USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=13 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 33 SER OG : rot -160:sc= 0 USER MOD Set 1.2: A 44 CYS SG : rot -126:sc= 0.501 USER MOD Set 1.3: A 47 HIS : no HD1:sc= -11.2! C(o=-12!,f=-12!) USER MOD Set 1.4: A 64 CYS SG : rot 162:sc= -0.191 USER MOD Set 1.5: A 67 CYS SG : rot 59:sc= -0.912 USER MOD Set 2.1: A 31 CYS SG : rot -137:sc= 0.58 USER MOD Set 2.2: A 34 CYS SG : rot 100:sc= 1.57 USER MOD Set 2.3: A 50 CYS SG : rot -110:sc= -0.134 USER MOD Set 2.4: A 53 CYS SG : rot -70:sc= -0.524 USER MOD Set 3.1: A 29 GLN : amide:sc= -4.81! C(o=-6.1!,f=-1.2!) USER MOD Set 3.2: A 48 TYR OH : rot 180:sc= -1.29 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 ASN : amide:sc= 0.319 K(o=0.32,f=-1.4) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -0.234 X(o=-0.23,f=-0.0015) USER MOD Single : A 46 ASN : amide:sc= -0.205 X(o=-0.21,f=0) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -160:sc= -0.586 USER MOD Single : A 59 SER OG : rot 180:sc= 0.111 USER MOD Single : A 61 SER OG : rot -159:sc= -0.029 USER MOD Single : A 62 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 68 LYS NZ :NH3+ 136:sc= -0.11 (180deg=-0.94) USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 412 N GLN A 29 4.931 -10.660 -0.794 1.00 0.00 N ATOM 413 CA GLN A 29 5.657 -11.727 -1.557 1.00 0.00 C ATOM 414 C GLN A 29 7.058 -11.232 -1.937 1.00 0.00 C ATOM 415 O GLN A 29 8.042 -11.580 -1.310 1.00 0.00 O ATOM 416 CB GLN A 29 4.813 -12.018 -2.833 1.00 0.00 C ATOM 417 CG GLN A 29 3.563 -11.115 -2.911 1.00 0.00 C ATOM 418 CD GLN A 29 2.786 -11.392 -4.195 1.00 0.00 C ATOM 419 OE1 GLN A 29 3.366 -11.624 -5.237 1.00 0.00 O ATOM 420 NE2 GLN A 29 1.483 -11.374 -4.159 1.00 0.00 N ATOM 0 HA GLN A 29 5.777 -12.632 -0.961 1.00 0.00 H new ATOM 0 HB2 GLN A 29 5.429 -11.864 -3.719 1.00 0.00 H new ATOM 0 HB3 GLN A 29 4.507 -13.064 -2.836 1.00 0.00 H new ATOM 0 HG2 GLN A 29 2.924 -11.292 -2.046 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.861 -10.067 -2.878 1.00 0.00 H new ATOM 0 HE21 GLN A 29 1.000 -11.179 -3.282 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.947 -11.555 -5.008 1.00 0.00 H new ATOM 429 N PHE A 30 7.151 -10.421 -2.955 1.00 0.00 N ATOM 430 CA PHE A 30 8.474 -9.891 -3.383 1.00 0.00 C ATOM 431 C PHE A 30 8.323 -8.436 -3.813 1.00 0.00 C ATOM 432 O PHE A 30 7.374 -8.089 -4.493 1.00 0.00 O ATOM 433 CB PHE A 30 8.878 -10.760 -4.569 1.00 0.00 C ATOM 434 CG PHE A 30 9.093 -12.178 -4.099 1.00 0.00 C ATOM 435 CD1 PHE A 30 10.360 -12.587 -3.664 1.00 0.00 C ATOM 436 CD2 PHE A 30 8.026 -13.085 -4.096 1.00 0.00 C ATOM 437 CE1 PHE A 30 10.558 -13.903 -3.225 1.00 0.00 C ATOM 438 CE2 PHE A 30 8.225 -14.400 -3.658 1.00 0.00 C ATOM 439 CZ PHE A 30 9.491 -14.809 -3.223 1.00 0.00 C ATOM 0 H PHE A 30 6.359 -10.101 -3.513 1.00 0.00 H new ATOM 0 HA PHE A 30 9.219 -9.920 -2.588 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.103 -10.732 -5.335 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.790 -10.373 -5.024 1.00 0.00 H new ATOM 0 HD1 PHE A 30 11.184 -11.889 -3.667 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.049 -12.770 -4.432 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.534 -14.218 -2.888 1.00 0.00 H new ATOM 0 HE2 PHE A 30 7.402 -15.099 -3.656 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.645 -15.823 -2.886 1.00 0.00 H new ATOM 449 N CYS A 31 9.240 -7.582 -3.437 1.00 0.00 N ATOM 450 CA CYS A 31 9.121 -6.158 -3.855 1.00 0.00 C ATOM 451 C CYS A 31 9.454 -6.034 -5.339 1.00 0.00 C ATOM 452 O CYS A 31 10.525 -6.399 -5.777 1.00 0.00 O ATOM 453 CB CYS A 31 10.127 -5.372 -3.015 1.00 0.00 C ATOM 454 SG CYS A 31 9.854 -3.594 -3.276 1.00 0.00 S ATOM 0 H CYS A 31 10.055 -7.807 -2.866 1.00 0.00 H new ATOM 0 HA CYS A 31 8.111 -5.777 -3.705 1.00 0.00 H new ATOM 0 HB2 CYS A 31 10.012 -5.620 -1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 31 11.145 -5.642 -3.296 1.00 0.00 H new ATOM 0 HG CYS A 31 10.999 -2.995 -3.413 1.00 0.00 H new ATOM 459 N LYS A 32 8.540 -5.530 -6.115 1.00 0.00 N ATOM 460 CA LYS A 32 8.802 -5.379 -7.575 1.00 0.00 C ATOM 461 C LYS A 32 9.278 -3.955 -7.893 1.00 0.00 C ATOM 462 O LYS A 32 9.692 -3.675 -9.002 1.00 0.00 O ATOM 463 CB LYS A 32 7.459 -5.651 -8.255 1.00 0.00 C ATOM 464 CG LYS A 32 7.086 -7.124 -8.077 1.00 0.00 C ATOM 465 CD LYS A 32 5.742 -7.395 -8.756 1.00 0.00 C ATOM 466 CE LYS A 32 5.380 -8.873 -8.599 1.00 0.00 C ATOM 467 NZ LYS A 32 4.068 -9.021 -9.289 1.00 0.00 N ATOM 0 H LYS A 32 7.621 -5.215 -5.804 1.00 0.00 H new ATOM 0 HA LYS A 32 9.581 -6.059 -7.918 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.686 -5.015 -7.825 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.520 -5.406 -9.315 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.858 -7.761 -8.508 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.026 -7.370 -7.017 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.966 -6.771 -8.313 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.797 -7.133 -9.813 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.137 -9.515 -9.048 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.308 -9.153 -7.