USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=5 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= 0.0172 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 92:sc= 1.23 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 X(o=0,f=-0.13) USER MOD Single : A 175 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 179 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 180 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 237 N LEU A 14 -0.513 -17.075 -6.323 1.00 0.00 N ATOM 238 CA LEU A 14 -0.758 -16.103 -7.398 1.00 0.00 C ATOM 239 C LEU A 14 -1.992 -15.244 -7.098 1.00 0.00 C ATOM 240 O LEU A 14 -1.929 -14.013 -7.154 1.00 0.00 O ATOM 241 CB LEU A 14 -0.917 -16.814 -8.750 1.00 0.00 C ATOM 242 CG LEU A 14 -0.462 -16.007 -9.968 1.00 0.00 C ATOM 243 CD1 LEU A 14 0.156 -16.921 -11.011 1.00 0.00 C ATOM 244 CD2 LEU A 14 -1.631 -15.238 -10.562 1.00 0.00 C ATOM 0 HA LEU A 14 0.109 -15.444 -7.453 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.353 -17.746 -8.721 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.966 -17.080 -8.881 1.00 0.00 H new ATOM 0 HG LEU A 14 0.294 -15.292 -9.645 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.474 -16.330 -11.870 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.019 -17.431 -10.582 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.580 -17.659 -11.330 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.290 -14.669 -11.427 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.408 -15.938 -10.870 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.034 -14.555 -9.815 1.00 0.00 H new ATOM 256 N THR A 15 -3.106 -15.904 -6.767 1.00 0.00 N ATOM 257 CA THR A 15 -4.362 -15.218 -6.444 1.00 0.00 C ATOM 258 C THR A 15 -4.147 -14.139 -5.383 1.00 0.00 C ATOM 259 O THR A 15 -4.554 -12.989 -5.561 1.00 0.00 O ATOM 260 CB THR A 15 -5.408 -16.227 -5.946 1.00 0.00 C ATOM 261 OG1 THR A 15 -4.804 -17.229 -5.138 1.00 0.00 O ATOM 262 CG2 THR A 15 -6.149 -16.922 -7.066 1.00 0.00 C ATOM 0 H THR A 15 -3.164 -16.921 -6.715 1.00 0.00 H new ATOM 0 HA THR A 15 -4.723 -14.740 -7.355 1.00 0.00 H new ATOM 0 HB THR A 15 -6.122 -15.638 -5.370 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.489 -17.859 -4.831 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.872 -17.621 -6.645 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.670 -16.181 -7.672 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.439 -17.466 -7.689 1.00 0.00 H new ATOM 270 N LEU A 16 -3.493 -14.515 -4.285 1.00 0.00 N ATOM 271 CA LEU A 16 -3.212 -13.575 -3.203 1.00 0.00 C ATOM 272 C LEU A 16 -2.285 -12.460 -3.684 1.00 0.00 C ATOM 273 O LEU A 16 -2.478 -11.294 -3.337 1.00 0.00 O ATOM 274 CB LEU A 16 -2.602 -14.301 -1.999 1.00 0.00 C ATOM 275 CG LEU A 16 -3.267 -13.998 -0.654 1.00 0.00 C ATOM 276 CD1 LEU A 16 -3.028 -12.552 -0.251 1.00 0.00 C ATOM 277 CD2 LEU A 16 -4.758 -14.293 -0.714 1.00 0.00 C ATOM 0 H LEU A 16 -3.149 -15.461 -4.122 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.154 -13.126 -2.890 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.652 -15.375 -2.178 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.546 -14.038 -1.932 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.818 -14.644 0.100 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.509 -12.357 0.708 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.957 -12.371 -0.163 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.447 -11.889 -1.008 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.212 -14.071 0.252 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.221 -13.674 -1.483 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.911 -15.345 -0.954 1.00 0.00 H new ATOM 289 N ILE A 17 -1.294 -12.821 -4.507 1.00 0.00 N ATOM 290 CA ILE A 17 -0.355 -11.844 -5.061 1.00 0.00 C ATOM 291 C ILE A 17 -1.117 -10.780 -5.852 1.00 0.00 C ATOM 292 O ILE A 17 -0.942 -9.581 -5.630 1.00 0.00 O ATOM 293 CB ILE A 17 0.697 -12.520 -5.971 1.00 0.00 C ATOM 294 CG1 ILE A 17 1.545 -13.509 -5.164 1.00 0.00 C ATOM 295 CG2 ILE A 17 1.589 -11.475 -6.629 1.00 0.00 C ATOM 296 CD1 ILE A 17 2.298 -14.505 -6.022 1.00 0.00 C ATOM 0 H ILE A 17 -1.123 -13.782 -4.803 1.00 0.00 H new ATOM 0 HA ILE A 17 0.171 -11.376 -4.229 1.00 0.00 H new ATOM 0 HB ILE A 17 0.172 -13.067 -6.754 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.259 -12.952 -4.558 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.898 -14.052 -4.475 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.322 -11.971 -7.265 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.979 -10.804 -7.234 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.105 -10.901 -5.860 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.876 -15.172 -5.383 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.589 -15.089 -6.609 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.972 -13.971 -6.693 1.00 0.00 H new ATOM 308 N PHE A 18 -1.996 -11.229 -6.751 1.00 0.00 N ATOM 309 CA PHE A 18 -2.814 -10.310 -7.539 1.00 0.00 C ATOM 310 C PHE A 18 -3.638 -9.426 -6.599 1.00 0.00 C ATOM 311 O PHE A 18 -3.705 -8.209 -6.772 1.00 0.00 O ATOM 312 CB PHE A 18 -3.732 -11.092 -8.490 1.00 0.00 C ATOM 313 CG PHE A 18 -4.849 -10.268 -9.070 1.00 0.00 C ATOM 314 CD1 PHE A 18 -4.652 -9.518 -10.217 1.00 0.00 C ATOM 315 CD2 PHE A 18 -6.095 -10.244 -8.464 1.00 0.00 C ATOM 316 CE1 PHE A 18 -5.677 -8.758 -10.751 1.00 0.00 C ATOM 317 CE2 PHE A 18 -7.123 -9.487 -8.991 1.00 0.00 C ATOM 318 CZ PHE A 18 -6.914 -8.743 -10.137 1.00 0.00 C ATOM 0 H PHE A 18 -2.158 -12.216 -6.949 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.163 -9.677 -8.142 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.133 -11.500 -9.304 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.159 -11.939 -7.953 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.686 -9.526 -10.701 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.264 -10.824 -7.569 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.510 -8.177 -11.646 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.089 -9.476 -8.508 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.717 -8.151 -10.552 1.00 0.00 H new ATOM 328 N LEU A 19 -4.241 -10.057 -5.586 1.00 0.00 N ATOM 329 CA LEU A 19 -5.043 -9.343 -4.594 1.00 0.00 C ATOM 330 C LEU A 19 -4.221 -8.235 -3.929 1.00 0.00 C ATOM 331 O LEU A 19 -4.623 -7.068 -3.932 1.00 0.00 O ATOM 332 CB LEU A 19 -5.567 -10.325 -3.537 1.00 0.00 C ATOM 333 CG LEU A 19 -6.882 -9.929 -2.859 1.00 0.00 C ATOM 334 CD1 LEU A 19 -6.669 -8.760 -1.912 1.00 0.00 C ATOM 335 CD2 LEU A 19 -7.940 -9.586 -3.895 1.00 0.00 C ATOM 0 H LEU A 19 -4.187 -11.064 -5.434 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.891 -8.882 -5.100 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.701 -11.299 -4.007 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.804 -10.444 -2.768 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.233 -10.782 -2.278 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.616 -8.496 -1.442 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.948 -9.041 -1.144 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.290 -7.904 -2.470 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.866 -9.308 -3.391 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.594 -8.752 -4.506 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.120 -10.452 -4.532 1.00 0.00 H new ATOM 347 N ILE A 20 -3.058 -8.601 -3.376 1.00 0.00 N ATOM 348 CA ILE A 20 -2.184 -7.622 -2.730 1.00 0.00 C ATOM 349 C ILE A 20 -1.726 -6.562 -3.736 1.00 0.00 C ATOM 350 O ILE A 20 -1.669 -5.378 -3.406 1.00 0.00 O ATOM 351 CB ILE A 20 -0.957 -8.283 -2.047 1.00 0.00 C ATOM 352 CG1 ILE A 20 -0.255 -7.283 -1.127 1.00 0.00 C ATOM 353 CG2 ILE A 20 0.025 -8.832 -3.071 1.00 0.00 C ATOM 354 CD1 ILE A 20 -0.930 -7.117 0.217 1.00 0.00 C ATOM 0 H ILE A 20 -2.706 -9.558 -3.364 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.770 -7.142 -1.946 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.322 -9.120 -1.452 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.774 -7.607 -0.970 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.211 -6.314 -1.624 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.871 -9.287 -2.556 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.472 -9.582 -3.686 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.381 -8.020 -3.706 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.377 -6.393 0.815 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.950 -6.762 0.070 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.950 -8.076 0.735 1.00 0.00 H new ATOM 366 N LEU A 21 -1.430 -6.985 -4.970 1.00 0.00 N ATOM 367 CA LEU A 21 -1.011 -6.052 -6.020 1.00 0.00 C ATOM 368 C LEU A 21 -2.122 -5.038 -6.295 1.00 0.00 C ATOM 369 O LEU A 21 -1.870 -3.831 -6.400 1.00 0.00 O ATOM 370 CB LEU A 21 -0.655 -6.809 -7.304 1.00 0.00 C ATOM 371 CG LEU A 21 0.025 -5.965 -8.386 1.00 0.00 C ATOM 372 CD1 LEU A 21 1.483 -5.722 -8.035 1.00 0.00 C ATOM 373 CD2 LEU A 21 -0.089 -6.644 -9.740 1.00 0.00 C ATOM 0 H LEU A 21 -1.473 -7.961 -5.264 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.123 -5.520 -5.677 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.001 -7.641 -7.047 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.567 -7.239 -7.719 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.482 -5.001 -8.439 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.950 -5.121 -8.815 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.545 -5.194 -7.084 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.002 -6.677 -7.954 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.400 -6.030 -10.497 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.392 -7.621 -9.699 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.141 -6.768 -9.997 1.00 0.00 H new ATOM 385 N ALA A 22 -3.357 -5.536 -6.384 1.00 0.00 N ATOM 386 CA ALA A 22 -4.514 -4.678 -6.611 1.00 0.00 C ATOM 387 C ALA A 22 -4.715 -3.746 -5.416 1.00 0.00 C ATOM 388 O ALA A 22 -4.873 -2.535 -5.580 1.00 0.00 O ATOM 389 CB ALA A 22 -5.759 -5.521 -6.853 1.00 0.00 C ATOM 0 H ALA A 22 -3.578 -6.528 -6.302 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.337 -4.071 -7.499 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.614 -4.867 -7.021 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.607 -6.151 -7.729 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.948 -6.149 -5.982 1.00 0.00 H new ATOM 395 N SER A 23 -4.682 -4.323 -4.209 1.00 0.00 N ATOM 396 CA SER A 23 -4.837 -3.549 -2.976 1.00 0.00 C ATOM 397 C SER A 23 -3.785 -2.442 -2.900 1.00 0.00 C ATOM 398 O SER A 23 -4.119 -1.280 -2.676 1.00 0.00 O ATOM 399 CB SER A 23 -4.729 -4.461 -1.749 1.00 0.00 C ATOM 400 OG SER A 23 -5.231 -3.816 -0.589 1.00 0.00 O ATOM 0 H SER A 23 -4.549 -5.324 -4.062 1.00 0.00 H new ATOM 0 HA SER A 23 -5.826 -3.091 -2.985 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.284 -5.382 -1.926 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.688 -4.742 -1.591 1.00 0.00 H new ATOM 0 HG SER A 23 -5.153 -4.418 0.180 1.00 0.00 H new ATOM 406 N VAL A 24 -2.518 -2.808 -3.112 1.00 0.00 N ATOM 407 CA VAL A 24 -1.420 -1.839 -3.094 1.00 0.00 C ATOM 408 C VAL A 24 -1.670 -0.749 -4.133 1.00 0.00 C ATOM 409 O VAL A 24 -1.616 0.443 -3.826 1.00 0.00 O ATOM 410 CB VAL A 24 -0.058 -2.517 -3.375 1.00 0.00 C ATOM 411 CG1 VAL A 24 1.045 -1.482 -3.544 1.00 0.00 C ATOM 412 CG2 VAL A 24 0.297 -3.491 -2.261 1.00 0.00 C ATOM 0 H VAL A 24 -2.228 -3.768 -3.298 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.382 -1.399 -2.097 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.148 -3.073 -4.308 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.991 -1.987 -3.740 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.803 -0.826 -4.380 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.132 -0.891 -2.632 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.258 -3.957 -2.478 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.359 -2.954 -1.314 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.472 -4.260 -2.192 1.00 0.00 H new ATOM 422 N THR A 25 -1.975 -1.173 -5.362 1.00 0.00 N ATOM 423 CA THR A 25 -2.270 -0.240 -6.452 1.00 0.00 C ATOM 424 C THR A 25 -3.365 0.736 -6.020 1.00 0.00 C ATOM 425 O THR A 25 -3.211 1.956 -6.136 1.00 0.00 O ATOM 426 CB THR A 25 -2.708 -1.003 -7.707 1.00 0.00 C ATOM 427 OG1 THR A 25 -1.736 -1.966 -8.078 1.00 0.00 O ATOM 428 CG2 THR A 25 -2.936 -0.110 -8.905 1.00 0.00 C ATOM 0 H THR A 25 -2.024 -2.157 -5.627 1.00 0.00 H new ATOM 0 HA THR A 25 -1.365 0.321 -6.687 1.00 0.00 H new ATOM 0 HB THR A 25 -3.653 -1.474 -7.436 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.947 -2.824 -7.654 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.244 -0.716 -9.757 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.716 0.615 -8.675 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.013 0.416 -9.148 1.00 0.00 H new ATOM 436 N TRP A 26 -4.460 0.183 -5.488 1.00 0.00 N ATOM 437 CA TRP A 26 -5.575 0.990 -4.999 1.00 0.00 C ATOM 438 C TRP A 26 -5.085 1.956 -3.925 1.00 0.00 C ATOM 439 O TRP A 26 -5.347 3.156 -3.991 1.00 0.00 O ATOM 440 CB TRP A 26 -6.675 0.083 -4.434 1.00 0.00 C ATOM 441 CG TRP A 26 -8.005 0.762 -4.288 1.00 0.00 C ATOM 442 CD1 TRP A 26 -8.294 1.853 -3.517 1.00 0.00 C ATOM 443 CD2 TRP A 26 -9.231 0.387 -4.928 1.00 0.00 C ATOM 444 NE1 TRP A 26 -9.625 2.178 -3.640 1.00 0.00 N ATOM 445 CE2 TRP A 26 -10.219 1.294 -4.501 1.00 0.00 C ATOM 446 CE3 TRP A 26 -9.588 -0.626 -5.823 1.00 0.00 C ATOM 447 CZ2 TRP A 26 -11.539 1.217 -4.936 1.00 0.00 C ATOM 448 CZ3 TRP A 26 -10.900 -0.702 -6.254 1.00 0.00 C ATOM 449 CH2 TRP A 26 -11.861 0.216 -5.812 1.00 0.00 C ATOM 0 H TRP A 26 -4.595 -0.823 -5.386 1.00 0.00 H new ATOM 0 HA TRP A 26 -5.988 1.564 -5.828 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -6.789 -0.783 -5.086 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -6.360 -0.291 -3.460 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -7.582 2.382 -2.901 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -10.093 2.951 -3.167 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -8.853 -1.336 -6.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.282 1.922 -4.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -11.188 -1.482 -6.943 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -12.877 0.132 -6.170 1.00 0.00 H new ATOM 460 N LEU A 27 -4.348 1.421 -2.947 1.00 0.00 N ATOM 461 CA LEU A 27 -3.792 2.228 -1.863 1.00 0.00 C ATOM 462 C LEU A 27 -2.975 3.391 -2.425 1.00 0.00 C ATOM 463 O LEU A 27 -3.131 4.532 -1.988 1.00 0.00 O ATOM 464 CB LEU A 27 -2.920 1.362 -0.943 1.00 0.00 C ATOM 465 CG LEU A 27 -3.523 1.066 0.434 1.00 0.00 C ATOM 466 CD1 LEU A 27 -4.509 -0.090 0.349 1.00 0.00 C ATOM 467 CD2 LEU A 27 -2.428 0.755 1.441 1.00 0.00 C ATOM 0 H LEU A 27 -4.123 0.428 -2.886 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.618 2.635 -1.279 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.718 0.416 -1.445 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.961 1.860 -0.803 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.059 1.953 0.770 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -4.927 -0.285 1.337 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.313 0.167 -0.341 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.995 -0.981 -0.010 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.876 0.547 2.413 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.864 -0.116 1.108 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.758 1.610 1.526 1.00 0.00 H new ATOM 479 N LEU A 28 -2.118 3.098 -3.410 1.00 0.00 N ATOM 480 CA LEU A 28 -1.296 4.131 -4.044 1.00 0.00 C ATOM 481 C LEU A 28 -2.191 5.199 -4.674 1.00 0.00 C ATOM 482 O LEU A 28 -2.032 6.392 -4.408 1.00 0.00 O ATOM 483 CB LEU A 28 -0.387 3.505 -5.108 1.00 0.00 C ATOM 484 CG LEU A 28 0.275 4.494 -6.072 1.00 0.00 C ATOM 485 CD1 LEU A 28 1.343 5.306 -5.360 1.00 0.00 C ATOM 486 CD2 LEU A 28 0.875 3.758 -7.258 1.00 0.00 C ATOM 0 H LEU A 28 -1.977 2.159 -3.783 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.671 4.600 -3.284 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.395 2.936 -4.604 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.974 2.794 -5.690 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.490 5.179 -6.437 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.800 6.002 -6.063 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.890 