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= 0.126 USER MOD Single : A 23 SER OG : rot 180:sc= -0.018 USER MOD Single : A 25 THR OG1 : rot 96:sc= 1.13 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= -0.0149 X(o=-0.015,f=0) 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 -0.428 -17.232 -7.911 1.00 0.00 N ATOM 238 CA LEU A 14 -1.234 -16.441 -8.844 1.00 0.00 C ATOM 239 C LEU A 14 -2.289 -15.602 -8.116 1.00 0.00 C ATOM 240 O LEU A 14 -2.405 -14.398 -8.353 1.00 0.00 O ATOM 241 CB LEU A 14 -1.910 -17.369 -9.864 1.00 0.00 C ATOM 242 CG LEU A 14 -2.360 -16.708 -11.174 1.00 0.00 C ATOM 243 CD1 LEU A 14 -3.660 -15.945 -10.973 1.00 0.00 C ATOM 244 CD2 LEU A 14 -1.280 -15.785 -11.716 1.00 0.00 C ATOM 0 HA LEU A 14 -0.566 -15.752 -9.361 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.219 -18.177 -10.105 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.780 -17.824 -9.391 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.533 -17.497 -11.906 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.961 -15.484 -11.914 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.438 -16.633 -10.641 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.515 -15.170 -10.220 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.623 -15.329 -12.645 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.068 -15.005 -10.985 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.373 -16.359 -11.907 1.00 0.00 H new ATOM 256 N THR A 15 -3.056 -16.244 -7.234 1.00 0.00 N ATOM 257 CA THR A 15 -4.110 -15.558 -6.481 1.00 0.00 C ATOM 258 C THR A 15 -3.542 -14.453 -5.597 1.00 0.00 C ATOM 259 O THR A 15 -4.028 -13.322 -5.621 1.00 0.00 O ATOM 260 CB THR A 15 -4.899 -16.555 -5.621 1.00 0.00 C ATOM 261 OG1 THR A 15 -4.543 -17.894 -5.938 1.00 0.00 O ATOM 262 CG2 THR A 15 -6.400 -16.422 -5.780 1.00 0.00 C ATOM 0 H THR A 15 -2.968 -17.238 -7.023 1.00 0.00 H new ATOM 0 HA THR A 15 -4.781 -15.102 -7.209 1.00 0.00 H new ATOM 0 HB THR A 15 -4.637 -16.317 -4.590 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.057 -18.511 -5.376 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.899 -17.155 -5.146 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.709 -15.418 -5.488 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.673 -16.597 -6.821 1.00 0.00 H new ATOM 270 N LEU A 16 -2.514 -14.782 -4.814 1.00 0.00 N ATOM 271 CA LEU A 16 -1.887 -13.807 -3.921 1.00 0.00 C ATOM 272 C LEU A 16 -1.383 -12.593 -4.695 1.00 0.00 C ATOM 273 O LEU A 16 -1.607 -11.454 -4.286 1.00 0.00 O ATOM 274 CB LEU A 16 -0.744 -14.455 -3.135 1.00 0.00 C ATOM 275 CG LEU A 16 -1.167 -15.122 -1.825 1.00 0.00 C ATOM 276 CD1 LEU A 16 -1.708 -14.088 -0.852 1.00 0.00 C ATOM 277 CD2 LEU A 16 -2.209 -16.197 -2.088 1.00 0.00 C ATOM 0 H LEU A 16 -2.099 -15.713 -4.780 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.644 -13.464 -3.216 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.263 -15.201 -3.768 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.004 -13.694 -2.914 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.290 -15.591 -1.379 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.004 -14.580 0.074 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.935 -13.349 -0.639 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.573 -13.592 -1.292 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.499 -16.661 -1.145 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.085 -15.748 -2.556 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.791 -16.954 -2.752 1.00 0.00 H new ATOM 289 N ILE A 17 -0.718 -12.840 -5.826 1.00 0.00 N ATOM 290 CA ILE A 17 -0.204 -11.758 -6.663 1.00 0.00 C ATOM 291 C ILE A 17 -1.346 -10.841 -7.107 1.00 0.00 C ATOM 292 O ILE A 17 -1.269 -9.621 -6.952 1.00 0.00 O ATOM 293 CB ILE A 17 0.548 -12.311 -7.901 1.00 0.00 C ATOM 294 CG1 ILE A 17 2.009 -12.598 -7.547 1.00 0.00 C ATOM 295 CG2 ILE A 17 0.475 -11.339 -9.074 1.00 0.00 C ATOM 296 CD1 ILE A 17 2.329 -14.072 -7.441 1.00 0.00 C ATOM 0 H ILE A 17 -0.524 -13.777 -6.181 1.00 0.00 H new ATOM 0 HA ILE A 17 0.504 -11.183 -6.067 1.00 0.00 H new ATOM 0 HB ILE A 17 0.062 -13.240 -8.201 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.652 -12.149 -8.304 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.246 -12.114 -6.599 1.00 0.00 H new ATOM 0 HG21 ILE A 17 1.012 -11.756 -9.926 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.568 -11.175 -9.347 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.929 -10.390 -8.789 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.382 -14.199 -7.188 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.712 -14.523 -6.664 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.124 -14.558 -8.395 1.00 0.00 H new ATOM 308 N PHE A 18 -2.412 -11.438 -7.642 1.00 0.00 N ATOM 309 CA PHE A 18 -3.576 -10.672 -8.089 1.00 0.00 C ATOM 310 C PHE A 18 -4.198 -9.905 -6.921 1.00 0.00 C ATOM 311 O PHE A 18 -4.465 -8.706 -7.024 1.00 0.00 O ATOM 312 CB PHE A 18 -4.618 -11.605 -8.721 1.00 0.00 C ATOM 313 CG PHE A 18 -4.401 -11.847 -10.189 1.00 0.00 C ATOM 314 CD1 PHE A 18 -3.280 -12.529 -10.636 1.00 0.00 C ATOM 315 CD2 PHE A 18 -5.321 -11.395 -11.121 1.00 0.00 C ATOM 316 CE1 PHE A 18 -3.081 -12.754 -11.984 1.00 0.00 C ATOM 317 CE2 PHE A 18 -5.127 -11.617 -12.471 1.00 0.00 C ATOM 318 CZ PHE A 18 -4.005 -12.297 -12.903 1.00 0.00 C ATOM 0 H PHE A 18 -2.493 -12.446 -7.776 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.245 -9.953 -8.839 