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.752 -10.010 -9.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.366 -8.403 -8.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.170 -8.754 -10.289 1.00 0.00 H new ATOM 481 N SER A 33 9.207 -3.048 -6.941 1.00 0.00 N ATOM 482 CA SER A 33 9.638 -1.643 -7.221 1.00 0.00 C ATOM 483 C SER A 33 11.165 -1.516 -7.254 1.00 0.00 C ATOM 484 O SER A 33 11.743 -1.256 -8.293 1.00 0.00 O ATOM 485 CB SER A 33 9.076 -0.836 -6.054 1.00 0.00 C ATOM 486 OG SER A 33 7.670 -0.707 -6.209 1.00 0.00 O ATOM 0 H SER A 33 8.872 -3.221 -5.993 1.00 0.00 H new ATOM 0 HA SER A 33 9.283 -1.301 -8.193 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.306 -1.331 -5.110 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.542 0.149 -6.020 1.00 0.00 H new ATOM 0 HG SER A 33 7.349 0.047 -5.671 1.00 0.00 H new ATOM 492 N CYS A 34 11.829 -1.702 -6.133 1.00 0.00 N ATOM 493 CA CYS A 34 13.322 -1.592 -6.139 1.00 0.00 C ATOM 494 C CYS A 34 13.979 -2.894 -6.619 1.00 0.00 C ATOM 495 O CYS A 34 14.917 -2.868 -7.390 1.00 0.00 O ATOM 496 CB CYS A 34 13.767 -1.207 -4.714 1.00 0.00 C ATOM 497 SG CYS A 34 13.365 -2.506 -3.523 1.00 0.00 S ATOM 0 H CYS A 34 11.408 -1.921 -5.230 1.00 0.00 H new ATOM 0 HA CYS A 34 13.643 -0.824 -6.843 1.00 0.00 H new ATOM 0 HB2 CYS A 34 14.841 -1.022 -4.704 1.00 0.00 H new ATOM 0 HB3 CYS A 34 13.281 -0.277 -4.418 1.00 0.00 H new ATOM 0 HG CYS A 34 14.425 -3.219 -3.284 1.00 0.00 H new ATOM 502 N TRP A 35 13.512 -4.038 -6.158 1.00 0.00 N ATOM 503 CA TRP A 35 14.128 -5.353 -6.570 1.00 0.00 C ATOM 504 C TRP A 35 13.498 -6.491 -5.757 1.00 0.00 C ATOM 505 O TRP A 35 12.739 -6.253 -4.841 1.00 0.00 O ATOM 506 CB TRP A 35 15.643 -5.266 -6.263 1.00 0.00 C ATOM 507 CG TRP A 35 15.877 -4.605 -4.933 1.00 0.00 C ATOM 508 CD1 TRP A 35 15.329 -5.000 -3.760 1.00 0.00 C ATOM 509 CD2 TRP A 35 16.683 -3.428 -4.630 1.00 0.00 C ATOM 510 NE1 TRP A 35 15.768 -4.158 -2.754 1.00 0.00 N ATOM 511 CE2 TRP A 35 16.601 -3.171 -3.240 1.00 0.00 C ATOM 512 CE3 TRP A 35 17.478 -2.576 -5.416 1.00 0.00 C ATOM 513 CZ2 TRP A 35 17.279 -2.102 -2.653 1.00 0.00 C ATOM 514 CZ3 TRP A 35 18.160 -1.498 -4.828 1.00 0.00 C ATOM 515 CH2 TRP A 35 18.064 -1.264 -3.449 1.00 0.00 C ATOM 0 H TRP A 35 12.727 -4.119 -5.511 1.00 0.00 H new ATOM 0 HA TRP A 35 13.959 -5.549 -7.629 1.00 0.00 H new ATOM 0 HB2 TRP A 35 16.077 -6.266 -6.259 1.00 0.00 H new ATOM 0 HB3 TRP A 35 16.147 -4.703 -7.049 1.00 0.00 H new ATOM 0 HD1 TRP A 35 14.658 -5.836 -3.631 1.00 0.00 H new ATOM 0 HE1 TRP A 35 15.508 -4.255 -1.773 1.00 0.00 H new ATOM 0 HE3 TRP A 35 17.565 -2.751 -6.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 17.198 -1.924 -1.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 18.762 -0.845 -5.442 1.00 0.00 H new ATOM 0 HH2 TRP A 35 18.596 -0.437 -3.003 1.00 0.00 H new ATOM 526 N PHE A 36 13.817 -7.722 -6.077 1.00 0.00 N ATOM 527 CA PHE A 36 13.239 -8.881 -5.321 1.00 0.00 C ATOM 528 C PHE A 36 13.985 -9.088 -3.996 1.00 0.00 C ATOM 529 O PHE A 36 15.087 -9.600 -3.968 1.00 0.00 O ATOM 530 CB PHE A 36 13.459 -10.092 -6.229 1.00 0.00 C ATOM 531 CG PHE A 36 12.640 -9.968 -7.498 1.00 0.00 C ATOM 532 CD1 PHE A 36 11.322 -10.440 -7.530 1.00 0.00 C ATOM 533 CD2 PHE A 36 13.209 -9.404 -8.648 1.00 0.00 C ATOM 534 CE1 PHE A 36 10.573 -10.350 -8.711 1.00 0.00 C ATOM 535 CE2 PHE A 36 12.458 -9.310 -9.828 1.00 0.00 C ATOM 536 CZ PHE A 36 11.141 -9.784 -9.861 1.00 0.00 C ATOM 0 H PHE A 36 14.455 -7.976 -6.831 1.00 0.00 H new ATOM 0 HA PHE A 36 12.188 -8.722 -5.078 1.00 0.00 H new ATOM 0 HB2 PHE A 36 14.516 -10.177 -6.480 1.00 0.00 H new ATOM 0 HB3 PHE A 36 13.183 -11.004 -5.700 1.00 0.00 H new ATOM 0 HD1 PHE A 36 10.882 -10.874 -6.644 1.00 0.00 H new ATOM 0 HD2 PHE A 36 14.226 -9.042 -8.625 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.558 -10.717 -8.735 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.896 -8.871 -10.713 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.564 -9.714 -10.771 1.00 0.00 H new ATOM 546 N GLU A 37 13.379 -8.704 -2.900 1.00 0.00 N ATOM 547 CA GLU A 37 14.021 -8.879 -1.558 1.00 0.00 C ATOM 548 C GLU A 37 12.964 -9.220 -0.501 1.00 0.00 C ATOM 549 O GLU A 37 11.817 -8.832 -0.610 1.00 0.00 O ATOM 550 CB GLU A 37 14.679 -7.530 -1.232 1.00 0.00 C ATOM 551 CG GLU A 37 15.945 -7.369 -2.076 1.00 0.00 C ATOM 552 CD GLU A 37 16.990 -8.413 -1.661 1.00 0.00 C ATOM 553 OE1 GLU A 37 16.900 -8.916 -0.550 1.00 0.00 O ATOM 554 OE2 GLU A 37 17.861 -8.698 -2.466 1.00 0.00 O ATOM 0 H GLU A 37 12.456 -8.271 -2.877 1.00 0.00 H new ATOM 0 HA GLU A 37 14.747 -9.692 -1.564 1.00 0.00 H new ATOM 0 HB2 GLU A 37 13.985 -6.715 -1.437 1.00 0.00 H new ATOM 0 HB3 GLU A 37 14.926 -7.479 -0.172 1.00 0.00 H new ATOM 0 HG2 GLU A 37 15.704 -7.484 -3.133 1.00 0.00 H new ATOM 0 HG3 GLU A 37 16.351 -6.366 -1.949 1.00 0.00 H new ATOM 561 N ASN A 38 13.351 -9.937 0.521 1.00 0.00 N ATOM 562 CA ASN A 38 12.387 -10.305 1.603 1.00 0.00 C ATOM 563 C ASN A 38 12.881 -9.776 2.958 1.00 0.00 C ATOM 564 O ASN A 38 12.461 -10.239 4.000 1.00 0.00 O ATOM 565 CB ASN A 38 12.359 -11.834 1.602 1.00 0.00 C ATOM 566 CG ASN A 38 11.689 -12.331 0.318 1.00 0.00 C ATOM 567 OD1 ASN A 38 10.952 -11.604 -0.320 1.00 0.00 O ATOM 568 ND2 ASN A 38 11.919 -13.547 -0.093 1.00 0.00 N ATOM 0 H ASN A 38 14.300 -10.286 0.655 1.00 0.00 H new ATOM 0 HA ASN A 38 11.398 -9.878 1.438 1.00 0.00 H new ATOM 0 HB2 ASN A 38 13.373 -12.227 1.671 1.00 0.00 H new ATOM 0 HB3 ASN A 38 11.815 -12.199 2.473 1.00 0.00 H new ATOM 0 HD21 ASN A 38 11.481 -13.887 -0.949 1.00 0.00 H new ATOM 0 HD22 ASN A 38 12.537 -14.158 0.441 1.00 0.00 H new ATOM 575 N LYS A 39 13.783 -8.824 2.946 1.00 0.00 N ATOM 576 CA LYS A 39 14.323 -8.273 4.230 1.00 0.00 C ATOM 577 C LYS A 39 13.221 -7.578 5.041 1.00 0.00 C ATOM 578 O LYS A 39 13.111 -7.767 6.238 1.00 0.00 O ATOM 579 CB LYS A 39 15.393 -7.267 3.800 1.00 0.00 C ATOM 580 CG LYS A 39 16.563 -8.017 3.157 1.00 0.00 C ATOM 581 CD LYS A 39 17.617 -7.013 2.686 1.00 0.00 C ATOM 582 CE LYS A 39 18.782 -7.762 2.034 1.00 0.00 C ATOM 583 NZ LYS A 39 19.729 -6.697 1.604 1.00 0.00 N ATOM 0 H LYS A 39 14.169 -8.404 2.101 1.00 0.00 H new ATOM 0 HA LYS A 39 14.723 -9.056 4.873 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.973 -6.551 3.094 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.741 -6.698 4.662 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.002 -8.711 3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.209 -8.611 2.314 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.177 -6.314 1.975 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.976 -6.424 3.530 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.253 -8.449 2.737 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.444 -8.356 1.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.556 -7.132 1.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 19.255 -6.062 0.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 20.039 -6.152 2.434 1.00 0.00 H new ATOM 597 N GLY A 40 12.410 -6.774 4.400 1.00 0.00 N ATOM 598 CA GLY A 40 11.315 -6.062 5.129 1.00 0.00 C ATOM 599 C GLY A 40 10.203 -5.702 4.146 1.00 0.00 C ATOM 600 O GLY A 40 9.825 -4.555 4.018 1.00 0.00 O ATOM 0 H GLY A 40 12.459 -6.579 3.400 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.922 -6.694 5.925 1.00 0.00 H new ATOM 0 HA3 GLY A 40 11.704 -5.160 5.602 1.00 0.00 H new ATOM 604 N LEU A 41 9.688 -6.675 3.447 1.00 0.00 N ATOM 605 CA LEU A 41 8.606 -6.401 2.452 1.00 0.00 C ATOM 606 C LEU A 41 7.301 -5.996 3.148 1.00 0.00 C ATOM 607 O LEU A 41 6.865 -6.619 4.098 1.00 0.00 O ATOM 608 CB LEU A 41 8.420 -7.714 1.695 1.00 0.00 C ATOM 609 CG LEU A 41 7.381 -7.536 0.586 1.00 0.00 C ATOM 610 CD1 LEU A 41 7.866 -6.495 -0.429 1.00 0.00 C ATOM 611 CD2 LEU A 41 7.185 -8.873 -0.115 1.00 0.00 C ATOM 0 H LEU A 41 9.969 -7.653 3.520 1.00 0.00 H new ATOM 0 HA LEU A 41 8.870 -5.575 1.791 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.370 -8.034 1.267 1.00 0.00 H new ATOM 0 HB3 LEU A 41 8.100 -8.497 2.382 1.00 0.00 H new ATOM 0 HG LEU A 41 6.441 -7.194 1.018 1.00 0.00 H new ATOM 0 HD11 LEU A 41 7.119 -6.376 -1.214 1.00 0.00 H new ATOM 0 HD12 LEU A 41 8.019 -5.540 0.074 1.00 0.00 H new ATOM 0 HD13 LEU A 41 8.806 -6.827 -0.870 1.00 0.00 H new ATOM 0 HD21 LEU A 41 6.446 -8.763 -0.909 1.00 0.00 H new ATOM 0 HD22 LEU A 41 8.132 -9.202 -0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 41 6.836 -9.613 0.605 1.00 0.00 H new ATOM 623 N VAL A 42 6.671 -4.967 2.650 1.00 0.00 N ATOM 624 CA VAL A 42 5.376 -4.503 3.224 1.00 0.00 C ATOM 625 C VAL A 42 4.364 -4.403 2.084 1.00 0.00 C ATOM 626 O VAL A 42 4.505 -3.596 1.185 1.00 0.00 O ATOM 627 CB VAL A 42 5.677 -3.120 3.810 1.00 0.00 C ATOM 628 CG1 VAL A 42 4.404 -2.524 4.414 1.00 0.00 C ATOM 629 CG2 VAL A 42 6.740 -3.250 4.903 1.00 0.00 C ATOM 0 H VAL A 42 7.005 -4.420 1.857 1.00 0.00 H new ATOM 0 HA VAL A 42 4.967 -5.169 3.984 1.00 0.00 H new ATOM 0 HB VAL A 42 6.041 -2.467 3.017 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.624 -1.541 4.829 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.644 -2.429 3.639 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.036 -3.178 5.205 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.955 -2.266 5.320 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.373 -3.907 5.692 1.00 0.00 H new ATOM 0 HG23 VAL A 42 7.651 -3.670 4.476 1.00 0.00 H new ATOM 639 N GLU A 43 3.363 -5.233 2.098 1.00 0.00 N ATOM 640 CA GLU A 43 2.366 -5.216 0.992 1.00 0.00 C ATOM 641 C GLU A 43 1.526 -3.935 0.982 1.00 0.00 C ATOM 642 O GLU A 43 0.928 -3.548 1.967 1.00 0.00 O ATOM 643 CB GLU A 43 1.476 -6.447 1.237 1.00 0.00 C ATOM 644 CG GLU A 43 0.681 -6.278 2.540 1.00 0.00 C ATOM 645 CD GLU A 43 -0.076 -7.568 2.859 1.00 0.00 C ATOM 646 OE1 GLU A 43 -0.524 -8.217 1.928 1.00 0.00 O ATOM 647 OE2 GLU A 43 -0.190 -7.889 4.032 1.00 0.00 O ATOM 0 H GLU A 43 3.190 -5.924 2.828 1.00 0.00 H new ATOM 0 HA GLU A 43 2.862 -5.243 0.022 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.791 -6.582 0.400 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.092 -7.345 1.292 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.357 -6.031 3.359 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.020 -5.449 2.444 1.00 0.00 H new ATOM 654 N CYS A 