USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=11 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 55 GLN : amide:sc= -0.526 K(o=-4.8,f=-6.4) USER MOD Set 1.2: A 56 MET CE :methyl -114:sc= -4.32! (180deg=-4.16!) USER MOD Set 2.1: A 30 SER OG : rot -160:sc= 0 USER MOD Set 2.2: A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.3: A 71 THR OG1 : rot 130:sc= 0.0269 USER MOD Single : A 27 THR OG1 : rot 37:sc= 0.0332 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -101:sc= 1.21 USER MOD Single : A 38 HIS : no HD1:sc= -3.21! C(o=-3.2!,f=-3.5!) USER MOD Single : A 48 ASN : amide:sc=-0.00779 X(o=-0.0078,f=-0.24) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot -74:sc= 0.211 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= -0.136 X(o=-0.14,f=-0.33) USER MOD Single : A 64 THR OG1 : rot -161:sc= 0.00609 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 83 GLN : amide:sc=-0.00249 K(o=-0.0025,f=-0.68) USER MOD Single : A 85 GLN : amide:sc= -1.05 K(o=-1,f=-5.9!) USER MOD Single : A 89 MET CE :methyl -170:sc= -4.12! (180deg=-4.57!) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 ASN : amide:sc= -2.86 K(o=-2.9,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 357 N THR A 27 1.092 15.192 5.835 1.00 0.00 N ATOM 358 CA THR A 27 -0.083 14.367 5.586 1.00 0.00 C ATOM 359 C THR A 27 0.116 12.951 6.119 1.00 0.00 C ATOM 360 O THR A 27 1.139 12.318 5.859 1.00 0.00 O ATOM 361 CB THR A 27 -0.411 14.295 4.082 1.00 0.00 C ATOM 362 OG1 THR A 27 -0.716 15.602 3.584 1.00 0.00 O ATOM 363 CG2 THR A 27 -1.588 13.364 3.829 1.00 0.00 C ATOM 0 HA THR A 27 -0.915 14.837 6.110 1.00 0.00 H new ATOM 0 HB THR A 27 0.462 13.902 3.561 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.141 16.262 4.024 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.801 13.329 2.761 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.343 12.363 4.183 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.464 13.732 4.362 1.00 0.00 H new ATOM 371 N VAL A 28 -0.869 12.461 6.864 1.00 0.00 N ATOM 372 CA VAL A 28 -0.802 11.120 7.433 1.00 0.00 C ATOM 373 C VAL A 28 -2.013 10.290 7.024 1.00 0.00 C ATOM 374 O VAL A 28 -3.142 10.587 7.415 1.00 0.00 O ATOM 375 CB VAL A 28 -0.719 11.166 8.970 1.00 0.00 C ATOM 376 CG1 VAL A 28 -0.527 9.768 9.536 1.00 0.00 C ATOM 377 CG2 VAL A 28 0.405 12.089 9.415 1.00 0.00 C ATOM 0 H VAL A 28 -1.723 12.972 7.088 1.00 0.00 H new ATOM 0 HA VAL A 28 0.103 10.654 7.042 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.658 11.562 9.356 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.471 9.820 10.623 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.369 9.139 9.246 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.396 9.341 9.145 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.449 12.110 10.504 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.353 11.724 9.020 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.219 13.096 9.040 1.00 0.00 H new ATOM 387 N SER A 29 -1.771 9.248 6.236 1.00 0.00 N ATOM 388 CA SER A 29 -2.843 8.375 5.772 1.00 0.00 C ATOM 389 C SER A 29 -2.448 6.908 5.910 1.00 0.00 C ATOM 390 O SER A 29 -1.270 6.581 6.056 1.00 0.00 O ATOM 391 CB SER A 29 -3.188 8.687 4.315 1.00 0.00 C ATOM 392 OG SER A 29 -4.497 8.248 3.995 1.00 0.00 O ATOM 0 H SER A 29 -0.842 8.987 5.905 1.00 0.00 H new ATOM 0 HA SER A 29 -3.720 8.557 6.393 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.108 9.760 4.141 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.467 8.203 3.656 1.00 0.00 H new ATOM 0 HG SER A 29 -4.694 8.461 3.059 1.00 0.00 H new ATOM 398 N SER A 30 -3.441 6.026 5.863 1.00 0.00 N ATOM 399 CA SER A 30 -3.199 4.594 5.987 1.00 0.00 C ATOM 400 C SER A 30 -3.656 3.855 4.733 1.00 0.00 C ATOM 401 O SER A 30 -4.536 4.322 4.009 1.00 0.00 O ATOM 402 CB SER A 30 -3.925 4.037 7.214 1.00 0.00 C ATOM 403 OG SER A 30 -3.671 4.829 8.360 1.00 0.00 O ATOM 0 H SER A 30 -4.422 6.279 5.740 1.00 0.00 H new ATOM 0 HA SER A 30 -2.127 4.441 6.107 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.997 4.004 7.022 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.602 3.012 7.397 1.00 0.00 H new ATOM 0 HG SER A 30 -3.864 4.308 9.167 1.00 0.00 H new ATOM 409 N VAL A 31 -3.052 2.698 4.482 1.00 0.00 N ATOM 410 CA VAL A 31 -3.397 1.893 3.316 1.00 0.00 C ATOM 411 C VAL A 31 -3.945 0.532 3.731 1.00 0.00 C ATOM 412 O VAL A 31 -3.241 -0.273 4.339 1.00 0.00 O ATOM 413 CB VAL A 31 -2.178 1.685 2.397 1.00 0.00 C ATOM 414 CG1 VAL A 31 -2.538 0.779 1.231 1.00 0.00 C ATOM 415 CG2 VAL A 31 -1.651 3.022 1.902 1.00 0.00 C ATOM 0 H VAL A 31 -2.321 2.297 5.070 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.165 2.440 2.770 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.389 1.200 2.972 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.665 0.643 0.593 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.864 -0.189 1.610 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.343 1.232 0.653 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.790 2.856 1.254 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.432 3.537 1.343 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.352 3.633 2.754 1.00 0.00 H new ATOM 425 N ALA A 32 -5.207 0.283 3.396 1.00 0.00 N ATOM 426 CA ALA A 32 -5.850 -0.982 3.732 1.00 0.00 C ATOM 427 C ALA A 32 -4.994 -2.166 3.295 1.00 0.00 C ATOM 428 O ALA A 32 -4.951 -2.511 2.114 1.00 0.00 O ATOM 429 CB ALA A 32 -7.228 -1.059 3.092 1.00 0.00 C ATOM 0 H ALA A 32 -5.804 0.940 2.893 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.961 -1.029 4.815 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.697 -2.008 3.351 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.845 -0.238 3.457 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -7.131 -0.986 2.009 1.00 0.00 H new ATOM 435 N ALA A 33 -4.313 -2.784 4.254 1.00 0.00 N ATOM 436 CA ALA A 33 -3.459 -3.930 3.968 1.00 0.00 C ATOM 437 C ALA A 33 -3.595 -4.999 5.047 1.00 0.00 C ATOM 438 O ALA A 33 -3.716 -4.704 6.236 1.00 0.00 O ATOM 439 CB ALA A 33 -2.009 -3.489 3.839 1.00 0.00 C ATOM 0 H ALA A 33 -4.336 -2.510 5.236 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.781 -4.364 3.021 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.383 -4.355 3.625 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -1.919 -2.767 3.027 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.685 -3.028 4.772 1.00 0.00 H new ATOM 445 N PRO A 34 -3.577 -6.272 4.626 1.00 0.00 N ATOM 446 CA PRO A 34 -3.696 -7.411 5.541 1.00 0.00 C ATOM 447 C PRO A 34 -2.462 -7.580 6.420 1.00 0.00 C ATOM 448 O PRO A 34 -1.452 -6.904 6.226 1.00 0.00 O ATOM 449 CB PRO A 34 -3.850 -8.608 4.599 1.00 0.00 C ATOM 450 CG PRO A 34 -3.197 -8.179 3.331 1.00 0.00 C ATOM 451 CD PRO A 34 -3.435 -6.699 3.223 1.00 0.00 C ATOM 0 HA PRO A 34 -4.526 -7.289 6.237 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.372 -9.498 5.009 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.900 -8.854 4.440 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.130 -8.403 3.346 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.621 -8.706 2.476 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.604 -6.193 2.731 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.331 -6.477 2.643 1.00 0.00 H new ATOM 459 N SER A 35 -2.551 -8.488 7.387 1.00 0.00 N ATOM 460 CA SER A 35 -1.441 -8.744 8.300 1.00 0.00 C ATOM 461 C SER A 35 -0.931 -10.173 8.145 1.00 0.00 C ATOM 462 O SER A 