USER MOD reduce.3.24.130724 H: found=0, std=0, add=409, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 410 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 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 82:sc= -0.527 USER MOD Single : A 28 GLN : amide:sc= -6.73! C(o=-6.7!,f=-7.3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -163:sc= -8.29! (180deg=-9.78!) USER MOD Single : A 44 GLN : amide:sc= -0.0265 X(o=-0.027,f=-0.048) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 CYS SG : rot -74:sc= 0.186 USER MOD Single : A 56 GLN : amide:sc= -2.26! C(o=-2.3!,f=-3.1!) USER MOD Single : A 58 THR OG1 : rot -125:sc= -0.626! USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 288 N LYS A 23 -5.090 4.856 -8.810 1.00 0.00 N ATOM 289 CA LYS A 23 -4.038 5.476 -9.597 1.00 0.00 C ATOM 290 C LYS A 23 -2.710 5.362 -8.845 1.00 0.00 C ATOM 291 O LYS A 23 -2.312 6.286 -8.138 1.00 0.00 O ATOM 292 CB LYS A 23 -4.417 6.912 -9.962 1.00 0.00 C ATOM 293 CG LYS A 23 -4.466 7.098 -11.480 1.00 0.00 C ATOM 294 CD LYS A 23 -3.059 7.076 -12.080 1.00 0.00 C ATOM 295 CE LYS A 23 -3.116 6.994 -13.607 1.00 0.00 C ATOM 296 NZ LYS A 23 -2.167 5.974 -14.107 1.00 0.00 N ATOM 0 HA LYS A 23 -3.914 4.953 -10.545 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.388 7.156 -9.531 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.693 7.604 -9.531 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.069 6.308 -11.928 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.952 8.044 -11.719 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.518 7.973 -11.780 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.505 6.223 -11.687 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.128 6.745 -13.926 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.876 7.966 -14.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.218 5.931 -15.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.201 6.228 -13.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.414 5.045 -13.710 1.00 0.00 H new ATOM 310 N PHE A 24 -2.062 4.220 -9.022 1.00 0.00 N ATOM 311 CA PHE A 24 -0.788 3.973 -8.369 1.00 0.00 C ATOM 312 C PHE A 24 0.328 4.794 -9.017 1.00 0.00 C ATOM 313 O PHE A 24 0.646 4.600 -10.189 1.00 0.00 O ATOM 314 CB PHE A 24 -0.477 2.485 -8.543 1.00 0.00 C ATOM 315 CG PHE A 24 -1.684 1.568 -8.334 1.00 0.00 C ATOM 316 CD1 PHE A 24 -1.999 1.133 -7.085 1.00 0.00 C ATOM 317 CD2 PHE A 24 -2.442 1.189 -9.398 1.00 0.00 C ATOM 318 CE1 PHE A 24 -3.119 0.282 -6.891 1.00 0.00 C ATOM 319 CE2 PHE A 24 -3.562 0.338 -9.204 1.00 0.00 C ATOM 320 CZ PHE A 24 -3.877 -0.097 -7.955 1.00 0.00 C ATOM 0 H PHE A 24 -2.396 3.455 -9.609 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.848 4.256 -7.318 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.079 2.322 -9.545 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.306 2.203 -7.839 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.397 1.435 -6.240 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.192 1.535 -10.390 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -3.369 -0.064 -5.899 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.164 0.036 -10.049 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.729 -0.744 -7.808 1.00 0.00 H new ATOM 330 N THR A 25 0.893 5.695 -8.226 1.00 0.00 N ATOM 331 CA THR A 25 1.967 6.546 -8.708 1.00 0.00 C ATOM 332 C THR A 25 3.323 5.874 -8.482 1.00 0.00 C ATOM 333 O THR A 25 3.405 4.843 -7.817 1.00 0.00 O ATOM 334 CB THR A 25 1.839 7.905 -8.016 1.00 0.00 C ATOM 335 OG1 THR A 25 3.127 8.496 -8.171 1.00 0.00 O ATOM 336 CG2 THR A 25 1.669 7.777 -6.501 1.00 0.00 C ATOM 0 H THR A 25 0.627 5.854 -7.254 1.00 0.00 H new ATOM 0 HA THR A 25 1.894 6.704 -9.784 1.00 0.00 H new ATOM 0 HB THR A 25 0.989 8.446 -8.433 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.196 8.903 -9.060 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.583 8.770 -6.059 1.00 0.00 H new ATOM 0 HG22 THR A 25 0.768 7.204 -6.283 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.535 7.266 -6.080 1.00 0.00 H new ATOM 344 N ALA A 26 4.352 6.487 -9.048 1.00 0.00 N ATOM 345 CA ALA A 26 5.700 5.960 -8.916 1.00 0.00 C ATOM 346 C ALA A 26 5.872 5.353 -7.523 1.00 0.00 C ATOM 347 O ALA A 26 6.351 4.228 -7.387 1.00 0.00 O ATOM 348 CB ALA A 26 6.712 7.073 -9.196 1.00 0.00 C ATOM 0 H ALA A 26 4.280 7.343 -9.598 1.00 0.00 H new ATOM 0 HA ALA A 26 5.876 5.168 -9.644 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.723 6.679 -9.097 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.567 7.450 -10.208 1.00 0.00 H new ATOM 0 HB3 ALA A 26 6.568 7.884 -8.482 1.00 0.00 H new ATOM 354 N GLU A 27 5.473 6.124 -6.522 1.00 0.00 N ATOM 355 CA GLU A 27 5.577 5.675 -5.144 1.00 0.00 C ATOM 356 C GLU A 27 4.864 4.333 -4.967 1.00 0.00 C ATOM 357 O GLU A 27 5.510 3.300 -4.800 1.00 0.00 O ATOM 358 CB GLU A 27 5.016 6.725 -4.182 1.00 0.00 C ATOM 359 CG GLU A 27 5.938 6.910 -2.975 1.00 0.00 C ATOM 360 CD GLU A 27 5.341 7.905 -1.977 1.00 0.00 C ATOM 361 OE1 GLU A 27 5.087 9.052 -2.403 1.00 0.00 O ATOM 362 OE2 GLU A 27 5.153 7.495 -0.811 1.00 0.00 O ATOM 0 H GLU A 27 5.077 7.057 -6.638 1.00 0.00 H new ATOM 0 HA GLU A 27 6.632 5.538 -4.906 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.898 7.675 -4.703 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.025 6.422 -3.844 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.099 5.950 -2.485 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.913 7.265 -3.309 1.00 0.00 H new ATOM 369 N GLN A 28 3.541 4.392 -5.010 1.00 0.00 N ATOM 370 CA GLN A 28 2.733 3.194 -4.857 1.00 0.00 C ATOM 371 C GLN A 28 3.240 2.090 -5.786 1.00 0.00 C ATOM 372 O GLN A 28 3.394 0.943 -5.367 1.00 0.00 O ATOM 373 CB GLN A 28 1.255 3.493 -5.116 1.00 0.00 C ATOM 374 CG GLN A 28 0.735 4.564 -4.155 1.00 0.00 C ATOM 375 CD GLN A 28 0.699 4.040 -2.717 1.00 0.00 C ATOM 376 OE1 GLN A 28 -0.333 3.647 -2.198 1.00 0.00 O ATOM 377 NE2 GLN A 28 1.880 4.056 -2.106 1.00 0.00 N ATOM 0 H GLN A 28 3.008 5.251 -5.149 1.00 0.00 H new ATOM 0 HA GLN A 28 2.825 2.846 -3.828 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.123 