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 52 THR OG1 : rot -165:sc= -0.434 USER MOD Set 1.2: A 63 SER OG : rot 6:sc= -1.09 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.785 USER MOD Single : A 31 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00233) USER MOD Single : A 33 TYR OH : rot 130:sc= 2.05 USER MOD Single : A 34 ASN : amide:sc= -1.44! C(o=-1.4!,f=-1.8!) 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 X(o=0,f=-0.5) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 30:sc= -0.156 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ -167:sc= -1.7 (180deg=-2.08) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 24:sc= 1.06 USER MOD Single : A 54 SER OG : rot 180:sc= -0.0451 USER MOD Single : A 57 SER OG : rot 180:sc= 0.0235 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot -144:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 5.081 11.240 -18.539 1.00 13.45 N ATOM 409 CA TYR A 27 4.299 10.555 -17.515 1.00 71.04 C ATOM 410 C TYR A 27 4.227 9.058 -17.795 1.00 70.30 C ATOM 411 O TYR A 27 3.748 8.635 -18.847 1.00 21.22 O ATOM 412 CB TYR A 27 2.888 11.141 -17.445 1.00 64.04 C ATOM 413 CG TYR A 27 1.799 10.094 -17.405 1.00 51.12 C ATOM 414 CD1 TYR A 27 1.566 9.349 -16.256 1.00 22.03 C ATOM 415 CD2 TYR A 27 1.003 9.847 -18.517 1.00 32.22 C ATOM 416 CE1 TYR A 27 0.572 8.390 -16.214 1.00 74.14 C ATOM 417 CE2 TYR A 27 0.007 8.892 -18.485 1.00 15.12 C ATOM 418 CZ TYR A 27 -0.205 8.166 -17.331 1.00 33.00 C ATOM 419 OH TYR A 27 -1.196 7.211 -17.295 1.00 51.43 O ATOM 0 HA TYR A 27 4.795 10.703 -16.556 1.00 71.04 H new ATOM 0 HB2 TYR A 27 2.808 11.770 -16.558 1.00 64.04 H new ATOM 0 HB3 TYR A 27 2.728 11.786 -18.309 1.00 64.04 H new ATOM 0 HD1 TYR A 27 2.173 9.522 -15.380 1.00 22.03 H new ATOM 0 HD2 TYR A 27 1.167 10.412 -19.422 1.00 32.22 H new ATOM 0 HE1 TYR A 27 0.405 7.820 -15.312 1.00 74.14 H new ATOM 0 HE2 TYR A 27 -0.603 8.714 -19.358 1.00 15.12 H new ATOM 0 HH TYR A 27 -1.651 7.179 -18.162 1.00 51.43 H new ATOM 429 N GLU A 28 4.707 8.261 -16.845 1.00 61.13 N ATOM 430 CA GLU A 28 4.697 6.809 -16.989 1.00 44.25 C ATOM 431 C GLU A 28 3.862 6.160 -15.890 1.00 4.03 C ATOM 432 O GLU A 28 4.256 6.105 -14.725 1.00 51.21 O ATOM 433 CB GLU A 28 6.125 6.262 -16.951 1.00 73.30 C ATOM 434 CG GLU A 28 6.398 5.201 -18.004 1.00 62.33 C ATOM 435 CD GLU A 28 7.197 4.032 -17.462 1.00 63.31 C ATOM 436 OE1 GLU A 28 8.147 4.271 -16.688 1.00 65.03 O ATOM 437 OE2 GLU A 28 6.872 