USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 506 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 69 LYS NZ :NH3+ -121:sc= 0.348 (180deg=0) USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 0.256 USER MOD Set 2.1: A 29 SER OG : rot -177:sc= 1.2 USER MOD Set 2.2: A 83 GLN : amide:sc= 1.04 K(o=2.2,f=-3.3) USER MOD Single : A 27 THR OG1 : rot 33:sc=-0.00618 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -120:sc= 0.0178 USER MOD Single : A 38 HIS :FLIP no HD1:sc= -3.58! C(o=-4.8!,f=-3.6!) USER MOD Single : A 48 ASN : amide:sc= -0.0061 X(o=-0.0061,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot -8:sc= 0.322 USER MOD Single : A 54 GLN : amide:sc= -0.0417 X(o=-0.042,f=-0.11) USER MOD Single : A 55 GLN : amide:sc= -0.604 X(o=-0.6,f=-0.43) USER MOD Single : A 56 MET CE :methyl -178:sc= -0.393 (180deg=-0.408) 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=-0.077) USER MOD Single : A 64 THR OG1 : rot -74:sc= 0.422 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot -73:sc= 0.0463 USER MOD Single : A 85 GLN : amide:sc=-0.00118 X(o=-0.0012,f=0) USER MOD Single : A 89 MET CE :methyl -136:sc= -1.24 (180deg=-3.57!) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 ASN : amide:sc= -0.469 K(o=-0.47,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 357 N THR A 27 1.170 15.330 5.958 1.00 0.00 N ATOM 358 CA THR A 27 -0.040 14.539 5.765 1.00 0.00 C ATOM 359 C THR A 27 0.185 13.085 6.165 1.00 0.00 C ATOM 360 O THR A 27 1.304 12.576 6.091 1.00 0.00 O ATOM 361 CB THR A 27 -0.515 14.589 4.301 1.00 0.00 C ATOM 362 OG1 THR A 27 -1.151 15.844 4.035 1.00 0.00 O ATOM 363 CG2 THR A 27 -1.482 13.453 4.006 1.00 0.00 C ATOM 0 HA THR A 27 -0.808 14.974 6.404 1.00 0.00 H new ATOM 0 HB THR A 27 0.357 14.479 3.656 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.729 16.545 4.574 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.803 13.510 2.966 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.986 12.498 4.181 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.351 13.536 4.659 1.00 0.00 H new ATOM 371 N VAL A 28 -0.886 12.421 6.589 1.00 0.00 N ATOM 372 CA VAL A 28 -0.806 11.023 6.998 1.00 0.00 C ATOM 373 C VAL A 28 -1.818 10.171 6.243 1.00 0.00 C ATOM 374 O VAL A 28 -3.028 10.321 6.418 1.00 0.00 O ATOM 375 CB VAL A 28 -1.048 10.869 8.511 1.00 0.00 C ATOM 376 CG1 VAL A 28 -0.786 9.436 8.950 1.00 0.00 C ATOM 377 CG2 VAL A 28 -0.176 11.841 9.292 1.00 0.00 C ATOM 0 H VAL A 28 -1.819 12.828 6.658 1.00 0.00 H new ATOM 0 HA VAL A 28 0.201 10.680 6.761 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.092 11.104 8.720 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.962 9.346 10.022 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.456 8.763 8.414 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.248 9.171 8.729 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -0.360 11.718 10.359 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.874 11.640 9.079 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -0.416 12.863 8.998 1.00 0.00 H new ATOM 387 N SER A 29 -1.316 9.272 5.401 1.00 0.00 N ATOM 388 CA SER A 29 -2.177 8.397 4.615 1.00 0.00 C ATOM 389 C SER A 29 -2.086 6.957 5.111 1.00 0.00 C ATOM 390 O SER A 29 -1.100 6.566 5.736 1.00 0.00 O ATOM 391 CB SER A 29 -1.793 8.462 3.135 1.00 0.00 C ATOM 392 OG SER A 29 -2.917 8.220 2.306 1.00 0.00 O ATOM 0 H SER A 29 -0.318 9.131 5.246 1.00 0.00 H new ATOM 0 HA SER A 29 -3.205 8.740 4.732 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.373 9.442 2.907 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.017 7.726 2.925 1.00 0.00 H new ATOM 0 HG SER A 29 -2.638 8.227 1.367 1.00 0.00 H new ATOM 398 N SER A 30 -3.121 6.173 4.829 1.00 0.00 N ATOM 399 CA SER A 30 -3.160 4.777 5.249 1.00 0.00 C ATOM 400 C SER A 30 -3.490 3.864 4.073 1.00 0.00 C ATOM 401 O SER A 30 -4.244 4.238 3.174 1.00 0.00 O ATOM 402 CB SER A 30 -4.193 4.587 6.362 1.00 0.00 C ATOM 403 OG SER A 30 -5.255 5.516 6.236 1.00 0.00 O ATOM 0 H SER A 30 -3.944 6.481 4.311 1.00 0.00 H new ATOM 0 HA SER A 30 -2.173 4.510 5.628 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.588 3.572 6.327 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.713 4.709 7.333 1.00 0.00 H new ATOM 0 HG SER A 30 -5.902 5.373 6.958 1.00 0.00 H new ATOM 409 N VAL A 31 -2.920 2.663 4.085 1.00 0.00 N ATOM 410 CA VAL A 31 -3.154 1.695 3.021 1.00 0.00 C ATOM 411 C VAL A 31 -3.643 0.366 3.584 1.00 0.00 C ATOM 412 O VAL A 31 -2.993 -0.235 4.439 1.00 0.00 O ATOM 413 CB VAL A 31 -1.877 1.450 2.195 1.00 0.00 C ATOM 414 CG1 VAL A 31 -2.113 0.364 1.156 1.00 0.00 C ATOM 415 CG2 VAL A 31 -1.416 2.740 1.533 1.00 0.00 C ATOM 0 H VAL A 31 -2.293 2.338 4.820 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.923 2.117 2.373 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.089 1.111 2.868 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.200 0.205 0.582 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.394 -0.563 1.656 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.915 0.671 0.484 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.513 2.549 0.953 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.200 3.110 0.872 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.205 3.487 2.299 1.00 0.00 H new ATOM 425 N ALA A 32 -4.794 -0.088 3.099 1.00 0.00 N ATOM 426 CA ALA A 32 -5.371 -1.348 3.553 1.00 0.00 C ATOM 427 C ALA A 32 -4.500 -2.529 3.140 1.00 0.00 C ATOM 428 O ALA A 32 -4.310 -2.790 1.953 1.00 0.00 O ATOM 429 CB ALA A 32 -6.780 -1.511 3.003 1.00 0.00 C ATOM 0 H ALA A 32 -5.345 0.398 2.392 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.418 -1.327 4.642 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.199 -2.456 3.350 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.404 -0.688 3.351 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.748 -1.506 1.913 1.00 0.00 H new ATOM 435 N ALA A 33 -3.971 -3.242 4.130 1.00 0.00 N ATOM 436 CA ALA A 33 -3.122 -4.398 3.870 1.00 0.00 C ATOM 437 C ALA A 33 -3.200 -5.406 5.012 1.00 0.00 C ATOM 438 O ALA A 33 -3.291 -5.044 6.185 1.00 0.00 O ATOM 439 CB ALA A 33 -1.682 -3.955 3.652 1.00 0.00 C ATOM 0 H ALA A 33 -4.116 -3.039 5.119 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.483 -4.887 2.965 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.058 -4.828 3.459 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -1.635 -3.279 2.798 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.321 -3.441 4.543 1.00 0.00 H new ATOM 445 N PRO A 34 -3.163 -6.700 4.664 1.00 0.00 N ATOM 446 CA PRO A 34 -3.229 -7.786 5.646 1.00 0.00 C ATOM 447 C PRO A 34 -1.965 -7.878 6.494 1.00 0.00 C ATOM 448 O PRO A 34 -0.964 -7.222 6.207 1.00 0.00 O ATOM 449 CB PRO A 34 -3.383 -9.039 4.779 1.00 0.00 C ATOM 450 CG PRO A 34 -2.780 -8.670 3.469 1.00 0.00 C ATOM 451 CD PRO A 34 -3.055 -7.203 3.284 1.00 0.00 C ATOM 0 HA PRO A 34 -4.040 -7.642 6.359 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.872 -9.893 5.223 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.431 -9.317 4.668 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.708 -8.870 3.463 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.218 -9.254 2.660 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.251 -6.709 2.738 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -3.973 -7.034 2.722 1.00 0.00 H new ATOM 459 N SER A 35 -2.018 -8.697 7.540 1.00 0.00 N ATOM 460 CA SER A 35 -0.878 -8.871 8.432 