USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 321 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 LYS NZ :NH3+ 165:sc= 0.0574 (180deg=0) USER MOD Set 1.2: A 46 TYR OH : rot 165:sc= -1.09 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.761 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 133:sc= 2.05 USER MOD Single : A 34 ASN : amide:sc= -2.55 K(o=-2.6,f=-4.3!) USER MOD Single : A 35 GLN : amide:sc= -0.0757 X(o=-0.076,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0.016) USER MOD Single : A 47 LYS NZ :NH3+ 174:sc= -0.0394 (180deg=-0.0986) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot -169:sc= -0.456 USER MOD Single : A 53 THR OG1 : rot 35:sc= 1.13 USER MOD Single : A 54 SER OG : rot 59:sc= 1.06 USER MOD Single : A 57 SER OG : rot 180:sc= -0.0628 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -70:sc= 0.562 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 4.767 11.301 -18.829 1.00 41.11 N ATOM 409 CA TYR A 27 4.034 10.630 -17.762 1.00 44.42 C ATOM 410 C TYR A 27 3.952 9.129 -18.018 1.00 30.41 C ATOM 411 O TYR A 27 3.414 8.689 -19.033 1.00 72.12 O ATOM 412 CB TYR A 27 2.625 11.215 -17.638 1.00 71.32 C ATOM 413 CG TYR A 27 1.551 10.168 -17.450 1.00 11.41 C ATOM 414 CD1 TYR A 27 1.430 9.474 -16.253 1.00 32.21 C ATOM 415 CD2 TYR A 27 0.655 9.873 -18.471 1.00 32.51 C ATOM 416 CE1 TYR A 27 0.451 8.517 -16.077 1.00 51.50 C ATOM 417 CE2 TYR A 27 -0.329 8.918 -18.304 1.00 2.24 C ATOM 418 CZ TYR A 27 -0.427 8.242 -17.105 1.00 52.25 C ATOM 419 OH TYR A 27 -1.406 7.290 -16.935 1.00 55.21 O ATOM 0 HA TYR A 27 4.572 10.792 -16.828 1.00 44.42 H new ATOM 0 HB2 TYR A 27 2.600 11.905 -16.795 1.00 71.32 H new ATOM 0 HB3 TYR A 27 2.402 11.796 -18.533 1.00 71.32 H new ATOM 0 HD1 TYR A 27 2.114 9.687 -15.445 1.00 32.21 H new ATOM 0 HD2 TYR A 27 0.729 10.400 -19.411 1.00 32.51 H new ATOM 0 HE1 TYR A 27 0.373 7.986 -15.140 1.00 51.50 H new ATOM 0 HE2 TYR A 27 -1.018 8.702 -19.107 1.00 2.24 H new ATOM 0 HH TYR A 27 -1.940 7.220 -17.754 1.00 55.21 H new ATOM 429 N GLU A 28 4.492 8.347 -17.088 1.00 71.50 N ATOM 430 CA GLU A 28 4.481 6.894 -17.211 1.00 64.20 C ATOM 431 C GLU A 28 3.759 6.252 -16.030 1.00 64.23 C ATOM 432 O GLU A 28 4.265 6.215 -14.908 1.00 3.01 O ATOM 433 CB GLU A 28 5.911 6.357 -17.302 1.00 74.45 C ATOM 434 CG GLU A 28 6.234 5.708 -18.637 1.00 75.12 C ATOM 435 CD GLU A 28 5.939 4.221 -18.650 1.00 22.34 C ATOM 436 OE1 GLU A 28 6.171 3.560 -17.616 1.00 61.45 O ATOM 437 OE2 GLU A 28 5.473 3.717 -19.694 1.00 22.31 O ATOM 0 H GLU A 28 4.942 8.695 -16.242 1.00 71.50 H new ATOM 0 HA GLU A 28 3.945 6.637 -18.125 1.00 64.20 H new ATOM 0 HB2 GLU A 28 6.609 7.176 -17.127 1.00 74.45 H new ATOM 0 HB3 GLU A 28 6.068 5.629 -16.506 1.00 74.45 H new ATOM 0 HG2 GLU A 28 5.657 6.196 -19.423 1.00 75.12 H new ATOM 0 HG3 GLU A 28 7.287 5.868 -18.869 1.00 75.12 H new ATOM 444 N PRO A 29 2.549 5.737 -16.286 1.00 51.21 N ATOM 445 CA PRO A 29 1.730 5.087 -15.258 1.00 22.31 C ATOM 446 C PRO A 29 2.314 3.751 -14.811 1.00 11.33 C ATOM 447 O PRO A 29 2.619 2.890 -15.635 1.00 12.03 O ATOM 448 CB PRO A 29 0.385 4.877 -15.955 1.00 4.45 C ATOM 449 CG PRO A 29 0.714 4.822 -17.406 1.00 74.11 C ATOM 450 CD PRO A 29 1.884 5.746 -17.600 1.00 72.23 C ATOM 0 HA PRO A 29 1.665 5.686 -14.350 1.00 22.31 H new ATOM 0 HB2 PRO A 29 -0.093 3.956 -15.623 1.00 4.45 H new ATOM 0 HB3 PRO A 29 -0.305 5.692 -15.736 1.00 4.45 H new ATOM 0 HG2 PRO A 29 0.964 3.806 -17.711 1.00 74.11 H new ATOM 0 HG3 PRO A 29 -0.136 5.136 -18.011 1.00 74.11 H new ATOM 0 HD2 PRO A 29 2.548 5.393 -18.389 1.00 72.23 H new ATOM 0 HD3 PRO A 29 1.562 6.749 -17.880 1.00 72.23 H new ATOM 458 N GLY A 30 2.465 3.584 -13.500 1.00 61.35 N ATOM 459 CA GLY A 30 3.011 2.351 -12.968 1.00 33.02 C ATOM 460 C GLY A 30 4.437 2.511 -12.477 1.00 53.52 C ATOM 461 O GLY A 30 5.182 1.535 -12.382 1.00 65.41 O ATOM 0 H GLY A 30 2.218 4.282 -12.798 1.00 61.35 H new ATOM 0 HA2 GLY A 30 2.384 2.005 -12.146 1.00 33.02 H new ATOM 0 HA3 GLY A 30 2.980 1.581 -13.739 1.00 33.02 H new ATOM 465 N LYS A 31 4.819 3.745 -12.166 1.00 2.51 N ATOM 466 CA LYS A 31 6.164 4.031 -11.683 1.00 1.10 C ATOM 467 C LYS A 31 6.133 5.080 -10.576 1.00 40.11 C ATOM 468 O LYS A 31 5.736 6.223 -10.803 1.00 21.35 O ATOM 469 CB LYS A 31 7.048 4.516 -12.834 1.00 71.44 C ATOM 470 CG LYS A 31 8.280 3.655 -13.058 1.00 53.02 C ATOM 471 CD LYS A 31 9.485 4.496 -13.444 1.00 30.22 C ATOM 472 CE LYS A 31 10.117 4.005 -14.738 1.00 25.34 C ATOM 473 NZ LYS A 31 11.320 3.164 -14.484 1.00 11.34 N ATOM 0 H LYS A 31 4.215 4.564 -12.240 1.00 2.51 H new ATOM 0 HA LYS A 31 6.580 3.110 -11.275 1.00 1.10 H new ATOM 0 HB2 LYS A 31 6.458 4.537 -13.750 1.00 71.44 H new ATOM 0 HB3 LYS A 31 7.362 5.540 -12.633 1.00 71.44 H new ATOM 0 HG2 LYS A 31 8.503 3.094 -12.151 1.00 53.02 H new ATOM 0 HG3 LYS A 31 8.078 2.926 -13.842 1.00 53.02 H new ATOM 0 HD2 LYS A 31 9.182 5.537 -13.558 1.00 30.22 H new ATOM 0 HD3 