USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 90:sc= 0.279 USER MOD Single : A 8 LYS NZ :NH3+ 147:sc= 0.0385 (180deg=-0.191) USER MOD Single : A 12 THR OG1 : rot -105:sc= 0.992 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.315 -0.603 -3.329 1.00 0.00 C HETATM 2 O ACE A 1 -7.417 -1.402 -3.054 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.161 0.019 -2.223 1.00 0.00 C HETATM 0 H1 ACE A 1 -9.050 1.103 -2.246 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.208 -0.242 -2.375 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.830 -0.359 -1.256 1.00 0.00 H new ATOM 7 N ILE A 2 -8.614 -0.206 -4.577 1.00 0.00 N ATOM 8 CA ILE A 2 -7.887 -0.711 -5.784 1.00 0.00 C ATOM 9 C ILE A 2 -6.721 0.285 -6.073 1.00 0.00 C ATOM 10 O ILE A 2 -6.902 1.311 -6.737 1.00 0.00 O ATOM 11 CB ILE A 2 -8.843 -0.969 -7.010 1.00 0.00 C ATOM 12 CG1 ILE A 2 -10.094 -1.854 -6.712 1.00 0.00 C ATOM 13 CG2 ILE A 2 -8.089 -1.535 -8.241 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.838 -3.276 -6.179 1.00 0.00 C ATOM 0 H ILE A 2 -9.353 0.464 -4.791 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.467 -1.699 -5.593 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.221 0.028 -7.237 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -10.715 -1.328 -5.987 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.676 -1.937 -7.630 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.793 -1.695 -9.057 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.323 -0.826 -8.556 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.620 -2.483 -7.976 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -10.790 -3.780 -6.015 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.251 -3.837 -6.906 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.291 -3.219 -5.238 1.00 0.00 H new ATOM 26 N TRP A 3 -5.527 -0.043 -5.550 1.00 0.00 N ATOM 27 CA TRP A 3 -4.298 0.782 -5.699 1.00 0.00 C ATOM 28 C TRP A 3 -3.055 -0.120 -5.417 1.00 0.00 C ATOM 29 O TRP A 3 -3.042 -0.882 -4.441 1.00 0.00 O ATOM 30 CB TRP A 3 -4.338 2.084 -4.826 1.00 0.00 C ATOM 31 CG TRP A 3 -4.564 1.947 -3.310 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.809 2.078 -2.658 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.646 1.698 -2.306 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.693 1.913 -1.267 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.343 1.678 -1.071 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.251 1.449 -2.346 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -3.648 1.403 0.131 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.594 1.158 -1.152 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.281 1.134 0.067 1.00 0.00 C ATOM 0 H TRP A 3 -5.378 -0.893 -5.006 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.230 1.151 -6.722 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.395 2.611 -4.974 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.127 2.724 -5.222 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.740 2.281 -3.167 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.432 1.956 -0.565 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.710 1.484 -3.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.166 1.402 1.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.535 0.947 -1.168 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.743 0.903 0.974 1.00 0.00 H new ATOM 50 N GLY A 4 -1.997 -0.015 -6.252 1.00 0.00 N ATOM 51 CA GLY A 4 -0.756 -0.812 -6.081 1.00 0.00 C ATOM 52 C GLY A 4 0.046 -0.520 -4.794 1.00 0.00 C ATOM 53 O GLY A 4 -0.075 -1.265 -3.818 1.00 0.00 O ATOM 0 H GLY A 4 -1.976 0.615 -7.054 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.019 -1.870 -6.093 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.109 -0.635 -6.940 1.00 0.00 H new HETATM 57 N DAB A 5 0.852 0.557 -4.808 1.00 0.00 N HETATM 58 CA DAB A 5 1.668 0.961 -3.634 1.00 0.00 C HETATM 59 C DAB A 5 1.675 2.506 -3.511 1.00 0.00 C HETATM 60 O DAB A 5 2.068 3.215 -4.446 1.00 0.00 O HETATM 61 CB DAB A 5 3.110 0.377 -3.717 1.00 0.00 C HETATM 