USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.208 X(o=-0.21,f=-0.05) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -142:sc= -0.223 (180deg=-1.26!) USER MOD Single : A 19 LYS NZ :NH3+ -118:sc= 0 (180deg=-0.0146) USER MOD ----------------------------------------------------------------- ATOM 166 N ILE A 10 0.040 -1.525 0.802 1.00 0.00 N ATOM 167 CA ILE A 10 -1.200 -2.125 1.370 1.00 0.00 C ATOM 168 C ILE A 10 -1.945 -1.095 2.221 1.00 0.00 C ATOM 169 O ILE A 10 -3.038 -1.337 2.694 1.00 0.00 O ATOM 170 CB ILE A 10 -0.720 -3.288 2.238 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.348 -4.090 1.487 1.00 0.00 C ATOM 172 CG2 ILE A 10 -1.904 -4.202 2.561 1.00 0.00 C ATOM 173 CD1 ILE A 10 1.023 -5.067 2.450 1.00 0.00 C ATOM 0 HA ILE A 10 -1.890 -2.455 0.593 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.294 -2.896 3.161 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.106 -4.634 0.659 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.089 -3.416 1.057 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.564 -5.032 3.180 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.665 -3.636 3.099 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.328 -4.590 1.635 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.783 -5.638 1.916 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.491 -4.512 3.263 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.277 -5.749 2.858 1.00 0.00 H new ATOM 185 N GLY A 11 -1.360 0.051 2.419 1.00 0.00 N ATOM 186 CA GLY A 11 -2.029 1.101 3.239 1.00 0.00 C ATOM 187 C GLY A 11 -3.362 1.474 2.603 1.00 0.00 C ATOM 188 O GLY A 11 -4.422 1.152 3.104 1.00 0.00 O ATOM 0 H GLY A 11 -0.445 0.308 2.048 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.188 0.737 4.254 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.390 1.981 3.312 1.00 0.00 H new ATOM 192 N LYS A 12 -3.308 2.152 1.501 1.00 0.00 N ATOM 193 CA LYS A 12 -4.560 2.567 0.803 1.00 0.00 C ATOM 194 C LYS A 12 -5.361 1.338 0.360 1.00 0.00 C ATOM 195 O LYS A 12 -6.496 1.446 -0.060 1.00 0.00 O ATOM 196 CB LYS A 12 -4.087 3.368 -0.411 1.00 0.00 C ATOM 197 CG LYS A 12 -5.178 4.354 -0.836 1.00 0.00 C ATOM 198 CD LYS A 12 -4.535 5.664 -1.297 1.00 0.00 C ATOM 199 CE LYS A 12 -4.275 5.606 -2.805 1.00 0.00 C ATOM 200 NZ LYS A 12 -5.280 6.526 -3.409 1.00 0.00 N ATOM 0 H LYS A 12 -2.444 2.443 1.043 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.216 3.151 1.448 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.171 3.907 -0.169 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.852 2.694 -1.235 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.775 3.927 -1.642 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.856 4.543 -0.004 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.189 6.504 -1.063 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.600 5.829 -0.763 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.259 5.922 -3.042 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.390 4.591 -3.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.163 6.538 -4.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.238 6.197 -3.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.142 7.486 -3.034 1.00 0.00 H new ATOM 214 N PHE A 13 -4.784 0.169 0.452 1.00 0.00 N ATOM 215 CA PHE A 13 -5.521 -1.059 0.039 1.00 0.00 C ATOM 216 C PHE A 13 -6.801 -1.196 0.850 1.00 0.00 C ATOM 217 O PHE A 13 -7.895 -1.160 0.324 1.00 0.00 O ATOM 218 CB PHE A 13 -4.564 -2.214 0.340 1.00 0.00 C ATOM 219 CG PHE A 13 -4.940 -3.429 -0.480 1.00 0.00 C ATOM 220 CD1 PHE A 13 -6.218 -3.536 -1.043 1.00 0.00 C ATOM 221 CD2 PHE A 13 -4.003 -4.451 -0.677 1.00 0.00 C ATOM 222 CE1 PHE A 13 -6.558 -4.663 -1.801 1.00 0.00 C ATOM 223 CE2 PHE A 13 -4.343 -5.578 -1.435 1.00 0.00 C ATOM 224 CZ PHE A 13 -5.620 -5.683 -1.997 1.00 0.00 C ATOM 0 H PHE A 13 -3.836 0.013 0.795 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.812 -1.037 -1.011 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.540 -1.916 0.114 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.598 -2.458 1.402 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.942 -2.749 -0.892 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.017 -4.370 -0.244 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.544 -4.745 -2.234 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.620 -6.366 -1.586 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.882 -6.552 -2.583 1.00 0.00 H new ATOM 234 N LEU A 14 -6.667 -1.344 2.128 1.00 0.00 N ATOM 235 CA LEU A 14 -7.876 -1.475 2.990 1.00 0.00 C ATOM 236 C LEU A 14 -8.819 -0.307 2.717 1.00 0.00 C ATOM 237 O LEU A 14 -10.004 -0.371 2.977 1.00 0.00 O ATOM 238 CB LEU A 14 -7.365 -1.440 4.431 1.00 0.00 C ATOM 239 CG LEU A 14 -6.561 -0.161 4.663 1.00 0.00 C ATOM 240 CD1 LEU A 14 -7.135 0.593 5.864 1.00 0.00 C ATOM 241 CD2 LEU A 14 -5.101 -0.527 4.940 1.00 0.00 C ATOM 0 H LEU A 14 -5.775 -1.381 2.621 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.429 -2.394 2.796 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.204 -1.484 5.125 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.742 -2.313 4.627 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.618 0.473 3.778 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.561 1.505 6.029 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.176 0.850 5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.077 -0.038 6.751 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.523 0.382 5.106 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.046 -1.159 5.826 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.692 -1.065 4.085 1.00 0.00 H new ATOM 253 N HIS A 15 -8.297 0.751 2.172 1.00 0.00 N ATOM 254 CA HIS A 15 -9.147 1.925 1.850 1.00 0.00 C ATOM 255 C HIS A 15 -10.045 1.573 0.676 1.00 0.00 C ATOM 256 O HIS A 15 -11.193 1.962 0.603 1.00 0.00 O ATOM 257 CB HIS A 15 -8.158 3.016 1.460 1.00 0.00 C ATOM 258 CG HIS A 15 -8.712 4.361 1.844 1.00 0.00 C ATOM 259 ND1 HIS A 15 -8.641 5.459 1.000 1.00 0.00 N ATOM 260 CD2 HIS A 15 -9.354 4.799 2.975 1.00 0.00 C ATOM 261 CE1 HIS A 15 -9.225 6.494 1.631 1.00 0.00 C ATOM 262 NE2 HIS A 15 -9.677 6.146 2.839 1.00 0.00 N ATOM 0 H HIS A 15 -7.311 0.854 1.934 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.788 2.236 2.675 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.203 2.850 1.958 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.969 2.982 0.387 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.575 4.191 3.840 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -9.317 7.485 1.212 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.156 6.740 3.516 1.00 0.00 H new ATOM 270 N SER A 16 -9.515 0.822 -0.236 1.00 0.00 N ATOM 271 CA SER A 16 -10.313 0.405 -1.422 1.00 0.00 C ATOM 272 C SER A 16 -11.501 -0.425 -0.961 1.00 0.00 C ATOM 273 O SER A 16 -12.534 -0.471 -1.601 1.00 0.00 O ATOM 274 CB SER A 16 -9.361 -0.434 -2.274 1.00 0.00 C ATOM 275 OG SER A 16 -10.095 -1.069 -3.312 1.00 0.00 O ATOM 0 H SER A 16 -8.557 0.474 -0.216 1.00 0.00 H new ATOM 0 HA SER A 16 -10.705 1.252 -1.985 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.582 0.199 -2.699 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.864 -1.181 -1.655 1.00 0.00 H new ATOM 0 HG SER A 16 -9.487 -1.607 -3.861 1.00 0.00 H new ATOM 281 N ALA A 17 -11.364 -1.062 0.159 1.00 0.00 N ATOM 282 CA ALA A 17 -12.487 -1.877 0.692 1.00 0.00 C ATOM 283 C ALA A 17 -13.600 -0.945 1.144 1.00 0.00 C ATOM 284 O ALA A 17 -14.771 -1.209 0.958 1.00 0.00 O ATOM 285 CB ALA A 17 -11.901 -2.644 1.876 1.00 0.00 C ATOM 0 H ALA A 17 -10.521 -1.056 0.733 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.908 -2.559 -0.047 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -12.674 -3.270 2.322 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -11.079 -3.272 1.532 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -11.531 -1.938 2.620 1.00 0.00 H new ATOM 291 N LYS A 18 -13.231 0.159 1.712 1.00 0.00 N ATOM 292 CA LYS A 18 -14.251 1.144 2.157 1.00 0.00 C ATOM 293 C LYS A 18 -14.926 1.743 0.924 1.00 0.00 C ATOM 294 O LYS A 18 -15.944 2.401 1.011 1.00 0.00 O ATOM 295 CB LYS A 18 -13.471 2.210 2.930 1.00 0.00 C ATOM 296 CG LYS A 18 -14.449 3.161 3.624 1.00 0.00 C ATOM 297 CD LYS A 18 -14.200 4.590 3.138 1.00 0.00 C ATOM 298 CE LYS A 18 -13.229 5.293 4.092 1.00 0.00 C ATOM 299 NZ LYS A 18 -13.976 5.440 5.376 1.00 0.00 N ATOM 0 H LYS A 18 -12.263 0.426 1.890 1.00 0.00 H new ATOM 0 HA LYS A 18 -15.031 0.704 2.779 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.823 1.737 3.668 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.827 2.768 2.250 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -15.476 2.865 3.408 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -14.322 3.106 4.705 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.788 4.576 2.129 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -15.141 5.138 3.091 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.320 4.707 4.230 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.926 6.264 3.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.745 6.357 5.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.998 5.392 5.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.706 4.673 6.025 1.00 0.00 H new ATOM 313 N LYS A 19 -14.361 1.504 -0.229 1.00 0.00 N ATOM 314 CA LYS A 19 -14.957 2.037 -1.486 1.00 0.00 C ATOM 315 C LYS A 19 -16.040 1.087 -1.986 1.00 0.00 C ATOM 316 O LYS A 19 -16.928 1.463 -2.726 1.00 0.00 O ATOM 317 CB LYS A 19 -13.797 2.082 -2.482 1.00 0.00 C ATOM 318 CG LYS A 19 -13.936 3.313 -3.380 1.00 0.00 C ATOM 319 CD LYS A 19 -14.895 2.996 -4.528 1.00 0.00 C ATOM 320 CE LYS A 19 -14.826 4.107 -5.578 1.00 0.00 C ATOM 321 NZ LYS A 19 -15.677 5.200 -5.032 1.00 0.00 N ATOM 0 H LYS A 19 -13.508 0.959 -0.354 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.418 3.015 -1.347 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.847 2.115 -1.948 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.790 1.176 -3.088 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.309 4.158 -2.802 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.962 3.602 -3.774 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.634 2.039 -4.979 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.913 2.903 -4.149 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.801 4.443 -5.731 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.196 3.762 -6.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.474 5.375 -5.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.042 4.923 -4.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.111 6.067 -4.939 1.00 0.00 H new ATOM 335 N PHE A 20 -15.959 -0.146 -1.588 1.00 0.00 N ATOM 336 CA PHE A 20 -16.966 -1.148 -2.035 1.00 0.00 C ATOM 337 C PHE A 20 -17.755 -1.682 -0.836 1.00 0.00 C ATOM 338 O PHE A 20 -18.957 -1.520 -0.759 1.00 0.00 O ATOM 339 CB PHE A 20 -16.142 -2.264 -2.675 1.00 0.00 C ATOM 340 CG PHE A 20 -17.059 -3.234 -3.375 1.00 0.00 C ATOM 341 CD1 PHE A 20 -17.674 -2.873 -4.579 1.00 0.00 C ATOM 342 CD2 PHE A 20 -17.292 -4.496 -2.819 1.00 0.00 C ATOM 343 CE1 PHE A 20 -18.523 -3.777 -5.229 1.00 0.00 C ATOM 344 CE2 PHE A 20 -18.140 -5.401 -3.467 1.00 0.00 C ATOM 345 CZ PHE A 20 -18.757 -5.041 -4.672 1.00 0.00 C ATOM 0 H PHE A 20 -15.235 -0.509 -0.968 1.00 0.00 H new ATOM 0 HA PHE A 20 -17.695 -0.725 -2.726 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -15.431 -1.843 -3.386 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -15.561 -2.783 -1.913 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -17.494 -1.898 -5.007 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -16.817 -4.772 -1.889 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -18.997 -3.500 -6.159 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -18.319 -6.376 -3.039 1.00 0.00 H new ATOM 0 HZ PHE A 20 -19.413 -5.738 -5.172 1.00 0.00 H new