3.828 -6.145 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.670 2.581 -5.000 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.373 5.446 -4.208 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -0.265 4.875 -4.458 1.00 0.00 H new ATOM 0 HE21 GLN A 28 2.705 4.398 -2.599 1.00 0.00 H new ATOM 0 HE22 GLN A 28 1.961 3.726 -1.144 1.00 0.00 H new ATOM 386 N LYS A 29 3.486 2.473 -7.030 1.00 0.00 N ATOM 387 CA LYS A 29 3.972 1.530 -8.022 1.00 0.00 C ATOM 388 C LYS A 29 5.269 0.892 -7.520 1.00 0.00 C ATOM 389 O LYS A 29 5.335 -0.321 -7.327 1.00 0.00 O ATOM 390 CB LYS A 29 4.109 2.209 -9.386 1.00 0.00 C ATOM 391 CG LYS A 29 3.101 1.638 -10.387 1.00 0.00 C ATOM 392 CD LYS A 29 3.418 2.102 -11.810 1.00 0.00 C ATOM 393 CE LYS A 29 3.428 3.629 -11.898 1.00 0.00 C ATOM 394 NZ LYS A 29 2.536 4.091 -12.986 1.00 0.00 N ATOM 0 H LYS A 29 3.358 3.425 -7.374 1.00 0.00 H new ATOM 0 HA LYS A 29 3.253 0.723 -8.165 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.953 3.282 -9.279 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.122 2.071 -9.765 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.117 0.549 -10.344 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.094 1.953 -10.114 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.388 1.710 -12.117 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.678 1.699 -12.501 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.105 4.056 -10.949 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.443 3.982 -12.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.554 5.130 -13.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.862 3.698 -13.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.565 3.770 -12.799 1.00 0.00 H new ATOM 408 N GLU A 30 6.270 1.738 -7.324 1.00 0.00 N ATOM 409 CA GLU A 30 7.561 1.273 -6.848 1.00 0.00 C ATOM 410 C GLU A 30 7.400 0.516 -5.528 1.00 0.00 C ATOM 411 O GLU A 30 8.011 -0.533 -5.331 1.00 0.00 O ATOM 412 CB GLU A 30 8.542 2.438 -6.696 1.00 0.00 C ATOM 413 CG GLU A 30 8.881 3.050 -8.056 1.00 0.00 C ATOM 414 CD GLU A 30 10.396 3.119 -8.264 1.00 0.00 C ATOM 415 OE1 GLU A 30 11.059 2.110 -7.941 1.00 0.00 O ATOM 416 OE2 GLU A 30 10.856 4.179 -8.740 1.00 0.00 O ATOM 0 H GLU A 30 6.212 2.743 -7.486 1.00 0.00 H new ATOM 0 HA GLU A 30 7.973 0.588 -7.589 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.109 3.200 -6.048 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.454 2.089 -6.213 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.428 2.455 -8.849 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.455 4.051 -8.125 1.00 0.00 H new ATOM 423 N ARG A 31 6.573 1.078 -4.658 1.00 0.00 N ATOM 424 CA ARG A 31 6.323 0.469 -3.363 1.00 0.00 C ATOM 425 C ARG A 31 5.923 -0.998 -3.534 1.00 0.00 C ATOM 426 O ARG A 31 6.519 -1.883 -2.922 1.00 0.00 O ATOM 427 CB ARG A 31 5.214 1.209 -2.611 1.00 0.00 C ATOM 428 CG ARG A 31 5.672 2.609 -2.198 1.00 0.00 C ATOM 429 CD ARG A 31 6.148 2.622 -0.744 1.00 0.00 C ATOM 430 NE ARG A 31 7.613 2.417 -0.689 1.00 0.00 N ATOM 431 CZ ARG A 31 8.201 1.215 -0.616 1.00 0.00 C ATOM 432 NH1 ARG A 31 7.452 0.104 -0.588 1.00 0.00 N ATOM 433 NH2 ARG A 31 9.537 1.124 -0.570 1.00 0.00 N ATOM 0 H ARG A 31 6.068 1.948 -4.825 1.00 0.00 H new ATOM 0 HA ARG A 31 7.244 0.532 -2.784 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.329 1.284 -3.242 1.00 0.00 H new ATOM 0 HB3 ARG A 31 4.928 0.640 -1.726 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.479 2.939 -2.852 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.851 3.316 -2.322 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.888 3.571 -0.276 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.641 1.839 -0.180 1.00 0.00 H new ATOM 0 HE ARG A 31 8.212 3.242 -0.708 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.435 0.174 -0.622 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.899 -0.811 -0.532 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.107 1.970 -0.591 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.984 0.209 -0.514 1.00 0.00 H new ATOM 447 N MET A 32 4.917 -1.210 -4.370 1.00 0.00 N ATOM 448 CA MET A 32 4.430 -2.554 -4.629 1.00 0.00 C ATOM 449 C MET A 32 5.475 -3.380 -5.383 1.00 0.00 C ATOM 450 O MET A 32 5.715 -4.539 -5.049 1.00 0.00 O ATOM 451 CB MET A 32 3.144 -2.482 -5.455 1.00 0.00 C ATOM 452 CG MET A 32 1.997 -1.895 -4.631 1.00 0.00 C ATOM 453 SD MET A 32 0.437 -2.223 -5.435 1.00 0.00 S ATOM 454 CE MET A 32 -0.377 -0.654 -5.186 1.00 0.00 C ATOM 0 H MET A 32 4.426 -0.473 -4.877 1.00 0.00 H new ATOM 0 HA MET A 32 4.231 -3.038 -3.673 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.310 -1.870 -6.341 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.874 -3.479 -5.802 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.998 -2.328 -3.631 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.136 -0.820 -4.513 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.448 -0.770 -5.349 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.200 -0.310 -4.167 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.020 0.078 -5.890 1.00 0.00 H new ATOM 464 N LEU A 33 6.069 -2.750 -6.386 1.00 0.00 N ATOM 465 CA LEU A 33 7.083 -3.411 -7.190 1.00 0.00 C ATOM 466 C LEU A 33 8.237 -3.850 -6.287 1.00 0.00 C ATOM 467 O LEU A 33 8.705 -4.984 -6.378 1.00 0.00 O ATOM 468 CB LEU A 33 7.517 -2.513 -8.350 1.00 0.00 C ATOM 469 CG LEU A 33 7.013 -2.919 -9.737 1.00 0.00 C ATOM 470 CD1 LEU A 33 6.335 -1.741 -10.440 1.00 0.00 C ATOM 471 CD2 LEU A 33 8.144 -3.515 -10.578 1.00 0.00 C ATOM 0 H LEU A 33 5.867 -1.788 -6.660 1.00 0.00 H new ATOM 0 HA LEU A 33 6.677 -4.312 -7.650 1.00 0.00 H new ATOM 0 HB2 LEU A 33 7.177 -1.498 -8.144 1.00 0.00 H new ATOM 0 HB3 LEU A 33 8.606 -2.486 -8.375 1.00 0.00 H new ATOM 0 HG LEU A 33 6.260 -3.697 -9.613 1.00 0.00 H new ATOM 0 HD11 LEU A 33 5.986 -2.056 -11.423 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.487 -1.402 -9.845 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.049 -0.925 -10.553 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.759 -3.795 -11.559 1.00 0.00 H new ATOM 0 HD22 LEU A 33 