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 30 SER OG : rot -110:sc= 0 USER MOD Set 1.2: A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 56 MET CE :methyl -163:sc= -1.38 (180deg=-0.0048) USER MOD Set 2.2: A 85 GLN :FLIP amide:sc= -1.31 F(o=-8.4!,f=-2.7) USER MOD Set 3.1: A 35 SER OG : rot 40:sc= 1.28 USER MOD Set 3.2: A 38 HIS : no HD1:sc= -2.46! K(o=-1.2!,f=-6.3) USER MOD Single : A 27 THR OG1 : rot 27:sc= 0.0773 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.23 X(o=-0.23,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 12:sc= 0.484 USER MOD Single : A 54 GLN : amide:sc= -1.66 X(o=-1.7,f=-1.2) USER MOD Single : A 55 GLN : amide:sc= 0.0118 X(o=0.012,f=0) USER MOD Single : A 58 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0193) USER MOD Single : A 60 HIS : no HD1:sc= 0 X(o=0,f=-0.0068) USER MOD Single : A 64 THR OG1 : rot -80:sc= 0.949 USER MOD Single : A 71 THR OG1 : rot 180:sc= -0.845 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 83 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 89 MET CE :methyl -161:sc= -0.523 (180deg=-1.6) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 ASN : amide:sc= -0.127 K(o=-0.13,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 357 N THR A 27 1.026 14.961 6.481 1.00 0.00 N ATOM 358 CA THR A 27 -0.005 14.125 5.877 1.00 0.00 C ATOM 359 C THR A 27 0.167 12.665 6.278 1.00 0.00 C ATOM 360 O THR A 27 1.149 12.021 5.909 1.00 0.00 O ATOM 361 CB THR A 27 0.015 14.230 4.340 1.00 0.00 C ATOM 362 OG1 THR A 27 -0.129 15.597 3.941 1.00 0.00 O ATOM 363 CG2 THR A 27 -1.100 13.396 3.727 1.00 0.00 C ATOM 0 HA THR A 27 -0.964 14.490 6.246 1.00 0.00 H new ATOM 0 HB THR A 27 0.971 13.847 3.983 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.213 16.182 4.649 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.066 13.485 2.641 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.970 12.351 4.009 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.063 13.753 4.091 1.00 0.00 H new ATOM 371 N VAL A 28 -0.794 12.145 7.036 1.00 0.00 N ATOM 372 CA VAL A 28 -0.750 10.760 7.484 1.00 0.00 C ATOM 373 C VAL A 28 -1.948 9.974 6.963 1.00 0.00 C ATOM 374 O VAL A 28 -3.079 10.179 7.404 1.00 0.00 O ATOM 375 CB VAL A 28 -0.722 10.668 9.022 1.00 0.00 C ATOM 376 CG1 VAL A 28 -0.533 9.226 9.468 1.00 0.00 C ATOM 377 CG2 VAL A 28 0.376 11.559 9.587 1.00 0.00 C ATOM 0 H VAL A 28 -1.613 12.664 7.352 1.00 0.00 H new ATOM 0 HA VAL A 28 0.167 10.328 7.083 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.679 11.019 9.408 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.516 9.181 10.557 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.356 8.618 9.093 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.409 8.844 9.074 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.383 11.483 10.674 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.342 11.240 9.195 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.191 12.593 9.297 1.00 0.00 H new ATOM 387 N SER A 29 -1.692 9.073 6.019 1.00 0.00 N ATOM 388 CA SER A 29 -2.750 8.258 5.433 1.00 0.00 C ATOM 389 C SER A 29 -2.419 6.773 5.550 1.00 0.00 C ATOM 390 O SER A 29 -1.254 6.379 5.493 1.00 0.00 O ATOM 391 CB SER A 29 -2.957 8.631 3.964 1.00 0.00 C ATOM 392 OG SER A 29 -1.749 8.515 3.234 1.00 0.00 O ATOM 0 H SER A 29 -0.761 8.889 5.644 1.00 0.00 H new ATOM 0 HA SER A 29 -3.671 8.453 5.983 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.715 7.983 3.524 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.331 9.652 3.894 1.00 0.00 H new ATOM 0 HG SER A 29 -1.908 8.757 2.298 1.00 0.00 H new ATOM 398 N SER A 30 -3.452 5.954 5.716 1.00 0.00 N ATOM 399 CA SER A 30 -3.274 4.512 5.845 1.00 0.00 C ATOM 400 C SER A 30 -3.718 3.794 4.574 1.00 0.00 C ATOM 401 O SER A 30 -4.617 4.253 3.870 1.00 0.00 O ATOM 402 CB SER A 30 -4.061 3.985 7.046 1.00 0.00 C ATOM 403 OG SER A 30 -5.427 4.357 6.964 1.00 0.00 O ATOM 0 H SER A 30 -4.422 6.264 5.764 1.00 0.00 H new ATOM 0 HA SER A 30 -2.214 4.314 6.001 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.979 2.899 7.091 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.629 4.376 7.967 1.00 0.00 H new ATOM 0 HG SER A 30 -5.626 5.024 7.654 1.00 0.00 H new ATOM 409 N VAL A 31 -3.082 2.662 4.289 1.00 0.00 N ATOM 410 CA VAL A 31 -3.410 1.878 3.105 1.00 0.00 C ATOM 411 C VAL A 31 -3.939 0.501 3.488 1.00 0.00 C ATOM 412 O VAL A 31 -3.267 -0.262 4.183 1.00 0.00 O ATOM 413 CB VAL A 31 -2.186 1.710 2.185 1.00 0.00 C ATOM 414 CG1 VAL A 31 -2.474 0.689 1.094 1.00 0.00 C ATOM 415 CG2 VAL A 31 -1.785 3.047 1.583 1.00 0.00 C ATOM 0 H VAL A 31 -2.336 2.268 4.862 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.185 2.425 2.568 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.352 1.342 2.782 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.598 0.584 0.454 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.709 -0.273 1.549 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.322 1.024 0.497 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.919 2.909 0.936 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.614 3.447 0.999 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.534 3.745 2.382 1.00 0.00 H new ATOM 425 N ALA A 32 -5.146 0.186 3.029 1.00 0.00 N ATOM 426 CA ALA A 32 -5.764 -1.101 3.321 1.00 0.00 C ATOM 427 C ALA A 32 -4.854 -2.252 2.907 1.00 0.00 C ATOM 428 O ALA A 32 -4.685 -2.526 1.719 1.00 0.00 O ATOM 429 CB ALA A 32 -7.110 -1.212 2.620 1.00 0.00 C ATOM 0 H ALA A 32 -5.716 0.806 2.453 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.921 -1.165 4.398 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.560 -2.178 2.847 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.768 -0.415 2.967 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.968 -1.122 1.543 1.00 0.00 H new ATOM 435 N ALA A 33 -4.270 -2.923 3.895 1.00 0.00 N ATOM 436 CA ALA A 33 -3.378 -4.046 3.633 1.00 0.00 C ATOM 437 C ALA A 33 -3.452 -5.078 4.754 1.00 0.00 C ATOM 438 O ALA A 33 -3.551 -4.743 5.934 1.00 0.00 O ATOM 439 CB ALA A 33 -1.949 -3.556 3.458 1.00 0.00 C ATOM 0 H ALA A 33 -4.399 -2.708 4.884 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.701 -4.527 2.709 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.294 -4.405 3.263 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -1.903 -2.862 2.619 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.624 -3.049 4.367 1.00 0.00 H new ATOM 445 N PRO A 34 -3.403 -6.365 4.379 1.00 0.00 N ATOM 446 CA PRO A 34 -3.462 -7.472 5.337 1.00 0.00 C ATOM 447 C PRO A 34 -2.201 -7.570 6.188 1.00 0.00 C ATOM 448 O PRO A 34 -1.275 -6.773 6.038 1.00 0.00 O ATOM 449 CB PRO A 34 -3.602 -8.708 4.444 1.00 0.00 C ATOM 450 CG PRO A 34 -2.997 -8.306 3.144 1.00 0.00 C ATOM 451 CD PRO A 34 -3.284 -6.838 2.989 1.00 0.00 C ATOM 0 HA PRO A 34 -4.277 -7.350 6.050 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.085 -9.567 4.873 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.647 -8.993 4.323 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.924 -8.496 3.138 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.427 -8.877 2.321 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.482 -6.326 2.457 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.201 -6.665 2.426 1.00 0.00 H new ATOM 459 N SER A 35 -2.170 -8.554 7.082 1.00 0.00 N ATOM 460 CA SER A 35 -1.023 -8.754 7.960 1.00 0.00 C ATOM 461 C SER A 35 -0.474 -10.171 7.822 