USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 339 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 44 CYS SG : rot -126:sc= 0.55 USER MOD Set 1.2: A 46 ASN : amide:sc= -1.1 K(o=-9.5,f=-8.6) USER MOD Set 1.3: A 47 HIS : no HE2:sc= -8.13! C(o=-9.5!,f=-9.9!) USER MOD Set 1.4: A 64 CYS SG : rot 165:sc= 0.0907 USER MOD Set 1.5: A 67 CYS SG : rot -74:sc= -0.957 USER MOD Set 2.1: A 31 CYS SG : rot -129:sc= 0.0575 USER MOD Set 2.2: A 34 CYS SG : rot 91:sc= 1.47 USER MOD Set 2.3: A 50 CYS SG : rot -85:sc= -0.0322 USER MOD Set 2.4: A 53 CYS SG : rot -75:sc= -1.88 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 32 LYS NZ :NH3+ 154:sc= -0.0489 (180deg=-0.974) USER MOD Single : A 33 SER OG : rot -150:sc= 0.0118 USER MOD Single : A 38 ASN : amide:sc= -4.19 K(o=-4.2,f=-6.9!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -0.839 K(o=-0.84,f=-5.1!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.025 K(o=-0.025,f=-1.7!) USER MOD Single : A 55 THR OG1 : rot -146:sc= -1.16 USER MOD Single : A 59 SER OG : rot 179:sc= -5.6! USER MOD Single : A 61 SER OG : rot 160:sc= -0.0445 USER MOD Single : A 62 ASN : amide:sc= -0.858 K(o=-0.86,f=-3.9!) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 MET CE :methyl -108:sc= -0.0545 (180deg=-0.345) USER MOD ----------------------------------------------------------------- ATOM 412 N GLN A 29 4.503 -12.089 -3.173 1.00 0.00 N ATOM 413 CA GLN A 29 4.927 -11.070 -2.170 1.00 0.00 C ATOM 414 C GLN A 29 6.389 -10.680 -2.411 1.00 0.00 C ATOM 415 O GLN A 29 7.231 -10.806 -1.543 1.00 0.00 O ATOM 416 CB GLN A 29 4.753 -11.745 -0.809 1.00 0.00 C ATOM 417 CG GLN A 29 5.018 -10.729 0.309 1.00 0.00 C ATOM 418 CD GLN A 29 4.709 -11.364 1.667 1.00 0.00 C ATOM 419 OE1 GLN A 29 3.998 -12.347 1.746 1.00 0.00 O ATOM 420 NE2 GLN A 29 5.216 -10.838 2.746 1.00 0.00 N ATOM 0 HA GLN A 29 4.341 -10.153 -2.233 1.00 0.00 H new ATOM 0 HB2 GLN A 29 3.744 -12.146 -0.717 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.440 -12.587 -0.719 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.057 -10.402 0.278 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.401 -9.843 0.162 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.813 -10.013 2.680 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.016 -11.251 3.657 1.00 0.00 H new ATOM 429 N PHE A 30 6.683 -10.198 -3.587 1.00 0.00 N ATOM 430 CA PHE A 30 8.076 -9.775 -3.911 1.00 0.00 C ATOM 431 C PHE A 30 8.075 -8.294 -4.280 1.00 0.00 C ATOM 432 O PHE A 30 7.253 -7.852 -5.061 1.00 0.00 O ATOM 433 CB PHE A 30 8.484 -10.625 -5.116 1.00 0.00 C ATOM 434 CG PHE A 30 8.833 -12.017 -4.653 1.00 0.00 C ATOM 435 CD1 PHE A 30 7.832 -12.986 -4.526 1.00 0.00 C ATOM 436 CD2 PHE A 30 10.163 -12.338 -4.352 1.00 0.00 C ATOM 437 CE1 PHE A 30 8.159 -14.277 -4.095 1.00 0.00 C ATOM 438 CE2 PHE A 30 10.490 -13.628 -3.922 1.00 0.00 C ATOM 439 CZ PHE A 30 9.488 -14.598 -3.792 1.00 0.00 C ATOM 0 H PHE A 30 6.011 -10.078 -4.345 1.00 0.00 H new ATOM 0 HA PHE A 30 8.763 -9.910 -3.076 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.670 -10.664 -5.840 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.338 -10.173 -5.621 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.807 -12.738 -4.760 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.935 -11.590 -4.452 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.387 -15.025 -3.996 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.515 -13.876 -3.690 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.740 -15.594 -3.458 1.00 0.00 H new ATOM 449 N CYS A 31 8.979 -7.522 -3.731 1.00 0.00 N ATOM 450 CA CYS A 31 9.004 -6.071 -4.067 1.00 0.00 C ATOM 451 C CYS A 31 9.603 -5.880 -5.456 1.00 0.00 C ATOM 452 O CYS A 31 10.753 -6.184 -5.692 1.00 0.00 O ATOM 453 CB CYS A 31 9.882 -5.405 -3.002 1.00 0.00 C ATOM 454 SG CYS A 31 9.614 -3.610 -3.028 1.00 0.00 S ATOM 0 H CYS A 31 9.693 -7.832 -3.072 1.00 0.00 H new ATOM 0 HA CYS A 31 8.005 -5.635 -4.077 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.642 -5.804 -2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 31 10.932 -5.629 -3.190 1.00 0.00 H new ATOM 0 HG CYS A 31 10.761 -3.001 -3.094 1.00 0.00 H new ATOM 459 N LYS A 32 8.825 -5.379 -6.372 1.00 0.00 N ATOM 460 CA LYS A 32 9.337 -5.153 -7.753 1.00 0.00 C ATOM 461 C LYS A 32 9.731 -3.683 -7.943 1.00 0.00 C ATOM 462 O LYS A 32 10.258 -3.310 -8.974 1.00 0.00 O ATOM 463 CB LYS A 32 8.170 -5.517 -8.669 1.00 0.00 C ATOM 464 CG LYS A 32 7.885 -7.017 -8.567 1.00 0.00 C ATOM 465 CD LYS A 32 6.714 -7.377 -9.485 1.00 0.00 C ATOM 466 CE LYS A 32 6.480 -8.889 -9.448 1.00 0.00 C ATOM 467 NZ LYS A 32 6.086 -9.190 -8.042 1.00 0.00 N ATOM 0 H LYS A 32 7.851 -5.114 -6.224 1.00 0.00 H new ATOM 0 HA LYS A 32 10.226 -5.747 -7.965 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.283 -4.948 -8.388 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.407 -5.251 -9.699 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.771 -7.586 -8.849 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.649 -7.284 -7.537 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.814 -6.851 -9.166 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.926 -7.056 -10.505 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.698 -9.183 -10.148 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.381 -9.434 -9.