USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.01) USER MOD Single : A 21 THR OG1 : rot 180:sc=1.58e-05 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.314 -1.238 -1.848 1.00 10.00 N ATOM 236 CA VAL A 15 -1.107 -0.362 -1.698 1.00 10.00 C ATOM 237 C VAL A 15 -0.353 -0.701 -0.401 1.00 10.00 C ATOM 238 O VAL A 15 0.851 -0.550 -0.327 1.00 10.00 O ATOM 239 CB VAL A 15 -1.649 1.075 -1.650 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.484 2.065 -1.549 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.451 1.371 -2.923 1.00 10.00 C ATOM 0 HA VAL A 15 -0.401 -0.500 -2.517 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.295 1.180 -0.779 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.873 3.083 -1.515 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.086 1.864 -0.642 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.165 1.953 -2.418 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.833 2.391 -2.883 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.805 1.259 -3.794 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.286 0.674 -2.998 1.00 10.00 H new ATOM 251 N LEU A 16 -1.053 -1.152 0.619 1.00 10.00 N ATOM 252 CA LEU A 16 -0.376 -1.500 1.911 1.00 10.00 C ATOM 253 C LEU A 16 0.736 -2.530 1.669 1.00 10.00 C ATOM 254 O LEU A 16 1.837 -2.390 2.167 1.00 10.00 O ATOM 255 CB LEU A 16 -1.477 -2.094 2.799 1.00 10.00 C ATOM 256 CG LEU A 16 -0.921 -2.375 4.199 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.832 -1.738 5.251 1.00 10.00 C ATOM 258 CD2 LEU A 16 -0.860 -3.888 4.431 1.00 10.00 C ATOM 0 H LEU A 16 -2.063 -1.293 0.610 1.00 10.00 H new ATOM 0 HA LEU A 16 0.092 -0.631 2.374 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.317 -1.403 2.864 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.856 -3.015 2.357 1.00 10.00 H new ATOM 0 HG LEU A 16 0.080 -1.952 4.281 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.435 -1.939 6.246 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -1.877 -0.661 5.089 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.834 -2.160 5.168 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.464 -4.088 5.427 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -1.862 -4.310 4.347 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -0.210 -4.345 3.684 1.00 10.00 H new ATOM 270 N SER A 17 0.457 -3.556 0.898 1.00 10.00 N ATOM 271 CA SER A 17 1.502 -4.590 0.614 1.00 10.00 C ATOM 272 C SER A 17 2.676 -3.949 -0.133 1.00 10.00 C ATOM 273 O SER A 17 3.827 -4.207 0.170 1.00 10.00 O ATOM 274 CB SER A 17 0.813 -5.639 -0.260 1.00 10.00 C ATOM 275 OG SER A 17 0.435 -6.743 0.551 1.00 10.00 O ATOM 0 H SER A 17 -0.447 -3.721 0.455 1.00 10.00 H new ATOM 0 HA SER A 17 1.903 -5.034 1.525 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.065 -5.209 -0.743 1.00 10.00 H new ATOM 0 HB3 SER A 17 1.484 -5.967 -1.053 1.00 10.00 H new ATOM 0 HG SER A 17 -0.009 -7.419 -0.003 1.00 10.00 H new ATOM 281 N ASP A 18 2.394 -3.101 -1.093 1.00 10.00 N ATOM 282 CA ASP A 18 3.498 -2.430 -1.841 1.00 10.00 C ATOM 283 C ASP A 18 4.245 -1.479 -0.905 1.00 10.00 C ATOM 284 O ASP A 18 5.453 -1.450 -0.895 