44 1.422 -3.334 -0.166 1.00 0.00 N ATOM 655 CA CYS A 44 0.547 -2.140 -0.337 1.00 0.00 C ATOM 656 C CYS A 44 -0.839 -2.722 -0.626 1.00 0.00 C ATOM 657 O CYS A 44 -0.963 -3.930 -0.748 1.00 0.00 O ATOM 658 CB CYS A 44 1.100 -1.395 -1.558 1.00 0.00 C ATOM 659 SG CYS A 44 0.955 0.402 -1.355 1.00 0.00 S ATOM 0 H CYS A 44 1.915 -3.624 -1.011 1.00 0.00 H new ATOM 0 HA CYS A 44 0.506 -1.460 0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.146 -1.663 -1.707 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.560 -1.707 -2.452 1.00 0.00 H new ATOM 0 HG CYS A 44 0.319 0.904 -2.372 1.00 0.00 H new ATOM 664 N ASN A 45 -1.889 -1.937 -0.722 1.00 0.00 N ATOM 665 CA ASN A 45 -3.233 -2.564 -0.991 1.00 0.00 C ATOM 666 C ASN A 45 -3.153 -3.475 -2.233 1.00 0.00 C ATOM 667 O ASN A 45 -3.155 -4.687 -2.119 1.00 0.00 O ATOM 668 CB ASN A 45 -4.177 -1.390 -1.257 1.00 0.00 C ATOM 669 CG ASN A 45 -4.574 -0.743 0.070 1.00 0.00 C ATOM 670 OD1 ASN A 45 -4.459 0.455 0.232 1.00 0.00 O ATOM 671 ND2 ASN A 45 -5.046 -1.489 1.031 1.00 0.00 N ATOM 0 H ASN A 45 -1.881 -0.921 -0.630 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.572 -3.180 -0.159 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -3.690 -0.657 -1.900 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.065 -1.737 -1.785 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -5.318 -1.066 1.918 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -5.143 -2.495 0.895 1.00 0.00 H new ATOM 678 N ASN A 46 -3.026 -2.900 -3.399 1.00 0.00 N ATOM 679 CA ASN A 46 -2.878 -3.721 -4.643 1.00 0.00 C ATOM 680 C ASN A 46 -1.453 -3.602 -5.217 1.00 0.00 C ATOM 681 O ASN A 46 -1.266 -3.646 -6.417 1.00 0.00 O ATOM 682 CB ASN A 46 -3.916 -3.168 -5.614 1.00 0.00 C ATOM 683 CG ASN A 46 -5.312 -3.414 -5.035 1.00 0.00 C ATOM 684 OD1 ASN A 46 -6.122 -2.511 -4.967 1.00 0.00 O ATOM 685 ND2 ASN A 46 -5.628 -4.610 -4.613 1.00 0.00 N ATOM 0 H ASN A 46 -3.018 -1.891 -3.547 1.00 0.00 H new ATOM 0 HA ASN A 46 -3.034 -4.783 -4.451 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -3.755 -2.102 -5.772 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -3.820 -3.652 -6.586 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -6.555 -4.786 -4.226 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -4.947 -5.367 -4.671 1.00 0.00 H new ATOM 692 N HIS A 47 -0.458 -3.395 -4.385 1.00 0.00 N ATOM 693 CA HIS A 47 0.942 -3.211 -4.905 1.00 0.00 C ATOM 694 C HIS A 47 1.972 -3.676 -3.842 1.00 0.00 C ATOM 695 O HIS A 47 1.664 -3.728 -2.674 1.00 0.00 O ATOM 696 CB HIS A 47 0.972 -1.683 -5.192 1.00 0.00 C ATOM 697 CG HIS A 47 2.339 -1.071 -5.005 1.00 0.00 C ATOM 698 ND1 HIS A 47 2.534 0.124 -4.310 1.00 0.00 N ATOM 699 CD2 HIS A 47 3.586 -1.483 -5.393 1.00 0.00 C ATOM 700 CE1 HIS A 47 3.852 0.371 -4.298 1.00 0.00 C ATOM 701 NE2 HIS A 47 4.533 -0.577 -4.940 1.00 0.00 N ATOM 0 H HIS A 47 -0.552 -3.345 -3.371 1.00 0.00 H new ATOM 0 HA HIS A 47 1.200 -3.796 -5.788 1.00 0.00 H new ATOM 0 HB2 HIS A 47 0.638 -1.505 -6.214 1.00 0.00 H new ATOM 0 HB3 HIS A 47 0.263 -1.182 -4.533 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.799 -2.375 -5.963 1.00 0.00 H new ATOM 0 HE1 HIS A 47 4.305 1.231 -3.827 1.00 0.00 H new ATOM 0 HE2 HIS A 47 5.543 -0.626 -5.071 1.00 0.00 H new ATOM 709 N TYR A 48 3.175 -4.043 -4.237 1.00 0.00 N ATOM 710 CA TYR A 48 4.186 -4.514 -3.226 1.00 0.00 C ATOM 711 C TYR A 48 5.289 -3.470 -3.014 1.00 0.00 C ATOM 712 O TYR A 48 5.886 -2.983 -3.954 1.00 0.00 O ATOM 713 CB TYR A 48 4.840 -5.775 -3.806 1.00 0.00 C ATOM 714 CG TYR A 48 3.803 -6.740 -4.313 1.00 0.00 C ATOM 715 CD1 TYR A 48 3.117 -7.568 -3.421 1.00 0.00 C ATOM 716 CD2 TYR A 48 3.538 -6.806 -5.683 1.00 0.00 C ATOM 717 CE1 TYR A 48 2.161 -8.469 -3.903 1.00 0.00 C ATOM 718 CE2 TYR A 48 2.583 -7.704 -6.167 1.00 0.00 C ATOM 719 CZ TYR A 48 1.894 -8.536 -5.279 1.00 0.00 C ATOM 720 OH TYR A 48 0.954 -9.423 -5.761 1.00 0.00 O ATOM 0 H TYR A 48 3.498 -4.037 -5.205 1.00 0.00 H new ATOM 0 HA TYR A 48 3.690 -4.694 -2.272 1.00 0.00 H new ATOM 0 HB2 TYR A 48 5.512 -5.499 -4.619 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.447 -6.258 -3.041 1.00 0.00 H new ATOM 0 HD1 TYR A 48 3.324 -7.513 -2.362 1.00 0.00 H new ATOM 0 HD2 TYR A 48 4.071 -6.163 -6.368 1.00 0.00 H new ATOM 0 HE1 TYR A 48 1.629 -9.112 -3.217 1.00 0.00 H new ATOM 0 HE2 TYR A 48 2.377 -7.755 -7.226 1.00 0.00 H new ATOM 0 HH TYR A 48 0.894 -9.338 -6.735 1.00 0.00 H new ATOM 730 N LEU A 49 5.596 -3.184 -1.777 1.00 0.00 N ATOM 731 CA LEU A 49 6.705 -2.237 -1.447 1.00 0.00 C ATOM 732 C LEU A 49 7.443 -2.776 -0.225 1.00 0.00 C ATOM 733 O LEU A 49 6.844 -3.399 0.623 1.00 0.00 O ATOM 734 CB LEU A 49 6.067 -0.875 -1.129 1.00 0.00 C ATOM 735 CG LEU A 49 6.393 0.121 -2.251 1.00 0.00 C ATOM 736 CD1 LEU A 49 5.781 1.485 -1.936 1.00 0.00 C ATOM 737 CD2 LEU A 49 7.908 0.290 -2.386 1.00 0.00 C ATOM 0 H LEU A 49 5.117 -3.573 -0.965 1.00 0.00 H new ATOM 0 HA LEU A 49 7.410 -2.132 -2.271 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.987 -0.983 -1.027 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.441 -0.500 -0.176 1.00 0.00 H new ATOM 0 HG LEU A 49 5.980 -0.268 -3.182 