USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=7 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= 0.126 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -69:sc= -0.194 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -106:sc= 0.675 USER MOD Single : A 164 GLN : amide:sc= -0.12 X(o=-0.12,f=-0.49) USER MOD Single : A 175 MET CE :methyl 167:sc= -0.46 (180deg=-0.754) USER MOD Single : A 179 MET CE :methyl 172:sc= 0 (180deg=-0.0527) USER MOD Single : A 180 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 237 N LEU A 14 -0.324 -17.109 -4.407 1.00 0.00 N ATOM 238 CA LEU A 14 -0.867 -16.791 -5.737 1.00 0.00 C ATOM 239 C LEU A 14 -2.081 -15.862 -5.630 1.00 0.00 C ATOM 240 O LEU A 14 -2.124 -14.808 -6.265 1.00 0.00 O ATOM 241 CB LEU A 14 -1.236 -18.073 -6.502 1.00 0.00 C ATOM 242 CG LEU A 14 -0.461 -18.298 -7.803 1.00 0.00 C ATOM 243 CD1 LEU A 14 0.885 -18.941 -7.517 1.00 0.00 C ATOM 244 CD2 LEU A 14 -1.267 -19.164 -8.758 1.00 0.00 C ATOM 0 HA LEU A 14 -0.089 -16.271 -6.296 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.072 -18.929 -5.847 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.301 -18.047 -6.732 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.289 -17.329 -8.272 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.422 -19.093 -8.453 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.468 -18.290 -6.866 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.732 -19.902 -7.026 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.702 -19.314 -9.678 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.467 -20.129 -8.293 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.211 -18.670 -8.989 1.00 0.00 H new ATOM 256 N THR A 15 -3.049 -16.244 -4.798 1.00 0.00 N ATOM 257 CA THR A 15 -4.249 -15.434 -4.587 1.00 0.00 C ATOM 258 C THR A 15 -3.897 -14.167 -3.813 1.00 0.00 C ATOM 259 O THR A 15 -4.302 -13.065 -4.187 1.00 0.00 O ATOM 260 CB THR A 15 -5.323 -16.232 -3.832 1.00 0.00 C ATOM 261 OG1 THR A 15 -4.743 -17.304 -3.102 1.00 0.00 O ATOM 262 CG2 THR A 15 -6.383 -16.815 -4.742 1.00 0.00 C ATOM 0 H THR A 15 -3.026 -17.109 -4.259 1.00 0.00 H new ATOM 0 HA THR A 15 -4.650 -15.157 -5.562 1.00 0.00 H new ATOM 0 HB THR A 15 -5.795 -15.514 -3.162 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.446 -17.796 -2.629 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.111 -17.366 -4.146 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.887 -16.010 -5.276 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.916 -17.490 -5.459 1.00 0.00 H new ATOM 270 N LEU A 16 -3.122 -14.339 -2.741 1.00 0.00 N ATOM 271 CA LEU A 16 -2.687 -13.219 -1.907 1.00 0.00 C ATOM 272 C LEU A 16 -1.903 -12.192 -2.728 1.00 0.00 C ATOM 273 O LEU A 16 -2.075 -10.987 -2.545 1.00 0.00 O ATOM 274 CB LEU A 16 -1.839 -13.729 -0.736 1.00 0.00 C ATOM 275 CG LEU A 16 -2.629 -14.113 0.519 1.00 0.00 C ATOM 276 CD1 LEU A 16 -3.127 -12.869 1.235 1.00 0.00 C ATOM 277 CD2 LEU A 16 -3.795 -15.026 0.167 1.00 0.00 C ATOM 0 H LEU A 16 -2.782 -15.249 -2.429 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.574 -12.725 -1.511 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.272 -14.598 -1.070 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.115 -12.959 -0.469 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.961 -14.656 1.188 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.686 -13.160 2.124 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.277 -12.252 1.527 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.776 -12.301 0.568 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.341 -15.285 1.074 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.463 -14.513 -0.525 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.417 -15.935 -0.301 1.00 0.00 H new ATOM 289 N ILE A 17 -1.059 -12.671 -3.647 1.00 0.00 N ATOM 290 CA ILE A 17 -0.275 -11.781 -4.505 1.00 0.00 C ATOM 291 C ILE A 17 -1.207 -10.910 -5.351 1.00 0.00 C ATOM 292 O ILE A 17 -1.072 -9.685 -5.382 1.00 0.00 O ATOM 293 CB ILE A 17 0.684 -12.569 -5.429 1.00 0.00 C ATOM 294 CG1 ILE A 17 1.760 -13.285 -4.603 1.00 0.00 C ATOM 295 CG2 ILE A 17 1.331 -11.643 -6.451 1.00 0.00 C ATOM 296 CD1 ILE A 17 2.704 -12.344 -3.882 1.00 0.00 C ATOM 0 H ILE A 17 -0.902 -13.665 -3.815 1.00 0.00 H new ATOM 0 HA ILE A 17 0.330 -11.149 -3.855 1.00 0.00 H new ATOM 0 HB ILE A 17 0.101 -13.318 -5.964 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.274 -13.929 -3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.339 -13.932 -5.261 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.001 -12.218 -7.090 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.557 -11.178 -7.062 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.898 -10.869 -5.933 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.436 -12.923 -3.320 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.219 -11.717 -4.610 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.137 -11.714 -3.197 1.00 0.00 H new ATOM 308 N PHE A 18 -2.172 -11.547 -6.014 1.00 0.00 N ATOM 309 CA PHE A 18 -3.144 -10.822 -6.831 1.00 0.00 C ATOM 310 C PHE A 18 -3.921 -9.832 -5.960 1.00 0.00 C ATOM 311 O PHE A 18 -4.059 -8.657 -6.308 1.00 0.00 O ATOM 312 CB PHE A 18 -4.106 -11.801 -7.513 1.00 0.00 C ATOM 313 CG PHE A 18 -5.168 -11.128 -8.336 1.00 0.00 C ATOM 314 CD1 PHE A 18 -4.890 -10.678 -9.616 1.00 0.00 C ATOM 315 CD2 PHE A 18 -6.444 -10.946 -7.828 1.00 0.00 C ATOM 316 CE1 PHE A 18 -5.865 -10.057 -10.374 1.00 0.00 C ATOM 317 CE2 PHE A 