1.00 0.00 C ATOM 461 C SER A 35 -0.368 -10.309 8.386 1.00 0.00 C ATOM 462 O SER A 35 0.773 -10.585 8.758 1.00 0.00 O ATOM 463 CB SER A 35 -1.264 -8.501 9.866 1.00 0.00 C ATOM 464 OG SER A 35 -2.249 -9.384 10.373 1.00 0.00 O ATOM 0 H SER A 35 -2.838 -9.250 7.790 1.00 0.00 H new ATOM 0 HA SER A 35 -0.080 -8.209 8.096 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.380 -8.532 10.503 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.640 -7.478 9.892 1.00 0.00 H new ATOM 0 HG SER A 35 -3.053 -8.876 10.610 1.00 0.00 H new ATOM 470 N TRP A 36 -1.220 -11.217 7.927 1.00 0.00 N ATOM 471 CA TRP A 36 -0.856 -12.626 7.833 1.00 0.00 C ATOM 472 C TRP A 36 0.308 -12.824 6.867 1.00 0.00 C ATOM 473 O TRP A 36 0.969 -13.864 6.881 1.00 0.00 O ATOM 474 CB TRP A 36 -2.058 -13.456 7.378 1.00 0.00 C ATOM 475 CG TRP A 36 -2.655 -12.979 6.088 1.00 0.00 C ATOM 476 CD1 TRP A 36 -3.644 -12.049 5.936 1.00 0.00 C ATOM 477 CD2 TRP A 36 -2.300 -13.410 4.770 1.00 0.00 C ATOM 478 NE1 TRP A 36 -3.926 -11.877 4.602 1.00 0.00 N ATOM 479 CE2 TRP A 36 -3.116 -12.699 3.866 1.00 0.00 C ATOM 480 CE3 TRP A 36 -1.374 -14.325 4.264 1.00 0.00 C ATOM 481 CZ2 TRP A 36 -3.030 -12.878 2.488 1.00 0.00 C ATOM 482 CZ3 TRP A 36 -1.290 -14.501 2.895 1.00 0.00 C ATOM 483 CH2 TRP A 36 -2.113 -13.780 2.020 1.00 0.00 C ATOM 0 H TRP A 36 -2.167 -11.004 7.614 1.00 0.00 H new ATOM 0 HA TRP A 36 -0.545 -12.962 8.822 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -1.751 -14.496 7.265 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -2.822 -13.432 8.155 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -4.132 -11.526 6.745 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -4.626 -11.240 4.222 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -0.735 -14.885 4.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -3.665 -12.324 1.812 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -0.578 -15.206 2.493 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.022 -13.939 0.956 1.00 0.00 H new ATOM 494 N LEU A 37 0.554 -11.822 6.031 1.00 0.00 N ATOM 495 CA LEU A 37 1.638 -11.887 5.058 1.00 0.00 C ATOM 496 C LEU A 37 2.731 -10.875 5.393 1.00 0.00 C ATOM 497 O LEU A 37 3.492 -10.456 4.521 1.00 0.00 O ATOM 498 CB LEU A 37 1.103 -11.627 3.649 1.00 0.00 C ATOM 499 CG LEU A 37 0.120 -10.465 3.507 1.00 0.00 C ATOM 500 CD1 LEU A 37 0.852 -9.134 3.586 1.00 0.00 C ATOM 501 CD2 LEU A 37 -0.652 -10.574 2.201 1.00 0.00 C ATOM 0 H LEU A 37 0.017 -10.955 6.007 1.00 0.00 H new ATOM 0 HA LEU A 37 2.068 -12.888 5.097 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.950 -11.442 2.989 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.615 -12.535 3.294 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.592 -10.515 4.331 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.136 -8.318 3.483 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.358 -9.053 4.548 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.587 -9.075 2.784 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.347 -9.738 2.118 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.045 -10.551 1.363 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.208 -11.511 2.184 1.00 0.00 H new ATOM 513 N HIS A 38 2.803 -10.489 6.663 1.00 0.00 N ATOM 514 CA HIS A 38 3.804 -9.529 7.115 1.00 0.00 C ATOM 515 C HIS A 38 5.211 -10.014 6.780 1.00 0.00 C ATOM 516 O HIS A 38 6.106 -9.213 6.512 1.00 0.00 O ATOM 517 CB HIS A 38 3.676 -9.296 8.620 1.00 0.00 C ATOM 518 CG HIS A 38 2.721 -8.199 8.978 1.00 0.00 C ATOM 519 ND1 HIS A 38 2.094 -7.284 8.203 1.00 0.00 N flip ATOM 520 CD2 HIS A 38 2.314 -7.947 10.270 1.00 0.00 C flip ATOM 521 CE1 HIS A 38 1.326 -6.505 9.033 1.00 0.00 C flip ATOM 522 NE2 HIS A 38 1.476 -6.926 10.275 1.00 0.00 N flip ATOM 0 H HIS A 38 2.180 -10.826 7.397 1.00 0.00 H new ATOM 0 HA HIS A 38 3.630 -8.587 6.594 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.349 -10.221 9.096 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.659 -9.058 9.027 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.631 -8.498 11.143 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.701 -5.682 8.720 1.00 0.00 H new ATOM 0 HE2 HIS A 38 1.022 -6.530 11.098 1.00 0.00 H new ATOM 530 N ARG A 39 5.398 -11.329 6.800 1.00 0.00 N ATOM 531 CA ARG A 39 6.697 -11.921 6.502 1.00 0.00 C ATOM 532 C ARG A 39 7.070 -11.704 5.038 1.00 0.00 C ATOM 533 O ARG A 39 8.241 -11.779 4.668 1.00 0.00 O ATOM 534 CB ARG A 39 6.685 -13.418 6.820 1.00 0.00 C ATOM 535 CG ARG A 39 5.805 -14.231 5.885 1.00 0.00 C ATOM 536 CD ARG A 39 5.708 -15.681 6.333 1.00 0.00 C ATOM 537 NE ARG A 39 7.018 -16.327 6.381 1.00 0.00 N ATOM 538 CZ ARG A 39 7.260 -17.450 7.050 1.00 0.00 C ATOM 539 NH1 ARG A 39 6.286 -18.047 7.723 1.00 0.00 N ATOM 540 NH2 ARG A 39 8.477 -17.977 7.044 1.00 0.00 N ATOM 0 H ARG A 39 4.667 -12.005 7.019 1.00 0.00 H new ATOM 0 HA ARG A 39 7.444 -11.430 7.126 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.705 -13.800 6.770 1.00 0.00 H new ATOM 0 HB3 ARG A 39 6.341 -13.561 7.845 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.808 -13.793 5.849 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.209 -14.188 4.874 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.245 -15.726 7.319 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.058 -16.229 5.651 1.00 0.00 H new ATOM 0 HE ARG A 39 7.789 -15.893 5.873 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.349 -17.645 7.728 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.474 -18.909 8.236 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.228 -17.521 6.526 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.662 -18.839 7.557 1.00 0.00 H new ATOM 554 N PHE A 40 6.066 -11.435 4.211 1.00 0.00 N ATOM 555 CA PHE A 40 6.287 -11.209 2.787 1.00 0.00 C ATOM 556 C PHE A 40 6.290 -9.716 2.468 1.00 0.00 C ATOM 557 O PHE A 40 7.177 -9.221 1.771 1.00 0.00 O ATOM 558 CB PHE A 40 5.209 -11.916 1.963 1.00 0.00 C ATOM 559 CG PHE A 40 5.226 -13.411 2.112 1.00 0.00 C ATOM 560 CD1 PHE A 40 6.330 -14.148 1.716 1.00 0.00 C ATOM 561 CD2 PHE A 40 4.137 -14.078 2.648 1.00 0.00 C ATOM 562 CE1 PHE A 40 6.347 -15.523 1.851 1.00 0.00 C ATOM 563 CE2 PHE A 40 4.147 -15.454 2.786 1.00 0.00 C ATOM 564 CZ PHE A 40 5.255 -16.176 2.388 1.00 0.00 C ATOM 0 H PHE A 40 5.091 -11.368 4.502 1.00 0.00 H new ATOM 0 HA PHE A 40 7.262 -11.621 2.526 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.230 -11.540 2.261 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.342 -11.662 0.911 1.00 0.00 H new ATOM 0 HD1 PHE A 40 7.187 -13.642 1.297 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.269 -13.517 2.962 1.00 0.00 H new ATOM 0 HE1 PHE A 40 7.213 -16.086 1.537 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.291 -15.963 3.204 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.267 -17.250 2.497 1.00 0.00 H new ATOM 574 N ILE A 41 5.292 -9.006 2.981 1.00 0.00 N ATOM 575 CA ILE A 41 5.179 -7.570 2.752 1.00 0.00 C ATOM 576 C ILE A 41 6.440 -6.841 3.203 1.00 0.00 C ATOM 577 O ILE A 41 6.889 -5.897 2.552 1.00 0.00 O ATOM 578 CB ILE A 41 3.963 -6.976 3.488 1.00 0.00 C ATOM 579 CG1 ILE A 41 3.481 -5.709 2.781 1.00 0.00 C ATOM 580 CG2 ILE A 41 4.316 -6.679 4.938 1.00 0.00 C ATOM 581 CD1 ILE A 41 2.119 -5.240 3.243 1.00 0.00 C ATOM 0 H ILE A 41 4.549 -9.401 3.558 1.00 0.00 H new ATOM 0 HA ILE A 41 5.046 -7.431 1.679 1.00 0.00 H new ATOM 0 HB ILE A 41 3.155 -7.707 3.473 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.206 -4.912 2.947 1.00 0.00 H new ATOM 0 HG13 ILE A 41 3.448 -5.892 1.707 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.447 -6.260 5.445 1.00 0.00 H new ATOM 0 HG22 ILE A 41 4.617 -7.601 5.435 1.00 0.00 H new ATOM 0 HG23 ILE A 41 5.137 -5.963 4.973 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.841 -4.337 2.699 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.382 -6.020 3.052 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.151 -5.025 4.311 1.00 0.00 H new ATOM 593 N ILE A 42 7.006 -7.286 4.320 1.00 0.00 N ATOM 594 CA ILE A 42 8.216 -6.677 4.856 1.00 0.00 C ATOM 595 C ILE A 42 9.451 -7.136 4.086 1.00 0.00 C ATOM 596 O ILE A 42 10.249 -6.320 3.629 1.00 0.00 O ATOM 597 CB ILE A 42 8.402 -7.012 6.348 1.00 0.00 C ATOM 598 CG1 ILE A 42 7.276 -6.391 7.176 1.00 0.00 C ATOM 599 CG2 ILE A 42 9.758 -6.525 6.836 1.00 0.00 C ATOM 600 CD1 ILE A 42 7.313 -6.783 8.636 1.00 0.00 C ATOM 0 H ILE A 42 6.646 -8.065 4.871 1.00 0.00 H new ATOM 0 HA ILE A 42 8.101 -5.599 4.745 1.00 0.00 H new ATOM 0 HB ILE A 42 8.363 -8.094 6.470 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.335 -5.305 7.098 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.317 -6.689 6.752 1.00 0.00 H new ATOM 0 HG21 ILE A 42 9.874 -6.769 7.892 1.00 0.00 H new ATOM 0 HG22 ILE A 42 10.547 -7.011 6.262 1.00 0.00 H new ATOM 0 HG23 ILE A 42 9.826 -5.445 6.704 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.486 -6.306 9.162 1.00 0.00 H new ATOM 0 HD12 ILE A 42 7.223 -7.866 8.724 1.00 0.00 H new ATOM 0 HD13 ILE A 42 8.257 -6.460 9.076 1.00 0.00 H new ATOM 612 N GLY A 43 9.599 -8.450 3.946 1.00 0.00 N ATOM 613 CA GLY A 43 10.737 -8.996 3.229 1.00 0.00 C ATOM 614 C GLY A 43 11.798 -9.546 4.159 1.00 0.00 C ATOM 615 O GLY A 43 11.551 -9.740 5.350 1.00 0.00 O ATOM 0 H GLY A 43 8.952 -9.146 4.316 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.396 -9.788 2.562 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.175 -8.219 2.603 1.00 0.00 H new ATOM 687 N ASN A 48 11.909 -5.309 1.404 1.00 0.00 N ATOM 688 CA ASN A 48 10.893 -4.585 0.647 1.00 0.00 C ATOM 689 C ASN A 48 10.643 -3.207 1.253 1.00 0.00 C ATOM 690 O ASN A 48 10.383 -2.240 0.535 1.00 0.00 O ATOM 691 CB ASN A 48 9.590 -5.383 0.610 1.00 0.00 C ATOM 692 CG ASN A 48 9.618 -6.488 -0.429 1.00 0.00 C ATOM 693 OD1 ASN A 48 9.607 -6.226 -1.631 1.00 0.00 O ATOM 694 ND2 ASN A 48 9.654 -7.733 0.034 1.00 0.00 N ATOM 0 HA ASN A 48 11.259 -4.453 -0.371 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.405 -5.817 1.593 1.00 0.00 H new ATOM 0 HB3 ASN A 48 8.760 -4.709 0.397 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.674 -8.519 -0.616 1.00 0.00 H new ATOM 0 HD22 ASN A 48 9.662 -7.903 1.040 1.00 0.00 H new ATOM 701 N LEU A 49 10.721 -3.125 2.575 1.00 0.00 N ATOM 702 CA LEU A 49 10.504 -1.866 3.279 1.00 0.00 C ATOM 703 C LEU A 49 11.647 -0.890 3.017 1.00 0.00 C ATOM 704 O LEU A 49 11.421 0.260 2.644 1.00 0.00 O ATOM 705 CB LEU A 49 10.366 -2.116 4.781 1.00 0.00 C ATOM 706 CG LEU A 49 8.989 -2.576 5.261 1.00 0.00 C ATOM 707 CD1 LEU A 49 9.053 -3.029 6.712 1.00 0.00 C ATOM 708 CD2 LEU A 49 7.965 -1.461 5.095 1.00 0.00 C ATOM 0 H LEU A 49 10.933 -3.916 3.183 1.00 0.00 H new ATOM 0 HA LEU A 49 9.581 -1.424 2.904 1.00 0.00 H new ATOM 0 HB2 LEU A 49 11.100 -2.867 5.073 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.624 -1.197 5.307 1.00 0.00 H new ATOM 0 HG LEU A 49 8.678 -3.423 4.650 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.064 -3.353 7.036 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.754 -3.858 6.804 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.387 -2.201 7.337 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.991 -1.807 5.442 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.272 -0.595 5.681 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.898 -1.182 4.043 1.00 0.00 H new ATOM 720 N ALA A 50 12.875 -1.360 3.212 1.00 0.00 N ATOM 721 CA ALA A 50 14.054 -0.531 2.993 1.00 0.00 C ATOM 722 C ALA A 50 13.999 0.151 1.630 1.00 0.00 C ATOM 723 O ALA A 50 14.261 1.348 1.512 1.00 0.00 O ATOM 724 CB ALA A 50 15.318 -1.368 3.117 1.00 0.00 C ATOM 0 H ALA A 50 13.079 -2.310 3.521 1.00 0.00 H new ATOM 0 HA ALA A 50 14.070 0.245 3.758 1.00 0.00 H new ATOM 0 HB1 ALA A 50 16.191 -0.736 2.951 1.00 0.00 H new ATOM 0 HB2 ALA A 50 15.370 -1.803 4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 50 15.301 -2.165 2.374 1.00 0.00 H new ATOM 730 N LYS A 51 13.658 -0.619 0.601 1.00 0.00 N ATOM 731 CA LYS A 51 13.569 -0.090 -0.754 1.00 0.00 C ATOM 732 C LYS A 51 12.728 1.182 -0.788 1.00 0.00 C ATOM 733 O LYS A 51 13.213 2.246 -1.174 1.00 0.00 O ATOM 734 CB LYS A 51 12.966 -1.137 -1.693 1.00 0.00 C ATOM 735 CG LYS A 51 13.989 -2.102 -2.267 1.00 0.00 C ATOM 736 CD LYS A 51 13.483 -2.760 -3.540 1.00 0.00 C ATOM 737 CE LYS A 51 14.288 -4.005 -3.881 1.00 0.00 C ATOM 738 NZ LYS A 51 15.613 -3.666 -4.470 1.00 0.00 N ATOM 0 H LYS A 51 13.439 -1.612 0.681 1.00 0.00 H new ATOM 0 HA LYS A 51 14.577 0.153 -1.089 1.00 0.00 H new ATOM 0 HB2 LYS A 51 12.208 -1.704 -1.152 1.00 0.00 H new ATOM 0 HB3 LYS A 51 12.459 -0.628 -2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 51 14.916 -1.569 -2.476 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.222 -2.869 -1.528 1.00 0.00 H new ATOM 0 HD2 LYS A 51 12.433 -3.026 -3.421 1.00 0.00 H new ATOM 0 HD3 LYS A 51 13.541 -2.051 -4.365 1.00 0.00 H new ATOM 0 HE2 LYS A 51 14.433 -4.601 -2.980 1.00 0.00 H new ATOM 0 HE3 LYS A 51 13.725 -4.620 -4.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 16.130 -4.542 -4.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 15.475 -3.119 -5.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 16.161 -3.101 -3.790 1.00 0.00 H new ATOM 752 N ILE A 52 11.469 1.065 -0.380 1.00 0.00 N ATOM 753 CA ILE A 52 10.564 2.207 -0.361 1.00 0.00 C ATOM 754 C ILE A 52 11.142 3.353 0.464 1.00 0.00 C ATOM 755 O ILE A 52 11.281 4.475 -0.024 1.00 0.00 O ATOM 756 CB ILE A 52 9.185 1.823 0.209 1.00 0.00 C ATOM 757 CG1 ILE A 52 8.586 0.661 -0.586 1.00 0.00 C ATOM 758 CG2 ILE A 52 8.251 3.024 0.189 1.00 0.00 C ATOM 759 CD1 ILE A 52 7.413 0.001 0.101 1.00 0.00 C ATOM 0 H ILE A 52 11.053 0.191 -0.058 1.00 0.00 H new ATOM 0 HA ILE A 52 10.443 2.531 -1.395 1.00 0.00 H new ATOM 0 HB ILE A 52 9.311 1.503 1.243 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.267 1.026 -1.562 1.00 0.00 H new ATOM 0 HG13 ILE A 52 9.360 -0.085 -0.762 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.281 2.737 0.595 1.00 0.00 H new ATOM 0 HG22 ILE A 52 8.675 3.825 0.795 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.127 3.371 -0.837 1.00 0.00 H new ATOM 0 HD11 ILE A 52 7.039 -0.814 -0.519 1.00 0.00 H new ATOM 0 HD12 ILE A 52 7.732 -0.394 1.066 1.00 0.00 H new ATOM 0 HD13 ILE A 52 6.621 0.734 0.253 1.00 0.00 H new ATOM 771 N THR A 53 11.478 3.063 1.718 1.00 0.00 N ATOM 772 CA THR A 53 12.040 4.067 2.610 1.00 0.00 C ATOM 773 C THR A 53 13.296 4.692 2.012 1.00 0.00 C ATOM 774 O THR A 53 13.674 5.808 2.368 1.00 0.00 O ATOM 775 CB THR A 53 12.384 3.466 3.986 1.00 0.00 C ATOM 776 OG1 THR A 53 13.347 2.418 3.836 1.00 0.00 O ATOM 777 CG2 THR A 53 11.136 2.924 4.666 1.00 0.00 C ATOM 0 H THR A 53 11.370 2.140 2.138 1.00 0.00 H new ATOM 0 HA THR A 53 11.280 4.838 2.738 1.00 0.00 H new ATOM 0 HB THR A 53 12.803 4.256 4.609 1.00 0.00 H new ATOM 0 HG1 THR A 53 13.473 2.223 2.884 1.00 0.00 H new ATOM 0 HG21 THR A 53 11.403 2.505 5.636 