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+ 148:sc= 0.364 (180deg=0.155) 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 -9.159 -0.781 -3.120 1.00 0.00 N ATOM 2 CA THR A 1 -7.977 0.031 -2.890 1.00 0.00 C ATOM 3 C THR A 1 -6.832 -0.832 -2.355 1.00 0.00 C ATOM 4 O THR A 1 -6.953 -2.054 -2.284 1.00 0.00 O ATOM 5 CB THR A 1 -8.364 1.175 -1.951 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.589 1.666 -2.490 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.409 2.365 -2.053 1.00 0.00 C ATOM 0 H1 THR A 1 -10.011 -0.210 -2.950 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.161 -1.121 -4.103 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.153 -1.595 -2.472 1.00 0.00 H new ATOM 0 HA THR A 1 -7.609 0.464 -3.820 1.00 0.00 H new ATOM 0 HB THR A 1 -8.382 0.811 -0.924 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.913 2.410 -1.941 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.729 3.148 -1.366 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.400 2.045 -1.793 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.416 2.751 -3.072 1.00 0.00 H new ATOM 15 N TRP A 2 -5.747 -0.163 -1.995 1.00 0.00 N ATOM 16 CA TRP A 2 -4.582 -0.852 -1.469 1.00 0.00 C ATOM 17 C TRP A 2 -3.879 0.086 -0.487 1.00 0.00 C ATOM 18 O TRP A 2 -3.868 1.300 -0.684 1.00 0.00 O ATOM 19 CB TRP A 2 -3.668 -1.327 -2.602 1.00 0.00 C ATOM 20 CG TRP A 2 -3.932 -2.765 -3.054 1.00 0.00 C ATOM 21 CD1 TRP A 2 -4.970 -3.228 -3.765 1.00 0.00 C ATOM 22 CD2 TRP A 2 -3.099 -3.914 -2.797 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.866 -4.587 -3.983 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.692 -5.017 -3.375 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.883 -4.018 -2.098 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.142 -6.303 -3.315 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.347 -5.310 -2.045 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.932 -6.430 -2.623 1.00 0.00 C ATOM 0 H TRP A 2 -5.650 0.850 -2.057 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.877 -1.755 -0.935 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.789 -0.661 -3.456 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.631 -1.244 -2.277 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.784 -2.615 -4.122 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.529 -5.169 -4.496 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.401 -3.168 -1.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.625 -7.151 -3.778 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.414 -5.446 -1.518 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.455 -7.395 -2.539 1.00 0.00 H new ATOM 39 N LEU A 3 -3.308 -0.512 0.549 1.00 0.00 N ATOM 40 CA LEU A 3 -2.606 0.256 1.562 1.00 0.00 C ATOM 41 C LEU A 3 -1.351 0.876 0.945 1.00 0.00 C ATOM 42 O LEU A 3 -1.080 0.736 -0.244 1.00 0.00 O ATOM 43 CB LEU A 3 -2.323 -0.611 2.791 1.00 0.00 C ATOM 44 CG LEU A 3 -3.490 -0.797 3.762 1.00 0.00 C ATOM 45 CD1 LEU A 3 -4.029 -2.228 3.704 1.00 0.00 C ATOM 46 CD2 LEU A 3 -3.090 -0.393 5.183 1.00 0.00 C ATOM 0 H LEU A 3 -3.318 -1.519 0.708 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.228 1.078 1.917 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.999 -1.594 2.451 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.488 -0.171 3.337 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.299 -0.135 3.454 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.858 -2.333 4.404 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.377 -2.445 2.694 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.236 -2.926 3.973 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.937 -0.535 5.854 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.256 -1.011 5.516 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.791 0.655 5.193 1.00 0.00 H new ATOM 115 N ARG A 7 7.891 0.121 1.405 1.00 0.00 N ATOM 116 CA ARG A 7 7.957 -0.879 0.352 1.00 0.00 C ATOM 117 C ARG A 7 6.899 -1.962 0.580 1.00 0.00 C ATOM 118 O ARG A 7 6.933 -3.012 -0.060 1.00 0.00 O ATOM 119 CB ARG A 7 9.341 -1.531 0.297 1.00 0.00 C ATOM 120 CG ARG A 7 10.047 -1.208 -1.021 1.00 0.00 C ATOM 121 CD ARG A 7 11.171 -2.207 -1.299 1.00 0.00 C ATOM 122 NE ARG A 7 12.244 -1.557 -2.086 1.00 0.00 N ATOM 123 CZ ARG A 7 13.324 -2.196 -2.555 1.00 