USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=13 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 -129:sc= 0.629 USER MOD Set 1.2: A 47 HIS : no HD1:sc= -11.7! C(o=-11!,f=-11!) USER MOD Set 1.3: A 64 CYS SG : rot 170:sc= 0.207 USER MOD Set 1.4: A 67 CYS SG : rot 53:sc= -0.497 USER MOD Set 2.1: A 31 CYS SG : rot -133:sc= 0.543 USER MOD Set 2.2: A 34 CYS SG : rot 84:sc= 2.32 USER MOD Set 2.3: A 50 CYS SG : rot -29:sc= 0.229 USER MOD Set 2.4: A 52 ASN : amide:sc= -0.141 X(o=1.6,f=1.3) USER MOD Set 2.5: A 53 CYS SG : rot -13:sc= -1.35 USER MOD Single : A 29 GLN : amide:sc=-0.00954 K(o=-0.0095,f=-1.5!) 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= 0.317 K(o=0.32,f=-1) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -0.0116 K(o=-0.012,f=-1.6!) USER MOD Single : A 46 ASN : amide:sc= -0.214 X(o=-0.21,f=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -173:sc= -1.72 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 180:sc= -0.136 USER MOD Single : A 62 ASN : amide:sc= -0.056 X(o=-0.056,f=-0.03) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 MET CE :methyl 151:sc= -0.149 (180deg=-1.01) USER MOD ----------------------------------------------------------------- ATOM 412 N GLN A 29 4.866 -11.827 -3.520 1.00 0.00 N ATOM 413 CA GLN A 29 5.622 -11.432 -2.292 1.00 0.00 C ATOM 414 C GLN A 29 7.070 -11.079 -2.655 1.00 0.00 C ATOM 415 O GLN A 29 8.006 -11.496 -2.001 1.00 0.00 O ATOM 416 CB GLN A 29 5.579 -12.659 -1.382 1.00 0.00 C ATOM 417 CG GLN A 29 6.101 -12.290 0.012 1.00 0.00 C ATOM 418 CD GLN A 29 5.935 -13.485 0.954 1.00 0.00 C ATOM 419 OE1 GLN A 29 5.139 -14.369 0.703 1.00 0.00 O ATOM 420 NE2 GLN A 29 6.662 -13.552 2.036 1.00 0.00 N ATOM 0 HA GLN A 29 5.192 -10.555 -1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.558 -13.035 -1.311 1.00 0.00 H new ATOM 0 HB3 GLN A 29 6.184 -13.460 -1.807 1.00 0.00 H new ATOM 0 HG2 GLN A 29 7.151 -12.002 -0.046 1.00 0.00 H new ATOM 0 HG3 GLN A 29 5.556 -11.430 0.400 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.330 -12.811 2.248 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.562 -14.345 2.669 1.00 0.00 H new ATOM 429 N PHE A 30 7.253 -10.298 -3.685 1.00 0.00 N ATOM 430 CA PHE A 30 8.622 -9.884 -4.094 1.00 0.00 C ATOM 431 C PHE A 30 8.587 -8.416 -4.509 1.00 0.00 C ATOM 432 O PHE A 30 7.826 -8.039 -5.381 1.00 0.00 O ATOM 433 CB PHE A 30 8.969 -10.773 -5.288 1.00 0.00 C ATOM 434 CG PHE A 30 9.163 -12.191 -4.815 1.00 0.00 C ATOM 435 CD1 PHE A 30 10.430 -12.624 -4.411 1.00 0.00 C ATOM 436 CD2 PHE A 30 8.077 -13.073 -4.780 1.00 0.00 C ATOM 437 CE1 PHE A 30 10.612 -13.939 -3.971 1.00 0.00 C ATOM 438 CE2 PHE A 30 8.258 -14.388 -4.339 1.00 0.00 C ATOM 439 CZ PHE A 30 9.527 -14.822 -3.934 1.00 0.00 C ATOM 0 H PHE A 30 6.502 -9.926 -4.266 1.00 0.00 H new ATOM 0 HA PHE A 30 9.357 -9.989 -3.296 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.172 -10.731 -6.031 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.876 -10.412 -5.773 1.00 0.00 H new ATOM 0 HD1 PHE A 30 11.268 -11.943 -4.439 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.099 -12.738 -5.093 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.591 -14.273 -3.660 1.00 0.00 H new ATOM 0 HE2 PHE A 30 7.420 -15.069 -4.311 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.668 -15.837 -3.594 1.00 0.00 H new ATOM 449 N CYS A 31 9.391 -7.583 -3.900 1.00 0.00 N ATOM 450 CA CYS A 31 9.376 -6.140 -4.280 1.00 0.00 C ATOM 451 C CYS A 31 10.004 -5.969 -5.660 1.00 0.00 C ATOM 452 O CYS A 31 11.158 -6.281 -5.873 1.00 0.00 O ATOM 453 CB CYS A 31 10.205 -5.416 -3.220 1.00 0.00 C ATOM 454 SG CYS A 31 9.895 -3.634 -3.345 1.00 0.00 S ATOM 0 H CYS A 31 10.050 -7.836 -3.164 1.00 0.00 H new ATOM 0 HA CYS A 31 8.363 -5.740 -4.326 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.941 -5.775 -2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 31 11.265 -5.625 -3.364 1.00 0.00 H new ATOM 0 HG CYS A 31 11.026 -2.994 -3.318 1.00 0.00 H new ATOM 459 N LYS A 32 9.244 -5.474 -6.596 1.00 0.00 N ATOM 460 CA LYS A 32 9.780 -5.273 -7.971 1.00 0.00 C ATOM 461 C LYS A 32 10.175 -3.805 -8.185 1.00 0.00 C ATOM 462 O LYS A 32 10.751 -3.463 -9.202 1.00 0.00 O ATOM 463 CB LYS A 32 8.628 -5.660 -8.899 1.00 0.00 C ATOM 464 CG LYS A 32 9.101 -5.618 -10.353 1.00 0.00 C ATOM 465 CD LYS A 32 7.964 -6.061 -11.276 1.00 0.00 C ATOM 466 CE LYS A 32 8.445 -6.036 -12.729 1.00 0.00 C ATOM 467 NZ LYS A 32 7.276 -6.498 -13.529 1.00 0.00 N ATOM 0 H LYS A 32 8.270 -5.199 -6.467 1.00 0.00 H new ATOM 0 HA LYS A 32 10.675 -5.867 -8.156 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.269 -6.659 -8.652 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.790 -4.977 -8.759 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.421 -4.609 -10.613 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.964 -6.270 -10.484 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.635 -7.065 -11.008 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.105 -5.401 -11.155 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.755 -5.034 -13.025 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.305 -6.691 -12.