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 -127:sc= 0.687 USER MOD Set 1.2: A 47 HIS : no HD1:sc= -11.7! C(o=-11!,f=-12!) USER MOD Set 1.3: A 64 CYS SG : rot 168:sc= 0.225 USER MOD Set 1.4: A 67 CYS SG : rot 48:sc= -0.531 USER MOD Set 2.1: A 45 ASN : amide:sc=-0.00373 K(o=-0.29,f=-1.2) USER MOD Set 2.2: A 46 ASN : amide:sc= -0.287 X(o=-0.29,f=-0.42) USER MOD Set 3.1: A 31 CYS SG : rot -127:sc= -0.887 USER MOD Set 3.2: A 34 CYS SG : rot 88:sc= 1.04 USER MOD Set 3.3: A 50 CYS SG : rot -107:sc= 0.0208 USER MOD Set 3.4: A 53 CYS SG : rot -75:sc= -2.3! USER MOD Single : A 29 GLN : amide:sc= -0.89 K(o=-0.89,f=-1.4) 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= -0.465 K(o=-0.47,f=1.1) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.518 K(o=-0.52,f=-2.4!) USER MOD Single : A 55 THR OG1 : rot 102:sc= 1.2 USER MOD Single : A 59 SER OG : rot 180:sc= -1.03 USER MOD Single : A 61 SER OG : rot 150:sc= -0.0925 USER MOD Single : A 62 ASN : amide:sc= -0.0411 K(o=-0.041,f=-1.8!) 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 4.672 -12.086 -2.361 1.00 0.00 N ATOM 413 CA GLN A 29 5.444 -10.951 -1.785 1.00 0.00 C ATOM 414 C GLN A 29 6.772 -10.783 -2.518 1.00 0.00 C ATOM 415 O GLN A 29 7.772 -11.382 -2.171 1.00 0.00 O ATOM 416 CB GLN A 29 5.672 -11.309 -0.319 1.00 0.00 C ATOM 417 CG GLN A 29 4.396 -11.018 0.471 1.00 0.00 C ATOM 418 CD GLN A 29 4.577 -11.462 1.924 1.00 0.00 C ATOM 419 OE1 GLN A 29 5.241 -12.443 2.193 1.00 0.00 O ATOM 420 NE2 GLN A 29 4.006 -10.778 2.879 1.00 0.00 N ATOM 0 HA GLN A 29 4.910 -10.006 -1.884 1.00 0.00 H new ATOM 0 HB2 GLN A 29 5.940 -12.361 -0.226 1.00 0.00 H new ATOM 0 HB3 GLN A 29 6.504 -10.731 0.084 1.00 0.00 H new ATOM 0 HG2 GLN A 29 4.167 -9.953 0.432 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.552 -11.542 0.023 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.448 -9.954 2.653 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.118 -11.068 3.851 1.00 0.00 H new ATOM 429 N PHE A 30 6.779 -9.956 -3.524 1.00 0.00 N ATOM 430 CA PHE A 30 8.029 -9.707 -4.297 1.00 0.00 C ATOM 431 C PHE A 30 8.145 -8.215 -4.599 1.00 0.00 C ATOM 432 O PHE A 30 7.426 -7.692 -5.432 1.00 0.00 O ATOM 433 CB PHE A 30 7.861 -10.500 -5.593 1.00 0.00 C ATOM 434 CG PHE A 30 9.104 -10.354 -6.444 1.00 0.00 C ATOM 435 CD1 PHE A 30 9.288 -9.204 -7.226 1.00 0.00 C ATOM 436 CD2 PHE A 30 10.072 -11.365 -6.451 1.00 0.00 C ATOM 437 CE1 PHE A 30 10.438 -9.068 -8.012 1.00 0.00 C ATOM 438 CE2 PHE A 30 11.223 -11.228 -7.239 1.00 0.00 C ATOM 439 CZ PHE A 30 11.405 -10.080 -8.019 1.00 0.00 C ATOM 0 H PHE A 30 5.964 -9.436 -3.848 1.00 0.00 H new ATOM 0 HA PHE A 30 8.926 -10.007 -3.755 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.684 -11.552 -5.367 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.989 -10.141 -6.140 1.00 0.00 H new ATOM 0 HD1 PHE A 30 8.542 -8.423 -7.222 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.932 -12.251 -5.849 1.00 0.00 H new ATOM 0 HE1 PHE A 30 10.579 -8.182 -8.613 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.970 -12.008 -7.244 1.00 0.00 H new ATOM 0 HZ PHE A 30 12.292 -9.975 -8.626 1.00 0.00 H new ATOM 449 N CYS A 31 9.036 -7.523 -3.934 1.00 0.00 N ATOM 450 CA CYS A 31 9.177 -6.063 -4.204 1.00 0.00 C ATOM 451 C CYS A 31 9.884 -5.862 -5.541 1.00 0.00 C ATOM 452 O CYS A 31 11.056 -6.140 -5.680 1.00 0.00 O ATOM 453 CB CYS A 31 10.024 -5.499 -3.065 1.00 0.00 C ATOM 454 SG CYS A 31 9.767 -3.708 -2.984 1.00 0.00 S ATOM 0 H CYS A 31 9.664 -7.901 -3.225 1.00 0.00 H new ATOM 0 HA CYS A 31 8.210 -5.563 -4.257 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.744 -5.964 -2.120 1.00 0.00 H new ATOM 0 HB3 CYS A 31 11.078 -5.723 -3.231 1.00 0.00 H new ATOM 0 HG CYS A 31 10.917 -3.103 -3.014 1.00 0.00 H new ATOM 459 N LYS A 32 9.174 -5.378 -6.518 1.00 0.00 N ATOM 460 CA LYS A 32 9.792 -5.146 -7.857 1.00 0.00 C ATOM 461 C LYS A 32 10.280 -3.694 -7.987 1.00 0.00 C ATOM 462 O LYS A 32 10.960 -3.349 -8.937 1.00 0.00 O ATOM 463 CB LYS A 32 8.674 -5.438 -8.870 1.00 0.00 C ATOM 464 CG LYS A 32 7.558 -4.389 -8.751 1.00 0.00 C ATOM 465 CD LYS A 32 6.458 -4.683 -9.769 1.00 0.00 C ATOM 466 CE LYS A 32 5.354 -3.635 -9.625 1.00 0.00 C ATOM 467 NZ LYS A 32 4.346 -3.995 -10.659 1.00 0.00 N ATOM 0 H LYS A 32 8.187 -5.131 -6.450 1.00 0.00 H new ATOM 0 HA LYS A 32 10.664 -5.780 -8.019 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.080 -5.433 -9.881 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.266 -6.434 -8.695 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.144 -4.398 -7.743 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.965 -3.392 -8.920 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.866 -4.664 -10.780 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.053 -5.682 -9.607 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.919 -3.654 -8.626 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.741 -2.629 -9.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.555 -3.320 -10.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.787 -3.962 -11.