USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 69 hydrogens (39 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 7 A2G O3 : rot 111:sc= 0.219 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.234 USER MOD Single : A 10 A2G O3 : rot 109:sc= 0.292 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.239 USER MOD Single : A 13 A2G O3 : rot 103:sc= 0.245 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.261 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -3.003 39.383 -9.054 1.00 0.00 C HETATM 2 O ACE A 0 -1.942 39.047 -9.583 1.00 0.00 O HETATM 3 CH3 ACE A 0 -3.467 38.867 -7.705 1.00 0.00 C HETATM 0 H1 ACE A 0 -3.590 39.704 -7.018 1.00 0.00 H new HETATM 0 H2 ACE A 0 -4.419 38.350 -7.821 1.00 0.00 H new HETATM 0 H3 ACE A 0 -2.725 38.176 -7.305 1.00 0.00 H new ATOM 7 N SER A 1 -3.862 40.240 -9.611 1.00 0.00 N ATOM 8 CA SER A 1 -3.601 40.860 -10.912 1.00 0.00 C ATOM 9 C SER A 1 -2.663 42.062 -10.770 1.00 0.00 C ATOM 10 O SER A 1 -2.243 42.405 -9.663 1.00 0.00 O ATOM 11 CB SER A 1 -4.920 41.300 -11.556 1.00 0.00 C ATOM 12 OG SER A 1 -5.703 42.051 -10.644 1.00 0.00 O ATOM 0 H SER A 1 -4.744 40.520 -9.182 1.00 0.00 H new ATOM 0 HA SER A 1 -3.116 40.122 -11.550 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.714 41.899 -12.443 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.479 40.424 -11.885 1.00 0.00 H new ATOM 17 N THR A 2 -2.339 42.698 -11.897 1.00 0.00 N ATOM 18 CA THR A 2 -1.454 43.863 -11.895 1.00 0.00 C ATOM 19 C THR A 2 -2.253 45.163 -11.870 1.00 0.00 C ATOM 20 O THR A 2 -3.468 45.155 -11.671 1.00 0.00 O ATOM 21 CB THR A 2 -0.538 43.847 -13.120 1.00 0.00 C ATOM 22 OG1 THR A 2 -1.226 43.332 -14.242 1.00 0.00 O ATOM 23 CG2 THR A 2 0.709 43.014 -12.928 1.00 0.00 C ATOM 0 H THR A 2 -2.676 42.426 -12.821 1.00 0.00 H new ATOM 0 HA THR A 2 -0.845 43.811 -10.992 1.00 0.00 H new ATOM 0 HB THR A 2 -0.239 44.884 -13.273 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.312 43.047 -13.835 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.287 43.411 -12.093 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.428 41.982 -12.717 1.00 0.00 H new ATOM 30 N THR A 3 -1.556 46.279 -12.068 1.00 0.00 N ATOM 31 CA THR A 3 -2.168 47.588 -12.067 1.00 0.00 C ATOM 32 C THR A 3 -2.303 48.110 -13.488 1.00 0.00 C ATOM 33 O THR A 3 -1.458 47.831 -14.342 1.00 0.00 O ATOM 34 CB THR A 3 -1.286 48.523 -11.251 1.00 0.00 C ATOM 35 OG1 THR A 3 0.058 48.361 -11.661 1.00 0.00 O ATOM 36 CG2 THR A 3 -1.330 48.237 -9.770 1.00 0.00 C ATOM 0 H THR A 3 -0.550 46.292 -12.233 1.00 0.00 H new ATOM 0 HA THR A 3 -3.165 47.532 -11.631 1.00 0.00 H new ATOM 0 HB THR A 3 -1.661 49.532 -11.422 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.681 48.937 -9.245 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.352 48.349 -9.408 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.989 