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.528 -6.508 -14.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.008 -7.457 -13.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.475 -5.852 -13.378 1.00 0.00 H new ATOM 481 N SER A 33 9.859 -2.929 -7.252 1.00 0.00 N ATOM 482 CA SER A 33 10.211 -1.488 -7.443 1.00 0.00 C ATOM 483 C SER A 33 11.709 -1.238 -7.212 1.00 0.00 C ATOM 484 O SER A 33 12.424 -0.888 -8.133 1.00 0.00 O ATOM 485 CB SER A 33 9.384 -0.741 -6.394 1.00 0.00 C ATOM 486 OG SER A 33 8.003 -0.862 -6.708 1.00 0.00 O ATOM 0 H SER A 33 9.379 -3.150 -6.380 1.00 0.00 H new ATOM 0 HA SER A 33 10.000 -1.158 -8.460 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.580 -1.149 -5.402 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.672 0.310 -6.369 1.00 0.00 H new ATOM 0 HG SER A 33 7.472 -0.386 -6.036 1.00 0.00 H new ATOM 492 N CYS A 34 12.196 -1.418 -6.003 1.00 0.00 N ATOM 493 CA CYS A 34 13.654 -1.184 -5.750 1.00 0.00 C ATOM 494 C CYS A 34 14.504 -2.395 -6.178 1.00 0.00 C ATOM 495 O CYS A 34 15.559 -2.238 -6.757 1.00 0.00 O ATOM 496 CB CYS A 34 13.797 -0.869 -4.247 1.00 0.00 C ATOM 497 SG CYS A 34 13.396 -2.312 -3.228 1.00 0.00 S ATOM 0 H CYS A 34 11.653 -1.713 -5.191 1.00 0.00 H new ATOM 0 HA CYS A 34 14.025 -0.350 -6.346 1.00 0.00 H new ATOM 0 HB2 CYS A 34 14.816 -0.545 -4.037 1.00 0.00 H new ATOM 0 HB3 CYS A 34 13.139 -0.041 -3.983 1.00 0.00 H new ATOM 0 HG CYS A 34 14.442 -3.078 -3.130 1.00 0.00 H new ATOM 502 N TRP A 35 14.056 -3.600 -5.888 1.00 0.00 N ATOM 503 CA TRP A 35 14.840 -4.836 -6.263 1.00 0.00 C ATOM 504 C TRP A 35 14.183 -6.076 -5.647 1.00 0.00 C ATOM 505 O TRP A 35 13.340 -5.974 -4.778 1.00 0.00 O ATOM 506 CB TRP A 35 16.264 -4.681 -5.683 1.00 0.00 C ATOM 507 CG TRP A 35 16.202 -4.190 -4.268 1.00 0.00 C ATOM 508 CD1 TRP A 35 15.608 -4.844 -3.244 1.00 0.00 C ATOM 509 CD2 TRP A 35 16.735 -2.954 -3.712 1.00 0.00 C ATOM 510 NE1 TRP A 35 15.742 -4.088 -2.094 1.00 0.00 N ATOM 511 CE2 TRP A 35 16.428 -2.914 -2.332 1.00 0.00 C ATOM 512 CE3 TRP A 35 17.445 -1.875 -4.267 1.00 0.00 C ATOM 513 CZ2 TRP A 35 16.815 -1.840 -1.529 1.00 0.00 C ATOM 514 CZ3 TRP A 35 17.836 -0.793 -3.462 1.00 0.00 C ATOM 515 CH2 TRP A 35 17.521 -0.775 -2.095 1.00 0.00 C ATOM 0 H TRP A 35 13.177 -3.784 -5.405 1.00 0.00 H new ATOM 0 HA TRP A 35 14.868 -4.951 -7.347 1.00 0.00 H new ATOM 0 HB2 TRP A 35 16.785 -5.638 -5.720 1.00 0.00 H new ATOM 0 HB3 TRP A 35 16.837 -3.982 -6.292 1.00 0.00 H new ATOM 0 HD1 TRP A 35 15.111 -5.800 -3.313 1.00 0.00 H new ATOM 0 HE1 TRP A 35 15.379 -4.364 -1.182 1.00 0.00 H new ATOM 0 HE3 TRP A 35 17.691 -1.878 -5.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 16.570 -1.832 -0.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 18.383 0.030 -3.898 1.00 0.00 H new ATOM 0 HH2 TRP A 35 17.824 0.060 -1.481 1.00 0.00 H new ATOM 526 N PHE A 36 14.578 -7.246 -6.085 1.00 0.00 N ATOM 527 CA PHE A 36 13.987 -8.502 -5.525 1.00 0.00 C ATOM 528 C PHE A 36 14.579 -8.802 -4.137 1.00 0.00 C ATOM 529 O PHE A 36 15.774 -8.978 -3.989 1.00 0.00 O ATOM 530 CB PHE A 36 14.323 -9.615 -6.547 1.00 0.00 C ATOM 531 CG PHE A 36 15.814 -9.925 -6.577 1.00 0.00 C ATOM 532 CD1 PHE A 36 16.670 -9.198 -7.415 1.00 0.00 C ATOM 533 CD2 PHE A 36 16.333 -10.954 -5.777 1.00 0.00 C ATOM 534 CE1 PHE A 36 18.038 -9.493 -7.450 1.00 0.00 C ATOM 535 CE2 PHE A 36 17.703 -11.248 -5.812 1.00 0.00 C ATOM 536 CZ PHE A 36 18.555 -10.518 -6.649 1.00 0.00 C ATOM 0 H PHE A 36 15.285 -7.386 -6.807 1.00 0.00 H new ATOM 0 HA PHE A 36 12.909 -8.421 -5.382 1.00 0.00 H new ATOM 0 HB2 PHE A 36 13.769 -10.519 -6.295 1.00 0.00 H new ATOM 0 HB3 PHE A 36 13.996 -9.307 -7.540 1.00 0.00 H new ATOM 0 HD1 PHE A 36 16.273 -8.408 -8.035 1.00 0.00 H new ATOM 0 HD2 PHE A 36 15.676 -11.520 -5.133 1.00 0.00 H new ATOM 0 HE1 PHE A 36 18.695 -8.929 -8.096 1.00 0.00 H new ATOM 0 HE2 PHE A 36 18.101 -12.038 -5.193 1.00 0.00 H new ATOM 0 HZ PHE A 36 19.610 -10.745 -6.677 1.00 0.00 H new ATOM 546 N GLU A 37 13.748 -8.850 -3.118 1.00 0.00 N ATOM 547 CA GLU A 37 14.257 -9.134 -1.742 1.00 0.00 C ATOM 548 C GLU A 37 13.088 -9.392 -0.782 1.00 0.00 C ATOM 549 O GLU A 37 11.992 -8.902 -0.978 1.00 0.00 O ATOM 550 CB GLU A 37 15.008 -7.868 -1.328 1.00 0.00 C ATOM 551 CG GLU A 37 15.986 -8.201 -0.197 1.00 0.00 C ATOM 552 CD GLU A 37 17.177 -9.009 -0.739 1.00 0.00 C ATOM 553 OE1 GLU A 37 17.279 -9.158 -1.948 1.00 0.00 O ATOM 554 OE2 GLU A 37 17.969 -9.465 0.069 1.00 0.00 O ATOM 0 H GLU A 37 12.741 -8.704 -3.184 1.00 0.00 H new ATOM 0 HA GLU A 37 14.893 -10.019 -1.717 1.00 0.00 H new ATOM 0 HB2 GLU A 37 15.548 -7.457 -2.181 1.00 0.00 H new ATOM 0 HB3 GLU A 37 14.302 -7.105 -1.000 1.00 0.00 H new ATOM 0 HG2 GLU A 37 16.343 -7.281 0.266 1.00 0.00 H new ATOM 0 HG3 GLU A 37 15.475 -8.771 0.579 1.00 0.00 H new ATOM 561 N ASN A 38 13.321 -10.154 0.257 1.00 0.00 N ATOM 562 CA ASN A 38 12.238 -10.447 1.247 1.00 0.00 C ATOM 563 C ASN A 38 12.678 -10.035 2.663 1.00 0.00 C ATOM 564 O ASN A 38 12.128 -10.488 3.647 1.00 0.00 O ATOM 565 CB ASN A 38 12.038 -11.962 1.167 1.00 0.00 C ATOM 566 CG ASN A 38 11.471 -12.330 -0.205 1.00 0.00 