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.990 -4.955 -10.477 1.00 0.00 H new ATOM 481 N SER A 33 9.911 -2.836 -7.060 1.00 0.00 N ATOM 482 CA SER A 33 10.332 -1.406 -7.159 1.00 0.00 C ATOM 483 C SER A 33 11.831 -1.242 -6.890 1.00 0.00 C ATOM 484 O SER A 33 12.567 -0.804 -7.753 1.00 0.00 O ATOM 485 CB SER A 33 9.526 -0.691 -6.078 1.00 0.00 C ATOM 486 OG SER A 33 9.394 0.683 -6.416 1.00 0.00 O ATOM 0 H SER A 33 9.341 -3.066 -6.246 1.00 0.00 H new ATOM 0 HA SER A 33 10.155 -1.005 -8.157 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.542 -1.149 -5.981 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.022 -0.793 -5.113 1.00 0.00 H new ATOM 0 HG SER A 33 8.875 1.142 -5.723 1.00 0.00 H new ATOM 492 N CYS A 34 12.297 -1.578 -5.708 1.00 0.00 N ATOM 493 CA CYS A 34 13.757 -1.420 -5.430 1.00 0.00 C ATOM 494 C CYS A 34 14.577 -2.575 -6.022 1.00 0.00 C ATOM 495 O CYS A 34 15.586 -2.350 -6.659 1.00 0.00 O ATOM 496 CB CYS A 34 13.922 -1.315 -3.904 1.00 0.00 C ATOM 497 SG CYS A 34 13.274 -2.772 -3.054 1.00 0.00 S ATOM 0 H CYS A 34 11.739 -1.948 -4.938 1.00 0.00 H new ATOM 0 HA CYS A 34 14.140 -0.519 -5.909 1.00 0.00 H new ATOM 0 HB2 CYS A 34 14.977 -1.192 -3.661 1.00 0.00 H new ATOM 0 HB3 CYS A 34 13.406 -0.425 -3.543 1.00 0.00 H new ATOM 0 HG CYS A 34 14.202 -3.679 -2.978 1.00 0.00 H new ATOM 502 N TRP A 35 14.159 -3.811 -5.816 1.00 0.00 N ATOM 503 CA TRP A 35 14.923 -4.998 -6.352 1.00 0.00 C ATOM 504 C TRP A 35 14.366 -6.289 -5.735 1.00 0.00 C ATOM 505 O TRP A 35 13.398 -6.267 -5.003 1.00 0.00 O ATOM 506 CB TRP A 35 16.403 -4.833 -5.928 1.00 0.00 C ATOM 507 CG TRP A 35 16.492 -4.390 -4.497 1.00 0.00 C ATOM 508 CD1 TRP A 35 16.015 -5.085 -3.443 1.00 0.00 C ATOM 509 CD2 TRP A 35 17.079 -3.170 -3.953 1.00 0.00 C ATOM 510 NE1 TRP A 35 16.272 -4.375 -2.285 1.00 0.00 N ATOM 511 CE2 TRP A 35 16.927 -3.188 -2.546 1.00 0.00 C ATOM 512 CE3 TRP A 35 17.724 -2.061 -4.534 1.00 0.00 C ATOM 513 CZ2 TRP A 35 17.396 -2.146 -1.745 1.00 0.00 C ATOM 514 CZ3 TRP A 35 18.197 -1.010 -3.729 1.00 0.00 C ATOM 515 CH2 TRP A 35 18.033 -1.054 -2.338 1.00 0.00 C ATOM 0 H TRP A 35 13.315 -4.050 -5.296 1.00 0.00 H new ATOM 0 HA TRP A 35 14.831 -5.053 -7.437 1.00 0.00 H new ATOM 0 HB2 TRP A 35 16.932 -5.777 -6.056 1.00 0.00 H new ATOM 0 HB3 TRP A 35 16.893 -4.103 -6.572 1.00 0.00 H new ATOM 0 HD1 TRP A 35 15.514 -6.040 -3.496 1.00 0.00 H new ATOM 0 HE1 TRP A 35 16.010 -4.690 -1.351 1.00 0.00 H new ATOM 0 HE3 TRP A 35 17.856 -2.018 -5.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 17.267 -2.184 -0.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 18.690 -0.164 -4.185 1.00 0.00 H new ATOM 0 HH2 TRP A 35 18.399 -0.244 -1.725 1.00 0.00 H new ATOM 526 N PHE A 36 14.984 -7.409 -6.013 1.00 0.00 N ATOM 527 CA PHE A 36 14.508 -8.708 -5.438 1.00 0.00 C ATOM 528 C PHE A 36 15.278 -9.027 -4.147 1.00 0.00 C ATOM 529 O PHE A 36 16.495 -9.072 -4.133 1.00 0.00 O ATOM 530 CB PHE A 36 14.801 -9.735 -6.545 1.00 0.00 C ATOM 531 CG PHE A 36 14.665 -11.159 -6.039 1.00 0.00 C ATOM 532 CD1 PHE A 36 13.522 -11.562 -5.341 1.00 0.00 C ATOM 533 CD2 PHE A 36 15.694 -12.079 -6.284 1.00 0.00 C ATOM 534 CE1 PHE A 36 13.405 -12.883 -4.891 1.00 0.00 C ATOM 535 CE2 PHE A 36 15.576 -13.399 -5.834 1.00 0.00 C ATOM 536 CZ PHE A 36 14.432 -13.800 -5.136 1.00 0.00 C ATOM 0 H PHE A 36 15.803 -7.482 -6.617 1.00 0.00 H new ATOM 0 HA PHE A 36 13.453 -8.699 -5.163 1.00 0.00 H new ATOM 0 HB2 PHE A 36 14.116 -9.578 -7.378 1.00 0.00 H new ATOM 0 HB3 PHE A 36 15.810 -9.580 -6.928 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.729 -10.854 -5.149 1.00 0.00 H new ATOM 0 HD2 PHE A 36 16.579 -11.769 -6.820 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.521 -13.194 -4.354 1.00 0.00 H new ATOM 0 HE2 PHE A 36 16.368 -14.108 -6.026 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.342 -14.818 -4.786 1.00 0.00 H new ATOM 546 N GLU A 37 14.572 -9.256 -3.070 1.00 0.00 N ATOM 547 CA GLU A 37 15.248 -9.578 -1.780 1.00 0.00 C ATOM 548 C GLU A 37 14.243 -10.172 -0.783 1.00 0.00 C ATOM 549 O GLU A 37 14.559 -11.078 -0.037 1.00 0.00 O ATOM 550 CB GLU A 37 15.784 -8.245 -1.262 1.00 0.00 C ATOM 551 CG GLU A 37 16.643 -8.496 -0.020 1.00 0.00 C ATOM 552 CD GLU A 37 17.942 -9.207 -0.418 1.00 0.00 C ATOM 553 OE1 GLU A 37 18.333 -9.099 -1.569 1.00 0.00 O ATOM 554 OE2 GLU A 37 18.524 -9.852 0.440 1.00 0.00 O ATOM 0 H GLU A 37 13.553 -9.234 -3.029 1.00 0.00 H new ATOM 0 HA GLU A 37 16.042 -10.314 -1.910 1.00 0.00 H new ATOM 0 HB2 GLU A 37 16.375 -7.752 -2.034 1.00 0.00 H new ATOM 0 HB3 GLU A 37 14.958 -7.577 -1.018 1.00 0.00 H new ATOM 0 HG2 GLU A 37 16.872 -7.550 0.472 1.00 0.00 H new ATOM 0 HG3 GLU A 37 16.091 -9.103 0.698 1.00 0.00 H new ATOM 561 N ASN A 38 13.029 -9.663 -0.762 1.00 0.00 N ATOM 562 CA ASN A 38 11.994 -10.187 0.192 1.00 0.00 C ATOM 563 C ASN A 38 12.497 -10.051 1.635 1.00 0.00 C ATOM 564 O ASN A 38 12.113 -10.803 2.511 1.00 0.00 O ATOM 565 CB ASN A 38 11.808 -11.666 -0.178 1.00 0.00 C ATOM 566 CG ASN A 38 10.421 -12.148 0.253 1.00 0.00 C ATOM 567 OD1 ASN A 38 10.023 -11.968 1.387 1.00 0.00 O ATOM 568 ND2 ASN A 38 9.664 -12.757 -0.618 1.00 0.00 N ATOM 0 H ASN A 38 12.711 -8.905 -1.366 1.00 0.00 H new ATOM 0 HA ASN A 38 11.056 -9.637 0.124 1.00 0.00 H new ATOM 0 HB2 ASN A 38 11.929 -11.797 -1.253 1.00 0.00 H new ATOM 0 HB3 ASN A 38 12.577 -12.269 0.305 1.00 0.00 H new ATOM 0 HD21 ASN A 38 8.736 -13.083 -0.348 1.00 0.00 H new ATOM 0 HD22 ASN A 38 10.000 -12.907 -1.569 1.00 0.00 H new ATOM 575 N LYS A 39 13.356 -9.094 1.879 1.00 0.00 N ATOM 576 CA LYS A 39 13.900 -8.891 3.260 1.00 0.00 C ATOM 577 C LYS A 39 12.804 -8.419 4.225 1.00 0.00 C ATOM 578 O LYS A 39 12.665 -8.932 5.319 1.00 0.00 O ATOM 579 CB LYS A 39 14.979 -7.818 3.103 1.00 0.00 C ATOM 580 CG LYS A 39 15.684 -7.602 4.442 1.00 0.00 C ATOM 581 CD LYS A 39 16.799 -6.569 4.269 1.00 0.00 C ATOM 582 CE LYS A 39 17.514 -6.365 5.606 1.00 0.00 C ATOM 583 NZ LYS A 39 18.578 -5.363 5.320 1.00 0.00 N ATOM 0 H LYS A 39 13.707 -8.440 1.179 1.00 0.00 H new ATOM 0 HA LYS A 39 14.294 -9.817 3.679 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.701 -8.122 2.345 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.531 -6.885 2.761 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.969 -7.260 5.191 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.098 -8.543 4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.508 -6.906 3.513 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.384 -5.624 3.918 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.827 -6.004 6.371 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.939 -7.299 5.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.115 -5.169 6.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 19.221 -5.737 4.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.143 -4.483 4.978 1.00 0.00 H new ATOM 597 N GLY A 40 12.032 -7.440 3.827 1.00 0.00 N ATOM 598 CA GLY A 40 10.948 -6.922 4.717 1.00 0.00 C ATOM 599 C GLY A 40 9.855 -6.281 3.860 1.00 0.00 C ATOM 600 O GLY A 40 9.514 -5.126 4.031 1.00 0.00 O ATOM 0 H GLY A 40 12.106 -6.976 2.922 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.530 -7.734 5.312 1.00 0.00 H new ATOM 0 HA3 GLY A 40 11.354 -6.191 5.416 1.00 0.00 H new ATOM 604 N LEU A 41 9.320 -7.024 2.927 1.00 0.00 N ATOM 605 CA LEU A 41 8.261 -6.469 2.032 1.00 0.00 C ATOM 606 C LEU A 41 6.988 -6.157 2.819 1.00 0.00 C ATOM 607 O LEU A 41 6.567 -6.908 3.676 1.00 0.00 O ATOM 608 CB LEU A 41 7.998 -7.565 0.994 1.00 0.00 C ATOM 609 CG LEU A 41 6.898 -7.122 0.023 1.00 0.00 C ATOM 610 CD1 LEU A 41 7.411 -5.991 -0.872 1.00 0.00 C ATOM 611 CD2 LEU A 41 6.494 -8.309 -0.846 1.00 0.00 C ATOM 0 H LEU A 41 9.572 -7.996 2.745 1.00 0.00 H new ATOM 0 HA LEU A 41 8.574 -5.533 1.569 1.00 0.00 H new ATOM 0 HB2 LEU A 41 8.913 -7.782 0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 41 7.702 -8.487 1.495 1.00 0.00 H new ATOM 0 HG LEU A 41 6.039 -6.764 0.591 1.00 0.00 H new ATOM 0 HD11 LEU A 41 6.622 -5.684 -1.558 1.00 0.00 H new ATOM 0 HD12 LEU A 41 7.705 -5.143 -0.254 1.00 0.00 H new ATOM 0 HD13 LEU A 41 8.272 -6.340 -1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 41 5.711 -8.002 -1.540 1.00 0.00 H new ATOM 0 HD22 LEU A 41 7.360 -8.660 -1.408 1.00 0.00 H new ATOM 0 HD23 LEU A 41 6.122 -9.114 -0.212 1.00 0.00 H new ATOM 623 N VAL A 42 6.364 -5.056 2.498 1.00 0.00 N ATOM 624 CA VAL A 42 5.097 -4.669 3.175 1.00 0.00 C ATOM 625 C VAL A 42 3.982 -4.730 2.136 1.00 0.00 C ATOM 626 O VAL A 42 4.100 -4.172 1.058 1.00 0.00 O ATOM 627 CB VAL A 42 5.317 -3.236 3.661 1.00 0.00 C ATOM 628 CG1 VAL A 42 4.059 -2.732 4.371 1.00 0.00 C ATOM 629 CG2 VAL A 42 6.497 -3.201 4.634 1.00 0.00 C ATOM 0 H VAL A 42 6.684 -4.401 1.785 1.00 0.00 H new ATOM 0 HA VAL A 42 4.828 -5.318 4.008 1.00 0.00 H new ATOM 0 HB VAL A 42 5.530 -2.596 2.805 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.220 -1.711 4.716 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.217 -2.753 3.679 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.842 -3.373 5.225 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.653 -2.179 4.980 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.284 -3.845 5.488 1.00 0.00 H new ATOM 0 HG23 VAL A 42 7.396 -3.554 4.129 1.00 0.00 H new ATOM 639 N GLU A 43 2.921 -5.430 2.428 1.00 0.00 N ATOM 640 CA GLU A 43 1.824 -5.558 1.429 1.00 0.00 C ATOM 641 C GLU A 43 0.887 -4.355 1.420 1.00 0.00 C ATOM 642 O GLU A 43 0.009 -4.228 2.251 1.00 0.00 O ATOM 643 CB GLU A 43 1.053 -6.817 1.829 1.00 0.00 C ATOM 644 CG GLU A 43 1.874 -8.059 1.468 1.00 0.00 C ATOM 645 CD GLU A 43 1.161 -9.334 1.946 1.00 0.00 C ATOM 646 OE1 GLU A 43 0.080 -9.225 2.507 1.00 0.00 O ATOM 647 OE2 GLU A 43 1.712 -10.402 1.740 1.00 0.00 O ATOM 0 H GLU A 43 2.767 -5.917 3.311 1.00 0.00 H new ATOM 0 HA GLU A 43 2.239 -5.614 0.423 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.846 -6.804 2.899 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.090 -6.844 1.318 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.024 -8.102 0.389 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.862 -7.995 1.925 1.00 0.00 H new ATOM 654 N CYS A 44 1.016 -3.519 0.420 1.00 0.00 N ATOM 655 CA CYS A 44 0.073 -2.369 0.260 1.00 0.00 C ATOM 656 C CYS A 44 -1.281 -3.006 -0.070 1.00 0.00 C