USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=12 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 -132:sc= 0.625 USER MOD Set 1.2: A 47 HIS : no HD1:sc= -9.16! C(o=-8.6!,f=-9.9!) USER MOD Set 1.3: A 64 CYS SG : rot 163:sc= 0.295 USER MOD Set 1.4: A 67 CYS SG : rot 51:sc= -0.394 USER MOD Set 2.1: A 31 CYS SG : rot -128:sc= -1.02 USER MOD Set 2.2: A 34 CYS SG : rot 101:sc= 2.31 USER MOD Set 2.3: A 50 CYS SG : rot -114:sc= -0.163 USER MOD Set 2.4: A 53 CYS SG : rot -72:sc= -2.41! USER MOD Single : A 29 GLN : amide:sc= -0.47 X(o=-0.47,f=-0.052) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 0.352 K(o=0.35,f=-1.7!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc=-0.00231 K(o=-0.0023,f=-1.7!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.669 X(o=-0.67,f=-0.24) USER MOD Single : A 55 THR OG1 : rot 64:sc= -0.143 USER MOD Single : A 59 SER OG : rot 180:sc= -0.196 USER MOD Single : A 61 SER OG : rot -170:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.055 K(o=-0.055,f=-1.3!) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 412 N GLN A 29 3.948 -12.059 -3.351 1.00 0.00 N ATOM 413 CA GLN A 29 4.377 -10.938 -2.465 1.00 0.00 C ATOM 414 C GLN A 29 5.888 -10.725 -2.573 1.00 0.00 C ATOM 415 O GLN A 29 6.650 -11.137 -1.722 1.00 0.00 O ATOM 416 CB GLN A 29 3.978 -11.360 -1.045 1.00 0.00 C ATOM 417 CG GLN A 29 3.070 -10.291 -0.428 1.00 0.00 C ATOM 418 CD GLN A 29 2.618 -10.743 0.960 1.00 0.00 C ATOM 419 OE1 GLN A 29 2.070 -11.815 1.117 1.00 0.00 O ATOM 420 NE2 GLN A 29 2.828 -9.962 1.984 1.00 0.00 N ATOM 0 HA GLN A 29 3.909 -9.994 -2.743 1.00 0.00 H new ATOM 0 HB2 GLN A 29 3.461 -12.319 -1.071 1.00 0.00 H new ATOM 0 HB3 GLN A 29 4.868 -11.494 -0.431 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.603 -9.343 -0.357 1.00 0.00 H new ATOM 0 HG3 GLN A 29 2.203 -10.122 -1.067 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.288 -9.061 1.853 1.00 0.00 H new ATOM 0 HE22 GLN A 29 2.532 -10.252 2.916 1.00 0.00 H new ATOM 429 N PHE A 30 6.313 -10.077 -3.620 1.00 0.00 N ATOM 430 CA PHE A 30 7.764 -9.799 -3.812 1.00 0.00 C ATOM 431 C PHE A 30 7.943 -8.361 -4.286 1.00 0.00 C ATOM 432 O PHE A 30 7.217 -7.899 -5.146 1.00 0.00 O ATOM 433 CB PHE A 30 8.222 -10.776 -4.894 1.00 0.00 C ATOM 434 CG PHE A 30 8.468 -12.127 -4.278 1.00 0.00 C ATOM 435 CD1 PHE A 30 7.393 -12.976 -3.991 1.00 0.00 C ATOM 436 CD2 PHE A 30 9.776 -12.529 -3.990 1.00 0.00 C ATOM 437 CE1 PHE A 30 7.628 -14.230 -3.415 1.00 0.00 C ATOM 438 CE2 PHE A 30 10.012 -13.781 -3.415 1.00 0.00 C ATOM 439 CZ PHE A 30 8.939 -14.633 -3.127 1.00 0.00 C ATOM 0 H PHE A 30 5.709 -9.723 -4.362 1.00 0.00 H new ATOM 0 HA PHE A 30 8.339 -9.920 -2.894 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.465 -10.853 -5.674 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.132 -10.409 -5.368 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.383 -12.664 -4.214 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.604 -11.872 -4.212 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.800 -14.886 -3.193 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.022 -14.091 -3.193 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.122 -15.600 -2.683 1.00 0.00 H new ATOM 449 N CYS A 31 8.895 -7.648 -3.742 1.00 0.00 N ATOM 450 CA CYS A 31 9.100 -6.240 -4.186 1.00 0.00 C ATOM 451 C CYS A 31 9.857 -6.236 -5.511 1.00 0.00 C ATOM 452 O CYS A 31 10.994 -6.654 -5.585 1.00 0.00 O ATOM 453 CB CYS A 31 9.928 -5.575 -3.087 1.00 0.00 C ATOM 454 SG CYS A 31 9.817 -3.780 -3.268 1.00 0.00 S ATOM 0 H CYS A 31 9.533 -7.977 -3.017 1.00 0.00 H new ATOM 0 HA CYS A 31 8.160 -5.711 -4.341 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.563 -5.877 -2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 31 10.968 -5.896 -3.153 1.00 0.00 H new ATOM 0 HG CYS A 31 11.013 -3.272 -3.294 1.00 0.00 H new ATOM 459 N LYS A 32 9.230 -5.774 -6.556 1.00 0.00 N ATOM 460 CA LYS A 32 9.907 -5.738 -7.884 1.00 0.00 C ATOM 461 C LYS A 32 10.427 -4.326 -8.190 1.00 0.00 C ATOM 462 O LYS A 32 11.098 -4.114 -9.183 1.00 0.00 O ATOM 463 CB LYS A 32 8.826 -6.138 -8.886 1.00 0.00 C ATOM 464 CG LYS A 32 9.470 -6.841 -10.083 1.00 0.00 C ATOM 465 CD LYS A 32 8.378 -7.374 -11.013 1.00 0.00 C ATOM 466 CE LYS A 32 9.023 -8.087 -12.204 1.00 0.00 C ATOM 467 NZ LYS A 32 7.879 -8.581 -13.022 1.00 0.00 N ATOM 0 H LYS A 32 8.274 -5.418 -6.549 1.00 0.00 H new ATOM 0 HA LYS A 32 10.770 -6.402 -7.921 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.101 -6.799 -8.410 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.281 -5.255 -9.220 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.114 -6.146 -10.622 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.102 -7.660 -9.740 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.729 -8.062 -10.472 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.751 -6.554 -11.363 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.654 -7.407 -12.777 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.658 -8.910 -11.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.241 -9.082 -13.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.300 -9.231 -12.