8.937 -2.777 -10.697 1.00 0.00 H new ATOM 0 HD23 LEU A 33 8.542 -4.398 -10.079 1.00 0.00 H new ATOM 483 N ALA A 34 8.664 -2.929 -5.435 1.00 0.00 N ATOM 484 CA ALA A 34 9.755 -3.207 -4.517 1.00 0.00 C ATOM 485 C ALA A 34 9.327 -4.305 -3.542 1.00 0.00 C ATOM 486 O ALA A 34 10.160 -5.073 -3.062 1.00 0.00 O ATOM 487 CB ALA A 34 10.161 -1.917 -3.801 1.00 0.00 C ATOM 0 H ALA A 34 8.274 -1.989 -5.361 1.00 0.00 H new ATOM 0 HA ALA A 34 10.630 -3.569 -5.058 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.980 -2.125 -3.112 1.00 0.00 H new ATOM 0 HB2 ALA A 34 10.484 -1.179 -4.536 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.309 -1.526 -3.245 1.00 0.00 H new ATOM 493 N LEU A 35 8.030 -4.345 -3.277 1.00 0.00 N ATOM 494 CA LEU A 35 7.482 -5.337 -2.367 1.00 0.00 C ATOM 495 C LEU A 35 7.352 -6.676 -3.097 1.00 0.00 C ATOM 496 O LEU A 35 7.863 -7.693 -2.631 1.00 0.00 O ATOM 497 CB LEU A 35 6.169 -4.839 -1.759 1.00 0.00 C ATOM 498 CG LEU A 35 5.289 -5.902 -1.100 1.00 0.00 C ATOM 499 CD1 LEU A 35 5.649 -6.073 0.378 1.00 0.00 C ATOM 500 CD2 LEU A 35 3.805 -5.584 -1.295 1.00 0.00 C ATOM 0 H LEU A 35 7.342 -3.706 -3.676 1.00 0.00 H new ATOM 0 HA LEU A 35 8.157 -5.496 -1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.402 -4.077 -1.015 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.590 -4.352 -2.544 1.00 0.00 H new ATOM 0 HG LEU A 35 5.481 -6.856 -1.591 1.00 0.00 H new ATOM 0 HD11 LEU A 35 5.008 -6.835 0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.691 -6.379 0.466 1.00 0.00 H new ATOM 0 HD13 LEU A 35 5.504 -5.127 0.900 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.202 -6.356 -0.817 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.578 -4.616 -0.847 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.576 -5.553 -2.360 1.00 0.00 H new ATOM 512 N ALA A 36 6.665 -6.632 -4.229 1.00 0.00 N ATOM 513 CA ALA A 36 6.462 -7.829 -5.028 1.00 0.00 C ATOM 514 C ALA A 36 7.820 -8.441 -5.375 1.00 0.00 C ATOM 515 O ALA A 36 7.900 -9.609 -5.753 1.00 0.00 O ATOM 516 CB ALA A 36 5.644 -7.479 -6.273 1.00 0.00 C ATOM 0 H ALA A 36 6.242 -5.787 -4.612 1.00 0.00 H new ATOM 0 HA ALA A 36 5.898 -8.574 -4.467 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.492 -8.377 -6.872 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.677 -7.075 -5.972 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.180 -6.735 -6.863 1.00 0.00 H new ATOM 522 N GLU A 37 8.855 -7.625 -5.236 1.00 0.00 N ATOM 523 CA GLU A 37 10.205 -8.073 -5.530 1.00 0.00 C ATOM 524 C GLU A 37 10.829 -8.728 -4.296 1.00 0.00 C ATOM 525 O GLU A 37 11.915 -9.300 -4.374 1.00 0.00 O ATOM 526 CB GLU A 37 11.070 -6.914 -6.031 1.00 0.00 C ATOM 527 CG GLU A 37 10.913 -6.726 -7.542 1.00 0.00 C ATOM 528 CD GLU A 37 12.169 -6.098 -8.149 1.00 0.00 C ATOM 529 OE1 GLU A 37 12.326 -4.869 -7.984 1.00 0.00 O ATOM 530 OE2 GLU A 37 12.943 -6.862 -8.765 1.00 0.00 O ATOM 0 H GLU A 37 8.785 -6.656 -4.924 1.00 0.00 H new ATOM 0 HA GLU A 37 10.154 -8.817 -6.325 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.788 -5.996 -5.515 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.116 -7.106 -5.791 1.00 0.00 H new ATOM 0 HG2 GLU A 37 10.719 -7.689 -8.014 1.00 0.00 H new ATOM 0 HG3 GLU A 37 10.050 -6.092 -7.746 1.00 0.00 H new ATOM 537 N ARG A 38 10.114 -8.622 -3.185 1.00 0.00 N ATOM 538 CA ARG A 38 10.584 -9.197 -1.936 1.00 0.00 C ATOM 539 C ARG A 38 9.735 -10.413 -1.559 1.00 0.00 C ATOM 540 O ARG A 38 10.142 -11.226 -0.731 1.00 0.00 O ATOM 541 CB ARG A 38 10.527 -8.172 -0.802 1.00 0.00 C ATOM 542 CG ARG A 38 9.099 -8.018 -0.274 1.00 0.00 C ATOM 543 CD ARG A 38 9.058 -8.163 1.248 1.00 0.00 C ATOM 544 NE ARG A 38 8.425 -9.449 1.617 1.00 0.00 N ATOM 545 CZ ARG A 38 9.099 -10.591 1.808 1.00 0.00 C ATOM 546 NH1 ARG A 38 10.431 -10.615 1.667 1.00 0.00 N ATOM 547 NH2 ARG A 38 8.441 -11.710 2.141 1.00 0.00 N ATOM 0 H ARG A 38 9.213 -8.147 -3.124 1.00 0.00 H new ATOM 0 HA ARG A 38 11.620 -9.504 -2.081 1.00 0.00 H new ATOM 0 HB2 ARG A 38 11.187 -8.483 0.008 1.00 0.00 H new ATOM 0 HB3 ARG A 38 10.893 -7.209 -1.159 1.00 0.00 H new ATOM 0 HG2 ARG A 38 8.705 -7.043 -0.561 1.00 0.00 H new ATOM 0 HG3 ARG A 38 8.455 -8.769 -0.732 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.069 -8.116 1.653 1.00 0.00 H new ATOM 0 HD3 ARG A 38 8.500 -7.335 1.686 1.00 0.00 H new ATOM 0 HE ARG A 38 7.412 -9.467 1.733 1.00 0.00 H new ATOM 0 HH11 ARG A 38 10.932 -9.764 1.414 1.00 0.00 H new ATOM 0 HH12 ARG A 38 10.944 -11.485 1.813 1.00 0.00 H new ATOM 0 HH21 ARG A 38 7.427 -11.692 2.249 1.00 0.00 H new ATOM 0 HH22 ARG A 38 8.954 -12.579 2.286 1.00 0.00 H new ATOM 561 N ILE A 39 8.570 -10.499 -2.185 1.00 0.00 N ATOM 562 CA ILE A 39 7.660 -11.601 -1.926 1.00 0.00 C ATOM 563 C ILE A 39 7.628 -12.527 -3.143 1.00 0.00 C ATOM 564 O ILE A 39 7.461 -13.738 -3.003 1.00 0.00 O ATOM 565 CB ILE A 39 6.283 -11.074 -1.517 1.00 0.00 C ATOM 566 CG1 ILE A 39 5.716 -10.136 -2.584 1.00 0.00 C ATOM 567 CG2 ILE A 39 6.337 -10.411 -0.140 1.00 0.00 C ATOM 568 CD1 ILE A 39 4.237 -9.843 -2.327 1.00 0.00 C ATOM 0 H ILE A 39 8.236 -9.823 -2.871 1.00 0.00 H new ATOM 0 HA ILE A 39 8.011 -12.195 -1.082 1.00 0.00 H new ATOM 0 HB ILE A 39 5.602 -11.921 -1.439 1.00 0.00 H new ATOM 0 HG12 ILE A 39 6.280 -9.203 -2.590 1.00 0.00 H new ATOM 0 HG13 ILE A 39 5.835 -10.586 -3.569 1.00 0.00 H new ATOM 0 HG21 ILE A 39 5.346 -10.045 0.127 1.00 0.00 H new ATOM 0 HG22 ILE A 39 6.667 -11.139 0.601 1.00 0.00 H new ATOM 0 HG23 ILE A 39 7.037 -9.576 -0.165 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.859 -9.174 -3.100 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.673 -10.775 -2.346 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.124 -9.371 -1.351 1.00 0.00 H new ATOM 580 N GLY A 40 7.791 -11.923 -4.311 1.00 0.00 N ATOM 581 CA GLY A 40 7.782 -12.678 -5.552 1.00 0.00 C ATOM 582 C GLY A 40 6.454 -12.504 -6.291 1.00 0.00 C ATOM 583 O GLY A 40 6.026 -13.394 -7.025 1.00 0.00 O ATOM 0 H GLY A 40 7.930 -10.919 -4.424 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.602 -12.347 -6.189 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.949 -13.734 -5.340 1.00 0.00 H new ATOM 587 N TRP A 41 5.838 -11.352 -6.072 1.00 0.00 N ATOM 588 CA TRP A 41 4.567 -11.050 -6.708 1.00 0.00 C ATOM 589 C TRP A 41 3.555 -12.112 -6.271 1.00 0.00 C ATOM 590 O TRP A 41 2.770 -12.597 -7.084 1.00 0.00 O ATOM 591 CB TRP A 41 4.721 -10.960 -8.227 1.00 0.00 C ATOM 592 CG TRP A 41 5.870 -10.058 -8.684 1.00 0.00 C ATOM 593 CD1 TRP A 41 7.186 -10.259 -8.535 1.00 0.00 C ATOM 594 CD2 TRP A 41 5.749 -8.796 -9.374 1.00 0.00 C ATOM 595 NE1 TRP A 41 7.920 -9.224 -9.076 1.00 0.00 N ATOM 596 CE2 TRP A 41 7.019 -8.306 -9.603 1.00 0.00 C ATOM 597 CE3 TRP A 41 4.606 -8.093 -9.792 1.00 0.00 C ATOM 598 CZ2 TRP A 41 7.266 -7.093 -10.256 1.00 0.00 C ATOM 599 CZ3 TRP A 41 4.870 -6.882 -10.443 1.00 0.00 C ATOM 600 CH2 TRP A 41 6.142 -6.374 -10.681 1.00 0.00 C ATOM 0 H TRP A 41 6.195 -10.616 -5.463 1.00 0.00 H new ATOM 0 HA TRP A 41 4.202 -10.072 -6.395 1.00 0.00 H new ATOM 0 HB2 TRP A 41 4.879 -11.962 -8.626 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.790 -10.589 -8.655 1.00 0.00 H new ATOM 0 HD1 TRP A 41 7.618 -11.123 -8.052 1.00 0.00 H new ATOM 0 HE1 TRP A 41 8.937 -9.147 -9.087 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.604 -8.458 -9.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 8.270 -6.731 -10.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 4.026 -6.301 -10.784 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.263 -5.430 -11.191 1.00 0.00 H new ATOM 611 N ARG A 42 3.608 -12.442 -4.989 1.00 0.00 N ATOM 612 CA ARG A 42 2.706 -13.437 -4.435 1.00 0.00 C ATOM 613 C ARG A 42 2.308 -13.057 -3.008 1.00 0.00 C ATOM 614 O ARG A 42 3.038 -12.339 -2.326 1.00 0.00 O ATOM 615 CB ARG A 42 3.355 -14.823 -4.424 1.00 0.00 C ATOM 616 CG ARG A 42 2.359 -15.899 -4.860 1.00 0.00 C ATOM 617 CD ARG A 42 2.703 -17.251 -4.233 1.00 0.00 C ATOM 618 NE ARG A 42 2.992 -18.242 -5.294 1.00 0.00 N ATOM 619 CZ ARG A 42 2.892 -19.568 -5.130 1.00 0.00 C ATOM 620 NH1 ARG A 42 2.512 -20.071 -3.948 1.00 0.00 N ATOM 621 NH2 ARG A 42 3.174 -20.392 -6.149 1.00 0.00 N ATOM 0 H ARG A 42 4.262 -12.038 -4.318 1.00 0.00 H new ATOM 0 HA ARG A 42 1.819 -13.468 -5.067 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.218 -14.830 -5.090 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.724 -15.048 -3.423 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.350 -15.605 -4.569 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.365 -15.986 -5.947 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.566 -17.147 -3.576 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.873 -17.597 -3.617 1.00 0.00 H new ATOM 0 HE ARG A 42 3.286 -17.894 -6.207 1.00 0.00 H new ATOM 0 HH11 ARG A 42 2.299 -19.444 -3.172 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.436 -21.081 -3.824 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.465 -20.009 -7.049 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.098 -21.402 -6.025 1.00 0.00 H new ATOM 635 N ILE A 43 1.150 -13.554 -2.598 1.00 0.00 N ATOM 636 CA ILE A 43 0.645 -13.276 -1.264 1.00 0.00 C ATOM 637 C ILE A 43 0.522 -14.587 -0.486 1.00 0.00 C ATOM 638 O ILE A 43 0.091 -15.600 -1.034 1.00 0.00 O ATOM 639 CB ILE A 43 -0.659 -12.480 -1.340 1.00 0.00 C ATOM 640 CG1 ILE A 43 -0.411 -11.070 -1.879 1.00 0.00 C ATOM 641 CG2 ILE A 43 -1.369 -12.459 0.015 1.00 0.00 C ATOM 642 CD1 ILE A 43 -1.416 -10.719 -2.979 1.00 0.00 C ATOM 0 H ILE A 43 0.547 -14.148 -3.167 1.00 0.00 H new ATOM 0 HA ILE A 43 1.344 -12.645 -0.716 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.324 -12.981 -2.044 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.488 -10.347 -1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 43 0.603 -11.000 -2.272 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -2.293 -11.887 -0.067 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -1.600 -13.479 0.320 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.720 -11.996 0.759 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.218 -9.712 -3.345 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -1.319 -11.429 -3.800 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.428 -10.766 -2.576 1.00 0.00 H new ATOM 654 N GLN A 44 0.907 -14.525 0.780 1.00 0.00 N ATOM 655 CA GLN A 44 0.845 -15.695 1.639 1.00 0.00 C ATOM 656 C GLN A 44 0.579 -15.277 3.087 1.00 0.00 C ATOM 657 O GLN A 44 0.515 -14.087 3.391 1.00 0.00 O ATOM 658 CB GLN A 44 2.128 -16.522 1.535 1.00 0.00 C ATOM 659 CG GLN A 44 2.249 -17.174 0.156 1.00 0.00 C ATOM 660 CD GLN A 44 2.975 -18.518 0.247 1.00 0.00 C ATOM 661 OE1 GLN A 44 2.538 -19.445 0.908 1.00 0.00 O ATOM 662 NE2 GLN A 44 4.105 -18.570 -0.453 1.00 0.00 N ATOM 0 H GLN A 44 1.263 -13.683 1.232 1.00 0.00 H new ATOM 0 HA GLN A 44 0.019 -16.323 1.304 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.992 -15.883 1.716 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.133 -17.292 2.307 1.00 0.00 H new ATOM 0 HG2 GLN A 44 1.256 -17.321 -0.269 1.00 0.00 H new ATOM 0 HG3 GLN A 44 2.789 -16.510 -0.518 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.413 -17.756 -0.985 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.663 -19.424 -0.458 1.00 0.00 H new ATOM 671 N ARG A 45 0.431 -16.279 3.941 1.00 0.00 N ATOM 672 CA ARG A 45 0.173 -16.030 5.349 1.00 0.00 C ATOM 673 C ARG A 45 1.390 -15.374 6.004 1.00 0.00 C ATOM 674 O ARG A 45 1.246 -14.549 6.904 1.00 0.00 O ATOM 675 CB ARG A 45 -0.155 -17.330 6.087 1.00 0.00 C ATOM 676 CG ARG A 45 0.121 -17.194 7.586 1.00 0.00 C ATOM 677 CD ARG A 45 -0.545 -15.940 8.155 1.00 0.00 C ATOM 678 NE ARG A 45 -1.648 -16.321 9.064 1.00 0.00 N ATOM 679 CZ ARG A 45 -2.274 -15.466 9.885 1.00 0.00 C ATOM 680 NH1 ARG A 45 -1.910 -14.177 9.915 1.00 0.00 N ATOM 681 NH2 ARG A 45 -3.265 -15.901 10.676 1.00 0.00 N ATOM 0 H ARG A 45 0.485 -17.265 3.685 1.00 0.00 H new ATOM 0 HA ARG A 45 -0.685 -15.361 5.415 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.202 -17.588 5.928 1.00 0.00 H new ATOM 0 HB3 ARG A 45 0.440 -18.146 5.676 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.249 -18.076 8.109 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.196 -17.149 