47.218 -9.586 1.00 0.00 H new ATOM 43 N ALA A 4 -3.356 48.872 -13.738 1.00 0.00 N ATOM 44 CA ALA A 4 -3.577 49.436 -15.056 1.00 0.00 C ATOM 45 C ALA A 4 -4.418 50.707 -14.977 1.00 0.00 C ATOM 46 O ALA A 4 -5.601 50.657 -14.634 1.00 0.00 O ATOM 47 CB ALA A 4 -4.246 48.416 -15.965 1.00 0.00 C ATOM 0 H ALA A 4 -4.067 49.112 -13.047 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.606 49.698 -15.476 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.405 48.855 -16.950 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.608 47.537 -16.058 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.206 48.123 -15.539 1.00 0.00 H new ATOM 53 N VAL A 5 -3.797 51.846 -15.286 1.00 0.00 N ATOM 54 CA VAL A 5 -4.485 53.135 -15.245 1.00 0.00 C ATOM 55 C VAL A 5 -3.940 54.099 -16.297 1.00 0.00 C ATOM 56 O VAL A 5 -2.700 54.183 -16.439 1.00 0.00 O ATOM 57 CB VAL A 5 -4.371 53.799 -13.851 1.00 0.00 C ATOM 58 CG1 VAL A 5 -5.390 53.211 -12.888 1.00 0.00 C ATOM 59 CG2 VAL A 5 -2.960 53.652 -13.291 1.00 0.00 C ATOM 60 OXT VAL A 5 -4.757 54.761 -16.971 1.00 0.00 O ATOM 0 H VAL A 5 -2.818 51.901 -15.567 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.534 52.928 -15.459 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.582 54.862 -13.968 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.291 53.693 -11.915 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.395 53.378 -13.275 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.215 52.140 -12.782 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.906 54.127 -12.311 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.715 52.594 -13.196 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.249 54.130 -13.965 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 -7.644 42.640 -11.750 1.00 0.00 O HETATM 72 C1 A2G A 7 -6.410 43.117 -11.258 1.00 0.00 C HETATM 73 C2 A2G A 7 -6.619 44.220 -10.203 1.00 0.00 C HETATM 74 N2 A2G A 7 -5.384 44.368 -9.446 1.00 0.00 N HETATM 75 C3 A2G A 7 -7.760 43.930 -9.202 1.00 0.00 C HETATM 76 O3 A2G A 7 -8.249 45.165 -8.733 1.00 0.00 O HETATM 77 C4 A2G A 7 -8.933 43.118 -9.800 1.00 0.00 C HETATM 78 O4 A2G A 7 -9.933 43.986 -10.421 1.00 0.00 O HETATM 79 C5 A2G A 7 -8.430 42.027 -10.760 1.00 0.00 C HETATM 80 C6 A2G A 7 -9.585 41.285 -11.437 1.00 0.00 C HETATM 81 C7 A2G A 7 -4.888 45.606 -9.231 1.00 0.00 C HETATM 82 O7 A2G A 7 -5.392 46.650 -9.629 1.00 0.00 O HETATM 83 C8 A2G A 7 -3.593 45.599 -8.414 1.00 0.00 C HETATM 0 HO4 A2G A 7 -9.742 44.072 -11.378 1.00 0.00 H new HETATM 0 HO3 A2G A 7 -9.153 45.313 -9.082 1.00 0.00 H new HETATM 0 HN2 A2G A 7 -4.899 43.547 -9.083 1.00 0.00 H new HETATM 0 H8B A2G A 7 -3.779 45.144 -7.441 1.00 0.00 H new HETATM 0 H8A A2G A 7 -2.832 45.025 -8.943 1.00 0.00 H new HETATM 0 H8 A2G A 7 -3.245 46.623 -8.275 1.00 0.00 H new HETATM 0 H5 A2G A 7 -7.856 41.300 -10.185 1.00 0.00 H new