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.601 -12.561 -8.198 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.611 -11.179 -8.575 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.554 -12.889 -9.922 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.200 -10.863 -10.789 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.203 -13.287 -12.319 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.852 -11.259 -13.187 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.851 -12.471 -13.958 1.00 0.00 H new ATOM 328 N LEU A 19 -4.416 -10.607 -5.808 1.00 0.00 N ATOM 329 CA LEU A 19 -4.998 -10.004 -4.607 1.00 0.00 C ATOM 330 C LEU A 19 -4.165 -8.814 -4.124 1.00 0.00 C ATOM 331 O LEU A 19 -4.694 -7.716 -3.927 1.00 0.00 O ATOM 332 CB LEU A 19 -5.114 -11.050 -3.489 1.00 0.00 C ATOM 333 CG LEU A 19 -6.522 -11.611 -3.264 1.00 0.00 C ATOM 334 CD1 LEU A 19 -6.771 -12.811 -4.161 1.00 0.00 C ATOM 335 CD2 LEU A 19 -6.713 -11.993 -1.805 1.00 0.00 C ATOM 0 H LEU A 19 -4.197 -11.599 -5.713 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.993 -9.641 -4.864 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.443 -11.878 -3.717 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.765 -10.603 -2.558 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.244 -10.836 -3.519 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.776 -13.194 -3.985 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.674 -12.512 -5.205 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.042 -13.590 -3.938 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.718 -12.390 -1.661 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.981 -12.751 -1.529 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.578 -11.112 -1.178 1.00 0.00 H new ATOM 347 N ILE A 20 -2.863 -9.035 -3.937 1.00 0.00 N ATOM 348 CA ILE A 20 -1.966 -7.976 -3.477 1.00 0.00 C ATOM 349 C ILE A 20 -1.854 -6.848 -4.507 1.00 0.00 C ATOM 350 O ILE A 20 -1.891 -5.672 -4.146 1.00 0.00 O ATOM 351 CB ILE A 20 -0.558 -8.522 -3.128 1.00 0.00 C ATOM 352 CG1 ILE A 20 0.128 -7.608 -2.112 1.00 0.00 C ATOM 353 CG2 ILE A 20 0.309 -8.670 -4.371 1.00 0.00 C ATOM 354 CD1 ILE A 20 -0.393 -7.772 -0.700 1.00 0.00 C ATOM 0 H ILE A 20 -2.408 -9.934 -4.096 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.406 -7.570 -2.566 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.685 -9.512 -2.690 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.199 -7.809 -2.121 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.005 -6.571 -2.421 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.289 -9.055 -4.088 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.166 -9.363 -5.066 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.426 -7.698 -4.851 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.139 -7.093 -0.034 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.458 -7.543 -0.676 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.236 -8.799 -0.371 1.00 0.00 H new ATOM 366 N LEU A 21 -1.735 -7.206 -5.788 1.00 0.00 N ATOM 367 CA LEU A 21 -1.634 -6.211 -6.858 1.00 0.00 C ATOM 368 C LEU A 21 -2.877 -5.322 -6.888 1.00 0.00 C ATOM 369 O LEU A 21 -2.770 -4.090 -6.934 1.00 0.00 O ATOM 370 CB LEU A 21 -1.441 -6.899 -8.213 1.00 0.00 C ATOM 371 CG LEU A 21 -1.181 -5.955 -9.390 1.00 0.00 C ATOM 372 CD1 LEU A 21 -0.077 -6.501 -10.280 1.00 0.00 C ATOM 373 CD2 LEU A 21 -2.454 -5.741 -10.195 1.00 0.00 C ATOM 0 H LEU A 21 -1.706 -8.174 -6.109 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.766 -5.583 -6.659 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.606 -7.595 -8.134 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.329 -7.491 -8.432 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.858 -4.993 -8.991 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.093 -5.816 -11.111 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.840 -6.603 -9.700 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.371 -7.476 -10.668 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.249 -5.067 -11.027 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.806 -6.698 -10.581 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.220 -5.304 -9.555 1.00 0.00 H new ATOM 385 N ALA A 22 -4.055 -5.947 -6.849 1.00 0.00 N ATOM 386 CA ALA A 22 -5.315 -5.208 -6.857 1.00 0.00 C ATOM 387 C ALA A 22 -5.446 -4.345 -5.601 1.00 0.00 C ATOM 388 O ALA A 22 -5.720 -3.145 -5.688 1.00 0.00 O ATOM 389 CB ALA A 22 -6.490 -6.170 -6.977 1.00 0.00 C ATOM 0 H ALA A 22 -4.161 -6.961 -6.812 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.321 -4.545 -7.722 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.423 -5.606 -6.982 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.403 -6.736 -7.904 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.486 -6.857 -6.131 1.00 0.00 H new ATOM 395 N SER A 23 -5.227 -4.961 -4.433 1.00 0.00 N ATOM 396 CA SER A 23 -5.304 -4.243 -3.159 1.00 0.00 C ATOM 397 C SER A 23 -4.340 -3.056 -3.150 1.00 0.00 C ATOM 398 O SER A 23 -4.739 -1.931 -2.850 1.00 0.00 O ATOM 399 CB SER A 23 -4.991 -5.181 -1.989 1.00 0.00 C ATOM 400 OG SER A 23 -4.903 -4.462 -0.767 1.00 0.00 O ATOM 0 H SER A 23 -4.996 -5.951 -4.346 1.00 0.00 H new ATOM 0 HA SER A 23 -6.321 -3.869 -3.044 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.767 -5.942 -1.912 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.052 -5.701 -2.177 1.00 0.00 H new ATOM 0 HG SER A 23 -4.704 -5.083 -0.036 1.00 0.00 H new ATOM 406 N VAL A 