USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=17 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 -134:sc= 0.397 USER MOD Set 1.2: A 47 HIS : no HE2:sc= -13.1! C(o=-13!,f=-13!) USER MOD Set 1.3: A 64 CYS SG : rot 163:sc= 0.159 USER MOD Set 1.4: A 67 CYS SG : rot -175:sc= -0.807 USER MOD Set 2.1: A 31 CYS SG : rot -130:sc= -1.85! USER MOD Set 2.2: A 33 SER OG : rot -72:sc= -0.033 USER MOD Set 2.3: A 34 CYS SG : rot 90:sc= 1.76 USER MOD Set 2.4: A 50 CYS SG : rot -112:sc= 0.337 USER MOD Set 2.5: A 52 ASN : amide:sc= -0.125 K(o=-1.8,f=-2.3) USER MOD Set 2.6: A 53 CYS SG : rot -74:sc= -1.85! USER MOD Single : A 29 GLN :FLIP amide:sc= -0.175 F(o=-0.72,f=-0.17) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 ASN : amide:sc= -0.428 K(o=-0.43,f=-1.3!) USER MOD Single : A 39 LYS NZ :NH3+ 152:sc= -0.106 (180deg=-1.02) USER MOD Single : A 45 ASN : amide:sc= -0.0149 K(o=-0.015,f=-1.5!) USER MOD Single : A 46 ASN :FLIP amide:sc=-0.00373 F(o=-0.78,f=-0.0037) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 74:sc= 0.716 USER MOD Single : A 59 SER OG : rot 180:sc= -0.222 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.0594 K(o=-0.059,f=-1.8!) USER MOD Single : A 68 LYS NZ :NH3+ -157:sc= -0.0388 (180deg=-0.749) USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 412 N GLN A 29 4.149 -11.766 -2.819 1.00 0.00 N ATOM 413 CA GLN A 29 4.604 -10.452 -2.280 1.00 0.00 C ATOM 414 C GLN A 29 6.108 -10.277 -2.496 1.00 0.00 C ATOM 415 O GLN A 29 6.923 -10.704 -1.701 1.00 0.00 O ATOM 416 CB GLN A 29 4.252 -10.453 -0.785 1.00 0.00 C ATOM 417 CG GLN A 29 4.792 -11.714 -0.096 1.00 0.00 C ATOM 418 CD GLN A 29 3.668 -12.742 0.043 1.00 0.00 C ATOM 419 OE1 GLN A 29 3.916 -13.997 -0.210 1.00 0.00 O flip ATOM 420 NE2 GLN A 29 2.553 -12.399 0.387 1.00 0.00 N flip ATOM 0 HA GLN A 29 4.117 -9.621 -2.790 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.670 -9.566 -0.308 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.170 -10.401 -0.662 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.614 -12.134 -0.676 1.00 0.00 H new ATOM 0 HG3 GLN A 29 5.192 -11.462 0.886 1.00 0.00 H new ATOM 0 HE21 GLN A 29 2.360 -11.417 0.585 1.00 0.00 H new ATOM 0 HE22 GLN A 29 1.811 -13.093 0.478 1.00 0.00 H new ATOM 429 N PHE A 30 6.469 -9.639 -3.573 1.00 0.00 N ATOM 430 CA PHE A 30 7.911 -9.391 -3.871 1.00 0.00 C ATOM 431 C PHE A 30 8.079 -7.951 -4.364 1.00 0.00 C ATOM 432 O PHE A 30 7.298 -7.478 -5.169 1.00 0.00 O ATOM 433 CB PHE A 30 8.266 -10.387 -4.975 1.00 0.00 C ATOM 434 CG PHE A 30 8.295 -11.780 -4.396 1.00 0.00 C ATOM 435 CD1 PHE A 30 7.118 -12.535 -4.329 1.00 0.00 C ATOM 436 CD2 PHE A 30 9.499 -12.316 -3.929 1.00 0.00 C ATOM 437 CE1 PHE A 30 7.146 -13.827 -3.791 1.00 0.00 C ATOM 438 CE2 PHE A 30 9.528 -13.608 -3.392 1.00 0.00 C ATOM 439 CZ PHE A 30 8.351 -14.364 -3.323 1.00 0.00 C ATOM 0 H PHE A 30 5.820 -9.273 -4.270 1.00 0.00 H new ATOM 0 HA PHE A 30 8.554 -9.518 -3.000 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.535 -10.331 -5.781 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.236 -10.139 -5.407 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.189 -12.121 -4.692 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.407 -11.733 -3.983 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.238 -14.409 -3.737 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.458 -14.022 -3.031 1.00 0.00 H new ATOM 0 HZ PHE A 30 8.373 -15.361 -2.909 1.00 0.00 H new ATOM 449 N CYS A 31 9.083 -7.248 -3.895 1.00 0.00 N ATOM 450 CA CYS A 31 9.274 -5.840 -4.357 1.00 0.00 C ATOM 451 C CYS A 31 9.915 -5.842 -5.742 1.00 0.00 C ATOM 452 O CYS A 31 11.060 -6.216 -5.907 1.00 0.00 O ATOM 453 CB CYS A 31 10.205 -5.184 -3.333 1.00 0.00 C ATOM 454 SG CYS A 31 9.996 -3.383 -3.384 1.00 0.00 S ATOM 0 H CYS A 31 9.770 -7.585 -3.220 1.00 0.00 H new ATOM 0 HA CYS A 31 8.330 -5.300 -4.431 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.983 -5.558 -2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 31 11.241 -5.446 -3.548 1.00 0.00 H new ATOM 0 HG CYS A 31 11.161 -2.813 -3.472 1.00 0.00 H new ATOM 459 N LYS A 32 9.182 -5.425 -6.735 1.00 0.00 N ATOM 460 CA LYS A 32 9.738 -5.390 -8.117 1.00 0.00 C ATOM 461 C LYS A 32 10.278 -3.989 -8.439 1.00 0.00 C ATOM 462 O LYS A 32 10.909 -3.786 -9.460 1.00 0.00 O ATOM 463 CB LYS A 32 8.552 -5.736 -9.022 1.00 0.00 C ATOM 464 CG LYS A 32 9.013 -5.828 -10.480 1.00 0.00 C ATOM 465 CD LYS A 32 9.969 -7.012 -10.640 1.00 0.00 C ATOM 466 CE LYS A 32 10.348 -7.168 -12.114 1.00 0.00 C ATOM 467 NZ LYS A 32 11.284 -8.328 -12.148 1.00 0.00 N ATOM 0 H LYS A 32 8.217 -5.105 -6.649 1.00 0.00 H new ATOM 0 HA LYS A 32 10.569 -6.082 -8.249 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.111 -6.683 -8.711 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.776 -4.976 -8.925 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.152 -5.951 -11.137 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.510 -4.904 -10.774 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.864 -6.854 -10.038 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.498 -7.925 -10.276 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.468 -7.352 -12.731 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.823 -6.265 -12.