USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=13 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 52 THR OG1 : rot -29:sc= 0.275 USER MOD Set 1.2: A 63 SER OG : rot 1:sc= -1.43! USER MOD Set 2.1: A 44 LYS NZ :NH3+ -105:sc= 0.594 (180deg=0) USER MOD Set 2.2: A 46 TYR OH : rot 150:sc= -0.0652 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.7 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 127:sc= 2.15 USER MOD Single : A 34 ASN : amide:sc= 0.325 K(o=0.32,f=-4.1!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.0391 K(o=-0.039,f=-1.6!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 53 THR OG1 : rot 23:sc= 1.04 USER MOD Single : A 54 SER OG : rot 69:sc= -0.0237 USER MOD Single : A 57 SER OG : rot 62:sc= 0.355 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 6.190 11.728 -19.201 1.00 33.52 N ATOM 409 CA TYR A 27 5.626 10.954 -18.102 1.00 21.40 C ATOM 410 C TYR A 27 5.612 9.465 -18.433 1.00 50.31 C ATOM 411 O TYR A 27 5.165 9.063 -19.508 1.00 30.54 O ATOM 412 CB TYR A 27 4.207 11.432 -17.790 1.00 1.12 C ATOM 413 CG TYR A 27 3.153 10.363 -17.972 1.00 34.10 C ATOM 414 CD1 TYR A 27 2.888 9.443 -16.964 1.00 54.33 C ATOM 415 CD2 TYR A 27 2.425 10.271 -19.152 1.00 34.25 C ATOM 416 CE1 TYR A 27 1.928 8.463 -17.127 1.00 2.14 C ATOM 417 CE2 TYR A 27 1.463 9.294 -19.322 1.00 5.33 C ATOM 418 CZ TYR A 27 1.217 8.393 -18.307 1.00 42.14 C ATOM 419 OH TYR A 27 0.259 7.420 -18.474 1.00 74.31 O ATOM 0 HA TYR A 27 6.255 11.106 -17.225 1.00 21.40 H new ATOM 0 HB2 TYR A 27 4.172 11.793 -16.762 1.00 1.12 H new ATOM 0 HB3 TYR A 27 3.968 12.279 -18.434 1.00 1.12 H new ATOM 0 HD1 TYR A 27 3.442 9.495 -16.038 1.00 54.33 H new ATOM 0 HD2 TYR A 27 2.614 10.975 -19.949 1.00 34.25 H new ATOM 0 HE1 TYR A 27 1.735 7.755 -16.334 1.00 2.14 H new ATOM 0 HE2 TYR A 27 0.906 9.236 -20.246 1.00 5.33 H new ATOM 0 HH TYR A 27 -0.149 7.511 -19.361 1.00 74.31 H new ATOM 429 N GLU A 28 6.104 8.653 -17.503 1.00 64.25 N ATOM 430 CA GLU A 28 6.148 7.209 -17.697 1.00 2.10 C ATOM 431 C GLU A 28 5.257 6.496 -16.685 1.00 3.55 C ATOM 432 O GLU A 28 5.571 6.404 -15.498 1.00 25.20 O ATOM 433 CB GLU A 28 7.586 6.699 -17.574 1.00 24.43 C ATOM 434 CG GLU A 28 8.143 6.131 -18.868 1.00 71.05 C ATOM 435 CD GLU A 28 7.700 4.702 -19.117 1.00 30.44 C ATOM 436 OE1 GLU A 28 6.497 4.415 -18.947 1.00 22.14 O ATOM 437 OE2 GLU A 28 8.558 3.870 -19.480 1.00 43.45 O ATOM 0 H GLU A 28 6.477 8.970 -16.608 1.00 64.25 H new ATOM 0 HA GLU A 28 5.777 6.992 -18.699 1.00 2.10 H new ATOM 0 HB2 GLU A 28 8.225 7.517 -17.241 1.00 24.43 H new ATOM 0 HB3 GLU A 28 7.625 5.930 -16.803 1.00 24.43 H new ATOM 0 HG2 GLU A 28 7.824 6.757 -19.702 1.00 71.05 H new ATOM 0 HG3 GLU A 28 9.232 6.170 -18.838 1.00 71.05 H new ATOM 444 N PRO A 29 4.115 5.980 -17.163 1.00 2.14 N ATOM 445 CA PRO A 29 3.153 5.267 -16.317 1.00 52.51 C ATOM 446 C PRO A 29 3.683 3.915 -15.850 1.00 2.12 C ATOM 447 O PRO A 29 4.141 3.105 -16.654 1.00 24.13 O ATOM 448 CB PRO A 29 1.944 5.077 -17.237 1.00 2.43 C ATOM 449 CG PRO A 29 2.508 5.104 -18.616 1.00 21.53 C ATOM 450 CD PRO A 29 3.675 6.051 -18.567 1.00 45.30 C ATOM 0 HA PRO A 29 2.929 5.817 -15.403 1.00 52.51 H new ATOM 0 HB2 PRO A 29 1.438 4.133 -17.035 1.00 2.43 H new ATOM 0 HB3 PRO A 29 1.210 5.870 -17.094 1.00 2.43 H new ATOM 0 HG2 PRO A 29 2.826 4.109 -18.927 1.00 21.53 H new ATOM 0 HG3 PRO A 29 1.762 5.440 -19.336 1.00 21.53 H new ATOM 0 HD2 PRO A 29 4.467 5.748 -19.252 1.00 45.30 H new ATOM 0 HD3 PRO A 29 3.383 7.063 -18.846 1.00 45.30 H new ATOM 458 N GLY A 30 3.617 3.679 -14.543 1.00 25.24 N ATOM 459 CA GLY A 30 4.093 2.425 -13.991 1.00 31.20 C ATOM 460 C GLY A 30 5.442 2.564 -13.314 1.00 75.10 C ATOM 461 O GLY A 30 6.175 1.586 -13.164 1.00 51.41 O ATOM 0 H GLY A 30 3.242 4.334 -13.857 1.00 25.24 H new ATOM 0 HA2 GLY A 30 3.366 2.049 -13.271 1.00 31.20 H new ATOM 0 HA3 GLY A 30 4.165 1.685 -14.788 1.00 31.20 H new ATOM 465 N LYS A 31 5.775 3.784 -12.906 1.00 10.41 N ATOM 466 CA LYS A 31 7.046 4.050 -12.243 1.00 22.24 C ATOM 467 C LYS A 31 6.853 4.983 -11.051 1.00 14.34 C ATOM 468 O LYS A 31 6.435 6.129 -11.211 1.00 51.24 O ATOM 469 CB LYS A 31 8.041 4.664 -13.229 1.00 60.03 C ATOM 470 CG LYS A 31 9.338 3.883 -13.350 1.00 65.12 C ATOM 471 CD LYS A 31 10.467 4.755 -13.873 1.00 71.54 C ATOM 472 CE LYS A 31 10.582 4.668 -15.388 1.00 63.33 C ATOM 473 NZ LYS A 31 11.638 5.576 -15.917 1.00 14.43 N ATOM 0 H LYS A 31 5.181 4.605 -13.023 1.00 10.41 H new ATOM 0 HA LYS A 31 7.443 3.102 -11.880 1.00 22.24 H new ATOM 0 HB2 LYS A 31 7.573 4.729 -14.211 1.00 60.03 H new ATOM 0 HB3 LYS A 31 8.268 5.683 -12.916 1.00 60.03 H new ATOM 0 HG2 LYS A 31 9.612 3.477 -12.376 1.00 65.12 H new ATOM 0 HG3 LYS A 31 9.192 3.035 -14.019 1.00 65.12 H new ATOM 0 HD2 LYS A 31 10.295 5.790 -13.579 1.00 71.54 H new ATOM 0 HD3 LYS A 31 11.408 4.446 -13.417 1.00 71.54 H new ATOM 0 HE2 LYS A 31 10.808 3.641 -15.677 1.00 63.33 H