ATOM 657 O CYS A 44 -1.344 -4.217 -0.224 1.00 0.00 O ATOM 658 CB CYS A 44 0.607 -1.571 -0.934 1.00 0.00 C ATOM 659 SG CYS A 44 0.446 0.208 -0.652 1.00 0.00 S ATOM 0 H CYS A 44 1.739 -3.584 -0.297 1.00 0.00 H new ATOM 0 HA CYS A 44 -0.020 -1.719 1.130 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.654 -1.822 -1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.062 -1.850 -1.835 1.00 0.00 H new ATOM 0 HG CYS A 44 -0.175 0.752 -1.656 1.00 0.00 H new ATOM 664 N ASN A 45 -2.364 -2.264 -0.166 1.00 0.00 N ATOM 665 CA ASN A 45 -3.671 -2.940 -0.478 1.00 0.00 C ATOM 666 C ASN A 45 -3.511 -3.832 -1.730 1.00 0.00 C ATOM 667 O ASN A 45 -3.466 -5.041 -1.626 1.00 0.00 O ATOM 668 CB ASN A 45 -4.662 -1.799 -0.743 1.00 0.00 C ATOM 669 CG ASN A 45 -6.033 -2.379 -1.108 1.00 0.00 C ATOM 670 OD1 ASN A 45 -6.284 -2.699 -2.253 1.00 0.00 O ATOM 671 ND2 ASN A 45 -6.933 -2.534 -0.175 1.00 0.00 N ATOM 0 H ASN A 45 -2.403 -1.252 -0.046 1.00 0.00 H new ATOM 0 HA ASN A 45 -4.012 -3.584 0.333 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.748 -1.166 0.141 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -4.296 -1.168 -1.553 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.847 -2.924 -0.407 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.723 -2.265 0.786 1.00 0.00 H new ATOM 678 N ASN A 46 -3.382 -3.245 -2.889 1.00 0.00 N ATOM 679 CA ASN A 46 -3.174 -4.052 -4.136 1.00 0.00 C ATOM 680 C ASN A 46 -1.741 -3.862 -4.678 1.00 0.00 C ATOM 681 O ASN A 46 -1.519 -3.927 -5.873 1.00 0.00 O ATOM 682 CB ASN A 46 -4.218 -3.535 -5.126 1.00 0.00 C ATOM 683 CG ASN A 46 -3.994 -2.041 -5.380 1.00 0.00 C ATOM 684 OD1 ASN A 46 -4.731 -1.212 -4.886 1.00 0.00 O ATOM 685 ND2 ASN A 46 -2.998 -1.666 -6.133 1.00 0.00 N ATOM 0 H ASN A 46 -3.411 -2.235 -3.031 1.00 0.00 H new ATOM 0 HA ASN A 46 -3.288 -5.121 -3.957 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.149 -4.087 -6.063 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -5.221 -3.700 -4.731 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.836 -0.674 -6.308 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.380 -2.364 -6.547 1.00 0.00 H new ATOM 692 N HIS A 47 -0.785 -3.575 -3.828 1.00 0.00 N ATOM 693 CA HIS A 47 0.616 -3.318 -4.315 1.00 0.00 C ATOM 694 C HIS A 47 1.654 -3.825 -3.283 1.00 0.00 C ATOM 695 O HIS A 47 1.394 -3.843 -2.102 1.00 0.00 O ATOM 696 CB HIS A 47 0.612 -1.773 -4.482 1.00 0.00 C ATOM 697 CG HIS A 47 1.975 -1.155 -4.266 1.00 0.00 C ATOM 698 ND1 HIS A 47 2.149 0.038 -3.561 1.00 0.00 N ATOM 699 CD2 HIS A 47 3.235 -1.549 -4.642 1.00 0.00 C ATOM 700 CE1 HIS A 47 3.466 0.307 -3.539 1.00 0.00 C ATOM 701 NE2 HIS A 47 4.166 -0.627 -4.183 1.00 0.00 N ATOM 0 H HIS A 47 -0.910 -3.507 -2.818 1.00 0.00 H new ATOM 0 HA HIS A 47 0.890 -3.835 -5.234 1.00 0.00 H new ATOM 0 HB2 HIS A 47 0.259 -1.521 -5.482 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -0.095 -1.338 -3.776 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.467 -2.439 -5.208 1.00 0.00 H new ATOM 0 HE1 HIS A 47 3.902 1.171 -3.060 1.00 0.00 H new ATOM 0 HE2 HIS A 47 5.177 -0.658 -4.312 1.00 0.00 H new ATOM 709 N TYR A 48 2.822 -4.250 -3.724 1.00 0.00 N ATOM 710 CA TYR A 48 3.853 -4.753 -2.750 1.00 0.00 C ATOM 711 C TYR A 48 5.109 -3.868 -2.738 1.00 0.00 C ATOM 712 O TYR A 48 5.803 -3.738 -3.728 1.00 0.00 O ATOM 713 CB TYR A 48 4.255 -6.151 -3.230 1.00 0.00 C ATOM 714 CG TYR A 48 3.069 -7.078 -3.270 1.00 0.00 C ATOM 715 CD1 TYR A 48 2.591 -7.663 -2.093 1.00 0.00 C ATOM 716 CD2 TYR A 48 2.464 -7.369 -4.495 1.00 0.00 C ATOM 717 CE1 TYR A 48 1.504 -8.540 -2.144 1.00 0.00 C ATOM 718 CE2 TYR A 48 1.380 -8.248 -4.548 1.00 0.00 C ATOM 719 CZ TYR A 48 0.898 -8.834 -3.372 1.00 0.00 C ATOM 720 OH TYR A 48 -0.168 -9.705 -3.424 1.00 0.00 O ATOM 0 H TYR A 48 3.103 -4.270 -4.704 1.00 0.00 H new ATOM 0 HA TYR A 48 3.436 -4.750 -1.743 1.00 0.00 H new ATOM 0 HB2 TYR A 48 4.700 -6.083 -4.223 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.017 -6.560 -2.567 1.00 0.00 H new ATOM 0 HD1 TYR A 48 3.061 -7.438 -1.147 1.00 0.00 H new ATOM 0 HD2 TYR A 48 2.835 -6.914 -5.402 1.00 0.00 H new ATOM 0 HE1 TYR A 48 1.131 -8.991 -1.236 1.00 0.00 H new ATOM 0 HE2 TYR A 48 0.914 -8.475 -5.495 1.00 0.00 H new ATOM 0 HH TYR A 48 -0.470 -9.797 -4.352 1.00 0.00 H new ATOM 730 N LEU A 49 5.431 -3.317 -1.599 1.00 0.00 N ATOM 731 CA LEU A 49 6.674 -2.498 -1.458 1.00 0.00 C ATOM 732 C LEU A 49 7.271 -2.800 -0.079 1.00 0.00 C ATOM 733 O LEU A 49 6.539 -3.035 0.864 1.00 0.00 O ATOM 734 CB LEU A 49 6.254 -1.026 -1.560 1.00 0.00 C ATOM 735 CG LEU A 49 7.502 -0.156 -1.771 1.00 0.00 C ATOM 736 CD1 LEU A 49 8.069 -0.391 -3.173 1.00 0.00 C ATOM 737 CD2 LEU A 49 7.136 1.321 -1.623 1.00 0.00 C ATOM 0 H LEU A 49 4.878 -3.400 -0.746 1.00 0.00 H new ATOM 0 HA LEU A 49 7.416 -2.721 -2.224 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.558 -0.891 -2.388 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.733 -0.721 -0.653 1.00 0.00 H new ATOM 0 HG LEU A 49 8.249 -0.426 -1.024 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.954 0.229 -3.316 1.00 0.00 H new ATOM 0 HD12 LEU A 49 8.340 -1.441 -3.285 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.318 -0.129 -3.918 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.025 1.933 -1.774 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.383 1.586 -2.366 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.738 1.499 -0.624 1.00 0.00 H new ATOM 749 N CYS A 50 8.573 -2.806 0.059 1.00 0.00 N ATOM 750 CA CYS A 50 9.170 -3.106 1.389 1.00 0.00 C ATOM 751 C CYS A 50 9.514 -1.810 2.118 1.00 0.00 C ATOM 752 O CYS A 50 9.703 -0.771 1.514 1.00 0.00 O ATOM 753 CB CYS A 50 10.412 -3.975 1.108 1.00 0.00 C ATOM 754 SG CYS A 50 11.711 -3.023 0.282 1.00 0.00 S ATOM 0 H CYS A 50 9.241 -2.617 -0.688 1.00 0.00 H new ATOM 0 HA CYS A 50 8.481 -3.639 2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 50 10.795 -4.379 2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 50 10.130 -4.825 0.486 1.00 0.00 H new ATOM 0 HG CYS A 50 11.793 -3.390 -0.963 1.00 0.00 H new ATOM 759 N LEU A 51 9.578 -1.872 3.418 1.00 0.00 N ATOM 760 CA LEU A 51 9.893 -0.655 4.218 1.00 0.00 C ATOM 761 C LEU A 51 11.261 -0.099 3.827 1.00 0.00 C ATOM 762 O LEU A 51 11.557 1.060 4.056 1.00 0.00 O ATOM 763 CB LEU A 51 9.893 -1.106 5.686 1.00 0.00 C ATOM 764 CG LEU A 51 10.913 -2.230 5.897 1.00 0.00 C ATOM 765 CD1 LEU A 51 12.263 -1.634 6.302 1.00 0.00 C ATOM 766 CD2 LEU A 51 10.416 -3.155 7.006 1.00 0.00 C ATOM 0 H LEU A 51 9.425 -2.719 3.965 1.00 0.00 H new ATOM 0 HA LEU A 51 9.166 0.138 4.045 1.00 0.00 H new ATOM 0 HB2 LEU A 51 10.133 -0.262 6.333 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.898 -1.451 5.968 1.00 0.00 H new ATOM 0 HG LEU A 51 11.031 -2.792 4.970 1.00 0.00 H new ATOM 0 HD11 LEU A 51 12.985 -2.437 6.451 1.00 0.00 H new ATOM 0 HD12 LEU A 51 12.618 -0.968 5.515 1.00 0.00 H new ATOM 0 HD13 LEU A 51 12.149 -1.072 7.229 1.00 0.00 H new ATOM 0 HD21 LEU A 51 11.137 -3.957 7.161 1.00 0.00 H new ATOM 0 HD22 LEU A 51 10.301 -2.587 7.929 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.455 -3.582 6.720 1.00 0.00 H new ATOM 778 N ASN A 52 12.104 -0.919 3.249 1.00 0.00 N ATOM 779 CA ASN A 52 13.460 -0.435 2.860 1.00 0.00 C ATOM 780 C ASN A 52 13.344 0.700 1.837 1.00 0.00 C ATOM 781 O ASN A 52 13.910 1.761 2.019 1.00 0.00 O ATOM 782 CB ASN A 52 14.150 -1.650 2.233 1.00 0.00 C ATOM 783 CG ASN A 52 15.667 -1.496 2.341 1.00 0.00 C ATOM 784 OD1 ASN A 52 16.161 -0.791 3.198 1.00 0.00 O ATOM 785 ND2 ASN A 52 16.432 -2.138 1.502 1.00 0.00 N ATOM 0 H ASN A 52 11.911 -1.897 3.032 1.00 0.00 H new ATOM 0 HA ASN A 52 14.017 -0.042 3.711 1.00 0.00 H new ATOM 0 HB2 ASN A 52 13.831 -2.562 2.738 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.858 -1.746 1.187 1.00 0.00 H new ATOM 0 HD21 ASN A 52 17.446 -2.048 1.565 1.00 0.00 H new ATOM 0 HD22 ASN A 52 16.016 -2.730 0.783 1.00 0.00 H new ATOM 792 N CYS A 53 12.603 0.494 0.773 1.00 0.00 N ATOM 793 CA CYS A 53 12.443 1.582 -0.245 1.00 0.00 C ATOM 794 C CYS A 53 11.198 2.413 0.066 1.00 0.00 C ATOM 795 O CYS A 53 11.133 3.595 -0.223 1.00 0.00 O ATOM 796 CB CYS A 53 12.350 0.888 -1.610 1.00 0.00 C ATOM 797 SG CYS A 53 10.880 -0.169 -1.704 1.00 0.00 S ATOM 0 H CYS A 53 12.106 -0.373 0.567 1.00 0.00 H new ATOM 0 HA CYS A 53 13.283 2.276 -0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 53 12.315 1.637 -2.401 1.00 0.00 H new ATOM 0 HB3 CYS A 53 13.245 0.288 -1.779 1.00 0.00 H new ATOM 0 HG CYS A 53 11.077 -1.250 -1.009 1.00 0.00 H new ATOM 802 N LEU A 54 10.205 1.794 0.650 1.00 0.00 N ATOM 803 CA LEU A 54 8.948 2.528 0.984 1.00 0.00 C ATOM 804 C LEU A 54 9.254 3.657 1.974 1.00 0.00 C ATOM 805 O LEU A 54 8.780 4.769 1.826 1.00 0.00 O ATOM 806 CB LEU A 54 8.042 1.472 1.628 1.00 0.00 C ATOM 807 CG LEU A 54 6.675 2.074 1.950 1.00 0.00 C ATOM 808 CD1 LEU A 54 5.655 0.950 2.093 1.00 0.00 C ATOM 809 CD2 LEU A 54 6.736 2.863 3.266 1.00 0.00 C ATOM 0 H LEU A 54 10.211 0.808 0.911 1.00 0.00 H new ATOM 0 HA LEU A 54 8.482 2.987 0.112 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.924 0.624 0.954 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.504 1.093 2.539 1.00 0.00 H new ATOM 0 HG LEU A 54 6.386 2.747 1.143 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.677 1.373 2.323 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.598 0.390 1.160 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.960 0.282 2.899 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.755 3.286 3.482 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.031 2.196 4.077 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.466 3.667 3.174 1.00 0.00 H new ATOM 821 N THR A 55 10.042 3.376 2.982 1.00 0.00 N ATOM 822 CA THR A 55 10.384 4.429 3.987 1.00 0.00 C ATOM 823 C THR A 55 11.175 5.564 3.319 1.00 0.00 C ATOM 824 O THR A 55 10.924 6.730 3.565 1.00 0.00 O ATOM 825 CB THR A 55 11.236 3.714 5.044 1.00 0.00 C ATOM 826 OG1 THR A 55 10.459 2.707 5.679 1.00 0.00 O ATOM 827 CG2 THR A 55 11.734 4.712 6.100 1.00 0.00 C ATOM 0 H THR A 55 10.463 2.463 3.152 1.00 0.00 H new ATOM 0 HA THR A 55 9.497 4.884 4.428 1.00 0.00 H new ATOM 0 HB THR A 55 12.097 3.263 4.551 1.00 0.00 H new ATOM 0 HG1 THR A 55 10.703 1.829 5.318 1.00 0.00 