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.296 -7.775 -13.326 1.00 0.00 H new ATOM 481 N SER A 33 10.107 -3.353 -7.362 1.00 0.00 N ATOM 482 CA SER A 33 10.575 -1.959 -7.637 1.00 0.00 C ATOM 483 C SER A 33 12.069 -1.792 -7.331 1.00 0.00 C ATOM 484 O SER A 33 12.851 -1.502 -8.217 1.00 0.00 O ATOM 485 CB SER A 33 9.743 -1.078 -6.703 1.00 0.00 C ATOM 486 OG SER A 33 9.677 0.239 -7.231 1.00 0.00 O ATOM 0 H SER A 33 9.547 -3.466 -6.517 1.00 0.00 H new ATOM 0 HA SER A 33 10.451 -1.698 -8.688 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.739 -1.489 -6.596 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.189 -1.061 -5.708 1.00 0.00 H new ATOM 0 HG SER A 33 9.143 0.804 -6.635 1.00 0.00 H new ATOM 492 N CYS A 34 12.480 -1.964 -6.092 1.00 0.00 N ATOM 493 CA CYS A 34 13.934 -1.802 -5.768 1.00 0.00 C ATOM 494 C CYS A 34 14.746 -3.048 -6.155 1.00 0.00 C ATOM 495 O CYS A 34 15.838 -2.937 -6.675 1.00 0.00 O ATOM 496 CB CYS A 34 14.024 -1.506 -4.261 1.00 0.00 C ATOM 497 SG CYS A 34 13.394 -2.892 -3.289 1.00 0.00 S ATOM 0 H CYS A 34 11.880 -2.206 -5.304 1.00 0.00 H new ATOM 0 HA CYS A 34 14.366 -0.984 -6.344 1.00 0.00 H new ATOM 0 HB2 CYS A 34 15.060 -1.307 -3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 34 13.454 -0.606 -4.029 1.00 0.00 H new ATOM 0 HG CYS A 34 14.391 -3.584 -2.824 1.00 0.00 H new ATOM 502 N TRP A 35 14.230 -4.234 -5.898 1.00 0.00 N ATOM 503 CA TRP A 35 14.982 -5.500 -6.238 1.00 0.00 C ATOM 504 C TRP A 35 14.239 -6.714 -5.667 1.00 0.00 C ATOM 505 O TRP A 35 13.321 -6.573 -4.886 1.00 0.00 O ATOM 506 CB TRP A 35 16.378 -5.399 -5.580 1.00 0.00 C ATOM 507 CG TRP A 35 16.272 -4.856 -4.186 1.00 0.00 C ATOM 508 CD1 TRP A 35 15.500 -5.377 -3.206 1.00 0.00 C ATOM 509 CD2 TRP A 35 16.936 -3.694 -3.610 1.00 0.00 C ATOM 510 NE1 TRP A 35 15.655 -4.616 -2.062 1.00 0.00 N ATOM 511 CE2 TRP A 35 16.528 -3.564 -2.260 1.00 0.00 C ATOM 512 CE3 TRP A 35 17.847 -2.749 -4.120 1.00 0.00 C ATOM 513 CZ2 TRP A 35 17.005 -2.535 -1.447 1.00 0.00 C ATOM 514 CZ3 TRP A 35 18.329 -1.712 -3.304 1.00 0.00 C ATOM 515 CH2 TRP A 35 17.908 -1.605 -1.971 1.00 0.00 C ATOM 0 H TRP A 35 13.318 -4.382 -5.466 1.00 0.00 H new ATOM 0 HA TRP A 35 15.066 -5.618 -7.318 1.00 0.00 H new ATOM 0 HB2 TRP A 35 16.846 -6.383 -5.557 1.00 0.00 H new ATOM 0 HB3 TRP A 35 17.021 -4.754 -6.178 1.00 0.00 H new ATOM 0 HD1 TRP A 35 14.866 -6.246 -3.301 1.00 0.00 H new ATOM 0 HE1 TRP A 35 15.182 -4.808 -1.179 1.00 0.00 H new ATOM 0 HE3 TRP A 35 18.177 -2.822 -5.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 16.679 -2.458 -0.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 19.028 -0.993 -3.706 1.00 0.00 H new ATOM 0 HH2 TRP A 35 18.281 -0.805 -1.349 1.00 0.00 H new ATOM 526 N PHE A 36 14.640 -7.906 -6.041 1.00 0.00 N ATOM 527 CA PHE A 36 13.958 -9.132 -5.514 1.00 0.00 C ATOM 528 C PHE A 36 14.493 -9.494 -4.118 1.00 0.00 C ATOM 529 O PHE A 36 15.377 -10.317 -3.983 1.00 0.00 O ATOM 530 CB PHE A 36 14.313 -10.243 -6.508 1.00 0.00 C ATOM 531 CG PHE A 36 13.755 -9.926 -7.874 1.00 0.00 C ATOM 532 CD1 PHE A 36 12.439 -10.278 -8.188 1.00 0.00 C ATOM 533 CD2 PHE A 36 14.558 -9.296 -8.833 1.00 0.00 C ATOM 534 CE1 PHE A 36 11.923 -10.002 -9.459 1.00 0.00 C ATOM 535 CE2 PHE A 36 14.042 -9.016 -10.104 1.00 0.00 C ATOM 536 CZ PHE A 36 12.724 -9.370 -10.416 1.00 0.00 C ATOM 0 H PHE A 36 15.409 -8.083 -6.687 1.00 0.00 H new ATOM 0 HA PHE A 36 12.882 -8.984 -5.418 1.00 0.00 H new ATOM 0 HB2 PHE A 36 15.396 -10.354 -6.567 1.00 0.00 H new ATOM 0 HB3 PHE A 36 13.914 -11.195 -6.157 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.820 -10.764 -7.448 1.00 0.00 H new ATOM 0 HD2 PHE A 36 15.576 -9.026 -8.592 1.00 0.00 H new ATOM 0 HE1 PHE A 36 10.907 -10.277 -9.701 1.00 0.00 H new ATOM 0 HE2 PHE A 36 14.660 -8.528 -10.843 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.325 -9.155 -11.396 1.00 0.00 H new ATOM 546 N GLU A 37 13.957 -8.896 -3.079 1.00 0.00 N ATOM 547 CA GLU A 37 14.429 -9.216 -1.695 1.00 0.00 C ATOM 548 C GLU A 37 13.241 -9.262 -0.726 1.00 0.00 C ATOM 549 O GLU A 37 12.221 -8.643 -0.954 1.00 0.00 O ATOM 550 CB GLU A 37 15.379 -8.080 -1.310 1.00 0.00 C ATOM 551 CG GLU A 37 16.650 -8.149 -2.168 1.00 0.00 C ATOM 552 CD GLU A 37 17.594 -6.984 -1.825 1.00 0.00 C ATOM 553 OE1 GLU A 37 17.302 -6.245 -0.896 1.00 0.00 O ATOM 554 OE2 GLU A 37 18.602 -6.852 -2.504 1.00 0.00 O ATOM 0 H GLU A 37 13.213 -8.200 -3.131 1.00 0.00 H new ATOM 0 HA GLU A 37 14.921 -10.188 -1.652 1.00 0.00 H new ATOM 0 HB2 GLU A 37 14.886 -7.118 -1.451 1.00 0.00 H new ATOM 0 HB3 GLU A 37 15.638 -8.153 -0.254 1.00 0.00 H new ATOM 0 HG2 GLU A 37 17.158 -9.098 -2.000 1.00 0.00 H new ATOM 0 HG3 GLU A 37 16.385 -8.112 -3.225 1.00 0.00 H new ATOM 561 N ASN A 38 13.374 -9.990 0.358 1.00 0.00 N ATOM 562 CA ASN A 38 12.262 -10.076 1.353 1.00 0.00 C ATOM 563 C ASN A 38 12.743 -9.603 2.730 1.00 0.00 C ATOM 564 O ASN A 38 12.240 -10.028 3.752 1.00 0.00 O ATOM 565 CB ASN A 38 11.882 -11.556 1.398 1.00 0.00 C ATOM 566 CG ASN A 38 11.131 -11.935 0.119 1.00 0.00 C ATOM 567 OD1 ASN A 38 10.641 -11.079 -0.593 1.00 0.00 O ATOM 568 ND2 ASN