USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 392 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 15 THR OG1 : rot 180:sc= 0.0756 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 101:sc= 1.17 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 164 GLN : amide:sc= -0.0259 X(o=-0.026,f=-0.33) USER MOD Single : A 175 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 179 MET CE :methyl -149:sc= 0 (180deg=-0.798) USER MOD Single : A 180 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 237 N LEU A 14 -0.430 -17.161 -6.562 1.00 0.00 N ATOM 238 CA LEU A 14 -0.847 -16.202 -7.589 1.00 0.00 C ATOM 239 C LEU A 14 -2.059 -15.385 -7.134 1.00 0.00 C ATOM 240 O LEU A 14 -2.055 -14.154 -7.215 1.00 0.00 O ATOM 241 CB LEU A 14 -1.166 -16.932 -8.898 1.00 0.00 C ATOM 242 CG LEU A 14 0.051 -17.276 -9.757 1.00 0.00 C ATOM 243 CD1 LEU A 14 -0.149 -18.609 -10.460 1.00 0.00 C ATOM 244 CD2 LEU A 14 0.313 -16.177 -10.773 1.00 0.00 C ATOM 0 HA LEU A 14 -0.020 -15.512 -7.755 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.698 -17.854 -8.663 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.844 -16.313 -9.486 1.00 0.00 H new ATOM 0 HG LEU A 14 0.919 -17.358 -9.103 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.728 -18.836 -11.066 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.290 -19.394 -9.717 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.029 -18.554 -11.101 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.183 -16.439 -11.376 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.557 -16.065 -11.420 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.501 -15.238 -10.253 1.00 0.00 H new ATOM 256 N THR A 15 -3.095 -16.075 -6.649 1.00 0.00 N ATOM 257 CA THR A 15 -4.312 -15.410 -6.175 1.00 0.00 C ATOM 258 C THR A 15 -3.966 -14.311 -5.170 1.00 0.00 C ATOM 259 O THR A 15 -4.452 -13.184 -5.278 1.00 0.00 O ATOM 260 CB THR A 15 -5.278 -16.421 -5.540 1.00 0.00 C ATOM 261 OG1 THR A 15 -5.114 -17.717 -6.110 1.00 0.00 O ATOM 262 CG2 THR A 15 -6.733 -16.036 -5.694 1.00 0.00 C ATOM 0 H THR A 15 -3.116 -17.092 -6.574 1.00 0.00 H new ATOM 0 HA THR A 15 -4.804 -14.957 -7.036 1.00 0.00 H new ATOM 0 HB THR A 15 -5.026 -16.425 -4.480 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.739 -18.342 -5.687 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.361 -16.792 -5.224 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.907 -15.072 -5.216 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.981 -15.966 -6.753 1.00 0.00 H new ATOM 270 N LEU A 16 -3.106 -14.646 -4.204 1.00 0.00 N ATOM 271 CA LEU A 16 -2.674 -13.686 -3.189 1.00 0.00 C ATOM 272 C LEU A 16 -2.019 -12.472 -3.846 1.00 0.00 C ATOM 273 O LEU A 16 -2.380 -11.332 -3.552 1.00 0.00 O ATOM 274 CB LEU A 16 -1.698 -14.343 -2.209 1.00 0.00 C ATOM 275 CG LEU A 16 -2.298 -14.748 -0.863 1.00 0.00 C ATOM 276 CD1 LEU A 16 -1.303 -15.571 -0.062 1.00 0.00 C ATOM 277 CD2 LEU A 16 -2.724 -13.518 -0.076 1.00 0.00 C ATOM 0 H LEU A 16 -2.696 -15.575 -4.105 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.553 -13.354 -2.637 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.276 -15.230 -2.682 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.872 -13.655 -2.028 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.180 -15.360 -1.051 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.747 -15.850 0.893 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.044 -16.471 -0.619 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.403 -14.982 0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.149 -13.826 0.879 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.857 -12.881 0.101 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.472 -12.964 -0.644 1.00 0.00 H new ATOM 289 N ILE A 17 -1.064 -12.730 -4.747 1.00 0.00 N ATOM 290 CA ILE A 17 -0.367 -11.660 -5.462 1.00 0.00 C ATOM 291 C ILE A 17 -1.359 -10.780 -6.223 1.00 0.00 C ATOM 292 O ILE A 17 -1.283 -9.554 -6.162 1.00 0.00 O ATOM 293 CB ILE A 17 0.685 -12.223 -6.447 1.00 0.00 C ATOM 294 CG1 ILE A 17 1.804 -12.937 -5.685 1.00 0.00 C ATOM 295 CG2 ILE A 17 1.264 -11.110 -7.313 1.00 0.00 C ATOM 296 CD1 ILE A 17 2.822 -13.604 -6.586 1.00 0.00 C ATOM 0 H ILE A 17 -0.758 -13.670 -4.997 1.00 0.00 H new ATOM 0 HA ILE A 17 0.149 -11.058 -4.714 1.00 0.00 H new ATOM 0 HB ILE A 17 0.190 -12.944 -7.098 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.314 -12.216 -5.046 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.364 -13.689 -5.030 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.001 -11.528 -7.998 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.464 -10.640 -7.884 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.742 -10.365 -6.677 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.584 -14.089 -5.977 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.325 -14.349 -7.207 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.290 -12.854 -7.224 1.00 0.00 H new ATOM 308 N PHE A 18 -2.300 -11.411 -6.927 1.00 0.00 N ATOM 309 CA PHE A 18 -3.315 -10.675 -7.682 1.00 0.00 C ATOM 310 C PHE A 18 -4.165 -9.812 -6.743 1.00 0.00 C ATOM 311 O PHE A 18 -4.351 -8.617 -6.982 1.00 0.00 O ATOM 312 CB PHE A 18 -4.205 -11.647 -8.466 1.00 0.00 C ATOM 313 CG PHE A 18 -3.695 -11.946 -9.848 1.00 0.00 C ATOM 314 CD1 PHE A 18 -2.544 -12.696 -10.031 1.00 0.00 C ATOM 315 CD2 PHE A 18 -4.367 -11.476 -10.965 1.00 0.00 C ATOM 316 CE1 PHE A 18 -2.072 -12.971 -11.300 1.00 0.00 C ATOM 317 CE2 PHE A 18 -3.900 -11.748 -12.237 