USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 138 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= -0.173 (180deg=-0.173) USER MOD Single : A 8 LYS NZ :NH3+ 174:sc=-0.00929 (180deg=-0.118) USER MOD Single : A 9 LYS NZ :NH3+ -167:sc= -0.0281 (180deg=-0.322) USER MOD Single : A 12 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.914) USER MOD Single : A 13 SER OG : rot 180:sc= -0.982 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N LYS A 4 -3.348 7.474 -1.408 1.00 0.00 N ATOM 54 CA LYS A 4 -2.049 7.043 -1.867 1.00 0.00 C ATOM 55 C LYS A 4 -1.259 6.367 -0.755 1.00 0.00 C ATOM 56 O LYS A 4 -0.433 5.493 -1.019 1.00 0.00 O ATOM 57 CB LYS A 4 -1.303 8.227 -2.461 1.00 0.00 C ATOM 58 CG LYS A 4 -1.265 9.446 -1.568 1.00 0.00 C ATOM 59 CD LYS A 4 -2.144 10.542 -2.140 1.00 0.00 C ATOM 60 CE LYS A 4 -2.646 11.471 -1.061 1.00 0.00 C ATOM 61 NZ LYS A 4 -1.780 12.675 -0.923 1.00 0.00 N ATOM 0 HA LYS A 4 -2.179 6.292 -2.647 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.281 7.923 -2.685 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.770 8.498 -3.408 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.605 9.183 -0.566 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.240 9.804 -1.473 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.581 11.112 -2.879 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.992 10.095 -2.660 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.665 11.781 -1.293 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.683 10.939 -0.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.156 13.289 -0.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.813 12.381 -0.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.765 13.197 -1.822 1.00 0.00 H new ATOM 75 N LYS A 5 -1.546 6.731 0.488 1.00 0.00 N ATOM 76 CA LYS A 5 -0.877 6.105 1.618 1.00 0.00 C ATOM 77 C LYS A 5 -1.428 4.702 1.785 1.00 0.00 C ATOM 78 O LYS A 5 -0.694 3.752 2.061 1.00 0.00 O ATOM 79 CB LYS A 5 -1.046 6.924 2.903 1.00 0.00 C ATOM 80 CG LYS A 5 -2.439 6.876 3.513 1.00 0.00 C ATOM 81 CD LYS A 5 -2.888 8.261 3.952 1.00 0.00 C ATOM 82 CE LYS A 5 -3.768 8.201 5.191 1.00 0.00 C ATOM 83 NZ LYS A 5 -3.553 9.372 6.086 1.00 0.00 N ATOM 0 H LYS A 5 -2.229 7.447 0.736 1.00 0.00 H new ATOM 0 HA LYS A 5 0.194 6.060 1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.329 6.566 3.642 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.793 7.963 2.691 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.145 6.474 2.786 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.443 6.200 4.368 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.014 8.879 4.156 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.435 8.741 3.140 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.815 8.162 4.890 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.559 7.282 5.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.172 9.291 6.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.560 9.396 6.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.777 10.248 5.572 1.00 0.00 H new ATOM 97 N PHE A 6 -2.730 4.562 1.565 1.00 0.00 N ATOM 98 CA PHE A 6 -3.339 3.246 1.647 1.00 0.00 C ATOM 99 C PHE A 6 -2.738 2.359 0.566 1.00 0.00 C ATOM 100 O PHE A 6 -2.579 1.149 0.738 1.00 0.00 O ATOM 101 CB PHE A 6 -4.859 3.319 1.487 1.00 0.00 C ATOM 102 CG PHE A 6 -5.495 4.434 2.260 1.00 0.00 C ATOM 103 CD1 PHE A 6 -4.968 4.858 3.471 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.628 5.061 1.771 1.00 0.00 C ATOM 105 CE1 PHE A 6 -5.560 5.889 4.176 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.223 6.089 2.471 1.00 0.00 C ATOM 107 CZ PHE A 6 -6.688 6.506 3.673 1.00 0.00 C ATOM 0 H PHE A 6 -3.368 5.324 1.334 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.136 2.826 2.632 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.099 