A 38 11.015 -13.193 -0.204 1.00 0.00 N ATOM 0 H ASN A 38 14.207 -10.529 0.595 1.00 0.00 H new ATOM 0 HA ASN A 38 11.416 -9.446 1.079 1.00 0.00 H new ATOM 0 HB2 ASN A 38 12.778 -12.168 1.500 1.00 0.00 H new ATOM 0 HB3 ASN A 38 11.259 -11.755 2.270 1.00 0.00 H new ATOM 0 HD21 ASN A 38 10.514 -13.458 -1.052 1.00 0.00 H new ATOM 0 HD22 ASN A 38 11.425 -13.912 0.392 1.00 0.00 H new ATOM 575 N LYS A 39 13.718 -8.729 2.759 1.00 0.00 N ATOM 576 CA LYS A 39 14.249 -8.227 4.067 1.00 0.00 C ATOM 577 C LYS A 39 13.164 -7.473 4.846 1.00 0.00 C ATOM 578 O LYS A 39 13.035 -7.627 6.047 1.00 0.00 O ATOM 579 CB LYS A 39 15.395 -7.285 3.693 1.00 0.00 C ATOM 580 CG LYS A 39 16.550 -8.101 3.111 1.00 0.00 C ATOM 581 CD LYS A 39 17.688 -7.163 2.703 1.00 0.00 C ATOM 582 CE LYS A 39 18.844 -7.982 2.128 1.00 0.00 C ATOM 583 NZ LYS A 39 19.879 -6.977 1.761 1.00 0.00 N ATOM 0 H LYS A 39 14.171 -8.340 1.932 1.00 0.00 H new ATOM 0 HA LYS A 39 14.579 -9.042 4.711 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.053 -6.548 2.966 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.730 -6.734 4.572 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.906 -8.822 3.847 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.207 -8.670 2.247 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.334 -6.445 1.963 1.00 0.00 H new ATOM 0 HD3 LYS A 39 18.028 -6.590 3.566 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.226 -8.694 2.860 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.526 -8.558 1.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.706 -7.462 1.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 19.488 -6.317 1.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 20.167 -6.449 2.610 1.00 0.00 H new ATOM 597 N GLY A 40 12.387 -6.660 4.174 1.00 0.00 N ATOM 598 CA GLY A 40 11.310 -5.895 4.876 1.00 0.00 C ATOM 599 C GLY A 40 10.167 -5.621 3.899 1.00 0.00 C ATOM 600 O GLY A 40 9.775 -4.493 3.692 1.00 0.00 O ATOM 0 H GLY A 40 12.452 -6.493 3.170 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.944 -6.462 5.732 1.00 0.00 H new ATOM 0 HA3 GLY A 40 11.707 -4.956 5.262 1.00 0.00 H new ATOM 604 N LEU A 41 9.640 -6.652 3.294 1.00 0.00 N ATOM 605 CA LEU A 41 8.526 -6.465 2.315 1.00 0.00 C ATOM 606 C LEU A 41 7.245 -6.012 3.023 1.00 0.00 C ATOM 607 O LEU A 41 6.874 -6.530 4.059 1.00 0.00 O ATOM 608 CB LEU A 41 8.330 -7.842 1.673 1.00 0.00 C ATOM 609 CG LEU A 41 7.211 -7.776 0.634 1.00 0.00 C ATOM 610 CD1 LEU A 41 7.659 -6.912 -0.546 1.00 0.00 C ATOM 611 CD2 LEU A 41 6.895 -9.189 0.149 1.00 0.00 C ATOM 0 H LEU A 41 9.933 -7.619 3.435 1.00 0.00 H new ATOM 0 HA LEU A 41 8.757 -5.696 1.578 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.257 -8.169 1.202 1.00 0.00 H new ATOM 0 HB3 LEU A 41 8.085 -8.578 2.438 1.00 0.00 H new ATOM 0 HG LEU A 41 6.319 -7.336 1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 41 6.861 -6.865 -1.287 1.00 0.00 H new ATOM 0 HD12 LEU A 41 7.887 -5.906 -0.194 1.00 0.00 H new ATOM 0 HD13 LEU A 41 8.549 -7.348 -0.999 1.00 0.00 H new ATOM 0 HD21 LEU A 41 6.097 -9.149 -0.593 1.00 0.00 H new ATOM 0 HD22 LEU A 41 7.786 -9.627 -0.300 1.00 0.00 H new ATOM 0 HD23 LEU A 41 6.576 -9.800 0.993 1.00 0.00 H new ATOM 623 N VAL A 42 6.559 -5.063 2.445 1.00 0.00 N ATOM 624 CA VAL A 42 5.284 -4.567 3.033 1.00 0.00 C ATOM 625 C VAL A 42 4.205 -4.678 1.959 1.00 0.00 C ATOM 626 O VAL A 42 4.413 -4.280 0.829 1.00 0.00 O ATOM 627 CB VAL A 42 5.550 -3.108 3.410 1.00 0.00 C ATOM 628 CG1 VAL A 42 4.289 -2.487 4.015 1.00 0.00 C ATOM 629 CG2 VAL A 42 6.681 -3.049 4.438 1.00 0.00 C ATOM 0 H VAL A 42 6.834 -4.604 1.576 1.00 0.00 H new ATOM 0 HA VAL A 42 4.953 -5.128 3.907 1.00 0.00 H new ATOM 0 HB VAL A 42 5.832 -2.553 2.515 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.486 -1.448 4.281 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.478 -2.528 3.287 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.003 -3.042 4.908 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.873 -2.011 4.709 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.393 -3.609 5.328 1.00 0.00 H new ATOM 0 HG23 VAL A 42 7.584 -3.485 4.011 1.00 0.00 H new ATOM 639 N GLU A 43 3.080 -5.253 2.280 1.00 0.00 N ATOM 640 CA GLU A 43 2.024 -5.428 1.244 1.00 0.00 C ATOM 641 C GLU A 43 1.036 -4.259 1.209 1.00 0.00 C ATOM 642 O GLU A 43 0.150 -4.155 2.034 1.00 0.00 O ATOM 643 CB GLU A 43 1.301 -6.724 1.630 1.00 0.00 C ATOM 644 CG GLU A 43 0.253 -7.066 0.566 1.00 0.00 C ATOM 645 CD GLU A 43 -0.430 -8.399 0.900 1.00 0.00 C ATOM 646 OE1 GLU A 43 0.103 -9.139 1.715 1.00 0.00 O ATOM 647 OE2 GLU A 43 -1.475 -8.661 0.328 1.00 0.00 O ATOM 0 H GLU A 43 2.847 -5.607 3.208 1.00 0.00 H new ATOM 0 HA GLU A 43 2.464 -5.467 0.247 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.019 -7.539 1.722 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.822 -6.609 2.602 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.492 -6.272 0.511 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.726 -7.128 -0.414 1.00 0.00 H new ATOM 654 N CYS A 44 1.146 -3.423 0.205 1.00 0.00 N ATOM 655 CA CYS A 44 0.166 -2.301 0.037 1.00 0.00 C ATOM 