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.590 -8.499 -13.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.115 -8.121 -11.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.802 -9.174 -11.783 1.00 0.00 H new ATOM 481 N SER A 33 10.025 -3.014 -7.588 1.00 0.00 N ATOM 482 CA SER A 33 10.517 -1.634 -7.882 1.00 0.00 C ATOM 483 C SER A 33 12.028 -1.515 -7.646 1.00 0.00 C ATOM 484 O SER A 33 12.782 -1.292 -8.574 1.00 0.00 O ATOM 485 CB SER A 33 9.759 -0.737 -6.903 1.00 0.00 C ATOM 486 OG SER A 33 10.082 -1.124 -5.573 1.00 0.00 O ATOM 0 H SER A 33 9.506 -3.117 -6.716 1.00 0.00 H new ATOM 0 HA SER A 33 10.349 -1.361 -8.924 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.025 0.307 -7.066 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.685 -0.822 -7.069 1.00 0.00 H new ATOM 0 HG SER A 33 9.661 -1.986 -5.372 1.00 0.00 H new ATOM 492 N CYS A 34 12.484 -1.663 -6.420 1.00 0.00 N ATOM 493 CA CYS A 34 13.955 -1.555 -6.158 1.00 0.00 C ATOM 494 C CYS A 34 14.693 -2.867 -6.487 1.00 0.00 C ATOM 495 O CYS A 34 15.749 -2.847 -7.083 1.00 0.00 O ATOM 496 CB CYS A 34 14.108 -1.143 -4.679 1.00 0.00 C ATOM 497 SG CYS A 34 13.572 -2.465 -3.566 1.00 0.00 S ATOM 0 H CYS A 34 11.907 -1.852 -5.600 1.00 0.00 H new ATOM 0 HA CYS A 34 14.414 -0.809 -6.806 1.00 0.00 H new ATOM 0 HB2 CYS A 34 15.149 -0.894 -4.475 1.00 0.00 H new ATOM 0 HB3 CYS A 34 13.522 -0.244 -4.488 1.00 0.00 H new ATOM 0 HG CYS A 34 14.581 -3.237 -3.292 1.00 0.00 H new ATOM 502 N TRP A 35 14.148 -4.005 -6.102 1.00 0.00 N ATOM 503 CA TRP A 35 14.820 -5.329 -6.380 1.00 0.00 C ATOM 504 C TRP A 35 14.081 -6.451 -5.646 1.00 0.00 C ATOM 505 O TRP A 35 13.252 -6.203 -4.791 1.00 0.00 O ATOM 506 CB TRP A 35 16.265 -5.242 -5.836 1.00 0.00 C ATOM 507 CG TRP A 35 16.276 -4.620 -4.471 1.00 0.00 C ATOM 508 CD1 TRP A 35 15.805 -5.203 -3.343 1.00 0.00 C ATOM 509 CD2 TRP A 35 16.764 -3.305 -4.077 1.00 0.00 C ATOM 510 NE1 TRP A 35 15.973 -4.327 -2.287 1.00 0.00 N ATOM 511 CE2 TRP A 35 16.561 -3.146 -2.687 1.00 0.00 C ATOM 512 CE3 TRP A 35 17.362 -2.243 -4.785 1.00 0.00 C ATOM 513 CZ2 TRP A 35 16.932 -1.978 -2.022 1.00 0.00 C ATOM 514 CZ3 TRP A 35 17.737 -1.066 -4.118 1.00 0.00 C ATOM 515 CH2 TRP A 35 17.522 -0.934 -2.738 1.00 0.00 C ATOM 0 H TRP A 35 13.261 -4.075 -5.604 1.00 0.00 H new ATOM 0 HA TRP A 35 14.813 -5.540 -7.449 1.00 0.00 H new ATOM 0 HB2 TRP A 35 16.704 -6.239 -5.791 1.00 0.00 H new ATOM 0 HB3 TRP A 35 16.881 -4.653 -6.516 1.00 0.00 H new ATOM 0 HD1 TRP A 35 15.370 -6.189 -3.279 1.00 0.00 H new ATOM 0 HE1 TRP A 35 15.695 -4.530 -1.327 1.00 0.00 H new ATOM 0 HE3 TRP A 35 17.533 -2.335 -5.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 16.764 -1.881 -0.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 18.193 -0.258 -4.670 1.00 0.00 H new ATOM 0 HH2 TRP A 35 17.812 -0.026 -2.230 1.00 0.00 H new ATOM 526 N PHE A 36 14.387 -7.685 -5.965 1.00 0.00 N ATOM 527 CA PHE A 36 13.711 -8.833 -5.282 1.00 0.00 C ATOM 528 C PHE A 36 14.296 -9.034 -3.874 1.00 0.00 C ATOM 529 O PHE A 36 15.488 -9.210 -3.710 1.00 0.00 O ATOM 530 CB PHE A 36 13.959 -10.063 -6.185 1.00 0.00 C ATOM 531 CG PHE A 36 15.428 -10.458 -6.210 1.00 0.00 C ATOM 532 CD1 PHE A 36 16.294 -9.899 -7.160 1.00 0.00 C ATOM 533 CD2 PHE A 36 15.916 -11.397 -5.291 1.00 0.00 C ATOM 534 CE1 PHE A 36 17.642 -10.277 -7.190 1.00 0.00 C ATOM 535 CE2 PHE A 36 17.265 -11.774 -5.320 1.00 0.00 C ATOM 536 CZ PHE A 36 18.128 -11.212 -6.268 1.00 0.00 C ATOM 0 H PHE A 36 15.076 -7.947 -6.670 1.00 0.00 H new ATOM 0 HA PHE A 36 12.643 -8.661 -5.148 1.00 0.00 H new ATOM 0 HB2 PHE A 36 13.363 -10.903 -5.828 1.00 0.00 H new ATOM 0 HB3 PHE A 36 13.624 -9.843 -7.199 1.00 0.00 H new ATOM 0 HD1 PHE A 36 15.921 -9.176 -7.870 1.00 0.00 H new ATOM 0 HD2 PHE A 36 15.251 -11.831 -4.559 1.00 0.00 H new ATOM 0 HE1 PHE A 36 18.307 -9.847 -7.925 1.00 0.00 H new ATOM 0 HE2 PHE A 36 17.639 -12.498 -4.611 1.00 0.00 H new ATOM 0 HZ PHE A 36 19.169 -11.500 -6.288 1.00 0.00 H new ATOM 546 N GLU A 37 13.462 -8.997 -2.859 1.00 0.00 N ATOM 547 CA GLU A 37 13.965 -9.178 -1.463 1.00 0.00 C ATOM 548 C GLU A 37 12.802 -9.406 -0.485 1.00 0.00 C ATOM 549 O GLU A 37 11.887 -8.608 -0.398 1.00 0.00 O ATOM 550 CB GLU A 37 14.691 -7.871 -1.137 1.00 0.00 C ATOM 551 CG GLU A 37 15.314 -7.965 0.260 1.00 0.00 C ATOM 552 CD GLU A 37 16.151 -6.717 0.564 1.00 0.00 C ATOM 553 OE1 GLU A 37 16.008 -5.734 -0.142 1.00 0.00 O ATOM 554 OE2 GLU A 37 16.927 -6.768 1.504 1.00 0.00 O ATOM 0 H GLU A 37 12.456 -8.849 -2.940 1.00 0.00 H new ATOM 0 HA GLU A 37 14.616 -10.048 -1.374 1.00 0.00 H new ATOM 0 HB2 GLU A 37 15.465 -7.678 -1.880 1.00 0.00 H new ATOM 0 HB3 GLU A 37 13.993 -7.035 -1.180 1.00 0.00 H new ATOM 0 HG2 GLU A 37 14.528 -8.073 1.008 1.00 0.00 H new ATOM 0 HG3 GLU A 37 15.941 -8.854 0.325 1.00 0.00 H new ATOM 561 N ASN A 38 12.843 -10.485 0.257 1.00 0.00 N ATOM 562 CA ASN A 38 11.757 -10.773 1.246 1.00 0.00 C ATOM 563 C ASN A 38 12.244 -10.494 2.677 1.00 0.00 C ATOM 564 O ASN A 38 11.631 -10.913 3.640 1.00 0.00 O ATOM 565 CB ASN A 38 