18 -7.423 -10.326 -8.581 1.00 0.00 C ATOM 318 CZ PHE A 18 -7.132 -9.881 -9.856 1.00 0.00 C ATOM 0 H PHE A 18 -2.301 -12.559 -6.002 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.611 -10.269 -7.605 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.534 -12.473 -8.153 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.584 -12.417 -6.751 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.900 -10.814 -10.027 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.676 -11.293 -6.832 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.635 -9.710 -11.371 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.414 -10.190 -8.173 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.895 -9.396 -10.447 1.00 0.00 H new ATOM 328 N LEU A 19 -4.409 -10.319 -4.816 1.00 0.00 N ATOM 329 CA LEU A 19 -5.158 -9.486 -3.876 1.00 0.00 C ATOM 330 C LEU A 19 -4.342 -8.259 -3.469 1.00 0.00 C ATOM 331 O LEU A 19 -4.825 -7.125 -3.551 1.00 0.00 O ATOM 332 CB LEU A 19 -5.541 -10.302 -2.635 1.00 0.00 C ATOM 333 CG LEU A 19 -6.715 -9.743 -1.827 1.00 0.00 C ATOM 334 CD1 LEU A 19 -7.641 -10.864 -1.387 1.00 0.00 C ATOM 335 CD2 LEU A 19 -6.209 -8.965 -0.623 1.00 0.00 C ATOM 0 H LEU A 19 -4.298 -11.289 -4.519 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.068 -9.144 -4.370 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.786 -11.317 -2.948 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.671 -10.371 -1.982 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.279 -9.062 -2.465 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.470 -10.448 -0.814 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.030 -11.380 -2.265 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.089 -11.570 -0.766 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.057 -8.575 -0.060 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.622 -9.625 0.016 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.585 -8.137 -0.961 1.00 0.00 H new ATOM 347 N ILE A 20 -3.098 -8.487 -3.045 1.00 0.00 N ATOM 348 CA ILE A 20 -2.222 -7.389 -2.646 1.00 0.00 C ATOM 349 C ILE A 20 -1.920 -6.479 -3.836 1.00 0.00 C ATOM 350 O ILE A 20 -1.913 -5.260 -3.694 1.00 0.00 O ATOM 351 CB ILE A 20 -0.907 -7.894 -1.998 1.00 0.00 C ATOM 352 CG1 ILE A 20 -0.333 -6.823 -1.070 1.00 0.00 C ATOM 353 CG2 ILE A 20 0.123 -8.293 -3.047 1.00 0.00 C ATOM 354 CD1 ILE A 20 -0.823 -6.936 0.358 1.00 0.00 C ATOM 0 H ILE A 20 -2.679 -9.414 -2.970 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.754 -6.813 -1.889 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.144 -8.785 -1.416 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.755 -6.891 -1.079 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.594 -5.839 -1.459 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.030 -8.641 -2.553 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.281 -9.092 -3.668 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.358 -7.432 -3.672 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.376 -6.145 0.960 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.908 -6.838 0.379 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.538 -7.906 0.765 1.00 0.00 H new ATOM 366 N LEU A 21 -1.703 -7.074 -5.016 1.00 0.00 N ATOM 367 CA LEU A 21 -1.434 -6.299 -6.231 1.00 0.00 C ATOM 368 C LEU A 21 -2.568 -5.303 -6.486 1.00 0.00 C ATOM 369 O LEU A 21 -2.326 -4.111 -6.708 1.00 0.00 O ATOM 370 CB LEU A 21 -1.261 -7.231 -7.437 1.00 0.00 C ATOM 371 CG LEU A 21 -0.175 -6.812 -8.430 1.00 0.00 C ATOM 372 CD1 LEU A 21 1.202 -7.186 -7.907 1.00 0.00 C ATOM 373 CD2 LEU A 21 -0.420 -7.454 -9.787 1.00 0.00 C ATOM 0 H LEU A 21 -1.709 -8.085 -5.154 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.507 -5.744 -6.089 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.032 -8.232 -7.073 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.211 -7.294 -7.967 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.216 -5.729 -8.546 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.960 -6.880 -8.627 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.380 -6.682 -6.957 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.255 -8.265 -7.761 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.361 -7.146 -10.482 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.407 -8.539 -9.684 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.391 -7.138 -10.169 1.00 0.00 H new ATOM 385 N ALA A 22 -3.808 -5.796 -6.419 1.00 0.00 N ATOM 386 CA ALA A 22 -4.985 -4.946 -6.608 1.00 0.00 C ATOM 387 C ALA A 22 -5.073 -3.916 -5.481 1.00 0.00 C ATOM 388 O ALA A 22 -5.386 -2.744 -5.711 1.00 0.00 O ATOM 389 CB ALA A 22 -6.249 -5.794 -6.664 1.00 0.00 C ATOM 0 H ALA A 22 -4.022 -6.776 -6.236 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.890 -4.416 -7.556 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.115 -5.147 -6.805 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.180 -6.495 -7.496 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.357 -6.348 -5.731 1.00 0.00 H new ATOM 395 N SER A 23 -4.770 -4.359 -4.258 1.00 0.00 N ATOM 396 CA SER A 23 -4.786 -3.476 -3.091 1.00 0.00 C ATOM 397 C SER A 23 -3.772 -2.344 -3.267 1.00 0.00 C ATOM 398 O SER A 23 -4.051 -1.192 -2.935 1.00 0.00 O ATOM 399 CB SER A 23 -4.475 -4.268 -1.816 1.00 0.00 C ATOM 400 OG SER A 23 -5.298 -3.844 -0.739 1.00 0.00 O ATOM 0 H SER A 23 -4.511 -5.324 -4.051 1.00 0.00 H new ATOM 0 HA SER A 23 -5.782 -3.044 -2.999 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.628 -5.332 -1.998 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.426 -4.138 -1.550 1.00 0.00 H new ATOM 0 HG SER A 23 -5.082 -4.365 0.062 1.00 0.00 H new ATOM 406 N VAL A 24 -2.601 -2.683 -3.814 1.00 0.00 N ATOM 407 CA VAL A 24 -1.545 -1.705 -4.062 1.00 0.00 C ATOM 408 C VAL A 24 -1.992 -0.697 -5.113 1.00 0.00 C ATOM 409 O VAL A 24 -1.826 0.510 -4.931 1.00 0.00 O ATOM 410 CB VAL A 24 -0.234 -2.382 -4.523 1.00 0.00 C ATOM 411 CG1 VAL A 24 0.796 -1.343 -4.946 1.00 0.00 C ATOM 412 CG2 VAL A 24 0.328 -3.265 -3.420 1.00 0.00 C ATOM 0 H VAL A 24 -2.362 -3.634 -4.094 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.351 -1.192 -3.120 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.463 -3.007 -5.386 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.709 -1.845 -5.266 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.399 -0.752 -5.771 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.018 -0.687 -4.104 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.251 -3.733 -3.763 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.535 -2.658 -2.538 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.398 -4.037 -3.167 1.00 0.00 H new ATOM 422 N THR A 25 -2.579 -1.195 -6.203 1.00 0.00 N ATOM 423 CA THR A 25 -3.072 -0.318 -7.267 1.00 0.00 C ATOM 424 C THR A 25 -4.115 0.643 -6.698 1.00 0.00 C ATOM 425 O THR A 25 -4.024 1.858 -6.891 1.00 0.00 O ATOM 426 CB THR A 25 -3.665 -1.124 -8.436 1.00 0.00 C ATOM 427 OG1 THR A 25 -3.923 -2.468 -8.066 1.00 0.00 O ATOM 428 CG2 THR A 25 -2.769 -1.155 -9.653 1.00 0.00 C ATOM 0 H THR A 25 -2.724 -2.190 -6.372 1.00 0.00 H new ATOM 0 HA THR A 25 -2.229 0.251 -7.658 1.00 0.00 H new ATOM 0 HB THR A 25 -4.591 -0.607 -8.687 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.074 -2.939 -7.931 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.245 -1.739 -10.441 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.601 -0.138 -10.007 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.814 -1.611 -9.390 1.00 0.00 H new ATOM 436 N TRP A 26 -5.086 0.093 -5.962 1.00 0.00 N ATOM 437 CA TRP A 26 -6.124 0.908 -5.329 1.00 0.00 C ATOM 438 C TRP A 26 -5.487 1.909 -4.362 1.00 0.00 C ATOM 439 O TRP A 26 -5.792 3.105 -4.398 1.00 0.00 O ATOM 440 CB TRP A 26 -7.126 0.018 -4.585 1.00 0.00 C ATOM 441 CG TRP A 26 -8.553 0.444 -4.764 1.00 0.00 C ATOM 442 CD1 TRP A 26 -9.104 1.646 -4.418 1.00 0.00 C ATOM 443 CD2 TRP A 26 -9.613 -0.335 -5.330 1.00 0.00 C ATOM 444 NE1 TRP A 26 -10.442 1.661 -4.737 1.00 0.00 N ATOM 445 CE2 TRP A 26 -10.777 0.456 -5.298 1.00 0.00 C ATOM 446 CE3 TRP A 26 -9.689 -1.626 -5.863 1.00 0.00 C ATOM 447 CZ2 TRP A 26 -12.001 -0.002 -5.778 1.00 0.00 C ATOM 448 CZ3 TRP A 26 -10.904 -2.079 -6.339 1.00 0.00 C ATOM 449 CH2 TRP A 26 -12.046 -1.270 -6.294 1.00 0.00 C ATOM 0 H TRP A 26 -5.174 -0.909 -5.791 1.00 0.00 H new ATOM 0 HA TRP A 26 -6.659 1.456 -6.105 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -7.015 -1.009 -4.933 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -6.884 0.022 -3.522 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -8.567 2.464 -3.961 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -11.080 2.441 -4.582 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -8.814 -2.257 -5.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.883 0.620 -5.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -10.974 -3.074 -6.753 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -12.981 -1.654 -6.674 1.00 0.00 H new ATOM 460 N LEU A 27 -4.582 1.411 -3.513 1.00 0.00 N ATOM 461 CA LEU A 27 -3.875 2.257 -2.548 1.00 0.00 C ATOM 462 C LEU A 27 -3.166 3.406 -3.265 1.00 0.00 C ATOM 463 O LEU A 27 -3.281 4.564 -2.861 1.00 0.00 O ATOM 464 CB LEU A 27 -2.862 1.428 -1.749 1.00 0.00 C ATOM 465 CG LEU A 27 -3.104 1.387 -0.239 1.00 0.00 C ATOM 466 CD1 LEU A 27 -3.299 -0.044 0.230 1.00 0.00 C ATOM 467 CD2 LEU A 27 -1.948 2.037 0.503 1.00 0.00 C ATOM 0 H LEU A 27 -4.322 0.425 -3.475 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.607 2.675 -1.856 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.870 0.407 -2.130 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.865 1.828 -1.931 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.013 1.948 -0.021 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -3.470 -0.054 1.306 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.159 -0.479 -0.278 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.408 -0.627 -0.001 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.137 1.999 1.576 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.025 1.503 0.278 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.852 3.076 0.188 1.00 0.00 H new ATOM 479 N LEU A 28 -2.450 3.075 -4.345 1.00 0.00 N ATOM 480 CA LEU A 28 -1.741 4.077 -5.138 1.00 0.00 C ATOM 481 C LEU A 28 -2.714 5.145 -5.627 1.00 0.00 C ATOM 482 O LEU A 28 -2.437 6.342 -5.525 1.00 0.00 O ATOM 483 CB LEU A 28 -1.027 3.417 -6.325 1.00 0.00 C ATOM 484 CG LEU A 28 0.474 3.702 -6.419 1.00 0.00 C ATOM 485 CD1 LEU A 28 1.231 2.943 -5.339 1.00 0.00 C ATOM 486 CD2 LEU A 28 0.999 3.334 -7.798 1.00 0.00 C ATOM 0 H LEU A 28 -2.348 2.120 -4.688 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.989 4.552 -4.508 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.173 2.339 -6.263 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.503 3.751 -7.247 1.00 0.00 H new ATOM 0 HG LEU A 28 0.633 4.769 -6.263 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.296 3.158 -5.422 