7.759 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.189 -15.340 8.693 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.929 -15.322 7.343 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.951 -17.295 9.066 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.156 -13.846 9.313 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -2.387 -13.527 10.540 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.542 -16.882 10.653 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.742 -15.251 11.301 1.00 0.00 H new ATOM 695 N GLN A 46 2.562 -15.765 5.525 1.00 0.00 N ATOM 696 CA GLN A 46 3.804 -15.224 6.053 1.00 0.00 C ATOM 697 C GLN A 46 3.945 -13.749 5.671 1.00 0.00 C ATOM 698 O GLN A 46 4.242 -12.910 6.520 1.00 0.00 O ATOM 699 CB GLN A 46 5.006 -16.034 5.564 1.00 0.00 C ATOM 700 CG GLN A 46 5.044 -17.413 6.226 1.00 0.00 C ATOM 701 CD GLN A 46 6.369 -17.633 6.959 1.00 0.00 C ATOM 702 OE1 GLN A 46 6.586 -17.156 8.060 1.00 0.00 O ATOM 703 NE2 GLN A 46 7.241 -18.380 6.287 1.00 0.00 N ATOM 0 H GLN A 46 2.678 -16.449 4.778 1.00 0.00 H new ATOM 0 HA GLN A 46 3.776 -15.297 7.140 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.956 -16.148 4.481 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.927 -15.495 5.786 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.216 -17.506 6.929 1.00 0.00 H new ATOM 0 HG3 GLN A 46 4.909 -18.187 5.470 1.00 0.00 H new ATOM 0 HE21 GLN A 46 6.995 -18.749 5.368 1.00 0.00 H new ATOM 0 HE22 GLN A 46 8.155 -18.584 6.691 1.00 0.00 H new ATOM 712 N ASP A 47 3.725 -13.478 4.393 1.00 0.00 N ATOM 713 CA ASP A 47 3.824 -12.119 3.889 1.00 0.00 C ATOM 714 C ASP A 47 2.589 -11.327 4.322 1.00 0.00 C ATOM 715 O ASP A 47 2.623 -10.099 4.380 1.00 0.00 O ATOM 716 CB ASP A 47 3.884 -12.101 2.360 1.00 0.00 C ATOM 717 CG ASP A 47 4.859 -13.104 1.740 1.00 0.00 C ATOM 718 OD1 ASP A 47 5.834 -13.455 2.440 1.00 0.00 O ATOM 719 OD2 ASP A 47 4.608 -13.497 0.580 1.00 0.00 O ATOM 0 H ASP A 47 3.479 -14.176 3.692 1.00 0.00 H new ATOM 0 HA ASP A 47 4.735 -11.677 4.291 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.886 -12.299 1.970 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.161 -11.099 2.034 1.00 0.00 H new ATOM 724 N ASP A 48 1.527 -12.063 4.616 1.00 0.00 N ATOM 725 CA ASP A 48 0.283 -11.445 5.043 1.00 0.00 C ATOM 726 C ASP A 48 0.594 -10.279 5.982 1.00 0.00 C ATOM 727 O ASP A 48 -0.051 -9.234 5.915 1.00 0.00 O ATOM 728 CB ASP A 48 -0.596 -12.442 5.801 1.00 0.00 C ATOM 729 CG ASP A 48 -2.069 -12.452 5.387 1.00 0.00 C ATOM 730 OD1 ASP A 48 -2.480 -11.471 4.730 1.00 0.00 O ATOM 731 OD2 ASP A 48 -2.750 -13.439 5.738 1.00 0.00 O ATOM 0 H ASP A 48 1.502 -13.082 4.567 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.246 -11.102 4.154 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -0.188 -13.443 5.660 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -0.535 -12.220 6.866 1.00 0.00 H new ATOM 736 N GLU A 49 1.582 -10.497 6.837 1.00 0.00 N ATOM 737 CA GLU A 49 1.987 -9.477 7.790 1.00 0.00 C ATOM 738 C GLU A 49 2.513 -8.243 7.054 1.00 0.00 C ATOM 739 O GLU A 49 2.085 -7.123 7.329 1.00 0.00 O ATOM 740 CB GLU A 49 3.032 -10.021 8.765 1.00 0.00 C ATOM 741 CG GLU A 49 2.723 -9.585 10.199 1.00 0.00 C ATOM 742 CD GLU A 49 4.011 -9.399 11.005 1.00 0.00 C ATOM 743 OE1 GLU A 49 4.857 -10.317 10.942 1.00 0.00 O ATOM 744 OE2 GLU A 49 4.119 -8.344 11.666 1.00 0.00 O ATOM 0 H GLU A 49 2.114 -11.365 6.890 1.00 0.00 H new ATOM 0 HA GLU A 49 1.113 -9.184 8.372 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.055 -11.109 8.709 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.022 -9.666 8.478 1.00 0.00 H new ATOM 0 HG2 GLU A 49 2.160 -8.652 10.186 1.00 0.00 H new ATOM 0 HG3 GLU A 49 2.092 -10.331 10.682 1.00 0.00 H new ATOM 751 N VAL A 50 3.434 -8.490 6.134 1.00 0.00 N ATOM 752 CA VAL A 50 4.023 -7.412 5.357 1.00 0.00 C ATOM 753 C VAL A 50 2.964 -6.825 4.422 1.00 0.00 C ATOM 754 O VAL A 50 2.926 -5.616 4.202 1.00 0.00 O ATOM 755 CB VAL A 50 5.261 -7.919 4.614 1.00 0.00 C ATOM 756 CG1 VAL A 50 6.105 -6.753 4.095 1.00 0.00 C ATOM 757 CG2 VAL A 50 6.093 -8.845 5.504 1.00 0.00 C ATOM 0 H VAL A 50 3.787 -9.420 5.909 1.00 0.00 H new ATOM 0 HA VAL A 50 4.359 -6.609 6.012 1.00 0.00 H new ATOM 0 HB VAL A 50 4.923 -8.496 3.753 1.00 0.00 H new ATOM 0 HG11 VAL A 50 6.978 -7.141 3.571 1.00 0.00 H new ATOM 0 HG12 VAL A 50 5.510 -6.149 3.410 1.00 0.00 H new ATOM 0 HG13 VAL A 50 6.429 -6.137 4.934 1.00 0.00 H new ATOM 0 HG21 VAL A 50 6.967 -9.191 4.952 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.416 -8.302 6.392 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.489 -9.702 5.802 1.00 0.00 H new ATOM 767 N ILE A 51 2.128 -7.710 3.897 1.00 0.00 N ATOM 768 CA ILE A 51 1.071 -7.294 2.990 1.00 0.00 C ATOM 769 C ILE A 51 0.102 -6.372 3.733 1.00 0.00 C ATOM 770 O ILE A 51 0.066 -5.169 3.479 1.00 0.00 O ATOM 771 CB ILE A 51 0.398 -8.514 2.358 1.00 0.00 C ATOM 772 CG1 ILE A 51 1.433 -9.443 1.720 1.00 0.00 C ATOM 773 CG2 ILE A 51 -0.682 -8.088 1.361 1.00 0.00 C ATOM 774 CD1 ILE A 51 1.708 -9.043 0.269 1.00 0.00 C ATOM 0 H ILE A 51 2.161 -8.712 4.082 1.00 0.00 H new ATOM 0 HA ILE A 51 1.483 -6.721 2.160 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.097 -9.079 3.148 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.360 -9.408 2.292 1.00 0.00 H new ATOM 0 HG13 ILE A 51 1.075 -10.472 1.756 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -1.145 -8.974 0.926 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -1.440 -7.498 1.876 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -0.231 -7.489 0.570 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.447 -9.719 -0.161 1.00 0.00 H new ATOM 0 HD12 ILE A 51 0.784 -9.102 -0.306 1.00 0.00 H new ATOM 0 HD13 ILE A 51 2.089 -8.022 0.239 1.00 0.00 H new ATOM 786 N GLN A 52 -0.661 -6.972 4.635 1.00 0.00 N ATOM 787 CA GLN A 52 -1.628 -6.220 5.416 1.00 0.00 C ATOM 788 C GLN A 52 -0.977 -4.964 6.001 1.00 0.00 C ATOM 789 O GLN A 52 -1.636 -3.939 6.167 1.00 0.00 O ATOM 790 CB GLN A 52 -2.235 -7.088 6.520 1.00 0.00 C ATOM 791 CG GLN A 52 -3.179 -8.139 5.934 1.00 0.00 