11.446 -12.258 1.071 1.00 0.00 C ATOM 566 CG ASN A 38 10.781 -12.484 -0.287 1.00 0.00 C ATOM 567 OD1 ASN A 38 11.236 -13.291 -1.071 1.00 0.00 O ATOM 568 ND2 ASN A 38 9.715 -11.799 -0.598 1.00 0.00 N ATOM 0 H ASN A 38 13.586 -11.183 0.220 1.00 0.00 H new ATOM 0 HA ASN A 38 10.880 -10.147 1.083 1.00 0.00 H new ATOM 0 HB2 ASN A 38 12.363 -12.843 1.140 1.00 0.00 H new ATOM 0 HB3 ASN A 38 10.789 -12.599 1.871 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.263 -11.941 -1.501 1.00 0.00 H new ATOM 0 HD22 ASN A 38 9.334 -11.121 0.062 1.00 0.00 H new ATOM 575 N LYS A 39 13.346 -9.800 2.820 1.00 0.00 N ATOM 576 CA LYS A 39 13.889 -9.500 4.183 1.00 0.00 C ATOM 577 C LYS A 39 12.897 -8.670 5.004 1.00 0.00 C ATOM 578 O LYS A 39 12.658 -8.950 6.164 1.00 0.00 O ATOM 579 CB LYS A 39 15.168 -8.699 3.927 1.00 0.00 C ATOM 580 CG LYS A 39 15.879 -8.421 5.252 1.00 0.00 C ATOM 581 CD LYS A 39 17.179 -7.660 4.980 1.00 0.00 C ATOM 582 CE LYS A 39 17.893 -7.370 6.303 1.00 0.00 C ATOM 583 NZ LYS A 39 18.247 -8.705 6.861 1.00 0.00 N ATOM 0 H LYS A 39 13.897 -9.426 2.047 1.00 0.00 H new ATOM 0 HA LYS A 39 14.073 -10.411 4.753 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.828 -9.253 3.259 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.926 -7.760 3.429 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.234 -7.838 5.909 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.094 -9.358 5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.826 -8.247 4.328 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.963 -6.727 4.460 1.00 0.00 H new ATOM 0 HE2 LYS A 39 18.783 -6.762 6.144 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.247 -6.817 6.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.095 -8.618 7.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.456 -9.062 7.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.437 -9.367 6.082 1.00 0.00 H new ATOM 597 N GLY A 40 12.327 -7.649 4.418 1.00 0.00 N ATOM 598 CA GLY A 40 11.358 -6.794 5.169 1.00 0.00 C ATOM 599 C GLY A 40 10.384 -6.150 4.186 1.00 0.00 C ATOM 600 O GLY A 40 10.244 -4.943 4.135 1.00 0.00 O ATOM 0 H GLY A 40 12.491 -7.370 3.451 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.813 -7.395 5.897 1.00 0.00 H new ATOM 0 HA3 GLY A 40 11.891 -6.024 5.727 1.00 0.00 H new ATOM 604 N LEU A 41 9.719 -6.952 3.399 1.00 0.00 N ATOM 605 CA LEU A 41 8.756 -6.404 2.400 1.00 0.00 C ATOM 606 C LEU A 41 7.466 -5.931 3.079 1.00 0.00 C ATOM 607 O LEU A 41 7.017 -6.497 4.058 1.00 0.00 O ATOM 608 CB LEU A 41 8.464 -7.567 1.451 1.00 0.00 C ATOM 609 CG LEU A 41 7.481 -7.111 0.371 1.00 0.00 C ATOM 610 CD1 LEU A 41 8.169 -6.111 -0.554 1.00 0.00 C ATOM 611 CD2 LEU A 41 7.028 -8.319 -0.437 1.00 0.00 C ATOM 0 H LEU A 41 9.802 -7.969 3.405 1.00 0.00 H new ATOM 0 HA LEU A 41 9.165 -5.538 1.880 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.389 -7.916 0.992 1.00 0.00 H new ATOM 0 HB3 LEU A 41 8.047 -8.407 2.006 1.00 0.00 H new ATOM 0 HG LEU A 41 6.618 -6.638 0.839 1.00 0.00 H new ATOM 0 HD11 LEU A 41 7.469 -5.786 -1.324 1.00 0.00 H new ATOM 0 HD12 LEU A 41 8.499 -5.248 0.024 1.00 0.00 H new ATOM 0 HD13 LEU A 41 9.031 -6.584 -1.024 1.00 0.00 H new ATOM 0 HD21 LEU A 41 6.327 -7.999 -1.208 1.00 0.00 H new ATOM 0 HD22 LEU A 41 7.893 -8.789 -0.905 1.00 0.00 H new ATOM 0 HD23 LEU A 41 6.539 -9.036 0.223 1.00 0.00 H new ATOM 623 N VAL A 42 6.858 -4.912 2.534 1.00 0.00 N ATOM 624 CA VAL A 42 5.579 -4.390 3.092 1.00 0.00 C ATOM 625 C VAL A 42 4.502 -4.541 2.019 1.00 0.00 C ATOM 626 O VAL A 42 4.689 -4.132 0.887 1.00 0.00 O ATOM 627 CB VAL A 42 5.846 -2.916 3.401 1.00 0.00 C ATOM 628 CG1 VAL A 42 4.583 -2.269 3.970 1.00 0.00 C ATOM 629 CG2 VAL A 42 6.975 -2.806 4.431 1.00 0.00 C ATOM 0 H VAL A 42 7.200 -4.412 1.713 1.00 0.00 H new ATOM 0 HA VAL A 42 5.244 -4.916 3.986 1.00 0.00 H new ATOM 0 HB VAL A 42 6.134 -2.405 2.482 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.779 -1.219 4.188 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.776 -2.344 3.241 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.293 -2.782 4.887 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.165 -1.756 4.651 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.684 -3.322 5.346 1.00 0.00 H new ATOM 0 HG23 VAL A 42 7.880 -3.262 4.029 1.00 0.00 H new ATOM 639 N GLU A 43 3.397 -5.158 2.345 1.00 0.00 N ATOM 640 CA GLU A 43 2.335 -5.374 1.319 1.00 0.00 C ATOM 641 C GLU A 43 1.271 -4.277 1.311 1.00 0.00 C ATOM 642 O GLU A 43 0.412 -4.220 2.170 1.00 0.00 O ATOM 643 CB GLU A 43 1.692 -6.707 1.697 1.00 0.00 C ATOM 644 CG GLU A 43 2.683 -7.849 1.449 1.00 0.00 C ATOM 645 CD GLU A 43 2.099 -9.181 1.944 1.00 0.00 C ATOM 646 OE1 GLU A 43 0.977 -9.185 2.432 1.00 0.00 O ATOM 647 OE2 GLU A 43 2.787 -10.181 1.825 1.00 0.00 O ATOM 0 H GLU A 43 3.184 -5.521 3.274 1.00 0.00 H new ATOM 0 HA GLU A 43 2.771 -5.363 0.320 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.394 -6.693 2.745 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.787 -6.864 1.110 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.910 -7.917 0.385 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.622 -7.643 1.963 