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= 0.366 (180deg=0.126) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.158 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.021 -0.517 -2.972 1.00 0.00 N ATOM 2 CA THR A 1 -7.826 0.250 -2.668 1.00 0.00 C ATOM 3 C THR A 1 -6.703 -0.677 -2.198 1.00 0.00 C ATOM 4 O THR A 1 -6.850 -1.898 -2.223 1.00 0.00 O ATOM 5 CB THR A 1 -8.199 1.320 -1.641 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.406 1.883 -2.148 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.216 2.493 -1.633 1.00 0.00 C ATOM 0 H1 THR A 1 -9.861 0.083 -2.842 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.980 -0.847 -3.957 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.079 -1.337 -2.334 1.00 0.00 H new ATOM 0 HA THR A 1 -7.442 0.751 -3.556 1.00 0.00 H new ATOM 0 HB THR A 1 -8.237 0.871 -0.648 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.719 2.586 -1.541 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.527 3.224 -0.886 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.217 2.129 -1.391 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.202 2.963 -2.616 1.00 0.00 H new ATOM 15 N TRP A 2 -5.605 -0.061 -1.783 1.00 0.00 N ATOM 16 CA TRP A 2 -4.458 -0.815 -1.308 1.00 0.00 C ATOM 17 C TRP A 2 -3.749 0.022 -0.242 1.00 0.00 C ATOM 18 O TRP A 2 -3.578 1.229 -0.408 1.00 0.00 O ATOM 19 CB TRP A 2 -3.541 -1.206 -2.470 1.00 0.00 C ATOM 20 CG TRP A 2 -3.730 -2.644 -2.955 1.00 0.00 C ATOM 21 CD1 TRP A 2 -4.666 -3.115 -3.792 1.00 0.00 C ATOM 22 CD2 TRP A 2 -2.923 -3.786 -2.600 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.521 -4.472 -3.999 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.427 -4.893 -3.252 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.803 -3.880 -1.755 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -2.876 -6.173 -3.127 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.264 -5.167 -1.641 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.759 -6.291 -2.291 1.00 0.00 C ATOM 0 H TRP A 2 -5.486 0.952 -1.766 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.774 -1.755 -0.857 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.718 -0.526 -3.303 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.504 -1.070 -2.163 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.436 -2.509 -4.247 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.109 -5.058 -4.591 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.391 -3.027 -1.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.290 -7.024 -3.647 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.402 -5.295 -1.003 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.284 -7.251 -2.152 1.00 0.00 H new ATOM 39 N LEU A 3 -3.356 -0.652 0.830 1.00 0.00 N ATOM 40 CA LEU A 3 -2.669 0.016 1.923 1.00 0.00 C ATOM 41 C LEU A 3 -1.164 0.017 1.648 1.00 0.00 C ATOM 42 O LEU A 3 -0.430 -0.865 2.084 1.00 0.00 O ATOM 43 CB LEU A 3 -3.050 -0.618 3.261 1.00 0.00 C ATOM 44 CG LEU A 3 -4.284 -0.035 3.953 1.00 0.00 C ATOM 45 CD1 LEU A 3 -5.399 -1.077 4.055 1.00 0.00 C ATOM 46 CD2 LEU A 3 -3.920 0.551 5.319 1.00 0.00 C ATOM 0 H LEU A 3 -3.500 -1.653 0.965 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.981 1.058 1.990 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.217 -1.683 3.101 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.201 -0.527 3.938 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.664 0.784 3.342 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.264 -0.637 4.551 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.682 -1.406 3.055 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.046 -1.932 4.632 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.814 0.959 5.790 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.502 -0.232 5.951 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.184 1.345 5.190 1.00 0.00 H new ATOM 115 N ARG A 7 7.796 0.416 1.617 1.00 0.00 N ATOM 116 CA ARG A 7 8.118 -0.639 0.670 1.00 0.00 C ATOM 117 C ARG A 7 7.153 -1.814 0.835 1.00 0.00 C ATOM 118 O ARG A 7 7.377 -2.889 0.281 1.00 0.00 O ATOM 119 CB ARG A 7 9.552 -1.136 0.865 1.00 0.00 C ATOM 120 CG ARG A 7 10.413 -0.822 -0.360 1.00 0.00 C ATOM 121 CD ARG A 7 11.641 -1.733 -0.416 1.00 0.00 C ATOM 122 NE ARG A 7 11.440 -2.792 -1.430 1.00 0.00 N ATOM 123 CZ ARG A 7 