C ATOM 792 CD GLN A 52 -4.108 -8.703 7.012 1.00 0.00 C ATOM 793 OE1 GLN A 52 -3.799 -9.669 7.690 1.00 0.00 O ATOM 794 NE2 GLN A 52 -5.260 -8.048 7.130 1.00 0.00 N ATOM 0 H GLN A 52 -0.629 -7.970 4.842 1.00 0.00 H new ATOM 0 HA GLN A 52 -2.438 -5.911 4.755 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -1.439 -7.580 7.079 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.778 -6.459 7.225 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.772 -7.695 5.134 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -2.598 -8.947 5.490 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.455 -7.247 6.530 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -5.948 -8.347 7.821 1.00 0.00 H new ATOM 803 N ARG A 53 0.309 -5.086 6.296 1.00 0.00 N ATOM 804 CA ARG A 53 1.056 -3.974 6.859 1.00 0.00 C ATOM 805 C ARG A 53 1.302 -2.906 5.791 1.00 0.00 C ATOM 806 O ARG A 53 0.880 -1.761 5.945 1.00 0.00 O ATOM 807 CB ARG A 53 2.400 -4.442 7.421 1.00 0.00 C ATOM 808 CG ARG A 53 3.299 -3.250 7.755 1.00 0.00 C ATOM 809 CD ARG A 53 2.736 -2.452 8.933 1.00 0.00 C ATOM 810 NE ARG A 53 2.674 -3.307 10.140 1.00 0.00 N ATOM 811 CZ ARG A 53 3.738 -3.629 10.888 1.00 0.00 C ATOM 812 NH1 ARG A 53 4.953 -3.169 10.559 1.00 0.00 N ATOM 813 NH2 ARG A 53 3.587 -4.411 11.966 1.00 0.00 N ATOM 0 H ARG A 53 0.853 -5.938 6.156 1.00 0.00 H new ATOM 0 HA ARG A 53 0.463 -3.552 7.670 1.00 0.00 H new ATOM 0 HB2 ARG A 53 2.235 -5.040 8.317 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.898 -5.085 6.695 1.00 0.00 H new ATOM 0 HG2 ARG A 53 4.302 -3.603 7.996 1.00 0.00 H new ATOM 0 HG3 ARG A 53 3.390 -2.603 6.883 1.00 0.00 H new ATOM 0 HD2 ARG A 53 3.363 -1.581 9.126 1.00 0.00 H new ATOM 0 HD3 ARG A 53 1.741 -2.081 8.689 1.00 0.00 H new ATOM 0 HE ARG A 53 1.764 -3.674 10.420 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.068 -2.574 9.739 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.763 -3.414 11.129 1.00 0.00 H new ATOM 0 HH21 ARG A 53 2.662 -4.761 12.217 1.00 0.00 H new ATOM 0 HH22 ARG A 53 4.397 -4.656 12.536 1.00 0.00 H new ATOM 827 N PHE A 54 1.984 -3.319 4.733 1.00 0.00 N ATOM 828 CA PHE A 54 2.291 -2.411 3.640 1.00 0.00 C ATOM 829 C PHE A 54 1.054 -1.612 3.227 1.00 0.00 C ATOM 830 O PHE A 54 1.172 -0.506 2.703 1.00 0.00 O ATOM 831 CB PHE A 54 2.746 -3.271 2.460 1.00 0.00 C ATOM 832 CG PHE A 54 2.666 -2.562 1.106 1.00 0.00 C ATOM 833 CD1 PHE A 54 1.454 -2.278 0.558 1.00 0.00 C ATOM 834 CD2 PHE A 54 3.806 -2.216 0.451 1.00 0.00 C ATOM 835 CE1 PHE A 54 1.380 -1.620 -0.698 1.00 0.00 C ATOM 836 CE2 PHE A 54 3.732 -1.558 -0.805 1.00 0.00 C ATOM 837 CZ PHE A 54 2.520 -1.274 -1.353 1.00 0.00 C ATOM 0 H PHE A 54 2.333 -4.270 4.609 1.00 0.00 H new ATOM 0 HA PHE A 54 3.060 -1.703 3.949 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.774 -3.590 2.631 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.134 -4.172 2.423 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.548 -2.553 1.078 1.00 0.00 H new ATOM 0 HD2 PHE A 54 4.768 -2.442 0.886 1.00 0.00 H new ATOM 0 HE1 PHE A 54 0.418 -1.394 -1.133 1.00 0.00 H new ATOM 0 HE2 PHE A 54 4.638 -1.283 -1.325 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.463 -0.774 -2.308 1.00 0.00 H new ATOM 847 N CYS A 55 -0.105 -2.204 3.479 1.00 0.00 N ATOM 848 CA CYS A 55 -1.363 -1.561 3.139 1.00 0.00 C ATOM 849 C CYS A 55 -1.462 -0.254 3.928 1.00 0.00 C ATOM 850 O CYS A 55 -2.267 0.616 3.597 1.00 0.00 O ATOM 851 CB CYS A 55 -2.557 -2.480 3.404 1.00 0.00 C ATOM 852 SG CYS A 55 -2.735 -3.684 2.038 1.00 0.00 S ATOM 0 H CYS A 55 -0.199 -3.122 3.914 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.387 -1.342 2.071 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -2.419 -3.007 4.348 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.468 -1.889 3.499 1.00 0.00 H new ATOM 0 HG CYS A 55 -3.206 -3.081 0.987 1.00 0.00 H new ATOM 858 N GLN A 56 -0.633 -0.156 4.957 1.00 0.00 N ATOM 859 CA GLN A 56 -0.618 1.030 5.796 1.00 0.00 C ATOM 860 C GLN A 56 0.514 1.967 5.370 1.00 0.00 C ATOM 861 O GLN A 56 0.381 3.187 5.456 1.00 0.00 O ATOM 862 CB GLN A 56 -0.492 0.655 7.274 1.00 0.00 C ATOM 863 CG GLN A 56 0.975 0.632 7.710 1.00 0.00 C ATOM 864 CD GLN A 56 1.103 0.220 9.178 1.00 0.00 C ATOM 865 OE1 GLN A 56 0.249 -0.446 9.740 1.00 0.00 O ATOM 866 NE2 GLN A 56 2.215 0.653 9.766 1.00 0.00 N ATOM 0 H GLN A 56 0.033 -0.879 5.229 1.00 0.00 H new ATOM 0 HA GLN A 56 -1.565 1.554 5.668 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -1.045 1.370 7.883 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -0.941 -0.323 7.444 1.00 0.00 H new ATOM 0 HG2 GLN A 56 1.534 -0.063 7.083 1.00 0.00 H new ATOM 0 HG3 GLN A 56 1.417 1.618 7.565 1.00 0.00 H new ATOM 0 HE21 GLN A 56 2.889 1.207 9.237 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.394 0.431 10.745 1.00 0.00 H new ATOM 875 N GLU A 57 1.602 1.362 4.918 1.00 0.00 N ATOM 876 CA GLU A 57 2.757 2.127 4.478 1.00 0.00 C ATOM 877 C GLU A 57 2.458 2.818 3.146 1.00 0.00 C ATOM 878 O GLU A 57 3.083 3.824 2.811 1.00 0.00 O ATOM 879 CB GLU A 57 3.995 1.236 4.368 1.00 0.00 C ATOM 880 CG GLU A 57 4.076 0.577 2.989 1.00 0.00 C ATOM 881 CD GLU A 57 5.124 1.267 2.113 1.00 0.00 C ATOM 882 OE1 GLU A 57 5.057 2.511 2.021 1.00 0.00 O ATOM 883 OE2 GLU A 57 5.968 0.533 1.554 1.00 0.00 O ATOM 0 H GLU A 57 1.709 0.350 4.847 1.00 0.00 H new ATOM 0 HA GLU A 57 2.967 2.893 5.224 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.892 1.830 4.544 1.00 0.00 H new ATOM 0 HB3 GLU A 57 3.964 0.468 5.141 1.00 0.00 H new ATOM 0 HG2 GLU A 57 4.327 -0.478 3.100 1.00 0.00 H new ATOM 0 HG3 GLU A 57 3.102 0.623 2.502 1.00 0.00 H new ATOM 890 N THR A 58 1.504 2.252 2.422 1.00 0.00 N ATOM 891 CA THR A 58 1.116 2.801 1.134 1.00 0.00 C ATOM 892 C THR A 58 -0.338 3.277 1.174 1.00 0.00 C ATOM 893 O THR A 58 -0.676 4.300 0.581 1.00 0.00 O ATOM 894 CB THR A 58 1.378 1.737 0.067 1.00 0.00 C ATOM 895 OG1 THR A 58 0.735 0.571 0.575 1.00 0.00 O ATOM 896 CG2 THR A 58 2.854 1.342 -0.016 1.00 0.00 C ATOM 0 H THR A 58 0.988 1.418 2.703 1.00 0.00 H new ATOM 0 HA THR A 58 1.707 3.682 0.886 1.00 0.00 H new ATOM 0 HB THR A 