2.878 -17.811 1.00 23.34 O ATOM 0 H GLU A 28 5.107 8.596 -15.968 1.00 61.13 H new ATOM 0 HA GLU A 28 4.248 6.567 -17.953 1.00 44.25 H new ATOM 0 HB2 GLU A 28 6.825 7.086 -17.088 1.00 73.30 H new ATOM 0 HB3 GLU A 28 6.318 5.841 -15.964 1.00 73.30 H new ATOM 0 HG2 GLU A 28 5.451 4.836 -18.400 1.00 62.33 H new ATOM 0 HG3 GLU A 28 6.939 5.651 -18.836 1.00 62.33 H new ATOM 444 N PRO A 29 2.677 5.656 -16.268 1.00 15.24 N ATOM 445 CA PRO A 29 1.761 5.000 -15.330 1.00 42.44 C ATOM 446 C PRO A 29 2.290 3.654 -14.847 1.00 65.33 C ATOM 447 O PRO A 29 2.668 2.801 -15.648 1.00 25.42 O ATOM 448 CB PRO A 29 0.486 4.809 -16.156 1.00 31.24 C ATOM 449 CG PRO A 29 0.953 4.768 -17.570 1.00 40.11 C ATOM 450 CD PRO A 29 2.143 5.686 -17.639 1.00 11.34 C ATOM 0 HA PRO A 29 1.615 5.588 -14.424 1.00 42.44 H new ATOM 0 HB2 PRO A 29 -0.029 3.888 -15.882 1.00 31.24 H new ATOM 0 HB3 PRO A 29 -0.216 5.627 -15.995 1.00 31.24 H new ATOM 0 HG2 PRO A 29 1.225 3.754 -17.862 1.00 40.11 H new ATOM 0 HG3 PRO A 29 0.167 5.096 -18.250 1.00 40.11 H new ATOM 0 HD2 PRO A 29 2.878 5.337 -18.364 1.00 11.34 H new ATOM 0 HD3 PRO A 29 1.856 6.695 -17.936 1.00 11.34 H new ATOM 458 N GLY A 30 2.314 3.471 -13.530 1.00 25.21 N ATOM 459 CA GLY A 30 2.799 2.227 -12.962 1.00 51.43 C ATOM 460 C GLY A 30 4.190 2.360 -12.378 1.00 74.43 C ATOM 461 O GLY A 30 4.910 1.370 -12.236 1.00 50.42 O ATOM 0 H GLY A 30 2.006 4.163 -12.846 1.00 25.21 H new ATOM 0 HA2 GLY A 30 2.112 1.894 -12.184 1.00 51.43 H new ATOM 0 HA3 GLY A 30 2.804 1.457 -13.733 1.00 51.43 H new ATOM 465 N LYS A 31 4.574 3.586 -12.039 1.00 13.12 N ATOM 466 CA LYS A 31 5.890 3.845 -11.467 1.00 62.11 C ATOM 467 C LYS A 31 5.802 4.881 -10.350 1.00 42.34 C ATOM 468 O LYS A 31 5.416 6.026 -10.583 1.00 62.44 O ATOM 469 CB LYS A 31 6.854 4.330 -12.552 1.00 21.11 C ATOM 470 CG LYS A 31 8.106 4.989 -12.002 1.00 74.45 C ATOM 471 CD LYS A 31 9.305 4.750 -12.905 1.00 15.14 C ATOM 472 CE LYS A 31 10.463 4.126 -12.140 1.00 41.23 C ATOM 473 NZ LYS A 31 10.175 2.721 -11.746 1.00 15.13 N ATOM 0 H LYS A 31 3.992 4.416 -12.151 1.00 13.12 H new ATOM 0 HA LYS A 31 6.266 2.913 -11.046 1.00 62.11 H new ATOM 0 HB2 LYS A 31 7.143 3.483 -13.175 1.00 21.11 H new ATOM 0 HB3 LYS A 31 6.335 5.038 -13.198 1.00 21.11 H new ATOM 0 HG2 LYS A 31 7.937 6.061 -11.896 1.00 74.45 H new ATOM 0 HG3 LYS A 31 8.316 4.599 -11.006 1.00 74.45 H new ATOM 0 HD2 LYS A 31 9.017 4.096 -13.728 1.00 15.14 H new ATOM 0 HD3 LYS A 31 9.625 5.695 -13.345 1.00 15.14 H new ATOM 0 HE2 LYS A 31 11.362 4.153 -12.756 1.00 41.23 H new ATOM 0 HE3 LYS A 31 10.670 4.718 -11.248 1.00 41.23 H new ATOM 0 HZ1 LYS A 31 11.007 2.316 -11.272 1.00 15.13 H new ATOM 0 HZ2 LYS A 31 9.363 2.702 -11.096 1.00 15.13 H new ATOM 0 HZ3 LYS A 31 9.953 2.161 -12.594 1.00 15.13 H new ATOM 487 N GLU A 32 6.164 4.471 -9.138 1.00 40.01 N ATOM 488 CA GLU A 32 6.127 5.365 -7.987 1.00 51.23 C ATOM 489 C GLU A 32 6.777 6.704 -8.317 1.00 62.54 C ATOM 490 O GLU A 32 7.776 6.763 -9.035 1.00 10.13 O ATOM 491 CB GLU A 32 6.834 4.723 -6.792 1.00 1.13 C ATOM 492 CG GLU A 32 5.897 4.358 -5.654 1.00 11.34 C ATOM 493 CD GLU A 32 4.863 3.324 -6.058 1.00 30.44 C ATOM 494 OE1 GLU A 32 5.044 2.685 -7.115 1.00 42.00 O ATOM 495 OE2 GLU A 32 3.872 3.155 -5.315 1.00 75.33 O ATOM 0 H GLU A 32 6.486 3.526 -8.928 1.00 40.01 H new ATOM 0 HA GLU A 32 5.083 5.542 -7.730 1.00 51.23 H new ATOM 0 HB2 GLU A 32 7.352 3.824 -7.127 1.00 1.13 H new ATOM 0 HB3 GLU A 32 7.595 5.409 -6.419 1.00 1.13 H new ATOM 0 HG2 GLU A 32 6.480 3.975 -4.817 1.00 11.34 H new ATOM 0 HG3 GLU A 32 5.389 5.257 -5.304 1.00 11.34 H new ATOM 502 N TYR A 33 6.204 7.780 -7.788 1.00 12.33 N ATOM 503 CA TYR A 33 6.725 9.120 -8.028 1.00 41.23 C ATOM 504 C TYR A 33 6.945 9.863 -6.714 1.00 43.41 C ATOM 505 O TYR A 33 5.992 10.269 -6.051 1.00 1.51 O ATOM 506 CB TYR A 33 5.766 9.911 -8.920 1.00 60.32 C ATOM 507 CG TYR A 33 5.761 9.451 -10.361 1.00 11.04 C ATOM 508 CD1 TYR A 33 6.851 9.684 -11.190 1.00 4.42 C ATOM 509 CD2 TYR A 33 4.665 8.782 -10.892 1.00 21.01 C ATOM 510 CE1 TYR A 33 6.848 9.266 -12.507 1.00 62.43 C ATOM 511 CE2 TYR A 33 4.655 8.359 -12.207 1.00 12.21 C ATOM 512 CZ TYR A 33 5.749 8.604 -13.011 1.00 31.21 C ATOM 513 OH TYR A 33 5.744 8.184 -14.321 1.00 45.11 O ATOM 0 H TYR A 33 5.378 7.750 -7.190 1.00 12.33 H new ATOM 0 HA TYR A 33 7.685 9.023 -8.534 1.00 41.23 H new ATOM 0 HB2 TYR A 33 4.757 9.828 -8.517 1.00 60.32 H new ATOM 0 HB3 TYR A 33 6.037 10.966 -8.885 1.00 60.32 H new ATOM 0 HD1 TYR A 33 7.715 10.200 -10.799 1.00 4.42 H new ATOM 0 HD2 TYR A 33 3.806 8.589 -10.266 1.00 21.01 H new ATOM 0 HE1 TYR A 33 7.703 9.457 -13.139 1.00 62.43 H new ATOM 0 HE2 TYR A 33 3.795 7.839 -12.604 1.00 12.21 H new ATOM 0 HH TYR A 33 5.479 7.241 -14.361 1.00 45.11 H new ATOM 523 N ASN A 34 8.209 10.038 -6.345 1.00 61.13 N ATOM 524 CA ASN A 34 8.556 10.733 -5.111 1.00 31.34 C ATOM 525 C ASN A 34 8.427 12.243 -5.281 1.00 40.33 C ATOM 526 O ASN