1.00 0.00 C ATOM 462 O SER A 35 0.675 -10.441 8.170 1.00 0.00 O ATOM 463 CB SER A 35 -1.413 -8.485 9.414 1.00 0.00 C ATOM 464 OG SER A 35 -0.369 -8.852 10.298 1.00 0.00 O ATOM 0 H SER A 35 -2.926 -9.225 7.217 1.00 0.00 H new ATOM 0 HA SER A 35 -0.244 -8.051 7.665 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.647 -7.428 9.541 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.316 -9.043 9.661 1.00 0.00 H new ATOM 0 HG SER A 35 0.493 -8.588 9.914 1.00 0.00 H new ATOM 470 N TRP A 36 -1.305 -11.073 7.311 1.00 0.00 N ATOM 471 CA TRP A 36 -0.905 -12.463 7.128 1.00 0.00 C ATOM 472 C TRP A 36 0.300 -12.564 6.198 1.00 0.00 C ATOM 473 O TRP A 36 1.009 -13.572 6.192 1.00 0.00 O ATOM 474 CB TRP A 36 -2.069 -13.280 6.565 1.00 0.00 C ATOM 475 CG TRP A 36 -2.641 -12.708 5.303 1.00 0.00 C ATOM 476 CD1 TRP A 36 -3.650 -11.793 5.203 1.00 0.00 C ATOM 477 CD2 TRP A 36 -2.239 -13.013 3.964 1.00 0.00 C ATOM 478 NE1 TRP A 36 -3.900 -11.511 3.882 1.00 0.00 N ATOM 479 CE2 TRP A 36 -3.048 -12.246 3.101 1.00 0.00 C ATOM 480 CE3 TRP A 36 -1.275 -13.858 3.408 1.00 0.00 C ATOM 481 CZ2 TRP A 36 -2.919 -12.302 1.716 1.00 0.00 C ATOM 482 CZ3 TRP A 36 -1.149 -13.913 2.033 1.00 0.00 C ATOM 483 CH2 TRP A 36 -1.967 -13.139 1.200 1.00 0.00 C ATOM 0 H TRP A 36 -2.259 -10.866 7.016 1.00 0.00 H new ATOM 0 HA TRP A 36 -0.625 -12.866 8.101 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -1.730 -14.298 6.373 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -2.856 -13.343 7.316 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -4.174 -11.355 6.040 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -4.606 -10.860 3.538 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -0.639 -14.458 4.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -3.548 -11.706 1.071 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -0.407 -14.564 1.593 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.844 -13.204 0.129 1.00 0.00 H new ATOM 494 N LEU A 37 0.526 -11.517 5.415 1.00 0.00 N ATOM 495 CA LEU A 37 1.648 -11.488 4.481 1.00 0.00 C ATOM 496 C LEU A 37 2.679 -10.444 4.900 1.00 0.00 C ATOM 497 O LEU A 37 3.470 -9.975 4.082 1.00 0.00 O ATOM 498 CB LEU A 37 1.150 -11.189 3.065 1.00 0.00 C ATOM 499 CG LEU A 37 0.109 -10.075 2.941 1.00 0.00 C ATOM 500 CD1 LEU A 37 0.730 -8.726 3.265 1.00 0.00 C ATOM 501 CD2 LEU A 37 -0.496 -10.065 1.544 1.00 0.00 C ATOM 0 H LEU A 37 -0.051 -10.676 5.407 1.00 0.00 H new ATOM 0 HA LEU A 37 2.125 -12.468 4.493 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.009 -10.927 2.447 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.726 -12.103 2.650 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.688 -10.266 3.659 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.025 -7.946 3.171 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.115 -8.738 4.285 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.547 -8.525 2.571 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.235 -9.267 1.473 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.291 -9.898 0.808 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.978 -11.023 1.349 1.00 0.00 H new ATOM 513 N HIS A 38 2.665 -10.088 6.181 1.00 0.00 N ATOM 514 CA HIS A 38 3.601 -9.101 6.710 1.00 0.00 C ATOM 515 C HIS A 38 5.035 -9.618 6.634 1.00 0.00 C ATOM 516 O HIS A 38 5.963 -8.863 6.343 1.00 0.00 O ATOM 517 CB HIS A 38 3.247 -8.755 8.156 1.00 0.00 C ATOM 518 CG HIS A 38 2.287 -7.613 8.280 1.00 0.00 C ATOM 519 ND1 HIS A 38 1.733 -7.222 9.482 1.00 0.00 N ATOM 520 CD2 HIS A 38 1.783 -6.774 7.346 1.00 0.00 C ATOM 521 CE1 HIS A 38 0.930 -6.193 9.280 1.00 0.00 C ATOM 522 NE2 HIS A 38 0.942 -5.901 7.992 1.00 0.00 N ATOM 0 H HIS A 38 2.017 -10.467 6.871 1.00 0.00 H new ATOM 0 HA HIS A 38 3.525 -8.201 6.100 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.817 -9.634 8.637 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.161 -8.511 8.697 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.001 -6.788 6.288 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.360 -5.678 10.039 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.413 -5.150 7.549 1.00 0.00 H new ATOM 530 N ARG A 39 5.207 -10.909 6.898 1.00 0.00 N ATOM 531 CA ARG A 39 6.528 -11.526 6.863 1.00 0.00 C ATOM 532 C ARG A 39 7.118 -11.465 5.457 1.00 0.00 C ATOM 533 O ARG A 39 8.336 -11.508 5.281 1.00 0.00 O ATOM 534 CB ARG A 39 6.448 -12.980 7.331 1.00 0.00 C ATOM 535 CG ARG A 39 5.856 -13.922 6.295 1.00 0.00 C ATOM 536 CD ARG A 39 6.231 -15.368 6.579 1.00 0.00 C ATOM 537 NE ARG A 39 5.742 -16.274 5.543 1.00 0.00 N ATOM 538 CZ ARG A 39 4.483 -16.688 5.464 1.00 0.00 C ATOM 539 NH1 ARG A 39 3.590 -16.280 6.355 1.00 0.00 N ATOM 540 NH2 ARG A 39 4.114 -17.513 4.491 1.00 0.00 N ATOM 0 H ARG A 39 4.449 -11.548 7.138 1.00 0.00 H new ATOM 0 HA ARG A 39 7.180 -10.970 7.537 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.449 -13.324 7.593 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.847 -13.028 8.239 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.771 -13.821 6.288 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.209 -13.641 5.303 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.315 -15.453 6.653 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.821 -15.666 7.544 1.00 0.00 H new ATOM 0 HE ARG A 39 6.404 -16.607 4.842 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.869 -15.646 7.104 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.624 -16.600 6.292 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.798 -17.829 3.804 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.147 -17.831 4.431 1.00 0.00 H new ATOM 554 N PHE A 40 6.246 -11.367 4.459 1.00 0.00 N ATOM 555 CA PHE A 40 6.681 -11.302 3.068 1.00 0.00 C ATOM 556 C PHE A 40 6.803 -9.854 2.604 1.00 0.00 C ATOM 557 O PHE A 40 7.779 -9.480 1.953 1.00 0.00 O ATOM 558 CB PHE A 40 5.698 -12.057 2.169 1.00 0.00 C ATOM 559 CG PHE A 40 6.043 -13.508 1.990 1.00 0.00 C ATOM 560 CD1 PHE A 40 7.298 -13.886 1.541 1.00 0.00 C ATOM 561 CD2 PHE A 40 5.111 -14.494 2.272 1.00 0.00 C ATOM 562 CE1 PHE A 40 7.617 -15.220 1.375 1.00 0.00 C ATOM 563 CE2 PHE A 40 5.424 -15.830 2.109 1.00 0.00 C ATOM 564 CZ PHE A 40 6.679 -16.194 1.661 1.00 0.00 C ATOM 0 H PHE A 40 5.235 -11.331 4.587 1.00 0.00 H new ATOM 0 HA PHE A 40 7.662 -11.771 2.997 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.697 -11.979 2.593 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.668 -11.575 1.192 1.00 0.00 H new ATOM 0 HD1 PHE A 40 8.035 -13.129 1.318 1.00 0.00 H new ATOM 0 HD2 PHE A 40 4.129 -14.215 2.623 1.00 0.00 H new ATOM 0 HE1 PHE A 40 8.598 -15.501 1.022 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.688 -16.589 2.332 1.00 0.00 H new ATOM 0 HZ PHE A 40 6.927 -17.238 1.534 1.00 0.00 H new ATOM 574 N ILE A 41 5.806 -9.044 2.942 1.00 0.00 N ATOM 575 CA ILE A 41 5.802 -7.637 2.560 1.00 0.00 C ATOM 576 C ILE A 41 7.028 -6.915 3.107 1.00 0.00 C ATOM 577 O ILE A 41 7.586 -6.034 2.453 1.00 0.00 O ATOM 578 CB ILE A 41 4.533 -6.922 3.061 1.00 0.00 C ATOM 579 CG1 ILE A 41 4.200 -5.734 2.155 1.00 0.00 C ATOM 580 CG2 ILE A 41 4.716 -6.464 4.500 1.00 0.00 C ATOM 581 CD1 ILE A 41 2.765 -5.270 2.270 1.00 0.00 C ATOM 0 H ILE A 41 4.990 -9.338 3.480 1.00 0.00 H new ATOM 0 HA ILE A 41 5.821 -7.606 1.471 1.00 0.00 H new ATOM 0 HB ILE A 41 3.700 -7.625 3.028 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.862 -4.904 2.400 1.00 0.00 H new ATOM 0 HG13 ILE A 