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.873 3.254 -4.357 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.066 1.873 -5.463 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.068 3.543 -7.848 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.827 2.273 -7.981 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.479 3.922 -8.554 1.00 0.00 H new ATOM 498 N SER A 29 -3.871 4.705 -6.131 1.00 0.00 N ATOM 499 CA SER A 29 -4.900 5.633 -6.605 1.00 0.00 C ATOM 500 C SER A 29 -5.348 6.543 -5.462 1.00 0.00 C ATOM 501 O SER A 29 -5.371 7.770 -5.600 1.00 0.00 O ATOM 502 CB SER A 29 -6.099 4.871 -7.179 1.00 0.00 C ATOM 503 OG SER A 29 -6.073 4.875 -8.599 1.00 0.00 O ATOM 0 H SER A 29 -4.117 3.719 -6.221 1.00 0.00 H new ATOM 0 HA SER A 29 -4.474 6.244 -7.401 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.090 3.844 -6.815 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.025 5.326 -6.828 1.00 0.00 H new ATOM 0 HG SER A 29 -6.847 4.381 -8.942 1.00 0.00 H new ATOM 509 N SER A 30 -5.675 5.936 -4.317 1.00 0.00 N ATOM 510 CA SER A 30 -6.086 6.696 -3.133 1.00 0.00 C ATOM 511 C SER A 30 -4.994 7.691 -2.745 1.00 0.00 C ATOM 512 O SER A 30 -5.275 8.852 -2.441 1.00 0.00 O ATOM 513 CB SER A 30 -6.379 5.757 -1.959 1.00 0.00 C ATOM 514 OG SER A 30 -7.301 6.344 -1.054 1.00 0.00 O ATOM 0 H SER A 30 -5.663 4.925 -4.185 1.00 0.00 H new ATOM 0 HA SER A 30 -6.999 7.241 -3.374 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.781 4.816 -2.334 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.452 5.522 -1.437 1.00 0.00 H new ATOM 0 HG SER A 30 -6.829 6.623 -0.242 1.00 0.00 H new ATOM 520 N PHE A 31 -3.741 7.226 -2.783 1.00 0.00 N ATOM 521 CA PHE A 31 -2.594 8.073 -2.462 1.00 0.00 C ATOM 522 C PHE A 31 -2.515 9.252 -3.432 1.00 0.00 C ATOM 523 O PHE A 31 -2.396 10.401 -3.009 1.00 0.00 O ATOM 524 CB PHE A 31 -1.297 7.256 -2.512 1.00 0.00 C ATOM 525 CG PHE A 31 -0.325 7.598 -1.416 1.00 0.00 C ATOM 526 CD1 PHE A 31 0.294 8.837 -1.379 1.00 0.00 C ATOM 527 CD2 PHE A 31 -0.032 6.678 -0.424 1.00 0.00 C ATOM 528 CE1 PHE A 31 1.188 9.152 -0.373 1.00 0.00 C ATOM 529 CE2 PHE A 31 0.862 6.986 0.584 1.00 0.00 C ATOM 530 CZ PHE A 31 1.473 8.223 0.610 1.00 0.00 C ATOM 0 H PHE A 31 -3.498 6.267 -3.033 1.00 0.00 H new ATOM 0 HA PHE A 31 -2.722 8.462 -1.452 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.543 6.196 -2.450 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.815 7.415 -3.476 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.075 9.566 -2.146 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.507 5.708 -0.438 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.663 10.122 -0.355 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.082 6.259 1.351 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.172 8.465 1.397 1.00 0.00 H new ATOM 540 N VAL A 32 -2.607 8.961 -4.736 1.00 0.00 N ATOM 541 CA VAL A 32 -2.570 10.004 -5.765 1.00 0.00 C ATOM 542 C VAL A 32 -3.662 11.044 -5.508 1.00 0.00 C ATOM 543 O VAL A 32 -3.417 12.248 -5.603 1.00 0.00 O ATOM 544 CB VAL A 32 -2.732 9.415 -7.187 1.00 0.00 C ATOM 545 CG1 VAL A 32 -2.907 10.521 -8.218 1.00 0.00 C ATOM 546 CG2 VAL A 32 -1.534 8.550 -7.547 1.00 0.00 C ATOM 0 H VAL A 32 -2.707 8.014 -5.101 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.592 10.482 -5.709 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.628 8.794 -7.192 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.019 10.080 -9.209 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.796 11.105 -7.978 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.032 11.171 -8.206 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.666 8.145 -8.550 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.627 9.154 -7.516 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.449 7.731 -6.833 1.00 0.00 H new ATOM 556 N ALA A 33 -4.862 10.570 -5.160 1.00 0.00 N ATOM 557 CA ALA A 33 -5.979 11.462 -4.859 1.00 0.00 C ATOM 558 C ALA A 33 -5.679 12.286 -3.602 1.00 0.00 C ATOM 559 O ALA A 33 -5.968 13.486 -3.549 1.00 0.00 O ATOM 560 CB ALA A 33 -7.264 10.660 -4.685 1.00 0.00 C ATOM 0 H ALA A 33 -5.082 9.577 -5.081 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.114 12.149 -5.694 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.088 11.337 -4.461 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.481 10.116 -5.604 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.143 9.952 -3.865 1.00 0.00 H new ATOM 566 N TRP A 34 -5.086 11.629 -2.598 1.00 0.00 N ATOM 567 CA TRP A 34 -4.725 12.284 -1.338 1.00 0.00 C ATOM 568 C TRP A 34 -3.629 13.335 -1.561 1.00 0.00 C ATOM 569 O TRP A 34 -2.452 13.097 -1.273 1.00 0.00 O ATOM 570 CB TRP A 34 -4.246 11.238 -0.319 1.00 0.00 C ATOM 571 CG TRP A 34 -5.242 10.933 0.760 1.00 0.00 C ATOM 572 CD1 TRP A 34 -6.002 11.826 1.462 1.00 0.00 C ATOM 573 CD2 TRP A 34 -5.575 9.637 1.269 1.00 0.00 C ATOM 574 NE1 TRP A 34 -6.791 11.162 2.373 1.00 0.00 N ATOM 575 CE2 TRP A 34 -6.547 9.817 2.271 1.00 0.00 C ATOM 576 CE3 TRP A 34 -5.147 8.338 0.971 1.00 0.00 C ATOM 577 CZ2 TRP A 34 -7.096 8.748 2.976 1.00 0.00 C ATOM 578 CZ3 TRP A 34 -5.694 7.280 1.671 1.00 0.00 C ATOM 579 CH2 TRP A 34 -6.659 7.489 2.662 1.00 0.00 C ATOM 0 H TRP A 34 -4.845 10.638 -2.636 1.00 0.00 H new ATOM 0 HA TRP A 34 -5.610 12.787 -0.949 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -4.005 10.316 -0.847 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -3.324 11.591 0.142 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -5.986 12.897 1.322 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.449 11.599 3.018 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.403 8.166 0.