656 C CYS A 44 -1.179 -2.963 -0.267 1.00 0.00 C ATOM 657 O CYS A 44 -1.221 -4.166 -0.451 1.00 0.00 O ATOM 658 CB CYS A 44 0.667 -1.502 -1.175 1.00 0.00 C ATOM 659 SG CYS A 44 0.509 0.278 -0.892 1.00 0.00 S ATOM 0 H CYS A 44 1.874 -3.469 -0.508 1.00 0.00 H new ATOM 0 HA CYS A 44 0.066 -1.647 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.710 -1.751 -1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.098 -1.784 -2.061 1.00 0.00 H new ATOM 0 HG CYS A 44 -0.058 0.832 -1.922 1.00 0.00 H new ATOM 664 N ASN A 45 -2.274 -2.240 -0.319 1.00 0.00 N ATOM 665 CA ASN A 45 -3.578 -2.926 -0.615 1.00 0.00 C ATOM 666 C ASN A 45 -3.459 -3.754 -1.913 1.00 0.00 C ATOM 667 O ASN A 45 -3.424 -4.969 -1.879 1.00 0.00 O ATOM 668 CB ASN A 45 -4.595 -1.794 -0.793 1.00 0.00 C ATOM 669 CG ASN A 45 -4.942 -1.192 0.573 1.00 0.00 C ATOM 670 OD1 ASN A 45 -4.735 -1.814 1.597 1.00 0.00 O ATOM 671 ND2 ASN A 45 -5.465 0.003 0.631 1.00 0.00 N ATOM 0 H ASN A 45 -2.325 -1.232 -0.174 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.871 -3.614 0.178 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.186 -1.024 -1.447 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.497 -2.174 -1.273 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -5.699 0.414 1.535 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -5.639 0.526 -0.227 1.00 0.00 H new ATOM 678 N ASN A 46 -3.363 -3.103 -3.046 1.00 0.00 N ATOM 679 CA ASN A 46 -3.204 -3.839 -4.342 1.00 0.00 C ATOM 680 C ASN A 46 -1.779 -3.660 -4.900 1.00 0.00 C ATOM 681 O ASN A 46 -1.579 -3.652 -6.100 1.00 0.00 O ATOM 682 CB ASN A 46 -4.248 -3.225 -5.269 1.00 0.00 C ATOM 683 CG ASN A 46 -5.644 -3.583 -4.752 1.00 0.00 C ATOM 684 OD1 ASN A 46 -6.157 -4.646 -5.038 1.00 0.00 O ATOM 685 ND2 ASN A 46 -6.279 -2.738 -3.986 1.00 0.00 N ATOM 0 H ASN A 46 -3.388 -2.087 -3.131 1.00 0.00 H new ATOM 0 HA ASN A 46 -3.347 -4.914 -4.230 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.127 -2.142 -5.308 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -4.115 -3.597 -6.285 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -7.205 -2.971 -3.628 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -5.849 -1.845 -3.745 1.00 0.00 H new ATOM 692 N HIS A 47 -0.799 -3.473 -4.048 1.00 0.00 N ATOM 693 CA HIS A 47 0.603 -3.241 -4.538 1.00 0.00 C ATOM 694 C HIS A 47 1.629 -3.787 -3.511 1.00 0.00 C ATOM 695 O HIS A 47 1.363 -3.824 -2.329 1.00 0.00 O ATOM 696 CB HIS A 47 0.639 -1.695 -4.696 1.00 0.00 C ATOM 697 CG HIS A 47 2.022 -1.114 -4.501 1.00 0.00 C ATOM 698 ND1 HIS A 47 2.236 0.072 -3.799 1.00 0.00 N ATOM 699 CD2 HIS A 47 3.266 -1.543 -4.891 1.00 0.00 C ATOM 700 CE1 HIS A 47 3.558 0.304 -3.788 1.00 0.00 C ATOM 701 NE2 HIS A 47 4.226 -0.650 -4.436 1.00 0.00 N ATOM 0 H HIS A 47 -0.907 -3.471 -3.034 1.00 0.00 H new ATOM 0 HA HIS A 47 0.862 -3.752 -5.465 1.00 0.00 H new ATOM 0 HB2 HIS A 47 0.275 -1.428 -5.688 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -0.043 -1.245 -3.975 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.467 -2.437 -5.463 1.00 0.00 H new ATOM 0 HE1 HIS A 47 4.022 1.156 -3.314 1.00 0.00 H new ATOM 0 HE2 HIS A 47 5.235 -0.711 -4.570 1.00 0.00 H new ATOM 709 N TYR A 48 2.792 -4.229 -3.957 1.00 0.00 N ATOM 710 CA TYR A 48 3.810 -4.773 -2.991 1.00 0.00 C ATOM 711 C TYR A 48 5.086 -3.916 -2.988 1.00 0.00 C ATOM 712 O TYR A 48 5.761 -3.785 -3.993 1.00 0.00 O ATOM 713 CB TYR A 48 4.182 -6.176 -3.487 1.00 0.00 C ATOM 714 CG TYR A 48 2.957 -7.030 -3.690 1.00 0.00 C ATOM 715 CD1 TYR A 48 2.320 -7.636 -2.600 1.00 0.00 C ATOM 716 CD2 TYR A 48 2.473 -7.229 -4.985 1.00 0.00 C ATOM 717 CE1 TYR A 48 1.193 -8.440 -2.813 1.00 0.00 C ATOM 718 CE2 TYR A 48 1.354 -8.033 -5.197 1.00 0.00 C ATOM 719 CZ TYR A 48 0.711 -8.639 -4.112 1.00 0.00 C ATOM 720 OH TYR A 48 -0.394 -9.439 -4.323 1.00 0.00 O ATOM 0 H TYR A 48 3.076 -4.236 -4.937 1.00 0.00 H new ATOM 0 HA TYR A 48 3.395 -4.778 -1.983 1.00 0.00 H new ATOM 0 HB2 TYR A 48 4.733 -6.098 -4.425 1.00 0.00 H new ATOM 0 HB3 TYR A 48 4.846 -6.654 -2.767 1.00 0.00 H new ATOM 0 HD1 TYR A 48 2.696 -7.484 -1.599 1.00 0.00 H new ATOM 0 HD2 TYR A 48 2.966 -6.759 -5.823 1.00 0.00 H new ATOM 0 HE1 TYR A 48 0.696 -8.906 -1.975 1.00 0.00 H new ATOM 0 HE2 TYR A 48 0.983 -8.188 -6.199 1.00 0.00 H new ATOM 0 HH TYR A 48 -0.597 -9.470 -5.281 1.00 0.00 H new ATOM 730 N LEU A 49 5.442 -3.385 -1.851 1.00 0.00 N ATOM 731 CA LEU A 49 6.704 -2.587 -1.732 1.00 0.00 C ATOM 732 C LEU A 49 7.334 -2.914 -0.375 1.00 0.00 C ATOM 733 O LEU A 49 6.628 -3.215 0.564 1.00 0.00 O ATOM 734 CB LEU A 49 6.294 -1.114 -1.803 1.00 0.00 C ATOM 735 CG LEU A 49 7.536 -0.262 -2.078 1.00 0.00 C ATOM 736 CD1 LEU A 49 8.053 -0.547 -3.490 1.00 0.00 C ATOM 737 CD2 LEU A 49 7.186 1.224 -1.966 1.00 0.00 C ATOM 0 H LEU A 49 4.908 -3.469 -0.986 1.00 0.00 H new ATOM 0 HA LEU A 49 7.426 -2.810 -2.517 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.555 -0.967 -2.590 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.827 -0.808 -0.867 1.00 0.00 H new ATOM 0 HG LEU A 49 8.304 -0.511 -1.346 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.937 0.061 -3.683 1.00 0.00 H new ATOM 