C ATOM 567 OD1 ASN A 38 10.732 -11.566 -0.795 1.00 0.00 O ATOM 568 ND2 ASN A 38 11.789 -13.476 -0.743 1.00 0.00 N ATOM 0 H ASN A 38 14.220 -10.589 0.464 1.00 0.00 H new ATOM 0 HA ASN A 38 11.321 -9.898 1.032 1.00 0.00 H new ATOM 0 HB2 ASN A 38 12.987 -12.474 1.329 1.00 0.00 H new ATOM 0 HB3 ASN A 38 11.359 -12.292 1.953 1.00 0.00 H new ATOM 0 HD21 ASN A 38 11.417 -13.730 -1.658 1.00 0.00 H new ATOM 0 HD22 ASN A 38 12.409 -14.117 -0.248 1.00 0.00 H new ATOM 575 N LYS A 39 13.674 -9.188 2.765 1.00 0.00 N ATOM 576 CA LYS A 39 14.168 -8.746 4.109 1.00 0.00 C ATOM 577 C LYS A 39 13.097 -7.952 4.861 1.00 0.00 C ATOM 578 O LYS A 39 12.914 -8.123 6.052 1.00 0.00 O ATOM 579 CB LYS A 39 15.383 -7.861 3.811 1.00 0.00 C ATOM 580 CG LYS A 39 16.507 -8.706 3.200 1.00 0.00 C ATOM 581 CD LYS A 39 17.058 -9.672 4.253 1.00 0.00 C ATOM 582 CE LYS A 39 18.182 -10.510 3.642 1.00 0.00 C ATOM 583 NZ LYS A 39 18.652 -11.383 4.753 1.00 0.00 N ATOM 0 H LYS A 39 14.169 -8.781 1.971 1.00 0.00 H new ATOM 0 HA LYS A 39 14.419 -9.595 4.745 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.102 -7.062 3.124 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.731 -7.385 4.728 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.131 -9.264 2.343 1.00 0.00 H new ATOM 0 HG3 LYS A 39 17.304 -8.059 2.834 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.432 -9.115 5.112 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.262 -10.322 4.616 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.822 -11.101 2.800 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.987 -9.878 3.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.425 -11.990 4.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.994 -10.792 5.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.865 -11.977 5.085 1.00 0.00 H new ATOM 597 N GLY A 40 12.398 -7.079 4.182 1.00 0.00 N ATOM 598 CA GLY A 40 11.346 -6.264 4.864 1.00 0.00 C ATOM 599 C GLY A 40 10.238 -5.930 3.870 1.00 0.00 C ATOM 600 O GLY A 40 9.914 -4.778 3.651 1.00 0.00 O ATOM 0 H GLY A 40 12.510 -6.895 3.185 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.936 -6.815 5.711 1.00 0.00 H new ATOM 0 HA3 GLY A 40 11.782 -5.347 5.261 1.00 0.00 H new ATOM 604 N LEU A 41 9.664 -6.932 3.261 1.00 0.00 N ATOM 605 CA LEU A 41 8.580 -6.686 2.264 1.00 0.00 C ATOM 606 C LEU A 41 7.252 -6.377 2.962 1.00 0.00 C ATOM 607 O LEU A 41 6.858 -7.045 3.898 1.00 0.00 O ATOM 608 CB LEU A 41 8.475 -7.985 1.465 1.00 0.00 C ATOM 609 CG LEU A 41 7.463 -7.811 0.331 1.00 0.00 C ATOM 610 CD1 LEU A 41 7.930 -6.707 -0.625 1.00 0.00 C ATOM 611 CD2 LEU A 41 7.344 -9.125 -0.436 1.00 0.00 C ATOM 0 H LEU A 41 9.899 -7.913 3.411 1.00 0.00 H new ATOM 0 HA LEU A 41 8.801 -5.828 1.630 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.450 -8.253 1.058 1.00 0.00 H new ATOM 0 HB3 LEU A 41 8.167 -8.801 2.118 1.00 0.00 H new ATOM 0 HG LEU A 41 6.496 -7.534 0.750 1.00 0.00 H new ATOM 0 HD11 LEU A 41 7.203 -6.590 -1.429 1.00 0.00 H new ATOM 0 HD12 LEU A 41 8.021 -5.768 -0.079 1.00 0.00 H new ATOM 0 HD13 LEU A 41 8.898 -6.977 -1.047 1.00 0.00 H new ATOM 0 HD21 LEU A 41 6.624 -9.009 -1.246 1.00 0.00 H new ATOM 0 HD22 LEU A 41 8.316 -9.394 -0.850 1.00 0.00 H new ATOM 0 HD23 LEU A 41 7.007 -9.911 0.239 1.00 0.00 H new ATOM 623 N VAL A 42 6.558 -5.374 2.493 1.00 0.00 N ATOM 624 CA VAL A 42 5.243 -5.005 3.088 1.00 0.00 C ATOM 625 C VAL A 42 4.206 -5.027 1.966 1.00 0.00 C ATOM 626 O VAL A 42 4.443 -4.499 0.895 1.00 0.00 O ATOM 627 CB VAL A 42 5.442 -3.590 3.645 1.00 0.00 C ATOM 628 CG1 VAL A 42 4.107 -3.016 4.135 1.00 0.00 C ATOM 629 CG2 VAL A 42 6.427 -3.642 4.813 1.00 0.00 C ATOM 0 H VAL A 42 6.852 -4.788 1.712 1.00 0.00 H new ATOM 0 HA VAL A 42 4.902 -5.679 3.874 1.00 0.00 H new ATOM 0 HB VAL A 42 5.833 -2.950 2.854 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.265 -2.011 4.527 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.402 -2.975 3.305 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.704 -3.654 4.922 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.571 -2.638 5.212 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.030 -4.290 5.595 1.00 0.00 H new ATOM 0 HG23 VAL A 42 7.382 -4.035 4.466 1.00 0.00 H new ATOM 639 N GLU A 43 3.083 -5.658 2.181 1.00 0.00 N ATOM 640 CA GLU A 43 2.068 -5.738 1.094 1.00 0.00 C ATOM 641 C GLU A 43 1.049 -4.593 1.154 1.00 0.00 C ATOM 642 O GLU A 43 0.175 -4.562 1.999 1.00 0.00 O ATOM 643 CB GLU A 43 1.376 -7.095 1.288 1.00 0.00 C ATOM 644 CG GLU A 43 0.685 -7.154 2.658 1.00 0.00 C ATOM 645 CD GLU A 43 1.105 -8.425 3.403 1.00 0.00 C ATOM 646 OE1 GLU A 43 1.156 -9.469 2.772 1.00 0.00 O ATOM 647 OE2 GLU A 43 1.370 -8.333 4.591 1.00 0.00 O ATOM 0 H GLU A 43 2.827 -6.118 3.055 1.00 0.00 H new ATOM 0 HA GLU A 43 2.541 -5.647 0.116 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.643 -7.253 0.497 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.108 -7.898 1.208 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.949 -6.274 3.245 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.397 -7.139 2.529 1.00 0.00 H new ATOM 654 N CYS A 44 1.121 -3.685 0.208 1.00 0.00 N