1.00 0.00 C ATOM 318 CZ PHE A 18 -2.751 -12.496 -12.405 1.00 0.00 C ATOM 0 H PHE A 18 -2.380 -12.426 -6.990 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.809 -10.018 -8.389 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.289 -12.580 -7.909 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.209 -11.229 -8.540 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.009 -13.070 -9.171 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.266 -10.890 -10.840 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.174 -13.556 -11.428 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.433 -11.376 -13.099 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.384 -12.709 -13.398 1.00 0.00 H new ATOM 328 N LEU A 19 -4.665 -10.429 -5.668 1.00 0.00 N ATOM 329 CA LEU A 19 -5.485 -9.724 -4.682 1.00 0.00 C ATOM 330 C LEU A 19 -4.722 -8.540 -4.077 1.00 0.00 C ATOM 331 O LEU A 19 -5.203 -7.401 -4.106 1.00 0.00 O ATOM 332 CB LEU A 19 -5.934 -10.687 -3.575 1.00 0.00 C ATOM 333 CG LEU A 19 -7.441 -10.954 -3.518 1.00 0.00 C ATOM 334 CD1 LEU A 19 -7.720 -12.312 -2.895 1.00 0.00 C ATOM 335 CD2 LEU A 19 -8.146 -9.857 -2.737 1.00 0.00 C ATOM 0 H LEU A 19 -4.515 -11.416 -5.460 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.367 -9.336 -5.192 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.417 -11.637 -3.710 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.615 -10.285 -2.613 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.828 -10.957 -4.537 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.796 -12.484 -2.863 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.246 -13.091 -3.492 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.319 -12.337 -1.882 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.216 -10.062 -2.706 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.753 -9.824 -1.721 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.975 -8.897 -3.223 1.00 0.00 H new ATOM 347 N ILE A 20 -3.528 -8.809 -3.540 1.00 0.00 N ATOM 348 CA ILE A 20 -2.712 -7.750 -2.944 1.00 0.00 C ATOM 349 C ILE A 20 -2.340 -6.695 -3.988 1.00 0.00 C ATOM 350 O ILE A 20 -2.390 -5.501 -3.704 1.00 0.00 O ATOM 351 CB ILE A 20 -1.429 -8.292 -2.263 1.00 0.00 C ATOM 352 CG1 ILE A 20 -0.589 -9.123 -3.235 1.00 0.00 C ATOM 353 CG2 ILE A 20 -1.790 -9.119 -1.038 1.00 0.00 C ATOM 354 CD1 ILE A 20 0.586 -8.373 -3.821 1.00 0.00 C ATOM 0 H ILE A 20 -3.110 -9.739 -3.506 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.325 -7.292 -2.168 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.830 -7.436 -1.950 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.221 -10.009 -2.717 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.228 -9.471 -4.047 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.879 -9.493 -0.570 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.334 -8.498 -0.327 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.415 -9.960 -1.338 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.133 -9.027 -4.500 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.225 -7.502 -4.368 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.248 -8.048 -3.018 1.00 0.00 H new ATOM 366 N LEU A 21 -1.990 -7.137 -5.201 1.00 0.00 N ATOM 367 CA LEU A 21 -1.637 -6.213 -6.284 1.00 0.00 C ATOM 368 C LEU A 21 -2.770 -5.215 -6.532 1.00 0.00 C ATOM 369 O LEU A 21 -2.536 -4.005 -6.643 1.00 0.00 O ATOM 370 CB LEU A 21 -1.326 -6.991 -7.569 1.00 0.00 C ATOM 371 CG LEU A 21 -0.883 -6.138 -8.761 1.00 0.00 C ATOM 372 CD1 LEU A 21 0.387 -6.699 -9.379 1.00 0.00 C ATOM 373 CD2 LEU A 21 -1.988 -6.061 -9.802 1.00 0.00 C ATOM 0 H LEU A 21 -1.944 -8.123 -5.456 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.747 -5.659 -5.985 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.543 -7.718 -7.353 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.214 -7.554 -7.857 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.675 -5.130 -8.401 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.685 -6.079 -10.224 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.183 -6.704 -8.634 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.205 -7.717 -9.723 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.655 -5.451 -10.642 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.226 -7.064 -10.155 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.876 -5.612 -9.357 1.00 0.00 H new ATOM 385 N ALA A 22 -4.002 -5.723 -6.602 1.00 0.00 N ATOM 386 CA ALA A 22 -5.169 -4.874 -6.818 1.00 0.00 C ATOM 387 C ALA A 22 -5.394 -3.941 -5.626 1.00 0.00 C ATOM 388 O ALA A 22 -5.536 -2.727 -5.798 1.00 0.00 O ATOM 389 CB ALA A 22 -6.405 -5.729 -7.071 1.00 0.00 C ATOM 0 H ALA A 22 -4.214 -6.717 -6.512 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.986 -4.257 -7.698 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.268 -5.083 -7.230 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.246 -6.346 -7.955 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.586 -6.370 -6.209 1.00 0.00 H new ATOM 395 N SER A 23 -5.407 -4.511 -4.417 1.00 0.00 N ATOM 396 CA SER A 23 -5.601 -3.720 -3.195 1.00 0.00 C ATOM 397 C SER A 23 -4.550 -2.613 -3.096 1.00 0.00 C ATOM 398 O SER A 23 -4.886 -1.443 -2.898 1.00 0.00 O ATOM 399 CB SER A 23 -5.539 -4.617 -1.954 1.00 0.00 C ATOM 400 OG SER A 23 -6.462 -4.182 -0.968 1.00 0.00 O ATOM 0 H SER A 23 -5.286 -5.511 -4.257 1.00 0.00 H new ATOM 0 HA SER A 23 -6.588 -3.260 -3.244 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.758 -5.647 -2.234 