LYS A 31 10.223 4.465 -12.643 1.00 30.22 H new ATOM 0 HE2 LYS A 31 9.385 3.430 -15.304 1.00 25.34 H new ATOM 0 HE3 LYS A 31 10.395 4.860 -15.354 1.00 25.34 H new ATOM 0 HZ1 LYS A 31 11.721 2.849 -15.390 1.00 11.34 H new ATOM 0 HZ2 LYS A 31 12.030 3.721 -13.966 1.00 11.34 H new ATOM 0 HZ3 LYS A 31 11.050 2.334 -13.918 1.00 11.34 H new ATOM 487 N GLU A 32 6.554 4.684 -9.379 1.00 35.50 N ATOM 488 CA GLU A 32 6.576 5.591 -8.238 1.00 14.34 C ATOM 489 C GLU A 32 7.229 6.919 -8.610 1.00 3.54 C ATOM 490 O GLU A 32 8.273 6.948 -9.262 1.00 1.03 O ATOM 491 CB GLU A 32 7.323 4.953 -7.064 1.00 43.43 C ATOM 492 CG GLU A 32 6.424 4.602 -5.890 1.00 72.22 C ATOM 493 CD GLU A 32 5.617 3.341 -6.130 1.00 33.43 C ATOM 494 OE1 GLU A 32 5.502 2.922 -7.300 1.00 74.24 O ATOM 495 OE2 GLU A 32 5.101 2.772 -5.145 1.00 34.04 O ATOM 0 H GLU A 32 6.884 3.741 -9.174 1.00 35.50 H new ATOM 0 HA GLU A 32 5.545 5.784 -7.941 1.00 14.34 H new ATOM 0 HB2 GLU A 32 7.823 4.049 -7.411 1.00 43.43 H new ATOM 0 HB3 GLU A 32 8.100 5.637 -6.724 1.00 43.43 H new ATOM 0 HG2 GLU A 32 7.034 4.474 -4.996 1.00 72.22 H new ATOM 0 HG3 GLU A 32 5.745 5.432 -5.696 1.00 72.22 H new ATOM 502 N TYR A 33 6.607 8.015 -8.191 1.00 23.23 N ATOM 503 CA TYR A 33 7.125 9.346 -8.482 1.00 3.12 C ATOM 504 C TYR A 33 7.408 10.114 -7.195 1.00 25.14 C ATOM 505 O TYR A 33 6.487 10.549 -6.503 1.00 54.12 O ATOM 506 CB TYR A 33 6.132 10.125 -9.346 1.00 53.44 C ATOM 507 CG TYR A 33 6.053 9.630 -10.773 1.00 55.21 C ATOM 508 CD1 TYR A 33 7.104 9.832 -11.659 1.00 63.03 C ATOM 509 CD2 TYR A 33 4.927 8.958 -11.234 1.00 50.35 C ATOM 510 CE1 TYR A 33 7.035 9.382 -12.964 1.00 3.22 C ATOM 511 CE2 TYR A 33 4.851 8.503 -12.536 1.00 41.22 C ATOM 512 CZ TYR A 33 5.907 8.718 -13.397 1.00 43.34 C ATOM 513 OH TYR A 33 5.835 8.267 -14.695 1.00 2.33 O ATOM 0 H TYR A 33 5.743 8.008 -7.649 1.00 23.23 H new ATOM 0 HA TYR A 33 8.061 9.232 -9.029 1.00 3.12 H new ATOM 0 HB2 TYR A 33 5.142 10.063 -8.893 1.00 53.44 H new ATOM 0 HB3 TYR A 33 6.415 11.178 -9.350 1.00 53.44 H new ATOM 0 HD1 TYR A 33 7.990 10.350 -11.322 1.00 63.03 H new ATOM 0 HD2 TYR A 33 4.098 8.789 -10.563 1.00 50.35 H new ATOM 0 HE1 TYR A 33 7.860 9.550 -13.641 1.00 3.22 H new ATOM 0 HE2 TYR A 33 3.969 7.982 -12.878 1.00 41.22 H new ATOM 0 HH TYR A 33 5.516 7.340 -14.702 1.00 2.33 H new ATOM 523 N ASN A 34 8.689 10.279 -6.881 1.00 4.25 N ATOM 524 CA ASN A 34 9.094 10.995 -5.676 1.00 2.44 C ATOM 525 C ASN A 34 8.989 12.504 -5.880 1.00 20.45 C ATOM 526 O ASN A 34 8.962 12.987 -7.010 1.00 15.43 O ATOM 527 CB ASN A 34 10.526 10.618 -5.292 1.00 62.22 C ATOM 528 CG ASN A 34 10.623 9.215 -4.726 1.00 43.11 C ATOM 529 OD1 ASN A 34 10.964 9.026 -3.559 1.00 23.22 O ATOM 530 ND2 ASN A 34 10.322 8.222 -5.555 1.00 32.34 N ATOM 0 H ASN A 34 9.464 9.927 -7.443 1.00 4.25 H new ATOM 0 HA ASN A 34 8.421 10.708 -4.868 1.00 2.44 H new ATOM 0 HB2 ASN A 34 11.167 10.698 -6.170 1.00 62.22 H new ATOM 0 HB3 ASN A 34 10.901 11.330 -4.557 1.00 62.22 H new ATOM 0 HD21 ASN A 34 10.369 7.256 -5.232 1.00 32.34 H new ATOM 0 HD22 ASN A 34 10.044 8.426 -6.515 1.00 32.34 H new ATOM 537 N GLN A 35 8.933 13.241 -4.774 1.00 53.43 N ATOM 538 CA GLN A 35 8.833 14.695 -4.832 1.00 11.20 C ATOM 539 C GLN A 35 9.917 15.280 -5.730 1.00 65.52 C ATOM 540 O GLN A 35 11.078 14.878 -5.662 1.00 64.33 O ATOM 541 CB GLN A 35 8.939 15.291 -3.427 1.00 35.13 C ATOM 542 CG GLN A 35 10.363 15.351 -2.898 1.00 54.05 C ATOM 543 CD GLN A 35 10.440 15.135 -1.400 1.00 34.03 C ATOM 544 OE1 GLN A 35 11.287 14.386 -0.912 1.00 10.31 O ATOM 545 NE2 GLN A 35 9.552 15.791 -0.662 1.00 33.53 N ATOM 0 H GLN A 35 8.955 12.856 -3.830 1.00 53.43 H new ATOM 0 HA GLN A 35 7.861 14.951 -5.254 1.00 11.20 H new ATOM 0 HB2 GLN A 35 8.521 16.297 -3.436 1.00 35.13 H new ATOM 0 HB3 GLN A 35 8.331 14.699 -2.743 1.00 35.13 H new ATOM 0 HG2 GLN A 35 10.965 14.595 -3.401 1.00 54.05 H new ATOM 0 HG3 GLN A 35 10.797 16.320 -3.144 1.00 54.05 H new ATOM 0 HE21 GLN A 35 8.868 16.401 -1.110 1.00 33.53 H new ATOM 0 HE22 GLN A 35 9.554 15.685 0.352 1.00 33.53 H new ATOM 554 N GLY A 36 9.531 16.234 -6.571 1.00 64.25 N ATOM 555 CA GLY A 36 10.482 16.861 -7.471 1.00 75.12 C ATOM 556 C GLY A 36 10.469 16.239 -8.853 1.00 33.54 C ATOM 557 O GLY A 36 10.875 16.870 -9.829 1.00 63.30 O ATOM 0 H GLY A 36 8.576 16.584 -6.646 1.00 64.25 H new ATOM 0 HA2 GLY A 36 10.254 17.924 -7.552 1.00 75.12 H new ATOM 0 HA3 GLY A 36 11.484 16.781 -7.049 1.00 75.12 H new ATOM 561 N ASP A 37 10.003 14.997 -8.937 1.00 71.32 N ATOM 562 CA ASP A 37 9.940 14.290 -10.210 1.00 14.54 C ATOM 563 C ASP A 37 9.111 15.070 -11.226 1.00 22.53 C ATOM 564 O ASP A 37 8.003 15.515 -10.927 1.00 31.13 O ATOM 565 CB ASP A 37 9.344 12.894 -10.013 1.00 62.51 C ATOM 566 CG ASP A 37 10.293 11.956 -9.292 1.00 50.04 C ATOM 567 OD1 ASP A 37 11.134 12.449 -8.510 1.00 53.32 O ATOM 568 OD2 ASP A 37 10.193 10.731 -9.508 1.00 42.14 O ATOM 0 H ASP A 37 9.664 14.460 -8.139 1.00 