H new ATOM 0 HG21 THR A 55 12.336 4.187 6.841 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.339 5.480 5.618 1.00 0.00 H new ATOM 0 HG23 THR A 55 10.880 5.179 6.591 1.00 0.00 H new ATOM 835 N LEU A 56 12.133 5.232 2.484 1.00 0.00 N ATOM 836 CA LEU A 56 12.943 6.299 1.814 1.00 0.00 C ATOM 837 C LEU A 56 12.038 7.180 0.954 1.00 0.00 C ATOM 838 O LEU A 56 12.170 8.389 0.947 1.00 0.00 O ATOM 839 CB LEU A 56 13.967 5.563 0.942 1.00 0.00 C ATOM 840 CG LEU A 56 15.014 4.882 1.827 1.00 0.00 C ATOM 841 CD1 LEU A 56 15.851 3.921 0.982 1.00 0.00 C ATOM 842 CD2 LEU A 56 15.934 5.940 2.445 1.00 0.00 C ATOM 0 H LEU A 56 12.387 4.275 2.239 1.00 0.00 H new ATOM 0 HA LEU A 56 13.435 6.950 2.537 1.00 0.00 H new ATOM 0 HB2 LEU A 56 13.463 4.820 0.323 1.00 0.00 H new ATOM 0 HB3 LEU A 56 14.453 6.266 0.265 1.00 0.00 H new ATOM 0 HG LEU A 56 14.509 4.330 2.619 1.00 0.00 H new ATOM 0 HD11 LEU A 56 16.596 3.437 1.613 1.00 0.00 H new ATOM 0 HD12 LEU A 56 15.202 3.165 0.541 1.00 0.00 H new ATOM 0 HD13 LEU A 56 16.352 4.476 0.189 1.00 0.00 H new ATOM 0 HD21 LEU A 56 16.678 5.452 3.074 1.00 0.00 H new ATOM 0 HD22 LEU A 56 16.436 6.493 1.652 1.00 0.00 H new ATOM 0 HD23 LEU A 56 15.343 6.628 3.049 1.00 0.00 H new ATOM 854 N LEU A 57 11.115 6.590 0.239 1.00 0.00 N ATOM 855 CA LEU A 57 10.191 7.407 -0.608 1.00 0.00 C ATOM 856 C LEU A 57 8.872 7.652 0.122 1.00 0.00 C ATOM 857 O LEU A 57 7.878 7.945 -0.505 1.00 0.00 O ATOM 858 CB LEU A 57 9.918 6.573 -1.862 1.00 0.00 C ATOM 859 CG LEU A 57 9.590 7.505 -3.036 1.00 0.00 C ATOM 860 CD1 LEU A 57 10.130 6.901 -4.328 1.00 0.00 C ATOM 861 CD2 LEU A 57 8.073 7.686 -3.167 1.00 0.00 C ATOM 0 H LEU A 57 10.960 5.582 0.204 1.00 0.00 H new ATOM 0 HA LEU A 57 10.633 8.376 -0.842 1.00 0.00 H new ATOM 0 HB2 LEU A 57 10.788 5.962 -2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 57 9.088 5.890 -1.683 1.00 0.00 H new ATOM 0 HG LEU A 57 10.052 8.475 -2.852 1.00 0.00 H new ATOM 0 HD11 LEU A 57 9.898 7.562 -5.163 1.00 0.00 H new ATOM 0 HD12 LEU A 57 11.211 6.781 -4.250 1.00 0.00 H new ATOM 0 HD13 LEU A 57 9.668 5.928 -4.496 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.857 8.350 -4.004 1.00 0.00 H new ATOM 0 HD22 LEU A 57 7.605 6.717 -3.342 1.00 0.00 H new ATOM 0 HD23 LEU A 57 7.678 8.120 -2.249 1.00 0.00 H new ATOM 873 N LEU A 58 8.840 7.506 1.433 1.00 0.00 N ATOM 874 CA LEU A 58 7.554 7.690 2.193 1.00 0.00 C ATOM 875 C LEU A 58 6.542 6.656 1.699 1.00 0.00 C ATOM 876 O LEU A 58 6.465 6.374 0.518 1.00 0.00 O ATOM 877 CB LEU A 58 7.048 9.112 1.899 1.00 0.00 C ATOM 878 CG LEU A 58 7.572 10.068 2.964 1.00 0.00 C ATOM 879 CD1 LEU A 58 7.525 11.498 2.418 1.00 0.00 C ATOM 880 CD2 LEU A 58 6.712 9.956 4.232 1.00 0.00 C ATOM 0 H LEU A 58 9.648 7.268 2.008 1.00 0.00 H new ATOM 0 HA LEU A 58 7.698 7.557 3.265 1.00 0.00 H new ATOM 0 HB2 LEU A 58 7.382 9.432 0.912 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.958 9.126 1.887 1.00 0.00 H new ATOM 0 HG LEU A 58 8.601 9.811 3.217 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.898 12.189 3.174 1.00 0.00 H new ATOM 0 HD12 LEU A 58 8.146 11.567 1.525 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.497 11.758 2.166 1.00 0.00 H new ATOM 0 HD21 LEU A 58 7.091 10.641 4.990 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.679 10.212 3.995 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.755 8.935 4.612 1.00 0.00 H new ATOM 892 N SER A 59 5.749 6.087 2.569 1.00 0.00 N ATOM 893 CA SER A 59 4.745 5.094 2.076 1.00 0.00 C ATOM 894 C SER A 59 3.750 5.862 1.211 1.00 0.00 C ATOM 895 O SER A 59 3.669 5.672 0.012 1.00 0.00 O ATOM 896 CB SER A 59 4.068 4.505 3.319 1.00 0.00 C ATOM 897 OG SER A 59 3.550 3.219 2.998 1.00 0.00 O ATOM 0 H SER A 59 5.749 6.259 3.574 1.00 0.00 H new ATOM 0 HA SER A 59 5.180 4.288 1.485 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.784 4.429 4.137 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.266 5.161 3.657 1.00 0.00 H new ATOM 0 HG SER A 59 3.117 2.834 3.788 1.00 0.00 H new ATOM 903 N VAL A 60 3.052 6.783 1.814 1.00 0.00 N ATOM 904 CA VAL A 60 2.112 7.646 1.051 1.00 0.00 C ATOM 905 C VAL A 60 1.977 8.991 1.758 1.00 0.00 C ATOM 906 O VAL A 60 0.907 9.347 2.218 1.00 0.00 O ATOM 907 CB VAL A 60 0.775 6.911 1.009 1.00 0.00 C ATOM 908 CG1 VAL A 60 0.281 6.638 2.431 1.00 0.00 C ATOM 909 CG2 VAL A 60 -0.261 7.761 0.252 1.00 0.00 C ATOM 0 H VAL A 60 3.094 6.976 2.815 1.00 0.00 H new ATOM 0 HA VAL A 60 2.466 7.838 0.038 1.00 0.00 H new ATOM 0 HB VAL A 60 0.908 5.961 0.492 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.674 6.113 2.390 1.00 0.00 H new ATOM 0 HG12 VAL A 60 1.011 6.023 2.958 1.00 0.00 H new ATOM 0 HG13 VAL A 60 0.153 7.583 2.959 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.214 7.233 0.224 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -0.390 8.716 0.761 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.086 7.937 -0.766 1.00 0.00 H new ATOM 919 N SER A 61 3.044 9.741 1.857 1.00 0.00 N ATOM 920 CA SER A 61 2.953 11.074 2.547 1.00 0.00 C ATOM 921 C SER A 61 1.831 11.892 1.904 1.00 0.00 C ATOM 922 O SER A 61 1.110 12.618 2.563 1.00 