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.418 3.732 4.805 1.00 0.00 H new ATOM 0 HG23 THR A 53 10.692 2.147 4.045 1.00 0.00 H new ATOM 785 N GLN A 54 13.937 3.965 1.103 1.00 0.00 N ATOM 786 CA GLN A 54 15.151 4.449 0.457 1.00 0.00 C ATOM 787 C GLN A 54 14.824 5.502 -0.598 1.00 0.00 C ATOM 788 O GLN A 54 15.579 6.453 -0.793 1.00 0.00 O ATOM 789 CB GLN A 54 15.912 3.288 -0.184 1.00 0.00 C ATOM 790 CG GLN A 54 17.299 3.666 -0.678 1.00 0.00 C ATOM 791 CD GLN A 54 18.250 4.002 0.452 1.00 0.00 C ATOM 792 OE1 GLN A 54 18.365 5.158 0.860 1.00 0.00 O ATOM 793 NE2 GLN A 54 18.940 2.990 0.966 1.00 0.00 N ATOM 0 H GLN A 54 13.636 3.039 0.797 1.00 0.00 H new ATOM 0 HA GLN A 54 15.779 4.908 1.220 1.00 0.00 H new ATOM 0 HB2 GLN A 54 16.002 2.479 0.541 1.00 0.00 H new ATOM 0 HB3 GLN A 54 15.330 2.902 -1.021 1.00 0.00 H new ATOM 0 HG2 GLN A 54 17.710 2.841 -1.260 1.00 0.00 H new ATOM 0 HG3 GLN A 54 17.221 4.522 -1.348 1.00 0.00 H new ATOM 0 HE21 GLN A 54 18.814 2.047 0.597 1.00 0.00 H new ATOM 0 HE22 GLN A 54 19.596 3.156 1.729 1.00 0.00 H new ATOM 802 N GLN A 55 13.695 5.321 -1.275 1.00 0.00 N ATOM 803 CA GLN A 55 13.269 6.255 -2.311 1.00 0.00 C ATOM 804 C GLN A 55 12.967 7.627 -1.717 1.00 0.00 C ATOM 805 O GLN A 55 13.130 8.651 -2.379 1.00 0.00 O ATOM 806 CB GLN A 55 12.036 5.716 -3.037 1.00 0.00 C ATOM 807 CG GLN A 55 12.319 4.496 -3.898 1.00 0.00 C ATOM 808 CD GLN A 55 13.686 4.550 -4.552 1.00 0.00 C ATOM 809 OE1 GLN A 55 13.837 5.061 -5.663 1.00 0.00 O ATOM 810 NE2 GLN A 55 14.692 4.022 -3.866 1.00 0.00 N ATOM 0 H GLN A 55 13.059 4.537 -1.125 1.00 0.00 H new ATOM 0 HA GLN A 55 14.084 6.362 -3.026 1.00 0.00 H new ATOM 0 HB2 GLN A 55 11.274 5.461 -2.300 1.00 0.00 H new ATOM 0 HB3 GLN A 55 11.621 6.505 -3.665 1.00 0.00 H new ATOM 0 HG2 GLN A 55 12.249 3.598 -3.284 1.00 0.00 H new ATOM 0 HG3 GLN A 55 11.554 4.415 -4.670 1.00 0.00 H new ATOM 0 HE21 GLN A 55 14.523 3.609 -2.949 1.00 0.00 H new ATOM 0 HE22 GLN A 55 15.635 4.029 -4.256 1.00 0.00 H new ATOM 819 N MET A 56 12.524 7.638 -0.464 1.00 0.00 N ATOM 820 CA MET A 56 12.199 8.884 0.221 1.00 0.00 C ATOM 821 C MET A 56 11.982 8.646 1.711 1.00 0.00 C ATOM 822 O MET A 56 11.059 7.942 2.124 1.00 0.00 O ATOM 823 CB MET A 56 10.948 9.517 -0.395 1.00 0.00 C ATOM 824 CG MET A 56 9.657 8.816 -0.003 1.00 0.00 C ATOM 825 SD MET A 56 9.754 7.026 -0.192 1.00 0.00 S ATOM 826 CE MET A 56 9.023 6.817 -1.814 1.00 0.00 C ATOM 0 H MET A 56 12.382 6.798 0.098 1.00 0.00 H new ATOM 0 HA MET A 56 13.040 9.566 0.100 1.00 0.00 H new ATOM 0 HB2 MET A 56 10.892 10.562 -0.090 1.00 0.00 H new ATOM 0 HB3 MET A 56 11.042 9.507 -1.481 1.00 0.00 H new ATOM 0 HG2 MET A 56 9.418 9.056 1.033 1.00 0.00 H new ATOM 0 HG3 MET A 56 8.840 9.198 -0.615 1.00 0.00 H new ATOM 0 HE1 MET A 56 8.979 5.756 -2.059 1.00 0.00 H new ATOM 0 HE2 MET A 56 8.015 7.232 -1.815 1.00 0.00 H new ATOM 0 HE3 MET A 56 9.630 7.336 -2.556 1.00 0.00 H new ATOM 836 N PRO A 57 12.849 9.245 2.540 1.00 0.00 N ATOM 837 CA PRO A 57 12.773 9.112 3.998 1.00 0.00 C ATOM 838 C PRO A 57 11.565 9.835 4.583 1.00 0.00 C ATOM 839 O PRO A 57 10.888 9.318 5.471 1.00 0.00 O ATOM 840 CB PRO A 57 14.072 9.761 4.481 1.00 0.00 C ATOM 841 CG PRO A 57 14.440 10.721 3.403 1.00 0.00 C ATOM 842 CD PRO A 57 13.973 10.097 2.117 1.00 0.00 C ATOM 0 HA PRO A 57 12.659 8.073 4.308 1.00 0.00 H new ATOM 0 HB2 PRO A 57 13.929 10.271 5.434 1.00 0.00 H new ATOM 0 HB3 PRO A 57 14.854 9.017 4.632 1.00 0.00 H new ATOM 0 HG2 PRO A 57 13.964 11.689 3.563 1.00 0.00 H new ATOM 0 HG3 PRO A 57 15.516 10.894 3.385 1.00 0.00 H new ATOM 0 HD2 PRO A 57 13.657 10.851 1.396 1.00 0.00 H new ATOM 0 HD3 PRO A 57 14.763 9.514 1.643 1.00 0.00 H new ATOM 850 N LYS A 58 11.299 11.036 4.079 1.00 0.00 N ATOM 851 CA LYS A 58 10.171 11.831 4.550 1.00 0.00 C ATOM 852 C LYS A 58 8.979 10.940 4.886 1.00 0.00 C ATOM 853 O LYS A 58 8.292 11.155 5.885 1.00 0.00 O ATOM 854 CB LYS A 58 9.769 12.860 3.492 1.00 0.00 C ATOM 855 CG LYS A 58 10.546 14.163 3.584 1.00 0.00 C ATOM 856 CD LYS A 58 9.893 15.134 4.552 1.00 0.00 C ATOM 857 CE LYS A 58 10.167 14.748 5.998 1.00 0.00 C ATOM 858 NZ LYS A 58 9.938 15.888 6.929 1.00 0.00 N ATOM 0 H LYS A 58 11.850 11.480 3.344 1.00 0.00 H new ATOM 0 HA LYS A 58 10.480 12.352 5.456 1.00 0.00 H new ATOM 0 HB2 LYS A 58 9.917 12.428 2.502 1.00 0.00 H new ATOM 0 HB3 LYS A 58 8.705 13.074 3.591 1.00 0.00 H new ATOM 0 HG2 LYS A 58 11.567 13.957 3.907 1.00 0.00 H new ATOM 0 HG3 LYS A 58 10.610 14.620 2.597 1.00 0.00 H new ATOM 0 HD2 LYS A 58 10.266 16.141 4.366 1.00 0.00 H new ATOM 0 HD3 LYS A 58 8.817 15.155 4.377 1.00 0.00 H new ATOM 0 HE2 LYS A 58 9.524 13.914 6.280 1.00 0.00 H new ATOM 0 HE3 LYS A 58 11.196 14.403 6.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 10.135 15.585 7.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 10.570 16.675 6.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.949 16.201 6.857 1.00 0.00 H new ATOM 872 N VAL A 59 8.741 9.938 4.046 1.00 0.00 N ATOM 873 CA VAL A 59 7.634 9.012 4.256 1.00 0.00 C ATOM 874 C VAL A 59 7.994 7.950 5.289 1.00 0.00 C ATOM 875 O VAL A 59 9.038 7.305 5.194 1.00 0.00 O ATOM 876 CB VAL A 59 7.226 8.317 2.943 1.00 0.00 C ATOM 877 CG1 VAL A 59 5.948 7.517 3.136 1.00 0.00 C ATOM 878 CG2 VAL A 59 7.062 9.340 1.828 1.00 0.00 C ATOM 0 H VAL A 59 9.299 9.747 3.214 1.00 0.00 H new ATOM 0 HA VAL A 59 6.794 9.602 4.623 1.00 0.00 H new ATOM 0 HB VAL A 59 8.018 7.625 2.657 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.676 7.034 2.198 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.106 6.758 3.903 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.144 8.185 3.446 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.774 8.832 0.908 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.289 10.058 2.104 1.00 0.00 H new ATOM 0 HG23 VAL A 59 8.005 9.864 1.673 1.00 0.00 H new ATOM 888 N HIS A 60 7.121 7.774 6.276 1.00 0.00 N ATOM 889 CA HIS A 60 7.346 6.788 7.328 1.00 0.00 C ATOM 890 C HIS A 60 6.331 5.653 7.235 1.00 0.00 C ATOM 891 O HIS A 60 5.125 5.890 7.160 1.00 0.00 O ATOM 892 CB HIS A 60 7.262 7.451 8.703 1.00 0.00 C ATOM 893 CG HIS A 60 8.572 7.991 9.188 1.00 0.00 C ATOM 894 ND1 HIS A 60 9.665 7.192 9.450 1.00 0.00 N ATOM 895 CD2 HIS A 60 8.962 9.259 9.459 1.00 0.00 C ATOM 896 CE1 HIS A 60 10.670 7.945 9.861 1.00 0.00 C ATOM 897 NE2 HIS A 60 10.269 9.203 9.874 1.00 0.00 N ATOM 0 H HIS A 60 6.252 8.300 6.370 1.00 0.00 H new ATOM 0 HA HIS A 60 8.344 6.371 7.194 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.536 8.263 8.662 1.00 0.00 H new ATOM 0 HB3 HIS A 60 6.888 6.725 9.425 1.00 0.00 H new ATOM 0 HD2 HIS A 60 8.357 10.149 9.366 1.00 0.00 H new ATOM 0 HE1 HIS A 60 11.652 7.592 10.139 1.00 0.00 H new ATOM 0 HE2 HIS A 60 10.838 10.004 10.148 1.00 0.00 H new ATOM 905 N ILE A 61 6.827 4.420 7.238 1.00 0.00 N ATOM 906 CA ILE A 61 5.964 3.249 7.155 1.00 0.00 C ATOM 907 C ILE A 61 5.790 2.595 8.522 1.00 0.00 C ATOM 908 O ILE A 61 6.759 2.402 9.255 1.00 0.00 O ATOM 909 CB ILE A 61 6.522 2.207 6.168 1.00 0.00 C ATOM 910 CG1 ILE A 61 6.803 2.857 4.812 1.00 0.00 C ATOM 911 CG2 ILE A 61 5.548 1.049 6.014 1.00 0.00 C ATOM 912 CD1 ILE A 61 7.622 1.988 3.883 1.00 0.00 C ATOM 0 H ILE A 61 7.823 4.207 7.297 1.00 0.00 H new ATOM 0 HA ILE A 61 4.996 3.597 6.795 1.00 0.00 H new ATOM 0 HB ILE A 61 7.460 1.818 6.565 1.00 0.00 H new ATOM 0 HG12 ILE A 61 5.855 3.097 4.330 1.00 0.00 H new ATOM 0 HG13 ILE A 61 7.327 3.799 4.972 1.00 0.00 H new ATOM 0 HG21 ILE A 61 5.956 