1.00 0.00 H new ATOM 654 N CYS A 44 1.274 -3.462 0.287 1.00 0.00 N ATOM 655 CA CYS A 44 0.205 -2.428 0.138 1.00 0.00 C ATOM 656 C CYS A 44 -1.079 -3.203 -0.172 1.00 0.00 C ATOM 657 O CYS A 44 -1.016 -4.404 -0.380 1.00 0.00 O ATOM 658 CB CYS A 44 0.626 -1.575 -1.065 1.00 0.00 C ATOM 659 SG CYS A 44 0.442 0.189 -0.713 1.00 0.00 S ATOM 0 H CYS A 44 1.974 -3.468 -0.455 1.00 0.00 H new ATOM 0 HA CYS A 44 0.056 -1.795 1.013 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.663 -1.791 -1.322 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.021 -1.841 -1.932 1.00 0.00 H new ATOM 0 HG CYS A 44 -0.150 0.772 -1.713 1.00 0.00 H new ATOM 664 N ASN A 45 -2.234 -2.579 -0.207 1.00 0.00 N ATOM 665 CA ASN A 45 -3.474 -3.374 -0.507 1.00 0.00 C ATOM 666 C ASN A 45 -3.295 -4.154 -1.826 1.00 0.00 C ATOM 667 O ASN A 45 -3.138 -5.359 -1.821 1.00 0.00 O ATOM 668 CB ASN A 45 -4.593 -2.338 -0.644 1.00 0.00 C ATOM 669 CG ASN A 45 -4.945 -1.771 0.734 1.00 0.00 C ATOM 670 OD1 ASN A 45 -4.649 -2.372 1.749 1.00 0.00 O ATOM 671 ND2 ASN A 45 -5.572 -0.628 0.813 1.00 0.00 N ATOM 0 H ASN A 45 -2.373 -1.581 -0.046 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.693 -4.105 0.271 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.277 -1.534 -1.309 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.473 -2.797 -1.094 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -5.813 -0.240 1.725 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -5.821 -0.123 -0.038 1.00 0.00 H new ATOM 678 N ASN A 46 -3.276 -3.473 -2.942 1.00 0.00 N ATOM 679 CA ASN A 46 -3.060 -4.164 -4.252 1.00 0.00 C ATOM 680 C ASN A 46 -1.659 -3.847 -4.805 1.00 0.00 C ATOM 681 O ASN A 46 -1.460 -3.795 -6.003 1.00 0.00 O ATOM 682 CB ASN A 46 -4.157 -3.630 -5.172 1.00 0.00 C ATOM 683 CG ASN A 46 -5.473 -4.342 -4.848 1.00 0.00 C ATOM 684 OD1 ASN A 46 -6.025 -4.173 -3.677 1.00 0.00 O flip ATOM 685 ND2 ASN A 46 -6.003 -5.066 -5.668 1.00 0.00 N flip ATOM 0 H ASN A 46 -3.401 -2.463 -3.005 1.00 0.00 H new ATOM 0 HA ASN A 46 -3.111 -5.249 -4.160 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.269 -2.554 -5.039 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -3.887 -3.796 -6.215 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -5.574 -5.200 -6.584 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -6.877 -5.540 -5.441 1.00 0.00 H new ATOM 692 N HIS A 47 -0.701 -3.590 -3.944 1.00 0.00 N ATOM 693 CA HIS A 47 0.674 -3.226 -4.426 1.00 0.00 C ATOM 694 C HIS A 47 1.746 -3.712 -3.415 1.00 0.00 C ATOM 695 O HIS A 47 1.478 -3.830 -2.241 1.00 0.00 O ATOM 696 CB HIS A 47 0.573 -1.684 -4.541 1.00 0.00 C ATOM 697 CG HIS A 47 1.909 -1.001 -4.427 1.00 0.00 C ATOM 698 ND1 HIS A 47 2.080 0.182 -3.708 1.00 0.00 N ATOM 699 CD2 HIS A 47 3.142 -1.306 -4.940 1.00 0.00 C ATOM 700 CE1 HIS A 47 3.369 0.532 -3.804 1.00 0.00 C ATOM 701 NE2 HIS A 47 4.056 -0.338 -4.549 1.00 0.00 N ATOM 0 H HIS A 47 -0.810 -3.616 -2.930 1.00 0.00 H new ATOM 0 HA HIS A 47 0.977 -3.686 -5.366 1.00 0.00 H new ATOM 0 HB2 HIS A 47 0.118 -1.425 -5.497 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -0.089 -1.309 -3.761 1.00 0.00 H new ATOM 0 HD1 HIS A 47 1.354 0.689 -3.201 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.368 -2.166 -5.553 1.00 0.00 H new ATOM 0 HE1 HIS A 47 3.798 1.407 -3.338 1.00 0.00 H new ATOM 709 N TYR A 48 2.947 -4.028 -3.869 1.00 0.00 N ATOM 710 CA TYR A 48 4.002 -4.521 -2.917 1.00 0.00 C ATOM 711 C TYR A 48 5.264 -3.636 -2.922 1.00 0.00 C ATOM 712 O TYR A 48 5.882 -3.426 -3.947 1.00 0.00 O ATOM 713 CB TYR A 48 4.398 -5.910 -3.418 1.00 0.00 C ATOM 714 CG TYR A 48 3.211 -6.837 -3.429 1.00 0.00 C ATOM 715 CD1 TYR A 48 2.607 -7.228 -2.228 1.00 0.00 C ATOM 716 CD2 TYR A 48 2.723 -7.317 -4.648 1.00 0.00 C ATOM 717 CE1 TYR A 48 1.511 -8.101 -2.249 1.00 0.00 C ATOM 718 CE2 TYR A 48 1.630 -8.189 -4.670 1.00 0.00 C ATOM 719 CZ TYR A 48 1.023 -8.581 -3.471 1.00 0.00 C ATOM 720 OH TYR A 48 -0.055 -9.443 -3.495 1.00 0.00 O ATOM 0 H TYR A 48 3.236 -3.966 -4.845 1.00 0.00 H new ATOM 0 HA TYR A 48 3.606 -4.514 -1.902 1.00 0.00 H new ATOM 0 HB2 TYR A 48 4.814 -5.834 -4.423 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.180 -6.322 -2.780 1.00 0.00 H new ATOM 0 HD1 TYR A 48 2.985 -6.857 -1.287 1.00 0.00 H new ATOM 0 HD2 TYR A 48 3.190 -7.014 -5.573 1.00 0.00 H new ATOM 0 HE1 TYR A 48 1.043 -8.403 -1.324 1.00 0.00 H new ATOM 0 HE2 TYR A 48 1.254 -8.560 -5.612 1.00 0.00 H new ATOM 0 HH TYR A 48 -0.265 -9.678 -4.423 1.00 0.00 H new ATOM 730 N LEU A 49 5.682 -3.187 -1.766 1.00 0.00 N ATOM 731 CA LEU A 49 6.946 -2.390 -1.653 1.00 0.00 C ATOM 732 C LEU A 49 7.645 -2.795 -0.355 1.00 0.00 C ATOM 733 O LEU A 49 6.995 -3.222 0.581 1.00 0.00 O ATOM 734 CB LEU A 49 6.544 -0.911 -1.627 1.00 0.00 C ATOM 735 CG LEU A 49 6.819 -0.283 -2.995 1.00 0.00 C ATOM 736 CD1 LEU A 49 6.222 1.128 -3.048 1.00 0.00 C ATOM 737 CD2 LEU A 49 8.325 -0.195 -3.227 1.00 0.00 C ATOM 0 H LEU A 49 5.196 -3.340 -0.882 1.00 0.00 H new ATOM 0 HA LEU A 49 7.628 -2.567 -2.485 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.488 -0.815 -1.377 1.00 0.00 H new ATOM 0 HB3 LEU A 49 7.104 -0.385 -0.854 1.00 0.00 H new