USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 506 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 Set 1.1: A 91 LYS NZ :NH3+ -131:sc= -0.02 (180deg=-0.237) USER MOD Set 1.2: A 95 ASN : amide:sc= -1.6 K(o=-1.6,f=-3.3!) USER MOD Set 2.1: A 56 MET CE :methyl 149:sc= -1.5 (180deg=-2.78!) USER MOD Set 2.2: A 85 GLN : amide:sc= -1.21 K(o=-2.7,f=-4.8!) USER MOD Single : A 27 THR OG1 : rot 28:sc= 0.0403 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 35 SER OG : rot 144:sc= 0.637 USER MOD Single : A 38 HIS :FLIP no HD1:sc= -2.01 F(o=-2.9!,f=-2) USER MOD Single : A 48 ASN : amide:sc=-0.00083 X(o=-0.00083,f=-0.14) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot -79:sc= 1.12 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 55 GLN : amide:sc= -0.0505 X(o=-0.051,f=-0.16) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= -0.143 X(o=-0.14,f=-0.34) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot 86:sc= 1.2 USER MOD Single : A 83 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 89 MET CE :methyl -155:sc= -1.46 (180deg=-1.79) USER MOD ----------------------------------------------------------------- ATOM 357 N THR A 27 0.785 15.218 6.130 1.00 0.00 N ATOM 358 CA THR A 27 -0.270 14.340 5.640 1.00 0.00 C ATOM 359 C THR A 27 -0.099 12.924 6.176 1.00 0.00 C ATOM 360 O THR A 27 0.937 12.291 5.966 1.00 0.00 O ATOM 361 CB THR A 27 -0.295 14.296 4.101 1.00 0.00 C ATOM 362 OG1 THR A 27 -0.541 15.605 3.577 1.00 0.00 O ATOM 363 CG2 THR A 27 -1.367 13.336 3.605 1.00 0.00 C ATOM 0 HA THR A 27 -1.214 14.749 5.999 1.00 0.00 H new ATOM 0 HB THR A 27 0.676 13.943 3.754 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.216 16.278 4.211 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.366 13.321 2.515 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.161 12.334 3.982 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.343 13.664 3.963 1.00 0.00 H new ATOM 371 N VAL A 28 -1.120 12.429 6.867 1.00 0.00 N ATOM 372 CA VAL A 28 -1.083 11.085 7.431 1.00 0.00 C ATOM 373 C VAL A 28 -2.211 10.223 6.874 1.00 0.00 C ATOM 374 O VAL A 28 -3.382 10.438 7.187 1.00 0.00 O ATOM 375 CB VAL A 28 -1.187 11.118 8.968 1.00 0.00 C ATOM 376 CG1 VAL A 28 -1.006 9.722 9.545 1.00 0.00 C ATOM 377 CG2 VAL A 28 -0.166 12.082 9.550 1.00 0.00 C ATOM 0 H VAL A 28 -1.984 12.939 7.050 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.124 10.650 7.148 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.181 11.471 9.241 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.083 9.765 10.631 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.780 9.063 9.152 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.025 9.337 9.265 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -0.254 12.093 10.636 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.838 11.762 9.270 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -0.349 13.084 9.161 1.00 0.00 H new ATOM 387 N SER A 29 -1.850 9.247 6.047 1.00 0.00 N ATOM 388 CA SER A 29 -2.831 8.354 5.444 1.00 0.00 C ATOM 389 C SER A 29 -2.427 6.896 5.630 1.00 0.00 C ATOM 390 O SER A 29 -1.245 6.580 5.772 1.00 0.00 O ATOM 391 CB SER A 29 -2.987 8.665 3.954 1.00 0.00 C ATOM 392 OG SER A 29 -3.766 9.832 3.756 1.00 0.00 O ATOM 0 H SER A 29 -0.885 9.055 5.779 1.00 0.00 H new ATOM 0 HA SER A 29 -3.786 8.514 5.944 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.004 8.799 3.502 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.457 7.820 3.450 1.00 0.00 H new ATOM 0 HG SER A 29 -3.850 10.010 2.796 1.00 0.00 H new ATOM 398 N SER A 30 -3.417 6.009 5.630 1.00 0.00 N ATOM 399 CA SER A 30 -3.166 4.583 5.803 1.00 0.00 C ATOM 400 C SER A 30 -3.624 3.797 4.578 1.00 0.00 C ATOM 401 O SER A 30 -4.502 4.238 3.837 1.00 0.00 O ATOM 402 CB SER A 30 -3.883 4.065 7.052 1.00 0.00 C ATOM 403 OG SER A 30 -3.543 4.836 8.191 1.00 0.00 O ATOM 0 H SER A 30 -4.400 6.253 5.512 1.00 0.00 H new ATOM 0 HA SER A 30 -2.092 4.441 5.923 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.961 4.097 6.896 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.616 3.022 7.222 1.00 0.00 H new ATOM 0 HG SER A 30 -4.015 4.486 8.975 1.00 0.00 H new ATOM 409 N VAL A 31 -3.022 2.631 4.372 1.00 0.00 N ATOM 410 CA VAL A 31 -3.367 1.781 3.238 1.00 0.00 C ATOM 411 C VAL A 31 -3.873 0.421 3.703 1.00 0.00 C ATOM 412 O VAL A 31 -3.166 -0.312 4.394 1.00 0.00 O ATOM 413 CB VAL A 31 -2.161 1.576 2.303 1.00 0.00 C ATOM 414 CG1 VAL A 31 -2.476 0.527 1.248 1.00 0.00 C ATOM 415 CG2 VAL A 31 -1.759 2.893 1.655 1.00 0.00 C ATOM 0 H VAL A 31 -2.292 2.252 4.976 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.159 2.291 2.690 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.320 1.218 2.896 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.612 0.396 0.596 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.711 -0.420 1.735 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.331 0.852 0.656 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.905 2.729 0.998 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.595 3.283 1.074 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.489 3.612 2.429 1.00 0.00 H new ATOM 425 N ALA A 32 -5.102 0.090 3.320 1.00 0.00 N ATOM 426 CA ALA A 32 -5.702 -1.184 3.697 1.00 0.00 C ATOM 427 C ALA A 32 -4.828 -2.353 3.256 1.00 0.00 C ATOM 428 O ALA A 32 -4.794 -2.706 2.078 1.00 0.00 O ATOM 429 CB ALA A 32 -7.095 -1.308 3.098 1.00 0.00 C ATOM 0 H ALA A 32 -5.701 0.686 2.749 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.782 -1.214 4.784 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.532 -2.264 3.387 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.723 -0.496 3.466 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -7.030 -1.253 2.011 1.00 0.00 H new ATOM 435 N ALA A 33 -4.124 -2.952 4.212 1.00 0.00 N ATOM 436 CA ALA A 33 -3.250 -4.082 3.921 1.00 0.00 C ATOM 437 C ALA A 33 -3.359 -5.151 5.004 1.00 0.00 C ATOM 438 O ALA A 33 -3.521 -4.855 6.188 1.00 0.00 O ATOM 439 CB ALA A 33 -1.810 -3.615 3.781 1.00 0.00 C ATOM 0 H ALA A 33 -4.142 -2.674 5.193 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.569 -4.523 2.977 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.170 -4.470 3.564 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -1.739 -2.893 2.968 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.487 -3.147 4.711 1.00 0.00 H new ATOM 445 N PRO A 34 -3.269 -6.424 4.591 1.00 0.00 N ATOM 446 CA PRO A 34 -3.356 -7.562 5.511 1.00 0.00 C ATOM 447 C PRO A 34 -2.135 -7.668 6.418 1.00 0.00 C ATOM 448 O PRO A 34 -1.215 -6.853 6.336 1.00 0.00 O ATOM 449 CB PRO A 34 -3.431 -8.771 4.573 1.00 0.00 C ATOM 450 CG PRO A 34 -2.771 -8.317 3.317 1.00 0.00 C ATOM 451 CD PRO A 34 -3.076 -6.850 3.195 1.00 0.00 C ATOM 0 HA PRO A 34 -4.207 -7.476 6.187 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.920 -9.635 4.999 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.464 -9.069 4.392 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.696 -8.490 3.357 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.150 -8.867 2.456 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.259 -6.308 2.719 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -3.968 -6.674 2.594 1.00 0.00 H new ATOM 459 N SER A 35 -2.131 -8.676 7.284 1.00 0.00 N ATOM 460 CA SER A 35 -1.025 -8.886 8.210 1.00 0.00 C ATOM 461 C SER A 35 -0.446 -10.290 8.056 1.00 0.00 C ATOM 462 O SER A 35 0.669 -10.565 8.497 1.00 0.00 