USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -40:sc= 0.0368 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 8 -6.490 -13.476 -1.614 1.00 0.00 N ATOM 112 CA VAL A 8 -5.461 -13.662 -2.636 1.00 0.00 C ATOM 113 C VAL A 8 -4.084 -13.298 -2.085 1.00 0.00 C ATOM 114 O VAL A 8 -3.066 -13.668 -2.669 1.00 0.00 O ATOM 115 CB VAL A 8 -5.818 -12.812 -3.862 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.729 -12.852 -4.934 1.00 0.00 C ATOM 117 CG2 VAL A 8 -7.115 -13.322 -4.489 1.00 0.00 C ATOM 0 HA VAL A 8 -5.421 -14.710 -2.933 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.926 -11.786 -3.511 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.029 -12.235 -5.781 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.796 -12.470 -4.519 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.584 -13.880 -5.267 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.362 -12.714 -5.359 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.987 -14.360 -4.796 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.922 -13.257 -3.759 1.00 0.00 H new ATOM 127 N LYS A 9 -4.024 -12.578 -0.958 1.00 0.00 N ATOM 128 CA LYS A 9 -2.756 -12.205 -0.338 1.00 0.00 C ATOM 129 C LYS A 9 -1.955 -13.435 0.099 1.00 0.00 C ATOM 130 O LYS A 9 -0.771 -13.311 0.414 1.00 0.00 O ATOM 131 CB LYS A 9 -3.003 -11.272 0.847 1.00 0.00 C ATOM 132 CG LYS A 9 -3.758 -10.010 0.414 1.00 0.00 C ATOM 133 CD LYS A 9 -4.004 -9.072 1.598 1.00 0.00 C ATOM 134 CE LYS A 9 -2.683 -8.594 2.208 1.00 0.00 C ATOM 135 NZ LYS A 9 -2.921 -7.655 3.320 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.847 -12.242 -0.458 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.161 -11.679 -1.084 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.575 -11.796 1.612 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.051 -10.992 1.297 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.186 -9.488 -0.353 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.711 -10.290 -0.034 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.588 -8.212 1.269 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.593 -9.587 2.357 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.114 -9.451 2.567 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.079 -8.109 1.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.010 -7.347 3.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.444 -6.827 2.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.477 -8.128 4.061 1.00 0.00 H new ATOM 149 N LYS A 10 -2.573 -14.622 0.125 1.00 0.00 N ATOM 150 CA LYS A 10 -1.873 -15.848 0.493 1.00 0.00 C ATOM 151 C LYS A 10 -0.862 -16.224 -0.583 1.00 0.00 C ATOM 152 O LYS A 10 0.125 -16.898 -0.289 1.00 0.00 O ATOM 153 CB LYS A 10 -2.883 -16.979 0.705 1.00 0.00 C ATOM 154 CG LYS A 10 -3.566 -17.409 -0.591 1.00 0.00 C ATOM 155 CD LYS A 10 -4.666 -18.412 -0.251 1.00 0.00 C ATOM 156 CE LYS A 10 -5.583 -18.548 -1.461 1.00 0.00 C ATOM 157 NZ LYS A 10 -6.653 -19.532 -1.217 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.558 -14.754 -0.106 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.332 -15.683 1.425 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.375 -17.837 1.145 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.640 -16.656 1.420 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.988 -16.543 -1.102 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.841 -17.858 -1.270 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.232 -19.378 0.007 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.232 -18.075 0.618 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.024 -17.579 -1.696 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.999 -18.851 -2.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.260 -19.601 -2.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.231 -20.461 -1.