USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 121 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.614) USER MOD Single : A 15 LYS NZ :NH3+ -146:sc= -0.218 (180deg=-1.19!) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 8 12.957 -2.033 1.222 1.00 0.00 N ATOM 127 CA LEU A 8 14.155 -2.430 0.500 1.00 0.00 C ATOM 128 C LEU A 8 15.208 -1.334 0.587 1.00 0.00 C ATOM 129 O LEU A 8 16.409 -1.606 0.568 1.00 0.00 O ATOM 130 CB LEU A 8 13.813 -2.696 -0.965 1.00 0.00 C ATOM 131 CG LEU A 8 12.801 -3.852 -1.063 1.00 0.00 C ATOM 132 CD1 LEU A 8 11.654 -3.468 -2.003 1.00 0.00 C ATOM 133 CD2 LEU A 8 13.503 -5.092 -1.616 1.00 0.00 C ATOM 0 HA LEU A 8 14.551 -3.340 0.950 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.397 -1.797 -1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.718 -2.945 -1.520 1.00 0.00 H new ATOM 0 HG LEU A 8 12.401 -4.059 -0.071 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.943 -4.292 -2.066 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.149 -2.582 -1.618 1.00 0.00 H new ATOM 0 HD13 LEU A 8 12.052 -3.256 -2.995 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.789 -5.913 -1.687 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.903 -4.873 -2.606 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.318 -5.376 -0.950 1.00 0.00 H new ATOM 145 N LEU A 9 14.751 -0.092 0.680 1.00 0.00 N ATOM 146 CA LEU A 9 15.664 1.044 0.758 1.00 0.00 C ATOM 147 C LEU A 9 16.629 0.876 1.922 1.00 0.00 C ATOM 148 O LEU A 9 17.808 1.224 1.816 1.00 0.00 O ATOM 149 CB LEU A 9 14.868 2.343 0.924 1.00 0.00 C ATOM 150 CG LEU A 9 15.627 3.508 0.268 1.00 0.00 C ATOM 151 CD1 LEU A 9 14.650 4.441 -0.455 1.00 0.00 C ATOM 152 CD2 LEU A 9 16.367 4.307 1.339 1.00 0.00 C ATOM 0 H LEU A 9 13.762 0.155 0.703 1.00 0.00 H new ATOM 0 HA LEU A 9 16.240 1.090 -0.166 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.883 2.237 0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 9 14.710 2.550 1.982 1.00 0.00 H new ATOM 0 HG LEU A 9 16.336 3.098 -0.451 1.00 0.00 H new ATOM 0 HD11 LEU A 9 15.202 5.261 -0.914 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.119 3.884 -1.227 1.00 0.00 H new ATOM 0 HD13 LEU A 9 13.933 4.843 0.261 1.00 0.00 H new ATOM 0 HD21 LEU A 9 16.904 5.132 0.871 1.00 0.00 H new ATOM 0 HD22 LEU A 9 15.650 4.702 2.058 1.00 0.00 H new ATOM 0 HD23 LEU A 9 17.076 3.658 1.853 1.00 0.00 H new ATOM 164 N LYS A 10 16.133 0.329 3.027 1.00 0.00 N ATOM 165 CA LYS A 10 16.974 0.111 4.198 1.00 0.00 C ATOM 166 C LYS A 10 18.133 -0.799 3.832 1.00 0.00 C ATOM 167 O LYS A 10 19.223 -0.682 4.386 1.00 0.00 O ATOM 168 CB LYS A 10 16.173 -0.536 5.331 1.00 0.00 C ATOM 169 CG LYS A 10 14.726 -0.028 5.315 1.00 0.00 C ATOM 170 CD LYS A 10 14.080 -0.242 6.687 1.00 0.00 C ATOM 171 CE LYS A 10 14.065 -1.738 7.030 1.00 0.00 C ATOM 172 NZ LYS A 10 12.662 -2.210 7.207 1.00 0.00 N1+ ATOM 0 H LYS A 10 15.164 0.031 3.136 1.00 0.00 H new ATOM 0 HA LYS A 10 17.347 1.078 4.535 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.186 -1.620 5.222 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.636 -0.306 6.291 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.706 1.031 5.056 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.156 -0.554 4.549 1.00 0.00 H new ATOM 0 HD2 LYS A 10 14.632 0.309 7.448 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.063 0.150 6.685 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.550 -2.306 6.236 1.00 0.00 H new ATOM 0 HE3 LYS A 10 14.634 -1.915 7.