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.530 -4.606 -1.543 1.00 0.00 H new ATOM 0 HG SER A 23 -6.406 -4.770 -0.186 1.00 0.00 H new ATOM 406 N VAL A 24 -3.281 -2.988 -3.263 1.00 0.00 N ATOM 407 CA VAL A 24 -2.180 -2.025 -3.221 1.00 0.00 C ATOM 408 C VAL A 24 -2.373 -0.959 -4.296 1.00 0.00 C ATOM 409 O VAL A 24 -2.159 0.226 -4.048 1.00 0.00 O ATOM 410 CB VAL A 24 -0.807 -2.710 -3.411 1.00 0.00 C ATOM 411 CG1 VAL A 24 0.314 -1.680 -3.455 1.00 0.00 C ATOM 412 CG2 VAL A 24 -0.555 -3.719 -2.300 1.00 0.00 C ATOM 0 H VAL A 24 -2.990 -3.952 -3.429 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.191 -1.561 -2.235 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.823 -3.238 -4.364 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.269 -2.187 -3.589 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.147 -0.995 -4.287 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.329 -1.119 -2.521 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.416 -4.191 -2.451 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.565 -3.209 -1.336 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.335 -4.480 -2.316 1.00 0.00 H new ATOM 422 N THR A 25 -2.812 -1.387 -5.483 1.00 0.00 N ATOM 423 CA THR A 25 -3.072 -0.463 -6.588 1.00 0.00 C ATOM 424 C THR A 25 -4.134 0.549 -6.167 1.00 0.00 C ATOM 425 O THR A 25 -3.943 1.761 -6.298 1.00 0.00 O ATOM 426 CB THR A 25 -3.532 -1.226 -7.835 1.00 0.00 C ATOM 427 OG1 THR A 25 -2.545 -2.152 -8.249 1.00 0.00 O ATOM 428 CG2 THR A 25 -3.827 -0.328 -9.015 1.00 0.00 C ATOM 0 H THR A 25 -2.994 -2.366 -5.702 1.00 0.00 H new ATOM 0 HA THR A 25 -2.149 0.063 -6.833 1.00 0.00 H new ATOM 0 HB THR A 25 -4.453 -1.728 -7.537 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.791 -3.050 -7.945 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.147 -0.934 -9.862 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.619 0.372 -8.750 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.928 0.226 -9.284 1.00 0.00 H new ATOM 436 N TRP A 26 -5.244 0.039 -5.622 1.00 0.00 N ATOM 437 CA TRP A 26 -6.326 0.896 -5.138 1.00 0.00 C ATOM 438 C TRP A 26 -5.784 1.856 -4.079 1.00 0.00 C ATOM 439 O TRP A 26 -6.031 3.065 -4.132 1.00 0.00 O ATOM 440 CB TRP A 26 -7.460 0.048 -4.552 1.00 0.00 C ATOM 441 CG TRP A 26 -8.443 -0.434 -5.577 1.00 0.00 C ATOM 442 CD1 TRP A 26 -8.227 -1.371 -6.547 1.00 0.00 C ATOM 443 CD2 TRP A 26 -9.800 -0.002 -5.732 1.00 0.00 C ATOM 444 NE1 TRP A 26 -9.367 -1.548 -7.294 1.00 0.00 N ATOM 445 CE2 TRP A 26 -10.346 -0.718 -6.814 1.00 0.00 C ATOM 446 CE3 TRP A 26 -10.607 0.921 -5.061 1.00 0.00 C ATOM 447 CZ2 TRP A 26 -11.659 -0.540 -7.239 1.00 0.00 C ATOM 448 CZ3 TRP A 26 -11.911 1.098 -5.484 1.00 0.00 C ATOM 449 CH2 TRP A 26 -12.426 0.370 -6.563 1.00 0.00 C ATOM 0 H TRP A 26 -5.414 -0.960 -5.506 1.00 0.00 H new ATOM 0 HA TRP A 26 -6.724 1.471 -5.974 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -7.031 -0.813 -4.040 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -7.989 0.634 -3.801 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -7.296 -1.896 -6.704 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -9.468 -2.192 -8.078 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -10.219 1.486 -4.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.058 -1.100 -8.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -12.543 1.810 -4.974 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -13.450 0.530 -6.868 1.00 0.00 H new ATOM 460 N LEU A 27 -5.018 1.306 -3.131 1.00 0.00 N ATOM 461 CA LEU A 27 -4.408 2.103 -2.068 1.00 0.00 C ATOM 462 C LEU A 27 -3.518 3.195 -2.665 1.00 0.00 C ATOM 463 O LEU A 27 -3.570 4.347 -2.239 1.00 0.00 O ATOM 464 CB LEU A 27 -3.597 1.203 -1.128 1.00 0.00 C ATOM 465 CG LEU A 27 -4.279 0.865 0.202 1.00 0.00 C ATOM 466 CD1 LEU A 27 -4.247 2.060 1.139 1.00 0.00 C ATOM 467 CD2 LEU A 27 -5.712 0.409 -0.030 1.00 0.00 C ATOM 0 H LEU A 27 -4.807 0.309 -3.081 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.200 2.581 -1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.370 0.272 -1.648 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.645 1.690 -0.916 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.729 0.047 0.668 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -4.736 1.800 2.078 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.212 2.341 1.335 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.770 2.898 0.678 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.178 0.174 0.927 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.272 1.205 -0.521 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.713 -0.479 -0.662 1.00 0.00 H new ATOM 479 N LEU A 28 -2.719 2.828 -3.672 1.00 0.00 N ATOM 480 CA LEU A 28 -1.841 3.785 -4.346 1.00 0.00 C ATOM 481 C LEU A 28 -2.678 4.891 -4.986 1.00 0.00 C ATOM 482 O LEU A 28 -2.383 6.079 -4.829 1.00 0.00 O ATOM 483 CB LEU A 28 -0.987 3.078 -5.406 1.00 0.00 C ATOM 484 CG LEU A 28 0.194 2.278 -4.857 1.00 0.00 C ATOM 485 CD1 LEU A 28 0.718 1.311 -5.906 1.00 0.00 C ATOM 486 CD2 LEU A 28 1.300 3.213 -4.396 1.00 0.00 C ATOM 0 H LEU A 28 -2.663 1.877 -4.036 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.171 4.228 -3.610 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.627 2.406 -5.977 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.607 3.826 -6.103 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.151 1.700 -3.999 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.558 0.751 -5.497 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.075 