0.00 C ATOM 124 NH1 ARG A 7 13.483 -3.504 -2.320 1.00 0.00 N ATOM 125 NH2 ARG A 7 14.246 -1.524 -3.259 1.00 0.00 N ATOM 0 HA ARG A 7 7.767 -0.375 -0.596 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.946 -1.180 1.133 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.243 -2.611 0.406 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.326 -1.229 -1.839 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.455 -0.198 -0.981 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.575 -2.583 -0.359 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.779 -3.066 -1.844 1.00 0.00 H new ATOM 0 HE ARG A 7 12.155 -0.560 -2.283 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.782 -4.015 -1.784 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.305 -3.990 -2.677 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.125 -0.527 -3.437 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.069 -2.010 -3.616 1.00 0.00 H new ATOM 139 N TRP A 8 5.986 -1.666 1.494 1.00 0.00 N ATOM 140 CA TRP A 8 4.920 -2.602 1.814 1.00 0.00 C ATOM 141 C TRP A 8 3.698 -2.230 0.974 1.00 0.00 C ATOM 142 O TRP A 8 3.678 -1.206 0.298 1.00 0.00 O ATOM 143 CB TRP A 8 4.633 -2.611 3.317 1.00 0.00 C ATOM 144 CG TRP A 8 3.892 -3.859 3.801 1.00 0.00 C ATOM 145 CD1 TRP A 8 4.341 -5.121 3.843 1.00 0.00 C ATOM 146 CD2 TRP A 8 2.545 -3.914 4.315 1.00 0.00 C ATOM 147 NE1 TRP A 8 3.385 -5.981 4.343 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.258 -5.223 4.640 1.00 0.00 C ATOM 149 CE3 TRP A 8 1.598 -2.889 4.499 1.00 0.00 C ATOM 150 CZ2 TRP A 8 1.027 -5.631 5.168 1.00 0.00 C ATOM 151 CZ3 TRP A 8 0.374 -3.313 5.028 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.070 -4.627 5.360 1.00 0.00 C ATOM 0 H TRP A 8 5.962 -0.794 2.022 1.00 0.00 H new ATOM 0 HA TRP A 8 5.214 -3.622 1.568 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.576 -2.528 3.857 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.043 -1.730 3.569 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.327 -5.426 3.525 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.486 -6.988 4.471 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.800 -1.857 4.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.827 -6.663 5.414 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.389 -2.565 5.190 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.901 -4.873 5.765 1.00 0.00 H new ATOM 198 N ALA A 11 -3.825 -5.430 0.479 1.00 0.00 N ATOM 199 CA ALA A 11 -5.054 -5.103 -0.224 1.00 0.00 C ATOM 200 C ALA A 11 -6.184 -4.920 0.792 1.00 0.00 C ATOM 201 O ALA A 11 -6.202 -5.578 1.831 1.00 0.00 O ATOM 202 CB ALA A 11 -5.362 -6.196 -1.248 1.00 0.00 C ATOM 0 HA ALA A 11 -4.947 -4.166 -0.770 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.284 -5.951 -1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.542 -6.266 -1.963 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.480 -7.151 -0.736 1.00 0.00 H new ATOM 208 N LYS A 12 -7.098 -4.023 0.455 1.00 0.00 N ATOM 209 CA LYS A 12 -8.229 -3.744 1.325 1.00 0.00 C ATOM 210 C LYS A 12 -9.356 -3.115 0.503 1.00 0.00 C ATOM 211 O LYS A 12 -9.397 -1.922 0.200 1.00 0.00 O ATOM 212 CB LYS A 12 -7.791 -2.895 2.519 1.00 0.00 C ATOM 213 CG LYS A 12 -8.261 -3.518 3.836 1.00 0.00 C ATOM 214 CD LYS A 12 -9.776 -3.373 4.000 1.00 0.00 C ATOM 215 CE LYS A 12 -10.159 -3.257 5.476 1.00 0.00 C ATOM 216 NZ LYS A 12 -11.517 -3.799 5.703 1.00 0.00 N ATOM 0 H LYS A 12 -7.079 -3.480 -0.408 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.621 -4.669 1.749 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.705 -2.801 2.524 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.198 -1.888 2.423 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.988 -4.573 3.862 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.753 -3.037 4.672 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.121 -2.491 3.461 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.277 -4.234 3.557 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.438 -3.798 6.089 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.121 -2.213 5.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.761 -3.713 6.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.204 -3.265 5.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.542 -4.801 5.426 1.00 0.00 H new