0.00 O ATOM 923 CB SER A 61 4.310 11.743 2.331 1.00 0.00 C ATOM 924 OG SER A 61 4.514 11.959 0.941 1.00 0.00 O ATOM 0 H SER A 61 3.966 9.497 1.496 1.00 0.00 H new ATOM 0 HA SER A 61 2.729 10.985 3.610 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.350 12.691 2.867 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.105 11.116 2.733 1.00 0.00 H new ATOM 0 HG SER A 61 5.073 12.753 0.812 1.00 0.00 H new ATOM 930 N ASN A 62 1.661 11.726 0.623 1.00 0.00 N ATOM 931 CA ASN A 62 0.568 12.428 -0.096 1.00 0.00 C ATOM 932 C ASN A 62 -0.244 11.396 -0.878 1.00 0.00 C ATOM 933 O ASN A 62 -1.458 11.351 -0.801 1.00 0.00 O ATOM 934 CB ASN A 62 1.262 13.408 -1.042 1.00 0.00 C ATOM 935 CG ASN A 62 1.888 14.547 -0.232 1.00 0.00 C ATOM 936 OD1 ASN A 62 1.519 14.777 0.904 1.00 0.00 O ATOM 937 ND2 ASN A 62 2.826 15.275 -0.770 1.00 0.00 N ATOM 0 H ASN A 62 2.242 11.125 0.038 1.00 0.00 H new ATOM 0 HA ASN A 62 -0.114 12.953 0.573 1.00 0.00 H new ATOM 0 HB2 ASN A 62 2.031 12.892 -1.617 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.544 13.809 -1.758 1.00 0.00 H new ATOM 0 HD21 ASN A 62 3.249 16.036 -0.238 1.00 0.00 H new ATOM 0 HD22 ASN A 62 3.137 15.084 -1.722 1.00 0.00 H new ATOM 944 N ARG A 63 0.429 10.563 -1.630 1.00 0.00 N ATOM 945 CA ARG A 63 -0.282 9.518 -2.428 1.00 0.00 C ATOM 946 C ARG A 63 0.645 8.340 -2.746 1.00 0.00 C ATOM 947 O ARG A 63 1.836 8.516 -2.926 1.00 0.00 O ATOM 948 CB ARG A 63 -0.677 10.223 -3.725 1.00 0.00 C ATOM 949 CG ARG A 63 -2.073 10.838 -3.582 1.00 0.00 C ATOM 950 CD ARG A 63 -1.964 12.361 -3.531 1.00 0.00 C ATOM 951 NE ARG A 63 -3.375 12.834 -3.411 1.00 0.00 N ATOM 952 CZ ARG A 63 -4.168 12.902 -4.457 1.00 0.00 C ATOM 953 NH1 ARG A 63 -3.797 12.451 -5.629 1.00 0.00 N ATOM 954 NH2 ARG A 63 -5.355 13.424 -4.321 1.00 0.00 N ATOM 0 H ARG A 63 1.444 10.561 -1.726 1.00 0.00 H new ATOM 0 HA ARG A 63 -1.136 9.111 -1.886 1.00 0.00 H new ATOM 0 HB2 ARG A 63 0.049 11.000 -3.962 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -0.666 9.513 -4.552 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -2.701 10.537 -4.421 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -2.553 10.468 -2.676 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -1.363 12.688 -2.683 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -1.489 12.755 -4.429 1.00 0.00 H new ATOM 0 HE ARG A 63 -3.732 13.111 -2.496 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -2.873 12.035 -5.746 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -4.432 12.516 -6.425 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -5.657 13.773 -3.412 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -5.981 13.483 -5.124 1.00 0.00 H new ATOM 968 N CYS A 64 0.102 7.150 -2.869 1.00 0.00 N ATOM 969 CA CYS A 64 0.952 5.980 -3.237 1.00 0.00 C ATOM 970 C CYS A 64 1.033 5.938 -4.773 1.00 0.00 C ATOM 971 O CYS A 64 0.020 5.791 -5.426 1.00 0.00 O ATOM 972 CB CYS A 64 0.239 4.745 -2.678 1.00 0.00 C ATOM 973 SG CYS A 64 1.426 3.383 -2.539 1.00 0.00 S ATOM 0 H CYS A 64 -0.887 6.943 -2.731 1.00 0.00 H new ATOM 0 HA CYS A 64 1.965 6.031 -2.838 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.191 4.969 -1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.585 4.459 -3.331 1.00 0.00 H new ATOM 0 HG CYS A 64 0.900 2.419 -1.844 1.00 0.00 H new ATOM 978 N PRO A 65 2.221 6.121 -5.312 1.00 0.00 N ATOM 979 CA PRO A 65 2.374 6.158 -6.793 1.00 0.00 C ATOM 980 C PRO A 65 2.091 4.795 -7.440 1.00 0.00 C ATOM 981 O PRO A 65 1.593 4.730 -8.548 1.00 0.00 O ATOM 982 CB PRO A 65 3.834 6.560 -6.993 1.00 0.00 C ATOM 983 CG PRO A 65 4.523 6.144 -5.735 1.00 0.00 C ATOM 984 CD PRO A 65 3.517 6.295 -4.626 1.00 0.00 C ATOM 0 HA PRO A 65 1.668 6.844 -7.260 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.265 6.063 -7.862 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.929 7.633 -7.159 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.870 5.113 -5.806 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.400 6.764 -5.550 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.663 5.547 -3.847 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.590 7.272 -4.148 1.00 0.00 H new ATOM 992 N ILE A 66 2.409 3.714 -6.776 1.00 0.00 N ATOM 993 CA ILE A 66 2.153 2.369 -7.387 1.00 0.00 C ATOM 994 C ILE A 66 0.658 2.045 -7.416 1.00 0.00 C ATOM 995 O ILE A 66 0.143 1.580 -8.415 1.00 0.00 O ATOM 996 CB ILE A 66 2.927 1.363 -6.538 1.00 0.00 C ATOM 997 CG1 ILE A 66 4.414 1.763 -6.471 1.00 0.00 C ATOM 998 CG2 ILE A 66 2.797 -0.030 -7.159 1.00 0.00 C ATOM 999 CD1 ILE A 66 5.018 1.812 -7.881 1.00 0.00 C ATOM 0 H ILE A 66 2.830 3.700 -5.847 1.00 0.00 H new ATOM 0 HA ILE A 66 2.482 2.340 -8.426 1.00 0.00 H new ATOM 0 HB ILE A 66 2.517 1.354 -5.528 1.00 0.00 H new ATOM 0 HG12 ILE A 66 4.514 2.737 -5.991 1.00 0.00 H new ATOM 0 HG13 ILE A 66 4.962 1.048 -5.858 1.00 0.00 H new ATOM 0 HG21 ILE A 66 3.349 -0.751 -6.555 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.746 -0.316 -7.195 1.00 0.00 H new ATOM 0 HG23 ILE A 66 3.204 -0.017 -8.170 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.068 2.096 -7.817 1.00 0.00 H new ATOM 0 HD12 