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.224 -19.229 -0.403 1.00 0.00 H new ATOM 171 N LEU A 11 -1.097 -15.793 -1.828 1.00 0.00 N ATOM 172 CA LEU A 11 -0.162 -16.028 -2.918 1.00 0.00 C ATOM 173 C LEU A 11 0.895 -14.928 -2.922 1.00 0.00 C ATOM 174 O LEU A 11 2.072 -15.190 -3.157 1.00 0.00 O ATOM 175 CB LEU A 11 -0.932 -16.055 -4.242 1.00 0.00 C ATOM 176 CG LEU A 11 -0.006 -16.187 -5.454 1.00 0.00 C ATOM 177 CD1 LEU A 11 0.771 -17.502 -5.420 1.00 0.00 C ATOM 178 CD2 LEU A 11 -0.837 -16.144 -6.735 1.00 0.00 C ATOM 0 H LEU A 11 -1.934 -15.277 -2.100 1.00 0.00 H new ATOM 0 HA LEU A 11 0.339 -16.987 -2.787 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.635 -16.888 -4.233 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.520 -15.142 -4.336 1.00 0.00 H new ATOM 0 HG LEU A 11 0.703 -15.360 -5.427 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.419 -17.564 -6.294 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.377 -17.543 -4.515 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.072 -18.338 -5.426 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.179 -16.238 -7.599 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.552 -16.967 -6.733 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.374 -15.197 -6.789 1.00 0.00 H new ATOM 190 N THR A 12 0.482 -13.687 -2.656 1.00 0.00 N ATOM 191 CA THR A 12 1.415 -12.569 -2.622 1.00 0.00 C ATOM 192 C THR A 12 2.439 -12.641 -1.494 1.00 0.00 C ATOM 193 O THR A 12 3.544 -12.122 -1.634 1.00 0.00 O ATOM 194 CB THR A 12 0.697 -11.216 -2.675 1.00 0.00 C ATOM 195 OG1 THR A 12 0.340 -10.801 -1.374 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.559 -11.270 -3.545 1.00 0.00 C ATOM 0 H THR A 12 -0.488 -13.436 -2.463 1.00 0.00 H new ATOM 0 HA THR A 12 2.002 -12.660 -3.536 1.00 0.00 H new ATOM 0 HB THR A 12 1.391 -10.502 -3.118 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.026 -11.573 -0.859 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.037 -10.290 -3.555 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.285 -11.551 -4.562 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.251 -12.007 -3.139 1.00 0.00 H new ATOM 204 N LYS A 13 2.082 -13.289 -0.381 1.00 0.00 N ATOM 205 CA LYS A 13 2.999 -13.479 0.734 1.00 0.00 C ATOM 206 C LYS A 13 4.189 -14.341 0.309 1.00 0.00 C ATOM 207 O LYS A 13 5.279 -14.208 0.862 1.00 0.00 O ATOM 208 CB LYS A 13 2.226 -14.115 1.893 1.00 0.00 C ATOM 209 CG LYS A 13 3.104 -14.422 3.111 1.00 0.00 C ATOM 210 CD LYS A 13 3.745 -13.155 3.680 1.00 0.00 C ATOM 211 CE LYS A 13 4.536 -13.508 4.940 1.00 0.00 C ATOM 212 NZ LYS A 13 5.190 -12.314 5.505 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.156 -13.691 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 13 3.402 -12.520 1.058 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.420 -13.445 2.194 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.761 -15.038 1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.502 -14.903 3.882 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.884 -15.129 2.828 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.404 -12.703 2.938 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.976 -12.419 3.914 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.869 -13.947 5.682 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.288 -14.261 4.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.720 -12.580 6.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.843 -11.911 4.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.468 -11.607 5.752 1.00 0.00 H new ATOM 226 N ALA A 14 3.982 -15.223 -0.676 1.00 0.00 N ATOM 227 CA ALA A 14 5.050 -16.053 -1.210 1.00 0.00 C ATOM 228 C ALA A 14 5.810 -15.324 -2.319 1.00 0.00 C ATOM 229 O ALA A 14 6.998 -15.563 -2.508 1.00 0.00 O ATOM 230 CB ALA A 14 4.443 -17.349 -1.746 1.00 0.00 C ATOM 0 H ALA A 14 3.075 -15.375 -1.117 1.00 0.00 H new ATOM 0 HA ALA A 14 5.762 -16.277 -0.415 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.234 -17.981 -2.150 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.935 -17.875 -0.937 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.726 -17.117 -2.534 1.00 0.00 H new ATOM 236 N ILE A 15 5.135 -14.431 -3.054 1.00 0.00 N