0.321 5.313 1.00 0.00 H new ATOM 0 HG22 ILE A 61 5.392 0.573 6.982 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.596 1.422 5.636 1.00 0.00 H new ATOM 0 HD11 ILE A 61 7.782 2.513 2.941 1.00 0.00 H new ATOM 0 HD12 ILE A 61 8.585 1.768 4.345 1.00 0.00 H new ATOM 0 HD13 ILE A 61 7.090 1.056 3.693 1.00 0.00 H new ATOM 924 N GLU A 62 4.547 2.257 8.856 1.00 0.00 N ATOM 925 CA GLU A 62 4.248 1.624 10.135 1.00 0.00 C ATOM 926 C GLU A 62 3.335 0.416 9.943 1.00 0.00 C ATOM 927 O GLU A 62 2.466 0.413 9.070 1.00 0.00 O ATOM 928 CB GLU A 62 3.590 2.627 11.084 1.00 0.00 C ATOM 929 CG GLU A 62 3.176 2.025 12.416 1.00 0.00 C ATOM 930 CD GLU A 62 2.845 3.079 13.455 1.00 0.00 C ATOM 931 OE1 GLU A 62 3.636 4.034 13.604 1.00 0.00 O ATOM 932 OE2 GLU A 62 1.796 2.948 14.120 1.00 0.00 O ATOM 0 H GLU A 62 3.734 2.411 8.260 1.00 0.00 H new ATOM 0 HA GLU A 62 5.187 1.284 10.571 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.282 3.449 11.266 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.711 3.051 10.598 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.308 1.383 12.266 1.00 0.00 H new ATOM 0 HG3 GLU A 62 3.980 1.392 12.790 1.00 0.00 H new ATOM 939 N PHE A 63 3.539 -0.609 10.763 1.00 0.00 N ATOM 940 CA PHE A 63 2.737 -1.824 10.683 1.00 0.00 C ATOM 941 C PHE A 63 1.976 -2.060 11.985 1.00 0.00 C ATOM 942 O PHE A 63 2.534 -1.932 13.077 1.00 0.00 O ATOM 943 CB PHE A 63 3.627 -3.029 10.374 1.00 0.00 C ATOM 944 CG PHE A 63 3.791 -3.291 8.905 1.00 0.00 C ATOM 945 CD1 PHE A 63 2.705 -3.660 8.127 1.00 0.00 C ATOM 946 CD2 PHE A 63 5.033 -3.169 8.300 1.00 0.00 C ATOM 947 CE1 PHE A 63 2.854 -3.903 6.775 1.00 0.00 C ATOM 948 CE2 PHE A 63 5.188 -3.410 6.948 1.00 0.00 C ATOM 949 CZ PHE A 63 4.097 -3.775 6.184 1.00 0.00 C ATOM 0 H PHE A 63 4.253 -0.623 11.491 1.00 0.00 H new ATOM 0 HA PHE A 63 2.014 -1.699 9.877 1.00 0.00 H new ATOM 0 HB2 PHE A 63 4.609 -2.869 10.818 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.204 -3.915 10.848 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.731 -3.759 8.583 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.889 -2.882 8.892 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.000 -4.193 6.181 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.161 -3.313 6.490 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.215 -3.960 5.127 1.00 0.00 H new ATOM 959 N THR A 64 0.698 -2.405 11.864 1.00 0.00 N ATOM 960 CA THR A 64 -0.141 -2.657 13.029 1.00 0.00 C ATOM 961 C THR A 64 -0.428 -4.145 13.187 1.00 0.00 C ATOM 962 O THR A 64 -0.034 -4.955 12.349 1.00 0.00 O ATOM 963 CB THR A 64 -1.475 -1.895 12.935 1.00 0.00 C ATOM 964 OG1 THR A 64 -2.061 -2.089 11.643 1.00 0.00 O ATOM 965 CG2 THR A 64 -1.268 -0.408 13.186 1.00 0.00 C ATOM 0 H THR A 64 0.221 -2.516 10.969 1.00 0.00 H new ATOM 0 HA THR A 64 0.411 -2.302 13.899 1.00 0.00 H new ATOM 0 HB THR A 64 -2.146 -2.287 13.700 1.00 0.00 H new ATOM 0 HG1 THR A 64 -1.568 -1.564 10.978 1.00 0.00 H new ATOM 0 HG21 THR A 64 -2.225 0.110 13.114 1.00 0.00 H new ATOM 0 HG22 THR A 64 -0.850 -0.262 14.182 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.581 -0.006 12.442 1.00 0.00 H new ATOM 973 N GLU A 65 -1.118 -4.498 14.267 1.00 0.00 N ATOM 974 CA GLU A 65 -1.457 -5.891 14.535 1.00 0.00 C ATOM 975 C GLU A 65 -2.964 -6.111 14.440 1.00 0.00 C ATOM 976 O GLU A 65 -3.427 -7.038 13.776 1.00 0.00 O ATOM 977 CB GLU A 65 -0.956 -6.305 15.919 1.00 0.00 C ATOM 978 CG GLU A 65 -1.596 -5.525 17.056 1.00 0.00 C ATOM 979 CD GLU A 65 -2.933 -6.102 17.480 1.00 0.00 C ATOM 980 OE1 GLU A 65 -3.105 -7.335 17.384 1.00 0.00 O ATOM 981 OE2 GLU A 65 -3.807 -5.320 17.909 1.00 0.00 O ATOM 0 H GLU A 65 -1.453 -3.839 14.970 1.00 0.00 H new ATOM 0 HA GLU A 65 -0.968 -6.509 13.781 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.151 -7.368 16.064 1.00 0.00 H new ATOM 0 HB3 GLU A 65 0.125 -6.170 15.960 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.920 -5.517 17.911 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.733 -4.488 16.748 1.00 0.00 H new ATOM 988 N GLY A 66 -3.726 -5.251 15.109 1.00 0.00 N ATOM 989 CA GLY A 66 -5.172 -5.368 15.089 1.00 0.00 C ATOM 990 C GLY A 66 -5.810 -4.482 14.038 1.00 0.00 C ATOM 991 O GLY A 66 -6.826 -4.845 13.444 1.00 0.00 O ATOM 0 H GLY A 66 -3.367 -4.475 15.665 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -5.447 -6.406 14.901 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -5.568 -5.106 16.070 1.00 0.00 H new ATOM 995 N GLU A 67 -5.215 -3.316 13.807 1.00 0.00 N ATOM 996 CA GLU A 67 -5.734 -2.375 12.822 1.00 0.00 C ATOM 997 C GLU A 67 -5.655 -2.961 11.416 1.00 0.00 C ATOM 998 O GLU A 67 -6.398 -2.558 10.520 1.00 0.00 O ATOM 999 CB GLU A 67 -4.958 -1.058 12.883 1.00 0.00 C ATOM 1000 CG GLU A 67 -5.085 -0.337 14.214 1.00 0.00 C ATOM 1001 CD GLU A 67 -4.391 -1.072 15.345 1.00 0.00 C ATOM 1002 OE1 GLU A 67 -3.146 -1.174 15.310 1.00 0.00 O ATOM 1003 OE2 GLU A 67 -5.091 -1.547 16.263 1.00 0.00 O ATOM 0 H GLU A 67 -4.373 -3.001 14.289 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.781 -2.182 13.058 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -3.905 -1.258 12.687 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -5.311 -0.401 12.088 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -4.662 0.664 14.123 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -6.140 -0.216 14.458 1.00 0.00 H new ATOM 1010 N ASP A 68 -4.746 -3.912 11.228 1.00 0.00 N ATOM 1011 CA ASP A 68 -4.568 -4.554 9.931 1.00 0.00 C ATOM 1012 C ASP A 68 -4.478 -3.516 8.818 1.00 0.00 C ATOM 1013 O ASP A 68 -5.207 -3.583 7.829 1.00 0.00 O ATOM 1014 CB ASP A 68 -5.724 -5.518 9.652 1.00 0.00 C ATOM 1015 CG ASP A 68 -5.696 -6.733 10.559 1.00 0.00 C ATOM 1016 OD1 ASP A 68 -4.588 -7.157 10.948 1.00 0.00 O ATOM 1017 OD2 ASP A 68 -6.783 -7.259 10.880 1.00 0.00 O ATOM 0 H ASP A 68 -4.121 -4.255 11.958 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.634 -5.115 9.957 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.670 -4.993 9.782 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.680 -5.843 8.613 1.00 0.00 H new ATOM 1022 N LYS A 69 -3.576 -2.552 8.987 1.00 0.00 N ATOM 1023 CA LYS A 69 -3.388 -1.499 7.997 1.00 0.00 C ATOM 1024 C LYS A 69 -1.990 -0.899 8.101 1.00 0.00 C ATOM 1025 O LYS A 69 -1.335 -1.004 9.138 1.00 0.00 O ATOM 1026 CB LYS A 69 -4.440 -0.402 8.184 1.00 0.00 C ATOM 1027 CG LYS A 69 -4.191 0.481 9.395 1.00 0.00 C ATOM 1028 CD LYS A 69 -4.829 1.849 9.228 1.00 0.00 C ATOM 1029 CE LYS A 69 -4.984 2.559 10.563 1.00 0.00 C ATOM 1030 NZ LYS A 69 -3.701 3.158 11.026 1.00 0.00 N ATOM 0 H LYS A 69 -2.965 -2.480 9.800 1.00 0.00 H new ATOM 0 HA LYS A 69 -3.503 -1.940 7.007 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -4.466 0.221 7.290 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -5.422 -0.865 8.278 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -4.591 -0.002 10.287 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -3.118 0.595 9.549 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -4.219 2.457 8.560 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -5.806 1.741 8.757 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -5.738 3.341 10.473 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -5.345 1.852 11.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -3.444 2.756 11.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -2.951 2.948 10.