0.991 4.062 5.948 1.00 0.00 C ATOM 75 CD1 LEU A 6 -2.164 4.439 6.854 1.00 0.00 C ATOM 76 CD2 LEU A 6 -1.183 4.701 4.571 1.00 0.00 C ATOM 0 H LEU A 6 3.323 4.073 6.787 1.00 0.00 H new ATOM 0 HA LEU A 6 1.155 3.336 5.014 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.412 4.201 7.586 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.307 5.656 6.615 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.949 2.978 5.844 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.094 4.079 6.414 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.027 3.984 7.835 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.209 5.523 6.959 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.113 4.343 4.130 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.225 5.785 4.676 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.348 4.431 3.925 1.00 0.00 H new ATOM 88 N CYS A 7 2.216 5.095 3.635 1.00 0.00 N ATOM 89 CA CYS A 7 2.762 6.146 2.783 1.00 0.00 C ATOM 90 C CYS A 7 2.123 6.093 1.399 1.00 0.00 C ATOM 91 O CYS A 7 1.876 7.126 0.777 1.00 0.00 O ATOM 92 CB CYS A 7 4.279 5.980 2.654 1.00 0.00 C ATOM 93 SG CYS A 7 4.958 5.404 4.229 1.00 0.00 S ATOM 0 H CYS A 7 1.952 4.243 3.141 1.00 0.00 H new ATOM 0 HA CYS A 7 2.541 7.111 3.239 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.512 5.267 1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.737 6.928 2.373 1.00 0.00 H new ATOM 98 N ALA A 8 1.855 4.880 0.922 1.00 0.00 N ATOM 99 CA ALA A 8 1.241 4.704 -0.389 1.00 0.00 C ATOM 100 C ALA A 8 -0.198 5.208 -0.376 1.00 0.00 C ATOM 101 O ALA A 8 -1.043 4.543 -0.953 1.00 0.00 O ATOM 102 CB ALA A 8 1.262 3.226 -0.784 1.00 0.00 C ATOM 103 OXT ALA A 8 -0.435 6.251 0.212 1.00 0.00 O ATOM 0 H ALA A 8 2.052 4.012 1.420 1.00 0.00 H new ATOM 0 HA ALA A 8 1.812 5.281 -1.117 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.801 3.105 -1.764 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.293 2.874 -0.821 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.707 2.645 -0.048 1.00 0.00 H new TER 109 ALA A 8