A 34 8.487 12.759 -6.397 1.00 15.01 O ATOM 527 CB ASN A 34 9.982 10.376 -4.683 1.00 51.33 C ATOM 528 CG ASN A 34 10.316 8.920 -4.943 1.00 23.41 C ATOM 529 OD1 ASN A 34 10.511 8.510 -6.087 1.00 61.31 O ATOM 530 ND2 ASN A 34 10.382 8.130 -3.877 1.00 20.10 N ATOM 0 H ASN A 34 9.010 9.708 -6.883 1.00 61.13 H new ATOM 0 HA ASN A 34 7.860 10.413 -4.336 1.00 31.34 H new ATOM 0 HB2 ASN A 34 10.689 11.009 -5.219 1.00 51.33 H new ATOM 0 HB3 ASN A 34 10.104 10.590 -3.621 1.00 51.33 H new ATOM 0 HD21 ASN A 34 10.602 7.140 -3.989 1.00 20.10 H new ATOM 0 HD22 ASN A 34 10.213 8.513 -2.947 1.00 20.10 H new ATOM 537 N GLN A 35 8.250 12.946 -4.167 1.00 73.11 N ATOM 538 CA GLN A 35 8.112 14.397 -4.193 1.00 72.12 C ATOM 539 C GLN A 35 9.254 15.038 -4.976 1.00 44.52 C ATOM 540 O GLN A 35 10.417 14.678 -4.804 1.00 22.31 O ATOM 541 CB GLN A 35 8.079 14.954 -2.769 1.00 34.03 C ATOM 542 CG GLN A 35 9.447 15.015 -2.108 1.00 63.15 C ATOM 543 CD GLN A 35 9.389 15.569 -0.698 1.00 72.51 C ATOM 544 OE1 GLN A 35 9.933 16.637 -0.415 1.00 72.05 O ATOM 545 NE2 GLN A 35 8.727 14.845 0.196 1.00 15.34 N ATOM 0 H GLN A 35 8.199 12.534 -3.235 1.00 73.11 H new ATOM 0 HA GLN A 35 7.173 14.638 -4.691 1.00 72.12 H new ATOM 0 HB2 GLN A 35 7.649 15.956 -2.789 1.00 34.03 H new ATOM 0 HB3 GLN A 35 7.418 14.336 -2.161 1.00 34.03 H new ATOM 0 HG2 GLN A 35 9.880 14.015 -2.084 1.00 63.15 H new ATOM 0 HG3 GLN A 35 10.110 15.635 -2.711 1.00 63.15 H new ATOM 0 HE21 GLN A 35 8.291 13.966 -0.082 1.00 15.34 H new ATOM 0 HE22 GLN A 35 8.654 15.168 1.161 1.00 15.34 H new ATOM 554 N GLY A 36 8.912 15.990 -5.839 1.00 23.41 N ATOM 555 CA GLY A 36 9.920 16.667 -6.636 1.00 12.14 C ATOM 556 C GLY A 36 10.049 16.078 -8.026 1.00 35.10 C ATOM 557 O GLY A 36 10.557 16.729 -8.939 1.00 42.23 O ATOM 0 H GLY A 36 7.955 16.305 -6.001 1.00 23.41 H new ATOM 0 HA2 GLY A 36 9.667 17.724 -6.714 1.00 12.14 H new ATOM 0 HA3 GLY A 36 10.882 16.606 -6.128 1.00 12.14 H new ATOM 561 N ASP A 37 9.591 14.841 -8.189 1.00 11.32 N ATOM 562 CA ASP A 37 9.659 14.164 -9.478 1.00 54.23 C ATOM 563 C ASP A 37 8.890 14.942 -10.541 1.00 53.50 C ATOM 564 O ASP A 37 7.742 15.335 -10.328 1.00 51.21 O ATOM 565 CB ASP A 37 9.102 12.745 -9.363 1.00 12.41 C ATOM 566 CG ASP A 37 10.006 11.831 -8.559 1.00 2.45 C ATOM 567 OD1 ASP A 37 10.837 12.350 -7.787 1.00 64.35 O ATOM 568 OD2 ASP A 37 9.881 10.597 -8.701 1.00 54.41 O ATOM 0 H ASP A 37 9.169 14.287 -7.444 1.00 11.32 H new ATOM 0 HA ASP A 37 10.705 