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -3.811 4.188 11.115 1.00 0.00 H new ATOM 1044 N ILE A 70 -1.540 -0.270 7.021 1.00 0.00 N ATOM 1045 CA ILE A 70 -0.220 0.349 6.993 1.00 0.00 C ATOM 1046 C ILE A 70 -0.325 1.870 7.029 1.00 0.00 C ATOM 1047 O ILE A 70 -0.742 2.499 6.057 1.00 0.00 O ATOM 1048 CB ILE A 70 0.571 -0.069 5.739 1.00 0.00 C ATOM 1049 CG1 ILE A 70 0.817 -1.580 5.746 1.00 0.00 C ATOM 1050 CG2 ILE A 70 1.889 0.686 5.669 1.00 0.00 C ATOM 1051 CD1 ILE A 70 1.408 -2.101 4.454 1.00 0.00 C ATOM 0 H ILE A 70 -2.069 -0.175 6.154 1.00 0.00 H new ATOM 0 HA ILE A 70 0.310 0.002 7.880 1.00 0.00 H new ATOM 0 HB ILE A 70 -0.017 0.181 4.856 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.488 -1.827 6.569 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -0.126 -2.093 5.938 1.00 0.00 H new ATOM 0 HG21 ILE A 70 2.437 0.380 4.778 1.00 0.00 H new ATOM 0 HG22 ILE A 70 1.693 1.757 5.624 1.00 0.00 H new ATOM 0 HG23 ILE A 70 2.484 0.463 6.555 1.00 0.00 H new ATOM 0 HD11 ILE A 70 1.556 -3.178 4.530 1.00 0.00 H new ATOM 0 HD12 ILE A 70 0.728 -1.885 3.630 1.00 0.00 H new ATOM 0 HD13 ILE A 70 2.366 -1.615 4.270 1.00 0.00 H new ATOM 1063 N THR A 71 0.059 2.458 8.159 1.00 0.00 N ATOM 1064 CA THR A 71 0.009 3.905 8.323 1.00 0.00 C ATOM 1065 C THR A 71 1.217 4.573 7.676 1.00 0.00 C ATOM 1066 O THR A 71 2.336 4.066 7.755 1.00 0.00 O ATOM 1067 CB THR A 71 -0.047 4.300 9.810 1.00 0.00 C ATOM 1068 OG1 THR A 71 -1.029 3.510 10.490 1.00 0.00 O ATOM 1069 CG2 THR A 71 -0.380 5.776 9.965 1.00 0.00 C ATOM 0 H THR A 71 0.408 1.953 8.974 1.00 0.00 H new ATOM 0 HA THR A 71 -0.900 4.248 7.830 1.00 0.00 H new ATOM 0 HB THR A 71 0.934 4.117 10.249 1.00 0.00 H new ATOM 0 HG1 THR A 71 -1.057 3.766 11.436 1.00 0.00 H new ATOM 0 HG21 THR A 71 -0.414 6.032 11.024 1.00 0.00 H new ATOM 0 HG22 THR A 71 0.385 6.375 9.471 1.00 0.00 H new ATOM 0 HG23 THR A 71 -1.350 5.980 9.511 1.00 0.00 H new ATOM 1077 N LEU A 72 0.985 5.715 7.038 1.00 0.00 N ATOM 1078 CA LEU A 72 2.055 6.454 6.378 1.00 0.00 C ATOM 1079 C LEU A 72 2.104 7.897 6.870 1.00 0.00 C ATOM 1080 O LEU A 72 1.070 8.552 7.004 1.00 0.00 O ATOM 1081 CB LEU A 72 1.861 6.427 4.861 1.00 0.00 C ATOM 1082 CG LEU A 72 2.174 5.100 4.168 1.00 0.00 C ATOM 1083 CD1 LEU A 72 3.611 4.682 4.440 1.00 0.00 C ATOM 1084 CD2 LEU A 72 1.206 4.018 4.626 1.00 0.00 C ATOM 0 H LEU A 72 0.065 6.149 6.964 1.00 0.00 H new ATOM 0 HA LEU A 72 3.001 5.973 6.625 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.827 6.693 4.642 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.489 7.201 4.421 1.00 0.00 H new ATOM 0 HG LEU A 72 2.054 5.236 3.093 1.00 0.00 H new ATOM 0 HD11 LEU A 72 3.816 3.736 3.939 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.290 5.447 4.063 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.759 4.564 5.513 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.443 3.081 4.123 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.294 3.884 5.704 1.00 0.00 H new ATOM 0 HD23 LEU A 72 0.186 4.314 4.379 1.00 0.00 H new ATOM 1096 N GLU A 73 3.311 8.387 7.135 1.00 0.00 N ATOM 1097 CA GLU A 73 3.493 9.753 7.611 1.00 0.00 C ATOM 1098 C GLU A 73 4.492 10.505 6.736 1.00 0.00 C ATOM 1099 O GLU A 73 5.573 10.002 6.436 1.00 0.00 O ATOM 1100 CB GLU A 73 3.971 9.752 9.064 1.00 0.00 C ATOM 1101 CG GLU A 73 4.864 10.931 9.412 1.00 0.00 C ATOM 1102 CD GLU A 73 5.342 10.896 10.851 1.00 0.00 C ATOM 1103 OE1 GLU A 73 4.490 10.981 11.760 1.00 0.00 O ATOM 1104 OE2 GLU A 73 6.566 10.784 11.067 1.00 0.00 O ATOM 0 H GLU A 73 4.177 7.859 7.028 1.00 0.00 H new ATOM 0 HA GLU A 73 2.530 10.261 7.554 1.00 0.00 H new ATOM 0 HB2 GLU A 73 3.103 9.758 9.723 1.00 0.00 H new ATOM 0 HB3 GLU A 73 4.513 8.827 9.259 1.00 0.00 H new ATOM 0 HG2 GLU A 73 5.727 10.937 8.746 1.00 0.00 H new ATOM 0 HG3 GLU A 73 4.319 11.859 9.236 1.00 0.00 H new ATOM 1111 N GLY A 74 4.119 11.715 6.328 1.00 0.00 N ATOM 1112 CA GLY A 74 4.992 12.517 5.491 1.00 0.00 C ATOM 1113 C GLY A 74 4.225 13.486 4.613 1.00 0.00 C ATOM 1114 O GLY A 74 3.014 13.656 4.752 1.00 0.00 O ATOM 0 H GLY A 74 3.228 12.153 6.562 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.684 13.074 6.122 1.00 0.00 H new ATOM 0 HA3 GLY A 74 5.592 11.859 4.862 1.00 0.00 H new ATOM 1118 N PRO A 75 4.937 14.141 3.685 1.00 0.00 N ATOM 1119 CA PRO A 75 4.335 15.110 2.764 1.00 0.00 C ATOM 1120 C PRO A 75 3.426 14.445 1.736 1.00 0.00 C ATOM 1121 O PRO A 75 3.859 13.579 0.975 1.00 0.00 O ATOM 1122 CB PRO A 75 5.547 15.744 2.075 1.00 0.00 C ATOM 1123 CG PRO A 75 6.618 14.712 2.166 1.00 0.00 C ATOM 1124 CD PRO A 75 6.384 13.987 3.464 1.00 0.00 C ATOM 0 HA PRO A 75 3.699 15.827 3.284 1.00 0.00 H new ATOM 0 HB2 PRO A 75 5.326 15.995 1.037 1.00 0.00 H new ATOM 0 HB3 PRO A 75 5.845 16.668 2.570 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.571 14.025 1.321 1.00 0.00 H new ATOM 0 HG3 PRO A 75 7.606 15.172 2.148 1.00 0.00 H new ATOM 0 HD2 PRO A 75 6.670 12.938 3.395 1.00 0.00 H new ATOM 0 HD3 PRO A 75 6.963 14.423 4.278 1.00 0.00 H new ATOM 1132 N THR A 76 2.161 14.856 1.718 1.00 0.00 N ATOM 1133 CA THR A 76 1.190 14.300 0.785 1.00 0.00 C ATOM 1134 C THR A 76 1.810 14.086 -0.591 1.00 0.00 C ATOM 1135 O THR A 76 1.360 13.236 -1.358 1.00 0.00 O ATOM 1136 CB THR A 76 -0.041 15.215 0.644 1.00 0.00 C ATOM 1137 OG1 THR A 76 -0.991 14.624 -0.249 1.00 0.00 O ATOM 1138 CG2 THR A 76 0.361 16.588 0.128 1.00 0.00 C ATOM 0 H THR A 76 1.786 15.572 2.340 1.00 0.00 H new ATOM 0 HA THR A 76 0.875 13.339 1.192 1.00 0.00 H new ATOM 0 HB THR A 76 -0.493 15.333 1.629 1.00 0.00 H new ATOM 0 HG1 THR A 76 -1.771 15.211 -0.332 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.525 17.216 0.037 1.00 0.00 H new ATOM 0 HG22 THR A 76 1.062 17.048 0.825 1.00 0.00 H new ATOM 0 HG23 THR A 76 0.835 16.485 -0.848 1.00 0.00 H new ATOM 1146 N GLU A 77 2.846 14.862 -0.896 1.00 0.00 N ATOM 1147 CA GLU A 77 3.527 14.756 -2.180 1.00 0.00 C ATOM 1148 C GLU A 77 4.190 13.389 -2.334 1.00 0.00 C ATOM 1149 O GLU A 77 3.991 12.701 -3.334 1.00 0.00 O ATOM 1150 CB GLU A 77 4.576 15.862 -2.320 1.00 0.00 C ATOM 1151 CG GLU A 77 5.355 15.801 -3.623 1.00 0.00 C ATOM 1152 CD GLU A 77 4.478 16.031 -4.838 1.00 0.00 C ATOM 1153 OE1 GLU A 77 3.794 15.078 -5.266 1.00 0.00 O ATOM 1154 OE2 GLU A 77 4.476 17.165 -5.362 1.00 0.00 O ATOM 0 H GLU A 77 3.231 15.570 -0.271 1.00 0.00 H new ATOM 0 HA GLU A 77 2.782 14.870 -2.967 1.00 0.00 H new ATOM 0 HB2 GLU A 77 4.082 16.831 -2.247 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.274 15.796 -1.486 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.147 16.550 -3.604 1.00 0.00 H new ATOM 0 HG3 GLU A 77 5.839 14.828 -3.708 1.00 0.00 H new ATOM 1161 N ASP A 78 4.978 13.006 -1.336 1.00 0.00 N ATOM 1162 CA ASP A 78 5.670 11.723 -1.358 1.00 0.00 C ATOM 1163 C ASP A 78 4.768 10.609 -0.835 1.00 0.00 C ATOM 1164 O ASP A 78 4.779 9.492 -1.353 1.00 0.00 O ATOM 1165 CB ASP A 78 6.948 11.794 -0.522 1.00 0.00 C ATOM 1166 CG ASP A 78 8.025 12.634 -1.182 1.00 0.00 C ATOM 1167 OD1 ASP A 78 7.966 13.875 -1.057 1.00 0.00 O ATOM 1168 OD2 ASP A 78 8.924 12.051 -1.822 1.00 0.00 O ATOM 0 H ASP A 78 5.154 13.566 -0.502 1.00 0.00 H new ATOM 0 HA ASP A 78 5.933 11.499 -2.392 1.00 0.00 H new ATOM 0 HB2 ASP A 78 6.715 12.211 0.458 1.00 0.00 H new ATOM 0 HB3 ASP A 78 7.328 10.786 -0.357 1.00 0.00 H new ATOM 1173 N VAL A 79 3.986 10.921 0.194 1.00 0.00 N ATOM 1174 CA VAL A 79 3.078 9.948 0.787 1.00 0.00 C ATOM 1175 C VAL A 79 2.250 9.245 -0.283 1.00 0.00 C ATOM 1176 O VAL A 79 2.059 8.029 -0.236 1.00 0.00 O ATOM 1177 CB VAL