USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=14 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 :FLIP amide:sc= 0 F(o=-3.3,f=-1.9) USER MOD Set 1.2: A 56 MET CE :methyl 152:sc= -0.293 (180deg=0) USER MOD Set 1.3: A 85 GLN :FLIP amide:sc= -1.64! F(o=-3.7,f=-1.9!) USER MOD Single : A 27 THR OG1 : rot 32:sc= -0.177 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 15:sc= 0.142 USER MOD Single : A 35 SER OG : rot -96:sc= 0.754 USER MOD Single : A 38 HIS : no HD1:sc= -2.25! X(o=-2.3!,f=-2.6) USER MOD Single : A 48 ASN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 51 LYS NZ :NH3+ 155:sc= -0.0132 (180deg=-0.529) USER MOD Single : A 53 THR OG1 : rot 0:sc= 0.801 USER MOD Single : A 54 GLN : amide:sc= -0.481 K(o=-0.48,f=-3.2!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= 0 X(o=0,f=-0.094) 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= 0.0831 USER MOD Single : A 83 GLN : amide:sc= -0.0207 K(o=-0.021,f=-2.7!) USER MOD Single : A 89 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 152:sc= -0.427 (180deg=-1.41!) USER MOD Single : A 95 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 357 N THR A 27 1.139 15.227 6.148 1.00 0.00 N ATOM 358 CA THR A 27 -0.003 14.405 5.765 1.00 0.00 C ATOM 359 C THR A 27 0.177 12.964 6.228 1.00 0.00 C ATOM 360 O THR A 27 1.208 12.342 5.969 1.00 0.00 O ATOM 361 CB THR A 27 -0.218 14.418 4.239 1.00 0.00 C ATOM 362 OG1 THR A 27 -0.741 15.687 3.830 1.00 0.00 O ATOM 363 CG2 THR A 27 -1.171 13.311 3.817 1.00 0.00 C ATOM 0 HA THR A 27 -0.879 14.834 6.252 1.00 0.00 H new ATOM 0 HB THR A 27 0.745 14.249 3.757 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.396 16.389 4.421 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.307 13.340 2.736 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.756 12.345 4.104 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.134 13.453 4.308 1.00 0.00 H new ATOM 371 N VAL A 28 -0.832 12.437 6.914 1.00 0.00 N ATOM 372 CA VAL A 28 -0.786 11.068 7.412 1.00 0.00 C ATOM 373 C VAL A 28 -1.972 10.257 6.902 1.00 0.00 C ATOM 374 O VAL A 28 -3.111 10.478 7.314 1.00 0.00 O ATOM 375 CB VAL A 28 -0.777 11.031 8.953 1.00 0.00 C ATOM 376 CG1 VAL A 28 -0.603 9.604 9.451 1.00 0.00 C ATOM 377 CG2 VAL A 28 0.318 11.933 9.500 1.00 0.00 C ATOM 0 H VAL A 28 -1.692 12.938 7.138 1.00 0.00 H new ATOM 0 HA VAL A 28 0.139 10.627 7.040 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.736 11.402 9.315 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.599 9.597 10.541 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.426 8.989 9.087 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.341 9.202 9.082 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.310 11.895 10.589 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.286 11.594 9.132 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.143 12.958 9.171 1.00 0.00 H new ATOM 387 N SER A 29 -1.698 9.317 6.004 1.00 0.00 N ATOM 388 CA SER A 29 -2.742 8.475 5.434 1.00 0.00 C ATOM 389 C SER A 29 -2.417 6.998 5.632 1.00 0.00 C ATOM 390 O SER A 29 -1.263 6.628 5.848 1.00 0.00 O ATOM 391 CB SER A 29 -2.914 8.776 3.944 1.00 0.00 C ATOM 392 OG SER A 29 -3.776 9.882 3.743 1.00 0.00 O ATOM 0 H SER A 29 -0.760 9.119 5.655 1.00 0.00 H new ATOM 0 HA SER A 29 -3.675 8.696 5.952 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.942 8.983 3.497 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.318 7.900 3.437 1.00 0.00 H new ATOM 0 HG SER A 29 -3.868 10.055 2.783 1.00 0.00 H new ATOM 398 N SER A 30 -3.444 6.157 5.557 1.00 0.00 N ATOM 399 CA SER A 30 -3.270 4.719 5.731 1.00 0.00 C ATOM 400 C SER A 30 -3.758 3.960 4.502 1.00 0.00 C ATOM 401 O SER A 30 -4.626 4.435 3.768 1.00 0.00 O ATOM 402 CB SER A 30 -4.023 4.241 6.974 1.00 0.00 C ATOM 403 OG SER A 30 -3.662 2.911 7.308 1.00 0.00 O ATOM 0 H SER A 30 -4.405 6.447 5.377 1.00 0.00 H new ATOM 0 HA SER A 30 -2.206 4.519 5.860 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.804 4.902 7.812 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.097 4.296 6.796 1.00 0.00 H new ATOM 0 HG SER A 30 -2.846 2.663 6.826 1.00 0.00 H new ATOM 409 N VAL A 31 -3.196 2.777 4.283 1.00 0.00 N ATOM 410 CA VAL A 31 -3.573 1.949 3.144 1.00 0.00 C ATOM 411 C VAL A 31 -4.118 0.600 3.600 1.00 0.00 C ATOM 412 O VAL A 31 -3.401 -0.200 4.200 1.00 0.00 O ATOM 413 CB VAL A 31 -2.379 1.714 2.199 1.00 0.00 C ATOM 414 CG1 VAL A 31 -2.791 0.843 1.023 1.00 0.00 C ATOM 415 CG2 VAL A 31 -1.812 3.041 1.718 1.00 0.00 C ATOM 0 H VAL A 31 -2.477 2.369 4.880 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.352 2.490 2.606 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.599 1.190 2.751 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.934 0.688 0.367 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.145 -0.120 1.390 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.589 1.335 0.467 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.969 2.856 1.052 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.584 3.594 1.183 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.476 3.625 2.575 1.00 0.00 H new ATOM 425 N ALA A 32 -5.392 0.354 3.312 1.00 0.00 N ATOM 426 CA ALA A 32 -6.033 -0.899 3.692 1.00 0.00 C ATOM 427 C ALA A 32 -5.194 -2.097 3.261 1.00 0.00 C ATOM 428 O ALA A 32 -5.180 -2.467 2.088 1.00 0.00 O ATOM 429 CB ALA A 32 -7.426 -0.983 3.085 1.00 0.00 C ATOM 0 H ALA A 32 -6.000 1.006 2.817 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.119 -0.920 4.778 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.894 -1.923 3.376 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.030 -0.150 3.445 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -7.353 -0.936 1.998 1.00 0.00 H new ATOM 435 N ALA A 33 -4.494 -2.698 4.218 1.00 0.00 N ATOM 436 CA ALA A 33 -3.653 -3.855 3.938 1.00 0.00 C ATOM 437 C ALA A 33 -3.752 -4.888 5.054 1.00 0.00 C ATOM 438 O ALA A 33 -3.850 -4.554 6.236 1.00 0.00 O ATOM 439 CB ALA A 33 -2.208 -3.421 3.742 1.00 0.00 C ATOM 0 H ALA A 33 -4.493 -2.402 5.194 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.009 -4.319 3.018 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.591 -4.295 3.534 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.147 -2.726 2.905 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.849 -2.931 4.647 1.00 0.00 H new ATOM 445 N PRO A 34 -3.727 -6.175 4.675 1.00 0.00 N ATOM 446 CA PRO A 34 -3.812 -7.283 5.630 1.00 0.00 C ATOM 447 C PRO A 34 -2.556 -7.409 6.487 1.00 0.00 C ATOM 448 O PRO A 34 -1.604 -6.647 6.324 1.00 0.00 O ATOM 449 CB PRO A 34 -3.972 -8.513 4.733 1.00 0.00 C ATOM 450 CG PRO A 34 -3.353 -8.120 3.436 1.00 0.00 C ATOM 451 CD PRO A 34 -3.612 -6.646 3.285 1.00 0.00 C ATOM 0 HA PRO A 34 -4.628 -7.147 6.340 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.474 -9.383 5.162 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -5.022 -8.777 4.607 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.284 -8.331 3.434 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.790 -8.680 2.609 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.799 -6.147 2.758 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.524 -6.454 2.719 1.00 0.00 H new ATOM 459 N SER A 35 -2.561 -8.376 7.398 1.00 0.00 N ATOM 460 CA SER A 35 -1.424 -8.600 8.282 1.00 0.00 C ATOM 461 C SER A 35 -0.902 -10.027 8.147 1.00 0.00 C ATOM 462 O SER A 35 0.243 -10.316 8.494 1.00 0.00 O ATOM 463 CB SER A 35 -1.818 -8.325 9.736 1.00 0.00 C ATOM 464 OG SER A 35 -2.610 -9.378 10.256 1.00 0.00 O ATOM 0 H SER A 35 -3.341 -9.017 7.543 1.00 0.00 H new ATOM 0 HA SER A 35 -0.630 -7.912 7.991 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.921 -8.206 10.343 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.370 -7.387 9.796 1.00 0.00 H new ATOM 0 HG SER A 35 -3.558 -9.146 10.172 1.00 0.00 H new ATOM 470 N TRP A 36 -1.749 -10.913 7.639 1.00 0.00 N ATOM 471 CA TRP A 36 -1.374 -12.311 7.456 1.00 0.00 C ATOM 472 C TRP A 36 -0.208 -12.439 6.482 1.00 0.00 C ATOM 473 O TRP A 36 0.431 -13.489 6.397 1.00 0.00 O ATOM 474 CB TRP A 36 -2.570 -13.119 6.949 1.00 0.00 C ATOM 475 CG TRP A 36 -3.108 -12.625 5.641 1.00 0.00 C ATOM 476 CD1 TRP A 36 -4.105 -11.709 5.459 1.00 0.00 C ATOM 477 CD2 TRP A 36 -2.682 -13.022 4.333 1.00 0.00 C ATOM 478 NE1 TRP A 36 -4.324 -11.512 4.116 1.00 0.00 N ATOM 479 CE2 TRP A 36 -3.463 -12.305 3.405 1.00 0.00 C ATOM 480 CE3 TRP A 36 -1.715 -13.910 3.856 1.00 0.00 C ATOM 481 CZ2 TRP A 36 -3.305 -12.453 2.030 1.00 0.00 C ATOM 482 CZ3 TRP A 36 -1.561 -14.056 2.490 1.00 0.00 C ATOM 483 CH2 TRP A 36 -2.352 -13.330 1.590 1.00 0.00 C ATOM 0 H TRP A 36 -2.700 -10.689 7.346 1.00 0.00 H new ATOM 0 HA TRP A 36 -1.061 -12.707 8.422 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -2.275 -14.163 6.842 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -3.364 -13.087 7.695 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -4.642 -11.212 6.253 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -5.015 -10.878 3.715 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -1.099 -14.472 4.542 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -3.914 -11.895 1.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -0.818 -14.742 2.110 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.207 -13.465 0.528 1.00 0.00 H new ATOM 494 N LEU A 37 0.065 -11.366 5.748 1.00 0.00 N ATOM 495 CA LEU A 37 1.156 -11.358 4.779 1.00 0.00 C ATOM 496 C LEU A 37 2.231 -10.355 5.178 1.00 0.00 C ATOM 497 O LEU A 37 2.934 -9.809 4.326 1.00 0.00 O ATOM 498 CB LEU A 37 0.622 -11.025 3.385 1.00 0.00 C ATOM 499 CG LEU A 37 -0.352 -9.849 3.302 1.00 0.00 C ATOM 500 CD1 LEU A 37 0.405 -8.529 3.296 1.00 0.00 C ATOM 501 CD2 LEU A 37 -1.229 -9.968 2.064 1.00 0.00 C ATOM 0 H LEU A 37 -0.454 -10.490 5.805 1.00 0.00 H new ATOM 0 HA LEU A 37 1.603 -12.352 4.762 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.470 -10.815 2.734 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.126 -11.910 2.987 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.995 -9.872 4.182 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.304 -7.703 3.237 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.989 -8.440 4.212 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.073 -8.496 2.435 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.916 -9.122 2.022 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.602 -9.971 1.173 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.799 -10.896 2.110 1.00 0.00 H new ATOM 513 N HIS A 38 2.358 -10.116 6.480 1.00 0.00 N ATOM 514 CA HIS A 38 3.351 -9.180 6.993 1.00 0.00 C ATOM 515 C HIS A 38 4.763 -9.729 6.808 1.00 0.00 C ATOM 516 O HIS A 38 5.696 -8.983 6.510 1.00 0.00 O ATOM 517 CB HIS A 38 3.095 -8.890 8.472 1.00 0.00 C ATOM 518 CG HIS A 38 2.182 -7.726 8.705 1.00 0.00 C ATOM 519 ND1 HIS A 38 1.780 -7.324 9.961 1.00 0.00 N ATOM 520 CD2 HIS A 38 1.594 -6.873 7.832 1.00 0.00 C ATOM 521 CE1 HIS A 38 0.983 -6.276 9.851 1.00 0.00 C ATOM 522 NE2 HIS A 38 0.854 -5.983 8.570 1.00 0.00 N ATOM 0 H HIS A 38 1.785 -10.558 7.199 1.00 0.00 H new ATOM 0 HA HIS A 38 3.264 -8.252 6.428 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.666 -9.777 8.939 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.047 -8.699 8.966 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.690 -6.890 6.756 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.516 -5.749 10.670 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.295 -5.219 8.190 1.00 0.00 H new ATOM 530 N ARG A 39 4.912 -11.038 6.986 1.00 0.00 N ATOM 531 CA ARG A 39 6.209 -11.686 6.841 1.00 0.00 C ATOM 532 C ARG A 39 6.655 -11.687 5.382 1.00 0.00 C ATOM 533 O ARG A 39 7.838 -11.858 5.083 1.00 0.00 O ATOM 534 CB ARG A 39 6.148 -13.120 7.367 1.00 0.00 C ATOM 535 CG ARG A 39 5.392 -14.073 6.455 1.00 0.00 C ATOM 536 CD ARG A 39 4.916 -15.306 7.208 1.00 0.00 C ATOM 537 NE ARG A 39 3.871 -14.987 8.177 1.00 0.00 N ATOM 538 CZ ARG A 39 3.500 -15.806 9.154 1.00 0.00 C ATOM 539 NH1 ARG A 39 4.086 -16.988 9.291 1.00 0.00 N ATOM 540 NH2 ARG A 39 2.540 -15.445 9.995 1.00 0.00 N ATOM 0 H ARG A 39 4.150 -11.670 7.231 1.00 0.00 H new ATOM 0 HA ARG A 39 6.936 -11.123 7.426 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.164 -13.491 7.504 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.674 -13.118 8.349 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.536 -13.559 6.019 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.036 -14.376 5.629 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.539 -16.041 6.497 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.760 -15.764 7.723 1.00 0.00 H new ATOM 0 HE ARG A 39 3.400 -14.085 8.099 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.823 -17.270 8.645 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.799 -17.615 10.042 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.086 -14.537 9.892 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.256 -16.075 10.745 1.00 0.00 H new ATOM 554 N PHE A 40 5.701 -11.497 4.476 1.00 0.00 N ATOM 555 CA PHE A 40 5.997 -11.478 3.048 1.00 0.00 C ATOM 556 C PHE A 40 6.146 -10.046 2.543 1.00 0.00 C ATOM 557 O PHE A 40 7.023 -9.753 1.729 1.00 0.00 O ATOM 558 CB PHE A 40 4.891 -12.193 2.268 1.00 0.00 C ATOM 559 CG PHE A 40 4.807 -13.664 2.557 1.00 0.00 C ATOM 560 CD1 PHE A 40 5.867 -14.504 2.254 1.00 0.00 C ATOM 561 CD2 PHE A 40 3.671 -14.207 3.134 1.00 0.00 C ATOM 562 CE1 PHE A 40 5.793 -15.859 2.518 1.00 0.00 C ATOM 563 CE2 PHE A 40 3.591 -15.561 3.401 1.00 0.00 C ATOM 564 CZ PHE A 40 4.654 -16.388 3.094 1.00 0.00 C ATOM 0 H PHE A 40 4.717 -11.354 4.705 1.00 0.00 H new ATOM 0 HA PHE A 40 6.941 -12.000 2.890 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.933 -11.729 2.504 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.060 -12.050 1.201 1.00 0.00 H new ATOM 0 HD1 PHE A 40 6.761 -14.095 1.807 1.00 0.00 H new ATOM 0 HD2 PHE A 40 2.838 -13.565 3.378 1.00 0.00 H new ATOM 0 HE1 PHE A 40 6.625 -16.503 2.274 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.698 -15.972 3.849 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.595 -17.446 3.304 1.00 0.00 H new ATOM 574 N ILE A 41 5.285 -9.160 3.032 1.00 0.00 N ATOM 575 CA ILE A 41 5.323 -7.759 2.631 1.00 0.00 C ATOM 576 C ILE A 41 6.615 -7.090 3.087 1.00 0.00 C ATOM 577 O ILE A 41 7.079 -6.129 2.472 1.00 0.00 O ATOM 578 CB ILE A 41 4.125 -6.978 3.203 1.00 0.00 C ATOM 579 CG1 ILE A 41 3.814 -5.763 2.325 1.00 0.00 C ATOM 580 CG2 ILE A 41 4.409 -6.545 4.633 1.00 0.00 C ATOM 581 CD1 ILE A 41 2.417 -5.219 2.520 1.00 0.00 C ATOM 0 H ILE A 41 4.553 -9.387 3.706 1.00 0.00 H new ATOM 0 HA ILE A 41 5.273 -7.741 1.542 1.00 0.00 H new ATOM 0 HB ILE A 41 3.253 -7.632 3.208 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.535 -4.975 2.541 1.00 0.00 H new ATOM 0 HG13 ILE A 41 3.945 -6.038 1.278 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.553 -5.994 5.023 1.00 0.00 H new ATOM 0 HG22 ILE A 41 4.587 -7.425 5.251 1.00 0.00 H new ATOM 0 HG23 ILE A 41 5.291 -5.905 4.651 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.267 -4.360 1.867 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.688 -5.992 2.276 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.287 -4.912 3.558 1.00 0.00 H new ATOM 593 N ILE A 42 7.193 -7.607 4.166 1.00 0.00 N ATOM 594 CA ILE A 42 8.434 -7.061 4.701 1.00 0.00 C ATOM 595 C ILE A 42 9.648 -7.670 4.006 1.00 0.00 C ATOM 596 O ILE A 42 10.542 -6.955 3.557 1.00 0.00 O ATOM 597 CB ILE A 42 8.549 -7.308 6.218 1.00 0.00 C ATOM 598 CG1 ILE A 42 7.372 -6.663 6.951 1.00 0.00 C ATOM 599 CG2 ILE A 42 9.870 -6.767 6.744 1.00 0.00 C ATOM 600 CD1 ILE A 42 7.170 -7.192 8.354 1.00 0.00 C ATOM 0 H ILE A 42 6.822 -8.402 4.686 1.00 0.00 H new ATOM 0 HA ILE A 42 8.412 -5.987 4.515 1.00 0.00 H new ATOM 0 HB ILE A 42 8.521 -8.382 6.400 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.530 -5.585 6.997 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.461 -6.828 6.375 1.00 0.00 H new ATOM 0 HG21 ILE A 42 9.936 -6.949 7.817 1.00 0.00 H new ATOM 0 HG22 ILE A 42 10.696 -7.269 6.239 1.00 0.00 H new ATOM 0 HG23 ILE A 42 9.926 -5.695 6.554 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.319 -6.690 8.813 1.00 0.00 H new ATOM 0 HD12 ILE A 42 6.981 -8.265 8.315 1.00 0.00 H new ATOM 0 HD13 ILE A 42 8.065 -7.003 8.946 1.00 0.00 H new ATOM 612 N GLY A 43 9.670 -8.996 3.919 1.00 0.00 N ATOM 613 CA GLY A 43 10.776 -9.680 3.275 1.00 0.00 C ATOM 614 C GLY A 43 11.578 -10.526 4.244 1.00 0.00 C ATOM 615 O GLY A 43 11.652 -10.219 5.434 1.00 0.00 O ATOM 0 H GLY A 43 8.941 -9.609 4.283 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.391 -10.314 2.476 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.433 -8.945 2.810 1.00 0.00 H new ATOM 687 N ASN A 48 12.519 -5.307 0.549 1.00 0.00 N ATOM 688 CA ASN A 48 11.360 -4.686 -0.081 1.00 0.00 C ATOM 689 C ASN A 48 11.031 -3.351 0.581 1.00 0.00 C ATOM 690 O ASN A 48 10.705 -2.374 -0.094 1.00 0.00 O ATOM 691 CB ASN A 48 10.149 -5.618 -0.002 1.00 0.00 C ATOM 692 CG ASN A 48 10.401 -6.950 -0.682 1.00 0.00 C ATOM 693 OD1 ASN A 48 11.283 -7.068 -1.533 1.00 0.00 O ATOM 694 ND2 ASN A 48 9.623 -7.960 -0.309 1.00 0.00 N ATOM 0 HA ASN A 48 11.602 -4.503 -1.128 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.893 -5.789 1.044 1.00 0.00 H new ATOM 0 HB3 ASN A 48 9.290 -5.133 -0.465 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.744 -8.880 -0.732 1.00 0.00 H new ATOM 0 HD22 ASN A 48 8.905 -7.815 0.401 1.00 0.00 H new ATOM 701 N LEU A 49 11.121 -3.316 1.906 1.00 0.00 N ATOM 702 CA LEU A 49 10.835 -2.100 2.660 1.00 0.00 C ATOM 703 C LEU A 49 12.036 -1.161 2.657 1.00 0.00 C ATOM 704 O LEU A 49 11.912 0.021 2.336 1.00 0.00 O ATOM 705 CB LEU A 49 10.450 -2.449 4.100 1.00 0.00 C ATOM 706 CG LEU A 49 9.000 -2.880 4.321 1.00 0.00 C ATOM 707 CD1 LEU A 49 8.871 -3.673 5.613 1.00 0.00 C ATOM 708 CD2 LEU A 49 8.080 -1.669 4.342 1.00 0.00 C ATOM 0 H LEU A 49 11.390 -4.115 2.480 1.00 0.00 H new ATOM 0 HA LEU A 49 9.999 -1.592 2.179 1.00 0.00 H new ATOM 0 HB2 LEU A 49 11.103 -3.251 4.445 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.650 -1.581 4.729 1.00 0.00 H new ATOM 0 HG LEU A 49 8.702 -3.522 3.492 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.832 -3.972 5.754 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.500 -4.562 5.559 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.188 -3.055 6.453 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.052 -1.996 4.500 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.377 -1.000 5.150 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.151 -1.142 3.391 1.00 0.00 H new ATOM 720 N ALA A 50 13.200 -1.695 3.013 1.00 0.00 N ATOM 721 CA ALA A 50 14.425 -0.905 3.046 1.00 0.00 C ATOM 722 C ALA A 50 14.586 -0.089 1.769 1.00 0.00 C ATOM 723 O ALA A 50 14.915 1.097 1.814 1.00 0.00 O ATOM 724 CB ALA A 50 15.631 -1.810 3.251 1.00 0.00 C ATOM 0 H ALA A 50 13.320 -2.671 3.283 1.00 0.00 H new ATOM 0 HA ALA A 50 14.358 -0.211 3.884 1.00 0.00 H new ATOM 0 HB1 ALA A 50 16.539 -1.207 3.274 1.00 0.00 H new ATOM 0 HB2 ALA A 50 15.528 -2.346 4.195 1.00 0.00 H new ATOM 0 HB3 ALA A 50 15.692 -2.526 2.432 1.00 0.00 H new ATOM 730 N LYS A 51 14.354 -0.730 0.628 1.00 0.00 N ATOM 731 CA LYS A 51 14.473 -0.064 -0.663 1.00 0.00 C ATOM 732 C LYS A 51 13.563 1.159 -0.730 1.00 0.00 C ATOM 733 O LYS A 51 14.030 2.279 -0.940 1.00 0.00 O ATOM 734 CB LYS A 51 14.125 -1.033 -1.795 1.00 0.00 C ATOM 735 CG LYS A 51 15.311 -1.843 -2.289 1.00 0.00 C ATOM 736 CD LYS A 51 15.170 -2.199 -3.760 1.00 0.00 C ATOM 737 CE LYS A 51 14.299 -3.430 -3.953 1.00 0.00 C ATOM 738 NZ LYS A 51 12.849 -3.096 -3.911 1.00 0.00 N ATOM 0 H LYS A 51 14.082 -1.711 0.572 1.00 0.00 H new ATOM 0 HA LYS A 51 15.506 0.265 -0.779 1.00 0.00 H new ATOM 0 HB2 LYS A 51 13.348 -1.715 -1.452 1.00 0.00 H new ATOM 0 HB3 LYS A 51 13.708 -0.469 -2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 51 16.229 -1.275 -2.138 1.00 0.00 H new ATOM 0 HG3 LYS A 51 15.400 -2.756 -1.700 1.00 0.00 H new ATOM 0 HD2 LYS A 51 14.737 -1.357 -4.300 1.00 0.00 H new ATOM 0 HD3 LYS A 51 16.156 -2.379 -4.188 1.00 0.00 H new ATOM 0 HE2 LYS A 51 14.537 -3.897 -4.909 1.00 0.00 H new ATOM 0 HE3 LYS A 51 14.526 -4.161 -3.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 12.313 -3.811 -4.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.524 -3.083 -2.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.696 -2.160 -4.338 1.00 0.00 H new ATOM 752 N ILE A 52 12.267 0.937 -0.549 1.00 0.00 N ATOM 753 CA ILE A 52 11.293 2.022 -0.587 1.00 0.00 C ATOM 754 C ILE A 52 11.693 3.152 0.355 1.00 0.00 C ATOM 755 O ILE A 52 11.794 4.309 -0.052 1.00 0.00 O ATOM 756 CB ILE A 52 9.885 1.528 -0.208 1.00 0.00 C ATOM 757 CG1 ILE A 52 9.433 0.425 -1.167 1.00 0.00 C ATOM 758 CG2 ILE A 52 8.897 2.685 -0.220 1.00 0.00 C ATOM 759 CD1 ILE A 52 8.208 -0.326 -0.691 1.00 0.00 C ATOM 0 H ILE A 52 11.866 0.016 -0.374 1.00 0.00 H new ATOM 0 HA ILE A 52 11.275 2.394 -1.611 1.00 0.00 H new ATOM 0 HB ILE A 52 9.920 1.116 0.800 1.00 0.00 H new ATOM 0 HG12 ILE A 52 9.223 0.866 -2.142 1.00 0.00 H new ATOM 0 HG13 ILE A 52 10.251 -0.282 -1.306 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.906 2.320 0.050 1.00 0.00 H new ATOM 0 HG22 ILE A 52 9.213 3.441 0.499 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.863 3.124 -1.217 1.00 0.00 H new ATOM 0 HD11 ILE A 52 7.945 -1.092 -1.420 1.00 0.00 H new ATOM 0 HD12 ILE A 52 8.420 -0.796 0.269 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.376 0.369 -0.579 1.00 0.00 H new ATOM 771 N THR A 53 11.923 2.808 1.620 1.00 0.00 N ATOM 772 CA THR A 53 12.313 3.793 2.621 1.00 0.00 C ATOM 773 C THR A 53 13.565 4.549 2.190 1.00 0.00 C ATOM 774 O THR A 53 13.745 5.716 2.535 1.00 0.00 O ATOM 775 CB THR A 53 12.572 3.132 3.988 1.00 0.00 C ATOM 776 OG1 THR A 53 13.509 2.059 3.843 1.00 0.00 O ATOM 777 CG2 THR A 53 11.277 2.605 4.587 1.00 0.00 C ATOM 0 H THR A 53 11.846 1.855 1.974 1.00 0.00 H new ATOM 0 HA THR A 53 11.483 4.493 2.715 1.00 0.00 H new ATOM 0 HB THR A 53 12.984 3.885 4.660 1.00 0.00 H new ATOM 0 HG1 THR A 53 13.782 1.988 2.904 1.00 0.00 H new ATOM 0 HG21 THR A 53 11.484 2.142 5.552 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.577 3.429 4.723 1.00 0.00 H new ATOM 0 HG23 THR A 53 10.841 1.865 3.916 1.00 