71.32 H new ATOM 0 HA ASP A 37 10.956 14.194 -10.594 1.00 14.54 H new ATOM 0 HB2 ASP A 37 8.417 12.975 -9.446 1.00 62.51 H new ATOM 0 HB3 ASP A 37 9.088 12.471 -10.984 1.00 62.51 H new ATOM 573 N ILE A 38 9.658 15.234 -12.426 1.00 2.53 N ATOM 574 CA ILE A 38 8.969 15.961 -13.485 1.00 42.31 C ATOM 575 C ILE A 38 8.757 15.078 -14.710 1.00 60.23 C ATOM 576 O ILE A 38 9.650 14.335 -15.115 1.00 75.23 O ATOM 577 CB ILE A 38 9.751 17.221 -13.903 1.00 3.24 C ATOM 578 CG1 ILE A 38 9.933 18.155 -12.705 1.00 30.35 C ATOM 579 CG2 ILE A 38 9.032 17.938 -15.036 1.00 61.01 C ATOM 580 CD1 ILE A 38 11.366 18.590 -12.490 1.00 51.45 C ATOM 0 H ILE A 38 10.575 14.874 -12.689 1.00 2.53 H new ATOM 0 HA ILE A 38 8.001 16.260 -13.084 1.00 42.31 H new ATOM 0 HB ILE A 38 10.737 16.919 -14.257 1.00 3.24 H new ATOM 0 HG12 ILE A 38 9.311 19.039 -12.846 1.00 30.35 H new ATOM 0 HG13 ILE A 38 9.575 17.653 -11.806 1.00 30.35 H new ATOM 0 HG21 ILE A 38 9.596 18.826 -15.321 1.00 61.01 H new ATOM 0 HG22 ILE A 38 8.949 17.271 -15.894 1.00 61.01 H new ATOM 0 HG23 ILE A 38 8.035 18.232 -14.706 1.00 61.01 H new ATOM 0 HD11 ILE A 38 11.420 19.250 -11.624 1.00 51.45 H new ATOM 0 HD12 ILE A 38 11.990 17.713 -12.317 1.00 51.45 H new ATOM 0 HD13 ILE A 38 11.722 19.120 -13.373 1.00 51.45 H new ATOM 592 N VAL A 39 7.568 15.167 -15.298 1.00 61.12 N ATOM 593 CA VAL A 39 7.239 14.379 -16.479 1.00 54.11 C ATOM 594 C VAL A 39 6.393 15.183 -17.459 1.00 71.25 C ATOM 595 O VAL A 39 5.639 16.071 -17.060 1.00 12.42 O ATOM 596 CB VAL A 39 6.483 13.091 -16.102 1.00 1.34 C ATOM 597 CG1 VAL A 39 7.216 12.344 -14.999 1.00 30.14 C ATOM 598 CG2 VAL A 39 5.057 13.415 -15.681 1.00 43.44 C ATOM 0 H VAL A 39 6.817 15.777 -14.975 1.00 61.12 H new ATOM 0 HA VAL A 39 8.183 14.112 -16.953 1.00 54.11 H new ATOM 0 HB VAL A 39 6.442 12.445 -16.979 1.00 1.34 H new ATOM 0 HG11 VAL A 39 6.667 11.437 -14.746 1.00 30.14 H new ATOM 0 HG12 VAL A 39 8.216 12.079 -15.342 1.00 30.14 H new ATOM 0 HG13 VAL A 39 7.292 12.980 -14.117 1.00 30.14 H new ATOM 0 HG21 VAL A 39 4.537 12.494 -15.418 1.00 43.44 H new ATOM 0 HG22 VAL A 39 5.075 14.081 -14.818 1.00 43.44 H new ATOM 0 HG23 VAL A 39 4.536 13.903 -16.505 1.00 43.44 H new ATOM 608 N GLU A 40 6.524 14.868 -18.744 1.00 3.03 N ATOM 609 CA GLU A 40 5.771 15.563 -19.781 1.00 55.20 C ATOM 610 C GLU A 40 4.416 14.897 -20.008 1.00 41.44 C ATOM 611 O GLU A 40 4.320 13.673 -20.089 1.00 24.54 O ATOM 612 CB GLU A 40 6.565 15.588 -21.089 1.00 44.43 C ATOM 613 CG GLU A 40 5.893 16.387 -22.194 1.00 31.23 C ATOM 614 CD GLU A 40 5.292 15.504 -23.269 1.00 74.34 C ATOM 615 OE1 GLU A 40 4.137 15.063 -23.099 1.00 43.10 O ATOM 616 OE2 GLU A 40 5.978 15.254 -24.282 1.00 74.15 O ATOM 0 H GLU A 40 7.144 14.136 -19.091 1.00 3.03 H new ATOM 0 HA GLU A 40 5.602 16.587 -19.447 1.00 55.20 H new ATOM 0 HB2 GLU A 40 7.552 16.008 -20.897 1.00 44.43 H new ATOM 0 HB3 GLU A 40 6.716 14.565 -21.432 1.00 44.43 H new ATOM 0 HG2 GLU A 40 5.110 17.011 -21.762 1.00 31.23 H new ATOM 0 HG3 GLU A 40 6.622 17.059 -22.647 1.00 31.23 H new ATOM 623 N TYR A 41 3.373 15.713 -20.112 1.00 24.23 N ATOM 624 CA TYR A 41 2.024 15.206 -20.327 1.00 10.23 C ATOM 625 C TYR A 41 1.232 16.132 -21.244 1.00 64.23 C ATOM 626 O TYR A 41 1.025 17.304 -20.931 1.00 1.13 O ATOM 627 CB TYR A 41 1.296 15.049 -18.990 1.00 42.12 C ATOM 628 CG TYR A 41 -0.083 14.442 -19.119 1.00 52.31 C ATOM 629 CD1 TYR A 41 -0.253 13.064 -19.184 1.00 12.54 C ATOM 630 CD2 TYR A 41 -1.215 15.245 -19.176 1.00 73.23 C ATOM 631 CE1 TYR A 41 -1.511 12.504 -19.303 1.00 24.51 C ATOM 632 CE2 TYR A 41 -2.476 14.694 -19.293 1.00 13.22 C ATOM 633 CZ TYR A 41 -2.619 13.323 -19.356 1.00 42.41 C ATOM 634 OH TYR A 41 -3.874 12.771 -19.473 1.00 53.33 O ATOM 0 H TYR A 41 3.437 16.729 -20.051 1.00 24.23 H new ATOM 0 HA TYR A 41 2.103 14.231 -20.807 1.00 10.23 H new ATOM 0 HB2 TYR A 41 1.898 14.425 -18.329 1.00 42.12 H new ATOM 0 HB3 TYR A 41 1.211 16.027 -18.515 1.00 42.12 H new ATOM 0 HD1 TYR A 41 0.613 12.420 -19.141 1.00 12.54 H new ATOM 0 HD2 TYR A 41 -1.107 16.319 -19.128 1.00 73.23 H new ATOM 0 HE1 TYR A 41 -1.625 11.431 -19.354 1.00 24.51 H new ATOM 0 HE2 TYR A 41 -3.346 15.333 -19.335 1.00 13.22 H new ATOM 0 HH TYR A 41 -4.545 13.485 -19.496 1.00 53.33 H new ATOM 644 N ASN A 42 0.792 15.598 -22.378 1.00 12.43 N ATOM 645 CA ASN A 42 0.023 16.375 -23.342 1.00 45.20 C ATOM 646 C ASN A 42 0.768 17.649 -23.732 1.00 14.32 C ATOM 647 O ASN A 42 0.160 18.699 -23.936 1.00 22.43 O ATOM 648 CB ASN A 42 -1.349 16.731 -22.764 1.00 20.21 C ATOM 649 CG ASN A 42 -2.463 16.571 -23.780 1.00 12.32 C ATOM 650 OD1 ASN A 42 -2.415 17.146 -24.867 1.00 11.13 O ATOM 651 ND2 ASN A 42 -3.475 15.785 -23.428 1.00 41.10 N ATOM 0 H ASN A 42 0.955 14.629 -22.652 1.00 12.43 H new ATOM 0 HA ASN A 42 -0.113 15.766 -24.236 1.00 45.20 H new ATOM 0 HB2 ASN A 42 -1.553 16.096 -21.902 1.00 20.21 H new ATOM 0 HB3 ASN A 42 -1.333 17.760 -22.405 1.00 20.21 H new ATOM 