USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=16 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= 0.0335 USER MOD Set 1.2: A 47 HIS :FLIP no HD1:sc= -17.9! C(o=-19!,f=-18!) USER MOD Set 1.3: A 64 CYS SG : rot 69:sc= 0.227 USER MOD Set 1.4: A 67 CYS SG : rot 180:sc= -0.854 USER MOD Set 2.1: A 31 CYS SG : rot -130:sc= -0.372 USER MOD Set 2.2: A 34 CYS SG : rot 98:sc= 1.79 USER MOD Set 2.3: A 50 CYS SG : rot -22:sc= -0.249 USER MOD Set 2.4: A 53 CYS SG : rot -16:sc= 0.942 USER MOD Single : A 29 GLN : amide:sc= -0.01 K(o=-0.01,f=-1.6!) 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 :FLIP amide:sc= -0.524 F(o=-1.2,f=-0.52) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc=-0.00288 K(o=-0.0029,f=-1.8!) USER MOD Single : A 46 ASN :FLIP amide:sc= -0.0286 F(o=-1,f=-0.029) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.718 K(o=-0.72,f=-2.3) USER MOD Single : A 55 THR OG1 : rot 107:sc= 1.25 USER MOD Single : A 59 SER OG : rot 180:sc= -1.61! USER MOD Single : A 61 SER OG : rot 180:sc= -0.323 USER MOD Single : A 62 ASN : amide:sc= -0.451 K(o=-0.45,f=-2.7!) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 MET CE :methyl -137:sc=-0.00712 (180deg=-0.0731) USER MOD ----------------------------------------------------------------- ATOM 412 N GLN A 29 4.913 -12.526 -2.928 1.00 0.00 N ATOM 413 CA GLN A 29 5.401 -11.773 -1.739 1.00 0.00 C ATOM 414 C GLN A 29 6.837 -11.304 -1.977 1.00 0.00 C ATOM 415 O GLN A 29 7.707 -11.462 -1.142 1.00 0.00 O ATOM 416 CB GLN A 29 5.326 -12.766 -0.581 1.00 0.00 C ATOM 417 CG GLN A 29 5.577 -12.039 0.745 1.00 0.00 C ATOM 418 CD GLN A 29 5.354 -13.004 1.912 1.00 0.00 C ATOM 419 OE1 GLN A 29 4.707 -14.022 1.764 1.00 0.00 O ATOM 420 NE2 GLN A 29 5.866 -12.724 3.080 1.00 0.00 N ATOM 0 HA GLN A 29 4.810 -10.881 -1.533 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.347 -13.245 -0.564 1.00 0.00 H new ATOM 0 HB3 GLN A 29 6.065 -13.555 -0.719 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.595 -11.651 0.771 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.907 -11.184 0.835 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.410 -11.870 3.207 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.722 -13.359 3.865 1.00 0.00 H new ATOM 429 N PHE A 30 7.077 -10.706 -3.112 1.00 0.00 N ATOM 430 CA PHE A 30 8.438 -10.191 -3.429 1.00 0.00 C ATOM 431 C PHE A 30 8.330 -8.729 -3.853 1.00 0.00 C ATOM 432 O PHE A 30 7.464 -8.370 -4.629 1.00 0.00 O ATOM 433 CB PHE A 30 8.934 -11.051 -4.590 1.00 0.00 C ATOM 434 CG PHE A 30 9.240 -12.439 -4.086 1.00 0.00 C ATOM 435 CD1 PHE A 30 10.484 -12.711 -3.506 1.00 0.00 C ATOM 436 CD2 PHE A 30 8.282 -13.452 -4.196 1.00 0.00 C ATOM 437 CE1 PHE A 30 10.770 -13.998 -3.034 1.00 0.00 C ATOM 438 CE2 PHE A 30 8.567 -14.738 -3.725 1.00 0.00 C ATOM 439 CZ PHE A 30 9.811 -15.011 -3.145 1.00 0.00 C ATOM 0 H PHE A 30 6.380 -10.551 -3.840 1.00 0.00 H new ATOM 0 HA PHE A 30 9.118 -10.242 -2.579 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.178 -11.095 -5.374 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.826 -10.607 -5.032 1.00 0.00 H new ATOM 0 HD1 PHE A 30 11.224 -11.928 -3.422 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.322 -13.241 -4.644 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.729 -14.208 -2.585 1.00 0.00 H new ATOM 0 HE2 PHE A 30 7.827 -15.520 -3.809 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.031 -16.004 -2.783 1.00 0.00 H new ATOM 449 N CYS A 31 9.196 -7.884 -3.358 1.00 0.00 N ATOM 450 CA CYS A 31 9.124 -6.449 -3.752 1.00 0.00 C ATOM 451 C CYS A 31 9.662 -6.274 -5.166 1.00 0.00 C ATOM 452 O CYS A 31 10.824 -6.497 -5.426 1.00 0.00 O ATOM 453 CB CYS A 31 9.997 -5.690 -2.753 1.00 0.00 C ATOM 454 SG CYS A 31 9.746 -3.914 -2.995 1.00 0.00 S ATOM 0 H CYS A 31 9.942 -8.123 -2.705 1.00 0.00 H new ATOM 0 HA CYS A 31 8.099 -6.078 -3.741 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.737 -5.973 -1.733 1.00 0.00 H new ATOM 0 HB3 CYS A 31 11.047 -5.946 -2.897 1.00 0.00 H new ATOM 0 HG CYS A 31 10.899 -3.323 -3.099 1.00 0.00 H new ATOM 459 N LYS A 32 8.825 -5.874 -6.079 1.00 0.00 N ATOM 460 CA LYS A 32 9.286 -5.670 -7.481 1.00 0.00 C ATOM 461 C LYS A 32 9.530 -4.178 -7.753 1.00 0.00 C ATOM 462 O LYS A 32 9.991 -3.808 -8.817 1.00 0.00 O ATOM 463 CB LYS A 32 8.145 -6.190 -8.355 1.00 0.00 C ATOM 464 CG LYS A 32 7.991 -7.698 -8.149 1.00 0.00 C ATOM 465 CD LYS A 32 6.871 -8.224 -9.047 1.00 0.00 C ATOM 466 CE LYS A 32 5.521 -7.717 -8.533 1.00 0.00 C ATOM 467 NZ LYS A 32 4.504 -8.448 -9.339 1.00 0.00 N ATOM 0 H LYS A 32 7.837 -5.678 -5.916 1.00 0.00 H new ATOM 0 HA LYS A 32 10.224 -6.187 -7.682 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.216 -5.681 -8.100 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.349 -5.974 -9.404 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.927 -8.205 -8.383 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.765 -7.912 -7.104 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.028 -7.893 -10.074 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.881 -9.314 -9.058 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.402 -7.920 -7.469 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.428 -6.639 -8.