O ATOM 463 CB SER A 35 -1.489 -8.670 9.651 1.00 0.00 C ATOM 464 OG SER A 35 -2.490 -9.606 10.011 1.00 0.00 O ATOM 0 H SER A 35 -2.883 -9.361 7.364 1.00 0.00 H new ATOM 0 HA SER A 35 -0.245 -8.162 7.975 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.639 -8.763 10.328 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.876 -7.657 9.764 1.00 0.00 H new ATOM 0 HG SER A 35 -2.377 -9.861 10.951 1.00 0.00 H new ATOM 470 N TRP A 36 -1.213 -11.173 7.426 1.00 0.00 N ATOM 471 CA TRP A 36 -0.777 -12.548 7.213 1.00 0.00 C ATOM 472 C TRP A 36 0.443 -12.598 6.301 1.00 0.00 C ATOM 473 O TRP A 36 1.139 -13.612 6.232 1.00 0.00 O ATOM 474 CB TRP A 36 -1.913 -13.378 6.612 1.00 0.00 C ATOM 475 CG TRP A 36 -2.427 -12.828 5.315 1.00 0.00 C ATOM 476 CD1 TRP A 36 -3.453 -11.942 5.149 1.00 0.00 C ATOM 477 CD2 TRP A 36 -1.940 -13.132 4.004 1.00 0.00 C ATOM 478 NE1 TRP A 36 -3.633 -11.676 3.813 1.00 0.00 N ATOM 479 CE2 TRP A 36 -2.717 -12.392 3.090 1.00 0.00 C ATOM 480 CE3 TRP A 36 -0.923 -13.954 3.512 1.00 0.00 C ATOM 481 CZ2 TRP A 36 -2.506 -12.453 1.714 1.00 0.00 C ATOM 482 CZ3 TRP A 36 -0.715 -14.013 2.147 1.00 0.00 C ATOM 483 CH2 TRP A 36 -1.504 -13.267 1.261 1.00 0.00 C ATOM 0 H TRP A 36 -2.139 -10.961 7.054 1.00 0.00 H new ATOM 0 HA TRP A 36 -0.501 -12.969 8.180 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -1.564 -14.398 6.453 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -2.734 -13.430 7.327 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -4.037 -11.513 5.950 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -4.335 -11.047 3.423 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -0.310 -14.533 4.187 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -3.112 -11.878 1.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.069 -14.645 1.756 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.317 -13.336 0.199 1.00 0.00 H new ATOM 494 N LEU A 37 0.698 -11.498 5.601 1.00 0.00 N ATOM 495 CA LEU A 37 1.836 -11.416 4.693 1.00 0.00 C ATOM 496 C LEU A 37 2.855 -10.392 5.184 1.00 0.00 C ATOM 497 O LEU A 37 3.584 -9.796 4.392 1.00 0.00 O ATOM 498 CB LEU A 37 1.365 -11.048 3.284 1.00 0.00 C ATOM 499 CG LEU A 37 0.331 -9.924 3.196 1.00 0.00 C ATOM 500 CD1 LEU A 37 0.998 -8.569 3.369 1.00 0.00 C ATOM 501 CD2 LEU A 37 -0.414 -9.989 1.871 1.00 0.00 C ATOM 0 H LEU A 37 0.132 -10.651 5.645 1.00 0.00 H new ATOM 0 HA LEU A 37 2.317 -12.394 4.666 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.236 -10.761 2.694 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.944 -11.939 2.818 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.390 -10.055 4.003 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.246 -7.782 3.303 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.485 -8.525 4.343 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.742 -8.427 2.585 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.146 -9.182 1.825 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.295 -9.883 1.050 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.925 -10.948 1.788 1.00 0.00 H new ATOM 513 N HIS A 38 2.899 -10.194 6.499 1.00 0.00 N ATOM 514 CA HIS A 38 3.829 -9.244 7.097 1.00 0.00 C ATOM 515 C HIS A 38 5.271 -9.616 6.769 1.00 0.00 C ATOM 516 O HIS A 38 6.007 -8.827 6.175 1.00 0.00 O ATOM 517 CB HIS A 38 3.635 -9.193 8.612 1.00 0.00 C ATOM 518 CG HIS A 38 2.633 -8.170 9.054 1.00 0.00 C ATOM 519 ND1 HIS A 38 1.961 -7.229 8.351 1.00 0.00 N flip ATOM 520 CD2 HIS A 38 2.222 -8.037 10.363 1.00 0.00 C flip ATOM 521 CE1 HIS A 38 1.162 -6.551 9.240 1.00 0.00 C flip ATOM 522 NE2 HIS A 38 1.338 -7.057 10.447 1.00 0.00 N flip ATOM 0 H HIS A 38 2.302 -10.679 7.169 1.00 0.00 H new ATOM 0 HA HIS A 38 3.623 -8.259 6.679 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.318 -10.175 8.963 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.593 -8.979 9.086 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.568 -8.639 11.190 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.498 -5.736 8.992 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.872 -6.745 11.299 1.00 0.00 H new ATOM 530 N ARG A 39 5.670 -10.821 7.162 1.00 0.00 N ATOM 531 CA ARG A 39 7.025 -11.297 6.912 1.00 0.00 C ATOM 532 C ARG A 39 7.316 -11.348 5.415 1.00 0.00 C ATOM 533 O ARG A 39 8.464 -11.512 4.999 1.00 0.00 O ATOM 534 CB ARG A 39 7.224 -12.683 7.528 1.00 0.00 C ATOM 535 CG ARG A 39 8.226 -13.545 6.778 1.00 0.00 C ATOM 536 CD ARG A 39 8.659 -14.746 7.606 1.00 0.00 C ATOM 537 NE ARG A 39 9.267 -15.788 6.784 1.00 0.00 N ATOM 538 CZ ARG A 39 10.077 -16.724 7.264 1.00 0.00 C ATOM 539 NH1 ARG A 39 10.375 -16.748 8.555 1.00 0.00 N ATOM 540 NH2 ARG A 39 10.591 -17.638 6.452 1.00 0.00 N ATOM 0 H ARG A 39 5.074 -11.486 7.655 1.00 0.00 H new ATOM 0 HA ARG A 39 7.720 -10.597 7.376 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.557 -12.568 8.560 1.00 0.00 H new ATOM 0 HB3 ARG A 39 6.264 -13.199 7.558 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.784 -13.887 5.842 1.00 0.00 H new ATOM 0 HG3 ARG A 39 9.099 -12.947 6.518 1.00 0.00 H new ATOM 0 HD2 ARG A 39 9.370 -14.424 8.367 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.795 -15.156 8.130 1.00 0.00 H new ATOM 0 HE ARG A 39 9.058 -15.797 5.786 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.982 -16.046 9.182 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.998 -17.468 8.921 1.00 0.00 H new ATOM 0 HH21 ARG A 39 10.364 -17.622 5.458 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.213 -18.357 6.822 1.00 0.00 H new ATOM 554 N PHE A 40 6.269 -11.206 4.609 1.00 0.00 N ATOM 555 CA PHE A 40 6.411 -11.239 3.158 1.00 0.00 C ATOM 556 C PHE A 40 6.506 -9.825 2.590 1.00 0.00 C ATOM 557 O PHE A 40 7.235 -9.579 1.629 1.00 0.00 O ATOM 558 CB PHE A 40 5.231 -11.976 2.524 1.00 0.00 C ATOM 559 CG PHE A 40 5.581 -12.681 1.245 1.00 0.00 C ATOM 560 CD1 PHE A 40 6.054 -11.971 0.154 1.00 0.00 C ATOM 561 CD2 PHE A 40 5.437 -14.055 1.135 1.00 0.00 C ATOM 562 CE1 PHE A 40 6.376 -12.617 -1.025 1.00 0.00 C ATOM 563 CE2 PHE A 40 5.757 -14.708 -0.041 1.00 0.00 C ATOM 564 CZ PHE A 40 6.229 -13.988 -1.122 1.00 0.00 C ATOM 0 H PHE A 40 5.313 -11.067 4.936 1.00 0.00 H new ATOM 0 HA PHE A 40 7.332 -11.772 2.920 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.843 -12.704 3.236 1.00 0.00 H new ATOM 0 HB3 PHE A 40 4.430 -11.263 2.329 1.00 0.00 H new ATOM 0 HD1 PHE A 40 6.173 -10.900 0.225 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.071 -14.622 1.978 1.00 0.00 H new ATOM 0 HE1 PHE A 40 6.742 -12.051 -1.869 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.638 -15.779 -0.115 1.00 0.00 H new ATOM 0 HZ PHE A 40 6.483 -14.496 -2.041 1.00 0.00 H new ATOM 574 N ILE A 41 5.764 -8.901 3.191 1.00 0.00 N ATOM 575 CA ILE A 41 5.766 -7.513 2.747 1.00 0.00 C ATOM 576 C ILE A 41 7.057 -6.808 3.146 1.00 0.00 C ATOM 577 O ILE A 41 7.442 -5.806 2.544 1.00 0.00 O ATOM 578 CB ILE A 41 4.569 -6.736 3.325 1.00 0.00 C ATOM 579 CG1 ILE A 41 4.153 -5.613 2.373 1.00 0.00 C ATOM 580 CG2 ILE A 41 4.916 -6.173 4.696 1.00 0.00 C ATOM 581 CD1 ILE A 41 2.741 -5.120 2.600 1.00 0.00 C ATOM 0 H ILE A 41 5.154 -9.089 3.987 1.00 0.00 H new ATOM 0 HA ILE A 41 5.687 -7.530 1.660 1.00 0.00 H new ATOM 0 HB ILE A 41 3.729 -7.422 3.436 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.844 -4.777 2.486 1.00 0.00 H new ATOM 0 HG13 ILE A 41 4.245 -5.966 1.346 1.00 0.00 H new ATOM 0 HG21 ILE A 41 4.060 -5.626 5.092 1.00 0.00 H new ATOM 0 