A 79 2.127 10.612 1.800 1.00 0.00 C ATOM 1178 CG1 VAL A 79 1.215 9.575 2.437 1.00 0.00 C ATOM 1179 CG2 VAL A 79 2.919 11.360 2.862 1.00 0.00 C ATOM 0 H VAL A 79 3.964 11.841 0.634 1.00 0.00 H new ATOM 0 HA VAL A 79 3.696 9.215 1.305 1.00 0.00 H new ATOM 0 HB VAL A 79 1.504 11.331 1.269 1.00 0.00 H new ATOM 0 HG11 VAL A 79 0.551 10.064 3.150 1.00 0.00 H new ATOM 0 HG12 VAL A 79 0.622 9.088 1.663 1.00 0.00 H new ATOM 0 HG13 VAL A 79 1.818 8.829 2.955 1.00 0.00 H new ATOM 0 HG21 VAL A 79 2.231 11.823 3.570 1.00 0.00 H new ATOM 0 HG22 VAL A 79 3.568 10.662 3.391 1.00 0.00 H new ATOM 0 HG23 VAL A 79 3.526 12.131 2.388 1.00 0.00 H new ATOM 1189 N SER A 80 1.763 10.017 -1.249 1.00 0.00 N ATOM 1190 CA SER A 80 0.954 9.468 -2.331 1.00 0.00 C ATOM 1191 C SER A 80 1.764 8.486 -3.172 1.00 0.00 C ATOM 1192 O SER A 80 1.240 7.479 -3.647 1.00 0.00 O ATOM 1193 CB SER A 80 0.418 10.595 -3.217 1.00 0.00 C ATOM 1194 OG SER A 80 1.392 11.011 -4.158 1.00 0.00 O ATOM 0 H SER A 80 1.914 11.024 -1.305 1.00 0.00 H new ATOM 0 HA SER A 80 0.114 8.932 -1.888 1.00 0.00 H new ATOM 0 HB2 SER A 80 -0.476 10.256 -3.740 1.00 0.00 H new ATOM 0 HB3 SER A 80 0.123 11.441 -2.596 1.00 0.00 H new ATOM 0 HG SER A 80 2.089 11.526 -3.701 1.00 0.00 H new ATOM 1200 N VAL A 81 3.046 8.788 -3.351 1.00 0.00 N ATOM 1201 CA VAL A 81 3.930 7.933 -4.134 1.00 0.00 C ATOM 1202 C VAL A 81 4.247 6.641 -3.388 1.00 0.00 C ATOM 1203 O VAL A 81 4.254 5.560 -3.974 1.00 0.00 O ATOM 1204 CB VAL A 81 5.249 8.651 -4.476 1.00 0.00 C ATOM 1205 CG1 VAL A 81 6.179 7.725 -5.243 1.00 0.00 C ATOM 1206 CG2 VAL A 81 4.973 9.920 -5.269 1.00 0.00 C ATOM 0 H VAL A 81 3.495 9.618 -2.964 1.00 0.00 H new ATOM 0 HA VAL A 81 3.403 7.697 -5.059 1.00 0.00 H new ATOM 0 HB VAL A 81 5.742 8.931 -3.545 1.00 0.00 H new ATOM 0 HG11 VAL A 81 7.105 8.250 -5.475 1.00 0.00 H new ATOM 0 HG12 VAL A 81 6.402 6.848 -4.635 1.00 0.00 H new ATOM 0 HG13 VAL A 81 5.698 7.411 -6.169 1.00 0.00 H new ATOM 0 HG21 VAL A 81 5.915 10.415 -5.503 1.00 0.00 H new ATOM 0 HG22 VAL A 81 4.458 9.665 -6.195 1.00 0.00 H new ATOM 0 HG23 VAL A 81 4.348 10.590 -4.678 1.00 0.00 H new ATOM 1216 N ALA A 82 4.508 6.763 -2.090 1.00 0.00 N ATOM 1217 CA ALA A 82 4.823 5.605 -1.263 1.00 0.00 C ATOM 1218 C ALA A 82 3.604 4.705 -1.090 1.00 0.00 C ATOM 1219 O ALA A 82 3.635 3.529 -1.448 1.00 0.00 O ATOM 1220 CB ALA A 82 5.348 6.053 0.093 1.00 0.00 C ATOM 0 H ALA A 82 4.507 7.652 -1.589 1.00 0.00 H new ATOM 0 HA ALA A 82 5.598 5.028 -1.768 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.579 5.178 0.701 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.251 6.648 -0.045 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.590 6.654 0.596 1.00 0.00 H new ATOM 1226 N GLN A 83 2.534 5.267 -0.539 1.00 0.00 N ATOM 1227 CA GLN A 83 1.304 4.514 -0.317 1.00 0.00 C ATOM 1228 C GLN A 83 0.889 3.767 -1.580 1.00 0.00 C ATOM 1229 O GLN A 83 0.350 2.663 -1.509 1.00 0.00 O ATOM 1230 CB GLN A 83 0.180 5.452 0.128 1.00 0.00 C ATOM 1231 CG GLN A 83 -0.490 6.186 -1.022 1.00 0.00 C ATOM 1232 CD GLN A 83 -1.749 6.915 -0.594 1.00 0.00 C ATOM 1233 OE1 GLN A 83 -1.685 7.971 0.036 1.00 0.00 O ATOM 1234 NE2 GLN A 83 -2.903 6.353 -0.934 1.00 0.00 N ATOM 0 H GLN A 83 2.493 6.241 -0.238 1.00 0.00 H new ATOM 0 HA GLN A 83 1.491 3.784 0.471 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -0.572 4.875 0.667 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.584 6.183 0.829 1.00 0.00 H new ATOM 0 HG2 GLN A 83 0.212 6.902 -1.450 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.737 5.473 -1.809 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -2.909 5.477 -1.456 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -3.783 6.797 -0.673 1.00 0.00 H new ATOM 1243 N GLU A 84 1.144 4.376 -2.733 1.00 0.00 N ATOM 1244 CA GLU A 84 0.795 3.768 -4.011 1.00 0.00 C ATOM 1245 C GLU A 84 1.685 2.563 -4.302 1.00 0.00 C ATOM 1246 O GLU A 84 1.195 1.479 -4.622 1.00 0.00 O ATOM 1247 CB GLU A 84 0.921 4.792 -5.141 1.00 0.00 C ATOM 1248 CG GLU A 84 0.479 4.263 -6.496 1.00 0.00 C ATOM 1249 CD GLU A 84 0.459 5.339 -7.563 1.00 0.00 C ATOM 1250 OE1 GLU A 84 1.501 5.543 -8.220 1.00 0.00 O ATOM 1251 OE2 GLU A 84 -0.600 5.977 -7.742 1.00 0.00 O ATOM 0 H GLU A 84 1.591 5.290 -2.808 1.00 0.00 H new ATOM 0 HA GLU A 84 -0.239 3.429 -3.951 1.00 0.00 H new ATOM 0 HB2 GLU A 84 0.326 5.670 -4.892 1.00 0.00 H new ATOM 0 HB3 GLU A 84 1.959 5.119 -5.209 1.00 0.00 H new ATOM 0 HG2 GLU A 84 1.150 3.462 -6.806 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -0.516 3.828 -6.405 1.00 0.00 H new ATOM 1258 N GLN A 85 2.994 2.759 -4.187 1.00 0.00 N ATOM 1259 CA GLN A 85 3.952 1.689 -4.437 1.00 0.00 C ATOM 1260 C GLN A 85 3.611 0.450 -3.617 1.00 0.00 C ATOM 1261 O GLN A 85 3.721 -0.676 -4.102 1.00 0.00 O ATOM 1262 CB GLN A 85 5.370 2.158 -4.108 1.00 0.00 C ATOM 1263 CG GLN A 85 6.018 2.967 -5.221 1.00 0.00 C ATOM 1264 CD GLN A 85 7.477 3.270 -4.949 1.00 0.00 C ATOM 1265 OE1 GLN A 85 8.362 2.841 -5.691 1.00 0.00 O ATOM 1266 NE2 GLN A 85 7.738 4.016 -3.882 1.00 0.00 N ATOM 0 H GLN A 85 3.416 3.649 -3.922 1.00 0.00 H new ATOM 0 HA GLN A 85 3.899 1.428 -5.494 1.00 0.00 H new ATOM 0 HB2 GLN A 85 5.343 2.761 -3.201 1.00 0.00 H new ATOM 0 HB3 GLN A 85 5.991 1.288 -3.894 1.00 0.00 H new ATOM 0 HG2 GLN A 85 5.934 2.419 -6.159 1.00 0.00 H new ATOM 0 HG3 GLN A 85 5.474 3.903 -5.348 1.00 0.00 H new ATOM 0 HE21 GLN A 85 6.974 4.350 -3.294 1.00 0.00 H new ATOM 0 HE22 GLN A 85 8.702 4.255 -3.650 1.00 0.00 H new ATOM 1275 N ILE A 86 3.196 0.665 -2.373 1.00 0.00 N ATOM 1276 CA ILE A 86 2.838 -0.435 -1.486 1.00 0.00 C ATOM 1277 C ILE A 86 1.552 -1.113 -1.944 1.00 0.00 C ATOM 1278 O ILE A 86 1.462 -2.340 -1.971 1.00 0.00 O ATOM 1279 CB ILE A 86 2.663 0.047 -0.033 1.00 0.00 C ATOM 1280 CG1 ILE A 86 3.952 0.702 0.468 1.00 0.00 C ATOM 1281 CG2 ILE A 86 2.268 -1.114 0.865 1.00 0.00 C ATOM 1282 CD1 ILE A 86 3.770 1.491 1.746 1.00 0.00 C ATOM 0 H ILE A 86 3.099 1.591 -1.957 1.00 0.00 H new ATOM 0 HA ILE A 86 3.658 -1.152 -1.525 1.00 0.00 H new ATOM 0 HB ILE A 86 1.866 0.790 -0.005 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.703 -0.071 0.631 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.339 1.364 -0.307 1.00 0.00 H new ATOM 0 HG21 ILE A 86 2.148 -0.758 1.888 1.00 0.00 H new ATOM 0 HG22 ILE A 86 1.327 -1.540 0.516 1.00 0.00 H new ATOM 0 HG23 ILE A 86 3.045 -1.878 0.835 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.724 1.927 2.043 1.00 0.00 H new ATOM 0 HD12 ILE A 86 3.042 2.286 1.582 1.00 0.00 H new ATOM 0 HD13 ILE A 86 3.413 0.829 2.535 1.00 0.00 H new ATOM 1294 N GLU A 87 0.559 -0.305 -2.303 1.00 0.00 N ATOM 1295 CA GLU A 87 -0.723 -0.829 -2.761 1.00 0.00 C ATOM 1296 C GLU A 87 -0.529 -1.821 -3.904 1.00 0.00 C ATOM 1297 O GLU A 87 -1.297 -2.769 -4.055 1.00 0.00 O ATOM 1298 CB GLU A 87 -1.634 0.314 -3.211 1.00 0.00 C ATOM 1299 CG GLU A 87 -2.359 1.002 -2.068 1.00 0.00 C ATOM 1300 CD GLU A 87 -3.672 1.626 -2.500 1.00 0.00 C ATOM 1301 OE1 GLU A 87 -3.634 2.649 -3.215 1.00 0.00 O ATOM 1302 OE2 GLU A 87 -4.736 1.093 -2.122 1.00 0.00 O ATOM 0 H GLU A 87 0.617 0.713 -2.286 1.00 0.00 H new ATOM 0 HA GLU A 87 -1.192 -1.351 -1.927 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -1.038 1.052 -3.748 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -2.370 -0.075 -3.915 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -2.549 0.278 -1.275 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -1.715 1.774 -1.647 1.00 0.00 H