ATOM 655 CA CYS A 44 0.117 -2.577 0.135 1.00 0.00 C ATOM 656 C CYS A 44 -1.222 -3.239 -0.193 1.00 0.00 C ATOM 657 O CYS A 44 -1.251 -4.425 -0.475 1.00 0.00 O ATOM 658 CB CYS A 44 0.577 -1.688 -1.028 1.00 0.00 C ATOM 659 SG CYS A 44 0.261 0.060 -0.675 1.00 0.00 S ATOM 0 H CYS A 44 1.836 -3.665 -0.519 1.00 0.00 H new ATOM 0 HA CYS A 44 0.023 -1.990 1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.641 -1.840 -1.207 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.056 -1.978 -1.940 1.00 0.00 H new ATOM 0 HG CYS A 44 -0.367 0.599 -1.678 1.00 0.00 H new ATOM 664 N ASN A 45 -2.327 -2.532 -0.159 1.00 0.00 N ATOM 665 CA ASN A 45 -3.631 -3.209 -0.474 1.00 0.00 C ATOM 666 C ASN A 45 -3.550 -3.917 -1.841 1.00 0.00 C ATOM 667 O ASN A 45 -3.517 -5.129 -1.915 1.00 0.00 O ATOM 668 CB ASN A 45 -4.667 -2.085 -0.511 1.00 0.00 C ATOM 669 CG ASN A 45 -4.930 -1.579 0.910 1.00 0.00 C ATOM 670 OD1 ASN A 45 -4.667 -2.271 1.875 1.00 0.00 O ATOM 671 ND2 ASN A 45 -5.438 -0.390 1.082 1.00 0.00 N ATOM 0 H ASN A 45 -2.386 -1.539 0.067 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.886 -3.971 0.262 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.309 -1.268 -1.138 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.594 -2.446 -0.956 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -5.614 -0.042 2.025 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -5.659 0.192 0.274 1.00 0.00 H new ATOM 678 N ASN A 46 -3.488 -3.170 -2.912 1.00 0.00 N ATOM 679 CA ASN A 46 -3.373 -3.791 -4.269 1.00 0.00 C ATOM 680 C ASN A 46 -1.956 -3.597 -4.839 1.00 0.00 C ATOM 681 O ASN A 46 -1.780 -3.484 -6.038 1.00 0.00 O ATOM 682 CB ASN A 46 -4.424 -3.074 -5.116 1.00 0.00 C ATOM 683 CG ASN A 46 -5.816 -3.352 -4.538 1.00 0.00 C ATOM 684 OD1 ASN A 46 -6.610 -2.448 -4.375 1.00 0.00 O ATOM 685 ND2 ASN A 46 -6.149 -4.576 -4.218 1.00 0.00 N ATOM 0 H ASN A 46 -3.512 -2.150 -2.907 1.00 0.00 H new ATOM 0 HA ASN A 46 -3.539 -4.868 -4.250 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.229 -2.002 -5.126 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -4.371 -3.418 -6.149 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -7.074 -4.769 -3.833 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -5.484 -5.337 -4.354 1.00 0.00 H new ATOM 692 N HIS A 47 -0.955 -3.514 -3.993 1.00 0.00 N ATOM 693 CA HIS A 47 0.442 -3.276 -4.494 1.00 0.00 C ATOM 694 C HIS A 47 1.480 -3.833 -3.491 1.00 0.00 C ATOM 695 O HIS A 47 1.199 -3.972 -2.323 1.00 0.00 O ATOM 696 CB HIS A 47 0.475 -1.726 -4.641 1.00 0.00 C ATOM 697 CG HIS A 47 1.837 -1.120 -4.369 1.00 0.00 C ATOM 698 ND1 HIS A 47 1.992 0.030 -3.593 1.00 0.00 N ATOM 699 CD2 HIS A 47 3.105 -1.476 -4.760 1.00 0.00 C ATOM 700 CE1 HIS A 47 3.305 0.311 -3.541 1.00 0.00 C ATOM 701 NE2 HIS A 47 4.022 -0.574 -4.235 1.00 0.00 N ATOM 0 H HIS A 47 -1.042 -3.600 -2.980 1.00 0.00 H new ATOM 0 HA HIS A 47 0.692 -3.778 -5.428 1.00 0.00 H new ATOM 0 HB2 HIS A 47 0.162 -1.458 -5.650 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -0.251 -1.289 -3.956 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.351 -2.326 -5.380 1.00 0.00 H new ATOM 0 HE1 HIS A 47 3.727 1.148 -3.005 1.00 0.00 H new ATOM 0 HE2 HIS A 47 5.035 -0.586 -4.355 1.00 0.00 H new ATOM 709 N TYR A 48 2.671 -4.167 -3.948 1.00 0.00 N ATOM 710 CA TYR A 48 3.713 -4.715 -3.014 1.00 0.00 C ATOM 711 C TYR A 48 4.962 -3.819 -2.976 1.00 0.00 C ATOM 712 O TYR A 48 5.610 -3.593 -3.980 1.00 0.00 O ATOM 713 CB TYR A 48 4.080 -6.101 -3.571 1.00 0.00 C ATOM 714 CG TYR A 48 3.670 -7.177 -2.591 1.00 0.00 C ATOM 715 CD1 TYR A 48 4.463 -7.444 -1.465 1.00 0.00 C ATOM 716 CD2 TYR A 48 2.499 -7.907 -2.808 1.00 0.00 C ATOM 717 CE1 TYR A 48 4.080 -8.443 -0.560 1.00 0.00 C ATOM 718 CE2 TYR A 48 2.116 -8.904 -1.903 1.00 0.00 C ATOM 719 CZ TYR A 48 2.905 -9.171 -0.778 1.00 0.00 C ATOM 720 OH TYR A 48 2.525 -10.153 0.114 1.00 0.00 O ATOM 0 H TYR A 48 2.964 -4.084 -4.922 1.00 0.00 H new ATOM 0 HA TYR A 48 3.333 -4.764 -1.994 1.00 0.00 H new ATOM 0 HB2 TYR A 48 3.583 -6.261 -4.528 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.153 -6.155 -3.756 1.00 0.00 H new ATOM 0 HD1 TYR A 48 5.368 -6.880 -1.296 1.00 0.00 H new ATOM 0 HD2 TYR A 48 1.888 -7.702 -3.675 1.00 0.00 H new ATOM 0 HE1 TYR A 48 4.692 -8.651 0.306 1.00 0.00 H new ATOM 0 HE2 TYR A 48 1.211 -9.468 -2.073 1.00 0.00 H new ATOM 0 HH TYR A 48 1.685 -10.560 -0.186 1.00 0.00 H new ATOM 730 N LEU A 49 5.320 -3.353 -1.807 1.00 0.00 N ATOM 731 CA LEU A 49 6.548 -2.514 -1.652 1.00 0.00 C ATOM 732 C LEU A 49 7.227 -2.914 -0.336 1.00 0.00 C ATOM 733 O LEU A 49 6.551 -3.209 0.631 1.00 0.00 O ATOM 734 CB LEU A 49 6.075 -1.060 -1.596 1.00 0.00 C ATOM 735 CG LEU A 49 7.287 -0.135 -1.745 1.00 0.00 C ATOM 736 CD1 LEU A 49 7.853 -0.269 -3.161 1.00 0.00 C ATOM 737 CD2 LEU A 49 6.866 1.317 -1.505 1.00 0.00 C ATOM 0 H LEU A 49 4.807 -3.520 -0.941 1.00 0.00 H new ATOM 0 HA LEU A 49 7.258 -2.647 -2.468 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.355 -0.868 -2.391 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.567 -0.866 -0.652 1.00 0.00 H new ATOM 0 HG LEU A 49 8.046 -0.415 -1.014 