58 1.046 2.106 -0.903 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.381 -0.165 0.621 1.00 0.00 H new ATOM 0 HG21 THR A 58 2.985 0.584 -0.788 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.452 2.219 -0.263 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.178 0.941 0.944 1.00 0.00 H new ATOM 904 N GLY A 59 -1.158 2.511 1.878 1.00 0.00 N ATOM 905 CA GLY A 59 -2.568 2.841 2.003 1.00 0.00 C ATOM 906 C GLY A 59 -3.407 2.055 0.994 1.00 0.00 C ATOM 907 O GLY A 59 -4.631 2.173 0.973 1.00 0.00 O ATOM 0 H GLY A 59 -0.873 1.663 2.368 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -2.908 2.620 3.015 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -2.710 3.910 1.845 1.00 0.00 H new ATOM 911 N VAL A 60 -2.714 1.270 0.181 1.00 0.00 N ATOM 912 CA VAL A 60 -3.380 0.465 -0.829 1.00 0.00 C ATOM 913 C VAL A 60 -4.046 -0.738 -0.157 1.00 0.00 C ATOM 914 O VAL A 60 -3.501 -1.307 0.787 1.00 0.00 O ATOM 915 CB VAL A 60 -2.384 0.065 -1.919 1.00 0.00 C ATOM 916 CG1 VAL A 60 -3.016 -0.921 -2.904 1.00 0.00 C ATOM 917 CG2 VAL A 60 -1.845 1.298 -2.648 1.00 0.00 C ATOM 0 H VAL A 60 -1.699 1.175 0.201 1.00 0.00 H new ATOM 0 HA VAL A 60 -4.165 1.040 -1.320 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.543 -0.434 -1.438 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.287 -1.189 -3.669 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -3.329 -1.818 -2.370 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.883 -0.459 -3.376 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.139 0.986 -3.418 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -2.672 1.837 -3.111 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -1.340 1.950 -1.935 1.00 0.00 H new ATOM 927 N PRO A 61 -5.247 -1.098 -0.685 1.00 0.00 N ATOM 928 CA PRO A 61 -5.993 -2.223 -0.148 1.00 0.00 C ATOM 929 C PRO A 61 -5.367 -3.552 -0.575 1.00 0.00 C ATOM 930 O PRO A 61 -4.813 -3.657 -1.668 1.00 0.00 O ATOM 931 CB PRO A 61 -7.410 -2.040 -0.667 1.00 0.00 C ATOM 932 CG PRO A 61 -7.301 -1.087 -1.847 1.00 0.00 C ATOM 933 CD PRO A 61 -5.923 -0.447 -1.804 1.00 0.00 C ATOM 0 HA PRO A 61 -5.983 -2.252 0.942 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -7.840 -2.994 -0.973 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.060 -1.631 0.107 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.444 -1.623 -2.785 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -8.078 -0.324 -1.795 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.384 -0.604 -2.738 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -5.991 0.630 -1.653 1.00 0.00 H new ATOM 941 N ARG A 62 -5.476 -4.533 0.309 1.00 0.00 N ATOM 942 CA ARG A 62 -4.927 -5.850 0.036 1.00 0.00 C ATOM 943 C ARG A 62 -5.432 -6.367 -1.312 1.00 0.00 C ATOM 944 O ARG A 62 -4.644 -6.587 -2.231 1.00 0.00 O ATOM 945 CB ARG A 62 -5.312 -6.845 1.133 1.00 0.00 C ATOM 946 CG ARG A 62 -4.629 -8.196 0.912 1.00 0.00 C ATOM 947 CD ARG A 62 -4.526 -8.979 2.223 1.00 0.00 C ATOM 948 NE ARG A 62 -5.190 -10.294 2.080 1.00 0.00 N ATOM 949 CZ ARG A 62 -5.530 -11.079 3.111 1.00 0.00 C ATOM 950 NH1 ARG A 62 -5.271 -10.688 4.366 1.00 0.00 N ATOM 951 NH2 ARG A 62 -6.128 -12.257 2.887 1.00 0.00 N ATOM 0 H ARG A 62 -5.936 -4.442 1.215 1.00 0.00 H new ATOM 0 HA ARG A 62 -3.841 -5.758 0.009 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -5.029 -6.445 2.107 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -6.394 -6.978 1.145 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -5.191 -8.777 0.181 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -3.633 -8.041 0.498 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -3.479 -9.118 2.492 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.990 -8.414 3.031 1.00 0.00 H new ATOM 0 HE ARG A 62 -5.402 -10.623 1.138 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.815 -9.792 4.537 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -5.530 -11.286 5.150 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -6.324 -12.556 1.932 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -6.387 -12.855 3.672 1.00 0.00 H new ATOM 965 N GLN A 63 -6.743 -6.546 -1.388 1.00 0.00 N ATOM 966 CA GLN A 63 -7.362 -7.032 -2.609 1.00 0.00 C ATOM 967 C GLN A 63 -6.718 -6.373 -3.830 1.00 0.00 C ATOM 968 O GLN A 63 -6.574 -7.003 -4.877 1.00 0.00 O ATOM 969 CB GLN A 63 -8.873 -6.794 -2.590 1.00 0.00 C ATOM 970 CG GLN A 63 -9.587 -7.722 -3.575 1.00 0.00 C ATOM 971 CD GLN A 63 -10.673 -6.970 -4.348 1.00 0.00 C ATOM 972 OE1 GLN A 63 -11.454 -6.213 -3.795 1.00 0.00 O ATOM 973 NE2 GLN A 63 -10.677 -7.220 -5.655 1.00 0.00 N ATOM 0 H GLN A 63 -7.393 -6.363 -0.624 1.00 0.00 H new ATOM 0 HA GLN A 63 -7.198 -8.108 -2.673 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -9.258 -6.960 -1.584 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -9.084 -5.755 -2.845 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -8.864 -8.143 -4.273 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -10.032 -8.558 -3.035 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -9.994 -7.865 -6.053 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -11.363 -6.767 -6.259 1.00 0.00 H new ATOM 982 N VAL A 64 -6.349 -5.112 -3.657 1.00 0.00 N ATOM 983 CA VAL A 64 -5.724 -4.361 -4.732 1.00 0.00 C ATOM 984 C VAL A 64 -4.272 -4.816 -4.889 1.00 0.00 C ATOM 985 O VAL A 64 -3.833 -5.132 -5.994 1.00 0.00 O ATOM 986 CB VAL A 64 -5.855 -2.860 -4.465 1.00 0.00 C ATOM 987 CG1 VAL A 64 -4.717 -2.084 -5.131 1.00 0.00 C ATOM 988 CG2 VAL A 64 -7.217 -2.338 -4.926 1.00 0.00 C ATOM 0 H VAL A 64 -6.471 -4.592 -2.788 1.00 0.00 H new ATOM 0 HA VAL A 64 -6.229 -4.555 -5.678 1.00 0.00 H new ATOM 0 HB VAL A 64 -5.783 -2.703 -3.389 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -4.834 -1.020 -4.926 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -3.762 -2.427 -4.734 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -4.744 -2.251 -6.208 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -7.284 -1.269 -4.725 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -7.331 -2.514 -5.996 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -8.008 -2.859 -4.386 1.00 0.00 H new ATOM 998 N LEU A 65 -3.566 -4.834 -3.768 1.00 0.00 N ATOM 999 CA LEU A 65 -2.172 -5.245 -3.768 1.00 0.00 C ATOM 1000 C LEU A 65 -2.045 -6.602 -4.462 1.00 0.00 C ATOM 1001 O LEU A 65 -1.006 -6.911 -5.043 1.00 0.00 O ATOM 1002 CB LEU A 65 -1.609 -5.226 -2.345 1.00 0.00 C ATOM 1003 CG LEU A 65 -0.093 -5.397 -2.222 1.00 0.00 C ATOM 1004 CD1 LEU A 65 0.345 -6.776 -2.719 1.00 0.00 C ATOM 1005 CD2 LEU A 65 0.646 -4.267 -2.941 1.00 0.00 C ATOM 0 H LEU A 65 -3.933 -4.571 -2.854 1.00 0.00 H new ATOM 0 HA LEU A 65 -1.566 -4.539 -4.336 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -1.887 -4.281 -1.878 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -2.092 -6.019 -1.774 1.00 0.00 H new ATOM 0 HG LEU A 65 0.174 -5.336 -1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.426 -6.872 -2.621 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.143 -7.549 -2.125 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.064 -6.892 -3.766 1.00 0.00 H new ATOM 0 HD21 LEU A 65 1.721 -4.412 -2.838 1.00 0.00 H new ATOM 0 HD22 LEU A 65 0.378 -4.272 -3.998 1.00 0.00 H new ATOM 0 HD23 LEU A 65 0.365 -3.310 -2.500 1.00 0.00 H new ATOM 1017 N LYS A 66 -3.117 -7.376 -4.380 1.00 0.00 N ATOM 1018 CA LYS A 66 -3.139 -8.693 -4.993 1.00 0.00 C ATOM 1019 C LYS A 66 -3.285 -8.543 -6.509 1.00 0.00 C ATOM 1020 O LYS A 66 -2.334 -8.771 -7.254 1.00 0.00 O ATOM 1021 CB LYS A 66 -4.222 -9.564 -4.354 1.00 0.00 C ATOM 1022 CG LYS A 66 -4.561 -10.760 -5.246 1.00 0.00 C ATOM 1023 CD LYS A 66 -5.368 -11.807 -4.476 1.00 0.00 C ATOM 1024 CE LYS A 66 -6.865 -11.497 -4.536 1.00 0.00 C ATOM 1025 NZ LYS A 66 -7.656 -12.748 -4.484 1.00 0.00 N ATOM 0 H LYS A 66 -3.977 -7.116 -3.898 1.00 0.00 H new ATOM 0 HA LYS A 66 -2.198 -9.212 -4.813 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -3.882 -9.917 -3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -5.118 -8.968 -4.182 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -5.130 -10.422 -6.112 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -3.642 -11.209 -5.623 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -5.181 -12.796 -4.894 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -5.040 -11.833 -3.437 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -7.142 -10.850 -3.704 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -7.093 -10.953 -5.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -8.670 -12.520 -4.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -7.404 -13.352 -5.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -7.451 -13.252 -3.598 1.00 0.00 H new ATOM 1039 N VAL A 67 -4.485 -8.159 -6.920 1.00 0.00 N ATOM 1040 CA VAL A 67 -4.769 -7.976 -8.333 1.00 0.00 C ATOM 1041 C VAL A 67 -3.663 -7.128 -8.965 1.00 0.00 C ATOM 1042 O VAL A 67 -3.163 -7.455 -10.040 1.00 0.00 O ATOM 1043 CB VAL A 67 -6.162 -7.370 -8.513 1.00 0.00 C ATOM 1044 CG1 VAL A 67 -7.247 -8.346 -8.052 1.00 0.00 C ATOM 1045 CG2 VAL A 67 -6.278 -6.034 -7.778 1.00 0.00 C ATOM 0 H VAL A 67 -5.272 -7.970 -6.299 1.00 0.00 H new ATOM 0 HA VAL A 67 -4.778 -8.937 -8.848 1.00 0.00 H new ATOM 0 HB VAL A 67 -6.311 -7.181 -9.576 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -8.228 -7.891 -8.190 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -7.186 -9.262 -8.639 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -7.101 -8.581 -6.998 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -7.278 -5.625 -7.922 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -6.099 -6.187 -6.714 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -5.540 -5.336 -8.173 1.00 0.00 H new ATOM 1055 N TRP A 68 -3.312 -6.056 -8.269 1.00 0.00 N ATOM 1056 CA TRP A 68 -2.274 -5.159 -8.749 1.00 0.00 C ATOM 1057 C TRP A 68 -1.175 -6.008 -9.390 1.00 0.00 C ATOM 1058 O TRP A 68 -0.909 -5.887 -10.585 1.00 0.00 O ATOM 1059 CB TRP A 68 -1.758 -4.265 -7.620 1.00 0.00 C ATOM 1060 CG TRP A 68 -0.673 -3.278 -8.055 1.00 0.00 C ATOM 1061 CD1 TRP A 68 -0.825 -2.009 -8.458 1.00 0.00 C ATOM 1062 CD2 TRP A 68 0.747 -3.532 -8.114 1.00 0.00 C ATOM 1063 NE1 TRP A 68 0.387 -1.429 -8.772 1.00 0.00 N ATOM 1064 CE2 TRP A 68 1.373 -2.384 -8.555 1.00 0.00 C ATOM 1065 CE3 TRP A 68 1.477 -4.692 -7.804 1.00 0.00 C ATOM 1066 CZ2 TRP A 68 2.759 -2.285 -8.727 1.00 0.00 C ATOM 1067 CZ3 TRP A 68 2.861 -4.577 -7.981 1.00 0.00 C ATOM 1068 CH2 TRP A 68 3.507 -3.429 -8.425 1.00 0.00 C ATOM 0 H TRP A 68 -3.728 -5.789 -7.377 1.00 0.00 H new ATOM 0 HA TRP A 68 -2.670 -4.477 -9.502 1.00 0.00 H new ATOM 0 HB2 TRP A 68 -2.595 -3.707 -7.200 1.00 0.00 H new ATOM 0 HB3 TRP A 68 -1.363 -4.895 -6.823 1.00 0.00 H new ATOM 0 HD1 TRP A 68 -1.777 -1.504 -8.528 1.00 0.00 H new ATOM 0 HE1 TRP A 68 0.532 -0.475 -9.103 1.00 0.00 H new ATOM 0 HE3 TRP A 68 1.008 -5.600 -7.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 3.226 -1.375 -9.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 3.469 -5.441 -7.757 1.00 0.00 H new ATOM 0 HH2 TRP A 68 4.581 -3.420 -8.536 1.00 0.00 H new ATOM 1079 N LEU A 69 -0.565 -6.849 -8.567 1.00 0.00 N ATOM 1080 CA LEU A 69 0.499 -7.718 -9.039 1.00 0.00 C ATOM 1081 C LEU A 69 0.092 -8.335 -10.379 1.00 0.00 C ATOM 1082 O LEU A 69 0.873 -8.336 -11.329 1.00 0.00 O ATOM 1083 CB LEU A 69 0.861 -8.752 -7.970 1.00 0.00 C ATOM 1084 CG LEU A 69 1.230 -8.193 -6.595 1.00 0.00 C ATOM 1085 CD1 LEU A 69 0.851 -9.175 -5.484 1.00 0.00 C ATOM 1086 CD2 LEU A 69 2.710 -7.808 -6.539 1.00 0.00 C ATOM 0 H LEU A 69 -0.788 -6.947 -7.576 1.00 0.00 H new ATOM 0 HA LEU A 69 1.409 -7.144 -9.215 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.017 -9.432 -7.850 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.699 -9.346 -8.336 1.00 0.00 H new ATOM 0 HG LEU A 69 0.654 -7.283 -6.431 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.124 -8.753 -4.517 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.223 -9.357 -5.510 1.00 0.00 H new ATOM 0 HD13 LEU A 69 1.382 -10.115 -5.633 1.00 0.00 H new ATOM 0 HD21 LEU A 69 2.946 -7.413 -5.551 1.00 0.00 H new ATOM 0 HD22 LEU A 69 3.323 -8.688 -6.734 1.00 0.00 H new ATOM 0 HD23 LEU A 69 2.917 -7.048 -7.292 1.00 0.00 H new