24 -3.078 -3.309 -3.511 1.00 0.00 N ATOM 407 CA VAL A 24 -2.070 -2.250 -3.568 1.00 0.00 C ATOM 408 C VAL A 24 -2.506 -1.154 -4.538 1.00 0.00 C ATOM 409 O VAL A 24 -2.390 0.031 -4.236 1.00 0.00 O ATOM 410 CB VAL A 24 -0.687 -2.803 -3.991 1.00 0.00 C ATOM 411 CG1 VAL A 24 0.218 -1.694 -4.514 1.00 0.00 C ATOM 412 CG2 VAL A 24 -0.022 -3.520 -2.826 1.00 0.00 C ATOM 0 H VAL A 24 -2.733 -4.234 -3.767 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.976 -1.831 -2.566 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.847 -3.516 -4.800 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.181 -2.116 -4.802 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.246 -1.224 -5.381 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.368 -0.948 -3.733 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.949 -3.902 -3.141 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.113 -2.823 -1.999 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.651 -4.349 -2.502 1.00 0.00 H new ATOM 422 N THR A 25 -3.029 -1.560 -5.695 1.00 0.00 N ATOM 423 CA THR A 25 -3.505 -0.607 -6.701 1.00 0.00 C ATOM 424 C THR A 25 -4.590 0.295 -6.109 1.00 0.00 C ATOM 425 O THR A 25 -4.516 1.523 -6.211 1.00 0.00 O ATOM 426 CB THR A 25 -4.047 -1.349 -7.929 1.00 0.00 C ATOM 427 OG1 THR A 25 -3.056 -2.196 -8.484 1.00 0.00 O ATOM 428 CG2 THR A 25 -4.517 -0.427 -9.033 1.00 0.00 C ATOM 0 H THR A 25 -3.134 -2.539 -5.960 1.00 0.00 H new ATOM 0 HA THR A 25 -2.665 0.014 -7.012 1.00 0.00 H new ATOM 0 HB THR A 25 -4.900 -1.918 -7.560 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.172 -3.105 -8.138 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.887 -1.020 -9.869 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.317 0.211 -8.658 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.685 0.193 -9.368 1.00 0.00 H new ATOM 436 N TRP A 26 -5.588 -0.325 -5.474 1.00 0.00 N ATOM 437 CA TRP A 26 -6.681 0.417 -4.846 1.00 0.00 C ATOM 438 C TRP A 26 -6.154 1.308 -3.719 1.00 0.00 C ATOM 439 O TRP A 26 -6.462 2.502 -3.666 1.00 0.00 O ATOM 440 CB TRP A 26 -7.744 -0.549 -4.309 1.00 0.00 C ATOM 441 CG TRP A 26 -9.115 -0.288 -4.857 1.00 0.00 C ATOM 442 CD1 TRP A 26 -9.526 -0.444 -6.151 1.00 0.00 C ATOM 443 CD2 TRP A 26 -10.257 0.178 -4.128 1.00 0.00 C ATOM 444 NE1 TRP A 26 -10.853 -0.103 -6.270 1.00 0.00 N ATOM 445 CE2 TRP A 26 -11.323 0.280 -5.042 1.00 0.00 C ATOM 446 CE3 TRP A 26 -10.483 0.516 -2.790 1.00 0.00 C ATOM 447 CZ2 TRP A 26 -12.593 0.707 -4.660 1.00 0.00 C ATOM 448 CZ3 TRP A 26 -11.742 0.941 -2.413 1.00 0.00 C ATOM 449 CH2 TRP A 26 -12.785 1.032 -3.345 1.00 0.00 C ATOM 0 H TRP A 26 -5.661 -1.338 -5.382 1.00 0.00 H new ATOM 0 HA TRP A 26 -7.139 1.055 -5.602 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -7.452 -1.571 -4.552 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -7.775 -0.476 -3.222 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -8.900 -0.785 -6.962 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -11.398 -0.131 -7.132 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -9.687 0.446 -2.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -13.398 0.779 -5.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -11.926 1.208 -1.383 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -13.759 1.365 -3.019 1.00 0.00 H new ATOM 460 N LEU A 27 -5.340 0.727 -2.833 1.00 0.00 N ATOM 461 CA LEU A 27 -4.751 1.475 -1.721 1.00 0.00 C ATOM 462 C LEU A 27 -3.974 2.680 -2.252 1.00 0.00 C ATOM 463 O LEU A 27 -4.183 3.811 -1.804 1.00 0.00 O ATOM 464 CB LEU A 27 -3.833 0.568 -0.892 1.00 0.00 C ATOM 465 CG LEU A 27 -4.460 0.007 0.386 1.00 0.00 C ATOM 466 CD1 LEU A 27 -5.319 -1.207 0.071 1.00 0.00 C ATOM 467 CD2 LEU A 27 -3.382 -0.356 1.394 1.00 0.00 C ATOM 0 H LEU A 27 -5.075 -0.257 -2.865 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.553 1.833 -1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.510 -0.265 -1.516 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.938 1.130 -0.623 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.096 0.777 0.822 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.756 -1.592 0.992 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.115 -0.921 -0.617 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.703 -1.980 -0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -3.847 -0.753 2.296 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.721 -1.109 0.965 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.804 0.533 1.645 1.00 0.00 H new ATOM 479 N LEU A 28 -3.102 2.430 -3.232 1.00 0.00 N ATOM 480 CA LEU A 28 -2.316 3.488 -3.858 1.00 0.00 C ATOM 481 C LEU A 28 -3.248 4.556 -4.427 1.00 0.00 C ATOM 482 O LEU A 28 -3.077 5.746 -4.159 1.00 0.00 O ATOM 483 CB LEU A 28 -1.425 2.908 -4.962 1.00 0.00 C ATOM 484 CG LEU A 28 -0.209 3.758 -5.334 1.00 0.00 C ATOM 485 CD1 LEU A 28 0.995 2.874 -5.617 1.00 0.00 C ATOM 486 CD2 LEU A 28 -0.521 4.628 -6.538 1.00 0.00 C ATOM 0 H LEU A 28 -2.924 1.499 -3.608 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.673 3.946 -3.106 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.077 1.924 -4.646 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.031 2.760 -5.856 1.00 0.00 H new ATOM 0 HG LEU A 28 0.030 4.405 -4.490 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.850 3.497 -5.880 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.232 2.288 -4.729 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.767 2.203 -6.445 