USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 131 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 VAL N :NH3+ 174:sc= -0.236 (180deg=-0.354) USER MOD Single : A 8 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0705) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.380 -1.130 -1.303 1.00 0.00 N ATOM 2 CA VAL A 1 11.077 0.307 -1.532 1.00 0.00 C ATOM 3 C VAL A 1 9.801 0.469 -2.365 1.00 0.00 C ATOM 4 O VAL A 1 9.446 1.557 -2.804 1.00 0.00 O ATOM 5 CB VAL A 1 12.265 1.026 -2.225 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.378 1.275 -1.205 1.00 0.00 C ATOM 7 CG2 VAL A 1 12.843 0.225 -3.418 1.00 0.00 C ATOM 0 H1 VAL A 1 12.300 -1.219 -0.826 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.638 -1.551 -0.707 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.414 -1.627 -2.216 1.00 0.00 H new ATOM 0 HA VAL A 1 10.918 0.770 -0.558 1.00 0.00 H new ATOM 0 HB VAL A 1 11.880 1.966 -2.619 1.00 0.00 H new ATOM 0 HG11 VAL A 1 14.212 1.780 -1.692 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.998 1.900 -0.397 1.00 0.00 H new ATOM 0 HG13 VAL A 1 13.718 0.323 -0.798 1.00 0.00 H new ATOM 0 HG21 VAL A 1 13.671 0.779 -3.861 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.201 -0.743 -3.067 1.00 0.00 H new ATOM 0 HG23 VAL A 1 12.065 0.075 -4.166 1.00 0.00 H new ATOM 17 N ARG A 2 9.063 -0.629 -2.565 1.00 0.00 N ATOM 18 CA ARG A 2 7.769 -0.623 -3.275 1.00 0.00 C ATOM 19 C ARG A 2 6.758 -1.656 -2.757 1.00 0.00 C ATOM 20 O ARG A 2 5.720 -1.833 -3.379 1.00 0.00 O ATOM 21 CB ARG A 2 8.036 -0.679 -4.797 1.00 0.00 C ATOM 22 CG ARG A 2 6.908 -0.160 -5.709 1.00 0.00 C ATOM 23 CD ARG A 2 6.510 1.317 -5.513 1.00 0.00 C ATOM 24 NE ARG A 2 7.503 2.250 -6.089 1.00 0.00 N ATOM 25 CZ ARG A 2 7.253 3.409 -6.679 1.00 0.00 C ATOM 26 NH1 ARG A 2 6.072 3.964 -6.654 1.00 0.00 N ATOM 27 NH2 ARG A 2 8.189 4.044 -7.326 1.00 0.00 N ATOM 0 H ARG A 2 9.344 -1.554 -2.239 1.00 0.00 H new ATOM 0 HA ARG A 2 7.256 0.313 -3.057 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.938 -0.104 -5.007 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.247 -1.713 -5.069 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.212 -0.300 -6.746 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.025 -0.779 -5.550 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.539 1.493 -5.976 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.398 1.522 -4.448 1.00 0.00 H new ATOM 0 HE ARG A 2 8.482 1.972 -6.025 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.302 3.504 -6.168 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.919 4.858 -7.121 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.128 3.649 -7.383 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.983 4.936 -7.776 1.00 0.00 H new ATOM 41 N ARG A 3 6.982 -2.240 -1.569 1.00 0.00 N ATOM 42 CA ARG A 3 5.881 -2.746 -0.723 1.00 0.00 C ATOM 43 C ARG A 3 6.161 -2.693 0.809 1.00 0.00 C ATOM 44 O ARG A 3 6.474 -3.763 1.334 1.00 0.00 O ATOM 45 CB ARG A 3 5.287 -4.095 -1.243 1.00 0.00 C ATOM 46 CG ARG A 3 6.080 -5.329 -1.704 1.00 0.00 C ATOM 47 CD ARG A 3 6.828 -5.208 -3.043 1.00 0.00 C ATOM 48 NE ARG A 3 6.635 -6.372 -3.952 1.00 0.00 N ATOM 49 CZ ARG A 3 6.705 -7.676 -3.696 1.00 0.00 C ATOM 50 NH1 ARG A 3 7.185 -8.155 -2.582 1.00 0.00 N ATOM 51 NH2 ARG A 3 6.305 -8.549 -4.583 1.00 0.00 N ATOM 0 H ARG A 3 7.911 -2.375 -1.171 1.00 0.00 H new ATOM 0 HA ARG A 3 5.073 -2.024 -0.839 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.632 -4.450 -0.448 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.650 -3.827 -2.086 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.806 -5.576 -0.930 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.390 -6.170 -1.774 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.496 -4.303 -3.552 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.893 -5.089 -2.843 1.00 0.00 H new ATOM 0 HE ARG A 3 6.416 -6.133 -4.919 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.528 -7.521 -1.860 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.217 -9.163 -2.433 1.00 0.00 H new ATOM 0 HH21 ARG A 3 5.936 -8.233 -5.480 1.00 0.00 H new ATOM 0 HH22 ARG A 3 6.362 -9.547 -4.379 1.00 0.00 H new ATOM 65 N PHE A 4 5.614 -1.654 1.502 1.00 0.00 N ATOM 66 CA PHE A 4 4.194 -1.538 1.883 1.00 0.00 C ATOM 67 C PHE A 4 3.611 -0.274 2.581 1.00 0.00 C ATOM 68 O PHE A 4 2.783 -0.436 3.477 1.00 0.00 O ATOM 69 CB PHE A 4 3.681 -2.847 2.506 1.00 0.00 C ATOM 70 CG PHE A 4 3.196 -3.931 1.546 1.00 0.00 C ATOM 71 CD1 PHE A 4 2.575 -3.608 0.318 1.00 0.00 C ATOM 72 CD2 PHE A 4 3.217 -5.277 1.960 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.031 -4.605 -0.502 1.00 0.00 C ATOM 74 CE2 PHE A 4 2.649 -6.276 1.150 1.00 0.00 C ATOM 75 CZ PHE A 4 2.085 -5.943 -0.092 1.00 0.00 C ATOM 0 H PHE A 4 6.171 -0.859 1.814 1.00 0.00 H new ATOM 0 HA PHE A 4 3.772 -1.342 0.897 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.481 -3.268 3.115 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.861 -2.602 3.181 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.519 -2.575 0.007 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.671 -5.543 2.903 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.573 -4.343 -1.444 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.646 -7.303 1.484 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.692 -6.720 -0.732 1.00 0.00 H new ATOM 85 N ASP A 5 3.478 0.808 1.826 1.00 0.00 N ATOM 86 CA ASP A 5 2.252 1.673 1.832 1.00 0.00 C ATOM 87 C ASP A 5 1.533 1.891 0.484 1.00 0.00 C ATOM 88 O ASP A 5 0.673 2.777 0.318 1.00 0.00 O ATOM 89 CB ASP A 5 2.428 3.002 2.597 1.00 0.00 C ATOM 90 CG ASP A 5 3.637 3.842 2.147 1.00 0.00 C ATOM 91 OD1 ASP A 5 4.432 3.322 1.336 1.00 0.00 O ATOM 92 OD2 ASP A 5 3.785 4.982 2.635 1.00 0.00 O ATOM 0 H ASP A 5 4.202 1.131 1.185 1.00 0.00 H new ATOM 0 HA ASP A 5 1.564 1.043 2.397 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.523 3.598 2.478 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.528 2.784 3.660 1.00 0.00 H new ATOM 97 N LEU A 6 1.646 0.880 -0.373 1.00 0.00 N ATOM 98 CA LEU A 6 0.846 0.783 -1.615 1.00 0.00 C ATOM 99 C LEU A 6 -0.161 -0.374 -1.662 1.00 0.00 C ATOM 100 O LEU A 6 -0.793 -0.553 -2.695 1.00 0.00 O ATOM 101 CB LEU A 6 1.707 0.986 -2.877 1.00 0.00 C ATOM 102 CG LEU A 6 2.800 -0.034 -3.247 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.513 -1.463 -2.796 1.00 0.00 C ATOM 104 CD2 LEU A 6 2.966 -0.045 -4.767 1.00 0.00 C ATOM 0 H LEU A 6 2.290 0.101 -0.237 1.00 0.00 H new ATOM 0 HA LEU A 6 0.168 1.636 -1.599 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.025 1.050 -3.725 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.192 1.958 -2.784 1.00 0.00 H new ATOM 0 HG LEU A 6 3.701 0.287 -2.724 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.335 -2.112 -3.099 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.411 -1.489 -1.711 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.588 -1.811 -3.256 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.738 -0.764 -5.044 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.023 -0.328 -5.234 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.256 0.949 -5.109 1.00 0.00 H new ATOM 116 N LEU A 7 -0.484 -0.998 -0.521 1.00 0.00 N ATOM 117 CA LEU A 7 -1.700 -1.833 -0.379 1.00 0.00 C ATOM 118 C LEU A 7 -2.657 -1.402 0.723 1.00 0.00 C ATOM 119 O LEU A 7 -3.833 -1.712 0.600 1.00 0.00 O ATOM 120 CB LEU A 7 -1.395 -3.341 -0.273 1.00 0.00 C ATOM 121 CG LEU A 7 -1.247 -3.908 1.159 1.00 0.00 C ATOM 122 CD1 