USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 176 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -131:sc= 0 (180deg=-0.0594) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 11 3.475 -3.114 3.344 1.00 0.00 N ATOM 187 CA TRP A 11 3.384 -2.342 2.100 1.00 0.00 C ATOM 188 C TRP A 11 1.994 -2.437 1.455 1.00 0.00 C ATOM 189 O TRP A 11 1.529 -1.453 0.876 1.00 0.00 O ATOM 190 CB TRP A 11 4.478 -2.755 1.109 1.00 0.00 C ATOM 191 CG TRP A 11 5.853 -2.254 1.430 1.00 0.00 C ATOM 192 CD1 TRP A 11 6.649 -2.653 2.450 1.00 0.00 C ATOM 193 CD2 TRP A 11 6.603 -1.226 0.723 1.00 0.00 C ATOM 194 NE1 TRP A 11 7.842 -1.954 2.407 1.00 0.00 N ATOM 195 CE2 TRP A 11 7.869 -1.060 1.355 1.00 0.00 C ATOM 196 CE3 TRP A 11 6.324 -0.413 -0.394 1.00 0.00 C ATOM 197 CZ2 TRP A 11 8.821 -0.140 0.892 1.00 0.00 C ATOM 198 CZ3 TRP A 11 7.270 0.513 -0.873 1.00 0.00 C ATOM 199 CH2 TRP A 11 8.518 0.649 -0.234 1.00 0.00 C ATOM 0 HA TRP A 11 3.542 -1.297 2.366 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.508 -3.843 1.059 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.201 -2.398 0.117 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.392 -3.402 3.184 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.606 -2.083 3.070 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.369 -0.502 -0.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.773 -0.038 1.392 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.038 1.122 -1.734 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.242 1.358 -0.608 1.00 0.00 H new ATOM 210 N LEU A 12 1.283 -3.564 1.630 1.00 0.00 N ATOM 211 CA LEU A 12 -0.097 -3.745 1.156 1.00 0.00 C ATOM 212 C LEU A 12 -1.039 -2.645 1.666 1.00 0.00 C ATOM 213 O LEU A 12 -1.984 -2.291 0.968 1.00 0.00 O ATOM 214 CB LEU A 12 -0.664 -5.120 1.570 1.00 0.00 C ATOM 215 CG LEU A 12 0.147 -6.364 1.168 1.00 0.00 C ATOM 216 CD1 LEU A 12 -0.617 -7.631 1.556 1.00 0.00 C ATOM 217 CD2 LEU A 12 0.457 -6.421 -0.329 1.00 0.00 C ATOM 0 H LEU A 12 1.656 -4.383 2.110 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.047 -3.685 0.069 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.777 -5.126 2.654 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.663 -5.216 1.144 1.00 0.00 H new ATOM 0 HG LEU A 12 1.095 -6.298 1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.037 -8.508 1.268 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.781 -7.642 2.634 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.578 -7.648 1.043 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.031 -7.322 -0.548 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.475 -6.439 -0.893 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.037 -5.543 -0.614 1.00 0.00 H new ATOM 229 N TRP A 13 -0.776 -2.072 2.845 1.00 0.00 N ATOM 230 CA TRP A 13 -1.581 -0.987 3.415 1.00 0.00 C ATOM 231 C TRP A 13 -1.572 0.263 2.534 1.00 0.00 C ATOM 232 O TRP A 13 -2.634 0.743 2.143 1.00 0.00 O ATOM 233 CB TRP A 13 -1.097 -0.647 4.824 1.00 0.00 C ATOM 234 CG TRP A 13 -1.994 0.307 5.550 1.00 0.00 C ATOM 235 CD1 TRP A 13 -3.147 -0.025 6.175 1.00 0.00 C ATOM 236 CD2 TRP A 13 -1.868 1.758 5.681 1.00 0.00 C ATOM 237 NE1 TRP A 13 -3.733 1.115 6.698 1.00 0.00 N ATOM 238 CE2 TRP A 13 -2.989 2.242 6.419 1.00 0.00 C ATOM 239 CE3 TRP A 13 -0.928 2.715 5.239 1.00 0.00 C ATOM 240 CZ2 TRP A 13 -3.164 3.604 6.713 1.00 0.00 C ATOM 241 CZ3 TRP A 13 -1.096 4.084 5.525 1.00 0.00 C ATOM 242 CH2 TRP A 13 -2.205 4.529 6.265 1.00 0.00 C ATOM 0 H TRP A 13 0.008 -2.351 3.435 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.611 -1.341 3.466 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.014 -1.567 5.403 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -0.097 -0.218 4.762 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.548 -1.025 6.254 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.607 1.121 7.224 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.067 2.392 4.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -4.024 3.936 7.