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.354 5.227 -6.791 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.785 3.995 -7.386 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.357 5.287 -6.304 1.00 0.00 H new ATOM 498 N SER A 29 -4.258 4.113 -5.187 1.00 0.00 N ATOM 499 CA SER A 29 -5.247 5.027 -5.764 1.00 0.00 C ATOM 500 C SER A 29 -5.858 5.890 -4.662 1.00 0.00 C ATOM 501 O SER A 29 -5.916 7.117 -4.778 1.00 0.00 O ATOM 502 CB SER A 29 -6.348 4.244 -6.489 1.00 0.00 C ATOM 503 OG SER A 29 -7.016 5.058 -7.441 1.00 0.00 O ATOM 0 H SER A 29 -4.410 3.130 -5.415 1.00 0.00 H new ATOM 0 HA SER A 29 -4.747 5.669 -6.489 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.913 3.378 -6.988 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.067 3.865 -5.762 1.00 0.00 H new ATOM 0 HG SER A 29 -7.712 4.533 -7.890 1.00 0.00 H new ATOM 509 N SER A 30 -6.283 5.239 -3.575 1.00 0.00 N ATOM 510 CA SER A 30 -6.856 5.948 -2.431 1.00 0.00 C ATOM 511 C SER A 30 -5.842 6.951 -1.881 1.00 0.00 C ATOM 512 O SER A 30 -6.177 8.104 -1.613 1.00 0.00 O ATOM 513 CB SER A 30 -7.268 4.958 -1.336 1.00 0.00 C ATOM 514 OG SER A 30 -8.500 5.334 -0.744 1.00 0.00 O ATOM 0 H SER A 30 -6.241 4.226 -3.465 1.00 0.00 H new ATOM 0 HA SER A 30 -7.745 6.485 -2.761 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.355 3.958 -1.760 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.492 4.913 -0.571 1.00 0.00 H new ATOM 0 HG SER A 30 -8.741 4.685 -0.050 1.00 0.00 H new ATOM 520 N PHE A 31 -4.593 6.500 -1.739 1.00 0.00 N ATOM 521 CA PHE A 31 -3.506 7.349 -1.246 1.00 0.00 C ATOM 522 C PHE A 31 -3.344 8.591 -2.128 1.00 0.00 C ATOM 523 O PHE A 31 -3.300 9.713 -1.627 1.00 0.00 O ATOM 524 CB PHE A 31 -2.196 6.554 -1.213 1.00 0.00 C ATOM 525 CG PHE A 31 -1.169 7.105 -0.265 1.00 0.00 C ATOM 526 CD1 PHE A 31 -0.463 8.257 -0.575 1.00 0.00 C ATOM 527 CD2 PHE A 31 -0.906 6.468 0.937 1.00 0.00 C ATOM 528 CE1 PHE A 31 0.485 8.762 0.294 1.00 0.00 C ATOM 529 CE2 PHE A 31 0.041 6.968 1.810 1.00 0.00 C ATOM 530 CZ PHE A 31 0.737 8.118 1.489 1.00 0.00 C ATOM 0 H PHE A 31 -4.309 5.546 -1.960 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.754 7.675 -0.236 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -2.416 5.523 -0.935 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -1.772 6.530 -2.217 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.656 8.766 -1.508 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -1.448 5.570 1.195 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.028 9.660 0.039 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.237 6.460 2.743 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.476 8.512 2.171 1.00 0.00 H new ATOM 540 N VAL A 32 -3.266 8.377 -3.445 1.00 0.00 N ATOM 541 CA VAL A 32 -3.119 9.478 -4.402 1.00 0.00 C ATOM 542 C VAL A 32 -4.301 10.444 -4.304 1.00 0.00 C ATOM 543 O VAL A 32 -4.122 11.663 -4.321 1.00 0.00 O ATOM 544 CB VAL A 32 -3.003 8.964 -5.856 1.00 0.00 C ATOM 545 CG1 VAL A 32 -2.800 10.124 -6.821 1.00 0.00 C ATOM 546 CG2 VAL A 32 -1.867 7.961 -5.986 1.00 0.00 C ATOM 0 H VAL A 32 -3.302 7.452 -3.873 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.197 10.000 -4.144 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.935 8.461 -6.112 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.721 9.741 -7.838 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.648 10.805 -6.755 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.885 10.657 -6.562 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.805 7.613 -7.017 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.927 8.437 -5.706 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.054 7.112 -5.328 1.00 0.00 H new ATOM 556 N ALA A 33 -5.508 9.887 -4.193 1.00 0.00 N ATOM 557 CA ALA A 33 -6.724 10.691 -4.077 1.00 0.00 C ATOM 558 C ALA A 33 -6.756 11.456 -2.750 1.00 0.00 C ATOM 559 O ALA A 33 -7.188 12.609 -2.697 1.00 0.00 O ATOM 560 CB ALA A 33 -7.954 9.804 -4.214 1.00 0.00 C ATOM 0 H ALA A 33 -5.669 8.880 -4.181 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.727 11.424 -4.884 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.854 10.413 -4.126 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.942 9.313 -5.187 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.948 9.050 -3.427 1.00 0.00 H new ATOM 566 N TRP A 34 -6.308 10.793 -1.681 1.00 0.00 N ATOM 567 CA TRP A 34 -6.286 11.385 -0.340 1.00 0.00 C ATOM 568 C TRP A 34 -5.521 12.714 -0.300 1.00 0.00 C ATOM 569 O TRP A 34 -4.763 13.046 -1.215 1.00 0.00 O ATOM 570 CB TRP A 34 -5.665 10.402 0.656 1.00 0.00 C ATOM 571 CG TRP A 34 -6.673 9.756 1.552 1.00 0.00 C ATOM 572 CD1 TRP A 34 -7.515 8.732 1.230 1.00 0.00 C ATOM 573 CD2 TRP A 34 -6.950 10.094 2.915 1.00 0.00 C ATOM 574 NE1 TRP A 34 -8.301 8.411 2.311 1.00 0.00 N ATOM 575 CE2 TRP A 34 -7.971 9.232 3.358 1.00 0.00 C ATOM 576 CE3 TRP A 34 -6.433 11.040 3.807 1.00 0.00 C ATOM 577 CZ2 TRP A 34 -8.485 9.288 4.649 1.00 0.00 C ATOM 578 CZ3 TRP A 34 -6.946 11.094 5.090 1.00 0.00 C ATOM 579 CH2 TRP A 34 -7.962 10.223 5.500 1.00 0.00 C ATOM 0 H TRP A 34 -5.953 9.838 -1.719 1.00 0.00 H new ATOM 0 HA TRP A 34 -7.319 11.594 -0.063 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -5.128 9.629 0.107 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.930 10.928 1.266 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.558 8.245 0.267 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -9.013 7.681 2.331 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.648 11.715 3.