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= 0.0991 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 57:sc= 0.824 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= -1.83! C(o=-1.8!,f=-2.3!) USER MOD Single : A 175 MET CE :methyl 151:sc= -0.449 (180deg=-1.78) 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 -0.348 -16.594 -6.496 1.00 0.00 N ATOM 238 CA LEU A 14 -0.703 -15.818 -7.695 1.00 0.00 C ATOM 239 C LEU A 14 -2.019 -15.070 -7.477 1.00 0.00 C ATOM 240 O LEU A 14 -2.090 -13.856 -7.683 1.00 0.00 O ATOM 241 CB LEU A 14 -0.797 -16.709 -8.945 1.00 0.00 C ATOM 242 CG LEU A 14 -1.214 -15.986 -10.230 1.00 0.00 C ATOM 243 CD1 LEU A 14 -0.093 -15.094 -10.737 1.00 0.00 C ATOM 244 CD2 LEU A 14 -1.616 -16.989 -11.299 1.00 0.00 C ATOM 0 HA LEU A 14 0.094 -15.094 -7.864 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.172 -17.180 -9.110 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.511 -17.509 -8.749 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.074 -15.357 -10.001 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.413 -14.591 -11.650 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.151 -14.349 -9.979 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.788 -15.700 -10.946 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.909 -16.458 -12.205 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.773 -17.644 -11.519 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.455 -17.586 -10.941 1.00 0.00 H new ATOM 256 N THR A 15 -3.051 -15.791 -7.030 1.00 0.00 N ATOM 257 CA THR A 15 -4.353 -15.176 -6.755 1.00 0.00 C ATOM 258 C THR A 15 -4.186 -14.069 -5.718 1.00 0.00 C ATOM 259 O THR A 15 -4.626 -12.935 -5.924 1.00 0.00 O ATOM 260 CB THR A 15 -5.364 -16.219 -6.254 1.00 0.00 C ATOM 261 OG1 THR A 15 -4.963 -17.536 -6.607 1.00 0.00 O ATOM 262 CG2 THR A 15 -6.757 -16.010 -6.805 1.00 0.00 C ATOM 0 H THR A 15 -3.011 -16.795 -6.852 1.00 0.00 H new ATOM 0 HA THR A 15 -4.738 -14.753 -7.683 1.00 0.00 H new ATOM 0 HB THR A 15 -5.386 -16.093 -5.172 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.623 -18.179 -6.274 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.423 -16.779 -6.413 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.123 -15.027 -6.507 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.731 -16.073 -7.893 1.00 0.00 H new ATOM 270 N LEU A 16 -3.511 -14.401 -4.614 1.00 0.00 N ATOM 271 CA LEU A 16 -3.244 -13.433 -3.554 1.00 0.00 C ATOM 272 C LEU A 16 -2.428 -12.269 -4.107 1.00 0.00 C ATOM 273 O LEU A 16 -2.714 -11.110 -3.816 1.00 0.00 O ATOM 274 CB LEU A 16 -2.497 -14.098 -2.391 1.00 0.00 C ATOM 275 CG LEU A 16 -3.262 -14.153 -1.066 1.00 0.00 C ATOM 276 CD1 LEU A 16 -3.639 -12.755 -0.600 1.00 0.00 C ATOM 277 CD2 LEU A 16 -4.503 -15.020 -1.203 1.00 0.00 C ATOM 0 H LEU A 16 -3.140 -15.334 -4.434 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.195 -13.055 -3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.236 -15.115 -2.683 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.561 -13.563 -2.229 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.609 -14.598 -0.315 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.182 -12.820 0.343 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.735 -12.162 -0.459 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.271 -12.279 -1.350 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.034 -15.048 -0.252 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.155 -14.603 -1.971 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.211 -16.032 -1.485 1.00 0.00 H new ATOM 289 N ILE A 17 -1.425 -12.586 -4.931 1.00 0.00 N ATOM 290 CA ILE A 17 -0.583 -11.564 -5.551 1.00 0.00 C ATOM 291 C ILE A 17 -1.438 -10.629 -6.401 1.00 0.00 C ATOM 292 O ILE A 17 -1.349 -9.407 -6.275 1.00 0.00 O ATOM 293 CB ILE A 17 0.526 -12.185 -6.432 1.00 0.00 C ATOM 294 CG1 ILE A 17 1.340 -13.208 -5.634 1.00 0.00 C ATOM 295 CG2 ILE A 17 1.439 -11.097 -6.982 1.00 0.00 C ATOM 296 CD1 ILE A 17 2.234 -14.073 -6.495 1.00 0.00 C ATOM 0 H ILE A 17 -1.178 -13.543 -5.183 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.103 -11.006 -4.747 1.00 0.00 H new ATOM 0 HB ILE A 17 0.052 -12.699 -7.268 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.953 -12.682 -4.902 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.657 -13.848 -5.076 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.214 -11.550 -7.600 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.855 -10.402 -7.585 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.903 -10.559 -6.155 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.780 -14.774 -5.863 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.625 -14.627 -7.210 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.942 -13.442 -7.033 1.00 0.00 H new ATOM 308 N PHE A 18 -2.292 -11.217 -7.246 1.00 0.00 N ATOM 309 CA PHE A 18 -3.191 -10.438 -8.095 1.00 0.00 C ATOM 310 C PHE A 18 -4.077 -9.539 -7.234 1.00 0.00 C ATOM 311 O PHE A 18 -4.172 -8.332 -7.470 1.00 0.00 O ATOM 312 CB PHE A 18 -4.060 -11.366 -8.951 1.00 0.00 C ATOM 313 CG PHE A 18 -4.496 -10.753 -10.253 1.00 0.00 C ATOM 314 CD1 PHE A 18 -5.276 -9.606 -10.269 1.00 0.00 C ATOM 315 CD2 PHE A 18 -4.124 -11.323 -11.459 1.00 0.00 C ATOM 316 CE1 PHE A 18 -5.676 -9.041 -11.465 1.00 0.00 C ATOM 317 CE2 PHE A 18 -4.521 -10.762 -12.658 1.00 0.00 C ATOM 318 CZ PHE A 18 -5.298 -9.619 -12.660 1.00 0.00 C ATOM 0 H PHE A 18 -2.377 -12.227 -7.358 