35 0.213 -10.475 8.487 1.00 0.00 O ATOM 463 CB SER A 35 -1.876 -8.499 9.746 1.00 0.00 C ATOM 464 OG SER A 35 -2.898 -9.401 10.131 1.00 0.00 O ATOM 0 H SER A 35 -3.379 -9.058 7.559 1.00 0.00 H new ATOM 0 HA SER A 35 -0.631 -8.058 8.051 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.019 -8.610 10.411 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.232 -7.474 9.853 1.00 0.00 H new ATOM 0 HG SER A 35 -3.766 -8.949 10.090 1.00 0.00 H new ATOM 470 N TRP A 36 -1.786 -11.048 7.627 1.00 0.00 N ATOM 471 CA TRP A 36 -1.421 -12.446 7.429 1.00 0.00 C ATOM 472 C TRP A 36 -0.246 -12.570 6.465 1.00 0.00 C ATOM 473 O TRP A 36 0.410 -13.610 6.401 1.00 0.00 O ATOM 474 CB TRP A 36 -2.619 -13.235 6.896 1.00 0.00 C ATOM 475 CG TRP A 36 -3.159 -12.697 5.606 1.00 0.00 C ATOM 476 CD1 TRP A 36 -4.115 -11.733 5.456 1.00 0.00 C ATOM 477 CD2 TRP A 36 -2.775 -13.093 4.284 1.00 0.00 C ATOM 478 NE1 TRP A 36 -4.349 -11.506 4.122 1.00 0.00 N ATOM 479 CE2 TRP A 36 -3.539 -12.327 3.381 1.00 0.00 C ATOM 480 CE3 TRP A 36 -1.860 -14.018 3.776 1.00 0.00 C ATOM 481 CZ2 TRP A 36 -3.415 -12.461 2.001 1.00 0.00 C ATOM 482 CZ3 TRP A 36 -1.738 -14.150 2.405 1.00 0.00 C ATOM 483 CH2 TRP A 36 -2.511 -13.374 1.531 1.00 0.00 C ATOM 0 H TRP A 36 -2.736 -10.814 7.337 1.00 0.00 H new ATOM 0 HA TRP A 36 -1.122 -12.859 8.392 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -2.325 -14.275 6.753 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -3.412 -13.228 7.644 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -4.614 -11.224 6.268 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -5.018 -10.835 3.744 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -1.259 -14.619 4.442 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.011 -11.865 1.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.035 -14.863 2.001 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.391 -13.499 0.465 1.00 0.00 H new ATOM 494 N LEU A 37 0.015 -11.503 5.716 1.00 0.00 N ATOM 495 CA LEU A 37 1.112 -11.494 4.755 1.00 0.00 C ATOM 496 C LEU A 37 2.169 -10.466 5.146 1.00 0.00 C ATOM 497 O LEU A 37 2.863 -9.916 4.290 1.00 0.00 O ATOM 498 CB LEU A 37 0.584 -11.191 3.352 1.00 0.00 C ATOM 499 CG LEU A 37 -0.380 -10.010 3.238 1.00 0.00 C ATOM 500 CD1 LEU A 37 0.386 -8.695 3.219 1.00 0.00 C ATOM 501 CD2 LEU A 37 -1.242 -10.144 1.991 1.00 0.00 C ATOM 0 H LEU A 37 -0.518 -10.634 5.756 1.00 0.00 H new ATOM 0 HA LEU A 37 1.573 -12.482 4.757 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.435 -11.004 2.698 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.082 -12.082 2.974 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.034 -10.014 4.110 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.317 -7.866 3.137 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.960 -8.595 4.140 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.064 -8.681 2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.922 -9.295 1.926 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.603 -10.166 1.108 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.819 -11.067 2.045 1.00 0.00 H new ATOM 513 N HIS A 38 2.287 -10.210 6.446 1.00 0.00 N ATOM 514 CA HIS A 38 3.262 -9.250 6.951 1.00 0.00 C ATOM 515 C HIS A 38 4.683 -9.776 6.777 1.00 0.00 C ATOM 516 O HIS A 38 5.587 -9.033 6.397 1.00 0.00 O ATOM 517 CB HIS A 38 2.994 -8.948 8.426 1.00 0.00 C ATOM 518 CG HIS A 38 2.044 -7.811 8.641 1.00 0.00 C ATOM 519 ND1 HIS A 38 1.569 -7.452 9.885 1.00 0.00 N ATOM 520 CD2 HIS A 38 1.481 -6.948 7.763 1.00 0.00 C ATOM 521 CE1 HIS A 38 0.754 -6.419 9.763 1.00 0.00 C ATOM 522 NE2 HIS A 38 0.684 -6.094 8.483 1.00 0.00 N ATOM 0 H HIS A 38 1.720 -10.654 7.168 1.00 0.00 H new ATOM 0 HA HIS A 38 3.162 -8.330 6.375 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.593 -9.841 8.904 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.939 -8.720 8.919 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.631 -6.934 6.694 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.234 -5.925 10.570 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.128 -5.332 8.094 1.00 0.00 H new ATOM 530 N ARG A 39 4.872 -11.061 7.058 1.00 0.00 N ATOM 531 CA ARG A 39 6.184 -11.685 6.934 1.00 0.00 C ATOM 532 C ARG A 39 6.628 -11.733 5.475 1.00 0.00 C ATOM 533 O ARG A 39 7.791 -12.005 5.178 1.00 0.00 O ATOM 534 CB ARG A 39 6.156 -13.099 7.516 1.00 0.00 C ATOM 535 CG ARG A 39 5.226 -14.046 6.775 1.00 0.00 C ATOM 536 CD ARG A 39 5.219 -15.429 7.405 1.00 0.00 C ATOM 537 NE ARG A 39 6.428 -16.183 7.083 1.00 0.00 N ATOM 538 CZ ARG A 39 6.857 -17.222 7.792 1.00 0.00 C ATOM 539 NH1 ARG A 39 6.178 -17.628 8.856 1.00 0.00 N ATOM 540 NH2 ARG A 39 7.966 -17.858 7.435 1.00 0.00 N ATOM 0 H ARG A 39 4.134 -11.690 7.373 1.00 0.00 H new ATOM 0 HA ARG A 39 6.899 -11.083 7.494 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.166 -13.509 7.500 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.850 -13.046 8.561 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.215 -13.639 6.777 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.537 -14.122 5.733 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.128 -15.334 8.487 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.345 -15.981 7.059 1.00 0.00 H new ATOM 0 HE ARG A 39 6.973 -15.896 6.270 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.324 -17.143 9.132 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.509 -18.426 9.399 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.490 -17.549 6.616 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.295 -18.655 7.980 1.00 0.00 H new ATOM 554 N PHE A 40 5.693 -11.468 4.569 1.00 0.00 N ATOM 555 CA PHE A 40 5.987 -11.482 3.141 1.00 0.00 C ATOM 556 C PHE A 40 6.095 -10.062 2.593 1.00 0.00 C ATOM 557 O PHE A 40 6.962 -9.767 1.770 1.00 0.00 O ATOM 558 CB PHE A 40 4.904 -12.251 2.382 1.00 0.00 C ATOM 559 CG PHE A 40 4.804 -13.696 2.781 1.00 0.00 C ATOM 560 CD1 PHE A 40 5.846 -14.571 2.527 1.00 0.00 C ATOM 561 CD2 PHE A 40 3.667 -14.177 3.410 1.00 0.00 C ATOM 562 CE1 PHE A 40 5.757 -15.902 2.893 1.00 0.00 C ATOM 563 CE2 PHE A 40 3.572 -15.506 3.779 1.00 0.00 C ATOM 564 CZ PHE A 40 4.619 -16.370 3.520 1.00 0.00 C ATOM 0 H PHE A 40 4.725 -11.241 4.798 1.00 0.00 H new ATOM 0 HA PHE A 40 6.945 -11.982 2.999 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.941 -11.768 2.550 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.108 -12.191 1.313 1.00 0.00 H new ATOM 0 HD1 PHE A 40 6.739 -14.210 2.038 1.00 0.00 H new ATOM 0 HD2 PHE A 40 2.846 -13.506 3.614 1.00 0.00 H new ATOM 0 HE1 PHE A 40 6.577 -16.575 2.689 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.681 -15.869 4.269 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.547 -17.409 3.807 1.00 0.00 H new ATOM 574 N ILE A 41 5.209 -9.187 3.057 1.00 0.00 N ATOM 575 CA ILE A 41 5.206 -7.798 2.614 1.00 0.00 C ATOM 576 C ILE A 41 6.506 -7.096 2.993 1.00 0.00 C ATOM 577 O ILE A 41 7.058 -6.325 2.208 1.00 0.00 O ATOM 578 CB ILE A 41 4.021 -7.019 3.217 1.00 0.00 C ATOM 579 CG1 ILE A 41 3.649 -5.838 2.317 1.00 0.00 C ATOM 580 CG2 ILE A 41 4.362 -6.536 4.619 1.00 0.00 C ATOM 581 CD1 ILE A 41 2.278 -5.267 2.607 1.00 0.00 C ATOM 0 H ILE A 41 4.485 -9.415 3.739 1.00 0.00 H new ATOM 0 HA ILE A 41 5.108 -7.813 1.529 1.00 0.00 H new ATOM 0 HB ILE A 41 3.162 -7.687 3.283 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.394 -5.052 2.436 1.00 0.00 H new ATOM 0 HG13 ILE A 41 3.688 -6.158 1.276 