USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=14 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 -128:sc= 0.572 USER MOD Set 1.2: A 47 HIS : no HE2:sc= -11.3! C(o=-11!,f=-11!) USER MOD Set 1.3: A 64 CYS SG : rot 163:sc= 0.244 USER MOD Set 1.4: A 67 CYS SG : rot -178:sc= -0.812 USER MOD Set 2.1: A 31 CYS SG : rot -135:sc= 0.48 USER MOD Set 2.2: A 34 CYS SG : rot 93:sc= 2.1 USER MOD Set 2.3: A 50 CYS SG : rot -121:sc= -0.348 USER MOD Set 2.4: A 53 CYS SG : rot -69:sc= -0.726 USER MOD Single : A 29 GLN : amide:sc= -4.27 K(o=-4.3,f=-4.9!) 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= 0.0462 X(o=0.046,f=0.16!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -0.826 K(o=-0.83,f=-4.8!) USER MOD Single : A 46 ASN : amide:sc= -0.0399 X(o=-0.04,f=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.7 K(o=-0.7,f=-1.4) USER MOD Single : A 55 THR OG1 : rot 99:sc= 1.21 USER MOD Single : A 59 SER OG : rot 180:sc= -0.0951 USER MOD Single : A 61 SER OG : rot 180:sc= -0.0863 USER MOD Single : A 62 ASN : amide:sc= -0.0545 K(o=-0.055,f=-1.1) USER MOD Single : A 68 LYS NZ :NH3+ -155:sc= -0.0606 (180deg=-0.927) USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 412 N GLN A 29 4.632 -12.106 -2.872 1.00 0.00 N ATOM 413 CA GLN A 29 5.064 -10.847 -2.206 1.00 0.00 C ATOM 414 C GLN A 29 6.528 -10.550 -2.526 1.00 0.00 C ATOM 415 O GLN A 29 7.425 -10.915 -1.788 1.00 0.00 O ATOM 416 CB GLN A 29 4.871 -11.092 -0.705 1.00 0.00 C ATOM 417 CG GLN A 29 3.715 -10.229 -0.190 1.00 0.00 C ATOM 418 CD GLN A 29 2.402 -11.004 -0.322 1.00 0.00 C ATOM 419 OE1 GLN A 29 2.397 -12.219 -0.316 1.00 0.00 O ATOM 420 NE2 GLN A 29 1.279 -10.349 -0.439 1.00 0.00 N ATOM 0 HA GLN A 29 4.489 -9.986 -2.548 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.661 -12.146 -0.522 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.787 -10.851 -0.166 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.886 -9.957 0.852 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.660 -9.300 -0.757 1.00 0.00 H new ATOM 0 HE21 GLN A 29 1.282 -9.329 -0.444 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.399 -10.857 -0.525 1.00 0.00 H new ATOM 429 N PHE A 30 6.766 -9.875 -3.615 1.00 0.00 N ATOM 430 CA PHE A 30 8.160 -9.516 -3.999 1.00 0.00 C ATOM 431 C PHE A 30 8.205 -8.046 -4.411 1.00 0.00 C ATOM 432 O PHE A 30 7.393 -7.601 -5.201 1.00 0.00 O ATOM 433 CB PHE A 30 8.487 -10.417 -5.188 1.00 0.00 C ATOM 434 CG PHE A 30 8.586 -11.846 -4.720 1.00 0.00 C ATOM 435 CD1 PHE A 30 9.792 -12.328 -4.199 1.00 0.00 C ATOM 436 CD2 PHE A 30 7.472 -12.689 -4.802 1.00 0.00 C ATOM 437 CE1 PHE A 30 9.885 -13.654 -3.762 1.00 0.00 C ATOM 438 CE2 PHE A 30 7.564 -14.015 -4.364 1.00 0.00 C ATOM 439 CZ PHE A 30 8.771 -14.497 -3.844 1.00 0.00 C ATOM 0 H PHE A 30 6.047 -9.553 -4.263 1.00 0.00 H new ATOM 0 HA PHE A 30 8.872 -9.651 -3.185 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.714 -10.325 -5.951 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.426 -10.107 -5.646 1.00 0.00 H new ATOM 0 HD1 PHE A 30 10.651 -11.677 -4.134 1.00 0.00 H new ATOM 0 HD2 PHE A 30 6.541 -12.316 -5.203 1.00 0.00 H new ATOM 0 HE1 PHE A 30 10.816 -14.027 -3.362 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.704 -14.666 -4.427 1.00 0.00 H new ATOM 0 HZ PHE A 30 8.843 -15.520 -3.506 1.00 0.00 H new ATOM 449 N CYS A 31 9.139 -7.287 -3.894 1.00 0.00 N ATOM 450 CA CYS A 31 9.210 -5.847 -4.280 1.00 0.00 C ATOM 451 C CYS A 31 9.793 -5.722 -5.683 1.00 0.00 C ATOM 452 O CYS A 31 10.894 -6.159 -5.948 1.00 0.00 O ATOM 453 CB CYS A 31 10.128 -5.175 -3.256 1.00 0.00 C ATOM 454 SG CYS A 31 9.898 -3.377 -3.335 1.00 0.00 S ATOM 0 H CYS A 31 9.847 -7.599 -3.229 1.00 0.00 H new ATOM 0 HA CYS A 31 8.225 -5.379 -4.288 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.902 -5.539 -2.254 1.00 0.00 H new ATOM 0 HB3 CYS A 31 11.168 -5.430 -3.460 1.00 0.00 H new ATOM 0 HG CYS A 31 11.058 -2.791 -3.332 1.00 0.00 H new ATOM 459 N LYS A 32 9.061 -5.131 -6.582 1.00 0.00 N ATOM 460 CA LYS A 32 9.570 -4.967 -7.972 1.00 0.00 C ATOM 461 C LYS A 32 10.094 -3.540 -8.187 1.00 0.00 C ATOM 462 O LYS A 32 10.686 -3.246 -9.209 1.00 0.00 O ATOM 463 CB LYS A 32 8.361 -5.231 -8.870 1.00 0.00 C ATOM 464 CG LYS A 32 8.836 -5.788 -10.213 1.00 0.00 C ATOM 465 CD LYS A 32 7.624 -6.192 -11.054 1.00 0.00 C ATOM 466 CE LYS A 32 8.098 -6.752 -12.397 1.00 0.00 C ATOM 467 NZ LYS A 32 6.850 -7.145 -13.110 1.00 0.00 N ATOM 0 H LYS A 32 8.129 -4.753 -6.415 1.00 0.00 H new ATOM 0 HA LYS A 32 10.397 -5.643 -8.187 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.685 -5.938 -8.389 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.801 -4.309 -9.024 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.426 -5.039 -10.742 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.485 -6.649 -10.053 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.033 -6.940 -10.524 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.977 -5.330 -11.215 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.657 -6.006 -12.961 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.759 -7.607 -12.