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.018 2.184 -2.738 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.699 1.387 -1.848 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.189 1.859 -0.997 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.125 0.999 -3.185 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.317 0.664 -1.448 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.362 -0.673 -2.622 1.00 0.00 H new ATOM 749 N CYS A 50 8.724 -2.545 -0.113 1.00 0.00 N ATOM 750 CA CYS A 50 9.458 -3.059 1.083 1.00 0.00 C ATOM 751 C CYS A 50 9.916 -1.883 1.957 1.00 0.00 C ATOM 752 O CYS A 50 10.074 -0.779 1.485 1.00 0.00 O ATOM 753 CB CYS A 50 10.628 -3.915 0.549 1.00 0.00 C ATOM 754 SG CYS A 50 11.891 -2.898 -0.244 1.00 0.00 S ATOM 0 H CYS A 50 9.289 -2.030 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 50 8.830 -3.677 1.724 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.074 -4.475 1.371 1.00 0.00 H new ATOM 0 HB3 CYS A 50 10.248 -4.646 -0.165 1.00 0.00 H new ATOM 0 HG CYS A 50 11.871 -3.104 -1.527 1.00 0.00 H new ATOM 759 N LEU A 51 10.113 -2.124 3.223 1.00 0.00 N ATOM 760 CA LEU A 51 10.529 -1.038 4.160 1.00 0.00 C ATOM 761 C LEU A 51 11.837 -0.396 3.695 1.00 0.00 C ATOM 762 O LEU A 51 12.097 0.761 3.966 1.00 0.00 O ATOM 763 CB LEU A 51 10.736 -1.729 5.506 1.00 0.00 C ATOM 764 CG LEU A 51 10.577 -0.709 6.630 1.00 0.00 C ATOM 765 CD1 LEU A 51 9.121 -0.688 7.097 1.00 0.00 C ATOM 766 CD2 LEU A 51 11.483 -1.093 7.800 1.00 0.00 C ATOM 0 H LEU A 51 10.002 -3.041 3.656 1.00 0.00 H new ATOM 0 HA LEU A 51 9.784 -0.244 4.212 1.00 0.00 H new ATOM 0 HB2 LEU A 51 10.014 -2.536 5.628 1.00 0.00 H new ATOM 0 HB3 LEU A 51 11.728 -2.180 5.547 1.00 0.00 H new ATOM 0 HG LEU A 51 10.856 0.280 6.265 1.00 0.00 H new ATOM 0 HD11 LEU A 51 9.007 0.040 7.900 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.475 -0.413 6.263 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.842 -1.676 7.462 1.00 0.00 H new ATOM 0 HD21 LEU A 51 11.369 -0.364 8.603 1.00 0.00 H new ATOM 0 HD22 LEU A 51 11.206 -2.082 8.166 1.00 0.00 H new ATOM 0 HD23 LEU A 51 12.521 -1.107 7.467 1.00 0.00 H new ATOM 778 N ASN A 52 12.666 -1.139 3.003 1.00 0.00 N ATOM 779 CA ASN A 52 13.963 -0.562 2.533 1.00 0.00 C ATOM 780 C ASN A 52 13.720 0.648 1.619 1.00 0.00 C ATOM 781 O ASN A 52 14.268 1.712 1.841 1.00 0.00 O ATOM 782 CB ASN A 52 14.637 -1.686 1.745 1.00 0.00 C ATOM 783 CG ASN A 52 15.480 -2.533 2.688 1.00 0.00 C ATOM 784 OD1 ASN A 52 15.043 -3.568 3.150 1.00 0.00 O ATOM 785 ND2 ASN A 52 16.680 -2.135 2.995 1.00 0.00 N ATOM 0 H ASN A 52 12.502 -2.112 2.745 1.00 0.00 H new ATOM 0 HA ASN A 52 14.575 -0.214 3.365 1.00 0.00 H new ATOM 0 HB2 ASN A 52 13.884 -2.305 1.258 1.00 0.00 H new ATOM 0 HB3 ASN A 52 15.263 -1.267 0.957 1.00 0.00 H new ATOM 0 HD21 ASN A 52 17.257 -2.692 3.625 1.00 0.00 H new ATOM 0 HD22 ASN A 52 17.044 -1.266 2.605 1.00 0.00 H new ATOM 792 N CYS A 53 12.888 0.505 0.610 1.00 0.00 N ATOM 793 CA CYS A 53 12.601 1.667 -0.293 1.00 0.00 C ATOM 794 C CYS A 53 11.356 2.418 0.186 1.00 0.00 C ATOM 795 O CYS A 53 11.214 3.608 -0.023 1.00 0.00 O ATOM 796 CB CYS A 53 12.436 1.091 -1.712 1.00 0.00 C ATOM 797 SG CYS A 53 10.985 0.010 -1.834 1.00 0.00 S ATOM 0 H CYS A 53 12.400 -0.359 0.375 1.00 0.00 H new ATOM 0 HA CYS A 53 13.410 2.398 -0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 53 12.342 1.908 -2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 53 13.331 0.531 -1.983 1.00 0.00 H new ATOM 0 HG CYS A 53 11.201 -1.083 -1.164 1.00 0.00 H new ATOM 802 N LEU A 54 10.452 1.720 0.829 1.00 0.00 N ATOM 803 CA LEU A 54 9.198 2.372 1.325 1.00 0.00 C ATOM 804 C LEU A 54 9.546 3.488 2.311 1.00 0.00 C ATOM 805 O LEU A 54 8.994 4.564 2.248 1.00 0.00 O ATOM 806 CB LEU A 54 8.419 1.248 2.023 1.00 0.00 C ATOM 807 CG LEU A 54 7.132 1.791 2.633 1.00 0.00 C ATOM 808 CD1 LEU A 54 6.133 0.650 2.791 1.00 0.00 C ATOM 809 CD2 LEU A 54 7.418 2.390 4.014 1.00 0.00 C ATOM 0 H LEU A 54 10.528 0.723 1.033 1.00 0.00 H new ATOM 0 HA LEU A 54 8.617 2.828 0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 54 8.185 0.460 1.307 1.00 0.00 H new ATOM 0 HB3 LEU A 54 9.036 0.798 2.801 1.00 0.00 H new ATOM 0 HG LEU A 54 6.726 2.563 1.979 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.210 1.032 3.227 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.920 0.215 1.815 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.554 -0.114 3.445 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.493 2.775 4.442 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.827 1.619 4.667 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.138 3.202 3.916 1.00 0.00 H new ATOM 821 N THR A 55 10.448 3.233 3.220 1.00 0.00 N ATOM 822 CA THR A 55 10.837 4.283 4.211 1.00 0.00 C ATOM 823 C THR A 55 11.508 5.469 3.500 1.00 0.00 C ATOM 824 O THR A 55 11.207 6.615 3.773 1.00 0.00 O ATOM 825 CB THR A 55 11.816 3.591 5.167 1.00 0.00 C ATOM 826 OG1 THR A 55 11.145 2.542 5.848 1.00 0.00 O ATOM 827 CG2 THR A 55 12.363 4.600 6.185 1.00 0.00 C ATOM 0 H THR A 55 10.934 2.342 3.321 1.00 0.00 H new ATOM 0 HA THR A 55 9.975 4.687 4.742 1.00 0.00 H new ATOM 0 HB THR A 55 