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.515 -5.988 5.031 1.00 0.00 H new ATOM 0 HG22 ILE A 41 4.584 -7.393 5.255 1.00 0.00 H new ATOM 0 HG23 ILE A 41 5.232 -5.881 4.577 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.081 -4.434 1.932 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.523 -6.040 2.460 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.241 -4.916 3.638 1.00 0.00 H new ATOM 593 N ILE A 42 6.989 -7.371 4.200 1.00 0.00 N ATOM 594 CA ILE A 42 8.227 -6.768 4.681 1.00 0.00 C ATOM 595 C ILE A 42 9.441 -7.382 3.993 1.00 0.00 C ATOM 596 O ILE A 42 10.265 -6.674 3.416 1.00 0.00 O ATOM 597 CB ILE A 42 8.377 -6.932 6.205 1.00 0.00 C ATOM 598 CG1 ILE A 42 7.208 -6.261 6.929 1.00 0.00 C ATOM 599 CG2 ILE A 42 9.702 -6.349 6.673 1.00 0.00 C ATOM 600 CD1 ILE A 42 7.143 -6.589 8.405 1.00 0.00 C ATOM 0 H ILE A 42 6.543 -8.006 4.862 1.00 0.00 H new ATOM 0 HA ILE A 42 8.175 -5.706 4.441 1.00 0.00 H new ATOM 0 HB ILE A 42 8.366 -7.995 6.444 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.288 -5.181 6.808 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.275 -6.566 6.456 1.00 0.00 H new ATOM 0 HG21 ILE A 42 9.793 -6.473 7.752 1.00 0.00 H new ATOM 0 HG22 ILE A 42 10.523 -6.868 6.178 1.00 0.00 H new ATOM 0 HG23 ILE A 42 9.741 -5.288 6.425 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.290 -6.079 8.854 1.00 0.00 H new ATOM 0 HD12 ILE A 42 7.031 -7.666 8.534 1.00 0.00 H new ATOM 0 HD13 ILE A 42 8.061 -6.259 8.892 1.00 0.00 H new ATOM 612 N GLY A 43 9.545 -8.707 4.058 1.00 0.00 N ATOM 613 CA GLY A 43 10.660 -9.394 3.436 1.00 0.00 C ATOM 614 C GLY A 43 11.743 -9.762 4.431 1.00 0.00 C ATOM 615 O GLY A 43 11.655 -9.420 5.610 1.00 0.00 O ATOM 0 H GLY A 43 8.876 -9.315 4.531 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.298 -10.298 2.947 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.086 -8.759 2.659 1.00 0.00 H new ATOM 687 N ASN A 48 11.958 -5.318 1.077 1.00 0.00 N ATOM 688 CA ASN A 48 10.914 -4.742 0.238 1.00 0.00 C ATOM 689 C ASN A 48 10.567 -3.328 0.695 1.00 0.00 C ATOM 690 O ASN A 48 10.382 -2.427 -0.125 1.00 0.00 O ATOM 691 CB ASN A 48 9.663 -5.621 0.270 1.00 0.00 C ATOM 692 CG ASN A 48 9.730 -6.759 -0.732 1.00 0.00 C ATOM 693 OD1 ASN A 48 10.030 -6.549 -1.906 1.00 0.00 O ATOM 694 ND2 ASN A 48 9.450 -7.971 -0.269 1.00 0.00 N ATOM 0 HA ASN A 48 11.290 -4.693 -0.784 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.535 -6.030 1.272 1.00 0.00 H new ATOM 0 HB3 ASN A 48 8.786 -5.008 0.062 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.479 -8.775 -0.895 1.00 0.00 H new ATOM 0 HD22 ASN A 48 9.206 -8.098 0.713 1.00 0.00 H new ATOM 701 N LEU A 49 10.482 -3.141 2.007 1.00 0.00 N ATOM 702 CA LEU A 49 10.158 -1.836 2.574 1.00 0.00 C ATOM 703 C LEU A 49 11.362 -0.901 2.512 1.00 0.00 C ATOM 704 O LEU A 49 11.235 0.267 2.144 1.00 0.00 O ATOM 705 CB LEU A 49 9.691 -1.989 4.022 1.00 0.00 C ATOM 706 CG LEU A 49 8.238 -2.420 4.218 1.00 0.00 C ATOM 707 CD1 LEU A 49 8.005 -2.881 5.648 1.00 0.00 C ATOM 708 CD2 LEU A 49 7.292 -1.283 3.861 1.00 0.00 C ATOM 0 H LEU A 49 10.633 -3.876 2.698 1.00 0.00 H new ATOM 0 HA LEU A 49 9.352 -1.401 1.983 1.00 0.00 H new ATOM 0 HB2 LEU A 49 10.334 -2.718 4.515 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.838 -1.037 4.532 1.00 0.00 H new ATOM 0 HG LEU A 49 8.035 -3.258 3.551 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.965 -3.184 5.768 1.00 0.00 H new ATOM 0 HD12 LEU A 49 8.657 -3.726 5.868 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.226 -2.064 6.334 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.262 -1.608 4.006 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.496 -0.425 4.502 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.440 -1.001 2.819 1.00 0.00 H new ATOM 720 N ALA A 50 12.529 -1.423 2.872 1.00 0.00 N ATOM 721 CA ALA A 50 13.757 -0.637 2.853 1.00 0.00 C ATOM 722 C ALA A 50 13.916 0.099 1.526 1.00 0.00 C ATOM 723 O ALA A 50 14.521 1.171 1.468 1.00 0.00 O ATOM 724 CB ALA A 50 14.961 -1.530 3.112 1.00 0.00 C ATOM 0 H ALA A 50 12.651 -2.388 3.181 1.00 0.00 H new ATOM 0 HA ALA A 50 13.695 0.107 3.647 1.00 0.00 H new ATOM 0 HB1 ALA A 50 15.870 -0.929 3.095 1.00 0.00 H new ATOM 0 HB2 ALA A 50 14.858 -2.005 4.088 1.00 0.00 H new ATOM 0 HB3 ALA A 50 15.018 -2.297 2.339 1.00 0.00 H new ATOM 730 N LYS A 51 13.370 -0.482 0.463 1.00 0.00 N ATOM 731 CA LYS A 51 13.452 0.118 -0.862 1.00 0.00 C ATOM 732 C LYS A 51 12.630 1.402 -0.930 1.00 0.00 C ATOM 733 O LYS A 51 13.165 2.478 -1.197 1.00 0.00 O ATOM 734 CB LYS A 51 12.961 -0.871 -1.923 1.00 0.00 C ATOM 735 CG LYS A 51 13.637 -0.700 -3.273 1.00 0.00 C ATOM 736 CD LYS A 51 15.079 -1.181 -3.238 1.00 0.00 C ATOM 737 CE LYS A 51 15.160 -2.699 -3.254 1.00 0.00 C ATOM 738 NZ LYS A 51 16.534 -3.177 -3.575 1.00 0.00 N ATOM 0 H LYS A 51 12.866 -1.368 0.494 1.00 0.00 H new ATOM 0 HA LYS A 51 14.495 0.365 -1.058 1.00 0.00 H new ATOM 0 HB2 LYS A 51 13.131 -1.887 -1.567 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.885 -0.753 -2.047 1.00 0.00 H new ATOM 0 HG2 LYS A 51 13.085 -1.256 -4.031 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.609 0.350 -3.565 1.00 0.00 H new ATOM 0 HD2 LYS A 51 15.619 -0.778 -4.095 1.00 0.00 H new ATOM 0 HD3 LYS A 51 15.570 -0.799 -2.343 1.00 0.00 H new ATOM 0 HE2 LYS A 51 14.857 -3.089 -2.282 1.00 0.00 H new ATOM 0 HE3 LYS A 51 14.457 -3.093 -3.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 16.548 -4.217 -3.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 16.813 -2.826 -4.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 17.201 -2.823 -2.860 1.00 0.00 H new ATOM 752 N ILE A 52 11.330 1.280 -0.686 1.00 0.00 N ATOM 753 CA ILE A 52 10.436 2.431 -0.717 1.00 0.00 C ATOM 754 C ILE A 52 10.989 3.579 0.121 1.00 0.00 C ATOM 755 O ILE A 52 11.199 4.684 -0.380 1.00 0.00 O ATOM 756 CB ILE A 52 9.031 2.067 -0.204 1.00 0.00 C ATOM 757 CG1 ILE A 52 8.426 0.951 -1.058 1.00 0.00 C ATOM 758 CG2 ILE A 52 8.131 3.293 -0.211 1.00 0.00 C ATOM 759 CD1 ILE A 52 7.271 0.238 -0.391 1.00 0.00 C ATOM 0 H ILE A 52 10.872 0.396 -0.465 1.00 0.00 H new ATOM 0 HA ILE A 52 10.363 2.746 -1.758 1.00 0.00 H new ATOM 0 HB ILE A 52 9.116 1.709 0.822 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.085 1.373 -2.004 1.00 0.00 H new ATOM 0 HG13 ILE A 52 9.203 0.224 -1.295 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.141 3.020 0.154 1.00 0.00 H new ATOM 0 HG22 ILE A 52 8.557 4.061 0.435 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.049 3.678 -1.227 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.892 -0.540 -1.054 1.00 0.00 H new ATOM 0 HD12 ILE A 52 7.611 -0.213 0.541 1.00 0.00 H new ATOM 0 HD13 ILE A 52 6.476 0.953 -0.179 1.00 0.00 H new ATOM 771 N THR A 53 11.226 3.309 1.402 1.00 0.00 N ATOM 772 CA THR A 53 11.756 4.318 2.310 1.00 0.00 C ATOM 773 C THR A 53 13.035 4.936 1.759 1.00 0.00 C ATOM 774 O THR A 53 13.289 6.127 1.942 1.00 0.00 O ATOM 775 CB THR A 53 12.043 3.725 3.702 1.00 0.00 C ATOM 776 OG1 THR A 53 12.787 2.508 3.572 1.00 0.00 O ATOM 777 CG2 THR A 53 10.748 3.456 4.454 1.00 0.00 C ATOM 0 H THR A 53 11.059 2.400 1.833 1.00 0.00 H new ATOM 0 HA THR A 53 10.994 5.092 2.403 1.00 0.00 H new ATOM 0 HB THR A 53 12.628 4.450 4.268 1.00 0.00 H new ATOM 0 HG1 THR A 53 12.197 1.797 3.245 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.977 3.037 5.434 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.198 4.389 4.577 1.00 0.00 