11.209 -2.556 -2.729 1.00 0.00 C ATOM 124 NH1 ARG A 7 11.148 -1.295 -3.179 1.00 0.00 N ATOM 125 NH2 ARG A 7 11.039 -3.579 -3.576 1.00 0.00 N ATOM 0 HA ARG A 7 8.022 -0.223 -0.333 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.986 -0.668 1.748 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.547 -2.211 1.044 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.821 -0.948 -1.267 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.730 0.220 -0.328 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.527 -1.148 -0.660 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.815 -2.182 0.562 1.00 0.00 H new ATOM 0 HE ARG A 7 11.480 -3.763 -1.121 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.277 -0.516 -2.533 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.972 -1.114 -4.167 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.085 -4.538 -3.233 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.863 -3.399 -4.564 1.00 0.00 H new ATOM 139 N TRP A 8 6.098 -1.569 1.598 1.00 0.00 N ATOM 140 CA TRP A 8 5.097 -2.593 1.843 1.00 0.00 C ATOM 141 C TRP A 8 3.812 -2.181 1.121 1.00 0.00 C ATOM 142 O TRP A 8 3.715 -1.087 0.573 1.00 0.00 O ATOM 143 CB TRP A 8 4.894 -2.815 3.343 1.00 0.00 C ATOM 144 CG TRP A 8 4.194 -4.130 3.689 1.00 0.00 C ATOM 145 CD1 TRP A 8 4.678 -5.375 3.587 1.00 0.00 C ATOM 146 CD2 TRP A 8 2.852 -4.281 4.200 1.00 0.00 C ATOM 147 NE1 TRP A 8 3.751 -6.314 3.993 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.606 -5.627 4.378 1.00 0.00 C ATOM 149 CE3 TRP A 8 1.880 -3.312 4.502 1.00 0.00 C ATOM 150 CZ2 TRP A 8 1.392 -6.126 4.863 1.00 0.00 C ATOM 151 CZ3 TRP A 8 0.671 -3.828 4.986 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.407 -5.179 5.171 1.00 0.00 C ATOM 0 H TRP A 8 5.915 -0.676 2.055 1.00 0.00 H new ATOM 0 HA TRP A 8 5.426 -3.555 1.449 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.865 -2.791 3.838 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.310 -1.988 3.746 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.669 -5.614 3.232 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.882 -7.325 4.008 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.051 -2.254 4.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.223 -7.185 4.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.111 -3.126 5.233 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.553 -5.498 5.550 1.00 0.00 H new ATOM 198 N ALA A 11 -3.786 -5.393 0.438 1.00 0.00 N ATOM 199 CA ALA A 11 -5.013 -5.059 -0.264 1.00 0.00 C ATOM 200 C ALA A 11 -6.156 -4.931 0.745 1.00 0.00 C ATOM 201 O ALA A 11 -6.170 -5.624 1.762 1.00 0.00 O ATOM 202 CB ALA A 11 -5.294 -6.118 -1.332 1.00 0.00 C ATOM 0 HA ALA A 11 -4.915 -4.100 -0.773 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.215 -5.868 -1.859 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.467 -6.148 -2.041 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.401 -7.094 -0.858 1.00 0.00 H new ATOM 208 N LYS A 12 -7.085 -4.040 0.430 1.00 0.00 N ATOM 209 CA LYS A 12 -8.228 -3.813 1.297 1.00 0.00 C ATOM 210 C LYS A 12 -9.326 -3.098 0.509 1.00 0.00 C ATOM 211 O LYS A 12 -9.344 -1.882 0.310 1.00 0.00 O ATOM 212 CB LYS A 12 -7.799 -3.073 2.566 1.00 0.00 C ATOM 213 CG LYS A 12 -8.479 -3.665 3.803 1.00 0.00 C ATOM 214 CD LYS A 12 -7.577 -4.699 4.481 1.00 0.00 C ATOM 215 CE LYS A 12 -6.996 -4.148 5.784 1.00 0.00 C ATOM 216 NZ LYS A 12 -5.576 -4.540 5.924 1.00 0.00 N ATOM 0 H LYS A 12 -7.069 -3.467 -0.414 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.645 -4.762 1.635 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.716 -3.133 2.678 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.052 -2.016 2.478 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.719 -2.868 4.507 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.422 -4.131 3.516 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.147 -5.605 4.687 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.767 -4.978 3.807 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.083 -3.062 5.797 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.569 -4.524 6.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.197 -4.158 6.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.501 -5.577 5.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.031 -4.161 5.124 1.00 0.00 H new