0.00 H new ATOM 785 N GLN A 54 14.426 3.876 1.432 1.00 0.00 N ATOM 786 CA GLN A 54 15.660 4.487 0.955 1.00 0.00 C ATOM 787 C GLN A 54 15.365 5.644 0.006 1.00 0.00 C ATOM 788 O GLN A 54 15.984 6.703 0.095 1.00 0.00 O ATOM 789 CB GLN A 54 16.530 3.444 0.251 1.00 0.00 C ATOM 790 CG GLN A 54 17.985 3.861 0.107 1.00 0.00 C ATOM 791 CD GLN A 54 18.734 3.826 1.424 1.00 0.00 C ATOM 792 OE1 GLN A 54 18.129 3.739 2.493 1.00 0.00 O ATOM 793 NE2 GLN A 54 20.059 3.895 1.355 1.00 0.00 N ATOM 0 H GLN A 54 14.291 2.909 1.136 1.00 0.00 H new ATOM 0 HA GLN A 54 16.199 4.878 1.818 1.00 0.00 H new ATOM 0 HB2 GLN A 54 16.483 2.508 0.808 1.00 0.00 H new ATOM 0 HB3 GLN A 54 16.118 3.247 -0.739 1.00 0.00 H new ATOM 0 HG2 GLN A 54 18.480 3.201 -0.606 1.00 0.00 H new ATOM 0 HG3 GLN A 54 18.031 4.868 -0.306 1.00 0.00 H new ATOM 0 HE21 GLN A 54 20.519 3.966 0.448 1.00 0.00 H new ATOM 0 HE22 GLN A 54 20.616 3.877 2.209 1.00 0.00 H new ATOM 802 N GLN A 55 14.415 5.432 -0.899 1.00 0.00 N ATOM 803 CA GLN A 55 14.039 6.457 -1.864 1.00 0.00 C ATOM 804 C GLN A 55 13.145 7.512 -1.218 1.00 0.00 C ATOM 805 O GLN A 55 13.193 8.686 -1.581 1.00 0.00 O ATOM 806 CB GLN A 55 13.321 5.826 -3.058 1.00 0.00 C ATOM 807 CG GLN A 55 12.781 6.842 -4.052 1.00 0.00 C ATOM 808 CD GLN A 55 12.698 6.292 -5.462 1.00 0.00 C ATOM 809 OE1 GLN A 55 11.773 5.365 -5.683 1.00 0.00 O flip ATOM 810 NE2 GLN A 55 13.457 6.697 -6.343 1.00 0.00 N flip ATOM 0 H GLN A 55 13.892 4.560 -0.984 1.00 0.00 H new ATOM 0 HA GLN A 55 14.950 6.943 -2.213 1.00 0.00 H new ATOM 0 HB2 GLN A 55 14.010 5.157 -3.573 1.00 0.00 H new ATOM 0 HB3 GLN A 55 12.496 5.214 -2.693 1.00 0.00 H new ATOM 0 HG2 GLN A 55 11.790 7.165 -3.733 1.00 0.00 H new ATOM 0 HG3 GLN A 55 13.421 7.724 -4.047 1.00 0.00 H new ATOM 0 HE21 GLN A 55 14.153 7.411 -6.128 1.00 0.00 H new ATOM 0 HE22 GLN A 55 13.390 6.319 -7.288 1.00 0.00 H new ATOM 819 N MET A 56 12.332 7.083 -0.259 1.00 0.00 N ATOM 820 CA MET A 56 11.427 7.990 0.438 1.00 0.00 C ATOM 821 C MET A 56 11.797 8.097 1.914 1.00 0.00 C ATOM 822 O MET A 56 11.166 7.492 2.782 1.00 0.00 O ATOM 823 CB MET A 56 9.981 7.513 0.296 1.00 0.00 C ATOM 824 CG MET A 56 9.548 7.310 -1.147 1.00 0.00 C ATOM 825 SD MET A 56 10.067 5.717 -1.812 1.00 0.00 S ATOM 826 CE MET A 56 9.016 5.593 -3.257 1.00 0.00 C ATOM 0 H MET A 56 12.281 6.113 0.054 1.00 0.00 H new ATOM 0 HA MET A 56 11.521 8.977 -0.015 1.00 0.00 H new ATOM 0 HB2 MET A 56 9.861 6.575 0.838 1.00 0.00 H new ATOM 0 HB3 MET A 56 9.319 8.240 0.767 1.00 0.00 H new ATOM 0 HG2 MET A 56 8.463 7.390 -1.211 1.00 0.00 H new ATOM 0 HG3 MET A 56 9.963 8.108 -1.762 1.00 0.00 H new ATOM 0 HE1 MET A 56 9.509 4.984 -4.014 1.00 0.00 H new ATOM 0 HE2 MET A 56 8.069 5.130 -2.979 1.00 0.00 H new ATOM 0 HE3 MET A 56 8.829 6.589 -3.658 1.00 0.00 H new ATOM 836 N PRO A 57 12.842 8.884 2.208 1.00 0.00 N ATOM 837 CA PRO A 57 13.318 9.089 3.579 1.00 0.00 C ATOM 838 C PRO A 57 12.342 9.909 4.416 1.00 0.00 C ATOM 839 O PRO A 57 12.275 9.759 5.635 1.00 0.00 O ATOM 840 CB PRO A 57 14.631 9.854 3.388 1.00 0.00 C ATOM 841 CG PRO A 57 14.480 10.546 2.078 1.00 0.00 C ATOM 842 CD PRO A 57 13.640 9.636 1.225 1.00 0.00 C ATOM 0 HA PRO A 57 13.431 8.147 4.116 1.00 0.00 H new ATOM 0 HB2 PRO A 57 14.794 10.567 4.196 1.00 0.00 H new ATOM 0 HB3 PRO A 57 15.486 9.178 3.382 1.00 0.00 H new ATOM 0 HG2 PRO A 57 14.001 11.517 2.202 1.00 0.00 H new ATOM 0 HG3 PRO A 57 15.451 10.726 1.617 1.00 0.00 H new ATOM 0 HD2 PRO A 57 13.006 10.199 0.540 1.00 0.00 H new ATOM 0 HD3 PRO A 57 14.256 8.974 0.617 1.00 0.00 H new ATOM 850 N LYS A 58 11.585 10.776 3.752 1.00 0.00 N ATOM 851 CA LYS A 58 10.609 11.619 4.434 1.00 0.00 C ATOM 852 C LYS A 58 9.378 10.812 4.835 1.00 0.00 C ATOM 853 O LYS A 58 8.726 11.111 5.834 1.00 0.00 O ATOM 854 CB LYS A 58 10.196 12.786 3.534 1.00 0.00 C ATOM 855 CG LYS A 58 11.225 13.901 3.474 1.00 0.00 C ATOM 856 CD LYS A 58 10.573 15.246 3.196 1.00 0.00 C ATOM 857 CE LYS A 58 11.609 16.357 3.096 1.00 0.00 C ATOM 858 NZ LYS A 58 10.981 17.706 3.140 1.00 0.00 N ATOM 0 H LYS A 58 11.628 10.914 2.742 1.00 0.00 H new ATOM 0 HA LYS A 58 11.074 12.012 5.338 1.00 0.00 H new ATOM 0 HB2 LYS A 58 10.019 12.411 2.526 1.00 0.00 H new ATOM 0 HB3 LYS A 58 9.251 13.194 3.893 1.00 0.00 H new ATOM 0 HG2 LYS A 58 11.769 13.947 4.418 1.00 0.00 H new ATOM 0 HG3 LYS A 58 11.956 13.682 2.695 1.00 0.00 H new ATOM 0 HD2 LYS A 58 10.005 15.191 2.267 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.863 15.479 3.990 1.00 0.00 H new ATOM 0 HE2 LYS A 58 12.323 16.262 3.914 1.00 0.00 H new ATOM 0 HE3 LYS A 58 12.170 16.248 2.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 11.719 18.435 3.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 10.318 17.806 2.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 10.466 17.820 4.037 1.00 0.00 H new ATOM 872 N VAL A 59 9.069 9.785 4.050 1.00 0.00 N ATOM 873 CA VAL A 59 7.918 8.933 4.324 1.00 0.00 C ATOM 874 C VAL A 59 8.276 7.825 5.309 1.00 0.00 C ATOM 875 O VAL A 59 9.279 7.131 5.140 1.00 0.00 O ATOM 876 CB VAL A 59 7.369 8.297 3.033 1.00 0.00 C ATOM 877 CG1 VAL A 59 6.210 7.364 3.348 1.00 0.00 C ATOM 878 CG2 VAL A 59 6.942 9.376 2.048 1.00 0.00 C ATOM 0 H VAL A 59 9.600 9.523 3.219 1.00 0.00 H new ATOM 0 HA VAL A 59 7.150 9.571 4.761 1.00 0.00 H new ATOM 0 HB VAL A 59 8.163 7.709 2.572 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.835 6.924 2.424 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.551 6.572 4.014 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.411 7.926 3.832 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.557 8.909 1.142 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.164 9.992 2.498 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.800 10.001 1.798 1.00 0.00 H new ATOM 888 N HIS A 60 7.450 7.667 6.338 1.00 0.00 N ATOM 889 CA HIS A 60 7.680 6.643 7.351 1.00 0.00 C ATOM 890 C HIS A 60 6.652 5.521 7.233 1.00 0.00 C ATOM 891 O HIS A 60 5.460 5.733 7.460 1.00 0.00 O ATOM 892 CB HIS A 60 7.622 7.257 8.750 1.00 0.00 C ATOM 893 CG HIS A 60 8.183 6.369 9.817 1.00 0.00 C ATOM 894 ND1 HIS A 60 9.430 5.787 9.735 1.00 0.00 N ATOM 895 CD2 HIS A 60 7.659 5.966 11.000 1.00 0.00 C ATOM 896 CE1 HIS A 60 9.648 5.062 10.818 1.00 0.00 C ATOM 897 NE2 HIS A 60 8.589 5.155 11.601 1.00 0.00 N ATOM 0 H HIS A 60 6.616 8.234 6.492 1.00 0.00 H new ATOM 0 HA HIS A 60 8.672 6.222 7.187 1.00 0.00 H new ATOM 0 HB2 HIS A 60 8.170 8.199 8.747 1.00 0.00 H new ATOM 0 HB3 HIS A 60 6.586 7.492 8.992 1.00 0.00 H new ATOM 0 HD2 HIS A 60 6.690 6.233 11.396 1.00 0.00 H new ATOM 0 HE1 HIS A 60 10.540 4.491 11.027 1.00 0.00 H new ATOM 0 HE2 HIS A 60 8.480 4.698 12.506 1.00 0.00 H new ATOM 905 N ILE A 61 7.120 4.330 6.875 1.00 0.00 N ATOM 906 CA ILE A 61 6.242 3.177 6.727 1.00 0.00 C ATOM 907 C ILE A 61 6.052 2.456 8.057 1.00 0.00 C ATOM 908 O ILE A 61 7.022 2.055 8.699 1.00 0.00 O ATOM 909 CB ILE A 61 6.791 2.181 5.689 1.00 0.00 C ATOM 910 CG1 ILE A 61 6.892 2.846 4.315 1.00 0.00 C ATOM 911 CG2 ILE A 61 5.906 0.946 5.621 1.00 0.00 C ATOM 912 CD1 ILE A 61 7.625 2.008 3.290 1.00 0.00 C ATOM 0 H ILE A 61 8.103 4.139 6.682 1.00 0.00 H new ATOM 0 HA ILE A 61 5.280 3.555 6.381 1.00 0.00 H new ATOM 0 HB ILE A 61 7.790 1.872 5.997 1.00 0.00 H new ATOM 0 HG12 ILE A 61 5.888 3.058 3.948 1.00 0.00 H new ATOM 0 HG13 ILE A 61 7.401 3.804 4.421 1.00 0.00 H new ATOM 0 HG21 ILE A 61 6.307 0.251 4.883 1.00 0.00 H new ATOM 0 HG22 ILE A 61 5.880 0.463 