USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, 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 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+ -139:sc= -1.65 (180deg=-4.42!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 10.426 2.325 6.421 1.00 0.00 N1+ ATOM 2 CA PHE A 1 11.081 3.542 6.976 1.00 0.00 C ATOM 3 C PHE A 1 10.102 4.274 7.890 1.00 0.00 C ATOM 4 O PHE A 1 10.501 5.118 8.692 1.00 0.00 O ATOM 5 CB PHE A 1 11.507 4.459 5.828 1.00 0.00 C ATOM 6 CG PHE A 1 12.758 5.209 6.220 1.00 0.00 C ATOM 7 CD1 PHE A 1 14.017 4.672 5.922 1.00 0.00 C ATOM 8 CD2 PHE A 1 12.661 6.439 6.882 1.00 0.00 C ATOM 9 CE1 PHE A 1 15.178 5.365 6.285 1.00 0.00 C ATOM 10 CE2 PHE A 1 13.822 7.132 7.245 1.00 0.00 C ATOM 11 CZ PHE A 1 15.080 6.596 6.947 1.00 0.00 C ATOM 0 H1 PHE A 1 11.103 1.536 6.421 1.00 0.00 H new ATOM 0 H2 PHE A 1 9.604 2.075 7.007 1.00 0.00 H new ATOM 0 H3 PHE A 1 10.113 2.513 5.447 1.00 0.00 H new ATOM 0 HA PHE A 1 11.961 3.255 7.551 1.00 0.00 H new ATOM 0 HB2 PHE A 1 11.689 3.872 4.928 1.00 0.00 H new ATOM 0 HB3 PHE A 1 10.707 5.162 5.594 1.00 0.00 H new ATOM 0 HD1 PHE A 1 14.092 3.723 5.412 1.00 0.00 H new ATOM 0 HD2 PHE A 1 11.691 6.853 7.113 1.00 0.00 H new ATOM 0 HE1 PHE A 1 16.149 4.951 6.055 1.00 0.00 H new ATOM 0 HE2 PHE A 1 13.747 8.081 7.755 1.00 0.00 H new ATOM 0 HZ PHE A 1 15.975 7.131 7.227 1.00 0.00 H new HETATM 23 N DHA A 2 8.802 3.946 7.769 1.00 0.00 N HETATM 24 CA DHA A 2 7.859 4.575 8.571 1.00 0.00 C HETATM 25 CB DHA A 2 7.846 4.732 9.889 1.00 0.00 C HETATM 26 C DHA A 2 6.752 5.144 7.791 1.00 0.00 C HETATM 27 O DHA A 2 5.937 4.456 7.177 1.00 0.00 O HETATM 0 HB2 DHA A 2 7.020 5.258 10.367 1.00 0.00 H new HETATM 0 HB1 DHA A 2 8.662 4.335 10.493 1.00 0.00 H new HETATM 0 H2 DHA A 2 8.668 3.908 6.759 1.00 0.00 H new HETATM 31 N DAL A 3 6.673 6.473 7.867 1.00 0.00 N HETATM 32 CA DAL A 3 5.590 7.150 7.203 1.00 0.00 C HETATM 33 CB DAL A 3 4.284 6.524 7.685 1.00 0.00 C HETATM 34 C DAL A 3 5.709 7.090 5.674 1.00 0.00 C HETATM 35 O DAL A 3 5.100 7.896 4.973 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.276 5.463 7.436 1.00 0.00 H new HETATM 0 HA DAL A 3 5.620 8.210 7.456 1.00 0.00 H new HETATM 0 H2 DAL A 3 7.637 6.747 7.679 1.00 0.00 H new ATOM 40 N LEU A 4 6.512 6.163 5.153 1.00 0.00 N ATOM 41 CA LEU A 4 6.684 6.074 3.698 1.00 0.00 C ATOM 42 C LEU A 4 5.761 5.031 3.058 1.00 0.00 C ATOM 43 O LEU A 4 5.621 4.997 1.834 1.00 0.00 O ATOM 44 CB LEU A 4 8.149 5.773 3.335 1.00 0.00 C ATOM 45 CG LEU A 4 8.510 4.319 3.664 1.00 0.00 C ATOM 46 CD1 LEU A 4 8.058 3.989 5.082 1.00 0.00 C ATOM 47 CD2 LEU A 4 7.834 3.368 2.672 1.00 0.00 C ATOM 0 H LEU A 4 7.041 5.480 5.695 1.00 0.00 H new ATOM 0 HA LEU A 4 6.406 7.048 3.295 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.310 5.960 2.273 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.809 6.448 3.881 1.00 0.00 H new ATOM 0 HG LEU A 4 9.590 4.196 3.589 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.315 2.956 5.315 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.556 4.654 5.787 