0.619 -6.192 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.046 1.869 -6.783 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.133 2.627 -4.008 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.641 3.816 -5.238 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.920 3.867 -3.611 1.00 0.00 H new ATOM 498 N SER A 29 -3.747 4.487 -5.680 1.00 0.00 N ATOM 499 CA SER A 29 -4.659 5.439 -6.312 1.00 0.00 C ATOM 500 C SER A 29 -5.216 6.388 -5.254 1.00 0.00 C ATOM 501 O SER A 29 -5.178 7.610 -5.416 1.00 0.00 O ATOM 502 CB SER A 29 -5.802 4.705 -7.019 1.00 0.00 C ATOM 503 OG SER A 29 -6.445 5.546 -7.965 1.00 0.00 O ATOM 0 H SER A 29 -4.000 3.508 -5.817 1.00 0.00 H new ATOM 0 HA SER A 29 -4.110 6.012 -7.059 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.413 3.819 -7.521 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.528 4.361 -6.282 1.00 0.00 H new ATOM 0 HG SER A 29 -7.169 5.052 -8.403 1.00 0.00 H new ATOM 509 N SER A 30 -5.703 5.813 -4.149 1.00 0.00 N ATOM 510 CA SER A 30 -6.234 6.609 -3.039 1.00 0.00 C ATOM 511 C SER A 30 -5.149 7.549 -2.512 1.00 0.00 C ATOM 512 O SER A 30 -5.400 8.734 -2.276 1.00 0.00 O ATOM 513 CB SER A 30 -6.741 5.695 -1.915 1.00 0.00 C ATOM 514 OG SER A 30 -6.647 6.329 -0.648 1.00 0.00 O ATOM 0 H SER A 30 -5.740 4.805 -4.000 1.00 0.00 H new ATOM 0 HA SER A 30 -7.074 7.202 -3.401 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.777 5.418 -2.109 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.161 4.772 -1.905 1.00 0.00 H new ATOM 0 HG SER A 30 -6.979 5.723 0.047 1.00 0.00 H new ATOM 520 N PHE A 31 -3.935 7.009 -2.357 1.00 0.00 N ATOM 521 CA PHE A 31 -2.784 7.783 -1.889 1.00 0.00 C ATOM 522 C PHE A 31 -2.638 9.057 -2.718 1.00 0.00 C ATOM 523 O PHE A 31 -2.532 10.156 -2.172 1.00 0.00 O ATOM 524 CB PHE A 31 -1.510 6.932 -1.992 1.00 0.00 C ATOM 525 CG PHE A 31 -0.435 7.307 -1.009 1.00 0.00 C ATOM 526 CD1 PHE A 31 0.505 8.275 -1.325 1.00 0.00 C ATOM 527 CD2 PHE A 31 -0.359 6.684 0.225 1.00 0.00 C ATOM 528 CE1 PHE A 31 1.500 8.614 -0.427 1.00 0.00 C ATOM 529 CE2 PHE A 31 0.632 7.020 1.128 1.00 0.00 C ATOM 530 CZ PHE A 31 1.563 7.986 0.802 1.00 0.00 C ATOM 0 H PHE A 31 -3.725 6.030 -2.551 1.00 0.00 H new ATOM 0 HA PHE A 31 -2.940 8.062 -0.847 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.773 5.885 -1.843 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -1.109 7.019 -3.002 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.460 8.770 -2.284 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -1.083 5.926 0.485 1.00 0.00 H new ATOM 0 HE1 PHE A 31 2.227 9.369 -0.686 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.678 6.527 2.088 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.338 8.250 1.506 1.00 0.00 H new ATOM 540 N VAL A 32 -2.660 8.899 -4.044 1.00 0.00 N ATOM 541 CA VAL A 32 -2.559 10.036 -4.960 1.00 0.00 C ATOM 542 C VAL A 32 -3.751 10.982 -4.786 1.00 0.00 C ATOM 543 O VAL A 32 -3.596 12.203 -4.821 1.00 0.00 O ATOM 544 CB VAL A 32 -2.490 9.565 -6.431 1.00 0.00 C ATOM 545 CG1 VAL A 32 -2.581 10.745 -7.388 1.00 0.00 C ATOM 546 CG2 VAL A 32 -1.216 8.774 -6.679 1.00 0.00 C ATOM 0 H VAL A 32 -2.747 7.994 -4.506 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.639 10.568 -4.717 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.344 8.914 -6.617 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.530 10.385 -8.416 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.525 11.267 -7.233 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.753 11.429 -7.202 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.185 8.451 -7.720 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.351 9.402 -6.468 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.197 7.901 -6.027 1.00 0.00 H new ATOM 556 N ALA A 33 -4.941 10.402 -4.597 1.00 0.00 N ATOM 557 CA ALA A 33 -6.165 11.184 -4.414 1.00 0.00 C ATOM 558 C ALA A 33 -6.159 11.950 -3.085 1.00 0.00 C ATOM 559 O ALA A 33 -6.576 13.109 -3.032 1.00 0.00 O ATOM 560 CB ALA A 33 -7.384 10.273 -4.497 1.00 0.00 C ATOM 0 H ALA A 33 -5.081 9.392 -4.567 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.212 11.922 -5.215 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.290 10.864 -4.360 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.411 9.789 -5.473 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.324 9.514 -3.717 1.00 0.00 H new ATOM 566 N TRP A 34 -5.697 11.297 -2.015 1.00 0.00 N ATOM 567 CA TRP A 34 -5.647 11.927 -0.691 1.00 0.00 C ATOM 568 C TRP A 34 -4.790 13.194 -0.705 1.00 0.00 C ATOM 569 O TRP A 34 -3.815 13.292 -1.452 1.00 0.00 O ATOM 570 CB TRP A 34 -5.105 10.948 0.357 1.00 0.00 C ATOM 571 CG TRP A 34 -5.118 11.507 1.750 1.00 0.00 C ATOM 572 CD1 TRP A 34 -4.036 11.765 2.544 1.00 0.00 C ATOM 573 CD2 TRP A 34 -6.272 11.883 2.509 1.00 0.00 C ATOM 574 NE1 TRP A 34 -4.450 12.277 3.754 1.00 0.00 N ATOM 575 CE2 TRP A 34 -5.819 12.358 3.755 1.00 0.00 C ATOM 576 CE3 TRP A 34 -7.647 11.863 2.255 1.00 0.00 C ATOM 577 CZ2 TRP A 34 -6.692 12.807 4.740 1.00 0.00 C ATOM 578 CZ3 TRP A 34 -8.512 12.309 3.235 1.00 0.00 C ATOM 579 CH2 TRP A 34 -8.033 12.777 4.463 1.00 0.00 C ATOM 0 H TRP A 34 -5.354 10.337 -2.038 1.00 0.00 H new ATOM 0 HA TRP A 34 -6.667 12.205 -0.427 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -5.699 10.035 0.333 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.084 10.671 0.093 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -3.007 11.593 2.264 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -3.839 12.551 4.523 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -8.026 11.505 1.