HG22 ILE A 41 5.169 -6.990 5.372 1.00 0.00 H new ATOM 0 HG23 ILE A 41 5.768 -5.499 4.607 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.515 -4.325 1.890 1.00 0.00 H new ATOM 0 HD12 ILE A 41 2.041 -5.943 2.458 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.648 -4.736 3.616 1.00 0.00 H new ATOM 593 N ILE A 42 7.724 -7.340 4.166 1.00 0.00 N ATOM 594 CA ILE A 42 8.973 -6.764 4.646 1.00 0.00 C ATOM 595 C ILE A 42 10.170 -7.355 3.908 1.00 0.00 C ATOM 596 O ILE A 42 11.041 -6.628 3.432 1.00 0.00 O ATOM 597 CB ILE A 42 9.155 -6.989 6.158 1.00 0.00 C ATOM 598 CG1 ILE A 42 7.985 -6.375 6.930 1.00 0.00 C ATOM 599 CG2 ILE A 42 10.475 -6.398 6.628 1.00 0.00 C ATOM 600 CD1 ILE A 42 8.093 -6.550 8.430 1.00 0.00 C ATOM 0 H ILE A 42 7.419 -8.169 4.675 1.00 0.00 H new ATOM 0 HA ILE A 42 8.920 -5.693 4.451 1.00 0.00 H new ATOM 0 HB ILE A 42 9.172 -8.062 6.351 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.926 -5.311 6.700 1.00 0.00 H new ATOM 0 HG13 ILE A 42 7.055 -6.828 6.585 1.00 0.00 H new ATOM 0 HG21 ILE A 42 10.588 -6.566 7.699 1.00 0.00 H new ATOM 0 HG22 ILE A 42 11.298 -6.877 6.097 1.00 0.00 H new ATOM 0 HG23 ILE A 42 10.487 -5.327 6.425 1.00 0.00 H new ATOM 0 HD11 ILE A 42 7.230 -6.091 8.913 1.00 0.00 H new ATOM 0 HD12 ILE A 42 8.121 -7.613 8.671 1.00 0.00 H new ATOM 0 HD13 ILE A 42 9.006 -6.073 8.787 1.00 0.00 H new ATOM 612 N GLY A 43 10.204 -8.681 3.815 1.00 0.00 N ATOM 613 CA GLY A 43 11.297 -9.349 3.131 1.00 0.00 C ATOM 614 C GLY A 43 12.171 -10.146 4.079 1.00 0.00 C ATOM 615 O GLY A 43 11.833 -10.322 5.249 1.00 0.00 O ATOM 0 H GLY A 43 9.495 -9.304 4.201 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.892 -10.014 2.368 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.907 -8.607 2.616 1.00 0.00 H new ATOM 687 N ASN A 48 11.916 -4.891 0.446 1.00 0.00 N ATOM 688 CA ASN A 48 10.718 -4.175 0.022 1.00 0.00 C ATOM 689 C ASN A 48 10.616 -2.823 0.724 1.00 0.00 C ATOM 690 O ASN A 48 10.361 -1.800 0.089 1.00 0.00 O ATOM 691 CB ASN A 48 9.469 -5.010 0.316 1.00 0.00 C ATOM 692 CG ASN A 48 9.174 -6.013 -0.782 1.00 0.00 C ATOM 693 OD1 ASN A 48 9.042 -5.650 -1.952 1.00 0.00 O ATOM 694 ND2 ASN A 48 9.069 -7.283 -0.410 1.00 0.00 N ATOM 0 HA ASN A 48 10.788 -4.003 -1.052 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.602 -5.538 1.261 1.00 0.00 H new ATOM 0 HB3 ASN A 48 8.612 -4.347 0.439 1.00 0.00 H new ATOM 0 HD21 ASN A 48 8.872 -8.003 -1.105 1.00 0.00 H new ATOM 0 HD22 ASN A 48 9.186 -7.539 0.571 1.00 0.00 H new ATOM 701 N LEU A 49 10.817 -2.829 2.037 1.00 0.00 N ATOM 702 CA LEU A 49 10.748 -1.603 2.826 1.00 0.00 C ATOM 703 C LEU A 49 12.013 -0.769 2.647 1.00 0.00 C ATOM 704 O LEU A 49 11.948 0.404 2.279 1.00 0.00 O ATOM 705 CB LEU A 49 10.548 -1.937 4.306 1.00 0.00 C ATOM 706 CG LEU A 49 9.110 -2.220 4.742 1.00 0.00 C ATOM 707 CD1 LEU A 49 9.090 -3.152 5.942 1.00 0.00 C ATOM 708 CD2 LEU A 49 8.384 -0.921 5.060 1.00 0.00 C ATOM 0 H LEU A 49 11.029 -3.668 2.578 1.00 0.00 H new ATOM 0 HA LEU A 49 9.898 -1.020 2.473 1.00 0.00 H new ATOM 0 HB2 LEU A 49 11.158 -2.808 4.547 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.930 -1.107 4.900 1.00 0.00 H new ATOM 0 HG LEU A 49 8.591 -2.711 3.919 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.058 -3.342 6.238 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.571 -4.094 5.679 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.626 -2.690 6.771 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.362 -1.141 5.369 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.903 -0.402 5.866 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.367 -0.287 4.173 1.00 0.00 H new ATOM 720 N ALA A 50 13.162 -1.383 2.908 1.00 0.00 N ATOM 721 CA ALA A 50 14.442 -0.699 2.772 1.00 0.00 C ATOM 722 C ALA A 50 14.505 0.093 1.471 1.00 0.00 C ATOM 723 O ALA A 50 15.040 1.202 1.432 1.00 0.00 O ATOM 724 CB ALA A 50 15.585 -1.701 2.839 1.00 0.00 C ATOM 0 H ALA A 50 13.233 -2.353 3.215 1.00 0.00 H new ATOM 0 HA ALA A 50 14.541 0.004 3.599 1.00 0.00 H new ATOM 0 HB1 ALA A 50 16.535 -1.177 2.736 1.00 0.00 H new ATOM 0 HB2 ALA A 50 15.559 -2.219 3.797 1.00 0.00 H new ATOM 0 HB3 ALA A 50 15.481 -2.426 2.031 1.00 0.00 H new ATOM 730 N LYS A 51 13.956 -0.481 0.406 1.00 0.00 N ATOM 731 CA LYS A 51 13.949 0.171 -0.898 1.00 0.00 C ATOM 732 C LYS A 51 13.073 1.418 -0.877 1.00 0.00 C ATOM 733 O LYS A 51 13.541 2.522 -1.159 1.00 0.00 O ATOM 734 CB LYS A 51 13.451 -0.798 -1.973 1.00 0.00 C ATOM 735 CG LYS A 51 14.559 -1.613 -2.618 1.00 0.00 C ATOM 736 CD LYS A 51 14.183 -2.049 -4.025 1.00 0.00 C ATOM 737 CE LYS A 51 15.393 -2.562 -4.791 1.00 0.00 C ATOM 738 NZ LYS A 51 15.163 -2.553 -6.262 1.00 0.00 N ATOM 0 H LYS A 51 13.509 -1.398 0.421 1.00 0.00 H new ATOM 0 HA LYS A 51 14.971 0.470 -1.133 1.00 0.00 H new ATOM 0 HB2 LYS A 51 12.723 -1.477 -1.529 1.00 0.00 H new ATOM 0 HB3 LYS A 51 12.930 -0.233 -2.746 1.00 0.00 H new ATOM 0 HG2 LYS A 51 15.474 -1.022 -2.651 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.769 -2.491 -2.008 1.00 0.00 H new ATOM 0 HD2 LYS A 51 13.425 -2.830 -3.975 1.00 0.00 H new ATOM 0 HD3 LYS A 51 13.740 -1.210 -4.561 1.00 0.00 H new ATOM 0 HE2 LYS A 51 16.260 -1.945 -4.555 1.00 0.00 H new ATOM 0 HE3 LYS A 51 15.625 -3.576 -4.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 16.010 -2.910 -6.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 14.351 -3.162 -6.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 14.966 -1.581 -6.577 1.00 0.00 H new ATOM 752 N ILE A 52 11.800 1.236 -0.542 1.00 0.00 N ATOM 753 CA ILE A 52 10.860 2.349 -0.482 1.00 0.00 C ATOM 754 C ILE A 52 11.380 3.461 0.422 1.00 0.00 C ATOM 755 O ILE A 52 11.508 4.611 0.000 1.00 0.00 O ATOM 756 CB ILE A 52 9.479 1.892 0.027 1.00 0.00 C ATOM 757 CG1 ILE A 52 8.932 0.769 -0.856 1.00 0.00 C ATOM 758 CG2 ILE A 52 8.513 3.067 0.060 1.00 0.00 C ATOM 759 CD1 ILE A 52 7.837 -0.039 -0.195 1.00 0.00 C ATOM 0 H ILE A 52 11.396 0.329 -0.308 1.00 0.00 H new ATOM 0 HA ILE A 52 10.757 2.730 -1.498 1.00 0.00 H new ATOM 0 HB ILE A 52 9.589 1.509 1.041 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.547 1.199 -1.781 1.00 0.00 H new ATOM 0 HG13 ILE A 52 9.750 0.102 -1.130 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.542 2.729 0.421 1.00 0.00 H new ATOM 0 HG22 ILE A 52 8.900 3.838 0.726 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.404 3.477 -0.944 1.00 0.00 H new ATOM 0 HD11 ILE A 52 7.496 -0.817 -0.878 1.00 0.00 H new ATOM 0 HD12 ILE A 52 8.223 -0.498 0.715 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.002 0.616 0.055 1.00 0.00 H new ATOM 771 N THR A 53 11.682 3.111 1.668 1.00 0.00 N ATOM 772 CA THR A 53 12.190 4.079 2.632 1.00 0.00 C ATOM 773 C THR A 53 13.483 4.719 2.140 1.00 0.00 C ATOM 774 O THR A 53 13.738 5.896 2.394 1.00 0.00 O ATOM 775 CB THR A 53 12.445 3.425 4.003 1.00 0.00 C ATOM 776 OG1 THR A 53 13.184 2.210 3.837 1.00 0.00 O ATOM 777 CG2 THR A 53 11.132 3.133 4.715 1.00 0.00 C ATOM 0 H THR A 53 11.584 2.164 2.033 1.00 0.00 H new ATOM 0 HA THR A 53 11.425 4.848 2.740 1.00 0.00 H new ATOM 0 HB THR A 53 13.023 4.121 4.611 1.00 0.00 H new ATOM 0 HG1 THR A 53 12.578 1.495 3.549 1.00 0.00 H new ATOM 0 HG21 THR A 53 11.337 2.671 5.681 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.585 4.064 4.866 1.00 0.00 H new ATOM 0 HG23 THR A 53 10.532 2.454 4.108 1.00 0.00 H new ATOM 785 N GLN A 54 14.293 3.937 1.433 1.00 0.00 N ATOM 786 CA GLN A 54 15.560 4.430 0.905 1.00 0.00 C