0 HD21 ASN A 42 -4.254 15.638 -24.070 1.00 41.10 H new ATOM 0 HD22 ASN A 42 -3.473 15.328 -22.516 1.00 41.10 H new ATOM 658 N GLY A 43 2.089 17.546 -23.836 1.00 60.50 N ATOM 659 CA GLY A 43 2.896 18.696 -24.202 1.00 31.40 C ATOM 660 C GLY A 43 3.074 19.668 -23.054 1.00 25.54 C ATOM 661 O GLY A 43 3.382 20.841 -23.264 1.00 53.05 O ATOM 0 H GLY A 43 2.615 16.687 -23.674 1.00 60.50 H new ATOM 0 HA2 GLY A 43 3.875 18.356 -24.541 1.00 31.40 H new ATOM 0 HA3 GLY A 43 2.429 19.211 -25.041 1.00 31.40 H new ATOM 665 N LYS A 44 2.877 19.183 -21.832 1.00 12.44 N ATOM 666 CA LYS A 44 3.017 20.017 -20.645 1.00 0.24 C ATOM 667 C LYS A 44 4.157 19.521 -19.763 1.00 74.52 C ATOM 668 O LYS A 44 4.867 18.579 -20.119 1.00 72.11 O ATOM 669 CB LYS A 44 1.710 20.028 -19.848 1.00 33.43 C ATOM 670 CG LYS A 44 0.514 20.512 -20.647 1.00 44.31 C ATOM 671 CD LYS A 44 -0.436 21.332 -19.789 1.00 54.11 C ATOM 672 CE LYS A 44 -1.864 20.819 -19.892 1.00 12.23 C ATOM 673 NZ LYS A 44 -2.817 21.674 -19.132 1.00 42.34 N ATOM 0 H LYS A 44 2.620 18.215 -21.639 1.00 12.44 H new ATOM 0 HA LYS A 44 3.247 21.032 -20.970 1.00 0.24 H new ATOM 0 HB2 LYS A 44 1.509 19.021 -19.483 1.00 33.43 H new ATOM 0 HB3 LYS A 44 1.834 20.666 -18.973 1.00 33.43 H new ATOM 0 HG2 LYS A 44 0.857 21.114 -21.488 1.00 44.31 H new ATOM 0 HG3 LYS A 44 -0.017 19.656 -21.063 1.00 44.31 H new ATOM 0 HD2 LYS A 44 -0.110 21.298 -18.749 1.00 54.11 H new ATOM 0 HD3 LYS A 44 -0.400 22.376 -20.100 1.00 54.11 H new ATOM 0 HE2 LYS A 44 -2.163 20.785 -20.940 1.00 12.23 H new ATOM 0 HE3 LYS A 44 -1.911 19.798 -19.514 1.00 12.23 H new ATOM 0 HZ1 LYS A 44 -3.790 21.454 -19.425 1.00 42.34 H new ATOM 0 HZ2 LYS A 44 -2.712 21.491 -18.114 1.00 42.34 H new ATOM 0 HZ3 LYS A 44 -2.616 22.676 -19.326 1.00 42.34 H new ATOM 687 N LEU A 45 4.329 20.158 -18.610 1.00 71.45 N ATOM 688 CA LEU A 45 5.384 19.781 -17.676 1.00 72.53 C ATOM 689 C LEU A 45 4.930 19.979 -16.234 1.00 61.43 C ATOM 690 O LEU A 45 4.744 21.108 -15.780 1.00 64.21 O ATOM 691 CB LEU A 45 6.647 20.603 -17.943 1.00 33.01 C ATOM 692 CG LEU A 45 7.644 20.001 -18.934 1.00 15.35 C ATOM 693 CD1 LEU A 45 8.835 20.926 -19.122 1.00 55.40 C ATOM 694 CD2 LEU A 45 8.102 18.628 -18.461 1.00 22.11 C ATOM 0 H LEU A 45 3.751 20.939 -18.299 1.00 71.45 H new ATOM 0 HA LEU A 45 5.607 18.725 -17.825 1.00 72.53 H new ATOM 0 HB2 LEU A 45 6.347 21.584 -18.312 1.00 33.01 H new ATOM 0 HB3 LEU A 45 7.160 20.762 -16.994 1.00 33.01 H new ATOM 0 HG LEU A 45 7.145 19.885 -19.896 1.00 15.35 H new ATOM 0 HD11 LEU A 45 9.533 20.481 -19.831 1.00 55.40 H new ATOM 0 HD12 LEU A 45 8.492 21.887 -19.506 1.00 55.40 H new ATOM 0 HD13 LEU A 45 9.335 21.075 -18.165 1.00 55.40 H new ATOM 0 HD21 LEU A 45 8.811 18.214 -19.178 1.00 22.11 H new ATOM 0 HD22 LEU A 45 8.583 18.720 -17.487 1.00 22.11 H new ATOM 0 HD23 LEU A 45 7.240 17.965 -18.379 1.00 22.11 H new ATOM 706 N TYR A 46 4.756 18.874 -15.517 1.00 61.30 N ATOM 707 CA TYR A 46 4.325 18.925 -14.125 1.00 44.51 C ATOM 708 C TYR A 46 5.401 18.365 -13.200 1.00 42.31 C ATOM 709 O TYR A 46 6.272 17.608 -13.629 1.00 65.50 O ATOM 710 CB TYR A 46 3.022 18.144 -13.944 1.00 54.24 C ATOM 711 CG TYR A 46 1.887 18.653 -14.803 1.00 14.32 C ATOM 712 CD1 TYR A 46 1.688 18.162 -16.087 1.00 51.34 C ATOM 713 CD2 TYR A 46 1.013 19.623 -14.330 1.00 64.22 C ATOM 714 CE1 TYR A 46 0.652 18.625 -16.876 1.00 15.33 C ATOM 715 CE2 TYR A 46 -0.027 20.090 -15.110 1.00 75.34 C ATOM 716 CZ TYR A 46 -0.203 19.588 -16.383 1.00 51.34 C ATOM 717 OH TYR A 46 -1.236 20.052 -17.165 1.00 14.12 O ATOM 0 H TYR A 46 4.907 17.932 -15.877 1.00 61.30 H new ATOM 0 HA TYR A 46 4.154 19.969 -13.862 1.00 44.51 H new ATOM 0 HB2 TYR A 46 3.202 17.095 -14.178 1.00 54.24 H new ATOM 0 HB3 TYR A 46 2.723 18.190 -12.897 1.00 54.24 H new ATOM 0 HD1 TYR A 46 2.354 17.406 -16.475 1.00 51.34 H new ATOM 0 HD2 TYR A 46 1.149 20.019 -13.335 1.00 64.22 H new ATOM 0 HE1 TYR A 46 0.513 18.235 -17.873 1.00 15.33 H new ATOM 0 HE2 TYR A 46 -0.698 20.844 -14.726 1.00 75.34 H new ATOM 0 HH TYR A 46 -1.878 20.537 -16.605 1.00 14.12 H new ATOM 727 N LYS A 47 5.331 18.741 -11.927 1.00 72.45 N ATOM 728 CA LYS A 47 6.296 18.276 -10.939 1.00 70.53 C ATOM 729 C LYS A 47 5.592 17.811 -9.668 1.00 74.13 C ATOM 730 O LYS A 47 4.885 18.582 -9.020 1.00 52.04 O ATOM 731 CB LYS A 47 7.292 19.390 -10.604 1.00 21.01 C ATOM 732 CG LYS A 47 8.180 19.075 -9.413 1.00 71.23 C ATOM 733 CD LYS A 47 9.538 19.745 -9.537 1.00 10.02 C ATOM 734 CE LYS A 47 9.660 20.935 -8.596 1.00 53.45 C ATOM 735 NZ LYS A 47 10.359 20.573 -7.334 1.00 22.54 N ATOM 0 H LYS A 47 4.616 19.366 -11.556 1.00 72.45 H new ATOM 0 HA LYS A 47 6.836 17.430 -11.365 1.00 70.53 H new ATOM 0 HB2 LYS A 47 7.920 19.578 -11.475 1.00 21.01 H new ATOM 0 HB3 LYS A 47 6.742 20.309 -10.403 1.00 21.01 H new ATOM 0 HG2 LYS A 47 7.692 19.407 -8.496 1.00 71.23 H new ATOM 0 HG3 LYS A 47 8.312 17.996 -9.332 1.00 71.23 H new ATOM 0 HD2 LYS A 47 10.323 