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+ 145:sc= 0.376 (180deg=0.106) USER MOD Single : A 1 THR OG1 : rot -41:sc= 0.146 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.140 -0.777 -3.174 1.00 0.00 N ATOM 2 CA THR A 1 -7.967 0.025 -2.873 1.00 0.00 C ATOM 3 C THR A 1 -6.847 -0.856 -2.314 1.00 0.00 C ATOM 4 O THR A 1 -6.977 -2.078 -2.272 1.00 0.00 O ATOM 5 CB THR A 1 -8.391 1.145 -1.920 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.589 1.657 -2.498 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.427 2.333 -1.948 1.00 0.00 C ATOM 0 H1 THR A 1 -9.999 -0.225 -2.976 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.127 -1.048 -4.178 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.136 -1.634 -2.584 1.00 0.00 H new ATOM 0 HA THR A 1 -7.559 0.482 -3.775 1.00 0.00 H new ATOM 0 HB THR A 1 -8.456 0.753 -0.905 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.486 1.710 -3.471 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.774 3.099 -1.255 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.431 2.001 -1.654 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.388 2.746 -2.956 1.00 0.00 H new ATOM 15 N TRP A 2 -5.773 -0.200 -1.899 1.00 0.00 N ATOM 16 CA TRP A 2 -4.632 -0.909 -1.345 1.00 0.00 C ATOM 17 C TRP A 2 -3.968 0.001 -0.310 1.00 0.00 C ATOM 18 O TRP A 2 -4.151 1.218 -0.340 1.00 0.00 O ATOM 19 CB TRP A 2 -3.675 -1.355 -2.451 1.00 0.00 C ATOM 20 CG TRP A 2 -3.930 -2.775 -2.960 1.00 0.00 C ATOM 21 CD1 TRP A 2 -4.960 -3.215 -3.696 1.00 0.00 C ATOM 22 CD2 TRP A 2 -3.095 -3.931 -2.739 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.850 -4.565 -3.964 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.679 -5.014 -3.364 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.884 -4.058 -2.033 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.126 -6.299 -3.347 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.345 -5.350 -2.027 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.921 -6.450 -2.651 1.00 0.00 C ATOM 0 H TRP A 2 -5.669 0.814 -1.935 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.950 -1.826 -0.849 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.754 -0.661 -3.287 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.652 -1.291 -2.080 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.774 -2.592 -4.037 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.507 -5.129 -4.503 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.409 -3.225 -1.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.603 -7.130 -3.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.415 -5.503 -1.500 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.441 -7.416 -2.599 1.00 0.00 H new ATOM 39 N LEU A 3 -3.211 -0.622 0.581 1.00 0.00 N ATOM 40 CA LEU A 3 -2.518 0.117 1.623 1.00 0.00 C ATOM 41 C LEU A 3 -1.309 0.834 1.017 1.00 0.00 C ATOM 42 O LEU A 3 -1.076 0.796 -0.187 1.00 0.00 O ATOM 43 CB LEU A 3 -2.163 -0.807 2.789 1.00 0.00 C ATOM 44 CG LEU A 3 -2.867 -0.513 4.116 1.00 0.00 C ATOM 45 CD1 LEU A 3 -2.500 -1.555 5.174 1.00 0.00 C ATOM 46 CD2 LEU A 3 -2.573 0.912 4.589 1.00 0.00 C ATOM 0 H LEU A 3 -3.062 -1.631 0.603 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.168 0.885 2.041 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.393 -1.832 2.498 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.087 -0.756 2.952 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.943 -0.583 3.955 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.014 -1.323 6.107 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.802 -2.544 4.830 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.423 -1.541 5.340 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.085 1.095 5.534 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.499 1.035 4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.925 1.623 3.842 1.00 0.00 H new ATOM 115 N ARG A 7 7.907 0.139 1.293 1.00 0.00 N ATOM 116 CA ARG A 7 7.949 -0.821 0.203 1.00 0.00 C ATOM 117 C ARG A 7 6.903 -1.916 0.422 1.00 0.00 C ATOM 118 O ARG A 7 6.926 -2.945 -0.254 1.00 0.00 O ATOM 119 CB ARG A 7 9.333 -1.463 0.088 1.00 0.00 C ATOM 120 CG ARG A 7 10.005 -1.083 -1.233 1.00 0.00 C ATOM 121 CD ARG A 7 11.115 -2.074 -1.588 1.00 0.00 C ATOM 122 NE ARG A 7 11.417 -1.999 -3.035 1.00 0.00 N ATOM 123 CZ ARG A 7 12.173 -1.046 -3.596 1.00 0.00 C ATOM 124 NH1 ARG A 7 12.711 -0.082 -2.836 1.00 0.00 N ATOM 125 NH2 ARG A 7 12.394 -1.057 -4.918 1.00 0.00 N ATOM 0 HA ARG A 7 7.732 -0.285 -0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.957 -1.143 0.923 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.242 -2.547 0.155 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.262 -1.062 -2.030 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.420 -0.078 -1.158 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.011 -1.851 -1.009 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.808 -3.086 -1.324 1.00 0.00 H new ATOM 0 HE ARG A 7 11.025 -2.718 -3.643 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.545 -0.074 -1.830 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.287 0.643 -3.264 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.986 -1.791 -5.497 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.970 -0.331 -5.345 1.00 0.00 H new ATOM 139 N TRP A 8 6.011 -1.660 1.367 1.00 0.00 N ATOM 140 CA TRP A 8 4.960 -2.611 1.683 1.00 0.00 C ATOM 141 C TRP A 8 3.708 -2.209 0.899 1.00 0.00 C ATOM 142 O TRP A 8 3.695 -1.204 0.196 1.00 0.00 O ATOM 143 CB TRP A 8 4.721 -2.685 3.192 1.00 0.00 C ATOM 144 CG TRP A 8 4.130 -4.015 3.665 1.00 0.00 C ATOM 145 CD1 TRP A 8 4.732 -5.210 3.724 1.00 0.00 C ATOM 146 CD2 TRP A 8 2.787 -4.236 4.145 1.00 0.00 C ATOM 147 NE1 TRP A 8 3.879 -6.183 4.205 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.659 -5.571 4.470 1.00 0.00 C ATOM 149 CE3 TRP A 8 1.717 -3.338 4.301 1.00 0.00 C ATOM 150 CZ2 TRP A 8 1.476 -6.128 4.969 1.00 0.00 C ATOM 151 CZ3 TRP A 8 0.541 -3.910 4.801 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.396 -5.251 5.132 1.00 0.00 C ATOM 0 H TRP A 8 5.995 -0.806 1.925 1.00 0.00 H new ATOM 0 HA TRP A 8 5.250 -3.619 1.385 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.666 -2.516 3.708 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.050 -1.877 3.483 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.756 -5.390 3.432 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.102 -7.169 4.341 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.796 -2.289 4.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.400 -7.177 5.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.313 -3.263 4.939 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.546 -5.616 5.514 1.00 0.00 H new ATOM 198 N ALA A 11 -3.866 -5.368 0.609 1.00 0.00 N ATOM 199 CA ALA A 11 -5.083 -5.066 -0.125 1.00 0.00 C ATOM 200 C ALA A 11 -6.237 -4.881 0.863 1.00 0.00 C ATOM 201 O ALA A 11 -6.257 -5.505 1.923 1.00 0.00 O ATOM 202 CB ALA A 11 -5.356 -6.178 -1.139 1.00 0.00 C ATOM 0 HA ALA A 11 -4.974 -4.136 -0.682 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.269 -5.952 -1.690 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.520 -6.249 -1.835 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.474 -7.127 -0.616 1.00 0.00 H new ATOM 208 N LYS A 12 -7.169 -4.021 0.480 1.00 0.00 N ATOM 209 CA LYS A 12 -8.323 -3.747 1.318 1.00 0.00 C ATOM 210 C LYS A 12 -9.428 -3.117 0.468 1.00 0.00 C ATOM 211 O LYS A 12 -9.492 -1.915 0.211 1.00 0.00 O ATOM 212 CB LYS A 12 -7.919 -2.898 2.526 1.00 0.00 C ATOM 213 CG LYS A 12 -8.628 -3.376 3.794 1.00 0.00 C ATOM 214 CD LYS A 12 -7.693 -3.308 5.004 1.00 0.00 C ATOM 215 CE LYS A 12 -8.187 -2.277 6.021 1.00 0.00 C ATOM 216 NZ LYS A 12 -9.333 -2.813 6.790 1.00 0.00 N ATOM 0 H LYS A 12 -7.148 -3.505 -0.400 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.724 -4.674 1.728 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.839 -2.950 2.667 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.166 -1.853 2.339 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.509 -2.761 3.976 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.976 -4.400 3.656 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.631 -4.289 5.476 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.687 -3.048 4.676 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.377 -2.012 6.701 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.483 -1.363 5.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.655 -2.100 7.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.111 -3.044 6.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.039 -3.672 7.297 1.00 0.00 H new