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.663 -3.224 7.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.212 -1.679 7.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.131 -2.057 6.326 1.00 0.00 H new ATOM 186 N LYS A 11 17.884 -1.704 2.893 1.00 0.00 N ATOM 187 CA LYS A 11 18.907 -2.629 2.447 1.00 0.00 C ATOM 188 C LYS A 11 19.793 -1.960 1.409 1.00 0.00 C ATOM 189 O LYS A 11 21.024 -2.023 1.486 1.00 0.00 O ATOM 190 CB LYS A 11 18.273 -3.887 1.834 1.00 0.00 C ATOM 191 CG LYS A 11 17.864 -4.856 2.946 1.00 0.00 C ATOM 192 CD LYS A 11 16.540 -4.396 3.575 1.00 0.00 C ATOM 193 CE LYS A 11 16.505 -4.803 5.051 1.00 0.00 C ATOM 194 NZ LYS A 11 16.909 -6.229 5.185 1.00 0.00 N1+ ATOM 0 H LYS A 11 16.982 -1.813 2.429 1.00 0.00 H new ATOM 0 HA LYS A 11 19.505 -2.919 3.311 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.402 -3.613 1.239 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.980 -4.370 1.160 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.755 -5.863 2.542 1.00 0.00 H new ATOM 0 HG3 LYS A 11 18.643 -4.900 3.707 1.00 0.00 H new ATOM 0 HD2 LYS A 11 16.438 -3.315 3.483 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.699 -4.842 3.044 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.176 -4.168 5.630 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.503 -4.659 5.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.500 -6.625 6.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.564 -6.766 4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 17.946 -6.293 5.229 1.00 0.00 H new ATOM 208 N LEU A 12 19.157 -1.322 0.433 1.00 0.00 N ATOM 209 CA LEU A 12 19.889 -0.645 -0.632 1.00 0.00 C ATOM 210 C LEU A 12 20.892 0.345 -0.054 1.00 0.00 C ATOM 211 O LEU A 12 22.003 0.478 -0.564 1.00 0.00 O ATOM 212 CB LEU A 12 18.921 0.101 -1.557 1.00 0.00 C ATOM 213 CG LEU A 12 17.913 -0.879 -2.162 1.00 0.00 C ATOM 214 CD1 LEU A 12 16.778 -0.102 -2.831 1.00 0.00 C ATOM 215 CD2 LEU A 12 18.607 -1.755 -3.209 1.00 0.00 C ATOM 0 H LEU A 12 18.142 -1.259 0.357 1.00 0.00 H new ATOM 0 HA LEU A 12 20.425 -1.404 -1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.396 0.876 -0.999 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.476 0.601 -2.351 1.00 0.00 H new ATOM 0 HG LEU A 12 17.509 -1.509 -1.369 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.062 -0.802 -3.261 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.277 0.520 -2.090 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.185 0.530 -3.620 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.886 -2.451 -3.637 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.015 -1.124 -3.999 1.00 0.00 H new ATOM 0 HD23 LEU A 12 19.415 -2.314 -2.738 1.00 0.00 H new ATOM 227 N ARG A 13 20.500 1.042 1.008 1.00 0.00 N ATOM 228 CA ARG A 13 21.386 2.021 1.621 1.00 