USER MOD reduce.3.24.130724 H: found=0, std=0, add=50, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 52 hydrogens (10 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 DHA H2 : A 2 DHA N : A 1 PHE C :(H bumps) USER MOD NoAdj-H: A 2 DHA H : A 2 DHA N : A 1 PHE 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 H : A 3 DAL N : A 2 DHA C :(H bumps) USER MOD NoAdj-H: A 5 DHA H : A 5 DHA N : A 4 LEU C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ -116:sc= -0.816 (180deg=-1.84!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 11.044 4.383 4.858 1.00 0.00 N1+ ATOM 2 CA PHE A 1 10.645 3.517 6.005 1.00 0.00 C ATOM 3 C PHE A 1 9.824 4.337 6.996 1.00 0.00 C ATOM 4 O PHE A 1 10.220 5.435 7.387 1.00 0.00 O ATOM 5 CB PHE A 1 11.901 2.973 6.690 1.00 0.00 C ATOM 6 CG PHE A 1 12.430 1.793 5.909 1.00 0.00 C ATOM 7 CD1 PHE A 1 12.503 0.531 6.511 1.00 0.00 C ATOM 8 CD2 PHE A 1 12.848 1.962 4.584 1.00 0.00 C ATOM 9 CE1 PHE A 1 12.994 -0.563 5.787 1.00 0.00 C ATOM 10 CE2 PHE A 1 13.340 0.869 3.860 1.00 0.00 C ATOM 11 CZ PHE A 1 13.412 -0.394 4.462 1.00 0.00 C ATOM 0 H1 PHE A 1 10.603 4.028 3.985 1.00 0.00 H new ATOM 0 H2 PHE A 1 10.728 5.358 5.033 1.00 0.00 H new ATOM 0 H3 PHE A 1 12.079 4.367 4.755 1.00 0.00 H new ATOM 0 HA PHE A 1 10.043 2.682 5.646 1.00 0.00 H new ATOM 0 HB2 PHE A 1 12.661 3.752 6.752 1.00 0.00 H new ATOM 0 HB3 PHE A 1 11.669 2.672 7.712 1.00 0.00 H new ATOM 0 HD1 PHE A 1 12.181 0.401 7.534 1.00 0.00 H new ATOM 0 HD2 PHE A 1 12.791 2.936 4.120 1.00 0.00 H new ATOM 0 HE1 PHE A 1 13.050 -1.537 6.251 1.00 0.00 H new ATOM 0 HE2 PHE A 1 13.664 1.000 2.838 1.00 0.00 H new ATOM 0 HZ PHE A 1 13.790 -1.237 3.903 1.00 0.00 H new HETATM 23 N DHA A 2 8.665 3.795 7.409 1.00 0.00 N HETATM 24 CA DHA A 2 7.860 4.479 8.313 1.00 0.00 C HETATM 25 CB DHA A 2 7.997 4.626 9.627 1.00 0.00 C HETATM 26 C DHA A 2 6.722 5.116 7.646 1.00 0.00 C HETATM 27 O DHA A 2 5.859 4.479 7.042 1.00 0.00 O HETATM 0 HB2 DHA A 2 7.263 5.203 10.190 1.00 0.00 H new HETATM 0 HB1 DHA A 2 8.843 4.170 10.141 1.00 0.00 H new HETATM 31 N DAL A 3 6.683 6.443 7.777 1.00 0.00 N HETATM 32 CA DAL A 3 5.585 7.157 7.186 1.00 0.00 C HETATM 33 CB DAL A 3 4.285 6.536 7.692 1.00 0.00 C HETATM 34 C DAL A 3 5.679 7.106 5.660 1.00 0.00 C HETATM 35 O DAL A 3 5.068 7.913 4.962 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.247 5.486 7.404 1.00 0.00 H new HETATM 0 HA DAL A 3 5.614 8.208 7.472 1.00 0.00 H new HETATM 0 H2 DAL A 3 7.643 6.712 7.559 1.00 0.00 H new ATOM 40 N LEU A 4 6.491 6.181 5.152 1.00 0.00 N ATOM 41 CA LEU A 4 6.692 6.064 3.708 1.00 0.00 C ATOM 42 C LEU A 4 5.770 5.021 3.063 1.00 0.00 C ATOM 43 O LEU A 4 5.651 4.977 1.839 1.00 0.00 O ATOM 44 CB LEU A 4 8.148 5.696 3.418 1.00 0.00 C ATOM 45 CG LEU A 4 8.651 6.507 2.223 1.00 0.00 C ATOM 46 CD1 LEU A 4 10.157 6.299 2.062 1.00 0.00 C ATOM 47 CD2 LEU A 4 7.934 6.040 0.953 1.00 0.00 C ATOM 0 H LEU A 4 7.016 5.508 5.711 1.00 0.00 H new ATOM 0 HA LEU A 4 6.446 7.033 3.273 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.766 5.897 4.293 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.230 4.630 3.208 1.00 0.00 H new ATOM 0 HG LEU A 4 8.446 7.565 2.390 