H new ATOM 0 HG23 THR A 53 10.140 2.748 3.890 1.00 0.00 H new ATOM 785 N GLN A 54 13.838 4.121 1.083 1.00 0.00 N ATOM 786 CA GLN A 54 15.093 4.589 0.506 1.00 0.00 C ATOM 787 C GLN A 54 14.867 5.830 -0.352 1.00 0.00 C ATOM 788 O GLN A 54 15.608 6.808 -0.253 1.00 0.00 O ATOM 789 CB GLN A 54 15.736 3.484 -0.333 1.00 0.00 C ATOM 790 CG GLN A 54 17.195 3.748 -0.671 1.00 0.00 C ATOM 791 CD GLN A 54 17.625 3.083 -1.963 1.00 0.00 C ATOM 792 OE1 GLN A 54 17.609 1.857 -2.079 1.00 0.00 O ATOM 793 NE2 GLN A 54 18.011 3.890 -2.944 1.00 0.00 N ATOM 0 H GLN A 54 13.642 3.133 0.921 1.00 0.00 H new ATOM 0 HA GLN A 54 15.765 4.852 1.323 1.00 0.00 H new ATOM 0 HB2 GLN A 54 15.662 2.540 0.206 1.00 0.00 H new ATOM 0 HB3 GLN A 54 15.172 3.367 -1.259 1.00 0.00 H new ATOM 0 HG2 GLN A 54 17.357 4.823 -0.749 1.00 0.00 H new ATOM 0 HG3 GLN A 54 17.823 3.389 0.144 1.00 0.00 H new ATOM 0 HE21 GLN A 54 18.008 4.900 -2.804 1.00 0.00 H new ATOM 0 HE22 GLN A 54 18.310 3.500 -3.838 1.00 0.00 H new ATOM 802 N GLN A 55 13.839 5.782 -1.194 1.00 0.00 N ATOM 803 CA GLN A 55 13.517 6.902 -2.070 1.00 0.00 C ATOM 804 C GLN A 55 12.677 7.943 -1.337 1.00 0.00 C ATOM 805 O GLN A 55 12.810 9.143 -1.574 1.00 0.00 O ATOM 806 CB GLN A 55 12.772 6.409 -3.311 1.00 0.00 C ATOM 807 CG GLN A 55 12.790 7.398 -4.465 1.00 0.00 C ATOM 808 CD GLN A 55 11.602 7.237 -5.392 1.00 0.00 C ATOM 809 OE1 GLN A 55 10.720 8.094 -5.445 1.00 0.00 O ATOM 810 NE2 GLN A 55 11.572 6.133 -6.129 1.00 0.00 N ATOM 0 H GLN A 55 13.216 4.980 -1.288 1.00 0.00 H new ATOM 0 HA GLN A 55 14.452 7.369 -2.379 1.00 0.00 H new ATOM 0 HB2 GLN A 55 13.216 5.470 -3.642 1.00 0.00 H new ATOM 0 HB3 GLN A 55 11.737 6.196 -3.042 1.00 0.00 H new ATOM 0 HG2 GLN A 55 12.801 8.413 -4.068 1.00 0.00 H new ATOM 0 HG3 GLN A 55 13.710 7.269 -5.035 1.00 0.00 H new ATOM 0 HE21 GLN A 55 12.325 5.449 -6.053 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.796 5.969 -6.771 1.00 0.00 H new ATOM 819 N MET A 56 11.810 7.473 -0.445 1.00 0.00 N ATOM 820 CA MET A 56 10.948 8.364 0.324 1.00 0.00 C ATOM 821 C MET A 56 11.409 8.448 1.775 1.00 0.00 C ATOM 822 O MET A 56 10.869 7.787 2.662 1.00 0.00 O ATOM 823 CB MET A 56 9.497 7.881 0.264 1.00 0.00 C ATOM 824 CG MET A 56 8.805 8.197 -1.052 1.00 0.00 C ATOM 825 SD MET A 56 9.908 8.048 -2.470 1.00 0.00 S ATOM 826 CE MET A 56 9.362 6.490 -3.164 1.00 0.00 C ATOM 0 H MET A 56 11.686 6.482 -0.237 1.00 0.00 H new ATOM 0 HA MET A 56 11.011 9.359 -0.116 1.00 0.00 H new ATOM 0 HB2 MET A 56 9.474 6.804 0.427 1.00 0.00 H new ATOM 0 HB3 MET A 56 8.936 8.339 1.079 1.00 0.00 H new ATOM 0 HG2 MET A 56 7.958 7.524 -1.183 1.00 0.00 H new ATOM 0 HG3 MET A 56 8.404 9.210 -1.013 1.00 0.00 H new ATOM 0 HE1 MET A 56 10.160 5.753 -3.075 1.00 0.00 H new ATOM 0 HE2 MET A 56 8.482 6.140 -2.624 1.00 0.00 H new ATOM 0 HE3 MET A 56 9.111 6.628 -4.216 1.00 0.00 H new ATOM 836 N PRO A 57 12.430 9.281 2.026 1.00 0.00 N ATOM 837 CA PRO A 57 12.985 9.472 3.368 1.00 0.00 C ATOM 838 C PRO A 57 12.027 10.214 4.293 1.00 0.00 C ATOM 839 O PRO A 57 12.013 9.988 5.503 1.00 0.00 O ATOM 840 CB PRO A 57 14.241 10.309 3.117 1.00 0.00 C ATOM 841 CG PRO A 57 13.969 11.029 1.842 1.00 0.00 C ATOM 842 CD PRO A 57 13.122 10.101 1.016 1.00 0.00 C ATOM 0 HA PRO A 57 13.181 8.522 3.866 1.00 0.00 H new ATOM 0 HB2 PRO A 57 14.421 11.007 3.935 1.00 0.00 H new ATOM 0 HB3 PRO A 57 15.127 9.679 3.034 1.00 0.00 H new ATOM 0 HG2 PRO A 57 13.450 11.970 2.028 1.00 0.00 H new ATOM 0 HG3 PRO A 57 14.897 11.273 1.326 1.00 0.00 H new ATOM 0 HD2 PRO A 57 12.417 10.649 0.392 1.00 0.00 H new ATOM 0 HD3 PRO A 57 13.729 9.489 0.349 1.00 0.00 H new ATOM 850 N LYS A 58 11.224 11.101 3.715 1.00 0.00 N ATOM 851 CA LYS A 58 10.259 11.877 4.486 1.00 0.00 C ATOM 852 C LYS A 58 9.048 11.025 4.856 1.00 0.00 C ATOM 853 O LYS A 58 8.309 11.352 5.784 1.00 0.00 O ATOM 854 CB LYS A 58 9.809 13.104 3.691 1.00 0.00 C ATOM 855 CG LYS A 58 10.763 14.282 3.797 1.00 0.00 C ATOM 856 CD LYS A 58 10.031 15.607 3.672 1.00 0.00 C ATOM 857 CE LYS A 58 9.554 16.109 5.025 1.00 0.00 C ATOM 858 NZ LYS A 58 9.044 17.507 4.950 1.00 0.00 N ATOM 0 H LYS A 58 11.222 11.301 2.715 1.00 0.00 H new ATOM 0 HA LYS A 58 10.745 12.206 5.405 1.00 0.00 H new ATOM 0 HB2 LYS A 58 9.702 12.827 2.642 1.00 0.00 H new ATOM 0 HB3 LYS A 58 8.824 13.412 4.042 1.00 0.00 H new ATOM 0 HG2 LYS A 58 11.285 14.243 4.753 1.00 0.00 H new ATOM 0 HG3 LYS A 58 11.520 14.209 3.017 1.00 0.00 H new ATOM 0 HD2 LYS A 58 10.691 16.347 3.220 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.177 15.491 3.004 1.00 0.00 H new ATOM 0 HE2 LYS A 58 8.766 15.455 5.398 1.00 0.00 H new ATOM 0 HE3 LYS A 58 10.375 16.060 5.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 8.728 17.812 5.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 9.803 18.136 4.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.244 17.550 4.287 1.00 0.00 H new ATOM 872 N VAL A 59 8.853 9.932 4.125 1.00 0.00 N ATOM 873 CA VAL A 59 7.734 9.033 4.378 1.00 0.00 C ATOM 874 C VAL A 59 8.106 7.968 5.403 1.00 0.00 C ATOM 875 O VAL A 59 9.126 7.290 5.268 1.00 0.00 O ATOM 876 CB VAL A 59 7.264 8.343 3.084 1.00 0.00 C ATOM 877 CG1 VAL A 59 6.042 7.480 3.352 1.00 0.00 C ATOM 878 CG2 VAL A 59 6.972 9.376 2.006 1.00 0.00 C ATOM 0 H VAL A 59 9.456 9.648 3.353 1.00 0.00 H new ATOM 0 HA VAL A 59 6.921 9.643 4.771 1.00 0.00 H new ATOM 0 HB VAL A 59 8.064 7.695 2.727 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.725 7.001 2.426 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.290 6.716 4.089 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.233 8.103 3.734 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.641 8.871 1.098 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.189 10.051 2.352 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.876 9.947 1.795 1.00 0.00 H new ATOM 888 N HIS A 60 7.273 7.825 6.429 1.00 0.00 N ATOM 889 CA HIS A 60 7.513 6.840 7.477 1.00 0.00 C ATOM 890 C HIS A 60 6.493 5.708 7.405 1.00 0.00 C ATOM 891 O HIS A 60 5.318 5.898 7.720 1.00 0.00 O ATOM 892 CB HIS A 60 7.458 7.505 8.853 1.00 0.00 C ATOM 893 CG HIS A 60 8.774 8.061 9.303 1.00 0.00 C ATOM 894 ND1 HIS A 60 9.969 7.392 9.144 1.00 0.00 N ATOM 895 CD2 HIS A 60 9.079 9.233 9.908 1.00 0.00 C ATOM 896 CE1 HIS A 60 10.951 8.126 9.633 1.00 0.00 C ATOM 897 NE2 HIS A 60 10.438 9.249 10.103 1.00 0.00 N ATOM 0 H HIS A 60 6.426 8.379 6.557 1.00 0.00 H new ATOM 0 HA HIS A 60 8.507 6.419 7.324 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.722 8.309 8.830 1.00 0.00 H new ATOM 0 HB3 HIS A 60 7.111 6.777 9.586 1.00 0.00 H new ATOM 0 HD2 HIS A 60 8.383 10.011 10.186 1.00 0.00 H new ATOM 0 HE1 HIS A 60 11.996 7.855 9.647 1.00 0.00 H new ATOM 0 HE2 HIS A 60 10.966 10.005 10.540 1.00 0.00 H new ATOM 905 N ILE A 61 6.949 4.532 6.987 1.00 0.00 N ATOM 906 CA ILE A 61 6.076 3.371 6.873 1.00 0.00 C ATOM 907 C ILE A 61 5.970 2.631 8.202 1.00 0.00 C ATOM 908 O ILE A 61 6.977 2.366 8.858 1.00 0.00 O ATOM 909 CB ILE A 61 6.576 2.395 5.792 1.00 0.00 C ATOM 910 CG1 ILE A 61 6.740 3.119 4.455 1.00 0.00 C ATOM 911 CG2 ILE A 61 5.615 1.223 5.652 1.00 0.00 C ATOM 912 CD1 ILE A 61 7.500 2.317 3.422 1.00 0.00 C ATOM 0 H ILE A 61 7.918 4.358 6.722 1.00 0.00 H new ATOM 0 HA ILE A 61 5.092 3.742 6.588 1.00 0.00 H new ATOM 0 HB ILE A 61 7.549 2.008 6.095 1.00 0.00 H new ATOM 0 HG12 ILE A 61 5.754 3.363 4.060 1.00 0.00 H new ATOM 0 HG13 ILE A 61 7.258 4.063 4.624 1.00 0.00 H new ATOM 0 HG21 ILE A 61 