USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 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 11 DAB HD2 : A 11 DAB ND : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 DAB H : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 40:sc= 0.305 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 8.125 11.924 -1.167 1.00 0.00 C HETATM 2 O ACE A 1 7.064 12.358 -0.711 1.00 0.00 O HETATM 3 CH3 ACE A 1 9.462 12.428 -0.632 1.00 0.00 C HETATM 0 H1 ACE A 1 10.027 11.592 -0.219 1.00 0.00 H new HETATM 0 H2 ACE A 1 10.030 12.884 -1.443 1.00 0.00 H new HETATM 0 H3 ACE A 1 9.286 13.168 0.149 1.00 0.00 H new ATOM 7 N ILE A 2 8.202 10.987 -2.124 1.00 0.00 N ATOM 8 CA ILE A 2 7.004 10.381 -2.771 1.00 0.00 C ATOM 9 C ILE A 2 6.450 9.252 -1.847 1.00 0.00 C ATOM 10 O ILE A 2 7.117 8.233 -1.633 1.00 0.00 O ATOM 11 CB ILE A 2 7.279 9.891 -4.244 1.00 0.00 C ATOM 12 CG1 ILE A 2 7.982 10.922 -5.182 1.00 0.00 C ATOM 13 CG2 ILE A 2 6.005 9.346 -4.941 1.00 0.00 C ATOM 14 CD1 ILE A 2 7.264 12.265 -5.411 1.00 0.00 C ATOM 0 H ILE A 2 9.087 10.622 -2.477 1.00 0.00 H new ATOM 0 HA ILE A 2 6.240 11.150 -2.884 1.00 0.00 H new ATOM 0 HB ILE A 2 7.992 9.081 -4.092 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.970 11.132 -4.773 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.132 10.449 -6.152 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.253 9.023 -5.952 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.614 8.500 -4.375 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.251 10.132 -4.986 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.859 12.886 -6.080 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.286 12.083 -5.858 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.138 12.777 -4.457 1.00 0.00 H new ATOM 26 N TRP A 3 5.227 9.449 -1.317 1.00 0.00 N ATOM 27 CA TRP A 3 4.575 8.465 -0.418 1.00 0.00 C ATOM 28 C TRP A 3 3.032 8.562 -0.592 1.00 0.00 C ATOM 29 O TRP A 3 2.403 9.532 -0.157 1.00 0.00 O ATOM 30 CB TRP A 3 5.013 8.663 1.069 1.00 0.00 C ATOM 31 CG TRP A 3 5.650 7.414 1.681 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.028 7.132 1.689 1.00 0.00 C ATOM 33 CD2 TRP A 3 5.038 6.321 2.267 1.00 0.00 C ATOM 34 NE1 TRP A 3 7.304 5.899 2.308 1.00 0.00 N ATOM 35 CE2 TRP A 3 6.055 5.409 2.652 1.00 0.00 C ATOM 36 CE3 TRP A 3 3.672 6.002 2.475 1.00 0.00 C ATOM 37 CZ2 TRP A 3 5.713 4.184 3.269 1.00 0.00 C ATOM 38 CZ3 TRP A 3 3.358 4.785 3.082 1.00 0.00 C ATOM 39 CH2 TRP A 3 4.364 3.894 3.479 1.00 0.00 C ATOM 0 H TRP A 3 4.666 10.282 -1.494 1.00 0.00 H new ATOM 0 HA TRP A 3 4.896 7.460 -0.694 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.722 9.489 1.125 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.144 8.948 1.662 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.782 7.782 1.271 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.214 5.466 2.467 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.893 6.685 2.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 6.480 3.487 3.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.323 4.526 3.248 1.00 0.00 H new ATOM 0 HH2 TRP A 3 4.090 2.965 3.957 1.00 0.00 H new ATOM 50 N GLY A 4 2.440 7.541 -1.228 1.00 0.00 N ATOM 51 CA GLY A 4 0.979 7.471 -1.458 1.00 0.00 C ATOM 52 C GLY A 4 0.595 5.997 -1.643 1.00 0.00 C ATOM 53 O GLY A 4 0.637 5.490 -2.767 1.00 0.00 O ATOM 0 H GLY A 4 2.953 6.741 -1.598 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.440 7.902 -0.614 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.705 8.049 -2.340 1.00 0.00 H new ATOM 57 N ASP A 5 0.236 5.321 -0.535 1.00 0.00 N ATOM 58 CA ASP A 5 -0.122 3.874 -0.550 1.00 0.00 C ATOM 59 C ASP A 5 -1.387 3.574 0.306 1.00 0.00 C ATOM 60 O ASP A 5 -1.640 4.197 1.342 1.00 0.00 O ATOM 61 CB ASP A 5 1.089 3.035 -0.037 1.00 0.00 C ATOM 62 CG ASP A 5 2.257 2.920 -1.037 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.152 2.158 -2.002 1.00 0.00 O ATOM 0 H ASP A 5 0.184 5.749 0.390 