41 4.403 -6.009 1.120 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.811 -5.961 4.840 1.00 0.00 H new ATOM 0 HG22 ILE A 41 4.910 -7.328 5.135 1.00 0.00 H new ATOM 0 HG23 ILE A 41 5.558 -5.774 4.558 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.601 -4.426 1.600 1.00 0.00 H new ATOM 0 HD12 ILE A 41 2.096 -6.086 1.996 1.00 0.00 H new ATOM 0 HD13 ILE A 41 2.563 -4.964 3.296 1.00 0.00 H new ATOM 593 N ILE A 42 7.444 -7.297 4.311 1.00 0.00 N ATOM 594 CA ILE A 42 8.607 -6.688 4.945 1.00 0.00 C ATOM 595 C ILE A 42 9.903 -7.241 4.362 1.00 0.00 C ATOM 596 O ILE A 42 10.769 -6.486 3.923 1.00 0.00 O ATOM 597 CB ILE A 42 8.602 -6.918 6.467 1.00 0.00 C ATOM 598 CG1 ILE A 42 7.386 -6.242 7.104 1.00 0.00 C ATOM 599 CG2 ILE A 42 9.890 -6.396 7.086 1.00 0.00 C ATOM 600 CD1 ILE A 42 7.088 -6.730 8.504 1.00 0.00 C ATOM 0 H ILE A 42 6.993 -8.025 4.866 1.00 0.00 H new ATOM 0 HA ILE A 42 8.551 -5.618 4.747 1.00 0.00 H new ATOM 0 HB ILE A 42 8.539 -7.989 6.657 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.552 -5.165 7.131 1.00 0.00 H new ATOM 0 HG13 ILE A 42 6.513 -6.414 6.474 1.00 0.00 H new ATOM 0 HG21 ILE A 42 9.871 -6.566 8.163 1.00 0.00 H new ATOM 0 HG22 ILE A 42 10.741 -6.920 6.651 1.00 0.00 H new ATOM 0 HG23 ILE A 42 9.982 -5.328 6.889 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.214 -6.208 8.893 1.00 0.00 H new ATOM 0 HD12 ILE A 42 6.890 -7.802 8.481 1.00 0.00 H new ATOM 0 HD13 ILE A 42 7.945 -6.533 9.148 1.00 0.00 H new ATOM 612 N GLY A 43 10.029 -8.564 4.361 1.00 0.00 N ATOM 613 CA GLY A 43 11.221 -9.196 3.828 1.00 0.00 C ATOM 614 C GLY A 43 12.050 -9.869 4.903 1.00 0.00 C ATOM 615 O GLY A 43 12.031 -9.456 6.063 1.00 0.00 O ATOM 0 H GLY A 43 9.326 -9.210 4.720 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.933 -9.935 3.080 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.829 -8.448 3.320 1.00 0.00 H new ATOM 687 N ASN A 48 12.867 -4.945 1.138 1.00 0.00 N ATOM 688 CA ASN A 48 11.764 -4.310 0.424 1.00 0.00 C ATOM 689 C ASN A 48 11.436 -2.950 1.032 1.00 0.00 C ATOM 690 O ASN A 48 11.252 -1.965 0.316 1.00 0.00 O ATOM 691 CB ASN A 48 10.526 -5.208 0.454 1.00 0.00 C ATOM 692 CG ASN A 48 10.807 -6.598 -0.080 1.00 0.00 C ATOM 693 OD1 ASN A 48 10.556 -6.888 -1.250 1.00 0.00 O ATOM 694 ND2 ASN A 48 11.329 -7.468 0.777 1.00 0.00 N ATOM 0 HA ASN A 48 12.070 -4.161 -0.611 1.00 0.00 H new ATOM 0 HB2 ASN A 48 10.159 -5.282 1.478 1.00 0.00 H new ATOM 0 HB3 ASN A 48 9.733 -4.749 -0.136 1.00 0.00 H new ATOM 0 HD21 ASN A 48 11.538 -8.419 0.474 1.00 0.00 H new ATOM 0 HD22 ASN A 48 11.521 -7.185 1.738 1.00 0.00 H new ATOM 701 N LEU A 49 11.363 -2.903 2.357 1.00 0.00 N ATOM 702 CA LEU A 49 11.057 -1.663 3.064 1.00 0.00 C ATOM 703 C LEU A 49 12.237 -0.698 3.005 1.00 0.00 C ATOM 704 O LEU A 49 12.094 0.445 2.572 1.00 0.00 O ATOM 705 CB LEU A 49 10.697 -1.958 4.520 1.00 0.00 C ATOM 706 CG LEU A 49 9.283 -2.485 4.769 1.00 0.00 C ATOM 707 CD1 LEU A 49 9.154 -3.019 6.187 1.00 0.00 C ATOM 708 CD2 LEU A 49 8.254 -1.393 4.512 1.00 0.00 C ATOM 0 H LEU A 49 11.511 -3.709 2.964 1.00 0.00 H new ATOM 0 HA LEU A 49 10.203 -1.195 2.574 1.00 0.00 H new ATOM 0 HB2 LEU A 49 11.408 -2.687 4.909 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.829 -1.044 5.098 1.00 0.00 H new ATOM 0 HG LEU A 49 9.094 -3.305 4.076 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.141 -3.390 6.346 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.865 -3.832 6.336 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.363 -2.219 6.897 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.254 -1.786 4.694 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.441 -0.552 5.180 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.330 -1.058 3.478 1.00 0.00 H new ATOM 720 N ALA A 50 13.401 -1.167 3.442 1.00 0.00 N ATOM 721 CA ALA A 50 14.606 -0.347 3.435 1.00 0.00 C ATOM 722 C ALA A 50 14.775 0.369 2.099 1.00 0.00 C ATOM 723 O ALA A 50 15.002 1.578 2.055 1.00 0.00 O ATOM 724 CB ALA A 50 15.828 -1.201 3.736 1.00 0.00 C ATOM 0 H ALA A 50 13.535 -2.111 3.805 1.00 0.00 H new ATOM 0 HA ALA A 50 14.505 0.410 4.213 1.00 0.00 H new ATOM 0 HB1 ALA A 50 16.720 -0.575 3.727 1.00 0.00 H new ATOM 0 HB2 ALA A 50 15.717 -1.662 4.718 1.00 0.00 H new ATOM 0 HB3 ALA A 50 15.923 -1.979 2.979 1.00 0.00 H new ATOM 730 N LYS A 51 14.663 -0.385 1.011 1.00 0.00 N ATOM 731 CA LYS A 51 14.803 0.176 -0.328 1.00 0.00 C ATOM 732 C LYS A 51 13.868 1.366 -0.519 1.00 0.00 C ATOM 733 O LYS A 51 14.315 2.484 -0.775 1.00 0.00 O ATOM 734 CB LYS A 51 14.510 -0.891 -1.384 1.00 0.00 C ATOM 735 CG LYS A 51 15.739 -1.674 -1.814 1.00 0.00 C ATOM 736 CD LYS A 51 16.484 -0.971 -2.936 1.00 0.00 C ATOM 737 CE LYS A 51 17.975 -1.268 -2.887 1.00 0.00 C ATOM 738 NZ LYS A 51 18.622 -1.085 -4.216 1.00 0.00 N ATOM 0 H LYS A 51 14.475 -1.387 1.030 1.00 0.00 H new ATOM 0 HA LYS A 51 15.830 0.521 -0.445 1.00 0.00 H new ATOM 0 HB2 LYS A 51 13.767 -1.585 -0.991 1.00 0.00 H new ATOM 0 HB3 LYS A 51 14.069 -0.413 -2.259 1.00 0.00 H new ATOM 0 HG2 LYS A 51 16.404 -1.806 -0.961 1.00 0.00 H new ATOM 0 HG3 LYS A 51 15.441 -2.670 -2.142 1.00 0.00 H new ATOM 0 HD2 LYS A 51 16.080 -1.289 -3.897 1.00 0.00 H new ATOM 0 HD3 LYS A 51 16.324 0.105 -2.863 1.00 0.00 H new ATOM 0 HE2 LYS A 51 18.452 -0.613 -2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 51 18.130 -2.291 -2.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 19.637 -1.297 -4.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 18.185 -1.728 -4.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 18.496 -0.102 -4.531 1.00 0.00 H new ATOM 752 N ILE A 52 12.569 1.118 -0.392 1.00 0.00 N ATOM 753 CA ILE A 52 11.572 2.170 -0.549 1.00 0.00 C ATOM 754 C ILE A 52 11.890 3.366 0.341 1.00 0.00 C ATOM 755 O ILE A 52 12.056 4.487 -0.140 1.00 0.00 O ATOM 756 CB ILE A 52 10.158 1.659 -0.216 1.00 0.00 C ATOM 757 CG1 ILE A 52 9.794 0.475 -1.116 1.00 0.00 C ATOM 758 CG2 ILE A 52 9.139 2.779 -0.370 1.00 0.00 C ATOM 759 CD1 ILE A 52 8.474 -0.171 -0.761 1.00 0.00 C ATOM 0 H ILE A 52 12.182 0.198 -0.181 1.00 0.00 H new ATOM 0 HA ILE A 52 11.602 2.479 -1.594 1.00 0.00 H new ATOM 0 HB ILE A 52 10.145 1.322 0.820 1.00 0.00 H new ATOM 0 HG12 ILE A 52 9.756 0.814 -2.151 1.00 0.00 H new ATOM 0 HG13 ILE A 52 10.584 -0.274 -1.055 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.145 2.402 -0.131 1.00 0.00 H new ATOM 0 HG22 ILE A 52 9.390 3.595 0.308 1.00 0.00 H new ATOM 0 HG23 ILE A 52 9.152 3.144 -1.397 1.00 0.00 H new ATOM 0 HD11 ILE A 52 8.281 -1.002 -1.440 1.00 0.00 H new ATOM 0 HD12 ILE A 52 8.514 -0.541 0.263 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.674 0.564 -0.850 1.00 0.00 H new ATOM 771 N THR A 53 11.976 3.120 1.645 1.00 0.00 N ATOM 772 CA THR A 53 12.275 4.176 2.604 1.00 0.00 C ATOM 773 C THR A 53 13.506 4.969 2.181 1.00 0.00 C ATOM 774 O THR A 53 13.563 6.186 2.361 1.00 0.00 O ATOM 775 CB THR A 53 12.507 3.604 4.016 1.00 0.00 C ATOM 776 OG1 THR A 53 13.449 2.528 3.959 1.00 0.00 O ATOM 777 CG2 THR A 53 11.201 3.112 4.620 1.00 0.00 C ATOM 0 H THR A 53 11.843 2.198 2.061 1.00 0.00 H new ATOM 0 HA THR A 53 11.409 4.838 2.626 1.00 0.00 H new ATOM 0 HB THR A 53 12.904 4.399 4.647 1.00 0.00 H new ATOM 0 HG1 THR A 53 13.884 2.520 3.081 1.00 0.00 H new ATOM 0 HG21 THR A 53 11.389 2.712 5.617 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.497 3.941 4.688 1.00 0.00 H new ATOM 0 HG23 THR A 53 10.780 2.329 3.989 1.00 0.00 H new ATOM 785 N