USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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 Set 1.1: A 18 LYS NZ :NH3+ 158:sc= -0.0556 (180deg=0) USER MOD Set 1.2: A 19 LYS NZ :NH3+ -172:sc= -0.461 (180deg=-0.595) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 123 N VAL A 9 2.351 1.295 0.379 1.00 0.00 N ATOM 124 CA VAL A 9 1.366 1.008 -0.655 1.00 0.00 C ATOM 125 C VAL A 9 0.593 -0.254 -0.305 1.00 0.00 C ATOM 126 O VAL A 9 -0.620 -0.324 -0.492 1.00 0.00 O ATOM 127 CB VAL A 9 2.020 0.835 -2.038 1.00 0.00 C ATOM 128 CG1 VAL A 9 0.958 0.610 -3.104 1.00 0.00 C ATOM 129 CG2 VAL A 9 2.876 2.044 -2.380 1.00 0.00 C ATOM 0 HA VAL A 9 0.688 1.860 -0.703 1.00 0.00 H new ATOM 0 HB VAL A 9 2.666 -0.042 -2.006 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.437 0.490 -4.075 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.389 -0.289 -2.866 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.286 1.468 -3.135 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.330 1.903 -3.361 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.253 2.939 -2.393 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.660 2.159 -1.631 1.00 0.00 H new ATOM 139 N GLY A 10 1.307 -1.245 0.226 1.00 0.00 N ATOM 140 CA GLY A 10 0.672 -2.486 0.616 1.00 0.00 C ATOM 141 C GLY A 10 -0.359 -2.259 1.698 1.00 0.00 C ATOM 142 O GLY A 10 -1.350 -2.982 1.790 1.00 0.00 O ATOM 0 H GLY A 10 2.313 -1.207 0.391 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.197 -2.942 -0.252 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.427 -3.187 0.971 1.00 0.00 H new ATOM 146 N SER A 11 -0.133 -1.229 2.506 1.00 0.00 N ATOM 147 CA SER A 11 -1.057 -0.886 3.574 1.00 0.00 C ATOM 148 C SER A 11 -2.254 -0.161 2.987 1.00 0.00 C ATOM 149 O SER A 11 -3.403 -0.466 3.309 1.00 0.00 O ATOM 150 CB SER A 11 -0.368 -0.020 4.631 1.00 0.00 C ATOM 151 OG SER A 11 -0.664 -0.479 5.939 1.00 0.00 O ATOM 0 H SER A 11 0.682 -0.619 2.440 1.00 0.00 H new ATOM 0 HA SER A 11 -1.394 -1.801 4.062 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.710 -0.036 4.472 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.691 1.016 4.524 1.00 0.00 H new ATOM 0 HG SER A 11 -0.211 0.090 6.596 1.00 0.00 H new ATOM 157 N ALA A 12 -1.975 0.776 2.087 1.00 0.00 N ATOM 158 CA ALA A 12 -3.026 1.516 1.414 1.00 0.00 C ATOM 159 C ALA A 12 -3.717 0.621 0.392 1.00 0.00 C ATOM 160 O ALA A 12 -4.744 0.983 -0.183 1.00 0.00 O ATOM 161 CB ALA A 12 -2.464 2.763 0.749 1.00 0.00 C ATOM 0 H ALA A 12 -1.029 1.038 1.810 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.761 1.834 2.153 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.269 3.303 0.250 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.010 3.405 1.504 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.710 2.476 0.016 1.00 0.00 H new ATOM 167 N LEU A 13 -3.140 -0.559 0.188 1.00 0.00 N ATOM 168 CA LEU A 13 -3.675 -1.537 -0.741 1.00 0.00 C ATOM 169 C LEU A 13 -4.929 -2.180 -0.161 1.00 0.00 C ATOM 170 O LEU A 13 -5.825 -2.585 -0.898 1.00 0.00 O ATOM 171 CB LEU A 13 -2.601 -2.594 -1.053 1.00 0.00 C ATOM 172 CG LEU A 13 -2.803 -3.971 -0.408 1.00 0.00 C ATOM 173 CD1 LEU A 13 -3.911 -4.742 -1.116 1.00 0.00 C ATOM 174 CD2 LEU A 13 -1.504 -4.766 -0.428 1.00 0.00 C ATOM 0 H LEU A 13 -2.289 -0.860 0.664 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.952 -1.042 -1.672 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.552 -2.725 -2.134 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.634 -2.205 -0.735 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.101 -3.821 0.630 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.037 -5.715 -0.642 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.844 -4.182 -1.049 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.646 -4.880 -2.164 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.666 -5.740 0.034 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.177 -4.903 -1.459 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.738 -4.225 0.127 1.00 0.00 H new ATOM 186 N GLY A 14 -4.993 -2.252 1.166 1.00 0.00 N ATOM 187 CA GLY A 14 -6.152 -2.825 1.815 1.00 0.00 C ATOM 188 C GLY A 14 -7.228 -1.786 2.001 1.00 0.00 C ATOM 189 O GLY A 14 -8.420 -2.094 1.996 1.00 0.00 O ATOM 0 H GLY A 14 -4.264 -1.924 1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.537 -3.652 1.218 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.866 -3.237 2.783 1.00 0.00 H new ATOM 193 N GLY A 15 -6.791 -0.542 2.153 1.00 0.00 N ATOM 194 CA GLY A 15 -7.709 0.555 2.327 1.00 0.00 C ATOM 195 C GLY A 15 -8.369 0.965 1.025 1.00 0.00 C ATOM 196 O GLY A 15 -9.521 1.391 1.013 1.00 0.00 O ATOM 0 H GLY A 15 -5.806 -0.277 2.158 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.476 0.273 3.048 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.176 1.409 2.746 1.00 0.00 H new ATOM 200 N LEU A 16 -7.639 0.824 -0.078 1.00 0.00 N ATOM 201 CA LEU A 16 -8.161 1.171 -1.391 1.00 0.00 C ATOM 202 C LEU A 16 -9.105 0.087 -1.888 1.00 0.00 C ATOM 203 O LEU A 16 -9.926 0.313 -2.777 1.00 0.00 O ATOM 204 CB LEU A 16 -7.015 1.355 -2.386 1.00 0.00 C ATOM 205 CG LEU A 16 -7.447 1.675 -3.819 1.00 0.00 C ATOM 206 CD1 LEU A 16 -6.487 2.665 -4.459 1.00 0.00 C ATOM 207 CD2 LEU A 16 -7.534 0.402 -4.647 1.00 0.00 C ATOM 0 H LEU A 16 -6.682 0.471 -0.086 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.711 2.108 -1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.370 2.158 -2.029 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.415 0.445 -2.398 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.436 2.131 -3.785 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.811 2.880 -5.477 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.476 3.588 -3.879 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.484 2.238 -4.480 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.843 0.649 -5.663 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.558 -0.083 -4.672 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.264 -0.273 -4.200 1.00 0.00 H new ATOM 219 N LEU A 17 -8.974 -1.092 -1.298 1.00 0.00 N ATOM 220 CA LEU A 17 -9.792 -2.229 -1.653 1.00 0.00 C ATOM 221 C LEU A 17 -11.191 -2.083 -1.082 1.00 0.00 C ATOM 222 O LEU A 17 -12.137 -2.713 -1.552 1.00 0.00 O ATOM 223 CB LEU A 17 -9.158 -3.529 -1.157 1.00 0.00 C ATOM 224 CG LEU A 17 -8.010 -4.065 -2.018 1.00 0.00 C ATOM 225 CD1 LEU A 17 -7.182 -5.073 -1.237 1.00 0.00 C ATOM 226 CD2 LEU A 17 -8.544 -4.695 -3.295 1.00 0.00 C ATOM 0 H LEU A 17 -8.296 -1.281 -0.560 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.860 -2.267 -2.740 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.788 -3.371 -0.144 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.933 -4.293 -1.097 1.00 0.00 H new ATOM 0 HG LEU A 17 -7.369 -3.226 -2.290 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.371 -5.443 -1.865 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.765 -4.593 -0.351 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.815 -5.907 -0.934 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.712 -5.069 -3.892 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.210 -5.520 -3.043 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.094 -3.948 -3.867 1.00 0.00 H new ATOM 238 N LYS A 18 -11.307 -1.268 -0.042 1.00 0.00 N ATOM 239 CA LYS A 18 -12.578 -1.064 0.614 1.00 0.00 C ATOM 240 C LYS A 18 -13.610 -0.460 -0.339 1.00 0.00 C ATOM 241 O LYS A 18 -14.736 -0.949 -0.431 1.00 0.00 O ATOM 242 CB LYS A 18 -12.390 -0.215 1.889 1.00 0.00 C ATOM 243 CG LYS A 18 -12.976 1.192 1.836 1.00 0.00 C ATOM 244 CD LYS A 18 -11.946 2.247 2.204 1.00 0.00 C ATOM 245 CE LYS A 18 -11.632 3.149 1.019 1.00 0.00 C ATOM 246 NZ LYS A 18 -12.233 4.502 1.187 1.00 0.00 N ATOM 0 H LYS A 18 -10.532 -0.740 0.361 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.972 -2.034 0.917 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.841 -0.746 2.727 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.323 -0.137 2.098 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.357 1.390 0.834 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.824 1.258 2.518 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.318 2.849 3.033 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.032 1.762 2.547 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.552 3.241 0.907 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.010 2.693 0.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.721 5.185 0.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.233 4.476 0.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.165 4.791 2.184 1.00 0.00 H new ATOM 260 N LYS A 19 -13.226 0.598 -1.049 1.00 0.00 N ATOM 261 CA LYS A 19 -14.135 1.248 -1.988 1.00 0.00 C ATOM 262 C LYS A 19 -13.993 0.656 -3.388 1.00 0.00 C ATOM 263 O LYS A 19 -14.806 0.921 -4.274 1.00 0.00 O ATOM 264 CB LYS A 19 -13.890 2.764 -2.002 1.00 0.00 C ATOM 265 CG LYS A 19 -13.038 3.252 -3.162 1.00 0.00 C ATOM 266 CD LYS A 19 -11.698 2.540 -3.216 1.00 0.00 C ATOM 267 CE LYS A 19 -10.726 3.037 -2.163 1.00 0.00 C ATOM 268 NZ LYS A 19 -10.968 4.456 -1.775 1.00 0.00 N ATOM 0 H LYS A 19 -12.299 1.020 -0.993 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.158 1.068 -1.657 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.852 3.275 -2.034 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.408 3.050 -1.067 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.573 3.092 -4.098 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.876 4.326 -3.067 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.855 1.470 -3.083 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.258 2.677 -4.204 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.802 2.405 -1.278 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.708 2.937 -2.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.197 4.783 -1.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.003 5.048 -2.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.873 4.528 -1.267 1.00 0.00 H new ATOM 282 N ILE A 20 -12.937 -0.128 -3.579 1.00 0.00 N ATOM 283 CA ILE A 20 -12.658 -0.745 -4.868 1.00 0.00 C ATOM 284 C ILE A 20 -13.894 -1.443 -5.438 1.00 0.00 C ATOM 285 O ILE A 20 -14.565 -2.171 -4.677 1.00 0.00 O ATOM 286 CB ILE A 20 -11.485 -1.746 -4.757 1.00 0.00 C ATOM 287 CG1 ILE A 20 -10.687 -1.782 -6.065 1.00 0.00 C ATOM 288 CG2 ILE A 20 -11.982 -3.140 -4.387 1.00 0.00 C ATOM 289 CD1 ILE A 20 -11.417 -2.445 -7.213 1.00 0.00 C ATOM 290 OXT ILE A 20 -14.177 -1.253 -6.639 1.00 0.00 O ATOM 0 H ILE A 20 -12.257 -0.351 -2.852 1.00 0.00 H new ATOM 0 HA ILE A 20 -12.375 0.053 -5.554 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.825 -1.407 -3.958 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -10.432 -0.762 -6.351 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -9.749 -2.309 -5.892 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.134 -3.822 -4.316 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -12.496 -3.100 -3.427 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -12.671 -3.496 -5.153 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.786 -2.431 -8.102 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -11.649 -3.477 -6.949 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -12.342 -1.906 -7.416 1.00 0.00 H new