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.551 -8.154 -9.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.638 -8.230 -10.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.612 -9.471 -9.189 1.00 0.00 H new ATOM 481 N SER A 33 9.201 -3.316 -6.813 1.00 0.00 N ATOM 482 CA SER A 33 9.392 -1.852 -7.044 1.00 0.00 C ATOM 483 C SER A 33 10.872 -1.461 -6.980 1.00 0.00 C ATOM 484 O SER A 33 11.435 -1.004 -7.959 1.00 0.00 O ATOM 485 CB SER A 33 8.622 -1.179 -5.907 1.00 0.00 C ATOM 486 OG SER A 33 9.051 0.170 -5.772 1.00 0.00 O ATOM 0 H SER A 33 8.812 -3.566 -5.904 1.00 0.00 H new ATOM 0 HA SER A 33 9.040 -1.553 -8.032 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.552 -1.212 -6.110 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.786 -1.718 -4.974 1.00 0.00 H new ATOM 0 HG SER A 33 8.555 0.600 -5.044 1.00 0.00 H new ATOM 492 N CYS A 34 11.514 -1.630 -5.845 1.00 0.00 N ATOM 493 CA CYS A 34 12.957 -1.251 -5.757 1.00 0.00 C ATOM 494 C CYS A 34 13.860 -2.337 -6.353 1.00 0.00 C ATOM 495 O CYS A 34 14.770 -2.039 -7.096 1.00 0.00 O ATOM 496 CB CYS A 34 13.270 -0.984 -4.272 1.00 0.00 C ATOM 497 SG CYS A 34 13.037 -2.465 -3.264 1.00 0.00 S ATOM 0 H CYS A 34 11.106 -2.008 -4.990 1.00 0.00 H new ATOM 0 HA CYS A 34 13.154 -0.354 -6.344 1.00 0.00 H new ATOM 0 HB2 CYS A 34 14.298 -0.635 -4.174 1.00 0.00 H new ATOM 0 HB3 CYS A 34 12.626 -0.187 -3.902 1.00 0.00 H new ATOM 0 HG CYS A 34 14.184 -3.049 -3.080 1.00 0.00 H new ATOM 502 N TRP A 35 13.625 -3.594 -6.030 1.00 0.00 N ATOM 503 CA TRP A 35 14.483 -4.707 -6.568 1.00 0.00 C ATOM 504 C TRP A 35 14.071 -6.030 -5.914 1.00 0.00 C ATOM 505 O TRP A 35 13.170 -6.069 -5.105 1.00 0.00 O ATOM 506 CB TRP A 35 15.944 -4.376 -6.192 1.00 0.00 C ATOM 507 CG TRP A 35 16.039 -4.010 -4.739 1.00 0.00 C ATOM 508 CD1 TRP A 35 15.756 -4.840 -3.710 1.00 0.00 C ATOM 509 CD2 TRP A 35 16.433 -2.738 -4.143 1.00 0.00 C ATOM 510 NE1 TRP A 35 15.961 -4.164 -2.520 1.00 0.00 N ATOM 511 CE2 TRP A 35 16.380 -2.866 -2.735 1.00 0.00 C ATOM 512 CE3 TRP A 35 16.832 -1.500 -4.681 1.00 0.00 C ATOM 513 CZ2 TRP A 35 16.709 -1.805 -1.890 1.00 0.00 C ATOM 514 CZ3 TRP A 35 17.163 -0.430 -3.832 1.00 0.00 C ATOM 515 CH2 TRP A 35 17.104 -0.583 -2.441 1.00 0.00 C ATOM 0 H TRP A 35 12.871 -3.897 -5.413 1.00 0.00 H new ATOM 0 HA TRP A 35 14.371 -4.802 -7.648 1.00 0.00 H new ATOM 0 HB2 TRP A 35 16.583 -5.234 -6.400 1.00 0.00 H new ATOM 0 HB3 TRP A 35 16.307 -3.552 -6.806 1.00 0.00 H new ATOM 0 HD1 TRP A 35 15.424 -5.864 -3.802 1.00 0.00 H new ATOM 0 HE1 TRP A 35 15.820 -4.574 -1.597 1.00 0.00 H new ATOM 0 HE3 TRP A 35 16.884 -1.372 -5.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 16.659 -1.927 -0.818 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 17.465 0.517 -4.255 1.00 0.00 H new ATOM 0 HH2 TRP A 35 17.364 0.243 -1.795 1.00 0.00 H new ATOM 526 N PHE A 36 14.737 -7.109 -6.244 1.00 0.00 N ATOM 527 CA PHE A 36 14.388 -8.430 -5.636 1.00 0.00 C ATOM 528 C PHE A 36 15.266 -8.692 -4.404 1.00 0.00 C ATOM 529 O PHE A 36 16.479 -8.622 -4.470 1.00 0.00 O ATOM 530 CB PHE A 36 14.693 -9.462 -6.724 1.00 0.00 C ATOM 531 CG PHE A 36 13.664 -9.395 -7.835 1.00 0.00 C ATOM 532 CD1 PHE A 36 12.406 -9.996 -7.675 1.00 0.00 C ATOM 533 CD2 PHE A 36 13.979 -8.746 -9.035 1.00 0.00 C ATOM 534 CE1 PHE A 36 11.472 -9.953 -8.719 1.00 0.00 C ATOM 535 CE2 PHE A 36 13.043 -8.701 -10.076 1.00 0.00 C ATOM 536 CZ PHE A 36 11.788 -9.301 -9.917 1.00 0.00 C ATOM 0 H PHE A 36 15.509 -7.132 -6.910 1.00 0.00 H new ATOM 0 HA PHE A 36 13.349 -8.470 -5.310 1.00 0.00 H new ATOM 0 HB2 PHE A 36 15.688 -9.283 -7.132 1.00 0.00 H new ATOM 0 HB3 PHE A 36 14.702 -10.462 -6.290 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.158 -10.491 -6.748 1.00 0.00 H new ATOM 0 HD2 PHE A 36 14.945 -8.279 -9.158 1.00 0.00 H new ATOM 0 HE1 PHE A 36 10.507 -10.423 -8.599 1.00 0.00 H new ATOM 0 HE2 PHE A 36 13.290 -8.203 -11.002 1.00 0.00 H new ATOM 0 HZ PHE A 36 11.064 -9.261 -10.718 1.00 0.00 H new ATOM 546 N GLU A 37 14.658 -8.992 -3.284 1.00 0.00 N ATOM 547 CA GLU A 37 15.447 -9.260 -2.042 1.00 0.00 C ATOM 548 C GLU A 37 14.567 -9.914 -0.970 1.00 0.00 C ATOM 549 O GLU A 37 15.011 -10.768 -0.227 1.00 0.00 O ATOM 550 CB GLU A 37 15.924 -7.888 -1.569 1.00 0.00 C ATOM 551 CG GLU A 37 16.826 -8.057 -0.344 1.00 0.00 C ATOM 552 CD GLU A 37 18.152 -8.710 -0.754 1.00 0.00 C ATOM 553 OE1 GLU A 37 18.503 -8.627 -1.921 1.00 0.00 O ATOM 554 OE2 GLU A 37 18.799 -9.279 0.111 1.00 0.00 O ATOM 0 H GLU A 37 13.646 -9.063 -3.176 1.00 0.00 H new ATOM 0 HA GLU A 37 16.275 -9.943 -2.229 1.00 0.00 H new ATOM 0 HB2 GLU A 37 16.468 -7.385 -2.368 1.00 0.00 H new ATOM 0 HB3 GLU A 37 15.069 -7.259 -1.321 1.00 0.00 H new ATOM 0 HG2 GLU A 37 17.016 -7.087 0.115 1.00 0.00 H new ATOM 0 HG3 GLU A 37 16.325 -8.671 0.405 1.00 0.00 H new ATOM 561 N ASN A 38 13.314 -9.517 -0.879 1.00 0.00 N ATOM 562 CA ASN A 38 12.392 -10.108 0.149 1.00 0.00 C ATOM 563 C ASN A 38 12.947 -9.857 1.555 1.00 0.00 C ATOM 564 O ASN A 38 12.696 -10.611 2.476 1.00 0.00 O ATOM 565 CB ASN A 38 12.351 -11.612 -0.158 