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 43:sc= 0.315 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -0:sc= 0.376 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.949 8.141 2.193 1.00 0.00 C HETATM 2 O ACE A 1 9.392 8.289 3.282 1.00 0.00 O HETATM 3 CH3 ACE A 1 11.447 7.868 2.122 1.00 0.00 C HETATM 0 H1 ACE A 1 11.619 6.910 1.631 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.935 8.660 1.554 1.00 0.00 H new HETATM 0 H3 ACE A 1 11.860 7.838 3.130 1.00 0.00 H new ATOM 7 N ILE A 2 9.308 8.178 1.015 1.00 0.00 N ATOM 8 CA ILE A 2 7.848 8.443 0.879 1.00 0.00 C ATOM 9 C ILE A 2 6.989 7.196 1.291 1.00 0.00 C ATOM 10 O ILE A 2 7.000 6.155 0.629 1.00 0.00 O ATOM 11 CB ILE A 2 7.484 9.099 -0.515 1.00 0.00 C ATOM 12 CG1 ILE A 2 8.048 8.466 -1.825 1.00 0.00 C ATOM 13 CG2 ILE A 2 7.860 10.605 -0.517 1.00 0.00 C ATOM 14 CD1 ILE A 2 7.431 7.128 -2.247 1.00 0.00 C ATOM 0 H ILE A 2 9.778 8.026 0.123 1.00 0.00 H new ATOM 0 HA ILE A 2 7.570 9.209 1.602 1.00 0.00 H new ATOM 0 HB ILE A 2 6.412 8.906 -0.566 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.910 9.179 -2.638 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.122 8.325 -1.703 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.604 11.043 -1.482 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.310 11.118 0.272 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.930 10.713 -0.342 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.901 6.786 -3.169 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.592 6.389 -1.462 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.361 7.256 -2.411 1.00 0.00 H new ATOM 26 N TRP A 3 6.270 7.303 2.426 1.00 0.00 N ATOM 27 CA TRP A 3 5.386 6.230 2.957 1.00 0.00 C ATOM 28 C TRP A 3 3.921 6.706 2.740 1.00 0.00 C ATOM 29 O TRP A 3 3.341 7.409 3.577 1.00 0.00 O ATOM 30 CB TRP A 3 5.716 5.957 4.457 1.00 0.00 C ATOM 31 CG TRP A 3 6.695 4.804 4.729 1.00 0.00 C ATOM 32 CD1 TRP A 3 8.069 4.760 4.400 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.450 3.636 5.436 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.683 3.586 4.870 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.666 2.911 5.522 1.00 0.00 C ATOM 36 CE3 TRP A 3 5.278 3.148 6.073 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.722 1.702 6.256 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.358 1.953 6.790 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.559 1.237 6.875 1.00 0.00 C ATOM 0 H TRP A 3 6.282 8.140 3.009 1.00 0.00 H new ATOM 0 HA TRP A 3 5.537 5.283 2.440 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.129 6.868 4.890 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.784 5.748 4.982 1.00 0.00 H new ATOM 0 HD1 TRP A 3 8.585 5.535 3.853 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.655 3.298 4.757 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.346 3.689 6.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.646 1.149 6.336 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.478 1.574 7.288 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.586 0.310 7.428 1.00 0.00 H new ATOM 50 N GLY A 4 3.340 6.315 1.596 1.00 0.00 N ATOM 51 CA GLY A 4 1.951 6.689 1.240 1.00 0.00 C ATOM 52 C GLY A 4 1.363 5.757 0.170 1.00 0.00 C ATOM 53 O GLY A 4 1.445 6.056 -1.024 1.00 0.00 O ATOM 0 H GLY A 4 3.807 5.738 0.896 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.326 6.657 2.133 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.934 7.716 0.876 1.00 0.00 H new ATOM 57 N ASP A 5 0.773 4.634 0.615 1.00 0.00 N ATOM 58 CA ASP A 5 0.151 3.623 -0.282 1.00 0.00 C ATOM 59 C ASP A 5 -1.052 2.976 0.464 1.00 0.00 C ATOM 60 O ASP A 5 -0.911 2.480 1.590 1.00 0.00 O ATOM 61 CB ASP A 5 1.170 2.526 -0.704 1.00 0.00 C ATOM 62 CG ASP A 5 2.142 2.911 -1.834 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.722 2.949 -2.994 1.00 0.00 O ATOM 0 H ASP A 5 0.710 4.394 1.604 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.186 