ATOM 787 C GLN A 54 15.334 5.598 -0.050 1.00 0.00 C ATOM 788 O GLN A 54 16.011 6.621 0.036 1.00 0.00 O ATOM 789 CB GLN A 54 16.309 3.306 0.188 1.00 0.00 C ATOM 790 CG GLN A 54 17.496 3.791 -0.630 1.00 0.00 C ATOM 791 CD GLN A 54 18.518 2.699 -0.879 1.00 0.00 C ATOM 792 OE1 GLN A 54 18.178 1.517 -0.938 1.00 0.00 O ATOM 793 NE2 GLN A 54 19.778 3.091 -1.027 1.00 0.00 N ATOM 0 H GLN A 54 14.095 2.961 1.213 1.00 0.00 H new ATOM 0 HA GLN A 54 16.162 4.781 1.743 1.00 0.00 H new ATOM 0 HB2 GLN A 54 16.658 2.584 0.927 1.00 0.00 H new ATOM 0 HB3 GLN A 54 15.616 2.780 -0.469 1.00 0.00 H new ATOM 0 HG2 GLN A 54 17.141 4.176 -1.586 1.00 0.00 H new ATOM 0 HG3 GLN A 54 17.976 4.621 -0.111 1.00 0.00 H new ATOM 0 HE21 GLN A 54 20.014 4.082 -0.970 1.00 0.00 H new ATOM 0 HE22 GLN A 54 20.510 2.401 -1.197 1.00 0.00 H new ATOM 802 N GLN A 55 14.379 5.434 -0.961 1.00 0.00 N ATOM 803 CA GLN A 55 14.065 6.474 -1.933 1.00 0.00 C ATOM 804 C GLN A 55 13.208 7.568 -1.303 1.00 0.00 C ATOM 805 O GLN A 55 13.325 8.741 -1.656 1.00 0.00 O ATOM 806 CB GLN A 55 13.341 5.873 -3.139 1.00 0.00 C ATOM 807 CG GLN A 55 12.987 6.896 -4.207 1.00 0.00 C ATOM 808 CD GLN A 55 14.210 7.563 -4.804 1.00 0.00 C ATOM 809 OE1 GLN A 55 15.188 6.898 -5.149 1.00 0.00 O ATOM 810 NE2 GLN A 55 14.163 8.884 -4.929 1.00 0.00 N ATOM 0 H GLN A 55 13.810 4.591 -1.046 1.00 0.00 H new ATOM 0 HA GLN A 55 15.002 6.919 -2.266 1.00 0.00 H new ATOM 0 HB2 GLN A 55 13.969 5.100 -3.582 1.00 0.00 H new ATOM 0 HB3 GLN A 55 12.428 5.385 -2.798 1.00 0.00 H new ATOM 0 HG2 GLN A 55 12.421 6.407 -5.000 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.337 7.657 -3.775 1.00 0.00 H new ATOM 0 HE21 GLN A 55 13.333 9.395 -4.630 1.00 0.00 H new ATOM 0 HE22 GLN A 55 14.957 9.387 -5.324 1.00 0.00 H new ATOM 819 N MET A 56 12.348 7.174 -0.371 1.00 0.00 N ATOM 820 CA MET A 56 11.471 8.122 0.309 1.00 0.00 C ATOM 821 C MET A 56 11.616 8.008 1.823 1.00 0.00 C ATOM 822 O MET A 56 10.784 7.411 2.506 1.00 0.00 O ATOM 823 CB MET A 56 10.015 7.884 -0.096 1.00 0.00 C ATOM 824 CG MET A 56 9.734 8.188 -1.558 1.00 0.00 C ATOM 825 SD MET A 56 10.118 6.799 -2.642 1.00 0.00 S ATOM 826 CE MET A 56 8.513 6.012 -2.764 1.00 0.00 C ATOM 0 H MET A 56 12.239 6.206 -0.069 1.00 0.00 H new ATOM 0 HA MET A 56 11.764 9.128 0.009 1.00 0.00 H new ATOM 0 HB2 MET A 56 9.755 6.845 0.107 1.00 0.00 H new ATOM 0 HB3 MET A 56 9.368 8.502 0.526 1.00 0.00 H new ATOM 0 HG2 MET A 56 8.684 8.455 -1.674 1.00 0.00 H new ATOM 0 HG3 MET A 56 10.319 9.055 -1.864 1.00 0.00 H new ATOM 0 HE1 MET A 56 8.415 5.534 -3.739 1.00 0.00 H new ATOM 0 HE2 MET A 56 8.415 5.261 -1.980 1.00 0.00 H new ATOM 0 HE3 MET A 56 7.730 6.762 -2.648 1.00 0.00 H new ATOM 836 N PRO A 57 12.698 8.590 2.361 1.00 0.00 N ATOM 837 CA PRO A 57 12.977 8.567 3.800 1.00 0.00 C ATOM 838 C PRO A 57 11.998 9.425 4.594 1.00 0.00 C ATOM 839 O PRO A 57 11.772 9.191 5.782 1.00 0.00 O ATOM 840 CB PRO A 57 14.392 9.141 3.897 1.00 0.00 C ATOM 841 CG PRO A 57 14.540 9.990 2.681 1.00 0.00 C ATOM 842 CD PRO A 57 13.732 9.318 1.605 1.00 0.00 C ATOM 0 HA PRO A 57 12.880 7.565 4.218 1.00 0.00 H new ATOM 0 HB2 PRO A 57 14.520 9.727 4.807 1.00 0.00 H new ATOM 0 HB3 PRO A 57 15.140 8.349 3.920 1.00 0.00 H new ATOM 0 HG2 PRO A 57 14.179 11.002 2.865 1.00 0.00 H new ATOM 0 HG3 PRO A 57 15.587 10.073 2.388 1.00 0.00 H new ATOM 0 HD2 PRO A 57 13.293 10.043 0.920 1.00 0.00 H new ATOM 0 HD3 PRO A 57 14.343 8.642 1.006 1.00 0.00 H new ATOM 850 N LYS A 58 11.418 10.420 3.931 1.00 0.00 N ATOM 851 CA LYS A 58 10.461 11.313 4.574 1.00 0.00 C ATOM 852 C LYS A 58 9.177 10.570 4.929 1.00 0.00 C ATOM 853 O LYS A 58 8.513 10.895 5.914 1.00 0.00 O ATOM 854 CB LYS A 58 10.142 12.497 3.657 1.00 0.00 C ATOM 855 CG LYS A 58 11.206 13.581 3.670 1.00 0.00 C ATOM 856 CD LYS A 58 10.612 14.949 3.378 1.00 0.00 C ATOM 857 CE LYS A 58 10.181 15.653 4.656 1.00 0.00 C ATOM 858 NZ LYS A 58 11.275 16.490 5.224 1.00 0.00 N ATOM 0 H LYS A 58 11.594 10.628 2.948 1.00 0.00 H new ATOM 0 HA LYS A 58 10.910 11.685 5.495 1.00 0.00 H new ATOM 0 HB2 LYS A 58 10.019 12.133 2.637 1.00 0.00 H new ATOM 0 HB3 LYS A 58 9.189 12.932 3.957 1.00 0.00 H new ATOM 0 HG2 LYS A 58 11.698 13.597 4.642 1.00 0.00 H new ATOM 0 HG3 LYS A 58 11.971 13.350 2.929 1.00 0.00 H new ATOM 0 HD2 LYS A 58 11.346 15.561 2.854 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.754 14.840 2.714 1.00 0.00 H new ATOM 0 HE2 LYS A 58 9.313 16.280 4.450 1.00 0.00 H new ATOM 0 HE3 LYS A 58 9.871 14.912 5.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 10.942 16.953 6.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 12.094 15.888 5.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 11.554 17.214 4.531 1.00 0.00 H new ATOM 872 N VAL A 59 8.834 9.572 4.122 1.00 0.00 N ATOM 873 CA VAL A 59 7.631 8.781 4.353 1.00 0.00 C ATOM 874 C VAL A 59 7.877 7.698 5.397 1.00 0.00 C ATOM 875 O VAL A 59 8.728 6.827 5.215 1.00 0.00 O ATOM 876 CB VAL A 59 7.134 8.122 3.053 1.00 0.00 C ATOM 877 CG1 VAL A 59 5.881 7.301 3.315 1.00 0.00 C ATOM 878 CG2 VAL A 59 6.877 9.177 1.986 1.00 0.00 C ATOM 0 H VAL A 59 9.372 9.292 3.302 1.00 0.00 H new ATOM 0 HA VAL A 59 6.867 9.467 4.719 1.00 0.00 H new ATOM 0 HB VAL A 59 7.910 7.449 2.688 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.545 6.843 2.385 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.103 6.521 4.044 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.096 7.949 3.705 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.526 8.694 1.074 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.120 9.876 2.341 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.801 9.717 1.778 1.00 0.00 H new ATOM 888 N HIS A 60 7.126 7.757 6.492 1.00 0.00 N ATOM 889 CA HIS A 60 7.261 6.780 7.566 1.00 0.00 C ATOM 890 C HIS A 60 6.230 5.665 7.420 1.00 0.00 C ATOM 891 O HIS A 60 5.025 5.918 7.416 1.00 0.00 O ATOM 892 CB HIS A 60 7.105 7.461 8.926 1.00 0.00 C ATOM 893 CG HIS A 60 8.393 7.976 9.490 1.00 0.00 C ATOM 894 ND1 HIS A 60 9.570 7.259 9.453 1.00 0.00 N ATOM 895 CD2 HIS A 60 8.685 9.145 10.107 1.00 0.00 C ATOM 896 CE1 HIS A 60 10.531 7.964 10.024 1.00 0.00 C ATOM 897 NE2 HIS A 60 10.020 9.114 10.428 1.00 0.00 N ATOM 0 H HIS A 60 6.417 8.471 6.659 1.00 0.00 H new ATOM 0 HA HIS A 60 8.256 6.340 7.501 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.403 8.289 8.830 1.00 0.00 H new ATOM 0 HB3 HIS A 60 6.667 6.753 9.630 1.00 0.00 H new ATOM 0 HD2 HIS A 60 7.996 9.952 10.309 1.00 0.00 H new ATOM 0 HE1 HIS A 60 11.559 7.653 10.141 1.00 0.00 H new ATOM 0 HE2 HIS A 60 10.534 9.857 10.901 1.00 0.00 H new ATOM 905 N ILE A 61 6.712 4.433 7.299 1.00 0.00 N ATOM 906 CA ILE A 61 5.831 3.280 7.153 1.00 0.00 C ATOM 907 C ILE A 61 5.743 2.488 8.453 1.00 0.00 C ATOM 908 O ILE A 61 6.753 2.018 8.973 1.00 0.00 O ATOM 909 CB ILE A 61 6.309 2.346 6.026 1.00 0.00 C ATOM 910 CG1 ILE A 61 6.429 3.117 4.710 1.00 0.00 C ATOM 911 CG2 ILE A 61 5.356 1.170 5.872 1.00 0.00 C ATOM 912 CD1 ILE A 61 7.024 2.302 3.584 1.00 0.00 C ATOM 0 H ILE A 61 7.707 4.207 7.299 1.00 0.00 H new ATOM 0 HA ILE A 61 4.844 3.666 6.899 1.00 0.00 H new ATOM 0 HB ILE A 61 7.293 1.959 6.289 1.00 0.00 H new ATOM 0 HG12 ILE A 61 5.441 3.466 4.412 1.00 0.00 H new ATOM 0 HG13 ILE A 61 7.045 4.002 4.872 1.00 0.00 H new ATOM 0 HG21 ILE A 61 5.708 0.519 5.071 1.00 0.00 H new ATOM 0 HG22 ILE A 61 5.317 0.609 6.805 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.360 1.539 5.629 1.00 0.00 H new