0 HD12 LEU A 49 8.312 -1.602 -3.577 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.279 -0.303 -4.217 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.075 1.823 -2.163 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.413 1.472 -2.694 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.820 1.437 -0.961 1.00 0.00 H new ATOM 749 N CYS A 50 8.637 -2.867 -0.246 1.00 0.00 N ATOM 750 CA CYS A 50 9.256 -3.189 1.072 1.00 0.00 C ATOM 751 C CYS A 50 9.627 -1.905 1.814 1.00 0.00 C ATOM 752 O CYS A 50 9.773 -0.852 1.224 1.00 0.00 O ATOM 753 CB CYS A 50 10.479 -4.070 0.762 1.00 0.00 C ATOM 754 SG CYS A 50 11.787 -3.112 -0.044 1.00 0.00 S ATOM 0 H CYS A 50 9.291 -2.622 -0.989 1.00 0.00 H new ATOM 0 HA CYS A 50 8.571 -3.721 1.732 1.00 0.00 H new ATOM 0 HB2 CYS A 50 10.860 -4.506 1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 50 10.181 -4.897 0.118 1.00 0.00 H new ATOM 0 HG CYS A 50 11.947 -3.535 -1.263 1.00 0.00 H new ATOM 759 N LEU A 51 9.768 -1.996 3.104 1.00 0.00 N ATOM 760 CA LEU A 51 10.110 -0.796 3.921 1.00 0.00 C ATOM 761 C LEU A 51 11.445 -0.207 3.462 1.00 0.00 C ATOM 762 O LEU A 51 11.715 0.962 3.663 1.00 0.00 O ATOM 763 CB LEU A 51 10.207 -1.302 5.364 1.00 0.00 C ATOM 764 CG LEU A 51 10.046 -0.127 6.326 1.00 0.00 C ATOM 765 CD1 LEU A 51 8.570 0.265 6.411 1.00 0.00 C ATOM 766 CD2 LEU A 51 10.552 -0.531 7.712 1.00 0.00 C ATOM 0 H LEU A 51 9.660 -2.860 3.636 1.00 0.00 H new ATOM 0 HA LEU A 51 9.365 -0.006 3.822 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.435 -2.048 5.552 1.00 0.00 H new ATOM 0 HB3 LEU A 51 11.168 -1.790 5.526 1.00 0.00 H new ATOM 0 HG LEU A 51 10.624 0.723 5.963 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.455 1.104 7.098 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.213 0.554 5.423 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.989 -0.583 6.773 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.438 0.307 8.400 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.975 -1.381 8.077 1.00 0.00 H new ATOM 0 HD23 LEU A 51 11.604 -0.807 7.649 1.00 0.00 H new ATOM 778 N ASN A 52 12.283 -1.009 2.857 1.00 0.00 N ATOM 779 CA ASN A 52 13.608 -0.497 2.396 1.00 0.00 C ATOM 780 C ASN A 52 13.429 0.651 1.393 1.00 0.00 C ATOM 781 O ASN A 52 13.976 1.724 1.571 1.00 0.00 O ATOM 782 CB ASN A 52 14.278 -1.690 1.706 1.00 0.00 C ATOM 783 CG ASN A 52 15.798 -1.528 1.765 1.00 0.00 C ATOM 784 OD1 ASN A 52 16.487 -2.343 2.346 1.00 0.00 O ATOM 785 ND2 ASN A 52 16.352 -0.501 1.182 1.00 0.00 N ATOM 0 H ASN A 52 12.107 -1.995 2.663 1.00 0.00 H new ATOM 0 HA ASN A 52 14.199 -0.108 3.225 1.00 0.00 H new ATOM 0 HB2 ASN A 52 13.982 -2.619 2.194 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.949 -1.755 0.669 1.00 0.00 H new ATOM 0 HD21 ASN A 52 17.364 -0.382 1.214 1.00 0.00 H new ATOM 0 HD22 ASN A 52 15.773 0.183 0.695 1.00 0.00 H new ATOM 792 N CYS A 53 12.661 0.440 0.347 1.00 0.00 N ATOM 793 CA CYS A 53 12.441 1.537 -0.655 1.00 0.00 C ATOM 794 C CYS A 53 11.187 2.338 -0.295 1.00 0.00 C ATOM 795 O CYS A 53 11.074 3.510 -0.598 1.00 0.00 O ATOM 796 CB CYS A 53 12.321 0.863 -2.032 1.00 0.00 C ATOM 797 SG CYS A 53 10.895 -0.253 -2.082 1.00 0.00 S ATOM 0 H CYS A 53 12.180 -0.437 0.144 1.00 0.00 H new ATOM 0 HA CYS A 53 13.267 2.248 -0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 53 12.220 1.624 -2.806 1.00 0.00 H new ATOM 0 HB3 CYS A 53 13.232 0.306 -2.249 1.00 0.00 H new ATOM 0 HG CYS A 53 11.146 -1.310 -1.368 1.00 0.00 H new ATOM 802 N LEU A 54 10.246 1.703 0.354 1.00 0.00 N ATOM 803 CA LEU A 54 8.986 2.405 0.747 1.00 0.00 C ATOM 804 C LEU A 54 9.311 3.572 1.681 1.00 0.00 C ATOM 805 O LEU A 54 8.753 4.645 1.565 1.00 0.00 O ATOM 806 CB LEU A 54 8.164 1.343 1.485 1.00 0.00 C ATOM 807 CG LEU A 54 6.796 1.901 1.878 1.00 0.00 C ATOM 808 CD1 LEU A 54 5.847 0.738 2.139 1.00 0.00 C ATOM 809 CD2 LEU A 54 6.911 2.747 3.153 1.00 0.00 C ATOM 0 H LEU A 54 10.296 0.722 0.631 1.00 0.00 H new ATOM 0 HA LEU A 54 8.451 2.817 -0.108 1.00 0.00 H new ATOM 0 HB2 LEU A 54 8.037 0.467 0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.699 1.015 2.376 1.00 0.00 H new ATOM 0 HG LEU A 54 6.419 2.527 1.069 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.867 1.124 2.420 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.754 0.135 1.236 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.240 0.122 2.948 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.929 3.137 3.420 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.290 2.129 3.967 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.596 3.577 2.979 1.00 0.00 H new ATOM 821 N THR A 55 10.208 3.365 2.610 1.00 0.00 N ATOM 822 CA THR A 55 10.574 4.459 3.562 1.00 0.00 C ATOM 823 C THR A 55 11.145 5.658 2.793 1.00 0.00 C ATOM 824 O THR A 55 10.804 6.794 3.065 1.00 0.00 O ATOM 825 CB THR A 55 11.630 3.842 4.489 1.00 0.00 C ATOM 826 OG1 THR A 55 11.049 2.776 5.227 1.00 0.00 O ATOM 827 CG2 THR A 55 12.184 4.899 5.453 1.00 0.00 C ATOM 0 H THR A 55 10.704 2.485 2.752 1.00 0.00 H new ATOM 0 HA THR A 55 9.716 4.829 4.123 1.00 0.00 H new ATOM 0 HB THR A 55 12.452 3.462 3.882 1.00 0.00 H new ATOM 0 HG1 