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.325 13.167 5.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -9.576 12.296 3.050 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -8.735 13.122 5.208 1.00 0.00 H new ATOM 850 N ILE A 160 5.700 13.002 -6.504 1.00 0.00 N ATOM 851 CA ILE A 160 5.112 11.708 -6.860 1.00 0.00 C ATOM 852 C ILE A 160 6.086 10.566 -6.569 1.00 0.00 C ATOM 853 O ILE A 160 5.694 9.530 -6.030 1.00 0.00 O ATOM 854 CB ILE A 160 4.700 11.663 -8.351 1.00 0.00 C ATOM 855 CG1 ILE A 160 3.545 12.630 -8.616 1.00 0.00 C ATOM 856 CG2 ILE A 160 4.309 10.249 -8.764 1.00 0.00 C ATOM 857 CD1 ILE A 160 3.470 13.102 -10.053 1.00 0.00 C ATOM 0 HA ILE A 160 4.219 11.584 -6.247 1.00 0.00 H new ATOM 0 HB ILE A 160 5.558 11.970 -8.949 1.00 0.00 H new ATOM 0 HG12 ILE A 160 2.606 12.143 -8.352 1.00 0.00 H new ATOM 0 HG13 ILE A 160 3.649 13.496 -7.962 1.00 0.00 H new ATOM 0 HG21 ILE A 160 4.023 10.243 -9.816 1.00 0.00 H new ATOM 0 HG22 ILE A 160 5.156 9.579 -8.614 1.00 0.00 H new ATOM 0 HG23 ILE A 160 3.468 9.912 -8.158 1.00 0.00 H new ATOM 0 HD11 ILE A 160 2.628 13.784 -10.168 1.00 0.00 H new ATOM 0 HD12 ILE A 160 4.394 13.618 -10.315 1.00 0.00 H new ATOM 0 HD13 ILE A 160 3.334 12.244 -10.711 1.00 0.00 H new ATOM 869 N VAL A 161 7.356 10.765 -6.926 1.00 0.00 N ATOM 870 CA VAL A 161 8.391 9.756 -6.700 1.00 0.00 C ATOM 871 C VAL A 161 8.485 9.385 -5.218 1.00 0.00 C ATOM 872 O VAL A 161 8.455 8.208 -4.869 1.00 0.00 O ATOM 873 CB VAL A 161 9.772 10.238 -7.194 1.00 0.00 C ATOM 874 CG1 VAL A 161 10.826 9.161 -6.991 1.00 0.00 C ATOM 875 CG2 VAL A 161 9.707 10.647 -8.659 1.00 0.00 C ATOM 0 H VAL A 161 7.692 11.618 -7.374 1.00 0.00 H new ATOM 0 HA VAL A 161 8.103 8.875 -7.273 1.00 0.00 H new ATOM 0 HB VAL A 161 10.055 11.110 -6.604 1.00 0.00 H new ATOM 0 HG11 VAL A 161 11.790 9.524 -7.347 1.00 0.00 H new ATOM 0 HG12 VAL A 161 10.898 8.918 -5.931 1.00 0.00 H new ATOM 0 HG13 VAL A 161 10.546 8.268 -7.550 1.00 0.00 H new ATOM 0 HG21 VAL A 161 10.691 10.983 -8.987 1.00 0.00 H new ATOM 0 HG22 VAL A 161 9.396 9.794 -9.262 1.00 0.00 H new ATOM 0 HG23 VAL A 161 8.988 11.457 -8.779 1.00 0.00 H new ATOM 885 N ALA A 162 8.585 10.395 -4.349 1.00 0.00 N ATOM 886 CA ALA A 162 8.670 10.166 -2.904 1.00 0.00 C ATOM 887 C ALA A 162 7.357 9.602 -2.357 1.00 0.00 C ATOM 888 O ALA A 162 7.350 8.585 -1.657 1.00 0.00 O ATOM 889 CB ALA A 162 9.039 11.458 -2.185 1.00 0.00 C ATOM 0 H ALA A 162 8.609 11.378 -4.621 1.00 0.00 H new ATOM 0 HA ALA A 162 9.452 9.429 -2.722 1.00 0.00 H new ATOM 0 HB1 ALA A 162 9.099 11.273 -1.112 1.00 0.00 H new ATOM 0 HB2 ALA A 162 10.004 11.813 -2.546 1.00 0.00 H new ATOM 0 HB3 ALA A 162 8.278 12.214 -2.381 1.00 0.00 H new ATOM 895 N GLY A 163 6.245 10.262 -2.701 1.00 0.00 N ATOM 896 CA GLY A 163 4.932 9.812 -2.260 1.00 0.00 C ATOM 897 C GLY A 163 4.681 8.372 -2.646 1.00 0.00 C ATOM 898 O GLY A 163 4.244 7.575 -1.825 1.00 0.00 O ATOM 0 H GLY A 163 6.234 11.102 -3.279 1.00 0.00 H new ATOM 0 HA2 GLY A 163 4.854 9.919 -1.178 1.00 0.00 H new ATOM 0 HA3 GLY A 163 4.162 10.447 -2.699 1.00 0.00 H new ATOM 902 N GLN A 164 4.991 8.040 -3.900 1.00 0.00 N ATOM 903 CA GLN A 164 4.837 6.679 -4.411 1.00 0.00 C ATOM 904 C GLN A 164 5.877 5.753 -3.772 1.00 0.00 C ATOM 905 O GLN A 164 5.582 4.603 -3.441 1.00 0.00 O ATOM 906 CB GLN A 164 4.983 6.669 -5.936 1.00 0.00 C ATOM 907 CG GLN A 164 4.506 5.381 -6.593 1.00 0.00 C ATOM 908 CD GLN A 164 4.852 5.315 -8.067 1.00 0.00 C ATOM 909 OE1 GLN A 164 5.971 4.975 -8.440 1.00 0.00 O ATOM 910 NE2 GLN A 164 3.891 5.646 -8.918 1.00 0.00 N ATOM 0 H GLN A 164 5.354 8.703 -4.585 1.00 0.00 H new ATOM 0 HA GLN A 164 3.842 6.317 -4.152 1.00 0.00 H new ATOM 0 HB2 GLN A 164 4.421 7.506 -6.350 1.00 0.00 H new ATOM 0 HB3 GLN A 164 6.030 6.830 -6.192 1.00 0.00 H new ATOM 0 HG2 GLN A 164 4.953 4.529 -6.080 1.00 0.00 H new ATOM 0 HG3 GLN A 164 3.426 5.295 -6.473 1.00 0.00 H new ATOM 0 HE21 GLN A 164 2.974 5.923 -8.569 1.00 0.00 H new ATOM 0 HE22 GLN A 164 4.069 5.623 -9.922 1.00 0.00 H new ATOM 919 N LEU A 165 7.098 6.266 -3.601 1.00 0.00 N ATOM 920 CA LEU A 165 8.188 5.500 -2.996 1.00 0.00 C ATOM 921 C LEU A 165 7.813 5.002 -1.600 1.00 0.00 C ATOM 922 O LEU A 165 8.109 3.861 -1.252 1.00 0.00 O ATOM 923 CB LEU A 165 9.459 6.353 -2.921 1.00 0.00 C ATOM 924 CG LEU A 165 10.709 5.618 -2.431 1.00 0.00 C ATOM 925 CD1 LEU A 165 11.738 5.521 -3.545 1.00 0.00 C ATOM 926 CD2 LEU A 165 11.302 6.322 -1.222 1.00 0.00 C ATOM 0 H LEU A 165 7.356 7.214 -3.875 1.00 0.00 H new ATOM 0 HA LEU A 165 8.373 4.631 -3.628 1.00 0.00 H new ATOM 0 HB2 LEU A 165 9.662 6.762 -3.911 1.00 0.00 H new ATOM 0 HB3 LEU A 165 9.271 7.199 -2.259 1.00 0.00 H new ATOM 0 HG LEU A 165 10.421 4.609 -2.136 1.00 0.00 H new ATOM 0 HD11 LEU A 165 12.621 4.996 -3.180 1.00 0.00 H new ATOM 0 HD12 LEU A 165 11.313 4.975 -4.387 1.00 0.00 H new ATOM 0 HD13 LEU A 165 12.020 6.523 -3.868 1.00 0.00 H new ATOM 0 HD21 LEU A 165 12.190 5.785 -0.888 1.00 0.00 H new ATOM 0 HD22 LEU A 165 11.575 7.342 -1.493 1.00 0.00 H new ATOM 0 HD23 LEU A 165 10.567 6.344 -0.417 1.00 0.00 H new ATOM 938 N ILE A 166 7.165 5.859 -0.802 1.00 0.00 N ATOM 939 CA ILE A 166 6.756 5.487 0.558 1.00 0.00 C ATOM 940 C ILE A 166 6.081 4.108 0.575 1.00 0.00 C ATOM 941 O ILE A 166 6.619 3.162 1.156 1.00 0.00 O ATOM 942 CB ILE A 166 5.822 6.550 1.188 1.00 0.00 C ATOM 943 CG1 ILE A 166 6.617 7.808 1.546 