5.982 0.542 4.884 1.00 0.00 H new ATOM 0 HG22 ILE A 61 5.545 0.695 6.603 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.629 1.592 5.369 1.00 0.00 H new ATOM 0 HD11 ILE A 61 7.578 2.893 2.500 1.00 0.00 H new ATOM 0 HD12 ILE A 61 8.499 2.095 3.797 1.00 0.00 H new ATOM 0 HD13 ILE A 61 6.971 1.384 3.224 1.00 0.00 H new ATOM 924 N GLU A 62 4.744 2.297 8.591 1.00 0.00 N ATOM 925 CA GLU A 62 4.507 1.586 9.842 1.00 0.00 C ATOM 926 C GLU A 62 3.554 0.413 9.629 1.00 0.00 C ATOM 927 O GLU A 62 2.592 0.511 8.868 1.00 0.00 O ATOM 928 CB GLU A 62 3.934 2.537 10.895 1.00 0.00 C ATOM 929 CG GLU A 62 3.537 1.846 12.188 1.00 0.00 C ATOM 930 CD GLU A 62 2.467 2.603 12.950 1.00 0.00 C ATOM 931 OE1 GLU A 62 2.826 3.469 13.774 1.00 0.00 O ATOM 932 OE2 GLU A 62 1.269 2.329 12.722 1.00 0.00 O ATOM 0 H GLU A 62 3.900 2.507 8.058 1.00 0.00 H new ATOM 0 HA GLU A 62 5.462 1.197 10.195 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.673 3.307 11.117 1.00 0.00 H new ATOM 0 HB3 GLU A 62 3.062 3.042 10.480 1.00 0.00 H new ATOM 0 HG2 GLU A 62 3.176 0.842 11.963 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.417 1.734 12.821 1.00 0.00 H new ATOM 939 N PHE A 63 3.831 -0.696 10.305 1.00 0.00 N ATOM 940 CA PHE A 63 3.001 -1.890 10.190 1.00 0.00 C ATOM 941 C PHE A 63 2.420 -2.282 11.545 1.00 0.00 C ATOM 942 O PHE A 63 3.124 -2.296 12.556 1.00 0.00 O ATOM 943 CB PHE A 63 3.816 -3.051 9.617 1.00 0.00 C ATOM 944 CG PHE A 63 3.775 -3.130 8.118 1.00 0.00 C ATOM 945 CD1 PHE A 63 2.693 -3.708 7.471 1.00 0.00 C ATOM 946 CD2 PHE A 63 4.816 -2.627 7.356 1.00 0.00 C ATOM 947 CE1 PHE A 63 2.653 -3.783 6.092 1.00 0.00 C ATOM 948 CE2 PHE A 63 4.781 -2.699 5.976 1.00 0.00 C ATOM 949 CZ PHE A 63 3.697 -3.277 5.343 1.00 0.00 C ATOM 0 H PHE A 63 4.624 -0.794 10.939 1.00 0.00 H new ATOM 0 HA PHE A 63 2.177 -1.665 9.513 1.00 0.00 H new ATOM 0 HB2 PHE A 63 4.852 -2.951 9.939 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.442 -3.987 10.033 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.873 -4.104 8.051 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.665 -2.173 7.845 1.00 0.00 H new ATOM 0 HE1 PHE A 63 1.806 -4.237 5.600 1.00 0.00 H new ATOM 0 HE2 PHE A 63 5.600 -2.304 5.393 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.666 -3.333 4.265 1.00 0.00 H new ATOM 959 N THR A 64 1.129 -2.599 11.561 1.00 0.00 N ATOM 960 CA THR A 64 0.452 -2.990 12.790 1.00 0.00 C ATOM 961 C THR A 64 -0.323 -4.289 12.602 1.00 0.00 C ATOM 962 O THR A 64 -1.033 -4.461 11.613 1.00 0.00 O ATOM 963 CB THR A 64 -0.517 -1.892 13.271 1.00 0.00 C ATOM 964 OG1 THR A 64 0.150 -0.625 13.295 1.00 0.00 O ATOM 965 CG2 THR A 64 -1.056 -2.215 14.657 1.00 0.00 C ATOM 0 H THR A 64 0.531 -2.592 10.735 1.00 0.00 H new ATOM 0 HA THR A 64 1.225 -3.138 13.544 1.00 0.00 H new ATOM 0 HB THR A 64 -1.354 -1.847 12.575 1.00 0.00 H new ATOM 0 HG1 THR A 64 -0.350 -0.003 13.863 1.00 0.00 H new ATOM 0 HG21 THR A 64 -1.737 -1.426 14.975 1.00 0.00 H new ATOM 0 HG22 THR A 64 -1.589 -3.165 14.628 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.228 -2.285 15.362 1.00 0.00 H new ATOM 973 N GLU A 65 -0.181 -5.200 13.560 1.00 0.00 N ATOM 974 CA GLU A 65 -0.869 -6.485 13.499 1.00 0.00 C ATOM 975 C GLU A 65 -2.357 -6.320 13.793 1.00 0.00 C ATOM 976 O GLU A 65 -3.204 -6.853 13.079 1.00 0.00 O ATOM 977 CB GLU A 65 -0.248 -7.469 14.493 1.00 0.00 C ATOM 978 CG GLU A 65 -0.352 -7.019 15.941 1.00 0.00 C ATOM 979 CD GLU A 65 0.605 -7.762 16.853 1.00 0.00 C ATOM 980 OE1 GLU A 65 0.289 -8.908 17.236 1.00 0.00 O ATOM 981 OE2 GLU A 65 1.668 -7.198 17.185 1.00 0.00 O ATOM 0 H GLU A 65 0.403 -5.073 14.386 1.00 0.00 H new ATOM 0 HA GLU A 65 -0.757 -6.880 12.489 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.737 -8.437 14.386 1.00 0.00 H new ATOM 0 HB3 GLU A 65 0.803 -7.613 14.241 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.149 -5.950 16.001 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.373 -7.169 16.292 1.00 0.00 H new ATOM 988 N GLY A 66 -2.667 -5.577 14.851 1.00 0.00 N ATOM 989 CA GLY A 66 -4.052 -5.354 15.221 1.00 0.00 C ATOM 990 C GLY A 66 -4.798 -4.515 14.204 1.00 0.00 C ATOM 991 O GLY A 66 -5.714 -5.001 13.540 1.00 0.00 O ATOM 0 H GLY A 66 -1.983 -5.125 15.459 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -4.554 -6.315 15.332 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -4.090 -4.860 16.192 1.00 0.00 H new ATOM 995 N GLU A 67 -4.405 -3.250 14.081 1.00 0.00 N ATOM 996 CA GLU A 67 -5.046 -2.342 13.137 1.00 0.00 C ATOM 997 C GLU A 67 -5.188 -2.993 11.765 1.00 0.00 C ATOM 998 O GLU A 67 -6.136 -2.716 11.029 1.00 0.00 O ATOM 999 CB GLU A 67 -4.241 -1.046 13.017 1.00 0.00 C ATOM 1000 CG GLU A 67 -4.047 -0.324 14.340 1.00 0.00 C ATOM 1001 CD GLU A 67 -2.915 0.684 14.295 1.00 0.00 C ATOM 1002 OE1 GLU A 67 -2.832 1.437 13.303 1.00 0.00 O ATOM 1003 OE2 GLU A 67 -2.111 0.717 15.251 1.00 0.00 O ATOM 0 H GLU A 67 -3.648 -2.832 14.622 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.042 -2.111 13.514 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -3.264 -1.273 12.590 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -4.746 -0.378 12.319 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -4.972 0.186 14.610 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -3.846 -1.056 15.123 1.00 0.00 H new ATOM 1010 N ASP A 68 -4.241 -3.861 11.427 1.00 0.00 N ATOM 1011 CA ASP A 68 -4.261 -4.553 10.144 1.00 0.00 C ATOM 1012 C ASP A 68 -4.229 -3.558 8.988 1.00 0.00 C ATOM 1013 O ASP A 68 -4.993 -3.677 8.030 1.00 0.00 O ATOM 1014 CB ASP A 68 -5.504 -5.438 10.036 1.00 0.00 C ATOM 1015 CG ASP A 68 -5.290 -6.813 10.638 1.00 0.00 C ATOM 1016 OD1 ASP A 68 -4.800 -7.706 9.917 1.00 0.00 O ATOM 1017 OD2 ASP A 68 -5.613 -6.995 11.831 1.00 0.00 O ATOM 0 H ASP A 68 -3.450 -4.102 12.024 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.371 -5.180 10.085 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.339 -4.950 10.539 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.782 -5.543 8.987 1.00 0.00 H new ATOM 1022 N LYS A 69 -3.340 -2.575 9.086 1.00 0.00 N ATOM 1023 CA LYS A 69 -3.207 -1.557 8.050 1.00 0.00 C ATOM 1024 C LYS A 69 -1.816 -0.930 8.079 1.00 0.00 C ATOM 1025 O LYS A 69 -1.076 -1.086 9.050 1.00 0.00 O ATOM 1026 CB LYS A 69 -4.270 -0.473 8.231 1.00 0.00 C ATOM 1027 CG LYS A 69 -4.122 0.316 9.522 1.00 0.00 C ATOM 1028 CD LYS A 69 -5.088 1.487 9.574 1.00 0.00 C ATOM 1029 CE LYS A 69 -5.087 2.149 10.943 1.00 0.00 C ATOM 1030 NZ LYS A 69 -5.926 3.380 10.965 1.00 0.00 N ATOM 0 H LYS A 69 -2.701 -2.462 9.873 1.00 0.00 H new ATOM 0 HA LYS A 69 -3.350 -2.038 7.083 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -4.222 0.215 7.387 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -5.256 -0.936 8.209 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -4.299 -0.341 10.373 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -3.099 0.683 9.610 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -4.815 2.219 8.814 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -6.094 1.141 9.337 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -5.457 1.444 11.687 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -4.064 2.401 11.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -5.899 3.801 11.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -5.558 4.063 10.