USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (9 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 BCX H : A 5 BCX 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 32:sc= 0.363 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -9.215 0.938 7.251 1.00 0.00 C HETATM 2 O ACE A 1 -8.939 -0.151 7.759 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.578 2.131 8.129 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.868 2.940 7.955 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.584 2.471 7.883 1.00 0.00 H new HETATM 0 H3 ACE A 1 -9.542 1.836 9.178 1.00 0.00 H new ATOM 7 N ILE A 2 -9.220 1.175 5.932 1.00 0.00 N ATOM 8 CA ILE A 2 -8.887 0.140 4.908 1.00 0.00 C ATOM 9 C ILE A 2 -7.564 0.588 4.228 1.00 0.00 C ATOM 10 O ILE A 2 -7.535 1.426 3.322 1.00 0.00 O ATOM 11 CB ILE A 2 -10.104 -0.165 3.977 1.00 0.00 C ATOM 12 CG1 ILE A 2 -9.984 -1.476 3.144 1.00 0.00 C ATOM 13 CG2 ILE A 2 -10.649 1.011 3.127 1.00 0.00 C ATOM 14 CD1 ILE A 2 -8.972 -1.509 1.984 1.00 0.00 C ATOM 0 H ILE A 2 -9.453 2.084 5.532 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.699 -0.842 5.343 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.878 -0.338 4.725 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.731 -2.285 3.830 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.968 -1.702 2.734 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -11.491 0.666 2.527 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -10.978 1.815 3.786 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -9.862 1.380 2.470 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -9.004 -2.486 1.501 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.225 -0.736 1.258 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -7.969 -1.329 2.371 1.00 0.00 H new ATOM 26 N TRP A 3 -6.472 -0.016 4.711 1.00 0.00 N ATOM 27 CA TRP A 3 -5.098 0.269 4.251 1.00 0.00 C ATOM 28 C TRP A 3 -4.613 -0.817 3.252 1.00 0.00 C ATOM 29 O TRP A 3 -4.324 -1.955 3.641 1.00 0.00 O ATOM 30 CB TRP A 3 -4.151 0.386 5.481 1.00 0.00 C ATOM 31 CG TRP A 3 -4.300 1.674 6.311 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.392 2.007 7.148 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.423 2.743 6.406 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.216 3.261 7.762 1.00 0.00 N ATOM 35 CE2 TRP A 3 -3.989 3.699 7.290 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.164 2.989 5.798 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -3.299 4.902 7.572 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.501 4.181 6.093 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.059 5.123 6.966 1.00 0.00 C ATOM 0 H TRP A 3 -6.513 -0.726 5.442 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.087 1.220 3.718 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.325 -0.469 6.134 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.121 0.316 5.132 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.255 1.375 7.297 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.847 3.738 8.406 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.728 2.269 5.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.722 5.635 8.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.541 4.380 5.640 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.522 6.036 7.175 1.00 0.00 H new ATOM 50 N GLY A 4 -4.529 -0.446 1.963 1.00 0.00 N ATOM 51 CA GLY A 4 -4.048 -1.353 0.892 1.00 0.00 C ATOM 52 C GLY A 4 -2.558 -1.078 0.622 1.00 0.00 C ATOM 53 O GLY A 4 -2.225 -0.317 -0.290 1.00 0.00 O ATOM 0 H GLY A 4 -4.789 0.482 1.630 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.190 -2.392 1.189 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.628 -1.200 -0.018 1.00 0.00 H new HETATM 57 N BCX A 5 -1.686 -1.712 1.426 1.00 0.00 N HETATM 58 CC BCX A 5 0.484 -2.722 0.680 1.00 0.00 C HETATM 59 CA BCX A 5 -0.221 -1.526 1.332 1.00 0.00 C HETATM 60 C BCX A 5 1.947 -2.421 0.265 1.00 0.00 C HETATM 61 O BCX A 5 2.246 -1.405 -0.366 