THR A 55 10.770 2.066 4.612 1.00 0.00 H new ATOM 0 HG21 THR A 55 12.931 4.443 6.102 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.643 5.707 4.883 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.372 5.299 6.060 1.00 0.00 H new ATOM 835 N LEU A 56 12.005 5.417 1.833 1.00 0.00 N ATOM 836 CA LEU A 56 12.590 6.552 1.052 1.00 0.00 C ATOM 837 C LEU A 56 11.478 7.305 0.316 1.00 0.00 C ATOM 838 O LEU A 56 11.469 8.519 0.269 1.00 0.00 O ATOM 839 CB LEU A 56 13.558 5.912 0.052 1.00 0.00 C ATOM 840 CG LEU A 56 14.868 5.562 0.761 1.00 0.00 C ATOM 841 CD1 LEU A 56 15.694 4.630 -0.125 1.00 0.00 C ATOM 842 CD2 LEU A 56 15.669 6.842 1.024 1.00 0.00 C ATOM 0 H LEU A 56 12.326 4.489 1.558 1.00 0.00 H new ATOM 0 HA LEU A 56 13.099 7.271 1.694 1.00 0.00 H new ATOM 0 HB2 LEU A 56 13.113 5.014 -0.377 1.00 0.00 H new ATOM 0 HB3 LEU A 56 13.751 6.598 -0.773 1.00 0.00 H new ATOM 0 HG LEU A 56 14.643 5.069 1.707 1.00 0.00 H new ATOM 0 HD11 LEU A 56 16.627 4.381 0.380 1.00 0.00 H new ATOM 0 HD12 LEU A 56 15.130 3.717 -0.318 1.00 0.00 H new ATOM 0 HD13 LEU A 56 15.914 5.127 -1.070 1.00 0.00 H new ATOM 0 HD21 LEU A 56 16.602 6.590 1.529 1.00 0.00 H new ATOM 0 HD22 LEU A 56 15.891 7.334 0.077 1.00 0.00 H new ATOM 0 HD23 LEU A 56 15.085 7.514 1.654 1.00 0.00 H new ATOM 854 N LEU A 57 10.537 6.592 -0.244 1.00 0.00 N ATOM 855 CA LEU A 57 9.416 7.263 -0.969 1.00 0.00 C ATOM 856 C LEU A 57 8.210 7.446 -0.057 1.00 0.00 C ATOM 857 O LEU A 57 7.123 7.698 -0.536 1.00 0.00 O ATOM 858 CB LEU A 57 9.035 6.314 -2.107 1.00 0.00 C ATOM 859 CG LEU A 57 10.094 6.348 -3.201 1.00 0.00 C ATOM 860 CD1 LEU A 57 9.860 5.176 -4.158 1.00 0.00 C ATOM 861 CD2 LEU A 57 9.970 7.663 -3.970 1.00 0.00 C ATOM 0 H LEU A 57 10.495 5.573 -0.231 1.00 0.00 H new ATOM 0 HA LEU A 57 9.718 8.249 -1.322 1.00 0.00 H new ATOM 0 HB2 LEU A 57 8.931 5.299 -1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 57 8.067 6.600 -2.519 1.00 0.00 H new ATOM 0 HG LEU A 57 11.089 6.270 -2.762 1.00 0.00 H new ATOM 0 HD11 LEU A 57 10.614 5.193 -4.945 1.00 0.00 H new ATOM 0 HD12 LEU A 57 9.930 4.238 -3.608 1.00 0.00 H new ATOM 0 HD13 LEU A 57 8.869 5.262 -4.603 1.00 0.00 H new ATOM 0 HD21 LEU A 57 10.724 7.697 -4.756 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.978 7.732 -4.416 1.00 0.00 H new ATOM 0 HD23 LEU A 57 10.119 8.499 -3.287 1.00 0.00 H new ATOM 873 N LEU A 58 8.374 7.290 1.246 1.00 0.00 N ATOM 874 CA LEU A 58 7.211 7.410 2.190 1.00 0.00 C ATOM 875 C LEU A 58 6.184 6.334 1.847 1.00 0.00 C ATOM 876 O LEU A 58 5.970 6.021 0.690 1.00 0.00 O ATOM 877 CB LEU A 58 6.605 8.810 1.999 1.00 0.00 C ATOM 878 CG LEU A 58 7.200 9.769 3.027 1.00 0.00 C ATOM 879 CD1 LEU A 58 6.922 11.218 2.600 1.00 0.00 C ATOM 880 CD2 LEU A 58 6.573 9.504 4.401 1.00 0.00 C ATOM 0 H LEU A 58 9.268 7.084 1.693 1.00 0.00 H new ATOM 0 HA LEU A 58 7.522 7.277 3.226 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.807 9.171 0.990 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.522 8.767 2.111 1.00 0.00 H new ATOM 0 HG LEU A 58 8.277 9.612 3.088 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.347 11.902 3.335 1.00 0.00 H new ATOM 0 HD12 LEU A 58 7.375 11.404 1.626 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.846 11.378 2.536 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.999 10.189 5.134 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.495 9.657 4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.778 8.477 4.703 1.00 0.00 H new ATOM 892 N SER A 59 5.534 5.757 2.825 1.00 0.00 N ATOM 893 CA SER A 59 4.513 4.715 2.487 1.00 0.00 C ATOM 894 C SER A 59 3.366 5.426 1.773 1.00 0.00 C ATOM 895 O SER A 59 3.122 5.220 0.599 1.00 0.00 O ATOM 896 CB SER A 59 4.052 4.112 3.817 1.00 0.00 C ATOM 897 OG SER A 59 3.552 2.799 3.585 1.00 0.00 O ATOM 0 H SER A 59 5.659 5.953 3.818 1.00 0.00 H new ATOM 0 HA SER A 59 4.895 3.924 1.841 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.882 4.079 4.523 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.278 4.736 4.264 1.00 0.00 H new ATOM 0 HG SER A 59 3.257 2.407 4.433 1.00 0.00 H new ATOM 903 N VAL A 60 2.713 6.315 2.467 1.00 0.00 N ATOM 904 CA VAL A 60 1.630 7.123 1.846 1.00 0.00 C ATOM 905 C VAL A 60 1.546 8.478 2.550 1.00 0.00 C ATOM 906 O VAL A 60 0.521 8.826 3.105 1.00 0.00 O ATOM 907 CB VAL A 60 0.333 6.336 2.022 1.00 0.00 C ATOM 908 CG1 VAL A 60 0.407 5.037 1.221 1.00 0.00 C ATOM 909 CG2 VAL A 60 0.106 6.023 3.503 1.00 0.00 C ATOM 0 H VAL A 60 2.887 6.518 3.451 1.00 0.00 H new ATOM 0 HA VAL A 60 1.817 7.307 0.788 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.501 6.936 1.657 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.520 4.478 1.349 1.00 0.00 H new ATOM 0 HG12 VAL A 60 0.549 5.268 0.165 1.00 0.00 H new ATOM 0 HG13 VAL A 60 1.245 4.437 1.577 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.821 5.462 3.618 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.939 5.430 3.881 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.039 6.954 4.066 1.00 0.00 H new ATOM 919 N SER A 61 2.614 9.249 2.546 1.00 0.00 N ATOM 920 CA SER A 61 2.568 10.582 3.239 1.00 0.00 C ATOM 921 C SER A 