3.439 0.430 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.295 2.373 1.807 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.086 4.377 3.867 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.051 4.741 0.830 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.141 6.211 5.118 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.108 6.568 2.079 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.151 7.314 4.220 1.00 0.00 H new ATOM 117 N LYS A 7 -2.369 2.993 -0.542 1.00 0.00 N ATOM 118 CA LYS A 7 -1.747 2.296 -1.650 1.00 0.00 C ATOM 119 C LYS A 7 -0.369 1.811 -1.225 1.00 0.00 C ATOM 120 O LYS A 7 0.123 0.788 -1.707 1.00 0.00 O ATOM 121 CB LYS A 7 -1.639 3.217 -2.870 1.00 0.00 C ATOM 122 CG LYS A 7 -2.750 3.021 -3.892 1.00 0.00 C ATOM 123 CD LYS A 7 -4.126 3.106 -3.249 1.00 0.00 C ATOM 124 CE LYS A 7 -4.869 1.783 -3.339 1.00 0.00 C ATOM 125 NZ LYS A 7 -5.941 1.673 -2.311 1.00 0.00 N ATOM 0 H LYS A 7 -2.493 3.994 -0.692 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.361 1.439 -1.928 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.648 4.253 -2.532 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.678 3.049 -3.356 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.665 3.778 -4.672 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.633 2.051 -4.375 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.022 3.395 -2.203 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.709 3.886 -3.739 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.307 1.680 -4.332 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.163 0.962 -3.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.422 0.756 -2.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.521 1.745 -1.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.630 2.441 -2.444 1.00 0.00 H new ATOM 139 N LYS A 8 0.236 2.549 -0.294 1.00 0.00 N ATOM 140 CA LYS A 8 1.552 2.196 0.228 1.00 0.00 C ATOM 141 C LYS A 8 1.499 0.807 0.824 1.00 0.00 C ATOM 142 O LYS A 8 2.333 -0.064 0.541 1.00 0.00 O ATOM 143 CB LYS A 8 2.010 3.200 1.290 1.00 0.00 C ATOM 144 CG LYS A 8 2.845 4.344 0.741 1.00 0.00 C ATOM 145 CD LYS A 8 2.365 4.780 -0.635 1.00 0.00 C ATOM 146 CE LYS A 8 2.363 6.296 -0.770 1.00 0.00 C ATOM 147 NZ LYS A 8 1.866 6.740 -2.101 1.00 0.00 N ATOM 0 H LYS A 8 -0.166 3.394 0.113 1.00 0.00 H new ATOM 0 HA LYS A 8 2.269 2.220 -0.592 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.132 3.611 1.789 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.589 2.672 2.048 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.800 5.190 1.427 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.889 4.037 0.682 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.009 4.346 -1.400 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.360 4.397 -0.809 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.739 6.728 0.012 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.374 6.674 -0.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.786 7.777 -2.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.532 6.436 -2.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.933 6.318 -2.281 1.00 0.00 H new ATOM 161 N LYS A 9 0.479 0.605 1.634 1.00 0.00 N ATOM 162 CA LYS A 9 0.262 -0.681 2.266 1.00 0.00 C ATOM 163 C LYS A 9 -0.062 -1.719 1.211 1.00 0.00 C ATOM 164 O LYS A 9 0.176 -2.911 1.398 1.00 0.00 O ATOM 165 CB LYS A 9 -0.862 -0.600 3.297 1.00 0.00 C ATOM 166 CG LYS A 9 -0.765 0.614 4.204 1.00 0.00 C ATOM 167 CD LYS A 9 -2.122 1.268 4.412 1.00 0.00 C ATOM 168 CE LYS A 9 -2.862 0.651 5.586 1.00 0.00 C ATOM 169 NZ LYS A 9 -3.382 -0.704 5.259 1.00 0.00 N ATOM 0 H LYS A 9 -0.213 1.316 1.870 1.00 0.00 H new ATOM 0 HA LYS A 9 1.174 -0.972 2.787 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.820 -0.580 2.778 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.849 -1.502 3.908 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.352 0.316 5.168 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.074 1.338 3.771 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.990 2.336 4.584 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.721 1.163 3.507 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.193 0.587 6.444 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.690 1.298 5.