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 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 H2 : A 3 DAL N : A 2 DHA C :(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+ -103:sc= -0.424 (180deg=-1.59!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 11.674 1.562 7.663 1.00 0.00 N1+ ATOM 2 CA PHE A 1 10.773 2.528 6.970 1.00 0.00 C ATOM 3 C PHE A 1 9.735 3.051 7.956 1.00 0.00 C ATOM 4 O PHE A 1 9.640 2.571 9.085 1.00 0.00 O ATOM 5 CB PHE A 1 10.080 1.827 5.799 1.00 0.00 C ATOM 6 CG PHE A 1 10.957 1.919 4.573 1.00 0.00 C ATOM 7 CD1 PHE A 1 12.314 1.585 4.659 1.00 0.00 C ATOM 8 CD2 PHE A 1 10.415 2.338 3.351 1.00 0.00 C ATOM 9 CE1 PHE A 1 13.129 1.669 3.524 1.00 0.00 C ATOM 10 CE2 PHE A 1 11.232 2.422 2.216 1.00 0.00 C ATOM 11 CZ PHE A 1 12.588 2.087 2.302 1.00 0.00 C ATOM 0 H1 PHE A 1 12.582 2.024 7.874 1.00 0.00 H new ATOM 0 H2 PHE A 1 11.231 1.249 8.550 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.839 0.739 7.049 1.00 0.00 H new ATOM 0 HA PHE A 1 11.356 3.367 6.589 1.00 0.00 H new ATOM 0 HB2 PHE A 1 9.890 0.783 6.046 1.00 0.00 H new ATOM 0 HB3 PHE A 1 9.113 2.290 5.604 1.00 0.00 H new ATOM 0 HD1 PHE A 1 12.732 1.263 5.601 1.00 0.00 H new ATOM 0 HD2 PHE A 1 9.368 2.596 3.284 1.00 0.00 H new ATOM 0 HE1 PHE A 1 14.176 1.411 3.591 1.00 0.00 H new ATOM 0 HE2 PHE A 1 10.815 2.746 1.274 1.00 0.00 H new ATOM 0 HZ PHE A 1 13.217 2.151 1.426 1.00 0.00 H new HETATM 23 N DHA A 2 8.945 4.053 7.528 1.00 0.00 N HETATM 24 CA DHA A 2 7.980 4.581 8.377 1.00 0.00 C HETATM 25 CB DHA A 2 7.963 4.634 9.705 1.00 0.00 C HETATM 26 C DHA A 2 6.855 5.163 7.638 1.00 0.00 C HETATM 27 O DHA A 2 6.096 4.496 6.935 1.00 0.00 O HETATM 0 HB2 DHA A 2 7.118 5.089 10.221 1.00 0.00 H new HETATM 0 HB1 DHA A 2 8.794 4.223 10.278 1.00 0.00 H new HETATM 0 H2 DHA A 2 8.810 4.089 6.518 1.00 0.00 H new HETATM 31 N DAL A 3 6.701 6.472 7.836 1.00 0.00 N HETATM 32 CA DAL A 3 5.600 7.153 7.205 1.00 0.00 C HETATM 33 CB DAL A 3 4.300 6.523 7.699 1.00 0.00 C HETATM 34 C DAL A 3 5.705 7.100 5.678 1.00 0.00 C HETATM 35 O DAL A 3 5.105 7.916 4.981 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.285 5.465 7.436 1.00 0.00 H new HETATM 0 HA DAL A 3 5.621 8.209 7.475 1.00 0.00 H new ATOM 40 N LEU A 4 6.504 6.171 5.161 1.00 0.00 N ATOM 41 CA LEU A 4 6.692 6.074 3.713 1.00 0.00 C ATOM 42 C LEU A 4 5.753 5.047 3.066 1.00 0.00 C ATOM 43 O LEU A 4 5.596 5.034 1.847 1.00 0.00 O ATOM 44 CB LEU A 4 8.159 5.716 3.419 1.00 0.00 C ATOM 45 CG LEU A 4 8.462 5.758 1.909 1.00 0.00 C ATOM 46 CD1 LEU A 4 7.980 4.468 1.237 1.00 0.00 C ATOM 47 CD2 LEU A 4 7.779 6.964 1.255 1.00 0.00 C ATOM 0 H LEU A 4 7.024 5.486 5.709 1.00 0.00 H new ATOM 0 HA LEU A 4 6.445 7.042 3.277 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.816 6.412 3.942 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.376 4.721 3.807 1.00 0.00 H new ATOM 0 HG LEU A 4 9.540 5.851 1.780 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.200 4.509 0.170 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.492 3.614 1.680 