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.092 -7.539 -14.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.342 -7.861 -12.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.243 -6.309 -13.234 1.00 0.00 H new ATOM 481 N SER A 33 9.864 -2.644 -7.249 1.00 0.00 N ATOM 482 CA SER A 33 10.336 -1.237 -7.435 1.00 0.00 C ATOM 483 C SER A 33 11.850 -1.107 -7.222 1.00 0.00 C ATOM 484 O SER A 33 12.575 -0.779 -8.143 1.00 0.00 O ATOM 485 CB SER A 33 9.585 -0.432 -6.373 1.00 0.00 C ATOM 486 OG SER A 33 9.505 0.928 -6.779 1.00 0.00 O ATOM 0 H SER A 33 9.375 -2.828 -6.373 1.00 0.00 H new ATOM 0 HA SER A 33 10.145 -0.888 -8.450 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.584 -0.840 -6.232 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.098 -0.507 -5.414 1.00 0.00 H new ATOM 0 HG SER A 33 9.022 1.444 -6.100 1.00 0.00 H new ATOM 492 N CYS A 34 12.341 -1.358 -6.026 1.00 0.00 N ATOM 493 CA CYS A 34 13.815 -1.236 -5.796 1.00 0.00 C ATOM 494 C CYS A 34 14.566 -2.487 -6.276 1.00 0.00 C ATOM 495 O CYS A 34 15.601 -2.384 -6.901 1.00 0.00 O ATOM 496 CB CYS A 34 14.019 -0.975 -4.292 1.00 0.00 C ATOM 497 SG CYS A 34 13.467 -2.379 -3.298 1.00 0.00 S ATOM 0 H CYS A 34 11.792 -1.638 -5.213 1.00 0.00 H new ATOM 0 HA CYS A 34 14.228 -0.411 -6.376 1.00 0.00 H new ATOM 0 HB2 CYS A 34 15.073 -0.780 -4.095 1.00 0.00 H new ATOM 0 HB3 CYS A 34 13.469 -0.081 -3.999 1.00 0.00 H new ATOM 0 HG CYS A 34 14.471 -3.173 -3.074 1.00 0.00 H new ATOM 502 N TRP A 35 14.061 -3.669 -5.984 1.00 0.00 N ATOM 503 CA TRP A 35 14.752 -4.940 -6.411 1.00 0.00 C ATOM 504 C TRP A 35 14.030 -6.146 -5.802 1.00 0.00 C ATOM 505 O TRP A 35 13.115 -5.993 -5.018 1.00 0.00 O ATOM 506 CB TRP A 35 16.197 -4.882 -5.869 1.00 0.00 C ATOM 507 CG TRP A 35 16.201 -4.458 -4.430 1.00 0.00 C ATOM 508 CD1 TRP A 35 15.660 -5.165 -3.412 1.00 0.00 C ATOM 509 CD2 TRP A 35 16.757 -3.248 -3.839 1.00 0.00 C ATOM 510 NE1 TRP A 35 15.852 -4.468 -2.233 1.00 0.00 N ATOM 511 CE2 TRP A 35 16.523 -3.280 -2.445 1.00 0.00 C ATOM 512 CE3 TRP A 35 17.435 -2.136 -4.372 1.00 0.00 C ATOM 513 CZ2 TRP A 35 16.950 -2.248 -1.608 1.00 0.00 C ATOM 514 CZ3 TRP A 35 17.865 -1.095 -3.532 1.00 0.00 C ATOM 515 CH2 TRP A 35 17.622 -1.151 -2.152 1.00 0.00 C ATOM 0 H TRP A 35 13.194 -3.810 -5.465 1.00 0.00 H new ATOM 0 HA TRP A 35 14.745 -5.038 -7.497 1.00 0.00 H new ATOM 0 HB2 TRP A 35 16.668 -5.860 -5.968 1.00 0.00 H new ATOM 0 HB3 TRP A 35 16.786 -4.183 -6.462 1.00 0.00 H new ATOM 0 HD1 TRP A 35 15.160 -6.118 -3.505 1.00 0.00 H new ATOM 0 HE1 TRP A 35 15.537 -4.792 -1.319 1.00 0.00 H new ATOM 0 HE3 TRP A 35 17.626 -2.082 -5.434 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 16.762 -2.297 -0.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 18.386 -0.247 -3.952 1.00 0.00 H new ATOM 0 HH2 TRP A 35 17.954 -0.348 -1.511 1.00 0.00 H new ATOM 526 N PHE A 36 14.445 -7.341 -6.142 1.00 0.00 N ATOM 527 CA PHE A 36 13.784 -8.560 -5.578 1.00 0.00 C ATOM 528 C PHE A 36 14.401 -8.930 -4.223 1.00 0.00 C ATOM 529 O PHE A 36 15.556 -9.304 -4.141 1.00 0.00 O ATOM 530 CB PHE A 36 14.067 -9.664 -6.601 1.00 0.00 C ATOM 531 CG PHE A 36 13.224 -9.453 -7.837 1.00 0.00 C ATOM 532 CD1 PHE A 36 11.873 -9.816 -7.835 1.00 0.00 C ATOM 533 CD2 PHE A 36 13.799 -8.907 -8.991 1.00 0.00 C ATOM 534 CE1 PHE A 36 11.095 -9.628 -8.984 1.00 0.00 C ATOM 535 CE2 PHE A 36 13.023 -8.721 -10.141 1.00 0.00 C ATOM 536 CZ PHE A 36 11.670 -9.082 -10.138 1.00 0.00 C ATOM 0 H PHE A 36 15.214 -7.526 -6.786 1.00 0.00 H new ATOM 0 HA PHE A 36 12.718 -8.407 -5.411 1.00 0.00 H new ATOM 0 HB2 PHE A 36 15.124 -9.662 -6.867 1.00 0.00 H new ATOM 0 HB3 PHE A 36 13.850 -10.639 -6.165 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.430 -10.241 -6.947 1.00 0.00 H new ATOM 0 HD2 PHE A 36 14.843 -8.629 -8.994 1.00 0.00 H new ATOM 0 HE1 PHE A 36 10.051 -9.904 -8.980 1.00 0.00 H new ATOM 0 HE2 PHE A 36 13.468 -8.299 -11.030 1.00 0.00 H new ATOM 0 HZ PHE A 36 11.071 -8.939 -11.025 1.00 0.00 H new ATOM 546 N GLU A 37 13.635 -8.832 -3.158 1.00 0.00 N ATOM 547 CA GLU A 37 14.171 -9.181 -1.807 1.00 0.00 C ATOM 548 C GLU A 37 13.019 -9.390 -0.813 1.00 0.00 C ATOM 549 O GLU A 37 12.030 -8.683 -0.841 1.00 0.00 O ATOM 550 CB GLU A 37 15.012 -7.973 -1.391 1.00 0.00 C ATOM 551 CG GLU A 37 15.998 -8.387 -0.293 1.00 0.00 C ATOM 552 CD GLU A 37 17.087 -9.293 -0.881 1.00 0.00 C ATOM 553 OE1 GLU A 37 17.311 -9.227 -2.080 1.00 0.00 O ATOM 554 OE2 GLU A 37 17.685 -10.033 -0.118 1.00 0.00 O ATOM 0 H GLU A 37 12.662 -8.525 -3.170 1.00 0.00 H new ATOM 0 HA GLU A 37 14.752 -10.103 -1.823 1.00 0.00 H new ATOM 0 HB2 GLU A 37 15.554 -7.581 -2.252 1.00 0.00 H new ATOM 0 HB3 GLU A 37 14.365 -7.173 -1.030 1.00 0.00 H new ATOM 0 HG2 GLU A 37 16.451 -7.502 0.153 1.00 0.00 H new ATOM 0 HG3 GLU A 37 15.469 -8.910 0.504 1.00 0.00 H new ATOM 561 N ASN A 38 13.149 -10.350 0.068 1.00 0.00 N ATOM 562 CA ASN A 38 12.074 -10.606 1.079 1.00 0.00 C ATOM 563 C ASN A 38 12.584 -10.284 2.491 1.00 0.00 C ATOM 564 O ASN A 38 12.078 -10.791 3.474 1.00 0.00 O ATOM 565 CB ASN A 38 11.755 -12.096 0.951 1.00 0.00 C ATOM 566 CG ASN A 38 11.137 -12.371 -0.422 1.00 0.00 C