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.060 -1.001 5.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.858 -0.679 4.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.592 -1.380 5.224 1.00 0.00 H new ATOM 183 N LEU A 10 -0.575 -1.249 0.085 1.00 0.00 N ATOM 184 CA LEU A 10 -0.893 -2.134 -1.018 1.00 0.00 C ATOM 185 C LEU A 10 0.368 -2.455 -1.793 1.00 0.00 C ATOM 186 O LEU A 10 0.382 -3.356 -2.631 1.00 0.00 O ATOM 187 CB LEU A 10 -1.946 -1.506 -1.931 1.00 0.00 C ATOM 188 CG LEU A 10 -3.376 -1.934 -1.618 1.00 0.00 C ATOM 189 CD1 LEU A 10 -4.098 -0.852 -0.832 1.00 0.00 C ATOM 190 CD2 LEU A 10 -4.132 -2.266 -2.898 1.00 0.00 C ATOM 0 H LEU A 10 -0.778 -0.264 -0.086 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.308 -3.060 -0.620 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.878 -0.421 -1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.718 -1.767 -2.964 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.337 -2.834 -1.004 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.117 -1.176 -0.618 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.571 -0.670 0.105 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.125 0.067 -1.418 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.150 -2.569 -2.651 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.161 -1.387 -3.542 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.627 -3.080 -3.418 1.00 0.00 H new ATOM 202 N LEU A 11 1.444 -1.737 -1.475 1.00 0.00 N ATOM 203 CA LEU A 11 2.720 -1.988 -2.119 1.00 0.00 C ATOM 204 C LEU A 11 3.306 -3.235 -1.502 1.00 0.00 C ATOM 205 O LEU A 11 3.762 -4.142 -2.198 1.00 0.00 O ATOM 206 CB LEU A 11 3.685 -0.822 -1.933 1.00 0.00 C ATOM 207 CG LEU A 11 3.094 0.556 -2.208 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.098 1.640 -1.842 1.00 0.00 C ATOM 209 CD2 LEU A 11 2.688 0.689 -3.669 1.00 0.00 C ATOM 0 H LEU A 11 1.453 -0.987 -0.783 1.00 0.00 H new ATOM 0 HA LEU A 11 2.564 -2.111 -3.191 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.061 -0.841 -0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.541 -0.971 -2.591 1.00 0.00 H new ATOM 0 HG LEU A 11 2.202 0.675 -1.592 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.665 2.620 -2.043 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.347 1.563 -0.784 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.002 1.514 -2.437 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.269 1.680 -3.841 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.563 0.549 -4.304 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.941 -0.067 -3.909 1.00 0.00 H new ATOM 221 N LYS A 12 3.253 -3.280 -0.176 1.00 0.00 N ATOM 222 CA LYS A 12 3.742 -4.434 0.559 1.00 0.00 C ATOM 223 C LYS A 12 2.896 -5.650 0.206 1.00 0.00 C ATOM 224 O LYS A 12 3.393 -6.778 0.162 1.00 0.00 O ATOM 225 CB LYS A 12 3.735 -4.142 2.073 1.00 0.00 C ATOM 226 CG LYS A 12 2.963 -5.140 2.929 1.00 0.00 C ATOM 227 CD LYS A 12 1.482 -4.793 3.002 1.00 0.00 C ATOM 228 CE LYS A 12 0.721 -5.772 3.882 1.00 0.00 C ATOM 229 NZ LYS A 12 -0.742 -5.747 3.606 1.00 0.00 N ATOM 0 H LYS A 12 2.877 -2.533 0.408 1.00 0.00 H new ATOM 0 HA LYS A 12 4.773 -4.647 0.278 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.766 -4.110 2.424 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.313 -3.150 2.232 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.082 -6.142 2.516 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.383 -5.158 3.935 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.363 -3.783 3.393 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.057 -4.798 1.998 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.104 -6.779 3.719 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.897 -5.530 4.