62 CG DAB A 5 3.878 0.313 -2.367 1.00 0.00 C HETATM 63 ND DAB A 5 3.224 -0.540 -1.345 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.885 -0.063 -2.550 1.00 0.00 H new HETATM 0 HG2 DAB A 5 3.982 1.323 -1.971 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.054 -0.629 -4.132 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.689 0.979 -4.417 1.00 0.00 H new HETATM 0 HA DAB A 5 1.218 0.547 -2.731 1.00 0.00 H new HETATM 0 H DAB A 5 0.403 1.268 -5.386 1.00 0.00 H new ATOM 71 N SER A 6 1.257 3.010 -2.337 1.00 0.00 N ATOM 72 CA SER A 6 1.209 4.468 -2.050 1.00 0.00 C ATOM 73 C SER A 6 2.291 4.796 -0.980 1.00 0.00 C ATOM 74 O SER A 6 1.997 4.909 0.215 1.00 0.00 O ATOM 75 CB SER A 6 -0.230 4.860 -1.634 1.00 0.00 C ATOM 76 OG SER A 6 -1.144 4.696 -2.714 1.00 0.00 O ATOM 0 H SER A 6 0.943 2.429 -1.560 1.00 0.00 H new ATOM 0 HA SER A 6 1.442 5.065 -2.932 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.547 4.247 -0.790 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.244 5.897 -1.297 1.00 0.00 H new ATOM 0 HG SER A 6 -1.515 3.789 -2.694 1.00 0.00 H new ATOM 82 N GLY A 7 3.553 4.936 -1.427 1.00 0.00 N ATOM 83 CA GLY A 7 4.698 5.237 -0.539 1.00 0.00 C ATOM 84 C GLY A 7 5.743 4.111 -0.596 1.00 0.00 C ATOM 85 O GLY A 7 6.592 4.104 -1.492 1.00 0.00 O ATOM 0 H GLY A 7 3.810 4.845 -2.410 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.156 6.180 -0.836 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.347 5.362 0.485 1.00 0.00 H new ATOM 89 N LYS A 8 5.681 3.178 0.372 1.00 0.00 N ATOM 90 CA LYS A 8 6.629 2.028 0.450 1.00 0.00 C ATOM 91 C LYS A 8 6.047 0.856 1.300 1.00 0.00 C ATOM 92 O LYS A 8 5.753 -0.199 0.733 1.00 0.00 O ATOM 93 CB LYS A 8 8.058 2.481 0.897 1.00 0.00 C ATOM 94 CG LYS A 8 9.181 1.415 0.849 1.00 0.00 C ATOM 95 CD LYS A 8 9.503 0.764 -0.518 1.00 0.00 C ATOM 96 CE LYS A 8 10.132 1.674 -1.595 1.00 0.00 C ATOM 97 NZ LYS A 8 9.133 2.459 -2.350 1.00 0.00 N ATOM 0 H LYS A 8 4.985 3.190 1.118 1.00 0.00 H new ATOM 0 HA LYS A 8 6.751 1.628 -0.557 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.360 3.319 0.269 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.990 2.856 1.918 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.095 1.875 1.224 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.916 0.619 1.545 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.179 -0.073 -0.344 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.580 0.349 -0.922 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.836 2.356 -1.119 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.704 1.060 -2.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.541 3.378 -2.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.862 1.941 -3.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.292 2.611 -1.758 1.00 0.00 H new ATOM 111 N LEU A 9 5.893 1.019 2.634 1.00 0.00 N ATOM 112 CA LEU A 9 5.368 -0.051 3.533 1.00 0.00 C ATOM 113 C LEU A 9 3.843 -0.378 3.393 1.00 0.00 C ATOM 114 O LEU A 9 3.491 -1.553 3.528 1.00 0.00 O ATOM 115 CB LEU A 9 5.829 0.265 4.991 1.00 0.00 C ATOM 116 CG LEU A 9 5.518 -0.790 6.092 1.00 0.00 C ATOM 117 CD1 LEU A 9 6.239 -2.134 5.865 1.00 0.00 C ATOM 118 CD2 LEU A 9 5.878 -0.238 7.486 1.00 0.00 C ATOM 0 H LEU A 9 6.125 1.885 3.120 1.00 0.00 H new ATOM 0 HA LEU A 9 5.803 -0.997 3.211 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.907 0.425 4.975 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.371 1.208 5.291 1.00 0.00 H new ATOM 0 HG LEU A 9 4.447 -0.985 6.033 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.980 -2.826 6.667 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.930 -2.556 4.908 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.317 -1.972 5.859 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.654 -0.989 8.244 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.940 0.004 7.518 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.295 0.661 7.683 1.00 0.00 H new ATOM 130 N ILE A 10 2.946 0.604 3.136 1.00 0.00 N ATOM 131 CA ILE A 10 1.483 0.351 2.984 1.00 0.00 C ATOM 132 