new ATOM 0 HE3 LYS A 31 9.624 4.923 -15.840 1.00 63.33 H new ATOM 0 HZ1 LYS A 31 11.685 5.488 -16.952 1.00 14.43 H new ATOM 0 HZ2 LYS A 31 11.410 6.559 -15.663 1.00 14.43 H new ATOM 0 HZ3 LYS A 31 12.557 5.317 -15.505 1.00 14.43 H new ATOM 487 N GLU A 32 7.160 4.484 -9.859 1.00 35.51 N ATOM 488 CA GLU A 32 7.021 5.274 -8.641 1.00 41.32 C ATOM 489 C GLU A 32 7.642 6.657 -8.816 1.00 75.11 C ATOM 490 O GLU A 32 8.754 6.790 -9.329 1.00 1.31 O ATOM 491 CB GLU A 32 7.677 4.554 -7.460 1.00 53.44 C ATOM 492 CG GLU A 32 6.682 4.000 -6.457 1.00 5.35 C ATOM 493 CD GLU A 32 6.068 2.688 -6.906 1.00 5.22 C ATOM 494 OE1 GLU A 32 6.745 1.938 -7.639 1.00 32.14 O ATOM 495 OE2 GLU A 32 4.911 2.412 -6.525 1.00 60.33 O ATOM 0 H GLU A 32 7.507 3.536 -9.710 1.00 35.51 H new ATOM 0 HA GLU A 32 5.957 5.395 -8.437 1.00 41.32 H new ATOM 0 HB2 GLU A 32 8.291 3.737 -7.839 1.00 53.44 H new ATOM 0 HB3 GLU A 32 8.347 5.246 -6.950 1.00 53.44 H new ATOM 0 HG2 GLU A 32 7.181 3.854 -5.499 1.00 5.35 H new ATOM 0 HG3 GLU A 32 5.890 4.731 -6.296 1.00 5.35 H new ATOM 502 N TYR A 33 6.916 7.683 -8.388 1.00 51.01 N ATOM 503 CA TYR A 33 7.393 9.057 -8.500 1.00 2.33 C ATOM 504 C TYR A 33 7.473 9.718 -7.128 1.00 65.34 C ATOM 505 O TYR A 33 6.453 10.055 -6.528 1.00 54.33 O ATOM 506 CB TYR A 33 6.473 9.865 -9.416 1.00 71.32 C ATOM 507 CG TYR A 33 6.604 9.503 -10.878 1.00 32.12 C ATOM 508 CD1 TYR A 33 7.762 9.798 -11.587 1.00 35.14 C ATOM 509 CD2 TYR A 33 5.569 8.866 -11.552 1.00 30.04 C ATOM 510 CE1 TYR A 33 7.886 9.469 -12.923 1.00 23.33 C ATOM 511 CE2 TYR A 33 5.684 8.532 -12.887 1.00 21.41 C ATOM 512 CZ TYR A 33 6.845 8.836 -13.568 1.00 4.34 C ATOM 513 OH TYR A 33 6.963 8.506 -14.898 1.00 73.03 O ATOM 0 H TYR A 33 5.995 7.590 -7.960 1.00 51.01 H new ATOM 0 HA TYR A 33 8.394 9.034 -8.931 1.00 2.33 H new ATOM 0 HB2 TYR A 33 5.440 9.714 -9.104 1.00 71.32 H new ATOM 0 HB3 TYR A 33 6.691 10.926 -9.292 1.00 71.32 H new ATOM 0 HD1 TYR A 33 8.580 10.293 -11.085 1.00 35.14 H new ATOM 0 HD2 TYR A 33 4.658 8.628 -11.022 1.00 30.04 H new ATOM 0 HE1 TYR A 33 8.793 9.706 -13.459 1.00 23.33 H new ATOM 0 HE2 TYR A 33 4.870 8.036 -13.395 1.00 21.41 H new ATOM 0 HH TYR A 33 6.770 7.553 -15.017 1.00 73.03 H new ATOM 523 N ASN A 34 8.695 9.904 -6.638 1.00 11.41 N ATOM 524 CA ASN A 34 8.910 10.526 -5.337 1.00 2.04 C ATOM 525 C ASN A 34 8.751 12.041 -5.425 1.00 71.20 C ATOM 526 O ASN A 34 8.865 12.624 -6.503 1.00 1.40 O ATOM 527 CB ASN A 34 10.302 10.179 -4.806 1.00 14.32 C ATOM 528 CG ASN A 34 11.385 10.380 -5.848 1.00 50.10 C ATOM 529 OD1 ASN A 34 11.427 9.680 -6.860 1.00 2.31 O ATOM 530 ND2 ASN A 34 12.269 11.341 -5.604 1.00 21.45 N ATOM 0 H ASN A 34 9.551 9.633 -7.122 1.00 11.41 H new ATOM 0 HA ASN A 34 8.159 10.139 -4.649 1.00 2.04 H new ATOM 0 HB2 ASN A 34 10.520 10.797 -3.935 1.00 14.32 H new ATOM 0 HB3 ASN A 34 10.312 9.142 -4.471 1.00 14.32 H new ATOM 0 HD21 ASN A 34 13.021 11.523 -6.269 1.00 21.45 H new ATOM 0 HD22 ASN A 34 12.196 11.897 -4.752 1.00 21.45 H new ATOM 537 N GLN A 35 8.489 12.670 -4.285 1.00 25.22 N ATOM 538 CA GLN A 35 8.315 14.118 -4.233 1.00 11.13 C ATOM 539 C GLN A 35 9.487 14.830 -4.900 1.00 25.11 C ATOM 540 O GLN A 35 10.646 14.488 -4.670 1.00 41.23 O ATOM 541 CB GLN A 35 8.176 14.585 -2.783 1.00 41.30 C ATOM 542 CG GLN A 35 9.496 14.643 -2.033 1.00 35.52 C ATOM 543 CD GLN A 35 9.332 15.104 -0.599 1.00 61.53 C ATOM 544 OE1 GLN A 35 9.585 16.267 -0.277 1.00 32.34 O ATOM 545 NE2 GLN A 35 8.908 14.197 0.272 1.00 33.21 N ATOM 0 H GLN A 35 8.392 12.201 -3.384 1.00 25.22 H new ATOM 0 HA GLN A 35 7.404 14.370 -4.776 1.00 11.13 H new ATOM 0 HB2 GLN A 35 7.717 15.574 -2.771 1.00 41.30 H new ATOM 0 HB3 GLN A 35 7.498 13.913 -2.257 1.00 41.30 H new ATOM 0 HG2 GLN A 35 9.959 13.656 -2.043 1.00 35.52 H new ATOM 0 HG3 GLN A 35 10.175 15.319 -2.553 1.00 35.52 H new ATOM 0 HE21 GLN A 35 8.710 13.246 -0.038 1.00 33.21 H new ATOM 0 HE22 GLN A 35 8.780 14.451 1.251 1.00 33.21 H new ATOM 554 N GLY A 36 9.177 15.824 -5.727 1.00 3.23 N ATOM 555 CA GLY A 36 10.215 16.570 -6.413 1.00 14.00 C ATOM 556 C GLY A 36 10.417 16.102 -7.841 1.00 32.12 C ATOM 557 O GLY A 36 10.923 16.847 -8.680 1.00 44.15 O ATOM 0 H GLY A 36 8.225 16.126 -5.934 1.00 3.23 H new ATOM 0 HA2 GLY A 36 9.957 17.629 -6.414 1.00 14.00 H new ATOM 0 HA3 GLY A 36 11.152 16.471 -5.865 1.00 14.00 H new ATOM 561 N ASP A 37 10.022 14.864 -8.117 1.00 72.21 N ATOM 562 CA ASP A 37 10.163 14.296 -9.453 1.00 20.20 C ATOM 563 C ASP A 37 9.458 15.166 -10.489 1.00 74.13 C ATOM 564 O ASP A 37 8.369 15.683 -10.242 1.00 45.14 O ATOM 565 CB ASP A 37 9.596 12.876 -9.489 1.00 45.24 C ATOM 566 CG ASP A 37 10.561 11.853 -8.925 1.00 75.43 C ATOM 567 OD1 ASP A 37 11.470 12.249 -8.164 1.00 50.04 O ATOM 568 OD2 ASP A 37 10.409 10.655 -9.243 1.00 51.23 O ATOM 0 H ASP A 37 9.602 14.234 -7.433 1.00 72.21 H new ATOM 0 HA ASP A 37 11.225 14.260 -9.697 1.00 20.20 H new ATOM 0 HB2 ASP A 37 