USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 hydrogens (0 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 Single : A 1 THR N :NH3+ 153:sc= 0.394 (180deg=0.147) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.128 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.054 -0.436 -2.928 1.00 0.00 N ATOM 2 CA THR A 1 -7.889 0.341 -2.543 1.00 0.00 C ATOM 3 C THR A 1 -6.741 -0.585 -2.135 1.00 0.00 C ATOM 4 O THR A 1 -6.846 -1.803 -2.265 1.00 0.00 O ATOM 5 CB THR A 1 -8.312 1.309 -1.435 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.534 1.867 -1.910 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.373 2.511 -1.319 1.00 0.00 C ATOM 0 H1 THR A 1 -9.915 0.123 -2.761 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.990 -0.681 -3.937 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.092 -1.308 -2.362 1.00 0.00 H new ATOM 0 HA THR A 1 -7.510 0.927 -3.380 1.00 0.00 H new ATOM 0 HB THR A 1 -8.344 0.780 -0.483 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.880 2.505 -1.252 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.718 3.166 -0.519 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.364 2.164 -1.095 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.367 3.060 -2.260 1.00 0.00 H new ATOM 15 N TRP A 2 -5.671 0.030 -1.650 1.00 0.00 N ATOM 16 CA TRP A 2 -4.505 -0.724 -1.223 1.00 0.00 C ATOM 17 C TRP A 2 -3.816 0.064 -0.106 1.00 0.00 C ATOM 18 O TRP A 2 -3.728 1.289 -0.170 1.00 0.00 O ATOM 19 CB TRP A 2 -3.580 -1.019 -2.405 1.00 0.00 C ATOM 20 CG TRP A 2 -3.733 -2.431 -2.977 1.00 0.00 C ATOM 21 CD1 TRP A 2 -4.649 -2.872 -3.850 1.00 0.00 C ATOM 22 CD2 TRP A 2 -2.903 -3.573 -2.680 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.471 -4.211 -4.134 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.376 -4.651 -3.400 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.791 -3.693 -1.828 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -2.797 -5.924 -3.344 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.223 -4.972 -1.783 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.687 -6.067 -2.504 1.00 0.00 C ATOM 0 H TRP A 2 -5.588 1.041 -1.544 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.797 -1.699 -0.832 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.775 -0.294 -3.196 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.547 -0.876 -2.089 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.428 -2.258 -4.277 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.039 -4.774 -4.767 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.405 -2.864 -1.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.186 -6.752 -3.918 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.365 -5.118 -1.144 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.193 -7.023 -2.416 1.00 0.00 H new ATOM 39 N LEU A 3 -3.347 -0.672 0.891 1.00 0.00 N ATOM 40 CA LEU A 3 -2.668 -0.057 2.019 1.00 0.00 C ATOM 41 C LEU A 3 -1.158 -0.089 1.779 1.00 0.00 C ATOM 42 O LEU A 3 -0.429 -0.883 2.366 1.00 0.00 O ATOM 43 CB LEU A 3 -3.097 -0.722 3.329 1.00 0.00 C ATOM 44 CG LEU A 3 -4.524 -0.427 3.795 1.00 0.00 C ATOM 45 CD1 LEU A 3 -5.063 -1.564 4.666 1.00 0.00 C ATOM 46 CD2 LEU A 3 -4.600 0.926 4.505 1.00 0.00 C ATOM 0 H LEU A 3 -3.424 -1.688 0.941 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.954 0.991 2.111 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.988 -1.801 3.218 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.408 -0.411 4.114 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.165 -0.365 2.915 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.079 -1.329 4.984 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.068 -2.491 4.092 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.427 -1.683 5.543 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.625 1.111 4.826 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.943 0.918 5.375 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.286 1.714 3.821 1.00 0.00 H new ATOM 115 N ARG A 7 7.845 0.366 1.635 1.00 0.00 N ATOM 116 CA ARG A 7 8.178 -0.720 0.728 1.00 0.00 C ATOM 117 C ARG A 7 7.190 -1.876 0.897 1.00 0.00 C ATOM 118 O ARG A 7 7.412 -2.968 0.378 1.00 0.00 O ATOM 119 CB ARG A 7 9.598 -1.232 0.979 1.00 0.00 C ATOM 120 CG ARG A 7 10.499 -0.966 -0.229 1.00 0.00 C ATOM 121 CD ARG A 7 11.722 -1.885 -0.214 1.00 0.00 C ATOM 122 NE ARG A 