1.00 0.00 O HETATM 62 CB BCX A 5 0.318 -1.202 2.746 1.00 0.00 C HETATM 63 SG BCX A 5 -0.576 0.162 3.516 1.00 0.00 S HETATM 0 HC2 BCX A 5 -0.080 -3.031 -0.200 1.00 0.00 H new HETATM 0 HC1 BCX A 5 0.476 -3.562 1.375 1.00 0.00 H new HETATM 0 HBA BCX A 5 0.239 -2.088 3.376 1.00 0.00 H new HETATM 0 HB BCX A 5 1.377 -0.951 2.681 1.00 0.00 H new HETATM 0 HA BCX A 5 -0.002 -0.689 0.668 1.00 0.00 H new HETATM 0 H2 BCX A 5 -2.155 -1.618 2.327 1.00 0.00 H new ATOM 70 N SER A 6 2.804 -3.413 0.494 1.00 0.00 N ATOM 71 CA SER A 6 4.029 -3.616 -0.336 1.00 0.00 C ATOM 72 C SER A 6 3.614 -4.303 -1.671 1.00 0.00 C ATOM 73 O SER A 6 3.588 -5.532 -1.792 1.00 0.00 O ATOM 74 CB SER A 6 5.081 -4.385 0.494 1.00 0.00 C ATOM 75 OG SER A 6 6.292 -4.524 -0.243 1.00 0.00 O ATOM 0 H SER A 6 2.689 -4.097 1.242 1.00 0.00 H new ATOM 0 HA SER A 6 4.505 -2.675 -0.613 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.275 -3.856 1.427 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.695 -5.369 0.760 1.00 0.00 H new ATOM 0 HG SER A 6 6.949 -5.012 0.296 1.00 0.00 H new ATOM 81 N GLY A 7 3.277 -3.454 -2.655 1.00 0.00 N ATOM 82 CA GLY A 7 2.780 -3.897 -3.980 1.00 0.00 C ATOM 83 C GLY A 7 1.644 -2.969 -4.475 1.00 0.00 C ATOM 84 O GLY A 7 1.712 -2.468 -5.599 1.00 0.00 O ATOM 0 H GLY A 7 3.339 -2.440 -2.561 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.598 -3.895 -4.700 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.416 -4.922 -3.914 1.00 0.00 H new ATOM 88 N LYS A 8 0.599 -2.762 -3.642 1.00 0.00 N ATOM 89 CA LYS A 8 -0.548 -1.870 -3.956 1.00 0.00 C ATOM 90 C LYS A 8 -0.123 -0.368 -3.874 1.00 0.00 C ATOM 91 O LYS A 8 -0.171 0.319 -4.898 1.00 0.00 O ATOM 92 CB LYS A 8 -1.754 -2.210 -3.028 1.00 0.00 C ATOM 93 CG LYS A 8 -2.442 -3.568 -3.295 1.00 0.00 C ATOM 94 CD LYS A 8 -3.603 -3.841 -2.313 1.00 0.00 C ATOM 95 CE LYS A 8 -4.302 -5.202 -2.497 1.00 0.00 C ATOM 96 NZ LYS A 8 -5.116 -5.271 -3.727 1.00 0.00 N ATOM 0 H LYS A 8 0.524 -3.209 -2.728 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.871 -2.041 -4.983 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.409 -2.195 -1.994 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.499 -1.420 -3.127 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.822 -3.586 -4.317 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.706 -4.368 -3.215 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.220 -3.781 -1.294 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.345 -3.050 -2.422 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.550 -5.990 -2.521 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.940 -5.396 -1.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.561 -6.208 -3.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.854 -4.539 -3.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.507 -5.114 -4.555 1.00 0.00 H new ATOM 109 N LEU A 9 0.305 0.134 -2.692 1.00 0.00 N ATOM 110 CA LEU A 9 0.727 1.542 -2.499 1.00 0.00 C ATOM 111 C LEU A 9 1.618 1.527 -1.229 1.00 0.00 C ATOM 112 O LEU A 9 1.099 1.344 -0.123 1.00 0.00 O ATOM 113 CB LEU A 9 -0.555 2.403 -2.331 1.00 0.00 C ATOM 114 CG LEU A 9 -0.416 3.951 -2.390 1.00 0.00 C ATOM 115 CD1 LEU A 9 -1.804 4.601 -2.561 1.00 0.00 C ATOM 116 CD2 LEU A 9 0.282 4.572 -1.162 1.00 0.00 C ATOM 0 H LEU A 9 0.368 -0.427 -1.843 1.00 0.00 H new ATOM 0 HA LEU A 9 1.287 1.966 -3.332 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.261 2.103 -3.105 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.005 2.146 -1.372 1.00 0.00 H new ATOM 0 HG LEU A 9 0.223 4.155 -3.250 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.696 5.685 -2.601 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.260 4.247 -3.486 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.439 4.331 -1.717 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.338 5.654 -1.284 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.287 4.337 -0.263 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.289 4.165 -1.071 1.00 0.00 H new ATOM 128 N ILE A 10 2.945 1.739 -1.368 1.00 0.00 N ATOM 129 CA ILE A 10 3.901 1.736 -0.213 1.00 0.00 C ATOM 130 C ILE A 10 3.503 2.752 0.914 1.00 0.00 C ATOM 131 O ILE A 10 3.462 3.967 0.703 1.00 0.00 O ATOM 132 CB ILE A 10 5.410 1.830 -0.656 1.00 0.00 C ATOM 133 CG1 ILE A 10 5.805 2.829 -1.789 1.00 0.00 C ATOM 134 CG2 ILE A 10 5.950 0.431 -1.049 1.00 0.00 C ATOM 135 CD1 ILE A 10 5.529 4.317 -1.536 1.00 0.00 C ATOM 0 H ILE A 10 3.391 1.916 -2.268 1.00 0.00 H new ATOM 0 HA ILE A 10 3.809 0.753 0.249 1.00 0.00 H new ATOM 0 HB ILE A 10 5.869 2.245 0.242 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.870 2.711 -1.987 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.277 2.537 -2.697 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.994 0.516 -1.352 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.874 -0.242 -0.195 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.363 0.034 -1.877 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.850 4.899 -2.400 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.462 4.467 -1.374 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.079 4.644 -0.654 1.00 0.00 H new ATOM 147 N CYS A 11 3.178 2.216 2.108 1.00 0.00 N ATOM 148 CA CYS A 11 2.732 3.023 3.269 1.00 0.00 C ATOM 149 C CYS A 11 3.920 3.483 4.157 1.00 0.00 C ATOM 150 O CYS A 11 4.232 2.881 5.190 1.00 0.00 O ATOM 151 CB CYS A 11 1.667 2.213 4.032 1.00 0.00 C ATOM 152 SG CYS A 11 0.262 1.878 2.949 1.00 0.00 S ATOM 0 H CYS A 11 3.216 1.214 2.297 1.00 0.00 H new ATOM 0 HA CYS A 11 2.281 3.955 2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.095 1.276 4.388 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.337 2.766 4.911 1.00 0.00 H new ATOM 157 N THR A 12 4.566 4.585 3.737 1.00 0.00 N ATOM 158 CA THR A 12 5.728 5.178 4.449 1.00 0.00 C ATOM 159 C THR A 12 5.226 6.114 5.585 1.00 0.00 C ATOM 160 O THR A 12 4.683 7.192 5.318 1.00 0.00 O ATOM 161 CB THR A 12 6.700 5.916 3.479 1.00 0.00 C ATOM 162 OG1 THR A 12 6.036 6.971 2.787 1.00 0.00 O ATOM 163 CG2 THR A 12 7.387 5.010 2.440 1.00 0.00 C ATOM 0 H THR A 12 4.302 5.095 2.894 1.00 0.00 H new ATOM 0 HA THR A 12 6.305 4.367 4.894 1.00 0.00 H new ATOM 0 HB THR A 12 7.481 6.306 4.132 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.334 7.346 3.359 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.043 5.611 1.810 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.974 4.248 2.953 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.631 4.529 1.820 1.00 0.00 H new ATOM 171 N THR A 13 5.392 5.674 6.845 1.00 0.00 N ATOM 172 CA THR A 13 4.968 6.451 8.038 1.00 0.00 C ATOM 173 C THR A 13 6.079 6.236 9.106 1.00 0.00 C ATOM 174 O THR A 13 6.318 5.130 9.602 1.00 0.00 O ATOM 175 CB THR A 13 3.575 6.032 8.586 1.00 0.00 C ATOM 176 OG1 THR A 13 2.619 5.898 7.538 1.00 0.00 O ATOM 177 CG2 THR A 13 2.977 7.003 9.620 1.00 0.00 C ATOM 0 H THR A 13 5.820 4.776 7.071 1.00 0.00 H new ATOM 0 HA THR A 13 4.851 7.502 7.772 1.00 0.00 H new ATOM 0 HB THR A 13 3.768 5.079 9.078 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.755 5.632 7.916 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.006 6.633 9.948 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.645 7.078 10.478 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.856 7.987 9.167 1.00 0.00 H new ATOM 185 N ALA A 14 6.727 7.349 9.438 1.00 0.00 N ATOM 186 CA ALA A 14 7.825 7.403 10.432 1.00 0.00 C ATOM 187 C ALA A 14 7.271 7.702 11.844 1.00 0.00 C ATOM 188 O ALA A 14 6.733 8.762 12.166 1.00 0.00 O ATOM 189 CB ALA A 14 8.846 8.465 9.986 1.00 0.00 C ATOM 190 OXT ALA A 14 7.439 6.643 12.699 1.00 0.00 O ATOM 0 H ALA A 14 6.511 8.257 9.026 1.00 0.00 H new ATOM 0 HA ALA A 14 8.323 6.435 10.486 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.659 8.514 10.710 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.246 8.197 9.008 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.356 9.437 9.924 1.00 0.00 H new TER 197 ALA A 14