USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, 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 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+ 179:sc= -2.79! (180deg=-2.95!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 11.303 2.516 2.768 1.00 0.00 N1+ ATOM 2 CA ILE A 1 11.710 3.025 4.108 1.00 0.00 C ATOM 3 C ILE A 1 10.636 3.968 4.640 1.00 0.00 C ATOM 4 O ILE A 1 10.357 3.993 5.839 1.00 0.00 O ATOM 5 CB ILE A 1 13.042 3.768 3.987 1.00 0.00 C ATOM 6 CG1 ILE A 1 13.006 4.676 2.750 1.00 0.00 C ATOM 7 CG2 ILE A 1 14.182 2.755 3.856 1.00 0.00 C ATOM 8 CD1 ILE A 1 13.580 3.932 1.541 1.00 0.00 C ATOM 0 H1 ILE A 1 12.042 1.886 2.397 1.00 0.00 H new ATOM 0 H2 ILE A 1 10.410 1.989 2.853 1.00 0.00 H new ATOM 0 H3 ILE A 1 11.172 3.317 2.118 1.00 0.00 H new ATOM 0 HA ILE A 1 11.827 2.189 4.798 1.00 0.00 H new ATOM 0 HB ILE A 1 13.205 4.377 4.876 1.00 0.00 H new ATOM 0 HG12 ILE A 1 11.981 4.985 2.545 1.00 0.00 H new ATOM 0 HG13 ILE A 1 13.581 5.583 2.937 1.00 0.00 H new ATOM 0 HG21 ILE A 1 15.131 3.284 3.770 1.00 0.00 H new ATOM 0 HG22 ILE A 1 14.203 2.114 4.738 1.00 0.00 H new ATOM 0 HG23 ILE A 1 14.025 2.144 2.967 1.00 0.00 H new ATOM 0 HD11 ILE A 1 13.551 4.582 0.667 1.00 0.00 H new ATOM 0 HD12 ILE A 1 14.611 3.645 1.746 1.00 0.00 H new ATOM 0 HD13 ILE A 1 12.986 3.038 1.348 1.00 0.00 H new HETATM 22 N DBU A 2 10.025 4.758 3.739 1.00 0.00 N HETATM 23 CA DBU A 2 9.037 5.644 4.153 1.00 0.00 C HETATM 24 CB DBU A 2 9.173 6.791 4.825 1.00 0.00 C HETATM 25 CG DBU A 2 10.513 7.372 5.283 1.00 0.00 C HETATM 26 C DBU A 2 7.688 5.159 3.751 1.00 0.00 C HETATM 27 O DBU A 2 6.841 5.914 3.280 1.00 0.00 O HETATM 0 HG3 DBU A 2 11.005 6.667 5.953 1.00 0.00 H new HETATM 0 HG2 DBU A 2 11.148 7.551 4.415 1.00 0.00 H new HETATM 0 HG1 DBU A 2 10.342 8.312 5.808 1.00 0.00 H new HETATM 0 HB DBU A 2 8.269 7.351 5.063 1.00 0.00 H new HETATM 33 N DAL A 3 7.466 3.844 3.939 1.00 0.00 N HETATM 34 CA DAL A 3 6.172 3.253 3.588 1.00 0.00 C HETATM 35 CB DAL A 3 5.043 4.282 3.714 1.00 0.00 C HETATM 36 C DAL A 3 5.865 2.084 4.516 1.00 0.00 C HETATM 37 O DAL A 3 4.755 1.550 4.512 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.994 4.644 4.741 1.00 0.00 H new HETATM 0 HB1 DAL A 3 4.094 3.816 3.447 1.00 0.00 H new HETATM 0 HA DAL A 3 6.233 2.912 2.555 1.00 0.00 H new HETATM 0 H2 DAL A 3 8.313 3.277 3.902 1.00 0.00 H new ATOM 42 N ILE A 4 6.854 1.692 5.310 1.00 0.00 N ATOM 43 CA ILE A 4 6.676 0.585 6.241 1.00 0.00 C ATOM 44 C ILE A 4 5.351 0.722 6.984 1.00 0.00 C ATOM 45 O ILE A 4 4.704 -0.273 7.311 1.00 0.00 O ATOM 46 CB ILE A 4 7.830 0.558 7.243 1.00 0.00 C ATOM 47 CG1 ILE A 4 9.159 0.528 6.484 1.00 0.00 C ATOM 48 CG2 ILE A 4 7.717 -0.691 8.118 1.00 0.00 C ATOM 49 CD1 ILE A 4 10.242 -0.092 7.370 1.00 0.00 C ATOM 0 H ILE A 4 7.780 2.120 5.328 1.00 0.00 H new ATOM 0 HA ILE A 4 6.667 -0.347 5.676 1.00 0.00 H new ATOM 0 HB ILE A 4 7.787 1.447 7.872 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.052 -0.049 5.565 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.447 1.539 6.194 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.540 -0.710 8.833 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.769 -0.674 8.656 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.761 -1.581 7.490 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.188 -0.113 6.828 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.356 0.503 8.276 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.955 -1.109 7.638 1.00 0.00 H new HETATM 61 N DHA A 5 4.939 1.975 7.251 1.00 0.00 N HETATM 62 CA DHA A 5 3.739 2.184 7.921 1.00 0.00 C HETATM 63 CB DHA A 5 3.508 2.201 9.241 1.00 0.00 C HETATM 64 C DHA A 5 2.632 2.412 6.952 1.00 0.00 C HETATM 65 O DHA A 5 1.924 1.492 6.544 1.00 0.00 O HETATM 0 HB2 DHA A 5 2.500 2.380 9.616 1.00 0.00 H new HETATM 0 HB1 DHA A 5 4.328 2.036 9.940 1.00 0.00 H new ATOM 69 N LEU A 6 2.452 3.682 6.546 1.00 0.00 N ATOM 70 CA LEU A 6 1.386 3.978 5.595 1.00 0.00 C ATOM 71 C LEU A 6 1.711 5.241 4.805 1.00 0.00 C ATOM 72 O LEU A 6 1.698 6.347 5.347 1.00 0.00 O ATOM 73 CB LEU A 6 0.059 4.164 6.334 1.00 0.00 C ATOM 74 CG LEU A 6 -1.070 3.517 5.530 1.00 0.00 C ATOM 75 CD1 LEU A 6 -1.064 4.068 4.101 1.00 0.00 C ATOM 76 CD2 LEU A 6 -0.865 2.001 5.491 1.00 0.00 C ATOM 0 H LEU A 6 3.007 4.482 6.850 1.00 0.00 H new ATOM 0 HA LEU A 6 1.300 3.140 4.903 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.117 3.715 7.325 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.144 5.225 6.476 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.026 3.744 6.002 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.869 3.606 3.530 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.211 5.148 4.127 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.108 3.843 3.628 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.669 1.540 4.918 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.092 1.775 5.020 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.871 1.607 6.507 1.00 0.00 H new ATOM 88 N CYS A 7 2.000 5.068 3.519 1.00 0.00 N ATOM 89 CA CYS A 7 2.326 6.201 2.661 1.00 0.00 C ATOM 90 C CYS A 7 1.943 5.901 1.215 1.00 0.00 C ATOM 91 O CYS A 7 1.903 6.798 0.374 1.00 0.00 O ATOM 92 CB CYS A 7 3.822 6.511 2.744 1.00 0.00 C ATOM 93 SG CYS A 7 4.772 5.100 2.120 1.00 0.00 S ATOM 0 H CYS A 7 2.015 4.162 3.051 1.00 0.00 H new ATOM 0 HA CYS A 7 1.761 7.068 3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.052 7.403 2.161 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.103 6.723 3.776 1.00 0.00 H new ATOM 98 N ALA A 8 1.660 4.633 0.937 1.00 0.00 N ATOM 99 CA ALA A 8 1.279 4.221 -0.409 1.00 0.00 C ATOM 100 C ALA A 8 -0.167 3.732 -0.430 1.00 0.00 C ATOM 101 O ALA A 8 -0.657 3.349 0.619 1.00 0.00 O ATOM 102 CB ALA A 8 2.203 3.103 -0.894 1.00 0.00 C ATOM 103 OXT ALA A 8 -0.762 3.750 -1.495 1.00 0.00 O ATOM 0 H ALA A 8 1.687 3.877 1.621 1.00 0.00 H new ATOM 0 HA ALA A 8 1.371 5.082 -1.072 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.912 2.801 -1.900 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.232 3.461 -0.906 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.124 2.249 -0.222 1.00 0.00 H new TER 109 ALA A 8