1.00 0.00 C ATOM 944 CG2 ILE A 166 5.120 5.998 2.423 1.00 0.00 C ATOM 945 CD1 ILE A 166 7.681 7.579 2.600 1.00 0.00 C ATOM 0 H ILE A 166 6.914 6.810 -1.072 1.00 0.00 H new ATOM 0 HA ILE A 166 7.662 5.438 1.161 1.00 0.00 H new ATOM 0 HB ILE A 166 5.060 6.811 0.454 1.00 0.00 H new ATOM 0 HG12 ILE A 166 7.090 8.197 0.644 1.00 0.00 H new ATOM 0 HG13 ILE A 166 5.927 8.574 1.900 1.00 0.00 H new ATOM 0 HG21 ILE A 166 4.471 6.765 2.846 1.00 0.00 H new ATOM 0 HG22 ILE A 166 4.523 5.130 2.144 1.00 0.00 H new ATOM 0 HG23 ILE A 166 5.864 5.704 3.164 1.00 0.00 H new ATOM 0 HD11 ILE A 166 8.202 8.515 2.801 1.00 0.00 H new ATOM 0 HD12 ILE A 166 7.214 7.220 3.517 1.00 0.00 H new ATOM 0 HD13 ILE A 166 8.394 6.837 2.242 1.00 0.00 H new ATOM 957 N PRO A 167 4.907 3.958 -0.081 1.00 0.00 N ATOM 958 CA PRO A 167 4.206 2.671 -0.143 1.00 0.00 C ATOM 959 C PRO A 167 5.044 1.609 -0.857 1.00 0.00 C ATOM 960 O PRO A 167 4.928 0.421 -0.563 1.00 0.00 O ATOM 961 CB PRO A 167 2.927 2.981 -0.928 1.00 0.00 C ATOM 962 CG PRO A 167 3.227 4.233 -1.678 1.00 0.00 C ATOM 963 CD PRO A 167 4.193 5.007 -0.827 1.00 0.00 C ATOM 0 HA PRO A 167 4.004 2.263 0.848 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.673 2.166 -1.606 1.00 0.00 H new ATOM 0 HB3 PRO A 167 2.077 3.116 -0.259 1.00 0.00 H new ATOM 0 HG2 PRO A 167 3.659 4.009 -2.653 1.00 0.00 H new ATOM 0 HG3 PRO A 167 2.318 4.808 -1.857 1.00 0.00 H new ATOM 0 HD2 PRO A 167 4.875 5.603 -1.434 1.00 0.00 H new ATOM 0 HD3 PRO A 167 3.677 5.695 -0.158 1.00 0.00 H new ATOM 971 N TRP A 168 5.906 2.048 -1.779 1.00 0.00 N ATOM 972 CA TRP A 168 6.784 1.137 -2.516 1.00 0.00 C ATOM 973 C TRP A 168 7.720 0.408 -1.549 1.00 0.00 C ATOM 974 O TRP A 168 7.797 -0.826 -1.547 1.00 0.00 O ATOM 975 CB TRP A 168 7.599 1.920 -3.553 1.00 0.00 C ATOM 976 CG TRP A 168 8.126 1.079 -4.677 1.00 0.00 C ATOM 977 CD1 TRP A 168 8.640 -0.185 -4.592 1.00 0.00 C ATOM 978 CD2 TRP A 168 8.197 1.450 -6.058 1.00 0.00 C ATOM 979 NE1 TRP A 168 9.025 -0.621 -5.839 1.00 0.00 N ATOM 980 CE2 TRP A 168 8.762 0.364 -6.754 1.00 0.00 C ATOM 981 CE3 TRP A 168 7.835 2.595 -6.774 1.00 0.00 C ATOM 982 CZ2 TRP A 168 8.974 0.392 -8.130 1.00 0.00 C ATOM 983 CZ3 TRP A 168 8.046 2.621 -8.140 1.00 0.00 C ATOM 984 CH2 TRP A 168 8.611 1.525 -8.805 1.00 0.00 C ATOM 0 H TRP A 168 6.014 3.030 -2.032 1.00 0.00 H new ATOM 0 HA TRP A 168 6.172 0.398 -3.033 1.00 0.00 H new ATOM 0 HB2 TRP A 168 6.975 2.712 -3.967 1.00 0.00 H new ATOM 0 HB3 TRP A 168 8.437 2.404 -3.051 1.00 0.00 H new ATOM 0 HD1 TRP A 168 8.731 -0.757 -3.680 1.00 0.00 H new ATOM 0 HE1 TRP A 168 9.439 -1.530 -6.048 1.00 0.00 H new ATOM 0 HE3 TRP A 168 7.398 3.444 -6.269 1.00 0.00 H new ATOM 0 HZ2 TRP A 168 9.410 -0.451 -8.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 168 7.771 3.500 -8.704 1.00 0.00 H new ATOM 0 HH2 TRP A 168 8.763 1.576 -9.873 1.00 0.00 H new ATOM 995 N LEU A 169 8.415 1.184 -0.714 1.00 0.00 N ATOM 996 CA LEU A 169 9.336 0.629 0.277 1.00 0.00 C ATOM 997 C LEU A 169 8.599 -0.317 1.223 1.00 0.00 C ATOM 998 O LEU A 169 9.102 -1.390 1.548 1.00 0.00 O ATOM 999 CB LEU A 169 10.006 1.757 1.070 1.00 0.00 C ATOM 1000 CG LEU A 169 11.425 1.454 1.557 1.00 0.00 C ATOM 1001 CD1 LEU A 169 12.429 1.659 0.435 1.00 0.00 C ATOM 1002 CD2 LEU A 169 11.777 2.328 2.748 1.00 0.00 C ATOM 0 H LEU A 169 8.356 2.202 -0.706 1.00 0.00 H new ATOM 0 HA LEU A 169 10.106 0.063 -0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 169 10.036 2.651 0.446 1.00 0.00 H new ATOM 0 HB3 LEU A 169 9.384 1.992 1.934 1.00 0.00 H new ATOM 0 HG LEU A 169 11.465 0.411 1.870 1.00 0.00 H new ATOM 0 HD11 LEU A 169 13.432 1.439 0.800 1.00 0.00 H new ATOM 0 HD12 LEU A 169 12.190 0.992 -0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 169 12.386 2.693 0.093 1.00 0.00 H new ATOM 0 HD21 LEU A 169 12.789 2.099 3.081 1.00 0.00 H new ATOM 0 HD22 LEU A 169 11.719 3.377 2.459 1.00 0.00 H new ATOM 0 HD23 LEU A 169 11.076 2.136 3.560 1.00 0.00 H new ATOM 1014 N VAL A 170 7.397 0.082 1.646 1.00 0.00 N ATOM 1015 CA VAL A 170 6.578 -0.741 2.540 1.00 0.00 C ATOM 1016 C VAL A 170 6.091 -2.004 1.818 1.00 0.00 C ATOM 1017 O VAL A 170 6.043 -3.088 2.403 1.00 0.00 O ATOM 1018 CB VAL A 170 5.358 0.042 3.076 1.00 0.00 C ATOM 1019 CG1 VAL A 170 4.574 -0.799 4.071 1.00 0.00 C ATOM 1020 CG2 VAL A 170 5.795 1.351 3.717 1.00 0.00 C ATOM 0 H VAL A 170 6.969 0.970 1.384 1.00 0.00 H new ATOM 0 HA VAL A 170 7.208 -1.023 3.384 1.00 0.00 H new ATOM 0 HB VAL A 170 4.708 0.273 2.232 1.00 0.00 H new ATOM 0 HG11 VAL A 170 3.720 -0.229 4.436 1.00 0.00 H new ATOM 0 HG12 VAL A 170 4.222 -1.707 3.582 1.00 0.00 H new ATOM 0 HG13 VAL A 170 5.218 -1.065 4.910 1.00 0.00 H new ATOM 0 HG21 VAL A 170 4.920 1.885 4.087 1.00 0.00 H new ATOM 0 HG22 VAL A 170 6.470 1.142 4.547 1.00 0.00 H new ATOM 0 HG23 VAL A 170 6.309 1.965 2.977 1.00 0.00 H new ATOM 1030 N ALA A 171 5.741 -1.854 0.540 1.00 0.00 N ATOM 1031 CA ALA A 171 5.270 -2.974 -0.270 1.00 0.00 C ATOM 1032 C ALA A 171 6.345 -4.054 -0.394 1.00 0.00 C ATOM 1033 O ALA A 171 6.048 -5.240 -0.271 1.00 0.00 O ATOM 1034 CB ALA A 171 4.847 -2.484 -1.648 1.00 0.00 C ATOM 0 H ALA A 171 5.776 -0.964 0.044 1.00 0.00 H new ATOM 0 HA ALA A 171 4.407 -3.415 0.228 1.00 0.00 H new ATOM 0 HB1 ALA A 171 4.498 -3.328 -2.243 1.00 0.00 H new ATOM 0 HB2 ALA A 171 4.043 -1.756 -1.544 1.00 0.00 H new ATOM 0 HB3 ALA A 171 5.697 -2.017 -2.145 1.00 0.00 H new ATOM 1040 N LEU A 172 7.593 -3.630 -0.634 1.00 0.00 N ATOM 1041 CA LEU A 172 8.723 -4.560 -0.772 1.00 0.00 C ATOM 