14.111 -9.778 1.00 54.23 H new ATOM 0 HB2 ASP A 37 8.118 12.781 -8.895 1.00 12.41 H new ATOM 0 HB3 ASP A 37 8.965 12.329 -10.361 1.00 12.41 H new ATOM 573 N ILE A 38 9.528 15.160 -11.686 1.00 33.05 N ATOM 574 CA ILE A 38 8.903 15.890 -12.782 1.00 61.34 C ATOM 575 C ILE A 38 8.781 15.017 -14.026 1.00 70.33 C ATOM 576 O ILE A 38 9.701 14.273 -14.367 1.00 50.44 O ATOM 577 CB ILE A 38 9.697 17.162 -13.137 1.00 33.24 C ATOM 578 CG1 ILE A 38 9.792 18.085 -11.920 1.00 71.11 C ATOM 579 CG2 ILE A 38 9.046 17.882 -14.307 1.00 63.44 C ATOM 580 CD1 ILE A 38 10.702 19.275 -12.135 1.00 71.30 C ATOM 0 H ILE A 38 10.478 14.841 -11.879 1.00 33.05 H new ATOM 0 HA ILE A 38 7.907 16.176 -12.443 1.00 61.34 H new ATOM 0 HB ILE A 38 10.707 16.874 -13.430 1.00 33.24 H new ATOM 0 HG12 ILE A 38 8.794 18.442 -11.666 1.00 71.11 H new ATOM 0 HG13 ILE A 38 10.152 17.511 -11.066 1.00 71.11 H new ATOM 0 HG21 ILE A 38 9.618 18.779 -14.546 1.00 63.44 H new ATOM 0 HG22 ILE A 38 9.026 17.222 -15.174 1.00 63.44 H new ATOM 0 HG23 ILE A 38 8.027 18.162 -14.040 1.00 63.44 H new ATOM 0 HD11 ILE A 38 10.722 19.886 -11.232 1.00 71.30 H new ATOM 0 HD12 ILE A 38 11.710 18.926 -12.359 1.00 71.30 H new ATOM 0 HD13 ILE A 38 10.330 19.871 -12.968 1.00 71.30 H new ATOM 592 N VAL A 39 7.641 15.113 -14.701 1.00 60.14 N ATOM 593 CA VAL A 39 7.400 14.335 -15.910 1.00 4.44 C ATOM 594 C VAL A 39 6.623 15.146 -16.941 1.00 25.44 C ATOM 595 O VAL A 39 5.807 15.997 -16.588 1.00 30.24 O ATOM 596 CB VAL A 39 6.622 13.042 -15.598 1.00 53.10 C ATOM 597 CG1 VAL A 39 7.273 12.291 -14.447 1.00 10.21 C ATOM 598 CG2 VAL A 39 5.168 13.358 -15.285 1.00 5.50 C ATOM 0 H VAL A 39 6.869 15.722 -14.431 1.00 60.14 H new ATOM 0 HA VAL A 39 8.376 14.075 -16.319 1.00 4.44 H new ATOM 0 HB VAL A 39 6.649 12.401 -16.479 1.00 53.10 H new ATOM 0 HG11 VAL A 39 6.709 11.381 -14.241 1.00 10.21 H new ATOM 0 HG12 VAL A 39 8.297 12.031 -14.715 1.00 10.21 H new ATOM 0 HG13 VAL A 39 7.280 12.922 -13.558 1.00 10.21 H new ATOM 0 HG21 VAL A 39 4.633 12.433 -15.067 1.00 5.50 H new ATOM 0 HG22 VAL A 39 5.117 14.019 -14.420 1.00 5.50 H new ATOM 0 HG23 VAL A 39 4.709 13.849 -16.144 1.00 5.50 H new ATOM 608 N GLU A 40 6.883 14.877 -18.216 1.00 15.14 N ATOM 609 CA GLU A 40 6.208 15.582 -19.299 1.00 43.11 C ATOM 610 C GLU A 40 4.877 14.916 -19.636 1.00 3.31 C ATOM 611 O GLU A 40 4.773 13.690 -19.662 1.00 4.31 O ATOM 612 CB GLU A 40 7.097 15.627 -20.542 1.00 33.30 C ATOM 613 CG GLU A 40 6.415 16.230 -21.758 1.00 13.23 C ATOM 614 CD GLU A 40 7.294 16.202 -22.994 1.00 11.23 C ATOM 615 OE1 GLU A 40 8.260 16.990 -23.052 1.00 21.21 O ATOM 616 OE2 GLU A 40 7.015 15.392 -23.903 1.00 13.24 O ATOM 0 H GLU A 40 7.556 14.176 -18.525 1.00 15.14 H new ATOM 0 HA GLU A 40 6.011 16.601 -18.966 1.00 43.11 H new ATOM 0 HB2 GLU A 40 7.994 16.204 -20.316 1.00 33.30 H new ATOM 0 HB3 GLU A 40 7.421 14.615 -20.783 1.00 33.30 H new ATOM 0 HG2 GLU A 40 5.493 15.685 -21.960 1.00 13.23 H new ATOM 0 HG3 GLU A 40 6.135 17.260 -21.539 1.00 13.23 H new ATOM 623 N TYR A 41 3.862 15.733 -19.893 1.00 44.23 N ATOM 624 CA TYR A 41 2.537 15.226 -20.225 1.00 1.44 C ATOM 625 C TYR A 41 1.832 16.147 -21.216 1.00 14.11 C ATOM 626 O TYR A 41 1.536 17.300 -20.907 1.00 31.14 O ATOM 627 CB TYR A 41 1.691 15.078 -18.959 1.00 43.23 C ATOM 628 CG TYR A 41 0.336 14.452 -19.204 1.00 53.00 C ATOM 629 CD1 TYR A 41 0.195 13.073 -19.300 1.00 1.03 C ATOM 630 CD2 TYR A 41 -0.800 15.239 -19.341 1.00 0.44 C ATOM 631 CE1 TYR A 41 -1.040 12.496 -19.524 1.00 10.11 C ATOM 632 CE2 TYR A 41 -2.040 14.670 -19.564 1.00 41.11 C ATOM 633 CZ TYR A 41 -2.154 13.299 -19.655 1.00 14.10 C ATOM 634 OH TYR A 41 -3.386 12.728 -19.879 1.00 24.11 O ATOM 0 H TYR A 41 3.932 16.750 -19.878 1.00 44.23 H new ATOM 0 HA TYR A 41 2.658 14.247 -20.690 1.00 1.44 H new ATOM 0 HB2 TYR A 41 2.237 14.471 -18.237 1.00 43.23 H new ATOM 0 HB3 TYR A 41 1.551 16.061 -18.509 1.00 43.23 H new ATOM 0 HD1 TYR A 41 1.065 12.442 -19.198 1.00 1.03 H new ATOM 0 HD2 TYR A 41 -0.713 16.313 -19.272 1.00 0.44 H new ATOM 0 HE1 TYR A 41 -1.133 11.422 -19.596 1.00 10.11 H new ATOM 0 HE2 TYR A 41 -2.914 15.296 -19.666 1.00 41.11 H new ATOM 0 HH TYR A 41 -4.065 13.431 -19.946 1.00 24.11 H new ATOM 644 N ASN A 42 1.566 15.627 -22.411 1.00 42.40 N ATOM 645 CA ASN A 42 0.896 16.403 -23.449 1.00 11.51 C ATOM 646 C ASN A 42 1.623 17.721 -23.698 1.00 32.13 C ATOM 647 O ASN A 42 0.995 18.752 -23.939 1.00 35.21 O ATOM 648 CB ASN A 42 -0.557 16.675 -23.054 1.00 1.03 C ATOM 649 CG ASN A 42 -1.478 16.751 -24.257 1.00 23.33 C ATOM 650 OD1 ASN A 42 -1.089 17.230 -25.321 1.00 13.53 O ATOM 651 ND2 ASN A 42 -2.707 16.277 -24.090 1.00 44.44 N ATOM 0 H ASN A 42 1.804 14.673 -22.684 1.00 42.40 H new ATOM 0 HA ASN A 42 0.912 15.821 -24.370 1.00 11.51 H new ATOM 0 HB2 ASN A 42 -0.902 15.887 -22.384 1.00 1.03 H new ATOM 0 HB3 ASN A 42 -0.611 17.611 -22.499 1.00 1.03 H new ATOM 0 HD21 ASN A 42 -3.372 16.301 -24.863 1.00 44.44 