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -9.269 8.617 4.968 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.556 11.821 5.787 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -8.341 10.290 6.509 1.00 0.00 H new ATOM 850 N ILE A 160 6.756 13.487 -6.634 1.00 0.00 N ATOM 851 CA ILE A 160 5.942 12.280 -6.793 1.00 0.00 C ATOM 852 C ILE A 160 6.793 11.017 -6.643 1.00 0.00 C ATOM 853 O ILE A 160 6.359 10.041 -6.034 1.00 0.00 O ATOM 854 CB ILE A 160 5.208 12.258 -8.156 1.00 0.00 C ATOM 855 CG1 ILE A 160 4.234 11.079 -8.220 1.00 0.00 C ATOM 856 CG2 ILE A 160 6.200 12.190 -9.311 1.00 0.00 C ATOM 857 CD1 ILE A 160 2.787 11.496 -8.378 1.00 0.00 C ATOM 0 HA ILE A 160 5.193 12.298 -6.002 1.00 0.00 H new ATOM 0 HB ILE A 160 4.642 13.185 -8.249 1.00 0.00 H new ATOM 0 HG12 ILE A 160 4.511 10.435 -9.054 1.00 0.00 H new ATOM 0 HG13 ILE A 160 4.335 10.485 -7.312 1.00 0.00 H new ATOM 0 HG21 ILE A 160 5.657 12.176 -10.256 1.00 0.00 H new ATOM 0 HG22 ILE A 160 6.854 13.062 -9.281 1.00 0.00 H new ATOM 0 HG23 ILE A 160 6.799 11.284 -9.223 1.00 0.00 H new ATOM 0 HD11 ILE A 160 2.155 10.609 -8.416 1.00 0.00 H new ATOM 0 HD12 ILE A 160 2.492 12.116 -7.531 1.00 0.00 H new ATOM 0 HD13 ILE A 160 2.671 12.064 -9.301 1.00 0.00 H new ATOM 869 N VAL A 161 8.011 11.049 -7.193 1.00 0.00 N ATOM 870 CA VAL A 161 8.921 9.908 -7.104 1.00 0.00 C ATOM 871 C VAL A 161 9.157 9.520 -5.644 1.00 0.00 C ATOM 872 O VAL A 161 9.001 8.358 -5.276 1.00 0.00 O ATOM 873 CB VAL A 161 10.279 10.203 -7.783 1.00 0.00 C ATOM 874 CG1 VAL A 161 11.214 9.009 -7.661 1.00 0.00 C ATOM 875 CG2 VAL A 161 10.081 10.573 -9.246 1.00 0.00 C ATOM 0 H VAL A 161 8.386 11.850 -7.702 1.00 0.00 H new ATOM 0 HA VAL A 161 8.447 9.079 -7.630 1.00 0.00 H new ATOM 0 HB VAL A 161 10.735 11.051 -7.271 1.00 0.00 H new ATOM 0 HG11 VAL A 161 12.163 9.239 -8.146 1.00 0.00 H new ATOM 0 HG12 VAL A 161 11.388 8.789 -6.608 1.00 0.00 H new ATOM 0 HG13 VAL A 161 10.762 8.142 -8.142 1.00 0.00 H new ATOM 0 HG21 VAL A 161 11.049 10.776 -9.704 1.00 0.00 H new ATOM 0 HG22 VAL A 161 9.599 9.747 -9.768 1.00 0.00 H new ATOM 0 HG23 VAL A 161 9.453 11.461 -9.315 1.00 0.00 H new ATOM 885 N ALA A 162 9.506 10.505 -4.813 1.00 0.00 N ATOM 886 CA ALA A 162 9.738 10.263 -3.388 1.00 0.00 C ATOM 887 C ALA A 162 8.429 9.902 -2.682 1.00 0.00 C ATOM 888 O ALA A 162 8.352 8.891 -1.973 1.00 0.00 O ATOM 889 CB ALA A 162 10.381 11.484 -2.743 1.00 0.00 C ATOM 0 H ALA A 162 9.634 11.475 -5.102 1.00 0.00 H new ATOM 0 HA ALA A 162 10.421 9.419 -3.286 1.00 0.00 H new ATOM 0 HB1 ALA A 162 10.548 11.290 -1.683 1.00 0.00 H new ATOM 0 HB2 ALA A 162 11.334 11.692 -3.228 1.00 0.00 H new ATOM 0 HB3 ALA A 162 9.721 12.344 -2.855 1.00 0.00 H new ATOM 895 N GLY A 163 7.395 10.727 -2.900 1.00 0.00 N ATOM 896 CA GLY A 163 6.093 10.472 -2.298 1.00 0.00 C ATOM 897 C GLY A 163 5.615 9.058 -2.563 1.00 0.00 C ATOM 898 O GLY A 163 5.222 8.350 -1.640 1.00 0.00 O ATOM 0 H GLY A 163 7.440 11.564 -3.482 1.00 0.00 H new ATOM 0 HA2 GLY A 163 6.151 10.640 -1.223 1.00 0.00 H new ATOM 0 HA3 GLY A 163 5.365 11.181 -2.693 1.00 0.00 H new ATOM 902 N GLN A 164 5.675 8.645 -3.829 1.00 0.00 N ATOM 903 CA GLN A 164 5.270 7.298 -4.225 1.00 0.00 C ATOM 904 C GLN A 164 6.267 6.257 -3.712 1.00 0.00 C ATOM 905 O GLN A 164 5.873 5.171 -3.288 1.00 0.00 O ATOM 906 CB GLN A 164 5.126 7.194 -5.746 1.00 0.00 C ATOM 907 CG GLN A 164 3.945 6.330 -6.174 1.00 0.00 C ATOM 908 CD GLN A 164 4.173 5.619 -7.493 1.00 0.00 C ATOM 909 OE1 GLN A 164 3.509 5.909 -8.485 1.00 0.00 O ATOM 910 NE2 GLN A 164 5.104 4.676 -7.511 1.00 0.00 N ATOM 0 H GLN A 164 6.002 9.227 -4.600 1.00 0.00 H new ATOM 0 HA GLN A 164 4.298 7.096 -3.775 1.00 0.00 H new ATOM 0 HB2 GLN A 164 5.008 8.194 -6.164 1.00 0.00 H new ATOM 0 HB3 GLN A 164 6.043 6.780 -6.165 1.00 0.00 H new ATOM 0 HG2 GLN A 164 3.745 5.590 -5.399 1.00 0.00 H new ATOM 0 HG3 GLN A 164 3.056 6.955 -6.255 1.00 0.00 H new ATOM 0 HE21 GLN A 164 5.633 4.466 -6.665 1.00 0.00 H new ATOM 0 HE22 GLN A 164 5.291 4.160 -8.371 1.00 0.00 H new ATOM 919 N LEU A 165 7.561 6.589 -3.753 1.00 0.00 N ATOM 920 CA LEU A 165 8.602 5.671 -3.278 1.00 0.00 C ATOM 921 C LEU A 165 8.290 5.180 -1.861 1.00 0.00 C ATOM 922 O LEU A 165 8.397 3.985 -1.576 1.00 0.00 O ATOM 923 CB LEU A 165 9.976 6.354 -3.297 1.00 0.00 C ATOM 924 CG LEU A 165 11.060 5.612 -4.082 1.00 0.00 C ATOM 925 CD1 LEU A 165 11.356 6.326 -5.391 1.00 0.00 C ATOM 926 CD2 LEU A 165 12.326 5.485 -3.251 1.00 0.00 C ATOM 0 H LEU A 165 7.911 7.479 -4.107 1.00 0.00 H new ATOM 0 HA LEU A 165 8.622 4.814 -3.951 1.00 0.00 H new ATOM 0 HB2 LEU A 165 9.862 7.352 -3.720 1.00 0.00 H new ATOM 0 HB3 LEU A 165 10.316 6.480 -2.269 1.00 0.00 H new ATOM 0 HG LEU A 165 10.693 4.611 -4.310 1.00 0.00 H new ATOM 0 HD11 LEU A 165 12.129 5.783 -5.935 1.00 0.00 H new ATOM 0 HD12 LEU A 165 10.450 6.369 -5.995 1.00 0.00 H new ATOM 0 HD13 LEU A 165 11.702 7.339 -5.183 1.00 0.00 H new ATOM 0 HD21 LEU A 165 13.086 4.955 -3.825 1.00 0.00 H new ATOM 0 HD22 LEU A 165 12.693 6.478 -2.993 1.00 0.00 H new ATOM 0 HD23 LEU A 165 12.108 4.931 -2.338 1.00 0.00 H new ATOM 938 N ILE A 166 7.904 6.110 -0.980 1.00 0.00 N ATOM 939 CA ILE A 166 7.576 5.779 0.413 1.00 0.00 C ATOM 940 C ILE A 166 6.694 4.521 0.517 1.00 0.00 C ATOM 941 O ILE A 166 7.139 3.494 1.043 1.00 0.00 O ATOM 942 CB ILE A 166 6.892 6.970 1.133 1.00 0.00 C ATOM 943 CG1 ILE A 166 7.890 8.117 1.329 1.00 0.00 C ATOM 944 CG2 ILE A 166 6.314 6.538 2.473 