ATOM 567 OD1 ASN A 38 11.550 -13.280 -1.115 1.00 0.00 O ATOM 568 ND2 ASN A 38 10.157 -11.621 -0.845 1.00 0.00 N ATOM 0 H ASN A 38 13.956 -10.971 0.132 1.00 0.00 H new ATOM 0 HA ASN A 38 11.194 -9.985 0.911 1.00 0.00 H new ATOM 0 HB2 ASN A 38 12.663 -12.685 1.077 1.00 0.00 H new ATOM 0 HB3 ASN A 38 11.066 -12.400 1.739 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.737 -11.797 -1.758 1.00 0.00 H new ATOM 0 HD22 ASN A 38 9.811 -10.858 -0.263 1.00 0.00 H new ATOM 575 N LYS A 39 13.591 -9.453 2.592 1.00 0.00 N ATOM 576 CA LYS A 39 14.158 -9.098 3.933 1.00 0.00 C ATOM 577 C LYS A 39 13.124 -8.365 4.796 1.00 0.00 C ATOM 578 O LYS A 39 12.967 -8.659 5.967 1.00 0.00 O ATOM 579 CB LYS A 39 15.346 -8.184 3.628 1.00 0.00 C ATOM 580 CG LYS A 39 16.073 -7.837 4.926 1.00 0.00 C ATOM 581 CD LYS A 39 17.293 -6.973 4.608 1.00 0.00 C ATOM 582 CE LYS A 39 18.032 -6.638 5.905 1.00 0.00 C ATOM 583 NZ LYS A 39 19.205 -5.824 5.482 1.00 0.00 N ATOM 0 H LYS A 39 14.048 -9.002 1.800 1.00 0.00 H new ATOM 0 HA LYS A 39 14.450 -9.985 4.495 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.030 -8.678 2.937 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.001 -7.273 3.138 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.402 -7.305 5.600 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.382 -8.748 5.438 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.958 -7.501 3.924 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.982 -6.056 4.107 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.393 -6.082 6.591 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.347 -7.543 6.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.761 -5.556 6.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 19.799 -6.381 4.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.875 -4.966 4.996 1.00 0.00 H new ATOM 597 N GLY A 40 12.430 -7.407 4.234 1.00 0.00 N ATOM 598 CA GLY A 40 11.415 -6.646 5.028 1.00 0.00 C ATOM 599 C GLY A 40 10.350 -6.084 4.088 1.00 0.00 C ATOM 600 O GLY A 40 10.104 -4.893 4.053 1.00 0.00 O ATOM 0 H GLY A 40 12.522 -7.119 3.260 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.953 -7.299 5.769 1.00 0.00 H new ATOM 0 HA3 GLY A 40 11.898 -5.835 5.574 1.00 0.00 H new ATOM 604 N LEU A 41 9.727 -6.935 3.319 1.00 0.00 N ATOM 605 CA LEU A 41 8.681 -6.468 2.362 1.00 0.00 C ATOM 606 C LEU A 41 7.383 -6.115 3.098 1.00 0.00 C ATOM 607 O LEU A 41 7.010 -6.743 4.070 1.00 0.00 O ATOM 608 CB LEU A 41 8.458 -7.647 1.413 1.00 0.00 C ATOM 609 CG LEU A 41 7.399 -7.283 0.371 1.00 0.00 C ATOM 610 CD1 LEU A 41 7.954 -6.216 -0.573 1.00 0.00 C ATOM 611 CD2 LEU A 41 7.034 -8.531 -0.425 1.00 0.00 C ATOM 0 H LEU A 41 9.898 -7.940 3.312 1.00 0.00 H new ATOM 0 HA LEU A 41 8.989 -5.566 1.833 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.393 -7.909 0.918 1.00 0.00 H new ATOM 0 HB3 LEU A 41 8.140 -8.524 1.977 1.00 0.00 H new ATOM 0 HG LEU A 41 6.512 -6.893 0.869 1.00 0.00 H new ATOM 0 HD11 LEU A 41 7.198 -5.958 -1.315 1.00 0.00 H new ATOM 0 HD12 LEU A 41 8.220 -5.327 -0.001 1.00 0.00 H new ATOM 0 HD13 LEU A 41 8.840 -6.602 -1.077 1.00 0.00 H new ATOM 0 HD21 LEU A 41 6.279 -8.279 -1.170 1.00 0.00 H new ATOM 0 HD22 LEU A 41 7.923 -8.917 -0.925 1.00 0.00 H new ATOM 0 HD23 LEU A 41 6.639 -9.290 0.250 1.00 0.00 H new ATOM 623 N VAL A 42 6.692 -5.121 2.612 1.00 0.00 N ATOM 624 CA VAL A 42 5.401 -4.705 3.231 1.00 0.00 C ATOM 625 C VAL A 42 4.318 -4.776 2.153 1.00 0.00 C ATOM 626 O VAL A 42 4.522 -4.343 1.037 1.00 0.00 O ATOM 627 CB VAL A 42 5.624 -3.265 3.705 1.00 0.00 C ATOM 628 CG1 VAL A 42 4.348 -2.733 4.352 1.00 0.00 C ATOM 629 CG2 VAL A 42 6.761 -3.238 4.730 1.00 0.00 C ATOM 0 H VAL A 42 6.971 -4.571 1.800 1.00 0.00 H new ATOM 0 HA VAL A 42 5.089 -5.336 4.063 1.00 0.00 H new ATOM 0 HB VAL A 42 5.884 -2.640 2.851 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.510 -1.709 4.688 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.536 -2.752 3.625 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.085 -3.358 5.206 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.921 -2.214 5.069 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.498 -3.865 5.582 1.00 0.00 H new ATOM 0 HG23 VAL A 42 7.674 -3.615 4.270 1.00 0.00 H new ATOM 639 N GLU A 43 3.191 -5.356 2.457 1.00 0.00 N ATOM 640 CA GLU A 43 2.131 -5.492 1.416 1.00 0.00 C ATOM 641 C GLU A 43 1.192 -4.288 1.374 1.00 0.00 C ATOM 642 O GLU A 43 0.361 -4.100 2.243 1.00 0.00 O ATOM 643 CB GLU A 43 1.351 -6.745 1.816 1.00 0.00 C ATOM 644 CG GLU A 43 2.238 -7.983 1.644 1.00 0.00 C ATOM 645 CD GLU A 43 1.518 -9.233 2.172 1.00 0.00 C ATOM 646 OE1 GLU A 43 0.331 -9.148 2.455 1.00 0.00 O ATOM 647 OE2 GLU A 43 2.170 -10.255 2.296 1.00 0.00 O ATOM 0 H GLU A 43 2.958 -5.739 3.373 1.00 0.00 H new ATOM 0 HA GLU A 43 2.573 -5.556 0.422 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.020 -6.664 2.851 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.456 -6.839 1.202 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.488 -8.116 0.591 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.177 -7.843 2.179 1.00 0.00 H new ATOM 654 N CYS A 44 