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.505 -10.052 -8.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.940 -9.333 -7.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.538 -8.394 -7.657 1.00 0.00 H new ATOM 481 N SER A 33 9.463 -2.837 -6.968 1.00 0.00 N ATOM 482 CA SER A 33 9.808 -1.392 -7.123 1.00 0.00 C ATOM 483 C SER A 33 11.316 -1.157 -6.966 1.00 0.00 C ATOM 484 O SER A 33 11.976 -0.744 -7.900 1.00 0.00 O ATOM 485 CB SER A 33 9.045 -0.680 -6.000 1.00 0.00 C ATOM 486 OG SER A 33 7.760 -1.274 -5.846 1.00 0.00 O ATOM 0 H SER A 33 9.024 -3.088 -6.082 1.00 0.00 H new ATOM 0 HA SER A 33 9.540 -1.023 -8.113 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.603 -0.749 -5.066 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.942 0.380 -6.232 1.00 0.00 H new ATOM 0 HG SER A 33 7.125 -0.600 -5.525 1.00 0.00 H new ATOM 492 N CYS A 34 11.872 -1.415 -5.800 1.00 0.00 N ATOM 493 CA CYS A 34 13.341 -1.190 -5.619 1.00 0.00 C ATOM 494 C CYS A 34 14.175 -2.354 -6.176 1.00 0.00 C ATOM 495 O CYS A 34 15.178 -2.139 -6.825 1.00 0.00 O ATOM 496 CB CYS A 34 13.583 -0.978 -4.113 1.00 0.00 C ATOM 497 SG CYS A 34 13.149 -2.452 -3.157 1.00 0.00 S ATOM 0 H CYS A 34 11.378 -1.766 -4.980 1.00 0.00 H new ATOM 0 HA CYS A 34 13.661 -0.313 -6.182 1.00 0.00 H new ATOM 0 HB2 CYS A 34 14.630 -0.729 -3.943 1.00 0.00 H new ATOM 0 HB3 CYS A 34 12.993 -0.130 -3.764 1.00 0.00 H new ATOM 0 HG CYS A 34 14.193 -3.218 -3.043 1.00 0.00 H new ATOM 502 N TRP A 35 13.785 -3.586 -5.915 1.00 0.00 N ATOM 503 CA TRP A 35 14.576 -4.774 -6.413 1.00 0.00 C ATOM 504 C TRP A 35 14.025 -6.057 -5.784 1.00 0.00 C ATOM 505 O TRP A 35 13.089 -6.020 -5.012 1.00 0.00 O ATOM 506 CB TRP A 35 16.045 -4.577 -5.967 1.00 0.00 C ATOM 507 CG TRP A 35 16.104 -4.027 -4.571 1.00 0.00 C ATOM 508 CD1 TRP A 35 15.529 -4.597 -3.486 1.00 0.00 C ATOM 509 CD2 TRP A 35 16.748 -2.808 -4.099 1.00 0.00 C ATOM 510 NE1 TRP A 35 15.784 -3.807 -2.379 1.00 0.00 N ATOM 511 CE2 TRP A 35 16.535 -2.696 -2.705 1.00 0.00 C ATOM 512 CE3 TRP A 35 17.494 -1.802 -4.739 1.00 0.00 C ATOM 513 CZ2 TRP A 35 17.040 -1.621 -1.971 1.00 0.00 C ATOM 514 CZ3 TRP A 35 18.005 -0.719 -4.004 1.00 0.00 C ATOM 515 CH2 TRP A 35 17.779 -0.630 -2.623 1.00 0.00 C ATOM 0 H TRP A 35 12.951 -3.823 -5.377 1.00 0.00 H new ATOM 0 HA TRP A 35 14.506 -4.854 -7.498 1.00 0.00 H new ATOM 0 HB2 TRP A 35 16.575 -5.528 -6.012 1.00 0.00 H new ATOM 0 HB3 TRP A 35 16.551 -3.898 -6.653 1.00 0.00 H new ATOM 0 HD1 TRP A 35 14.964 -5.517 -3.485 1.00 0.00 H new ATOM 0 HE1 TRP A 35 15.457 -4.020 -1.437 1.00 0.00 H new ATOM 0 HE3 TRP A 35 17.675 -1.862 -5.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 16.861 -1.556 -0.908 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 18.575 0.049 -4.505 1.00 0.00 H new ATOM 0 HH2 TRP A 35 18.176 0.204 -2.063 1.00 0.00 H new ATOM 526 N PHE A 36 14.610 -7.187 -6.097 1.00 0.00 N ATOM 527 CA PHE A 36 14.121 -8.473 -5.509 1.00 0.00 C ATOM 528 C PHE A 36 14.919 -8.821 -4.246 1.00 0.00 C ATOM 529 O PHE A 36 16.087 -9.155 -4.314 1.00 0.00 O ATOM 530 CB PHE A 36 14.372 -9.535 -6.585 1.00 0.00 C ATOM 531 CG PHE A 36 13.665 -9.166 -7.868 1.00 0.00 C ATOM 532 CD1 PHE A 36 12.312 -9.481 -8.039 1.00 0.00 C ATOM 533 CD2 PHE A 36 14.368 -8.517 -8.890 1.00 0.00 C ATOM 534 CE1 PHE A 36 11.663 -9.149 -9.233 1.00 0.00 C ATOM 535 CE2 PHE A 36 13.718 -8.182 -10.083 1.00 0.00 C ATOM 536 CZ PHE A 36 12.365 -8.499 -10.255 1.00 0.00 C ATOM 0 H PHE A 36 15.403 -7.275 -6.733 1.00 0.00 H new ATOM 0 HA PHE A 36 13.070 -8.410 -5.226 1.00 0.00 H new ATOM 0 HB2 PHE A 36 15.442 -9.631 -6.767 1.00 0.00 H new ATOM 0 HB3 PHE A 36 14.020 -10.506 -6.235 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.769 -9.980 -7.250 1.00 0.00 H new ATOM 0 HD2 PHE A 36 15.412 -8.275 -8.758 1.00 0.00 H new ATOM 0 HE1 PHE A 36 10.620 -9.394 -9.366 1.00 0.00 H new ATOM 0 HE2 PHE A 36 14.260 -7.679 -10.871 1.00 0.00 H new ATOM 0 HZ PHE A 36 11.863 -8.242 -11.176 1.00 0.00 H new ATOM 546 N GLU A 37 14.291 -8.758 -3.101 1.00 0.00 N ATOM 547 CA GLU A 37 15.000 -9.098 -1.825 1.00 0.00 C ATOM 548 C GLU A 37 14.035 -9.725 -0.808 1.00 0.00 C ATOM 549 O GLU A 37 14.404 -10.612 -0.064 1.00 0.00 O ATOM 550 CB GLU A 37 15.555 -7.776 -1.286 1.00 0.00 C ATOM 551 CG GLU A 37 16.709 -7.297 -2.174 1.00 0.00 C ATOM 552 CD GLU A 37 17.345 -6.026 -1.590 1.00 0.00 C ATOM 553 OE1 GLU A 37 16.947 -5.614 -0.511 1.00 0.00 O ATOM 554 OE2 GLU A 37 18.227 -5.484 -2.237 1.00 0.00 O ATOM 0 H GLU A 37 13.314 -8.485 -2.991 1.00 0.00 H new ATOM 0 HA GLU A 37 15.791 -9.828 -1.999 1.00 0.00 H new ATOM 0 HB2 GLU A 37 14.767 -7.023 -1.261 1.00 0.00 H new ATOM 0 HB3 GLU A 37 15.903 -7.908 -0.261 1.00 0.00 H new ATOM 0 HG2 GLU A 37 17.461 -8.082 -2.258 1.00 0.00 H new ATOM 0 HG3 GLU A 37 16.342 -7.098 -3.181 1.00 0.00 H new ATOM 561 N ASN A 38 12.805 -9.260 -0.758 1.00 0.00 N ATOM 562 CA ASN A 38 11.810 -9.814 0.221 1.00 0.00 C ATOM 563 C ASN A 38 12.363 -9.743 1.652 1.00 0.00 C ATOM 564 