6.598 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.896 1.238 5.334 1.00 0.00 H new ATOM 0 HD11 ILE A 61 7.658 2.542 2.340 1.00 0.00 H new ATOM 0 HD12 ILE A 61 8.641 1.818 3.635 1.00 0.00 H new ATOM 0 HD13 ILE A 61 7.104 1.060 3.155 1.00 0.00 H new ATOM 924 N GLU A 62 4.796 2.292 8.462 1.00 0.00 N ATOM 925 CA GLU A 62 4.481 1.619 9.715 1.00 0.00 C ATOM 926 C GLU A 62 3.552 0.432 9.476 1.00 0.00 C ATOM 927 O GLU A 62 2.656 0.490 8.634 1.00 0.00 O ATOM 928 CB GLU A 62 3.833 2.596 10.697 1.00 0.00 C ATOM 929 CG GLU A 62 3.443 1.961 12.022 1.00 0.00 C ATOM 930 CD GLU A 62 3.347 2.972 13.148 1.00 0.00 C ATOM 931 OE1 GLU A 62 4.069 3.991 13.093 1.00 0.00 O ATOM 932 OE2 GLU A 62 2.552 2.745 14.083 1.00 0.00 O ATOM 0 H GLU A 62 3.982 2.616 7.940 1.00 0.00 H new ATOM 0 HA GLU A 62 5.413 1.250 10.143 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.523 3.418 10.887 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.945 3.026 10.235 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.484 1.456 11.910 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.176 1.199 12.285 1.00 0.00 H new ATOM 939 N PHE A 63 3.775 -0.646 10.221 1.00 0.00 N ATOM 940 CA PHE A 63 2.959 -1.848 10.090 1.00 0.00 C ATOM 941 C PHE A 63 2.265 -2.182 11.407 1.00 0.00 C ATOM 942 O PHE A 63 2.896 -2.217 12.464 1.00 0.00 O ATOM 943 CB PHE A 63 3.823 -3.029 9.642 1.00 0.00 C ATOM 944 CG PHE A 63 3.919 -3.171 8.150 1.00 0.00 C ATOM 945 CD1 PHE A 63 2.798 -3.482 7.397 1.00 0.00 C ATOM 946 CD2 PHE A 63 5.129 -2.992 7.500 1.00 0.00 C ATOM 947 CE1 PHE A 63 2.883 -3.613 6.025 1.00 0.00 C ATOM 948 CE2 PHE A 63 5.220 -3.121 6.126 1.00 0.00 C ATOM 949 CZ PHE A 63 4.096 -3.431 5.388 1.00 0.00 C ATOM 0 H PHE A 63 4.514 -0.712 10.921 1.00 0.00 H new ATOM 0 HA PHE A 63 2.195 -1.658 9.336 1.00 0.00 H new ATOM 0 HB2 PHE A 63 4.826 -2.911 10.053 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.413 -3.948 10.061 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.847 -3.624 7.889 1.00 0.00 H new ATOM 0 HD2 PHE A 63 6.012 -2.749 8.073 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.002 -3.858 5.450 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.170 -2.979 5.631 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.164 -3.531 4.315 1.00 0.00 H new ATOM 959 N THR A 64 0.960 -2.426 11.337 1.00 0.00 N ATOM 960 CA THR A 64 0.178 -2.755 12.521 1.00 0.00 C ATOM 961 C THR A 64 -0.602 -4.049 12.324 1.00 0.00 C ATOM 962 O THR A 64 -1.537 -4.103 11.526 1.00 0.00 O ATOM 963 CB THR A 64 -0.805 -1.624 12.878 1.00 0.00 C ATOM 964 OG1 THR A 64 -0.154 -0.354 12.763 1.00 0.00 O ATOM 965 CG2 THR A 64 -1.342 -1.799 14.290 1.00 0.00 C ATOM 0 H THR A 64 0.422 -2.402 10.471 1.00 0.00 H new ATOM 0 HA THR A 64 0.885 -2.883 13.340 1.00 0.00 H new ATOM 0 HB THR A 64 -1.642 -1.667 12.181 1.00 0.00 H new ATOM 0 HG1 THR A 64 -0.786 0.359 12.990 1.00 0.00 H new ATOM 0 HG21 THR A 64 -2.034 -0.989 14.519 1.00 0.00 H new ATOM 0 HG22 THR A 64 -1.863 -2.753 14.365 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.514 -1.781 14.999 1.00 0.00 H new ATOM 973 N GLU A 65 -0.213 -5.087 13.056 1.00 0.00 N ATOM 974 CA GLU A 65 -0.878 -6.381 12.960 1.00 0.00 C ATOM 975 C GLU A 65 -2.356 -6.261 13.319 1.00 0.00 C ATOM 976 O GLU A 65 -3.230 -6.546 12.500 1.00 0.00 O ATOM 977 CB GLU A 65 -0.200 -7.398 13.880 1.00 0.00 C ATOM 978 CG GLU A 65 1.065 -8.002 13.294 1.00 0.00 C ATOM 979 CD GLU A 65 1.565 -9.193 14.086 1.00 0.00 C ATOM 980 OE1 GLU A 65 1.570 -9.117 15.333 1.00 0.00 O ATOM 981 OE2 GLU A 65 1.950 -10.203 13.461 1.00 0.00 O ATOM 0 H GLU A 65 0.559 -5.058 13.722 1.00 0.00 H new ATOM 0 HA GLU A 65 -0.799 -6.725 11.929 1.00 0.00 H new ATOM 0 HB2 GLU A 65 0.043 -6.914 14.826 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.905 -8.199 14.104 1.00 0.00 H new ATOM 0 HG2 GLU A 65 0.874 -8.309 12.266 1.00 0.00 H new ATOM 0 HG3 GLU A 65 1.844 -7.241 13.260 1.00 0.00 H new ATOM 988 N GLY A 66 -2.629 -5.838 14.549 1.00 0.00 N ATOM 989 CA GLY A 66 -4.002 -5.687 14.995 1.00 0.00 C ATOM 990 C GLY A 66 -4.829 -4.839 14.049 1.00 0.00 C ATOM 991 O GLY A 66 -5.728 -5.344 13.379 1.00 0.00 O ATOM 0 H GLY A 66 -1.924 -5.597 15.245 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -4.460 -6.671 15.090 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -4.011 -5.234 15.986 1.00 0.00 H new ATOM 995 N GLU A 67 -4.527 -3.546 13.999 1.00 0.00 N ATOM 996 CA GLU A 67 -5.251 -2.626 13.130 1.00 0.00 C ATOM 997 C GLU A 67 -5.343 -3.177 11.710 1.00 0.00 C ATOM 998 O GLU A 67 -6.285 -2.876 10.976 1.00 0.00 O ATOM 999 CB GLU A 67 -4.567 -1.257 13.115 1.00 0.00 C ATOM 1000 CG GLU A 67 -4.686 -0.503 14.428 1.00 0.00 C ATOM 1001 CD GLU A 67 -6.124 -0.351 14.885 1.00 0.00 C ATOM 1002 OE1 GLU A 67 -6.968 0.063 14.063 1.00 0.00 O ATOM 1003 OE2 GLU A 67 -6.405 -0.646 16.066 1.00 0.00 O ATOM 0 H GLU A 67 -3.786 -3.112 14.550 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.261 -2.514 13.524 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -3.512 -1.390 12.877 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -5.000 -0.653 12.318 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -4.118 -1.027 15.196 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -4.237 0.484 14.318 1.00 0.00 H new ATOM 1010 N ASP A 68 -4.359 -3.984 11.330 1.00 0.00 N ATOM 1011 CA ASP A 68 -4.329 -4.579 9.999 1.00 0.00 C ATOM 1012 C ASP A 68 -4.341 -3.499 8.922 1.00 0.00 C ATOM 1013 O ASP A 68 -5.148 -3.541 7.993 1.00 0.00 O ATOM 1014 CB ASP A 68 -5.519 -5.520 9.808 1.00 0.00 C ATOM 1015 CG ASP A 68 -5.231 -6.925 10.300 1.00 0.00 C ATOM 1016 OD1 ASP A 68 -4.663 -7.719 9.522 1.00 0.00 O ATOM 1017 OD2 ASP A 68 -5.573 -7.229 11.462 1.00 0.00 O ATOM 0 H ASP A 68 -3.571 -4.241 11.925 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.406 -5.152 9.906 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.383 -5.122 10.341 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.785 -5.555 8.751 1.00 0.00 H new ATOM 1022 N LYS A 69 -3.441 -2.529 9.051 1.00 0.00 N ATOM 1023 CA LYS A 69 -3.347 -1.438 8.090 1.00 0.00 C ATOM 1024 C LYS A 69 -1.953 -0.819 8.104 1.00 0.00 C ATOM 1025 O LYS A 69 -1.203 -0.977 9.068 1.00 0.00 O ATOM 1026 CB LYS A 69 -4.395 -0.365 8.400 1.00 0.00 C ATOM 1027 CG LYS A 69 -3.970 0.602 9.491 1.00 0.00 C ATOM 1028 CD LYS A 69 -5.002 1.698 9.696 1.00 0.00 C ATOM 1029 CE LYS A 69 -6.198 1.196 10.492 1.00 0.00 C ATOM 1030 NZ LYS A 69 -7.383 2.081 10.330 1.00 0.00 N ATOM 0 H LYS A 69 -2.766 -2.477 9.814 1.00 0.00 H new ATOM 0 HA LYS A 69 -3.535 -1.846 7.097 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -4.608 0.197 7.491 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -5.324 -0.851 8.699 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -3.825 0.058 10.424 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -3.011 1.048 9.230 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -4.543 2.538 10.217 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -5.338 2.069 8.728 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -6.452 0.187 10.168 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -5.932 1.135 11.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -8.176 1.705 10.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -7.149 3.038 10.