12.648 3.183 4.594 1.00 0.00 H new ATOM 0 HG1 THR A 55 11.641 2.310 6.661 1.00 0.00 H new ATOM 0 HG21 THR A 55 13.057 4.097 6.859 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.883 5.401 5.660 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.538 5.019 6.761 1.00 0.00 H new ATOM 835 N LEU A 56 12.423 5.199 2.597 1.00 0.00 N ATOM 836 CA LEU A 56 13.126 6.311 1.876 1.00 0.00 C ATOM 837 C LEU A 56 12.131 7.135 1.058 1.00 0.00 C ATOM 838 O LEU A 56 12.177 8.350 1.063 1.00 0.00 O ATOM 839 CB LEU A 56 14.148 5.623 0.963 1.00 0.00 C ATOM 840 CG LEU A 56 14.939 6.674 0.172 1.00 0.00 C ATOM 841 CD1 LEU A 56 15.710 7.584 1.135 1.00 0.00 C ATOM 842 CD2 LEU A 56 15.929 5.967 -0.754 1.00 0.00 C ATOM 0 H LEU A 56 12.713 4.259 2.328 1.00 0.00 H new ATOM 0 HA LEU A 56 13.607 7.003 2.567 1.00 0.00 H new ATOM 0 HB2 LEU A 56 14.829 5.016 1.559 1.00 0.00 H new ATOM 0 HB3 LEU A 56 13.638 4.948 0.276 1.00 0.00 H new ATOM 0 HG LEU A 56 14.246 7.278 -0.415 1.00 0.00 H new ATOM 0 HD11 LEU A 56 16.268 8.327 0.565 1.00 0.00 H new ATOM 0 HD12 LEU A 56 15.008 8.089 1.799 1.00 0.00 H new ATOM 0 HD13 LEU A 56 16.402 6.985 1.726 1.00 0.00 H new ATOM 0 HD21 LEU A 56 16.493 6.709 -1.318 1.00 0.00 H new ATOM 0 HD22 LEU A 56 16.616 5.364 -0.160 1.00 0.00 H new ATOM 0 HD23 LEU A 56 15.385 5.323 -1.445 1.00 0.00 H new ATOM 854 N LEU A 57 11.230 6.489 0.366 1.00 0.00 N ATOM 855 CA LEU A 57 10.227 7.247 -0.440 1.00 0.00 C ATOM 856 C LEU A 57 8.892 7.335 0.301 1.00 0.00 C ATOM 857 O LEU A 57 7.889 7.675 -0.292 1.00 0.00 O ATOM 858 CB LEU A 57 10.029 6.436 -1.722 1.00 0.00 C ATOM 859 CG LEU A 57 9.125 7.223 -2.693 1.00 0.00 C ATOM 860 CD1 LEU A 57 9.753 7.228 -4.085 1.00 0.00 C ATOM 861 CD2 LEU A 57 7.732 6.577 -2.774 1.00 0.00 C ATOM 0 H LEU A 57 11.145 5.473 0.324 1.00 0.00 H new ATOM 0 HA LEU A 57 10.570 8.263 -0.633 1.00 0.00 H new ATOM 0 HB2 LEU A 57 10.993 6.233 -2.189 1.00 0.00 H new ATOM 0 HB3 LEU A 57 9.578 5.471 -1.489 1.00 0.00 H new ATOM 0 HG LEU A 57 9.024 8.244 -2.324 1.00 0.00 H new ATOM 0 HD11 LEU A 57 9.114 7.784 -4.771 1.00 0.00 H new ATOM 0 HD12 LEU A 57 10.734 7.700 -4.040 1.00 0.00 H new ATOM 0 HD13 LEU A 57 9.860 6.203 -4.440 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.107 7.145 -3.463 1.00 0.00 H new ATOM 0 HD22 LEU A 57 7.827 5.551 -3.131 1.00 0.00 H new ATOM 0 HD23 LEU A 57 7.273 6.576 -1.785 1.00 0.00 H new ATOM 873 N LEU A 58 8.846 7.002 1.578 1.00 0.00 N ATOM 874 CA LEU A 58 7.539 7.026 2.327 1.00 0.00 C ATOM 875 C LEU A 58 6.579 6.032 1.673 1.00 0.00 C ATOM 876 O LEU A 58 6.516 5.938 0.462 1.00 0.00 O ATOM 877 CB LEU A 58 6.986 8.460 2.224 1.00 0.00 C ATOM 878 CG LEU A 58 7.337 9.238 3.488 1.00 0.00 C ATOM 879 CD1 LEU A 58 7.319 10.745 3.181 1.00 0.00 C ATOM 880 CD2 LEU A 58 6.314 8.904 4.583 1.00 0.00 C ATOM 0 H LEU A 58 9.654 6.716 2.131 1.00 0.00 H new ATOM 0 HA LEU A 58 7.665 6.747 3.373 1.00 0.00 H new ATOM 0 HB2 LEU A 58 7.404 8.959 1.350 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.905 8.434 2.090 1.00 0.00 H new ATOM 0 HG LEU A 58 8.333 8.961 3.834 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.570 11.303 4.083 1.00 0.00 H new ATOM 0 HD12 LEU A 58 8.049 10.967 2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.325 11.035 2.839 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.558 9.457 5.490 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.316 9.183 4.246 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.340 7.834 4.792 1.00 0.00 H new ATOM 892 N SER A 59 5.816 5.288 2.437 1.00 0.00 N ATOM 893 CA SER A 59 4.866 4.337 1.783 1.00 0.00 C ATOM 894 C SER A 59 3.807 5.178 1.074 1.00 0.00 C ATOM 895 O SER A 59 3.745 5.234 -0.139 1.00 0.00 O ATOM 896 CB SER A 59 4.259 3.497 2.902 1.00 0.00 C ATOM 897 OG SER A 59 3.628 4.348 3.846 1.00 0.00 O ATOM 0 H SER A 59 5.808 5.296 3.457 1.00 0.00 H new ATOM 0 HA SER A 59 5.337 3.679 1.052 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.535 2.793 2.491 1.00 0.00 H new ATOM 0 HB3 SER A 59 5.035 2.908 3.390 1.00 0.00 H new ATOM 0 HG SER A 59 3.237 3.807 4.564 1.00 0.00 H new ATOM 903 N VAL A 60 3.026 5.885 1.839 1.00 0.00 N ATOM 904 CA VAL A 60 2.001 6.795 1.263 1.00 0.00 C ATOM 905 C VAL A 60 1.875 8.025 2.158 1.00 0.00 C ATOM 906 O VAL A 60 0.839 8.258 2.755 1.00 0.00 O ATOM 907 CB VAL A 60 0.683 6.018 1.234 1.00 0.00 C ATOM 908 CG1 VAL A 60 0.818 4.812 0.303 1.00 0.00 C ATOM 909 CG2 VAL A 60 0.318 5.544 2.646 1.00 0.00 C ATOM 0 H VAL A 60 3.056 5.870 2.858 1.00 0.00 H new ATOM 0 HA VAL A 60 2.268 7.125 0.259 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.107 6.673 0.866 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.122 4.260 0.284 1.00 0.00 H new ATOM 0 HG12 VAL A 60 1.058 5.154 -0.704 1.00 0.00 H new ATOM 0 HG13 VAL A 60 1.614 4.161 0.664 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.622 4.992 2.613 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.107 4.895 3.027 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.209 6.407 3.303 1.00 0.00 H new ATOM 919 N SER A 61 2.915 8.820 2.265 1.00 0.00 N ATOM 920 CA SER A 61 2.827 10.039 3.132 1.00 0.00 C ATOM 921 C SER A 61 1.629 10.881 