LEU A 7 -1.025 -5.421 1.110 1.00 0.00 C ATOM 123 CD2 LEU A 7 -0.133 -3.175 1.913 1.00 0.00 C ATOM 0 H LEU A 7 0.080 -0.944 0.327 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.225 -1.656 -1.318 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.191 -3.888 -0.778 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.474 -3.544 -0.819 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.170 -3.737 1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.922 -5.807 2.124 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.876 -5.898 0.625 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.118 -5.638 0.546 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.042 -3.586 2.918 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.811 -3.303 1.382 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.373 -2.114 1.976 1.00 0.00 H new ATOM 135 N LYS A 8 -2.226 -0.634 1.735 1.00 0.00 N ATOM 136 CA LYS A 8 -3.190 0.018 2.633 1.00 0.00 C ATOM 137 C LYS A 8 -3.970 1.088 1.831 1.00 0.00 C ATOM 138 O LYS A 8 -5.163 0.885 1.624 1.00 0.00 O ATOM 139 CB LYS A 8 -2.519 0.474 3.953 1.00 0.00 C ATOM 140 CG LYS A 8 -1.637 -0.545 4.749 1.00 0.00 C ATOM 141 CD LYS A 8 -1.867 -2.078 4.654 1.00 0.00 C ATOM 142 CE LYS A 8 -2.582 -2.822 5.788 1.00 0.00 C ATOM 143 NZ LYS A 8 -2.744 -4.260 5.428 1.00 0.00 N ATOM 0 H LYS A 8 -1.245 -0.452 1.949 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.945 -0.682 2.991 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.896 1.339 3.724 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.308 0.818 4.621 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.603 -0.363 4.456 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.721 -0.279 5.803 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.430 -2.264 3.740 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.890 -2.544 4.527 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.010 -2.731 6.711 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.558 -2.372 5.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.346 -4.729 6.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.188 -4.335 4.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.811 -4.720 5.407 1.00 0.00 H new ATOM 157 N ARG A 9 -3.244 1.737 0.906 1.00 0.00 N ATOM 158 CA ARG A 9 -3.753 2.484 -0.275 1.00 0.00 C ATOM 159 C ARG A 9 -4.715 1.736 -1.229 1.00 0.00 C ATOM 160 O ARG A 9 -5.486 2.412 -1.920 1.00 0.00 O ATOM 161 CB ARG A 9 -2.534 2.983 -1.086 1.00 0.00 C ATOM 162 CG ARG A 9 -2.540 4.493 -1.402 1.00 0.00 C ATOM 163 CD ARG A 9 -2.642 4.809 -2.903 1.00 0.00 C ATOM 164 NE ARG A 9 -3.999 4.563 -3.429 1.00 0.00 N ATOM 165 CZ ARG A 9 -4.338 4.184 -4.647 1.00 0.00 C ATOM 166 NH1 ARG A 9 -3.459 3.887 -5.564 1.00 0.00 N ATOM 167 NH2 ARG A 9 -5.595 4.118 -4.982 1.00 0.00 N ATOM 0 H ARG A 9 -2.226 1.761 0.958 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.366 3.283 0.143 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.626 2.746 -0.532 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.489 2.430 -2.024 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.377 4.961 -0.883 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.629 4.942 -1.006 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.371 5.851 -3.073 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.924 4.199 -3.452 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.767 4.703 -2.772 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.463 3.943 -5.353 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.768 3.599 -6.492 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.317 4.359 -4.303 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.857 3.825 -5.923 1.00 0.00 H new ATOM 181 N ILE A 10 -4.636 0.402 -1.355 1.00 