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 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 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 35:sc= 0.282 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.505 -7.023 -8.444 1.00 0.00 C HETATM 2 O ACE A 1 0.928 -7.366 -7.410 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.827 -8.047 -9.527 1.00 0.00 C HETATM 0 H1 ACE A 1 1.333 -7.762 -10.456 1.00 0.00 H new HETATM 0 H2 ACE A 1 2.905 -8.083 -9.685 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.473 -9.030 -9.215 1.00 0.00 H new ATOM 7 N ILE A 2 1.886 -5.765 -8.711 1.00 0.00 N ATOM 8 CA ILE A 2 1.655 -4.630 -7.767 1.00 0.00 C ATOM 9 C ILE A 2 0.321 -3.943 -8.181 1.00 0.00 C ATOM 10 O ILE A 2 0.241 -3.318 -9.245 1.00 0.00 O ATOM 11 CB ILE A 2 2.879 -3.646 -7.671 1.00 0.00 C ATOM 12 CG1 ILE A 2 4.251 -4.317 -7.349 1.00 0.00 C ATOM 13 CG2 ILE A 2 2.631 -2.481 -6.678 1.00 0.00 C ATOM 14 CD1 ILE A 2 4.356 -5.102 -6.028 1.00 0.00 C ATOM 0 H ILE A 2 2.358 -5.494 -9.573 1.00 0.00 H new ATOM 0 HA ILE A 2 1.563 -5.004 -6.747 1.00 0.00 H new ATOM 0 HB ILE A 2 2.955 -3.254 -8.685 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.495 -4.996 -8.166 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.014 -3.539 -7.342 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.507 -1.833 -6.651 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.764 -1.905 -7.002 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.448 -2.885 -5.682 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.360 -5.515 -5.929 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.155 -4.434 -5.191 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.628 -5.913 -6.028 1.00 0.00 H new ATOM 26 N TRP A 3 -0.704 -4.058 -7.317 1.00 0.00 N ATOM 27 CA TRP A 3 -2.053 -3.478 -7.581 1.00 0.00 C ATOM 28 C TRP A 3 -2.485 -2.582 -6.379 1.00 0.00 C ATOM 29 O TRP A 3 -3.377 -2.942 -5.604 1.00 0.00 O ATOM 30 CB TRP A 3 -3.070 -4.622 -7.889 1.00 0.00 C ATOM 31 CG TRP A 3 -2.689 -5.646 -8.975 1.00 0.00 C ATOM 32 CD1 TRP A 3 -2.367 -5.354 -10.315 1.00 0.00 C ATOM 33 CD2 TRP A 3 -2.456 -7.003 -8.825 1.00 0.00 C ATOM 34 NE1 TRP A 3 -1.968 -6.503 -11.022 1.00 0.00 N ATOM 35 CE2 TRP A 3 -2.027 -7.514 -10.076 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.513 -7.849 -7.688 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -1.668 -8.878 -10.201 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -2.160 -9.190 -7.836 1.00 0.00 C ATOM 39 CH2 TRP A 3 -1.745 -9.698 -9.074 1.00 0.00 C ATOM 0 H TRP A 3 -0.633 -4.547 -6.425 1.00 0.00 H new ATOM 0 HA TRP A 3 -2.025 -2.836 -8.461 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.252 -5.167 -6.963 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.015 -4.162 -8.179 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.420 -4.366 -10.748 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.698 -6.575 -12.003 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -2.823 -7.463 -6.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.341 -9.276 -11.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.207 -9.848 -6.981 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.480 -10.742 -9.158 1.00 0.00 H new ATOM 50 N GLY A 4 -1.850 -1.401 -6.243 1.00 0.00 N ATOM 51 CA GLY A 4 -2.138 -0.449 -5.144 1.00 0.00 C ATOM 52 C GLY A 4 -0.901 -0.245 -4.250 1.00 0.00 C ATOM 53 O GLY A 4 -0.652 -1.052 -3.350 1.00 0.00 O ATOM 0 H GLY A 4 -1.127 -1.079 -6.886 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.452 0.508 -5.561 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.967 -0.822 -4.543 1.00 0.00 H new HETATM 57 N DAB A 5 -0.135 0.832 -4.505 1.00 0.00 N HETATM 58 CA DAB A 5 1.088 1.157 -3.724 1.00 0.00 C HETATM 59 C DAB A 5 1.262 2.698 -3.661 1.00 0.00 C HETATM 60 O DAB A 5 1.269 3.377 -4.694 1.00 0.00 O HETATM 61 CB DAB A 5 2.332 0.459 -4.349 1.00 0.00 C HETATM 62 CG DAB A 5 3.618 0.429 -3.482 1.00 0.00 C HETATM 63 ND DAB A 5 3.475 -0.306 -2.205 