GLN A 54 14.489 4.274 1.619 1.00 0.00 N ATOM 786 CA GLN A 54 15.720 4.914 1.171 1.00 0.00 C ATOM 787 C GLN A 54 15.428 5.975 0.115 1.00 0.00 C ATOM 788 O GLN A 54 15.970 7.078 0.164 1.00 0.00 O ATOM 789 CB GLN A 54 16.688 3.871 0.610 1.00 0.00 C ATOM 790 CG GLN A 54 18.068 4.428 0.300 1.00 0.00 C ATOM 791 CD GLN A 54 18.127 5.127 -1.044 1.00 0.00 C ATOM 792 OE1 GLN A 54 17.980 4.496 -2.092 1.00 0.00 O ATOM 793 NE2 GLN A 54 18.342 6.437 -1.021 1.00 0.00 N ATOM 0 H GLN A 54 14.457 3.267 1.463 1.00 0.00 H new ATOM 0 HA GLN A 54 16.181 5.400 2.031 1.00 0.00 H new ATOM 0 HB2 GLN A 54 16.787 3.056 1.327 1.00 0.00 H new ATOM 0 HB3 GLN A 54 16.264 3.446 -0.300 1.00 0.00 H new ATOM 0 HG2 GLN A 54 18.357 5.129 1.083 1.00 0.00 H new ATOM 0 HG3 GLN A 54 18.795 3.616 0.315 1.00 0.00 H new ATOM 0 HE21 GLN A 54 18.458 6.919 -0.130 1.00 0.00 H new ATOM 0 HE22 GLN A 54 18.391 6.961 -1.895 1.00 0.00 H new ATOM 802 N GLN A 55 14.569 5.632 -0.839 1.00 0.00 N ATOM 803 CA GLN A 55 14.206 6.555 -1.908 1.00 0.00 C ATOM 804 C GLN A 55 13.286 7.654 -1.388 1.00 0.00 C ATOM 805 O GLN A 55 13.319 8.785 -1.873 1.00 0.00 O ATOM 806 CB GLN A 55 13.525 5.801 -3.052 1.00 0.00 C ATOM 807 CG GLN A 55 12.948 6.713 -4.122 1.00 0.00 C ATOM 808 CD GLN A 55 13.997 7.197 -5.104 1.00 0.00 C ATOM 809 OE1 GLN A 55 14.293 6.528 -6.094 1.00 0.00 O ATOM 810 NE2 GLN A 55 14.564 8.367 -4.834 1.00 0.00 N ATOM 0 H GLN A 55 14.111 4.722 -0.894 1.00 0.00 H new ATOM 0 HA GLN A 55 15.120 7.018 -2.281 1.00 0.00 H new ATOM 0 HB2 GLN A 55 14.247 5.126 -3.512 1.00 0.00 H new ATOM 0 HB3 GLN A 55 12.726 5.183 -2.644 1.00 0.00 H new ATOM 0 HG2 GLN A 55 12.166 6.181 -4.664 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.477 7.573 -3.646 1.00 0.00 H new ATOM 0 HE21 GLN A 55 14.288 8.888 -4.002 1.00 0.00 H new ATOM 0 HE22 GLN A 55 15.276 8.745 -5.459 1.00 0.00 H new ATOM 819 N MET A 56 12.464 7.313 -0.401 1.00 0.00 N ATOM 820 CA MET A 56 11.534 8.273 0.184 1.00 0.00 C ATOM 821 C MET A 56 11.627 8.261 1.706 1.00 0.00 C ATOM 822 O MET A 56 10.839 7.611 2.394 1.00 0.00 O ATOM 823 CB MET A 56 10.102 7.961 -0.255 1.00 0.00 C ATOM 824 CG MET A 56 9.909 7.987 -1.763 1.00 0.00 C ATOM 825 SD MET A 56 10.203 6.380 -2.527 1.00 0.00 S ATOM 826 CE MET A 56 8.526 5.774 -2.694 1.00 0.00 C ATOM 0 H MET A 56 12.423 6.381 0.010 1.00 0.00 H new ATOM 0 HA MET A 56 11.806 9.267 -0.171 1.00 0.00 H new ATOM 0 HB2 MET A 56 9.821 6.978 0.122 1.00 0.00 H new ATOM 0 HB3 MET A 56 9.425 8.683 0.202 1.00 0.00 H new ATOM 0 HG2 MET A 56 8.894 8.313 -1.990 1.00 0.00 H new ATOM 0 HG3 MET A 56 10.585 8.722 -2.200 1.00 0.00 H new ATOM 0 HE1 MET A 56 8.543 4.697 -2.862 1.00 0.00 H new ATOM 0 HE2 MET A 56 7.969 5.990 -1.783 1.00 0.00 H new ATOM 0 HE3 MET A 56 8.044 6.265 -3.539 1.00 0.00 H new ATOM 836 N PRO A 57 12.611 8.994 2.247 1.00 0.00 N ATOM 837 CA PRO A 57 12.829 9.083 3.694 1.00 0.00 C ATOM 838 C PRO A 57 11.726 9.865 4.399 1.00 0.00 C ATOM 839 O PRO A 57 11.390 9.585 5.551 1.00 0.00 O ATOM 840 CB PRO A 57 14.165 9.822 3.807 1.00 0.00 C ATOM 841 CG PRO A 57 14.267 10.613 2.548 1.00 0.00 C ATOM 842 CD PRO A 57 13.587 9.793 1.487 1.00 0.00 C ATOM 0 HA PRO A 57 12.828 8.101 4.168 1.00 0.00 H new ATOM 0 HB2 PRO A 57 14.187 10.469 4.684 1.00 0.00 H new ATOM 0 HB3 PRO A 57 14.997 9.124 3.905 1.00 0.00 H new ATOM 0 HG2 PRO A 57 13.786 11.585 2.658 1.00 0.00 H new ATOM 0 HG3 PRO A 57 15.309 10.800 2.288 1.00 0.00 H new ATOM 0 HD2 PRO A 57 13.099 10.423 0.744 1.00 0.00 H new ATOM 0 HD3 PRO A 57 14.295 9.160 0.953 1.00 0.00 H new ATOM 850 N LYS A 58 11.164 10.846 3.702 1.00 0.00 N ATOM 851 CA LYS A 58 10.097 11.669 4.259 1.00 0.00 C ATOM 852 C LYS A 58 8.901 10.810 4.660 1.00 0.00 C ATOM 853 O LYS A 58 8.301 11.017 5.715 1.00 0.00 O ATOM 854 CB LYS A 58 9.660 12.730 3.247 1.00 0.00 C ATOM 855 CG LYS A 58 10.734 13.760 2.944 1.00 0.00 C ATOM 856 CD LYS A 58 11.013 14.645 4.147 1.00 0.00 C ATOM 857 CE LYS A 58 11.807 15.882 3.757 1.00 0.00 C ATOM 858 NZ LYS A 58 13.141 15.533 3.198 1.00 0.00 N ATOM 0 H LYS A 58 11.430 11.091 2.748 1.00 0.00 H new ATOM 0 HA LYS A 58 10.482 12.164 5.150 1.00 0.00 H new ATOM 0 HB2 LYS A 58 9.369 12.237 2.319 1.00 0.00 H new ATOM 0 HB3 LYS A 58 8.776 13.241 3.628 1.00 0.00 H new ATOM 0 HG2 LYS A 58 11.651 13.253 2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 58 10.420 14.377 2.102 1.00 0.00 H new ATOM 0 HD2 LYS A 58 10.071 14.946 4.605 1.00 0.00 H new ATOM 0 HD3 LYS A 58 11.565 14.078 4.897 1.00 0.00 H new ATOM 0 HE2 LYS A 58 11.245 16.457 3.021 1.00 0.00 H new ATOM 0 HE3 LYS A 58 11.936 16.521 4.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 13.677 16.404 3.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 13.662 14.948 3.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 13.018 15.002 2.312 1.00 0.00 H new ATOM 872 N VAL A 59 8.561 9.845 3.811 1.00 0.00 N ATOM 873 CA VAL A 59 7.439 8.953 4.079 1.00 0.00 C ATOM 874 C VAL A 59 7.833 7.850 5.055 1.00 0.00 C ATOM 875 O VAL A 59 8.834 7.160 4.857 1.00 0.00 O ATOM 876 CB VAL A 59 6.910 8.312 2.782 1.00 0.00 C ATOM 877 CG1 VAL A 59 5.772 7.350 3.087 1.00 0.00 C ATOM 878 CG2 VAL A 59 6.465 9.385 1.801 1.00 0.00 C ATOM 0 H VAL A 59 9.046 9.661 2.933 1.00 0.00 H new ATOM 0 HA VAL A 59 6.651 9.561 4.523 1.00 0.00 H new ATOM 0 HB VAL A 59 7.719 7.745 2.321 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.411 6.907 2.159 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.129 6.562 3.750 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.959 7.890 3.571 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.094 8.914 0.890 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.671 9.982 2.250 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.310 10.029 1.558 1.00 0.00 H new ATOM 888 N HIS A 60 7.041 7.690 6.110 1.00 0.00 N ATOM 889 CA HIS A 60 7.307 6.669 7.118 1.00 0.00 C ATOM 890 C HIS A 60 6.281 5.542 7.033 1.00 0.00 C ATOM 891 O HIS A 60 5.110 5.731 7.363 1.00 0.00 O ATOM 892 CB HIS A 60 7.290 7.287 8.516 1.00 0.00 C ATOM 893 CG HIS A 60 8.042 6.486 9.533 1.00 0.00 C ATOM 894 ND1 HIS A 60 9.416 6.363 9.529 1.00 0.00 N ATOM 895 CD2 HIS A 60 7.605 5.765 10.594 1.00 0.00 C ATOM 896 CE1 HIS A 60 9.791 5.600 10.541 1.00 0.00 C ATOM 897 NE2 HIS A 60 8.711 5.226 11.203 1.00 0.00 N ATOM 0 H HIS A 60 6.210 8.254 6.290 1.00 0.00 H new ATOM 0 HA HIS A 60 8.295 6.251 6.926 1.00 0.00 H new ATOM 0 HB2 HIS A 60 7.716 8.289 8.467 1.00 0.00 H new ATOM 0 HB3 HIS A 60 6.256 7.396 8.844 1.00 0.00 H new ATOM 0 HD2 HIS A 60 6.578 5.638 10.903 1.00 0.00 H new ATOM 0 HE1 HIS A 60 10.807 5.329 10.785 1.00 0.00 H new ATOM 0 HE2 HIS A 60 8.700 4.633 12.033 1.00 0.00 H new ATOM 905 N ILE A 61 6.729 4.373 6.590 1.00 0.00 N ATOM 906 CA ILE A 61 5.851 3.218 6.462 1.00 0.00 C ATOM 907 C ILE A 61 5.752 2.454 7.779 1.00 0.00 C ATOM 908 O ILE A 61 6.719 1.835 8.222 1.00 0.00 O ATOM 909 CB ILE A 61 6.339 2.257 5.361 1.00 0.00 C ATOM 910 CG1 ILE A 61 6.412 2.985 4.017 1.00 0.00 C ATOM 911 CG2 ILE A 61 5.419 1.049 5.266 1.00 0.00 C ATOM 912 CD1 ILE A 61 7.114 2.190 2.938 1.00 0.00 C ATOM 0 H ILE A 61 7.696 4.201 6.314 1.00 0.00 H new ATOM 0 HA ILE A 61 4.867 3.600 6.190 1.00 0.00 H new ATOM 0 HB ILE A 61 7.339 1.908 5.620 1.00 0.00 H new ATOM 0 HG12 ILE A 61 5.401 3.220 3.685 1.00 0.00 H new ATOM 0 HG13 ILE A 61 6.931 3.934 4.154 1.00 0.00 H new ATOM 0 HG21 ILE A 61 5.777 0.380 4.484 1.00 0.00 H new ATOM 0 HG22 ILE A 61 5.412 0.521 6.220 