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -0.366 4.798 5.173 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.320 5.579 6.489 1.00 0.00 H new ATOM 253 N TYR A 14 -0.386 0.766 2.176 1.00 0.00 N ATOM 254 CA TYR A 14 -0.232 1.913 1.275 1.00 0.00 C ATOM 255 C TYR A 14 -0.810 1.628 -0.117 1.00 0.00 C ATOM 256 O TYR A 14 -1.386 2.522 -0.738 1.00 0.00 O ATOM 257 CB TYR A 14 1.247 2.301 1.148 1.00 0.00 C ATOM 258 CG TYR A 14 1.934 2.590 2.468 1.00 0.00 C ATOM 259 CD1 TYR A 14 1.776 3.839 3.096 1.00 0.00 C ATOM 260 CD2 TYR A 14 2.724 1.593 3.071 1.00 0.00 C ATOM 261 CE1 TYR A 14 2.417 4.095 4.324 1.00 0.00 C ATOM 262 CE2 TYR A 14 3.367 1.842 4.298 1.00 0.00 C ATOM 263 CZ TYR A 14 3.221 3.100 4.926 1.00 0.00 C ATOM 264 OH TYR A 14 3.852 3.361 6.104 1.00 0.00 O ATOM 0 H TYR A 14 0.501 0.386 2.506 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.791 2.741 1.711 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.780 1.495 0.644 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.326 3.182 0.511 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.164 4.601 2.637 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.837 0.633 2.590 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.294 5.053 4.807 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.970 1.074 4.759 1.00 0.00 H new ATOM 0 HH TYR A 14 4.363 2.573 6.383 1.00 0.00 H new ATOM 274 N ILE A 15 -0.700 0.383 -0.597 1.00 0.00 N ATOM 275 CA ILE A 15 -1.260 -0.027 -1.896 1.00 0.00 C ATOM 276 C ILE A 15 -2.794 -0.018 -1.849 1.00 0.00 C ATOM 277 O ILE A 15 -3.419 0.575 -2.724 1.00 0.00 O ATOM 278 CB ILE A 15 -0.691 -1.377 -2.382 1.00 0.00 C ATOM 279 CG1 ILE A 15 0.853 -1.362 -2.474 1.00 0.00 C ATOM 280 CG2 ILE A 15 -1.305 -1.754 -3.741 1.00 0.00 C ATOM 281 CD1 ILE A 15 1.470 -0.483 -3.573 1.00 0.00 C ATOM 0 H ILE A 15 -0.222 -0.368 -0.099 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.948 0.707 -2.639 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.962 -2.130 -1.642 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.248 -1.033 -1.513 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.195 -2.386 -2.625 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.896 -2.708 -4.073 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.387 -1.839 -3.640 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.068 -0.983 -4.474 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.557 -0.559 -3.532 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.119 -0.820 -4.548 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.173 0.554 -3.419 1.00 0.00 H new ATOM 293 N LYS A 16 -3.422 -0.622 -0.832 1.00 0.00 N ATOM 294 CA LYS A 16 -4.889 -0.567 -0.654 1.00 0.00 C ATOM 295 C LYS A 16 -5.364 0.880 -0.444 1.00 0.00 C ATOM 296 O LYS A 16 -6.340 1.304 -1.065 1.00 0.00 O ATOM 297 CB LYS A 16 -5.361 -1.469 0.506 1.00 0.00 C ATOM 298 CG LYS A 16 -5.725 -2.907 0.093 1.00 0.00 C ATOM 299 CD LYS A 16 -4.651 -3.948 0.440 1.00 0.00 C ATOM 300 CE LYS A 16 -5.180 -5.369 0.199 1.00 0.00 C ATOM 301 NZ LYS A 16 -6.050 -5.854 1.308 1.00 0.00 N ATOM 0 H LYS A 16 -2.938 -1.159 -0.113 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.339 -0.948 -1.570 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.575 -1.510 1.260 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.230 -1.009 0.976 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.659 -3.188 0.579 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.905 -2.931 -0.982 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.762 -3.777 -0.167 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.352 -3.837 1.482 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.743 -5.390 -0.734 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.338 -6.050 0.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.380 -6.817 1.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.509 -5.862 2.