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -6.907 3.136 10.722 1.00 0.00 H new ATOM 1044 N ILE A 70 -1.470 -0.222 7.010 1.00 0.00 N ATOM 1045 CA ILE A 70 -0.170 0.431 6.914 1.00 0.00 C ATOM 1046 C ILE A 70 -0.300 1.942 7.075 1.00 0.00 C ATOM 1047 O ILE A 70 -0.925 2.613 6.254 1.00 0.00 O ATOM 1048 CB ILE A 70 0.516 0.125 5.570 1.00 0.00 C ATOM 1049 CG1 ILE A 70 0.602 -1.386 5.348 1.00 0.00 C ATOM 1050 CG2 ILE A 70 1.901 0.752 5.528 1.00 0.00 C ATOM 1051 CD1 ILE A 70 0.950 -1.770 3.927 1.00 0.00 C ATOM 0 H ILE A 70 -2.072 -0.086 6.198 1.00 0.00 H new ATOM 0 HA ILE A 70 0.443 0.034 7.723 1.00 0.00 H new ATOM 0 HB ILE A 70 -0.082 0.557 4.767 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.351 -1.802 6.022 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -0.353 -1.839 5.615 1.00 0.00 H new ATOM 0 HG21 ILE A 70 2.373 0.527 4.572 1.00 0.00 H new ATOM 0 HG22 ILE A 70 1.815 1.832 5.645 1.00 0.00 H new ATOM 0 HG23 ILE A 70 2.509 0.347 6.337 1.00 0.00 H new ATOM 0 HD11 ILE A 70 0.994 -2.856 3.844 1.00 0.00 H new ATOM 0 HD12 ILE A 70 0.189 -1.384 3.249 1.00 0.00 H new ATOM 0 HD13 ILE A 70 1.919 -1.347 3.663 1.00 0.00 H new ATOM 1063 N THR A 71 0.297 2.472 8.137 1.00 0.00 N ATOM 1064 CA THR A 71 0.250 3.904 8.405 1.00 0.00 C ATOM 1065 C THR A 71 1.402 4.630 7.721 1.00 0.00 C ATOM 1066 O THR A 71 2.556 4.207 7.808 1.00 0.00 O ATOM 1067 CB THR A 71 0.301 4.194 9.917 1.00 0.00 C ATOM 1068 OG1 THR A 71 -0.787 3.540 10.579 1.00 0.00 O ATOM 1069 CG2 THR A 71 0.236 5.691 10.183 1.00 0.00 C ATOM 0 H THR A 71 0.819 1.931 8.826 1.00 0.00 H new ATOM 0 HA THR A 71 -0.695 4.270 8.004 1.00 0.00 H new ATOM 0 HB THR A 71 1.245 3.812 10.306 1.00 0.00 H new ATOM 0 HG1 THR A 71 -0.447 3.038 11.349 1.00 0.00 H new ATOM 0 HG21 THR A 71 0.274 5.872 11.257 1.00 0.00 H new ATOM 0 HG22 THR A 71 1.082 6.183 9.703 1.00 0.00 H new ATOM 0 HG23 THR A 71 -0.694 6.092 9.780 1.00 0.00 H new ATOM 1077 N LEU A 72 1.084 5.726 7.041 1.00 0.00 N ATOM 1078 CA LEU A 72 2.093 6.512 6.340 1.00 0.00 C ATOM 1079 C LEU A 72 2.130 7.944 6.868 1.00 0.00 C ATOM 1080 O LEU A 72 1.089 8.547 7.122 1.00 0.00 O ATOM 1081 CB LEU A 72 1.812 6.517 4.836 1.00 0.00 C ATOM 1082 CG LEU A 72 2.196 5.246 4.078 1.00 0.00 C ATOM 1083 CD1 LEU A 72 3.664 4.916 4.299 1.00 0.00 C ATOM 1084 CD2 LEU A 72 1.315 4.082 4.506 1.00 0.00 C ATOM 0 H LEU A 72 0.135 6.091 6.960 1.00 0.00 H new ATOM 0 HA LEU A 72 3.065 6.053 6.519 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.748 6.698 4.686 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.344 7.357 4.390 1.00 0.00 H new ATOM 0 HG LEU A 72 2.040 5.420 3.013 1.00 0.00 H new ATOM 0 HD11 LEU A 72 3.919 4.008 3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.280 5.741 3.941 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.846 4.762 5.363 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.603 3.186 3.956 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.438 3.907 5.575 1.00 0.00 H new ATOM 0 HD23 LEU A 72 0.272 4.318 4.294 1.00 0.00 H new ATOM 1096 N GLU A 73 3.336 8.480 7.025 1.00 0.00 N ATOM 1097 CA GLU A 73 3.507 9.840 7.520 1.00 0.00 C ATOM 1098 C GLU A 73 4.440 10.637 6.611 1.00 0.00 C ATOM 1099 O GLU A 73 5.594 10.263 6.409 1.00 0.00 O ATOM 1100 CB GLU A 73 4.061 9.822 8.947 1.00 0.00 C ATOM 1101 CG GLU A 73 3.124 9.179 9.955 1.00 0.00 C ATOM 1102 CD GLU A 73 3.860 8.595 11.146 1.00 0.00 C ATOM 1103 OE1 GLU A 73 4.241 7.408 11.083 1.00 0.00 O ATOM 1104 OE2 GLU A 73 4.054 9.326 12.140 1.00 0.00 O ATOM 0 H GLU A 73 4.208 7.994 6.817 1.00 0.00 H new ATOM 0 HA GLU A 73 2.530 10.323 7.523 1.00 0.00 H new ATOM 0 HB2 GLU A 73 5.010 9.286 8.953 1.00 0.00 H new ATOM 0 HB3 GLU A 73 4.271 10.845 9.259 1.00 0.00 H new ATOM 0 HG2 GLU A 73 2.407 9.922 10.304 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.553 8.391 9.464 1.00 0.00 H new ATOM 1111 N GLY A 74 3.928 11.736 6.066 1.00 0.00 N ATOM 1112 CA GLY A 74 4.727 12.567 5.185 1.00 0.00 C ATOM 1113 C GLY A 74 3.878 13.473 4.315 1.00 0.00 C ATOM 1114 O GLY A 74 2.656 13.536 4.453 1.00 0.00 O ATOM 0 H GLY A 74 2.975 12.065 6.219 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.407 13.175 5.782 1.00 0.00 H new ATOM 0 HA3 GLY A 74 5.342 11.930 4.549 1.00 0.00 H new ATOM 1118 N PRO A 75 4.531 14.197 3.394 1.00 0.00 N ATOM 1119 CA PRO A 75 3.848 15.118 2.481 1.00 0.00 C ATOM 1120 C PRO A 75 3.001 14.386 1.446 1.00 0.00 C ATOM 1121 O PRO A 75 3.461 13.438 0.810 1.00 0.00 O ATOM 1122 CB PRO A 75 4.999 15.863 1.800 1.00 0.00 C ATOM 1123 CG PRO A 75 6.156 14.928 1.884 1.00 0.00 C ATOM 1124 CD PRO A 75 5.987 14.174 3.173 1.00 0.00 C ATOM 0 HA PRO A 75 3.152 15.771 3.007 1.00 0.00 H new ATOM 0 HB2 PRO A 75 4.758 16.103 0.764 1.00 0.00 H new ATOM 0 HB3 PRO A 75 5.214 16.805 2.304 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.170 14.247 1.033 1.00 0.00 H new ATOM 0 HG3 PRO A 75 7.100 15.473 1.872 1.00 0.00 H new ATOM 0 HD2 PRO A 75 6.365 13.155 3.095 1.00 0.00 H new ATOM 0 HD3 PRO A 75 6.525 14.652 3.992 1.00 0.00 H new ATOM 1132 N THR A 76 1.758 14.832 1.282 1.00 0.00 N ATOM 1133 CA THR A 76 0.847 14.219 0.325 1.00 0.00 C ATOM 1134 C THR A 76 1.570 13.852 -0.966 1.00 0.00 C ATOM 1135 O THR A 76 1.172 12.924 -1.669 1.00 0.00 O ATOM 1136 CB THR A 76 -0.331 15.155 -0.009 1.00 0.00 C ATOM 1137 OG1 THR A 76 -1.187 14.538 -0.976 1.00 0.00 O ATOM 1138 CG2 THR A 76 0.171 16.487 -0.544 1.00 0.00 C ATOM 0 H THR A 76 1.361 15.616 1.800 1.00 0.00 H new ATOM 0 HA THR A 76 0.461 13.313 0.793 1.00 0.00 H new ATOM 0 HB THR A 76 -0.892 15.339 0.907 1.00 0.00 H new ATOM 0 HG1 THR A 76 -1.934 15.138 -1.182 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.678 17.131 -0.773 1.00 0.00 H new ATOM 0 HG22 THR A 76 0.799 16.967 0.207 1.00 0.00 H new ATOM 0 HG23 THR A 76 0.753 16.319 -1.450 1.00 0.00 H new ATOM 1146 N GLU A 77 2.636 14.586 -1.271 1.00 0.00 N ATOM 1147 CA GLU A 77 3.414 14.336 -2.479 1.00 0.00 C ATOM 1148 C GLU A 77 4.152 13.004 -2.385 1.00 0.00 C ATOM 1149 O GLU A 77 4.002 12.137 -3.247 1.00 0.00 O ATOM 1150 CB GLU A 77 4.414 15.471 -2.712 1.00 0.00 C ATOM 1151 CG GLU A 77 5.352 15.225 -3.881 1.00 0.00 C ATOM 1152 CD GLU A 77 6.613 16.065 -3.806 1.00 0.00 C ATOM 1153 OE1 GLU A 77 6.573 17.235 -4.240 1.00 0.00 O ATOM 1154 OE2 GLU A 77 7.638 15.552 -3.310 1.00 0.00 O ATOM 0 H GLU A 77 2.980 15.357 -0.699 1.00 0.00 H new ATOM 0 HA GLU A 77 2.724 14.290 -3.322 1.00 0.00 H new ATOM 0 HB2 GLU A 77 3.866 16.397 -2.886 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.005 15.615 -1.807 1.00 0.00 H new ATOM 0 HG2 GLU A 77 5.624 14.170 -3.907 1.00 0.00 H new ATOM 0 HG3 GLU A 77 4.830 15.443 -4.813 1.00 0.00 H new ATOM 1161 N ASP A 78 4.949 12.850 -1.334 1.00 0.00 N ATOM 1162 CA ASP A 78 5.711 11.624 -1.126 1.00 0.00 C ATOM 1163 C ASP A 78 4.796 10.482 -0.691 1.00 0.00 C ATOM 1164 O ASP A 78 4.915 9.358 -1.178 1.00 0.00 O ATOM 1165 CB ASP A 78 6.801 11.847 -0.077 1.00 0.00 C ATOM 1166 CG ASP A 78 7.825 12.876 -0.515 1.00 0.00 C ATOM 1167 OD1 ASP A 78 8.261 12.818 -1.683 1.00 0.00 O ATOM 1168 OD2 ASP A 78 8.189 13.740 0.310 1.00 0.00 O ATOM 0 H ASP A 78 5.084 13.558 -0.613 1.00 0.00 H new ATOM 0 HA ASP A 78 6.178 11.352 -2.072 1.00 0.00 H new ATOM 0 HB2 ASP A 78 6.341 12.171 0.857 1.00 0.00 H new ATOM 0 HB3 ASP A 78 7.304 10.902 0.126 1.00 0.00 H new ATOM 1173 N VAL A 79 3.884 10.780 0.229 1.00 0.00 N ATOM 1174 CA VAL A 79 2.948 9.779 0.729 1.00 0.00 C ATOM 1175 C VAL A 79 2.234 9.072 -0.417 1.00 0.00 C ATOM 1176 O VAL A 79 2.095 7.849 -0.416 1.00 0.00 O ATOM 1177 CB VAL A 79 1.898 10.410 1.662 1.00 