1.00 0.00 C ATOM 566 CG ASN A 38 11.141 -12.249 0.519 1.00 0.00 C ATOM 567 OD1 ASN A 38 9.948 -11.991 0.062 1.00 0.00 O flip ATOM 568 ND2 ASN A 38 11.282 -12.994 1.469 1.00 0.00 N flip ATOM 0 H ASN A 38 12.890 -8.806 -1.476 1.00 0.00 H new ATOM 0 HA ASN A 38 11.397 -9.665 0.114 1.00 0.00 H new ATOM 0 HB2 ASN A 38 12.301 -11.771 -1.235 1.00 0.00 H new ATOM 0 HB3 ASN A 38 13.267 -12.088 0.192 1.00 0.00 H new ATOM 0 HD21 ASN A 38 12.216 -13.195 1.825 1.00 0.00 H new ATOM 0 HD22 ASN A 38 10.466 -13.418 1.910 1.00 0.00 H new ATOM 575 N LYS A 39 13.703 -8.802 1.718 1.00 0.00 N ATOM 576 CA LYS A 39 14.287 -8.486 3.058 1.00 0.00 C ATOM 577 C LYS A 39 13.199 -8.036 4.042 1.00 0.00 C ATOM 578 O LYS A 39 13.150 -8.485 5.172 1.00 0.00 O ATOM 579 CB LYS A 39 15.291 -7.360 2.800 1.00 0.00 C ATOM 580 CG LYS A 39 16.033 -7.023 4.095 1.00 0.00 C ATOM 581 CD LYS A 39 15.375 -5.815 4.764 1.00 0.00 C ATOM 582 CE LYS A 39 16.106 -5.494 6.067 1.00 0.00 C ATOM 583 NZ LYS A 39 15.408 -4.297 6.611 1.00 0.00 N ATOM 0 H LYS A 39 13.943 -8.142 0.978 1.00 0.00 H new ATOM 0 HA LYS A 39 14.760 -9.358 3.509 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.002 -7.663 2.031 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.773 -6.477 2.426 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.016 -7.879 4.769 1.00 0.00 H new ATOM 0 HG3 LYS A 39 17.080 -6.807 3.881 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.405 -4.954 4.096 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.325 -6.025 4.966 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.058 -6.331 6.764 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.161 -5.289 5.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.852 -4.014 7.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.476 -3.515 5.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.407 -4.525 6.777 1.00 0.00 H new ATOM 597 N GLY A 40 12.339 -7.141 3.625 1.00 0.00 N ATOM 598 CA GLY A 40 11.261 -6.645 4.535 1.00 0.00 C ATOM 599 C GLY A 40 10.088 -6.132 3.698 1.00 0.00 C ATOM 600 O GLY A 40 9.677 -4.994 3.818 1.00 0.00 O ATOM 0 H GLY A 40 12.337 -6.731 2.691 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.929 -7.447 5.194 1.00 0.00 H new ATOM 0 HA3 GLY A 40 11.645 -5.847 5.171 1.00 0.00 H new ATOM 604 N LEU A 41 9.561 -6.967 2.844 1.00 0.00 N ATOM 605 CA LEU A 41 8.423 -6.541 1.975 1.00 0.00 C ATOM 606 C LEU A 41 7.197 -6.171 2.814 1.00 0.00 C ATOM 607 O LEU A 41 6.801 -6.882 3.719 1.00 0.00 O ATOM 608 CB LEU A 41 8.122 -7.755 1.091 1.00 0.00 C ATOM 609 CG LEU A 41 6.932 -7.454 0.168 1.00 0.00 C ATOM 610 CD1 LEU A 41 7.331 -6.415 -0.879 1.00 0.00 C ATOM 611 CD2 LEU A 41 6.509 -8.738 -0.534 1.00 0.00 C ATOM 0 H LEU A 41 9.870 -7.930 2.709 1.00 0.00 H new ATOM 0 HA LEU A 41 8.672 -5.656 1.390 1.00 0.00 H new ATOM 0 HB2 LEU A 41 8.999 -8.007 0.495 1.00 0.00 H new ATOM 0 HB3 LEU A 41 7.899 -8.622 1.713 1.00 0.00 H new ATOM 0 HG LEU A 41 6.106 -7.063 0.762 1.00 0.00 H new ATOM 0 HD11 LEU A 41 6.481 -6.208 -1.529 1.00 0.00 H new ATOM 0 HD12 LEU A 41 7.639 -5.496 -0.381 1.00 0.00 H new ATOM 0 HD13 LEU A 41 8.159 -6.799 -1.476 1.00 0.00 H new ATOM 0 HD21 LEU A 41 5.664 -8.532 -1.191 1.00 0.00 H new ATOM 0 HD22 LEU A 41 7.342 -9.122 -1.123 1.00 0.00 H new ATOM 0 HD23 LEU A 41 6.218 -9.480 0.209 1.00 0.00 H new ATOM 623 N VAL A 42 6.584 -5.071 2.481 1.00 0.00 N ATOM 624 CA VAL A 42 5.356 -4.622 3.194 1.00 0.00 C ATOM 625 C VAL A 42 4.213 -4.632 2.184 1.00 0.00 C ATOM 626 O VAL A 42 4.344 -4.116 1.089 1.00 0.00 O ATOM 627 CB VAL A 42 5.655 -3.200 3.674 1.00 0.00 C ATOM 628 CG1 VAL A 42 4.448 -2.645 4.430 1.00 0.00 C ATOM 629 CG2 VAL A 42 6.871 -3.222 4.605 1.00 0.00 C ATOM 0 H VAL A 42 6.888 -4.452 1.730 1.00 0.00 H new ATOM 0 HA VAL A 42 5.080 -5.255 4.037 1.00 0.00 H new ATOM 0 HB VAL A 42 5.864 -2.566 2.812 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.666 -1.632 4.770 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.581 -2.628 3.769 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.235 -3.279 5.291 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.085 -2.210 4.948 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.660 -3.859 5.464 1.00 0.00 H new ATOM 0 HG23 VAL A 42 7.734 -3.613 4.067 1.00 0.00 H new ATOM 639 N GLU A 43 3.117 -5.252 2.519 1.00 0.00 N ATOM 640 CA GLU A 43 1.990 -5.341 1.552 1.00 0.00 C ATOM 641 C GLU A 43 1.093 -4.104 1.565 1.00 0.00 C ATOM 642 O GLU A 43 0.374 -3.847 2.511 1.00 0.00 O ATOM 643 CB GLU A 43 1.184 -6.566 1.988 1.00 0.00 C ATOM 644 CG GLU A 43 1.979 -7.845 1.697 1.00 0.00 C ATOM 645 CD GLU A 43 1.240 -9.074 2.251 1.00 0.00 C ATOM 646 OE1 GLU A 43 0.168 -8.906 2.816 1.00 0.00 O ATOM 647 OE2 GLU A 43 1.761 -10.166 2.101 1.00 0.00 O ATOM 0 H GLU A 43 2.953 -5.701 3.420 1.00 0.00 H new ATOM 0 HA GLU A 43 2.374 -5.415 0.535 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.957 -6.503 3.052 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.231 -6.592 1.460 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.124 -7.954 0.622 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.969 -7.775 2.147 1.00 0.00 H new ATOM 654 N