1.00 10.00 O ATOM 285 CB ASP A 18 2.822 -1.650 -2.975 1.00 10.00 C ATOM 286 CG ASP A 18 3.832 -0.685 -3.607 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.660 -1.143 -4.376 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.768 0.494 -3.302 1.00 10.00 O ATOM 0 H ASP A 18 1.451 -2.847 -1.388 1.00 10.00 H new ATOM 0 HA ASP A 18 4.223 -3.144 -2.232 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.442 -2.340 -3.729 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.966 -1.096 -2.589 1.00 10.00 H new ATOM 293 N PHE A 19 3.530 -0.711 -0.116 1.00 10.00 N ATOM 294 CA PHE A 19 4.199 0.239 0.833 1.00 10.00 C ATOM 295 C PHE A 19 5.307 -0.478 1.611 1.00 10.00 C ATOM 296 O PHE A 19 6.382 0.053 1.805 1.00 10.00 O ATOM 297 CB PHE A 19 3.093 0.698 1.787 1.00 10.00 C ATOM 298 CG PHE A 19 3.154 2.198 1.949 1.00 10.00 C ATOM 299 CD1 PHE A 19 2.516 3.030 1.021 1.00 10.00 C ATOM 300 CD2 PHE A 19 3.852 2.758 3.027 1.00 10.00 C ATOM 301 CE1 PHE A 19 2.574 4.420 1.171 1.00 10.00 C ATOM 302 CE2 PHE A 19 3.910 4.148 3.177 1.00 10.00 C ATOM 303 CZ PHE A 19 3.271 4.979 2.250 1.00 10.00 C ATOM 0 H PHE A 19 2.510 -0.701 -0.088 1.00 10.00 H new ATOM 0 HA PHE A 19 4.664 1.076 0.312 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.118 0.403 1.398 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.210 0.212 2.756 1.00 10.00 H new ATOM 0 HD1 PHE A 19 1.979 2.599 0.189 1.00 10.00 H new ATOM 0 HD2 PHE A 19 4.345 2.117 3.742 1.00 10.00 H new ATOM 0 HE1 PHE A 19 2.082 5.062 0.455 1.00 10.00 H new ATOM 0 HE2 PHE A 19 4.448 4.579 4.008 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.315 6.052 2.366 1.00 10.00 H new ATOM 313 N LYS A 20 5.049 -1.686 2.049 1.00 10.00 N ATOM 314 CA LYS A 20 6.083 -2.455 2.809 1.00 10.00 C ATOM 315 C LYS A 20 7.329 -2.686 1.941 1.00 10.00 C ATOM 316 O LYS A 20 8.448 -2.550 2.402 1.00 10.00 O ATOM 317 CB LYS A 20 5.413 -3.788 3.151 1.00 10.00 C ATOM 318 CG LYS A 20 6.315 -4.595 4.089 1.00 10.00 C ATOM 319 CD LYS A 20 5.949 -6.080 4.002 1.00 10.00 C ATOM 320 CE LYS A 20 4.612 -6.327 4.710 1.00 10.00 C ATOM 321 NZ LYS A 20 4.958 -6.517 6.148 1.00 10.00 N ATOM 0 H LYS A 20 4.164 -2.174 1.912 1.00 10.00 H new ATOM 0 HA LYS A 20 6.416 -1.923 3.700 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.447 -3.610 3.624 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.221 -4.354 2.239 1.00 10.00 H new ATOM 0 HG2 LYS A 20 7.361 -4.451 3.817 1.00 10.00 H new ATOM 0 HG3 LYS A 20 6.200 -4.241 5.114 1.00 10.00 H new ATOM 0 HD2 LYS A 20 5.880 -6.387 2.958 1.00 10.00 H new ATOM 0 HD3 LYS A 20 6.731 -6.684 4.461 1.00 10.00 H new ATOM 0 HE2 LYS A 20 3.934 -5.484 4.576 1.00 10.00 H new ATOM 0 HE3 LYS A 20 4.110 -7.206 4.307 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 4.143 -6.255 6.739 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 5.203 -7.514 6.317 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 5.770 -5.915 6.392 1.00 10.00 H new ATOM 335 N THR A 21 7.146 -3.030 0.688 1.00 10.00 N ATOM 336 CA THR A 21 8.322 -3.270 -0.209 1.00 10.00 C ATOM 337 C THR A 21 8.819 -1.946 -0.804 1.00 10.00 C ATOM 338 O THR A 21 10.007 -1.722 -0.912 1.00 10.00 O ATOM 339 CB THR A 21 7.820 -4.202 -1.321 1.00 10.00 C ATOM 340 OG1 THR A 21 6.827 -5.084 -0.805 1.00 10.00 O ATOM 341 CG2 THR A 21 8.992 -5.021 -1.867 1.00 10.00 C ATOM 0 H THR A 21 6.234 -3.155 0.248 1.00 10.00 H new ATOM 0 HA THR A 21 9.157 -3.711 0.335 1.00 10.00 H new ATOM 0 HB THR A 21 7.386 -3.602 -2.121 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.510 -5.674 -1.520 1.00 10.00 H new ATOM 0 HG21 THR A 21 8.637 -5.683 -2.657 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.749 -4.349 -2.271 1.00 10.00 H new ATOM 0 HG23 THR A 21 9.426 -5.615 -1.063 1.00 10.00 H new ATOM 349 N TRP A 22 7.918 -1.072 -1.184 1.00 10.00 N ATOM 350 CA TRP A 22 8.330 0.245 -1.768 1.00 10.00 C ATOM 351 C TRP A 22 9.246 0.990 -0.794 1.00 10.00 C ATOM 352 O TRP A 22 10.255 1.544 -1.182 1.00 10.00 O ATOM 353 CB TRP A 22 7.026 1.023 -1.963 1.00 10.00 C ATOM 354 CG TRP A 22 7.164 1.956 -3.124 1.00 10.00 C ATOM 355 CD1 TRP A 22 6.832 1.662 -4.403 1.00 10.00 C ATOM 356 CD2 TRP A 22 7.662 3.325 -3.135 1.00 10.00 C ATOM 357 NE1 TRP A 22 7.095 2.764 -5.197 1.00 10.00 N ATOM 358 CE2 TRP A 22 7.608 3.814 -4.461 1.00 10.00 C ATOM 359 CE3 TRP A 22 8.151 4.183 -2.132 1.00 10.00 C ATOM 360 CZ2 TRP A 22 8.025 5.107 -4.782 1.00 10.00 C ATOM 361 CZ3 TRP A 22 8.571 5.484 -2.451 1.00 10.00 C ATOM 362 CH2 TRP A 22 8.508 5.945 -3.774 1.00 10.00 C ATOM 0 H TRP A 22 6.910 -1.214 -1.115 1.00 10.00 H new ATOM 0 HA TRP A 22 8.879 0.124 -2.702 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.201 0.332 -2.136 1.00 10.00 H new ATOM 0 HB3 TRP A 22 6.788 1.584 -1.060 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.428 0.721 -4.747 1.00 10.00 H new ATOM 0 HE1 TRP A 22 6.930 2.797 -6.203 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.203 3.838 -1.110 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 7.975 5.457 -5.802 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 8.945 6.133 -1.673 1.00 10.00 H new ATOM 0 HH2 TRP A 22 8.833 6.947 -4.013 1.00 10.00 H new ATOM 373 N LEU A 23 8.894 1.001 0.467 1.00 10.00 N ATOM 374 CA LEU A 23 9.737 1.709 1.483 1.00 10.00 C ATOM 375 C LEU A 23 11.093 1.004 1.643 1.00 10.00 C ATOM 376 O LEU A 23 12.114 1.645 1.806 1.00 10.00 O ATOM 377 CB LEU A 23 8.938 1.646 2.791 1.00 10.00 C ATOM 378 CG LEU A 23 8.122 2.935 2.977 1.00 10.00 C ATOM 379 CD1 LEU A 23 9.064 4.139 3.056 1.00 10.00 C ATOM 380 CD2 LEU A 23 7.158 3.120 1.797 1.00 10.00 C ATOM 0 H LEU A 23 8.058 0.550 0.839 1.00 10.00 H new ATOM 0 HA LEU A 23 9.950 2.737 1.189 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.271 0.784 2.777 1.00 10.00 H new ATOM 0 HB3 LEU A 23 9.616 1.511 3.634 1.00 10.00 H new ATOM 0 HG LEU A 23 7.550 2.860 3.902 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.480 5.050 3.188 1.00 10.00 H new ATOM 0 HD12 LEU A 23 9.741 4.016 3.901 1.00 10.00 H new ATOM 0 HD13 LEU A 23 9.643 4.209 2.135 1.00 10.00 H new ATOM 0 HD21 LEU A 23 6.584 4.036 1.937 1.00 10.00 H new ATOM 0 HD22 LEU A 23 7.727 3.186 0.869 1.00 10.00 H new ATOM 0 HD23 LEU A 23 6.478 2.270 1.746 1.00 10.00 H new ATOM 392 N LYS A 24 11.115 -0.309 1.588 1.00 10.00 