0.00 C ATOM 229 C ARG A 13 22.663 1.343 2.098 1.00 0.00 C ATOM 230 O ARG A 13 23.730 1.953 2.120 1.00 0.00 O ATOM 231 CB ARG A 13 20.679 2.736 2.787 1.00 0.00 C ATOM 232 CG ARG A 13 20.777 1.913 4.081 1.00 0.00 C ATOM 233 CD ARG A 13 22.051 2.285 4.853 1.00 0.00 C ATOM 234 NE ARG A 13 22.132 3.730 5.064 1.00 0.00 N ATOM 235 CZ ARG A 13 23.002 4.493 4.400 1.00 0.00 C ATOM 236 NH1 ARG A 13 23.071 5.766 4.662 1.00 0.00 N1+ ATOM 237 NH2 ARG A 13 23.765 3.982 3.469 1.00 0.00 N ATOM 0 H ARG A 13 19.588 0.949 1.455 1.00 0.00 H new ATOM 0 HA ARG A 13 21.649 2.771 0.875 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.128 3.717 2.942 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.631 2.900 2.535 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.900 2.095 4.703 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.785 0.849 3.844 1.00 0.00 H new ATOM 0 HD2 ARG A 13 22.061 1.772 5.815 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.927 1.945 4.301 1.00 0.00 H new ATOM 0 HE ARG A 13 21.505 4.167 5.739 1.00 0.00 H new ATOM 0 HH11 ARG A 13 22.462 6.174 5.371 1.00 0.00 H new ATOM 0 HH12 ARG A 13 23.734 6.355 4.158 1.00 0.00 H new ATOM 0 HH21 ARG A 13 23.699 2.989 3.243 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.426 4.576 2.969 1.00 0.00 H new ATOM 251 N LEU A 14 22.558 0.081 2.487 1.00 0.00 N ATOM 252 CA LEU A 14 23.730 -0.644 2.947 1.00 0.00 C ATOM 253 C LEU A 14 24.633 -0.991 1.772 1.00 0.00 C ATOM 254 O LEU A 14 25.857 -0.993 1.892 1.00 0.00 O ATOM 255 CB LEU A 14 23.318 -1.943 3.652 1.00 0.00 C ATOM 256 CG LEU A 14 22.065 -1.721 4.498 1.00 0.00 C ATOM 257 CD1 LEU A 14 21.610 -3.053 5.093 1.00 0.00 C ATOM 258 CD2 LEU A 14 22.373 -0.740 5.625 1.00 0.00 C ATOM 0 H LEU A 14 21.689 -0.453 2.494 1.00 0.00 H new ATOM 0 HA LEU A 14 24.266 -0.003 3.647 1.00 0.00 H new ATOM 0 HB2 LEU A 14 23.131 -2.721 2.912 1.00 0.00 H new ATOM 0 HB3 LEU A 14 24.133 -2.294 4.285 1.00 0.00 H new ATOM 0 HG LEU A 14 21.273 -1.312 3.870 1.00 0.00 H new ATOM 0 HD11 LEU A 14 20.716 -2.895 5.697 1.00 0.00 H new ATOM 0 HD12 LEU A 14 21.386 -3.753 4.288 1.00 0.00 H new ATOM 0 HD13 LEU A 14 22.403 -3.462 5.719 1.00 0.00 H new ATOM 0 HD21 LEU A 14 21.477 -0.584 6.226 1.00 0.00 H new ATOM 0 HD22 LEU A 14 23.166 -1.145 6.253 1.00 0.00 H new ATOM 0 HD23 LEU A 14 22.696 0.211 5.201 1.00 0.00 H new ATOM 270 N LYS A 15 24.016 -1.327 0.650 1.00 0.00 N ATOM 271 CA LYS A 15 24.769 -1.735 -0.534 1.00 0.00 C ATOM 272 C LYS A 15 25.478 -0.574 -1.230 1.00 0.00 C ATOM 273 O LYS A 15 26.623 -0.729 -1.656 1.00 0.00 O ATOM 274 CB LYS A 15 23.832 -2.435 -1.526 1.00 0.00 C ATOM 275 CG LYS A 15 23.802 -3.944 -1.225 1.00 0.00 C ATOM 276 CD LYS A 15 22.946 -4.221 0.021 1.00 0.00 C ATOM 277 CE LYS A 15 23.828 -4.773 1.156 1.00 0.00 C ATOM 278 NZ LYS A 15 24.543 -5.990 0.682 1.00 0.00 N1+ ATOM 0 H LYS A 15 23.003 -1.327 0.531 1.00 0.00 H new ATOM 0 HA LYS A 15 25.546 -2.418 -0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 15 22.828 -2.018 -1.450 1.00 0.00 H new ATOM 0 HB3 LYS A 15 24.172 -2.264 -2.547 1.00 0.00 H new ATOM 0 HG2 LYS A 15 23.397 -4.485 -2.081 1.00 0.00 H new ATOM 0 HG3 LYS A 15 24.816 -4.311 -1.067 1.00 0.00 H new ATOM 0 HD2 LYS A 15 22.454 -3.304 0.345 1.00 0.00 H new ATOM 0 HD3 LYS A 15 22.160 -4.936 -0.220 1.00 0.00 H new ATOM 0 HE2 LYS A 15 24.546 -4.017 1.473 1.00 0.00 H new ATOM 0 HE3 LYS A 15 23.214 -5.014 2.