0.00 N ATOM 182 CA ILE A 10 -5.578 -0.420 -2.163 1.00 0.00 C ATOM 183 C ILE A 10 -6.777 -0.907 -1.320 1.00 0.00 C ATOM 184 O ILE A 10 -7.917 -0.808 -1.770 1.00 0.00 O ATOM 185 CB ILE A 10 -4.856 -1.592 -2.894 1.00 0.00 C ATOM 186 CG1 ILE A 10 -3.794 -1.066 -3.895 1.00 0.00 C ATOM 187 CG2 ILE A 10 -5.839 -2.484 -3.676 1.00 0.00 C ATOM 188 CD1 ILE A 10 -2.811 -2.138 -4.409 1.00 0.00 C ATOM 0 H ILE A 10 -3.912 -0.151 -0.897 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.980 0.228 -2.942 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.378 -2.179 -2.110 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.306 -0.622 -4.749 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.225 -0.270 -3.416 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.290 -3.286 -4.168 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.568 -2.912 -2.988 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.356 -1.885 -4.426 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.105 -1.682 -5.103 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.267 -2.566 -3.567 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.365 -2.925 -4.921 1.00 0.00 H new ATOM 200 N LEU A 11 -6.557 -1.279 -0.050 1.00 0.00 N ATOM 201 CA LEU A 11 -7.572 -1.839 0.866 1.00 0.00 C ATOM 202 C LEU A 11 -8.498 -0.790 1.520 1.00 0.00 C ATOM 203 O LEU A 11 -9.353 -1.160 2.315 1.00 0.00 O ATOM 204 CB LEU A 11 -6.894 -2.846 1.849 1.00 0.00 C ATOM 205 CG LEU A 11 -6.729 -2.435 3.338 1.00 0.00 C ATOM 206 CD1 LEU A 11 -7.761 -3.138 4.232 1.00 0.00 C ATOM 207 CD2 LEU A 11 -5.370 -2.844 3.912 1.00 0.00 C ATOM 0 H LEU A 11 -5.638 -1.197 0.386 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.288 -2.407 0.272 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.469 -3.772 1.823 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.903 -3.075 1.457 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.849 -1.352 3.340 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.617 -2.828 5.267 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.766 -2.868 3.909 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.633 -4.218 4.156 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.307 -2.533 4.955 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.259 -3.927 3.849 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.575 -2.364 3.342 1.00 0.00 H new ATOM 219 N LYS A 12 -8.379 0.495 1.160 1.00 0.00 N ATOM 220 CA LYS A 12 -8.989 1.621 1.888 1.00 0.00 C ATOM 221 C LYS A 12 -8.508 1.634 3.342 1.00 0.00 C ATOM 222 O LYS A 12 -7.304 1.499 3.593 1.00 0.00 O ATOM 223 CB LYS A 12 -10.538 1.601 1.872 1.00 0.00 C ATOM 224 CG LYS A 12 -11.310 0.978 0.689 1.00 0.00 C ATOM 225 CD LYS A 12 -11.320 1.740 -0.649 1.00 0.00 C ATOM 226 CE LYS A 12 -12.637 1.394 -1.384 1.00 0.00 C ATOM 227 NZ LYS A 12 -12.718 1.967 -2.752 1.00 0.00 N ATOM 0 H LYS A 12 -7.847 0.789 0.341 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.670 2.523 1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -10.861 1.081 2.774 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.872 2.634 1.963 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.896 -0.014 0.505 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.345 0.839 1.002 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.250 2.814 -0.477 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.459 1.458 -1.255 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.736 0.310 -1.446 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.479 1.758 -0.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.623 1.698 -3.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.654 3.004 -2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.934 1.601 -3.329 1.00 0.00 H new TER 241 LYS A 12