ATOM 0 HD11 ILE A 61 7.079 2.912 2.683 1.00 0.00 H new ATOM 0 HD12 ILE A 61 8.026 1.975 3.862 1.00 0.00 H new ATOM 0 HD13 ILE A 61 6.397 1.431 3.395 1.00 0.00 H new ATOM 924 N GLU A 62 4.527 2.341 8.969 1.00 0.00 N ATOM 925 CA GLU A 62 4.307 1.604 10.207 1.00 0.00 C ATOM 926 C GLU A 62 3.421 0.386 9.965 1.00 0.00 C ATOM 927 O GLU A 62 2.412 0.467 9.264 1.00 0.00 O ATOM 928 CB GLU A 62 3.668 2.511 11.260 1.00 0.00 C ATOM 929 CG GLU A 62 3.692 1.927 12.663 1.00 0.00 C ATOM 930 CD GLU A 62 3.480 2.976 13.736 1.00 0.00 C ATOM 931 OE1 GLU A 62 2.489 3.730 13.643 1.00 0.00 O ATOM 932 OE2 GLU A 62 4.308 3.046 14.669 1.00 0.00 O ATOM 0 H GLU A 62 3.680 2.723 8.549 1.00 0.00 H new ATOM 0 HA GLU A 62 5.275 1.261 10.572 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.188 3.469 11.266 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.635 2.711 10.976 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.918 1.164 12.748 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.648 1.431 12.829 1.00 0.00 H new ATOM 939 N PHE A 63 3.805 -0.744 10.550 1.00 0.00 N ATOM 940 CA PHE A 63 3.048 -1.981 10.397 1.00 0.00 C ATOM 941 C PHE A 63 2.394 -2.385 11.715 1.00 0.00 C ATOM 942 O PHE A 63 3.076 -2.617 12.714 1.00 0.00 O ATOM 943 CB PHE A 63 3.960 -3.104 9.901 1.00 0.00 C ATOM 944 CG PHE A 63 4.028 -3.205 8.404 1.00 0.00 C ATOM 945 CD1 PHE A 63 2.923 -3.611 7.673 1.00 0.00 C ATOM 946 CD2 PHE A 63 5.197 -2.895 7.728 1.00 0.00 C ATOM 947 CE1 PHE A 63 2.983 -3.705 6.295 1.00 0.00 C ATOM 948 CE2 PHE A 63 5.263 -2.987 6.351 1.00 0.00 C ATOM 949 CZ PHE A 63 4.154 -3.392 5.633 1.00 0.00 C ATOM 0 H PHE A 63 4.636 -0.828 11.135 1.00 0.00 H new ATOM 0 HA PHE A 63 2.263 -1.809 9.661 1.00 0.00 H new ATOM 0 HB2 PHE A 63 4.965 -2.945 10.292 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.607 -4.053 10.305 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.005 -3.857 8.185 1.00 0.00 H new ATOM 0 HD2 PHE A 63 6.067 -2.578 8.284 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.115 -4.023 5.737 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.180 -2.743 5.836 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.203 -3.464 4.556 1.00 0.00 H new ATOM 959 N THR A 64 1.067 -2.466 11.711 1.00 0.00 N ATOM 960 CA THR A 64 0.320 -2.839 12.906 1.00 0.00 C ATOM 961 C THR A 64 -0.452 -4.135 12.688 1.00 0.00 C ATOM 962 O THR A 64 -1.094 -4.319 11.655 1.00 0.00 O ATOM 963 CB THR A 64 -0.666 -1.731 13.321 1.00 0.00 C ATOM 964 OG1 THR A 64 0.043 -0.512 13.571 1.00 0.00 O ATOM 965 CG2 THR A 64 -1.442 -2.136 14.564 1.00 0.00 C ATOM 0 H THR A 64 0.487 -2.278 10.893 1.00 0.00 H new ATOM 0 HA THR A 64 1.049 -2.983 13.703 1.00 0.00 H new ATOM 0 HB THR A 64 -1.372 -1.579 12.504 1.00 0.00 H new ATOM 0 HG1 THR A 64 -0.591 0.188 13.833 1.00 0.00 H new ATOM 0 HG21 THR A 64 -2.132 -1.338 14.838 1.00 0.00 H new ATOM 0 HG22 THR A 64 -2.004 -3.048 14.361 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.747 -2.313 15.385 1.00 0.00 H new ATOM 973 N GLU A 65 -0.384 -5.030 13.668 1.00 0.00 N ATOM 974 CA GLU A 65 -1.079 -6.310 13.582 1.00 0.00 C ATOM 975 C GLU A 65 -2.591 -6.110 13.596 1.00 0.00 C ATOM 976 O GLU A 65 -3.253 -6.231 12.566 1.00 0.00 O ATOM 977 CB GLU A 65 -0.663 -7.220 14.740 1.00 0.00 C ATOM 978 CG GLU A 65 -1.282 -8.606 14.677 1.00 0.00 C ATOM 979 CD GLU A 65 -0.651 -9.478 13.607 1.00 0.00 C ATOM 980 OE1 GLU A 65 0.409 -10.078 13.879 1.00 0.00 O ATOM 981 OE2 GLU A 65 -1.220 -9.559 12.499 1.00 0.00 O ATOM 0 H GLU A 65 0.144 -4.893 14.530 1.00 0.00 H new ATOM 0 HA GLU A 65 -0.801 -6.783 12.640 1.00 0.00 H new ATOM 0 HB2 GLU A 65 0.423 -7.316 14.744 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.944 -6.748 15.681 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -1.175 -9.092 15.647 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.351 -8.514 14.483 1.00 0.00 H new ATOM 988 N GLY A 66 -3.132 -5.805 14.771 1.00 0.00 N ATOM 989 CA GLY A 66 -4.562 -5.595 14.898 1.00 0.00 C ATOM 990 C GLY A 66 -5.116 -4.699 13.807 1.00 0.00 C ATOM 991 O GLY A 66 -5.839 -5.159 12.926 1.00 0.00 O ATOM 0 H GLY A 66 -2.605 -5.700 15.638 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -5.072 -6.558 14.867 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -4.776 -5.153 15.871 1.00 0.00 H new ATOM 995 N GLU A 67 -4.775 -3.415 13.869 1.00 0.00 N ATOM 996 CA GLU A 67 -5.244 -2.452 12.880 1.00 0.00 C ATOM 997 C GLU A 67 -5.234 -3.061 11.480 1.00 0.00 C ATOM 998 O GLU A 67 -6.006 -2.657 10.611 1.00 0.00 O ATOM 999 CB GLU A 67 -4.375 -1.193 12.907 1.00 0.00 C ATOM 1000 CG GLU A 67 -4.296 -0.537 14.275 1.00 0.00 C ATOM 1001 CD GLU A 67 -3.365 0.659 14.295 1.00 0.00 C ATOM 1002 OE1 GLU A 67 -3.163 1.271 13.226 1.00 0.00 O ATOM 1003 OE2 GLU A 67 -2.839 0.984 15.380 1.00 0.00 O ATOM 0 H GLU A 67 -4.176 -3.018 14.593 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.269 -2.181 13.133 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -3.368 -1.450 12.578 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -4.771 -0.473 12.191 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -5.294 -0.221 14.581 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -3.956 -1.270 15.006 1.00 0.00 H new ATOM 1010 N ASP A 68 -4.354 -4.033 11.272 1.00 0.00 N ATOM 1011 CA ASP A 68 -4.243 -4.699 9.979 1.00 0.00 C ATOM 1012 C ASP A 68 -4.205 -3.680 8.845 1.00 0.00 C ATOM 1013 O ASP A 68 -4.928 -3.805 7.857 1.00 0.00 O ATOM 1014 CB ASP A 68 -5.412 -5.664 9.775 1.00 0.00 C ATOM 1015 CG ASP A 68 -6.755 -4.960 9.813 1.00 0.00 C ATOM 1016 OD1 ASP A 68 -7.136 -4.353 8.790 1.00 0.00 O ATOM 1017 OD2 ASP A 68 -7.426 -5.019 10.865 1.00 0.00 O ATOM 0 H ASP A 68 -3.707 -4.378 11.981 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.311 -5.264 9.968 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -5.298 -6.172 8.817 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.385 -6.432 10.548 1.00 0.00 H new ATOM 1022 N LYS A 69 -3.354 -2.669 8.993 1.00 0.00 N ATOM 1023 CA LYS A 69 -3.220 -1.627 7.983 1.00 0.00 C ATOM 1024 C LYS A 69 -1.851 -0.960 8.067 1.00 0.00 C ATOM 1025 O LYS A 69 -1.161 -1.065 9.081 1.00 0.00 O ATOM 1026 CB LYS A 69 -4.321 -0.578 8.152 1.00 0.00 C ATOM 1027 CG LYS A 69 -4.019 0.453 9.226 1.00 0.00 C ATOM 1028 CD LYS A 69 -5.154 1.451 9.377 1.00 0.00 C ATOM 1029 CE LYS A 69 -5.115 2.142 10.731 1.00 0.00 C ATOM 1030 NZ LYS A 69 -6.193 3.159 10.867 1.00 0.00 N ATOM 0 H LYS A 69 -2.747 -2.550 9.804 1.00 0.00 H new ATOM 0 HA LYS A 69 -3.318 -2.093 7.002 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -4.473 -0.066 7.202 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -5.256 -1.081 8.396 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -3.848 -0.051 10.177 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -3.099 0.982 8.975 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -5.091 2.197 8.585 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -6.108 0.938 9.257 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -5.216 1.398 11.521 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -4.145 2.621 10.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -6.132 3.607 11.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -6.082 3.883 10.