8.666 12.845 -8.922 1.00 45.24 H new ATOM 0 HB3 ASP A 37 9.351 12.612 -10.518 1.00 45.24 H new ATOM 573 N ILE A 38 10.087 15.322 -11.649 1.00 55.04 N ATOM 574 CA ILE A 38 9.521 16.129 -12.723 1.00 14.34 C ATOM 575 C ILE A 38 9.503 15.358 -14.039 1.00 63.55 C ATOM 576 O ILE A 38 10.459 14.658 -14.373 1.00 51.32 O ATOM 577 CB ILE A 38 10.307 17.438 -12.918 1.00 43.22 C ATOM 578 CG1 ILE A 38 10.300 18.260 -11.627 1.00 55.22 C ATOM 579 CG2 ILE A 38 9.718 18.243 -14.067 1.00 40.05 C ATOM 580 CD1 ILE A 38 11.179 19.490 -11.690 1.00 15.13 C ATOM 0 H ILE A 38 10.989 14.900 -11.869 1.00 55.04 H new ATOM 0 HA ILE A 38 8.499 16.369 -12.432 1.00 14.34 H new ATOM 0 HB ILE A 38 11.340 17.191 -13.164 1.00 43.22 H new ATOM 0 HG12 ILE A 38 9.277 18.565 -11.405 1.00 55.22 H new ATOM 0 HG13 ILE A 38 10.630 17.629 -10.802 1.00 55.22 H new ATOM 0 HG21 ILE A 38 10.284 19.166 -14.193 1.00 40.05 H new ATOM 0 HG22 ILE A 38 9.769 17.658 -14.985 1.00 40.05 H new ATOM 0 HG23 ILE A 38 8.678 18.483 -13.847 1.00 40.05 H new ATOM 0 HD11 ILE A 38 11.126 20.024 -10.741 1.00 15.13 H new ATOM 0 HD12 ILE A 38 12.210 19.191 -11.881 1.00 15.13 H new ATOM 0 HD13 ILE A 38 10.836 20.142 -12.493 1.00 15.13 H new ATOM 592 N VAL A 39 8.410 15.494 -14.783 1.00 51.04 N ATOM 593 CA VAL A 39 8.270 14.814 -16.065 1.00 3.21 C ATOM 594 C VAL A 39 7.474 15.661 -17.052 1.00 73.34 C ATOM 595 O VAL A 39 6.603 16.435 -16.660 1.00 5.31 O ATOM 596 CB VAL A 39 7.575 13.449 -15.903 1.00 31.43 C ATOM 597 CG1 VAL A 39 8.265 12.623 -14.827 1.00 24.23 C ATOM 598 CG2 VAL A 39 6.101 13.637 -15.578 1.00 13.14 C ATOM 0 H VAL A 39 7.609 16.068 -14.520 1.00 51.04 H new ATOM 0 HA VAL A 39 9.277 14.658 -16.452 1.00 3.21 H new ATOM 0 HB VAL A 39 7.650 12.909 -16.847 1.00 31.43 H new ATOM 0 HG11 VAL A 39 7.760 11.662 -14.726 1.00 24.23 H new ATOM 0 HG12 VAL A 39 9.306 12.459 -15.106 1.00 24.23 H new ATOM 0 HG13 VAL A 39 8.224 13.156 -13.877 1.00 24.23 H new ATOM 0 HG21 VAL A 39 5.626 12.662 -15.467 1.00 13.14 H new ATOM 0 HG22 VAL A 39 6.002 14.197 -14.648 1.00 13.14 H new ATOM 0 HG23 VAL A 39 5.618 14.187 -16.386 1.00 13.14 H new ATOM 608 N GLU A 40 7.781 15.507 -18.337 1.00 73.45 N ATOM 609 CA GLU A 40 7.096 16.259 -19.381 1.00 1.32 C ATOM 610 C GLU A 40 5.807 15.556 -19.801 1.00 64.33 C ATOM 611 O GLU A 40 5.704 14.332 -19.729 1.00 53.13 O ATOM 612 CB GLU A 40 8.010 16.440 -20.594 1.00 53.43 C ATOM 613 CG GLU A 40 7.342 17.153 -21.759 1.00 20.51 C ATOM 614 CD GLU A 40 8.251 17.276 -22.966 1.00 3.53 C ATOM 615 OE1 GLU A 40 9.433 17.635 -22.784 1.00 22.14 O ATOM 616 OE2 GLU A 40 7.780 17.015 -24.093 1.00 11.32 O ATOM 0 H GLU A 40 8.499 14.869 -18.679 1.00 73.45 H new ATOM 0 HA GLU A 40 6.841 17.239 -18.979 1.00 1.32 H new ATOM 0 HB2 GLU A 40 8.893 17.003 -20.292 1.00 53.43 H new ATOM 0 HB3 GLU A 40 8.355 15.461 -20.928 1.00 53.43 H new ATOM 0 HG2 GLU A 40 6.439 16.611 -22.042 1.00 20.51 H new ATOM 0 HG3 GLU A 40 7.030 18.148 -21.441 1.00 20.51 H new ATOM 623 N TYR A 41 4.828 16.341 -20.237 1.00 14.25 N ATOM 624 CA TYR A 41 3.545 15.795 -20.665 1.00 62.13 C ATOM 625 C TYR A 41 2.919 16.665 -21.750 1.00 52.02 C ATOM 626 O TYR A 41 2.483 17.785 -21.489 1.00 4.43 O ATOM 627 CB TYR A 41 2.593 15.681 -19.473 1.00 64.24 C ATOM 628 CG TYR A 41 1.378 14.824 -19.749 1.00 55.21 C ATOM 629 CD1 TYR A 41 1.497 13.450 -19.912 1.00 14.14 C ATOM 630 CD2 TYR A 41 0.113 15.388 -19.848 1.00 22.04 C ATOM 631 CE1 TYR A 41 0.391 12.661 -20.165 1.00 4.32 C ATOM 632 CE2 TYR A 41 -1.000 14.608 -20.098 1.00 63.15 C ATOM 633 CZ TYR A 41 -0.856 13.245 -20.257 1.00 21.41 C ATOM 634 OH TYR A 41 -1.960 12.465 -20.508 1.00 52.42 O ATOM 0 H TYR A 41 4.898 17.356 -20.303 1.00 14.25 H new ATOM 0 HA TYR A 41 3.720 14.801 -21.077 1.00 62.13 H new ATOM 0 HB2 TYR A 41 3.135 15.265 -18.624 1.00 64.24 H new ATOM 0 HB3 TYR A 41 2.265 16.679 -19.184 1.00 64.24 H new ATOM 0 HD1 TYR A 41 2.471 12.990 -19.840 1.00 14.14 H new ATOM 0 HD2 TYR A 41 -0.003 16.455 -19.728 1.00 22.04 H new ATOM 0 HE1 TYR A 41 0.502 11.594 -20.290 1.00 4.32 H new ATOM 0 HE2 TYR A 41 -1.977 15.063 -20.169 1.00 63.15 H new ATOM 0 HH TYR A 41 -2.760 13.031 -20.541 1.00 52.42 H new ATOM 644 N ASN A 42 2.878 16.139 -22.970 1.00 72.42 N ATOM 645 CA ASN A 42 2.305 16.867 -24.097 1.00 15.14 C ATOM 646 C ASN A 42 2.983 18.222 -24.272 1.00 15.11 C ATOM 647 O ASN A 42 2.387 19.164 -24.790 1.00 14.43 O ATOM 648 CB ASN A 42 0.801 17.058 -23.895 1.00 43.15 C ATOM 649 CG ASN A 42 0.009 15.805 -24.216 1.00 55.25 C ATOM 650 OD1 ASN A 42 0.436 14.978 -25.023 1.00 42.21 O ATOM 651 ND2 ASN A 42 -1.151 15.660 -23.587 1.00 44.45 N ATOM 0 H ASN A 42 3.234 15.212 -23.204 1.00 72.42 H new ATOM 0 HA ASN A 42 2.472 16.279 -25.000 1.00 15.14 H new ATOM 0 HB2 ASN A 42 0.610 17.350 -22.862 1.00 43.15 H new ATOM 0 HB3 ASN A 42 0.454 17.876 -24.527 1.00 43.15 H new ATOM 0 HD21 ASN A 42 -1.728 14.838 -23.764 1.00 44.45 H new ATOM 0 HD22 ASN A 