CYS A 44 1.074 -3.401 0.467 1.00 0.00 N ATOM 655 CA CYS A 44 0.155 -2.238 0.315 1.00 0.00 C ATOM 656 C CYS A 44 -1.190 -2.862 -0.074 1.00 0.00 C ATOM 657 O CYS A 44 -1.257 -4.066 -0.253 1.00 0.00 O ATOM 658 CB CYS A 44 0.739 -1.408 -0.835 1.00 0.00 C ATOM 659 SG CYS A 44 0.527 0.367 -0.541 1.00 0.00 S ATOM 0 H CYS A 44 1.665 -3.586 -0.343 1.00 0.00 H new ATOM 0 HA CYS A 44 0.038 -1.607 1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.799 -1.636 -0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.251 -1.685 -1.770 1.00 0.00 H new ATOM 0 HG CYS A 44 -0.048 0.912 -1.572 1.00 0.00 H new ATOM 664 N ASN A 45 -2.266 -2.117 -0.183 1.00 0.00 N ATOM 665 CA ASN A 45 -3.563 -2.788 -0.544 1.00 0.00 C ATOM 666 C ASN A 45 -3.392 -3.610 -1.836 1.00 0.00 C ATOM 667 O ASN A 45 -3.335 -4.825 -1.804 1.00 0.00 O ATOM 668 CB ASN A 45 -4.556 -1.647 -0.766 1.00 0.00 C ATOM 669 CG ASN A 45 -4.949 -1.032 0.579 1.00 0.00 C ATOM 670 OD1 ASN A 45 -4.758 -1.633 1.618 1.00 0.00 O ATOM 671 ND2 ASN A 45 -5.497 0.151 0.603 1.00 0.00 N ATOM 0 H ASN A 45 -2.308 -1.107 -0.044 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.901 -3.475 0.232 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.112 -0.886 -1.408 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.443 -2.019 -1.279 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -5.765 0.571 1.493 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -5.658 0.656 -0.268 1.00 0.00 H new ATOM 678 N ASN A 46 -3.257 -2.952 -2.958 1.00 0.00 N ATOM 679 CA ASN A 46 -3.032 -3.681 -4.248 1.00 0.00 C ATOM 680 C ASN A 46 -1.593 -3.473 -4.753 1.00 0.00 C ATOM 681 O ASN A 46 -1.358 -3.419 -5.946 1.00 0.00 O ATOM 682 CB ASN A 46 -4.054 -3.094 -5.217 1.00 0.00 C ATOM 683 CG ASN A 46 -5.438 -3.647 -4.873 1.00 0.00 C ATOM 684 OD1 ASN A 46 -6.017 -3.281 -3.761 1.00 0.00 O flip ATOM 685 ND2 ASN A 46 -5.992 -4.432 -5.614 1.00 0.00 N flip ATOM 0 H ASN A 46 -3.293 -1.936 -3.039 1.00 0.00 H new ATOM 0 HA ASN A 46 -3.155 -4.758 -4.138 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.055 -2.006 -5.150 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -3.790 -3.350 -6.243 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -5.541 -4.719 -6.483 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -6.909 -4.805 -5.368 1.00 0.00 H new ATOM 692 N HIS A 47 -0.642 -3.297 -3.868 1.00 0.00 N ATOM 693 CA HIS A 47 0.767 -3.028 -4.316 1.00 0.00 C ATOM 694 C HIS A 47 1.775 -3.554 -3.263 1.00 0.00 C ATOM 695 O HIS A 47 1.471 -3.612 -2.093 1.00 0.00 O ATOM 696 CB HIS A 47 0.767 -1.482 -4.464 1.00 0.00 C ATOM 697 CG HIS A 47 2.114 -0.868 -4.163 1.00 0.00 C ATOM 698 ND1 HIS A 47 3.387 -1.258 -4.486 1.00 0.00 N flip ATOM 699 CD2 HIS A 47 2.255 0.306 -3.421 1.00 0.00 C flip ATOM 700 CE1 HIS A 47 4.296 -0.353 -3.963 1.00 0.00 C flip ATOM 701 NE2 HIS A 47 3.569 0.570 -3.332 1.00 0.00 N flip ATOM 0 H HIS A 47 -0.776 -3.327 -2.857 1.00 0.00 H new ATOM 0 HA HIS A 47 1.067 -3.526 -5.238 1.00 0.00 H new ATOM 0 HB2 HIS A 47 0.471 -1.218 -5.479 1.00 0.00 H new ATOM 0 HB3 HIS A 47 0.020 -1.057 -3.793 1.00 0.00 H new ATOM 0 HD2 HIS A 47 1.455 0.894 -2.997 1.00 0.00 H new ATOM 0 HE1 HIS A 47 5.372 -0.388 -4.049 1.00 0.00 H new ATOM 0 HE2 HIS A 47 3.961 1.375 -2.843 1.00 0.00 H new ATOM 709 N TYR A 48 2.965 -3.958 -3.669 1.00 0.00 N ATOM 710 CA TYR A 48 3.951 -4.486 -2.658 1.00 0.00 C ATOM 711 C TYR A 48 5.252 -3.669 -2.649 1.00 0.00 C ATOM 712 O TYR A 48 5.927 -3.539 -3.652 1.00 0.00 O ATOM 713 CB TYR A 48 4.296 -5.936 -3.061 1.00 0.00 C ATOM 714 CG TYR A 48 3.103 -6.658 -3.641 1.00 0.00 C ATOM 715 CD1 TYR A 48 1.856 -6.583 -3.011 1.00 0.00 C ATOM 716 CD2 TYR A 48 3.252 -7.394 -4.818 1.00 0.00 C ATOM 717 CE1 TYR A 48 0.756 -7.244 -3.566 1.00 0.00 C ATOM 718 CE2 TYR A 48 2.155 -8.058 -5.372 1.00 0.00 C ATOM 719 CZ TYR A 48 0.906 -7.982 -4.746 1.00 0.00 C ATOM 720 OH TYR A 48 -0.175 -8.633 -5.298 1.00 0.00 O ATOM 0 H TYR A 48 3.291 -3.946 -4.635 1.00 0.00 H new ATOM 0 HA TYR A 48 3.505 -4.425 -1.665 1.00 0.00 H new ATOM 0 HB2 TYR A 48 5.105 -5.927 -3.791 1.00 0.00 H new ATOM 0 HB3 TYR A 48 4.660 -6.479 -2.188 1.00 0.00 H new ATOM 0 HD1 TYR A 48 1.743 -6.016 -2.099 1.00 0.00 H new ATOM 0 HD2 TYR A 48 4.217 -7.450 -5.301 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -0.209 -7.185 -3.085 1.00 0.00 H new ATOM 0 HE2 TYR A 48 2.271 -8.629 -6.282 1.00 0.00 H new ATOM 0 HH TYR A 48 0.104 -9.096 -6.115 1.00 0.00 H new ATOM 730 N LEU A 49 5.633 -3.180 -1.497 1.00 0.00 N ATOM 731 CA LEU A 49 6.922 -2.437 -1.358 1.00 0.00 C ATOM 732 C LEU A 49 7.539 -2.822 -0.015 1.00 0.00 C ATOM 733 O LEU A 49 6.826 -3.084 0.928 1.00 0.00 O ATOM 734 CB LEU A 49 6.618 -0.934 -1.429 1.00 0.00 C ATOM 735 CG LEU A 49 5.618 -0.515 -0.350 1.00 0.00 C ATOM 736 CD1 LEU A 49 5.717 1.002 -0.147 1.00 0.00 C ATOM 737 CD2 LEU A 49 4.194 -0.880 -0.790 1.00 0.00 C ATOM 0 H LEU A 49 5.097 -3.265 -0.633 1.00 0.00 H new ATOM 0 HA LEU A 49 7.627 -2.684 -2.152 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.542 -0.368 -1.310 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.218 -0.688 -2.413 1.00 0.00 H new ATOM 0 HG LEU A 49 5.845 -1.032 