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.590 -9.816 -8.758 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.505 -12.281 -9.158 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.943 -11.652 -8.380 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.574 -9.150 -9.337 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.517 -12.216 -11.463 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.284 -8.148 -11.465 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.225 -11.216 -13.592 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.609 -9.179 -13.596 1.00 0.00 H new ATOM 328 N LEU A 19 -4.706 -10.135 -6.216 1.00 0.00 N ATOM 329 CA LEU A 19 -5.566 -9.388 -5.297 1.00 0.00 C ATOM 330 C LEU A 19 -4.777 -8.259 -4.634 1.00 0.00 C ATOM 331 O LEU A 19 -5.244 -7.120 -4.565 1.00 0.00 O ATOM 332 CB LEU A 19 -6.154 -10.324 -4.233 1.00 0.00 C ATOM 333 CG LEU A 19 -7.600 -10.768 -4.477 1.00 0.00 C ATOM 334 CD1 LEU A 19 -8.520 -9.563 -4.598 1.00 0.00 C ATOM 335 CD2 LEU A 19 -7.692 -11.633 -5.723 1.00 0.00 C ATOM 0 H LEU A 19 -4.635 -11.131 -6.009 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.387 -8.953 -5.866 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.525 -11.212 -4.167 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.103 -9.824 -3.266 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.922 -11.361 -3.621 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.542 -9.901 -4.771 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.481 -8.982 -3.677 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.197 -8.941 -5.433 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.727 -11.938 -5.879 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.347 -11.065 -6.587 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.068 -12.518 -5.598 1.00 0.00 H new ATOM 347 N ILE A 20 -3.567 -8.581 -4.169 1.00 0.00 N ATOM 348 CA ILE A 20 -2.694 -7.595 -3.535 1.00 0.00 C ATOM 349 C ILE A 20 -2.396 -6.451 -4.505 1.00 0.00 C ATOM 350 O ILE A 20 -2.530 -5.282 -4.150 1.00 0.00 O ATOM 351 CB ILE A 20 -1.366 -8.234 -3.059 1.00 0.00 C ATOM 352 CG1 ILE A 20 -1.608 -9.137 -1.844 1.00 0.00 C ATOM 353 CG2 ILE A 20 -0.335 -7.161 -2.728 1.00 0.00 C ATOM 354 CD1 ILE A 20 -1.837 -8.379 -0.551 1.00 0.00 C ATOM 0 H ILE A 20 -3.171 -9.519 -4.221 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.217 -7.206 -2.661 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.973 -8.845 -3.872 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.473 -9.770 -2.041 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.751 -9.799 -1.719 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.589 -7.634 -2.396 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.137 -6.561 -3.616 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.719 -6.520 -1.935 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.001 -9.087 0.262 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.963 -7.767 -0.329 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.712 -7.738 -0.655 1.00 0.00 H new ATOM 366 N LEU A 21 -2.009 -6.800 -5.736 1.00 0.00 N ATOM 367 CA LEU A 21 -1.712 -5.799 -6.765 1.00 0.00 C ATOM 368 C LEU A 21 -2.906 -4.863 -6.966 1.00 0.00 C ATOM 369 O LEU A 21 -2.747 -3.637 -7.015 1.00 0.00 O ATOM 370 CB LEU A 21 -1.348 -6.486 -8.087 1.00 0.00 C ATOM 371 CG LEU A 21 -0.499 -5.648 -9.046 1.00 0.00 C ATOM 372 CD1 LEU A 21 0.231 -6.545 -10.031 1.00 0.00 C ATOM 373 CD2 LEU A 21 -1.362 -4.640 -9.790 1.00 0.00 C ATOM 0 H LEU A 21 -1.894 -7.766 -6.043 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.860 -5.206 -6.432 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.811 -7.408 -7.863 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.269 -6.769 -8.596 1.00 0.00 H new ATOM 0 HG LEU A 21 0.239 -5.101 -8.458 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.830 -5.933 -10.706 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.882 -7.229 -9.487 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.495 -7.118 -10.609 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.738 -4.055 -10.466 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.124 -5.167 -10.364 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.843 -3.974 -9.074 1.00 0.00 H new ATOM 385 N ALA A 22 -4.103 -5.443 -7.070 1.00 0.00 N ATOM 386 CA ALA A 22 -5.323 -4.658 -7.250 1.00 0.00 C ATOM 387 C ALA A 22 -5.598 -3.787 -6.022 1.00 0.00 C ATOM 388 O ALA A 22 -5.824 -2.581 -6.145 1.00 0.00 O ATOM 389 CB ALA A 22 -6.506 -5.576 -7.532 1.00 0.00 C ATOM 0 H ALA A 22 -4.252 -6.451 -7.033 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.182 -3.998 -8.106 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.408 -4.978 -7.664 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.314 -6.148 -8.440 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.644 -6.260 -6.694 1.00 0.00 H new ATOM 395 N SER A 23 -5.561 -4.405 -4.837 1.00 0.00 N ATOM 396 CA SER A 23 -5.795 -3.688 -3.580 1.00 0.00 C ATOM 397 C SER A 23 -4.812 -2.527 -3.426 1.00 0.00 C ATOM 398 O SER A 23 -5.218 -1.390 -3.171 1.00 0.00 O ATOM 399 CB SER A 23 -5.667 -4.646 -2.391 1.00 0.00 C ATOM 400 OG SER A 23 -5.641 -3.937 -1.161 1.00 0.00 O ATOM 0 H SER A 23 -5.371 -5.401 -4.722 1.00 0.00 H new ATOM 0 HA SER A 23 -6.807 -3.283 -3.602 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.503 -5.346 -2.393 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.757 -5.237 -2.493 1.00 0.00 H new ATOM 0 HG SER A 23 -5.560 -4.572 -0.419 1.00 0.00 H new ATOM 406 N VAL A 24 -3.521 -2.815 -3.609 1.00 0.00 N ATOM 407 CA VAL A 24 -2.478 -1.793 -3.517 1.00 0.00 C ATOM 408 C VAL A 24 -2.751 -0.670 -4.514 1.00 0.00 C ATOM 409 O VAL A 24 -2.698 0.511 -4.165 1.00 0.00 O ATOM 410 CB VAL A 24 -1.077 -2.387 -3.785 1.00 0.00 C ATOM 411 CG1 VAL A 24 -0.028 -1.287 -3.883 1.00 0.00 C ATOM 412 CG2 VAL A 24 -0.701 -3.386 -2.699 1.00 0.00 C ATOM 0 H VAL A 24 -3.173 -3.750 -3.822 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.495 -1.397 -2.502 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.111 -2.911 -4.740 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.949 -1.732 -4.072 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.284 -0.612 -4.700 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.002 -0.729 -2.947 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.289 -3.793 -2.906 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.692 -2.885 -1.731 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.430 -4.196 -2.682 1.00 0.00 H new ATOM 422 N THR A 25 -3.068 -1.052 -5.754 1.00 0.00 N ATOM 423 CA THR A 25 -3.378 -0.083 -6.804 1.00 0.00 C ATOM 424 C THR A 25 -4.557 0.793 -6.380 1.00 0.00 C ATOM 425 O THR A 25 -4.484 2.023 -6.446 1.00 0.00 O ATOM 426 CB THR A 25 -3.697 -0.798 -8.122 1.00 0.00 C ATOM 427 OG1 THR A 25 -2.650 -1.682 -8.483 1.00 0.00 O ATOM 428 CG2 THR A 25 -3.903 0.148 -9.284 1.00 0.00 C ATOM 0 H THR A 25 -3.116 -2.026 -6.054 1.00 0.00 H new ATOM 0 HA THR A 25 -2.504 0.550 -6.959 1.00 0.00 H new ATOM 0 HB THR A 25 -4.627 -1.335 -7.935 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.497 -2.322 -7.757 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.125 -0.425 -10.184 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.735 0.817 -9.065 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.998 0.734 -9.441 1.00 0.00 H new ATOM 436 N TRP A 26 -5.635 0.151 -5.917 1.00 0.00 N ATOM 437 CA TRP A 26 -6.819 0.872 -5.453 1.00 0.00 C ATOM 438 C TRP A 26 -6.444 1.817 -4.311 1.00 0.00 C ATOM 439 O TRP A 26 -6.798 2.998 -4.328 1.00 0.00 O ATOM 440 CB TRP A 26 -7.905 -0.109 -4.997 1.00 0.00 C ATOM 441 CG TRP A 26 -9.297 0.414 -5.189 1.00 0.00 C ATOM 442 CD1 TRP A 26 -9.951 1.319 -4.402 1.00 0.00 C ATOM 443 CD2 TRP A 26 -10.208 0.062 -6.238 1.00 0.00 C ATOM 444 NE1 TRP A 26 -11.214 1.550 -4.897 1.00 0.00 N ATOM 445 CE2 TRP A 26 -11.394 0.791 -6.024 1.00 0.00 C ATOM 446 CE3 TRP A 26 -10.135 -0.799 -7.337 1.00 0.00 C ATOM 447 CZ2 TRP A 26 -12.495 0.684 -6.869 1.00 0.00 C ATOM 448 CZ3 TRP A 26 -11.230 -0.904 -8.175 1.00 0.00 C ATOM 449 CH2 TRP A 26 -12.396 -0.166 -7.938 1.00 0.00 C ATOM 0 H TRP A 26 -5.709 -0.864 -5.855 1.00 0.00 H new ATOM 0 HA TRP A 26 -7.214 1.459 -6.282 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -7.796 -1.043 -5.549 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -7.754 -0.342 -3.943 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -9.537 1.785 -3.520 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -11.904 2.183 -4.491 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -9.240 -1.372 -7.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -13.396 1.252 -6.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -11.185 -1.567 -9.027 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -13.234 -0.269 -8.612 1.00 0.00 H new ATOM 460 N LEU A 27 -5.701 1.292 -3.331 1.00 0.00 N ATOM 461 CA LEU A 27 -5.249 2.094 -2.197 1.00 0.00 C ATOM 462 C LEU A 27 -4.452 3.297 -2.698 1.00 0.00 C ATOM 463 O LEU A 27 -4.683 4.430 -2.271 1.00 0.00 O ATOM 464 CB LEU A 27 -4.392 1.246 -1.248 1.00 0.00 C ATOM 465 CG LEU A 27 -4.642 1.488 0.243 1.00 0.00 C ATOM 466 CD1 LEU A 27 -5.096 0.208 0.922 1.00 0.00 C ATOM 467 CD2 LEU A 27 -3.388 2.028 0.912 1.00 0.00 C ATOM 0 H LEU A 27 -5.402 0.317 -3.303 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.121 2.449 -1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.571 0.193 -1.464 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.341 1.441 -1.461 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.434 2.230 0.343 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.269 0.399 1.981 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.020 -0.141 0.461 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.325 -0.555 0.812 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -3.584 2.194 1.971 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.578 1.308 0.801 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.103 2.970 0.444 1.00 0.00 H new ATOM 479 N LEU A 28 -3.534 3.037 -3.633 1.00 0.00 N ATOM 480 CA LEU A 28 -2.717 4.088 -4.232 1.00 0.00 C ATOM 481 C LEU A 28 -3.612 5.142 -4.882 1.00 0.00 C ATOM 482 O LEU A 28 -3.465 6.337 -4.621 1.00 0.00 O ATOM 483 CB LEU A 28 -1.762 3.490 -5.271 1.00 0.00 C ATOM 484 CG LEU A 28 -0.350 4.076 -5.272 1.00 0.00 C ATOM 485 CD1 LEU A 28 0.612 3.135 -5.973 1.00 0.00 C ATOM 486 CD2 LEU A 28 -0.339 5.442 -5.940 1.00 0.00 C ATOM 0 H LEU A 28 -3.340 2.102 -3.991 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.126 4.563 -3.449 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.692 2.416 -5.100 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.196 3.628 -6.261 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.026 4.197 -4.238 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.613 3.566 -5.966 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.626 2.176 -5.455 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.289 