N ATOM 393 CA LYS A 24 12.410 -1.045 1.730 1.00 10.00 C ATOM 394 C LYS A 24 13.203 -0.983 0.417 1.00 10.00 C ATOM 395 O LYS A 24 14.416 -0.896 0.422 1.00 10.00 O ATOM 396 CB LYS A 24 12.023 -2.491 2.057 1.00 10.00 C ATOM 397 CG LYS A 24 13.099 -3.121 2.948 1.00 10.00 C ATOM 398 CD LYS A 24 14.070 -3.934 2.089 1.00 10.00 C ATOM 399 CE LYS A 24 15.185 -4.500 2.975 1.00 10.00 C ATOM 400 NZ LYS A 24 15.564 -5.801 2.350 1.00 10.00 N ATOM 0 H LYS A 24 10.294 -0.899 1.451 1.00 10.00 H new ATOM 0 HA LYS A 24 13.043 -0.612 2.505 1.00 10.00 H new ATOM 0 HB2 LYS A 24 11.058 -2.514 2.563 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.915 -3.066 1.137 1.00 10.00 H new ATOM 0 HG2 LYS A 24 13.639 -2.343 3.487 1.00 10.00 H new ATOM 0 HG3 LYS A 24 12.635 -3.764 3.696 1.00 10.00 H new ATOM 0 HD2 LYS A 24 13.540 -4.745 1.591 1.00 10.00 H new ATOM 0 HD3 LYS A 24 14.496 -3.304 1.308 1.00 10.00 H new ATOM 0 HE2 LYS A 24 16.037 -3.821 3.017 1.00 10.00 H new ATOM 0 HE3 LYS A 24 14.840 -4.642 3.999 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 16.323 -6.245 2.905 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 14.737 -6.431 2.330 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 15.896 -5.636 1.379 1.00 10.00 H new ATOM 414 N ALA A 25 12.523 -1.023 -0.704 1.00 10.00 N ATOM 415 CA ALA A 25 13.229 -0.961 -2.022 1.00 10.00 C ATOM 416 C ALA A 25 13.785 0.449 -2.278 1.00 10.00 C ATOM 417 O ALA A 25 14.704 0.623 -3.054 1.00 10.00 O ATOM 418 CB ALA A 25 12.162 -1.312 -3.063 1.00 10.00 C ATOM 0 H ALA A 25 11.507 -1.096 -0.762 1.00 10.00 H new ATOM 0 HA ALA A 25 14.079 -1.642 -2.058 1.00 10.00 H new ATOM 0 HB1 ALA A 25 12.604 -1.288 -4.059 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.773 -2.310 -2.863 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.349 -0.588 -3.009 1.00 10.00 H new ATOM 424 N LYS A 26 13.234 1.456 -1.637 1.00 10.00 N ATOM 425 CA LYS A 26 13.732 2.852 -1.849 1.00 10.00 C ATOM 426 C LYS A 26 15.183 2.988 -1.365 1.00 10.00 C ATOM 427 O LYS A 26 15.995 3.632 -2.003 1.00 10.00 O ATOM 428 CB LYS A 26 12.801 3.741 -1.018 1.00 10.00 C ATOM 429 CG LYS A 26 13.201 5.209 -1.194 1.00 10.00 C ATOM 430 CD LYS A 26 11.942 6.073 -1.317 1.00 10.00 C ATOM 431 CE LYS A 26 12.306 7.424 -1.943 1.00 10.00 C ATOM 432 NZ LYS A 26 12.163 7.226 -3.416 1.00 10.00 N ATOM 0 H LYS A 26 12.461 1.369 -0.977 1.00 10.00 H new ATOM 0 HA LYS A 26 13.727 3.130 -2.903 1.00 10.00 H new ATOM 0 HB2 LYS A 26 11.767 3.595 -1.331 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.858 3.462 0.034 1.00 10.00 H new ATOM 0 HG2 LYS A 26 13.799 5.538 -0.344 1.00 10.00 H new ATOM 0 HG3 LYS A 26 13.821 5.323 -2.083 1.00 10.00 H new ATOM 0 HD2 LYS A 26 11.198 5.565 -1.931 1.00 10.00 H new ATOM 0 HD3 LYS A 26 11.495 6.224 -0.334 1.00 10.00 H new ATOM 0 HE2 LYS A 26 11.645 8.214 -1.586 1.00 10.00 H new ATOM 0 HE3 LYS A 26 13.323 7.717 -1.682 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 12.397 8.111 -3.910 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 12.809 6.474 -3.730 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 11.183 6.955 -3.636 1.00 10.00 H new