O ASN A 38 11.980 -10.512 2.513 1.00 0.00 O ATOM 565 CB ASN A 38 11.581 -11.272 -0.199 1.00 0.00 C ATOM 566 CG ASN A 38 10.626 -11.318 -1.393 1.00 0.00 C ATOM 567 OD1 ASN A 38 10.769 -10.558 -2.330 1.00 0.00 O ATOM 568 ND2 ASN A 38 9.649 -12.183 -1.394 1.00 0.00 N ATOM 0 H ASN A 38 12.446 -8.516 -1.357 1.00 0.00 H new ATOM 0 HA ASN A 38 10.881 -9.245 0.214 1.00 0.00 H new ATOM 0 HB2 ASN A 38 12.530 -11.739 -0.462 1.00 0.00 H new ATOM 0 HB3 ASN A 38 11.166 -11.840 0.634 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.003 -12.222 -2.183 1.00 0.00 H new ATOM 0 HD22 ASN A 38 9.531 -12.820 -0.606 1.00 0.00 H new ATOM 575 N LYS A 39 13.257 -8.821 1.903 1.00 0.00 N ATOM 576 CA LYS A 39 13.840 -8.678 3.274 1.00 0.00 C ATOM 577 C LYS A 39 12.807 -8.117 4.257 1.00 0.00 C ATOM 578 O LYS A 39 12.696 -8.572 5.379 1.00 0.00 O ATOM 579 CB LYS A 39 15.018 -7.716 3.102 1.00 0.00 C ATOM 580 CG LYS A 39 16.129 -8.409 2.307 1.00 0.00 C ATOM 581 CD LYS A 39 16.776 -9.499 3.167 1.00 0.00 C ATOM 582 CE LYS A 39 17.899 -10.177 2.379 1.00 0.00 C ATOM 583 NZ LYS A 39 18.465 -11.190 3.314 1.00 0.00 N ATOM 0 H LYS A 39 13.611 -8.157 1.214 1.00 0.00 H new ATOM 0 HA LYS A 39 14.154 -9.637 3.687 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.693 -6.814 2.583 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.393 -7.405 4.077 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.719 -8.846 1.396 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.880 -7.680 2.001 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.173 -9.064 4.084 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.028 -10.236 3.461 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.518 -10.646 1.472 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.657 -9.456 2.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.242 -11.698 2.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.826 -10.714 4.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.722 -11.866 3.584 1.00 0.00 H new ATOM 597 N GLY A 40 12.054 -7.130 3.843 1.00 0.00 N ATOM 598 CA GLY A 40 11.027 -6.529 4.747 1.00 0.00 C ATOM 599 C GLY A 40 9.891 -5.959 3.901 1.00 0.00 C ATOM 600 O GLY A 40 9.541 -4.799 4.014 1.00 0.00 O ATOM 0 H GLY A 40 12.107 -6.713 2.914 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.643 -7.283 5.434 1.00 0.00 H new ATOM 0 HA3 GLY A 40 11.475 -5.743 5.355 1.00 0.00 H new ATOM 604 N LEU A 41 9.321 -6.768 3.048 1.00 0.00 N ATOM 605 CA LEU A 41 8.212 -6.284 2.175 1.00 0.00 C ATOM 606 C LEU A 41 6.889 -6.216 2.941 1.00 0.00 C ATOM 607 O LEU A 41 6.503 -7.139 3.631 1.00 0.00 O ATOM 608 CB LEU A 41 8.125 -7.301 1.039 1.00 0.00 C ATOM 609 CG LEU A 41 7.041 -6.866 0.051 1.00 0.00 C ATOM 610 CD1 LEU A 41 7.438 -7.291 -1.359 1.00 0.00 C ATOM 611 CD2 LEU A 41 5.715 -7.526 0.439 1.00 0.00 C ATOM 0 H LEU A 41 9.577 -7.747 2.918 1.00 0.00 H new ATOM 0 HA LEU A 41 8.402 -5.275 1.810 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.086 -7.378 0.531 1.00 0.00 H new ATOM 0 HB3 LEU A 41 7.895 -8.289 1.437 1.00 0.00 H new ATOM 0 HG LEU A 41 6.929 -5.782 0.079 1.00 0.00 H new ATOM 0 HD11 LEU A 41 6.666 -6.981 -2.063 1.00 0.00 H new ATOM 0 HD12 LEU A 41 8.384 -6.821 -1.628 1.00 0.00 H new ATOM 0 HD13 LEU A 41 7.548 -8.375 -1.395 1.00 0.00 H new ATOM 0 HD21 LEU A 41 4.938 -7.220 -0.261 1.00 0.00 H new ATOM 0 HD22 LEU A 41 5.825 -8.610 0.408 1.00 0.00 H new ATOM 0 HD23 LEU A 41 5.437 -7.218 1.447 1.00 0.00 H new ATOM 623 N VAL A 42 6.185 -5.128 2.784 1.00 0.00 N ATOM 624 CA VAL A 42 4.863 -4.967 3.451 1.00 0.00 C ATOM 625 C VAL A 42 3.792 -4.907 2.364 1.00 0.00 C ATOM 626 O VAL A 42 3.979 -4.277 1.339 1.00 0.00 O ATOM 627 CB VAL A 42 4.932 -3.653 4.243 1.00 0.00 C ATOM 628 CG1 VAL A 42 5.959 -3.792 5.365 1.00 0.00 C ATOM 629 CG2 VAL A 42 5.344 -2.489 3.330 1.00 0.00 C ATOM 0 H VAL A 42 6.475 -4.333 2.214 1.00 0.00 H new ATOM 0 HA VAL A 42 4.621 -5.790 4.124 1.00 0.00 H new ATOM 0 HB VAL A 42 3.945 -3.445 4.657 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.010 -2.861 5.929 1.00 0.00 H new ATOM 0 HG12 VAL A 42 5.663 -4.603 6.030 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.937 -4.011 4.938 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.387 -1.568 3.911 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.325 -2.693 2.901 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.613 -2.379 2.529 1.00 0.00 H new ATOM 639 N GLU A 43 2.698 -5.593 2.547 1.00 0.00 N ATOM 640 CA GLU A 43 1.650 -5.603 1.486 1.00 0.00 C ATOM 641 C GLU A 43 0.803 -4.333 1.467 1.00 0.00 C ATOM 642 O GLU A 43 -0.049 -4.122 2.310 1.00 0.00 O ATOM 643 CB GLU A 43 0.765 -6.811 1.792 1.00 0.00 C ATOM 644 CG GLU A 43 1.455 -8.086 1.304 1.00 0.00 C ATOM 645 CD GLU A 43 0.641 -9.327 1.702 1.00 0.00 C ATOM 646 OE1 GLU A 43 -0.458 -9.167 2.214 1.00 0.00 O ATOM 647 OE2 GLU A 43 1.134 -10.423 1.487 1.00 0.00 O ATOM 0 H GLU A 43 2.484 -6.144 3.379 1.00 0.00 H new ATOM 0 HA GLU A 43 2.121 -5.656 0.504 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.576 -6.875 2.864 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.203 -6.699 1.304 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.570 -8.052 0.221 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.457 -8.150 1.729 1.00 0.00 H new ATOM 654 N CYS A 44 0.967 -3.542 0.439 1.00 0.00 N ATOM 655 CA CYS A 44 0.104 -2.338 0.256 1.00 0.00 C ATOM 656 C CYS A 44 -1.261 -2.903 -0.144 1.00 0.00 C ATOM 657 O CYS A 44 -1.379 -4.107 -0.306 1.00 0.00 O ATOM 658 CB CYS A 44 0.733 -1.553 -0.903 1.00 0.00 C ATOM 659 SG CYS A 44 0.376 0.218 -0.763 1.00 0.00 S ATOM 0 H CYS A 44 1.669 -3.680 -0.288 1.00 0.00 H new ATOM 0 HA CYS A 44 0.010 -1.690 1.128 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.812 -1.710 -0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.350 -1.930 -1.851 1.00 0.00 H new ATOM 0 HG CYS A 44 -0.168 0.640 -1.866 1.00 0.00 H new ATOM 664 N ASN A 45 -2.298 -2.110 -0.287 1.00 0.00 N ATOM 665 CA ASN A 45 -3.624 -2.718 -0.665 1.00 0.00 C ATOM 666 C ASN A 45 -3.463 -3.632 -1.905 1.00 0.00 C ATOM 667 O ASN A 45 -3.506 -4.843 -1.797 1.00 0.00 O ATOM 668 CB ASN A 45 -4.530 -1.522 -0.986 1.00 0.00 C ATOM 669 CG ASN A 45 -5.910 -2.022 -1.431 1.00 0.00 C ATOM 670 OD1 ASN A 45 -6.023 -2.727 -2.414 1.00 0.00 O ATOM 671 ND2 ASN A 45 -6.966 -1.688 -0.744 1.00 0.00 N ATOM 0 H ASN A 45 -2.292 -1.098 -0.164 1.00 0.00 H new ATOM 0 HA ASN A 45 -4.036 -3.339 0.130 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.630 -0.883 -0.108 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -4.082 -0.915 -1.773 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.887 -2.019 -1.032 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.871 -1.096 0.081 1.00 0.00 H new ATOM 678 N ASN A 46 -3.236 -3.060 -3.057 1.00 0.00 N ATOM 679 CA ASN A 46 -3.021 -3.880 -4.296 1.00 0.00 C ATOM 680 C ASN A 46 -1.559 -3.782 -4.777 1.00 0.00 C ATOM 681 O ASN A 46 -1.294 -3.862 -5.962 1.00 0.00 O ATOM 682 CB ASN A 46 -3.992 -3.309 -5.331 1.00 0.00 C ATOM 683 CG ASN A 46 -3.678 -1.835 -5.587 1.00 0.00 C ATOM 684 OD1 ASN A 46 -2.964 -1.504 -6.511 1.00 0.00 O ATOM 685 ND2 ASN A 46 -4.180 -0.930 -4.794 1.00 0.00 N ATOM 0 H ASN A 46 -3.189 -2.051 -3.199 1.00 0.00 H new ATOM 0 HA ASN A 46 -3.204 -4.940 -4.120 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -3.917 -3.872 -6.261 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -5.017 -3.414 -4.977 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -3.973 0.056 -4.950 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -4.780 -1.208 -4.018 1.00 0.00 H new ATOM 692 N HIS A 47 -0.621 -3.550 -3.890 1.00 0.00 N ATOM 693 CA HIS A 47 0.808 -3.383 -4.326 1.00 0.00 C ATOM 694 C HIS A 47 1.772 -3.852 -3.210 1.00 0.00 C ATOM 695 O HIS A 47 1.414 -3.885 -2.055 1.00 0.00 O ATOM 696 CB HIS A 47 0.879 -1.857 -4.630 1.00 0.00 C ATOM 697 CG HIS A 47 2.202 -1.228 -4.262 1.00 0.00 C ATOM 698 ND1 HIS A 47 2.281 -0.047 -3.523 1.00 0.00 N ATOM 699 CD2 HIS A 47 3.499 -1.609 -4.494 1.00 0.00 C ATOM 700 CE1 HIS A 47 3.584 0.225 -3.333 1.00 0.00 C ATOM 701 NE2 HIS A 47 4.361 -0.696 -3.905 1.00 0.00 N ATOM 0 H HIS A 47 -0.779 -3.469 -2.886 1.00 0.00 H new ATOM 0 HA HIS A 47 1.106 -3.980 -5.188 1.00 0.00 H new ATOM 0 HB2 HIS A 47 0.693 -1.698 -5.692 1.00 0.00 H new ATOM 0 HB3 HIS A 47 0.081 -1.349 -4.087 1.00 0.00 H new ATOM 0 HD1 HIS A 47 1.494 0.509 -3.188 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.802 -2.484 -5.049 1.00 0.00 H new ATOM 0 HE1 HIS A 47 3.954 1.080 -2.787 1.00 0.00 H new ATOM 709 N TYR A 48 2.985 -4.234 -3.555 1.00 0.00 N ATOM 710 CA TYR A 48 3.954 -4.709 -2.504 1.00 0.00 C ATOM 711 C TYR A 48 5.193 -3.804 -2.453 1.00 0.00 C ATOM 712 O TYR A 48 5.931 -3.689 -3.413 1.00 0.00 O ATOM 713 CB TYR A 48 4.406 -6.155 -2.860 1.00 0.00 C ATOM 714 CG TYR A 48 3.559 -6.772 -3.948 1.00 0.00 C ATOM 715 CD1 TYR A 48 2.348 -7.386 -3.627 1.00 0.00 C ATOM 716 CD2 TYR A 48 3.993 -6.717 -5.275 1.00 0.00 C ATOM 717 CE1 TYR A 48 1.561 -7.946 -4.640 1.00 0.00 C ATOM 718 CE2 TYR A 48 3.210 -7.278 -6.289 1.00 0.00 C ATOM 719 CZ TYR A 48 1.994 -7.893 -5.972 1.00 0.00 C ATOM 720 OH TYR A 48 1.218 -8.441 -6.972 1.00 0.00 O ATOM 0 H TYR A 48 3.344 -4.238 -4.510 1.00 0.00 H new ATOM 0 HA TYR A 48 3.460 -4.683 -1.533 1.00 0.00 H new ATOM 0 HB2 TYR A 48 5.448 -6.139 -3.180 1.00 0.00 H new ATOM 0 HB3 TYR A 48 4.356 -6.778 -1.967 1.00 0.00 H new ATOM 0 HD1 TYR A 48 2.019 -7.429 -2.599 1.00 0.00 H new ATOM 0 HD2 TYR A 48 4.932 -6.242 -5.517 1.00 0.00 H new ATOM 0 HE1 TYR A 48 0.621 -8.418 -4.396 1.00 0.00 H new ATOM 0 HE2 TYR A 48 3.544 -7.237 -7.315 1.00 0.00 H new ATOM 0 HH TYR A 48 1.663 -8.318 -7.836 1.00 0.00 H new ATOM 730 N LEU A 49 5.442 -3.203 -1.322 1.00 0.00 N ATOM 731 CA LEU A 49 6.653 -2.345 -1.158 1.00 0.00 C ATOM 732 C LEU A 49 7.324 -2.741 0.156 1.00 0.00 C ATOM 733 O LEU A 49 6.665 -3.234 1.052 1.00 0.00 O ATOM 734 CB LEU A 49 6.160 -0.895 -1.094 1.00 0.00 C ATOM 735 CG LEU A 49 7.343 0.054 -1.327 1.00 0.00 C ATOM 736 CD1 LEU A 49 7.807 -0.041 -2.784 1.00 0.00 C ATOM 737 CD2 LEU A 49 6.922 1.495 -1.033 1.00 0.00 C ATOM 0 H LEU A 49 4.851 -3.270 -0.493 1.00 0.00 H new ATOM 0 HA LEU A 49 7.367 -2.460 -1.974 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.390 -0.727 -1.847 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.705 -0.696 -0.124 1.00 0.00 H new ATOM 0 HG LEU A 49 8.158 -0.233 -0.662 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.647 0.635 -2.943 1.00 0.00 H new ATOM 0 HD12 LEU A 49 8.118 -1.063 -3.001 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.987 0.237 -3.446 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.767 2.162 -1.201 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.101 1.776 -1.693 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.597 1.575 0.004 1.00 0.00 H new ATOM 749 N CYS A 50 8.614 -2.556 0.288 1.00 0.00 N ATOM 750 CA CYS A 50 9.282 -2.951 1.563 1.00 0.00 C ATOM 751 C CYS A 50 9.797 -1.720 2.307 1.00 0.00 C ATOM 752 O CYS A 50 9.930 -0.651 1.749 1.00 0.00 O ATOM 753 CB CYS A 50 10.411 -3.913 1.167 1.00 0.00 C ATOM 754 SG CYS A 50 11.648 -3.071 0.151 1.00 0.00 S ATOM 0 H CYS A 50 9.226 -2.154 -0.422 1.00 0.00 H new ATOM 0 HA CYS A 50 8.593 -3.440 2.252 1.00 0.00 H new ATOM 0 HB2 CYS A 50 10.883 -4.315 2.063 1.00 0.00 H new ATOM 0 HB3 CYS A 50 9.998 -4.759 0.618 1.00 0.00 H new ATOM 0 HG CYS A 50 11.270 -3.084 -1.093 1.00 0.00 H new ATOM 759 N LEU A 51 10.061 -1.873 3.576 1.00 0.00 N ATOM 760 CA LEU A 51 10.530 -0.724 4.405 1.00 0.00 C ATOM 761 C LEU A 51 11.817 -0.129 3.842 1.00 0.00 C ATOM 762 O LEU A 51 12.089 1.045 4.014 1.00 0.00 O ATOM 763 CB LEU A 51 10.783 -1.305 5.800 1.00 0.00 C ATOM 764 CG LEU A 51 10.772 -0.179 6.837 1.00 0.00 C ATOM 765 CD1 LEU A 51 9.339 0.322 7.042 1.00 0.00 C ATOM 766 CD2 LEU A 51 11.318 -0.707 8.165 1.00 0.00 C ATOM 0 H LEU A 51 9.971 -2.755 4.080 1.00 0.00 H new ATOM 0 HA LEU A 51 9.794 0.080 4.420 1.00 0.00 H new ATOM 0 HB2 LEU A 51 10.018 -2.043 6.042 1.00 0.00 H new ATOM 0 HB3 LEU A 51 11.742 -1.822 5.821 1.00 0.00 H new ATOM 0 HG LEU A 51 11.395 0.643 6.483 1.00 0.00 H new ATOM 0 HD11 LEU A 51 9.336 1.123 7.781 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.946 0.698 6.097 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.714 -0.498 7.394 1.00 0.00 H new ATOM 0 HD21 LEU A 51 11.311 0.093 8.905 1.00 0.00 H new ATOM 0 HD22 LEU A 51 10.693 -1.529 8.514 1.00 0.00 H new ATOM 0 HD23 LEU A 51 12.339 -1.062 8.023 1.00 0.00 H new ATOM 778 N ASN A 52 12.620 -0.927 3.187 1.00 0.00 N ATOM 779 CA ASN A 52 13.902 -0.395 2.635 1.00 0.00 C ATOM 780 C ASN A 52 13.631 0.751 1.648 1.00 0.00 C ATOM 781 O ASN A 52 14.216 1.814 1.758 1.00 0.00 O ATOM 782 CB ASN A 52 14.542 -1.579 1.904 1.00 0.00 C ATOM 783 CG ASN A 52 15.128 -2.568 2.915 1.00 0.00 C ATOM 784 OD1 ASN A 52 15.368 -2.223 4.054 1.00 0.00 O ATOM 785 ND2 ASN A 52 15.366 -3.797 2.540 1.00 0.00 N ATOM 0 H ASN A 52 12.446 -1.917 3.011 1.00 0.00 H new ATOM 0 HA ASN A 52 14.546 0.005 3.418 1.00 0.00 H new ATOM 0 HB2 ASN A 52 13.798 -2.079 1.284 1.00 0.00 H new ATOM 0 HB3 ASN A 52 15.326 -1.223 1.236 1.00 0.00 H new ATOM 0 HD21 ASN A 52 15.754 -4.467 3.204 1.00 0.00 H new ATOM 0 HD22 ASN A 52 15.164 -4.086 1.583 1.00 0.00 H new ATOM 792 N CYS A 53 12.736 0.560 0.704 1.00 0.00 N ATOM 793 CA CYS A 53 12.422 1.662 -0.261 1.00 0.00 C ATOM 794 C CYS A 53 11.225 2.473 0.237 1.00 0.00 C ATOM 795 O CYS A 53 11.107 3.656 -0.025 1.00 0.00 O ATOM 796 CB CYS A 53 12.153 0.993 -1.617 1.00 0.00 C ATOM 797 SG CYS A 53 10.712 -0.101 -1.533 1.00 0.00 S ATOM 0 H CYS A 53 12.214 -0.305 0.562 1.00 0.00 H new ATOM 0 HA CYS A 53 13.247 2.368 -0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 53 11.989 1.757 -2.376 1.00 0.00 H new ATOM 0 HB3 CYS A 53 13.029 0.422 -1.924 1.00 0.00 H new ATOM 0 HG CYS A 53 11.031 -1.191 -0.900 1.00 0.00 H new ATOM 802 N LEU A 54 10.338 1.837 0.959 1.00 0.00 N ATOM 803 CA LEU A 54 9.136 2.552 1.488 1.00 0.00 C ATOM 804 C LEU A 54 9.574 3.684 2.421 1.00 0.00 C ATOM 805 O LEU A 54 9.057 4.777 2.356 1.00 0.00 O ATOM 806 CB LEU A 54 8.351 1.478 2.259 1.00 0.00 C ATOM 807 CG LEU A 54 7.164 2.100 2.994 1.00 0.00 C ATOM 808 CD1 LEU A 54 6.083 1.042 3.196 1.00 0.00 C ATOM 809 CD2 LEU A 54 7.620 2.617 4.364 1.00 0.00 C ATOM 0 H LEU A 54 10.394 0.849 1.206 1.00 0.00 H new ATOM 0 HA LEU A 54 8.534 3.006 0.701 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.997 0.713 1.568 1.00 0.00 H new ATOM 0 HB3 LEU A 54 9.008 0.983 2.973 1.00 0.00 H new ATOM 0 HG LEU A 54 6.768 2.927 2.404 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.235 1.483 3.720 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.755 0.667 2.226 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.486 0.219 3.786 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.772 3.060 4.886 1.00 0.00 H new ATOM 0 HD22 LEU A 54 8.016 1.789 4.952 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.397 3.370 4.229 1.00 0.00 H new ATOM 821 N THR A 55 10.510 3.422 3.293 1.00 0.00 N ATOM 822 CA THR A 55 10.978 4.485 4.232 1.00 0.00 C ATOM 823 C THR A 55 11.667 5.620 3.462 1.00 0.00 C ATOM 824 O THR A 55 11.440 6.784 3.731 1.00 0.00 O ATOM 825 CB THR A 55 11.957 3.781 5.179 1.00 0.00 C ATOM 826 OG1 THR A 55 11.263 2.784 5.914 1.00 0.00 O ATOM 827 CG2 THR A 55 12.580 4.792 6.147 1.00 0.00 C ATOM 0 H THR A 55 10.971 2.518 3.397 1.00 0.00 H new ATOM 0 HA THR A 55 10.154 4.944 4.778 1.00 0.00 H new ATOM 0 HB THR A 55 12.752 