USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, 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 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+ -123:sc= 0.294 (180deg=-0.253) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 8.846 1.698 5.393 1.00 0.00 N1+ ATOM 2 CA PHE A 1 9.513 1.516 6.713 1.00 0.00 C ATOM 3 C PHE A 1 8.769 2.326 7.769 1.00 0.00 C ATOM 4 O PHE A 1 8.455 1.821 8.846 1.00 0.00 O ATOM 5 CB PHE A 1 10.964 1.989 6.617 1.00 0.00 C ATOM 6 CG PHE A 1 11.612 1.378 5.398 1.00 0.00 C ATOM 7 CD1 PHE A 1 12.188 0.104 5.477 1.00 0.00 C ATOM 8 CD2 PHE A 1 11.636 2.083 4.190 1.00 0.00 C ATOM 9 CE1 PHE A 1 12.787 -0.464 4.346 1.00 0.00 C ATOM 10 CE2 PHE A 1 12.235 1.516 3.059 1.00 0.00 C ATOM 11 CZ PHE A 1 12.812 0.242 3.137 1.00 0.00 C ATOM 0 H1 PHE A 1 8.567 0.771 5.014 1.00 0.00 H new ATOM 0 H2 PHE A 1 8.001 2.293 5.510 1.00 0.00 H new ATOM 0 H3 PHE A 1 9.504 2.158 4.732 1.00 0.00 H new ATOM 0 HA PHE A 1 9.498 0.463 6.993 1.00 0.00 H new ATOM 0 HB2 PHE A 1 11.000 3.077 6.555 1.00 0.00 H new ATOM 0 HB3 PHE A 1 11.511 1.703 7.515 1.00 0.00 H new ATOM 0 HD1 PHE A 1 12.170 -0.440 6.410 1.00 0.00 H new ATOM 0 HD2 PHE A 1 11.192 3.066 4.130 1.00 0.00 H new ATOM 0 HE1 PHE A 1 13.230 -1.447 4.406 1.00 0.00 H new ATOM 0 HE2 PHE A 1 12.252 2.061 2.127 1.00 0.00 H new ATOM 0 HZ PHE A 1 13.276 -0.195 2.265 1.00 0.00 H new HETATM 23 N DHA A 2 8.481 3.602 7.455 1.00 0.00 N HETATM 24 CA DHA A 2 7.803 4.405 8.364 1.00 0.00 C HETATM 25 CB DHA A 2 8.060 4.633 9.649 1.00 0.00 C HETATM 26 C DHA A 2 6.656 5.071 7.740 1.00 0.00 C HETATM 27 O DHA A 2 5.714 4.453 7.245 1.00 0.00 O HETATM 0 HB2 DHA A 2 7.417 5.300 10.223 1.00 0.00 H new HETATM 0 HB1 DHA A 2 8.913 4.153 10.128 1.00 0.00 H new HETATM 0 H2 DHA A 2 8.153 3.532 6.492 1.00 0.00 H new HETATM 31 N DAL A 3 6.705 6.403 7.778 1.00 0.00 N HETATM 32 CA DAL A 3 5.608 7.143 7.214 1.00 0.00 C HETATM 33 CB DAL A 3 4.306 6.525 7.725 1.00 0.00 C HETATM 34 C DAL A 3 5.684 7.121 5.687 1.00 0.00 C HETATM 35 O DAL A 3 5.077 7.951 5.010 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.253 5.481 7.416 1.00 0.00 H new HETATM 0 HB2 DAL A 3 4.278 6.583 8.813 1.00 0.00 H new HETATM 0 HA DAL A 3 5.652 8.188 7.519 1.00 0.00 H new HETATM 0 H2 DAL A 3 7.665 6.665 7.554 1.00 0.00 H new ATOM 40 N LEU A 4 6.473 6.192 5.150 1.00 0.00 N ATOM 41 CA LEU A 4 6.652 6.098 3.700 1.00 0.00 C ATOM 42 C LEU A 4 5.742 5.040 3.062 1.00 0.00 C ATOM 43 O LEU A 4 5.617 4.989 1.838 1.00 0.00 O ATOM 44 CB LEU A 4 8.110 5.770 3.379 1.00 0.00 C ATOM 45 CG LEU A 4 8.387 6.059 1.900 1.00 0.00 C ATOM 46 CD1 LEU A 4 9.440 7.163 1.781 1.00 0.00 C ATOM 47 CD2 LEU A 4 8.905 4.789 1.221 1.00 0.00 C ATOM 0 H LEU A 4 6.994 5.500 5.689 1.00 0.00 H new ATOM 0 HA LEU A 4 6.377 7.066 3.280 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.774 6.364 4.007 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.315 4.723 3.600 1.00 0.00 H new ATOM 0 HG LEU A 4 7.465 6.383 1.416 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.636 7.367 0.728 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.074 