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -7.840 8.907 3.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -5.371 6.274 1.449 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -7.068 6.640 3.190 1.00 0.00 H new ATOM 850 N ILE A 160 5.706 13.641 -5.438 1.00 0.00 N ATOM 851 CA ILE A 160 5.018 12.521 -6.088 1.00 0.00 C ATOM 852 C ILE A 160 5.854 11.242 -5.994 1.00 0.00 C ATOM 853 O ILE A 160 5.329 10.165 -5.698 1.00 0.00 O ATOM 854 CB ILE A 160 4.697 12.835 -7.572 1.00 0.00 C ATOM 855 CG1 ILE A 160 3.763 11.773 -8.156 1.00 0.00 C ATOM 856 CG2 ILE A 160 5.971 12.935 -8.401 1.00 0.00 C ATOM 857 CD1 ILE A 160 2.331 12.239 -8.294 1.00 0.00 C ATOM 0 HA ILE A 160 4.076 12.369 -5.561 1.00 0.00 H new ATOM 0 HB ILE A 160 4.194 13.801 -7.608 1.00 0.00 H new ATOM 0 HG12 ILE A 160 4.135 11.473 -9.136 1.00 0.00 H new ATOM 0 HG13 ILE A 160 3.789 10.888 -7.520 1.00 0.00 H new ATOM 0 HG21 ILE A 160 5.714 13.156 -9.437 1.00 0.00 H new ATOM 0 HG22 ILE A 160 6.601 13.732 -8.005 1.00 0.00 H new ATOM 0 HG23 ILE A 160 6.510 11.989 -8.355 1.00 0.00 H new ATOM 0 HD11 ILE A 160 1.726 11.436 -8.714 1.00 0.00 H new ATOM 0 HD12 ILE A 160 1.941 12.512 -7.313 1.00 0.00 H new ATOM 0 HD13 ILE A 160 2.292 13.106 -8.954 1.00 0.00 H new ATOM 869 N VAL A 161 7.164 11.376 -6.219 1.00 0.00 N ATOM 870 CA VAL A 161 8.080 10.241 -6.134 1.00 0.00 C ATOM 871 C VAL A 161 8.045 9.638 -4.731 1.00 0.00 C ATOM 872 O VAL A 161 7.900 8.427 -4.573 1.00 0.00 O ATOM 873 CB VAL A 161 9.530 10.651 -6.483 1.00 0.00 C ATOM 874 CG1 VAL A 161 10.445 9.436 -6.496 1.00 0.00 C ATOM 875 CG2 VAL A 161 9.580 11.369 -7.825 1.00 0.00 C ATOM 0 H VAL A 161 7.612 12.260 -6.461 1.00 0.00 H new ATOM 0 HA VAL A 161 7.750 9.499 -6.861 1.00 0.00 H new ATOM 0 HB VAL A 161 9.881 11.338 -5.713 1.00 0.00 H new ATOM 0 HG11 VAL A 161 11.460 9.747 -6.744 1.00 0.00 H new ATOM 0 HG12 VAL A 161 10.440 8.966 -5.513 1.00 0.00 H new ATOM 0 HG13 VAL A 161 10.092 8.723 -7.241 1.00 0.00 H new ATOM 0 HG21 VAL A 161 10.609 11.648 -8.050 1.00 0.00 H new ATOM 0 HG22 VAL A 161 9.204 10.708 -8.606 1.00 0.00 H new ATOM 0 HG23 VAL A 161 8.962 12.266 -7.781 1.00 0.00 H new ATOM 885 N ALA A 162 8.146 10.500 -3.716 1.00 0.00 N ATOM 886 CA ALA A 162 8.100 10.063 -2.320 1.00 0.00 C ATOM 887 C ALA A 162 6.761 9.386 -2.015 1.00 0.00 C ATOM 888 O ALA A 162 6.723 8.302 -1.424 1.00 0.00 O ATOM 889 CB ALA A 162 8.329 11.246 -1.390 1.00 0.00 C ATOM 0 H ALA A 162 8.260 11.506 -3.836 1.00 0.00 H new ATOM 0 HA ALA A 162 8.895 9.336 -2.155 1.00 0.00 H new ATOM 0 HB1 ALA A 162 8.292 10.907 -0.355 1.00 0.00 H new ATOM 0 HB2 ALA A 162 9.306 11.685 -1.594 1.00 0.00 H new ATOM 0 HB3 ALA A 162 7.553 11.994 -1.555 1.00 0.00 H new ATOM 895 N GLY A 163 5.669 10.029 -2.445 1.00 0.00 N ATOM 896 CA GLY A 163 4.335 9.482 -2.240 1.00 0.00 C ATOM 897 C GLY A 163 4.202 8.096 -2.832 1.00 0.00 C ATOM 898 O GLY A 163 3.660 7.200 -2.197 1.00 0.00 O ATOM 0 H GLY A 163 5.689 10.924 -2.934 1.00 0.00 H new ATOM 0 HA2 GLY A 163 4.117 9.444 -1.173 1.00 0.00 H new ATOM 0 HA3 GLY A 163 3.597 10.144 -2.693 1.00 0.00 H new ATOM 902 N GLN A 164 4.718 7.921 -4.047 1.00 0.00 N ATOM 903 CA GLN A 164 4.686 6.623 -4.719 1.00 0.00 C ATOM 904 C GLN A 164 5.650 5.640 -4.043 1.00 0.00 C ATOM 905 O GLN A 164 5.348 4.455 -3.898 1.00 0.00 O ATOM 906 CB GLN A 164 5.049 6.780 -6.201 1.00 0.00 C ATOM 907 CG GLN A 164 3.849 6.695 -7.134 1.00 0.00 C ATOM 908 CD GLN A 164 3.345 8.059 -7.564 1.00 0.00 C ATOM 909 OE1 GLN A 164 3.646 8.527 -8.662 1.00 0.00 O ATOM 910 NE2 GLN A 164 2.576 8.707 -6.702 1.00 0.00 N ATOM 0 H GLN A 164 5.164 8.663 -4.587 1.00 0.00 H new ATOM 0 HA GLN A 164 3.674 6.225 -4.644 1.00 0.00 H new ATOM 0 HB2 GLN A 164 5.544 7.740 -6.346 1.00 0.00 H new ATOM 0 HB3 GLN A 164 5.767 6.007 -6.475 1.00 0.00 H new ATOM 0 HG2 GLN A 164 4.121 6.117 -8.018 1.00 0.00 H new ATOM 0 HG3 GLN A 164 3.044 6.155 -6.636 1.00 0.00 H new ATOM 0 HE21 GLN A 164 2.350 8.284 -5.802 1.00 0.00 H new ATOM 0 HE22 GLN A 164 2.210 9.629 -6.938 1.00 0.00 H new ATOM 919 N LEU A 165 6.819 6.146 -3.646 1.00 0.00 N ATOM 920 CA LEU A 165 7.851 5.332 -2.999 1.00 0.00 C ATOM 921 C LEU A 165 7.392 4.768 -1.652 1.00 0.00 C ATOM 922 O LEU A 165 7.576 3.586 -1.391 1.00 0.00 O ATOM 923 CB LEU A 165 9.133 6.153 -2.810 1.00 0.00 C ATOM 924 CG LEU A 165 10.282 5.795 -3.757 1.00 0.00 C ATOM 925 CD1 LEU A 165 10.836 4.419 -3.429 1.00 0.00 C ATOM 926 CD2 LEU A 165 9.820 5.851 -5.204 1.00 0.00 C ATOM 0 H LEU A 165 7.077 7.126 -3.763 1.00 0.00 H new ATOM 0 HA LEU A 165 8.049 4.486 -3.657 1.00 0.00 H new ATOM 0 HB2 LEU A 165 8.892 7.208 -2.939 1.00 0.00 H new ATOM 0 HB3 LEU A 165 9.477 6.028 -1.783 1.00 0.00 H new ATOM 0 HG LEU A 165 11.077 6.528 -3.621 1.00 0.00 H new ATOM 0 HD11 LEU A 165 11.651 4.183 -4.113 1.00 0.00 H new ATOM 0 HD12 LEU A 165 11.208 4.411 -2.404 1.00 0.00 H new ATOM 0 HD13 LEU A 165 10.047 3.674 -3.534 1.00 0.00 H new ATOM 0 HD21 LEU A 165 10.651 5.594 -5.861 1.00 0.00 H new ATOM 0 HD22 LEU A 165 9.006 5.142 -5.354 1.00 0.00 H new ATOM 0 HD23 LEU A 165 9.472 6.858 -5.436 1.00 0.00 H new ATOM 938 N ILE A 166 6.814 5.614 -0.798 1.00 0.00 N ATOM 939 CA ILE A 166 6.349 5.184 0.530 1.00 0.00 C ATOM 940 C ILE A 166 5.627 3.826 0.478 1.00 0.00 C ATOM 941 O ILE A 166 6.083 2.856 1.091 1.00 0.00 O ATOM 942 CB ILE A 166 5.426 6.247 1.175 1.00 0.00 C ATOM 943 CG1 