ILE A 66 4.935 0.830 -8.347 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.480 2.545 -8.482 1.00 0.00 H new ATOM 1011 N CYS A 67 -0.051 2.299 -6.347 1.00 0.00 N ATOM 1012 CA CYS A 67 -1.515 2.012 -6.357 1.00 0.00 C ATOM 1013 C CYS A 67 -2.214 2.947 -7.355 1.00 0.00 C ATOM 1014 O CYS A 67 -3.343 2.719 -7.743 1.00 0.00 O ATOM 1015 CB CYS A 67 -2.004 2.261 -4.927 1.00 0.00 C ATOM 1016 SG CYS A 67 -1.289 1.020 -3.815 1.00 0.00 S ATOM 0 H CYS A 67 0.315 2.688 -5.478 1.00 0.00 H new ATOM 0 HA CYS A 67 -1.734 0.990 -6.665 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -1.718 3.262 -4.603 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.092 2.213 -4.890 1.00 0.00 H new ATOM 0 HG CYS A 67 -0.011 0.927 -4.033 1.00 0.00 H new ATOM 1021 N LYS A 68 -1.549 4.005 -7.777 1.00 0.00 N ATOM 1022 CA LYS A 68 -2.163 4.963 -8.749 1.00 0.00 C ATOM 1023 C LYS A 68 -3.520 5.447 -8.240 1.00 0.00 C ATOM 1024 O LYS A 68 -4.379 5.837 -9.010 1.00 0.00 O ATOM 1025 CB LYS A 68 -2.331 4.171 -10.050 1.00 0.00 C ATOM 1026 CG LYS A 68 -0.958 3.738 -10.568 1.00 0.00 C ATOM 1027 CD LYS A 68 -0.152 4.966 -10.993 1.00 0.00 C ATOM 1028 CE LYS A 68 1.213 4.520 -11.519 1.00 0.00 C ATOM 1029 NZ LYS A 68 1.888 5.780 -11.936 1.00 0.00 N ATOM 0 H LYS A 68 -0.601 4.243 -7.484 1.00 0.00 H new ATOM 0 HA LYS A 68 -1.544 5.849 -8.890 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -2.958 3.296 -9.877 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -2.837 4.783 -10.797 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -0.422 3.191 -9.792 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -1.076 3.059 -11.413 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -0.689 5.518 -11.765 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -0.025 5.642 -10.147 1.00 0.00 H new ATOM 0 HE2 LYS A 68 1.784 4.001 -10.749 1.00 0.00 H new ATOM 0 HE3 LYS A 68 1.108 3.831 -12.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 2.833 5.560 -12.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 1.324 6.248 -12.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 1.979 6.413 -11.116 1.00 0.00 H new ATOM 1043 N MET A 69 -3.719 5.422 -6.947 1.00 0.00 N ATOM 1044 CA MET A 69 -5.025 5.879 -6.391 1.00 0.00 C ATOM 1045 C MET A 69 -4.815 6.858 -5.229 1.00 0.00 C ATOM 1046 O MET A 69 -3.770 6.864 -4.610 1.00 0.00 O ATOM 1047 CB MET A 69 -5.731 4.611 -5.918 1.00 0.00 C ATOM 1048 CG MET A 69 -6.574 4.053 -7.066 1.00 0.00 C ATOM 1049 SD MET A 69 -7.139 2.385 -6.654 1.00 0.00 S ATOM 1050 CE MET A 69 -8.870 2.614 -7.128 1.00 0.00 C ATOM 0 H MET A 69 -3.037 5.107 -6.257 1.00 0.00 H new ATOM 0 HA MET A 69 -5.615 6.414 -7.136 1.00 0.00 H new ATOM 0 HB2 MET A 69 -4.999 3.871 -5.594 1.00 0.00 H new ATOM 0 HB3 MET A 69 -6.364 4.831 -5.058 1.00 0.00 H new ATOM 0 HG2 MET A 69 -7.430 4.702 -7.250 1.00 0.00 H new ATOM 0 HG3 MET A 69 -5.987 4.032 -7.984 1.00 0.00 H new ATOM 0 HE1 MET A 69 -9.420 1.689 -6.954 1.00 0.00 H new ATOM 0 HE2 MET A 69 -9.308 3.414 -6.531 1.00 0.00 H new ATOM 0 HE3 MET A 69 -8.926 2.877 -8.184 1.00 0.00 H new ATOM 1060 N PRO A 70 -5.821 7.669 -4.980 1.00 0.00 N ATOM 1061 CA PRO A 70 -5.735 8.675 -3.893 1.00 0.00 C ATOM 1062 C PRO A 70 -5.933 8.024 -2.521 1.00 0.00 C ATOM 1063 O PRO A 70 -6.702 7.092 -2.370 1.00 0.00 O ATOM 1064 CB PRO A 70 -6.876 9.636 -4.208 1.00 0.00 C ATOM 1065 CG PRO A 70 -7.870 8.836 -4.991 1.00 0.00 C ATOM 1066 CD PRO A 70 -7.122 7.720 -5.673 1.00 0.00 C ATOM 0 HA PRO A 70 -4.763 9.166 -3.848 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -7.321 10.029 -3.294 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -6.521 10.491 -4.783 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -8.641 8.434 -4.334 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -8.373 9.464 -5.726 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -7.655 6.773 -5.586 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -6.997 7.919 -6.737 1.00 0.00 H new ATOM 1074 N LEU A 71 -5.256 8.524 -1.520 1.00 0.00 N ATOM 1075 CA LEU A 71 -5.406 7.959 -0.147 1.00 0.00 C ATOM 1076 C LEU A 71 -5.748 9.085 0.836 1.00 0.00 C ATOM 1077 O LEU A 71 -4.864 9.730 1.360 1.00 0.00 O ATOM 1078 CB LEU A 71 -4.050 7.345 0.190 1.00 0.00 C ATOM 1079 CG LEU A 71 -4.042 5.882 -0.243 1.00 0.00 C ATOM 1080 CD1 LEU A 71 -4.039 5.801 -1.772 1.00 0.00 C ATOM 1081 CD2 LEU A 71 -2.794 5.195 0.315 1.00 0.00 C ATOM 0 H LEU A 71 -4.602 9.303 -1.596 1.00 0.00 H new ATOM 0 HA LEU A 71 -6.204 7.219 -0.086 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.254 7.891 -0.316 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.858 7.421 1.260 1.00 0.00 H new ATOM 0 HG LEU A 71 -4.931 5.382 0.140 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -4.033 4.756 -2.081 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -4.931 6.290 -2.164 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.151 6.299 -2.161 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.786 4.149 0.007 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -1.903 5.693 -0.067 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -2.803 5.253 1.403 1.00 0.00 H new