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -7.120 2.699 10.764 1.00 0.00 H new ATOM 1044 N ILE A 70 -1.465 -0.275 6.996 1.00 0.00 N ATOM 1045 CA ILE A 70 -0.179 0.410 6.952 1.00 0.00 C ATOM 1046 C ILE A 70 -0.354 1.918 7.100 1.00 0.00 C ATOM 1047 O ILE A 70 -1.024 2.560 6.291 1.00 0.00 O ATOM 1048 CB ILE A 70 0.569 0.120 5.637 1.00 0.00 C ATOM 1049 CG1 ILE A 70 0.817 -1.384 5.488 1.00 0.00 C ATOM 1050 CG2 ILE A 70 1.882 0.886 5.594 1.00 0.00 C ATOM 1051 CD1 ILE A 70 1.385 -1.771 4.141 1.00 0.00 C ATOM 0 H ILE A 70 -2.024 -0.180 6.148 1.00 0.00 H new ATOM 0 HA ILE A 70 0.409 0.030 7.787 1.00 0.00 H new ATOM 0 HB ILE A 70 -0.049 0.452 4.803 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.503 -1.710 6.270 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -0.121 -1.916 5.644 1.00 0.00 H new ATOM 0 HG21 ILE A 70 2.399 0.670 4.659 1.00 0.00 H new ATOM 0 HG22 ILE A 70 1.682 1.955 5.660 1.00 0.00 H new ATOM 0 HG23 ILE A 70 2.508 0.582 6.433 1.00 0.00 H new ATOM 0 HD11 ILE A 70 1.535 -2.850 4.106 1.00 0.00 H new ATOM 0 HD12 ILE A 70 0.690 -1.476 3.355 1.00 0.00 H new ATOM 0 HD13 ILE A 70 2.339 -1.267 3.990 1.00 0.00 H new ATOM 1063 N THR A 71 0.254 2.479 8.141 1.00 0.00 N ATOM 1064 CA THR A 71 0.167 3.911 8.396 1.00 0.00 C ATOM 1065 C THR A 71 1.312 4.661 7.725 1.00 0.00 C ATOM 1066 O THR A 71 2.480 4.298 7.878 1.00 0.00 O ATOM 1067 CB THR A 71 0.186 4.215 9.906 1.00 0.00 C ATOM 1068 OG1 THR A 71 -0.776 3.396 10.583 1.00 0.00 O ATOM 1069 CG2 THR A 71 -0.117 5.682 10.167 1.00 0.00 C ATOM 0 H THR A 71 0.812 1.963 8.821 1.00 0.00 H new ATOM 0 HA THR A 71 -0.780 4.249 7.976 1.00 0.00 H new ATOM 0 HB THR A 71 1.183 3.993 10.286 1.00 0.00 H new ATOM 0 HG1 THR A 71 -0.757 3.594 11.543 1.00 0.00 H new ATOM 0 HG21 THR A 71 -0.098 5.872 11.240 1.00 0.00 H new ATOM 0 HG22 THR A 71 0.633 6.302 9.675 1.00 0.00 H new ATOM 0 HG23 THR A 71 -1.104 5.925 9.773 1.00 0.00 H new ATOM 1077 N LEU A 72 0.973 5.707 6.980 1.00 0.00 N ATOM 1078 CA LEU A 72 1.973 6.509 6.286 1.00 0.00 C ATOM 1079 C LEU A 72 1.986 7.940 6.813 1.00 0.00 C ATOM 1080 O LEU A 72 0.935 8.530 7.061 1.00 0.00 O ATOM 1081 CB LEU A 72 1.699 6.510 4.781 1.00 0.00 C ATOM 1082 CG LEU A 72 1.986 5.201 4.045 1.00 0.00 C ATOM 1083 CD1 LEU A 72 3.411 4.741 4.311 1.00 0.00 C ATOM 1084 CD2 LEU A 72 0.990 4.127 4.458 1.00 0.00 C ATOM 0 H LEU A 72 0.012 6.020 6.841 1.00 0.00 H new ATOM 0 HA LEU A 72 2.951 6.065 6.471 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.652 6.770 4.623 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.296 7.299 4.324 1.00 0.00 H new ATOM 0 HG LEU A 72 1.877 5.376 2.975 1.00 0.00 H new ATOM 0 HD11 LEU A 72 3.597 3.808 3.779 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.110 5.502 3.964 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.549 4.583 5.381 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.210 3.202 3.924 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.067 3.953 5.531 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.021 4.455 4.215 1.00 0.00 H new ATOM 1096 N GLU A 73 3.184 8.493 6.978 1.00 0.00 N ATOM 1097 CA GLU A 73 3.333 9.856 7.475 1.00 0.00 C ATOM 1098 C GLU A 73 4.339 10.635 6.633 1.00 0.00 C ATOM 1099 O GLU A 73 5.482 10.215 6.466 1.00 0.00 O ATOM 1100 CB GLU A 73 3.778 9.844 8.939 1.00 0.00 C ATOM 1101 CG GLU A 73 2.786 9.169 9.871 1.00 0.00 C ATOM 1102 CD GLU A 73 3.455 8.540 11.079 1.00 0.00 C ATOM 1103 OE1 GLU A 73 4.470 7.837 10.894 1.00 0.00 O ATOM 1104 OE2 GLU A 73 2.964 8.751 12.206 1.00 0.00 O ATOM 0 H GLU A 73 4.064 8.019 6.775 1.00 0.00 H new ATOM 0 HA GLU A 73 2.364 10.350 7.402 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.739 9.334 9.014 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.935 10.870 9.271 1.00 0.00 H new ATOM 0 HG2 GLU A 73 2.052 9.902 10.207 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.241 8.401 9.321 1.00 0.00 H new ATOM 1111 N GLY A 74 3.902 11.774 6.103 1.00 0.00 N ATOM 1112 CA GLY A 74 4.775 12.594 5.284 1.00 0.00 C ATOM 1113 C GLY A 74 4.006 13.511 4.354 1.00 0.00 C ATOM 1114 O GLY A 74 2.786 13.649 4.452 1.00 0.00 O ATOM 0 H GLY A 74 2.959 12.143 6.226 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.417 13.193 5.930 1.00 0.00 H new ATOM 0 HA3 GLY A 74 5.427 11.949 4.695 1.00 0.00 H new ATOM 1118 N PRO A 75 4.726 14.161 3.428 1.00 0.00 N ATOM 1119 CA PRO A 75 4.123 15.082 2.460 1.00 0.00 C ATOM 1120 C PRO A 75 3.266 14.359 1.427 1.00 0.00 C ATOM 1121 O PRO A 75 3.718 13.413 0.782 1.00 0.00 O ATOM 1122 CB PRO A 75 5.336 15.732 1.787 1.00 0.00 C ATOM 1123 CG PRO A 75 6.433 14.736 1.941 1.00 0.00 C ATOM 1124 CD PRO A 75 6.183 14.045 3.253 1.00 0.00 C ATOM 0 HA PRO A 75 3.450 15.794 2.939 1.00 0.00 H new ATOM 0 HB2 PRO A 75 5.139 15.945 0.736 1.00 0.00 H new ATOM 0 HB3 PRO A 75 5.592 16.679 2.262 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.431 14.022 1.117 1.00 0.00 H new ATOM 0 HG3 PRO A 75 7.407 15.225 1.937 1.00 0.00 H new ATOM 0 HD2 PRO A 75 6.503 13.003 3.226 1.00 0.00 H new ATOM 0 HD3 PRO A 75 6.725 14.523 4.069 1.00 0.00 H new ATOM 1132 N THR A 76 2.023 14.809 1.277 1.00 0.00 N ATOM 1133 CA THR A 76 1.102 14.205 0.323 1.00 0.00 C ATOM 1134 C THR A 76 1.807 13.869 -0.986 1.00 0.00 C ATOM 1135 O THR A 76 1.432 12.923 -1.678 1.00 0.00 O ATOM 1136 CB THR A 76 -0.090 15.134 0.028 1.00 0.00 C ATOM 1137 OG1 THR A 76 -0.912 14.566 -0.998 1.00 0.00 O ATOM 1138 CG2 THR A 76 0.391 16.511 -0.406 1.00 0.00 C ATOM 0 H THR A 76 1.632 15.590 1.804 1.00 0.00 H new ATOM 0 HA THR A 76 0.733 13.286 0.779 1.00 0.00 H new ATOM 0 HB THR A 76 -0.673 15.241 0.943 1.00 0.00 H new ATOM 0 HG1 THR A 76 -1.669 15.162 -1.179 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.469 17.150 -0.609 1.00 0.00 H new ATOM 0 HG22 THR A 76 0.992 16.953 0.388 1.00 0.00 H new ATOM 0 HG23 THR A 76 0.995 16.418 -1.309 1.00 0.00 H new ATOM 1146 N GLU A 77 2.829 14.651 -1.320 1.00 0.00 N ATOM 1147 CA GLU A 77 3.586 14.435 -2.548 1.00 0.00 C ATOM 1148 C GLU A 77 4.262 13.068 -2.536 1.00 0.00 C ATOM 1149 O GLU A 77 4.113 12.280 -3.471 1.00 0.00 O ATOM 1150 CB GLU A 77 4.634 15.535 -2.727 1.00 0.00 C ATOM 1151 CG GLU A 77 5.372 15.462 -4.053 1.00 0.00 C ATOM 1152 CD GLU A 77 6.122 16.740 -4.375 1.00 0.00 C ATOM 1153 OE1 GLU A 77 5.527 17.635 -5.010 1.00 0.00 O ATOM 1154 OE2 GLU A 77 7.305 16.845 -3.990 1.00 0.00 O ATOM 0 H GLU A 77 3.152 15.439 -0.758 1.00 0.00 H new ATOM 0 HA GLU A 77 2.889 14.468 -3.386 1.00 0.00 H new ATOM 0 HB2 GLU A 77 4.147 16.506 -2.645 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.357 15.472 -1.914 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.075 14.629 -4.028 1.00 0.00 H new ATOM 0 HG3 GLU A 77 4.659 15.253 -4.850 1.00 0.00 H new ATOM 1161 N ASP A 78 5.008 12.793 -1.472 1.00 0.00 N ATOM 1162 CA ASP A 78 5.709 11.522 -1.337 1.00 0.00 C ATOM 1163 C ASP A 78 4.755 10.420 -0.883 1.00 0.00 C ATOM 1164 O ASP A 78 4.763 9.315 -1.426 1.00 0.00 O ATOM 1165 CB ASP A 78 6.864 11.654 -0.342 1.00 0.00 C ATOM 1166 CG ASP A 78 7.920 12.637 -0.809 1.00 0.00 C ATOM 1167 OD1 ASP A 78 7.695 13.857 -0.674 1.00 0.00 O ATOM 1168 OD2 ASP A 78 8.971 12.185 -1.310 1.00 0.00 O ATOM 0 H ASP A 78 5.143 13.434 -0.690 1.00 0.00 H new ATOM 0 HA ASP A 78 6.110 11.252 -2.314 1.00 0.00 H new ATOM 0 HB2 ASP A 78 6.473 11.976 0.623 1.00 0.00 H new ATOM 0 HB3 ASP A 78 7.323 10.677 -0.190 1.00 0.00 H new ATOM 1173 N VAL A 79 3.935 10.729 0.116 1.00 0.00 N ATOM 1174 CA VAL A 79 2.974 9.767 0.642 1.00 0.00 C ATOM 1175 C VAL A 79 2.208 9.083 -0.484 1.00 0.00 C ATOM 1176 O VAL A 79 1.971 7.876 -0.444 1.00 0.00 O ATOM 1177 CB VAL A 79 1.970 10.441 1.596 1.00 0.00 C ATOM 1178 CG1 VAL A 79 0.947 