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.358 3.596 -1.577 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.460 3.482 0.885 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.741 2.033 0.212 1.00 0.00 H new ATOM 68 N SER A 6 -2.165 2.577 -0.155 1.00 0.00 N ATOM 69 CA SER A 6 -3.394 2.096 0.513 1.00 0.00 C ATOM 70 C SER A 6 -3.378 0.548 0.359 1.00 0.00 C ATOM 71 O SER A 6 -3.668 0.015 -0.718 1.00 0.00 O ATOM 72 CB SER A 6 -4.657 2.767 -0.072 1.00 0.00 C ATOM 73 OG SER A 6 -5.816 2.354 0.645 1.00 0.00 O ATOM 0 H SER A 6 -1.956 2.073 -1.017 1.00 0.00 H new ATOM 0 HA SER A 6 -3.421 2.364 1.569 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.557 3.851 -0.021 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.761 2.506 -1.125 1.00 0.00 H new ATOM 0 HG SER A 6 -6.608 2.788 0.265 1.00 0.00 H new ATOM 79 N GLY A 7 -3.017 -0.158 1.446 1.00 0.00 N ATOM 80 CA GLY A 7 -2.910 -1.639 1.452 1.00 0.00 C ATOM 81 C GLY A 7 -1.437 -2.032 1.664 1.00 0.00 C ATOM 82 O GLY A 7 -1.033 -2.320 2.793 1.00 0.00 O ATOM 0 H GLY A 7 -2.791 0.273 2.342 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.530 -2.058 2.245 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.277 -2.047 0.510 1.00 0.00 H new ATOM 86 N LYS A 8 -0.642 -2.024 0.574 1.00 0.00 N ATOM 87 CA LYS A 8 0.808 -2.331 0.616 1.00 0.00 C ATOM 88 C LYS A 8 1.547 -1.009 0.999 1.00 0.00 C ATOM 89 O LYS A 8 1.889 -0.201 0.130 1.00 0.00 O ATOM 90 CB LYS A 8 1.224 -2.932 -0.755 1.00 0.00 C ATOM 91 CG LYS A 8 2.701 -3.376 -0.843 1.00 0.00 C ATOM 92 CD LYS A 8 3.071 -3.972 -2.216 1.00 0.00 C ATOM 93 CE LYS A 8 4.559 -4.356 -2.306 1.00 0.00 C ATOM 94 NZ LYS A 8 4.883 -4.911 -3.636 1.00 0.00 N ATOM 0 H LYS A 8 -0.985 -1.805 -0.361 1.00 0.00 H new ATOM 0 HA LYS A 8 1.074 -3.079 1.363 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.587 -3.791 -0.968 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.034 -2.193 -1.533 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.345 -2.520 -0.639 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.899 -4.115 -0.067 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.459 -4.854 -2.403 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.837 -3.250 -2.998 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.177 -3.479 -2.114 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.797 -5.089 -1.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.892 -5.162 -3.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.309 -5.761 -3.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.677 -4.201 -4.368 1.00 0.00 H new ATOM 108 N LEU A 9 1.793 -0.816 2.308 1.00 0.00 N ATOM 109 CA LEU A 9 2.433 0.414 2.849 1.00 0.00 C ATOM 110 C LEU A 9 3.987 0.334 2.860 1.00 0.00 C ATOM 111 O LEU A 9 4.617 0.120 3.902 1.00 0.00 O ATOM 112 CB LEU A 9 1.834 0.716 4.261 1.00 0.00 C ATOM 113 CG LEU A 9 0.300 0.951 4.390 1.00 0.00 C ATOM 114 CD1 LEU A 9 -0.099 1.109 5.869 1.00 0.00 C ATOM 115 CD2 LEU A 9 -0.204 2.160 3.582 1.00 0.00 C ATOM 0 H LEU A 9 1.557 -1.502 3.025 1.00 0.00 H new ATOM 0 HA LEU A 9 2.207 1.247 2.184 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.097 -0.115 4.916 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.337 1.601 4.651 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.178 0.067 3.967 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.174 1.272 5.940 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.168 0.205 6.416 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.427 1.962 6.299 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.280 2.265 3.718 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.295 3.064 3.930 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.016 2.008 2.525 1.00 0.00 H new ATOM 127 N ILE A 10 4.596 0.529 1.675 1.00 0.00 N ATOM 128 CA ILE A 10 6.075 0.516 1.498 1.00 0.00 C ATOM 129 C ILE A 10 6.461 1.274 0.186 1.00 0.00 C ATOM 130 O ILE A 10 6.812 0.651 -0.821 1.00 0.00 O ATOM 131 CB