0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.008 1.313 0.620 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.728 1.262 0.166 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.485 1.510 -1.083 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.486 -0.579 -0.018 1.00 0.00 H new ATOM 0 HD22 LEU A 49 3.957 -0.364 -1.720 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.126 -1.957 -0.945 1.00 0.00 H new ATOM 749 N CYS A 50 8.841 -2.877 0.085 1.00 0.00 N ATOM 750 CA CYS A 50 9.475 -3.269 1.373 1.00 0.00 C ATOM 751 C CYS A 50 9.857 -2.028 2.172 1.00 0.00 C ATOM 752 O CYS A 50 9.862 -0.923 1.665 1.00 0.00 O ATOM 753 CB CYS A 50 10.697 -4.132 1.010 1.00 0.00 C ATOM 754 SG CYS A 50 11.912 -3.166 0.085 1.00 0.00 S ATOM 0 H CYS A 50 9.492 -2.667 -0.672 1.00 0.00 H new ATOM 0 HA CYS A 50 8.795 -3.837 2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.153 -4.525 1.919 1.00 0.00 H new ATOM 0 HB3 CYS A 50 10.379 -4.989 0.417 1.00 0.00 H new ATOM 0 HG CYS A 50 11.325 -2.148 -0.471 1.00 0.00 H new ATOM 759 N LEU A 51 10.148 -2.209 3.430 1.00 0.00 N ATOM 760 CA LEU A 51 10.498 -1.054 4.303 1.00 0.00 C ATOM 761 C LEU A 51 11.695 -0.294 3.731 1.00 0.00 C ATOM 762 O LEU A 51 11.842 0.896 3.939 1.00 0.00 O ATOM 763 CB LEU A 51 10.857 -1.664 5.658 1.00 0.00 C ATOM 764 CG LEU A 51 10.671 -0.619 6.760 1.00 0.00 C ATOM 765 CD1 LEU A 51 9.235 -0.678 7.284 1.00 0.00 C ATOM 766 CD2 LEU A 51 11.640 -0.912 7.906 1.00 0.00 C ATOM 0 H LEU A 51 10.158 -3.117 3.895 1.00 0.00 H new ATOM 0 HA LEU A 51 9.676 -0.343 4.381 1.00 0.00 H new ATOM 0 HB2 LEU A 51 10.227 -2.531 5.856 1.00 0.00 H new ATOM 0 HB3 LEU A 51 11.889 -2.016 5.647 1.00 0.00 H new ATOM 0 HG LEU A 51 10.870 0.374 6.356 1.00 0.00 H new ATOM 0 HD11 LEU A 51 9.103 0.067 8.069 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.541 -0.472 6.469 1.00 0.00 H new ATOM 0 HD13 LEU A 51 9.036 -1.670 7.688 1.00 0.00 H new ATOM 0 HD21 LEU A 51 11.509 -0.169 8.692 1.00 0.00 H new ATOM 0 HD22 LEU A 51 11.438 -1.905 8.308 1.00 0.00 H new ATOM 0 HD23 LEU A 51 12.664 -0.872 7.536 1.00 0.00 H new ATOM 778 N ASN A 52 12.555 -0.980 3.020 1.00 0.00 N ATOM 779 CA ASN A 52 13.752 -0.301 2.442 1.00 0.00 C ATOM 780 C ASN A 52 13.323 0.822 1.493 1.00 0.00 C ATOM 781 O ASN A 52 13.756 1.947 1.628 1.00 0.00 O ATOM 782 CB ASN A 52 14.495 -1.389 1.666 1.00 0.00 C ATOM 783 CG ASN A 52 15.903 -0.904 1.327 1.00 0.00 C ATOM 784 OD1 ASN A 52 16.083 -0.076 0.455 1.00 0.00 O ATOM 785 ND2 ASN A 52 16.918 -1.388 1.988 1.00 0.00 N ATOM 0 H ASN A 52 12.479 -1.977 2.816 1.00 0.00 H new ATOM 0 HA ASN A 52 14.374 0.151 3.214 1.00 0.00 H new ATOM 0 HB2 ASN A 52 14.547 -2.302 2.259 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.953 -1.633 0.752 1.00 0.00 H new ATOM 0 HD21 ASN A 52 17.864 -1.072 1.774 1.00 0.00 H new ATOM 0 HD22 ASN A 52 16.766 -2.083 2.719 1.00 0.00 H new ATOM 792 N CYS A 53 12.457 0.533 0.550 1.00 0.00 N ATOM 793 CA CYS A 53 11.987 1.605 -0.387 1.00 0.00 C ATOM 794 C CYS A 53 10.747 2.294 0.186 1.00 0.00 C ATOM 795 O CYS A 53 10.489 3.454 -0.082 1.00 0.00 O ATOM 796 CB CYS A 53 11.699 0.920 -1.730 1.00 0.00 C ATOM 797 SG CYS A 53 10.374 -0.307 -1.569 1.00 0.00 S ATOM 0 H CYS A 53 12.058 -0.392 0.389 1.00 0.00 H new ATOM 0 HA CYS A 53 12.737 2.384 -0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 53 11.417 1.669 -2.470 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.604 0.436 -2.096 1.00 0.00 H new ATOM 0 HG CYS A 53 10.194 -0.589 -0.313 1.00 0.00 H new ATOM 802 N LEU A 54 9.985 1.589 0.983 1.00 0.00 N ATOM 803 CA LEU A 54 8.761 2.191 1.593 1.00 0.00 C ATOM 804 C LEU A 54 9.153 3.401 2.448 1.00 0.00 C ATOM 805 O LEU A 54 8.477 4.402 2.446 1.00 0.00 O ATOM 806 CB LEU A 54 8.149 1.066 2.447 1.00 0.00 C ATOM 807 CG LEU A 54 7.081 1.616 3.405 1.00 0.00 C ATOM 808 CD1 LEU A 54 5.937 2.242 2.612 1.00 0.00 C ATOM 809 CD2 LEU A 54 6.536 0.477 4.270 1.00 0.00 C ATOM 0 H LEU A 54 10.159 0.617 1.239 1.00 0.00 H new ATOM 0 HA LEU A 54 8.048 2.553 0.852 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.705 0.312 1.797 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.934 0.571 3.019 1.00 0.00 H new ATOM 0 HG LEU A 54 7.533 2.377 4.041 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.186 2.629 3.301 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.322 3.058 2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.485 1.487 1.968 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.778 0.867 4.950 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.092 -0.285 3.630 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.349 0.037 4.847 1.00 0.00 H new ATOM 821 N THR A 55 10.228 3.308 3.179 1.00 0.00 N ATOM 822 CA THR A 55 10.655 4.460 4.034 1.00 0.00 C ATOM 823 C THR A 55 11.033 5.666 3.159 1.00 0.00 C ATOM 824 O THR A 55 10.651 6.786 3.444 1.00 0.00 O ATOM 825 CB THR A 55 11.875 3.949 4.806 1.00 0.00 C ATOM 826 OG1 THR A 55 11.488 2.841 5.609 1.00 0.00 O ATOM 827 CG2 THR A 55 12.425 5.060 5.704 1.00 0.00 C ATOM 0 H THR A 55 10.832 2.487 3.224 1.00 0.00 H new ATOM 0 HA THR A 55 9.861 4.794 4.701 1.00 0.00 H new ATOM 0 HB THR A 55 12.648 