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+ 152:sc= 0.383 (180deg=0.122) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.141 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.990 -0.504 -2.991 1.00 0.00 N ATOM 2 CA THR A 1 -7.809 0.253 -2.612 1.00 0.00 C ATOM 3 C THR A 1 -6.703 -0.688 -2.130 1.00 0.00 C ATOM 4 O THR A 1 -6.846 -1.908 -2.203 1.00 0.00 O ATOM 5 CB THR A 1 -8.226 1.287 -1.564 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.416 1.862 -2.100 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.250 2.461 -1.479 1.00 0.00 C ATOM 0 H1 THR A 1 -9.837 0.085 -2.858 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.917 -0.785 -3.990 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.063 -1.355 -2.397 1.00 0.00 H new ATOM 0 HA THR A 1 -7.390 0.785 -3.466 1.00 0.00 H new ATOM 0 HB THR A 1 -8.300 0.806 -0.588 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.757 2.543 -1.483 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.593 3.165 -0.721 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.260 2.092 -1.211 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.201 2.964 -2.445 1.00 0.00 H new ATOM 15 N TRP A 2 -5.627 -0.086 -1.648 1.00 0.00 N ATOM 16 CA TRP A 2 -4.497 -0.855 -1.153 1.00 0.00 C ATOM 17 C TRP A 2 -3.808 -0.035 -0.060 1.00 0.00 C ATOM 18 O TRP A 2 -3.711 1.187 -0.165 1.00 0.00 O ATOM 19 CB TRP A 2 -3.555 -1.240 -2.295 1.00 0.00 C ATOM 20 CG TRP A 2 -3.786 -2.650 -2.845 1.00 0.00 C ATOM 21 CD1 TRP A 2 -4.782 -3.074 -3.635 1.00 0.00 C ATOM 22 CD2 TRP A 2 -2.960 -3.810 -2.612 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.659 -4.416 -3.927 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.516 -4.878 -3.285 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.782 -3.952 -1.857 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -2.963 -6.165 -3.271 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.241 -5.243 -1.853 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.790 -6.330 -2.525 1.00 0.00 C ATOM 0 H TRP A 2 -5.513 0.926 -1.589 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.832 -1.798 -0.721 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.671 -0.521 -3.106 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.526 -1.162 -1.945 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.581 -2.444 -3.997 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.291 -4.968 -4.507 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.330 -3.130 -1.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.417 -6.986 -3.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.335 -5.406 -1.289 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.313 -7.298 -2.471 1.00 0.00 H new ATOM 39 N LEU A 3 -3.350 -0.739 0.964 1.00 0.00 N ATOM 40 CA LEU A 3 -2.673 -0.092 2.074 1.00 0.00 C ATOM 41 C LEU A 3 -1.179 0.023 1.759 1.00 0.00 C ATOM 42 O LEU A 3 -0.382 -0.847 2.094 1.00 0.00 O ATOM 43 CB LEU A 3 -2.970 -0.826 3.384 1.00 0.00 C ATOM 44 CG LEU A 3 -3.974 -0.148 4.319 1.00 0.00 C ATOM 45 CD1 LEU A 3 -4.619 -1.167 5.261 1.00 0.00 C ATOM 46 CD2 LEU A 3 -3.322 1.006 5.081 1.00 0.00 C ATOM 0 H LEU A 3 -3.435 -1.752 1.048 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.049 0.922 2.210 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.343 -1.822 3.143 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.032 -0.958 3.924 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.772 0.279 3.712 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.328 -0.660 5.915 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.142 -1.923 4.676 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.847 -1.645 5.864 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.058 1.470 5.738 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.492 0.626 5.677 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.951 1.746 4.372 1.00 0.00 H new ATOM 115 N ARG A 7 7.846 0.302 1.536 1.00 0.00 N ATOM 116 CA ARG A 7 8.103 -0.785 0.607 1.00 0.00 C ATOM 117 C ARG A 7 7.092 -1.914 0.817 1.00 0.00 C ATOM 118 O ARG A 7 7.268 -3.015 0.296 1.00 0.00 O ATOM 119 CB ARG A 7 9.519 -1.337 0.784 1.00 0.00 C ATOM 120 CG ARG A 7 10.368 -1.079 -0.462 1.00 0.00 C ATOM 121 CD ARG A 7 11.605 -1.980 -0.479 1.00 0.00 C ATOM 122 NE ARG A 7 12.065 -2.183 -1.871 1.00 0.00 N ATOM 123 CZ ARG A 7 