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.263 -6.003 4.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.022 -4.792 3.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.965 -6.428 2.852 1.00 0.00 H new ATOM 243 N SER A 13 1.619 -5.410 -0.082 1.00 0.00 N ATOM 244 CA SER A 13 0.722 -6.484 -0.472 1.00 0.00 C ATOM 245 C SER A 13 0.883 -6.761 -1.958 1.00 0.00 C ATOM 246 O SER A 13 0.561 -7.841 -2.437 1.00 0.00 O ATOM 247 CB SER A 13 -0.729 -6.118 -0.153 1.00 0.00 C ATOM 248 OG SER A 13 -1.258 -5.233 -1.126 1.00 0.00 O ATOM 0 H SER A 13 1.188 -4.486 -0.052 1.00 0.00 H new ATOM 0 HA SER A 13 0.975 -7.382 0.092 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.335 -7.023 -0.112 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.782 -5.654 0.832 1.00 0.00 H new ATOM 0 HG SER A 13 -2.187 -5.016 -0.900 1.00 0.00 H new ATOM 254 N LEU A 14 1.408 -5.782 -2.681 1.00 0.00 N ATOM 255 CA LEU A 14 1.637 -5.940 -4.102 1.00 0.00 C ATOM 256 C LEU A 14 2.779 -6.922 -4.316 1.00 0.00 C ATOM 257 O LEU A 14 2.810 -7.654 -5.307 1.00 0.00 O ATOM 258 CB LEU A 14 1.938 -4.575 -4.752 1.00 0.00 C ATOM 259 CG LEU A 14 3.206 -4.487 -5.619 1.00 0.00 C ATOM 260 CD1 LEU A 14 2.939 -3.672 -6.877 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.351 -3.877 -4.825 1.00 0.00 C ATOM 0 H LEU A 14 1.681 -4.874 -2.305 1.00 0.00 H new ATOM 0 HA LEU A 14 0.741 -6.337 -4.579 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.084 -4.296 -5.369 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.015 -3.830 -3.960 1.00 0.00 H new ATOM 0 HG LEU A 14 3.489 -5.497 -5.917 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.847 -3.621 -7.477 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.147 -4.146 -7.457 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.631 -2.664 -6.599 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.240 -3.822 -5.453 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.074 -2.874 -4.499 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.560 -4.497 -3.953 1.00 0.00 H new ATOM 273 N LYS A 15 3.719 -6.930 -3.375 1.00 0.00 N ATOM 274 CA LYS A 15 4.866 -7.820 -3.454 1.00 0.00 C ATOM 275 C LYS A 15 4.485 -9.250 -3.073 1.00 0.00 C ATOM 276 O LYS A 15 4.540 -10.156 -3.904 1.00 0.00 O ATOM 277 CB LYS A 15 5.988 -7.324 -2.535 1.00 0.00 C ATOM 278 CG LYS A 15 7.194 -8.251 -2.490 1.00 0.00 C ATOM 279 CD LYS A 15 7.037 -9.317 -1.416 1.00 0.00 C ATOM 280 CE LYS A 15 8.387 -9.794 -0.902 1.00 0.00 C ATOM 281 NZ LYS A 15 9.136 -10.564 -1.934 1.00 0.00 N ATOM 0 H LYS A 15 3.706 -6.329 -2.551 1.00 0.00 H new ATOM 0 HA LYS A 15 5.216 -7.820 -4.486 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.311 -6.338 -2.869 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.594 -7.205 -1.526 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.324 -8.728 -3.461 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.095 -7.669 -2.297 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.452 -8.917 -0.588 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.481 -10.163 -1.820 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.980 -8.935 -0.589 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.240 -10.418 -0.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.050 -10.870 -1.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.582 -11.398 -2.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.300 -9.962 -2.766 1.00 0.00 H new