3.644 4.101 1.00 0.00 H new ATOM 0 HG1 THR A 55 11.847 2.015 5.222 1.00 0.00 H new ATOM 0 HG21 THR A 55 13.293 4.690 6.250 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.719 5.912 5.091 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.656 5.370 6.411 1.00 0.00 H new ATOM 835 N LEU A 56 11.787 5.450 2.109 1.00 0.00 N ATOM 836 CA LEU A 56 12.198 6.594 1.232 1.00 0.00 C ATOM 837 C LEU A 56 10.975 7.245 0.585 1.00 0.00 C ATOM 838 O LEU A 56 10.872 8.456 0.527 1.00 0.00 O ATOM 839 CB LEU A 56 13.125 5.990 0.169 1.00 0.00 C ATOM 840 CG LEU A 56 14.562 5.887 0.708 1.00 0.00 C ATOM 841 CD1 LEU A 56 15.092 7.284 1.044 1.00 0.00 C ATOM 842 CD2 LEU A 56 14.593 5.015 1.968 1.00 0.00 C ATOM 0 H LEU A 56 12.135 4.536 1.821 1.00 0.00 H new ATOM 0 HA LEU A 56 12.701 7.377 1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 56 12.765 5.002 -0.117 1.00 0.00 H new ATOM 0 HB3 LEU A 56 13.110 6.607 -0.729 1.00 0.00 H new ATOM 0 HG LEU A 56 15.191 5.433 -0.057 1.00 0.00 H new ATOM 0 HD11 LEU A 56 16.110 7.205 1.425 1.00 0.00 H new ATOM 0 HD12 LEU A 56 15.088 7.901 0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 56 14.456 7.742 1.801 1.00 0.00 H new ATOM 0 HD21 LEU A 56 15.615 4.950 2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 56 13.956 5.459 2.733 1.00 0.00 H new ATOM 0 HD23 LEU A 56 14.230 4.016 1.728 1.00 0.00 H new ATOM 854 N LEU A 57 10.043 6.459 0.114 1.00 0.00 N ATOM 855 CA LEU A 57 8.820 7.044 -0.514 1.00 0.00 C ATOM 856 C LEU A 57 7.674 7.120 0.490 1.00 0.00 C ATOM 857 O LEU A 57 6.581 7.527 0.147 1.00 0.00 O ATOM 858 CB LEU A 57 8.432 6.080 -1.631 1.00 0.00 C ATOM 859 CG LEU A 57 9.480 6.127 -2.733 1.00 0.00 C ATOM 860 CD1 LEU A 57 9.269 4.952 -3.687 1.00 0.00 C ATOM 861 CD2 LEU A 57 9.335 7.438 -3.504 1.00 0.00 C ATOM 0 H LEU A 57 10.075 5.440 0.136 1.00 0.00 H new ATOM 0 HA LEU A 57 9.014 8.055 -0.873 1.00 0.00 H new ATOM 0 HB2 LEU A 57 8.348 5.067 -1.238 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.455 6.348 -2.033 1.00 0.00 H new ATOM 0 HG LEU A 57 10.476 6.064 -2.296 1.00 0.00 H new ATOM 0 HD11 LEU A 57 10.020 4.985 -4.477 1.00 0.00 H new ATOM 0 HD12 LEU A 57 9.362 4.016 -3.137 1.00 0.00 H new ATOM 0 HD13 LEU A 57 8.275 5.016 -4.129 1.00 0.00 H new ATOM 0 HD21 LEU A 57 10.083 7.479 -4.296 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.339 7.494 -3.943 1.00 0.00 H new ATOM 0 HD23 LEU A 57 9.480 8.278 -2.824 1.00 0.00 H new ATOM 873 N LEU A 58 7.886 6.696 1.721 1.00 0.00 N ATOM 874 CA LEU A 58 6.771 6.700 2.727 1.00 0.00 C ATOM 875 C LEU A 58 5.653 5.799 2.212 1.00 0.00 C ATOM 876 O LEU A 58 5.610 5.476 1.038 1.00 0.00 O ATOM 877 CB LEU A 58 6.300 8.159 2.847 1.00 0.00 C ATOM 878 CG LEU A 58 6.673 8.720 4.225 1.00 0.00 C ATOM 879 CD1 LEU A 58 5.984 7.900 5.319 1.00 0.00 C ATOM 880 CD2 LEU A 58 8.195 8.664 4.412 1.00 0.00 C ATOM 0 H LEU A 58 8.780 6.349 2.069 1.00 0.00 H new ATOM 0 HA LEU A 58 7.082 6.327 3.703 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.758 8.763 2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.221 8.214 2.703 1.00 0.00 H new ATOM 0 HG LEU A 58 6.343 9.757 4.293 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.251 8.301 6.297 1.00 0.00 H new ATOM 0 HD12 LEU A 58 4.903 7.953 5.188 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.307 6.861 5.253 1.00 0.00 H new ATOM 0 HD21 LEU A 58 8.456 9.063 5.392 1.00 0.00 H new ATOM 0 HD22 LEU A 58 8.533 7.630 4.340 1.00 0.00 H new ATOM 0 HD23 LEU A 58 8.679 9.259 3.637 1.00 0.00 H new ATOM 892 N SER A 59 4.730 5.397 3.047 1.00 0.00 N ATOM 893 CA SER A 59 3.621 4.549 2.524 1.00 0.00 C ATOM 894 C SER A 59 2.824 5.431 1.570 1.00 0.00 C ATOM 895 O SER A 59 2.807 5.221 0.372 1.00 0.00 O ATOM 896 CB SER A 59 2.793 4.133 3.739 1.00 0.00 C ATOM 897 OG SER A 59 3.554 3.232 4.534 1.00 0.00 O ATOM 0 H SER A 59 4.695 5.613 4.043 1.00 0.00 H new ATOM 0 HA SER A 59 3.949 3.655 1.993 1.00 0.00 H new ATOM 0 HB2 SER A 59 2.517 5.010 4.324 1.00 0.00 H new ATOM 0 HB3 SER A 59 1.865 3.660 3.418 1.00 0.00 H new ATOM 0 HG SER A 59 3.029 2.962 5.316 1.00 0.00 H new ATOM 903 N VAL A 60 2.240 6.466 2.100 1.00 0.00 N ATOM 904 CA VAL A 60 1.509 7.441 1.254 1.00 0.00 C ATOM 905 C VAL A 60 1.612 8.825 1.891 1.00 0.00 C ATOM 906 O VAL A 60 0.608 9.425 2.234 1.00 0.00 O ATOM 907 CB VAL A 60 0.054 6.987 1.205 1.00 0.00 C ATOM 908 CG1 VAL A 60 -0.032 5.618 0.535 1.00 0.00 C ATOM 909 CG2 VAL A 60 -0.517 6.911 2.631 1.00 0.00 C ATOM 0 H VAL A 60 2.239 6.679 3.097 1.00 0.00 H new ATOM 0 HA VAL A 60 1.924 7.492 0.247 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.529 7.705 0.629 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.072 5.294 0.501 1.00 0.00 H new ATOM 0 HG12 VAL A 60 0.361 5.684 -0.479 1.00 0.00 H new ATOM 0 HG13 VAL A 60 0.554 4.897 1.105 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.557 6.586 2.590 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.063 6.198 3.218 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.462 7.895 3.098 1.00 0.00 H new ATOM 919 N SER A 61 2.811 9.341 2.070 1.00 0.00 N ATOM 920 CA SER A 61 2.946 10.696 2.705 1.00 0.00 C ATOM 921 C SER A 61 2.046 