5.864 -4.540 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.106 4.636 -4.965 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.341 4.475 -7.933 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.626 3.051 -6.905 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.089 3.219 -7.787 1.00 0.00 H new ATOM 498 N SER A 29 -3.156 4.753 -5.480 1.00 0.00 N ATOM 499 CA SER A 29 -4.106 5.665 -6.119 1.00 0.00 C ATOM 500 C SER A 29 -4.783 6.519 -5.054 1.00 0.00 C ATOM 501 O SER A 29 -4.894 7.739 -5.195 1.00 0.00 O ATOM 502 CB SER A 29 -5.155 4.882 -6.915 1.00 0.00 C ATOM 503 OG SER A 29 -5.690 5.669 -7.968 1.00 0.00 O ATOM 0 H SER A 29 -3.300 3.769 -5.705 1.00 0.00 H new ATOM 0 HA SER A 29 -3.566 6.310 -6.812 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.705 3.978 -7.325 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.958 4.564 -6.250 1.00 0.00 H new ATOM 0 HG SER A 29 -6.356 5.146 -8.462 1.00 0.00 H new ATOM 509 N SER A 30 -5.202 5.864 -3.967 1.00 0.00 N ATOM 510 CA SER A 30 -5.834 6.557 -2.848 1.00 0.00 C ATOM 511 C SER A 30 -4.875 7.595 -2.273 1.00 0.00 C ATOM 512 O SER A 30 -5.253 8.746 -2.051 1.00 0.00 O ATOM 513 CB SER A 30 -6.248 5.560 -1.761 1.00 0.00 C ATOM 514 OG SER A 30 -7.279 4.700 -2.220 1.00 0.00 O ATOM 0 H SER A 30 -5.114 4.856 -3.841 1.00 0.00 H new ATOM 0 HA SER A 30 -6.730 7.061 -3.210 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.384 4.968 -1.459 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.588 6.101 -0.878 1.00 0.00 H new ATOM 0 HG SER A 30 -7.523 4.073 -1.508 1.00 0.00 H new ATOM 520 N PHE A 31 -3.622 7.181 -2.063 1.00 0.00 N ATOM 521 CA PHE A 31 -2.583 8.070 -1.543 1.00 0.00 C ATOM 522 C PHE A 31 -2.416 9.282 -2.458 1.00 0.00 C ATOM 523 O PHE A 31 -2.324 10.415 -1.988 1.00 0.00 O ATOM 524 CB PHE A 31 -1.254 7.316 -1.418 1.00 0.00 C ATOM 525 CG PHE A 31 -0.931 6.894 -0.014 1.00 0.00 C ATOM 526 CD1 PHE A 31 -1.637 5.869 0.596 1.00 0.00 C ATOM 527 CD2 PHE A 31 0.078 7.521 0.697 1.00 0.00 C ATOM 528 CE1 PHE A 31 -1.341 5.478 1.888 1.00 0.00 C ATOM 529 CE2 PHE A 31 0.378 7.135 1.990 1.00 0.00 C ATOM 530 CZ PHE A 31 -0.332 6.112 2.586 1.00 0.00 C ATOM 0 H PHE A 31 -3.303 6.230 -2.247 1.00 0.00 H new ATOM 0 HA PHE A 31 -2.884 8.417 -0.555 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.286 6.432 -2.056 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.450 7.950 -1.792 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.428 5.370 0.055 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.638 8.321 0.236 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -1.898 4.677 2.351 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.167 7.633 2.533 1.00 0.00 H new ATOM 0 HZ PHE A 31 -0.099 5.808 3.596 1.00 0.00 H new ATOM 540 N VAL A 32 -2.395 9.037 -3.768 1.00 0.00 N ATOM 541 CA VAL A 32 -2.263 10.116 -4.745 1.00 0.00 C ATOM 542 C VAL A 32 -3.440 11.090 -4.625 1.00 0.00 C ATOM 543 O VAL A 32 -3.251 12.307 -4.644 1.00 0.00 O ATOM 544 CB VAL A 32 -2.183 9.573 -6.190 1.00 0.00 C ATOM 545 CG1 VAL A 32 -1.928 10.701 -7.178 1.00 0.00 C ATOM 546 CG2 VAL A 32 -1.097 8.512 -6.308 1.00 0.00 C ATOM 0 H VAL A 32 -2.467 8.105 -4.175 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.332 10.640 -4.528 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.142 9.115 -6.430 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.876 10.295 -8.188 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.740 11.426 -7.120 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.985 11.192 -6.935 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.058 8.144 -7.333 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.133 8.946 -6.042 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.321 7.685 -5.634 1.00 0.00 H new ATOM 556 N ALA A 33 -4.650 10.542 -4.487 1.00 0.00 N ATOM 557 CA ALA A 33 -5.861 11.354 -4.342 1.00 0.00 C ATOM 558 C ALA A 33 -5.909 12.052 -2.976 1.00 0.00 C ATOM 559 O ALA A 33 -6.151 13.259 -2.894 1.00 0.00 O ATOM 560 CB ALA A 33 -7.099 10.490 -4.549 1.00 0.00 C ATOM 0 H ALA A 33 -4.817 9.536 -4.473 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.841 12.131 -5.106 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -7.993 11.103 -4.439 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.077 10.056 -5.549 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.113 9.691 -3.807 1.00 0.00 H new ATOM 566 N TRP A 34 -5.685 11.281 -1.907 1.00 0.00 N ATOM 567 CA TRP A 34 -5.705 11.812 -0.540 1.00 0.00 C ATOM 568 C TRP A 34 -4.531 12.772 -0.305 1.00 0.00 C ATOM 569 O TRP A 34 -3.456 12.354 0.127 1.00 0.00 O ATOM 570 CB TRP A 34 -5.657 10.661 0.475 1.00 0.00 C ATOM 571 CG TRP A 34 -6.942 10.460 1.225 1.00 0.00 C ATOM 572 CD1 TRP A 34 -7.139 10.623 2.566 1.00 0.00 C ATOM 573 CD2 TRP A 34 -8.202 10.047 0.682 1.00 0.00 C ATOM 574 NE1 TRP A 34 -8.446 10.344 2.890 1.00 0.00 N ATOM 575 CE2 TRP A 34 -9.118 9.988 1.749 1.00 0.00 C ATOM 576 CE3 TRP A 34 -8.643 9.725 -0.605 1.00 0.00 C ATOM 577 CZ2 TRP A 34 -10.450 9.620 1.567 1.00 0.00 C ATOM 578 CZ3 TRP A 34 -9.964 9.360 -0.784 1.00 0.00 C ATOM 579 CH2 TRP A 34 -10.854 9.310 0.296 1.00 0.00 C ATOM 0 H TRP A 34 -5.487 10.282 -1.963 1.00 0.00 H new ATOM 0 HA TRP A 34 -6.632 12.369 -0.405 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -5.404 9.738 -0.048 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.856 10.852 1.189 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -6.379 10.927 3.270 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -8.849 10.394 3.826 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -7.964 9.761 -1.