2.690 1.00 0.00 C ATOM 922 O SER A 61 0.863 11.370 3.498 1.00 0.00 O ATOM 923 CB SER A 61 4.130 10.799 2.909 1.00 0.00 C ATOM 924 OG SER A 61 4.331 11.701 3.989 1.00 0.00 O ATOM 0 H SER A 61 3.810 8.680 1.796 1.00 0.00 H new ATOM 0 HA SER A 61 2.692 9.794 4.186 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.965 10.102 2.840 1.00 0.00 H new ATOM 0 HB3 SER A 61 4.091 11.344 1.966 1.00 0.00 H new ATOM 0 HG SER A 61 4.951 12.408 3.714 1.00 0.00 H new ATOM 930 N ASN A 62 1.449 11.006 1.404 1.00 0.00 N ATOM 931 CA ASN A 62 0.286 11.762 0.870 1.00 0.00 C ATOM 932 C ASN A 62 -0.479 10.867 -0.105 1.00 0.00 C ATOM 933 O ASN A 62 -1.689 10.756 -0.046 1.00 0.00 O ATOM 934 CB ASN A 62 0.885 12.963 0.140 1.00 0.00 C ATOM 935 CG ASN A 62 1.530 13.902 1.158 1.00 0.00 C ATOM 936 OD1 ASN A 62 1.068 14.012 2.277 1.00 0.00 O ATOM 937 ND2 ASN A 62 2.587 14.586 0.819 1.00 0.00 N ATOM 0 H ASN A 62 2.066 10.611 0.694 1.00 0.00 H new ATOM 0 HA ASN A 62 -0.408 12.079 1.649 1.00 0.00 H new ATOM 0 HB2 ASN A 62 1.627 12.629 -0.585 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.109 13.489 -0.417 1.00 0.00 H new ATOM 0 HD21 ASN A 62 3.026 15.213 1.493 1.00 0.00 H new ATOM 0 HD22 ASN A 62 2.975 14.494 -0.120 1.00 0.00 H new ATOM 944 N ARG A 63 0.227 10.232 -1.003 1.00 0.00 N ATOM 945 CA ARG A 63 -0.442 9.340 -1.994 1.00 0.00 C ATOM 946 C ARG A 63 0.544 8.312 -2.554 1.00 0.00 C ATOM 947 O ARG A 63 1.733 8.562 -2.621 1.00 0.00 O ATOM 948 CB ARG A 63 -0.895 10.291 -3.098 1.00 0.00 C ATOM 949 CG ARG A 63 -1.682 9.524 -4.154 1.00 0.00 C ATOM 950 CD ARG A 63 -2.078 10.486 -5.267 1.00 0.00 C ATOM 951 NE ARG A 63 -2.966 9.686 -6.158 1.00 0.00 N ATOM 952 CZ ARG A 63 -2.472 8.859 -7.064 1.00 0.00 C ATOM 953 NH1 ARG A 63 -1.185 8.606 -7.144 1.00 0.00 N ATOM 954 NH2 ARG A 63 -3.285 8.264 -7.889 1.00 0.00 N ATOM 0 H ARG A 63 1.241 10.293 -1.093 1.00 0.00 H new ATOM 0 HA ARG A 63 -1.263 8.773 -1.555 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.513 11.084 -2.676 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -0.029 10.771 -3.555 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -1.079 8.709 -4.556 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -2.570 9.074 -3.710 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -2.597 11.359 -4.871 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -1.203 10.852 -5.804 1.00 0.00 H new ATOM 0 HE ARG A 63 -3.978 9.779 -6.067 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -0.536 9.053 -6.496 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -0.835 7.963 -7.854 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -4.288 8.438 -7.831 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -2.919 7.623 -8.593 1.00 0.00 H new ATOM 968 N CYS A 64 0.057 7.181 -3.004 1.00 0.00 N ATOM 969 CA CYS A 64 0.968 6.170 -3.615 1.00 0.00 C ATOM 970 C CYS A 64 0.875 6.349 -5.146 1.00 0.00 C ATOM 971 O CYS A 64 -0.175 6.130 -5.721 1.00 0.00 O ATOM 972 CB CYS A 64 0.447 4.798 -3.169 1.00 0.00 C ATOM 973 SG CYS A 64 1.731 3.547 -3.460 1.00 0.00 S ATOM 0 H CYS A 64 -0.928 6.917 -2.974 1.00 0.00 H new ATOM 0 HA CYS A 64 2.011 6.274 -3.315 1.00 0.00 H new ATOM 0 HB2 CYS A 64 0.180 4.823 -2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.458 4.543 -3.720 1.00 0.00 H new ATOM 0 HG CYS A 64 1.474 2.488 -2.751 1.00 0.00 H new ATOM 978 N PRO A 65 1.948 6.811 -5.757 1.00 0.00 N ATOM 979 CA PRO A 65 1.920 7.094 -7.222 1.00 0.00 C ATOM 980 C PRO A 65 1.750 5.828 -8.068 1.00 0.00 C ATOM 981 O PRO A 65 1.134 5.864 -9.119 1.00 0.00 O ATOM 982 CB PRO A 65 3.280 7.747 -7.480 1.00 0.00 C ATOM 983 CG PRO A 65 4.154 7.260 -6.372 1.00 0.00 C ATOM 984 CD PRO A 65 3.266 7.094 -5.174 1.00 0.00 C ATOM 0 HA PRO A 65 1.073 7.721 -7.500 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.678 7.460 -8.453 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.204 8.834 -7.475 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.628 6.315 -6.638 1.00 0.00 H new ATOM 0 HG3 PRO A 65 4.954 7.971 -6.167 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.605 6.279 -4.534 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.248 7.995 -4.561 1.00 0.00 H new ATOM 992 N ILE A 66 2.294 4.723 -7.635 1.00 0.00 N ATOM 993 CA ILE A 66 2.167 3.464 -8.434 1.00 0.00 C ATOM 994 C ILE A 66 0.775 2.843 -8.282 1.00 0.00 C ATOM 995 O ILE A 66 0.267 2.238 -9.207 1.00 0.00 O ATOM 996 CB ILE A 66 3.254 2.527 -7.914 1.00 0.00 C ATOM 997 CG1 ILE A 66 3.229 1.225 -8.723 1.00 0.00 C ATOM 998 CG2 ILE A 66 3.026 2.221 -6.436 1.00 0.00 C ATOM 999 CD1 ILE A 66 4.483 0.406 -8.418 1.00 0.00 C ATOM 0 H ILE A 66 2.820 4.635 -6.766 1.00 0.00 H new ATOM 0 HA ILE A 66 2.289 3.659 -9.499 1.00 0.00 H new ATOM 0 HB ILE A 66 4.225 3.009 -8.025 1.00 0.00 H new ATOM 0 HG12 ILE A 66 2.337 0.649 -8.476 1.00 0.00 H new ATOM 0 HG13 ILE A 66 3.179 1.448 -9.789 1.00 0.00 H new ATOM 0 HG21 ILE A 66 3.808 1.552 -6.078 1.00 0.00 H new ATOM 0 HG22 ILE A 66 3.052 3.149 -5.864 1.00 0.00 H new ATOM 0 HG23 ILE A 66 2.054 1.744 -6.309 1.00 0.00 H new ATOM 0 HD11 ILE A 66 4.463 -0.519 -8.994 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.368 0.982 -8.687 