42 -1.465 16.371 -22.926 1.00 44.45 H new ATOM 658 N GLY A 43 4.235 18.311 -23.835 1.00 60.32 N ATOM 659 CA GLY A 43 4.975 19.555 -23.952 1.00 52.40 C ATOM 660 C GLY A 43 4.855 20.420 -22.713 1.00 22.03 C ATOM 661 O GLY A 43 5.140 21.616 -22.752 1.00 62.44 O ATOM 0 H GLY A 43 4.751 17.545 -23.402 1.00 60.32 H new ATOM 0 HA2 GLY A 43 6.026 19.333 -24.136 1.00 52.40 H new ATOM 0 HA3 GLY A 43 4.611 20.111 -24.816 1.00 52.40 H new ATOM 665 N LYS A 44 4.429 19.815 -21.609 1.00 15.44 N ATOM 666 CA LYS A 44 4.271 20.536 -20.353 1.00 3.13 C ATOM 667 C LYS A 44 5.311 20.086 -19.332 1.00 22.12 C ATOM 668 O LYS A 44 6.178 19.265 -19.634 1.00 50.22 O ATOM 669 CB LYS A 44 2.863 20.321 -19.792 1.00 23.52 C ATOM 670 CG LYS A 44 2.218 21.591 -19.264 1.00 10.53 C ATOM 671 CD LYS A 44 1.058 22.033 -20.141 1.00 73.41 C ATOM 672 CE LYS A 44 -0.076 21.019 -20.117 1.00 2.11 C ATOM 673 NZ LYS A 44 -1.272 21.543 -19.400 1.00 53.11 N ATOM 0 H LYS A 44 4.187 18.825 -21.560 1.00 15.44 H new ATOM 0 HA LYS A 44 4.419 21.598 -20.551 1.00 3.13 H new ATOM 0 HB2 LYS A 44 2.230 19.900 -20.573 1.00 23.52 H new ATOM 0 HB3 LYS A 44 2.909 19.586 -18.988 1.00 23.52 H new ATOM 0 HG2 LYS A 44 1.864 21.424 -18.247 1.00 10.53 H new ATOM 0 HG3 LYS A 44 2.963 22.386 -19.216 1.00 10.53 H new ATOM 0 HD2 LYS A 44 0.690 23.000 -19.799 1.00 73.41 H new ATOM 0 HD3 LYS A 44 1.405 22.168 -21.165 1.00 73.41 H new ATOM 0 HE2 LYS A 44 -0.351 20.757 -21.139 1.00 2.11 H new ATOM 0 HE3 LYS A 44 0.265 20.104 -19.634 1.00 2.11 H new ATOM 0 HZ1 LYS A 44 -1.340 21.094 -18.464 1.00 53.11 H new ATOM 0 HZ2 LYS A 44 -1.184 22.573 -19.285 1.00 53.11 H new ATOM 0 HZ3 LYS A 44 -2.128 21.328 -19.950 1.00 53.11 H new ATOM 687 N LEU A 45 5.218 20.627 -18.122 1.00 63.01 N ATOM 688 CA LEU A 45 6.151 20.280 -17.056 1.00 34.55 C ATOM 689 C LEU A 45 5.443 20.238 -15.705 1.00 21.10 C ATOM 690 O LEU A 45 4.924 21.250 -15.233 1.00 74.05 O ATOM 691 CB LEU A 45 7.302 21.286 -17.010 1.00 1.03 C ATOM 692 CG LEU A 45 8.348 21.160 -18.118 1.00 3.22 C ATOM 693 CD1 LEU A 45 9.426 22.221 -17.957 1.00 70.32 C ATOM 694 CD2 LEU A 45 8.962 19.767 -18.116 1.00 65.53 C ATOM 0 H LEU A 45 4.506 21.307 -17.855 1.00 63.01 H new ATOM 0 HA LEU A 45 6.552 19.289 -17.267 1.00 34.55 H new ATOM 0 HB2 LEU A 45 6.881 22.291 -17.047 1.00 1.03 H new ATOM 0 HB3 LEU A 45 7.806 21.187 -16.049 1.00 1.03 H new ATOM 0 HG LEU A 45 7.855 21.316 -19.077 1.00 3.22 H new ATOM 0 HD11 LEU A 45 10.162 22.116 -18.754 1.00 70.32 H new ATOM 0 HD12 LEU A 45 8.973 23.211 -18.009 1.00 70.32 H new ATOM 0 HD13 LEU A 45 9.917 22.097 -16.992 1.00 70.32 H new ATOM 0 HD21 LEU A 45 9.704 19.695 -18.911 1.00 65.53 H new ATOM 0 HD22 LEU A 45 9.441 19.582 -17.155 1.00 65.53 H new ATOM 0 HD23 LEU A 45 8.181 19.025 -18.281 1.00 65.53 H new ATOM 706 N TYR A 46 5.427 19.062 -15.088 1.00 31.25 N ATOM 707 CA TYR A 46 4.782 18.889 -13.791 1.00 34.22 C ATOM 708 C TYR A 46 5.775 18.372 -12.754 1.00 23.40 C ATOM 709 O TYR A 46 6.778 17.743 -13.095 1.00 4.35 O ATOM 710 CB TYR A 46 3.604 17.921 -13.910 1.00 1.45 C ATOM 711 CG TYR A 46 2.527 18.391 -14.861 1.00 44.14 C ATOM 712 CD1 TYR A 46 2.573 18.066 -16.210 1.00 0.40 C ATOM 713 CD2 TYR A 46 1.462 19.162 -14.409 1.00 73.33 C ATOM 714 CE1 TYR A 46 1.591 18.495 -17.083 1.00 71.15 C ATOM 715 CE2 TYR A 46 0.476 19.594 -15.274 1.00 65.22 C ATOM 716 CZ TYR A 46 0.546 19.259 -16.610 1.00 3.31 C ATOM 717 OH TYR A 46 -0.435 19.688 -17.476 1.00 12.13 O ATOM 0 H TYR A 46 5.853 18.215 -15.464 1.00 31.25 H new ATOM 0 HA TYR A 46 4.414 19.861 -13.463 1.00 34.22 H new ATOM 0 HB2 TYR A 46 3.974 16.952 -14.244 1.00 1.45 H new ATOM 0 HB3 TYR A 46 3.166 17.772 -12.923 1.00 1.45 H new ATOM 0 HD1 TYR A 46 3.391 17.467 -16.584 1.00 0.40 H new ATOM 0 HD2 TYR A 46 1.405 19.428 -13.364 1.00 73.33 H new ATOM 0 HE1 TYR A 46 1.642 18.233 -18.130 1.00 71.15 H new ATOM 0 HE2 TYR A 46 -0.345 20.191 -14.906 1.00 65.22 H new ATOM 0 HH TYR A 46 -1.283 19.773 -16.993 1.00 12.13 H new ATOM 727 N LYS A 47 5.490 18.644 -11.486 1.00 23.43 N ATOM 728 CA LYS A 47 6.355 18.208 -10.396 1.00 22.22 C ATOM 729 C LYS A 47 5.539 17.562 -9.280 1.00 31.50 C ATOM 730 O LYS A 47 4.672 18.199 -8.683 1.00 73.51 O ATOM 731 CB LYS A 47 7.148 19.393 -9.842 1.00 23.42 C ATOM 732 CG LYS A 47 7.892 19.079 -8.555 1.00 23.54 C ATOM 733 CD LYS A 47 9.252 19.756 -8.517 1.00 2.14 C ATOM 734 CE LYS A 47 9.218 21.027 -7.681 1.00 41.22 C ATOM 735 NZ LYS A 47 10.450 21.844 -7.863 1.00 0.42 N ATOM 0 H LYS A 47 4.666 19.165 -11.187 1.00 23.43 H new ATOM 0 HA LYS A 47 7.050 17.467 -10.790 1.00 22.22 H new ATOM 0 HB2 LYS A 47 7.864 19.724 -10.594 1.00 23.42 H new ATOM 0 HB3 LYS A 47 6.466 20.224 -9.664 1.00 23.42 H new ATOM 0 HG2 LYS A 47 7.298 19.406 -7.701 1.00 23.54 H new ATOM 0 HG3 LYS A 47 8.019 18.000 -8.461 1.00 23.54 H new ATOM 0 HD2 LYS A 47 9.991 19.068 -8.106 1.00 2.14 H new ATOM 0 HD3 LYS A 47 9.569 19.995 -9.532 1.00 2.14 