4.119 -1.192 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.755 2.244 0.172 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.614 1.641 -1.015 1.00 0.00 H new ATOM 68 N SER A 6 -2.229 2.950 -0.195 1.00 0.00 N ATOM 69 CA SER A 6 -3.477 2.373 0.361 1.00 0.00 C ATOM 70 C SER A 6 -3.550 0.831 0.141 1.00 0.00 C ATOM 71 O SER A 6 -4.161 0.332 -0.810 1.00 0.00 O ATOM 72 CB SER A 6 -4.695 3.142 -0.210 1.00 0.00 C ATOM 73 OG SER A 6 -4.814 2.997 -1.625 1.00 0.00 O ATOM 0 H SER A 6 -2.344 3.331 -1.134 1.00 0.00 H new ATOM 0 HA SER A 6 -3.488 2.500 1.444 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.606 2.781 0.268 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.603 4.199 0.038 1.00 0.00 H new ATOM 0 HG SER A 6 -4.656 2.062 -1.872 1.00 0.00 H new ATOM 79 N GLY A 7 -2.903 0.101 1.058 1.00 0.00 N ATOM 80 CA GLY A 7 -2.827 -1.378 1.028 1.00 0.00 C ATOM 81 C GLY A 7 -1.427 -1.798 1.503 1.00 0.00 C ATOM 82 O GLY A 7 -1.211 -1.981 2.704 1.00 0.00 O ATOM 0 H GLY A 7 -2.412 0.516 1.850 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.592 -1.811 1.672 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.013 -1.748 0.020 1.00 0.00 H new ATOM 86 N LYS A 8 -0.481 -1.928 0.553 1.00 0.00 N ATOM 87 CA LYS A 8 0.924 -2.289 0.849 1.00 0.00 C ATOM 88 C LYS A 8 1.692 -0.968 1.167 1.00 0.00 C ATOM 89 O LYS A 8 2.185 -0.298 0.255 1.00 0.00 O ATOM 90 CB LYS A 8 1.510 -3.069 -0.361 1.00 0.00 C ATOM 91 CG LYS A 8 2.910 -3.676 -0.102 1.00 0.00 C ATOM 92 CD LYS A 8 3.689 -4.088 -1.369 1.00 0.00 C ATOM 93 CE LYS A 8 4.285 -2.894 -2.144 1.00 0.00 C ATOM 94 NZ LYS A 8 5.079 -3.352 -3.303 1.00 0.00 N ATOM 0 H LYS A 8 -0.666 -1.787 -0.440 1.00 0.00 H new ATOM 0 HA LYS A 8 1.013 -2.946 1.714 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.822 -3.871 -0.631 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.569 -2.398 -1.218 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.506 -2.951 0.453 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.797 -4.552 0.537 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.495 -4.765 -1.086 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.024 -4.643 -2.030 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.482 -2.241 -2.485 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.915 -2.303 -1.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.467 -2.528 -3.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.859 -3.955 -2.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.470 -3.895 -3.948 1.00 0.00 H new ATOM 108 N LEU A 9 1.797 -0.618 2.465 1.00 0.00 N ATOM 109 CA LEU A 9 2.466 0.629 2.930 1.00 0.00 C ATOM 110 C LEU A 9 4.024 0.558 2.996 1.00 0.00 C ATOM 111 O LEU A 9 4.634 0.549 4.067 1.00 0.00 O ATOM 112 CB LEU A 9 1.763 1.186 4.207 1.00 0.00 C ATOM 113 CG LEU A 9 1.831 0.421 5.566 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.388 1.349 6.716 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.986 -0.868 5.609 1.00 0.00 C ATOM 0 H LEU A 9 1.423 -1.186 3.225 1.00 0.00 H new ATOM 0 HA LEU A 9 2.326 1.377 2.150 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.166 2.183 4.383 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.708 1.307 3.962 1.00 0.00 H new ATOM 0 HG LEU A 9 2.872 0.118 5.681 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.438 0.807 7.661 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.048 2.216 6.759 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.364 1.681 6.542 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.089 -1.338 6.587 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.061 -0.623 5.433 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.332 -1.556 4.838 1.00 0.00 H new ATOM 127 N ILE A 10 4.659 0.520 1.811 1.00 0.00 N ATOM 128 CA ILE A 10 6.138 0.482 1.656 1.00 0.00 C ATOM 129 C ILE A 10 6.508 0.892 0.192 1.00 0.00 C ATOM 130 O ILE A 10 6.938 0.058 -0.611 1.00 0.00 O ATOM 131 