11.689 1.963 1.00 0.00 C ATOM 922 O SER A 61 1.323 12.466 2.558 1.00 0.00 O ATOM 923 CB SER A 61 4.414 11.081 2.543 1.00 0.00 C ATOM 924 OG SER A 61 4.689 11.320 1.169 1.00 0.00 O ATOM 0 H SER A 61 3.688 8.890 1.808 1.00 0.00 H new ATOM 0 HA SER A 61 2.651 10.697 3.754 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.635 11.972 3.130 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.055 10.284 2.920 1.00 0.00 H new ATOM 0 HG SER A 61 5.631 11.569 1.062 1.00 0.00 H new ATOM 930 N ASN A 62 2.048 11.607 0.662 1.00 0.00 N ATOM 931 CA ASN A 62 1.161 12.473 -0.156 1.00 0.00 C ATOM 932 C ASN A 62 0.364 11.588 -1.116 1.00 0.00 C ATOM 933 O ASN A 62 -0.836 11.721 -1.256 1.00 0.00 O ATOM 934 CB ASN A 62 2.090 13.411 -0.924 1.00 0.00 C ATOM 935 CG ASN A 62 1.259 14.490 -1.623 1.00 0.00 C ATOM 936 OD1 ASN A 62 0.082 14.308 -1.865 1.00 0.00 O ATOM 937 ND2 ASN A 62 1.825 15.617 -1.957 1.00 0.00 N ATOM 0 H ASN A 62 2.635 10.968 0.126 1.00 0.00 H new ATOM 0 HA ASN A 62 0.451 13.041 0.445 1.00 0.00 H new ATOM 0 HB2 ASN A 62 2.805 13.872 -0.242 1.00 0.00 H new ATOM 0 HB3 ASN A 62 2.667 12.849 -1.658 1.00 0.00 H new ATOM 0 HD21 ASN A 62 1.280 16.344 -2.421 1.00 0.00 H new ATOM 0 HD22 ASN A 62 2.813 15.771 -1.755 1.00 0.00 H new ATOM 944 N ARG A 63 1.039 10.683 -1.775 1.00 0.00 N ATOM 945 CA ARG A 63 0.347 9.773 -2.733 1.00 0.00 C ATOM 946 C ARG A 63 1.157 8.486 -2.941 1.00 0.00 C ATOM 947 O ARG A 63 2.370 8.519 -3.007 1.00 0.00 O ATOM 948 CB ARG A 63 0.293 10.570 -4.037 1.00 0.00 C ATOM 949 CG ARG A 63 -0.380 9.735 -5.128 1.00 0.00 C ATOM 950 CD ARG A 63 -0.238 10.454 -6.463 1.00 0.00 C ATOM 951 NE ARG A 63 -1.099 11.666 -6.335 1.00 0.00 N ATOM 952 CZ ARG A 63 -2.404 11.598 -6.519 1.00 0.00 C ATOM 953 NH1 ARG A 63 -3.012 10.449 -6.713 1.00 0.00 N ATOM 954 NH2 ARG A 63 -3.111 12.696 -6.498 1.00 0.00 N ATOM 0 H ARG A 63 2.045 10.535 -1.690 1.00 0.00 H new ATOM 0 HA ARG A 63 -0.638 9.471 -2.377 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -0.259 11.498 -3.884 1.00 0.00 H new ATOM 0 HB3 ARG A 63 1.301 10.846 -4.347 1.00 0.00 H new ATOM 0 HG2 ARG A 63 0.078 8.747 -5.182 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -1.433 9.585 -4.891 1.00 0.00 H new ATOM 0 HD2 ARG A 63 0.800 10.724 -6.659 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -0.564 9.822 -7.289 1.00 0.00 H new ATOM 0 HE ARG A 63 -0.672 12.562 -6.101 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -2.474 9.583 -6.724 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -4.022 10.424 -6.853 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -2.654 13.594 -6.341 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -4.120 12.655 -6.639 1.00 0.00 H new ATOM 968 N CYS A 64 0.491 7.370 -3.109 1.00 0.00 N ATOM 969 CA CYS A 64 1.230 6.103 -3.387 1.00 0.00 C ATOM 970 C CYS A 64 1.395 6.000 -4.913 1.00 0.00 C ATOM 971 O CYS A 64 0.413 5.933 -5.626 1.00 0.00 O ATOM 972 CB CYS A 64 0.365 4.966 -2.842 1.00 0.00 C ATOM 973 SG CYS A 64 1.441 3.617 -2.285 1.00 0.00 S ATOM 0 H CYS A 64 -0.524 7.283 -3.066 1.00 0.00 H new ATOM 0 HA CYS A 64 2.215 6.064 -2.923 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.249 5.323 -2.015 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.317 4.609 -3.614 1.00 0.00 H new ATOM 0 HG CYS A 64 2.104 3.997 -1.233 1.00 0.00 H new ATOM 978 N PRO A 65 2.622 6.055 -5.383 1.00 0.00 N ATOM 979 CA PRO A 65 2.863 6.034 -6.851 1.00 0.00 C ATOM 980 C PRO A 65 2.495 4.691 -7.488 1.00 0.00 C ATOM 981 O PRO A 65 2.032 4.647 -8.614 1.00 0.00 O ATOM 982 CB PRO A 65 4.369 6.289 -6.964 1.00 0.00 C ATOM 983 CG PRO A 65 4.934 5.842 -5.653 1.00 0.00 C ATOM 984 CD PRO A 65 3.880 6.119 -4.622 1.00 0.00 C ATOM 0 HA PRO A 65 2.251 6.768 -7.375 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.803 5.730 -7.793 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.579 7.343 -7.146 1.00 0.00 H new ATOM 0 HG2 PRO A 65 5.183 4.781 -5.679 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.854 6.380 -5.423 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.901 5.381 -3.820 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.019 7.096 -4.160 1.00 0.00 H new ATOM 992 N ILE A 66 2.698 3.602 -6.793 1.00 0.00 N ATOM 993 CA ILE A 66 2.356 2.273 -7.390 1.00 0.00 C ATOM 994 C ILE A 66 0.845 2.045 -7.414 1.00 0.00 C ATOM 995 O ILE A 66 0.299 1.614 -8.415 1.00 0.00 O ATOM 996 CB ILE A 66 3.064 1.221 -6.540 1.00 0.00 C ATOM 997 CG1 ILE A 66 4.574 1.527 -6.480 1.00 0.00 C ATOM 998 CG2 ILE A 66 2.843 -0.159 -7.171 1.00 0.00 C ATOM 999 CD1 ILE A 66 5.179 1.510 -7.892 1.00 0.00 C ATOM 0 H ILE A 66 3.081 3.573 -5.848 1.00 0.00 H new ATOM 0 HA ILE A 66 2.683 2.218 -8.428 1.00 0.00 H new ATOM 0 HB ILE A 66 2.660 1.234 -5.528 1.00 0.00 H new ATOM 0 HG12 ILE A 66 4.736 2.501 -6.019 1.00 0.00 H new ATOM 0 HG13 ILE A 66 5.076 0.790 -5.853 1.00 0.00 H new ATOM 0 HG21 ILE A 66 3.345 -0.918 -6.571 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.775 -0.375 -7.210 1.00 0.00 H new ATOM 0 HG23 ILE A 66 3.251 -0.167 -8.182 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.245 1.728 -7.834 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.033 