USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 hydrogens (0 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 Single : A 1 GLY N :NH3+ -110:sc= 0.0971 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.511 -7.170 4.852 1.00 0.00 N ATOM 2 CA GLY A 1 -11.205 -6.607 3.678 1.00 0.00 C ATOM 3 C GLY A 1 -10.190 -6.135 2.647 1.00 0.00 C ATOM 4 O GLY A 1 -9.051 -5.858 3.019 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.655 -8.200 4.880 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.494 -6.964 4.786 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.894 -6.743 5.720 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.860 -7.359 3.238 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.838 -5.774 3.985 1.00 0.00 H new ATOM 10 N LEU A 2 -10.600 -6.036 1.373 1.00 0.00 N ATOM 11 CA LEU A 2 -9.720 -5.797 0.219 1.00 0.00 C ATOM 12 C LEU A 2 -8.844 -4.543 0.332 1.00 0.00 C ATOM 13 O LEU A 2 -7.776 -4.493 -0.269 1.00 0.00 O ATOM 14 CB LEU A 2 -10.555 -5.777 -1.077 1.00 0.00 C ATOM 15 CG LEU A 2 -11.448 -4.522 -1.248 1.00 0.00 C ATOM 16 CD1 LEU A 2 -10.783 -3.452 -2.127 1.00 0.00 C ATOM 17 CD2 LEU A 2 -12.793 -4.903 -1.878 1.00 0.00 C ATOM 0 H LEU A 2 -11.582 -6.123 1.110 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.014 -6.627 0.197 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.880 -5.846 -1.930 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.188 -6.664 -1.100 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.599 -4.109 -0.251 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.446 -2.592 -2.218 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.844 -3.139 -1.671 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.587 -3.865 -3.117 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.408 -4.010 -1.991 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.622 -5.352 -2.856 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.306 -5.618 -1.235 1.00 0.00 H new ATOM 29 N PHE A 3 -9.245 -3.568 1.153 1.00 0.00 N ATOM 30 CA PHE A 3 -8.494 -2.354 1.446 1.00 0.00 C ATOM 31 C PHE A 3 -7.088 -2.691 1.920 1.00 0.00 C ATOM 32 O PHE A 3 -6.101 -2.115 1.477 1.00 0.00 O ATOM 33 CB PHE A 3 -9.228 -1.648 2.584 1.00 0.00 C ATOM 34 CG PHE A 3 -8.851 -0.188 2.754 1.00 0.00 C ATOM 35 CD1 PHE A 3 -9.122 0.737 1.726 1.00 0.00 C ATOM 36 CD2 PHE A 3 -8.185 0.242 3.919 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.708 2.076 1.852 1.00 0.00 C ATOM 38 CE2 PHE A 3 -7.780 1.583 4.047 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.031 2.497 3.010 1.00 0.00 C ATOM 0 H PHE A 3 -10.136 -3.609 1.648 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.419 -1.735 0.552 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.301 -1.717 2.407 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.024 -2.176 3.516 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.649 0.417 0.839 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.985 -0.460 4.715 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.910 2.781 1.059 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.275 1.910 4.944 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.704 3.522 3.102 1.00 0.00 H new ATOM 49 N GLY A 4 -7.037 -3.685 2.801 1.00 0.00 N ATOM 50 CA GLY A 4 -5.817 -4.232 3.381 1.00 0.00 C ATOM 51 C GLY A 4 -4.843 -4.824 2.354 1.00 0.00 C ATOM 52 O GLY A 4 -3.687 -5.046 2.704 1.00 0.00 O ATOM 0 H GLY A 4 -7.878 -4.149 3.143 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.307 -3.445 3.937 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.085 -5.007 4.099 1.00 0.00 H new ATOM 56 N ALA A 5 -5.275 -5.074 1.109 1.00 0.00 N ATOM 57 CA ALA A 5 -4.388 -5.502 0.025 1.00 0.00 C ATOM 58 C ALA A 5 -3.812 -4.319 -0.770 1.00 0.00 C ATOM 59 O ALA A 5 -2.838 -4.498 -1.498 1.00 0.00 O ATOM 60 CB ALA A 5 -5.149 -6.442 -0.916 1.00 0.00 C ATOM 0 H ALA A 5 -6.251 -4.984 0.828 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.544 -6.022 0.479 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.490 -6.761 -1.723 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.491 -7.315 -0.360 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.009 -5.919 -1.335 1.00 0.00 H new ATOM 66 N ILE A 6 -4.406 -3.127 -0.645 1.00 0.00 N ATOM 67 CA ILE A 6 -4.010 -1.898 -1.320 1.00 0.00 C ATOM 68 C ILE A 6 -3.555 -0.855 -0.316 1.00 0.00 C ATOM 69 O ILE A 6 -2.371 -0.832 0.002 1.00 