1042 C LEU A 172 8.606 -5.734 0.215 1.00 0.00 C ATOM 1043 O LEU A 172 8.418 -6.883 -0.202 1.00 0.00 O ATOM 1044 CB LEU A 172 10.049 -3.803 -0.582 1.00 0.00 C ATOM 1045 CG LEU A 172 11.264 -4.662 -0.222 1.00 0.00 C ATOM 1046 CD1 LEU A 172 11.673 -5.531 -1.398 1.00 0.00 C ATOM 1047 CD2 LEU A 172 12.423 -3.782 0.216 1.00 0.00 C ATOM 0 H LEU A 172 7.846 -2.647 -0.737 1.00 0.00 H new ATOM 0 HA LEU A 172 8.703 -4.983 -1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 172 10.271 -3.262 -1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 172 9.910 -3.058 0.201 1.00 0.00 H new ATOM 0 HG LEU A 172 10.990 -5.315 0.607 1.00 0.00 H new ATOM 0 HD11 LEU A 172 12.538 -6.134 -1.122 1.00 0.00 H new ATOM 0 HD12 LEU A 172 10.846 -6.187 -1.671 1.00 0.00 H new ATOM 0 HD13 LEU A 172 11.929 -4.897 -2.247 1.00 0.00 H new ATOM 0 HD21 LEU A 172 13.279 -4.407 0.469 1.00 0.00 H new ATOM 0 HD22 LEU A 172 12.694 -3.106 -0.595 1.00 0.00 H new ATOM 0 HD23 LEU A 172 12.128 -3.200 1.089 1.00 0.00 H new ATOM 1059 N PRO A 173 8.689 -5.468 1.541 1.00 0.00 N ATOM 1060 CA PRO A 173 8.562 -6.520 2.555 1.00 0.00 C ATOM 1061 C PRO A 173 7.198 -7.204 2.483 1.00 0.00 C ATOM 1062 O PRO A 173 7.108 -8.425 2.597 1.00 0.00 O ATOM 1063 CB PRO A 173 8.741 -5.780 3.886 1.00 0.00 C ATOM 1064 CG PRO A 173 8.467 -4.348 3.578 1.00 0.00 C ATOM 1065 CD PRO A 173 8.883 -4.140 2.149 1.00 0.00 C ATOM 0 HA PRO A 173 9.293 -7.317 2.418 1.00 0.00 H new ATOM 0 HB2 PRO A 173 8.053 -6.158 4.642 1.00 0.00 H new ATOM 0 HB3 PRO A 173 9.750 -5.912 4.277 1.00 0.00 H new ATOM 0 HG2 PRO A 173 7.411 -4.116 3.714 1.00 0.00 H new ATOM 0 HG3 PRO A 173 9.026 -3.692 4.246 1.00 0.00 H new ATOM 0 HD2 PRO A 173 8.273 -3.381 1.659 1.00 0.00 H new ATOM 0 HD3 PRO A 173 9.920 -3.812 2.076 1.00 0.00 H new ATOM 1073 N ILE A 174 6.140 -6.410 2.265 1.00 0.00 N ATOM 1074 CA ILE A 174 4.783 -6.950 2.146 1.00 0.00 C ATOM 1075 C ILE A 174 4.750 -8.096 1.130 1.00 0.00 C ATOM 1076 O ILE A 174 4.156 -9.144 1.383 1.00 0.00 O ATOM 1077 CB ILE A 174 3.761 -5.841 1.767 1.00 0.00 C ATOM 1078 CG1 ILE A 174 2.867 -5.521 2.966 1.00 0.00 C ATOM 1079 CG2 ILE A 174 2.905 -6.237 0.569 1.00 0.00 C ATOM 1080 CD1 ILE A 174 3.511 -4.588 3.968 1.00 0.00 C ATOM 0 H ILE A 174 6.200 -5.396 2.168 1.00 0.00 H new ATOM 0 HA ILE A 174 4.491 -7.343 3.120 1.00 0.00 H new ATOM 0 HB ILE A 174 4.329 -4.954 1.486 1.00 0.00 H new ATOM 0 HG12 ILE A 174 1.940 -5.073 2.608 1.00 0.00 H new ATOM 0 HG13 ILE A 174 2.599 -6.451 3.468 1.00 0.00 H new ATOM 0 HG21 ILE A 174 2.206 -5.433 0.340 1.00 0.00 H new ATOM 0 HG22 ILE A 174 3.547 -6.416 -0.293 1.00 0.00 H new ATOM 0 HG23 ILE A 174 2.350 -7.145 0.803 1.00 0.00 H new ATOM 0 HD11 ILE A 174 2.820 -4.405 4.791 1.00 0.00 H new ATOM 0 HD12 ILE A 174 4.423 -5.042 4.354 1.00 0.00 H new ATOM 0 HD13 ILE A 174 3.754 -3.643 3.482 1.00 0.00 H new ATOM 1092 N MET A 175 5.417 -7.895 -0.010 1.00 0.00 N ATOM 1093 CA MET A 175 5.492 -8.915 -1.054 1.00 0.00 C ATOM 1094 C MET A 175 6.133 -10.182 -0.494 1.00 0.00 C ATOM 1095 O MET A 175 5.585 -11.281 -0.627 1.00 0.00 O ATOM 1096 CB MET A 175 6.291 -8.397 -2.255 1.00 0.00 C ATOM 1097 CG MET A 175 5.662 -8.732 -3.598 1.00 0.00 C ATOM 1098 SD MET A 175 6.124 -7.563 -4.891 1.00 0.00 S ATOM 1099 CE MET A 175 7.539 -8.394 -5.610 1.00 0.00 C ATOM 0 H MET A 175 5.913 -7.032 -0.232 1.00 0.00 H new ATOM 0 HA MET A 175 4.482 -9.149 -1.392 1.00 0.00 H new ATOM 0 HB2 MET A 175 6.394 -7.315 -2.172 1.00 0.00 H new ATOM 0 HB3 MET A 175 7.296 -8.817 -2.220 1.00 0.00 H new ATOM 0 HG2 MET A 175 5.964 -9.736 -3.896 1.00 0.00 H new ATOM 0 HG3 MET A 175 4.577 -8.743 -3.494 1.00 0.00 H new ATOM 0 HE1 MET A 175 7.938 -7.792 -6.427 1.00 0.00 H new ATOM 0 HE2 MET A 175 8.308 -8.528 -4.849 1.00 0.00 H new ATOM 0 HE3 MET A 175 7.233 -9.368 -5.992 1.00 0.00 H new ATOM 1109 N LEU A 176 7.279 -10.016 0.172 1.00 0.00 N ATOM 1110 CA LEU A 176 7.968 -11.145 0.794 1.00 0.00 C ATOM 1111 C LEU A 176 7.033 -11.818 1.804 1.00 0.00 C ATOM 1112 O LEU A 176 6.974 -13.044 1.890 1.00 0.00 O ATOM 1113 CB LEU A 176 9.259 -10.680 1.479 1.00 0.00 C ATOM 1114 CG LEU A 176 10.384 -10.267 0.526 1.00 0.00 C ATOM 1115 CD1 LEU A 176 10.751 -8.806 0.731 1.00 0.00 C ATOM 1116 CD2 LEU A 176 11.605 -11.154 0.722 1.00 0.00 C ATOM 0 H LEU A 176 7.745 -9.117 0.293 1.00 0.00 H new ATOM 0 HA LEU A 176 8.240 -11.866 0.023 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.025 -9.836 2.128 1.00 0.00 H new ATOM 0 HB3 LEU A 176 9.622 -11.483 2.120 1.00 0.00 H new ATOM 0 HG LEU A 176 10.027 -10.392 -0.496 1.00 0.00 H new ATOM 0 HD11 LEU A 176 11.552 -8.532 0.044 1.00 0.00 H new ATOM 0 HD12 LEU A 176 9.879 -8.181 0.538 1.00 0.00 H new ATOM 0 HD13 LEU A 176 11.086 -8.655 1.757 1.00 0.00 H new ATOM 0 HD21 LEU A 176 12.393 -10.845 0.036 1.00 0.00 H new ATOM 0 HD22 LEU A 176 11.961 -11.062 1.748 1.00 0.00 H new ATOM 0 HD23 LEU A 176 11.337 -12.191 0.523 1.00 0.00 H new ATOM 1128 N ILE A 177 6.281 -10.991 2.539 1.00 0.00 N ATOM 1129 CA ILE A 177 5.312 -11.470 3.525 1.00 0.00 C ATOM 1130 C ILE A 177 4.232 -12.315 2.841 1.00 0.00 C ATOM 1131 O ILE A 177 3.941 -13.436 3.264 1.00 0.00 O ATOM 1132 CB ILE A 177 4.657 -10.275 4.269 1.00 0.00 C ATOM 1133 CG1 ILE A 177 5.633 -9.686 5.287 1.00 0.00 C ATOM 1134 CG2 ILE A 177 3.359 -10.676 4.959 1.00 0.00 C ATOM 1135 CD1 ILE A 177 5.383 -8.223 5.585 1.00 0.00 C ATOM 0 H ILE A 177 6.328 -9.975 2.466 1.00 0.00 H new ATOM 0 HA ILE A 177 5.838 -12.089 4.252 1.00 0.00 H new ATOM 0 HB ILE A 177 4.413 -9.519 3.522 1.00 0.00 H