H new ATOM 0 HE2 LYS A 47 8.345 21.619 -7.956 1.00 41.22 H new ATOM 0 HE3 LYS A 47 9.107 20.766 -6.628 1.00 41.22 H new ATOM 0 HZ1 LYS A 47 10.388 22.701 -7.277 1.00 0.42 H new ATOM 0 HZ2 LYS A 47 11.281 21.288 -7.576 1.00 0.42 H new ATOM 0 HZ3 LYS A 47 10.543 22.114 -8.863 1.00 0.42 H new ATOM 749 N ALA A 48 5.826 16.294 -9.001 1.00 41.03 N ATOM 750 CA ALA A 48 5.123 15.563 -7.955 1.00 44.41 C ATOM 751 C ALA A 48 5.339 16.212 -6.591 1.00 52.33 C ATOM 752 O ALA A 48 6.461 16.256 -6.085 1.00 3.24 O ATOM 753 CB ALA A 48 5.575 14.111 -7.929 1.00 21.42 C ATOM 0 H ALA A 48 6.541 15.752 -9.486 1.00 41.03 H new ATOM 0 HA ALA A 48 4.057 15.595 -8.178 1.00 44.41 H new ATOM 0 HB1 ALA A 48 5.041 13.578 -7.142 1.00 21.42 H new ATOM 0 HB2 ALA A 48 5.362 13.646 -8.892 1.00 21.42 H new ATOM 0 HB3 ALA A 48 6.647 14.067 -7.734 1.00 21.42 H new ATOM 759 N LYS A 49 4.260 16.716 -6.003 1.00 71.42 N ATOM 760 CA LYS A 49 4.332 17.362 -4.697 1.00 13.44 C ATOM 761 C LYS A 49 4.831 16.388 -3.635 1.00 63.23 C ATOM 762 O LYS A 49 5.749 16.701 -2.875 1.00 53.23 O ATOM 763 CB LYS A 49 2.958 17.907 -4.300 1.00 34.53 C ATOM 764 CG LYS A 49 2.265 18.678 -5.409 1.00 61.45 C ATOM 765 CD LYS A 49 1.150 19.556 -4.865 1.00 21.23 C ATOM 766 CE LYS A 49 1.162 20.935 -5.507 1.00 14.24 C ATOM 767 NZ LYS A 49 0.378 21.922 -4.716 1.00 20.32 N ATOM 0 H LYS A 49 3.325 16.690 -6.410 1.00 71.42 H new ATOM 0 HA LYS A 49 5.039 18.189 -4.766 1.00 13.44 H new ATOM 0 HB2 LYS A 49 2.322 17.076 -3.994 1.00 34.53 H new ATOM 0 HB3 LYS A 49 3.071 18.558 -3.433 1.00 34.53 H new ATOM 0 HG2 LYS A 49 2.993 19.296 -5.933 1.00 61.45 H new ATOM 0 HG3 LYS A 49 1.856 17.979 -6.139 1.00 61.45 H new ATOM 0 HD2 LYS A 49 0.188 19.078 -5.046 1.00 21.23 H new ATOM 0 HD3 LYS A 49 1.258 19.655 -3.785 1.00 21.23 H new ATOM 0 HE2 LYS A 49 2.191 21.282 -5.603 1.00 14.24 H new ATOM 0 HE3 LYS A 49 0.752 20.870 -6.515 1.00 14.24 H new ATOM 0 HZ1 LYS A 49 0.411 22.849 -5.187 1.00 20.32 H new ATOM 0 HZ2 LYS A 49 -0.610 21.604 -4.646 1.00 20.32 H new ATOM 0 HZ3 LYS A 49 0.784 22.004 -3.762 1.00 20.32 H new ATOM 781 N TYR A 50 4.224 15.208 -3.588 1.00 45.25 N ATOM 782 CA TYR A 50 4.607 14.189 -2.618 1.00 44.04 C ATOM 783 C TYR A 50 4.577 12.799 -3.247 1.00 63.20 C ATOM 784 O TYR A 50 4.162 12.634 -4.393 1.00 43.15 O ATOM 785 CB TYR A 50 3.675 14.233 -1.406 1.00 30.43 C ATOM 786 CG TYR A 50 2.305 13.653 -1.674 1.00 40.23 C ATOM 787 CD1 TYR A 50 1.453 14.233 -2.607 1.00 34.23 C ATOM 788 CD2 TYR A 50 1.861 12.524 -0.996 1.00 52.12 C ATOM 789 CE1 TYR A 50 0.201 13.706 -2.855 1.00 44.53 C ATOM 790 CE2 TYR A 50 0.611 11.990 -1.240 1.00 34.44 C ATOM 791 CZ TYR A 50 -0.216 12.585 -2.169 1.00 31.13 C ATOM 792 OH TYR A 50 -1.463 12.057 -2.414 1.00 51.21 O ATOM 0 H TYR A 50 3.464 14.933 -4.211 1.00 45.25 H new ATOM 0 HA TYR A 50 5.626 14.398 -2.292 1.00 44.04 H new ATOM 0 HB2 TYR A 50 4.137 13.687 -0.583 1.00 30.43 H new ATOM 0 HB3 TYR A 50 3.565 15.267 -1.080 1.00 30.43 H new ATOM 0 HD1 TYR A 50 1.776 15.111 -3.147 1.00 34.23 H new ATOM 0 HD2 TYR A 50 2.505 12.056 -0.266 1.00 52.12 H new ATOM 0 HE1 TYR A 50 -0.448 14.170 -3.583 1.00 44.53 H new ATOM 0 HE2 TYR A 50 0.283 11.111 -0.706 1.00 34.44 H new ATOM 0 HH TYR A 50 -1.601 11.268 -1.849 1.00 51.21 H new ATOM 802 N TRP A 51 5.021 11.805 -2.487 1.00 54.12 N ATOM 803 CA TRP A 51 5.045 10.428 -2.969 1.00 63.34 C ATOM 804 C TRP A 51 3.689 10.026 -3.538 1.00 61.21 C ATOM 805 O TRP A 51 2.703 9.923 -2.807 1.00 54.33 O ATOM 806 CB TRP A 51 5.439 9.477 -1.837 1.00 63.41 C ATOM 807 CG TRP A 51 6.314 8.347 -2.289 1.00 24.44 C ATOM 808 CD1 TRP A 51 7.635 8.418 -2.625 1.00 33.33 C ATOM 809 CD2 TRP A 51 5.927 6.979 -2.454 1.00 35.12 C ATOM 810 NE1 TRP A 51 8.094 7.174 -2.990 1.00 22.13 N ATOM 811 CE2 TRP A 51 7.066 6.274 -2.892 1.00 52.13 C ATOM 812 CE3 TRP A 51 4.732 6.278 -2.272 1.00 62.23 C ATOM 813 CZ2 TRP A 51 7.041 4.907 -3.152 1.00 51.04 C ATOM 814 CZ3 TRP A 51 4.708 4.921 -2.531 1.00 74.33 C ATOM 815 CH2 TRP A 51 5.858 4.247 -2.967 1.00 1.31 C ATOM 0 H TRP A 51 5.369 11.926 -1.536 1.00 54.12 H new ATOM 0 HA TRP A 51 5.786 10.361 -3.766 1.00 63.34 H new ATOM 0 HB2 TRP A 51 5.958 10.041 -1.062 1.00 63.41 H new ATOM 0 HB3 TRP A 51 4.536 9.069 -1.384 1.00 63.41 H new ATOM 0 HD1 TRP A 51 8.232 9.318 -2.607 1.00 33.33 H new ATOM 0 HE1 TRP A 51 9.046 6.957 -3.286 1.00 22.13 H new ATOM 0 HE3 TRP A 51 3.842 6.788 -1.935 1.00 62.23 H new ATOM 0 HZ2 TRP A 51 7.925 4.386 -3.488 1.00 51.04 H new ATOM 0 HZ3 TRP A 51 3.789 4.370 -2.396 1.00 74.33 H new ATOM 0 HH2 TRP A 51 5.808 3.186 -3.160 1.00 1.31 H new ATOM 826 N THR A 52 3.646 9.801 -4.847 1.00 52.53 N ATOM 827 CA THR A 52 2.410 9.412 -5.515 1.00 31.10 C ATOM 828 C THR A 52 2.694 8.771 -6.869 1.00 72.12 C ATOM 829 O THR A 52 3.713 9.055 -7.501 1.00 50.11 O ATOM 830 CB THR A 52 1.476 10.621 -5.718 1.00 14.14 C ATOM 831 OG1 THR A 52 1.363 11.363 -4.499 1.00 33.41 O ATOM 