ILE A 166 6.236 7.480 1.576 1.00 0.00 C ATOM 944 CG2 ILE A 166 4.701 5.676 2.387 1.00 0.00 C ATOM 945 CD1 ILE A 166 5.404 8.738 1.689 1.00 0.00 C ATOM 0 H ILE A 166 6.655 6.601 -0.998 1.00 0.00 H new ATOM 0 HA ILE A 166 7.240 5.070 1.148 1.00 0.00 H new ATOM 0 HB ILE A 166 4.679 6.540 0.438 1.00 0.00 H new ATOM 0 HG12 ILE A 166 6.724 7.289 2.532 1.00 0.00 H new ATOM 0 HG13 ILE A 166 7.026 7.641 0.842 1.00 0.00 H new ATOM 0 HG21 ILE A 166 4.059 6.442 2.822 1.00 0.00 H new ATOM 0 HG22 ILE A 166 4.093 4.825 2.080 1.00 0.00 H new ATOM 0 HG23 ILE A 166 5.431 5.351 3.128 1.00 0.00 H new ATOM 0 HD11 ILE A 166 6.043 9.573 1.977 1.00 0.00 H new ATOM 0 HD12 ILE A 166 4.937 8.953 0.728 1.00 0.00 H new ATOM 0 HD13 ILE A 166 4.631 8.596 2.444 1.00 0.00 H new ATOM 957 N PRO A 167 4.497 3.731 -0.259 1.00 0.00 N ATOM 958 CA PRO A 167 3.735 2.480 -0.381 1.00 0.00 C ATOM 959 C PRO A 167 4.516 1.383 -1.105 1.00 0.00 C ATOM 960 O PRO A 167 4.344 0.204 -0.812 1.00 0.00 O ATOM 961 CB PRO A 167 2.496 2.887 -1.188 1.00 0.00 C ATOM 962 CG PRO A 167 2.904 4.114 -1.924 1.00 0.00 C ATOM 963 CD PRO A 167 3.882 4.823 -1.030 1.00 0.00 C ATOM 0 HA PRO A 167 3.499 2.055 0.595 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.195 2.096 -1.875 1.00 0.00 H new ATOM 0 HB3 PRO A 167 1.646 3.083 -0.535 1.00 0.00 H new ATOM 0 HG2 PRO A 167 3.361 3.862 -2.881 1.00 0.00 H new ATOM 0 HG3 PRO A 167 2.042 4.746 -2.139 1.00 0.00 H new ATOM 0 HD2 PRO A 167 4.625 5.375 -1.606 1.00 0.00 H new ATOM 0 HD3 PRO A 167 3.383 5.542 -0.380 1.00 0.00 H new ATOM 971 N TRP A 168 5.383 1.774 -2.042 1.00 0.00 N ATOM 972 CA TRP A 168 6.196 0.812 -2.792 1.00 0.00 C ATOM 973 C TRP A 168 7.195 0.107 -1.869 1.00 0.00 C ATOM 974 O TRP A 168 7.271 -1.125 -1.841 1.00 0.00 O ATOM 975 CB TRP A 168 6.938 1.519 -3.931 1.00 0.00 C ATOM 976 CG TRP A 168 6.734 0.867 -5.263 1.00 0.00 C ATOM 977 CD1 TRP A 168 7.254 -0.324 -5.680 1.00 0.00 C ATOM 978 CD2 TRP A 168 5.954 1.371 -6.353 1.00 0.00 C ATOM 979 NE1 TRP A 168 6.843 -0.593 -6.964 1.00 0.00 N ATOM 980 CE2 TRP A 168 6.045 0.434 -7.398 1.00 0.00 C ATOM 981 CE3 TRP A 168 5.187 2.523 -6.545 1.00 0.00 C ATOM 982 CZ2 TRP A 168 5.398 0.613 -8.617 1.00 0.00 C ATOM 983 CZ3 TRP A 168 4.544 2.700 -7.757 1.00 0.00 C ATOM 984 CH2 TRP A 168 4.654 1.751 -8.779 1.00 0.00 C ATOM 0 H TRP A 168 5.540 2.748 -2.300 1.00 0.00 H new ATOM 0 HA TRP A 168 5.531 0.060 -3.216 1.00 0.00 H new ATOM 0 HB2 TRP A 168 6.603 2.555 -3.986 1.00 0.00 H new ATOM 0 HB3 TRP A 168 8.004 1.540 -3.704 1.00 0.00 H new ATOM 0 HD1 TRP A 168 7.894 -0.961 -5.088 1.00 0.00 H new ATOM 0 HE1 TRP A 168 7.091 -1.421 -7.505 1.00 0.00 H new ATOM 0 HE3 TRP A 168 5.098 3.261 -5.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 168 5.480 -0.119 -9.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 168 3.947 3.586 -7.917 1.00 0.00 H new ATOM 0 HH2 TRP A 168 4.142 1.919 -9.715 1.00 0.00 H new ATOM 995 N LEU A 169 7.944 0.904 -1.106 1.00 0.00 N ATOM 996 CA LEU A 169 8.932 0.386 -0.161 1.00 0.00 C ATOM 997 C LEU A 169 8.288 -0.601 0.810 1.00 0.00 C ATOM 998 O LEU A 169 8.884 -1.618 1.153 1.00 0.00 O ATOM 999 CB LEU A 169 9.585 1.539 0.613 1.00 0.00 C ATOM 1000 CG LEU A 169 11.026 1.286 1.063 1.00 0.00 C ATOM 1001 CD1 LEU A 169 12.008 1.823 0.035 1.00 0.00 C ATOM 1002 CD2 LEU A 169 11.281 1.921 2.420 1.00 0.00 C ATOM 0 H LEU A 169 7.883 1.922 -1.126 1.00 0.00 H new ATOM 0 HA LEU A 169 9.701 -0.140 -0.726 1.00 0.00 H new ATOM 0 HB2 LEU A 169 9.568 2.431 -0.013 1.00 0.00 H new ATOM 0 HB3 LEU A 169 8.979 1.755 1.493 1.00 0.00 H new ATOM 0 HG LEU A 169 11.172 0.210 1.152 1.00 0.00 H new ATOM 0 HD11 LEU A 169 13.027 1.634 0.372 1.00 0.00 H new ATOM 0 HD12 LEU A 169 11.843 1.325 -0.920 1.00 0.00 H new ATOM 0 HD13 LEU A 169 11.859 2.896 -0.085 1.00 0.00 H new ATOM 0 HD21 LEU A 169 12.311 1.730 2.723 1.00 0.00 H new ATOM 0 HD22 LEU A 169 11.115 2.996 2.356 1.00 0.00 H new ATOM 0 HD23 LEU A 169 10.601 1.492 3.156 1.00 0.00 H new ATOM 1014 N VAL A 170 7.066 -0.291 1.244 1.00 0.00 N ATOM 1015 CA VAL A 170 6.333 -1.154 2.171 1.00 0.00 C ATOM 1016 C VAL A 170 5.704 -2.348 1.441 1.00 0.00 C ATOM 1017 O VAL A 170 5.706 -3.467 1.953 1.00 0.00 O ATOM 1018 CB VAL A 170 5.228 -0.373 2.916 1.00 0.00 C ATOM 1019 CG1 VAL A 170 4.510 -1.269 3.916 1.00 0.00 C ATOM 1020 CG2 VAL A 170 5.809 0.847 3.616 1.00 0.00 C ATOM 0 H VAL A 170 6.562 0.552 0.968 1.00 0.00 H new ATOM 0 HA VAL A 170 7.057 -1.522 2.898 1.00 0.00 H new ATOM 0 HB VAL A 170 4.501 -0.033 2.179 1.00 0.00 H new ATOM 0 HG11 VAL A 170 3.737 -0.696 4.428 1.00 0.00 H new ATOM 0 HG12 VAL A 170 4.053 -2.107 3.391 1.00 0.00 H new ATOM 0 HG13 VAL A 170 5.226 -1.646 4.647 1.00 0.00 H new ATOM 0 HG21 VAL A 170 5.013 1.382 4.134 1.00 0.00 H new ATOM 0 HG22 VAL A 170 6.562 0.529 4.337 1.00 0.00 H new ATOM 0 HG23 VAL A 170 6.269 1.505 2.879 1.00 0.00 H new ATOM 1030 N ALA A 171 5.164 -2.107 0.245 1.00 0.00 N ATOM 1031 CA ALA A 171 4.529 -3.164 -0.548 1.00 0.00 C ATOM 1032 C ALA A 171 5.531 -4.243 -0.968 1.00 0.00 C ATOM 1033 O ALA A 171 5.249 -5.440 -0.844 1.00 0.00 O ATOM 1034 CB ALA A 171 3.848 -2.565 -1.773 1.00 0.00 C ATOM 0 H ALA A 171 5.153 -1.188 -0.197 1.00 0.00 H new ATOM 0 HA ALA A 171 3.779 -3.643 0.081 1.00 0.00 H new ATOM 0 HB1 ALA A 171 3.380 -3.360 -2.354 1.00 0.00 H new ATOM 0 HB2 ALA A 171 3.087 -1.852 -1.454 1.00 0.00 H new ATOM 0 HB3 ALA A 171 4.589 -2.054 -2.388 1.00 0.00 H new ATOM 1040 N LEU A 172 6.699 -3.813 -1.464 1.00 0.00 N ATOM 1041 CA LEU A 172 7.748 -4.741 -1.905 1.00 0.00 C ATOM 1042 C LEU A 172 7.917 -5.907 -0.923 1.00 0.00 C ATOM 1043 O LEU A 172 7.697 -7.065 -1.289 1.00 0.00 O ATOM 1044 CB LEU A 172 9.079 -4.000 -2.092 1.00 0.00 C ATOM 1045 CG LEU A 172 9.818 -4.306 -3.397 1.00 0.00 C ATOM 1046 CD1 LEU A 172 10.284 -5.753 -3.422 1.00 0.00 C ATOM 1047 CD2 LEU A 172 8.932 -4.012 -4.598 1.00 0.00 C ATOM 0 H LEU A 172 6.941 -2.828 -1.570 1.00 0.00 H new ATOM 0 HA LEU A 172 7.440 -5.156 -2.864 1.00 0.00 H new ATOM 0 HB2 LEU A 172 8.889 -2.928 -2.044 1.00 0.00 H new ATOM 0 HB3 LEU A 172 9.734 -4.246 -1.256 1.00 0.00 H new ATOM 0 HG LEU A 172 10.695 -3.661 -3.451 1.00 0.00 H new ATOM 0 HD11 LEU A 172 10.807 -5.951 -4.358 1.00 0.00 H new ATOM 0 HD12 LEU A 172 10.958 -5.933 -2.584 1.00 0.00 H new ATOM 0 HD13 LEU A 172 9.421 -6.414 -3.342 1.00 0.00 H new ATOM 0 HD21 LEU A 172 9.476 -4.236 -5.515 1.00 0.00 H new ATOM 0 HD22 LEU A 172 8.035 -4.629 -4.548 1.00 0.00 H new ATOM 0 HD23 LEU A 172 8.649 -2.959 -4.592 1.00 0.00 H new ATOM 1059 N PRO A 173 8.290 -5.624 0.348 1.00 0.00 N ATOM 1060 CA PRO A 173 8.454 -6.669 1.363 1.00 0.00 C ATOM 1061 C PRO A 173 7.157 -7.446 1.576 1.00 0.00 C ATOM 1062 O PRO A 173 7.181 -8.668 1.703 1.00 0.00 O ATOM 1063 CB PRO A 173 8.857 -5.905 2.630 1.00 0.00 C ATOM 1064 CG PRO A 173 8.463 -4.492 2.380 1.00 0.00 C ATOM 1065 CD PRO A 173 8.555 -4.285 0.894 1.00 0.00 C ATOM 0 HA PRO A 173 9.195 -7.414 1.073 1.00 0.00 H new ATOM 0 HB2 PRO A 173 8.350 -6.305 3.508 1.00 0.00 H new ATOM 0 HB3 PRO A 173 9.928 -5.988 2.815 1.00 0.00 H new ATOM 0 HG2 PRO A 173 7.451 -4.302 2.737 1.00 0.00 H new ATOM 0 HG3 PRO A 173 9.123 -3.805 2.910 1.00 0.00 H new ATOM 0 HD2 PRO A 173 7.824 -3.556 0.544 1.00 0.00 H new ATOM 0 HD3 PRO A 173 9.538 -3.918 0.599 1.00 0.00 H new ATOM 1073 N ILE A 174 6.022 -6.734 1.580 1.00 0.00 N ATOM 1074 CA ILE A 174 4.716 -7.378 1.735 1.00 0.00 C ATOM 1075 C ILE A 174 4.572 -8.522 0.730 1.00 0.00 C ATOM 1076 O ILE A 174 4.185 -9.633 1.090 1.00 0.00 O ATOM 1077 CB ILE A 174 3.547 -6.376 1.560 1.00 0.00 C ATOM 1078 CG1 ILE A 174 3.535 -5.360 2.705 1.00 0.00 C ATOM 1079 CG2 ILE A 174 2.215 -7.110 1.497 1.00 0.00 C ATOM 1080 CD1 ILE A 174 2.730 -4.114 2.401 1.00 0.00 C ATOM 0 H ILE A 174 5.984 -5.720 1.478 1.00 0.00 H new ATOM 0 HA ILE A 174 4.666 -7.770 2.751 1.00 0.00 H new ATOM 0 HB ILE A 174 3.694 -5.843 0.621 1.00 0.00 H new ATOM 0 HG12 ILE A 174 3.129 -5.836 3.598 1.00 0.00 H new ATOM 0 HG13 ILE A 174 4.561 -5.073 2.935 1.00 0.00 H new ATOM 0 HG21 ILE A 174 1.407 -6.388 1.374 1.00 0.00 H new ATOM 0 HG22 ILE A 174 2.218 -7.798 0.652 1.00 0.00 H new ATOM 0 HG23 ILE A 174 2.064 -7.670 2.420 1.00 0.00 H new ATOM 0 HD11 ILE A 174 2.766 -3.440 3.257 1.00 0.00 H new ATOM 0 HD12 ILE A 174 3.149 -3.615 1.527 1.00 0.00 H new ATOM 0 HD13 ILE A 174 1.695 -4.390 2.200 1.00 0.00 H new ATOM 1092 N MET A 175 4.910 -8.241 -0.534 1.00 0.00 N ATOM 1093 CA MET A 175 4.844 -9.245 -1.596 1.00 0.00 C ATOM 1094 C MET A 175 5.756 -10.430 -1.272 1.00 0.00 C ATOM 1095 O MET A 175 5.335 -11.589 -1.347 1.00 0.00 O ATOM 1096 CB MET A 175 5.236 -8.624 -2.941 1.00 0.00 C ATOM 1097 CG MET A 175 4.068 -7.988 -3.680 1.00 0.00 C ATOM 1098 SD MET A 175 4.560 -6.553 -4.653 1.00 0.00 S ATOM 1099 CE MET A 175 3.163 -5.467 -4.378 1.00 0.00 C ATOM 0 H MET A 175 5.232 -7.324 -0.844 1.00 0.00 H new ATOM 0 HA MET A 175 3.818 -9.608 -1.665 1.00 0.00 H new ATOM 0 HB2 MET A 175 6.004 -7.869 -2.773 1.00 0.00 H new ATOM 0 HB3 MET A 175 5.679 -9.394 -3.572 1.00 0.00 H new ATOM 0 HG2 MET A 175 3.612 -8.729 -4.337 1.00 0.00 H new ATOM 0 HG3 MET A 175 3.306 -7.690 -2.959 1.00 0.00 H new ATOM 0 HE1 MET A 175 3.412 -4.461 -4.717 1.00 0.00 H new ATOM 0 HE2 MET A 175 2.301 -5.835 -4.935 1.00 0.00 H new ATOM 0 HE3 MET A 175 2.924 -5.443 -3.315 1.00 0.00 H new ATOM 1109 N LEU A 176 7.002 -10.130 -0.887 1.00 0.00 N ATOM 1110 CA LEU A 176 7.963 -11.172 -0.522 1.00 0.00 C ATOM 1111 C LEU A 176 7.398 -12.021 0.617 1.00 0.00 C ATOM 1112 O LEU A 176 7.402 -13.252 0.550 1.00 0.00 O ATOM 1113 CB LEU A 176 9.302 -10.549 -0.110 1.00 0.00 C ATOM 1114 CG LEU A 176 10.115 -9.939 -1.257 1.00 0.00 C ATOM 1115 CD1 LEU A 176 10.564 -8.531 -0.903 1.00 0.00 C ATOM 1116 CD2 LEU A 176 11.318 -10.810 -1.583 1.00 0.00 C ATOM 0 H LEU A 176 7.365 -9.179 -0.821 1.00 0.00 H new ATOM 0 HA LEU A 176 8.136 -11.810 -1.389 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.111 -9.774 0.632 1.00 0.00 H new ATOM 0 HB3 LEU A 176 9.907 -11.314 0.377 1.00 0.00 H new ATOM 0 HG LEU A 176 9.476 -9.888 -2.138 1.00 0.00 H new ATOM 0 HD11 LEU A 176 11.140 -8.114 -1.729 1.00 0.00 H new ATOM 0 HD12 LEU A 176 9.690 -7.906 -0.718 1.00 0.00 H new ATOM 0 HD13 LEU A 176 11.184 -8.561 -0.007 1.00 0.00 H new ATOM 0 HD21 LEU A 176 11.882 -10.360 -2.400 1.00 0.00 H new ATOM 0 HD22 LEU A 176 11.956 -10.893 -0.703 1.00 0.00 H new ATOM 0 HD23 LEU A 176 10.979 -11.802 -1.880 1.00 0.00 H new ATOM 1128 N ILE A 177 6.879 -11.346 1.645 1.00 0.00 N ATOM 1129 CA ILE A 177 6.272 -12.014 2.792 1.00 0.00 C ATOM 1130 C ILE A 177 5.084 -12.868 2.339 1.00 0.00 C ATOM 1131 O ILE A 177 4.942 -14.019 2.753 1.00 0.00 O ATOM 1132 CB ILE A 177 5.822 -10.979 3.858 1.00 0.00 C ATOM 1133 CG1 ILE A 177 6.911 -10.809 4.917 1.00 0.00 C ATOM 1134 CG2 ILE A 177 4.507 -11.379 4.517 1.00 0.00 C ATOM 1135 CD1 ILE A 177 6.852 -9.479 5.635 1.00 0.00 C ATOM 0 H ILE A 177 6.869 -10.328 1.703 1.00 0.00 H new ATOM 0 HA ILE A 177 7.019 -12.665 3.246 1.00 0.00 H new ATOM 0 HB ILE A 177 5.660 -10.029 3.349 1.00 