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.716 0.388 -3.272 1.00 0.00 H new ATOM 0 HD12 LEU A 49 8.158 -1.301 -3.335 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.089 0.011 -3.886 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.732 1.970 -1.612 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.106 1.600 -2.233 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.460 1.416 -0.499 1.00 0.00 H new ATOM 749 N CYS A 50 8.538 -2.932 -0.277 1.00 0.00 N ATOM 750 CA CYS A 50 9.209 -3.324 0.993 1.00 0.00 C ATOM 751 C CYS A 50 9.556 -2.081 1.805 1.00 0.00 C ATOM 752 O CYS A 50 9.608 -0.984 1.288 1.00 0.00 O ATOM 753 CB CYS A 50 10.444 -4.162 0.599 1.00 0.00 C ATOM 754 SG CYS A 50 11.760 -3.132 -0.096 1.00 0.00 S ATOM 0 H CYS A 50 9.163 -2.694 -1.047 1.00 0.00 H new ATOM 0 HA CYS A 50 8.564 -3.923 1.636 1.00 0.00 H new ATOM 0 HB2 CYS A 50 10.820 -4.690 1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 50 10.152 -4.919 -0.129 1.00 0.00 H new ATOM 0 HG CYS A 50 11.238 -2.088 -0.668 1.00 0.00 H new ATOM 759 N LEU A 51 9.764 -2.256 3.076 1.00 0.00 N ATOM 760 CA LEU A 51 10.067 -1.098 3.961 1.00 0.00 C ATOM 761 C LEU A 51 11.338 -0.390 3.512 1.00 0.00 C ATOM 762 O LEU A 51 11.453 0.816 3.616 1.00 0.00 O ATOM 763 CB LEU A 51 10.287 -1.704 5.352 1.00 0.00 C ATOM 764 CG LEU A 51 10.012 -0.671 6.460 1.00 0.00 C ATOM 765 CD1 LEU A 51 10.807 0.620 6.239 1.00 0.00 C ATOM 766 CD2 LEU A 51 8.510 -0.352 6.504 1.00 0.00 C ATOM 0 H LEU A 51 9.737 -3.161 3.546 1.00 0.00 H new ATOM 0 HA LEU A 51 9.263 -0.363 3.942 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.632 -2.565 5.484 1.00 0.00 H new ATOM 0 HB3 LEU A 51 11.312 -2.067 5.436 1.00 0.00 H new ATOM 0 HG LEU A 51 10.331 -1.102 7.409 1.00 0.00 H new ATOM 0 HD11 LEU A 51 10.587 1.325 7.041 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.873 0.395 6.237 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.527 1.060 5.282 1.00 0.00 H new ATOM 0 HD21 LEU A 51 8.316 0.379 7.289 1.00 0.00 H new ATOM 0 HD22 LEU A 51 8.196 0.055 5.543 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.950 -1.264 6.712 1.00 0.00 H new ATOM 778 N ASN A 52 12.310 -1.131 3.049 1.00 0.00 N ATOM 779 CA ASN A 52 13.600 -0.496 2.646 1.00 0.00 C ATOM 780 C ASN A 52 13.373 0.675 1.671 1.00 0.00 C ATOM 781 O ASN A 52 13.906 1.753 1.865 1.00 0.00 O ATOM 782 CB ASN A 52 14.403 -1.604 1.951 1.00 0.00 C ATOM 783 CG ASN A 52 14.646 -2.773 2.909 1.00 0.00 C ATOM 784 OD1 ASN A 52 15.213 -2.598 3.969 1.00 0.00 O ATOM 785 ND2 ASN A 52 14.243 -3.970 2.574 1.00 0.00 N ATOM 0 H ASN A 52 12.268 -2.143 2.933 1.00 0.00 H new ATOM 0 HA ASN A 52 14.118 -0.085 3.512 1.00 0.00 H new ATOM 0 HB2 ASN A 52 13.864 -1.954 1.071 1.00 0.00 H new ATOM 0 HB3 ASN A 52 15.357 -1.207 1.604 1.00 0.00 H new ATOM 0 HD21 ASN A 52 14.405 -4.757 3.202 1.00 0.00 H new ATOM 0 HD22 ASN A 52 13.767 -4.117 1.684 1.00 0.00 H new ATOM 792 N CYS A 53 12.576 0.485 0.648 1.00 0.00 N ATOM 793 CA CYS A 53 12.306 1.606 -0.308 1.00 0.00 C ATOM 794 C CYS A 53 11.090 2.407 0.162 1.00 0.00 C ATOM 795 O CYS A 53 10.949 3.576 -0.145 1.00 0.00 O ATOM 796 CB CYS A 53 12.092 0.983 -1.694 1.00 0.00 C ATOM 797 SG CYS A 53 10.678 -0.145 -1.694 1.00 0.00 S ATOM 0 H CYS A 53 12.103 -0.393 0.434 1.00 0.00 H new ATOM 0 HA CYS A 53 13.141 2.305 -0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 53 11.931 1.772 -2.429 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.990 0.444 -1.996 1.00 0.00 H new ATOM 0 HG CYS A 53 10.323 -0.396 -0.469 1.00 0.00 H new ATOM 802 N LEU A 54 10.209 1.781 0.906 1.00 0.00 N ATOM 803 CA LEU A 54 8.989 2.492 1.405 1.00 0.00 C ATOM 804 C LEU A 54 9.399 3.717 2.221 1.00 0.00 C ATOM 805 O LEU A 54 8.813 4.764 2.099 1.00 0.00 O ATOM 806 CB LEU A 54 8.291 1.478 2.315 1.00 0.00 C ATOM 807 CG LEU A 54 6.935 2.012 2.773 1.00 0.00 C ATOM 808 CD1 LEU A 54 6.088 0.840 3.262 1.00 0.00 C ATOM 809 CD2 LEU A 54 7.113 3.008 3.925 1.00 0.00 C ATOM 0 H LEU A 54 10.283 0.804 1.190 1.00 0.00 H new ATOM 0 HA LEU A 54 8.348 2.835 0.592 1.00 0.00 H new ATOM 0 HB2 LEU A 54 8.156 0.536 1.783 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.917 1.268 3.182 1.00 0.00 H new ATOM 0 HG LEU A 54 6.450 2.518 1.938 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.116 1.206 3.593 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.950 0.127 2.449 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.593 0.349 4.094 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.137 3.379 4.239 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.600 2.511 4.764 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.729 3.844 3.592 1.00 0.00 H new ATOM 821 N THR A 55 10.397 3.584 3.052 1.00 0.00 N ATOM 822 CA THR A 55 10.853 4.745 3.882 1.00 0.00 C ATOM 823 C THR A 55 11.377 5.870 2.978 1.00 0.00 C ATOM 824 O THR A 55 11.117 7.033 3.222 1.00 0.00 O ATOM 825 CB THR A 55 11.969 4.187 4.777 1.00 0.00 C ATOM 826 OG1 THR A 55 11.428 3.206 5.646 1.00 0.00 O ATOM 827 CG2 THR A 55 12.603 5.309 5.607 1.00 0.00 C ATOM 0 H THR A 55 10.920 2.720 3.195 1.00 0.00 H new ATOM 0 HA THR A 55 10.045 5.174 4.474 1.00 0.00 H new ATOM 0 HB THR A 