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -11.138 9.581 2.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -10.316 9.109 -1.774 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -11.880 9.021 0.123 1.00 0.00 H new ATOM 850 N ILE A 160 5.343 13.034 -6.476 1.00 0.00 N ATOM 851 CA ILE A 160 4.858 11.755 -6.996 1.00 0.00 C ATOM 852 C ILE A 160 5.844 10.618 -6.714 1.00 0.00 C ATOM 853 O ILE A 160 5.435 9.521 -6.333 1.00 0.00 O ATOM 854 CB ILE A 160 4.550 11.819 -8.516 1.00 0.00 C ATOM 855 CG1 ILE A 160 5.829 11.999 -9.351 1.00 0.00 C ATOM 856 CG2 ILE A 160 3.556 12.936 -8.811 1.00 0.00 C ATOM 857 CD1 ILE A 160 6.439 13.385 -9.271 1.00 0.00 C ATOM 0 HA ILE A 160 3.927 11.548 -6.469 1.00 0.00 H new ATOM 0 HB ILE A 160 4.105 10.866 -8.802 1.00 0.00 H new ATOM 0 HG12 ILE A 160 6.569 11.270 -9.021 1.00 0.00 H new ATOM 0 HG13 ILE A 160 5.603 11.774 -10.393 1.00 0.00 H new ATOM 0 HG21 ILE A 160 3.351 12.967 -9.881 1.00 0.00 H new ATOM 0 HG22 ILE A 160 2.629 12.750 -8.269 1.00 0.00 H new ATOM 0 HG23 ILE A 160 3.977 13.890 -8.494 1.00 0.00 H new ATOM 0 HD11 ILE A 160 7.336 13.424 -9.889 1.00 0.00 H new ATOM 0 HD12 ILE A 160 5.719 14.121 -9.630 1.00 0.00 H new ATOM 0 HD13 ILE A 160 6.701 13.608 -8.237 1.00 0.00 H new ATOM 869 N VAL A 161 7.142 10.885 -6.885 1.00 0.00 N ATOM 870 CA VAL A 161 8.166 9.872 -6.628 1.00 0.00 C ATOM 871 C VAL A 161 8.128 9.420 -5.167 1.00 0.00 C ATOM 872 O VAL A 161 8.215 8.227 -4.882 1.00 0.00 O ATOM 873 CB VAL A 161 9.586 10.374 -6.995 1.00 0.00 C ATOM 874 CG1 VAL A 161 10.146 11.300 -5.925 1.00 0.00 C ATOM 875 CG2 VAL A 161 10.522 9.197 -7.222 1.00 0.00 C ATOM 0 H VAL A 161 7.505 11.786 -7.197 1.00 0.00 H new ATOM 0 HA VAL A 161 7.940 9.020 -7.269 1.00 0.00 H new ATOM 0 HB VAL A 161 9.507 10.946 -7.919 1.00 0.00 H new ATOM 0 HG11 VAL A 161 11.142 11.632 -6.216 1.00 0.00 H new ATOM 0 HG12 VAL A 161 9.493 12.166 -5.815 1.00 0.00 H new ATOM 0 HG13 VAL A 161 10.204 10.766 -4.976 1.00 0.00 H new ATOM 0 HG21 VAL A 161 11.515 9.566 -7.479 1.00 0.00 H new ATOM 0 HG22 VAL A 161 10.581 8.599 -6.313 1.00 0.00 H new ATOM 0 HG23 VAL A 161 10.142 8.582 -8.037 1.00 0.00 H new ATOM 885 N ALA A 162 7.964 10.377 -4.247 1.00 0.00 N ATOM 886 CA ALA A 162 7.883 10.068 -2.821 1.00 0.00 C ATOM 887 C ALA A 162 6.571 9.348 -2.508 1.00 0.00 C ATOM 888 O ALA A 162 6.569 8.284 -1.884 1.00 0.00 O ATOM 889 CB ALA A 162 8.012 11.342 -1.996 1.00 0.00 C ATOM 0 H ALA A 162 7.885 11.370 -4.467 1.00 0.00 H new ATOM 0 HA ALA A 162 8.707 9.406 -2.557 1.00 0.00 H new ATOM 0 HB1 ALA A 162 7.950 11.097 -0.936 1.00 0.00 H new ATOM 0 HB2 ALA A 162 8.972 11.814 -2.204 1.00 0.00 H new ATOM 0 HB3 ALA A 162 7.206 12.028 -2.258 1.00 0.00 H new ATOM 895 N GLY A 163 5.459 9.924 -2.979 1.00 0.00 N ATOM 896 CA GLY A 163 4.153 9.315 -2.772 1.00 0.00 C ATOM 897 C GLY A 163 4.122 7.891 -3.284 1.00 0.00 C ATOM 898 O GLY A 163 3.609 7.001 -2.614 1.00 0.00 O ATOM 0 H GLY A 163 5.443 10.801 -3.500 1.00 0.00 H new ATOM 0 HA2 GLY A 163 3.908 9.327 -1.710 1.00 0.00 H new ATOM 0 HA3 GLY A 163 3.390 9.904 -3.282 1.00 0.00 H new ATOM 902 N GLN A 164 4.703 7.678 -4.467 1.00 0.00 N ATOM 903 CA GLN A 164 4.775 6.346 -5.064 1.00 0.00 C ATOM 904 C GLN A 164 5.752 5.466 -4.279 1.00 0.00 C ATOM 905 O GLN A 164 5.500 4.279 -4.067 1.00 0.00 O ATOM 906 CB GLN A 164 5.204 6.436 -6.530 1.00 0.00 C ATOM 907 CG GLN A 164 5.023 5.133 -7.297 1.00 0.00 C ATOM 908 CD GLN A 164 4.950 5.338 -8.797 1.00 0.00 C ATOM 909 OE1 GLN A 164 5.612 6.214 -9.350 1.00 0.00 O ATOM 910 NE2 GLN A 164 4.145 4.528 -9.468 1.00 0.00 N ATOM 0 H GLN A 164 5.131 8.413 -5.030 1.00 0.00 H new ATOM 0 HA GLN A 164 3.784 5.895 -5.022 1.00 0.00 H new ATOM 0 HB2 GLN A 164 4.628 7.220 -7.021 1.00 0.00 H new ATOM 0 HB3 GLN A 164 6.252 6.733 -6.576 1.00 0.00 H new ATOM 0 HG2 GLN A 164 5.852 4.463 -7.067 1.00 0.00 H new ATOM 0 HG3 GLN A 164 4.112 4.641 -6.958 1.00 0.00 H new ATOM 0 HE21 GLN A 164 3.612 3.813 -8.973 1.00 0.00 H new ATOM 0 HE22 GLN A 164 4.058 4.619 -10.480 1.00 0.00 H new ATOM 919 N LEU A 165 6.867 6.061 -3.848 1.00 0.00 N ATOM 920 CA LEU A 165 7.882 5.341 -3.078 1.00 0.00 C ATOM 921 C LEU A 165 7.290 4.757 -1.792 1.00 0.00 C ATOM 922 O LEU A 165 7.665 3.659 -1.382 1.00 0.00 O ATOM 923 CB LEU A 165 9.052 6.271 -2.740 1.00 0.00 C ATOM 924 CG LEU A 165 10.357 5.566 -2.371 1.00 0.00 C ATOM 925 CD1 LEU A 165 11.250 5.427 -3.592 1.00 0.00 C ATOM 926 CD2 LEU A 165 11.079 6.326 -1.271 1.00 0.00 C ATOM 0 H LEU A 165 7.089 7.042 -4.020 1.00 0.00 H new ATOM 0 HA LEU A 165 8.246 4.517 -3.692 1.00 0.00 H new ATOM 0 HB2 LEU A 165 9.238 6.921 -3.595 1.00 0.00 H new ATOM 0 HB3 LEU A 165 8.757 6.913 -1.910 1.00 0.00 H new ATOM 0 HG LEU A 165 10.117 4.569 -2.003 1.00 0.00 H new ATOM 0 HD11 LEU A 165 12.175 4.923 -3.311 1.00 0.00 H new ATOM 0 HD12 LEU A 165 10.735 4.842 -4.355 1.00 0.00 H new ATOM 0 HD13 LEU A 165 11.482 6.416 -3.988 1.00 0.00 H new ATOM 0 HD21 LEU A 165 12.006 5.810 -1.021 1.00 0.00 H new ATOM 0 HD22 LEU A 165 11.307 7.335 -1.615 1.00 0.00 H new ATOM 0 HD23 LEU A 165 10.443 6.379 -0.387 1.00 0.00 H new ATOM 938 N ILE A 166 6.364 5.493 -1.163 1.00 0.00 N ATOM 939 CA ILE A 166 5.721 5.037 0.077 1.00 0.00 C ATOM 940 C ILE A 166 5.192 3.602 -0.069 1.00 0.00 C ATOM 941 O ILE A 166 5.682 2.688 0.599 1.00 0.00 O ATOM 942 CB ILE A 166 4.575 5.988 0.509 1.00 0.00 C ATOM 943 CG1 ILE A 166 5.139 7.344 