2.986 -7.003 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.674 5.843 -5.931 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.682 5.346 -6.970 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.001 6.117 -5.398 1.00 0.00 H new ATOM 498 N SER A 29 -4.558 4.685 -5.712 1.00 0.00 N ATOM 499 CA SER A 29 -5.500 5.587 -6.379 1.00 0.00 C ATOM 500 C SER A 29 -6.239 6.430 -5.342 1.00 0.00 C ATOM 501 O SER A 29 -6.287 7.658 -5.444 1.00 0.00 O ATOM 502 CB SER A 29 -6.500 4.791 -7.225 1.00 0.00 C ATOM 503 OG SER A 29 -7.565 5.615 -7.676 1.00 0.00 O ATOM 0 H SER A 29 -4.690 3.699 -5.936 1.00 0.00 H new ATOM 0 HA SER A 29 -4.940 6.249 -7.040 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.988 4.354 -8.082 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.900 3.965 -6.637 1.00 0.00 H new ATOM 0 HG SER A 29 -8.186 5.081 -8.214 1.00 0.00 H new ATOM 509 N SER A 30 -6.786 5.758 -4.324 1.00 0.00 N ATOM 510 CA SER A 30 -7.496 6.443 -3.240 1.00 0.00 C ATOM 511 C SER A 30 -6.589 7.501 -2.614 1.00 0.00 C ATOM 512 O SER A 30 -6.974 8.666 -2.479 1.00 0.00 O ATOM 513 CB SER A 30 -7.949 5.436 -2.178 1.00 0.00 C ATOM 514 OG SER A 30 -8.243 6.081 -0.949 1.00 0.00 O ATOM 0 H SER A 30 -6.751 4.743 -4.228 1.00 0.00 H new ATOM 0 HA SER A 30 -8.380 6.931 -3.651 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.832 4.903 -2.532 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.168 4.692 -2.023 1.00 0.00 H new ATOM 0 HG SER A 30 -8.531 5.415 -0.291 1.00 0.00 H new ATOM 520 N PHE A 31 -5.365 7.089 -2.268 1.00 0.00 N ATOM 521 CA PHE A 31 -4.376 7.999 -1.689 1.00 0.00 C ATOM 522 C PHE A 31 -4.169 9.205 -2.608 1.00 0.00 C ATOM 523 O PHE A 31 -4.221 10.355 -2.164 1.00 0.00 O ATOM 524 CB PHE A 31 -3.048 7.264 -1.473 1.00 0.00 C ATOM 525 CG PHE A 31 -2.221 7.820 -0.347 1.00 0.00 C ATOM 526 CD1 PHE A 31 -1.505 8.995 -0.507 1.00 0.00 C ATOM 527 CD2 PHE A 31 -2.156 7.160 0.870 1.00 0.00 C ATOM 528 CE1 PHE A 31 -0.741 9.503 0.526 1.00 0.00 C ATOM 529 CE2 PHE A 31 -1.394 7.663 1.907 1.00 0.00 C ATOM 530 CZ PHE A 31 -0.685 8.836 1.735 1.00 0.00 C ATOM 0 H PHE A 31 -5.037 6.130 -2.380 1.00 0.00 H new ATOM 0 HA PHE A 31 -4.743 8.352 -0.725 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -3.254 6.212 -1.275 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.466 7.307 -2.394 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.544 9.520 -1.450 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.707 6.242 1.009 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -0.188 10.421 0.389 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.353 7.140 2.851 1.00 0.00 H new ATOM 0 HZ PHE A 31 -0.088 9.231 2.544 1.00 0.00 H new ATOM 540 N VAL A 32 -3.958 8.926 -3.898 1.00 0.00 N ATOM 541 CA VAL A 32 -3.769 9.978 -4.899 1.00 0.00 C ATOM 542 C VAL A 32 -4.940 10.961 -4.871 1.00 0.00 C ATOM 543 O VAL A 32 -4.743 12.175 -4.940 1.00 0.00 O ATOM 544 CB VAL A 32 -3.625 9.388 -6.320 1.00 0.00 C ATOM 545 CG1 VAL A 32 -3.637 10.489 -7.371 1.00 0.00 C ATOM 546 CG2 VAL A 32 -2.353 8.563 -6.432 1.00 0.00 C ATOM 0 H VAL A 32 -3.914 7.978 -4.273 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.848 10.504 -4.649 1.00 0.00 H new ATOM 0 HB VAL A 32 -4.479 8.735 -6.500 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.534 10.047 -8.362 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.578 11.037 -7.314 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.808 11.173 -7.191 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -2.271 8.157 -7.440 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.490 9.195 -6.224 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.385 7.745 -5.712 1.00 0.00 H new ATOM 556 N ALA A 33 -6.157 10.430 -4.750 1.00 0.00 N ATOM 557 CA ALA A 33 -7.357 11.261 -4.687 1.00 0.00 C ATOM 558 C ALA A 33 -7.417 12.026 -3.360 1.00 0.00 C ATOM 559 O ALA A 33 -7.768 13.206 -3.330 1.00 0.00 O ATOM 560 CB ALA A 33 -8.603 10.402 -4.866 1.00 0.00 C ATOM 0 H ALA A 33 -6.337 9.428 -4.694 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.316 11.989 -5.497 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -9.490 11.033 -4.817 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -8.565 9.904 -5.835 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.646 9.654 -4.074 1.00 0.00 H new ATOM 566 N TRP A 34 -7.069 11.334 -2.268 1.00 0.00 N ATOM 567 CA TRP A 34 -7.074 11.921 -0.922 1.00 0.00 C ATOM 568 C TRP A 34 -6.194 13.175 -0.844 1.00 0.00 C ATOM 569 O TRP A 34 -6.637 14.221 -0.368 1.00 0.00 O ATOM 570 CB TRP A 34 -6.592 10.881 0.096 1.00 0.00 C ATOM 571 CG TRP A 34 -7.407 10.844 1.353 1.00 0.00 C ATOM 572 CD1 TRP A 34 -8.671 10.348 1.497 1.00 0.00 C ATOM 573 CD2 TRP A 34 -7.010 11.319 2.644 1.00 0.00 C ATOM 574 NE1 TRP A 34 -9.084 10.487 2.800 1.00 0.00 N ATOM 575 CE2 TRP A 34 -8.082 11.080 3.524 1.00 0.00 C ATOM 576 CE3 TRP A 34 -5.851 11.922 3.141 1.00 0.00 C ATOM 577 CZ2 TRP A 34 -8.029 11.424 4.873 1.00 0.00 C ATOM 578 CZ3 TRP A 34 -5.799 12.263 4.480 1.00 0.00 C ATOM 579 CH2 TRP A 34 -6.882 12.013 5.333 1.00 0.00 C ATOM 0 H TRP A 34 -6.778 10.357 -2.292 1.00 0.00 H new ATOM 0 HA TRP A 34 -8.096 12.220 -0.691 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.612 9.895 -0.368 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.554 11.091 0.353 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -9.259 9.911 0.704 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -9.989 10.196 3.169 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.011 12.118 2.