ATOM 237 CA ILE A 15 5.763 -13.697 -4.149 1.00 0.00 C ATOM 238 C ILE A 15 6.707 -12.620 -3.622 1.00 0.00 C ATOM 239 O ILE A 15 7.761 -12.382 -4.209 1.00 0.00 O ATOM 240 CB ILE A 15 4.671 -13.100 -5.045 1.00 0.00 C ATOM 241 CG1 ILE A 15 3.973 -14.241 -5.800 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.261 -12.093 -6.038 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.701 -13.772 -6.502 1.00 0.00 C ATOM 0 H ILE A 15 4.152 -14.202 -2.906 1.00 0.00 H new ATOM 0 HA ILE A 15 6.369 -14.383 -4.741 1.00 0.00 H new ATOM 0 HB ILE A 15 3.951 -12.568 -4.423 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.659 -14.661 -6.536 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.727 -15.040 -5.101 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.464 -11.686 -6.660 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.744 -11.283 -5.491 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.995 -12.593 -6.670 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.242 -14.612 -7.023 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.003 -13.377 -5.764 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.949 -12.991 -7.221 1.00 0.00 H new ATOM 255 N LEU A 16 6.348 -11.965 -2.517 1.00 0.00 N ATOM 256 CA LEU A 16 7.203 -10.944 -1.927 1.00 0.00 C ATOM 257 C LEU A 16 8.477 -11.575 -1.359 1.00 0.00 C ATOM 258 O LEU A 16 9.436 -10.859 -1.080 1.00 0.00 O ATOM 259 CB LEU A 16 6.429 -10.196 -0.837 1.00 0.00 C ATOM 260 CG LEU A 16 5.774 -8.916 -1.377 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.747 -9.202 -2.468 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.072 -8.188 -0.232 1.00 0.00 C ATOM 0 H LEU A 16 5.474 -12.125 -2.017 1.00 0.00 H new ATOM 0 HA LEU A 16 7.499 -10.233 -2.698 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.662 -10.850 -0.423 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.105 -9.942 -0.021 1.00 0.00 H new ATOM 0 HG LEU A 16 6.566 -8.305 -1.810 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.314 -8.264 -2.815 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.233 -9.708 -3.302 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.959 -9.839 -2.067 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.606 -7.279 -0.611 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.308 -8.836 0.197 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.801 -7.929 0.536 1.00 0.00 H new ATOM 274 N ALA A 17 8.499 -12.902 -1.188 1.00 0.00 N ATOM 275 CA ALA A 17 9.698 -13.607 -0.760 1.00 0.00 C ATOM 276 C ALA A 17 10.584 -13.946 -1.959 1.00 0.00 C ATOM 277 O ALA A 17 11.783 -14.172 -1.791 1.00 0.00 O ATOM 278 CB ALA A 17 9.291 -14.886 -0.030 1.00 0.00 C ATOM 0 H ALA A 17 7.692 -13.506 -1.342 1.00 0.00 H new ATOM 0 HA ALA A 17 10.269 -12.965 -0.089 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.184 -15.420 0.294 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.685 -14.632 0.840 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.713 -15.520 -0.702 1.00 0.00 H new ATOM 284 N VAL A 18 10.004 -13.988 -3.162 1.00 0.00 N ATOM 285 CA VAL A 18 10.748 -14.298 -4.376 1.00 0.00 C ATOM 286 C VAL A 18 11.362 -13.011 -4.927 1.00 0.00 C ATOM 287 O VAL A 18 12.450 -13.043 -5.496 1.00 0.00 O ATOM 288 CB VAL A 18 9.793 -14.926 -5.400 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.456 -15.067 -6.771 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.366 -16.316 -4.928 1.00 0.00 C ATOM 0 H VAL A 18 9.012 -13.809 -3.317 1.00 0.00 H new ATOM 0 HA VAL A 18 11.549 -15.005 -4.163 1.00 0.00 H new ATOM 0 HB VAL A 18 8.929 -14.267 -5.489 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.751 -15.515 -7.472 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.753 -14.083 -7.134 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.337 -15.703 -6.685 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.688 -16.756 -5.659 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.246 -16.950 -4.821 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.859 -16.234 -3.967 1.00 0.00 H new