new ATOM 1309 N GLY A 88 0.505 -1.593 -4.708 1.00 0.00 N ATOM 1310 CA GLY A 88 0.783 -2.472 -5.829 1.00 0.00 C ATOM 1311 C GLY A 88 1.270 -3.838 -5.386 1.00 0.00 C ATOM 1312 O GLY A 88 0.805 -4.862 -5.886 1.00 0.00 O ATOM 0 H GLY A 88 1.156 -0.815 -4.603 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.120 -2.588 -6.429 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.535 -2.012 -6.470 1.00 0.00 H new ATOM 1316 N MET A 89 2.211 -3.853 -4.447 1.00 0.00 N ATOM 1317 CA MET A 89 2.761 -5.104 -3.938 1.00 0.00 C ATOM 1318 C MET A 89 1.721 -5.865 -3.123 1.00 0.00 C ATOM 1319 O MET A 89 1.831 -7.076 -2.933 1.00 0.00 O ATOM 1320 CB MET A 89 3.997 -4.829 -3.080 1.00 0.00 C ATOM 1321 CG MET A 89 3.674 -4.220 -1.725 1.00 0.00 C ATOM 1322 SD MET A 89 4.877 -4.663 -0.459 1.00 0.00 S ATOM 1323 CE MET A 89 5.439 -3.042 0.056 1.00 0.00 C ATOM 0 H MET A 89 2.608 -3.014 -4.024 1.00 0.00 H new ATOM 0 HA MET A 89 3.048 -5.719 -4.791 1.00 0.00 H new ATOM 0 HB2 MET A 89 4.539 -5.762 -2.929 1.00 0.00 H new ATOM 0 HB3 MET A 89 4.663 -4.157 -3.622 1.00 0.00 H new ATOM 0 HG2 MET A 89 3.635 -3.135 -1.819 1.00 0.00 H new ATOM 0 HG3 MET A 89 2.684 -4.549 -1.410 1.00 0.00 H new ATOM 0 HE1 MET A 89 6.525 -3.047 0.153 1.00 0.00 H new ATOM 0 HE2 MET A 89 5.145 -2.302 -0.688 1.00 0.00 H new ATOM 0 HE3 MET A 89 4.990 -2.789 1.017 1.00 0.00 H new ATOM 1333 N VAL A 90 0.710 -5.147 -2.645 1.00 0.00 N ATOM 1334 CA VAL A 90 -0.351 -5.755 -1.850 1.00 0.00 C ATOM 1335 C VAL A 90 -1.224 -6.666 -2.706 1.00 0.00 C ATOM 1336 O VAL A 90 -1.293 -7.874 -2.476 1.00 0.00 O ATOM 1337 CB VAL A 90 -1.240 -4.685 -1.189 1.00 0.00 C ATOM 1338 CG1 VAL A 90 -2.546 -5.299 -0.708 1.00 0.00 C ATOM 1339 CG2 VAL A 90 -0.501 -4.016 -0.040 1.00 0.00 C ATOM 0 H VAL A 90 0.603 -4.144 -2.794 1.00 0.00 H new ATOM 0 HA VAL A 90 0.134 -6.345 -1.072 1.00 0.00 H new ATOM 0 HB VAL A 90 -1.477 -3.923 -1.932 1.00 0.00 H new ATOM 0 HG11 VAL A 90 -3.161 -4.528 -0.244 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -3.080 -5.728 -1.556 1.00 0.00 H new ATOM 0 HG13 VAL A 90 -2.334 -6.081 0.021 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -1.143 -3.263 0.416 1.00 0.00 H new ATOM 0 HG22 VAL A 90 -0.234 -4.765 0.706 1.00 0.00 H new ATOM 0 HG23 VAL A 90 0.404 -3.541 -0.417 1.00 0.00 H new ATOM 1349 N LYS A 91 -1.890 -6.080 -3.695 1.00 0.00 N ATOM 1350 CA LYS A 91 -2.759 -6.838 -4.588 1.00 0.00 C ATOM 1351 C LYS A 91 -1.997 -7.985 -5.243 1.00 0.00 C ATOM 1352 O LYS A 91 -2.477 -9.119 -5.285 1.00 0.00 O ATOM 1353 CB LYS A 91 -3.345 -5.921 -5.664 1.00 0.00 C ATOM 1354 CG LYS A 91 -2.304 -5.069 -6.369 1.00 0.00 C ATOM 1355 CD LYS A 91 -2.887 -3.742 -6.826 1.00 0.00 C ATOM 1356 CE LYS A 91 -3.547 -3.864 -8.190 1.00 0.00 C ATOM 1357 NZ LYS A 91 -4.557 -2.792 -8.416 1.00 0.00 N ATOM 0 H LYS A 91 -1.845 -5.082 -3.899 1.00 0.00 H new ATOM 0 HA LYS A 91 -3.572 -7.256 -3.994 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -3.866 -6.529 -6.403 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -4.089 -5.268 -5.207 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -1.465 -4.887 -5.697 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -1.911 -5.611 -7.229 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -3.618 -3.394 -6.096 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -2.097 -2.992 -6.868 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -2.785 -3.815 -8.968 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -4.027 -4.839 -8.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -4.984 -2.910 -9.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -5.298 -2.854 -7.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -4.095 -1.862 -8.360 1.00 0.00 H new ATOM 1371 N ASP A 92 -0.807 -7.685 -5.753 1.00 0.00 N ATOM 1372 CA ASP A 92 0.023 -8.692 -6.404 1.00 0.00 C ATOM 1373 C ASP A 92 0.325 -9.846 -5.453 1.00 0.00 C ATOM 1374 O ASP A 92 0.196 -11.016 -5.818 1.00 0.00 O ATOM 1375 CB ASP A 92 1.328 -8.066 -6.897 1.00 0.00 C ATOM 1376 CG ASP A 92 1.910 -8.803 -8.088 1.00 0.00 C ATOM 1377 OD1 ASP A 92 1.245 -8.840 -9.144 1.00 0.00 O ATOM 1378 OD2 ASP A 92 3.030 -9.343 -7.963 1.00 0.00 O ATOM 0 H ASP A 92 -0.396 -6.752 -5.728 1.00 0.00 H new ATOM 0 HA ASP A 92 -0.528 -9.085 -7.258 1.00 0.00 H new ATOM 0 HB2 ASP A 92 1.149 -7.026 -7.169 1.00 0.00 H new ATOM 0 HB3 ASP A 92 2.055 -8.062 -6.085 1.00 0.00 H new ATOM 1383 N LEU A 93 0.727 -9.509 -4.232 1.00 0.00 N ATOM 1384 CA LEU A 93 1.048 -10.517 -3.227 1.00 0.00 C ATOM 1385 C LEU A 93 -0.137 -11.449 -2.992 1.00 0.00 C ATOM 1386 O LEU A 93 0.001 -12.670 -3.051 1.00 0.00 O ATOM 1387 CB LEU A 93 1.452 -9.846 -1.914 1.00 0.00 C ATOM 1388 CG LEU A 93 2.941 -9.539 -1.747 1.00 0.00 C ATOM 1389 CD1 LEU A 93 3.186 -8.763 -0.462 1.00 0.00 C ATOM 1390 CD2 LEU A 93 3.755 -10.825 -1.759 1.00 0.00 C ATOM 0 H LEU A 93 0.838 -8.546 -3.914 1.00 0.00 H new ATOM 0 HA LEU A 93 1.885 -11.110 -3.597 1.00 0.00 H new ATOM 0 HB2 LEU A 93 0.896 -8.913 -1.820 1.00 0.00 H new ATOM 0 HB3 LEU A 93 1.139 -10.487 -1.090 1.00 0.00 H new ATOM 0 HG LEU A 93 3.261 -8.922 -2.586 1.00 0.00 H new ATOM 0 HD11 LEU A 93 4.251 -8.554 -0.361 1.00 0.00 H new ATOM 0 HD12 LEU A 93 2.633 -7.824 -0.493 1.00 0.00 H new ATOM 0 HD13 LEU A 93 2.850 -9.354 0.390 1.00 0.00 H new ATOM 0 HD21 LEU A 93 4.812 -10.588 -1.639 1.00 0.00 H new ATOM 0 HD22 LEU A 93 3.432 -11.468 -0.940 1.00 0.00 H new ATOM 0 HD23 LEU A 93 3.604 -11.342 -2.707 1.00 0.00 H new ATOM 1402 N ILE A 94 -1.300 -10.862 -2.727 1.00 0.00 N ATOM 1403 CA ILE A 94 -2.509 -11.640 -2.487 1.00 0.00 C ATOM 1404 C ILE A 94 -2.906 -12.437 -3.725 1.00 0.00 C ATOM 1405 O ILE A 94 -3.321 -13.591 -3.626 1.00 0.00 O ATOM 1406 CB ILE A 94 -3.685 -10.737 -2.072 1.00 0.00 C ATOM 1407 CG1 ILE A 94 -3.313 -9.910 -0.841 1.00 0.00 C ATOM 1408 CG2 ILE A 94 -4.925 -11.575 -1.800 1.00 0.00 C ATOM 1409 CD1 ILE A 94 -4.314 -8.822 -0.518 1.00 0.00 C ATOM 0 H ILE A 94 -1.430 -9.852 -2.673 1.00 0.00 H new ATOM 0 HA ILE A 94 -2.285 -12.329 -1.672 1.00 0.00 H new ATOM 0 HB ILE A 94 -3.905 -10.053 -2.891 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -3.221 -10.574 0.018 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -2.335 -9.457 -1.000 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -5.748 -10.923 -1.508 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.199 -12.123 -2.702 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -4.718 -12.281 -0.995 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -3.986 -8.276 0.367 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -4.389 -8.135 -1.361 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -5.289 -9.270 -0.327 1.00 0.00 H new ATOM 1421 N ASN A 95 -2.772 -11.813 -4.891 1.00 0.00 N ATOM 1422 CA ASN A 95 -3.116 -12.466 -6.150 1.00 0.00 C ATOM 1423 C ASN A 95 -2.432 -13.824 -6.262 1.00 0.00 C ATOM 1424 O ASN A 95 -3.056 -14.816 -6.642 1.00 0.00 O ATOM 1425 CB ASN A 95 -2.715 -11.580 -7.332 1.00 0.00 C ATOM 1426 CG ASN A 95 -3.706 -10.459 -7.576 1.00 0.00 C ATOM 1427 OD1 ASN A 95 -4.882 -10.568 -7.231 1.00 0.00 O ATOM 1428 ND2 ASN A 95 -3.233 -9.371 -8.173 1.00 0.00 N ATOM 0 H ASN A 95 -2.428 -10.858 -4.991 1.00 0.00 H new ATOM 0 HA ASN A 95 -4.195 -12.621 -6.169 1.00 0.00 H new ATOM 0 HB2 ASN A 95 -1.729 -11.155 -7.146 1.00 0.00 H new ATOM 0 HB3 ASN A 95 -2.634 -12.192 -8.230 1.00 0.00 H new ATOM 0 HD21 ASN A 95 -3.852 -8.583 -8.362 1.00 0.00 H new ATOM 0 HD22 ASN A 95 -2.250 -9.323 -8.442 1.00 0.00 H new