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -8.863 11.233 5.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.909 12.730 4.875 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.811 12.291 6.374 1.00 0.00 H new ATOM 850 N ILE A 160 6.397 12.999 -6.171 1.00 0.00 N ATOM 851 CA ILE A 160 5.571 11.801 -6.324 1.00 0.00 C ATOM 852 C ILE A 160 6.417 10.530 -6.256 1.00 0.00 C ATOM 853 O ILE A 160 6.006 9.539 -5.655 1.00 0.00 O ATOM 854 CB ILE A 160 4.772 11.815 -7.648 1.00 0.00 C ATOM 855 CG1 ILE A 160 5.701 12.022 -8.849 1.00 0.00 C ATOM 856 CG2 ILE A 160 3.705 12.899 -7.612 1.00 0.00 C ATOM 857 CD1 ILE A 160 5.857 10.787 -9.709 1.00 0.00 C ATOM 0 HA ILE A 160 4.865 11.805 -5.494 1.00 0.00 H new ATOM 0 HB ILE A 160 4.285 10.846 -7.759 1.00 0.00 H new ATOM 0 HG12 ILE A 160 5.314 12.836 -9.462 1.00 0.00 H new ATOM 0 HG13 ILE A 160 6.682 12.332 -8.490 1.00 0.00 H new ATOM 0 HG21 ILE A 160 3.151 12.896 -8.551 1.00 0.00 H new ATOM 0 HG22 ILE A 160 3.020 12.708 -6.786 1.00 0.00 H new ATOM 0 HG23 ILE A 160 4.178 13.871 -7.473 1.00 0.00 H new ATOM 0 HD11 ILE A 160 6.527 11.005 -10.540 1.00 0.00 H new ATOM 0 HD12 ILE A 160 6.273 9.977 -9.110 1.00 0.00 H new ATOM 0 HD13 ILE A 160 4.883 10.488 -10.097 1.00 0.00 H new ATOM 869 N VAL A 161 7.605 10.566 -6.866 1.00 0.00 N ATOM 870 CA VAL A 161 8.507 9.415 -6.860 1.00 0.00 C ATOM 871 C VAL A 161 8.873 9.019 -5.430 1.00 0.00 C ATOM 872 O VAL A 161 8.742 7.857 -5.053 1.00 0.00 O ATOM 873 CB VAL A 161 9.799 9.696 -7.659 1.00 0.00 C ATOM 874 CG1 VAL A 161 10.680 8.457 -7.711 1.00 0.00 C ATOM 875 CG2 VAL A 161 9.472 10.173 -9.067 1.00 0.00 C ATOM 0 H VAL A 161 7.962 11.378 -7.369 1.00 0.00 H new ATOM 0 HA VAL A 161 7.976 8.593 -7.340 1.00 0.00 H new ATOM 0 HB VAL A 161 10.346 10.488 -7.147 1.00 0.00 H new ATOM 0 HG11 VAL A 161 11.584 8.677 -8.278 1.00 0.00 H new ATOM 0 HG12 VAL A 161 10.951 8.160 -6.698 1.00 0.00 H new ATOM 0 HG13 VAL A 161 10.137 7.645 -8.194 1.00 0.00 H new ATOM 0 HG21 VAL A 161 10.397 10.364 -9.610 1.00 0.00 H new ATOM 0 HG22 VAL A 161 8.898 9.406 -9.587 1.00 0.00 H new ATOM 0 HG23 VAL A 161 8.886 11.091 -9.013 1.00 0.00 H new ATOM 885 N ALA A 162 9.312 9.996 -4.632 1.00 0.00 N ATOM 886 CA ALA A 162 9.676 9.745 -3.238 1.00 0.00 C ATOM 887 C ALA A 162 8.446 9.339 -2.423 1.00 0.00 C ATOM 888 O ALA A 162 8.463 8.324 -1.720 1.00 0.00 O ATOM 889 CB ALA A 162 10.341 10.978 -2.633 1.00 0.00 C ATOM 0 H ALA A 162 9.423 10.966 -4.928 1.00 0.00 H new ATOM 0 HA ALA A 162 10.388 8.920 -3.210 1.00 0.00 H new ATOM 0 HB1 ALA A 162 10.606 10.776 -1.595 1.00 0.00 H new ATOM 0 HB2 ALA A 162 11.242 11.219 -3.197 1.00 0.00 H new ATOM 0 HB3 ALA A 162 9.651 11.821 -2.674 1.00 0.00 H new ATOM 895 N GLY A 163 7.377 10.133 -2.546 1.00 0.00 N ATOM 896 CA GLY A 163 6.136 9.847 -1.837 1.00 0.00 C ATOM 897 C GLY A 163 5.627 8.448 -2.118 1.00 0.00 C ATOM 898 O GLY A 163 5.297 7.709 -1.195 1.00 0.00 O ATOM 0 H GLY A 163 7.351 10.971 -3.126 1.00 0.00 H new ATOM 0 HA2 GLY A 163 6.296 9.965 -0.765 1.00 0.00 H new ATOM 0 HA3 GLY A 163 5.377 10.573 -2.128 1.00 0.00 H new ATOM 902 N GLN A 164 5.578 8.081 -3.399 1.00 0.00 N ATOM 903 CA GLN A 164 5.127 6.752 -3.808 1.00 0.00 C ATOM 904 C GLN A 164 6.157 5.686 -3.419 1.00 0.00 C ATOM 905 O GLN A 164 5.798 4.592 -2.983 1.00 0.00 O ATOM 906 CB GLN A 164 4.869 6.717 -5.318 1.00 0.00 C ATOM 907 CG GLN A 164 3.633 5.916 -5.706 1.00 0.00 C ATOM 908 CD GLN A 164 3.905 4.429 -5.813 1.00 0.00 C ATOM 909 OE1 GLN A 164 3.633 3.670 -4.888 1.00 0.00 O ATOM 910 NE2 GLN A 164 4.439 4.003 -6.949 1.00 0.00 N ATOM 0 H GLN A 164 5.846 8.689 -4.173 1.00 0.00 H new ATOM 0 HA GLN A 164 4.194 6.533 -3.289 1.00 0.00 H new ATOM 0 HB2 GLN A 164 4.760 7.738 -5.683 1.00 0.00 H new ATOM 0 HB3 GLN A 164 5.739 6.291 -5.817 1.00 0.00 H new ATOM 0 HG2 GLN A 164 2.850 6.085 -4.967 1.00 0.00 H new ATOM 0 HG3 GLN A 164 3.254 6.281 -6.661 1.00 0.00 H new ATOM 0 HE21 GLN A 164 4.650 4.667 -7.694 1.00 0.00 H new ATOM 0 HE22 GLN A 164 4.639 3.011 -7.078 1.00 0.00 H new ATOM 919 N LEU A 165 7.442 6.015 -3.580 1.00 0.00 N ATOM 920 CA LEU A 165 8.525 5.091 -3.244 1.00 0.00 C ATOM 921 C LEU A 165 8.462 4.664 -1.775 1.00 0.00 C ATOM 922 O LEU A 165 8.631 3.486 -1.466 1.00 0.00 O ATOM 923 CB LEU A 165 9.885 5.729 -3.543 1.00 0.00 C ATOM 924 CG LEU A 165 11.093 4.811 -3.340 1.00 0.00 C ATOM 925 CD1 LEU A 165 11.703 4.426 -4.678 1.00 0.00 C ATOM 926 CD2 LEU A 165 12.130 5.484 -2.458 1.00 0.00 C ATOM 0 H LEU A 165 7.756 6.916 -3.941 1.00 0.00 H new ATOM 0 HA LEU A 165 8.402 4.202 -3.862 1.00 0.00 H new ATOM 0 HB2 LEU A 165 9.885 6.080 -4.575 1.00 0.00 H new ATOM 0 HB3 LEU A 165 10.005 6.607 -2.908 1.00 0.00 H new ATOM 0 HG LEU A 165 10.754 3.902 -2.843 1.00 0.00 H new ATOM 0 HD11 LEU A 165 12.560 3.773 -4.513 1.00 0.00 H new ATOM 0 HD12 LEU A 165 10.960 3.903 -5.280 1.00 0.00 H new ATOM 0 HD13 LEU A 165 12.027 5.325 -5.202 1.00 0.00 H new ATOM 0 HD21 LEU A 165 12.982 4.817 -2.324 1.00 0.00 H new ATOM 0 HD22 LEU A 165 12.463 6.409 -2.929 1.00 0.00 H new ATOM 0 HD23 LEU A 165 11.690 5.710 -1.487 1.00 0.00 H new ATOM 938 N ILE A 166 8.223 5.625 -0.875 1.00 0.00 N ATOM 939 CA ILE A 166 8.143 5.338 0.565 1.00 0.00 C ATOM 940 C ILE A 166 7.335 4.061 0.846 1.00 0.00 C ATOM 941 O ILE A 166 7.891 3.071 1.332 1.00 0.00 O ATOM 942 CB ILE A 166 7.546 6.532 1.349 1.00 0.00 C ATOM 943 CG1 ILE A 166 8.558 7.676 1.418 1.00 0.00 C ATOM 944 CG2 ILE