0.944 1.00 0.00 C ATOM 944 CG2 ILE A 166 3.754 5.372 1.635 1.00 0.00 C ATOM 945 CD1 ILE A 166 6.145 7.256 2.072 1.00 0.00 C ATOM 0 H ILE A 166 6.044 6.404 -1.491 1.00 0.00 H new ATOM 0 HA ILE A 166 6.483 5.049 0.856 1.00 0.00 H new ATOM 0 HB ILE A 166 3.920 6.140 -0.349 1.00 0.00 H new ATOM 0 HG12 ILE A 166 5.611 7.823 0.086 1.00 0.00 H new ATOM 0 HG13 ILE A 166 4.315 7.987 1.254 1.00 0.00 H new ATOM 0 HG21 ILE A 166 2.956 6.058 1.921 1.00 0.00 H new ATOM 0 HG22 ILE A 166 3.320 4.431 1.296 1.00 0.00 H new ATOM 0 HG23 ILE A 166 4.398 5.186 2.495 1.00 0.00 H new ATOM 0 HD11 ILE A 166 6.498 8.256 2.323 1.00 0.00 H new ATOM 0 HD12 ILE A 166 5.673 6.808 2.946 1.00 0.00 H new ATOM 0 HD13 ILE A 166 6.989 6.641 1.760 1.00 0.00 H new ATOM 957 N PRO A 167 4.203 3.363 -0.960 1.00 0.00 N ATOM 958 CA PRO A 167 3.664 2.018 -1.181 1.00 0.00 C ATOM 959 C PRO A 167 4.734 1.061 -1.715 1.00 0.00 C ATOM 960 O PRO A 167 4.628 -0.149 -1.539 1.00 0.00 O ATOM 961 CB PRO A 167 2.556 2.228 -2.220 1.00 0.00 C ATOM 962 CG PRO A 167 2.884 3.523 -2.878 1.00 0.00 C ATOM 963 CD PRO A 167 3.560 4.362 -1.830 1.00 0.00 C ATOM 0 HA PRO A 167 3.302 1.565 -0.258 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.533 1.413 -2.943 1.00 0.00 H new ATOM 0 HB3 PRO A 167 1.574 2.263 -1.748 1.00 0.00 H new ATOM 0 HG2 PRO A 167 3.538 3.370 -3.736 1.00 0.00 H new ATOM 0 HG3 PRO A 167 1.983 4.012 -3.247 1.00 0.00 H new ATOM 0 HD2 PRO A 167 4.290 5.043 -2.269 1.00 0.00 H new ATOM 0 HD3 PRO A 167 2.844 4.973 -1.280 1.00 0.00 H new ATOM 971 N TRP A 168 5.767 1.618 -2.357 1.00 0.00 N ATOM 972 CA TRP A 168 6.863 0.817 -2.906 1.00 0.00 C ATOM 973 C TRP A 168 7.680 0.170 -1.782 1.00 0.00 C ATOM 974 O TRP A 168 7.750 -1.059 -1.683 1.00 0.00 O ATOM 975 CB TRP A 168 7.769 1.695 -3.781 1.00 0.00 C ATOM 976 CG TRP A 168 7.802 1.275 -5.218 1.00 0.00 C ATOM 977 CD1 TRP A 168 6.731 1.102 -6.046 1.00 0.00 C ATOM 978 CD2 TRP A 168 8.966 0.978 -5.998 1.00 0.00 C ATOM 979 NE1 TRP A 168 7.157 0.710 -7.293 1.00 0.00 N ATOM 980 CE2 TRP A 168 8.525 0.629 -7.288 1.00 0.00 C ATOM 981 CE3 TRP A 168 10.339 0.973 -5.731 1.00 0.00 C ATOM 982 CZ2 TRP A 168 9.407 0.279 -8.307 1.00 0.00 C ATOM 983 CZ3 TRP A 168 11.214 0.625 -6.743 1.00 0.00 C ATOM 984 CH2 TRP A 168 10.745 0.283 -8.018 1.00 0.00 C ATOM 0 H TRP A 168 5.865 2.622 -2.508 1.00 0.00 H new ATOM 0 HA TRP A 168 6.436 0.023 -3.519 1.00 0.00 H new ATOM 0 HB2 TRP A 168 7.428 2.728 -3.721 1.00 0.00 H new ATOM 0 HB3 TRP A 168 8.782 1.670 -3.380 1.00 0.00 H new ATOM 0 HD1 TRP A 168 5.699 1.251 -5.763 1.00 0.00 H new ATOM 0 HE1 TRP A 168 6.554 0.512 -8.091 1.00 0.00 H new ATOM 0 HE3 TRP A 168 10.709 1.236 -4.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 168 9.048 0.014 -9.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 168 12.276 0.617 -6.548 1.00 0.00 H new ATOM 0 HH2 TRP A 168 11.453 0.017 -8.789 1.00 0.00 H new ATOM 995 N LEU A 169 8.281 1.003 -0.929 1.00 0.00 N ATOM 996 CA LEU A 169 9.078 0.510 0.196 1.00 0.00 C ATOM 997 C LEU A 169 8.241 -0.414 1.084 1.00 0.00 C ATOM 998 O LEU A 169 8.730 -1.442 1.548 1.00 0.00 O ATOM 999 CB LEU A 169 9.654 1.675 1.015 1.00 0.00 C ATOM 1000 CG LEU A 169 8.627 2.565 1.721 1.00 0.00 C ATOM 1001 CD1 LEU A 169 8.506 2.183 3.187 1.00 0.00 C ATOM 1002 CD2 LEU A 169 9.013 4.028 1.588 1.00 0.00 C ATOM 0 H LEU A 169 8.231 2.020 -0.996 1.00 0.00 H new ATOM 0 HA LEU A 169 9.913 -0.063 -0.206 1.00 0.00 H new ATOM 0 HB2 LEU A 169 10.330 1.267 1.766 1.00 0.00 H new ATOM 0 HB3 LEU A 169 10.253 2.299 0.352 1.00 0.00 H new ATOM 0 HG LEU A 169 7.658 2.415 1.244 1.00 0.00 H new ATOM 0 HD11 LEU A 169 7.772 2.827 3.671 1.00 0.00 H new ATOM 0 HD12 LEU A 169 8.187 1.144 3.267 1.00 0.00 H new ATOM 0 HD13 LEU A 169 9.473 2.304 3.676 1.00 0.00 H new ATOM 0 HD21 LEU A 169 8.273 4.647 2.095 1.00 0.00 H new ATOM 0 HD22 LEU A 169 9.992 4.189 2.040 1.00 0.00 H new ATOM 0 HD23 LEU A 169 9.052 4.300 0.533 1.00 0.00 H new ATOM 1014 N VAL A 170 6.973 -0.052 1.292 1.00 0.00 N ATOM 1015 CA VAL A 170 6.061 -0.864 2.101 1.00 0.00 C ATOM 1016 C VAL A 170 5.688 -2.157 1.364 1.00 0.00 C ATOM 1017 O VAL A 170 5.507 -3.207 1.985 1.00 0.00 O ATOM 1018 CB VAL A 170 4.775 -0.080 2.453 1.00 0.00 C ATOM 1019 CG1 VAL A 170 3.782 -0.967 3.190 1.00 0.00 C ATOM 1020 CG2 VAL A 170 5.107 1.148 3.287 1.00 0.00 C ATOM 0 H VAL A 170 6.555 0.797 0.912 1.00 0.00 H new ATOM 0 HA VAL A 170 6.580 -1.115 3.026 1.00 0.00 H new ATOM 0 HB VAL A 170 4.315 0.247 1.521 1.00 0.00 H new ATOM 0 HG11 VAL A 170 2.886 -0.392 3.426 1.00 0.00 H new ATOM 0 HG12 VAL A 170 3.513 -1.815 2.559 1.00 0.00 H new ATOM 0 HG13 VAL A 170 4.234 -1.330 4.113 1.00 0.00 H new ATOM 0 HG21 VAL A 170 4.189 1.686 3.524 1.00 0.00 H new ATOM 0 HG22 VAL A 170 5.596 0.839 4.211 1.00 0.00 H new ATOM 0 HG23 VAL A 170 5.775 1.800 2.724 1.00 0.00 H new ATOM 1030 N ALA A 171 5.585 -2.073 0.035 1.00 0.00 N ATOM 1031 CA ALA A 171 5.246 -3.229 -0.792 1.00 0.00 C ATOM 1032 C ALA A 171 6.329 -4.302 -0.710 1.00 0.00 C ATOM 1033 O ALA A 171 6.018 -5.480 -0.570 1.00 0.00 O ATOM 1034 CB ALA A 171 5.030 -2.806 -2.238 1.00 0.00 C ATOM 0 H ALA A 171 5.733 -1.212 -0.491 1.00 0.00 H new ATOM 0 HA ALA A 171 4.318 -3.654 -0.409 1.00 0.00 H new ATOM 0 HB1 ALA A 171 4.778 -3.680 -2.839 1.00 0.00 H new ATOM 0 HB2 ALA A 171 4.215 -2.084 -2.288 1.00 0.00 H new ATOM 0 HB3 ALA A 171 5.942 -2.351 -2.624 1.00 0.00 H new ATOM 1040 N LEU A 172 7.599 -3.886 -0.796 1.00 0.00 N ATOM 1041 CA LEU A 172 8.729 -4.825 -0.728 1.00 0.00 