1.266 -3.519 0.314 1.00 0.00 N ATOM 655 CA CYS A 44 0.316 -2.377 0.138 1.00 0.00 C ATOM 656 C CYS A 44 -1.049 -3.023 -0.122 1.00 0.00 C ATOM 657 O CYS A 44 -1.117 -4.234 -0.257 1.00 0.00 O ATOM 658 CB CYS A 44 0.815 -1.625 -1.104 1.00 0.00 C ATOM 659 SG CYS A 44 0.649 0.167 -0.898 1.00 0.00 S ATOM 0 H CYS A 44 1.945 -3.634 -0.438 1.00 0.00 H new ATOM 0 HA CYS A 44 0.248 -1.694 0.984 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.859 -1.877 -1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.249 -1.947 -1.978 1.00 0.00 H new ATOM 0 HG CYS A 44 0.019 0.665 -1.920 1.00 0.00 H new ATOM 664 N ASN A 45 -2.134 -2.288 -0.179 1.00 0.00 N ATOM 665 CA ASN A 45 -3.453 -2.971 -0.419 1.00 0.00 C ATOM 666 C ASN A 45 -3.382 -3.830 -1.700 1.00 0.00 C ATOM 667 O ASN A 45 -3.348 -5.045 -1.632 1.00 0.00 O ATOM 668 CB ASN A 45 -4.473 -1.837 -0.579 1.00 0.00 C ATOM 669 CG ASN A 45 -5.874 -2.423 -0.794 1.00 0.00 C ATOM 670 OD1 ASN A 45 -6.026 -3.598 -1.070 1.00 0.00 O ATOM 671 ND2 ASN A 45 -6.916 -1.645 -0.679 1.00 0.00 N ATOM 0 H ASN A 45 -2.170 -1.274 -0.074 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.724 -3.642 0.396 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.467 -1.202 0.307 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -4.199 -1.206 -1.425 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.853 -2.023 -0.820 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.793 -0.659 -0.448 1.00 0.00 H new ATOM 678 N ASN A 46 -3.324 -3.211 -2.851 1.00 0.00 N ATOM 679 CA ASN A 46 -3.216 -3.985 -4.129 1.00 0.00 C ATOM 680 C ASN A 46 -1.808 -3.840 -4.734 1.00 0.00 C ATOM 681 O ASN A 46 -1.648 -3.846 -5.941 1.00 0.00 O ATOM 682 CB ASN A 46 -4.282 -3.385 -5.042 1.00 0.00 C ATOM 683 CG ASN A 46 -5.665 -3.739 -4.490 1.00 0.00 C ATOM 684 OD1 ASN A 46 -6.470 -2.867 -4.230 1.00 0.00 O ATOM 685 ND2 ASN A 46 -5.975 -4.993 -4.296 1.00 0.00 N ATOM 0 H ASN A 46 -3.347 -2.197 -2.963 1.00 0.00 H new ATOM 0 HA ASN A 46 -3.370 -5.054 -3.982 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.164 -2.303 -5.098 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -4.171 -3.771 -6.055 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -6.893 -5.240 -3.926 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -5.299 -5.725 -4.514 1.00 0.00 H new ATOM 692 N HIS A 47 -0.799 -3.657 -3.916 1.00 0.00 N ATOM 693 CA HIS A 47 0.586 -3.453 -4.454 1.00 0.00 C ATOM 694 C HIS A 47 1.636 -3.892 -3.402 1.00 0.00 C ATOM 695 O HIS A 47 1.339 -3.980 -2.230 1.00 0.00 O ATOM 696 CB HIS A 47 0.586 -1.926 -4.751 1.00 0.00 C ATOM 697 CG HIS A 47 1.947 -1.292 -4.617 1.00 0.00 C ATOM 698 ND1 HIS A 47 2.144 -0.094 -3.927 1.00 0.00 N ATOM 699 CD2 HIS A 47 3.187 -1.672 -5.061 1.00 0.00 C ATOM 700 CE1 HIS A 47 3.455 0.186 -3.973 1.00 0.00 C ATOM 701 NE2 HIS A 47 4.130 -0.745 -4.648 1.00 0.00 N ATOM 0 H HIS A 47 -0.874 -3.640 -2.899 1.00 0.00 H new ATOM 0 HA HIS A 47 0.842 -4.039 -5.336 1.00 0.00 H new ATOM 0 HB2 HIS A 47 0.213 -1.760 -5.762 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -0.106 -1.431 -4.070 1.00 0.00 H new ATOM 0 HD1 HIS A 47 1.423 0.466 -3.471 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.396 -2.557 -5.643 1.00 0.00 H new ATOM 0 HE1 HIS A 47 3.907 1.056 -3.520 1.00 0.00 H new ATOM 709 N TYR A 48 2.852 -4.193 -3.815 1.00 0.00 N ATOM 710 CA TYR A 48 3.897 -4.633 -2.828 1.00 0.00 C ATOM 711 C TYR A 48 5.025 -3.600 -2.718 1.00 0.00 C ATOM 712 O TYR A 48 5.619 -3.204 -3.704 1.00 0.00 O ATOM 713 CB TYR A 48 4.507 -5.934 -3.373 1.00 0.00 C ATOM 714 CG TYR A 48 3.438 -6.911 -3.783 1.00 0.00 C ATOM 715 CD1 TYR A 48 2.827 -7.731 -2.831 1.00 0.00 C ATOM 716 CD2 TYR A 48 3.070 -6.999 -5.128 1.00 0.00 C ATOM 717 CE1 TYR A 48 1.842 -8.641 -3.228 1.00 0.00 C ATOM 718 CE2 TYR A 48 2.086 -7.906 -5.525 1.00 0.00 C ATOM 719 CZ TYR A 48 1.471 -8.728 -4.575 1.00 0.00 C ATOM 720 OH TYR A 48 0.500 -9.625 -4.968 1.00 0.00 O ATOM 0 H TYR A 48 3.163 -4.153 -4.786 1.00 0.00 H new ATOM 0 HA TYR A 48 3.440 -4.758 -1.846 1.00 0.00 H new ATOM 0 HB2 TYR A 48 5.144 -5.709 -4.228 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.143 -6.386 -2.612 1.00 0.00 H new ATOM 0 HD1 TYR A 48 3.114 -7.662 -1.792 1.00 0.00 H new ATOM 0 HD2 TYR A 48 3.547 -6.365 -5.861 1.00 0.00 H new ATOM 0 HE1 TYR A 48 1.367 -9.277 -2.495 1.00 0.00 H new ATOM 0 HE2 TYR A 48 1.800 -7.973 -6.564 1.00 0.00 H new ATOM 0 HH TYR A 48 0.363 -9.555 -5.936 1.00 0.00 H new ATOM 730 N LEU A 49 5.360 -3.215 -1.517 1.00 0.00 N ATOM 731 CA LEU A 49 6.495 -2.266 -1.299 1.00 0.00 C ATOM 732 C LEU A 49 7.259 -2.721 -0.059 1.00 0.00 C ATOM 733 O LEU A 49 6.665 -3.192 0.885 1.00 0.00 O ATOM 734 CB LEU A 49 5.886 -0.869 -1.080 1.00 0.00 C ATOM 735 CG LEU A 49 6.301 0.073 -2.222 1.00 0.00 C ATOM 736 CD1 LEU A 49 5.758 1.480 -1.961 1.00 0.00 C ATOM 737 CD2 LEU A 49 7.827 0.151 -2.317 1.00 0.00 C ATOM 0 H LEU A 49 4.891 -3.521 -0.665 1.00 0.00 H new ATOM 0 HA LEU A 49 7.180 -2.239 -2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.799 -0.941 -1.034 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.220 -0.464 -0.125 1.00 0.00 H new ATOM 0 HG LEU A 49 5.894 -0.318 -3.154 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.056 2.142 -2.774 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.670 1.445 -1.902 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.161 1.857 -1.021 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.107 0.821 -3.130 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.231 0.530 -1.378 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.231 -0.843 -2.511 1.00 0.00 H new ATOM 749 N CYS A 50 8.559 -2.592 -0.042 1.00 0.00 N ATOM 750 CA CYS A 50 9.317 -3.033 1.163 1.00 0.00 C ATOM 751 C CYS A 50 9.765 -1.819 1.979 1.00 0.00 C ATOM 752 O CYS A 50 9.976 -0.746 1.451 1.00 0.00 O ATOM 753 CB CYS A 50 10.495 -3.878 0.641 1.00 0.00 C ATOM 754 SG CYS A 50 11.784 -2.844 -0.104 1.00 0.00 S ATOM 0 H CYS A 50 9.122 -2.206 -0.800 1.00 0.00 H new ATOM 0 HA CYS A 50 8.710 -3.632 1.842 1.00 0.00 H new ATOM 0 HB2 CYS A 50 10.921 -4.455 1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 50 10.131 -4.593 -0.096 1.00 0.00 H new ATOM 0 HG CYS A 50 11.957 -3.193 -1.344 1.00 0.00 H new ATOM 759 N LEU A 51 9.906 -1.992 3.262 1.00 0.00 N ATOM 760 CA LEU A 51 10.330 -0.865 4.148 1.00 0.00 C ATOM 761 C LEU A 51 11.657 -0.275 3.675 1.00 0.00 C ATOM 762 O LEU A 51 11.985 0.854 3.993 1.00 0.00 O ATOM 763 CB LEU A 51 10.485 -1.469 5.551 1.00 0.00 C ATOM 764 CG LEU A 51 11.486 -2.631 5.527 1.00 0.00 C ATOM 765 CD1 LEU A 51 12.907 -2.103 5.751 1.00 0.00 C ATOM 766 CD2 LEU A 51 11.133 -3.620 6.640 1.00 0.00 C ATOM 0 H LEU A 51 9.744 -2.876 3.744 1.00 0.00 H new ATOM 0 HA LEU A 51 9.600 -0.056 4.136 1.00 0.00 H new ATOM 0 HB2 LEU A 51 10.825 -0.703 6.248 1.00 0.00 H new ATOM 0 HB3 LEU A 51 9.518 -1.821 5.911 1.00 0.00 H new ATOM 0 HG LEU A 51 11.438 -3.128 4.558 1.00 0.00 H new ATOM 0 HD11 LEU A 51 13.611 -2.935 5.732 1.00 0.00 H new ATOM 0 HD12 LEU A 51 13.161 -1.395 4.962 1.00 0.00 H new ATOM 0 HD13 LEU A 51 12.961 -1.603 6.718 1.00 0.00 H new ATOM 0 HD21 LEU A 51 11.841 -4.449 6.628 1.00 0.00 H new ATOM 0 HD22 LEU A 51 11.182 -3.115 7.605 1.00 0.00 H new ATOM 0 HD23 LEU A 51 10.125 -4.002 6.481 1.00 0.00 H new ATOM 778 N ASN A 52 12.425 -1.026 2.930 1.00 0.00 N ATOM 779 CA ASN A 52 13.737 -0.502 2.452 1.00 0.00 C ATOM 780 C ASN A 52 13.525 0.739 1.579 1.00 0.00 C ATOM 781 O ASN A 52 14.057 1.797 1.858 1.00 0.00 O ATOM 782 CB ASN A 52 14.337 -1.636 1.619 1.00 0.00 C ATOM 783 CG ASN A 52 15.862 -1.550 1.653 1.00 0.00 C ATOM 784 OD1 ASN A 52 16.424 -0.475 1.581 1.00 0.00 O ATOM 785 ND2 ASN A 52 16.560 -2.648 1.761 1.00 0.00 N ATOM 0 H ASN A 52 12.201 -1.976 2.633 1.00 0.00 H new ATOM 0 HA ASN A 52 14.387 -0.208 3.276 1.00 0.00 H new ATOM 0 HB2 ASN A 52 14.009 -2.599 2.009 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.982 -1.571 0.590 1.00 0.00 H new ATOM 0 HD21 ASN A 52 17.579 -2.604 1.785 1.00 0.00 H new ATOM 0 HD22 ASN A 52 16.087 -3.549 1.821 1.00 0.00 H new ATOM 792 N CYS A 53 12.733 0.622 0.539 1.00 0.00 N ATOM 793 CA CYS A 53 12.468 1.810 -0.336 1.00 0.00 C ATOM 794 C CYS A 53 11.198 2.532 0.119 1.00 0.00 C ATOM 795 O CYS A 53 11.045 3.724 -0.071 1.00 0.00 O ATOM 796 CB CYS A 53 12.354 1.281 -1.776 1.00 0.00 C ATOM 797 SG CYS A 53 10.959 0.140 -1.940 1.00 0.00 S ATOM 0 H CYS A 53 12.261 -0.238 0.259 1.00 0.00 H new ATOM 0 HA CYS A 53 13.271 2.544 -0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 53 12.228 2.116 -2.465 1.00 0.00 H new ATOM 0 HB3 CYS A 53 13.278 0.774 -2.055 1.00 0.00 H new ATOM 0 HG CYS A 53 11.216 -0.956 -1.290 1.00 0.00 H new ATOM 802 N LEU A 54 10.282 1.808 0.715 1.00 0.00 N ATOM 803 CA LEU A 54 9.005 2.432 1.182 1.00 0.00 C ATOM 804 C LEU A 54 9.306 3.530 2.204 1.00 0.00 C ATOM 805 O LEU A 54 8.732 4.594 2.158 1.00 0.00 O ATOM 806 CB LEU A 54 8.227 1.287 1.840 1.00 0.00 C ATOM 807 CG LEU A 54 6.842 1.764 2.273 1.00 0.00 C ATOM 808 CD1 LEU A 54 5.935 0.551 2.451 1.00 0.00 C ATOM 809 CD2 LEU A 54 6.932 2.518 3.604 1.00 0.00 C ATOM 0 H LEU A 54 10.364 0.808 0.899 1.00 0.00 H new ATOM 0 HA LEU A 54 8.444 2.894 0.370 1.00 0.00 H new ATOM 0 HB2 LEU A 54 8.130 0.456 1.141 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.777 0.915 2.704 1.00 0.00 H new ATOM 0 HG LEU A 54 6.440 2.432 1.511 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.943 0.881 2.760 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.860 0.011 1.507 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.353 -0.107 3.213 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.938 2.852 3.901 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.336 1.857 4.370 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.586 3.382 3.489 1.00 0.00 H new ATOM 821 N THR A 55 10.200 3.276 3.118 1.00 0.00 N ATOM 822 CA THR A 55 10.553 4.308 4.145 1.00 0.00 C ATOM 823 C THR A 55 11.198 5.526 3.468 1.00 0.00 C ATOM 824 O THR A 55 10.914 6.655 3.819 1.00 0.00 O ATOM 825 CB THR A 55 11.541 3.608 5.090 1.00 0.00 C ATOM 826 OG1 THR A 55 10.889 2.525 5.738 1.00 0.00 O ATOM 827 CG2 THR A 55 12.068 4.597 6.138 1.00 0.00 C ATOM 0 H THR A 55 10.707 2.395 3.202 1.00 0.00 H new ATOM 0 HA THR A 55 9.681 4.678 4.684 1.00 0.00 H new ATOM 0 HB THR