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.422 -0.025 -4.061 1.00 0.00 H new HETATM 0 HG2 DAB A 5 3.920 1.454 -3.266 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.060 -0.568 -4.592 1.00 0.00 H new HETATM 0 HB2 DAB A 5 2.566 0.958 -5.289 1.00 0.00 H new HETATM 0 HA DAB A 5 0.986 0.782 -2.706 1.00 0.00 H new HETATM 0 H DAB A 5 -0.704 1.582 -4.897 1.00 0.00 H new ATOM 71 N SER A 6 1.411 3.237 -2.437 1.00 0.00 N ATOM 72 CA SER A 6 1.594 4.699 -2.213 1.00 0.00 C ATOM 73 C SER A 6 2.724 4.930 -1.169 1.00 0.00 C ATOM 74 O SER A 6 2.460 5.204 0.006 1.00 0.00 O ATOM 75 CB SER A 6 0.245 5.347 -1.812 1.00 0.00 C ATOM 76 OG SER A 6 -0.692 5.296 -2.884 1.00 0.00 O ATOM 0 H SER A 6 1.409 2.686 -1.579 1.00 0.00 H new ATOM 0 HA SER A 6 1.910 5.189 -3.134 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.165 4.832 -0.943 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.410 6.384 -1.519 1.00 0.00 H new ATOM 0 HG SER A 6 -1.534 5.710 -2.602 1.00 0.00 H new ATOM 82 N GLY A 7 3.991 4.817 -1.612 1.00 0.00 N ATOM 83 CA GLY A 7 5.169 5.016 -0.739 1.00 0.00 C ATOM 84 C GLY A 7 6.026 3.748 -0.618 1.00 0.00 C ATOM 85 O GLY A 7 6.884 3.505 -1.472 1.00 0.00 O ATOM 0 H GLY A 7 4.228 4.587 -2.577 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.779 5.828 -1.135 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.836 5.323 0.253 1.00 0.00 H new ATOM 89 N LYS A 8 5.803 2.965 0.454 1.00 0.00 N ATOM 90 CA LYS A 8 6.578 1.712 0.711 1.00 0.00 C ATOM 91 C LYS A 8 5.835 0.717 1.655 1.00 0.00 C ATOM 92 O LYS A 8 5.494 -0.379 1.205 1.00 0.00 O ATOM 93 CB LYS A 8 8.038 2.031 1.186 1.00 0.00 C ATOM 94 CG LYS A 8 9.093 0.904 1.047 1.00 0.00 C ATOM 95 CD LYS A 8 9.070 -0.182 2.148 1.00 0.00 C ATOM 96 CE LYS A 8 10.187 -1.241 2.042 1.00 0.00 C ATOM 97 NZ LYS A 8 11.521 -0.708 2.397 1.00 0.00 N ATOM 0 H LYS A 8 5.097 3.168 1.161 1.00 0.00 H new ATOM 0 HA LYS A 8 6.660 1.190 -0.242 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.393 2.896 0.627 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.995 2.325 2.235 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.952 0.418 0.081 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.083 1.359 1.033 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.143 0.306 3.120 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.105 -0.689 2.118 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.950 -2.079 2.698 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.216 -1.631 1.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.231 -1.462 2.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.764 0.074 1.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.506 -0.360 3.377 1.00 0.00 H new ATOM 111 N LEU A 9 5.602 1.061 2.946 1.00 0.00 N ATOM 112 CA LEU A 9 4.943 0.156 3.932 1.00 0.00 C ATOM 113 C LEU A 9 3.458 -0.226 3.636 1.00 0.00 C ATOM 114 O LEU A 9 3.122 -1.400 3.821 1.00 0.00 O ATOM 115 CB LEU A 9 5.240 0.712 5.366 1.00 0.00 C ATOM 116 CG LEU A 9 4.847 -0.101 6.635 1.00 0.00 C ATOM 117 CD1 LEU A 9 3.351 -0.026 6.997 1.00 0.00 C ATOM 118 CD2 LEU A 9 5.347 -1.558 6.621 1.00 0.00 C ATOM 0 H LEU A 9 5.862 1.967 3.335 1.00 0.00 H new ATOM 0 HA LEU A 9 5.385 -0.836 3.842 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.313 0.894 5.423 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.747 1.681 5.442 1.00 0.00 H new ATOM 0 HG LEU A 9 5.383 0.409 7.436 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.163 -0.619 7.892 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.074 1.011 7.184 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.757 -0.417 6.171 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.034 -2.059 7.537 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.926 -2.079 5.761 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.435 -1.569 6.555 1.00 0.00 H new ATOM 130 N ILE A 10 2.581 0.699 3.182 1.00 0.00 N ATOM 131 CA ILE A 10 1.149 0.372 2.880 1.00 0.00 C ATOM 132 C ILE A 10 0.972 -0.036 1.379 1.00 0.00 C ATOM 133 O