A 166 7.134 6.111 2.755 1.00 0.00 C ATOM 945 CD1 ILE A 166 7.921 9.033 1.612 1.00 0.00 C ATOM 0 H ILE A 166 8.082 6.606 -1.116 1.00 0.00 H new ATOM 0 HA ILE A 166 9.164 5.176 0.911 1.00 0.00 H new ATOM 0 HB ILE A 166 6.656 6.875 0.821 1.00 0.00 H new ATOM 0 HG12 ILE A 166 9.251 7.488 2.238 1.00 0.00 H new ATOM 0 HG13 ILE A 166 9.145 7.687 0.500 1.00 0.00 H new ATOM 0 HG21 ILE A 166 6.718 6.968 3.284 1.00 0.00 H new ATOM 0 HG22 ILE A 166 6.383 5.323 2.694 1.00 0.00 H new ATOM 0 HG23 ILE A 166 8.006 5.740 3.294 1.00 0.00 H new ATOM 0 HD11 ILE A 166 8.697 9.797 1.652 1.00 0.00 H new ATOM 0 HD12 ILE A 166 7.249 9.242 0.780 1.00 0.00 H new ATOM 0 HD13 ILE A 166 7.357 9.040 2.545 1.00 0.00 H new ATOM 957 N PRO A 167 6.018 4.045 0.533 1.00 0.00 N ATOM 958 CA PRO A 167 5.176 2.860 0.751 1.00 0.00 C ATOM 959 C PRO A 167 5.653 1.666 -0.077 1.00 0.00 C ATOM 960 O PRO A 167 5.546 0.520 0.358 1.00 0.00 O ATOM 961 CB PRO A 167 3.780 3.312 0.305 1.00 0.00 C ATOM 962 CG PRO A 167 4.021 4.476 -0.593 1.00 0.00 C ATOM 963 CD PRO A 167 5.256 5.153 -0.068 1.00 0.00 C ATOM 0 HA PRO A 167 5.203 2.522 1.787 1.00 0.00 H new ATOM 0 HB2 PRO A 167 3.254 2.513 -0.217 1.00 0.00 H new ATOM 0 HB3 PRO A 167 3.164 3.593 1.159 1.00 0.00 H new ATOM 0 HG2 PRO A 167 4.162 4.151 -1.624 1.00 0.00 H new ATOM 0 HG3 PRO A 167 3.170 5.157 -0.587 1.00 0.00 H new ATOM 0 HD2 PRO A 167 5.817 5.642 -0.865 1.00 0.00 H new ATOM 0 HD3 PRO A 167 5.013 5.920 0.667 1.00 0.00 H new ATOM 971 N TRP A 168 6.205 1.947 -1.261 1.00 0.00 N ATOM 972 CA TRP A 168 6.726 0.902 -2.143 1.00 0.00 C ATOM 973 C TRP A 168 7.809 0.091 -1.424 1.00 0.00 C ATOM 974 O TRP A 168 7.756 -1.143 -1.383 1.00 0.00 O ATOM 975 CB TRP A 168 7.297 1.536 -3.417 1.00 0.00 C ATOM 976 CG TRP A 168 7.360 0.606 -4.592 1.00 0.00 C ATOM 977 CD1 TRP A 168 7.460 -0.757 -4.564 1.00 0.00 C ATOM 978 CD2 TRP A 168 7.335 0.978 -5.974 1.00 0.00 C ATOM 979 NE1 TRP A 168 7.496 -1.253 -5.846 1.00 0.00 N ATOM 980 CE2 TRP A 168 7.420 -0.207 -6.728 1.00 0.00 C ATOM 981 CE3 TRP A 168 7.246 2.200 -6.647 1.00 0.00 C ATOM 982 CZ2 TRP A 168 7.420 -0.204 -8.120 1.00 0.00 C ATOM 983 CZ3 TRP A 168 7.246 2.202 -8.029 1.00 0.00 C ATOM 984 CH2 TRP A 168 7.333 1.006 -8.753 1.00 0.00 C ATOM 0 H TRP A 168 6.302 2.893 -1.630 1.00 0.00 H new ATOM 0 HA TRP A 168 5.913 0.229 -2.414 1.00 0.00 H new ATOM 0 HB2 TRP A 168 6.688 2.400 -3.684 1.00 0.00 H new ATOM 0 HB3 TRP A 168 8.300 1.906 -3.207 1.00 0.00 H new ATOM 0 HD1 TRP A 168 7.504 -1.356 -3.667 1.00 0.00 H new ATOM 0 HE1 TRP A 168 7.568 -2.239 -6.099 1.00 0.00 H new ATOM 0 HE3 TRP A 168 7.178 3.127 -6.096 1.00 0.00 H new ATOM 0 HZ2 TRP A 168 7.486 -1.125 -8.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 168 7.178 3.140 -8.559 1.00 0.00 H new ATOM 0 HH2 TRP A 168 7.331 1.040 -9.832 1.00 0.00 H new ATOM 995 N LEU A 169 8.778 0.805 -0.845 1.00 0.00 N ATOM 996 CA LEU A 169 9.875 0.180 -0.107 1.00 0.00 C ATOM 997 C LEU A 169 9.342 -0.682 1.039 1.00 0.00 C ATOM 998 O LEU A 169 9.857 -1.767 1.295 1.00 0.00 O ATOM 999 CB LEU A 169 10.827 1.251 0.437 1.00 0.00 C ATOM 1000 CG LEU A 169 12.309 0.872 0.418 1.00 0.00 C ATOM 1001 CD1 LEU A 169 12.925 1.194 -0.934 1.00 0.00 C ATOM 1002 CD2 LEU A 169 13.058 1.594 1.527 1.00 0.00 C ATOM 0 H LEU A 169 8.823 1.824 -0.875 1.00 0.00 H new ATOM 0 HA LEU A 169 10.422 -0.465 -0.794 1.00 0.00 H new ATOM 0 HB2 LEU A 169 10.694 2.163 -0.145 1.00 0.00 H new ATOM 0 HB3 LEU A 169 10.540 1.483 1.463 1.00 0.00 H new ATOM 0 HG LEU A 169 12.391 -0.202 0.588 1.00 0.00 H new ATOM 0 HD11 LEU A 169 13.979 0.918 -0.929 1.00 0.00 H new ATOM 0 HD12 LEU A 169 12.407 0.634 -1.713 1.00 0.00 H new ATOM 0 HD13 LEU A 169 12.831 2.262 -1.132 1.00 0.00 H new ATOM 0 HD21 LEU A 169 14.111 1.312 1.498 1.00 0.00 H new ATOM 0 HD22 LEU A 169 12.967 2.671 1.386 1.00 0.00 H new ATOM 0 HD23 LEU A 169 12.634 1.317 2.492 1.00 0.00 H new ATOM 1014 N VAL A 170 8.301 -0.192 1.718 1.00 0.00 N ATOM 1015 CA VAL A 170 7.689 -0.923 2.832 1.00 0.00 C ATOM 1016 C VAL A 170 6.886 -2.133 2.331 1.00 0.00 C ATOM 1017 O VAL A 170 6.906 -3.206 2.945 1.00 0.00 O ATOM 1018 CB VAL A 170 6.764 -0.007 3.667 1.00 0.00 C ATOM 1019 CG1 VAL A 170 6.177 -0.764 4.848 1.00 0.00 C ATOM 1020 CG2 VAL A 170 7.519 1.225 4.148 1.00 0.00 C ATOM 0 H VAL A 170 7.864 0.707 1.516 1.00 0.00 H new ATOM 0 HA VAL A 170 8.504 -1.274 3.465 1.00 0.00 H new ATOM 0 HB VAL A 170 5.944 0.319 3.027 1.00 0.00 H new ATOM 0 HG11 VAL A 170 5.530 -0.100 5.421 1.00 0.00 H new ATOM 0 HG12 VAL A 170 5.596 -1.612 4.484 1.00 0.00 H new ATOM 0 HG13 VAL A 170 6.984 -1.124 5.487 1.00 0.00 H new ATOM 0 HG21 VAL A 170 6.850 1.856 4.733 1.00 0.00 H new ATOM 0 HG22 VAL A 170 8.361 0.917 4.767 1.00 0.00 H new ATOM 0 HG23 VAL A 170 7.886 1.785 3.288 1.00 0.00 H new ATOM 1030 N ALA A 171 6.183 -1.956 1.212 1.00 0.00 N ATOM 1031 CA ALA A 171 5.379 -3.027 0.627 1.00 0.00 C ATOM 1032 C ALA A 171 6.244 -4.227 0.233 1.00 0.00 C ATOM 1033 O ALA A 171 5.932 -5.364 0.594 1.00 0.00 O ATOM 1034 CB ALA A 171 4.607 -2.504 -0.579 1.00 0.00 C ATOM 0 H ALA A 171 6.155 -1.079 0.692 1.00 0.00 H new ATOM 0 HA ALA A 171 4.670 -3.367 1.382 1.00 0.00 H new ATOM 0 HB1 ALA A 171 4.011 -3.310 -1.007 1.00 0.00 H new ATOM 0 HB2 ALA A 171 3.949 -1.693 -0.266 1.00 0.00 H new ATOM 0 HB3 ALA A 171 5.308 -2.134 -1.327 1.00 0.00 H new ATOM 1040 N LEU A 172 7.329 -3.961 -0.509 1.00 0.00 N ATOM 1041 CA LEU A 172 8.253 -5.012 -0.966 1.00 0.00 C ATOM 1042 C LEU A 172 8.427 -6.121 0.082 1.00 