9.432 2.094 1.00 0.00 C ATOM 1179 CG2 VAL A 79 2.698 11.093 2.761 1.00 0.00 C ATOM 0 H VAL A 79 3.917 11.638 0.578 1.00 0.00 H new ATOM 0 HA VAL A 79 3.544 9.020 1.195 1.00 0.00 H new ATOM 0 HB VAL A 79 1.440 11.219 1.047 1.00 0.00 H new ATOM 0 HG11 VAL A 79 0.246 9.926 2.767 1.00 0.00 H new ATOM 0 HG12 VAL A 79 0.404 9.016 1.246 1.00 0.00 H new ATOM 0 HG13 VAL A 79 1.457 8.630 2.627 1.00 0.00 H new ATOM 0 HG21 VAL A 79 1.973 11.564 3.425 1.00 0.00 H new ATOM 0 HG22 VAL A 79 3.255 10.335 3.312 1.00 0.00 H new ATOM 0 HG23 VAL A 79 3.388 11.847 2.383 1.00 0.00 H new ATOM 1189 N SER A 80 1.824 9.862 -1.490 1.00 0.00 N ATOM 1190 CA SER A 80 1.081 9.332 -2.627 1.00 0.00 C ATOM 1191 C SER A 80 1.903 8.287 -3.374 1.00 0.00 C ATOM 1192 O SER A 80 1.376 7.268 -3.822 1.00 0.00 O ATOM 1193 CB SER A 80 0.688 10.464 -3.580 1.00 0.00 C ATOM 1194 OG SER A 80 -0.308 11.292 -3.004 1.00 0.00 O ATOM 0 H SER A 80 2.015 10.863 -1.541 1.00 0.00 H new ATOM 0 HA SER A 80 0.177 8.855 -2.248 1.00 0.00 H new ATOM 0 HB2 SER A 80 1.567 11.062 -3.822 1.00 0.00 H new ATOM 0 HB3 SER A 80 0.320 10.044 -4.516 1.00 0.00 H new ATOM 0 HG SER A 80 0.118 11.983 -2.456 1.00 0.00 H new ATOM 1200 N VAL A 81 3.201 8.547 -3.504 1.00 0.00 N ATOM 1201 CA VAL A 81 4.098 7.629 -4.196 1.00 0.00 C ATOM 1202 C VAL A 81 4.323 6.361 -3.380 1.00 0.00 C ATOM 1203 O VAL A 81 4.044 5.255 -3.843 1.00 0.00 O ATOM 1204 CB VAL A 81 5.460 8.288 -4.486 1.00 0.00 C ATOM 1205 CG1 VAL A 81 6.403 7.296 -5.150 1.00 0.00 C ATOM 1206 CG2 VAL A 81 5.280 9.525 -5.351 1.00 0.00 C ATOM 0 H VAL A 81 3.654 9.385 -3.139 1.00 0.00 H new ATOM 0 HA VAL A 81 3.619 7.370 -5.140 1.00 0.00 H new ATOM 0 HB VAL A 81 5.903 8.596 -3.539 1.00 0.00 H new ATOM 0 HG11 VAL A 81 7.360 7.780 -5.347 1.00 0.00 H new ATOM 0 HG12 VAL A 81 6.557 6.442 -4.490 1.00 0.00 H new ATOM 0 HG13 VAL A 81 5.969 6.954 -6.090 1.00 0.00 H new ATOM 0 HG21 VAL A 81 6.252 9.977 -5.546 1.00 0.00 H new ATOM 0 HG22 VAL A 81 4.815 9.244 -6.296 1.00 0.00 H new ATOM 0 HG23 VAL A 81 4.643 10.242 -4.833 1.00 0.00 H new ATOM 1216 N ALA A 82 4.828 6.529 -2.162 1.00 0.00 N ATOM 1217 CA ALA A 82 5.087 5.399 -1.280 1.00 0.00 C ATOM 1218 C ALA A 82 3.838 4.544 -1.100 1.00 0.00 C ATOM 1219 O ALA A 82 3.873 3.329 -1.289 1.00 0.00 O ATOM 1220 CB ALA A 82 5.594 5.887 0.069 1.00 0.00 C ATOM 0 H ALA A 82 5.066 7.438 -1.764 1.00 0.00 H new ATOM 0 HA ALA A 82 5.855 4.779 -1.742 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.783 5.032 0.718 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.518 6.448 -0.071 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.844 6.532 0.528 1.00 0.00 H new ATOM 1226 N GLN A 83 2.733 5.188 -0.733 1.00 0.00 N ATOM 1227 CA GLN A 83 1.472 4.485 -0.527 1.00 0.00 C ATOM 1228 C GLN A 83 1.061 3.726 -1.784 1.00 0.00 C ATOM 1229 O GLN A 83 0.527 2.619 -1.704 1.00 0.00 O ATOM 1230 CB GLN A 83 0.373 5.472 -0.130 1.00 0.00 C ATOM 1231 CG GLN A 83 -0.285 6.159 -1.316 1.00 0.00 C ATOM 1232 CD GLN A 83 -1.528 6.933 -0.925 1.00 0.00 C ATOM 1233 OE1 GLN A 83 -1.442 8.026 -0.365 1.00 0.00 O ATOM 1234 NE2 GLN A 83 -2.694 6.370 -1.220 1.00 0.00 N ATOM 0 H GLN A 83 2.686 6.194 -0.573 1.00 0.00 H new ATOM 0 HA GLN A 83 1.613 3.766 0.280 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -0.389 4.943 0.442 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.797 6.230 0.529 1.00 0.00 H new ATOM 0 HG2 GLN A 83 0.430 6.838 -1.781 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.547 5.411 -2.065 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -2.719 5.462 -1.685 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -3.565 6.845 -0.982 1.00 0.00 H new ATOM 1243 N GLU A 84 1.313 4.327 -2.942 1.00 0.00 N ATOM 1244 CA GLU A 84 0.966 3.706 -4.215 1.00 0.00 C ATOM 1245 C GLU A 84 1.809 2.458 -4.460 1.00 0.00 C ATOM 1246 O GLU A 84 1.312 1.449 -4.958 1.00 0.00 O ATOM 1247 CB GLU A 84 1.162 4.700 -5.362 1.00 0.00 C ATOM 1248 CG GLU A 84 0.636 4.199 -6.697 1.00 0.00 C ATOM 1249 CD GLU A 84 1.407 3.001 -7.216 1.00 0.00 C ATOM 1250 OE1 GLU A 84 2.647 3.100 -7.333 1.00 0.00 O ATOM 1251 OE2 GLU A 84 0.771 1.966 -7.504 1.00 0.00 O ATOM 0 H GLU A 84 1.756 5.242 -3.025 1.00 0.00 H new ATOM 0 HA GLU A 84 -0.083 3.412 -4.173 1.00 0.00 H new ATOM 0 HB2 GLU A 84 0.661 5.635 -5.111 1.00 0.00 H new ATOM 0 HB3 GLU A 84 2.224 4.924 -5.460 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -0.415 3.932 -6.592 1.00 0.00 H new ATOM 0 HG3 GLU A 84 0.688 5.005 -7.429 1.00 0.00 H new ATOM 1258 N GLN A 85 3.087 2.536 -4.104 1.00 0.00 N ATOM 1259 CA GLN A 85 4.001 1.413 -4.285 1.00 0.00 C ATOM 1260 C GLN A 85 3.536 0.199 -3.487 1.00 0.00 C ATOM 1261 O GLN A 85 3.647 -0.937 -3.948 1.00 0.00 O ATOM 1262 CB GLN A 85 5.416 1.806 -3.861 1.00 0.00 C ATOM 1263 CG GLN A 85 6.146 2.654 -4.889 1.00 0.00 C ATOM 1264 CD GLN A 85 7.585 2.933 -4.500 1.00 0.00 C ATOM 1265 OE1 GLN A 85 8.011 2.624 -3.386 1.00 0.00 O ATOM 1266 NE2 GLN A 85 8.344 3.520 -5.418 1.00 0.00 N ATOM 0 H GLN A 85 3.513 3.364 -3.689 1.00 0.00 H new ATOM 0 HA GLN A 85 4.007 1.149 -5.343 1.00 0.00 H new ATOM 0 HB2 GLN A 85 5.365 2.354 -2.920 1.00 0.00 H new ATOM 0 HB3 GLN A 85 5.994 0.901 -3.672 1.00 0.00 H new ATOM 0 HG2 GLN A 85 6.126 2.146 -5.853 1.00 0.00 H new ATOM 0 HG3 GLN A 85 5.618 3.599 -5.016 1.00 0.00 H new ATOM 0 HE21 GLN A 85 7.951 3.759 -6.328 1.00 0.00 H new ATOM 0 HE22 GLN A 85 9.320 3.732 -5.213 1.00 0.00 H new ATOM 1275 N ILE A 86 3.016 0.448 -2.291 1.00 0.00 N ATOM 1276 CA ILE A 86 2.533 -0.625 -1.430 1.00 0.00 C ATOM 1277 C ILE A 86 1.267 -1.258 -1.997 1.00 0.00 C ATOM 1278 O ILE A 86 1.118 -2.479 -1.994 1.00 0.00 O ATOM 1279 CB ILE A 86 2.246 -0.117 -0.005 1.00 0.00 C ATOM 1280 CG1 ILE A 86 3.500 0.521 0.596 1.00 0.00 C ATOM 1281 CG2 ILE A 86 1.753 -1.257 0.874 1.00 0.00 C ATOM 1282 CD1 ILE A 86 3.270 1.143 1.955 1.00 0.00 C ATOM 0 H ILE A 86 2.918 1.383 -1.895 1.00 0.00 H new ATOM 0 HA ILE A 86 3.323 -1.375 -1.387 1.00 0.00 H new ATOM 0 HB ILE A 86 1.465 0.641 -0.057 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.279 -0.237 0.680 1.00 0.00 H new ATOM 0 HG13 ILE A 86 3.871 1.286 -0.086 1.00 0.00 H new ATOM 0 HG21 ILE A 86 1.554 -0.882 1.878 1.00 0.00 H new ATOM 0 HG22 ILE A 86 0.837 -1.671 0.453 1.00 0.00 H new ATOM 0 HG23 ILE A 86 2.514 -2.036 0.921 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.202 1.576 2.319 1.00 0.00 H new ATOM 0 HD12 ILE A 86 2.514 1.924 1.874 1.00 0.00 H new ATOM 0 HD13 ILE A 86 2.928 0.378 2.652 1.00 0.00 H new ATOM 1294 N GLU A 87 0.359 -0.418 -2.484 1.00 0.00 N ATOM 1295 CA GLU A 87 -0.894 -0.896 -3.055 1.00 0.00 C ATOM 1296 C GLU A 87 -0.635 -1.941 -4.137 1.00 0.00 C ATOM 1297 O GLU A 87 -1.416 -2.876 -4.313 1.00 0.00 O ATOM 1298 CB GLU A 87 -1.692 0.271 -3.641 1.00 0.00 C ATOM 1299 CG GLU A 87 -2.333 1.158 -2.587 1.00 0.00 C ATOM 1300 CD GLU A 87 -3.506 1.952 -3.128 1.00 0.00 C ATOM 1301 OE1 GLU A 87 -4.282 1.393 -3.931 1.00 0.00 O ATOM 1302 OE2 GLU A 87 -3.649 3.132 -2.747 1.00 0.00 O ATOM 0 H GLU A 87 0.468 0.596 -2.494 1.00 0.00 H new ATOM 0 HA GLU A 87 -1.473 -1.359 -2.256 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -1.032 0.877 -4.261 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -2.470 -0.123 -4.294 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -2.670 0.541 -1.754 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -1.585 1.845 -2.192 1.00 0.00 H new ATOM 1309 N GLY A 88 0.468 -1.775 -4.860 1.00 0.00 N ATOM 