19.022 -9.315 1.00 10.02 H new ATOM 0 HD3 LYS A 47 9.690 20.075 -10.565 1.00 10.02 H new ATOM 0 HE2 LYS A 47 10.203 21.738 -9.094 1.00 53.45 H new ATOM 0 HE3 LYS A 47 8.666 21.318 -8.364 1.00 53.45 H new ATOM 0 HZ1 LYS A 47 10.513 21.429 -6.764 1.00 22.54 H new ATOM 0 HZ2 LYS A 47 9.778 19.899 -6.796 1.00 22.54 H new ATOM 0 HZ3 LYS A 47 11.276 20.137 -7.558 1.00 22.54 H new ATOM 749 N ALA A 48 5.793 16.545 -9.316 1.00 41.41 N ATOM 750 CA ALA A 48 5.179 15.978 -8.122 1.00 22.32 C ATOM 751 C ALA A 48 5.630 16.721 -6.868 1.00 12.12 C ATOM 752 O ALA A 48 6.809 16.703 -6.514 1.00 25.54 O ATOM 753 CB ALA A 48 5.512 14.498 -8.008 1.00 72.15 C ATOM 0 H ALA A 48 6.376 15.893 -9.841 1.00 41.41 H new ATOM 0 HA ALA A 48 4.098 16.090 -8.212 1.00 22.32 H new ATOM 0 HB1 ALA A 48 5.047 14.088 -7.112 1.00 72.15 H new ATOM 0 HB2 ALA A 48 5.135 13.972 -8.885 1.00 72.15 H new ATOM 0 HB3 ALA A 48 6.593 14.372 -7.946 1.00 72.15 H new ATOM 759 N LYS A 49 4.685 17.374 -6.201 1.00 51.34 N ATOM 760 CA LYS A 49 4.984 18.124 -4.987 1.00 14.22 C ATOM 761 C LYS A 49 5.593 17.216 -3.923 1.00 14.01 C ATOM 762 O LYS A 49 6.617 17.544 -3.326 1.00 74.32 O ATOM 763 CB LYS A 49 3.714 18.782 -4.444 1.00 24.31 C ATOM 764 CG LYS A 49 2.894 19.493 -5.507 1.00 54.22 C ATOM 765 CD LYS A 49 1.984 20.546 -4.899 1.00 71.34 C ATOM 766 CE LYS A 49 1.998 21.831 -5.713 1.00 60.01 C ATOM 767 NZ LYS A 49 1.433 22.978 -4.949 1.00 41.55 N ATOM 0 H LYS A 49 3.704 17.399 -6.481 1.00 51.34 H new ATOM 0 HA LYS A 49 5.709 18.899 -5.237 1.00 14.22 H new ATOM 0 HB2 LYS A 49 3.095 18.021 -3.969 1.00 24.31 H new ATOM 0 HB3 LYS A 49 3.989 19.498 -3.670 1.00 24.31 H new ATOM 0 HG2 LYS A 49 3.562 19.962 -6.230 1.00 54.22 H new ATOM 0 HG3 LYS A 49 2.295 18.764 -6.053 1.00 54.22 H new ATOM 0 HD2 LYS A 49 0.966 20.160 -4.843 1.00 71.34 H new ATOM 0 HD3 LYS A 49 2.301 20.757 -3.878 1.00 71.34 H new ATOM 0 HE2 LYS A 49 3.021 22.061 -6.010 1.00 60.01 H new ATOM 0 HE3 LYS A 49 1.425 21.687 -6.629 1.00 60.01 H new ATOM 0 HZ1 LYS A 49 1.460 23.835 -5.538 1.00 41.55 H new ATOM 0 HZ2 LYS A 49 0.448 22.769 -4.687 1.00 41.55 H new ATOM 0 HZ3 LYS A 49 1.995 23.132 -4.088 1.00 41.55 H new ATOM 781 N TYR A 50 4.956 16.072 -3.694 1.00 64.31 N ATOM 782 CA TYR A 50 5.435 15.117 -2.701 1.00 44.13 C ATOM 783 C TYR A 50 5.254 13.685 -3.193 1.00 32.32 C ATOM 784 O TYR A 50 4.658 13.448 -4.243 1.00 72.34 O ATOM 785 CB TYR A 50 4.696 15.312 -1.377 1.00 3.24 C ATOM 786 CG TYR A 50 3.286 14.765 -1.384 1.00 53.55 C ATOM 787 CD1 TYR A 50 2.337 15.247 -2.278 1.00 43.24 C ATOM 788 CD2 TYR A 50 2.903 13.765 -0.500 1.00 35.20 C ATOM 789 CE1 TYR A 50 1.048 14.751 -2.288 1.00 1.04 C ATOM 790 CE2 TYR A 50 1.616 13.261 -0.504 1.00 60.51 C ATOM 791 CZ TYR A 50 0.692 13.758 -1.400 1.00 61.20 C ATOM 792 OH TYR A 50 -0.590 13.260 -1.407 1.00 12.34 O ATOM 0 H TYR A 50 4.108 15.784 -4.182 1.00 64.31 H new ATOM 0 HA TYR A 50 6.499 15.296 -2.544 1.00 44.13 H new ATOM 0 HB2 TYR A 50 5.261 14.827 -0.581 1.00 3.24 H new ATOM 0 HB3 TYR A 50 4.663 16.376 -1.142 1.00 3.24 H new ATOM 0 HD1 TYR A 50 2.612 16.023 -2.977 1.00 43.24 H new ATOM 0 HD2 TYR A 50 3.624 13.374 0.203 1.00 35.20 H new ATOM 0 HE1 TYR A 50 0.323 15.139 -2.988 1.00 1.04 H new ATOM 0 HE2 TYR A 50 1.335 12.483 0.190 1.00 60.51 H new ATOM 0 HH TYR A 50 -0.675 12.566 -0.721 1.00 12.34 H new ATOM 802 N TRP A 51 5.771 12.733 -2.425 1.00 23.32 N ATOM 803 CA TRP A 51 5.667 11.322 -2.780 1.00 50.13 C ATOM 804 C TRP A 51 4.226 10.949 -3.107 1.00 12.21 C ATOM 805 O TRP A 51 3.358 10.954 -2.234 1.00 25.20 O ATOM 806 CB TRP A 51 6.187 10.448 -1.638 1.00 11.22 C ATOM 807 CG TRP A 51 6.929 9.235 -2.110 1.00 34.33 C ATOM 808 CD1 TRP A 51 8.184 9.198 -2.645 1.00 33.51 C ATOM 809 CD2 TRP A 51 6.460 7.881 -2.090 1.00 42.32 C ATOM 810 NE1 TRP A 51 8.525 7.905 -2.959 1.00 50.11 N ATOM 811 CE2 TRP A 51 7.484 7.078 -2.628 1.00 55.04 C ATOM 812 CE3 TRP A 51 5.276 7.271 -1.670 1.00 22.24 C ATOM 813 CZ2 TRP A 51 7.357 5.697 -2.757 1.00 25.54 C ATOM 814 CZ3 TRP A 51 5.151 5.901 -1.797 1.00 15.42 C ATOM 815 CH2 TRP A 51 6.187 5.125 -2.336 1.00 63.24 C ATOM 0 H TRP A 51 6.267 12.912 -1.552 1.00 23.32 H new ATOM 0 HA TRP A 51 6.277 11.149 -3.666 1.00 50.13 H new ATOM 0 HB2 TRP A 51 6.844 11.044 -1.004 1.00 11.22 H new ATOM 0 HB3 TRP A 51 5.347 10.133 -1.019 1.00 11.22 H new ATOM 0 HD1 TRP A 51 8.817 10.060 -2.799 1.00 33.51 H new ATOM 0 HE1 TRP A 51 9.410 7.609 -3.372 1.00 50.11 H new ATOM 0 HE3 TRP A 51 4.472 7.860 -1.253 1.00 22.24 H new ATOM 0 HZ2 TRP A 51 8.153 5.099 -3.174 1.00 25.54 H new ATOM 0 HZ3 TRP A 51 4.239 5.419 -1.476 1.00 15.42 H new ATOM 0 HH2 TRP A 51 6.059 4.056 -2.421 1.00 63.24 H new ATOM 826 N THR A 52 3.975 10.624 -4.372 1.00 63.35 N ATOM 827 CA THR A 52 2.639 10.249 -4.815 1.00 4.42 C ATOM 828 C THR A 52 2.690 9.490 -6.136 1.00 62.11 C ATOM 829 O THR A 52 3.611 9.670 -6.932 1.00 41.12 O ATOM 830 CB THR A 52 1.734 11.485 -4.981 1.00 72.33 C