55 12.737 3.741 4.145 1.00 0.00 H new ATOM 0 HG1 THR A 55 12.111 2.928 6.291 1.00 0.00 H new ATOM 0 HG21 THR A 55 13.392 4.896 6.235 1.00 0.00 H new ATOM 0 HG22 THR A 55 13.026 6.060 4.940 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.842 5.770 6.236 1.00 0.00 H new ATOM 835 N LEU A 56 12.123 5.538 1.951 1.00 0.00 N ATOM 836 CA LEU A 56 12.673 6.602 1.050 1.00 0.00 C ATOM 837 C LEU A 56 11.531 7.420 0.432 1.00 0.00 C ATOM 838 O LEU A 56 11.593 8.634 0.369 1.00 0.00 O ATOM 839 CB LEU A 56 13.446 5.854 -0.041 1.00 0.00 C ATOM 840 CG LEU A 56 14.713 5.241 0.556 1.00 0.00 C ATOM 841 CD1 LEU A 56 15.354 4.294 -0.462 1.00 0.00 C ATOM 842 CD2 LEU A 56 15.702 6.357 0.901 1.00 0.00 C ATOM 0 H LEU A 56 12.374 4.582 1.698 1.00 0.00 H new ATOM 0 HA LEU A 56 13.311 7.302 1.590 1.00 0.00 H new ATOM 0 HB2 LEU A 56 12.821 5.073 -0.473 1.00 0.00 H new ATOM 0 HB3 LEU A 56 13.707 6.537 -0.849 1.00 0.00 H new ATOM 0 HG LEU A 56 14.456 4.685 1.458 1.00 0.00 H new ATOM 0 HD11 LEU A 56 16.257 3.858 -0.035 1.00 0.00 H new ATOM 0 HD12 LEU A 56 14.651 3.500 -0.713 1.00 0.00 H new ATOM 0 HD13 LEU A 56 15.611 4.849 -1.364 1.00 0.00 H new ATOM 0 HD21 LEU A 56 16.606 5.923 1.327 1.00 0.00 H new ATOM 0 HD22 LEU A 56 15.956 6.910 -0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 56 15.249 7.034 1.625 1.00 0.00 H new ATOM 854 N LEU A 57 10.487 6.767 -0.001 1.00 0.00 N ATOM 855 CA LEU A 57 9.325 7.499 -0.593 1.00 0.00 C ATOM 856 C LEU A 57 8.166 7.568 0.409 1.00 0.00 C ATOM 857 O LEU A 57 7.063 7.934 0.054 1.00 0.00 O ATOM 858 CB LEU A 57 8.896 6.655 -1.793 1.00 0.00 C ATOM 859 CG LEU A 57 9.795 6.948 -2.993 1.00 0.00 C ATOM 860 CD1 LEU A 57 9.954 5.673 -3.824 1.00 0.00 C ATOM 861 CD2 LEU A 57 9.145 8.037 -3.854 1.00 0.00 C ATOM 0 H LEU A 57 10.386 5.752 0.029 1.00 0.00 H new ATOM 0 HA LEU A 57 9.591 8.521 -0.864 1.00 0.00 H new ATOM 0 HB2 LEU A 57 8.949 5.596 -1.540 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.858 6.871 -2.046 1.00 0.00 H new ATOM 0 HG LEU A 57 10.773 7.286 -2.649 1.00 0.00 H new ATOM 0 HD11 LEU A 57 10.595 5.876 -4.682 1.00 0.00 H new ATOM 0 HD12 LEU A 57 10.405 4.893 -3.211 1.00 0.00 H new ATOM 0 HD13 LEU A 57 8.976 5.341 -4.172 1.00 0.00 H new ATOM 0 HD21 LEU A 57 9.782 8.251 -4.712 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.171 7.693 -4.202 1.00 0.00 H new ATOM 0 HD23 LEU A 57 9.019 8.943 -3.261 1.00 0.00 H new ATOM 873 N LEU A 58 8.388 7.176 1.650 1.00 0.00 N ATOM 874 CA LEU A 58 7.279 7.161 2.662 1.00 0.00 C ATOM 875 C LEU A 58 6.198 6.183 2.190 1.00 0.00 C ATOM 876 O LEU A 58 6.081 5.914 1.009 1.00 0.00 O ATOM 877 CB LEU A 58 6.731 8.595 2.734 1.00 0.00 C ATOM 878 CG LEU A 58 6.850 9.148 4.162 1.00 0.00 C ATOM 879 CD1 LEU A 58 6.050 8.277 5.134 1.00 0.00 C ATOM 880 CD2 LEU A 58 8.319 9.180 4.594 1.00 0.00 C ATOM 0 H LEU A 58 9.293 6.866 2.003 1.00 0.00 H new ATOM 0 HA LEU A 58 7.619 6.840 3.646 1.00 0.00 H new ATOM 0 HB2 LEU A 58 7.280 9.235 2.043 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.688 8.608 2.419 1.00 0.00 H new ATOM 0 HG LEU A 58 6.449 10.162 4.176 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.142 8.679 6.143 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.001 8.273 4.839 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.437 7.258 5.113 1.00 0.00 H new ATOM 0 HD21 LEU A 58 8.392 9.574 5.608 1.00 0.00 H new ATOM 0 HD22 LEU A 58 8.728 8.170 4.567 1.00 0.00 H new ATOM 0 HD23 LEU A 58 8.884 9.819 3.915 1.00 0.00 H new ATOM 892 N SER A 59 5.392 5.651 3.083 1.00 0.00 N ATOM 893 CA SER A 59 4.317 4.714 2.623 1.00 0.00 C ATOM 894 C SER A 59 3.374 5.514 1.726 1.00 0.00 C ATOM 895 O SER A 59 3.185 5.211 0.563 1.00 0.00 O ATOM 896 CB SER A 59 3.605 4.245 3.893 1.00 0.00 C ATOM 897 OG SER A 59 2.953 3.005 3.637 1.00 0.00 O ATOM 0 H SER A 59 5.431 5.821 4.088 1.00 0.00 H new ATOM 0 HA SER A 59 4.689 3.856 2.063 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.323 4.130 4.705 1.00 0.00 H new ATOM 0 HB3 SER A 59 2.878 4.992 4.213 1.00 0.00 H new ATOM 0 HG SER A 59 2.497 2.701 4.450 1.00 0.00 H new ATOM 903 N VAL A 60 2.843 6.578 2.262 1.00 0.00 N ATOM 904 CA VAL A 60 1.971 7.480 1.469 1.00 0.00 C ATOM 905 C VAL A 60 2.074 8.904 2.023 1.00 0.00 C ATOM 906 O VAL A 60 1.100 9.450 2.508 1.00 0.00 O ATOM 907 CB VAL A 60 0.545 6.941 1.597 1.00 0.00 C ATOM 908 CG1 VAL A 60 0.465 5.541 0.988 1.00 0.00 C ATOM 909 CG2 VAL A 60 0.133 6.884 3.072 1.00 0.00 C ATOM 0 H VAL A 60 2.981 6.862 3.232 1.00 0.00 H new ATOM 0 HA VAL A 60 2.268 7.512 0.421 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.133 7.607 1.064 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.552 5.161 1.081 1.00 0.00 H new ATOM 0 HG12 VAL A 60 0.740 5.586 -0.066 1.00 0.00 H new ATOM 0 HG13 VAL A 60 1.150 4.876 1.514 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.884 6.499 3.151 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.813 6.227 3.615 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.176 7.885 3.501 1.00 0.00 H new ATOM 919 N SER A 61 3.244 9.517 1.969 1.00 0.00 N ATOM 920 CA SER A 61 3.384 10.918 2.510 1.00 0.00 C ATOM 921 C SER A 61 2.297 