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.979 4.121 5.160 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.098 2.339 2.916 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.752 3.489 2.732 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.170 3.598 1.661 1.00 0.00 H new HETATM 59 N DHA A 5 5.110 4.172 3.870 1.00 0.00 N HETATM 60 CA DHA A 5 4.257 3.217 3.315 1.00 0.00 C HETATM 61 CB DHA A 5 4.342 2.583 2.174 1.00 0.00 C HETATM 62 C DHA A 5 3.115 2.962 4.163 1.00 0.00 C HETATM 63 O DHA A 5 3.082 2.019 4.935 1.00 0.00 O HETATM 0 HB2 DHA A 5 3.577 1.859 1.894 1.00 0.00 H new HETATM 0 HB1 DHA A 5 5.178 2.779 1.503 1.00 0.00 H new HETATM 0 H2 DHA A 5 4.899 4.576 4.783 1.00 0.00 H new ATOM 67 N LEU A 6 2.122 3.828 3.977 1.00 0.00 N ATOM 68 CA LEU A 6 0.880 3.718 4.732 1.00 0.00 C ATOM 69 C LEU A 6 0.401 5.100 5.134 1.00 0.00 C ATOM 70 O LEU A 6 -0.758 5.467 4.939 1.00 0.00 O ATOM 71 CB LEU A 6 1.080 2.871 5.990 1.00 0.00 C ATOM 72 CG LEU A 6 2.263 3.413 6.820 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.718 4.128 8.056 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.200 2.276 7.272 1.00 0.00 C ATOM 0 H LEU A 6 2.153 4.605 3.317 1.00 0.00 H new ATOM 0 HA LEU A 6 0.137 3.236 4.097 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.171 2.881 6.591 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.267 1.834 5.712 1.00 0.00 H new ATOM 0 HG LEU A 6 2.833 4.101 6.195 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.548 4.514 8.648 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.078 4.954 7.746 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.139 3.426 8.657 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.022 2.692 7.854 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.643 1.568 7.885 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.598 1.763 6.397 1.00 0.00 H new ATOM 86 N CYS A 7 1.328 5.851 5.691 1.00 0.00 N ATOM 87 CA CYS A 7 1.084 7.208 6.135 1.00 0.00 C ATOM 88 C CYS A 7 0.194 7.956 5.152 1.00 0.00 C ATOM 89 O CYS A 7 -0.309 9.039 5.453 1.00 0.00 O ATOM 90 CB CYS A 7 2.439 7.885 6.240 1.00 0.00 C ATOM 91 SG CYS A 7 3.035 7.813 7.942 1.00 0.00 S ATOM 0 H CYS A 7 2.284 5.533 5.850 1.00 0.00 H new ATOM 0 HA CYS A 7 0.567 7.208 7.094 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.151 7.396 5.576 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.362 8.923 5.917 1.00 0.00 H new ATOM 96 N ALA A 8 0.004 7.367 3.981 1.00 0.00 N ATOM 97 CA ALA A 8 -0.828 7.971 2.954 1.00 0.00 C ATOM 98 C ALA A 8 -1.867 8.900 3.573 1.00 0.00 C ATOM 99 O ALA A 8 -2.788 8.395 4.196 1.00 0.00 O ATOM 100 CB ALA A 8 -1.530 6.868 2.172 1.00 0.00 C ATOM 101 OXT ALA A 8 -1.728 10.102 3.414 1.00 0.00 O ATOM 0 H ALA A 8 0.415 6.471 3.719 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.196 8.560 2.289 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.157 7.312 1.399 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.786 6.221 1.708 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.150 6.281 2.849 1.00 0.00 H new TER 107 ALA A 8