ATOM 831 OG1 THR A 52 1.836 12.326 -3.826 1.00 31.25 O ATOM 832 CG2 THR A 52 0.285 11.071 -5.187 1.00 4.50 C ATOM 0 H THR A 52 4.681 10.613 -5.108 1.00 63.35 H new ATOM 0 HA THR A 52 2.221 9.602 -4.044 1.00 4.42 H new ATOM 0 HB THR A 52 2.066 12.036 -5.861 1.00 72.33 H new ATOM 0 HG1 THR A 52 1.136 13.011 -3.857 1.00 31.25 H new ATOM 0 HG21 THR A 52 -0.335 11.960 -5.302 1.00 4.50 H new ATOM 0 HG22 THR A 52 0.206 10.456 -6.083 1.00 4.50 H new ATOM 0 HG23 THR A 52 -0.056 10.500 -4.324 1.00 4.50 H new ATOM 840 N THR A 53 1.693 8.640 -6.364 1.00 31.53 N ATOM 841 CA THR A 53 1.626 7.853 -7.589 1.00 3.35 C ATOM 842 C THR A 53 0.260 7.988 -8.253 1.00 53.44 C ATOM 843 O THR A 53 -0.735 7.454 -7.764 1.00 50.02 O ATOM 844 CB THR A 53 1.905 6.364 -7.315 1.00 34.14 C ATOM 845 OG1 THR A 53 0.886 5.821 -6.469 1.00 34.25 O ATOM 846 CG2 THR A 53 3.266 6.180 -6.660 1.00 62.12 C ATOM 0 H THR A 53 0.921 8.479 -5.716 1.00 31.53 H new ATOM 0 HA THR A 53 2.394 8.242 -8.258 1.00 3.35 H new ATOM 0 HB THR A 53 1.903 5.836 -8.269 1.00 34.14 H new ATOM 0 HG1 THR A 53 0.026 6.241 -6.681 1.00 34.25 H new ATOM 0 HG21 THR A 53 3.441 5.120 -6.476 1.00 62.12 H new ATOM 0 HG22 THR A 53 4.043 6.567 -7.320 1.00 62.12 H new ATOM 0 HG23 THR A 53 3.291 6.721 -5.714 1.00 62.12 H new ATOM 854 N SER A 54 0.220 8.704 -9.373 1.00 23.04 N ATOM 855 CA SER A 54 -1.025 8.911 -10.104 1.00 64.32 C ATOM 856 C SER A 54 -0.802 9.821 -11.308 1.00 52.42 C ATOM 857 O SER A 54 0.077 10.683 -11.314 1.00 73.52 O ATOM 858 CB SER A 54 -2.086 9.516 -9.183 1.00 44.24 C ATOM 859 OG SER A 54 -2.969 8.520 -8.699 1.00 33.25 O ATOM 0 H SER A 54 1.035 9.150 -9.794 1.00 23.04 H new ATOM 0 HA SER A 54 -1.374 7.942 -10.462 1.00 64.32 H new ATOM 0 HB2 SER A 54 -1.602 10.016 -8.344 1.00 44.24 H new ATOM 0 HB3 SER A 54 -2.651 10.276 -9.723 1.00 44.24 H new ATOM 0 HG SER A 54 -2.460 7.842 -8.207 1.00 33.25 H new ATOM 865 N PRO A 55 -1.617 9.625 -12.355 1.00 42.30 N ATOM 866 CA PRO A 55 -1.530 10.418 -13.585 1.00 13.31 C ATOM 867 C PRO A 55 -1.981 11.859 -13.379 1.00 50.33 C ATOM 868 O PRO A 55 -2.796 12.162 -12.507 1.00 73.42 O ATOM 869 CB PRO A 55 -2.480 9.692 -14.542 1.00 63.13 C ATOM 870 CG PRO A 55 -3.454 8.996 -13.654 1.00 24.11 C ATOM 871 CD PRO A 55 -2.688 8.616 -12.417 1.00 34.02 C ATOM 0 HA PRO A 55 -0.506 10.491 -13.952 1.00 13.31 H new ATOM 0 HB2 PRO A 55 -2.983 10.393 -15.208 1.00 63.13 H new ATOM 0 HB3 PRO A 55 -1.942 8.983 -15.172 1.00 63.13 H new ATOM 0 HG2 PRO A 55 -4.293 9.647 -13.409 1.00 24.11 H new ATOM 0 HG3 PRO A 55 -3.867 8.114 -14.143 1.00 24.11 H new ATOM 0 HD2 PRO A 55 -3.319 8.645 -11.529 1.00 34.02 H new ATOM 0 HD3 PRO A 55 -2.285 7.606 -12.489 1.00 34.02 H new ATOM 879 N PRO A 56 -1.440 12.772 -14.200 1.00 21.10 N ATOM 880 CA PRO A 56 -1.773 14.198 -14.128 1.00 72.52 C ATOM 881 C PRO A 56 -3.197 14.485 -14.588 1.00 3.20 C ATOM 882 O PRO A 56 -3.639 13.983 -15.622 1.00 20.30 O ATOM 883 CB PRO A 56 -0.762 14.847 -15.077 1.00 12.32 C ATOM 884 CG PRO A 56 -0.401 13.768 -16.039 1.00 75.14 C ATOM 885 CD PRO A 56 -0.462 12.482 -15.262 1.00 53.10 C ATOM 0 HA PRO A 56 -1.724 14.577 -13.107 1.00 72.52 H new ATOM 0 HB2 PRO A 56 -1.195 15.706 -15.589 1.00 12.32 H new ATOM 0 HB3 PRO A 56 0.114 15.206 -14.537 1.00 12.32 H new ATOM 0 HG2 PRO A 56 -1.093 13.748 -16.881 1.00 75.14 H new ATOM 0 HG3 PRO A 56 0.596 13.929 -16.450 1.00 75.14 H new ATOM 0 HD2 PRO A 56 -0.783 11.649 -15.888 1.00 53.10 H new ATOM 0 HD3 PRO A 56 0.511 12.215 -14.850 1.00 53.10 H new ATOM 893 N SER A 57 -3.913 15.295 -13.815 1.00 33.34 N ATOM 894 CA SER A 57 -5.290 15.646 -14.142 1.00 61.42 C ATOM 895 C SER A 57 -5.893 16.542 -13.063 1.00 15.33 C ATOM 896 O SER A 57 -6.026 17.751 -13.248 1.00 44.51 O ATOM 897 CB SER A 57 -6.136 14.382 -14.303 1.00 31.52 C ATOM 898 OG SER A 57 -7.508 14.654 -14.078 1.00 40.22 O ATOM 0 H SER A 57 -3.562 15.721 -12.957 1.00 33.34 H new ATOM 0 HA SER A 57 -5.286 16.194 -15.084 1.00 61.42 H new ATOM 0 HB2 SER A 57 -6.002 13.977 -15.306 1.00 31.52 H new ATOM 0 HB3 SER A 57 -5.794 13.620 -13.603 1.00 31.52 H new ATOM 0 HG SER A 57 -8.027 13.830 -14.189 1.00 40.22 H new ATOM 904 N ASP A 58 -6.256 15.937 -11.937 1.00 4.52 N ATOM 905 CA ASP A 58 -6.845 16.678 -10.828 1.00 45.10 C ATOM 906 C ASP A 58 -6.226 16.252 -9.500 1.00 43.03 C ATOM 907 O ASP A 58 -6.518 15.173 -8.985 1.00 52.44 O ATOM 908 CB ASP A 58 -8.359 16.465 -10.790 1.00 53.10 C ATOM 909 CG ASP A 58 -8.972 16.899 -9.473 1.00 13.35 C ATOM 910 OD1 ASP A 58 -8.802 18.078 -9.099 1.00 50.31 O ATOM 911 OD2 ASP A 58 -9.623 16.059 -8.818 1.00 22.23 O ATOM 0 H ASP A 58 -6.153 14.936 -11.768 1.00 4.52 H new ATOM 0 HA ASP A 58 -6.639 17.737 -10.982 1.00 45.10 H new ATOM 0 HB2 ASP A 58 -8.822 17.023 -11.604 1.00 53.10 H new ATOM 0 HB3 ASP A 58 -8.579 15.411 -10.960 1.00 53.10 H new ATOM 916 N ASP A 59 -5.369 17.107 -8.952 1.00 2.32 N ATOM 917 CA ASP A 59 -4.708 16.819 -7.685 1.00 71.31 C ATOM 918 C ASP