0.00 C ATOM 1178 CG1 VAL A 79 0.934 9.351 2.174 1.00 0.00 C ATOM 1179 CG2 VAL A 79 2.577 11.129 2.819 1.00 0.00 C ATOM 0 H VAL A 79 3.773 11.706 0.643 1.00 0.00 H new ATOM 0 HA VAL A 79 3.533 9.052 1.291 1.00 0.00 H new ATOM 0 HB VAL A 79 1.326 11.144 1.094 1.00 0.00 H new ATOM 0 HG11 VAL A 79 0.199 9.815 2.832 1.00 0.00 H new ATOM 0 HG12 VAL A 79 0.423 8.886 1.331 1.00 0.00 H new ATOM 0 HG13 VAL A 79 1.487 8.592 2.727 1.00 0.00 H new ATOM 0 HG21 VAL A 79 1.820 11.569 3.468 1.00 0.00 H new ATOM 0 HG22 VAL A 79 3.175 10.418 3.389 1.00 0.00 H new ATOM 0 HG23 VAL A 79 3.223 11.916 2.430 1.00 0.00 H new ATOM 1189 N SER A 80 1.784 9.851 -1.396 1.00 0.00 N ATOM 1190 CA SER A 80 1.080 9.299 -2.549 1.00 0.00 C ATOM 1191 C SER A 80 1.968 8.319 -3.308 1.00 0.00 C ATOM 1192 O SER A 80 1.494 7.309 -3.828 1.00 0.00 O ATOM 1193 CB SER A 80 0.628 10.424 -3.482 1.00 0.00 C ATOM 1194 OG SER A 80 -0.180 9.921 -4.531 1.00 0.00 O ATOM 0 H SER A 80 1.894 10.865 -1.414 1.00 0.00 H new ATOM 0 HA SER A 80 0.203 8.762 -2.187 1.00 0.00 H new ATOM 0 HB2 SER A 80 0.071 11.170 -2.915 1.00 0.00 H new ATOM 0 HB3 SER A 80 1.500 10.927 -3.899 1.00 0.00 H new ATOM 0 HG SER A 80 -0.458 10.659 -5.113 1.00 0.00 H new ATOM 1200 N VAL A 81 3.260 8.625 -3.369 1.00 0.00 N ATOM 1201 CA VAL A 81 4.216 7.771 -4.065 1.00 0.00 C ATOM 1202 C VAL A 81 4.477 6.488 -3.284 1.00 0.00 C ATOM 1203 O VAL A 81 4.324 5.387 -3.810 1.00 0.00 O ATOM 1204 CB VAL A 81 5.554 8.499 -4.297 1.00 0.00 C ATOM 1205 CG1 VAL A 81 6.544 7.584 -5.001 1.00 0.00 C ATOM 1206 CG2 VAL A 81 5.333 9.776 -5.094 1.00 0.00 C ATOM 0 H VAL A 81 3.669 9.458 -2.945 1.00 0.00 H new ATOM 0 HA VAL A 81 3.774 7.522 -5.030 1.00 0.00 H new ATOM 0 HB VAL A 81 5.974 8.771 -3.329 1.00 0.00 H new ATOM 0 HG11 VAL A 81 7.483 8.115 -5.157 1.00 0.00 H new ATOM 0 HG12 VAL A 81 6.724 6.701 -4.387 1.00 0.00 H new ATOM 0 HG13 VAL A 81 6.136 7.279 -5.965 1.00 0.00 H new ATOM 0 HG21 VAL A 81 6.288 10.278 -5.249 1.00 0.00 H new ATOM 0 HG22 VAL A 81 4.891 9.530 -6.060 1.00 0.00 H new ATOM 0 HG23 VAL A 81 4.661 10.436 -4.545 1.00 0.00 H new ATOM 1216 N ALA A 82 4.872 6.640 -2.023 1.00 0.00 N ATOM 1217 CA ALA A 82 5.152 5.494 -1.168 1.00 0.00 C ATOM 1218 C ALA A 82 3.930 4.591 -1.043 1.00 0.00 C ATOM 1219 O ALA A 82 4.016 3.382 -1.261 1.00 0.00 O ATOM 1220 CB ALA A 82 5.610 5.960 0.206 1.00 0.00 C ATOM 0 H ALA A 82 5.005 7.545 -1.572 1.00 0.00 H new ATOM 0 HA ALA A 82 5.953 4.915 -1.628 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.816 5.093 0.834 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.516 6.558 0.104 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.827 6.563 0.665 1.00 0.00 H new ATOM 1226 N GLN A 83 2.795 5.184 -0.689 1.00 0.00 N ATOM 1227 CA GLN A 83 1.556 4.431 -0.534 1.00 0.00 C ATOM 1228 C GLN A 83 1.240 3.637 -1.797 1.00 0.00 C ATOM 1229 O GLN A 83 0.861 2.468 -1.727 1.00 0.00 O ATOM 1230 CB GLN A 83 0.397 5.376 -0.209 1.00 0.00 C ATOM 1231 CG GLN A 83 -0.247 5.995 -1.438 1.00 0.00 C ATOM 1232 CD GLN A 83 -1.518 6.755 -1.112 1.00 0.00 C ATOM 1233 OE1 GLN A 83 -1.488 7.761 -0.402 1.00 0.00 O ATOM 1234 NE2 GLN A 83 -2.643 6.275 -1.629 1.00 0.00 N ATOM 0 H GLN A 83 2.707 6.183 -0.504 1.00 0.00 H new ATOM 0 HA GLN A 83 1.687 3.731 0.291 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -0.361 4.828 0.351 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.760 6.172 0.441 1.00 0.00 H new ATOM 0 HG2 GLN A 83 0.464 6.671 -1.914 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.473 5.210 -2.159 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -2.620 5.438 -2.212 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -3.530 6.743 -1.443 1.00 0.00 H new ATOM 1243 N GLU A 84 1.397 4.279 -2.950 1.00 0.00 N ATOM 1244 CA GLU A 84 1.127 3.632 -4.228 1.00 0.00 C ATOM 1245 C GLU A 84 2.071 2.453 -4.451 1.00 0.00 C ATOM 1246 O GLU A 84 1.647 1.378 -4.873 1.00 0.00 O ATOM 1247 CB GLU A 84 1.267 4.636 -5.373 1.00 0.00 C ATOM 1248 CG GLU A 84 0.572 4.201 -6.653 1.00 0.00 C ATOM 1249 CD GLU A 84 0.837 5.144 -7.810 1.00 0.00 C ATOM 1250 OE1 GLU A 84 0.248 6.245 -7.824 1.00 0.00 O ATOM 1251 OE2 GLU A 84 1.633 4.782 -8.702 1.00 0.00 O ATOM 0 H GLU A 84 1.710 5.247 -3.025 1.00 0.00 H new ATOM 0 HA GLU A 84 0.104 3.257 -4.207 1.00 0.00 H new ATOM 0 HB2 GLU A 84 0.858 5.595 -5.056 1.00 0.00 H new ATOM 0 HB3 GLU A 84 2.326 4.793 -5.580 1.00 0.00 H new ATOM 0 HG2 GLU A 84 0.907 3.199 -6.922 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -0.502 4.141 -6.477 1.00 0.00 H new ATOM 1258 N GLN A 85 3.351 2.665 -4.163 1.00 0.00 N ATOM 1259 CA GLN A 85 4.355 1.622 -4.334 1.00 0.00 C ATOM 1260 C GLN A 85 4.002 0.387 -3.511 1.00 0.00 C ATOM 1261 O GLN A 85 4.194 -0.744 -3.959 1.00 0.00 O ATOM 1262 CB GLN A 85 5.735 2.141 -3.928 1.00 0.00 C ATOM 1263 CG GLN A 85 6.403 2.991 -4.997 1.00 0.00 C ATOM 1264 CD GLN A 85 7.875 3.229 -4.719 1.00 0.00 C ATOM 1265 OE1 GLN A 85 8.444 2.652 -3.791 1.00 0.00 O ATOM 1266 NE2 GLN A 85 8.499 4.081 -5.523 1.00 0.00 N ATOM 0 H GLN A 85 3.717 3.549 -3.810 1.00 0.00 H new ATOM 0 HA GLN A 85 4.375 1.342 -5.387 1.00 0.00 H new ATOM 0 HB2 GLN A 85 5.639 2.729 -3.015 1.00 0.00 H new ATOM 0 HB3 GLN A 85 6.379 1.293 -3.695 1.00 0.00 H new ATOM 0 HG2 GLN A 85 6.295 2.502 -5.965 1.00 0.00 H new ATOM 0 HG3 GLN A 85 5.890 3.951 -5.066 1.00 0.00 H new ATOM 0 HE21 GLN A 85 7.988 4.536 -6.279 1.00 0.00 H new ATOM 0 HE22 GLN A 85 9.490 4.280 -5.385 1.00 0.00 H new ATOM 1275 N ILE A 86 3.485 0.612 -2.308 1.00 0.00 N ATOM 1276 CA ILE A 86 3.103 -0.483 -1.425 1.00 0.00 C ATOM 1277 C ILE A 86 1.845 -1.183 -1.927 1.00 0.00 C ATOM 1278 O ILE A 86 1.750 -2.409 -1.890 1.00 0.00 O ATOM 1279 CB ILE A 86 2.862 0.013 0.013 1.00 0.00 C ATOM 1280 CG1 ILE A 86 4.121 0.686 0.563 1.00 0.00 C ATOM 1281 CG2 ILE A 86 2.439 -1.142 0.908 1.00 0.00 C ATOM 1282 CD1 ILE A 86 3.899 1.408 1.874 1.00 0.00 C ATOM 0 H ILE A 86 3.321 1.542 -1.923 1.00 0.00 H new ATOM 0 HA ILE A 86 3.932 -1.191 -1.423 1.00 0.00 H new ATOM 0 HB ILE A 86 2.058 0.749 -0.003 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.896 -0.068 0.700 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.495 1.396 -0.174 1.00 0.00 H new ATOM 0 HG21 ILE A 86 2.272 -0.775 1.921 1.00 0.00 H new ATOM 0 HG22 ILE A 86 1.518 -1.581 0.525 1.00 0.00 H new ATOM 0 HG23 ILE A 86 3.223 -1.899 0.920 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.834 1.861 2.203 1.00 0.00 H new ATOM 0 HD12 ILE A 86 3.148 2.186 1.738 1.00 0.00 H new ATOM 0 HD13 ILE A 86 3.555 0.698 2.626 1.00 0.00 H new ATOM 1294 N GLU A 87 0.884 -0.395 -2.396 1.00 0.00 N ATOM 1295 CA GLU A 87 -0.368 -0.940 -2.907 1.00 0.00 C ATOM 1296 C GLU A 87 -0.109 -1.928 -4.041 1.00 0.00 C ATOM 1297 O GLU A 87 -0.843 -2.901 -4.211 1.00 0.00 O ATOM 1298 CB GLU A 87 -1.279 0.187 -3.398 1.00 0.00 C ATOM 1299 CG GLU A 87 -1.965 0.948 -2.274 1.00 0.00 C ATOM 1300 CD GLU A 87 -3.265 1.592 -2.714 1.00 0.00 C ATOM 1301 OE1 GLU A 87 -4.231 0.851 -2.993 1.00 0.00 O ATOM 1302 OE2 GLU A 87 -3.316 2.839 -2.781 1.00 0.00 O ATOM 0 H GLU A 87 0.948 0.622 -2.433 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.863 -1.469 -2.092 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -0.690 0.886 -3.992 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -2.038 -0.232 -4.058 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -2.163 0.266 -1.447 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -1.292 1.718 -1.898 1.00 0.00 