H new ATOM 0 HD22 ASN A 42 -2.986 15.889 -23.189 1.00 44.44 H new ATOM 658 N GLY A 43 2.950 17.679 -23.638 1.00 54.55 N ATOM 659 CA GLY A 43 3.741 18.875 -23.861 1.00 60.03 C ATOM 660 C GLY A 43 3.755 19.792 -22.654 1.00 41.04 C ATOM 661 O GLY A 43 4.023 20.989 -22.777 1.00 14.23 O ATOM 0 H GLY A 43 3.492 16.838 -23.439 1.00 54.55 H new ATOM 0 HA2 GLY A 43 4.763 18.590 -24.109 1.00 60.03 H new ATOM 0 HA3 GLY A 43 3.343 19.415 -24.720 1.00 60.03 H new ATOM 665 N LYS A 44 3.464 19.234 -21.485 1.00 31.51 N ATOM 666 CA LYS A 44 3.444 20.009 -20.249 1.00 52.44 C ATOM 667 C LYS A 44 4.522 19.524 -19.285 1.00 12.35 C ATOM 668 O LYS A 44 5.305 18.631 -19.612 1.00 23.02 O ATOM 669 CB LYS A 44 2.069 19.912 -19.585 1.00 72.11 C ATOM 670 CG LYS A 44 0.926 20.349 -20.486 1.00 52.03 C ATOM 671 CD LYS A 44 -0.142 21.098 -19.708 1.00 20.21 C ATOM 672 CE LYS A 44 -0.655 22.302 -20.482 1.00 51.33 C ATOM 673 NZ LYS A 44 -2.124 22.483 -20.317 1.00 40.35 N ATOM 0 H LYS A 44 3.238 18.246 -21.366 1.00 31.51 H new ATOM 0 HA LYS A 44 3.647 21.050 -20.499 1.00 52.44 H new ATOM 0 HB2 LYS A 44 1.899 18.883 -19.270 1.00 72.11 H new ATOM 0 HB3 LYS A 44 2.066 20.526 -18.684 1.00 72.11 H new ATOM 0 HG2 LYS A 44 1.312 20.986 -21.282 1.00 52.03 H new ATOM 0 HG3 LYS A 44 0.484 19.475 -20.964 1.00 52.03 H new ATOM 0 HD2 LYS A 44 -0.971 20.426 -19.487 1.00 20.21 H new ATOM 0 HD3 LYS A 44 0.266 21.426 -18.752 1.00 20.21 H new ATOM 0 HE2 LYS A 44 -0.138 23.199 -20.142 1.00 51.33 H new ATOM 0 HE3 LYS A 44 -0.421 22.181 -21.540 1.00 51.33 H new ATOM 0 HZ1 LYS A 44 -2.435 23.314 -20.860 1.00 40.35 H new ATOM 0 HZ2 LYS A 44 -2.619 21.637 -20.665 1.00 40.35 H new ATOM 0 HZ3 LYS A 44 -2.345 22.624 -19.311 1.00 40.35 H new ATOM 687 N LEU A 45 4.555 20.116 -18.096 1.00 12.23 N ATOM 688 CA LEU A 45 5.535 19.742 -17.083 1.00 64.43 C ATOM 689 C LEU A 45 4.944 19.864 -15.683 1.00 32.35 C ATOM 690 O LEU A 45 4.668 20.965 -15.207 1.00 20.15 O ATOM 691 CB LEU A 45 6.780 20.624 -17.201 1.00 74.30 C ATOM 692 CG LEU A 45 7.858 20.136 -18.169 1.00 45.33 C ATOM 693 CD1 LEU A 45 9.017 21.120 -18.218 1.00 3.03 C ATOM 694 CD2 LEU A 45 8.348 18.752 -17.770 1.00 31.30 C ATOM 0 H LEU A 45 3.915 20.857 -17.810 1.00 12.23 H new ATOM 0 HA LEU A 45 5.815 18.702 -17.250 1.00 64.43 H new ATOM 0 HB2 LEU A 45 6.467 21.621 -17.510 1.00 74.30 H new ATOM 0 HB3 LEU A 45 7.226 20.723 -16.211 1.00 74.30 H new ATOM 0 HG LEU A 45 7.421 20.071 -19.165 1.00 45.33 H new ATOM 0 