ATOM 0 HG LEU A 49 6.363 -0.903 -3.767 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.421 1.571 -4.024 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.145 1.074 -2.886 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.675 1.744 -2.271 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.517 0.253 -4.202 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.778 0.420 -2.449 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.757 -1.195 -3.195 1.00 0.00 H new ATOM 749 N CYS A 50 8.947 -2.664 -0.272 1.00 0.00 N ATOM 750 CA CYS A 50 9.640 -3.051 0.990 1.00 0.00 C ATOM 751 C CYS A 50 9.982 -1.806 1.804 1.00 0.00 C ATOM 752 O CYS A 50 10.084 -0.715 1.281 1.00 0.00 O ATOM 753 CB CYS A 50 10.880 -3.867 0.581 1.00 0.00 C ATOM 754 SG CYS A 50 12.106 -2.833 -0.251 1.00 0.00 S ATOM 0 H CYS A 50 9.550 -2.310 -1.014 1.00 0.00 H new ATOM 0 HA CYS A 50 9.009 -3.660 1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.326 -4.322 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 50 10.580 -4.681 -0.079 1.00 0.00 H new ATOM 0 HG CYS A 50 12.189 -3.179 -1.501 1.00 0.00 H new ATOM 759 N LEU A 51 10.128 -1.971 3.087 1.00 0.00 N ATOM 760 CA LEU A 51 10.419 -0.813 3.980 1.00 0.00 C ATOM 761 C LEU A 51 11.711 -0.117 3.563 1.00 0.00 C ATOM 762 O LEU A 51 11.896 1.058 3.818 1.00 0.00 O ATOM 763 CB LEU A 51 10.562 -1.410 5.382 1.00 0.00 C ATOM 764 CG LEU A 51 10.353 -0.314 6.429 1.00 0.00 C ATOM 765 CD1 LEU A 51 8.872 0.077 6.467 1.00 0.00 C ATOM 766 CD2 LEU A 51 10.779 -0.833 7.806 1.00 0.00 C ATOM 0 H LEU A 51 10.057 -2.870 3.563 1.00 0.00 H new ATOM 0 HA LEU A 51 9.631 -0.061 3.934 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.833 -2.208 5.525 1.00 0.00 H new ATOM 0 HB3 LEU A 51 11.550 -1.856 5.500 1.00 0.00 H new ATOM 0 HG LEU A 51 10.954 0.557 6.168 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.721 0.858 7.212 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.568 0.447 5.488 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.272 -0.795 6.728 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.630 -0.052 8.551 1.00 0.00 H new ATOM 0 HD22 LEU A 51 10.179 -1.704 8.068 1.00 0.00 H new ATOM 0 HD23 LEU A 51 11.832 -1.113 7.779 1.00 0.00 H new ATOM 778 N ASN A 52 12.613 -0.835 2.946 1.00 0.00 N ATOM 779 CA ASN A 52 13.907 -0.209 2.537 1.00 0.00 C ATOM 780 C ASN A 52 13.663 0.963 1.573 1.00 0.00 C ATOM 781 O ASN A 52 14.147 2.058 1.793 1.00 0.00 O ATOM 782 CB ASN A 52 14.691 -1.321 1.828 1.00 0.00 C ATOM 783 CG ASN A 52 14.847 -2.534 2.752 1.00 0.00 C ATOM 784 OD1 ASN A 52 15.043 -2.387 3.943 1.00 0.00 O ATOM 785 ND2 ASN A 52 14.765 -3.737 2.249 1.00 0.00 N ATOM 0 H ASN A 52 12.512 -1.822 2.708 1.00 0.00 H new ATOM 0 HA ASN A 52 14.447 0.192 3.395 1.00 0.00 H new ATOM 0 HB2 ASN A 52 14.173 -1.615 0.915 1.00 0.00 H new ATOM 0 HB3 ASN A 52 15.673 -0.951 1.533 1.00 0.00 H new ATOM 0 HD21 ASN A 52 14.865 -4.551 2.855 1.00 0.00 H new ATOM 0 HD22 ASN A 52 14.601 -3.862 1.250 1.00 0.00 H new ATOM 792 N CYS A 53 12.902 0.754 0.522 1.00 0.00 N ATOM 793 CA CYS A 53 12.620 1.878 -0.430 1.00 0.00 C ATOM 794 C CYS A 53 11.319 2.585 -0.039 1.00 0.00 C ATOM 795 O CYS A 53 11.132 3.758 -0.305 1.00 0.00 O ATOM 796 CB CYS A 53 12.550 1.254 -1.833 1.00 0.00 C ATOM 797 SG CYS A 53 11.175 0.083 -1.954 1.00 0.00 S ATOM 0 H CYS A 53 12.468 -0.138 0.284 1.00 0.00 H new ATOM 0 HA CYS A 53 13.398 2.641 -0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 53 12.430 2.040 -2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 53 13.487 0.744 -2.055 1.00 0.00 H new ATOM 0 HG CYS A 53 11.477 -1.008 -1.315 1.00 0.00 H new ATOM 802 N LEU A 54 10.419 1.869 0.586 1.00 0.00 N ATOM 803 CA LEU A 54 9.115 2.476 0.999 1.00 0.00 C ATOM 804 C LEU A 54 9.361 3.633 1.961 1.00 0.00 C ATOM 805 O LEU A 54 8.742 4.666 1.862 1.00 0.00 O ATOM 806 CB LEU A 54 8.362 1.346 1.708 1.00 0.00 C ATOM 807 CG LEU A 54 6.978 1.820 2.144 1.00 0.00 C ATOM 808 CD1 LEU A 54 6.077 0.604 2.340 1.00 0.00 C ATOM 809 CD2 LEU A 54 7.069 2.586 3.468 1.00 0.00 C ATOM 0 H LEU A 54 10.531 0.885 0.830 1.00 0.00 H new ATOM 0 HA LEU A 54 8.555 2.874 0.153 1.00 0.00 H new ATOM 0 HB2 LEU A 54 8.266 0.489 1.041 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.929 1.012 2.577 1.00 0.00 H new ATOM 0 HG LEU A 54 6.571 2.479 1.377 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.085 0.932 2.652 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.999 0.054 1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.502 -0.044 3.106 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.074 2.917 3.766 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.480 1.933 4.238 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.718 3.453 3.343 1.00 0.00 H new ATOM 821 N THR A 55 10.259 3.461 2.890 1.00 0.00 N ATOM 822 CA THR A 55 10.558 4.551 3.869 1.00 0.00 C ATOM 823 C THR A 55 11.109 5.780 3.134 1.00 0.00 C ATOM 824 O THR A 55 10.758 6.902 3.445 1.00 0.00 O ATOM 825 CB THR A 55 11.600 3.950 4.820 1.00 0.00 C ATOM 826 OG1 THR A 55 11.019 2.860 5.521 1.00 0.00 O ATOM 827 CG2 THR A 55 12.084 5.008 5.819 1.00 0.00 C ATOM 0 H THR A 55 10.804 2.608 3.017 1.00 