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.870 -5.222 1.408 1.00 0.00 H new ATOM 315 N LEU A 17 -4.660 1.657 0.384 1.00 0.00 N ATOM 316 CA LEU A 17 -4.950 3.073 0.633 1.00 0.00 C ATOM 317 C LEU A 17 -4.822 3.943 -0.624 1.00 0.00 C ATOM 318 O LEU A 17 -5.583 4.897 -0.753 1.00 0.00 O ATOM 319 CB LEU A 17 -4.083 3.603 1.788 1.00 0.00 C ATOM 320 CG LEU A 17 -4.419 5.069 2.148 1.00 0.00 C ATOM 321 CD1 LEU A 17 -4.620 5.251 3.647 1.00 0.00 C ATOM 322 CD2 LEU A 17 -3.321 6.028 1.688 1.00 0.00 C ATOM 0 H LEU A 17 -3.857 1.313 0.910 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.997 3.140 0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.227 2.973 2.666 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.031 3.531 1.513 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.348 5.302 1.627 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.854 6.294 3.859 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.442 4.619 3.983 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.708 4.970 4.173 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.592 7.048 1.958 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.380 5.763 2.171 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.206 5.958 0.606 1.00 0.00 H new ATOM 334 N PHE A 18 -3.942 3.618 -1.575 1.00 0.00 N ATOM 335 CA PHE A 18 -3.842 4.345 -2.847 1.00 0.00 C ATOM 336 C PHE A 18 -5.205 4.451 -3.550 1.00 0.00 C ATOM 337 O PHE A 18 -5.526 5.516 -4.061 1.00 0.00 O ATOM 338 CB PHE A 18 -2.765 3.746 -3.761 1.00 0.00 C ATOM 339 CG PHE A 18 -2.694 4.350 -5.158 1.00 0.00 C ATOM 340 CD1 PHE A 18 -2.719 5.748 -5.355 1.00 0.00 C ATOM 341 CD2 PHE A 18 -2.618 3.501 -6.279 1.00 0.00 C ATOM 342 CE1 PHE A 18 -2.644 6.286 -6.653 1.00 0.00 C ATOM 343 CE2 PHE A 18 -2.554 4.038 -7.578 1.00 0.00 C ATOM 344 CZ PHE A 18 -2.561 5.430 -7.765 1.00 0.00 C ATOM 0 H PHE A 18 -3.280 2.847 -1.487 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.527 5.362 -2.614 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.794 3.867 -3.280 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.944 2.675 -3.854 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.796 6.409 -4.504 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.609 2.430 -6.141 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.650 7.357 -6.795 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.499 3.379 -8.432 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.503 5.842 -8.762 1.00 0.00 H new ATOM 354 N ILE A 19 -6.049 3.412 -3.510 1.00 0.00 N ATOM 355 CA ILE A 19 -7.413 3.450 -4.065 1.00 0.00 C ATOM 356 C ILE A 19 -8.371 4.302 -3.194 1.00 0.00 C ATOM 357 O ILE A 19 -9.295 4.940 -3.703 1.00 0.00 O ATOM 358 CB ILE A 19 -7.972 2.016 -4.242 1.00 0.00 C ATOM 359 CG1 ILE A 19 -7.163 1.129 -5.224 1.00 0.00 C ATOM 360 CG2 ILE A 19 -9.431 2.084 -4.733 1.00 0.00 C ATOM 361 CD1 ILE A 19 -5.881 0.515 -4.656 1.00 0.00 C ATOM 0 H ILE A 19 -5.806 2.515 -3.090 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.350 3.927 -5.043 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.896 1.549 -3.260 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.808 0.322 -5.572 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.902 1.728 -6.096 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.821 1.074 -4.856 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.036 2.620 -4.002 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.469 2.607 -5.689 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.394 -0.085 -5.424 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.208 1.310 -4.335 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.127 -0.118 -3.803 1.00 0.00 H new ATOM 373 N MET A 20 -8.159 4.351 -1.879 1.00 0.00 N ATOM 374 CA MET A 20 -8.978 5.122 -0.931 1.00 0.00 C ATOM 375 C MET A 20 -8.740 6.639 -1.058 1.00 0.00 C ATOM 376 O MET A 20 -9.702 7.405 -1.131 1.00 0.00 O ATOM 377 CB MET A 20 -8.699 4.654 0.508 1.00 0.00 C ATOM 378 CG MET A 20 -9.048 3.174 0.739 1.00 0.00 C ATOM 379 SD MET A 20 -10.788 2.833 1.119 1.00 0.00 S ATOM 380 CE MET A 20 -10.832 3.418 2.840 1.00 0.00 C ATOM 0 H MET A 20 -7.396 3.845 -1.428 1.00 0.00 H new ATOM 0 HA MET A 20 -10.024 4.939 -1.175 1.00 0.00 H new ATOM 0 HB2 MET A 20 -7.645 4.813 0.738 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.273 5.269 1.201 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.771 2.610 -0.152 1.00 0.00 H new ATOM 0 HG3 MET A 20 -8.435 2.798 1.558 1.00 0.00 H new ATOM 0 HE1 MET A 20 -11.301 2.662 3.470 