832 CG2 THR A 52 0.096 10.167 -6.170 1.00 51.54 C ATOM 0 H THR A 52 4.453 9.881 -5.466 1.00 52.53 H new ATOM 0 HA THR A 52 1.917 8.686 -4.869 1.00 31.10 H new ATOM 0 HB THR A 52 1.905 11.258 -6.492 1.00 14.14 H new ATOM 0 HG1 THR A 52 1.487 10.760 -3.736 1.00 33.41 H new ATOM 0 HG21 THR A 52 -0.546 11.037 -6.307 1.00 51.54 H new ATOM 0 HG22 THR A 52 0.181 9.627 -7.113 1.00 51.54 H new ATOM 0 HG23 THR A 52 -0.337 9.512 -5.414 1.00 51.54 H new ATOM 840 N THR A 53 1.788 7.905 -7.311 1.00 25.15 N ATOM 841 CA THR A 53 1.942 7.223 -8.590 1.00 2.23 C ATOM 842 C THR A 53 0.684 7.359 -9.440 1.00 52.50 C ATOM 843 O THR A 53 -0.343 6.746 -9.148 1.00 61.04 O ATOM 844 CB THR A 53 2.258 5.728 -8.395 1.00 12.42 C ATOM 845 OG1 THR A 53 1.142 5.067 -7.788 1.00 63.50 O ATOM 846 CG2 THR A 53 3.495 5.544 -7.530 1.00 74.25 C ATOM 0 H THR A 53 0.939 7.659 -6.802 1.00 25.15 H new ATOM 0 HA THR A 53 2.777 7.699 -9.104 1.00 2.23 H new ATOM 0 HB THR A 53 2.451 5.289 -9.374 1.00 12.42 H new ATOM 0 HG1 THR A 53 0.325 5.582 -7.957 1.00 63.50 H new ATOM 0 HG21 THR A 53 3.698 4.480 -7.407 1.00 74.25 H new ATOM 0 HG22 THR A 53 4.349 6.023 -8.009 1.00 74.25 H new ATOM 0 HG23 THR A 53 3.326 5.997 -6.553 1.00 74.25 H new ATOM 854 N SER A 54 0.772 8.165 -10.494 1.00 5.25 N ATOM 855 CA SER A 54 -0.362 8.382 -11.385 1.00 65.14 C ATOM 856 C SER A 54 -0.014 9.404 -12.465 1.00 0.30 C ATOM 857 O SER A 54 0.816 10.292 -12.271 1.00 12.23 O ATOM 858 CB SER A 54 -1.579 8.859 -10.590 1.00 55.11 C ATOM 859 OG SER A 54 -2.636 7.917 -10.665 1.00 64.21 O ATOM 0 H SER A 54 1.615 8.678 -10.751 1.00 5.25 H new ATOM 0 HA SER A 54 -0.601 7.434 -11.867 1.00 65.14 H new ATOM 0 HB2 SER A 54 -1.299 9.015 -9.548 1.00 55.11 H new ATOM 0 HB3 SER A 54 -1.916 9.821 -10.977 1.00 55.11 H new ATOM 0 HG SER A 54 -2.386 7.105 -10.176 1.00 64.21 H new ATOM 865 N PRO A 55 -0.666 9.275 -13.631 1.00 32.33 N ATOM 866 CA PRO A 55 -0.444 10.177 -14.765 1.00 33.43 C ATOM 867 C PRO A 55 -0.985 11.579 -14.506 1.00 23.34 C ATOM 868 O PRO A 55 -1.906 11.778 -13.712 1.00 53.12 O ATOM 869 CB PRO A 55 -1.215 9.509 -15.906 1.00 31.21 C ATOM 870 CG PRO A 55 -2.271 8.704 -15.228 1.00 34.21 C ATOM 871 CD PRO A 55 -1.668 8.240 -13.931 1.00 10.11 C ATOM 0 HA PRO A 55 0.617 10.316 -14.973 1.00 33.43 H new ATOM 0 HB2 PRO A 55 -1.651 10.250 -16.576 1.00 31.21 H new ATOM 0 HB3 PRO A 55 -0.562 8.878 -16.509 1.00 31.21 H new ATOM 0 HG2 PRO A 55 -3.165 9.302 -15.051 1.00 34.21 H new ATOM 0 HG3 PRO A 55 -2.572 7.857 -15.844 1.00 34.21 H new ATOM 0 HD2 PRO A 55 -2.418 8.166 -13.143 1.00 10.11 H new ATOM 0 HD3 PRO A 55 -1.211 7.255 -14.030 1.00 10.11 H new ATOM 879 N PRO A 56 -0.401 12.574 -15.188 1.00 64.34 N ATOM 880 CA PRO A 56 -0.810 13.976 -15.047 1.00 54.03 C ATOM 881 C PRO A 56 -2.186 14.241 -15.647 1.00 51.22 C ATOM 882 O PRO A 56 -2.488 13.795 -16.754 1.00 44.05 O ATOM 883 CB PRO A 56 0.268 14.738 -15.824 1.00 4.03 C ATOM 884 CG PRO A 56 0.788 13.755 -16.815 1.00 45.32 C ATOM 885 CD PRO A 56 0.703 12.411 -16.148 1.00 50.41 C ATOM 0 HA PRO A 56 -0.894 14.274 -14.002 1.00 54.03 H new ATOM 0 HB2 PRO A 56 -0.147 15.616 -16.318 1.00 4.03 H new ATOM 0 HB3 PRO A 56 1.060 15.089 -15.162 1.00 4.03 H new ATOM 0 HG2 PRO A 56 0.197 13.774 -17.731 1.00 45.32 H new ATOM 0 HG3 PRO A 56 1.816 13.988 -17.094 1.00 45.32 H new ATOM 0 HD2 PRO A 56 0.496 11.618 -16.867 1.00 50.41 H new ATOM 0 HD3 PRO A 56 1.636 12.152 -15.647 1.00 50.41 H new ATOM 893 N SER A 57 -3.018 14.969 -14.909 1.00 11.43 N ATOM 894 CA SER A 57 -4.365 15.290 -15.366 1.00 73.33 C ATOM 895 C SER A 57 -5.114 16.108 -14.318 1.00 72.03 C ATOM 896 O SER A 57 -5.359 17.299 -14.505 1.00 24.00 O ATOM 897 CB SER A 57 -5.140 14.008 -15.678 1.00 54.24 C ATOM 898 OG SER A 57 -5.303 13.839 -17.076 1.00 12.24 O ATOM 0 H SER A 57 -2.783 15.348 -13.992 1.00 11.43 H new ATOM 0 HA SER A 57 -4.281 15.886 -16.275 1.00 73.33 H new ATOM 0 HB2 SER A 57 -4.611 13.150 -15.264 1.00 54.24 H new ATOM 0 HB3 SER A 57 -6.117 14.043 -15.196 1.00 54.24 H new ATOM 0 HG SER A 57 -4.423 13.762 -17.501 1.00 12.24 H new ATOM 904 N ASP A 58 -5.474 15.458 -13.218 1.00 21.25 N ATOM 905 CA ASP A 58 -6.195 16.124 -12.139 1.00 31.34 C ATOM 906 C ASP A 58 -5.686 15.659 -10.777 1.00 41.33 C ATOM 907 O ASP A 58 -5.799 14.484 -10.429 1.00 15.51 O ATOM 908 CB ASP A 58 -7.696 15.853 -12.256 1.00 32.34 C ATOM 909 CG ASP A 58 -8.532 16.930 -11.593 1.00 45.12 C ATOM 910 OD1 ASP A 58 -7.983 18.015 -11.304 1.00 75.11 O ATOM 911 OD2 ASP A 58 -9.735 16.690 -11.364 1.00 50.33 O ATOM 0 H ASP A 58 -5.279 14.471 -13.049 1.00 21.25 H new ATOM 0 HA ASP A 58 -6.020 17.196 -12.226 1.00 31.34 H new ATOM 0 HB2 ASP A 58 -7.969 15.782 -13.309 1.00 32.34 H new ATOM 0 HB3 ASP A 58 -7.925 14.889 -11.802 1.00 32.34 H new ATOM 916 N ASP A 59 -5.125 16.590 -10.012 1.00 75.21 N ATOM 917 CA ASP A 59 -4.598 16.275 -8.690 1.00 64.31 C ATOM 918 C ASP A 59 -5.459 16.904 -7.599 1.00 2.12 