H new ATOM 1309 N GLY A 88 0.941 -1.670 -4.815 1.00 0.00 N ATOM 1310 CA GLY A 88 1.279 -2.544 -5.923 1.00 0.00 C ATOM 1311 C GLY A 88 1.748 -3.909 -5.462 1.00 0.00 C ATOM 1312 O GLY A 88 1.339 -4.931 -6.012 1.00 0.00 O ATOM 0 H GLY A 88 1.564 -0.871 -4.694 1.00 0.00 H new ATOM 0 HA2 GLY A 88 0.408 -2.661 -6.568 1.00 0.00 H new ATOM 0 HA3 GLY A 88 2.060 -2.078 -6.524 1.00 0.00 H new ATOM 1316 N MET A 89 2.610 -3.928 -4.450 1.00 0.00 N ATOM 1317 CA MET A 89 3.135 -5.179 -3.916 1.00 0.00 C ATOM 1318 C MET A 89 2.081 -5.897 -3.077 1.00 0.00 C ATOM 1319 O MET A 89 2.129 -7.116 -2.914 1.00 0.00 O ATOM 1320 CB MET A 89 4.382 -4.914 -3.071 1.00 0.00 C ATOM 1321 CG MET A 89 4.075 -4.352 -1.693 1.00 0.00 C ATOM 1322 SD MET A 89 5.451 -4.540 -0.543 1.00 0.00 S ATOM 1323 CE MET A 89 5.249 -3.077 0.470 1.00 0.00 C ATOM 0 H MET A 89 2.959 -3.091 -3.984 1.00 0.00 H new ATOM 0 HA MET A 89 3.404 -5.819 -4.756 1.00 0.00 H new ATOM 0 HB2 MET A 89 4.939 -5.844 -2.959 1.00 0.00 H new ATOM 0 HB3 MET A 89 5.029 -4.217 -3.603 1.00 0.00 H new ATOM 0 HG2 MET A 89 3.824 -3.295 -1.784 1.00 0.00 H new ATOM 0 HG3 MET A 89 3.197 -4.854 -1.288 1.00 0.00 H new ATOM 0 HE1 MET A 89 6.122 -2.955 1.111 1.00 0.00 H new ATOM 0 HE2 MET A 89 5.145 -2.202 -0.171 1.00 0.00 H new ATOM 0 HE3 MET A 89 4.357 -3.182 1.087 1.00 0.00 H new ATOM 1333 N VAL A 90 1.132 -5.132 -2.547 1.00 0.00 N ATOM 1334 CA VAL A 90 0.067 -5.695 -1.727 1.00 0.00 C ATOM 1335 C VAL A 90 -0.913 -6.501 -2.573 1.00 0.00 C ATOM 1336 O VAL A 90 -1.244 -7.641 -2.244 1.00 0.00 O ATOM 1337 CB VAL A 90 -0.706 -4.594 -0.976 1.00 0.00 C ATOM 1338 CG1 VAL A 90 -1.841 -5.197 -0.163 1.00 0.00 C ATOM 1339 CG2 VAL A 90 0.235 -3.796 -0.086 1.00 0.00 C ATOM 0 H VAL A 90 1.079 -4.121 -2.671 1.00 0.00 H new ATOM 0 HA VAL A 90 0.543 -6.354 -1.001 1.00 0.00 H new ATOM 0 HB VAL A 90 -1.140 -3.914 -1.709 1.00 0.00 H new ATOM 0 HG11 VAL A 90 -2.375 -4.404 0.360 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -2.528 -5.719 -0.829 1.00 0.00 H new ATOM 0 HG13 VAL A 90 -1.434 -5.901 0.563 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -0.327 -3.023 0.437 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.700 -4.462 0.641 1.00 0.00 H new ATOM 0 HG23 VAL A 90 1.008 -3.331 -0.698 1.00 0.00 H new ATOM 1349 N LYS A 91 -1.372 -5.902 -3.666 1.00 0.00 N ATOM 1350 CA LYS A 91 -2.312 -6.564 -4.563 1.00 0.00 C ATOM 1351 C LYS A 91 -1.670 -7.780 -5.224 1.00 0.00 C ATOM 1352 O LYS A 91 -2.276 -8.850 -5.297 1.00 0.00 O ATOM 1353 CB LYS A 91 -2.801 -5.586 -5.635 1.00 0.00 C ATOM 1354 CG LYS A 91 -3.613 -6.246 -6.736 1.00 0.00 C ATOM 1355 CD LYS A 91 -5.094 -6.269 -6.399 1.00 0.00 C ATOM 1356 CE LYS A 91 -5.475 -7.529 -5.638 1.00 0.00 C ATOM 1357 NZ LYS A 91 -6.914 -7.535 -5.258 1.00 0.00 N ATOM 0 H LYS A 91 -1.108 -4.959 -3.952 1.00 0.00 H new ATOM 0 HA LYS A 91 -3.163 -6.901 -3.972 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -3.407 -4.814 -5.161 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -1.940 -5.087 -6.080 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -3.460 -5.710 -7.673 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -3.258 -7.265 -6.890 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -5.346 -5.392 -5.802 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -5.678 -6.207 -7.317 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -5.258 -8.403 -6.252 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -4.862 -7.610 -4.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -7.133 -8.411 -4.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -7.116 -6.715 -4.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -7.500 -7.484 -6.116 1.00 0.00 H new ATOM 1371 N ASP A 92 -0.443 -7.610 -5.701 1.00 0.00 N ATOM 1372 CA ASP A 92 0.282 -8.694 -6.353 1.00 0.00 C ATOM 1373 C ASP A 92 0.395 -9.903 -5.430 1.00 0.00 C ATOM 1374 O ASP A 92 0.275 -11.047 -5.870 1.00 0.00 O ATOM 1375 CB ASP A 92 1.675 -8.224 -6.774 1.00 0.00 C ATOM 1376 CG ASP A 92 2.233 -9.030 -7.931 1.00 0.00 C ATOM 1377 OD1 ASP A 92 2.298 -10.272 -7.813 1.00 0.00 O ATOM 1378 OD2 ASP A 92 2.603 -8.419 -8.954 1.00 0.00 O ATOM 0 H ASP A 92 0.072 -6.731 -5.649 1.00 0.00 H new ATOM 0 HA ASP A 92 -0.276 -8.989 -7.242 1.00 0.00 H new ATOM 0 HB2 ASP A 92 1.631 -7.172 -7.056 1.00 0.00 H new ATOM 0 HB3 ASP A 92 2.353 -8.298 -5.923 1.00 0.00 H new ATOM 1383 N LEU A 93 0.628 -9.643 -4.149 1.00 0.00 N ATOM 1384 CA LEU A 93 0.760 -10.710 -3.162 1.00 0.00 C ATOM 1385 C LEU A 93 -0.543 -11.490 -3.028 1.00 0.00 C ATOM 1386 O LEU A 93 -0.558 -12.717 -3.140 1.00 0.00 O ATOM 1387 CB LEU A 93 1.162 -10.130 -1.805 1.00 0.00 C ATOM 1388 CG LEU A 93 2.646 -9.810 -1.627 1.00 0.00 C ATOM 1389 CD1 LEU A 93 2.847 -8.833 -0.477 1.00 0.00 C ATOM 1390 CD2 LEU A 93 3.443 -11.085 -1.390 1.00 0.00 C ATOM 0 H LEU A 93 0.730 -8.702 -3.768 1.00 0.00 H new ATOM 0 HA LEU A 93 1.538 -11.393 -3.503 1.00 0.00 H new ATOM 0 HB2 LEU A 93 0.591 -9.216 -1.639 1.00 0.00 H new ATOM 0 HB3 LEU A 93 0.867 -10.836 -1.029 1.00 0.00 H new ATOM 0 HG LEU A 93 3.009 -9.343 -2.543 1.00 0.00 H new ATOM 0 HD11 LEU A 93 3.909 -8.617 -0.365 1.00 0.00 H new ATOM 0 HD12 LEU A 93 2.309 -7.909 -0.686 1.00 0.00 H new ATOM 0 HD13 LEU A 93 2.467 -9.273 0.445 1.00 0.00 H new ATOM 0 HD21 LEU A 93 4.497 -10.837 -1.266 1.00 0.00 H new ATOM 0 HD22 LEU A 93 3.078 -11.580 -0.490 1.00 0.00 H new ATOM 0 HD23 LEU A 93 3.325 -11.752 -2.244 1.00 0.00 H new ATOM 1402 N ILE A 94 -1.636 -10.773 -2.790 1.00 0.00 N ATOM 1403 CA ILE A 94 -2.944 -11.399 -2.644 1.00 0.00 C ATOM 1404 C ILE A 94 -3.344 -12.139 -3.916 1.00 0.00 C ATOM 1405 O ILE A 94 -3.775 -13.290 -3.866 1.00 0.00 O ATOM 1406 CB ILE A 94 -4.029 -10.360 -2.306 1.00 0.00 C ATOM 1407 CG1 ILE A 94 -3.680 -9.629 -1.008 1.00 0.00 C ATOM 1408 CG2 ILE A 94 -5.389 -11.034 -2.190 1.00 0.00 C ATOM 1409 CD1 ILE A 94 -4.323 -8.265 -0.891 1.00 0.00 C ATOM 0 H ILE A 94 -1.642 -9.758 -2.694 1.00 0.00 H new ATOM 0 HA ILE A 94 -2.864 -12.111 -1.822 1.00 0.00 H new ATOM 0 HB ILE A 94 -4.074 -9.628 -3.113 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -3.990 -10.241 -0.161 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -2.598 -9.518 -0.943 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.146 -10.287 -1.951 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.639 -11.514 -3.136 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -5.357 -11.784 -1.400 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -4.032 -7.805 0.053 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -3.994 -7.636 -1.718 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -5.407 -8.370 -0.924 1.00 0.00 H new ATOM 1421 N ASN A 95 -3.194 -11.471 -5.055 1.00 0.00 N ATOM 1422 CA ASN A 95 -3.538 -12.067 -6.341 1.00 0.00 C ATOM 1423 C ASN A 95 -2.738 -13.343 -6.581 1.00 0.00 C ATOM 1424 O ASN A 95 -3.286 -14.363 -6.998 1.00 0.00 O ATOM 1425 CB ASN A 95 -3.284 -11.070 -7.473 1.00 0.00 C ATOM 1426 CG ASN A 95 -4.495 -10.205 -7.767 1.00 0.00 C ATOM 1427 OD1 ASN A 95 -5.633 -10.611 -7.530 1.00 0.00 O ATOM 1428 ND2 ASN A 95 -4.254 -9.007 -8.286 1.00 0.00 N ATOM 0 H ASN A 95 -2.837 -10.517 -5.114 1.00 0.00 H new ATOM 0 HA ASN A 95 -4.597 -12.323 -6.323 1.00 0.00 H new ATOM 0 HB2 ASN A 95 -2.441 -10.432 -7.208 1.00 0.00 H new ATOM 0 HB3 ASN A 95 -3.002 -11.613 -8.375 1.00 0.00 H new ATOM 0 HD21 ASN A 95 -5.029 -8.381 -8.505 1.00 0.00 H new ATOM 0 HD22 ASN A 95 -3.294 -8.713 -8.466 1.00 0.00 H new