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -7.653 2.119 9.326 1.00 0.00 H new ATOM 1044 N ILE A 70 -1.613 -0.114 7.030 1.00 0.00 N ATOM 1045 CA ILE A 70 -0.310 0.530 6.921 1.00 0.00 C ATOM 1046 C ILE A 70 -0.440 2.048 6.978 1.00 0.00 C ATOM 1047 O ILE A 70 -1.070 2.662 6.116 1.00 0.00 O ATOM 1048 CB ILE A 70 0.405 0.136 5.615 1.00 0.00 C ATOM 1049 CG1 ILE A 70 0.716 -1.362 5.610 1.00 0.00 C ATOM 1050 CG2 ILE A 70 1.681 0.948 5.444 1.00 0.00 C ATOM 1051 CD1 ILE A 70 1.099 -1.895 4.246 1.00 0.00 C ATOM 0 H ILE A 70 -2.222 0.026 6.223 1.00 0.00 H new ATOM 0 HA ILE A 70 0.283 0.187 7.769 1.00 0.00 H new ATOM 0 HB ILE A 70 -0.256 0.353 4.776 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.529 -1.559 6.309 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -0.155 -1.907 5.973 1.00 0.00 H new ATOM 0 HG21 ILE A 70 2.175 0.658 4.517 1.00 0.00 H new ATOM 0 HG22 ILE A 70 1.435 2.009 5.408 1.00 0.00 H new ATOM 0 HG23 ILE A 70 2.348 0.759 6.285 1.00 0.00 H new ATOM 0 HD11 ILE A 70 1.306 -2.963 4.318 1.00 0.00 H new ATOM 0 HD12 ILE A 70 0.279 -1.730 3.547 1.00 0.00 H new ATOM 0 HD13 ILE A 70 1.989 -1.376 3.889 1.00 0.00 H new ATOM 1063 N THR A 71 0.161 2.650 7.999 1.00 0.00 N ATOM 1064 CA THR A 71 0.113 4.097 8.169 1.00 0.00 C ATOM 1065 C THR A 71 1.353 4.761 7.583 1.00 0.00 C ATOM 1066 O THR A 71 2.474 4.284 7.772 1.00 0.00 O ATOM 1067 CB THR A 71 -0.010 4.485 9.655 1.00 0.00 C ATOM 1068 OG1 THR A 71 -1.128 3.813 10.245 1.00 0.00 O ATOM 1069 CG2 THR A 71 -0.175 5.989 9.809 1.00 0.00 C ATOM 0 H THR A 71 0.687 2.158 8.721 1.00 0.00 H new ATOM 0 HA THR A 71 -0.770 4.448 7.635 1.00 0.00 H new ATOM 0 HB THR A 71 0.905 4.183 10.165 1.00 0.00 H new ATOM 0 HG1 THR A 71 -1.199 4.063 11.190 1.00 0.00 H new ATOM 0 HG21 THR A 71 -0.260 6.239 10.866 1.00 0.00 H new ATOM 0 HG22 THR A 71 0.692 6.495 9.385 1.00 0.00 H new ATOM 0 HG23 THR A 71 -1.075 6.312 9.286 1.00 0.00 H new ATOM 1077 N LEU A 72 1.148 5.864 6.871 1.00 0.00 N ATOM 1078 CA LEU A 72 2.252 6.595 6.257 1.00 0.00 C ATOM 1079 C LEU A 72 2.298 8.035 6.759 1.00 0.00 C ATOM 1080 O LEU A 72 1.265 8.691 6.882 1.00 0.00 O ATOM 1081 CB LEU A 72 2.116 6.578 4.734 1.00 0.00 C ATOM 1082 CG LEU A 72 2.348 5.228 4.055 1.00 0.00 C ATOM 1083 CD1 LEU A 72 3.763 4.737 4.313 1.00 0.00 C ATOM 1084 CD2 LEU A 72 1.329 4.206 4.538 1.00 0.00 C ATOM 0 H LEU A 72 0.228 6.272 6.705 1.00 0.00 H new ATOM 0 HA LEU A 72 3.183 6.102 6.538 1.00 0.00 H new ATOM 0 HB2 LEU A 72 1.116 6.926 4.475 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.821 7.297 4.318 1.00 0.00 H new ATOM 0 HG LEU A 72 2.221 5.357 2.980 1.00 0.00 H new ATOM 0 HD11 LEU A 72 3.909 3.775 3.822 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.477 5.459 3.916 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.919 4.624 5.386 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.509 3.251 4.044 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.423 4.080 5.617 1.00 0.00 H new ATOM 0 HD23 LEU A 72 0.324 4.554 4.300 1.00 0.00 H new ATOM 1096 N GLU A 73 3.503 8.518 7.046 1.00 0.00 N ATOM 1097 CA GLU A 73 3.682 9.881 7.533 1.00 0.00 C ATOM 1098 C GLU A 73 4.561 10.687 6.582 1.00 0.00 C ATOM 1099 O GLU A 73 5.651 10.255 6.210 1.00 0.00 O ATOM 1100 CB GLU A 73 4.302 9.869 8.932 1.00 0.00 C ATOM 1101 CG GLU A 73 5.021 11.158 9.290 1.00 0.00 C ATOM 1102 CD GLU A 73 6.486 11.137 8.899 1.00 0.00 C ATOM 1103 OE1 GLU A 73 7.018 10.034 8.648 1.00 0.00 O ATOM 1104 OE2 GLU A 73 7.102 12.222 8.844 1.00 0.00 O ATOM 0 H GLU A 73 4.368 7.987 6.950 1.00 0.00 H new ATOM 0 HA GLU A 73 2.701 10.354 7.582 1.00 0.00 H new ATOM 0 HB2 GLU A 73 3.518 9.684 9.666 1.00 0.00 H new ATOM 0 HB3 GLU A 73 5.005 9.039 9.001 1.00 0.00 H new ATOM 0 HG2 GLU A 73 4.528 11.994 8.794 1.00 0.00 H new ATOM 0 HG3 GLU A 73 4.938 11.330 10.363 1.00 0.00 H new ATOM 1111 N GLY A 74 4.078 11.863 6.193 1.00 0.00 N ATOM 1112 CA GLY A 74 4.831 12.712 5.288 1.00 0.00 C ATOM 1113 C GLY A 74 3.937 13.603 4.450 1.00 0.00 C ATOM 1114 O GLY A 74 2.725 13.670 4.652 1.00 0.00 O ATOM 0 H GLY A 74 3.179 12.243 6.488 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.519 13.331 5.864 1.00 0.00 H new ATOM 0 HA3 GLY A 74 5.437 12.089 4.630 1.00 0.00 H new ATOM 1118 N PRO A 75 4.540 14.311 3.482 1.00 0.00 N ATOM 1119 CA PRO A 75 3.809 15.217 2.592 1.00 0.00 C ATOM 1120 C PRO A 75 2.907 14.468 1.617 1.00 0.00 C ATOM 1121 O PRO A 75 3.355 13.568 0.905 1.00 0.00 O ATOM 1122 CB PRO A 75 4.922 15.948 1.837 1.00 0.00 C ATOM 1123 CG PRO A 75 6.082 15.013 1.875 1.00 0.00 C ATOM 1124 CD PRO A 75 5.982 14.281 3.184 1.00 0.00 C ATOM 0 HA PRO A 75 3.143 15.880 3.144 1.00 0.00 H new ATOM 0 HB2 PRO A 75 4.626 16.170 0.812 1.00 0.00 H new ATOM 0 HB3 PRO A 75 5.164 16.899 2.312 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.050 14.318 1.036 1.00 0.00 H new ATOM 0 HG3 PRO A 75 7.024 15.557 1.803 1.00 0.00 H new ATOM 0 HD2 PRO A 75 6.354 13.260 3.103 1.00 0.00 H new ATOM 0 HD3 PRO A 75 6.564 14.772 3.964 1.00 0.00 H new ATOM 1132 N THR A 76 1.632 14.845 1.588 1.00 0.00 N ATOM 1133 CA THR A 76 0.667 14.208 0.700 1.00 0.00 C ATOM 1134 C THR A 76 1.280 13.924 -0.666 1.00 0.00 C ATOM 1135 O THR A 76 0.916 12.955 -1.330 1.00 0.00 O ATOM 1136 CB THR A 76 -0.588 15.083 0.515 1.00 0.00 C ATOM 1137 OG1 THR A 76 -1.479 14.468 -0.421 1.00 0.00 O ATOM 1138 CG2 THR A 76 -0.211 16.473 0.027 1.00 0.00 C ATOM 0 H THR A 76 1.244 15.588 2.169 1.00 0.00 H new ATOM 0 HA THR A 76 0.380 13.267 1.169 1.00 0.00 H new ATOM 0 HB THR A 76 -1.085 15.177 1.481 1.00 0.00 H new ATOM 0 HG1 THR A 76 -2.275 15.029 -0.532 1.00 0.00 H new ATOM 0 HG21 THR A 76 -1.113 17.072 -0.096 1.00 0.00 H new ATOM 0 HG22 THR A 76 0.444 16.949 0.756 1.00 0.00 H new ATOM 0 HG23 THR A 76 0.306 16.395 -0.929 1.00 0.00 H new ATOM 1146 N GLU A 77 2.214 14.776 -1.079 1.00 0.00 N ATOM 1147 CA GLU A 77 2.876 14.615 -2.368 1.00 0.00 C ATOM 1148 C GLU A 77 3.592 13.269 -2.448 1.00 0.00 C ATOM 1149 O GLU A 77 3.301 12.450 -3.321 1.00 0.00 O ATOM 1150 CB GLU A 77 3.876 15.750 -2.598 1.00 0.00 C ATOM 1151 CG GLU A 77 4.699 15.590 -3.866 1.00 0.00 C ATOM 1152 CD GLU A 77 4.017 16.187 -5.082 1.00 0.00 C ATOM 1153 OE1 GLU A 77 3.209 17.124 -4.908 1.00 0.00 O ATOM 1154 OE2 GLU A 77 4.291 15.718 -6.206 1.00 0.00 O ATOM 0 H GLU A 77 2.528 15.583 -0.540 1.00 0.00 H new ATOM 0 HA GLU A 77 2.113 14.649 -3.146 1.00 0.00 H new ATOM 0 HB2 GLU A 77 3.335 16.695 -2.643 1.00 0.00 H new ATOM 0 HB3 GLU A 77 4.549 15.808 -1.743 1.00 0.00 H new ATOM 0 HG2 GLU A 77 5.670 16.067 -3.728 1.00 0.00 H new ATOM 0 HG3 GLU A 77 4.886 14.531 -4.042 1.00 0.00 H new ATOM 1161 N ASP A 78 4.526 13.048 -1.531 1.00 0.00 N ATOM 1162 CA ASP A 78 5.283 11.802 -1.496 1.00 0.00 C ATOM 1163 C ASP A 78 4.417 10.655 -0.984 1.00 0.00 C ATOM 1164 O ASP A 78 4.498 9.532 -1.483 1.00 0.00 O ATOM 1165 CB ASP A 78 6.521 11.957 -0.611 1.00 0.00 C ATOM 1166 CG ASP A 78 7.563 12.870 -1.227 1.00 0.00 C ATOM 1167 OD1 ASP A 78 7.180 13.935 -1.754 1.00 0.00 O ATOM 1168 OD2 ASP A 78 8.761 12.519 -1.183 1.00 0.00 O ATOM 0 H ASP A 78 4.778 13.715 -0.802 1.00 0.00 H new ATOM 0 HA ASP A 78 5.600 11.569 -2.513 1.00 0.00 H new ATOM 0 HB2 ASP A 78 6.223 12.354 0.359 1.00 0.00 H new ATOM 0 HB3 ASP A 78 6.962 10.976 -0.433 1.00 0.00 H new ATOM 1173 N VAL A 79 3.590 10.944 0.016 1.00 0.00 N ATOM 1174 CA VAL A 79 2.709 9.937 0.595 1.00 0.00 C ATOM 1175 C VAL A 79 1.913 9.216 -0.487 1.00 0.00 C ATOM 1176 O VAL A 79 1.750 7.997 -0.443 1.00 0.00 O ATOM 1177 CB VAL A 79 1.731 10.562 1.607 1.00 0.00 C ATOM 1178 CG1 VAL A 79 0.778 9.510 2.150 1.00 0.00 C ATOM 1179 CG2 VAL A 79 