0.526 -8.338 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.688 2.264 -8.507 1.00 0.00 H new ATOM 1011 N CYS A 67 0.157 2.335 -6.337 1.00 0.00 N ATOM 1012 CA CYS A 67 -1.323 2.137 -6.337 1.00 0.00 C ATOM 1013 C CYS A 67 -1.959 3.059 -7.381 1.00 0.00 C ATOM 1014 O CYS A 67 -3.072 2.840 -7.817 1.00 0.00 O ATOM 1015 CB CYS A 67 -1.813 2.486 -4.928 1.00 0.00 C ATOM 1016 SG CYS A 67 -1.183 1.270 -3.742 1.00 0.00 S ATOM 0 H CYS A 67 0.551 2.696 -5.468 1.00 0.00 H new ATOM 0 HA CYS A 67 -1.595 1.112 -6.590 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -1.476 3.485 -4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.903 2.500 -4.905 1.00 0.00 H new ATOM 0 HG CYS A 67 -1.600 1.572 -2.548 1.00 0.00 H new ATOM 1021 N LYS A 68 -1.252 4.092 -7.798 1.00 0.00 N ATOM 1022 CA LYS A 68 -1.800 5.034 -8.825 1.00 0.00 C ATOM 1023 C LYS A 68 -3.138 5.603 -8.366 1.00 0.00 C ATOM 1024 O LYS A 68 -3.969 5.978 -9.172 1.00 0.00 O ATOM 1025 CB LYS A 68 -1.984 4.194 -10.092 1.00 0.00 C ATOM 1026 CG LYS A 68 -1.565 5.008 -11.314 1.00 0.00 C ATOM 1027 CD LYS A 68 -1.602 4.114 -12.552 1.00 0.00 C ATOM 1028 CE LYS A 68 -1.200 4.932 -13.779 1.00 0.00 C ATOM 1029 NZ LYS A 68 -1.272 3.976 -14.917 1.00 0.00 N ATOM 0 H LYS A 68 -0.315 4.320 -7.466 1.00 0.00 H new ATOM 0 HA LYS A 68 -1.135 5.881 -8.993 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -1.387 3.284 -10.027 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.025 3.886 -10.188 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -2.234 5.859 -11.445 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -0.562 5.410 -11.171 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -0.924 3.270 -12.425 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -2.602 3.702 -12.687 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -1.873 5.776 -13.929 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -0.196 5.341 -13.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -1.009 4.464 -15.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -0.616 3.187 -14.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -2.241 3.608 -15.001 1.00 0.00 H new ATOM 1043 N MET A 69 -3.351 5.672 -7.079 1.00 0.00 N ATOM 1044 CA MET A 69 -4.643 6.221 -6.575 1.00 0.00 C ATOM 1045 C MET A 69 -4.404 7.288 -5.493 1.00 0.00 C ATOM 1046 O MET A 69 -3.454 7.200 -4.739 1.00 0.00 O ATOM 1047 CB MET A 69 -5.405 5.028 -6.009 1.00 0.00 C ATOM 1048 CG MET A 69 -6.019 4.236 -7.163 1.00 0.00 C ATOM 1049 SD MET A 69 -7.087 2.934 -6.502 1.00 0.00 S ATOM 1050 CE MET A 69 -8.563 3.952 -6.263 1.00 0.00 C ATOM 0 H MET A 69 -2.692 5.374 -6.360 1.00 0.00 H new ATOM 0 HA MET A 69 -5.205 6.713 -7.369 1.00 0.00 H new ATOM 0 HB2 MET A 69 -4.734 4.392 -5.431 1.00 0.00 H new ATOM 0 HB3 MET A 69 -6.186 5.368 -5.329 1.00 0.00 H new ATOM 0 HG2 MET A 69 -6.594 4.900 -7.808 1.00 0.00 H new ATOM 0 HG3 MET A 69 -5.232 3.798 -7.777 1.00 0.00 H new ATOM 0 HE1 MET A 69 -9.017 3.714 -5.301 1.00 0.00 H new ATOM 0 HE2 MET A 69 -8.285 5.006 -6.282 1.00 0.00 H new ATOM 0 HE3 MET A 69 -9.277 3.750 -7.061 1.00 0.00 H new ATOM 1060 N PRO A 70 -5.275 8.277 -5.461 1.00 0.00 N ATOM 1061 CA PRO A 70 -5.144 9.374 -4.475 1.00 0.00 C ATOM 1062 C PRO A 70 -5.696 8.957 -3.109 1.00 0.00 C ATOM 1063 O PRO A 70 -6.526 8.075 -3.006 1.00 0.00 O ATOM 1064 CB PRO A 70 -5.990 10.493 -5.071 1.00 0.00 C ATOM 1065 CG PRO A 70 -7.006 9.810 -5.935 1.00 0.00 C ATOM 1066 CD PRO A 70 -6.452 8.466 -6.327 1.00 0.00 C ATOM 0 HA PRO A 70 -4.107 9.662 -4.305 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -6.471 11.080 -4.289 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -5.377 11.180 -5.654 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -7.947 9.693 -5.397 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -7.218 10.409 -6.821 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -7.187 7.675 -6.174 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -6.175 8.444 -7.381 1.00 0.00 H new ATOM 1074 N LEU A 71 -5.250 9.606 -2.065 1.00 0.00 N ATOM 1075 CA LEU A 71 -5.752 9.280 -0.698 1.00 0.00 C ATOM 1076 C LEU A 71 -6.494 10.489 -0.118 1.00 0.00 C ATOM 1077 O LEU A 71 -5.890 11.339 0.503 1.00 0.00 O ATOM 1078 CB LEU A 71 -4.505 8.972 0.120 1.00 0.00 C ATOM 1079 CG LEU A 71 -3.911 7.653 -0.358 1.00 0.00 C ATOM 1080 CD1 LEU A 71 -2.883 7.931 -1.453 1.00 0.00 C ATOM 1081 CD2 LEU A 71 -3.238 6.952 0.820 1.00 0.00 C ATOM 0 H LEU A 71 -4.555 10.352 -2.102 1.00 0.00 H new ATOM 0 HA LEU A 71 -6.450 8.443 -0.698 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.776 9.775 0.011 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.755 8.910 1.179 1.00 0.00 H new ATOM 0 HG LEU A 71 -4.698 7.013 -0.758 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.455 6.990 -1.798 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.368 8.437 -2.288 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.091 8.565 -1.056 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.811 6.007 0.485 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -2.447 7.587 1.218 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.976 6.761 1.599 1.00 0.00 H new