0.00 H new ATOM 0 HA THR A 55 9.674 4.888 4.410 1.00 0.00 H new ATOM 0 HB THR A 55 12.455 3.602 4.240 1.00 0.00 H new ATOM 0 HG1 THR A 55 10.934 2.092 4.919 1.00 0.00 H new ATOM 0 HG21 THR A 55 12.823 4.566 6.487 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.535 5.840 5.278 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.238 5.371 6.403 1.00 0.00 H new ATOM 835 N LEU A 56 11.972 5.576 2.168 1.00 0.00 N ATOM 836 CA LEU A 56 12.549 6.739 1.418 1.00 0.00 C ATOM 837 C LEU A 56 11.423 7.544 0.751 1.00 0.00 C ATOM 838 O LEU A 56 11.407 8.759 0.802 1.00 0.00 O ATOM 839 CB LEU A 56 13.485 6.111 0.369 1.00 0.00 C ATOM 840 CG LEU A 56 14.038 7.188 -0.576 1.00 0.00 C ATOM 841 CD1 LEU A 56 14.801 8.250 0.223 1.00 0.00 C ATOM 842 CD2 LEU A 56 14.986 6.544 -1.590 1.00 0.00 C ATOM 0 H LEU A 56 12.301 4.659 1.866 1.00 0.00 H new ATOM 0 HA LEU A 56 13.085 7.433 2.065 1.00 0.00 H new ATOM 0 HB2 LEU A 56 14.308 5.600 0.868 1.00 0.00 H new ATOM 0 HB3 LEU A 56 12.944 5.359 -0.205 1.00 0.00 H new ATOM 0 HG LEU A 56 13.205 7.660 -1.097 1.00 0.00 H new ATOM 0 HD11 LEU A 56 15.189 9.008 -0.457 1.00 0.00 H new ATOM 0 HD12 LEU A 56 14.128 8.717 0.942 1.00 0.00 H new ATOM 0 HD13 LEU A 56 15.630 7.781 0.753 1.00 0.00 H new ATOM 0 HD21 LEU A 56 15.377 7.310 -2.260 1.00 0.00 H new ATOM 0 HD22 LEU A 56 15.812 6.066 -1.063 1.00 0.00 H new ATOM 0 HD23 LEU A 56 14.445 5.797 -2.170 1.00 0.00 H new ATOM 854 N LEU A 57 10.478 6.873 0.147 1.00 0.00 N ATOM 855 CA LEU A 57 9.337 7.588 -0.504 1.00 0.00 C ATOM 856 C LEU A 57 8.100 7.566 0.399 1.00 0.00 C ATOM 857 O LEU A 57 7.022 7.931 -0.028 1.00 0.00 O ATOM 858 CB LEU A 57 9.041 6.792 -1.775 1.00 0.00 C ATOM 859 CG LEU A 57 9.975 7.229 -2.902 1.00 0.00 C ATOM 860 CD1 LEU A 57 10.323 6.018 -3.770 1.00 0.00 C ATOM 861 CD2 LEU A 57 9.269 8.280 -3.765 1.00 0.00 C ATOM 0 H LEU A 57 10.446 5.856 0.075 1.00 0.00 H new ATOM 0 HA LEU A 57 9.582 8.631 -0.703 1.00 0.00 H new ATOM 0 HB2 LEU A 57 9.166 5.726 -1.582 1.00 0.00 H new ATOM 0 HB3 LEU A 57 8.004 6.943 -2.074 1.00 0.00 H new ATOM 0 HG LEU A 57 10.886 7.651 -2.478 1.00 0.00 H new ATOM 0 HD11 LEU A 57 10.990 6.327 -4.575 1.00 0.00 H new ATOM 0 HD12 LEU A 57 10.818 5.263 -3.159 1.00 0.00 H new ATOM 0 HD13 LEU A 57 9.410 5.600 -4.195 1.00 0.00 H new ATOM 0 HD21 LEU A 57 9.932 8.595 -4.571 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.361 7.852 -4.189 1.00 0.00 H new ATOM 0 HD23 LEU A 57 9.011 9.142 -3.150 1.00 0.00 H new ATOM 873 N LEU A 58 8.230 7.103 1.628 1.00 0.00 N ATOM 874 CA LEU A 58 7.040 7.003 2.538 1.00 0.00 C ATOM 875 C LEU A 58 6.025 6.042 1.917 1.00 0.00 C ATOM 876 O LEU A 58 6.008 5.844 0.717 1.00 0.00 O ATOM 877 CB LEU A 58 6.459 8.421 2.659 1.00 0.00 C ATOM 878 CG LEU A 58 6.569 8.923 4.107 1.00 0.00 C ATOM 879 CD1 LEU A 58 5.769 8.015 5.040 1.00 0.00 C ATOM 880 CD2 LEU A 58 8.036 8.944 4.549 1.00 0.00 C ATOM 0 H LEU A 58 9.111 6.791 2.037 1.00 0.00 H new ATOM 0 HA LEU A 58 7.303 6.622 3.525 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.992 9.098 1.991 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.415 8.421 2.346 1.00 0.00 H new ATOM 0 HG LEU A 58 6.165 9.934 4.155 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.854 8.380 6.064 1.00 0.00 H new ATOM 0 HD12 LEU A 58 4.721 8.017 4.740 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.161 6.999 4.983 1.00 0.00 H new ATOM 0 HD21 LEU A 58 8.101 9.301 5.577 1.00 0.00 H new ATOM 0 HD22 LEU A 58 8.449 7.937 4.488 1.00 0.00 H new ATOM 0 HD23 LEU A 58 8.603 9.609 3.897 1.00 0.00 H new ATOM 892 N SER A 59 5.173 5.447 2.708 1.00 0.00 N ATOM 893 CA SER A 59 4.164 4.523 2.114 1.00 0.00 C ATOM 894 C SER A 59 3.185 5.375 1.315 1.00 0.00 C ATOM 895 O SER A 59 3.048 5.235 0.115 1.00 0.00 O ATOM 896 CB SER A 59 3.476 3.839 3.294 1.00 0.00 C ATOM 897 OG SER A 59 2.824 4.815 4.093 1.00 0.00 O ATOM 0 H SER A 59 5.131 5.557 3.721 1.00 0.00 H new ATOM 0 HA SER A 59 4.592 3.772 1.450 1.00 0.00 H new ATOM 0 HB2 SER A 59 2.753 3.107 2.933 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.209 3.296 3.891 1.00 0.00 H new ATOM 0 HG SER A 59 2.381 4.376 4.849 1.00 0.00 H new ATOM 903 N VAL A 60 2.544 6.294 1.983 1.00 0.00 N ATOM 904 CA VAL A 60 1.602 7.225 1.303 1.00 0.00 C ATOM 905 C VAL A 60 1.606 8.570 2.036 1.00 0.00 C ATOM 906 O VAL A 60 0.579 9.023 2.508 1.00 0.00 O ATOM 907 CB VAL A 60 0.220 6.572 1.378 1.00 0.00 C ATOM 908 CG1 VAL A 60 0.213 5.272 0.569 1.00 0.00 C ATOM 909 CG2 VAL A 60 -0.142 6.271 2.837 1.00 0.00 C ATOM 0 H VAL A 60 2.635 6.441 2.988 1.00 0.00 H new ATOM 0 HA VAL A 60 1.884 7.408 0.266 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.516 7.260 0.962 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.774 4.813 0.627 1.00 0.00 H new ATOM 0 HG12 VAL A 60 0.451 5.490 -0.472 1.00 0.00 H new ATOM 0 HG13 VAL A 60 0.957 4.587 0.975 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.127 5.807 2.879 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.597 5.593 3.263 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.154 7.199 3.408 1.00 0.00 H new ATOM 919 N SER A 61 2.751 9.220 2.145 1.00 0.00 N ATOM 920 CA SER A 61 2.796 10.548 