C ATOM 919 O ASP A 59 -5.148 17.969 -7.065 1.00 2.11 O ATOM 920 CB ASP A 59 -3.155 16.765 -8.563 1.00 32.23 C ATOM 921 CG ASP A 59 -2.889 18.006 -9.392 1.00 13.32 C ATOM 922 OD1 ASP A 59 -3.273 19.109 -8.951 1.00 23.34 O ATOM 923 OD2 ASP A 59 -2.296 17.873 -10.483 1.00 0.22 O ATOM 0 H ASP A 59 -5.024 17.568 -10.285 1.00 75.21 H new ATOM 0 HA ASP A 59 -4.618 15.192 -8.566 1.00 64.31 H new ATOM 0 HB2 ASP A 59 -2.938 16.978 -7.516 1.00 32.23 H new ATOM 0 HB3 ASP A 59 -2.476 15.971 -8.875 1.00 32.23 H new ATOM 928 N PRO A 60 -6.570 16.232 -7.259 1.00 71.12 N ATOM 929 CA PRO A 60 -7.499 16.706 -6.230 1.00 63.30 C ATOM 930 C PRO A 60 -6.903 16.624 -4.828 1.00 43.15 C ATOM 931 O PRO A 60 -7.456 17.173 -3.875 1.00 65.43 O ATOM 932 CB PRO A 60 -8.690 15.754 -6.360 1.00 53.04 C ATOM 933 CG PRO A 60 -8.118 14.511 -6.949 1.00 71.54 C ATOM 934 CD PRO A 60 -7.002 14.957 -7.854 1.00 34.04 C ATOM 0 HA PRO A 60 -7.758 17.756 -6.368 1.00 63.30 H new ATOM 0 HB2 PRO A 60 -9.148 15.558 -5.391 1.00 53.04 H new ATOM 0 HB3 PRO A 60 -9.465 16.175 -7.000 1.00 53.04 H new ATOM 0 HG2 PRO A 60 -7.746 13.845 -6.170 1.00 71.54 H new ATOM 0 HG3 PRO A 60 -8.875 13.959 -7.506 1.00 71.54 H new ATOM 0 HD2 PRO A 60 -6.190 14.230 -7.880 1.00 34.04 H new ATOM 0 HD3 PRO A 60 -7.345 15.088 -8.880 1.00 34.04 H new ATOM 942 N TYR A 61 -5.772 15.937 -4.711 1.00 2.32 N ATOM 943 CA TYR A 61 -5.102 15.782 -3.426 1.00 25.54 C ATOM 944 C TYR A 61 -3.764 16.515 -3.416 1.00 14.42 C ATOM 945 O TYR A 61 -3.080 16.569 -2.396 1.00 31.31 O ATOM 946 CB TYR A 61 -4.887 14.300 -3.114 1.00 70.23 C ATOM 947 CG TYR A 61 -4.876 13.418 -4.343 1.00 61.44 C ATOM 948 CD1 TYR A 61 -3.757 13.352 -5.164 1.00 44.23 C ATOM 949 CD2 TYR A 61 -5.984 12.653 -4.683 1.00 2.44 C ATOM 950 CE1 TYR A 61 -3.742 12.549 -6.288 1.00 1.41 C ATOM 951 CE2 TYR A 61 -5.978 11.846 -5.804 1.00 44.03 C ATOM 952 CZ TYR A 61 -4.856 11.798 -6.603 1.00 74.33 C ATOM 953 OH TYR A 61 -4.845 10.996 -7.722 1.00 11.53 O ATOM 0 H TYR A 61 -5.300 15.479 -5.491 1.00 2.32 H new ATOM 0 HA TYR A 61 -5.740 16.219 -2.658 1.00 25.54 H new ATOM 0 HB2 TYR A 61 -3.942 14.182 -2.584 1.00 70.23 H new ATOM 0 HB3 TYR A 61 -5.674 13.961 -2.441 1.00 70.23 H new ATOM 0 HD1 TYR A 61 -2.884 13.939 -4.919 1.00 44.23 H new ATOM 0 HD2 TYR A 61 -6.866 12.690 -4.060 1.00 2.44 H new ATOM 0 HE1 TYR A 61 -2.864 12.509 -6.916 1.00 1.41 H new ATOM 0 HE2 TYR A 61 -6.848 11.256 -6.053 1.00 44.03 H new ATOM 0 HH TYR A 61 -5.705 10.533 -7.801 1.00 11.53 H new ATOM 963 N GLY A 62 -3.398 17.078 -4.563 1.00 54.34 N ATOM 964 CA GLY A 62 -2.144 17.801 -4.668 1.00 30.51 C ATOM 965 C GLY A 62 -0.956 16.877 -4.851 1.00 63.23 C ATOM 966 O GLY A 62 0.045 16.993 -4.143 1.00 41.45 O ATOM 0 H GLY A 62 -3.948 17.046 -5.422 1.00 54.34 H new ATOM 0 HA2 GLY A 62 -2.196 18.492 -5.509 1.00 30.51 H new ATOM 0 HA3 GLY A 62 -1.998 18.402 -3.770 1.00 30.51 H new ATOM 970 N SER A 63 -1.066 15.956 -5.803 1.00 20.20 N ATOM 971 CA SER A 63 0.006 15.005 -6.073 1.00 51.54 C ATOM 972 C SER A 63 0.953 15.544 -7.142 1.00 12.43 C ATOM 973 O SER A 63 2.037 15.000 -7.357 1.00 13.32 O ATOM 974 CB SER A 63 -0.576 13.663 -6.523 1.00 10.25 C ATOM 975 OG SER A 63 0.402 12.879 -7.184 1.00 13.24 O ATOM 0 H SER A 63 -1.886 15.848 -6.400 1.00 20.20 H new ATOM 0 HA SER A 63 0.570 14.859 -5.152 1.00 51.54 H new ATOM 0 HB2 SER A 63 -0.958 13.120 -5.658 1.00 10.25 H new ATOM 0 HB3 SER A 63 -1.421 13.835 -7.190 1.00 10.25 H new ATOM 0 HG SER A 63 1.256 13.360 -7.193 1.00 13.24 H new ATOM 981 N TRP A 64 0.537 16.615 -7.807 1.00 13.45 N ATOM 982 CA TRP A 64 1.348 17.228 -8.853 1.00 13.24 C ATOM 983 C TRP A 64 1.299 18.749 -8.758 1.00 74.41 C ATOM 984 O TRP A 64 0.384 19.312 -8.159 1.00 62.15 O ATOM 985 CB TRP A 64 0.865 16.775 -10.232 1.00 51.21 C ATOM 986 CG TRP A 64 1.351 15.410 -10.612 1.00 14.41 C ATOM 987 CD1 TRP A 64 0.627 14.252 -10.612 1.00 1.44 C ATOM 988 CD2 TRP A 64 2.670 15.060 -11.048 1.00 14.34 C ATOM 989 NE1 TRP A 64 1.415 13.204 -11.021 1.00 34.44 N ATOM 990 CE2 TRP A 64 2.672 13.673 -11.295 1.00 60.41 C ATOM 991 CE3 TRP A 64 3.847 15.783 -11.255 1.00 51.32 C ATOM 992 CZ2 TRP A 64 3.808 12.998 -11.737 1.00 23.20 C ATOM 993 CZ3 TRP A 64 4.973 15.112 -11.693 1.00 43.44 C ATOM 994 CH2 TRP A 64 4.947 13.731 -11.932 1.00 65.11 C ATOM 0 H TRP A 64 -0.357 17.077 -7.641 1.00 13.45 H new ATOM 0 HA TRP A 64 2.380 16.907 -8.714 1.00 13.24 H new ATOM 0 HB2 TRP A 64 -0.225 16.782 -10.248 1.00 51.21 H new ATOM 0 HB3 TRP A 64 1.200 17.493 -10.980 1.00 51.21 H new ATOM 0 HD1 TRP A 64 -0.413 14.172 -10.331 1.00 1.44 H new ATOM 0 HE1 TRP A 64 1.113 12.234 -11.107 1.00 34.44 H new ATOM 0 HE3 TRP A 64 3.877 16.848 -11.076 1.00 51.32 H new ATOM 0 HZ2 TRP A 64 3.790 11.934 -11.919 1.00 23.20 H new ATOM 0 HZ3 TRP A 64 5.889 15.661 -11.854 1.00 43.44 H new ATOM 0 HH2 TRP A 64 5.843 13.236 -12.277 1.00 65.11 H new ATOM 1005 N GLU A 65 2.290 19.406 -9.352 1.00 