A 59 -5.093 17.848 -6.626 1.00 60.24 C ATOM 919 O ASP A 59 -4.375 18.818 -6.378 1.00 34.21 O ATOM 920 CB ASP A 59 -3.190 16.802 -7.869 1.00 71.33 C ATOM 921 CG ASP A 59 -2.761 15.975 -9.067 1.00 4.05 C ATOM 922 OD1 ASP A 59 -2.805 14.731 -8.973 1.00 75.31 O ATOM 923 OD2 ASP A 59 -2.384 16.573 -10.095 1.00 73.02 O ATOM 0 H ASP A 59 -5.116 18.005 -9.365 1.00 2.32 H new ATOM 0 HA ASP A 59 -5.036 15.836 -7.348 1.00 71.31 H new ATOM 0 HB2 ASP A 59 -2.830 17.824 -7.989 1.00 71.33 H new ATOM 0 HB3 ASP A 59 -2.722 16.403 -6.969 1.00 71.33 H new ATOM 928 N PRO A 60 -6.252 17.634 -5.986 1.00 61.34 N ATOM 929 CA PRO A 60 -6.758 18.533 -4.944 1.00 15.31 C ATOM 930 C PRO A 60 -5.928 18.465 -3.667 1.00 64.43 C ATOM 931 O PRO A 60 -6.110 19.270 -2.753 1.00 11.31 O ATOM 932 CB PRO A 60 -8.176 18.016 -4.688 1.00 22.31 C ATOM 933 CG PRO A 60 -8.134 16.581 -5.090 1.00 65.41 C ATOM 934 CD PRO A 60 -7.157 16.499 -6.230 1.00 51.22 C ATOM 0 HA PRO A 60 -6.719 19.578 -5.253 1.00 15.31 H new ATOM 0 HB2 PRO A 60 -8.454 18.126 -3.640 1.00 22.31 H new ATOM 0 HB3 PRO A 60 -8.911 18.570 -5.272 1.00 22.31 H new ATOM 0 HG2 PRO A 60 -7.817 15.952 -4.258 1.00 65.41 H new ATOM 0 HG3 PRO A 60 -9.120 16.232 -5.396 1.00 65.41 H new ATOM 0 HD2 PRO A 60 -6.620 15.550 -6.232 1.00 51.22 H new ATOM 0 HD3 PRO A 60 -7.657 16.584 -7.195 1.00 51.22 H new ATOM 942 N TYR A 61 -5.016 17.501 -3.610 1.00 54.13 N ATOM 943 CA TYR A 61 -4.158 17.327 -2.444 1.00 24.10 C ATOM 944 C TYR A 61 -2.751 17.849 -2.719 1.00 14.42 C ATOM 945 O TYR A 61 -1.814 17.564 -1.974 1.00 32.22 O ATOM 946 CB TYR A 61 -4.099 15.852 -2.042 1.00 42.45 C ATOM 947 CG TYR A 61 -4.269 14.902 -3.206 1.00 62.43 C ATOM 948 CD1 TYR A 61 -5.532 14.526 -3.644 1.00 44.24 C ATOM 949 CD2 TYR A 61 -3.165 14.380 -3.868 1.00 75.45 C ATOM 950 CE1 TYR A 61 -5.692 13.657 -4.706 1.00 51.10 C ATOM 951 CE2 TYR A 61 -3.314 13.512 -4.932 1.00 12.10 C ATOM 952 CZ TYR A 61 -4.580 13.153 -5.347 1.00 62.41 C ATOM 953 OH TYR A 61 -4.734 12.288 -6.406 1.00 63.34 O ATOM 0 H TYR A 61 -4.852 16.828 -4.358 1.00 54.13 H new ATOM 0 HA TYR A 61 -4.584 17.903 -1.623 1.00 24.10 H new ATOM 0 HB2 TYR A 61 -3.143 15.654 -1.558 1.00 42.45 H new ATOM 0 HB3 TYR A 61 -4.877 15.653 -1.305 1.00 42.45 H new ATOM 0 HD1 TYR A 61 -6.405 14.920 -3.145 1.00 44.24 H new ATOM 0 HD2 TYR A 61 -2.173 14.658 -3.545 1.00 75.45 H new ATOM 0 HE1 TYR A 61 -6.682 13.374 -5.032 1.00 51.10 H new ATOM 0 HE2 TYR A 61 -2.445 13.117 -5.436 1.00 12.10 H new ATOM 0 HH TYR A 61 -3.853 12.027 -6.746 1.00 63.34 H new ATOM 963 N GLY A 62 -2.611 18.615 -3.797 1.00 14.43 N ATOM 964 CA GLY A 62 -1.316 19.164 -4.153 1.00 75.33 C ATOM 965 C GLY A 62 -0.282 18.087 -4.419 1.00 40.10 C ATOM 966 O GLY A 62 0.814 18.118 -3.860 1.00 51.05 O ATOM 0 H GLY A 62 -3.371 18.865 -4.430 1.00 14.43 H new ATOM 0 HA2 GLY A 62 -1.421 19.789 -5.040 1.00 75.33 H new ATOM 0 HA3 GLY A 62 -0.965 19.809 -3.348 1.00 75.33 H new ATOM 970 N SER A 63 -0.632 17.130 -5.273 1.00 42.12 N ATOM 971 CA SER A 63 0.271 16.036 -5.607 1.00 23.43 C ATOM 972 C SER A 63 1.144 16.398 -6.805 1.00 23.20 C ATOM 973 O SER A 63 2.173 15.769 -7.049 1.00 31.21 O ATOM 974 CB SER A 63 -0.523 14.764 -5.907 1.00 43.42 C ATOM 975 OG SER A 63 0.016 14.076 -7.023 1.00 62.11 O ATOM 0 H SER A 63 -1.535 17.091 -5.746 1.00 42.12 H new ATOM 0 HA SER A 63 0.918 15.858 -4.748 1.00 23.43 H new ATOM 0 HB2 SER A 63 -0.513 14.111 -5.034 1.00 43.42 H new ATOM 0 HB3 SER A 63 -1.565 15.019 -6.102 1.00 43.42 H new ATOM 0 HG SER A 63 -0.164 14.586 -7.840 1.00 62.11 H new ATOM 981 N TRP A 64 0.726 17.417 -7.547 1.00 4.25 N ATOM 982 CA TRP A 64 1.469 17.864 -8.719 1.00 44.22 C ATOM 983 C TRP A 64 1.543 19.386 -8.768 1.00 44.13 C ATOM 984 O TRP A 64 0.747 20.076 -8.133 1.00 43.33 O ATOM 985 CB TRP A 64 0.816 17.331 -9.995 1.00 41.14 C ATOM 986 CG TRP A 64 1.160 15.902 -10.286 1.00 41.30 C ATOM 987 CD1 TRP A 64 0.376 14.808 -10.058 1.00 21.33 C ATOM 988 CD2 TRP A 64 2.378 15.413 -10.859 1.00 25.13 C ATOM 989 NE1 TRP A 64 1.033 13.668 -10.453 1.00 11.40 N ATOM 990 CE2 TRP A 64 2.262 14.012 -10.948 1.00 53.24 C ATOM 991 CE3 TRP A 64 3.553 16.022 -11.305 1.00 72.13 C ATOM 992 CZ2 TRP A 64 3.279 13.214 -11.465 1.00 11.31 C ATOM 993 CZ3 TRP A 64 4.561 15.228 -11.819 1.00 21.34 C ATOM 994 CH2 TRP A 64 4.419 13.836 -11.896 1.00 11.30 C ATOM 0 H TRP A 64 -0.123 17.949 -7.358 1.00 4.25 H new ATOM 0 HA TRP A 64 2.484 17.472 -8.647 1.00 44.22 H new ATOM 0 HB2 TRP A 64 -0.266 17.426 -9.908 1.00 41.14 H new ATOM 0 HB3 TRP A 64 1.123 17.950 -10.838 1.00 41.14 H new ATOM 0 HD1 TRP A 64 -0.615 14.835 -9.630 1.00 21.33 H new ATOM 0 HE1 TRP A 64 0.665 12.719 -10.388 1.00 11.40 H new ATOM 0 HE3 TRP A 64 3.672 17.094 -11.249 1.00 72.13 H new ATOM 0 HZ2 TRP A 64 3.172 12.141 -11.524 1.00 11.31 H new ATOM 0 HZ3 TRP A 64 5.474 15.688 -12.167 1.00 21.34 H new ATOM 0 HH2 TRP A 64 5.225 13.243 -12.303 1.00 11.30 H new ATOM 1005 N GLU A 65 2.505 