C ATOM 1042 C LEU A 172 8.469 -5.926 0.312 1.00 0.00 C ATOM 1043 O LEU A 172 8.327 -7.101 -0.043 1.00 0.00 O ATOM 1044 CB LEU A 172 10.032 -4.078 -0.408 1.00 0.00 C ATOM 1045 CG LEU A 172 10.902 -3.743 -1.620 1.00 0.00 C ATOM 1046 CD1 LEU A 172 10.397 -2.488 -2.314 1.00 0.00 C ATOM 1047 CD2 LEU A 172 12.351 -3.568 -1.200 1.00 0.00 C ATOM 0 H LEU A 172 7.870 -2.910 -0.912 1.00 0.00 H new ATOM 0 HA LEU A 172 8.832 -5.300 -1.704 1.00 0.00 H new ATOM 0 HB2 LEU A 172 9.784 -3.151 0.109 1.00 0.00 H new ATOM 0 HB3 LEU A 172 10.618 -4.682 0.285 1.00 0.00 H new ATOM 0 HG LEU A 172 10.841 -4.573 -2.324 1.00 0.00 H new ATOM 0 HD11 LEU A 172 11.030 -2.268 -3.173 1.00 0.00 H new ATOM 0 HD12 LEU A 172 9.372 -2.645 -2.649 1.00 0.00 H new ATOM 0 HD13 LEU A 172 10.426 -1.650 -1.617 1.00 0.00 H new ATOM 0 HD21 LEU A 172 12.957 -3.330 -2.074 1.00 0.00 H new ATOM 0 HD22 LEU A 172 12.424 -2.757 -0.476 1.00 0.00 H new ATOM 0 HD23 LEU A 172 12.713 -4.492 -0.748 1.00 0.00 H new ATOM 1059 N PRO A 173 8.373 -5.564 1.611 1.00 0.00 N ATOM 1060 CA PRO A 173 8.096 -6.539 2.670 1.00 0.00 C ATOM 1061 C PRO A 173 6.725 -7.190 2.487 1.00 0.00 C ATOM 1062 O PRO A 173 6.572 -8.390 2.706 1.00 0.00 O ATOM 1063 CB PRO A 173 8.142 -5.708 3.959 1.00 0.00 C ATOM 1064 CG PRO A 173 7.908 -4.303 3.522 1.00 0.00 C ATOM 1065 CD PRO A 173 8.493 -4.194 2.141 1.00 0.00 C ATOM 0 HA PRO A 173 8.811 -7.362 2.672 1.00 0.00 H new ATOM 0 HB2 PRO A 173 7.379 -6.034 4.666 1.00 0.00 H new ATOM 0 HB3 PRO A 173 9.105 -5.810 4.460 1.00 0.00 H new ATOM 0 HG2 PRO A 173 6.843 -4.069 3.514 1.00 0.00 H new ATOM 0 HG3 PRO A 173 8.384 -3.598 4.204 1.00 0.00 H new ATOM 0 HD2 PRO A 173 7.947 -3.477 1.528 1.00 0.00 H new ATOM 0 HD3 PRO A 173 9.531 -3.863 2.169 1.00 0.00 H new ATOM 1073 N ILE A 174 5.737 -6.394 2.057 1.00 0.00 N ATOM 1074 CA ILE A 174 4.387 -6.904 1.813 1.00 0.00 C ATOM 1075 C ILE A 174 4.431 -8.143 0.913 1.00 0.00 C ATOM 1076 O ILE A 174 3.803 -9.156 1.211 1.00 0.00 O ATOM 1077 CB ILE A 174 3.464 -5.808 1.206 1.00 0.00 C ATOM 1078 CG1 ILE A 174 2.281 -5.537 2.138 1.00 0.00 C ATOM 1079 CG2 ILE A 174 2.960 -6.188 -0.181 1.00 0.00 C ATOM 1080 CD1 ILE A 174 2.189 -4.098 2.595 1.00 0.00 C ATOM 0 H ILE A 174 5.850 -5.397 1.872 1.00 0.00 H new ATOM 0 HA ILE A 174 3.963 -7.193 2.774 1.00 0.00 H new ATOM 0 HB ILE A 174 4.060 -4.901 1.102 1.00 0.00 H new ATOM 0 HG12 ILE A 174 1.357 -5.807 1.627 1.00 0.00 H new ATOM 0 HG13 ILE A 174 2.362 -6.183 3.012 1.00 0.00 H new ATOM 0 HG21 ILE A 174 2.320 -5.394 -0.566 1.00 0.00 H new ATOM 0 HG22 ILE A 174 3.808 -6.327 -0.851 1.00 0.00 H new ATOM 0 HG23 ILE A 174 2.391 -7.116 -0.120 1.00 0.00 H new ATOM 0 HD11 ILE A 174 1.328 -3.979 3.252 1.00 0.00 H new ATOM 0 HD12 ILE A 174 3.097 -3.829 3.135 1.00 0.00 H new ATOM 0 HD13 ILE A 174 2.076 -3.447 1.728 1.00 0.00 H new ATOM 1092 N MET A 175 5.194 -8.051 -0.180 1.00 0.00 N ATOM 1093 CA MET A 175 5.346 -9.160 -1.120 1.00 0.00 C ATOM 1094 C MET A 175 5.936 -10.374 -0.409 1.00 0.00 C ATOM 1095 O MET A 175 5.420 -11.487 -0.529 1.00 0.00 O ATOM 1096 CB MET A 175 6.242 -8.744 -2.293 1.00 0.00 C ATOM 1097 CG MET A 175 5.551 -7.835 -3.298 1.00 0.00 C ATOM 1098 SD MET A 175 5.421 -8.582 -4.934 1.00 0.00 S ATOM 1099 CE MET A 175 4.066 -7.641 -5.631 1.00 0.00 C ATOM 0 H MET A 175 5.718 -7.214 -0.435 1.00 0.00 H new ATOM 0 HA MET A 175 4.363 -9.425 -1.510 1.00 0.00 H new ATOM 0 HB2 MET A 175 7.124 -8.236 -1.903 1.00 0.00 H new ATOM 0 HB3 MET A 175 6.592 -9.639 -2.807 1.00 0.00 H new ATOM 0 HG2 MET A 175 4.553 -7.590 -2.934 1.00 0.00 H new ATOM 0 HG3 MET A 175 6.102 -6.898 -3.373 1.00 0.00 H new ATOM 0 HE1 MET A 175 3.866 -7.988 -6.645 1.00 0.00 H new ATOM 0 HE2 MET A 175 3.175 -7.777 -5.018 1.00 0.00 H new ATOM 0 HE3 MET A 175 4.331 -6.584 -5.655 1.00 0.00 H new ATOM 1109 N LEU A 176 7.004 -10.145 0.359 1.00 0.00 N ATOM 1110 CA LEU A 176 7.644 -11.215 1.122 1.00 0.00 C ATOM 1111 C LEU A 176 6.623 -11.863 2.057 1.00 0.00 C ATOM 1112 O LEU A 176 6.489 -13.090 2.101 1.00 0.00 O ATOM 1113 CB LEU A 176 8.821 -10.657 1.932 1.00 0.00 C ATOM 1114 CG LEU A 176 10.168 -10.641 1.206 1.00 0.00 C ATOM 1115 CD1 LEU A 176 10.083 -9.824 -0.073 1.00 0.00 C ATOM 1116 CD2 LEU A 176 11.254 -10.089 2.116 1.00 0.00 C ATOM 0 H LEU A 176 7.442 -9.230 0.468 1.00 0.00 H new ATOM 0 HA LEU A 176 8.023 -11.967 0.430 1.00 0.00 H new ATOM 0 HB2 LEU A 176 8.580 -9.639 2.237 1.00 0.00 H new ATOM 0 HB3 LEU A 176 8.925 -11.247 2.843 1.00 0.00 H new ATOM 0 HG LEU A 176 10.424 -11.666 0.939 1.00 0.00 H new ATOM 0 HD11 LEU A 176 11.052 -9.827 -0.572 1.00 0.00 H new ATOM 0 HD12 LEU A 176 9.333 -10.259 -0.734 1.00 0.00 H new ATOM 0 HD13 LEU A 176 9.802 -8.799 0.168 1.00 0.00 H new ATOM 0 HD21 LEU A 176 12.206 -10.084 1.585 1.00 0.00 H new ATOM 0 HD22 LEU A 176 10.998 -9.072 2.412 1.00 0.00 H new ATOM 0 HD23 LEU A 176 11.337 -10.715 3.004 1.00 0.00 H new ATOM 1128 N ILE A 177 5.893 -11.017 2.784 1.00 0.00 N ATOM 1129 CA ILE A 177 4.858 -11.466 3.712 1.00 0.00 C ATOM 1130 C ILE A 177 3.792 -12.281 2.976 1.00 0.00 C ATOM 1131 O ILE A 177 3.456 -13.392 3.386 1.00 0.00 O ATOM 1132 CB ILE A 177 4.196 -10.258 4.418 1.00 0.00 C ATOM 1133 CG1 ILE A 177 5.190 -9.584 5.368 1.00 0.00 C ATOM 1134 CG2 ILE A 177 2.946 -10.677 5.178 1.00 0.00 C ATOM 1135 CD1 ILE A 177 4.908 -8.114 5.594 1.00 0.00 C ATOM 0 H ILE A 177 6.003 -10.004 2.746 1.00 0.00 H new ATOM 0 HA ILE A 177 5.331 -12.098 4.463 1.00 0.00 H new ATOM 0 HB ILE A 177 3.900 -9.545 3.649 1.00 0.00 H new ATOM 0 