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.408 1.379 5.026 1.00 0.00 H new ATOM 0 HD11 ILE A 61 7.129 2.766 2.013 1.00 0.00 H new ATOM 0 HD12 ILE A 61 8.137 1.977 3.250 1.00 0.00 H new ATOM 0 HD13 ILE A 61 6.583 1.253 2.773 1.00 0.00 H new ATOM 924 N GLU A 62 4.577 2.502 8.398 1.00 0.00 N ATOM 925 CA GLU A 62 4.353 1.814 9.665 1.00 0.00 C ATOM 926 C GLU A 62 3.405 0.632 9.481 1.00 0.00 C ATOM 927 O GLU A 62 2.430 0.715 8.732 1.00 0.00 O ATOM 928 CB GLU A 62 3.783 2.783 10.703 1.00 0.00 C ATOM 929 CG GLU A 62 3.918 2.289 12.134 1.00 0.00 C ATOM 930 CD GLU A 62 5.359 2.258 12.606 1.00 0.00 C ATOM 931 OE1 GLU A 62 5.954 3.343 12.769 1.00 0.00 O ATOM 932 OE2 GLU A 62 5.890 1.147 12.814 1.00 0.00 O ATOM 0 H GLU A 62 3.766 3.009 8.044 1.00 0.00 H new ATOM 0 HA GLU A 62 5.312 1.437 10.020 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.291 3.743 10.609 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.729 2.957 10.485 1.00 0.00 H new ATOM 0 HG2 GLU A 62 3.337 2.934 12.794 1.00 0.00 H new ATOM 0 HG3 GLU A 62 3.493 1.288 12.211 1.00 0.00 H new ATOM 939 N PHE A 63 3.697 -0.465 10.170 1.00 0.00 N ATOM 940 CA PHE A 63 2.872 -1.664 10.082 1.00 0.00 C ATOM 941 C PHE A 63 2.124 -1.907 11.390 1.00 0.00 C ATOM 942 O PHE A 63 2.735 -2.058 12.449 1.00 0.00 O ATOM 943 CB PHE A 63 3.737 -2.881 9.743 1.00 0.00 C ATOM 944 CG PHE A 63 3.882 -3.120 8.268 1.00 0.00 C ATOM 945 CD1 PHE A 63 2.786 -3.479 7.499 1.00 0.00 C ATOM 946 CD2 PHE A 63 5.114 -2.987 7.649 1.00 0.00 C ATOM 947 CE1 PHE A 63 2.917 -3.701 6.142 1.00 0.00 C ATOM 948 CE2 PHE A 63 5.251 -3.207 6.291 1.00 0.00 C ATOM 949 CZ PHE A 63 4.151 -3.564 5.537 1.00 0.00 C ATOM 0 H PHE A 63 4.498 -0.549 10.795 1.00 0.00 H new ATOM 0 HA PHE A 63 2.141 -1.514 9.288 1.00 0.00 H new ATOM 0 HB2 PHE A 63 4.726 -2.747 10.180 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.301 -3.767 10.206 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.818 -3.586 7.966 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.978 -2.708 8.234 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.055 -3.981 5.555 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.217 -3.100 5.821 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.255 -3.736 4.476 1.00 0.00 H new ATOM 959 N THR A 64 0.798 -1.943 11.309 1.00 0.00 N ATOM 960 CA THR A 64 -0.034 -2.165 12.484 1.00 0.00 C ATOM 961 C THR A 64 -0.247 -3.654 12.735 1.00 0.00 C ATOM 962 O THR A 64 0.186 -4.492 11.945 1.00 0.00 O ATOM 963 CB THR A 64 -1.406 -1.479 12.339 1.00 0.00 C ATOM 964 OG1 THR A 64 -1.995 -1.822 11.079 1.00 0.00 O ATOM 965 CG2 THR A 64 -1.269 0.032 12.447 1.00 0.00 C ATOM 0 H THR A 64 0.277 -1.821 10.441 1.00 0.00 H new ATOM 0 HA THR A 64 0.495 -1.729 13.332 1.00 0.00 H new ATOM 0 HB THR A 64 -2.050 -1.828 13.147 1.00 0.00 H new ATOM 0 HG1 THR A 64 -1.597 -1.273 10.372 1.00 0.00 H new ATOM 0 HG21 THR A 64 -2.250 0.495 12.342 1.00 0.00 H new ATOM 0 HG22 THR A 64 -0.848 0.291 13.419 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.610 0.395 11.658 1.00 0.00 H new ATOM 973 N GLU A 65 -0.918 -3.974 13.836 1.00 0.00 N ATOM 974 CA GLU A 65 -1.187 -5.363 14.190 1.00 0.00 C ATOM 975 C GLU A 65 -2.666 -5.694 14.005 1.00 0.00 C ATOM 976 O GLU A 65 -3.025 -6.562 13.211 1.00 0.00 O ATOM 977 CB GLU A 65 -0.768 -5.636 15.635 1.00 0.00 C ATOM 978 CG GLU A 65 0.734 -5.582 15.854 1.00 0.00 C ATOM 979 CD GLU A 65 1.148 -6.136 17.203 1.00 0.00 C ATOM 980 OE1 GLU A 65 0.658 -7.223 17.573 1.00 0.00 O ATOM 981 OE2 GLU A 65 1.963 -5.483 17.888 1.00 0.00 O ATOM 0 H GLU A 65 -1.285 -3.291 14.498 1.00 0.00 H new ATOM 0 HA GLU A 65 -0.603 -6.000 13.525 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.248 -4.907 16.287 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.135 -6.619 15.931 1.00 0.00 H new ATOM 0 HG2 GLU A 65 1.233 -6.146 15.066 1.00 0.00 H new ATOM 0 HG3 GLU A 65 1.073 -4.549 15.770 1.00 0.00 H new ATOM 988 N GLY A 66 -3.519 -4.994 14.747 1.00 0.00 N ATOM 989 CA GLY A 66 -4.949 -5.229 14.653 1.00 0.00 C ATOM 990 C GLY A 66 -5.603 -4.390 13.574 1.00 0.00 C ATOM 991 O GLY A 66 -6.548 -4.833 12.923 1.00 0.00 O ATOM 0 H GLY A 66 -3.246 -4.269 15.411 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -5.128 -6.284 14.447 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -5.415 -5.008 15.613 1.00 0.00 H new ATOM 995 N GLU A 67 -5.101 -3.174 13.385 1.00 0.00 N ATOM 996 CA GLU A 67 -5.645 -2.270 12.378 1.00 0.00 C ATOM 997 C GLU A 67 -5.603 -2.910 10.994 1.00 0.00 C ATOM 998 O GLU A 67 -6.318 -2.491 10.082 1.00 0.00 O ATOM 999 CB GLU A 67 -4.867 -0.953 12.368 1.00 0.00 C ATOM 1000 CG GLU A 67 -5.071 -0.115 13.619 1.00 0.00 C ATOM 1001 CD GLU A 67 -4.918 -0.922 14.893 1.00 0.00 C ATOM 1002 OE1 GLU A 67 -5.927 -1.492 15.360 1.00 0.00 O ATOM 1003 OE2 GLU A 67 -3.789 -0.984 15.424 1.00 0.00 O ATOM 0 H GLU A 67 -4.318 -2.792 13.916 1.00 0.00 H new ATOM 0 HA GLU A 67 -6.685 -2.066 12.634 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -3.805 -1.169 12.255 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -5.168 -0.370 11.497 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -4.352 0.704 13.624 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -6.065 0.333 13.594 1.00 0.00 H new ATOM 1010 N ASP A 68 -4.760 -3.925 10.843 1.00 0.00 N ATOM 1011 CA ASP A 68 -4.624 -4.624 9.570 1.00 0.00 C ATOM 1012 C ASP A 68 -4.490 -3.633 8.418 1.00 0.00 C ATOM 1013 O ASP A 68 -5.172 -3.751 7.401 1.00 0.00 O ATOM 1014 CB ASP A 68 -5.828 -5.538 9.335 1.00 0.00 C ATOM 1015 CG ASP A 68 -5.649 -6.906 9.966 1.00 0.00 C ATOM 1016 OD1 ASP A 68 -4.494 -7.372 10.050 1.00 0.00 O ATOM 1017 OD2 ASP A 68 -6.663 -7.508 10.374 1.00 0.00 O ATOM 0 H ASP A 68 -4.160 -4.283 11.586 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.719 -5.231 9.611 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.723 -5.067 9.743 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.989 -5.654 8.263 1.00 0.00 H new ATOM 1022 N LYS A 69 -3.607 -2.654 8.587 1.00 0.00 N ATOM 1023 CA LYS A 69 -3.382 -1.643 7.562 1.00 0.00 C ATOM 1024 C LYS A 69 -2.002 -1.010 7.716 1.00 0.00 C ATOM 1025 O LYS A 69 -1.348 -1.169 8.747 1.00 0.00 O ATOM 1026 CB LYS A 69 -4.462 -0.561 7.638 1.00 0.00 C ATOM 1027 CG LYS A 69 -4.268 0.412 8.789 1.00 0.00 C ATOM 1028 CD LYS A 69 -5.510 1.255 9.021 1.00 0.00 C ATOM 1029 CE LYS A 69 -5.289 2.284 10.120 1.00 0.00 C ATOM 1030 NZ LYS A 69 -6.338 3.341 10.108 1.00 0.00 N ATOM 0 H LYS A 69 -3.036 -2.540 9.424 1.00 0.00 H new ATOM 0 HA LYS A 69 -3.433 -2.131 6.589 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -4.474 -0.005 6.701 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -5.437 -1.039 7.737 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -4.027 -0.141 9.697 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -3.420 1.063 8.578 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -5.784 1.762 8.096 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -6.345 0.608 9.290 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -5.287 1.785 11.089 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -4.309 2.744 9.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -6.153 4.023 10.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -6.324 3.834 9.