61 1.418 11.408 2.673 1.00 0.00 C ATOM 922 O SER A 61 0.634 11.991 3.399 1.00 0.00 O ATOM 923 CB SER A 61 3.905 11.256 2.935 1.00 0.00 C ATOM 924 OG SER A 61 3.815 12.643 3.241 1.00 0.00 O ATOM 0 H SER A 61 3.502 9.018 2.100 1.00 0.00 H new ATOM 0 HA SER A 61 2.410 10.482 4.313 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.699 10.794 3.521 1.00 0.00 H new ATOM 0 HB3 SER A 61 4.163 11.120 1.885 1.00 0.00 H new ATOM 0 HG SER A 61 4.610 13.105 2.902 1.00 0.00 H new ATOM 930 N ASN A 62 1.295 11.418 1.378 1.00 0.00 N ATOM 931 CA ASN A 62 0.180 12.152 0.730 1.00 0.00 C ATOM 932 C ASN A 62 -0.552 11.194 -0.207 1.00 0.00 C ATOM 933 O ASN A 62 -1.764 11.111 -0.209 1.00 0.00 O ATOM 934 CB ASN A 62 0.832 13.286 -0.058 1.00 0.00 C ATOM 935 CG ASN A 62 -0.245 14.273 -0.507 1.00 0.00 C ATOM 936 OD1 ASN A 62 -1.197 14.520 0.208 1.00 0.00 O ATOM 937 ND2 ASN A 62 -0.139 14.853 -1.672 1.00 0.00 N ATOM 0 H ASN A 62 1.928 10.943 0.734 1.00 0.00 H new ATOM 0 HA ASN A 62 -0.542 12.544 1.446 1.00 0.00 H new ATOM 0 HB2 ASN A 62 1.573 13.794 0.559 1.00 0.00 H new ATOM 0 HB3 ASN A 62 1.359 12.886 -0.924 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -0.854 15.512 -1.981 1.00 0.00 H new ATOM 0 HD22 ASN A 62 0.659 14.647 -2.273 1.00 0.00 H new ATOM 944 N ARG A 63 0.192 10.469 -1.005 1.00 0.00 N ATOM 945 CA ARG A 63 -0.436 9.506 -1.957 1.00 0.00 C ATOM 946 C ARG A 63 0.561 8.407 -2.359 1.00 0.00 C ATOM 947 O ARG A 63 1.738 8.668 -2.524 1.00 0.00 O ATOM 948 CB ARG A 63 -0.795 10.355 -3.179 1.00 0.00 C ATOM 949 CG ARG A 63 -1.808 9.604 -4.054 1.00 0.00 C ATOM 950 CD ARG A 63 -1.354 9.632 -5.521 1.00 0.00 C ATOM 951 NE ARG A 63 -1.362 11.078 -5.913 1.00 0.00 N ATOM 952 CZ ARG A 63 -0.803 11.489 -7.036 1.00 0.00 C ATOM 953 NH1 ARG A 63 -0.288 10.644 -7.898 1.00 0.00 N ATOM 954 NH2 ARG A 63 -0.760 12.767 -7.295 1.00 0.00 N ATOM 0 H ARG A 63 1.211 10.504 -1.037 1.00 0.00 H new ATOM 0 HA ARG A 63 -1.300 9.004 -1.520 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.213 11.310 -2.860 1.00 0.00 H new ATOM 0 HB3 ARG A 63 0.103 10.577 -3.755 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -1.902 8.573 -3.713 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -2.793 10.062 -3.960 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -0.359 9.200 -5.633 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -2.027 9.050 -6.151 1.00 0.00 H new ATOM 0 HE ARG A 63 -1.809 11.759 -5.299 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -0.314 9.642 -7.708 1.00 0.00 H new ATOM 0 HH12 ARG A 63 0.138 10.989 -8.758 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -1.155 13.435 -6.633 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -0.331 13.098 -8.159 1.00 0.00 H new ATOM 968 N CYS A 64 0.095 7.195 -2.572 1.00 0.00 N ATOM 969 CA CYS A 64 1.023 6.113 -3.024 1.00 0.00 C ATOM 970 C CYS A 64 1.156 6.233 -4.550 1.00 0.00 C ATOM 971 O CYS A 64 0.175 6.084 -5.255 1.00 0.00 O ATOM 972 CB CYS A 64 0.352 4.791 -2.626 1.00 0.00 C ATOM 973 SG CYS A 64 1.565 3.446 -2.731 1.00 0.00 S ATOM 0 H CYS A 64 -0.878 6.914 -2.453 1.00 0.00 H new ATOM 0 HA CYS A 64 2.017 6.174 -2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.043 4.861 -1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.493 4.586 -3.284 1.00 0.00 H new ATOM 0 HG CYS A 64 1.134 2.419 -2.060 1.00 0.00 H new ATOM 978 N PRO A 65 2.344 6.557 -5.025 1.00 0.00 N ATOM 979 CA PRO A 65 2.532 6.761 -6.489 1.00 0.00 C ATOM 980 C PRO A 65 2.364 5.462 -7.285 1.00 0.00 C ATOM 981 O PRO A 65 1.887 5.485 -8.404 1.00 0.00 O ATOM 982 CB PRO A 65 3.965 7.282 -6.595 1.00 0.00 C ATOM 983 CG PRO A 65 4.649 6.778 -5.367 1.00 0.00 C ATOM 984 CD PRO A 65 3.606 6.746 -4.282 1.00 0.00 C ATOM 0 HA PRO A 65 1.790 7.442 -6.906 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.453 6.915 -7.498 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.987 8.371 -6.641 1.00 0.00 H new ATOM 0 HG2 PRO A 65 5.066 5.785 -5.535 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.478 7.429 -5.090 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.783 5.933 -3.578 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.598 7.671 -3.705 1.00 0.00 H new ATOM 992 N ILE A 66 2.755 4.338 -6.737 1.00 0.00 N ATOM 993 CA ILE A 66 2.608 3.057 -7.500 1.00 0.00 C ATOM 994 C ILE A 66 1.136 2.648 -7.618 1.00 0.00 C ATOM 995 O ILE A 66 0.681 2.276 -8.684 1.00 0.00 O ATOM 996 CB ILE A 66 3.426 2.014 -6.737 1.00 0.00 C ATOM 997 CG1 ILE A 66 4.880 2.489 -6.639 1.00 0.00 C ATOM 998 CG2 ILE A 66 3.383 0.685 -7.495 1.00 0.00 C ATOM 999 CD1 ILE A 66 5.671 1.546 -5.736 1.00 0.00 C ATOM 0 H ILE A 66 3.164 4.250 -5.807 1.00 0.00 H new ATOM 0 HA ILE A 66 2.968 3.160 -8.524 1.00 0.00 H new ATOM 0 HB ILE A 66 3.012 1.881 -5.738 1.00 0.00 H new ATOM 0 HG12 ILE A 66 5.330 2.520 -7.631 1.00 0.00 H new ATOM 0 HG13 ILE A 66 4.915 3.503 -6.241 1.00 0.00 H new ATOM 0 HG21 ILE A 66 3.965 -0.061 -6.954 1.00 0.00 H new ATOM 0 HG22 ILE A 66 2.350 0.348 -7.580 1.00 0.00 H new ATOM 0 HG23 ILE A 66 3.803 0.821 -8.491 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.704 1.887 -5.669 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.227 