0.00 O ATOM 70 CB ILE A 6 -5.051 -1.408 -2.348 1.00 0.00 C ATOM 71 CG1 ILE A 6 -6.476 -1.695 -1.887 1.00 0.00 C ATOM 72 CG2 ILE A 6 -4.777 -2.096 -3.680 1.00 0.00 C ATOM 73 CD1 ILE A 6 -7.567 -0.936 -2.650 1.00 0.00 C ATOM 0 H ILE A 6 -5.215 -2.993 -0.039 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.139 -2.115 -1.938 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.961 -0.327 -2.455 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.664 -2.764 -1.981 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.556 -1.449 -0.828 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.505 -1.761 -4.419 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.772 -1.844 -4.020 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.858 -3.176 -3.555 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.545 -1.206 -2.251 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.412 0.137 -2.536 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.522 -1.199 -3.707 1.00 0.00 H new ATOM 85 N ALA A 7 -4.478 0.002 0.127 1.00 0.00 N ATOM 86 CA ALA A 7 -4.306 1.233 0.878 1.00 0.00 C ATOM 87 C ALA A 7 -2.925 1.873 0.688 1.00 0.00 C ATOM 88 O ALA A 7 -2.766 2.666 -0.237 1.00 0.00 O ATOM 89 CB ALA A 7 -4.696 0.986 2.342 1.00 0.00 C ATOM 0 H ALA A 7 -5.466 -0.175 -0.055 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.981 1.989 0.478 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.569 1.906 2.912 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.737 0.668 2.392 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.058 0.208 2.762 1.00 0.00 H new ATOM 95 N GLY A 8 -1.918 1.481 1.479 1.00 0.00 N ATOM 96 CA GLY A 8 -0.525 1.894 1.351 1.00 0.00 C ATOM 97 C GLY A 8 0.050 1.843 -0.072 1.00 0.00 C ATOM 98 O GLY A 8 0.922 2.660 -0.377 1.00 0.00 O ATOM 0 H GLY A 8 -2.064 0.839 2.258 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.430 2.913 1.727 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.085 1.259 1.994 1.00 0.00 H new ATOM 102 N PHE A 9 -0.407 0.943 -0.961 1.00 0.00 N ATOM 103 CA PHE A 9 0.034 0.925 -2.362 1.00 0.00 C ATOM 104 C PHE A 9 -0.433 2.149 -3.166 1.00 0.00 C ATOM 105 O PHE A 9 0.123 2.420 -4.227 1.00 0.00 O ATOM 106 CB PHE A 9 -0.433 -0.367 -3.044 1.00 0.00 C ATOM 107 CG PHE A 9 0.445 -1.561 -2.724 1.00 0.00 C ATOM 108 CD1 PHE A 9 1.677 -1.712 -3.389 1.00 0.00 C ATOM 109 CD2 PHE A 9 0.054 -2.504 -1.756 1.00 0.00 C ATOM 110 CE1 PHE A 9 2.509 -2.806 -3.093 1.00 0.00 C ATOM 111 CE2 PHE A 9 0.887 -3.594 -1.457 1.00 0.00 C ATOM 112 CZ PHE A 9 2.114 -3.749 -2.127 1.00 0.00 C ATOM 0 H PHE A 9 -1.085 0.217 -0.730 1.00 0.00 H new ATOM 0 HA PHE A 9 1.123 0.966 -2.345 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.456 -0.583 -2.737 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.450 -0.215 -4.123 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.983 -0.986 -4.128 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.889 -2.389 -1.242 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.451 -2.922 -3.607 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.585 -4.315 -0.711 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.752 -4.591 -1.900 1.00 0.00 H new ATOM 122 N ILE A 10 -1.442 2.874 -2.679 1.00 0.00 N ATOM 123 CA ILE A 10 -2.076 4.025 -3.321 1.00 0.00 C ATOM 124 C ILE A 10 -1.725 5.263 -2.500 1.00 0.00 C ATOM 125 O ILE A 10 -1.344 6.293 -3.047 1.00 0.00 O ATOM 126 CB ILE A 10 -3.614 3.803 -3.400 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.042 2.779 -4.473 1.00 0.00 C ATOM 128 CG2 ILE A 10 -4.382 5.105 -3.704 1.00 0.00 C ATOM 129 CD1 ILE A 10 -3.506 1.368 -4.240 1.00 0.00 C ATOM 0 H ILE A 10 -1.862 2.661 -1.774 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.718 4.156 -4.342 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.865 3.422 -2.410 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.131 2.741 -4.509 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.703 3.128 -5.448 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.451 4.895 -3.749 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.188 5.834 -2.917 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.051 5.507 -4.661 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.852 0.711 -5.038 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.416 1.389 -4.235 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.866 0.996 -3.281 1.00 0.00 H new