3.321 4.592 1.00 0.00 H new ATOM 0 HG1 THR A 55 11.646 2.715 6.813 1.00 0.00 H new ATOM 0 HG21 THR A 55 13.273 4.278 6.813 1.00 0.00 H new ATOM 0 HG22 THR A 55 13.117 5.553 5.582 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.794 5.265 6.736 1.00 0.00 H new ATOM 835 N LEU A 56 12.513 5.289 2.516 1.00 0.00 N ATOM 836 CA LEU A 56 13.230 6.354 1.745 1.00 0.00 C ATOM 837 C LEU A 56 12.236 7.229 0.975 1.00 0.00 C ATOM 838 O LEU A 56 12.365 8.439 0.948 1.00 0.00 O ATOM 839 CB LEU A 56 14.149 5.609 0.772 1.00 0.00 C ATOM 840 CG LEU A 56 15.286 4.934 1.544 1.00 0.00 C ATOM 841 CD1 LEU A 56 16.028 3.967 0.620 1.00 0.00 C ATOM 842 CD2 LEU A 56 16.266 5.998 2.053 1.00 0.00 C ATOM 0 H LEU A 56 12.737 4.332 2.245 1.00 0.00 H new ATOM 0 HA LEU A 56 13.789 7.017 2.405 1.00 0.00 H new ATOM 0 HB2 LEU A 56 13.579 4.862 0.219 1.00 0.00 H new ATOM 0 HB3 LEU A 56 14.558 6.305 0.039 1.00 0.00 H new ATOM 0 HG LEU A 56 14.870 4.387 2.390 1.00 0.00 H new ATOM 0 HD11 LEU A 56 16.837 3.487 1.170 1.00 0.00 H new ATOM 0 HD12 LEU A 56 15.336 3.208 0.257 1.00 0.00 H new ATOM 0 HD13 LEU A 56 16.441 4.517 -0.226 1.00 0.00 H new ATOM 0 HD21 LEU A 56 17.074 5.515 2.602 1.00 0.00 H new ATOM 0 HD22 LEU A 56 16.679 6.547 1.207 1.00 0.00 H new ATOM 0 HD23 LEU A 56 15.742 6.690 2.713 1.00 0.00 H new ATOM 854 N LEU A 57 11.248 6.636 0.355 1.00 0.00 N ATOM 855 CA LEU A 57 10.247 7.447 -0.409 1.00 0.00 C ATOM 856 C LEU A 57 8.914 7.509 0.337 1.00 0.00 C ATOM 857 O LEU A 57 7.904 7.814 -0.253 1.00 0.00 O ATOM 858 CB LEU A 57 10.044 6.710 -1.735 1.00 0.00 C ATOM 859 CG LEU A 57 9.593 7.704 -2.815 1.00 0.00 C ATOM 860 CD1 LEU A 57 10.198 7.302 -4.158 1.00 0.00 C ATOM 861 CD2 LEU A 57 8.062 7.700 -2.940 1.00 0.00 C ATOM 0 H LEU A 57 11.090 5.628 0.343 1.00 0.00 H new ATOM 0 HA LEU A 57 10.597 8.470 -0.546 1.00 0.00 H new ATOM 0 HB2 LEU A 57 10.972 6.225 -2.038 1.00 0.00 H new ATOM 0 HB3 LEU A 57 9.298 5.925 -1.615 1.00 0.00 H new ATOM 0 HG LEU A 57 9.928 8.702 -2.533 1.00 0.00 H new ATOM 0 HD11 LEU A 57 9.879 8.006 -4.926 1.00 0.00 H new ATOM 0 HD12 LEU A 57 11.285 7.313 -4.085 1.00 0.00 H new ATOM 0 HD13 LEU A 57 9.862 6.300 -4.423 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.758 8.410 -3.709 1.00 0.00 H new ATOM 0 HD22 LEU A 57 7.722 6.701 -3.213 1.00 0.00 H new ATOM 0 HD23 LEU A 57 7.618 7.987 -1.986 1.00 0.00 H new ATOM 873 N LEU A 58 8.887 7.186 1.613 1.00 0.00 N ATOM 874 CA LEU A 58 7.588 7.178 2.376 1.00 0.00 C ATOM 875 C LEU A 58 6.632 6.172 1.725 1.00 0.00 C ATOM 876 O LEU A 58 6.636 5.997 0.522 1.00 0.00 O ATOM 877 CB LEU A 58 7.006 8.600 2.298 1.00 0.00 C ATOM 878 CG LEU A 58 7.557 9.440 3.448 1.00 0.00 C ATOM 879 CD1 LEU A 58 7.578 10.919 3.038 1.00 0.00 C ATOM 880 CD2 LEU A 58 6.667 9.260 4.682 1.00 0.00 C ATOM 0 H LEU A 58 9.708 6.927 2.160 1.00 0.00 H new ATOM 0 HA LEU A 58 7.736 6.888 3.416 1.00 0.00 H new ATOM 0 HB2 LEU A 58 7.264 9.058 1.343 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.918 8.562 2.350 1.00 0.00 H new ATOM 0 HG LEU A 58 8.571 9.117 3.683 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.971 11.519 3.859 1.00 0.00 H new ATOM 0 HD12 LEU A 58 8.213 11.044 2.161 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.565 11.246 2.803 1.00 0.00 H new ATOM 0 HD21 LEU A 58 7.059 9.859 5.504 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.652 9.583 4.449 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.655 8.209 4.972 1.00 0.00 H new ATOM 892 N SER A 59 5.804 5.507 2.491 1.00 0.00 N ATOM 893 CA SER A 59 4.855 4.541 1.852 1.00 0.00 C ATOM 894 C SER A 59 3.843 5.365 1.056 1.00 0.00 C ATOM 895 O SER A 59 3.795 5.319 -0.158 1.00 0.00 O ATOM 896 CB SER A 59 4.174 3.776 2.992 1.00 0.00 C ATOM 897 OG SER A 59 5.085 3.610 4.071 1.00 0.00 O ATOM 0 H SER A 59 5.742 5.586 3.506 1.00 0.00 H new ATOM 0 HA SER A 59 5.343 3.834 1.181 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.291 4.318 3.330 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.834 2.803 2.637 1.00 0.00 H new ATOM 0 HG SER A 59 4.640 3.136 4.805 1.00 0.00 H new ATOM 903 N VAL A 60 3.083 6.168 1.746 1.00 0.00 N ATOM 904 CA VAL A 60 2.104 7.068 1.078 1.00 0.00 C ATOM 905 C VAL A 60 1.993 8.356 1.889 1.00 0.00 C ATOM 906 O VAL A 60 0.928 8.705 2.365 1.00 0.00 O ATOM 907 CB VAL A 60 0.764 6.328 1.053 1.00 0.00 C ATOM 908 CG1 VAL A 60 0.889 5.057 0.214 1.00 0.00 C ATOM 909 CG2 VAL A 60 0.335 5.963 2.477 1.00 0.00 C ATOM 0 H VAL A 60 3.100 6.239 2.763 1.00 0.00 H new ATOM 0 HA VAL A 60 2.409 7.325 0.064 1.00 0.00 H new ATOM 0 HB VAL A 60 0.011 6.981 0.611 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.068 4.535 0.200 1.00 0.00 H new ATOM 0 HG12 VAL A 60 1.174 5.320 -0.805 1.00 0.00 H new ATOM 0 HG13 VAL A 60 1.650 4.408 0.647 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.619 5.437 2.446 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.089 5.320 2.931 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.229 6.872 3.069 1.00 0.00 H new ATOM 919 N SER A 61 3.087 9.072 2.061 1.00 0.00 N ATOM 920 CA SER A 61 3.030 10.346 2.854 1.00 0.00 C ATOM 921 C SER A 61 1.923 11.236 2.294 1.00 0.00 C ATOM 922 O SER A 61 1.212 11.906 