44.30 N ATOM 1006 CA GLU A 65 2.359 20.863 -9.333 1.00 33.52 C ATOM 1007 C GLU A 65 2.931 21.397 -10.642 1.00 51.24 C ATOM 1008 O GLU A 65 4.118 21.233 -10.926 1.00 43.52 O ATOM 1009 CB GLU A 65 3.215 21.339 -8.157 1.00 51.54 C ATOM 1010 CG GLU A 65 2.950 22.780 -7.757 1.00 20.41 C ATOM 1011 CD GLU A 65 3.967 23.305 -6.762 1.00 25.50 C ATOM 1012 OE1 GLU A 65 4.956 22.592 -6.492 1.00 5.41 O ATOM 1013 OE2 GLU A 65 3.774 24.429 -6.252 1.00 11.41 O ATOM 0 H GLU A 65 3.055 18.953 -9.852 1.00 44.30 H new ATOM 0 HA GLU A 65 1.346 21.248 -9.215 1.00 33.52 H new ATOM 0 HB2 GLU A 65 3.031 20.693 -7.299 1.00 51.54 H new ATOM 0 HB3 GLU A 65 4.268 21.231 -8.417 1.00 51.54 H new ATOM 0 HG2 GLU A 65 2.961 23.408 -8.648 1.00 20.41 H new ATOM 0 HG3 GLU A 65 1.952 22.856 -7.325 1.00 20.41 H new ATOM 1020 N TYR A 66 2.079 22.037 -11.436 1.00 10.11 N ATOM 1021 CA TYR A 66 2.498 22.593 -12.717 1.00 30.23 C ATOM 1022 C TYR A 66 3.487 23.737 -12.516 1.00 74.52 C ATOM 1023 O TYR A 66 3.132 24.799 -12.004 1.00 24.11 O ATOM 1024 CB TYR A 66 1.283 23.088 -13.503 1.00 55.43 C ATOM 1025 CG TYR A 66 1.639 23.983 -14.668 1.00 72.00 C ATOM 1026 CD1 TYR A 66 1.759 25.357 -14.503 1.00 60.41 C ATOM 1027 CD2 TYR A 66 1.857 23.455 -15.935 1.00 4.24 C ATOM 1028 CE1 TYR A 66 2.084 26.179 -15.564 1.00 60.25 C ATOM 1029 CE2 TYR A 66 2.183 24.269 -17.002 1.00 60.12 C ATOM 1030 CZ TYR A 66 2.296 25.630 -16.813 1.00 25.34 C ATOM 1031 OH TYR A 66 2.620 26.446 -17.872 1.00 53.10 O ATOM 0 H TYR A 66 1.094 22.183 -11.215 1.00 10.11 H new ATOM 0 HA TYR A 66 2.992 21.804 -13.283 1.00 30.23 H new ATOM 0 HB2 TYR A 66 0.726 22.228 -13.874 1.00 55.43 H new ATOM 0 HB3 TYR A 66 0.621 23.630 -12.828 1.00 55.43 H new ATOM 0 HD1 TYR A 66 1.595 25.790 -13.527 1.00 60.41 H new ATOM 0 HD2 TYR A 66 1.770 22.389 -16.088 1.00 4.24 H new ATOM 0 HE1 TYR A 66 2.172 27.245 -15.418 1.00 60.25 H new ATOM 0 HE2 TYR A 66 2.349 23.841 -17.980 1.00 60.12 H new ATOM 0 HH TYR A 66 2.737 25.903 -18.679 1.00 53.10 H new ATOM 1041 N LEU A 67 4.731 23.512 -12.924 1.00 75.42 N ATOM 1042 CA LEU A 67 5.776 24.522 -12.791 1.00 4.12 C ATOM 1043 C LEU A 67 5.933 25.315 -14.084 1.00 61.43 C ATOM 1044 O LEU A 67 6.442 26.436 -14.080 1.00 21.33 O ATOM 1045 CB LEU A 67 7.105 23.866 -12.416 1.00 13.44 C ATOM 1046 CG LEU A 67 7.049 22.834 -11.288 1.00 74.21 C ATOM 1047 CD1 LEU A 67 8.411 22.188 -11.088 1.00 34.11 C ATOM 1048 CD2 LEU A 67 6.570 23.481 -9.997 1.00 24.22 C ATOM 0 H LEU A 67 5.041 22.639 -13.350 1.00 75.42 H new ATOM 0 HA LEU A 67 5.483 25.210 -11.998 1.00 4.12 H new ATOM 0 HB2 LEU A 67 7.512 23.382 -13.304 1.00 13.44 H new ATOM 0 HB3 LEU A 67 7.806 24.650 -12.130 1.00 13.44 H new ATOM 0 HG LEU A 67 6.338 22.057 -11.568 1.00 74.21 H new ATOM 0 HD11 LEU A 67 8.352 21.457 -10.282 1.00 34.11 H new ATOM 0 HD12 LEU A 67 8.716 21.690 -12.008 1.00 34.11 H new ATOM 0 HD13 LEU A 67 9.143 22.954 -10.830 1.00 34.11 H new ATOM 0 HD21 LEU A 67 6.536 22.732 -9.206 1.00 24.22 H new ATOM 0 HD22 LEU A 67 7.257 24.278 -9.713 1.00 24.22 H new ATOM 0 HD23 LEU A 67 5.573 23.896 -10.146 1.00 24.22 H new ATOM 1060 N GLY A 68 5.493 24.726 -15.191 1.00 42.34 N ATOM 1061 CA GLY A 68 5.593 25.393 -16.477 1.00 1.33 C ATOM 1062 C GLY A 68 5.433 24.434 -17.641 1.00 3.02 C ATOM 1063 O GLY A 68 4.884 23.344 -17.484 1.00 1.42 O ATOM 0 H GLY A 68 5.069 23.799 -15.221 1.00 42.34 H new ATOM 0 HA2 GLY A 68 4.829 26.168 -16.541 1.00 1.33 H new ATOM 0 HA3 GLY A 68 6.560 25.891 -16.551 1.00 1.33 H new ATOM 1067 N GLU A 69 5.911 24.843 -18.811 1.00 41.40 N ATOM 1068 CA GLU A 69 5.815 24.013 -20.007 1.00 23.42 C ATOM 1069 C GLU A 69 7.201 23.694 -20.560 1.00 5.20 C ATOM 1070 O GLU A 69 8.131 24.490 -20.431 1.00 11.32 O ATOM 1071 CB GLU A 69 4.976 24.716 -21.076 1.00 74.10 C ATOM 1072 CG GLU A 69 3.613 24.081 -21.295 1.00 34.24 C ATOM 1073 CD GLU A 69 2.757 24.860 -22.275 1.00 22.05 C ATOM 1074 OE1 GLU A 69 3.267 25.838 -22.860 1.00 43.13 O ATOM 1075 OE2 GLU A 69 1.578 24.491 -22.457 1.00 62.41 O ATOM 0 H GLU A 69 6.368 25.743 -18.957 1.00 41.40 H new ATOM 0 HA GLU A 69 5.329 23.077 -19.731 1.00 23.42 H new ATOM 0 HB2 GLU A 69 4.840 25.759 -20.791 1.00 74.10 H new ATOM 0 HB3 GLU A 69 5.525 24.712 -22.018 1.00 74.10 H new ATOM 0 HG2 GLU A 69 3.745 23.064 -21.663 1.00 34.24 H new ATOM 0 HG3 GLU A 69 3.092 24.010 -20.340 1.00 34.24 H new ATOM 1082 N ALA A 70 7.331 22.523 -21.175 1.00 4.41 N ATOM 1083 CA ALA A 70 8.601 22.098 -21.749 1.00 50.15 C ATOM 1084 C ALA A 70 9.180 23.176 -22.660 1.00 71.23 C ATOM 1085 O ALA A 70 10.397 23.324 -22.767 1.00 30.34 O ATOM 1086 CB ALA A 70 8.425 20.796 -22.516 1.00 22.50 C ATOM 0 H ALA A 70 6.571 21.852 -21.288 1.00 4.41 H new ATOM 0 HA ALA A 70 9.303 21.933 -20.932 1.00 50.15 H new ATOM 0 HB1 ALA A 70 9.382 20.491 -22.939 1.00 22.50 H new ATOM 0 HB2 ALA A 70 8.064 20.021 -21.840 1.00 22.50 H new ATOM 0 HB3 ALA A 70 7.703 20.942 -23.319 1.00 22.50 H new