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.514 0.170 -7.354 1.00 0.00 H new ATOM 1011 N CYS A 67 0.152 2.990 -7.139 1.00 0.00 N ATOM 1012 CA CYS A 67 -1.210 2.407 -6.971 1.00 0.00 C ATOM 1013 C CYS A 67 -2.209 3.170 -7.854 1.00 0.00 C ATOM 1014 O CYS A 67 -3.321 2.729 -8.060 1.00 0.00 O ATOM 1015 CB CYS A 67 -1.560 2.554 -5.494 1.00 0.00 C ATOM 1016 SG CYS A 67 -0.869 1.162 -4.573 1.00 0.00 S ATOM 0 H CYS A 67 0.523 3.482 -6.326 1.00 0.00 H new ATOM 0 HA CYS A 67 -1.246 1.359 -7.270 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -1.164 3.493 -5.107 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.642 2.587 -5.367 1.00 0.00 H new ATOM 0 HG CYS A 67 0.420 1.128 -4.740 1.00 0.00 H new ATOM 1021 N LYS A 68 -1.814 4.316 -8.382 1.00 0.00 N ATOM 1022 CA LYS A 68 -2.720 5.118 -9.268 1.00 0.00 C ATOM 1023 C LYS A 68 -4.044 5.414 -8.572 1.00 0.00 C ATOM 1024 O LYS A 68 -5.066 5.585 -9.214 1.00 0.00 O ATOM 1025 CB LYS A 68 -2.948 4.249 -10.507 1.00 0.00 C ATOM 1026 CG LYS A 68 -1.643 4.133 -11.291 1.00 0.00 C ATOM 1027 CD LYS A 68 -1.872 3.252 -12.518 1.00 0.00 C ATOM 1028 CE LYS A 68 -0.591 3.195 -13.352 1.00 0.00 C ATOM 1029 NZ LYS A 68 0.408 2.504 -12.486 1.00 0.00 N ATOM 0 H LYS A 68 -0.893 4.728 -8.232 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.281 6.083 -9.521 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -3.297 3.260 -10.212 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.724 4.687 -11.134 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.299 5.121 -11.597 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -0.863 3.705 -10.661 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -2.162 2.248 -12.209 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -2.691 3.650 -13.117 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -0.750 2.649 -14.282 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -0.253 4.195 -13.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 0.931 1.804 -13.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 1.073 3.203 -12.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -0.083 2.023 -11.706 1.00 0.00 H new ATOM 1043 N MET A 69 -4.033 5.484 -7.269 1.00 0.00 N ATOM 1044 CA MET A 69 -5.297 5.781 -6.531 1.00 0.00 C ATOM 1045 C MET A 69 -5.037 6.727 -5.342 1.00 0.00 C ATOM 1046 O MET A 69 -3.921 6.837 -4.869 1.00 0.00 O ATOM 1047 CB MET A 69 -5.818 4.423 -6.049 1.00 0.00 C ATOM 1048 CG MET A 69 -4.836 3.815 -5.050 1.00 0.00 C ATOM 1049 SD MET A 69 -5.213 2.059 -4.828 1.00 0.00 S ATOM 1050 CE MET A 69 -6.521 2.279 -3.598 1.00 0.00 C ATOM 0 H MET A 69 -3.208 5.349 -6.684 1.00 0.00 H new ATOM 0 HA MET A 69 -6.023 6.288 -7.167 1.00 0.00 H new ATOM 0 HB2 MET A 69 -6.796 4.543 -5.583 1.00 0.00 H new ATOM 0 HB3 MET A 69 -5.949 3.752 -6.898 1.00 0.00 H new ATOM 0 HG2 MET A 69 -3.814 3.936 -5.409 1.00 0.00 H new ATOM 0 HG3 MET A 69 -4.903 4.336 -4.095 1.00 0.00 H new ATOM 0 HE1 MET A 69 -6.913 1.305 -3.305 1.00 0.00 H new ATOM 0 HE2 MET A 69 -6.115 2.785 -2.722 1.00 0.00 H new ATOM 0 HE3 MET A 69 -7.324 2.880 -4.025 1.00 0.00 H new ATOM 1060 N PRO A 70 -6.084 7.381 -4.897 1.00 0.00 N ATOM 1061 CA PRO A 70 -5.962 8.321 -3.762 1.00 0.00 C ATOM 1062 C PRO A 70 -5.899 7.573 -2.427 1.00 0.00 C ATOM 1063 O PRO A 70 -6.421 6.482 -2.288 1.00 0.00 O ATOM 1064 CB PRO A 70 -7.234 9.155 -3.851 1.00 0.00 C ATOM 1065 CG PRO A 70 -8.230 8.286 -4.555 1.00 0.00 C ATOM 1066 CD PRO A 70 -7.462 7.309 -5.404 1.00 0.00 C ATOM 0 HA PRO A 70 -5.052 8.920 -3.809 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -7.589 9.437 -2.860 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -7.060 10.079 -4.402 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -8.855 7.758 -3.834 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -8.896 8.889 -5.172 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -7.866 6.301 -5.312 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -7.511 7.577 -6.459 1.00 0.00 H new ATOM 1074 N LEU A 71 -5.277 8.168 -1.441 1.00 0.00 N ATOM 1075 CA LEU A 71 -5.189 7.516 -0.102 1.00 0.00 C ATOM 1076 C LEU A 71 -5.977 8.335 0.930 1.00 0.00 C ATOM 1077 O LEU A 71 -5.464 9.292 1.478 1.00 0.00 O ATOM 1078 CB LEU A 71 -3.690 7.486 0.248 1.00 0.00 C ATOM 1079 CG LEU A 71 -3.189 6.033 0.296 1.00 0.00 C ATOM 1080 CD1 LEU A 71 -3.965 5.252 1.366 1.00 0.00 C ATOM 1081 CD2 LEU A 71 -3.400 5.374 -1.074 1.00 0.00 C ATOM 0 H LEU A 71 -4.825 9.080 -1.507 1.00 0.00 H new ATOM 0 HA LEU A 71 -5.613 6.512 -0.104 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.124 8.050 -0.493 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.523 7.969 1.211 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.128 6.025 0.545 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.607 4.223 1.397 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.812 5.718 2.339 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -5.027 5.259 1.123 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -3.045 4.344 -1.041 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -4.461 5.384 -1.323 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -2.844 5.925 -1.832 1.00 0.00 H new