new ATOM 0 HG12 ILE A 177 5.566 -10.254 6.215 1.00 0.00 H new ATOM 0 HG13 ILE A 177 6.650 -9.804 4.914 1.00 0.00 H new ATOM 0 HG21 ILE A 177 2.934 -9.810 5.467 1.00 0.00 H new ATOM 0 HG22 ILE A 177 2.651 -11.044 4.217 1.00 0.00 H new ATOM 0 HG23 ILE A 177 3.562 -11.461 5.688 1.00 0.00 H new ATOM 0 HD11 ILE A 177 6.112 -7.871 6.315 1.00 0.00 H new ATOM 0 HD12 ILE A 177 5.479 -7.643 4.667 1.00 0.00 H new ATOM 0 HD13 ILE A 177 4.378 -8.100 5.988 1.00 0.00 H new ATOM 1147 N ILE A 178 3.655 -11.770 1.769 1.00 0.00 N ATOM 1148 CA ILE A 178 2.620 -12.466 1.004 1.00 0.00 C ATOM 1149 C ILE A 178 3.114 -13.839 0.545 1.00 0.00 C ATOM 1150 O ILE A 178 2.389 -14.832 0.630 1.00 0.00 O ATOM 1151 CB ILE A 178 2.183 -11.637 -0.226 1.00 0.00 C ATOM 1152 CG1 ILE A 178 1.585 -10.299 0.217 1.00 0.00 C ATOM 1153 CG2 ILE A 178 1.179 -12.408 -1.069 1.00 0.00 C ATOM 1154 CD1 ILE A 178 1.809 -9.181 -0.777 1.00 0.00 C ATOM 0 H ILE A 178 3.889 -10.844 1.410 1.00 0.00 H new ATOM 0 HA ILE A 178 1.761 -12.597 1.662 1.00 0.00 H new ATOM 0 HB ILE A 178 3.066 -11.443 -0.836 1.00 0.00 H new ATOM 0 HG12 ILE A 178 0.514 -10.424 0.377 1.00 0.00 H new ATOM 0 HG13 ILE A 178 2.019 -10.015 1.176 1.00 0.00 H new ATOM 0 HG21 ILE A 178 0.886 -11.805 -1.928 1.00 0.00 H new ATOM 0 HG22 ILE A 178 1.632 -13.337 -1.415 1.00 0.00 H new ATOM 0 HG23 ILE A 178 0.298 -12.635 -0.468 1.00 0.00 H new ATOM 0 HD11 ILE A 178 1.359 -8.263 -0.399 1.00 0.00 H new ATOM 0 HD12 ILE A 178 2.879 -9.029 -0.919 1.00 0.00 H new ATOM 0 HD13 ILE A 178 1.350 -9.444 -1.730 1.00 0.00 H new ATOM 1166 N MET A 179 4.356 -13.886 0.065 1.00 0.00 N ATOM 1167 CA MET A 179 4.957 -15.136 -0.394 1.00 0.00 C ATOM 1168 C MET A 179 5.254 -16.073 0.785 1.00 0.00 C ATOM 1169 O MET A 179 4.937 -17.264 0.738 1.00 0.00 O ATOM 1170 CB MET A 179 6.247 -14.849 -1.172 1.00 0.00 C ATOM 1171 CG MET A 179 6.026 -14.614 -2.659 1.00 0.00 C ATOM 1172 SD MET A 179 6.602 -12.994 -3.199 1.00 0.00 S ATOM 1173 CE MET A 179 6.296 -13.096 -4.960 1.00 0.00 C ATOM 0 H MET A 179 4.965 -13.072 -0.016 1.00 0.00 H new ATOM 0 HA MET A 179 4.243 -15.631 -1.052 1.00 0.00 H new ATOM 0 HB2 MET A 179 6.732 -13.972 -0.743 1.00 0.00 H new ATOM 0 HB3 MET A 179 6.932 -15.687 -1.044 1.00 0.00 H new ATOM 0 HG2 MET A 179 6.544 -15.387 -3.226 1.00 0.00 H new ATOM 0 HG3 MET A 179 4.964 -14.711 -2.884 1.00 0.00 H new ATOM 0 HE1 MET A 179 7.035 -12.498 -5.493 1.00 0.00 H new ATOM 0 HE2 MET A 179 6.369 -14.135 -5.282 1.00 0.00 H new ATOM 0 HE3 MET A 179 5.297 -12.718 -5.178 1.00 0.00 H new ATOM 1183 N MET A 180 5.874 -15.522 1.831 1.00 0.00 N ATOM 1184 CA MET A 180 6.242 -16.287 3.028 1.00 0.00 C ATOM 1185 C MET A 180 5.024 -16.868 3.757 1.00 0.00 C ATOM 1186 O MET A 180 5.075 -17.999 4.249 1.00 0.00 O ATOM 1187 CB MET A 180 7.063 -15.412 3.980 1.00 0.00 C ATOM 1188 CG MET A 180 8.258 -16.130 4.588 1.00 0.00 C ATOM 1189 SD MET A 180 9.583 -16.408 3.396 1.00 0.00 S ATOM 1190 CE MET A 180 10.943 -15.560 4.196 1.00 0.00 C ATOM 0 H MET A 180 6.135 -14.537 1.874 1.00 0.00 H new ATOM 0 HA MET A 180 6.845 -17.132 2.695 1.00 0.00 H new ATOM 0 HB2 MET A 180 7.414 -14.533 3.440 1.00 0.00 H new ATOM 0 HB3 MET A 180 6.416 -15.057 4.782 1.00 0.00 H new ATOM 0 HG2 MET A 180 8.643 -15.544 5.423 1.00 0.00 H new ATOM 0 HG3 MET A 180 7.933 -17.088 4.994 1.00 0.00 H new ATOM 0 HE1 MET A 180 11.837 -15.643 3.578 1.00 0.00 H new ATOM 0 HE2 MET A 180 10.689 -14.508 4.327 1.00 0.00 H new ATOM 0 HE3 MET A 180 11.131 -16.012 5.170 1.00 0.00 H new ATOM 1200 N VAL A 181 3.932 -16.097 3.833 1.00 0.00 N ATOM 1201 CA VAL A 181 2.715 -16.557 4.512 1.00 0.00 C ATOM 1202 C VAL A 181 2.315 -17.962 4.046 1.00 0.00 C ATOM 1203 O VAL A 181 1.893 -18.793 4.851 1.00 0.00 O ATOM 1204 CB VAL A 181 1.530 -15.577 4.301 1.00 0.00 C ATOM 1205 CG1 VAL A 181 0.877 -15.775 2.942 1.00 0.00 C ATOM 1206 CG2 VAL A 181 0.498 -15.733 5.406 1.00 0.00 C ATOM 0 H VAL A 181 3.866 -15.160 3.436 1.00 0.00 H new ATOM 0 HA VAL A 181 2.945 -16.591 5.577 1.00 0.00 H new ATOM 0 HB VAL A 181 1.934 -14.565 4.337 1.00 0.00 H new ATOM 0 HG11 VAL A 181 0.052 -15.072 2.829 1.00 0.00 H new ATOM 0 HG12 VAL A 181 1.612 -15.601 2.156 1.00 0.00 H new ATOM 0 HG13 VAL A 181 0.499 -16.794 2.865 1.00 0.00 H new ATOM 0 HG21 VAL A 181 -0.323 -15.036 5.238 1.00 0.00 H new ATOM 0 HG22 VAL A 181 0.115 -16.753 5.404 1.00 0.00 H new ATOM 0 HG23 VAL A 181 0.962 -15.521 6.369 1.00 0.00 H new ATOM 1216 N LEU A 182 2.468 -18.222 2.744 1.00 0.00 N ATOM 1217 CA LEU A 182 2.142 -19.528 2.166 1.00 0.00 C ATOM 1218 C LEU A 182 2.965 -20.643 2.822 1.00 0.00 C ATOM 1219 O LEU A 182 2.452 -21.734 3.075 1.00 0.00 O ATOM 1220 CB LEU A 182 2.387 -19.515 0.652 1.00 0.00 C ATOM 1221 CG LEU A 182 1.125 -19.541 -0.212 1.00 0.00 C ATOM 1222 CD1 LEU A 182 0.377 -20.852 -0.033 1.00 0.00 C ATOM 1223 CD2 LEU A 182 0.224 -18.363 0.125 1.00 0.00 C ATOM 0 H LEU A 182 2.817 -17.542 2.069 1.00 0.00 H new ATOM 0 HA LEU A 182 1.087 -19.726 2.355 1.00 0.00 H new ATOM 0 HB2 LEU A 182 2.962 -18.624 0.401 1.00 0.00 H new ATOM 0 HB3 LEU A 182 3.004 -20.376 0.392 1.00 0.00 H new ATOM 0 HG LEU A 182 1.425 -19.459 -1.257 1.00 0.00 H new ATOM 0 HD11 LEU A 182 -0.517 -20.849 -0.657 1.00 0.00 H new ATOM 0 HD12 LEU A 182 1.021 -21.681 -0.326 1.00 0.00 H new ATOM 0 HD13 LEU A 182 0.090 -20.967 1.012 1.00 0.00 H new ATOM 0 HD21 LEU A 182 -0.669 -18.398 -0.499 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -0.065 -18.415 1.175 1.00 0.00 H new ATOM 0 HD23 LEU A 182 0.759 -17.431 -0.059 1.00 0.00 H new