2.494 11.237 2.737 1.00 0.00 C ATOM 0 H VAL A 79 3.512 11.868 0.442 1.00 0.00 H new ATOM 0 HA VAL A 79 3.345 9.219 1.113 1.00 0.00 H new ATOM 0 HB VAL A 79 1.140 11.321 1.094 1.00 0.00 H new ATOM 0 HG11 VAL A 79 0.095 9.971 2.863 1.00 0.00 H new ATOM 0 HG12 VAL A 79 0.207 9.078 1.328 1.00 0.00 H new ATOM 0 HG13 VAL A 79 1.348 8.726 2.648 1.00 0.00 H new ATOM 0 HG21 VAL A 79 1.788 11.673 3.443 1.00 0.00 H new ATOM 0 HG22 VAL A 79 3.112 10.500 3.250 1.00 0.00 H new ATOM 0 HG23 VAL A 79 3.130 12.022 2.328 1.00 0.00 H new ATOM 1189 N SER A 80 1.418 9.978 -1.457 1.00 0.00 N ATOM 1190 CA SER A 80 0.635 9.413 -2.548 1.00 0.00 C ATOM 1191 C SER A 80 1.484 8.468 -3.394 1.00 0.00 C ATOM 1192 O SER A 80 0.971 7.527 -3.999 1.00 0.00 O ATOM 1193 CB SER A 80 0.064 10.528 -3.427 1.00 0.00 C ATOM 1194 OG SER A 80 -1.081 11.111 -2.831 1.00 0.00 O ATOM 0 H SER A 80 1.546 10.989 -1.509 1.00 0.00 H new ATOM 0 HA SER A 80 -0.188 8.845 -2.114 1.00 0.00 H new ATOM 0 HB2 SER A 80 0.823 11.293 -3.588 1.00 0.00 H new ATOM 0 HB3 SER A 80 -0.197 10.126 -4.406 1.00 0.00 H new ATOM 0 HG SER A 80 -0.804 11.822 -2.216 1.00 0.00 H new ATOM 1200 N VAL A 81 2.787 8.727 -3.432 1.00 0.00 N ATOM 1201 CA VAL A 81 3.710 7.902 -4.202 1.00 0.00 C ATOM 1202 C VAL A 81 4.074 6.630 -3.441 1.00 0.00 C ATOM 1203 O VAL A 81 3.999 5.529 -3.984 1.00 0.00 O ATOM 1204 CB VAL A 81 5.000 8.669 -4.543 1.00 0.00 C ATOM 1205 CG1 VAL A 81 6.001 7.753 -5.229 1.00 0.00 C ATOM 1206 CG2 VAL A 81 4.686 9.877 -5.414 1.00 0.00 C ATOM 0 H VAL A 81 3.228 9.503 -2.938 1.00 0.00 H new ATOM 0 HA VAL A 81 3.200 7.637 -5.128 1.00 0.00 H new ATOM 0 HB VAL A 81 5.447 9.025 -3.615 1.00 0.00 H new ATOM 0 HG11 VAL A 81 6.906 8.313 -5.462 1.00 0.00 H new ATOM 0 HG12 VAL A 81 6.248 6.923 -4.567 1.00 0.00 H new ATOM 0 HG13 VAL A 81 5.567 7.365 -6.150 1.00 0.00 H new ATOM 0 HG21 VAL A 81 5.609 10.408 -5.646 1.00 0.00 H new ATOM 0 HG22 VAL A 81 4.216 9.546 -6.340 1.00 0.00 H new ATOM 0 HG23 VAL A 81 4.008 10.544 -4.881 1.00 0.00 H new ATOM 1216 N ALA A 82 4.469 6.793 -2.184 1.00 0.00 N ATOM 1217 CA ALA A 82 4.843 5.659 -1.348 1.00 0.00 C ATOM 1218 C ALA A 82 3.651 4.738 -1.106 1.00 0.00 C ATOM 1219 O ALA A 82 3.725 3.535 -1.353 1.00 0.00 O ATOM 1220 CB ALA A 82 5.414 6.144 -0.023 1.00 0.00 C ATOM 0 H ALA A 82 4.539 7.699 -1.721 1.00 0.00 H new ATOM 0 HA ALA A 82 5.609 5.089 -1.874 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.689 5.286 0.591 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.297 6.755 -0.209 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.665 6.739 0.500 1.00 0.00 H new ATOM 1226 N GLN A 83 2.555 5.312 -0.622 1.00 0.00 N ATOM 1227 CA GLN A 83 1.347 4.541 -0.346 1.00 0.00 C ATOM 1228 C GLN A 83 0.894 3.779 -1.587 1.00 0.00 C ATOM 1229 O GLN A 83 0.437 2.640 -1.494 1.00 0.00 O ATOM 1230 CB GLN A 83 0.228 5.464 0.138 1.00 0.00 C ATOM 1231 CG GLN A 83 -0.522 6.155 -0.989 1.00 0.00 C ATOM 1232 CD GLN A 83 -1.773 6.866 -0.508 1.00 0.00 C ATOM 1233 OE1 GLN A 83 -1.696 7.871 0.198 1.00 0.00 O ATOM 1234 NE2 GLN A 83 -2.933 6.346 -0.890 1.00 0.00 N ATOM 0 H GLN A 83 2.478 6.307 -0.413 1.00 0.00 H new ATOM 0 HA GLN A 83 1.577 3.819 0.438 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -0.479 4.884 0.731 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.653 6.221 0.798 1.00 0.00 H new ATOM 0 HG2 GLN A 83 0.138 6.876 -1.471 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.795 5.418 -1.744 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -2.949 5.511 -1.476 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -3.808 6.781 -0.598 1.00 0.00 H new ATOM 1243 N GLU A 84 1.022 4.416 -2.747 1.00 0.00 N ATOM 1244 CA GLU A 84 0.622 3.797 -4.005 1.00 0.00 C ATOM 1245 C GLU A 84 1.546 2.634 -4.357 1.00 0.00 C ATOM 1246 O GLU A 84 1.089 1.570 -4.774 1.00 0.00 O ATOM 1247 CB GLU A 84 0.634 4.831 -5.134 1.00 0.00 C ATOM 1248 CG GLU A 84 0.349 4.239 -6.504 1.00 0.00 C ATOM 1249 CD GLU A 84 -0.253 5.248 -7.461 1.00 0.00 C ATOM 1250 OE1 GLU A 84 -1.008 6.128 -6.997 1.00 0.00 O ATOM 1251 OE2 GLU A 84 0.028 5.158 -8.675 1.00 0.00 O ATOM 0 H GLU A 84 1.399 5.359 -2.841 1.00 0.00 H new ATOM 0 HA GLU A 84 -0.390 3.411 -3.885 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -0.107 5.600 -4.919 1.00 0.00 H new ATOM 0 HB3 GLU A 84 1.607 5.322 -5.155 1.00 0.00 H new ATOM 0 HG2 GLU A 84 1.275 3.850 -6.927 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -0.332 3.395 -6.396 1.00 0.00 H new ATOM 1258 N GLN A 85 2.847 2.847 -4.185 1.00 0.00 N ATOM 1259 CA GLN A 85 3.835 1.817 -4.485 1.00 0.00 C ATOM 1260 C GLN A 85 3.563 0.551 -3.679 1.00 0.00 C ATOM 1261 O GLN A 85 3.907 -0.552 -4.105 1.00 0.00 O ATOM 1262 CB GLN A 85 5.244 2.331 -4.189 1.00 0.00 C ATOM 1263 CG GLN A 85 5.840 3.157 -5.318 1.00 0.00 C ATOM 1264 CD GLN A 85 7.322 3.417 -5.132 1.00 0.00 C ATOM 1265 OE1 GLN A 85 7.818 4.484 -5.748 1.00 0.00 O flip ATOM 1266 NE2 GLN A 85 8.014 2.667 -4.443 1.00 0.00 N flip ATOM 0 H GLN A 85 3.241 3.722 -3.840 1.00 0.00 H new ATOM 0 HA GLN A 85 3.760 1.574 -5.545 1.00 0.00 H new ATOM 0 HB2 GLN A 85 5.218 2.935 -3.282 1.00 0.00 H new ATOM 0 HB3 GLN A 85 5.897 1.482 -3.988 1.00 0.00 H new ATOM 0 HG2 GLN A 85 5.682 2.640 -6.264 1.00 0.00 H new ATOM 0 HG3 GLN A 85 5.313 4.109 -5.384 1.00 0.00 H new ATOM 0 HE21 GLN A 85 7.591 1.858 -3.988 1.00 0.00 H new ATOM 0 HE22 GLN A 85 9.010 2.855 -4.328 1.00 0.00 H new ATOM 1275 N ILE A 86 2.946 0.718 -2.515 1.00 0.00 N ATOM 1276 CA ILE A 86 2.629 -0.412 -1.650 1.00 0.00 C ATOM 1277 C ILE A 86 1.326 -1.082 -2.078 1.00 0.00 C ATOM 1278 O ILE A 86 1.162 -2.292 -1.925 1.00 0.00 O ATOM 1279 CB ILE A 86 2.509 0.021 -0.177 1.00 0.00 C ATOM 1280 CG1 ILE A 86 3.820 0.652 0.298 1.00 0.00 C ATOM 1281 CG2 ILE A 86 2.139 -1.168 0.696 1.00 0.00 C ATOM 1282 CD1 ILE A 86 3.787 1.095 1.743 1.00 0.00 C ATOM 0 H ILE A 86 2.655 1.625 -2.149 1.00 0.00 H new ATOM 0 HA ILE A 86 3.450 -1.122 -1.745 1.00 0.00 H new ATOM 0 HB ILE A 86 1.718 0.766 -0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.629 -0.066 0.165 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.050 1.511 -0.332 1.00 0.00 H new ATOM 0 HG21 ILE A 86 2.058 -0.846 1.734 1.00 0.00 H new ATOM 0 HG22 ILE A 86 1.184 -1.577 0.367 1.00 0.00 H new ATOM 0 HG23 ILE A 86 2.910 -1.934 0.613 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.749 1.533 2.011 1.00 0.00 H new ATOM 0 HD12 ILE A 86 3.000 1.837 1.878 1.00 0.00 H new ATOM 0 HD13 ILE A 86 3.588 0.235 2.383 1.00 0.00 H new ATOM 1294 N GLU A 87 0.406 -0.287 -2.616 1.00 0.00 N ATOM 1295 CA GLU A 87 -0.880 -0.804 -3.065 1.00 0.00 C ATOM 1296 C GLU A 87 -0.693 -1.856 -4.156 1.00 0.00 C ATOM 1297 O GLU A 87 -1.497 -2.776 -4.292 1.00 0.00 O ATOM 1298 CB GLU A 87 -1.759 0.335 -3.587 1.00 0.00 C ATOM 1299 CG GLU A 87 -2.449 1.123 -2.486 1.00 0.00 C ATOM 1300 CD GLU A 87 -3.744 1.761 -2.949 1.00 0.00 C ATOM 1301 OE1 GLU A 87 -4.499 1.099 -3.694 1.00 0.00 O ATOM 1302 OE2 GLU A 87 -4.004 2.921 -2.567 1.00 0.00 O ATOM 0 H GLU A 87 0.528 0.717 -2.751 1.00 0.00 H new ATOM 0 HA GLU A 87 -1.372 -1.272 -2.212 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -1.146 1.014 -4.179 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -2.515 -0.077 -4.256 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -2.655 0.461 -1.645 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -1.775 1.899 -2.123 1.00 0.00 H new ATOM 1309 N GLY A 88 0.378 -1.711 -4.932 1.00 0.00 N