11.809 1.904 1.00 0.00 C ATOM 922 O SER A 61 1.657 12.589 2.584 1.00 0.00 O ATOM 923 CB SER A 61 4.770 11.398 2.071 1.00 0.00 C ATOM 924 OG SER A 61 4.850 11.384 0.652 1.00 0.00 O ATOM 0 H SER A 61 4.096 9.114 1.579 1.00 0.00 H new ATOM 0 HA SER A 61 3.278 10.953 3.594 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.953 12.405 2.446 1.00 0.00 H new ATOM 0 HB3 SER A 61 5.541 10.754 2.496 1.00 0.00 H new ATOM 0 HG SER A 61 5.737 11.693 0.371 1.00 0.00 H new ATOM 930 N ASN A 62 2.062 11.644 0.636 1.00 0.00 N ATOM 931 CA ASN A 62 0.991 12.412 -0.048 1.00 0.00 C ATOM 932 C ASN A 62 0.092 11.425 -0.795 1.00 0.00 C ATOM 933 O ASN A 62 -1.118 11.479 -0.708 1.00 0.00 O ATOM 934 CB ASN A 62 1.713 13.339 -1.024 1.00 0.00 C ATOM 935 CG ASN A 62 2.555 14.345 -0.239 1.00 0.00 C ATOM 936 OD1 ASN A 62 3.748 14.454 -0.451 1.00 0.00 O ATOM 937 ND2 ASN A 62 1.982 15.092 0.664 1.00 0.00 N ATOM 0 H ASN A 62 2.575 10.999 0.035 1.00 0.00 H new ATOM 0 HA ASN A 62 0.367 12.984 0.638 1.00 0.00 H new ATOM 0 HB2 ASN A 62 2.349 12.758 -1.692 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.989 13.863 -1.649 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.534 15.768 1.192 1.00 0.00 H new ATOM 0 HD22 ASN A 62 0.982 15.001 0.842 1.00 0.00 H new ATOM 944 N ARG A 63 0.696 10.526 -1.533 1.00 0.00 N ATOM 945 CA ARG A 63 -0.096 9.521 -2.305 1.00 0.00 C ATOM 946 C ARG A 63 0.754 8.281 -2.639 1.00 0.00 C ATOM 947 O ARG A 63 1.952 8.381 -2.822 1.00 0.00 O ATOM 948 CB ARG A 63 -0.494 10.259 -3.588 1.00 0.00 C ATOM 949 CG ARG A 63 0.765 10.694 -4.355 1.00 0.00 C ATOM 950 CD ARG A 63 0.356 11.433 -5.631 1.00 0.00 C ATOM 951 NE ARG A 63 1.641 11.785 -6.319 1.00 0.00 N ATOM 952 CZ ARG A 63 1.649 12.359 -7.508 1.00 0.00 C ATOM 953 NH1 ARG A 63 0.538 12.738 -8.096 1.00 0.00 N ATOM 954 NH2 ARG A 63 2.789 12.556 -8.115 1.00 0.00 N ATOM 0 H ARG A 63 1.708 10.446 -1.634 1.00 0.00 H new ATOM 0 HA ARG A 63 -0.956 9.156 -1.743 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.106 9.611 -4.215 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -1.100 11.131 -3.343 1.00 0.00 H new ATOM 0 HG2 ARG A 63 1.380 11.341 -3.729 1.00 0.00 H new ATOM 0 HG3 ARG A 63 1.371 9.823 -4.605 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -0.269 10.805 -6.265 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -0.222 12.327 -5.398 1.00 0.00 H new ATOM 0 HE ARG A 63 2.527 11.577 -5.859 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -0.359 12.591 -7.634 1.00 0.00 H new ATOM 0 HH12 ARG A 63 0.572 13.179 -9.015 1.00 0.00 H new ATOM 0 HH21 ARG A 63 3.660 12.267 -7.670 1.00 0.00 H new ATOM 0 HH22 ARG A 63 2.808 12.998 -9.034 1.00 0.00 H new ATOM 968 N CYS A 64 0.136 7.129 -2.778 1.00 0.00 N ATOM 969 CA CYS A 64 0.912 5.909 -3.168 1.00 0.00 C ATOM 970 C CYS A 64 1.006 5.900 -4.704 1.00 0.00 C ATOM 971 O CYS A 64 -0.002 5.758 -5.369 1.00 0.00 O ATOM 972 CB CYS A 64 0.103 4.709 -2.657 1.00 0.00 C ATOM 973 SG CYS A 64 1.222 3.305 -2.389 1.00 0.00 S ATOM 0 H CYS A 64 -0.864 6.983 -2.639 1.00 0.00 H new ATOM 0 HA CYS A 64 1.920 5.881 -2.754 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.405 4.967 -1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.669 4.442 -3.379 1.00 0.00 H new ATOM 0 HG CYS A 64 0.590 2.361 -1.756 1.00 0.00 H new ATOM 978 N PRO A 65 2.195 6.108 -5.237 1.00 0.00 N ATOM 979 CA PRO A 65 2.343 6.182 -6.716 1.00 0.00 C ATOM 980 C PRO A 65 2.050 4.844 -7.404 1.00 0.00 C ATOM 981 O PRO A 65 1.542 4.819 -8.510 1.00 0.00 O ATOM 982 CB PRO A 65 3.805 6.583 -6.908 1.00 0.00 C ATOM 983 CG PRO A 65 4.490 6.132 -5.661 1.00 0.00 C ATOM 984 CD PRO A 65 3.486 6.278 -4.552 1.00 0.00 C ATOM 0 HA PRO A 65 1.636 6.882 -7.161 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.234 6.106 -7.790 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.905 7.659 -7.047 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.821 5.098 -5.752 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.377 6.735 -5.465 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.632 5.526 -3.776 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.559 7.252 -4.069 1.00 0.00 H new ATOM 992 N ILE A 66 2.364 3.740 -6.777 1.00 0.00 N ATOM 993 CA ILE A 66 2.098 2.418 -7.432 1.00 0.00 C ATOM 994 C ILE A 66 0.599 2.108 -7.468 1.00 0.00 C ATOM 995 O ILE A 66 0.075 1.697 -8.487 1.00 0.00 O ATOM 996 CB ILE A 66 2.864 1.377 -6.616 1.00 0.00 C ATOM 997 CG1 ILE A 66 4.357 1.761 -6.536 1.00 0.00 C ATOM 998 CG2 ILE A 66 2.720 0.009 -7.288 1.00 0.00 C ATOM 999 CD1 ILE A 66 4.963 1.861 -7.944 1.00 0.00 C ATOM 0 H ILE A 66 2.788 3.693 -5.851 1.00 0.00 H new ATOM 0 HA ILE A 66 2.428 2.420 -8.471 1.00 0.00 H new ATOM 0 HB ILE A 66 2.456 1.337 -5.606 1.00 0.00 H new ATOM 0 HG12 ILE A 66 4.466 2.714 -6.018 1.00 0.00 H new ATOM 0 HG13 ILE A 66 4.899 1.017 -5.952 1.00 0.00 H new ATOM 0 HG21 ILE A 66 3.264 -0.739 -6.711 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.666 -0.265 -7.334 1.00 0.00 H new ATOM 0 HG23 ILE A 66 3.127 0.055 -8.298 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.016 2.133 -7.868 1.00 0.00 H new ATOM 0 HD12 ILE A 66 4.872 0.899 -8.449 