1.00 0.00 C ATOM 945 CD1 ILE A 166 9.079 7.753 2.193 1.00 0.00 C ATOM 0 H ILE A 166 7.811 7.100 -1.207 1.00 0.00 H new ATOM 0 HA ILE A 166 8.522 5.568 0.911 1.00 0.00 H new ATOM 0 HB ILE A 166 6.072 7.320 0.506 1.00 0.00 H new ATOM 0 HG12 ILE A 166 8.249 8.444 0.353 1.00 0.00 H new ATOM 0 HG13 ILE A 166 7.372 8.964 1.779 1.00 0.00 H new ATOM 0 HG21 ILE A 166 5.840 7.392 2.957 1.00 0.00 H new ATOM 0 HG22 ILE A 166 5.574 5.754 2.314 1.00 0.00 H new ATOM 0 HG23 ILE A 166 7.114 6.158 3.109 1.00 0.00 H new ATOM 0 HD11 ILE A 166 9.739 8.615 2.285 1.00 0.00 H new ATOM 0 HD12 ILE A 166 8.732 7.454 3.182 1.00 0.00 H new ATOM 0 HD13 ILE A 166 9.623 6.927 1.735 1.00 0.00 H new ATOM 957 N PRO A 167 5.433 4.566 0.019 1.00 0.00 N ATOM 958 CA PRO A 167 4.529 3.408 0.070 1.00 0.00 C ATOM 959 C PRO A 167 5.115 2.179 -0.633 1.00 0.00 C ATOM 960 O PRO A 167 4.870 1.046 -0.220 1.00 0.00 O ATOM 961 CB PRO A 167 3.257 3.890 -0.640 1.00 0.00 C ATOM 962 CG PRO A 167 3.663 5.109 -1.398 1.00 0.00 C ATOM 963 CD PRO A 167 4.797 5.724 -0.628 1.00 0.00 C ATOM 0 HA PRO A 167 4.348 3.086 1.096 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.866 3.123 -1.309 1.00 0.00 H new ATOM 0 HB3 PRO A 167 2.469 4.118 0.078 1.00 0.00 H new ATOM 0 HG2 PRO A 167 3.974 4.852 -2.410 1.00 0.00 H new ATOM 0 HG3 PRO A 167 2.830 5.807 -1.488 1.00 0.00 H new ATOM 0 HD2 PRO A 167 5.491 6.250 -1.284 1.00 0.00 H new ATOM 0 HD3 PRO A 167 4.440 6.448 0.104 1.00 0.00 H new ATOM 971 N TRP A 168 5.911 2.406 -1.680 1.00 0.00 N ATOM 972 CA TRP A 168 6.540 1.303 -2.406 1.00 0.00 C ATOM 973 C TRP A 168 7.521 0.560 -1.495 1.00 0.00 C ATOM 974 O TRP A 168 7.521 -0.676 -1.436 1.00 0.00 O ATOM 975 CB TRP A 168 7.262 1.822 -3.653 1.00 0.00 C ATOM 976 CG TRP A 168 7.161 0.891 -4.822 1.00 0.00 C ATOM 977 CD1 TRP A 168 8.052 -0.083 -5.173 1.00 0.00 C ATOM 978 CD2 TRP A 168 6.111 0.845 -5.794 1.00 0.00 C ATOM 979 NE1 TRP A 168 7.620 -0.732 -6.305 1.00 0.00 N ATOM 980 CE2 TRP A 168 6.431 -0.179 -6.705 1.00 0.00 C ATOM 981 CE3 TRP A 168 4.930 1.570 -5.984 1.00 0.00 C ATOM 982 CZ2 TRP A 168 5.613 -0.496 -7.787 1.00 0.00 C ATOM 983 CZ3 TRP A 168 4.119 1.255 -7.057 1.00 0.00 C ATOM 984 CH2 TRP A 168 4.464 0.230 -7.947 1.00 0.00 C ATOM 0 H TRP A 168 6.133 3.334 -2.041 1.00 0.00 H new ATOM 0 HA TRP A 168 5.761 0.609 -2.722 1.00 0.00 H new ATOM 0 HB2 TRP A 168 6.845 2.790 -3.930 1.00 0.00 H new ATOM 0 HB3 TRP A 168 8.313 1.984 -3.415 1.00 0.00 H new ATOM 0 HD1 TRP A 168 8.963 -0.310 -4.639 1.00 0.00 H new ATOM 0 HE1 TRP A 168 8.105 -1.499 -6.771 1.00 0.00 H new ATOM 0 HE3 TRP A 168 4.657 2.363 -5.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 168 5.876 -1.286 -8.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 168 3.204 1.808 -7.212 1.00 0.00 H new ATOM 0 HH2 TRP A 168 3.810 0.008 -8.777 1.00 0.00 H new ATOM 995 N LEU A 169 8.340 1.327 -0.769 1.00 0.00 N ATOM 996 CA LEU A 169 9.316 0.756 0.159 1.00 0.00 C ATOM 997 C LEU A 169 8.636 -0.184 1.155 1.00 0.00 C ATOM 998 O LEU A 169 9.112 -1.294 1.388 1.00 0.00 O ATOM 999 CB LEU A 169 10.057 1.869 0.907 1.00 0.00 C ATOM 1000 CG LEU A 169 11.434 2.218 0.340 1.00 0.00 C ATOM 1001 CD1 LEU A 169 11.823 3.635 0.724 1.00 0.00 C ATOM 1002 CD2 LEU A 169 12.476 1.228 0.830 1.00 0.00 C ATOM 0 H LEU A 169 8.345 2.346 -0.808 1.00 0.00 H new ATOM 0 HA LEU A 169 10.037 0.180 -0.421 1.00 0.00 H new ATOM 0 HB2 LEU A 169 9.439 2.767 0.899 1.00 0.00 H new ATOM 0 HB3 LEU A 169 10.174 1.571 1.949 1.00 0.00 H new ATOM 0 HG LEU A 169 11.386 2.157 -0.747 1.00 0.00 H new ATOM 0 HD11 LEU A 169 12.805 3.867 0.312 1.00 0.00 H new ATOM 0 HD12 LEU A 169 11.088 4.335 0.326 1.00 0.00 H new ATOM 0 HD13 LEU A 169 11.855 3.722 1.810 1.00 0.00 H new ATOM 0 HD21 LEU A 169 13.450 1.491 0.417 1.00 0.00 H new ATOM 0 HD22 LEU A 169 12.523 1.258 1.919 1.00 0.00 H new ATOM 0 HD23 LEU A 169 12.204 0.223 0.506 1.00 0.00 H new ATOM 1014 N VAL A 170 7.512 0.259 1.727 1.00 0.00 N ATOM 1015 CA VAL A 170 6.767 -0.568 2.684 1.00 0.00 C ATOM 1016 C VAL A 170 6.025 -1.706 1.974 1.00 0.00 C ATOM 1017 O VAL A 170 5.801 -2.766 2.556 1.00 0.00 O ATOM 1018 CB VAL A 170 5.762 0.257 3.523 1.00 0.00 C ATOM 1019 CG1 VAL A 170 6.497 1.151 4.508 1.00 0.00 C ATOM 1020 CG2 VAL A 170 4.845 1.083 2.635 1.00 0.00 C ATOM 0 H VAL A 170 7.101 1.175 1.547 1.00 0.00 H new ATOM 0 HA VAL A 170 7.509 -0.988 3.363 1.00 0.00 H new ATOM 0 HB VAL A 170 5.142 -0.443 4.083 1.00 0.00 H new ATOM 0 HG11 VAL A 170 5.774 1.724 5.089 1.00 0.00 H new ATOM 0 HG12 VAL A 170 7.097 0.537 5.179 1.00 0.00 H new ATOM 0 HG13 VAL A 170 7.148 1.835 3.963 1.00 0.00 H new ATOM 0 HG21 VAL A 170 4.152 1.650 3.256 1.00 0.00 H new ATOM 0 HG22 VAL A 170 5.442 1.771 2.036 1.00 0.00 H new ATOM 0 HG23 VAL A 170 4.283 0.421 1.976 1.00 0.00 H new ATOM 1030 N ALA A 171 5.655 -1.487 0.710 1.00 0.00 N ATOM 1031 CA ALA A 171 4.954 -2.504 -0.074 1.00 0.00 C ATOM 1032 C ALA A 171 5.826 -3.751 -0.265 1.00 0.00 C ATOM 1033 O ALA A 171 5.363 -4.876 -0.055 1.00 0.00 O ATOM 1034 CB ALA A 171 4.535 -1.931 -1.424 1.00 0.00 C ATOM 0 H ALA A 171 5.829 -0.616 0.209 1.00 0.00 H new ATOM 0 HA ALA A 171 4.060 -2.802 0.474 1.00 0.00 H new ATOM 0 HB1 ALA A 171 4.014 -2.697 -1.999 1.00 0.00 H new ATOM 0 HB2 ALA A 171 3.871 -1.080 -1.268 1.00 0.00 H new ATOM 0 HB3 ALA A 171 5.420 -1.605 -1.971 1.00 0.00 H new ATOM 1040 N LEU A 172 7.089 -3.539 -0.657 1.00 0.00 N ATOM 1041 CA LEU A 172 8.035 -4.644 -0.872 1.00 0.00 C ATOM 1042 C LEU A 172 7.919 -5.711 0.227 1.00 0.00 