C ILE A 10 1.230 -0.031 1.488 1.00 0.00 C ATOM 133 O ILE A 10 1.290 0.808 0.585 1.00 0.00 O ATOM 134 CB ILE A 10 0.607 1.508 3.595 1.00 0.00 C ATOM 135 CG1 ILE A 10 0.809 2.947 3.023 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.724 1.537 5.142 1.00 0.00 C ATOM 137 CD1 ILE A 10 -0.224 3.346 1.962 1.00 0.00 C ATOM 0 H ILE A 10 3.206 1.584 3.028 1.00 0.00 H new ATOM 0 HA ILE A 10 1.147 -0.496 3.582 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.399 1.237 3.274 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.767 3.663 3.844 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.806 3.018 2.589 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.109 2.345 5.538 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.381 0.586 5.551 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.764 1.700 5.425 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.016 4.358 1.614 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.168 2.655 1.121 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.223 3.309 2.395 1.00 0.00 H new ATOM 149 N ASP A 11 1.023 -1.339 1.253 1.00 0.00 N ATOM 150 CA ASP A 11 0.796 -1.937 -0.088 1.00 0.00 C ATOM 151 C ASP A 11 -0.390 -2.943 0.049 1.00 0.00 C ATOM 152 O ASP A 11 -0.175 -4.124 0.346 1.00 0.00 O ATOM 153 CB ASP A 11 2.119 -2.634 -0.568 1.00 0.00 C ATOM 154 CG ASP A 11 3.106 -1.871 -1.480 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.735 -2.503 -2.332 1.00 0.00 O ATOM 0 H ASP A 11 1.007 -2.031 2.003 1.00 0.00 H new ATOM 0 HA ASP A 11 0.539 -1.188 -0.836 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.668 -2.936 0.324 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.834 -3.547 -1.091 1.00 0.00 H new ATOM 160 N THR A 12 -1.643 -2.486 -0.162 1.00 0.00 N ATOM 161 CA THR A 12 -2.852 -3.365 -0.065 1.00 0.00 C ATOM 162 C THR A 12 -2.989 -4.391 -1.234 1.00 0.00 C ATOM 163 O THR A 12 -3.129 -5.586 -0.957 1.00 0.00 O ATOM 164 CB THR A 12 -4.173 -2.564 0.154 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.377 -1.603 -0.878 1.00 0.00 O ATOM 166 CG2 THR A 12 -4.264 -1.857 1.518 1.00 0.00 C ATOM 0 H THR A 12 -1.855 -1.517 -0.401 1.00 0.00 H new ATOM 0 HA THR A 12 -2.682 -3.957 0.834 1.00 0.00 H new ATOM 0 HB THR A 12 -4.958 -3.320 0.128 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.181 -0.707 -0.534 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.212 -1.324 1.589 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.203 -2.597 2.316 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.441 -1.149 1.616 1.00 0.00 H new ATOM 174 N THR A 13 -2.969 -3.945 -2.509 1.00 0.00 N ATOM 175 CA THR A 13 -3.085 -4.853 -3.690 1.00 0.00 C ATOM 176 C THR A 13 -1.964 -4.538 -4.729 1.00 0.00 C ATOM 177 O THR A 13 -2.231 -4.034 -5.824 1.00 0.00 O ATOM 178 CB THR A 13 -4.551 -4.883 -4.230 1.00 0.00 C ATOM 179 OG1 THR A 13 -4.641 -5.816 -5.301 1.00 0.00 O ATOM 180 CG2 THR A 13 -5.162 -3.553 -4.713 1.00 0.00 C ATOM 0 H THR A 13 -2.874 -2.960 -2.756 1.00 0.00 H new ATOM 0 HA THR A 13 -2.899 -5.887 -3.401 1.00 0.00 H new ATOM 0 HB THR A 13 -5.134 -5.159 -3.352 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.560 -5.837 -5.640 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.181 -3.725 -5.059 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.174 -2.838 -3.890 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.563 -3.154 -5.532 1.00 0.00 H new ATOM 188 N ALA A 14 -0.706 -4.888 -4.385 1.00 0.00 N ATOM 189 CA ALA A 14 0.473 -4.660 -5.257 1.00 0.00 C ATOM 190 C ALA A 14 0.740 -5.863 -6.189 1.00 0.00 C ATOM 191 O ALA A 14 0.681 -5.783 -7.416 1.00 0.00 O ATOM 192 CB ALA A 14 1.687 -4.319 -4.373 1.00 0.00 C ATOM 193 OXT ALA A 14 1.044 -7.018 -5.513 1.00 0.00 O ATOM 0 H ALA A 14 -0.476 -5.336 -3.498 1.00 0.00 H new ATOM 0 HA ALA A 14 0.275 -3.817 -5.919 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.560 -4.149 -5.003 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.476 -3.419 -3.796 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.886 -5.147 -3.693 1.00 0.00 H new TER 200 ALA A 14