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -7.271 2.905 10.252 1.00 0.00 H new ATOM 1044 N ILE A 70 -1.567 -0.293 6.686 1.00 0.00 N ATOM 1045 CA ILE A 70 -0.266 0.366 6.709 1.00 0.00 C ATOM 1046 C ILE A 70 -0.418 1.877 6.852 1.00 0.00 C ATOM 1047 O ILE A 70 -0.919 2.551 5.951 1.00 0.00 O ATOM 1048 CB ILE A 70 0.542 0.060 5.434 1.00 0.00 C ATOM 1049 CG1 ILE A 70 0.784 -1.445 5.306 1.00 0.00 C ATOM 1050 CG2 ILE A 70 1.864 0.815 5.451 1.00 0.00 C ATOM 1051 CD1 ILE A 70 1.258 -1.866 3.933 1.00 0.00 C ATOM 0 H ILE A 70 -2.096 -0.153 5.825 1.00 0.00 H new ATOM 0 HA ILE A 70 0.272 -0.026 7.572 1.00 0.00 H new ATOM 0 HB ILE A 70 -0.033 0.391 4.569 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.524 -1.750 6.046 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -0.139 -1.975 5.541 1.00 0.00 H new ATOM 0 HG21 ILE A 70 2.424 0.589 4.544 1.00 0.00 H new ATOM 0 HG22 ILE A 70 1.670 1.887 5.500 1.00 0.00 H new ATOM 0 HG23 ILE A 70 2.445 0.511 6.321 1.00 0.00 H new ATOM 0 HD11 ILE A 70 1.409 -2.945 3.915 1.00 0.00 H new ATOM 0 HD12 ILE A 70 0.509 -1.592 3.190 1.00 0.00 H new ATOM 0 HD13 ILE A 70 2.198 -1.364 3.703 1.00 0.00 H new ATOM 1063 N THR A 71 0.021 2.404 7.991 1.00 0.00 N ATOM 1064 CA THR A 71 -0.064 3.836 8.253 1.00 0.00 C ATOM 1065 C THR A 71 1.152 4.570 7.701 1.00 0.00 C ATOM 1066 O THR A 71 2.294 4.216 8.001 1.00 0.00 O ATOM 1067 CB THR A 71 -0.183 4.125 9.761 1.00 0.00 C ATOM 1068 OG1 THR A 71 0.488 3.105 10.510 1.00 0.00 O ATOM 1069 CG2 THR A 71 -1.641 4.196 10.185 1.00 0.00 C ATOM 0 H THR A 71 0.439 1.861 8.747 1.00 0.00 H new ATOM 0 HA THR A 71 -0.961 4.196 7.749 1.00 0.00 H new ATOM 0 HB THR A 71 0.284 5.089 9.961 1.00 0.00 H new ATOM 0 HG1 THR A 71 0.409 3.297 11.468 1.00 0.00 H new ATOM 0 HG21 THR A 71 -1.699 4.401 11.254 1.00 0.00 H new ATOM 0 HG22 THR A 71 -2.142 4.993 9.635 1.00 0.00 H new ATOM 0 HG23 THR A 71 -2.129 3.245 9.971 1.00 0.00 H new ATOM 1077 N LEU A 72 0.903 5.592 6.891 1.00 0.00 N ATOM 1078 CA LEU A 72 1.980 6.377 6.296 1.00 0.00 C ATOM 1079 C LEU A 72 2.089 7.744 6.964 1.00 0.00 C ATOM 1080 O LEU A 72 1.113 8.260 7.506 1.00 0.00 O ATOM 1081 CB LEU A 72 1.743 6.549 4.794 1.00 0.00 C ATOM 1082 CG LEU A 72 1.968 5.305 3.934 1.00 0.00 C ATOM 1083 CD1 LEU A 72 3.452 4.987 3.833 1.00 0.00 C ATOM 1084 CD2 LEU A 72 1.203 4.118 4.501 1.00 0.00 C ATOM 0 H LEU A 72 -0.035 5.897 6.631 1.00 0.00 H new ATOM 0 HA LEU A 72 2.916 5.841 6.451 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.718 6.889 4.644 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.398 7.341 4.431 1.00 0.00 H new ATOM 0 HG LEU A 72 1.592 5.508 2.931 1.00 0.00 H new ATOM 0 HD11 LEU A 72 3.593 4.099 3.217 1.00 0.00 H new ATOM 0 HD12 LEU A 72 3.975 5.829 3.380 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.854 4.805 4.830 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.375 3.242 3.876 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.548 3.914 5.515 1.00 0.00 H new ATOM 0 HD23 LEU A 72 0.137 4.347 4.519 1.00 0.00 H new ATOM 1096 N GLU A 73 3.285 8.325 6.918 1.00 0.00 N ATOM 1097 CA GLU A 73 3.521 9.633 7.517 1.00 0.00 C ATOM 1098 C GLU A 73 4.525 10.436 6.695 1.00 0.00 C ATOM 1099 O GLU A 73 5.631 9.975 6.423 1.00 0.00 O ATOM 1100 CB GLU A 73 4.030 9.477 8.951 1.00 0.00 C ATOM 1101 CG GLU A 73 2.930 9.198 9.962 1.00 0.00 C ATOM 1102 CD GLU A 73 3.461 9.037 11.373 1.00 0.00 C ATOM 1103 OE1 GLU A 73 4.443 8.288 11.555 1.00 0.00 O ATOM 1104 OE2 GLU A 73 2.894 9.658 12.296 1.00 0.00 O ATOM 0 H GLU A 73 4.104 7.911 6.473 1.00 0.00 H new ATOM 0 HA GLU A 73 2.574 10.173 7.531 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.756 8.664 8.983 1.00 0.00 H new ATOM 0 HB3 GLU A 73 4.556 10.386 9.241 1.00 0.00 H new ATOM 0 HG2 GLU A 73 2.207 10.013 9.941 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.397 8.292 9.673 1.00 0.00 H new ATOM 1111 N GLY A 74 4.127 11.642 6.300 1.00 0.00 N ATOM 1112 CA GLY A 74 5.002 12.490 5.511 1.00 0.00 C ATOM 1113 C GLY A 74 4.234 13.430 4.604 1.00 0.00 C ATOM 1114 O GLY A 74 3.025 13.614 4.745 1.00 0.00 O ATOM 0 H GLY A 74 3.215 12.047 6.512 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.637 13.072 6.178 1.00 0.00 H new ATOM 0 HA3 GLY A 74 5.661 11.866 4.908 1.00 0.00 H new ATOM 1118 N PRO A 75 4.944 14.048 3.647 1.00 0.00 N ATOM 1119 CA PRO A 75 4.342 14.986 2.695 1.00 0.00 C ATOM 1120 C PRO A 75 3.421 14.289 1.699 1.00 0.00 C ATOM 1121 O PRO A 75 3.816 13.328 1.039 1.00 0.00 O ATOM 1122 CB PRO A 75 5.552 15.586 1.976 1.00 0.00 C ATOM 1123 CG PRO A 75 6.617 14.551 2.097 1.00 0.00 C ATOM 1124 CD PRO A 75 6.389 13.876 3.422 1.00 0.00 C ATOM 0 HA PRO A 75 3.715 15.726 3.192 1.00 0.00 H new ATOM 0 HB2 PRO A 75 5.325 15.801 0.932 1.00 0.00 H new ATOM 0 HB3 PRO A 75 5.859 16.526 2.435 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.559 13.834 1.278 1.00 0.00 H new ATOM 0 HG3 PRO A 75 7.608 15.004 2.055 1.00 0.00 H new ATOM 0 HD2 PRO A 75 6.668 12.823 3.390 1.00 0.00 H new ATOM 0 HD3 PRO A 75 6.977 14.338 4.215 1.00 0.00 H new ATOM 1132 N THR A 76 2.190 14.781 1.594 1.00 0.00 N ATOM 1133 CA THR A 76 1.212 14.205 0.680 1.00 0.00 C ATOM 1134 C THR A 76 1.843 13.892 -0.672 1.00 0.00 C ATOM 1135 O THR A 76 1.432 12.956 -1.357 1.00 0.00 O ATOM 1136 CB THR A 76 0.016 15.151 0.468 1.00 0.00 C ATOM 1137 OG1 THR A 76 -0.922 14.561 -0.438 1.00 0.00 O ATOM 1138 CG2 THR A 76 0.478 16.495 -0.076 1.00 0.00 C ATOM 0 H THR A 76 1.847 15.577 2.131 1.00 0.00 H new ATOM 0 HA THR A 76 0.858 13.281 1.137 1.00 0.00 H new ATOM 0 HB THR A 76 -0.465 15.313 1.433 1.00 0.00 H new ATOM 0 HG1 THR A 76 -1.680 15.169 -0.566 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.385 17.146 -0.218 1.00 0.00 H new ATOM 0 HG22 THR A 76 1.168 16.956 0.631 1.00 0.00 H new ATOM 0 HG23 THR A 76 0.982 16.347 -1.031 1.00 0.00 H new ATOM 1146 N GLU A 77 2.844 14.680 -1.050 1.00 0.00 N ATOM 1147 CA GLU A 77 3.531 14.485 -2.322 1.00 0.00 C ATOM 1148 C GLU A 77 4.135 13.087 -2.405 1.00 0.00 C ATOM 1149 O GLU A 77 3.786 12.299 -3.285 1.00 0.00 O ATOM 1150 CB GLU A 77 4.627 15.538 -2.502 1.00 0.00 C ATOM 1151 CG GLU A 77 5.494 15.311 -3.728 1.00 0.00 C ATOM 1152 CD GLU A 77 6.171 16.580 -4.208 1.00 0.00 C ATOM 1153 OE1 GLU A 77 7.197 16.966 -3.609 1.00 0.00 O ATOM 1154 OE2 GLU A 77 5.676 17.186 -5.180 1.00 0.00 O ATOM 0 H GLU A 77 3.197 15.459 -0.494 1.00 0.00 H new ATOM 0 HA GLU A 77 2.798 14.593 -3.122 1.00 0.00 H new ATOM 0 HB2 GLU A 77 4.165 16.523 -2.572 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.261 15.545 -1.615 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.253 14.564 -3.498 1.00 0.00 H new ATOM 0 HG3 GLU A 77 4.880 14.905 -4.532 1.00 0.00 H new ATOM 1161 N ASP A 78 5.044 12.786 -1.484 1.00 0.00 N ATOM 1162 CA ASP A 78 5.697 11.483 -1.452 1.00 0.00 C ATOM 1163 C ASP A 78 4.731 10.402 -0.979 1.00 0.00 C ATOM 1164 O ASP A 78 4.650 9.325 -1.570 1.00 0.00 O ATOM 1165 CB ASP A 78 6.922 11.525 -0.535 1.00 0.00 C ATOM 1166 CG ASP A 78 7.921 12.586 -0.955 1.00 0.00 C ATOM 1167 OD1 ASP A 78 7.954 12.930 -2.154 1.00 0.00 O ATOM 1168 OD2 ASP A 78 8.671 13.070 -0.082 1.00 0.00 O ATOM 0 H ASP A 78 5.345 13.427 -0.750 1.00 0.00 H new ATOM 0 HA ASP A 78 6.018 11.241 -2.465 1.00 0.00 H new ATOM 0 HB2 ASP A 78 6.600 11.717 0.488 1.00 0.00 H new ATOM 0 HB3 ASP A 78 7.409 10.550 -0.538 1.00 0.00 H new ATOM 1173 N VAL A 79 3.999 10.695 0.091 1.00 0.00 N ATOM 1174 CA VAL A 79 3.037 9.749 0.643 1.00 0.00 C ATOM 1175 C VAL A 79 2.183 9.129 -0.456 1.00 0.00 C ATOM 1176 O VAL A 79 1.936 7.923 -0.459 1.00 0.00 O ATOM 1177 CB VAL A 79 2.115 10.424 1.676 1.00 0.00 C ATOM 1178 CG1 VAL A 79 1.046 9.453 