0.00 C ATOM 1043 O LEU A 172 8.069 -7.275 -0.171 1.00 0.00 O ATOM 1044 CB LEU A 172 9.616 -4.404 -1.327 1.00 0.00 C ATOM 1045 CG LEU A 172 10.147 -4.765 -2.717 1.00 0.00 C ATOM 1046 CD1 LEU A 172 9.247 -4.198 -3.803 1.00 0.00 C ATOM 1047 CD2 LEU A 172 11.569 -4.256 -2.888 1.00 0.00 C ATOM 0 H LEU A 172 7.590 -3.021 -0.807 1.00 0.00 H new ATOM 0 HA LEU A 172 7.815 -5.467 -1.855 1.00 0.00 H new ATOM 0 HB2 LEU A 172 9.542 -3.319 -1.255 1.00 0.00 H new ATOM 0 HB3 LEU A 172 10.346 -4.723 -0.583 1.00 0.00 H new ATOM 0 HG LEU A 172 10.151 -5.851 -2.810 1.00 0.00 H new ATOM 0 HD11 LEU A 172 9.644 -4.467 -4.782 1.00 0.00 H new ATOM 0 HD12 LEU A 172 8.243 -4.607 -3.694 1.00 0.00 H new ATOM 0 HD13 LEU A 172 9.208 -3.112 -3.713 1.00 0.00 H new ATOM 0 HD21 LEU A 172 11.933 -4.520 -3.881 1.00 0.00 H new ATOM 0 HD22 LEU A 172 11.584 -3.172 -2.772 1.00 0.00 H new ATOM 0 HD23 LEU A 172 12.211 -4.710 -2.133 1.00 0.00 H new ATOM 1059 N PRO A 173 8.967 -5.793 1.278 1.00 0.00 N ATOM 1060 CA PRO A 173 9.163 -6.782 2.341 1.00 0.00 C ATOM 1061 C PRO A 173 7.842 -7.400 2.798 1.00 0.00 C ATOM 1062 O PRO A 173 7.750 -8.616 2.954 1.00 0.00 O ATOM 1063 CB PRO A 173 9.821 -5.989 3.477 1.00 0.00 C ATOM 1064 CG PRO A 173 9.528 -4.559 3.182 1.00 0.00 C ATOM 1065 CD PRO A 173 9.419 -4.452 1.686 1.00 0.00 C ATOM 0 HA PRO A 173 9.770 -7.623 2.006 1.00 0.00 H new ATOM 0 HB2 PRO A 173 9.416 -6.281 4.446 1.00 0.00 H new ATOM 0 HB3 PRO A 173 10.895 -6.171 3.512 1.00 0.00 H new ATOM 0 HG2 PRO A 173 8.602 -4.244 3.663 1.00 0.00 H new ATOM 0 HG3 PRO A 173 10.320 -3.913 3.562 1.00 0.00 H new ATOM 0 HD2 PRO A 173 8.708 -3.681 1.389 1.00 0.00 H new ATOM 0 HD3 PRO A 173 10.376 -4.195 1.231 1.00 0.00 H new ATOM 1073 N ILE A 174 6.814 -6.563 2.992 1.00 0.00 N ATOM 1074 CA ILE A 174 5.495 -7.055 3.407 1.00 0.00 C ATOM 1075 C ILE A 174 5.026 -8.188 2.489 1.00 0.00 C ATOM 1076 O ILE A 174 4.642 -9.266 2.953 1.00 0.00 O ATOM 1077 CB ILE A 174 4.441 -5.922 3.413 1.00 0.00 C ATOM 1078 CG1 ILE A 174 4.749 -4.909 4.519 1.00 0.00 C ATOM 1079 CG2 ILE A 174 3.037 -6.489 3.589 1.00 0.00 C ATOM 1080 CD1 ILE A 174 4.682 -5.493 5.915 1.00 0.00 C ATOM 0 H ILE A 174 6.869 -5.552 2.870 1.00 0.00 H new ATOM 0 HA ILE A 174 5.598 -7.434 4.424 1.00 0.00 H new ATOM 0 HB ILE A 174 4.486 -5.412 2.451 1.00 0.00 H new ATOM 0 HG12 ILE A 174 5.744 -4.496 4.355 1.00 0.00 H new ATOM 0 HG13 ILE A 174 4.045 -4.080 4.447 1.00 0.00 H new ATOM 0 HG21 ILE A 174 2.313 -5.674 3.590 1.00 0.00 H new ATOM 0 HG22 ILE A 174 2.814 -7.171 2.768 1.00 0.00 H new ATOM 0 HG23 ILE A 174 2.978 -7.028 4.535 1.00 0.00 H new ATOM 0 HD11 ILE A 174 4.912 -4.717 6.645 1.00 0.00 H new ATOM 0 HD12 ILE A 174 3.680 -5.880 6.100 1.00 0.00 H new ATOM 0 HD13 ILE A 174 5.406 -6.303 6.006 1.00 0.00 H new ATOM 1092 N MET A 175 5.084 -7.934 1.178 1.00 0.00 N ATOM 1093 CA MET A 175 4.688 -8.919 0.175 1.00 0.00 C ATOM 1094 C MET A 175 5.627 -10.119 0.209 1.00 0.00 C ATOM 1095 O MET A 175 5.177 -11.266 0.274 1.00 0.00 O ATOM 1096 CB MET A 175 4.686 -8.290 -1.223 1.00 0.00 C ATOM 1097 CG MET A 175 3.604 -7.241 -1.423 1.00 0.00 C ATOM 1098 SD MET A 175 4.087 -5.966 -2.603 1.00 0.00 S ATOM 1099 CE MET A 175 2.491 -5.279 -3.035 1.00 0.00 C ATOM 0 H MET A 175 5.404 -7.048 0.788 1.00 0.00 H new ATOM 0 HA MET A 175 3.678 -9.258 0.406 1.00 0.00 H new ATOM 0 HB2 MET A 175 5.659 -7.835 -1.408 1.00 0.00 H new ATOM 0 HB3 MET A 175 4.557 -9.078 -1.965 1.00 0.00 H new ATOM 0 HG2 MET A 175 2.692 -7.726 -1.771 1.00 0.00 H new ATOM 0 HG3 MET A 175 3.372 -6.776 -0.465 1.00 0.00 H new ATOM 0 HE1 MET A 175 2.608 -4.230 -3.308 1.00 0.00 H new ATOM 0 HE2 MET A 175 2.074 -5.829 -3.879 1.00 0.00 H new ATOM 0 HE3 MET A 175 1.817 -5.359 -2.182 1.00 0.00 H new ATOM 1109 N LEU A 176 6.935 -9.844 0.183 1.00 0.00 N ATOM 1110 CA LEU A 176 7.944 -10.901 0.232 1.00 0.00 C ATOM 1111 C LEU A 176 7.681 -11.834 1.415 1.00 0.00 C ATOM 1112 O LEU A 176 7.763 -13.053 1.284 1.00 0.00 O ATOM 1113 CB LEU A 176 9.350 -10.297 0.330 1.00 0.00 C ATOM 1114 CG LEU A 176 10.389 -10.921 -0.604 1.00 0.00 C ATOM 1115 CD1 LEU A 176 11.034 -9.854 -1.473 1.00 0.00 C ATOM 1116 CD2 LEU A 176 11.447 -11.665 0.195 1.00 0.00 C ATOM 0 H LEU A 176 7.317 -8.900 0.128 1.00 0.00 H new ATOM 0 HA LEU A 176 7.881 -11.481 -0.689 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.286 -9.230 0.117 1.00 0.00 H new ATOM 0 HB3 LEU A 176 9.701 -10.396 1.357 1.00 0.00 H new ATOM 0 HG LEU A 176 9.881 -11.635 -1.253 1.00 0.00 H new ATOM 0 HD11 LEU A 176 11.770 -10.316 -2.131 1.00 0.00 H new ATOM 0 HD12 LEU A 176 10.269 -9.362 -2.074 1.00 0.00 H new ATOM 0 HD13 LEU A 176 11.526 -9.117 -0.839 1.00 0.00 H new ATOM 0 HD21 LEU A 176 12.177 -12.102 -0.486 1.00 0.00 H new ATOM 0 HD22 LEU A 176 11.949 -10.971 0.869 1.00 0.00 H new ATOM 0 HD23 LEU A 176 10.974 -12.457 0.776 1.00 0.00 H new ATOM 1128 N ILE A 177 7.341 -11.250 2.566 1.00 0.00 N ATOM 1129 CA ILE A 177 7.039 -12.025 3.768 1.00 0.00 C ATOM 1130 C ILE A 177 5.773 -12.859 3.566 1.00 0.00 C ATOM 1131 O ILE A 177 5.761 -14.058 3.852 1.00 0.00 O ATOM 1132 CB ILE A 177 6.863 -11.110 5.003 1.00 0.00 C ATOM 1133 CG1 ILE A 177 8.188 -10.437 5.362 1.00 0.00 C ATOM 1134 CG2 ILE A 177 6.336 -11.904 6.191 1.00 0.00 C ATOM 1135 CD1 ILE A 177 8.021 -9.157 6.154 1.00 0.00 C ATOM 0 H ILE A 177 7.268 -10.240 2.690 1.00 0.00 H new ATOM 0 HA ILE A 177 7.885 -12.688 3.948 1.00 0.00 H new ATOM 0 HB ILE A 177 6.135 -10.338 4.754 1.00 0.00 H new ATOM 0 HG12 ILE A 177 8.796 -11.134 5.938 1.00 0.00 H new ATOM 0 HG13 ILE A 177 8.736 -10.219 4.445 1.00 0.00 H new ATOM 0 HG21 ILE A 177 6.220 -11.241 7.049 1.00 0.00 H new ATOM 0 HG22 ILE A 177 5.371 -12.341 5.937 1.00 0.00 H new ATOM 0 HG23 ILE A 177 7.040 -12.698 6.439 1.00 0.00 H new ATOM 0 HD11 ILE A 177 9.001 -8.734 6.373 1.00 0.00 H new ATOM 0 HD12 ILE A 177 7.440 -8.442 5.572 1.00 0.00 H new ATOM 0 HD13 ILE A 177 7.501 -9.372 7.088 1.00 0.00 H new ATOM 1147 N ILE A 178 4.716 -12.220 3.054 1.00 0.00 N ATOM 1148 CA ILE A 178 3.449 -12.908 2.796 1.00 0.00 C ATOM 1149 C ILE A 178 3.664 -14.117 1.881 1.00 0.00 C ATOM 1150 O ILE A 178 3.149 -15.207 2.145 1.00 0.00 O ATOM 1151 CB ILE A 178 2.409 -11.954 2.161 1.00 0.00 C ATOM 1152 CG1 ILE A 178 2.000 -10.874 3.164 1.00 0.00 C ATOM 1153 CG2 ILE A 178 1.184 -12.725 1.687 1.00 0.00 C ATOM 1154 CD1 ILE A 178 1.444 -9.625 2.516 1.00 0.00 C ATOM 0 H ILE A 178 4.714 -11.229 2.811 1.00 0.00 H new ATOM 0 HA ILE A 178 3.064 -13.251 3.756 1.00 0.00 H new ATOM 0 HB ILE A 178 2.867 -11.476 1.295 1.00 0.00 H new ATOM 0 HG12 ILE A 178 1.252 -11.285 3.843 1.00 0.00 H new ATOM 0 HG13 ILE A 178 2.866 -10.605 3.769 1.00 0.00 H new ATOM 0 HG21 ILE A 178 0.467 -12.033 1.244 1.00 0.00 H new ATOM 0 HG22 ILE A 178 1.484 -13.462 0.942 1.00 0.00 H new ATOM 0 HG23 ILE A 178 0.723 -13.232 2.535 1.00 0.00 H new ATOM 0 HD11 ILE A 178 1.175 -8.904 3.288 1.00 0.00 H new ATOM 0 HD12 ILE A 178 2.197 -9.190 1.859 1.00 0.00 H new ATOM 0 HD13 ILE A 178 0.558 -9.880 1.934 1.00 0.00 H new ATOM 1166 N MET A 179 4.443 -13.922 0.818 1.00 0.00 N ATOM 1167 CA MET A 179 4.745 -15.003 -0.118 1.00 0.00 C ATOM 1168 C MET A 179 5.668 -16.033 0.537 1.00 0.00 C ATOM 1169 O MET A 179 5.405 -17.237 0.490 1.00 0.00 O ATOM 1170 CB MET A 179 5.389 -14.442 -1.390 1.00 0.00 C ATOM 1171 CG MET A 179 4.528 -13.417 -2.112 1.00 0.00 C ATOM 1172 SD MET A 179 4.189 -13.875 -3.822 1.00 0.00 S ATOM 1173 CE MET A 179 5.803 -13.637 -4.558 1.00 0.00 C ATOM 0 H MET A 179 4.875 -13.028 0.584 1.00 0.00 H new ATOM 0 HA MET A 179 3.812 -15.497 -0.390 1.00 0.00 H new ATOM 0 HB2 MET A 179 6.343 -13.984 -1.131 1.00 0.00 H new ATOM 0 HB3 MET A 179 5.605 -15.266 -2.071 1.00 0.00 H new ATOM 0 HG2 MET A 179 3.585 -13.300 -1.578 1.00 0.00 H new ATOM 0 HG3 MET A 179 5.029 -12.449 -2.092 1.00 0.00 H new ATOM 0 HE1 MET A 179 5.758 -13.880 -5.620 1.00 0.00 H new ATOM 0 HE2 MET A 179 6.109 -12.598 -4.436 1.00 0.00 H new ATOM 0 HE3 MET A 179 6.526 -14.288 -4.067 1.00 0.00 H new ATOM 1183 N MET A 180 6.745 -15.543 1.160 1.00 0.00 N ATOM 1184 CA MET A 180 7.713 -16.403 1.842 1.00 0.00 C ATOM 1185 C MET A 180 7.020 -17.335 2.835 1.00 0.00 C ATOM 1186 O MET A 180 7.253 -18.541 2.822 1.00 0.00 O ATOM 1187 CB MET A 180 8.765 -15.549 2.566 1.00 0.00 C ATOM 1188 CG MET A 180 9.402 -16.234 3.769 1.00 0.00 C ATOM 1189 SD MET A 180 11.020 -15.559 4.182 1.00 0.00 S ATOM 1190 CE MET A 180 10.853 -15.341 5.951 1.00 0.00 C ATOM 0 H MET A 180 6.967 -14.549 1.205 1.00 0.00 H new ATOM 0 HA MET A 180 8.208 -17.016 1.089 1.00 0.00 H new ATOM 0 HB2 MET A 180 9.549 -15.280 1.858 1.00 0.00 H new ATOM 0 HB3 MET A 180 8.299 -14.620 2.895 1.00 0.00 H new ATOM 0 HG2 MET A 180 8.741 -16.134 4.630 1.00 0.00 H new ATOM 0 HG3 MET A 180 9.500 -17.300 3.564 1.00 0.00 H new ATOM 0 HE1 MET A 180 11.777 -14.929 6.356 1.00 0.00 H new ATOM 0 HE2 MET A 180 10.030 -14.657 6.157 1.00 0.00 H new ATOM 0 HE3 MET A 180 10.650 -16.304 6.419 1.00 0.00 H new ATOM 1200 N VAL A 181 6.170 -16.771 3.697 1.00 0.00 N ATOM 1201 CA VAL A 181 5.453 -17.569 4.692 1.00 0.00 C ATOM 1202 C VAL A 181 4.552 -18.609 4.020 1.00 0.00 C ATOM 1203 O VAL A 181 4.460 -19.747 4.482 1.00 0.00 O ATOM 1204 CB VAL A 181 4.618 -16.685 5.653 1.00 0.00 C ATOM 1205 CG1 VAL A 181 3.469 -16.002 4.928 1.00 0.00 C ATOM 1206 CG2 VAL A 181 4.097 -17.507 6.821 1.00 0.00 C ATOM 0 H VAL A 181 5.963 -15.773 3.726 1.00 0.00 H new ATOM 0 HA VAL A 181 6.208 -18.087 5.283 1.00 0.00 H new ATOM 0 HB VAL A 181 5.276 -15.907 6.039 1.00 0.00 H new ATOM 0 HG11 VAL A 181 2.906 -15.391 5.633 1.00 0.00 H new ATOM 0 HG12 VAL A 181 3.865 -15.368 4.134 1.00 0.00 H new ATOM 0 HG13 VAL A 181 2.812 -16.756 4.496 1.00 0.00 H new ATOM 0 HG21 VAL A 181 3.513 -16.868 7.484 1.00 0.00 H new ATOM 0 HG22 VAL A 181 3.466 -18.313 6.446 1.00 0.00 H new ATOM 0 HG23 VAL A 181 4.937 -17.930 7.372 1.00 0.00 H new ATOM 1216 N LEU A 182 3.900 -18.216 2.923 1.00 0.00 N ATOM 1217 CA LEU A 182 3.021 -19.124 2.186 1.00 0.00 C ATOM 1218 C LEU A 182 3.827 -20.206 1.457 1.00 0.00 C ATOM 1219 O LEU A 182 3.533 -21.394 1.579 1.00 0.00 O ATOM 1220 CB LEU A 182 2.170 -18.335 1.182 1.00 0.00 C ATOM 1221 CG LEU A 182 0.677 -18.262 1.508 1.00 0.00 C ATOM 1222 CD1 LEU A 182 0.085 -16.958 1.000 1.00 0.00 C ATOM 1223 CD2 LEU A 182 -0.059 -19.450 0.908 1.00 0.00 C ATOM 0 H LEU A 182 3.964 -17.278 2.527 1.00 0.00 H new ATOM 0 HA LEU A 182 2.365 -19.616 2.904 1.00 0.00 H new ATOM 0 HB2 LEU A 182 2.561 -17.320 1.117 1.00 0.00 H new ATOM 0 HB3 LEU A 182 2.289 -18.786 0.197 1.00 0.00 H new ATOM 0 HG LEU A 182 0.559 -18.296 2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 182 -0.978 -16.923 1.240 1.00 0.00 H new ATOM 0 HD12 LEU A 182 0.593 -16.119 1.475 1.00 0.00 H new ATOM 0 HD13 LEU A 182 0.215 -16.896 -0.080 1.00 0.00 H new ATOM 0 HD21 LEU A 182 -1.120 -19.381 1.150 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.067 -19.447 -0.175 1.00 0.00 H new ATOM 0 HD23 LEU A 182 0.347 -20.375 1.318 1.00 0.00 H new