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.515 6.877 1.210 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.669 6.630 2.966 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.362 5.242 1.895 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.291 6.617 0.100 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.139 4.982 0.787 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.860 6.188 1.066 1.00 0.00 H new HETATM 59 N DHA A 5 5.104 4.174 3.872 1.00 0.00 N HETATM 60 CA DHA A 5 4.258 3.218 3.311 1.00 0.00 C HETATM 61 CB DHA A 5 4.351 2.590 2.167 1.00 0.00 C HETATM 62 C DHA A 5 3.112 2.956 4.150 1.00 0.00 C HETATM 63 O DHA A 5 3.062 1.995 4.900 1.00 0.00 O HETATM 0 HB2 DHA A 5 3.591 1.863 1.881 1.00 0.00 H new HETATM 0 HB1 DHA A 5 5.189 2.793 1.500 1.00 0.00 H new HETATM 0 H2 DHA A 5 4.888 4.573 4.786 1.00 0.00 H new ATOM 67 N LEU A 6 2.130 3.837 3.981 1.00 0.00 N ATOM 68 CA LEU A 6 0.886 3.723 4.728 1.00 0.00 C ATOM 69 C LEU A 6 0.401 5.107 5.123 1.00 0.00 C ATOM 70 O LEU A 6 -0.747 5.485 4.892 1.00 0.00 O ATOM 71 CB LEU A 6 1.085 2.878 5.988 1.00 0.00 C ATOM 72 CG LEU A 6 2.280 3.408 6.807 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.757 4.117 8.058 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.219 2.264 7.239 1.00 0.00 C ATOM 0 H LEU A 6 2.172 4.629 3.340 1.00 0.00 H new ATOM 0 HA LEU A 6 0.145 3.236 4.093 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.180 2.901 6.596 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.257 1.838 5.712 1.00 0.00 H new ATOM 0 HG LEU A 6 2.843 4.098 6.178 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.597 4.494 8.641 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.117 4.949 7.764 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.183 3.414 8.662 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.050 2.673 7.814 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.667 1.553 7.854 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.605 1.756 6.355 1.00 0.00 H new ATOM 86 N CYS A 7 1.317 5.849 5.708 1.00 0.00 N ATOM 87 CA CYS A 7 1.074 7.206 6.150 1.00 0.00 C ATOM 88 C CYS A 7 0.178 7.953 5.173 1.00 0.00 C ATOM 89 O CYS A 7 -0.490 8.920 5.540 1.00 0.00 O ATOM 90 CB CYS A 7 2.431 7.883 6.243 1.00 0.00 C ATOM 91 SG CYS A 7 3.035 7.825 7.942 1.00 0.00 S ATOM 0 H CYS A 7 2.265 5.522 5.893 1.00 0.00 H new ATOM 0 HA CYS A 7 0.561 7.207 7.112 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.140 7.388 5.579 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.353 8.918 5.911 1.00 0.00 H new ATOM 96 N ALA A 8 0.174 7.503 3.928 1.00 0.00 N ATOM 97 CA ALA A 8 -0.639 8.138 2.902 1.00 0.00 C ATOM 98 C ALA A 8 -1.134 7.109 1.892 1.00 0.00 C ATOM 99 O ALA A 8 -0.596 6.015 1.879 1.00 0.00 O ATOM 100 CB ALA A 8 0.185 9.211 2.191 1.00 0.00 C ATOM 101 OXT ALA A 8 -2.045 7.430 1.146 1.00 0.00 O ATOM 0 H ALA A 8 0.721 6.705 3.604 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.506 8.597 3.376 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.424 9.687 1.422 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.508 9.960 2.914 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.059 8.752 1.729 1.00 0.00 H new TER 107 ALA A 8