ILE A 10 6.739 -0.905 1.703 1.00 0.00 C ATOM 132 CG1 ILE A 10 8.293 -0.884 1.754 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.275 -2.011 0.720 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.887 -0.073 2.915 1.00 0.00 C ATOM 0 H ILE A 10 4.084 0.700 0.810 1.00 0.00 H new ATOM 0 HA ILE A 10 6.527 1.077 2.316 1.00 0.00 H new ATOM 0 HB ILE A 10 6.360 -1.173 2.689 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.654 -1.910 1.823 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.668 -0.477 0.815 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.792 -2.942 0.950 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.200 -2.159 0.820 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.506 -1.710 -0.302 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.975 -0.116 2.869 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.561 0.964 2.839 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.547 -0.491 3.862 1.00 0.00 H new HETATM 146 N DAB A 11 6.406 2.624 0.199 1.00 0.00 N HETATM 147 CA DAB A 11 6.796 3.465 -0.976 1.00 0.00 C HETATM 148 C DAB A 11 8.195 4.141 -0.730 1.00 0.00 C HETATM 149 O DAB A 11 8.341 5.359 -0.874 1.00 0.00 O HETATM 150 CB DAB A 11 5.674 4.489 -1.318 1.00 0.00 C HETATM 151 CG DAB A 11 4.355 3.905 -1.870 1.00 0.00 C HETATM 152 ND DAB A 11 3.328 3.700 -0.826 1.00 0.00 N HETATM 0 HG3 DAB A 11 3.960 4.575 -2.633 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.563 2.953 -2.358 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.532 3.940 0.144 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.445 5.058 -0.417 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.067 5.195 -2.049 1.00 0.00 H new HETATM 0 HA DAB A 11 6.908 2.827 -1.853 1.00 0.00 H new ATOM 160 N THR A 12 9.238 3.350 -0.376 1.00 0.00 N ATOM 161 CA THR A 12 10.612 3.850 -0.108 1.00 0.00 C ATOM 162 C THR A 12 11.598 2.643 -0.132 1.00 0.00 C ATOM 163 O THR A 12 11.342 1.596 0.477 1.00 0.00 O ATOM 164 CB THR A 12 10.734 4.714 1.192 1.00 0.00 C ATOM 165 OG1 THR A 12 12.041 5.274 1.266 1.00 0.00 O ATOM 166 CG2 THR A 12 10.445 4.014 2.535 1.00 0.00 C ATOM 0 H THR A 12 9.150 2.340 -0.267 1.00 0.00 H new ATOM 0 HA THR A 12 10.879 4.548 -0.901 1.00 0.00 H new ATOM 0 HB THR A 12 9.943 5.456 1.080 1.00 0.00 H new ATOM 0 HG1 THR A 12 12.119 5.817 2.078 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.566 4.727 3.350 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.424 3.633 2.535 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.141 3.186 2.671 1.00 0.00 H new ATOM 174 N THR A 13 12.744 2.811 -0.818 1.00 0.00 N ATOM 175 CA THR A 13 13.791 1.754 -0.927 1.00 0.00 C ATOM 176 C THR A 13 14.752 1.853 0.297 1.00 0.00 C ATOM 177 O THR A 13 15.661 2.691 0.321 1.00 0.00 O ATOM 178 CB THR A 13 14.554 1.822 -2.286 1.00 0.00 C ATOM 179 OG1 THR A 13 15.146 3.104 -2.487 1.00 0.00 O ATOM 180 CG2 THR A 13 13.698 1.486 -3.520 1.00 0.00 C ATOM 0 H THR A 13 12.978 3.672 -1.312 1.00 0.00 H new ATOM 0 HA THR A 13 13.308 0.777 -0.911 1.00 0.00 H new ATOM 0 HB THR A 13 15.318 1.050 -2.199 1.00 0.00 H new ATOM 0 HG1 THR A 13 15.523 3.426 -1.642 1.00 0.00 H new ATOM 0 HG21 THR A 13 14.311 1.559 -4.419 1.00 0.00 H new ATOM 0 HG22 THR A 13 13.308 0.472 -3.428 1.00 0.00 H new ATOM 0 HG23 THR A 13 12.868 2.189 -3.589 1.00 0.00 H new ATOM 188 N ALA A 14 14.524 0.998 1.311 1.00 0.00 N ATOM 189 CA ALA A 14 15.343 0.969 2.548 1.00 0.00 C ATOM 190 C ALA A 14 15.461 -0.481 3.063 1.00 0.00 C ATOM 191 O ALA A 14 16.523 -1.102 3.073 1.00 0.00 O ATOM 192 CB ALA A 14 14.761 1.931 3.606 1.00 0.00 C ATOM 193 OXT ALA A 14 14.265 -1.000 3.504 1.00 0.00 O ATOM 0 H ALA A 14 13.772 0.309 1.301 1.00 0.00 H new ATOM 0 HA ALA A 14 16.351 1.320 2.329 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.375 1.896 4.506 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.755 2.947 3.210 1.00 0.00 H new ATOM 0 HB3 ALA A 14 13.742 1.630 3.850 1.00 0.00 H new TER 200 ALA A 14