HETATM 0 H4 A2G A 7 -9.433 42.609 -8.976 1.00 0.00 H new HETATM 0 H3 A2G A 7 -7.342 43.316 -8.404 1.00 0.00 H new HETATM 0 H2 A2G A 7 -6.895 45.123 -10.747 1.00 0.00 H new HETATM 96 O A2G A 10 0.152 43.529 -16.094 1.00 0.00 O HETATM 97 C1 A2G A 10 -0.987 44.053 -15.440 1.00 0.00 C HETATM 98 C2 A2G A 10 -2.222 43.889 -16.322 1.00 0.00 C HETATM 99 N2 A2G A 10 -3.395 44.183 -15.509 1.00 0.00 N HETATM 100 C3 A2G A 10 -2.381 42.457 -16.872 1.00 0.00 C HETATM 101 O3 A2G A 10 -3.157 42.540 -18.039 1.00 0.00 O HETATM 102 C4 A2G A 10 -1.033 41.755 -17.217 1.00 0.00 C HETATM 103 O4 A2G A 10 -0.635 41.957 -18.608 1.00 0.00 O HETATM 104 C5 A2G A 10 0.091 42.128 -16.229 1.00 0.00 C HETATM 105 C6 A2G A 10 1.459 41.588 -16.665 1.00 0.00 C HETATM 106 C7 A2G A 10 -4.302 45.078 -15.955 1.00 0.00 C HETATM 107 O7 A2G A 10 -4.232 45.691 -17.014 1.00 0.00 O HETATM 108 C8 A2G A 10 -5.474 45.269 -14.990 1.00 0.00 C HETATM 0 HO4 A2G A 10 -0.029 42.725 -18.667 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -2.592 42.364 -18.820 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -3.530 43.717 -14.612 1.00 0.00 H new HETATM 0 H8B A2G A 10 -5.988 44.318 -14.849 1.00 0.00 H new HETATM 0 H8A A2G A 10 -5.101 45.625 -14.030 1.00 0.00 H new HETATM 0 H8 A2G A 10 -6.170 46.000 -15.403 1.00 0.00 H new HETATM 0 H5 A2G A 10 -0.147 41.665 -15.271 1.00 0.00 H new HETATM 0 H4 A2G A 10 -1.209 40.686 -17.101 1.00 0.00 H new HETATM 0 H3 A2G A 10 -2.847 41.855 -16.092 1.00 0.00 H new HETATM 0 H2 A2G A 10 -2.114 44.564 -17.171 1.00 0.00 H new HETATM 121 O A2G A 13 1.306 49.854 -10.410 1.00 0.00 O HETATM 122 C1 A2G A 13 0.807 49.559 -11.698 1.00 0.00 C HETATM 123 C2 A2G A 13 1.958 49.337 -12.682 1.00 0.00 C HETATM 124 N2 A2G A 13 1.423 48.700 -13.877 1.00 0.00 N HETATM 125 C3 A2G A 13 3.071 48.421 -12.130 1.00 0.00 C HETATM 126 O3 A2G A 13 4.263 48.759 -12.786 1.00 0.00 O HETATM 127 C4 A2G A 13 3.294 48.519 -10.591 1.00 0.00 C HETATM 128 O4 A2G A 13 4.312 49.506 -10.230 1.00 0.00 O HETATM 129 C5 A2G A 13 1.971 48.756 -9.835 1.00 0.00 C HETATM 130 C6 A2G A 13 2.160 48.987 -8.327 1.00 0.00 C HETATM 131 C7 A2G A 13 1.755 49.188 -15.091 1.00 0.00 C HETATM 132 O7 A2G A 13 2.485 50.151 -15.294 1.00 0.00 O HETATM 133 C8 A2G A 13 1.121 48.402 -16.239 1.00 0.00 C HETATM 0 HO4 A2G A 13 3.881 50.365 -10.037 1.00 0.00 H new HETATM 0 HO3 A2G A 13 4.821 49.302 -12.191 1.00 0.00 H new HETATM 0 HN2 A2G A 13 0.804 47.893 -13.798 1.00 0.00 H new HETATM 0 H8B A2G A 13 1.452 47.364 -16.196 1.00 0.00 H new HETATM 0 H8A A2G A 13 0.035 48.441 -16.150 1.00 0.00 H new HETATM 0 H8 A2G A 13 1.423 48.840 -17.190 1.00 0.00 H new HETATM 0 H5 A2G A 13 1.377 47.847 -9.931 1.00 0.00 H new HETATM 0 H4 A2G A 13 3.680 47.550 -10.274 1.00 0.00 H new HETATM 0 H3 A2G A 13 2.759 47.393 -12.316 1.00 0.00 H new HETATM 0 H2 A2G A 13 2.398 50.314 -12.880 1.00 0.00 H new