7 11.636 -2.859 -1.327 1.00 0.00 N ATOM 123 CZ ARG A 7 11.945 -2.575 -2.600 1.00 0.00 C ATOM 124 NH1 ARG A 7 12.362 -1.345 -2.928 1.00 0.00 N ATOM 125 NH2 ARG A 7 11.837 -3.521 -3.542 1.00 0.00 N ATOM 0 HA ARG A 7 8.118 -0.332 -0.289 1.00 0.00 H new ATOM 0 HB2 ARG A 7 10.013 -0.745 1.861 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.571 -2.301 1.188 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.935 -1.120 -1.149 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.822 0.075 -0.224 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.633 -1.294 -0.307 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.780 -2.412 0.738 1.00 0.00 H new ATOM 0 HE ARG A 7 11.322 -3.805 -1.111 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.444 -0.626 -2.209 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.597 -1.128 -3.896 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.520 -4.457 -3.291 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.072 -3.305 -4.511 1.00 0.00 H new ATOM 139 N TRP A 8 6.120 -1.595 1.627 1.00 0.00 N ATOM 140 CA TRP A 8 5.097 -2.598 1.871 1.00 0.00 C ATOM 141 C TRP A 8 3.819 -2.153 1.156 1.00 0.00 C ATOM 142 O TRP A 8 3.756 -1.070 0.582 1.00 0.00 O ATOM 143 CB TRP A 8 4.896 -2.821 3.370 1.00 0.00 C ATOM 144 CG TRP A 8 4.118 -4.094 3.711 1.00 0.00 C ATOM 145 CD1 TRP A 8 4.515 -5.366 3.574 1.00 0.00 C ATOM 146 CD2 TRP A 8 2.783 -4.165 4.256 1.00 0.00 C ATOM 147 NE1 TRP A 8 3.538 -6.248 3.988 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.451 -5.495 4.415 1.00 0.00 C ATOM 149 CE3 TRP A 8 1.885 -3.139 4.601 1.00 0.00 C ATOM 150 CZ2 TRP A 8 1.219 -5.921 4.925 1.00 0.00 C ATOM 151 CZ3 TRP A 8 0.658 -3.582 5.109 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.309 -4.918 5.276 1.00 0.00 C ATOM 0 H TRP A 8 5.940 -0.688 2.057 1.00 0.00 H new ATOM 0 HA TRP A 8 5.401 -3.565 1.471 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.871 -2.863 3.855 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.369 -1.963 3.787 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.479 -5.664 3.188 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.602 -7.266 3.982 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.123 -2.092 4.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.983 -6.969 5.041 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.068 -2.834 5.391 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.660 -5.180 5.675 1.00 0.00 H new ATOM 198 N ALA A 11 -3.784 -5.352 0.425 1.00 0.00 N ATOM 199 CA ALA A 11 -5.004 -4.997 -0.279 1.00 0.00 C ATOM 200 C ALA A 11 -6.162 -4.930 0.718 1.00 0.00 C ATOM 201 O ALA A 11 -6.175 -5.657 1.709 1.00 0.00 O ATOM 202 CB ALA A 11 -5.258 -6.006 -1.401 1.00 0.00 C ATOM 0 HA ALA A 11 -4.909 -4.014 -0.740 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.173 -5.740 -1.929 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.420 -5.994 -2.098 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.362 -7.004 -0.976 1.00 0.00 H new ATOM 208 N LYS A 12 -7.107 -4.050 0.420 1.00 0.00 N ATOM 209 CA LYS A 12 -8.267 -3.878 1.277 1.00 0.00 C ATOM 210 C LYS A 12 -9.373 -3.166 0.497 1.00 0.00 C ATOM 211 O LYS A 12 -9.473 -1.941 0.414 1.00 0.00 O ATOM 212 CB LYS A 12 -7.874 -3.166 2.574 1.00 0.00 C ATOM 213 CG LYS A 12 -8.546 -3.819 3.783 1.00 0.00 C ATOM 214 CD LYS A 12 -7.527 -4.592 4.625 1.00 0.00 C ATOM 215 CE LYS A 12 -8.227 -5.438 5.690 1.00 0.00 C ATOM 216 NZ LYS A 12 -7.363 -5.587 6.883 1.00 0.00 N ATOM 0 H LYS A 12 -7.092 -3.448 -0.404 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.663 -4.847 1.579 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.791 -3.195 2.695 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.160 -2.116 2.518 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.024 -3.054 4.395 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.332 -4.495 3.446 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.929 -5.235 3.979 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.840 -3.894 5.103 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.170 -4.970 5.973 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.468 -6.420 5.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.853 -6.164 7.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.474 -6.053 6.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.155 -4.649 7.280 1.00 0.00 H new