A 55 12.383 3.233 4.508 1.00 0.00 H new ATOM 0 HG1 THR A 55 11.115 1.687 5.283 1.00 0.00 H new ATOM 0 HG21 THR A 55 12.767 4.087 6.801 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.578 5.420 5.637 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.234 4.988 6.721 1.00 0.00 H new ATOM 835 N LEU A 56 12.068 5.306 2.510 1.00 0.00 N ATOM 836 CA LEU A 56 12.736 6.461 1.824 1.00 0.00 C ATOM 837 C LEU A 56 11.684 7.372 1.179 1.00 0.00 C ATOM 838 O LEU A 56 11.736 8.579 1.319 1.00 0.00 O ATOM 839 CB LEU A 56 13.643 5.826 0.757 1.00 0.00 C ATOM 840 CG LEU A 56 14.347 6.918 -0.062 1.00 0.00 C ATOM 841 CD1 LEU A 56 15.192 7.808 0.855 1.00 0.00 C ATOM 842 CD2 LEU A 56 15.255 6.263 -1.106 1.00 0.00 C ATOM 0 H LEU A 56 12.344 4.383 2.174 1.00 0.00 H new ATOM 0 HA LEU A 56 13.306 7.081 2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 56 14.384 5.185 1.235 1.00 0.00 H new ATOM 0 HB3 LEU A 56 13.051 5.192 0.097 1.00 0.00 H new ATOM 0 HG LEU A 56 13.593 7.531 -0.556 1.00 0.00 H new ATOM 0 HD11 LEU A 56 15.685 8.578 0.261 1.00 0.00 H new ATOM 0 HD12 LEU A 56 14.549 8.280 1.598 1.00 0.00 H new ATOM 0 HD13 LEU A 56 15.944 7.201 1.359 1.00 0.00 H new ATOM 0 HD21 LEU A 56 15.756 7.036 -1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 56 16.001 5.646 -0.604 1.00 0.00 H new ATOM 0 HD23 LEU A 56 14.656 5.640 -1.770 1.00 0.00 H new ATOM 854 N LEU A 57 10.719 6.803 0.502 1.00 0.00 N ATOM 855 CA LEU A 57 9.648 7.640 -0.120 1.00 0.00 C ATOM 856 C LEU A 57 8.377 7.574 0.731 1.00 0.00 C ATOM 857 O LEU A 57 7.308 7.928 0.277 1.00 0.00 O ATOM 858 CB LEU A 57 9.374 7.015 -1.490 1.00 0.00 C ATOM 859 CG LEU A 57 8.579 8.006 -2.347 1.00 0.00 C ATOM 860 CD1 LEU A 57 9.478 9.179 -2.729 1.00 0.00 C ATOM 861 CD2 LEU A 57 8.077 7.308 -3.612 1.00 0.00 C ATOM 0 H LEU A 57 10.626 5.798 0.353 1.00 0.00 H new ATOM 0 HA LEU A 57 9.950 8.684 -0.199 1.00 0.00 H new ATOM 0 HB2 LEU A 57 10.313 6.762 -1.982 1.00 0.00 H new ATOM 0 HB3 LEU A 57 8.815 6.086 -1.374 1.00 0.00 H new ATOM 0 HG LEU A 57 7.724 8.373 -1.779 1.00 0.00 H new ATOM 0 HD11 LEU A 57 8.915 9.886 -3.339 1.00 0.00 H new ATOM 0 HD12 LEU A 57 9.828 9.678 -1.826 1.00 0.00 H new ATOM 0 HD13 LEU A 57 10.334 8.812 -3.296 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.512 8.016 -4.218 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.927 6.937 -4.185 1.00 0.00 H new ATOM 0 HD23 LEU A 57 7.433 6.473 -3.336 1.00 0.00 H new ATOM 873 N LEU A 58 8.465 7.088 1.953 1.00 0.00 N ATOM 874 CA LEU A 58 7.238 6.950 2.806 1.00 0.00 C ATOM 875 C LEU A 58 6.273 5.978 2.121 1.00 0.00 C ATOM 876 O LEU A 58 6.337 5.786 0.920 1.00 0.00 O ATOM 877 CB LEU A 58 6.620 8.355 2.908 1.00 0.00 C ATOM 878 CG LEU A 58 6.551 8.805 4.371 1.00 0.00 C ATOM 879 CD1 LEU A 58 5.656 7.853 5.167 1.00 0.00 C ATOM 880 CD2 LEU A 58 7.957 8.833 4.980 1.00 0.00 C ATOM 0 H LEU A 58 9.333 6.782 2.393 1.00 0.00 H new ATOM 0 HA LEU A 58 7.462 6.562 3.800 1.00 0.00 H new ATOM 0 HB2 LEU A 58 7.215 9.063 2.331 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.620 8.351 2.475 1.00 0.00 H new ATOM 0 HG LEU A 58 6.129 9.809 4.413 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.612 8.179 6.206 1.00 0.00 H new ATOM 0 HD12 LEU A 58 4.652 7.857 4.742 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.066 6.844 5.120 1.00 0.00 H new ATOM 0 HD21 LEU A 58 7.897 9.154 6.020 1.00 0.00 H new ATOM 0 HD22 LEU A 58 8.394 7.835 4.933 1.00 0.00 H new ATOM 0 HD23 LEU A 58 8.582 9.529 4.421 1.00 0.00 H new ATOM 892 N SER A 59 5.369 5.373 2.851 1.00 0.00 N ATOM 893 CA SER A 59 4.406 4.447 2.181 1.00 0.00 C ATOM 894 C SER A 59 3.509 5.306 1.295 1.00 0.00 C ATOM 895 O SER A 59 3.430 5.125 0.094 1.00 0.00 O ATOM 896 CB SER A 59 3.611 3.777 3.301 1.00 0.00 C ATOM 897 OG SER A 59 2.942 4.770 4.066 1.00 0.00 O ATOM 0 H SER A 59 5.257 5.476 3.860 1.00 0.00 H new ATOM 0 HA SER A 59 4.882 3.684 1.565 1.00 0.00 H new ATOM 0 HB2 SER A 59 2.888 3.078 2.880 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.279 3.199 3.940 1.00 0.00 H new ATOM 0 HG SER A 59 2.431 4.341 4.783 1.00 0.00 H new ATOM 903 N VAL A 60 2.885 6.284 1.891 1.00 0.00 N ATOM 904 CA VAL A 60 2.034 7.230 1.121 1.00 0.00 C ATOM 905 C VAL A 60 2.065 8.606 1.791 1.00 0.00 C ATOM 906 O VAL A 60 1.050 9.090 2.258 1.00 0.00 O ATOM 907 CB VAL A 60 0.617 6.656 1.132 1.00 0.00 C ATOM 908 CG1 VAL A 60 0.604 5.308 0.414 1.00 0.00 C ATOM 909 CG2 VAL A 60 0.131 6.478 2.575 1.00 0.00 C ATOM 0 H VAL A 60 2.930 6.469 2.893 1.00 0.00 H new ATOM 0 HA VAL A 60 2.390 7.350 0.098 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.050 7.347 0.617 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.407 4.901 0.423 1.00 0.00 H new ATOM 0 HG12 VAL A 60 0.932 5.442 -0.617 1.00 0.00 H new ATOM 0 HG13 VAL A 60 1.278 4.618 0.923 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.879 6.069 2.571 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.797 5.795 3.102 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.129 7.444 3.080 1.00 0.00 H new ATOM 919 N SER A 61 3.217 9.248 1.852 1.00 0.00 N ATOM 920 CA SER A 61 3.282 10.604 2.501 1.00 0.00 C ATOM 921 C