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 24.649 -6.660 1.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 23.997 -6.438 -0.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 25.483 -5.724 0.326 1.00 0.00 H new ATOM 292 N ILE A 16 24.830 0.581 -1.351 1.00 0.00 N ATOM 293 CA ILE A 16 25.474 1.704 -2.013 1.00 0.00 C ATOM 294 C ILE A 16 26.567 2.262 -1.118 1.00 0.00 C ATOM 295 O ILE A 16 27.508 2.903 -1.583 1.00 0.00 O ATOM 296 CB ILE A 16 24.449 2.796 -2.397 1.00 0.00 C ATOM 297 CG1 ILE A 16 24.569 4.020 -1.475 1.00 0.00 C ATOM 298 CG2 ILE A 16 23.019 2.252 -2.329 1.00 0.00 C ATOM 299 CD1 ILE A 16 24.069 3.671 -0.074 1.00 0.00 C ATOM 0 H ILE A 16 23.886 0.759 -1.009 1.00 0.00 H new ATOM 0 HA ILE A 16 25.924 1.353 -2.941 1.00 0.00 H new ATOM 0 HB ILE A 16 24.670 3.100 -3.420 1.00 0.00 H new ATOM 0 HG12 ILE A 16 25.607 4.350 -1.428 1.00 0.00 H new ATOM 0 HG13 ILE A 16 23.989 4.849 -1.881 1.00 0.00 H new ATOM 0 HG21 ILE A 16 22.317 3.039 -2.603 1.00 0.00 H new ATOM 0 HG22 ILE A 16 22.915 1.416 -3.020 1.00 0.00 H new ATOM 0 HG23 ILE A 16 22.806 1.914 -1.315 1.00 0.00 H new ATOM 0 HD11 ILE A 16 24.158 4.544 0.572 1.00 0.00 H new ATOM 0 HD12 ILE A 16 23.025 3.363 -0.127 1.00 0.00 H new ATOM 0 HD13 ILE A 16 24.667 2.856 0.333 1.00 0.00 H new ATOM 311 N ALA A 17 26.433 2.006 0.173 1.00 0.00 N ATOM 312 CA ALA A 17 27.407 2.478 1.142 1.00 0.00 C ATOM 313 C ALA A 17 28.466 1.410 1.399 1.00 0.00 C ATOM 314 O ALA A 17 29.530 1.695 1.948 1.00 0.00 O ATOM 315 CB ALA A 17 26.698 2.813 2.448 1.00 0.00 C ATOM 0 H ALA A 17 25.660 1.475 0.573 1.00 0.00 H new ATOM 0 HA ALA A 17 27.896 3.368 0.745 1.00 0.00 H new ATOM 0 HB1 ALA A 17 27.427 3.167 3.177 1.00 0.00 H new ATOM 0 HB2 ALA A 17 25.955 3.591 2.270 1.00 0.00 H new ATOM 0 HB3 ALA A 17 26.204 1.921 2.833 1.00 0.00 H new ATOM 321 N PHE A 18 28.164 0.182 0.996 1.00 0.00 N ATOM 322 CA PHE A 18 29.092 -0.932 1.184 1.00 0.00 C ATOM 323 C PHE A 18 30.377 -0.676 0.410 1.00 0.00 C ATOM 324 O PHE A 18 31.379 -1.360 0.608 1.00 0.00 O ATOM 325 CB PHE A 18 28.451 -2.236 0.695 1.00 0.00 C ATOM 326 CG PHE A 18 29.305 -3.413 1.105 1.00 0.00 C ATOM 327 CD1 PHE A 18 29.406 -3.779 2.458 1.00 0.00 C ATOM 328 CD2 PHE A 18 29.995 -4.146 0.131 1.00 0.00 C ATOM 329 CE1 PHE A 18 30.195 -4.874 2.827 1.00 0.00 C ATOM 330 CE2 PHE A 18 30.785 -5.238 0.504 1.00 0.00 C ATOM 331 CZ PHE A 18 30.884 -5.602 1.851 1.00 0.00 C ATOM 0 H PHE A 18 27.288 -0.070 0.538 1.00 0.00 H new ATOM 0 HA PHE A 18 29.323 -1.020 2.245 1.00 0.00 H new ATOM 0 HB2 PHE A 18 27.450 -2.339 1.113 1.00 0.00 H new ATOM 0 HB3 PHE A 18 28.343 -2.214 -0.389 1.00 0.00 H new ATOM 0 HD1 PHE A 18 28.876 -3.216 3.212 1.00 0.00 H new ATOM 0 HD2 PHE A 18 29.917 -3.867 -0.910 1.00 0.00 H new ATOM 0 HE1 PHE A 18 30.272 -5.157 3.866 1.00 0.00 H new ATOM 0 HE2 PHE A 18 31.319 -5.800 -0.248 1.00 0.00 H new ATOM 0 HZ PHE A 18 31.493 -6.446 2.138 1.00 0.00 H new