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.815 3.601 3.188 1.00 0.00 H new ATOM 0 HE3 MET A 20 -11.406 4.343 2.895 1.00 0.00 H new ATOM 390 N ILE A 21 -7.475 7.081 -1.104 1.00 0.00 N ATOM 391 CA ILE A 21 -7.090 8.500 -1.248 1.00 0.00 C ATOM 392 C ILE A 21 -7.543 9.098 -2.592 1.00 0.00 C ATOM 393 O ILE A 21 -8.057 10.218 -2.626 1.00 0.00 O ATOM 394 CB ILE A 21 -5.575 8.702 -0.982 1.00 0.00 C ATOM 395 CG1 ILE A 21 -5.211 10.203 -0.970 1.00 0.00 C ATOM 396 CG2 ILE A 21 -4.677 7.943 -1.971 1.00 0.00 C ATOM 397 CD1 ILE A 21 -3.781 10.489 -0.493 1.00 0.00 C ATOM 0 H ILE A 21 -6.673 6.454 -1.041 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.625 9.061 -0.481 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.384 8.278 0.004 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.336 10.606 -1.975 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.912 10.732 -0.325 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.631 8.128 -1.728 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.882 6.875 -1.903 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.880 8.287 -2.985 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.599 11.564 -0.512 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.656 10.118 0.524 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.071 9.989 -1.152 1.00 0.00 H new ATOM 409 N VAL A 22 -7.402 8.352 -3.694 1.00 0.00 N ATOM 410 CA VAL A 22 -7.864 8.764 -5.036 1.00 0.00 C ATOM 411 C VAL A 22 -9.389 8.762 -5.179 1.00 0.00 C ATOM 412 O VAL A 22 -9.930 9.610 -5.886 1.00 0.00 O ATOM 413 CB VAL A 22 -7.264 7.878 -6.145 1.00 0.00 C ATOM 414 CG1 VAL A 22 -5.746 7.992 -6.211 1.00 0.00 C ATOM 415 CG2 VAL A 22 -7.678 6.416 -6.049 1.00 0.00 C ATOM 0 H VAL A 22 -6.959 7.433 -3.685 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.512 9.789 -5.150 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.684 8.267 -7.072 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.367 7.350 -7.007 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.467 9.026 -6.415 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.316 7.681 -5.259 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.218 5.854 -6.862 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.350 6.007 -5.093 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.763 6.339 -6.123 1.00 0.00 H new ATOM 425 N GLY A 23 -10.083 7.808 -4.548 1.00 0.00 N ATOM 426 CA GLY A 23 -11.500 7.488 -4.746 1.00 0.00 C ATOM 427 C GLY A 23 -11.882 7.341 -6.223 1.00 0.00 C ATOM 428 O GLY A 23 -11.708 6.275 -6.815 1.00 0.00 O ATOM 0 H GLY A 23 -9.647 7.207 -3.848 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.734 6.561 -4.222 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.110 8.271 -4.295 1.00 0.00 H new ATOM 432 N GLY A 24 -12.366 8.423 -6.838 1.00 0.00 N ATOM 433 CA GLY A 24 -12.737 8.474 -8.257 1.00 0.00 C ATOM 434 C GLY A 24 -11.551 8.457 -9.232 1.00 0.00 C ATOM 435 O GLY A 24 -11.706 7.989 -10.362 1.00 0.00 O ATOM 0 H GLY A 24 -12.515 9.308 -6.354 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -13.385 7.626 -8.480 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.322 9.377 -8.433 1.00 0.00 H new ATOM 439 N LEU A 25 -10.358 8.916 -8.819 1.00 0.00 N ATOM 440 CA LEU A 25 -9.161 8.932 -9.685 1.00 0.00 C ATOM 441 C LEU A 25 -8.481 7.549 -9.802 1.00 0.00 C ATOM 442 O LEU A 25 -7.457 7.428 -10.469 1.00 0.00 O ATOM 443 CB LEU A 25 -8.141 10.034 -9.294 1.00 0.00 C ATOM 444 CG LEU A 25 -8.678 11.337 -8.678 1.00 0.00 C ATOM 445 CD1 LEU A 25 -7.514 12.262 -8.324 1.00 0.00 C ATOM 446 CD2 LEU A 25 -9.627 12.086 -9.616 1.00 0.00 C ATOM 0 H LEU A 25 -10.194 9.285 -7.882 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.535 9.186 -10.677 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.435 9.598 -8.587 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.576 10.297 -10.188 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.238 11.055 -7.786 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.901 13.183 -7.888 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.861 11.767 -7.605 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.949 12.497 -9.226 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.975 12.997 -9.130 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.102 12.343 -10.536 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.481 11.452 -9.852 1.00 0.00 H new ATOM 458 N VAL A 26 -9.032 6.488 -9.189 1.00 0.00 N ATOM 459 CA VAL A 26 -8.476 5.115 -9.205 1.00 0.00 C ATOM 460 C VAL A 26 -8.139 4.598 -10.610 1.00 0.00 C ATOM 461 O VAL A 26 -7.141 3.900 -10.798 1.00 0.00 O ATOM 462 CB VAL A 26 -9.413 4.142 -8.455 1.00 0.00 C ATOM 463 CG1 VAL A 26 -10.769 3.916 -9.135 1.00 0.00 C ATOM 464 CG2 VAL A 26 -8.739 2.789 -8.228 1.00 0.00 C ATOM 0 H VAL A 26 -9.898 6.558 -8.654 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.522 5.165 -8.680 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.612 4.634 -7.503 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.362 3.220 -8.541 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.298 4.866 -9.217 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.612 3.501 -10.131 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.423 2.126 -7.698 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -8.477 2.347 -9.189 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.835 2.928 -7.634 1.00 0.00 H new ATOM 474 N LYS A 27 -8.941 4.982 -11.611 1.00 0.00 N ATOM 475 CA LYS A 27 -8.742 4.633 -13.024 1.00 0.00 C ATOM 476 C LYS A 27 -7.494 5.252 -13.679 1.00 0.00 C ATOM 477 O LYS A 27 -6.990 4.658 -14.636 1.00 0.00 O ATOM 478 CB LYS A 27 -9.997 5.024 -13.828 1.00 0.00 C ATOM 479 CG LYS A 27 -10.940 3.826 -14.034 1.00 0.00 C ATOM 480 CD LYS A 27 -12.050 4.174 -15.038 1.00 0.00 C ATOM 481 CE LYS A 27 -11.506 4.171 -16.477 1.00 0.00 C ATOM 482 NZ LYS A 27 -12.279 5.075 -17.368 1.00 0.00 N ATOM 0 H LYS A 27 -9.768 5.559 -11.457 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.574 3.556 -13.042 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.529 5.820 -13.307 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -9.698 5.422 -14.798 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.373 2.968 -14.395 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -11.383 3.537 -13.081 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -12.864 3.454 -14.951 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.465 5.154 -14.803 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.460 4.477 -16.469 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -11.538 3.156 -16.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.879 5.042 -18.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.272 4.768 -17.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.228 6.048 -17.004 1.00 0.00 H new ATOM 496 N LYS A 28 -7.018 6.425 -13.231 1.00 0.00 N ATOM 497 CA LYS A 28 -5.952 7.202 -13.899 1.00 0.00 C ATOM 498 C LYS A 28 -5.021 7.964 -12.935 1.00 0.00 C ATOM 499 O LYS A 28 -3.822 7.603 -12.894 1.00 0.00 O ATOM 500 CB LYS A 28 -6.551 8.031 -15.062 1.00 0.00 C ATOM 501 CG LYS A 28 -7.469 9.205 -14.678 1.00 0.00 C ATOM 502 CD LYS A 28 -6.684 10.520 -14.531 1.00 0.00 C ATOM 503 CE LYS A 28 -7.172 11.304 -13.310 1.00 0.00 C ATOM 504 NZ LYS A 28 -6.158 12.293 -12.863 1.00 0.00 N ATOM 505 OXT LYS A 28 -5.460 8.901 -12.233 1.00 0.00 O ATOM 0 H LYS A 28 -7.366 6.870 -12.382 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.251 6.501 -14.353 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.727 8.425 -15.658 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.115 7.355 -15.705 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.241 9.326 -15.437 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.977 8.978 -13.740 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.620 10.306 -14.431 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.804 11.124 -15.430 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.102 11.818 -13.553 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.393 10.613 -12.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.518 12.808 -12.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.279 11.798 -12.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.966 12.966 -13.633 1.00 0.00 H new