HG12 ILE A 177 5.171 -10.101 6.327 1.00 0.00 H new ATOM 0 HG13 ILE A 177 6.197 -9.695 4.966 1.00 0.00 H new ATOM 0 HG21 ILE A 177 2.505 -9.806 5.662 1.00 0.00 H new ATOM 0 HG22 ILE A 177 2.226 -11.109 4.483 1.00 0.00 H new ATOM 0 HG23 ILE A 177 3.210 -11.417 5.933 1.00 0.00 H new ATOM 0 HD11 ILE A 177 5.651 -7.702 6.277 1.00 0.00 H new ATOM 0 HD12 ILE A 177 4.956 -7.584 4.643 1.00 0.00 H new ATOM 0 HD13 ILE A 177 3.914 -7.996 6.025 1.00 0.00 H new ATOM 1147 N ILE A 178 3.275 -11.729 1.876 1.00 0.00 N ATOM 1148 CA ILE A 178 2.260 -12.414 1.076 1.00 0.00 C ATOM 1149 C ILE A 178 2.770 -13.781 0.619 1.00 0.00 C ATOM 1150 O ILE A 178 2.050 -14.776 0.695 1.00 0.00 O ATOM 1151 CB ILE A 178 1.837 -11.573 -0.151 1.00 0.00 C ATOM 1152 CG1 ILE A 178 1.108 -10.302 0.299 1.00 0.00 C ATOM 1153 CG2 ILE A 178 0.953 -12.388 -1.087 1.00 0.00 C ATOM 1154 CD1 ILE A 178 -0.166 -10.567 1.074 1.00 0.00 C ATOM 0 H ILE A 178 3.543 -10.811 1.520 1.00 0.00 H new ATOM 0 HA ILE A 178 1.384 -12.551 1.710 1.00 0.00 H new ATOM 0 HB ILE A 178 2.737 -11.286 -0.695 1.00 0.00 H new ATOM 0 HG12 ILE A 178 1.781 -9.709 0.918 1.00 0.00 H new ATOM 0 HG13 ILE A 178 0.869 -9.702 -0.579 1.00 0.00 H new ATOM 0 HG21 ILE A 178 0.668 -11.776 -1.943 1.00 0.00 H new ATOM 0 HG22 ILE A 178 1.501 -13.264 -1.434 1.00 0.00 H new ATOM 0 HG23 ILE A 178 0.057 -12.708 -0.555 1.00 0.00 H new ATOM 0 HD11 ILE A 178 -0.623 -9.619 1.357 1.00 0.00 H new ATOM 0 HD12 ILE A 178 -0.859 -11.133 0.452 1.00 0.00 H new ATOM 0 HD13 ILE A 178 0.067 -11.140 1.972 1.00 0.00 H new ATOM 1166 N MET A 179 4.024 -13.825 0.169 1.00 0.00 N ATOM 1167 CA MET A 179 4.632 -15.080 -0.269 1.00 0.00 C ATOM 1168 C MET A 179 4.751 -16.057 0.904 1.00 0.00 C ATOM 1169 O MET A 179 4.341 -17.216 0.802 1.00 0.00 O ATOM 1170 CB MET A 179 6.013 -14.819 -0.882 1.00 0.00 C ATOM 1171 CG MET A 179 6.687 -16.068 -1.428 1.00 0.00 C ATOM 1172 SD MET A 179 8.238 -16.443 -0.591 1.00 0.00 S ATOM 1173 CE MET A 179 7.908 -18.102 0.000 1.00 0.00 C ATOM 0 H MET A 179 4.635 -13.011 0.099 1.00 0.00 H new ATOM 0 HA MET A 179 3.990 -15.526 -1.029 1.00 0.00 H new ATOM 0 HB2 MET A 179 5.911 -14.091 -1.687 1.00 0.00 H new ATOM 0 HB3 MET A 179 6.657 -14.371 -0.126 1.00 0.00 H new ATOM 0 HG2 MET A 179 6.009 -16.916 -1.326 1.00 0.00 H new ATOM 0 HG3 MET A 179 6.876 -15.938 -2.494 1.00 0.00 H new ATOM 0 HE1 MET A 179 8.777 -18.475 0.541 1.00 0.00 H new ATOM 0 HE2 MET A 179 7.045 -18.086 0.666 1.00 0.00 H new ATOM 0 HE3 MET A 179 7.700 -18.755 -0.847 1.00 0.00 H new ATOM 1183 N MET A 180 5.309 -15.579 2.018 1.00 0.00 N ATOM 1184 CA MET A 180 5.478 -16.410 3.212 1.00 0.00 C ATOM 1185 C MET A 180 4.133 -16.954 3.705 1.00 0.00 C ATOM 1186 O MET A 180 3.990 -18.162 3.915 1.00 0.00 O ATOM 1187 CB MET A 180 6.174 -15.614 4.322 1.00 0.00 C ATOM 1188 CG MET A 180 7.688 -15.750 4.309 1.00 0.00 C ATOM 1189 SD MET A 180 8.529 -14.156 4.301 1.00 0.00 S ATOM 1190 CE MET A 180 9.986 -14.547 3.336 1.00 0.00 C ATOM 0 H MET A 180 5.651 -14.623 2.118 1.00 0.00 H new ATOM 0 HA MET A 180 6.105 -17.261 2.944 1.00 0.00 H new ATOM 0 HB2 MET A 180 5.911 -14.561 4.222 1.00 0.00 H new ATOM 0 HB3 MET A 180 5.796 -15.947 5.289 1.00 0.00 H new ATOM 0 HG2 MET A 180 8.005 -16.319 5.183 1.00 0.00 H new ATOM 0 HG3 MET A 180 7.990 -16.320 3.430 1.00 0.00 H new ATOM 0 HE1 MET A 180 10.609 -13.658 3.242 1.00 0.00 H new ATOM 0 HE2 MET A 180 10.551 -15.335 3.833 1.00 0.00 H new ATOM 0 HE3 MET A 180 9.686 -14.886 2.345 1.00 0.00 H new ATOM 1200 N VAL A 181 3.141 -16.069 3.862 1.00 0.00 N ATOM 1201 CA VAL A 181 1.810 -16.492 4.305 1.00 0.00 C ATOM 1202 C VAL A 181 1.197 -17.460 3.294 1.00 0.00 C ATOM 1203 O VAL A 181 0.585 -18.460 3.672 1.00 0.00 O ATOM 1204 CB VAL A 181 0.856 -15.295 4.541 1.00 0.00 C ATOM 1205 CG1 VAL A 181 0.546 -14.559 3.249 1.00 0.00 C ATOM 1206 CG2 VAL A 181 -0.428 -15.759 5.210 1.00 0.00 C ATOM 0 H VAL A 181 3.234 -15.068 3.691 1.00 0.00 H new ATOM 0 HA VAL A 181 1.938 -16.997 5.262 1.00 0.00 H new ATOM 0 HB VAL A 181 1.366 -14.596 5.204 1.00 0.00 H new ATOM 0 HG11 VAL A 181 -0.126 -13.726 3.457 1.00 0.00 H new ATOM 0 HG12 VAL A 181 1.471 -14.179 2.816 1.00 0.00 H new ATOM 0 HG13 VAL A 181 0.070 -15.243 2.546 1.00 0.00 H new ATOM 0 HG21 VAL A 181 -1.086 -14.904 5.368 1.00 0.00 H new ATOM 0 HG22 VAL A 181 -0.928 -16.488 4.572 1.00 0.00 H new ATOM 0 HG23 VAL A 181 -0.193 -16.218 6.170 1.00 0.00 H new ATOM 1216 N LEU A 182 1.401 -17.175 2.005 1.00 0.00 N ATOM 1217 CA LEU A 182 0.906 -18.041 0.939 1.00 0.00 C ATOM 1218 C LEU A 182 1.582 -19.408 1.026 1.00 0.00 C ATOM 1219 O LEU A 182 0.943 -20.439 0.818 1.00 0.00 O ATOM 1220 CB LEU A 182 1.169 -17.411 -0.435 1.00 0.00 C ATOM 1221 CG LEU A 182 -0.014 -16.660 -1.049 1.00 0.00 C ATOM 1222 CD1 LEU A 182 -0.705 -15.802 -0.005 1.00 0.00 C ATOM 1223 CD2 LEU A 182 0.452 -15.806 -2.217 1.00 0.00 C ATOM 0 H LEU A 182 1.906 -16.351 1.678 1.00 0.00 H new ATOM 0 HA LEU A 182 -0.170 -18.164 1.061 1.00 0.00 H new ATOM 0 HB2 LEU A 182 2.008 -16.721 -0.345 1.00 0.00 H new ATOM 0 HB3 LEU A 182 1.475 -18.198 -1.124 1.00 0.00 H new ATOM 0 HG LEU A 182 -0.732 -17.392 -1.418 1.00 0.00 H new ATOM 0 HD11 LEU A 182 -1.543 -15.277 -0.463 1.00 0.00 H new ATOM 0 HD12 LEU A 182 -1.071 -16.436 0.802 1.00 0.00 H new ATOM 0 HD13 LEU A 182 0.003 -15.076 0.396 1.00 0.00 H new ATOM 0 HD21 LEU A 182 -0.400 -15.277 -2.644 1.00 0.00 H new ATOM 0 HD22 LEU A 182 1.189 -15.083 -1.868 1.00 0.00 H new ATOM 0 HD23 LEU A 182 0.901 -16.444 -2.978 1.00 0.00 H new