3.019 1.00 0.00 O ATOM 923 CB SER A 61 4.399 11.002 2.678 1.00 0.00 C ATOM 924 OG SER A 61 4.568 11.388 1.320 1.00 0.00 O ATOM 0 H SER A 61 4.006 8.831 1.690 1.00 0.00 H new ATOM 0 HA SER A 61 2.812 10.175 3.908 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.483 11.873 3.328 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.187 10.308 2.971 1.00 0.00 H new ATOM 0 HG SER A 61 5.267 12.072 1.259 1.00 0.00 H new ATOM 930 N ASN A 62 1.753 11.191 1.006 1.00 0.00 N ATOM 931 CA ASN A 62 0.669 11.965 0.358 1.00 0.00 C ATOM 932 C ASN A 62 -0.148 11.020 -0.520 1.00 0.00 C ATOM 933 O ASN A 62 -1.351 10.924 -0.394 1.00 0.00 O ATOM 934 CB ASN A 62 1.372 13.026 -0.493 1.00 0.00 C ATOM 935 CG ASN A 62 0.327 13.942 -1.136 1.00 0.00 C ATOM 936 OD1 ASN A 62 -0.819 13.564 -1.291 1.00 0.00 O ATOM 937 ND2 ASN A 62 0.674 15.140 -1.520 1.00 0.00 N ATOM 0 H ASN A 62 2.329 10.642 0.367 1.00 0.00 H new ATOM 0 HA ASN A 62 -0.009 12.429 1.075 1.00 0.00 H new ATOM 0 HB2 ASN A 62 2.052 13.611 0.126 1.00 0.00 H new ATOM 0 HB3 ASN A 62 1.975 12.547 -1.265 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -0.015 15.758 -1.949 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.634 15.459 -1.391 1.00 0.00 H new ATOM 944 N ARG A 63 0.516 10.321 -1.407 1.00 0.00 N ATOM 945 CA ARG A 63 -0.192 9.373 -2.326 1.00 0.00 C ATOM 946 C ARG A 63 0.721 8.211 -2.736 1.00 0.00 C ATOM 947 O ARG A 63 1.927 8.356 -2.808 1.00 0.00 O ATOM 948 CB ARG A 63 -0.508 10.219 -3.562 1.00 0.00 C ATOM 949 CG ARG A 63 -1.865 10.902 -3.407 1.00 0.00 C ATOM 950 CD ARG A 63 -1.958 12.060 -4.398 1.00 0.00 C ATOM 951 NE ARG A 63 -1.869 11.444 -5.759 1.00 0.00 N ATOM 952 CZ ARG A 63 -1.772 12.191 -6.843 1.00 0.00 C ATOM 953 NH1 ARG A 63 -1.646 13.497 -6.771 1.00 0.00 N ATOM 954 NH2 ARG A 63 -1.797 11.620 -8.017 1.00 0.00 N ATOM 0 H ARG A 63 1.527 10.366 -1.536 1.00 0.00 H new ATOM 0 HA ARG A 63 -1.072 8.936 -1.855 1.00 0.00 H new ATOM 0 HB2 ARG A 63 0.270 10.969 -3.705 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -0.511 9.589 -4.451 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -2.668 10.188 -3.587 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -1.987 11.269 -2.388 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -2.895 12.604 -4.276 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -1.151 12.775 -4.240 1.00 0.00 H new ATOM 0 HE ARG A 63 -1.884 10.428 -5.851 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -1.621 13.958 -5.861 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -1.573 14.050 -7.625 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -1.891 10.607 -8.089 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -1.723 12.187 -8.862 1.00 0.00 H new ATOM 968 N CYS A 64 0.149 7.078 -3.061 1.00 0.00 N ATOM 969 CA CYS A 64 0.974 5.928 -3.532 1.00 0.00 C ATOM 970 C CYS A 64 0.990 5.996 -5.074 1.00 0.00 C ATOM 971 O CYS A 64 -0.046 5.870 -5.696 1.00 0.00 O ATOM 972 CB CYS A 64 0.257 4.677 -3.013 1.00 0.00 C ATOM 973 SG CYS A 64 1.443 3.310 -2.870 1.00 0.00 S ATOM 0 H CYS A 64 -0.855 6.902 -3.020 1.00 0.00 H new ATOM 0 HA CYS A 64 2.006 5.929 -3.180 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.196 4.881 -2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.551 4.401 -3.691 1.00 0.00 H new ATOM 0 HG CYS A 64 0.931 2.367 -2.137 1.00 0.00 H new ATOM 978 N PRO A 65 2.146 6.272 -5.648 1.00 0.00 N ATOM 979 CA PRO A 65 2.234 6.448 -7.128 1.00 0.00 C ATOM 980 C PRO A 65 1.982 5.151 -7.904 1.00 0.00 C ATOM 981 O PRO A 65 1.442 5.181 -8.995 1.00 0.00 O ATOM 982 CB PRO A 65 3.670 6.932 -7.341 1.00 0.00 C ATOM 983 CG PRO A 65 4.425 6.427 -6.157 1.00 0.00 C ATOM 984 CD PRO A 65 3.463 6.428 -5.003 1.00 0.00 C ATOM 0 HA PRO A 65 1.474 7.137 -7.496 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.085 6.541 -8.270 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.715 8.019 -7.404 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.808 5.423 -6.341 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.285 7.063 -5.945 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.669 5.613 -4.309 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.523 7.355 -4.432 1.00 0.00 H new ATOM 992 N ILE A 66 2.376 4.024 -7.373 1.00 0.00 N ATOM 993 CA ILE A 66 2.163 2.740 -8.112 1.00 0.00 C ATOM 994 C ILE A 66 0.726 2.233 -7.964 1.00 0.00 C ATOM 995 O ILE A 66 0.170 1.668 -8.888 1.00 0.00 O ATOM 996 CB ILE A 66 3.180 1.756 -7.536 1.00 0.00 C ATOM 997 CG1 ILE A 66 3.138 0.463 -8.348 1.00 0.00 C ATOM 998 CG2 ILE A 66 2.872 1.446 -6.072 1.00 0.00 C ATOM 999 CD1 ILE A 66 4.338 -0.409 -7.982 1.00 0.00 C ATOM 0 H ILE A 66 2.833 3.934 -6.466 1.00 0.00 H new ATOM 0 HA ILE A 66 2.308 2.870 -9.184 1.00 0.00 H new ATOM 0 HB ILE A 66 4.172 2.205 -7.591 1.00 0.00 H new ATOM 0 HG12 ILE A 66 2.211 -0.074 -8.149 1.00 0.00 H new ATOM 0 HG13 ILE A 66 3.152 0.690 -9.414 1.00 0.00 H new ATOM 0 HG21 ILE A 66 3.610 0.743 -5.686 1.00 0.00 H new ATOM 0 HG22 ILE A 66 2.908 2.367 -5.490 1.00 0.00 H new ATOM 0 HG23 ILE A 66 1.878 1.006 -5.995 1.00 0.00 H new ATOM 0 HD11 ILE A 66 4.308 -1.332 -8.562 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.260 0.129 -8.204 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.304 -0.647 -6.919 1.00 0.00 H new ATOM 1011 N CYS A 67 0.115 2.437 -6.825 1.00 0.00 N ATOM 1012 CA CYS A 67 -1.295 1.973 -6.647 1.00 0.00 C ATOM 1013 C CYS A 67 -2.212 2.714 -7.626 1.00 0.00 C ATOM 1014 O CYS A 67 -3.322 2.292 -7.886 1.00 0.00 O ATOM 1015 CB CYS A 67 -1.666 2.311 -5.209 1.00 0.00 C ATOM 1016 SG CYS A 67 -1.159 0.956 -4.120 1.00 0.00 S ATOM 0 H CYS A 67 0.527 2.901 -6.016 1.00 0.00 H new ATOM 0 HA CYS A 67 -1.401 0.906 -6.843 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -1.179 3.238 -4.905 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.741 2.474 -5.128 1.00 0.00 H new ATOM 0 HG CYS A 67 -1.964 -0.052 -4.278 1.00 0.00 H new ATOM 1021 N LYS A 68 -1.753 3.821 -8.177 1.00 0.00 N ATOM 1022 CA LYS A 68 -2.590 4.597 -9.147 1.00 0.00 C ATOM 1023 C LYS A 68 -3.894 5.046 -8.490 1.00 0.00 C ATOM 1024 O LYS A 68 -4.875 5.300 -9.165 1.00 0.00 O ATOM 1025 CB LYS A 68 -2.879 3.633 -10.306 1.00 0.00 C ATOM 1026 CG LYS A 68 -2.698 4.350 -11.644 1.00 0.00 C ATOM 1027 CD LYS A 68 -2.819 3.330 -12.777 1.00 0.00 C ATOM 1028 CE LYS A 68 -4.245 2.773 -12.815 1.00 0.00 C ATOM 1029 NZ LYS A 68 -4.262 1.841 -13.975 1.00 0.00 N ATOM 0 H LYS A 68 -0.831 4.218 -7.993 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.079 5.498 -9.488 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -2.209 2.775 -10.251 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.896 3.249 -10.225 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -3.451 5.130 -11.758 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -1.725 4.839 -11.680 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -2.575 3.799 -13.730 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -2.105 2.520 -12.629 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -4.491 2.255 -11.888 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -4.977 3.571 -12.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -5.208 1.418 -14.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -4.030 2.364 -14.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -3.560 1.089 -13.826 1.00 0.00 H new ATOM 1043 N MET A 69 -3.915 5.158 -7.186 1.00 0.00 N ATOM 1044 CA MET A 69 -5.164 5.605 -6.505 1.00 0.00 C ATOM 1045 C MET A 69 -4.835 6.584 -5.360 1.00 0.00 C ATOM 1046 O MET A 69 -4.142 6.222 -4.429 1.00 0.00 O ATOM 1047 CB MET A 69 -5.813 4.330 -5.967 1.00 0.00 C ATOM 1048 CG MET A 69 -7.331 4.453 -6.110 1.00 0.00 C ATOM 1049 SD MET A 69 -8.009 5.258 -4.639 1.00 0.00 S ATOM 1050 CE MET A 69 -7.965 3.808 -3.560 1.00 0.00 C ATOM 0 H MET A 69 -3.127 4.961 -6.569 1.00 0.00 H new ATOM 0 HA MET A 69 -5.831 6.136 -7.184 1.00 0.00 H new ATOM 0 HB2 MET A 69 -5.451 3.461 -6.517 1.00 0.00 H new ATOM 0 HB3 MET A 69 -5.543 4.181 -4.922 1.00 0.00 H new ATOM 0 HG2 MET A 69 -7.578 5.031 -7.001 1.00 0.00 H new ATOM 0 HG3 MET A 69 -7.777 3.466 -6.236 1.00 0.00 H new ATOM 0 HE1 MET A 69 -8.980 3.449 -3.391 1.00 0.00 H new ATOM 0 HE2 MET A 69 -7.376 3.021 -4.032 1.00 0.00 H new ATOM 0 HE3 MET A 69 -7.512 4.078 -2.606 1.00 0.00 H new ATOM 1060 N PRO A 70 -5.334 7.803 -5.466 1.00 0.00 N ATOM 1061 CA PRO A 70 -5.066 8.821 -4.422 1.00 0.00 C ATOM 1062 C PRO A 70 -5.960 8.600 -3.198 1.00 0.00 C ATOM 1063 O PRO A 70 -7.029 8.026 -3.290 1.00 0.00 O ATOM 1064 CB PRO A 70 -5.404 10.139 -5.110 1.00 0.00 C ATOM 1065 CG PRO A 70 -6.396 9.790 -6.175 1.00 0.00 C ATOM 1066 CD PRO A 70 -6.182 8.345 -6.543 1.00 0.00 C ATOM 0 HA PRO A 70 -4.041 8.786 -4.052 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -5.823 10.855 -4.403 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -4.513 10.598 -5.538 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -7.413 9.947 -5.817 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -6.263 10.431 -7.047 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -7.129 7.809 -6.608 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -5.696 8.252 -7.514 1.00 0.00 H new ATOM 1074 N LEU A 71 -5.526 9.063 -2.055 1.00 0.00 N ATOM 1075 CA LEU A 71 -6.332 8.901 -0.804 1.00 0.00 C ATOM 1076 C LEU A 71 -6.113 10.121 0.107 1.00 0.00 C ATOM 1077 O LEU A 71 -5.466 10.016 1.130 1.00 0.00 O ATOM 1078 CB LEU A 71 -5.795 7.629 -0.133 1.00 0.00 C ATOM 1079 CG LEU A 71 -4.273 7.738 0.039 1.00 0.00 C ATOM 1080 CD1 LEU A 71 -3.860 7.176 1.398 1.00 0.00 C ATOM 1081 CD2 LEU A 71 -3.581 6.950 -1.077 1.00 0.00 C ATOM 0 H LEU A 71 -4.639 9.552 -1.932 1.00 0.00 H new ATOM 0 HA LEU A 71 -7.401 8.826 -1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -6.271 7.489 0.837 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -6.041 6.756 -0.737 1.00 0.00 H new ATOM 0 HG LEU A 71 -3.977 8.786 -0.015 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.779 7.257 1.512 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -4.352 7.741 2.190 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -4.154 6.128 1.463 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.500 7.025 -0.959 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -3.880 5.903 -1.023 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.869 7.360 -2.045 1.00 0.00 H new