2.153 1.00 0.00 C ATOM 1179 CG2 VAL A 79 2.926 10.955 2.847 1.00 0.00 C ATOM 0 H VAL A 79 4.054 11.581 0.593 1.00 0.00 H new ATOM 0 HA VAL A 79 3.612 8.966 1.137 1.00 0.00 H new ATOM 0 HB VAL A 79 1.617 11.267 1.197 1.00 0.00 H new ATOM 0 HG11 VAL A 79 0.404 9.948 2.882 1.00 0.00 H new ATOM 0 HG12 VAL A 79 0.446 9.127 1.304 1.00 0.00 H new ATOM 0 HG13 VAL A 79 1.521 8.588 2.616 1.00 0.00 H new ATOM 0 HG21 VAL A 79 2.258 11.429 3.567 1.00 0.00 H new ATOM 0 HG22 VAL A 79 3.453 10.131 3.328 1.00 0.00 H new ATOM 0 HG23 VAL A 79 3.649 11.687 2.487 1.00 0.00 H new ATOM 1189 N SER A 80 1.735 9.961 -1.391 1.00 0.00 N ATOM 1190 CA SER A 80 0.905 9.495 -2.495 1.00 0.00 C ATOM 1191 C SER A 80 1.643 8.449 -3.325 1.00 0.00 C ATOM 1192 O SER A 80 1.091 7.399 -3.653 1.00 0.00 O ATOM 1193 CB SER A 80 0.494 10.672 -3.383 1.00 0.00 C ATOM 1194 OG SER A 80 -0.212 10.224 -4.528 1.00 0.00 O ATOM 0 H SER A 80 1.933 10.961 -1.406 1.00 0.00 H new ATOM 0 HA SER A 80 0.010 9.035 -2.076 1.00 0.00 H new ATOM 0 HB2 SER A 80 -0.130 11.361 -2.814 1.00 0.00 H new ATOM 0 HB3 SER A 80 1.381 11.226 -3.692 1.00 0.00 H new ATOM 0 HG SER A 80 -0.465 10.994 -5.078 1.00 0.00 H new ATOM 1200 N VAL A 81 2.894 8.746 -3.663 1.00 0.00 N ATOM 1201 CA VAL A 81 3.709 7.832 -4.453 1.00 0.00 C ATOM 1202 C VAL A 81 3.975 6.536 -3.696 1.00 0.00 C ATOM 1203 O VAL A 81 3.748 5.443 -4.214 1.00 0.00 O ATOM 1204 CB VAL A 81 5.056 8.472 -4.840 1.00 0.00 C ATOM 1205 CG1 VAL A 81 5.910 7.487 -5.624 1.00 0.00 C ATOM 1206 CG2 VAL A 81 4.828 9.747 -5.639 1.00 0.00 C ATOM 0 H VAL A 81 3.365 9.612 -3.402 1.00 0.00 H new ATOM 0 HA VAL A 81 3.146 7.611 -5.359 1.00 0.00 H new ATOM 0 HB VAL A 81 5.591 8.732 -3.927 1.00 0.00 H new ATOM 0 HG11 VAL A 81 6.857 7.957 -5.889 1.00 0.00 H new ATOM 0 HG12 VAL A 81 6.101 6.604 -5.013 1.00 0.00 H new ATOM 0 HG13 VAL A 81 5.385 7.193 -6.533 1.00 0.00 H new ATOM 0 HG21 VAL A 81 5.789 10.187 -5.905 1.00 0.00 H new ATOM 0 HG22 VAL A 81 4.273 9.513 -6.547 1.00 0.00 H new ATOM 0 HG23 VAL A 81 4.258 10.456 -5.038 1.00 0.00 H new ATOM 1216 N ALA A 82 4.457 6.665 -2.463 1.00 0.00 N ATOM 1217 CA ALA A 82 4.752 5.504 -1.633 1.00 0.00 C ATOM 1218 C ALA A 82 3.501 4.663 -1.403 1.00 0.00 C ATOM 1219 O ALA A 82 3.471 3.478 -1.733 1.00 0.00 O ATOM 1220 CB ALA A 82 5.346 5.945 -0.303 1.00 0.00 C ATOM 0 H ALA A 82 4.651 7.562 -2.018 1.00 0.00 H new ATOM 0 HA ALA A 82 5.481 4.887 -2.158 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.562 5.068 0.308 1.00 0.00 H new ATOM 0 HB2 ALA A 82 6.268 6.498 -0.482 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.634 6.585 0.219 1.00 0.00 H new ATOM 1226 N GLN A 83 2.472 5.283 -0.833 1.00 0.00 N ATOM 1227 CA GLN A 83 1.220 4.589 -0.558 1.00 0.00 C ATOM 1228 C GLN A 83 0.735 3.832 -1.790 1.00 0.00 C ATOM 1229 O GLN A 83 0.128 2.767 -1.677 1.00 0.00 O ATOM 1230 CB GLN A 83 0.151 5.583 -0.101 1.00 0.00 C ATOM 1231 CG GLN A 83 -0.478 6.367 -1.242 1.00 0.00 C ATOM 1232 CD GLN A 83 -1.752 7.077 -0.829 1.00 0.00 C ATOM 1233 OE1 GLN A 83 -1.711 8.132 -0.196 1.00 0.00 O ATOM 1234 NE2 GLN A 83 -2.894 6.501 -1.188 1.00 0.00 N ATOM 0 H GLN A 83 2.481 6.264 -0.553 1.00 0.00 H new ATOM 0 HA GLN A 83 1.401 3.869 0.240 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -0.631 5.043 0.432 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.596 6.282 0.607 1.00 0.00 H new ATOM 0 HG2 GLN A 83 0.238 7.100 -1.612 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.696 5.689 -2.067 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -2.881 5.626 -1.712 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -3.784 6.934 -0.939 1.00 0.00 H new ATOM 1243 N GLU A 84 1.006 4.390 -2.966 1.00 0.00 N ATOM 1244 CA GLU A 84 0.595 3.768 -4.219 1.00 0.00 C ATOM 1245 C GLU A 84 1.466 2.556 -4.536 1.00 0.00 C ATOM 1246 O GLU A 84 0.972 1.527 -4.995 1.00 0.00 O ATOM 1247 CB GLU A 84 0.671 4.778 -5.366 1.00 0.00 C ATOM 1248 CG GLU A 84 -0.254 4.453 -6.527 1.00 0.00 C ATOM 1249 CD GLU A 84 0.045 5.283 -7.760 1.00 0.00 C ATOM 1250 OE1 GLU A 84 1.231 5.383 -8.135 1.00 0.00 O ATOM 1251 OE2 GLU A 84 -0.910 5.831 -8.350 1.00 0.00 O ATOM 0 H GLU A 84 1.508 5.271 -3.077 1.00 0.00 H new ATOM 0 HA GLU A 84 -0.436 3.434 -4.107 1.00 0.00 H new ATOM 0 HB2 GLU A 84 0.425 5.769 -4.983 1.00 0.00 H new ATOM 0 HB3 GLU A 84 1.697 4.823 -5.732 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -0.163 3.395 -6.774 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -1.287 4.621 -6.222 1.00 0.00 H new ATOM 1258 N GLN A 85 2.766 2.687 -4.287 1.00 0.00 N ATOM 1259 CA GLN A 85 3.706 1.604 -4.546 1.00 0.00 C ATOM 1260 C GLN A 85 3.341 0.362 -3.740 1.00 0.00 C ATOM 1261 O GLN A 85 3.500 -0.765 -4.211 1.00 0.00 O ATOM 1262 CB GLN A 85 5.131 2.045 -4.210 1.00 0.00 C ATOM 1263 CG GLN A 85 5.753 2.948 -5.263 1.00 0.00 C ATOM 1264 CD GLN A 85 7.256 3.068 -5.114 1.00 0.00 C ATOM 1265 OE1 GLN A 85 7.742 4.296 -4.976 1.00 0.00 O flip ATOM 1266 NE2 GLN A 85 7.975 2.068 -5.124 1.00 0.00 N flip ATOM 0 H GLN A 85 3.191 3.533 -3.906 1.00 0.00 H new ATOM 0 HA GLN A 85 3.652 1.355 -5.606 1.00 0.00 H new ATOM 0 HB2 GLN A 85 5.125 2.567 -3.253 1.00 0.00 H new ATOM 0 HB3 GLN A 85 5.756 1.161 -4.086 1.00 0.00 H new ATOM 0 HG2 GLN A 85 5.520 2.558 -6.254 1.00 0.00 H new ATOM 0 HG3 GLN A 85 5.305 3.939 -5.197 1.00 0.00 H new ATOM 0 HE21 GLN A 85 7.560 1.143 -5.232 1.00 0.00 H new ATOM 0 HE22 GLN A 85 8.985 2.165 -5.024 1.00 0.00 H new ATOM 1275 N ILE A 86 2.853 0.575 -2.522 1.00 0.00 N ATOM 1276 CA ILE A 86 2.467 -0.527 -1.651 1.00 0.00 C ATOM 1277 C ILE A 86 1.136 -1.131 -2.086 1.00 0.00 C ATOM 1278 O ILE A 86 0.890 -2.321 -1.890 1.00 0.00 O ATOM 1279 CB ILE A 86 2.356 -0.073 -0.183 1.00 0.00 C ATOM 1280 CG1 ILE A 86 3.668 0.567 0.276 1.00 0.00 C ATOM 1281 CG2 ILE A 86 1.994 -1.250 0.709 1.00 0.00 C ATOM 1282 CD1 ILE A 86 3.560 1.280 1.606 1.00 0.00 C ATOM 0 H ILE A 86 2.716 1.501 -2.117 1.00 0.00 H new ATOM 0 HA ILE A 86 3.250 -1.281 -1.731 1.00 0.00 H new ATOM 0 HB ILE A 86 1.564 0.672 -0.107 1.00 0.00 H new ATOM 0 HG12 ILE A 86 4.434 -0.205 0.348 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.001 1.277 -0.481 1.00 0.00 H new ATOM 0 HG21 ILE A 86 1.919 -0.913 1.743 1.00 0.00 H new ATOM 0 HG22 ILE A 86 1.037 -1.666 0.393 1.00 0.00 H new ATOM 0 HG23 ILE A 86 2.766 -2.016 0.632 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.527 1.709 1.868 1.00 0.00 H new ATOM 0 HD12 ILE A 86 2.818 2.075 1.533 1.00 0.00 H new ATOM 0 HD13 ILE A 86 3.257 0.570 2.376 1.00 0.00 H new ATOM 1294 N GLU A 87 0.282 -0.303 -2.679 1.00 0.00 N ATOM 1295 CA GLU A 87 -1.023 -0.756 -3.143 1.00 0.00 C ATOM 1296 C GLU A 87 -0.876 -1.804 -4.244 1.00 0.00 C ATOM 1297 O GLU A 87 -1.779 -2.606 -4.476 1.00 0.00 O ATOM 1298 CB GLU A 87 -1.846 0.427 -3.658 1.00 0.00 C ATOM 1299 CG GLU A 87 -2.548 1.205 -2.557 1.00 0.00 C ATOM 1300 CD GLU A 87 -3.803 1.904 -3.045 1.00 0.00 C ATOM 1301 OE1 GLU A 87 -4.870 1.256 -3.072 1.00 0.00 O ATOM 1302 OE2 GLU A 87 -3.716 3.098 -3.398 1.00 0.00 O ATOM 0 H GLU A 87 0.471 0.685 -2.849 1.00 0.00 H new ATOM 0 HA GLU A 87 -1.542 -1.210 -2.299 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -1.191 1.103 -4.208 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -2.591 0.061 -4.364 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -2.808 0.525 -1.746 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -1.861 1.945 -2.146 1.00 0.00 H new ATOM 1309 N GLY A 88 0.270 -1.787 -4.918 