2.859 1.00 0.00 C ATOM 921 C SER A 61 1.735 11.473 2.264 1.00 0.00 C ATOM 922 O SER A 61 0.989 12.127 2.968 1.00 0.00 O ATOM 923 CB SER A 61 4.191 11.112 2.598 1.00 0.00 C ATOM 924 OG SER A 61 4.484 12.108 3.570 1.00 0.00 O ATOM 0 H SER A 61 3.644 8.894 1.776 1.00 0.00 H new ATOM 0 HA SER A 61 2.600 10.451 3.927 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.933 10.314 2.643 1.00 0.00 H new ATOM 0 HB3 SER A 61 4.242 11.539 1.596 1.00 0.00 H new ATOM 0 HG SER A 61 5.379 12.471 3.407 1.00 0.00 H new ATOM 930 N ASN A 62 1.644 11.480 0.966 1.00 0.00 N ATOM 931 CA ASN A 62 0.611 12.296 0.281 1.00 0.00 C ATOM 932 C ASN A 62 -0.200 11.372 -0.624 1.00 0.00 C ATOM 933 O ASN A 62 -1.415 11.393 -0.627 1.00 0.00 O ATOM 934 CB ASN A 62 1.378 13.333 -0.544 1.00 0.00 C ATOM 935 CG ASN A 62 0.401 14.387 -1.070 1.00 0.00 C ATOM 936 OD1 ASN A 62 -0.640 14.613 -0.485 1.00 0.00 O ATOM 937 ND2 ASN A 62 0.694 15.050 -2.156 1.00 0.00 N ATOM 0 H ASN A 62 2.251 10.947 0.343 1.00 0.00 H new ATOM 0 HA ASN A 62 -0.075 12.788 0.971 1.00 0.00 H new ATOM 0 HB2 ASN A 62 2.145 13.806 0.069 1.00 0.00 H new ATOM 0 HB3 ASN A 62 1.889 12.847 -1.376 1.00 0.00 H new ATOM 0 HD21 ASN A 62 0.050 15.756 -2.512 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.567 14.862 -2.648 1.00 0.00 H new ATOM 944 N ARG A 63 0.480 10.553 -1.389 1.00 0.00 N ATOM 945 CA ARG A 63 -0.228 9.608 -2.301 1.00 0.00 C ATOM 946 C ARG A 63 0.669 8.416 -2.665 1.00 0.00 C ATOM 947 O ARG A 63 1.861 8.568 -2.851 1.00 0.00 O ATOM 948 CB ARG A 63 -0.531 10.436 -3.545 1.00 0.00 C ATOM 949 CG ARG A 63 -1.343 9.599 -4.533 1.00 0.00 C ATOM 950 CD ARG A 63 -1.687 10.454 -5.748 1.00 0.00 C ATOM 951 NE ARG A 63 -0.377 10.761 -6.405 1.00 0.00 N ATOM 952 CZ ARG A 63 -0.298 11.594 -7.425 1.00 0.00 C ATOM 953 NH1 ARG A 63 -1.343 12.273 -7.841 1.00 0.00 N ATOM 954 NH2 ARG A 63 0.846 11.748 -8.033 1.00 0.00 N ATOM 0 H ARG A 63 1.498 10.500 -1.419 1.00 0.00 H new ATOM 0 HA ARG A 63 -1.124 9.191 -1.841 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.086 11.333 -3.271 1.00 0.00 H new ATOM 0 HB3 ARG A 63 0.398 10.766 -4.010 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -0.773 8.722 -4.840 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -2.255 9.237 -4.058 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -2.351 9.921 -6.428 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -2.201 11.368 -5.452 1.00 0.00 H new ATOM 0 HE ARG A 63 0.472 10.317 -6.057 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -2.242 12.162 -7.373 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -1.255 12.911 -8.632 1.00 0.00 H new ATOM 0 HH21 ARG A 63 1.665 11.228 -7.718 1.00 0.00 H new ATOM 0 HH22 ARG A 63 0.921 12.389 -8.823 1.00 0.00 H new ATOM 968 N CYS A 64 0.097 7.242 -2.819 1.00 0.00 N ATOM 969 CA CYS A 64 0.916 6.061 -3.232 1.00 0.00 C ATOM 970 C CYS A 64 1.019 6.099 -4.766 1.00 0.00 C ATOM 971 O CYS A 64 0.021 5.945 -5.444 1.00 0.00 O ATOM 972 CB CYS A 64 0.143 4.824 -2.765 1.00 0.00 C ATOM 973 SG CYS A 64 1.303 3.454 -2.487 1.00 0.00 S ATOM 0 H CYS A 64 -0.895 7.054 -2.677 1.00 0.00 H new ATOM 0 HA CYS A 64 1.920 6.054 -2.808 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.400 5.047 -1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.598 4.541 -3.513 1.00 0.00 H new ATOM 0 HG CYS A 64 0.729 2.539 -1.764 1.00 0.00 H new ATOM 978 N PRO A 65 2.201 6.365 -5.279 1.00 0.00 N ATOM 979 CA PRO A 65 2.360 6.488 -6.752 1.00 0.00 C ATOM 980 C PRO A 65 2.115 5.165 -7.484 1.00 0.00 C ATOM 981 O PRO A 65 1.608 5.158 -8.593 1.00 0.00 O ATOM 982 CB PRO A 65 3.811 6.941 -6.914 1.00 0.00 C ATOM 983 CG PRO A 65 4.497 6.471 -5.673 1.00 0.00 C ATOM 984 CD PRO A 65 3.478 6.557 -4.575 1.00 0.00 C ATOM 0 HA PRO A 65 1.636 7.178 -7.184 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.264 6.507 -7.805 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.878 8.024 -7.018 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.858 5.449 -5.791 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.365 7.091 -5.449 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.638 5.790 -3.817 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.516 7.520 -4.067 1.00 0.00 H new ATOM 992 N ILE A 66 2.471 4.053 -6.893 1.00 0.00 N ATOM 993 CA ILE A 66 2.254 2.744 -7.589 1.00 0.00 C ATOM 994 C ILE A 66 0.768 2.373 -7.622 1.00 0.00 C ATOM 995 O ILE A 66 0.252 1.973 -8.651 1.00 0.00 O ATOM 996 CB ILE A 66 3.072 1.714 -6.814 1.00 0.00 C ATOM 997 CG1 ILE A 66 4.545 2.162 -6.728 1.00 0.00 C ATOM 998 CG2 ILE A 66 2.997 0.360 -7.525 1.00 0.00 C ATOM 999 CD1 ILE A 66 5.132 2.344 -8.137 1.00 0.00 C ATOM 0 H ILE A 66 2.898 3.992 -5.969 1.00 0.00 H new ATOM 0 HA ILE A 66 2.571 2.791 -8.631 1.00 0.00 H new ATOM 0 HB ILE A 66 2.665 1.625 -5.807 1.00 0.00 H new ATOM 0 HG12 ILE A 66 4.615 3.098 -6.174 1.00 0.00 H new ATOM 0 HG13 ILE A 66 5.126 1.421 -6.178 1.00 0.00 H new ATOM 0 HG21 ILE A 66 3.581 -0.375 -6.971 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.958 0.033 -7.577 1.00 0.00 H new ATOM 0 HG23 ILE A 66 3.398 0.456 -8.534 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.172 2.660 -8.060 