13.218 -2.780 -2.202 1.00 0.00 C ATOM 124 NH1 ARG A 7 14.035 -3.236 -1.243 1.00 0.00 N ATOM 125 NH2 ARG A 7 13.553 -2.921 -3.492 1.00 0.00 N ATOM 0 HA ARG A 7 8.004 -0.388 -0.403 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.989 -0.872 1.651 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.474 -2.408 0.982 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.771 -1.258 -1.356 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.675 -0.033 -0.487 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.401 -1.530 0.114 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.371 -2.941 -0.021 1.00 0.00 H new ATOM 0 HE ARG A 7 11.467 -1.847 -2.626 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.779 -3.129 -0.261 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.913 -3.691 -1.494 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.930 -2.574 -4.221 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.431 -3.375 -3.744 1.00 0.00 H new ATOM 139 N TRP A 8 6.056 -1.603 1.581 1.00 0.00 N ATOM 140 CA TRP A 8 5.017 -2.577 1.867 1.00 0.00 C ATOM 141 C TRP A 8 3.780 -2.204 1.047 1.00 0.00 C ATOM 142 O TRP A 8 3.755 -1.184 0.364 1.00 0.00 O ATOM 143 CB TRP A 8 4.737 -2.656 3.370 1.00 0.00 C ATOM 144 CG TRP A 8 4.133 -3.986 3.821 1.00 0.00 C ATOM 145 CD1 TRP A 8 4.732 -5.184 3.888 1.00 0.00 C ATOM 146 CD2 TRP A 8 2.780 -4.209 4.269 1.00 0.00 C ATOM 147 NE1 TRP A 8 3.867 -6.158 4.345 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.642 -5.546 4.583 1.00 0.00 C ATOM 149 CE3 TRP A 8 1.706 -3.311 4.404 1.00 0.00 C ATOM 150 CZ2 TRP A 8 1.447 -6.104 5.053 1.00 0.00 C ATOM 151 CZ3 TRP A 8 0.519 -3.884 4.874 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.364 -5.228 5.196 1.00 0.00 C ATOM 0 H TRP A 8 5.914 -0.689 2.011 1.00 0.00 H new ATOM 0 HA TRP A 8 5.337 -3.578 1.578 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.668 -2.489 3.912 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.059 -1.849 3.646 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.762 -5.364 3.618 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.086 -7.145 4.483 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.791 -2.261 4.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.365 -7.154 5.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.337 -3.237 4.995 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.587 -5.594 5.554 1.00 0.00 H new ATOM 198 N ALA A 11 -3.810 -5.395 0.500 1.00 0.00 N ATOM 199 CA ALA A 11 -5.025 -5.078 -0.231 1.00 0.00 C ATOM 200 C ALA A 11 -6.190 -4.955 0.754 1.00 0.00 C ATOM 201 O ALA A 11 -6.225 -5.650 1.768 1.00 0.00 O ATOM 202 CB ALA A 11 -5.274 -6.147 -1.297 1.00 0.00 C ATOM 0 HA ALA A 11 -4.925 -4.122 -0.745 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.186 -5.909 -1.845 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.432 -6.175 -1.988 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.382 -7.120 -0.818 1.00 0.00 H new ATOM 208 N LYS A 12 -7.114 -4.067 0.420 1.00 0.00 N ATOM 209 CA LYS A 12 -8.277 -3.845 1.263 1.00 0.00 C ATOM 210 C LYS A 12 -9.361 -3.134 0.450 1.00 0.00 C ATOM 211 O LYS A 12 -9.409 -1.913 0.293 1.00 0.00 O ATOM 212 CB LYS A 12 -7.879 -3.103 2.540 1.00 0.00 C ATOM 213 CG LYS A 12 -8.484 -3.773 3.775 1.00 0.00 C ATOM 214 CD LYS A 12 -9.000 -2.729 4.768 1.00 0.00 C ATOM 215 CE LYS A 12 -9.973 -3.358 5.768 1.00 0.00 C ATOM 216 NZ LYS A 12 -9.253 -4.263 6.692 1.00 0.00 N ATOM 0 H LYS A 12 -7.082 -3.493 -0.422 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.697 -4.795 1.593 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.793 -3.082 2.629 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.214 -2.067 2.483 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.301 -4.429 3.474 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.734 -4.399 4.258 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.161 -2.284 5.302 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.498 -1.923 4.228 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.477 -2.576 6.335 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.745 -3.912 5.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.928 -4.681 7.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.792 -5.020 6.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.533 -3.724 7.215 1.00 0.00 H new