0.00 H new ATOM 0 HG12 ILE A 177 6.824 -11.612 5.649 1.00 0.00 H new ATOM 0 HG13 ILE A 177 7.887 -10.914 4.443 1.00 0.00 H new ATOM 0 HG21 ILE A 177 4.227 -10.628 5.256 1.00 0.00 H new ATOM 0 HG22 ILE A 177 3.727 -11.450 3.759 1.00 0.00 H new ATOM 0 HG23 ILE A 177 4.625 -12.345 5.008 1.00 0.00 H new ATOM 0 HD11 ILE A 177 7.654 -9.427 6.372 1.00 0.00 H new ATOM 0 HD12 ILE A 177 6.970 -8.670 4.914 1.00 0.00 H new ATOM 0 HD13 ILE A 177 5.890 -9.379 6.138 1.00 0.00 H new ATOM 1147 N ILE A 178 4.248 -12.304 1.464 1.00 0.00 N ATOM 1148 CA ILE A 178 3.091 -13.025 0.933 1.00 0.00 C ATOM 1149 C ILE A 178 3.517 -14.369 0.344 1.00 0.00 C ATOM 1150 O ILE A 178 2.932 -15.408 0.653 1.00 0.00 O ATOM 1151 CB ILE A 178 2.359 -12.202 -0.156 1.00 0.00 C ATOM 1152 CG1 ILE A 178 1.644 -11.004 0.468 1.00 0.00 C ATOM 1153 CG2 ILE A 178 1.364 -13.069 -0.917 1.00 0.00 C ATOM 1154 CD1 ILE A 178 1.389 -9.878 -0.508 1.00 0.00 C ATOM 0 H ILE A 178 4.351 -11.353 1.110 1.00 0.00 H new ATOM 0 HA ILE A 178 2.407 -13.191 1.765 1.00 0.00 H new ATOM 0 HB ILE A 178 3.106 -11.837 -0.861 1.00 0.00 H new ATOM 0 HG12 ILE A 178 0.693 -11.335 0.885 1.00 0.00 H new ATOM 0 HG13 ILE A 178 2.241 -10.626 1.298 1.00 0.00 H new ATOM 0 HG21 ILE A 178 0.863 -12.468 -1.676 1.00 0.00 H new ATOM 0 HG22 ILE A 178 1.892 -13.893 -1.397 1.00 0.00 H new ATOM 0 HG23 ILE A 178 0.624 -13.468 -0.223 1.00 0.00 H new ATOM 0 HD11 ILE A 178 0.879 -9.062 0.003 1.00 0.00 H new ATOM 0 HD12 ILE A 178 2.338 -9.520 -0.906 1.00 0.00 H new ATOM 0 HD13 ILE A 178 0.766 -10.240 -1.326 1.00 0.00 H new ATOM 1166 N MET A 179 4.541 -14.338 -0.508 1.00 0.00 N ATOM 1167 CA MET A 179 5.053 -15.553 -1.142 1.00 0.00 C ATOM 1168 C MET A 179 5.785 -16.451 -0.135 1.00 0.00 C ATOM 1169 O MET A 179 5.625 -17.675 -0.154 1.00 0.00 O ATOM 1170 CB MET A 179 5.987 -15.189 -2.300 1.00 0.00 C ATOM 1171 CG MET A 179 6.663 -16.389 -2.945 1.00 0.00 C ATOM 1172 SD MET A 179 6.700 -16.282 -4.745 1.00 0.00 S ATOM 1173 CE MET A 179 7.671 -14.793 -4.976 1.00 0.00 C ATOM 0 H MET A 179 5.033 -13.485 -0.775 1.00 0.00 H new ATOM 0 HA MET A 179 4.200 -16.112 -1.528 1.00 0.00 H new ATOM 0 HB2 MET A 179 5.417 -14.653 -3.059 1.00 0.00 H new ATOM 0 HB3 MET A 179 6.753 -14.505 -1.935 1.00 0.00 H new ATOM 0 HG2 MET A 179 7.683 -16.472 -2.569 1.00 0.00 H new ATOM 0 HG3 MET A 179 6.139 -17.298 -2.650 1.00 0.00 H new ATOM 0 HE1 MET A 179 7.903 -14.670 -6.034 1.00 0.00 H new ATOM 0 HE2 MET A 179 7.103 -13.931 -4.627 1.00 0.00 H new ATOM 0 HE3 MET A 179 8.598 -14.871 -4.408 1.00 0.00 H new ATOM 1183 N MET A 180 6.601 -15.839 0.725 1.00 0.00 N ATOM 1184 CA MET A 180 7.379 -16.575 1.726 1.00 0.00 C ATOM 1185 C MET A 180 6.488 -17.310 2.735 1.00 0.00 C ATOM 1186 O MET A 180 6.796 -18.437 3.127 1.00 0.00 O ATOM 1187 CB MET A 180 8.329 -15.623 2.460 1.00 0.00 C ATOM 1188 CG MET A 180 9.724 -15.574 1.856 1.00 0.00 C ATOM 1189 SD MET A 180 10.323 -13.889 1.624 1.00 0.00 S ATOM 1190 CE MET A 180 10.900 -13.503 3.275 1.00 0.00 C ATOM 0 H MET A 180 6.741 -14.829 0.749 1.00 0.00 H new ATOM 0 HA MET A 180 7.956 -17.331 1.193 1.00 0.00 H new ATOM 0 HB2 MET A 180 7.903 -14.620 2.453 1.00 0.00 H new ATOM 0 HB3 MET A 180 8.404 -15.930 3.503 1.00 0.00 H new ATOM 0 HG2 MET A 180 10.415 -16.115 2.503 1.00 0.00 H new ATOM 0 HG3 MET A 180 9.718 -16.089 0.895 1.00 0.00 H new ATOM 0 HE1 MET A 180 11.301 -12.490 3.293 1.00 0.00 H new ATOM 0 HE2 MET A 180 10.070 -13.577 3.977 1.00 0.00 H new ATOM 0 HE3 MET A 180 11.681 -14.207 3.561 1.00 0.00 H new ATOM 1200 N VAL A 181 5.392 -16.674 3.157 1.00 0.00 N ATOM 1201 CA VAL A 181 4.476 -17.280 4.132 1.00 0.00 C ATOM 1202 C VAL A 181 4.102 -18.714 3.740 1.00 0.00 C ATOM 1203 O VAL A 181 4.019 -19.596 4.596 1.00 0.00 O ATOM 1204 CB VAL A 181 3.190 -16.430 4.306 1.00 0.00 C ATOM 1205 CG1 VAL A 181 2.126 -16.807 3.283 1.00 0.00 C ATOM 1206 CG2 VAL A 181 2.648 -16.578 5.718 1.00 0.00 C ATOM 0 H VAL A 181 5.117 -15.744 2.842 1.00 0.00 H new ATOM 0 HA VAL A 181 5.006 -17.310 5.084 1.00 0.00 H new ATOM 0 HB VAL A 181 3.454 -15.386 4.136 1.00 0.00 H new ATOM 0 HG11 VAL A 181 1.240 -16.191 3.436 1.00 0.00 H new ATOM 0 HG12 VAL A 181 2.513 -16.642 2.278 1.00 0.00 H new ATOM 0 HG13 VAL A 181 1.862 -17.858 3.403 1.00 0.00 H new ATOM 0 HG21 VAL A 181 1.746 -15.976 5.826 1.00 0.00 H new ATOM 0 HG22 VAL A 181 2.411 -17.625 5.909 1.00 0.00 H new ATOM 0 HG23 VAL A 181 3.398 -16.239 6.433 1.00 0.00 H new ATOM 1216 N LEU A 182 3.892 -18.939 2.441 1.00 0.00 N ATOM 1217 CA LEU A 182 3.545 -20.263 1.926 1.00 0.00 C ATOM 1218 C LEU A 182 4.583 -21.313 2.342 1.00 0.00 C ATOM 1219 O LEU A 182 4.232 -22.448 2.669 1.00 0.00 O ATOM 1220 CB LEU A 182 3.420 -20.218 0.397 1.00 0.00 C ATOM 1221 CG LEU A 182 2.681 -21.400 -0.243 1.00 0.00 C ATOM 1222 CD1 LEU A 182 3.560 -22.639 -0.257 1.00 0.00 C ATOM 1223 CD2 LEU A 182 1.379 -21.683 0.490 1.00 0.00 C ATOM 0 H LEU A 182 3.957 -18.216 1.724 1.00 0.00 H new ATOM 0 HA LEU A 182 2.586 -20.551 2.356 1.00 0.00 H new ATOM 0 HB2 LEU A 182 2.906 -19.298 0.119 1.00 0.00 H new ATOM 0 HB3 LEU A 182 4.421 -20.165 -0.030 1.00 0.00 H new ATOM 0 HG LEU A 182 2.445 -21.133 -1.273 1.00 0.00 H new ATOM 0 HD11 LEU A 182 3.017 -23.465 -0.715 1.00 0.00 H new ATOM 0 HD12 LEU A 182 4.464 -22.437 -0.831 1.00 0.00 H new ATOM 0 HD13 LEU A 182 3.831 -22.905 0.765 1.00 0.00 H new ATOM 0 HD21 LEU A 182 0.872 -22.525 0.019 1.00 0.00 H new ATOM 0 HD22 LEU A 182 1.593 -21.925 1.531 1.00 0.00 H new ATOM 0 HD23 LEU A 182 0.738 -20.803 0.446 1.00 0.00 H new