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.079 1.399 -8.678 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.561 3.102 -8.674 1.00 0.00 H new ATOM 1011 N CYS A 67 0.068 2.526 -6.521 1.00 0.00 N ATOM 1012 CA CYS A 67 -1.394 2.205 -6.520 1.00 0.00 C ATOM 1013 C CYS A 67 -2.132 3.141 -7.488 1.00 0.00 C ATOM 1014 O CYS A 67 -3.255 2.879 -7.873 1.00 0.00 O ATOM 1015 CB CYS A 67 -1.880 2.412 -5.081 1.00 0.00 C ATOM 1016 SG CYS A 67 -1.241 1.091 -4.015 1.00 0.00 S ATOM 0 H CYS A 67 0.443 2.856 -5.632 1.00 0.00 H new ATOM 0 HA CYS A 67 -1.585 1.183 -6.848 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -1.547 3.382 -4.712 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.970 2.418 -5.054 1.00 0.00 H new ATOM 0 HG CYS A 67 -1.741 1.216 -2.822 1.00 0.00 H new ATOM 1021 N LYS A 68 -1.507 4.234 -7.884 1.00 0.00 N ATOM 1022 CA LYS A 68 -2.155 5.197 -8.833 1.00 0.00 C ATOM 1023 C LYS A 68 -3.510 5.648 -8.298 1.00 0.00 C ATOM 1024 O LYS A 68 -4.413 5.954 -9.056 1.00 0.00 O ATOM 1025 CB LYS A 68 -2.325 4.431 -10.150 1.00 0.00 C ATOM 1026 CG LYS A 68 -0.957 4.204 -10.793 1.00 0.00 C ATOM 1027 CD LYS A 68 -1.127 3.386 -12.075 1.00 0.00 C ATOM 1028 CE LYS A 68 0.247 3.099 -12.686 1.00 0.00 C ATOM 1029 NZ LYS A 68 0.756 4.425 -13.134 1.00 0.00 N ATOM 0 H LYS A 68 -0.568 4.498 -7.585 1.00 0.00 H new ATOM 0 HA LYS A 68 -1.553 6.096 -8.965 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -2.814 3.475 -9.965 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -2.968 4.992 -10.828 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -0.486 5.161 -11.019 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -0.299 3.681 -10.099 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.642 2.450 -11.856 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -1.746 3.931 -12.787 1.00 0.00 H new ATOM 0 HE2 LYS A 68 0.917 2.646 -11.955 1.00 0.00 H new ATOM 0 HE3 LYS A 68 0.170 2.403 -13.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 1.467 4.290 -13.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -0.033 4.992 -13.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 1.190 4.920 -12.329 1.00 0.00 H new ATOM 1043 N MET A 69 -3.658 5.693 -7.001 1.00 0.00 N ATOM 1044 CA MET A 69 -4.963 6.127 -6.418 1.00 0.00 C ATOM 1045 C MET A 69 -4.749 7.081 -5.229 1.00 0.00 C ATOM 1046 O MET A 69 -3.828 6.900 -4.456 1.00 0.00 O ATOM 1047 CB MET A 69 -5.643 4.838 -5.972 1.00 0.00 C ATOM 1048 CG MET A 69 -6.412 4.252 -7.156 1.00 0.00 C ATOM 1049 SD MET A 69 -6.836 2.529 -6.813 1.00 0.00 S ATOM 1050 CE MET A 69 -8.598 2.795 -6.506 1.00 0.00 C ATOM 0 H MET A 69 -2.937 5.450 -6.322 1.00 0.00 H new ATOM 0 HA MET A 69 -5.568 6.678 -7.138 1.00 0.00 H new ATOM 0 HB2 MET A 69 -4.901 4.124 -5.613 1.00 0.00 H new ATOM 0 HB3 MET A 69 -6.321 5.037 -5.142 1.00 0.00 H new ATOM 0 HG2 MET A 69 -7.318 4.831 -7.336 1.00 0.00 H new ATOM 0 HG3 MET A 69 -5.808 4.315 -8.061 1.00 0.00 H new ATOM 0 HE1 MET A 69 -9.074 1.843 -6.269 1.00 0.00 H new ATOM 0 HE2 MET A 69 -8.722 3.481 -5.668 1.00 0.00 H new ATOM 0 HE3 MET A 69 -9.062 3.221 -7.396 1.00 0.00 H new ATOM 1060 N PRO A 70 -5.601 8.083 -5.125 1.00 0.00 N ATOM 1061 CA PRO A 70 -5.477 9.066 -4.026 1.00 0.00 C ATOM 1062 C PRO A 70 -6.074 8.517 -2.725 1.00 0.00 C ATOM 1063 O PRO A 70 -6.915 7.639 -2.736 1.00 0.00 O ATOM 1064 CB PRO A 70 -6.275 10.265 -4.529 1.00 0.00 C ATOM 1065 CG PRO A 70 -7.275 9.707 -5.492 1.00 0.00 C ATOM 1066 CD PRO A 70 -6.746 8.389 -5.999 1.00 0.00 C ATOM 0 HA PRO A 70 -4.441 9.312 -3.793 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -6.769 10.780 -3.705 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -5.625 10.992 -5.016 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -8.239 9.568 -5.003 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -7.434 10.398 -6.320 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -7.506 7.610 -5.943 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -6.439 8.461 -7.042 1.00 0.00 H new ATOM 1074 N LEU A 71 -5.646 9.043 -1.608 1.00 0.00 N ATOM 1075 CA LEU A 71 -6.179 8.580 -0.289 1.00 0.00 C ATOM 1076 C LEU A 71 -6.309 9.781 0.661 1.00 0.00 C ATOM 1077 O LEU A 71 -5.705 9.799 1.717 1.00 0.00 O ATOM 1078 CB LEU A 71 -5.149 7.574 0.244 1.00 0.00 C ATOM 1079 CG LEU A 71 -3.761 8.225 0.278 1.00 0.00 C ATOM 1080 CD1 LEU A 71 -2.977 7.714 1.488 1.00 0.00 C ATOM 1081 CD2 LEU A 71 -3.006 7.871 -1.005 1.00 0.00 C ATOM 0 H LEU A 71 -4.944 9.780 -1.551 1.00 0.00 H new ATOM 0 HA LEU A 71 -7.165 8.124 -0.377 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -5.432 7.245 1.244 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -5.130 6.688 -0.390 1.00 0.00 H new ATOM 0 HG LEU A 71 -3.871 9.307 0.354 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -1.992 8.180 1.507 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.515 7.965 2.402 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.865 6.632 1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.018 8.332 -0.985 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -2.900 6.789 -1.078 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.561 8.240 -1.867 1.00 0.00 H new