1.00 0.00 N ATOM 1310 CA GLY A 88 0.515 -2.740 -5.986 1.00 0.00 C ATOM 1311 C GLY A 88 1.047 -4.062 -5.473 1.00 0.00 C ATOM 1312 O GLY A 88 0.506 -5.122 -5.789 1.00 0.00 O ATOM 0 H GLY A 88 1.032 -1.132 -4.744 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.411 -2.913 -6.534 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.228 -2.314 -6.692 1.00 0.00 H new ATOM 1316 N MET A 89 2.113 -4.002 -4.681 1.00 0.00 N ATOM 1317 CA MET A 89 2.719 -5.205 -4.123 1.00 0.00 C ATOM 1318 C MET A 89 1.735 -5.941 -3.220 1.00 0.00 C ATOM 1319 O MET A 89 1.810 -7.161 -3.066 1.00 0.00 O ATOM 1320 CB MET A 89 3.982 -4.849 -3.337 1.00 0.00 C ATOM 1321 CG MET A 89 3.741 -3.847 -2.220 1.00 0.00 C ATOM 1322 SD MET A 89 5.252 -3.014 -1.695 1.00 0.00 S ATOM 1323 CE MET A 89 5.364 -3.557 0.007 1.00 0.00 C ATOM 0 H MET A 89 2.575 -3.133 -4.411 1.00 0.00 H new ATOM 0 HA MET A 89 2.988 -5.862 -4.950 1.00 0.00 H new ATOM 0 HB2 MET A 89 4.404 -5.760 -2.912 1.00 0.00 H new ATOM 0 HB3 MET A 89 4.725 -4.443 -4.024 1.00 0.00 H new ATOM 0 HG2 MET A 89 3.018 -3.103 -2.555 1.00 0.00 H new ATOM 0 HG3 MET A 89 3.298 -4.360 -1.366 1.00 0.00 H new ATOM 0 HE1 MET A 89 6.024 -2.888 0.560 1.00 0.00 H new ATOM 0 HE2 MET A 89 4.372 -3.543 0.459 1.00 0.00 H new ATOM 0 HE3 MET A 89 5.764 -4.571 0.040 1.00 0.00 H new ATOM 1333 N VAL A 90 0.813 -5.193 -2.622 1.00 0.00 N ATOM 1334 CA VAL A 90 -0.187 -5.775 -1.734 1.00 0.00 C ATOM 1335 C VAL A 90 -1.221 -6.573 -2.519 1.00 0.00 C ATOM 1336 O VAL A 90 -1.554 -7.702 -2.159 1.00 0.00 O ATOM 1337 CB VAL A 90 -0.907 -4.689 -0.912 1.00 0.00 C ATOM 1338 CG1 VAL A 90 -2.174 -5.248 -0.283 1.00 0.00 C ATOM 1339 CG2 VAL A 90 0.021 -4.123 0.152 1.00 0.00 C ATOM 0 H VAL A 90 0.738 -4.182 -2.736 1.00 0.00 H new ATOM 0 HA VAL A 90 0.343 -6.443 -1.055 1.00 0.00 H new ATOM 0 HB VAL A 90 -1.190 -3.878 -1.583 1.00 0.00 H new ATOM 0 HG11 VAL A 90 -2.669 -4.467 0.294 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -2.844 -5.601 -1.067 1.00 0.00 H new ATOM 0 HG13 VAL A 90 -1.918 -6.078 0.376 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -0.504 -3.357 0.723 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.337 -4.923 0.822 1.00 0.00 H new ATOM 0 HG23 VAL A 90 0.896 -3.683 -0.326 1.00 0.00 H new ATOM 1349 N LYS A 91 -1.727 -5.979 -3.595 1.00 0.00 N ATOM 1350 CA LYS A 91 -2.723 -6.633 -4.433 1.00 0.00 C ATOM 1351 C LYS A 91 -2.149 -7.890 -5.080 1.00 0.00 C ATOM 1352 O LYS A 91 -2.788 -8.943 -5.090 1.00 0.00 O ATOM 1353 CB LYS A 91 -3.220 -5.672 -5.515 1.00 0.00 C ATOM 1354 CG LYS A 91 -4.541 -6.089 -6.140 1.00 0.00 C ATOM 1355 CD LYS A 91 -4.937 -5.165 -7.278 1.00 0.00 C ATOM 1356 CE LYS A 91 -6.289 -5.544 -7.861 1.00 0.00 C ATOM 1357 NZ LYS A 91 -6.636 -4.711 -9.045 1.00 0.00 N ATOM 0 H LYS A 91 -1.463 -5.044 -3.907 1.00 0.00 H new ATOM 0 HA LYS A 91 -3.561 -6.922 -3.799 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -3.330 -4.677 -5.083 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -2.465 -5.598 -6.298 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -4.462 -7.111 -6.511 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -5.321 -6.085 -5.379 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -4.971 -4.137 -6.918 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -4.179 -5.204 -8.060 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -6.279 -6.596 -8.147 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -7.059 -5.429 -7.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -7.565 -5.000 -9.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -6.671 -3.710 -8.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -5.915 -4.840 -9.784 1.00 0.00 H new ATOM 1371 N ASP A 92 -0.940 -7.774 -5.618 1.00 0.00 N ATOM 1372 CA ASP A 92 -0.279 -8.901 -6.265 1.00 0.00 C ATOM 1373 C ASP A 92 -0.144 -10.076 -5.302 1.00 0.00 C ATOM 1374 O ASP A 92 -0.412 -11.223 -5.664 1.00 0.00 O ATOM 1375 CB ASP A 92 1.101 -8.485 -6.778 1.00 0.00 C ATOM 1376 CG ASP A 92 1.684 -9.490 -7.751 1.00 0.00 C ATOM 1377 OD1 ASP A 92 2.244 -10.507 -7.289 1.00 0.00 O ATOM 1378 OD2 ASP A 92 1.581 -9.260 -8.974 1.00 0.00 O ATOM 0 H ASP A 92 -0.398 -6.910 -5.619 1.00 0.00 H new ATOM 0 HA ASP A 92 -0.892 -9.214 -7.110 1.00 0.00 H new ATOM 0 HB2 ASP A 92 1.026 -7.513 -7.265 1.00 0.00 H new ATOM 0 HB3 ASP A 92 1.779 -8.366 -5.933 1.00 0.00 H new ATOM 1383 N LEU A 93 0.273 -9.785 -4.075 1.00 0.00 N ATOM 1384 CA LEU A 93 0.445 -10.818 -3.060 1.00 0.00 C ATOM 1385 C LEU A 93 -0.870 -11.544 -2.794 1.00 0.00 C ATOM 1386 O LEU A 93 -0.897 -12.768 -2.654 1.00 0.00 O ATOM 1387 CB LEU A 93 0.972 -10.202 -1.762 1.00 0.00 C ATOM 1388 CG LEU A 93 2.413 -9.691 -1.798 1.00 0.00 C ATOM 1389 CD1 LEU A 93 2.640 -8.659 -0.704 1.00 0.00 C ATOM 1390 CD2 LEU A 93 3.393 -10.845 -1.658 1.00 0.00 C ATOM 0 H LEU A 93 0.498 -8.842 -3.759 1.00 0.00 H new ATOM 0 HA LEU A 93 1.170 -11.542 -3.432 1.00 0.00 H new ATOM 0 HB2 LEU A 93 0.320 -9.373 -1.486 1.00 0.00 H new ATOM 0 HB3 LEU A 93 0.892 -10.947 -0.971 1.00 0.00 H new ATOM 0 HG LEU A 93 2.584 -9.212 -2.762 1.00 0.00 H new ATOM 0 HD11 LEU A 93 3.671 -8.306 -0.745 1.00 0.00 H new ATOM 0 HD12 LEU A 93 1.963 -7.818 -0.851 1.00 0.00 H new ATOM 0 HD13 LEU A 93 2.450 -9.112 0.269 1.00 0.00 H new ATOM 0 HD21 LEU A 93 4.413 -10.462 -1.686 1.00 0.00 H new ATOM 0 HD22 LEU A 93 3.223 -11.354 -0.709 1.00 0.00 H new ATOM 0 HD23 LEU A 93 3.247 -11.548 -2.478 1.00 0.00 H new ATOM 1402 N ILE A 94 -1.957 -10.783 -2.728 1.00 0.00 N ATOM 1403 CA ILE A 94 -3.275 -11.355 -2.483 1.00 0.00 C ATOM 1404 C ILE A 94 -3.763 -12.150 -3.690 1.00 0.00 C ATOM 1405 O ILE A 94 -4.335 -13.229 -3.545 1.00 0.00 O ATOM 1406 CB ILE A 94 -4.309 -10.264 -2.148 1.00 0.00 C ATOM 1407 CG1 ILE A 94 -3.900 -9.514 -0.879 1.00 0.00 C ATOM 1408 CG2 ILE A 94 -5.692 -10.878 -1.985 1.00 0.00 C ATOM 1409 CD1 ILE A 94 -4.615 -8.194 -0.700 1.00 0.00 C ATOM 0 H ILE A 94 -1.951 -9.769 -2.841 1.00 0.00 H new ATOM 0 HA ILE A 94 -3.175 -12.023 -1.628 1.00 0.00 H new ATOM 0 HB ILE A 94 -4.343 -9.552 -2.972 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -4.099 -10.146 -0.013 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -2.825 -9.335 -0.903 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.412 -10.095 -1.748 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.983 -11.370 -2.913 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -5.673 -11.609 -1.177 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -4.275 -7.718 0.220 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -4.396 -7.544 -1.547 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -5.690 -8.367 -0.644 1.00 0.00 H new ATOM 1421 N ASN A 95 -3.530 -11.608 -4.881 1.00 0.00 N ATOM 1422 CA ASN A 95 -3.945 -12.267 -6.114 1.00 0.00 C ATOM 1423 C ASN A 95 -3.424 -13.700 -6.168 1.00 0.00 C ATOM 1424 O ASN A 95 -4.142 -14.618 -6.564 1.00 0.00 O ATOM 1425 CB ASN A 95 -3.442 -11.484 -7.329 1.00 0.00 C ATOM 1426 CG ASN A 95 -4.395 -10.379 -7.740 1.00 0.00 C ATOM 1427 OD1 ASN A 95 -5.555 -10.359 -7.328 1.00 0.00 O ATOM 1428 ND2 ASN A 95 -3.909 -9.451 -8.556 1.00 0.00 N ATOM 0 H ASN A 95 -3.056 -10.715 -5.018 1.00 0.00 H new ATOM 0 HA ASN A 95 -5.034 -12.295 -6.132 1.00 0.00 H new ATOM 0 HB2 ASN A 95 -2.467 -11.053 -7.102 1.00 0.00 H new ATOM 0 HB3 ASN A 95 -3.301 -12.168 -8.166 1.00 0.00 H new ATOM 0 HD21 ASN A 95 -4.504 -8.682 -8.866 1.00 0.00 H new ATOM 0 HD22 ASN A 95 -2.941 -9.507 -8.873 1.00 0.00 H new