ILE A 10 0.359 0.664 0.568 1.00 0.00 O ATOM 134 CB ILE A 10 0.157 1.464 3.428 1.00 0.00 C ATOM 135 CG1 ILE A 10 0.478 2.964 3.150 1.00 0.00 C ATOM 136 CG2 ILE A 10 -0.061 1.291 4.953 1.00 0.00 C ATOM 137 CD1 ILE A 10 0.384 3.426 1.693 1.00 0.00 C ATOM 0 H ILE A 10 2.828 1.674 3.014 1.00 0.00 H new ATOM 0 HA ILE A 10 0.860 -0.518 3.439 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.738 1.262 2.840 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.201 3.574 3.745 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.487 3.169 3.508 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.750 2.056 5.311 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.480 0.304 5.151 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.893 1.391 5.471 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.630 4.486 1.631 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.085 2.855 1.084 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.630 3.266 1.325 1.00 0.00 H new ATOM 149 N ASP A 11 1.494 -1.230 1.041 1.00 0.00 N ATOM 150 CA ASP A 11 1.442 -1.799 -0.332 1.00 0.00 C ATOM 151 C ASP A 11 0.396 -2.952 -0.413 1.00 0.00 C ATOM 152 O ASP A 11 0.746 -4.131 -0.536 1.00 0.00 O ATOM 153 CB ASP A 11 2.901 -2.182 -0.769 1.00 0.00 C ATOM 154 CG ASP A 11 3.305 -1.637 -2.148 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.421 -2.392 -3.115 1.00 0.00 O ATOM 0 H ASP A 11 1.968 -1.835 1.712 1.00 0.00 H new ATOM 0 HA ASP A 11 1.085 -1.066 -1.055 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.602 -1.809 -0.023 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.993 -3.268 -0.778 1.00 0.00 H new ATOM 160 N THR A 12 -0.908 -2.593 -0.357 1.00 0.00 N ATOM 161 CA THR A 12 -2.026 -3.584 -0.433 1.00 0.00 C ATOM 162 C THR A 12 -2.255 -3.950 -1.931 1.00 0.00 C ATOM 163 O THR A 12 -2.827 -3.163 -2.693 1.00 0.00 O ATOM 164 CB THR A 12 -3.333 -3.084 0.265 1.00 0.00 C ATOM 165 OG1 THR A 12 -3.045 -2.563 1.559 1.00 0.00 O ATOM 166 CG2 THR A 12 -4.383 -4.194 0.460 1.00 0.00 C ATOM 0 H THR A 12 -1.220 -1.627 -0.260 1.00 0.00 H new ATOM 0 HA THR A 12 -1.744 -4.479 0.122 1.00 0.00 H new ATOM 0 HB THR A 12 -3.736 -2.321 -0.401 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.875 -2.254 1.979 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.264 -3.779 0.949 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.665 -4.602 -0.510 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.964 -4.987 1.079 1.00 0.00 H new ATOM 174 N THR A 13 -1.807 -5.155 -2.330 1.00 0.00 N ATOM 175 CA THR A 13 -1.924 -5.642 -3.734 1.00 0.00 C ATOM 176 C THR A 13 -3.264 -6.414 -3.929 1.00 0.00 C ATOM 177 O THR A 13 -3.365 -7.611 -3.642 1.00 0.00 O ATOM 178 CB THR A 13 -0.664 -6.457 -4.166 1.00 0.00 C ATOM 179 OG1 THR A 13 -0.495 -7.624 -3.366 1.00 0.00 O ATOM 180 CG2 THR A 13 0.657 -5.665 -4.123 1.00 0.00 C ATOM 0 H THR A 13 -1.356 -5.820 -1.701 1.00 0.00 H new ATOM 0 HA THR A 13 -1.956 -4.784 -4.405 1.00 0.00 H new ATOM 0 HB THR A 13 -0.867 -6.717 -5.205 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.373 -7.985 -3.125 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.478 -6.309 -4.438 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.590 -4.808 -4.794 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.839 -5.317 -3.106 1.00 0.00 H new ATOM 188 N ALA A 14 -4.294 -5.706 -4.428 1.00 0.00 N ATOM 189 CA ALA A 14 -5.637 -6.284 -4.672 1.00 0.00 C ATOM 190 C ALA A 14 -5.704 -6.953 -6.065 1.00 0.00 C ATOM 191 O ALA A 14 -5.942 -6.351 -7.113 1.00 0.00 O ATOM 192 CB ALA A 14 -6.680 -5.162 -4.502 1.00 0.00 C ATOM 193 OXT ALA A 14 -5.440 -8.298 -6.000 1.00 0.00 O ATOM 0 H ALA A 14 -4.223 -4.719 -4.674 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.851 -7.073 -3.951 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.678 -5.564 -4.677 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.622 -4.762 -3.490 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.478 -4.366 -5.219 1.00 0.00 H new TER 200 ALA A 14