19.903 -9.527 1.00 44.34 N ATOM 1006 CA GLU A 65 2.682 21.345 -9.658 1.00 5.42 C ATOM 1007 C GLU A 65 3.148 21.711 -11.064 1.00 52.23 C ATOM 1008 O GLU A 65 4.233 21.316 -11.492 1.00 43.04 O ATOM 1009 CB GLU A 65 3.691 21.853 -8.626 1.00 31.23 C ATOM 1010 CG GLU A 65 3.504 23.316 -8.261 1.00 71.22 C ATOM 1011 CD GLU A 65 4.552 23.812 -7.283 1.00 35.13 C ATOM 1012 OE1 GLU A 65 5.365 22.986 -6.815 1.00 44.11 O ATOM 1013 OE2 GLU A 65 4.558 25.024 -6.985 1.00 74.20 O ATOM 0 H GLU A 65 3.173 19.346 -10.060 1.00 44.34 H new ATOM 0 HA GLU A 65 1.718 21.821 -9.478 1.00 5.42 H new ATOM 0 HB2 GLU A 65 3.610 21.249 -7.723 1.00 31.23 H new ATOM 0 HB3 GLU A 65 4.699 21.710 -9.015 1.00 31.23 H new ATOM 0 HG2 GLU A 65 3.543 23.921 -9.167 1.00 71.22 H new ATOM 0 HG3 GLU A 65 2.513 23.455 -7.828 1.00 71.22 H new ATOM 1020 N TYR A 66 2.320 22.466 -11.777 1.00 53.11 N ATOM 1021 CA TYR A 66 2.645 22.883 -13.136 1.00 53.43 C ATOM 1022 C TYR A 66 3.756 23.928 -13.134 1.00 52.33 C ATOM 1023 O TYR A 66 3.562 25.056 -12.677 1.00 34.41 O ATOM 1024 CB TYR A 66 1.402 23.444 -13.830 1.00 54.45 C ATOM 1025 CG TYR A 66 1.711 24.210 -15.097 1.00 64.23 C ATOM 1026 CD1 TYR A 66 1.988 25.571 -15.059 1.00 43.33 C ATOM 1027 CD2 TYR A 66 1.726 23.573 -16.331 1.00 73.14 C ATOM 1028 CE1 TYR A 66 2.269 26.276 -16.213 1.00 13.34 C ATOM 1029 CE2 TYR A 66 2.008 24.269 -17.491 1.00 1.43 C ATOM 1030 CZ TYR A 66 2.278 25.620 -17.426 1.00 54.41 C ATOM 1031 OH TYR A 66 2.559 26.318 -18.579 1.00 73.20 O ATOM 0 H TYR A 66 1.419 22.802 -11.437 1.00 53.11 H new ATOM 0 HA TYR A 66 2.995 22.008 -13.684 1.00 53.43 H new ATOM 0 HB2 TYR A 66 0.727 22.622 -14.068 1.00 54.45 H new ATOM 0 HB3 TYR A 66 0.874 24.100 -13.138 1.00 54.45 H new ATOM 0 HD1 TYR A 66 1.984 26.087 -14.110 1.00 43.33 H new ATOM 0 HD2 TYR A 66 1.514 22.515 -16.385 1.00 73.14 H new ATOM 0 HE1 TYR A 66 2.480 27.334 -16.166 1.00 13.34 H new ATOM 0 HE2 TYR A 66 2.017 23.758 -18.443 1.00 1.43 H new ATOM 0 HH TYR A 66 2.526 25.709 -19.346 1.00 73.20 H new ATOM 1041 N LEU A 67 4.919 23.546 -13.650 1.00 2.32 N ATOM 1042 CA LEU A 67 6.063 24.450 -13.709 1.00 72.10 C ATOM 1043 C LEU A 67 6.224 25.033 -15.110 1.00 34.23 C ATOM 1044 O LEU A 67 7.014 25.951 -15.323 1.00 43.25 O ATOM 1045 CB LEU A 67 7.340 23.715 -13.301 1.00 34.32 C ATOM 1046 CG LEU A 67 7.209 22.739 -12.130 1.00 53.31 C ATOM 1047 CD1 LEU A 67 8.539 22.060 -11.848 1.00 72.23 C ATOM 1048 CD2 LEU A 67 6.703 23.461 -10.889 1.00 14.50 C ATOM 0 H LEU A 67 5.095 22.617 -14.033 1.00 2.32 H new ATOM 0 HA LEU A 67 5.884 25.269 -13.012 1.00 72.10 H new ATOM 0 HB2 LEU A 67 7.711 23.165 -14.166 1.00 34.32 H new ATOM 0 HB3 LEU A 67 8.097 24.457 -13.046 1.00 34.32 H new ATOM 0 HG LEU A 67 6.484 21.972 -12.402 1.00 53.31 H new ATOM 0 HD11 LEU A 67 8.425 21.370 -11.012 1.00 72.23 H new ATOM 0 HD12 LEU A 67 8.861 21.509 -12.732 1.00 72.23 H new ATOM 0 HD13 LEU A 67 9.286 22.813 -11.598 1.00 72.23 H new ATOM 0 HD21 LEU A 67 6.616 22.752 -10.066 1.00 14.50 H new ATOM 0 HD22 LEU A 67 7.404 24.250 -10.616 1.00 14.50 H new ATOM 0 HD23 LEU A 67 5.727 23.899 -11.096 1.00 14.50 H new ATOM 1060 N GLY A 68 5.467 24.493 -16.061 1.00 63.10 N ATOM 1061 CA GLY A 68 5.539 24.974 -17.428 1.00 24.52 C ATOM 1062 C GLY A 68 5.046 23.949 -18.429 1.00 54.41 C ATOM 1063 O GLY A 68 4.503 22.912 -18.049 1.00 21.40 O ATOM 0 H GLY A 68 4.806 23.731 -15.909 1.00 63.10 H new ATOM 0 HA2 GLY A 68 4.946 25.884 -17.522 1.00 24.52 H new ATOM 0 HA3 GLY A 68 6.570 25.240 -17.663 1.00 24.52 H new ATOM 1067 N GLU A 69 5.233 24.240 -19.713 1.00 53.10 N ATOM 1068 CA GLU A 69 4.800 23.336 -20.772 1.00 20.41 C ATOM 1069 C GLU A 69 5.992 22.838 -21.584 1.00 23.50 C ATOM 1070 O GLU A 69 7.026 23.502 -21.659 1.00 63.13 O ATOM 1071 CB GLU A 69 3.798 24.036 -21.693 1.00 4.13 C ATOM 1072 CG GLU A 69 2.390 23.474 -21.599 1.00 12.35 C ATOM 1073 CD GLU A 69 1.375 24.314 -22.349 1.00 42.10 C ATOM 1074 OE1 GLU A 69 0.809 25.245 -21.740 1.00 3.53 O ATOM 1075 OE2 GLU A 69 1.147 24.040 -23.546 1.00 72.41 O ATOM 0 H GLU A 69 5.681 25.094 -20.044 1.00 53.10 H new ATOM 0 HA GLU A 69 4.316 22.478 -20.306 1.00 20.41 H new ATOM 0 HB2 GLU A 69 3.773 25.098 -21.449 1.00 4.13 H new ATOM 0 HB3 GLU A 69 4.145 23.954 -22.723 1.00 4.13 H new ATOM 0 HG2 GLU A 69 2.381 22.459 -21.996 1.00 12.35 H new ATOM 0 HG3 GLU A 69 2.098 23.409 -20.551 1.00 12.35 H new ATOM 1082 N ALA A 70 5.840 21.665 -22.189 1.00 31.32 N ATOM 1083 CA ALA A 70 6.903 21.078 -22.997 1.00 25.44 C ATOM 1084 C ALA A 70 7.336 22.029 -24.107 1.00 73.32 C ATOM 1085 O ALA A 70 8.513 22.373 -24.218 1.00 12.13 O ATOM 1086 CB ALA A 70 6.447 19.751 -23.584 1.00 31.21 C ATOM 0 H ALA A 70 4.991 21.102 -22.135 1.00 31.32 H new ATOM 0 HA ALA A 70 7.762 20.900 -22.351 1.00 25.44 H new ATOM 0 HB1 ALA A 70 7.250 19.324 -24.185 1.00 31.21 H new ATOM 0 HB2 ALA A 70 6.193 19.064 -22.777 1.00 31.21 H new ATOM 0 HB3 ALA A 70 5.571 19.913 -24.212 1.00 31.21 H new