1310 CA GLY A 88 0.812 -2.711 -5.916 1.00 0.00 C ATOM 1311 C GLY A 88 1.295 -4.042 -5.376 1.00 0.00 C ATOM 1312 O GLY A 88 0.775 -5.095 -5.745 1.00 0.00 O ATOM 0 H GLY A 88 1.130 -1.009 -4.734 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.059 -2.874 -6.550 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.588 -2.275 -6.546 1.00 0.00 H new ATOM 1316 N MET A 89 2.293 -3.997 -4.501 1.00 0.00 N ATOM 1317 CA MET A 89 2.847 -5.210 -3.910 1.00 0.00 C ATOM 1318 C MET A 89 1.785 -5.957 -3.108 1.00 0.00 C ATOM 1319 O MET A 89 1.793 -7.187 -3.046 1.00 0.00 O ATOM 1320 CB MET A 89 4.036 -4.869 -3.010 1.00 0.00 C ATOM 1321 CG MET A 89 3.631 -4.369 -1.633 1.00 0.00 C ATOM 1322 SD MET A 89 5.030 -4.234 -0.503 1.00 0.00 S ATOM 1323 CE MET A 89 5.946 -2.892 -1.259 1.00 0.00 C ATOM 0 H MET A 89 2.735 -3.134 -4.185 1.00 0.00 H new ATOM 0 HA MET A 89 3.188 -5.855 -4.720 1.00 0.00 H new ATOM 0 HB2 MET A 89 4.661 -5.755 -2.897 1.00 0.00 H new ATOM 0 HB3 MET A 89 4.645 -4.109 -3.499 1.00 0.00 H new ATOM 0 HG2 MET A 89 3.153 -3.394 -1.731 1.00 0.00 H new ATOM 0 HG3 MET A 89 2.890 -5.046 -1.208 1.00 0.00 H new ATOM 0 HE1 MET A 89 6.998 -2.969 -0.983 1.00 0.00 H new ATOM 0 HE2 MET A 89 5.850 -2.951 -2.343 1.00 0.00 H new ATOM 0 HE3 MET A 89 5.548 -1.939 -0.911 1.00 0.00 H new ATOM 1333 N VAL A 90 0.875 -5.208 -2.497 1.00 0.00 N ATOM 1334 CA VAL A 90 -0.193 -5.800 -1.701 1.00 0.00 C ATOM 1335 C VAL A 90 -1.216 -6.502 -2.587 1.00 0.00 C ATOM 1336 O VAL A 90 -1.676 -7.599 -2.273 1.00 0.00 O ATOM 1337 CB VAL A 90 -0.913 -4.737 -0.848 1.00 0.00 C ATOM 1338 CG1 VAL A 90 -2.217 -5.290 -0.294 1.00 0.00 C ATOM 1339 CG2 VAL A 90 -0.008 -4.254 0.276 1.00 0.00 C ATOM 0 H VAL A 90 0.855 -4.189 -2.538 1.00 0.00 H new ATOM 0 HA VAL A 90 0.274 -6.531 -1.041 1.00 0.00 H new ATOM 0 HB VAL A 90 -1.150 -3.885 -1.485 1.00 0.00 H new ATOM 0 HG11 VAL A 90 -2.711 -4.525 0.305 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -2.868 -5.582 -1.118 1.00 0.00 H new ATOM 0 HG13 VAL A 90 -2.008 -6.160 0.328 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -0.532 -3.504 0.868 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.262 -5.096 0.913 1.00 0.00 H new ATOM 0 HG23 VAL A 90 0.896 -3.815 -0.147 1.00 0.00 H new ATOM 1349 N LYS A 91 -1.567 -5.861 -3.696 1.00 0.00 N ATOM 1350 CA LYS A 91 -2.534 -6.423 -4.632 1.00 0.00 C ATOM 1351 C LYS A 91 -1.935 -7.603 -5.389 1.00 0.00 C ATOM 1352 O LYS A 91 -2.653 -8.511 -5.811 1.00 0.00 O ATOM 1353 CB LYS A 91 -3.001 -5.352 -5.621 1.00 0.00 C ATOM 1354 CG LYS A 91 -4.354 -5.647 -6.243 1.00 0.00 C ATOM 1355 CD LYS A 91 -4.934 -4.419 -6.925 1.00 0.00 C ATOM 1356 CE LYS A 91 -4.404 -4.266 -8.343 1.00 0.00 C ATOM 1357 NZ LYS A 91 -4.963 -5.301 -9.258 1.00 0.00 N ATOM 0 H LYS A 91 -1.196 -4.951 -3.969 1.00 0.00 H new ATOM 0 HA LYS A 91 -3.391 -6.778 -4.060 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -3.048 -4.391 -5.108 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -2.260 -5.254 -6.414 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -4.254 -6.454 -6.969 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -5.042 -5.995 -5.472 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -6.021 -4.494 -6.948 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -4.688 -3.529 -6.345 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -4.655 -3.274 -8.720 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -3.316 -4.338 -8.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -4.190 -5.743 -9.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -5.456 -6.027 -8.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -5.633 -4.856 -9.917 1.00 0.00 H new ATOM 1371 N ASP A 92 -0.617 -7.586 -5.557 1.00 0.00 N ATOM 1372 CA ASP A 92 0.078 -8.657 -6.262 1.00 0.00 C ATOM 1373 C ASP A 92 0.147 -9.916 -5.403 1.00 0.00 C ATOM 1374 O ASP A 92 -0.085 -11.025 -5.886 1.00 0.00 O ATOM 1375 CB ASP A 92 1.488 -8.209 -6.649 1.00 0.00 C ATOM 1376 CG ASP A 92 2.108 -9.102 -7.706 1.00 0.00 C ATOM 1377 OD1 ASP A 92 1.358 -9.616 -8.562 1.00 0.00 O ATOM 1378 OD2 ASP A 92 3.343 -9.287 -7.677 1.00 0.00 O ATOM 0 H ASP A 92 -0.009 -6.842 -5.215 1.00 0.00 H new ATOM 0 HA ASP A 92 -0.482 -8.888 -7.168 1.00 0.00 H new ATOM 0 HB2 ASP A 92 1.452 -7.184 -7.018 1.00 0.00 H new ATOM 0 HB3 ASP A 92 2.122 -8.206 -5.762 1.00 0.00 H new ATOM 1383 N LEU A 93 0.472 -9.739 -4.127 1.00 0.00 N ATOM 1384 CA LEU A 93 0.574 -10.860 -3.200 1.00 0.00 C ATOM 1385 C LEU A 93 -0.755 -11.601 -3.092 1.00 0.00 C ATOM 1386 O LEU A 93 -0.799 -12.829 -3.157 1.00 0.00 O ATOM 1387 CB LEU A 93 1.011 -10.368 -1.819 1.00 0.00 C ATOM 1388 CG LEU A 93 2.519 -10.247 -1.596 1.00 0.00 C ATOM 1389 CD1 LEU A 93 2.811 -9.359 -0.396 1.00 0.00 C ATOM 1390 CD2 LEU A 93 3.144 -11.622 -1.409 1.00 0.00 C ATOM 0 H LEU A 93 0.669 -8.829 -3.711 1.00 0.00 H new ATOM 0 HA LEU A 93 1.323 -11.551 -3.586 1.00 0.00 H new ATOM 0 HB2 LEU A 93 0.558 -9.392 -1.643 1.00 0.00 H new ATOM 0 HB3 LEU A 93 0.606 -11.047 -1.069 1.00 0.00 H new ATOM 0 HG LEU A 93 2.961 -9.787 -2.480 1.00 0.00 H new ATOM 0 HD11 LEU A 93 3.889 -9.284 -0.252 1.00 0.00 H new ATOM 0 HD12 LEU A 93 2.398 -8.365 -0.570 1.00 0.00 H new ATOM 0 HD13 LEU A 93 2.355 -9.790 0.495 1.00 0.00 H new ATOM 0 HD21 LEU A 93 4.217 -11.515 -1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 93 2.697 -12.110 -0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 93 2.966 -12.227 -2.298 1.00 0.00 H new ATOM 1402 N ILE A 94 -1.835 -10.844 -2.928 1.00 0.00 N ATOM 1403 CA ILE A 94 -3.166 -11.429 -2.815 1.00 0.00 C ATOM 1404 C ILE A 94 -3.619 -12.027 -4.143 1.00 0.00 C ATOM 1405 O ILE A 94 -4.319 -13.038 -4.173 1.00 0.00 O ATOM 1406 CB ILE A 94 -4.202 -10.386 -2.354 1.00 0.00 C ATOM 1407 CG1 ILE A 94 -3.842 -9.858 -0.964 1.00 0.00 C ATOM 1408 CG2 ILE A 94 -5.598 -10.990 -2.353 1.00 0.00 C ATOM 1409 CD1 ILE A 94 -4.303 -8.438 -0.719 1.00 0.00 C ATOM 0 H ILE A 94 -1.815 -9.826 -2.870 1.00 0.00 H new ATOM 0 HA ILE A 94 -3.101 -12.219 -2.067 1.00 0.00 H new ATOM 0 HB ILE A 94 -4.190 -9.550 -3.053 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -4.284 -10.510 -0.211 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -2.761 -9.908 -0.834 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.318 -10.241 -2.025 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.852 -11.321 -3.360 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -5.625 -11.842 -1.673 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -4.014 -8.130 0.286 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -3.841 -7.774 -1.449 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -5.387 -8.386 -0.817 1.00 0.00 H new ATOM 1421 N ASN A 95 -3.211 -11.396 -5.239 1.00 0.00 N ATOM 1422 CA ASN A 95 -3.574 -11.867 -6.571 1.00 0.00 C ATOM 1423 C ASN A 95 -2.874 -13.183 -6.892 1.00 0.00 C ATOM 1424 O ASN A 95 -3.421 -14.032 -7.598 1.00 0.00 O ATOM 1425 CB ASN A 95 -3.213 -10.815 -7.622 1.00 0.00 C ATOM 1426 CG ASN A 95 -4.229 -9.691 -7.689 1.00 0.00 C ATOM 1427 OD1 ASN A 95 -5.258 -9.728 -7.013 1.00 0.00 O ATOM 1428 ND2 ASN A 95 -3.946 -8.686 -8.508 1.00 0.00 N ATOM 0 H ASN A 95 -2.629 -10.558 -5.231 1.00 0.00 H new ATOM 0 HA ASN A 95 -4.651 -12.035 -6.589 1.00 0.00 H new ATOM 0 HB2 ASN A 95 -2.231 -10.400 -7.394 1.00 0.00 H new ATOM 0 HB3 ASN A 95 -3.139 -11.292 -8.599 1.00 0.00 H new ATOM 0 HD21 ASN A 95 -4.593 -7.902 -8.596 1.00 0.00 H new ATOM 0 HD22 ASN A 95 -3.081 -8.697 -9.049 1.00 0.00 H new