CB ILE A 10 6.840 -0.821 2.211 1.00 0.00 C ATOM 132 CG1 ILE A 10 8.396 -0.802 2.149 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.332 -2.154 1.608 1.00 0.00 C ATOM 134 CD1 ILE A 10 9.060 0.360 2.900 1.00 0.00 C ATOM 0 H ILE A 10 4.162 0.515 0.921 1.00 0.00 H new ATOM 0 HA ILE A 10 6.573 1.227 2.322 1.00 0.00 H new ATOM 0 HB ILE A 10 6.536 -0.789 3.257 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.772 -1.740 2.556 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.703 -0.762 1.104 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.877 -2.986 2.054 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.267 -2.264 1.815 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.494 -2.151 0.530 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.143 0.287 2.799 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.719 1.306 2.480 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.790 0.313 3.955 1.00 0.00 H new HETATM 146 N DAB A 11 6.333 2.187 -0.154 1.00 0.00 N HETATM 147 CA DAB A 11 6.708 2.719 -1.504 1.00 0.00 C HETATM 148 C DAB A 11 8.240 3.052 -1.604 1.00 0.00 C HETATM 149 O DAB A 11 8.837 2.785 -2.650 1.00 0.00 O HETATM 150 CB DAB A 11 5.810 3.907 -1.971 1.00 0.00 C HETATM 151 CG DAB A 11 4.412 3.557 -2.528 1.00 0.00 C HETATM 152 ND DAB A 11 3.417 3.177 -1.503 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.032 4.414 -3.084 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.514 2.736 -3.238 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.680 3.162 -0.518 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.678 4.583 -1.126 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.352 4.459 -2.739 1.00 0.00 H new HETATM 0 HA DAB A 11 6.512 1.910 -2.208 1.00 0.00 H new ATOM 160 N THR A 12 8.869 3.651 -0.565 1.00 0.00 N ATOM 161 CA THR A 12 10.314 3.985 -0.528 1.00 0.00 C ATOM 162 C THR A 12 10.679 3.939 0.987 1.00 0.00 C ATOM 163 O THR A 12 10.061 4.625 1.811 1.00 0.00 O ATOM 164 CB THR A 12 10.648 5.348 -1.206 1.00 0.00 C ATOM 165 OG1 THR A 12 10.280 5.313 -2.580 1.00 0.00 O ATOM 166 CG2 THR A 12 12.135 5.741 -1.165 1.00 0.00 C ATOM 0 H THR A 12 8.378 3.921 0.287 1.00 0.00 H new ATOM 0 HA THR A 12 10.910 3.281 -1.109 1.00 0.00 H new ATOM 0 HB THR A 12 10.085 6.083 -0.631 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.902 4.435 -2.795 1.00 0.00 H new ATOM 0 HG21 THR A 12 12.271 6.702 -1.660 1.00 0.00 H new ATOM 0 HG22 THR A 12 12.463 5.817 -0.128 1.00 0.00 H new ATOM 0 HG23 THR A 12 12.726 4.982 -1.677 1.00 0.00 H new ATOM 174 N THR A 13 11.706 3.144 1.347 1.00 0.00 N ATOM 175 CA THR A 13 12.156 2.988 2.763 1.00 0.00 C ATOM 176 C THR A 13 12.784 4.291 3.356 1.00 0.00 C ATOM 177 O THR A 13 13.694 4.884 2.767 1.00 0.00 O ATOM 178 CB THR A 13 13.057 1.724 2.931 1.00 0.00 C ATOM 179 OG1 THR A 13 13.303 1.498 4.314 1.00 0.00 O ATOM 180 CG2 THR A 13 14.419 1.735 2.208 1.00 0.00 C ATOM 0 H THR A 13 12.248 2.594 0.680 1.00 0.00 H new ATOM 0 HA THR A 13 11.266 2.819 3.369 1.00 0.00 H new ATOM 0 HB THR A 13 12.480 0.932 2.454 1.00 0.00 H new ATOM 0 HG1 THR A 13 13.867 0.704 4.420 1.00 0.00 H new ATOM 0 HG21 THR A 13 14.944 0.801 2.407 1.00 0.00 H new ATOM 0 HG22 THR A 13 14.260 1.841 1.135 1.00 0.00 H new ATOM 0 HG23 THR A 13 15.017 2.571 2.571 1.00 0.00 H new ATOM 188 N ALA A 14 12.279 4.711 4.531 1.00 0.00 N ATOM 189 CA ALA A 14 12.752 5.927 5.233 1.00 0.00 C ATOM 190 C ALA A 14 13.861 5.574 6.250 1.00 0.00 C ATOM 191 O ALA A 14 13.690 4.856 7.236 1.00 0.00 O ATOM 192 CB ALA A 14 11.543 6.593 5.915 1.00 0.00 C ATOM 193 OXT ALA A 14 15.062 6.147 5.924 1.00 0.00 O ATOM 0 H ALA A 14 11.532 4.220 5.023 1.00 0.00 H new ATOM 0 HA ALA A 14 13.191 6.626 4.522 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.870 7.492 6.438 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.802 6.861 5.162 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.100 5.899 6.629 1.00 0.00 H new TER 200 ALA A 14