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.432 2.622 -8.515 1.00 0.00 H new ATOM 1011 N CYS A 67 -0.100 2.321 -6.379 1.00 0.00 N ATOM 1012 CA CYS A 67 -1.574 2.056 -6.377 1.00 0.00 C ATOM 1013 C CYS A 67 -2.266 2.964 -7.401 1.00 0.00 C ATOM 1014 O CYS A 67 -3.382 2.710 -7.812 1.00 0.00 O ATOM 1015 CB CYS A 67 -2.053 2.363 -4.957 1.00 0.00 C ATOM 1016 SG CYS A 67 -1.460 1.071 -3.832 1.00 0.00 S ATOM 0 H CYS A 67 0.282 2.664 -5.498 1.00 0.00 H new ATOM 0 HA CYS A 67 -1.807 1.027 -6.652 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -1.682 3.337 -4.638 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.142 2.412 -4.931 1.00 0.00 H new ATOM 0 HG CYS A 67 -0.174 0.938 -3.964 1.00 0.00 H new ATOM 1021 N LYS A 68 -1.605 4.023 -7.823 1.00 0.00 N ATOM 1022 CA LYS A 68 -2.207 4.956 -8.827 1.00 0.00 C ATOM 1023 C LYS A 68 -3.518 5.532 -8.304 1.00 0.00 C ATOM 1024 O LYS A 68 -4.379 5.921 -9.071 1.00 0.00 O ATOM 1025 CB LYS A 68 -2.456 4.113 -10.083 1.00 0.00 C ATOM 1026 CG LYS A 68 -2.433 5.009 -11.320 1.00 0.00 C ATOM 1027 CD LYS A 68 -2.546 4.138 -12.571 1.00 0.00 C ATOM 1028 CE LYS A 68 -2.545 5.026 -13.815 1.00 0.00 C ATOM 1029 NZ LYS A 68 -2.645 4.077 -14.958 1.00 0.00 N ATOM 0 H LYS A 68 -0.668 4.279 -7.510 1.00 0.00 H new ATOM 0 HA LYS A 68 -1.549 5.800 -9.033 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -1.694 3.339 -10.169 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.418 3.606 -10.007 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -3.256 5.722 -11.283 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -1.510 5.588 -11.347 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.714 3.435 -12.613 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -3.461 3.547 -12.534 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -3.383 5.723 -13.805 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -1.635 5.623 -13.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -2.650 4.609 -15.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -1.830 3.431 -14.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -3.524 3.528 -14.877 1.00 0.00 H new ATOM 1043 N MET A 69 -3.678 5.597 -7.006 1.00 0.00 N ATOM 1044 CA MET A 69 -4.943 6.158 -6.443 1.00 0.00 C ATOM 1045 C MET A 69 -4.646 7.154 -5.308 1.00 0.00 C ATOM 1046 O MET A 69 -3.812 6.888 -4.464 1.00 0.00 O ATOM 1047 CB MET A 69 -5.720 4.957 -5.911 1.00 0.00 C ATOM 1048 CG MET A 69 -7.175 5.367 -5.683 1.00 0.00 C ATOM 1049 SD MET A 69 -7.982 5.640 -7.282 1.00 0.00 S ATOM 1050 CE MET A 69 -8.095 3.905 -7.778 1.00 0.00 C ATOM 0 H MET A 69 -2.993 5.288 -6.317 1.00 0.00 H new ATOM 0 HA MET A 69 -5.507 6.706 -7.197 1.00 0.00 H new ATOM 0 HB2 MET A 69 -5.668 4.131 -6.620 1.00 0.00 H new ATOM 0 HB3 MET A 69 -5.278 4.605 -4.979 1.00 0.00 H new ATOM 0 HG2 MET A 69 -7.700 4.591 -5.126 1.00 0.00 H new ATOM 0 HG3 MET A 69 -7.218 6.275 -5.082 1.00 0.00 H new ATOM 0 HE1 MET A 69 -8.960 3.768 -8.427 1.00 0.00 H new ATOM 0 HE2 MET A 69 -7.190 3.620 -8.315 1.00 0.00 H new ATOM 0 HE3 MET A 69 -8.203 3.280 -6.892 1.00 0.00 H new ATOM 1060 N PRO A 70 -5.334 8.283 -5.318 1.00 0.00 N ATOM 1061 CA PRO A 70 -5.112 9.304 -4.268 1.00 0.00 C ATOM 1062 C PRO A 70 -5.830 8.920 -2.970 1.00 0.00 C ATOM 1063 O PRO A 70 -6.797 8.183 -2.975 1.00 0.00 O ATOM 1064 CB PRO A 70 -5.710 10.573 -4.868 1.00 0.00 C ATOM 1065 CG PRO A 70 -6.741 10.104 -5.847 1.00 0.00 C ATOM 1066 CD PRO A 70 -6.366 8.709 -6.279 1.00 0.00 C ATOM 0 HA PRO A 70 -4.061 9.417 -4.003 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -6.158 11.199 -4.096 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -4.945 11.173 -5.361 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -7.731 10.109 -5.391 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -6.783 10.772 -6.707 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -7.228 8.042 -6.255 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -5.984 8.700 -7.300 1.00 0.00 H new ATOM 1074 N LEU A 71 -5.360 9.428 -1.861 1.00 0.00 N ATOM 1075 CA LEU A 71 -6.000 9.119 -0.545 1.00 0.00 C ATOM 1076 C LEU A 71 -5.945 10.364 0.357 1.00 0.00 C ATOM 1077 O LEU A 71 -5.209 10.387 1.326 1.00 0.00 O ATOM 1078 CB LEU A 71 -5.176 7.972 0.061 1.00 0.00 C ATOM 1079 CG LEU A 71 -3.691 8.358 0.097 1.00 0.00 C ATOM 1080 CD1 LEU A 71 -3.050 7.848 1.389 1.00 0.00 C ATOM 1081 CD2 LEU A 71 -2.976 7.735 -1.105 1.00 0.00 C ATOM 0 H LEU A 71 -4.553 10.050 -1.809 1.00 0.00 H new ATOM 0 HA LEU A 71 -7.047 8.837 -0.651 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -5.528 7.753 1.069 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -5.311 7.065 -0.528 1.00 0.00 H new ATOM 0 HG LEU A 71 -3.602 9.444 0.058 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -1.996 8.126 1.407 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.557 8.291 2.246 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.140 6.763 1.436 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -1.921 8.008 -1.082 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -3.072 6.650 -1.063 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.426 8.103 -2.027 1.00 0.00 H new