SER A 61 2.219 11.514 1.885 1.00 0.00 C ATOM 922 O SER A 61 1.546 12.264 2.567 1.00 0.00 O ATOM 923 CB SER A 61 4.680 11.143 2.206 1.00 0.00 C ATOM 924 OG SER A 61 4.872 11.213 0.799 1.00 0.00 O ATOM 0 H SER A 61 4.102 8.897 1.486 1.00 0.00 H new ATOM 0 HA SER A 61 3.097 10.555 3.574 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.802 12.131 2.650 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.433 10.496 2.655 1.00 0.00 H new ATOM 0 HG SER A 61 5.768 11.560 0.608 1.00 0.00 H new ATOM 930 N ASN A 62 2.042 11.404 0.600 1.00 0.00 N ATOM 931 CA ASN A 62 1.000 12.202 -0.092 1.00 0.00 C ATOM 932 C ASN A 62 0.104 11.250 -0.881 1.00 0.00 C ATOM 933 O ASN A 62 -1.106 11.273 -0.764 1.00 0.00 O ATOM 934 CB ASN A 62 1.755 13.136 -1.038 1.00 0.00 C ATOM 935 CG ASN A 62 0.784 14.173 -1.607 1.00 0.00 C ATOM 936 OD1 ASN A 62 -0.093 14.646 -0.911 1.00 0.00 O ATOM 937 ND2 ASN A 62 0.900 14.545 -2.851 1.00 0.00 N ATOM 0 H ASN A 62 2.583 10.787 -0.006 1.00 0.00 H new ATOM 0 HA ASN A 62 0.373 12.768 0.597 1.00 0.00 H new ATOM 0 HB2 ASN A 62 2.566 13.634 -0.506 1.00 0.00 H new ATOM 0 HB3 ASN A 62 2.209 12.564 -1.847 1.00 0.00 H new ATOM 0 HD21 ASN A 62 0.255 15.233 -3.240 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.636 14.148 -3.435 1.00 0.00 H new ATOM 944 N ARG A 63 0.705 10.413 -1.686 1.00 0.00 N ATOM 945 CA ARG A 63 -0.091 9.444 -2.502 1.00 0.00 C ATOM 946 C ARG A 63 0.771 8.250 -2.943 1.00 0.00 C ATOM 947 O ARG A 63 1.941 8.406 -3.243 1.00 0.00 O ATOM 948 CB ARG A 63 -0.546 10.255 -3.722 1.00 0.00 C ATOM 949 CG ARG A 63 0.679 10.791 -4.474 1.00 0.00 C ATOM 950 CD ARG A 63 0.230 11.622 -5.672 1.00 0.00 C ATOM 951 NE ARG A 63 1.502 12.062 -6.323 1.00 0.00 N ATOM 952 CZ ARG A 63 2.218 11.239 -7.064 1.00 0.00 C ATOM 953 NH1 ARG A 63 1.821 10.012 -7.310 1.00 0.00 N ATOM 954 NH2 ARG A 63 3.354 11.650 -7.554 1.00 0.00 N ATOM 0 H ARG A 63 1.715 10.357 -1.815 1.00 0.00 H new ATOM 0 HA ARG A 63 -0.925 9.025 -1.939 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.145 9.629 -4.383 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -1.180 11.083 -3.404 1.00 0.00 H new ATOM 0 HG2 ARG A 63 1.289 11.400 -3.806 1.00 0.00 H new ATOM 0 HG3 ARG A 63 1.303 9.962 -4.809 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -0.382 11.034 -6.355 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -0.371 12.476 -5.359 1.00 0.00 H new ATOM 0 HE ARG A 63 1.823 13.021 -6.191 1.00 0.00 H new ATOM 0 HH11 ARG A 63 0.939 9.674 -6.925 1.00 0.00 H new ATOM 0 HH12 ARG A 63 2.395 9.396 -7.887 1.00 0.00 H new ATOM 0 HH21 ARG A 63 3.679 12.598 -7.363 1.00 0.00 H new ATOM 0 HH22 ARG A 63 3.918 11.024 -8.129 1.00 0.00 H new ATOM 968 N CYS A 64 0.194 7.073 -3.039 1.00 0.00 N ATOM 969 CA CYS A 64 0.983 5.898 -3.525 1.00 0.00 C ATOM 970 C CYS A 64 0.939 5.921 -5.062 1.00 0.00 C ATOM 971 O CYS A 64 -0.118 5.751 -5.639 1.00 0.00 O ATOM 972 CB CYS A 64 0.288 4.650 -2.970 1.00 0.00 C ATOM 973 SG CYS A 64 1.470 3.272 -2.964 1.00 0.00 S ATOM 0 H CYS A 64 -0.779 6.878 -2.804 1.00 0.00 H new ATOM 0 HA CYS A 64 2.024 5.913 -3.203 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.076 4.839 -1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.580 4.399 -3.580 1.00 0.00 H new ATOM 0 HG CYS A 64 1.038 2.333 -2.175 1.00 0.00 H new ATOM 978 N PRO A 65 2.067 6.186 -5.689 1.00 0.00 N ATOM 979 CA PRO A 65 2.089 6.294 -7.173 1.00 0.00 C ATOM 980 C PRO A 65 1.810 4.952 -7.859 1.00 0.00 C ATOM 981 O PRO A 65 1.216 4.914 -8.922 1.00 0.00 O ATOM 982 CB PRO A 65 3.511 6.771 -7.475 1.00 0.00 C ATOM 983 CG PRO A 65 4.319 6.334 -6.300 1.00 0.00 C ATOM 984 CD PRO A 65 3.404 6.393 -5.108 1.00 0.00 C ATOM 0 HA PRO A 65 1.315 6.966 -7.545 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.887 6.332 -8.399 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.547 7.853 -7.599 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.701 5.324 -6.446 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.182 6.984 -6.159 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.647 5.622 -4.377 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.474 7.352 -4.595 1.00 0.00 H new ATOM 992 N ILE A 66 2.234 3.858 -7.278 1.00 0.00 N ATOM 993 CA ILE A 66 1.987 2.533 -7.929 1.00 0.00 C ATOM 994 C ILE A 66 0.510 2.140 -7.840 1.00 0.00 C ATOM 995 O ILE A 66 -0.074 1.704 -8.815 1.00 0.00 O ATOM 996 CB ILE A 66 2.885 1.527 -7.209 1.00 0.00 C ATOM 997 CG1 ILE A 66 4.344 1.997 -7.297 1.00 0.00 C ATOM 998 CG2 ILE A 66 2.751 0.160 -7.886 1.00 0.00 C ATOM 999 CD1 ILE A 66 5.242 1.061 -6.492 1.00 0.00 C ATOM 0 H ILE A 66 2.735 3.823 -6.390 1.00 0.00 H new ATOM 0 HA ILE A 66 2.221 2.566 -8.993 1.00 0.00 H new ATOM 0 HB ILE A 66 2.588 1.450 -6.163 1.00 0.00 H new ATOM 0 HG12 ILE A 66 4.666 2.018 -8.338 1.00 0.00 H new ATOM 0 HG13 ILE A 66 4.431 3.015 -6.916 1.00 0.00 H new ATOM 0 HG21 ILE A 66 3.389 -0.562 -7.377 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.714 -0.172 -7.834 1.00 0.00 H new ATOM 0 HG23 ILE A 66 3.054 0.240 -8.930 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.275 1.401 -6.559 1.00 0.00 H new ATOM 0 HD12 ILE A 66 4.927 1.063 -5.449 1.00 0.00 H new ATOM 0 HD13 ILE A 66 5.166 0.050 -6.892 1.00 0.00 H new ATOM 1011 N CYS A 67 -0.109 2.309 -6.694 1.00 0.00 N ATOM 1012 CA CYS A 67 -1.560 1.960 -6.580 1.00 0.00 C ATOM 1013 C CYS A 67 -2.381 2.828 -7.539 1.00 0.00 C ATOM 1014 O CYS A 67 -3.501 2.498 -7.880 1.00 0.00 O ATOM 1015 CB CYS A 67 -1.952 2.230 -5.126 1.00 0.00 C ATOM 1016 SG CYS A 67 -1.263 0.938 -4.060 1.00 0.00 S ATOM 0 H CYS A 67 0.323 2.669 -5.843 1.00 0.00 H new ATOM 0 HA CYS A 67 -1.749 0.920 -6.845 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -1.583 3.207 -4.815 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.038 2.254 -5.030 1.00 0.00 H new ATOM 0 HG CYS A 67 -1.631 1.148 -2.831 1.00 0.00 H new ATOM 1021 N LYS A 68 -1.827 3.936 -7.987 1.00 0.00 N ATOM 1022 CA LYS A 68 -2.562 4.834 -8.933 1.00 0.00 C ATOM 1023 C LYS A 68 -3.846 5.347 -8.290 1.00 0.00 C ATOM 1024 O LYS A 68 -4.827 5.596 -8.966 1.00 0.00 O ATOM 1025 CB LYS A 68 -2.886 3.970 -10.161 1.00 0.00 C ATOM 1026 CG LYS A 68 -2.652 4.776 -11.435 1.00 0.00 C ATOM 1027 CD LYS A 68 -2.813 3.858 -12.645 1.00 0.00 C ATOM 1028 CE LYS A 68 -2.530 4.645 -13.925 1.00 0.00 C ATOM 1029 NZ LYS A 68 -3.627 5.649 -14.012 1.00 0.00 N ATOM 0 H LYS A 68 -0.892 4.255 -7.734 1.00 0.00 H new ATOM 0 HA LYS A 68 -1.968 5.707 -9.202 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -2.261 3.077 -10.164 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.922 3.633 -10.117 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -3.361 5.602 -11.493 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -1.654 5.213 -11.425 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -2.129 3.013 -12.567 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -3.823 3.449 -12.673 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -1.554 5.129 -13.883 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -2.524 3.991 -14.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -3.766 5.926 -15.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -4.506 5.235 -13.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -3.376 6.487 -13.450 1.00 0.00 H new ATOM 1043 N MET A 69 -3.846 5.512 -6.994 1.00 0.00 N ATOM 1044 CA MET A 69 -5.077 6.016 -6.313 1.00 0.00 C ATOM 1045 C MET A 69 -4.730 7.132 -5.310 1.00 0.00 C ATOM 1046 O MET A 69 -3.724 7.057 -4.633 1.00 0.00 O ATOM 1047 CB MET A 69 -5.670 4.804 -5.603 1.00 0.00 C ATOM 1048 CG MET A 69 -6.389 3.930 -6.631 1.00 0.00 C ATOM 1049 SD MET A 69 -7.941 4.724 -7.115 1.00 0.00 S ATOM 1050 CE MET A 69 -8.859 3.212 -7.495 1.00 0.00 C ATOM 0 H MET A 69 -3.054 5.322 -6.380 1.00 0.00 H new ATOM 0 HA MET A 69 -5.783 6.452 -7.020 1.00 0.00 H new ATOM 0 HB2 MET A 69 -4.883 4.234 -5.109 1.00 0.00 H new ATOM 0 HB3 MET A 69 -6.366 5.125 -4.828 1.00 0.00 H new ATOM 0 HG2 MET A 69 -5.755 3.782 -7.505 1.00 0.00 H new ATOM 0 HG3 MET A 69 -6.588 2.944 -6.211 1.00 0.00 H new ATOM 0 HE1 MET A 69 -9.866 3.470 -7.821 1.00 0.00 H new ATOM 0 HE2 MET A 69 -8.349 2.667 -8.289 1.00 0.00 H new ATOM 0 HE3 MET A 69 -8.915 2.587 -6.604 1.00 0.00 H new ATOM 1060 N PRO A 70 -5.574 8.148 -5.255 1.00 0.00 N ATOM 1061 CA PRO A 70 -5.332 9.282 -4.336 1.00 0.00 C ATOM 1062 C PRO A 70 -5.800 8.950 -2.914 1.00 0.00 C ATOM 1063 O PRO A 70 -6.696 8.151 -2.717 1.00 0.00 O ATOM 1064 CB PRO A 70 -6.177 10.406 -4.929 1.00 0.00 C ATOM 1065 CG PRO A 70 -7.277 9.726 -5.686 1.00 0.00 C ATOM 1066 CD PRO A 70 -6.816 8.330 -6.025 1.00 0.00 C ATOM 0 HA PRO A 70 -4.276 9.537 -4.251 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -6.579 11.049 -4.146 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -5.581 11.039 -5.587 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -8.187 9.692 -5.087 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -7.514 10.280 -6.594 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -7.565 7.588 -5.749 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -6.638 8.221 -7.095 1.00 0.00 H new ATOM 1074 N LEU A 71 -5.210 9.576 -1.929 1.00 0.00 N ATOM 1075 CA LEU A 71 -5.622 9.325 -0.516 1.00 0.00 C ATOM 1076 C LEU A 71 -5.932 10.663 0.172 1.00 0.00 C ATOM 1077 O LEU A 71 -5.169 11.122 1.000 1.00 0.00 O ATOM 1078 CB LEU A 71 -4.421 8.642 0.138 1.00 0.00 C ATOM 1079 CG LEU A 71 -4.331 7.197 -0.353 1.00 0.00 C ATOM 1080 CD1 LEU A 71 -3.358 7.120 -1.530 1.00 0.00 C ATOM 1081 CD2 LEU A 71 -3.831 6.302 0.784 1.00 0.00 C ATOM 0 H LEU A 71 -4.456 10.254 -2.044 1.00 0.00 H new ATOM 0 HA LEU A 71 -6.518 8.708 -0.442 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.505 9.179 -0.107 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.522 8.664 1.223 1.00 0.00 H new ATOM 0 HG LEU A 71 -5.316 6.859 -0.674 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.293 6.090 -1.881 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.714 7.757 -2.339 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.372 7.457 -1.210 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -3.767 5.272 0.434 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -2.845 6.638 1.105 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -4.525 6.358 1.623 1.00 0.00 H new