ATOM 1310 CA GLY A 88 0.653 -2.653 -6.001 1.00 0.00 C ATOM 1311 C GLY A 88 1.221 -3.962 -5.488 1.00 0.00 C ATOM 1312 O GLY A 88 0.696 -5.034 -5.787 1.00 0.00 O ATOM 0 H GLY A 88 1.060 -0.958 -4.839 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.266 -2.851 -6.552 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.356 -2.206 -6.703 1.00 0.00 H new ATOM 1316 N MET A 89 2.298 -3.875 -4.713 1.00 0.00 N ATOM 1317 CA MET A 89 2.938 -5.062 -4.159 1.00 0.00 C ATOM 1318 C MET A 89 1.993 -5.798 -3.214 1.00 0.00 C ATOM 1319 O MET A 89 2.149 -6.995 -2.971 1.00 0.00 O ATOM 1320 CB MET A 89 4.219 -4.676 -3.418 1.00 0.00 C ATOM 1321 CG MET A 89 3.983 -3.757 -2.231 1.00 0.00 C ATOM 1322 SD MET A 89 5.455 -2.824 -1.771 1.00 0.00 S ATOM 1323 CE MET A 89 5.752 -3.453 -0.120 1.00 0.00 C ATOM 0 H MET A 89 2.745 -2.995 -4.455 1.00 0.00 H new ATOM 0 HA MET A 89 3.190 -5.728 -4.984 1.00 0.00 H new ATOM 0 HB2 MET A 89 4.715 -5.582 -3.072 1.00 0.00 H new ATOM 0 HB3 MET A 89 4.899 -4.187 -4.116 1.00 0.00 H new ATOM 0 HG2 MET A 89 3.177 -3.063 -2.469 1.00 0.00 H new ATOM 0 HG3 MET A 89 3.652 -4.349 -1.378 1.00 0.00 H new ATOM 0 HE1 MET A 89 6.634 -2.970 0.300 1.00 0.00 H new ATOM 0 HE2 MET A 89 4.888 -3.243 0.510 1.00 0.00 H new ATOM 0 HE3 MET A 89 5.915 -4.530 -0.165 1.00 0.00 H new ATOM 1333 N VAL A 90 1.010 -5.075 -2.684 1.00 0.00 N ATOM 1334 CA VAL A 90 0.040 -5.659 -1.767 1.00 0.00 C ATOM 1335 C VAL A 90 -0.939 -6.564 -2.507 1.00 0.00 C ATOM 1336 O VAL A 90 -1.141 -7.719 -2.129 1.00 0.00 O ATOM 1337 CB VAL A 90 -0.751 -4.571 -1.018 1.00 0.00 C ATOM 1338 CG1 VAL A 90 -1.964 -5.173 -0.326 1.00 0.00 C ATOM 1339 CG2 VAL A 90 0.144 -3.857 -0.015 1.00 0.00 C ATOM 0 H VAL A 90 0.866 -4.084 -2.875 1.00 0.00 H new ATOM 0 HA VAL A 90 0.603 -6.250 -1.045 1.00 0.00 H new ATOM 0 HB VAL A 90 -1.103 -3.838 -1.744 1.00 0.00 H new ATOM 0 HG11 VAL A 90 -2.510 -4.389 0.198 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -2.615 -5.635 -1.069 1.00 0.00 H new ATOM 0 HG13 VAL A 90 -1.637 -5.928 0.389 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -0.431 -3.091 0.505 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.527 -4.577 0.708 1.00 0.00 H new ATOM 0 HG23 VAL A 90 0.978 -3.391 -0.539 1.00 0.00 H new ATOM 1349 N LYS A 91 -1.543 -6.034 -3.564 1.00 0.00 N ATOM 1350 CA LYS A 91 -2.501 -6.793 -4.359 1.00 0.00 C ATOM 1351 C LYS A 91 -1.810 -7.937 -5.095 1.00 0.00 C ATOM 1352 O LYS A 91 -2.343 -9.044 -5.182 1.00 0.00 O ATOM 1353 CB LYS A 91 -3.201 -5.876 -5.364 1.00 0.00 C ATOM 1354 CG LYS A 91 -4.076 -6.619 -6.360 1.00 0.00 C ATOM 1355 CD LYS A 91 -5.246 -5.766 -6.820 1.00 0.00 C ATOM 1356 CE LYS A 91 -6.425 -5.876 -5.864 1.00 0.00 C ATOM 1357 NZ LYS A 91 -6.309 -4.921 -4.728 1.00 0.00 N ATOM 0 H LYS A 91 -1.386 -5.081 -3.891 1.00 0.00 H new ATOM 0 HA LYS A 91 -3.244 -7.215 -3.682 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -3.814 -5.157 -4.821 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -2.448 -5.306 -5.909 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -3.478 -6.913 -7.222 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -4.450 -7.536 -5.904 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -4.932 -4.725 -6.894 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -5.555 -6.077 -7.818 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -7.351 -5.685 -6.406 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -6.486 -6.894 -5.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -7.259 -4.671 -4.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -5.769 -5.363 -3.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -5.818 -4.061 -5.046 1.00 0.00 H new ATOM 1371 N ASP A 92 -0.621 -7.665 -5.621 1.00 0.00 N ATOM 1372 CA ASP A 92 0.144 -8.673 -6.347 1.00 0.00 C ATOM 1373 C ASP A 92 0.454 -9.868 -5.451 1.00 0.00 C ATOM 1374 O ASP A 92 0.372 -11.018 -5.884 1.00 0.00 O ATOM 1375 CB ASP A 92 1.443 -8.069 -6.881 1.00 0.00 C ATOM 1376 CG ASP A 92 2.161 -8.998 -7.842 1.00 0.00 C ATOM 1377 OD1 ASP A 92 1.871 -8.935 -9.054 1.00 0.00 O ATOM 1378 OD2 ASP A 92 3.009 -9.789 -7.380 1.00 0.00 O ATOM 0 H ASP A 92 -0.165 -6.755 -5.558 1.00 0.00 H new ATOM 0 HA ASP A 92 -0.459 -9.018 -7.187 1.00 0.00 H new ATOM 0 HB2 ASP A 92 1.222 -7.128 -7.386 1.00 0.00 H new ATOM 0 HB3 ASP A 92 2.102 -7.835 -6.045 1.00 0.00 H new ATOM 1383 N LEU A 93 0.811 -9.588 -4.203 1.00 0.00 N ATOM 1384 CA LEU A 93 1.135 -10.641 -3.246 1.00 0.00 C ATOM 1385 C LEU A 93 -0.077 -11.530 -2.984 1.00 0.00 C ATOM 1386 O LEU A 93 0.049 -12.751 -2.877 1.00 0.00 O ATOM 1387 CB LEU A 93 1.627 -10.031 -1.933 1.00 0.00 C ATOM 1388 CG LEU A 93 3.119 -9.702 -1.862 1.00 0.00 C ATOM 1389 CD1 LEU A 93 3.416 -8.820 -0.661 1.00 0.00 C ATOM 1390 CD2 LEU A 93 3.944 -10.979 -1.805 1.00 0.00 C ATOM 0 H LEU A 93 0.884 -8.642 -3.830 1.00 0.00 H new ATOM 0 HA LEU A 93 1.928 -11.255 -3.674 1.00 0.00 H new ATOM 0 HB2 LEU A 93 1.065 -9.116 -1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 93 1.389 -10.721 -1.123 1.00 0.00 H new ATOM 0 HG LEU A 93 3.393 -9.155 -2.764 1.00 0.00 H new ATOM 0 HD11 LEU A 93 4.482 -8.597 -0.628 1.00 0.00 H new ATOM 0 HD12 LEU A 93 2.853 -7.890 -0.744 1.00 0.00 H new ATOM 0 HD13 LEU A 93 3.125 -9.339 0.252 1.00 0.00 H new ATOM 0 HD21 LEU A 93 5.003 -10.726 -1.755 1.00 0.00 H new ATOM 0 HD22 LEU A 93 3.666 -11.553 -0.921 1.00 0.00 H new ATOM 0 HD23 LEU A 93 3.755 -11.574 -2.698 1.00 0.00 H new ATOM 1402 N ILE A 94 -1.248 -10.912 -2.884 1.00 0.00 N ATOM 1403 CA ILE A 94 -2.482 -11.647 -2.638 1.00 0.00 C ATOM 1404 C ILE A 94 -2.898 -12.448 -3.867 1.00 0.00 C ATOM 1405 O ILE A 94 -3.295 -13.608 -3.759 1.00 0.00 O ATOM 1406 CB ILE A 94 -3.632 -10.702 -2.242 1.00 0.00 C ATOM 1407 CG1 ILE A 94 -3.280 -9.945 -0.959 1.00 0.00 C ATOM 1408 CG2 ILE A 94 -4.923 -11.485 -2.063 1.00 0.00 C ATOM 1409 CD1 ILE A 94 -4.148 -8.731 -0.716 1.00 0.00 C ATOM 0 H ILE A 94 -1.369 -9.903 -2.970 1.00 0.00 H new ATOM 0 HA ILE A 94 -2.283 -12.329 -1.812 1.00 0.00 H new ATOM 0 HB ILE A 94 -3.778 -9.976 -3.042 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -3.372 -10.623 -0.110 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -2.237 -9.632 -1.006 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -5.726 -10.803 -1.783 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.179 -11.983 -2.998 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -4.791 -12.231 -1.279 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -3.842 -8.244 0.210 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -4.038 -8.033 -1.546 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -5.191 -9.039 -0.636 1.00 0.00 H new ATOM 1421 N ASN A 95 -2.804 -11.821 -5.035 1.00 0.00 N ATOM 1422 CA ASN A 95 -3.169 -12.476 -6.286 1.00 0.00 C ATOM 1423 C ASN A 95 -2.397 -13.780 -6.464 1.00 0.00 C ATOM 1424 O ASN A 95 -2.969 -14.807 -6.831 1.00 0.00 O ATOM 1425 CB ASN A 95 -2.901 -11.546 -7.470 1.00 0.00 C ATOM 1426 CG ASN A 95 -3.955 -10.464 -7.606 1.00 0.00 C ATOM 1427 OD1 ASN A 95 -4.794 -10.285 -6.723 1.00 0.00 O ATOM 1428 ND2 ASN A 95 -3.917 -9.737 -8.717 1.00 0.00 N ATOM 0 H ASN A 95 -2.478 -10.860 -5.141 1.00 0.00 H new ATOM 0 HA ASN A 95 -4.233 -12.708 -6.248 1.00 0.00 H new ATOM 0 HB2 ASN A 95 -1.922 -11.082 -7.350 1.00 0.00 H new ATOM 0 HB3 ASN A 95 -2.866 -12.132 -8.388 1.00 0.00 H new ATOM 0 HD21 ASN A 95 -4.601 -8.995 -8.865 1.00 0.00 H new ATOM 0 HD22 ASN A 95 -3.203 -9.920 -9.422 1.00 0.00 H new