1.537 -4.741 1.00 0.00 H new ATOM 0 HD13 ILE A 66 5.648 0.539 -6.152 1.00 0.00 H new ATOM 1011 N CYS A 67 0.378 2.733 -6.549 1.00 0.00 N ATOM 1012 CA CYS A 67 -1.069 2.365 -6.636 1.00 0.00 C ATOM 1013 C CYS A 67 -1.779 3.272 -7.650 1.00 0.00 C ATOM 1014 O CYS A 67 -2.840 2.947 -8.148 1.00 0.00 O ATOM 1015 CB CYS A 67 -1.639 2.561 -5.229 1.00 0.00 C ATOM 1016 SG CYS A 67 -1.090 1.203 -4.161 1.00 0.00 S ATOM 0 H CYS A 67 0.696 3.038 -5.629 1.00 0.00 H new ATOM 0 HA CYS A 67 -1.210 1.338 -6.973 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -1.308 3.516 -4.821 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.728 2.591 -5.267 1.00 0.00 H new ATOM 0 HG CYS A 67 0.199 1.069 -4.257 1.00 0.00 H new ATOM 1021 N LYS A 68 -1.193 4.410 -7.964 1.00 0.00 N ATOM 1022 CA LYS A 68 -1.816 5.349 -8.948 1.00 0.00 C ATOM 1023 C LYS A 68 -3.193 5.793 -8.459 1.00 0.00 C ATOM 1024 O LYS A 68 -4.042 6.177 -9.242 1.00 0.00 O ATOM 1025 CB LYS A 68 -1.938 4.554 -10.257 1.00 0.00 C ATOM 1026 CG LYS A 68 -1.463 5.407 -11.433 1.00 0.00 C ATOM 1027 CD LYS A 68 -1.441 4.547 -12.696 1.00 0.00 C ATOM 1028 CE LYS A 68 -0.346 3.487 -12.564 1.00 0.00 C ATOM 1029 NZ LYS A 68 -0.251 2.864 -13.912 1.00 0.00 N ATOM 0 H LYS A 68 -0.304 4.726 -7.576 1.00 0.00 H new ATOM 0 HA LYS A 68 -1.220 6.252 -9.081 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -1.344 3.642 -10.195 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -2.973 4.250 -10.412 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -2.126 6.261 -11.571 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -0.469 5.805 -11.232 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -2.410 4.070 -12.842 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -1.257 5.170 -13.571 1.00 0.00 H new ATOM 0 HE2 LYS A 68 0.603 3.934 -12.268 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -0.601 2.748 -11.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 0.481 2.125 -13.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -1.167 2.441 -14.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -0.000 3.590 -14.613 1.00 0.00 H new ATOM 1043 N MET A 69 -3.423 5.749 -7.168 1.00 0.00 N ATOM 1044 CA MET A 69 -4.751 6.176 -6.638 1.00 0.00 C ATOM 1045 C MET A 69 -4.591 6.965 -5.329 1.00 0.00 C ATOM 1046 O MET A 69 -3.587 6.844 -4.655 1.00 0.00 O ATOM 1047 CB MET A 69 -5.528 4.884 -6.407 1.00 0.00 C ATOM 1048 CG MET A 69 -6.295 4.533 -7.684 1.00 0.00 C ATOM 1049 SD MET A 69 -7.314 3.068 -7.395 1.00 0.00 S ATOM 1050 CE MET A 69 -6.112 1.846 -7.969 1.00 0.00 C ATOM 0 H MET A 69 -2.752 5.438 -6.465 1.00 0.00 H new ATOM 0 HA MET A 69 -5.269 6.839 -7.331 1.00 0.00 H new ATOM 0 HB2 MET A 69 -4.846 4.076 -6.143 1.00 0.00 H new ATOM 0 HB3 MET A 69 -6.219 5.004 -5.573 1.00 0.00 H new ATOM 0 HG2 MET A 69 -6.923 5.372 -7.985 1.00 0.00 H new ATOM 0 HG3 MET A 69 -5.597 4.348 -8.500 1.00 0.00 H new ATOM 0 HE1 MET A 69 -6.538 0.847 -7.879 1.00 0.00 H new ATOM 0 HE2 MET A 69 -5.864 2.042 -9.012 1.00 0.00 H new ATOM 0 HE3 MET A 69 -5.209 1.912 -7.363 1.00 0.00 H new ATOM 1060 N PRO A 70 -5.590 7.768 -5.021 1.00 0.00 N ATOM 1061 CA PRO A 70 -5.545 8.597 -3.792 1.00 0.00 C ATOM 1062 C PRO A 70 -5.829 7.756 -2.543 1.00 0.00 C ATOM 1063 O PRO A 70 -6.493 6.739 -2.604 1.00 0.00 O ATOM 1064 CB PRO A 70 -6.654 9.624 -4.015 1.00 0.00 C ATOM 1065 CG PRO A 70 -7.615 8.973 -4.958 1.00 0.00 C ATOM 1066 CD PRO A 70 -6.841 7.971 -5.774 1.00 0.00 C ATOM 0 HA PRO A 70 -4.567 9.049 -3.626 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -7.142 9.886 -3.076 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -6.256 10.547 -4.435 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -8.418 8.481 -4.408 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -8.080 9.717 -5.605 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -7.393 7.038 -5.885 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -6.643 8.345 -6.778 1.00 0.00 H new ATOM 1074 N LEU A 71 -5.336 8.186 -1.406 1.00 0.00 N ATOM 1075 CA LEU A 71 -5.582 7.433 -0.144 1.00 0.00 C ATOM 1076 C LEU A 71 -6.459 8.278 0.792 1.00 0.00 C ATOM 1077 O LEU A 71 -5.985 8.783 1.792 1.00 0.00 O ATOM 1078 CB LEU A 71 -4.190 7.200 0.459 1.00 0.00 C ATOM 1079 CG LEU A 71 -3.682 5.797 0.087 1.00 0.00 C ATOM 1080 CD1 LEU A 71 -4.604 4.739 0.697 1.00 0.00 C ATOM 1081 CD2 LEU A 71 -3.654 5.630 -1.439 1.00 0.00 C ATOM 0 H LEU A 71 -4.772 9.030 -1.302 1.00 0.00 H new ATOM 0 HA LEU A 71 -6.105 6.490 -0.306 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.495 7.956 0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.232 7.304 1.543 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.672 5.673 0.477 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -4.243 3.745 0.432 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -4.612 4.845 1.782 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -5.615 4.872 0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -3.293 4.633 -1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -4.660 5.762 -1.838 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -2.990 6.376 -1.875 1.00 0.00 H new