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.905 4.362 1.382 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.005 6.976 0.189 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.701 6.892 1.397 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.145 7.882 1.714 1.00 0.00 H new HETATM 59 N DHA A 5 5.108 4.180 3.868 1.00 0.00 N HETATM 60 CA DHA A 5 4.242 3.243 3.303 1.00 0.00 C HETATM 61 CB DHA A 5 4.307 2.633 2.146 1.00 0.00 C HETATM 62 C DHA A 5 3.112 2.977 4.162 1.00 0.00 C HETATM 63 O DHA A 5 3.106 2.043 4.943 1.00 0.00 O HETATM 0 HB2 DHA A 5 3.533 1.920 1.861 1.00 0.00 H new HETATM 0 HB1 DHA A 5 5.135 2.838 1.468 1.00 0.00 H new HETATM 0 H2 DHA A 5 4.911 4.564 4.792 1.00 0.00 H new ATOM 67 N LEU A 6 2.099 3.821 3.976 1.00 0.00 N ATOM 68 CA LEU A 6 0.867 3.693 4.751 1.00 0.00 C ATOM 69 C LEU A 6 0.379 5.066 5.179 1.00 0.00 C ATOM 70 O LEU A 6 -0.805 5.392 5.090 1.00 0.00 O ATOM 71 CB LEU A 6 1.099 2.848 6.004 1.00 0.00 C ATOM 72 CG LEU A 6 2.267 3.435 6.822 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.708 4.135 8.061 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.257 2.341 7.267 1.00 0.00 C ATOM 0 H LEU A 6 2.105 4.590 3.306 1.00 0.00 H new ATOM 0 HA LEU A 6 0.122 3.208 4.120 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.194 2.825 6.611 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.321 1.818 5.723 1.00 0.00 H new ATOM 0 HG LEU A 6 2.803 4.141 6.188 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.529 4.553 8.644 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.036 4.937 7.754 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.160 3.415 8.669 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.066 2.794 7.841 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.737 1.610 7.887 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.669 1.844 6.389 1.00 0.00 H new ATOM 86 N CYS A 7 1.329 5.852 5.645 1.00 0.00 N ATOM 87 CA CYS A 7 1.094 7.204 6.110 1.00 0.00 C ATOM 88 C CYS A 7 0.199 7.996 5.155 1.00 0.00 C ATOM 89 O CYS A 7 -0.068 9.175 5.388 1.00 0.00 O ATOM 90 CB CYS A 7 2.458 7.865 6.220 1.00 0.00 C ATOM 91 SG CYS A 7 3.036 7.804 7.929 1.00 0.00 S ATOM 0 H CYS A 7 2.305 5.563 5.712 1.00 0.00 H new ATOM 0 HA CYS A 7 0.573 7.183 7.067 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.170 7.359 5.568 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.398 8.900 5.884 1.00 0.00 H new ATOM 96 N ALA A 8 -0.262 7.349 4.089 1.00 0.00 N ATOM 97 CA ALA A 8 -1.127 8.009 3.118 1.00 0.00 C ATOM 98 C ALA A 8 -1.890 9.158 3.770 1.00 0.00 C ATOM 99 O ALA A 8 -1.689 10.288 3.354 1.00 0.00 O ATOM 100 CB ALA A 8 -2.123 7.001 2.550 1.00 0.00 C ATOM 101 OXT ALA A 8 -2.663 8.891 4.674 1.00 0.00 O ATOM 0 H ALA A 8 -0.052 6.374 3.877 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.505 8.409 2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.768 7.496 1.825 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.582 6.191 2.061 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.731 6.595 3.359 1.00 0.00 H new TER 107 ALA A 8