8.069 2.264 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.362 6.841 2.265 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.102 4.994 0.169 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.826 4.466 1.707 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.156 4.001 1.303 1.00 0.00 H new HETATM 59 N DHA A 5 5.093 4.187 3.879 1.00 0.00 N HETATM 60 CA DHA A 5 4.255 3.215 3.333 1.00 0.00 C HETATM 61 CB DHA A 5 4.354 2.561 2.204 1.00 0.00 C HETATM 62 C DHA A 5 3.112 2.965 4.178 1.00 0.00 C HETATM 63 O DHA A 5 3.085 2.038 4.968 1.00 0.00 O HETATM 0 HB2 DHA A 5 3.597 1.825 1.932 1.00 0.00 H new HETATM 0 HB1 DHA A 5 5.194 2.752 1.535 1.00 0.00 H new HETATM 0 H2 DHA A 5 4.870 4.604 4.783 1.00 0.00 H new ATOM 67 N LEU A 6 2.111 3.817 3.970 1.00 0.00 N ATOM 68 CA LEU A 6 0.866 3.709 4.724 1.00 0.00 C ATOM 69 C LEU A 6 0.396 5.093 5.134 1.00 0.00 C ATOM 70 O LEU A 6 -0.768 5.458 4.974 1.00 0.00 O ATOM 71 CB LEU A 6 1.055 2.858 5.981 1.00 0.00 C ATOM 72 CG LEU A 6 2.221 3.406 6.831 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.652 4.118 8.061 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.158 2.276 7.300 1.00 0.00 C ATOM 0 H LEU A 6 2.136 4.581 3.294 1.00 0.00 H new ATOM 0 HA LEU A 6 0.124 3.231 4.084 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.137 2.857 6.569 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.255 1.824 5.701 1.00 0.00 H new ATOM 0 HG LEU A 6 2.796 4.096 6.214 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.470 4.508 8.667 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.013 4.941 7.742 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.068 3.413 8.652 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.967 2.698 7.896 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.596 1.564 7.904 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.575 1.765 6.432 1.00 0.00 H new ATOM 86 N CYS A 7 1.340 5.846 5.659 1.00 0.00 N ATOM 87 CA CYS A 7 1.114 7.202 6.111 1.00 0.00 C ATOM 88 C CYS A 7 0.238 7.978 5.135 1.00 0.00 C ATOM 89 O CYS A 7 -0.191 9.095 5.426 1.00 0.00 O ATOM 90 CB CYS A 7 2.481 7.852 6.226 1.00 0.00 C ATOM 91 SG CYS A 7 3.045 7.811 7.939 1.00 0.00 S ATOM 0 H CYS A 7 2.301 5.528 5.785 1.00 0.00 H new ATOM 0 HA CYS A 7 0.589 7.202 7.066 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.195 7.331 5.587 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.433 8.883 5.875 1.00 0.00 H new ATOM 96 N ALA A 8 -0.028 7.376 3.984 1.00 0.00 N ATOM 97 CA ALA A 8 -0.859 8.010 2.971 1.00 0.00 C ATOM 98 C ALA A 8 -1.824 9.007 3.607 1.00 0.00 C ATOM 99 O ALA A 8 -1.436 10.150 3.777 1.00 0.00 O ATOM 100 CB ALA A 8 -1.651 6.937 2.231 1.00 0.00 C ATOM 101 OXT ALA A 8 -2.936 8.611 3.915 1.00 0.00 O ATOM 0 H ALA A 8 0.319 6.451 3.729 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.215 8.549 2.275 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.276 7.405 1.471 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.962 6.239 1.755 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.282 6.398 2.938 1.00 0.00 H new TER 107 ALA A 8