C ATOM 1043 O LEU A 172 7.584 -6.865 -0.059 1.00 0.00 O ATOM 1044 CB LEU A 172 9.473 -4.115 -0.948 1.00 0.00 C ATOM 1045 CG LEU A 172 10.135 -4.223 -2.324 1.00 0.00 C ATOM 1046 CD1 LEU A 172 11.477 -3.510 -2.327 1.00 0.00 C ATOM 1047 CD2 LEU A 172 10.311 -5.682 -2.718 1.00 0.00 C ATOM 0 H LEU A 172 7.480 -2.613 -0.832 1.00 0.00 H new ATOM 0 HA LEU A 172 7.779 -5.114 -1.822 1.00 0.00 H new ATOM 0 HB2 LEU A 172 9.475 -3.069 -0.643 1.00 0.00 H new ATOM 0 HB3 LEU A 172 10.082 -4.659 -0.226 1.00 0.00 H new ATOM 0 HG LEU A 172 9.486 -3.742 -3.056 1.00 0.00 H new ATOM 0 HD11 LEU A 172 11.933 -3.597 -3.313 1.00 0.00 H new ATOM 0 HD12 LEU A 172 11.330 -2.457 -2.087 1.00 0.00 H new ATOM 0 HD13 LEU A 172 12.132 -3.964 -1.583 1.00 0.00 H new ATOM 0 HD21 LEU A 172 10.783 -5.740 -3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 172 10.940 -6.184 -1.983 1.00 0.00 H new ATOM 0 HD23 LEU A 172 9.337 -6.169 -2.755 1.00 0.00 H new ATOM 1059 N PRO A 173 8.187 -5.348 1.504 1.00 0.00 N ATOM 1060 CA PRO A 173 8.095 -6.294 2.622 1.00 0.00 C ATOM 1061 C PRO A 173 6.693 -6.891 2.754 1.00 0.00 C ATOM 1062 O PRO A 173 6.552 -8.087 3.009 1.00 0.00 O ATOM 1063 CB PRO A 173 8.458 -5.457 3.857 1.00 0.00 C ATOM 1064 CG PRO A 173 8.314 -4.037 3.432 1.00 0.00 C ATOM 1065 CD PRO A 173 8.588 -4.005 1.954 1.00 0.00 C ATOM 0 HA PRO A 173 8.756 -7.150 2.484 1.00 0.00 H new ATOM 0 HB2 PRO A 173 7.798 -5.685 4.694 1.00 0.00 H new ATOM 0 HB3 PRO A 173 9.475 -5.666 4.188 1.00 0.00 H new ATOM 0 HG2 PRO A 173 7.312 -3.667 3.649 1.00 0.00 H new ATOM 0 HG3 PRO A 173 9.014 -3.398 3.970 1.00 0.00 H new ATOM 0 HD2 PRO A 173 8.012 -3.225 1.455 1.00 0.00 H new ATOM 0 HD3 PRO A 173 9.639 -3.808 1.744 1.00 0.00 H new ATOM 1073 N ILE A 174 5.657 -6.065 2.552 1.00 0.00 N ATOM 1074 CA ILE A 174 4.273 -6.544 2.621 1.00 0.00 C ATOM 1075 C ILE A 174 4.109 -7.781 1.739 1.00 0.00 C ATOM 1076 O ILE A 174 3.606 -8.816 2.184 1.00 0.00 O ATOM 1077 CB ILE A 174 3.258 -5.459 2.184 1.00 0.00 C ATOM 1078 CG1 ILE A 174 3.244 -4.304 3.186 1.00 0.00 C ATOM 1079 CG2 ILE A 174 1.863 -6.053 2.049 1.00 0.00 C ATOM 1080 CD1 ILE A 174 2.570 -3.052 2.663 1.00 0.00 C ATOM 0 H ILE A 174 5.751 -5.071 2.342 1.00 0.00 H new ATOM 0 HA ILE A 174 4.065 -6.794 3.661 1.00 0.00 H new ATOM 0 HB ILE A 174 3.567 -5.075 1.212 1.00 0.00 H new ATOM 0 HG12 ILE A 174 2.735 -4.628 4.093 1.00 0.00 H new ATOM 0 HG13 ILE A 174 4.270 -4.064 3.465 1.00 0.00 H new ATOM 0 HG21 ILE A 174 1.164 -5.275 1.741 1.00 0.00 H new ATOM 0 HG22 ILE A 174 1.876 -6.846 1.301 1.00 0.00 H new ATOM 0 HG23 ILE A 174 1.548 -6.464 3.008 1.00 0.00 H new ATOM 0 HD11 ILE A 174 2.599 -2.277 3.429 1.00 0.00 H new ATOM 0 HD12 ILE A 174 3.093 -2.702 1.773 1.00 0.00 H new ATOM 0 HD13 ILE A 174 1.533 -3.275 2.411 1.00 0.00 H new ATOM 1092 N MET A 175 4.572 -7.667 0.490 1.00 0.00 N ATOM 1093 CA MET A 175 4.514 -8.775 -0.461 1.00 0.00 C ATOM 1094 C MET A 175 5.254 -9.987 0.100 1.00 0.00 C ATOM 1095 O MET A 175 4.741 -11.106 0.064 1.00 0.00 O ATOM 1096 CB MET A 175 5.121 -8.360 -1.806 1.00 0.00 C ATOM 1097 CG MET A 175 4.292 -8.788 -3.008 1.00 0.00 C ATOM 1098 SD MET A 175 5.305 -9.417 -4.361 1.00 0.00 S ATOM 1099 CE MET A 175 5.021 -11.178 -4.211 1.00 0.00 C ATOM 0 H MET A 175 4.991 -6.816 0.116 1.00 0.00 H new ATOM 0 HA MET A 175 3.469 -9.042 -0.621 1.00 0.00 H new ATOM 0 HB2 MET A 175 5.238 -7.276 -1.823 1.00 0.00 H new ATOM 0 HB3 MET A 175 6.119 -8.789 -1.892 1.00 0.00 H new ATOM 0 HG2 MET A 175 3.584 -9.558 -2.701 1.00 0.00 H new ATOM 0 HG3 MET A 175 3.706 -7.939 -3.362 1.00 0.00 H new ATOM 0 HE1 MET A 175 5.583 -11.704 -4.983 1.00 0.00 H new ATOM 0 HE2 MET A 175 5.349 -11.517 -3.228 1.00 0.00 H new ATOM 0 HE3 MET A 175 3.958 -11.387 -4.331 1.00 0.00 H new ATOM 1109 N LEU A 176 6.453 -9.748 0.637 1.00 0.00 N ATOM 1110 CA LEU A 176 7.257 -10.816 1.233 1.00 0.00 C ATOM 1111 C LEU A 176 6.481 -11.494 2.364 1.00 0.00 C ATOM 1112 O LEU A 176 6.446 -12.715 2.454 1.00 0.00 O ATOM 1113 CB LEU A 176 8.588 -10.261 1.754 1.00 0.00 C ATOM 1114 CG LEU A 176 9.770 -10.409 0.794 1.00 0.00 C ATOM 1115 CD1 LEU A 176 9.509 -9.657 -0.501 1.00 0.00 C ATOM 1116 CD2 LEU A 176 11.051 -9.914 1.444 1.00 0.00 C ATOM 0 H LEU A 176 6.887 -8.826 0.671 1.00 0.00 H new ATOM 0 HA LEU A 176 7.473 -11.558 0.464 1.00 0.00 H new ATOM 0 HB2 LEU A 176 8.458 -9.204 1.986 1.00 0.00 H new ATOM 0 HB3 LEU A 176 8.833 -10.765 2.689 1.00 0.00 H new ATOM 0 HG LEU A 176 9.887 -11.467 0.559 1.00 0.00 H new ATOM 0 HD11 LEU A 176 10.362 -9.776 -1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 176 8.615 -10.056 -0.980 1.00 0.00 H new ATOM 0 HD13 LEU A 176 9.363 -8.599 -0.284 1.00 0.00 H new ATOM 0 HD21 LEU A 176 11.881 -10.027 0.746 1.00 0.00 H new ATOM 0 HD22 LEU A 176 10.941 -8.863 1.710 1.00 0.00 H new ATOM 0 HD23 LEU A 176 11.251 -10.497 2.343 1.00 0.00 H new ATOM 1128 N ILE A 177 5.837 -10.688 3.209 1.00 0.00 N ATOM 1129 CA ILE A 177 5.036 -11.214 4.315 1.00 0.00 C ATOM 1130 C ILE A 177 3.862 -12.035 3.775 1.00 0.00 C ATOM 1131 O ILE A 177 3.642 -13.176 4.192 1.00 0.00 O ATOM 1132 CB ILE A 177 4.496 -10.075 5.211 1.00 0.00 C ATOM 1133 CG1 ILE A 177 5.651 -9.261 5.797 1.00 0.00 C ATOM 1134 CG2 ILE A 177 3.625 -10.634 6.328 1.00 0.00 C ATOM 1135 CD1 ILE A 177 5.311 -7.804 6.022 1.00 0.00 C ATOM 0 H ILE A 177 5.854 -9.670 3.149 1.00 0.00 H new ATOM 0 HA ILE A 177 5.683 -11.851 4.917 1.00 0.00 H new ATOM 0 HB ILE A 177 3.884 -9.418 4.593 1.00 0.00 H new ATOM 0 HG12 ILE A 177 5.954 -9.706 6.745 1.00 0.00 H new ATOM 0 HG13 ILE A 177 6.508 -9.326 5.126 1.00 0.00 H new ATOM 0 HG21 ILE A 177 3.256 -9.815 6.946 1.00 0.00 H new ATOM 0 HG22 ILE A 177 2.781 -11.172 5.897 1.00 0.00 H new ATOM 0 HG23 ILE A 177 4.214 -11.315 6.942 1.00 0.00 H new ATOM 0 HD11 ILE A 177 6.176 -7.289 6.439 1.00 0.00 H new ATOM 0 HD12 ILE A 177 5.037 -7.344 5.073 1.00 0.00 H new ATOM 0 HD13 ILE A 177 4.474 -7.729 6.717 1.00 0.00 H new ATOM 1147 N ILE A 178 3.126 -11.445 2.827 1.00 0.00 N ATOM 1148 CA ILE A 178 1.980 -12.112 2.200 1.00 0.00 C ATOM 1149 C ILE A 178 2.407 -13.430 1.548 1.00 0.00 C ATOM 1150 O ILE A 178 1.726 -14.450 1.678 1.00 0.00 O ATOM 1151 CB ILE A 178 1.315 -11.201 1.140 1.00 0.00 C ATOM 1152 CG1 ILE A 178 0.696 -9.968 1.808 1.00 0.00 C ATOM 1153 CG2 ILE A 178 0.262 -11.967 0.351 1.00 0.00 C ATOM 1154 CD1 ILE A 178 -0.587 -10.256 2.561 1.00 0.00 C ATOM 0 H ILE A 178 3.304 -10.504 2.476 1.00 0.00 H new ATOM 0 HA ILE A 178 1.255 -12.322 2.986 1.00 0.00 H new ATOM 0 HB ILE A 178 2.085 -10.869 0.443 1.00 0.00 H new ATOM 0 HG12 ILE A 178 1.422 -9.538 2.498 1.00 0.00 H new ATOM 0 HG13 ILE A 178 0.497 -9.215 1.045 1.00 0.00 H new ATOM 0 HG21 ILE A 178 -0.191 -11.306 -0.388 1.00 0.00 H new ATOM 0 HG22 ILE A 178 0.730 -12.811 -0.156 1.00 0.00 H new ATOM 0 HG23 ILE A 178 -0.507 -12.333 1.031 1.00 0.00 H new ATOM 0 HD11 ILE A 178 -0.963 -9.334 3.005 1.00 0.00 H new ATOM 0 HD12 ILE A 178 -1.331 -10.657 1.872 1.00 0.00 H new ATOM 0 HD13 ILE A 178 -0.391 -10.984 3.348 1.00 0.00 H new ATOM 1166 N MET A 179 3.545 -13.405 0.855 1.00 0.00 N ATOM 1167 CA MET A 179 4.069 -14.605 0.205 1.00 0.00 C ATOM 1168 C MET A 179 4.573 -15.599 1.256 1.00 0.00 C ATOM 1169 O MET A 179 4.359 -16.807 1.133 1.00 0.00 O ATOM 1170 CB MET A 179 5.198 -14.237 -0.768 1.00 0.00 C ATOM 1171 CG MET A 179 5.516 -15.329 -1.778 1.00 0.00 C ATOM 1172 SD MET A 179 5.810 -14.675 -3.432 1.00 0.00 S ATOM 1173 CE MET A 179 7.600 -14.632 -3.470 1.00 0.00 C ATOM 0 H MET A 179 4.119 -12.571 0.730 1.00 0.00 H new ATOM 0 HA MET A 179 3.264 -15.074 -0.361 1.00 0.00 H new ATOM 0 HB2 MET A 179 4.922 -13.328 -1.303 1.00 0.00 H new ATOM 0 HB3 MET A 179 6.098 -14.010 -0.197 1.00 0.00 H new ATOM 0 HG2 MET A 179 6.396 -15.880 -1.447 1.00 0.00 H new ATOM 0 HG3 MET A 179 4.690 -16.039 -1.813 1.00 0.00 H new ATOM 0 HE1 MET A 179 7.934 -14.248 -4.434 1.00 0.00 H new ATOM 0 HE2 MET A 179 7.965 -13.983 -2.674 1.00 0.00 H new ATOM 0 HE3 MET A 179 7.991 -15.639 -3.325 1.00 0.00 H new ATOM 1183 N MET A 180 5.245 -15.073 2.285 1.00 0.00 N ATOM 1184 CA MET A 180 5.798 -15.889 3.369 1.00 0.00 C ATOM 1185 C MET A 180 4.719 -16.695 4.086 1.00 0.00 C ATOM 1186 O MET A 180 4.873 -17.896 4.270 1.00 0.00 O ATOM 1187 CB MET A 180 6.545 -14.996 4.375 1.00 0.00 C ATOM 1188 CG MET A 180 6.465 -15.469 5.821 1.00 0.00 C ATOM 1189 SD MET A 180 7.622 -14.598 6.897 1.00 0.00 S ATOM 1190 CE MET A 180 8.513 -15.972 7.622 1.00 0.00 C ATOM 0 H MET A 180 5.420 -14.074 2.389 1.00 0.00 H new ATOM 0 HA MET A 180 6.495 -16.598 2.922 1.00 0.00 H new ATOM 0 HB2 MET A 180 7.593 -14.939 4.082 1.00 0.00 H new ATOM 0 HB3 MET A 180 6.141 -13.985 4.314 1.00 0.00 H new ATOM 0 HG2 MET A 180 5.450 -15.325 6.192 1.00 0.00 H new ATOM 0 HG3 MET A 180 6.670 -16.539 5.862 1.00 0.00 H new ATOM 0 HE1 MET A 180 9.266 -15.593 8.313 1.00 0.00 H new ATOM 0 HE2 MET A 180 7.816 -16.614 8.161 1.00 0.00 H new ATOM 0 HE3 MET A 180 9.000 -16.546 6.834 1.00 0.00 H new ATOM 1200 N VAL A 181 3.635 -16.041 4.503 1.00 0.00 N ATOM 1201 CA VAL A 181 2.562 -16.744 5.212 1.00 0.00 C ATOM 1202 C VAL A 181 2.060 -17.949 4.407 1.00 0.00 C ATOM 1203 O VAL A 181 1.964 -19.057 4.937 1.00 0.00 O ATOM 1204 CB VAL A 181 1.376 -15.809 5.567 1.00 0.00 C ATOM 1205 CG1 VAL A 181 0.858 -15.067 4.346 1.00 0.00 C ATOM 1206 CG2 VAL A 181 0.251 -16.594 6.227 1.00 0.00 C ATOM 0 H VAL A 181 3.476 -15.043 4.366 1.00 0.00 H new ATOM 0 HA VAL A 181 2.994 -17.100 6.148 1.00 0.00 H new ATOM 0 HB VAL A 181 1.748 -15.066 6.273 1.00 0.00 H new ATOM 0 HG11 VAL A 181 0.028 -14.423 4.637 1.00 0.00 H new ATOM 0 HG12 VAL A 181 1.658 -14.459 3.923 1.00 0.00 H new ATOM 0 HG13 VAL A 181 0.516 -15.786 3.601 1.00 0.00 H new ATOM 0 HG21 VAL A 181 -0.571 -15.920 6.468 1.00 0.00 H new ATOM 0 HG22 VAL A 181 -0.102 -17.367 5.545 1.00 0.00 H new ATOM 0 HG23 VAL A 181 0.619 -17.058 7.142 1.00 0.00 H new ATOM 1216 N LEU A 182 1.746 -17.730 3.132 1.00 0.00 N ATOM 1217 CA LEU A 182 1.261 -18.803 2.262 1.00 0.00 C ATOM 1218 C LEU A 182 2.366 -19.803 1.895 1.00 0.00 C ATOM 1219 O LEU A 182 2.174 -21.016 2.005 1.00 0.00 O ATOM 1220 CB LEU A 182 0.634 -18.220 0.995 1.00 0.00 C ATOM 1221 CG LEU A 182 -0.882 -18.039 1.058 1.00 0.00 C ATOM 1222 CD1 LEU A 182 -1.236 -16.572 1.225 1.00 0.00 C ATOM 1223 CD2 LEU A 182 -1.538 -18.614 -0.186 1.00 0.00 C ATOM 0 H LEU A 182 1.818 -16.820 2.677 1.00 0.00 H new ATOM 0 HA LEU A 182 0.503 -19.350 2.822 1.00 0.00 H new ATOM 0 HB2 LEU A 182 1.094 -17.253 0.790 1.00 0.00 H new ATOM 0 HB3 LEU A 182 0.874 -18.871 0.154 1.00 0.00 H new ATOM 0 HG LEU A 182 -1.260 -18.581 1.925 1.00 0.00 H new ATOM 0 HD11 LEU A 182 -2.320 -16.462 1.268 1.00 0.00 H new ATOM 0 HD12 LEU A 182 -0.796 -16.194 2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.847 -16.005 0.379 1.00 0.00 H new ATOM 0 HD21 LEU A 182 -2.618 -18.477 -0.125 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -1.157 -18.101 -1.069 1.00 0.00 H new ATOM 0 HD23 LEU A 182 -1.311 -19.678 -0.258 1.00 0.00 H new