HD11 LEU A 45 9.774 20.756 -18.912 1.00 3.03 H new ATOM 0 HD12 LEU A 45 8.655 22.092 -18.553 1.00 3.03 H new ATOM 0 HD13 LEU A 45 9.453 21.218 -17.224 1.00 3.03 H new ATOM 0 HD21 LEU A 45 9.115 18.422 -18.471 1.00 31.30 H new ATOM 0 HD22 LEU A 45 8.767 18.790 -16.765 1.00 31.30 H new ATOM 0 HD23 LEU A 45 7.513 18.051 -17.789 1.00 31.30 H new ATOM 706 N TYR A 46 4.754 18.725 -15.026 1.00 35.13 N ATOM 707 CA TYR A 46 4.195 18.703 -13.680 1.00 32.52 C ATOM 708 C TYR A 46 5.220 18.188 -12.673 1.00 12.33 C ATOM 709 O TYR A 46 6.157 17.476 -13.032 1.00 33.33 O ATOM 710 CB TYR A 46 2.941 17.827 -13.639 1.00 64.21 C ATOM 711 CG TYR A 46 1.860 18.274 -14.597 1.00 42.34 C ATOM 712 CD1 TYR A 46 0.924 19.232 -14.223 1.00 73.14 C ATOM 713 CD2 TYR A 46 1.774 17.739 -15.877 1.00 25.32 C ATOM 714 CE1 TYR A 46 -0.065 19.642 -15.096 1.00 62.45 C ATOM 715 CE2 TYR A 46 0.788 18.145 -16.756 1.00 23.41 C ATOM 716 CZ TYR A 46 -0.129 19.097 -16.360 1.00 54.45 C ATOM 717 OH TYR A 46 -1.113 19.503 -17.232 1.00 54.15 O ATOM 0 H TYR A 46 4.979 17.805 -15.404 1.00 35.13 H new ATOM 0 HA TYR A 46 3.926 19.724 -13.410 1.00 32.52 H new ATOM 0 HB2 TYR A 46 3.218 16.799 -13.871 1.00 64.21 H new ATOM 0 HB3 TYR A 46 2.540 17.828 -12.625 1.00 64.21 H new ATOM 0 HD1 TYR A 46 0.971 19.663 -13.234 1.00 73.14 H new ATOM 0 HD2 TYR A 46 2.490 16.993 -16.190 1.00 25.32 H new ATOM 0 HE1 TYR A 46 -0.785 20.386 -14.789 1.00 62.45 H new ATOM 0 HE2 TYR A 46 0.735 17.720 -17.747 1.00 23.41 H new ATOM 0 HH TYR A 46 -1.356 20.433 -17.041 1.00 54.15 H new ATOM 727 N LYS A 47 5.033 18.554 -11.410 1.00 22.42 N ATOM 728 CA LYS A 47 5.938 18.130 -10.347 1.00 40.33 C ATOM 729 C LYS A 47 5.159 17.602 -9.147 1.00 60.01 C ATOM 730 O LYS A 47 4.405 18.338 -8.513 1.00 44.11 O ATOM 731 CB LYS A 47 6.833 19.295 -9.916 1.00 4.43 C ATOM 732 CG LYS A 47 7.741 18.962 -8.745 1.00 64.41 C ATOM 733 CD LYS A 47 9.057 19.717 -8.828 1.00 42.05 C ATOM 734 CE LYS A 47 9.025 20.987 -7.991 1.00 40.20 C ATOM 735 NZ LYS A 47 10.250 21.812 -8.188 1.00 13.34 N ATOM 0 H LYS A 47 4.262 19.144 -11.096 1.00 22.42 H new ATOM 0 HA LYS A 47 6.562 17.325 -10.735 1.00 40.33 H new ATOM 0 HB2 LYS A 47 7.445 19.605 -10.763 1.00 4.43 H new ATOM 0 HB3 LYS A 47 6.205 20.145 -9.648 1.00 4.43 H new ATOM 0 HG2 LYS A 47 7.237 19.209 -7.811 1.00 64.41 H new ATOM 0 HG3 LYS A 47 7.936 17.890 -8.728 1.00 64.41 H new ATOM 0 HD2 LYS A 47 9.868 19.075 -8.486 1.00 42.05 H new ATOM 0 HD3 LYS A 47 9.268 19.970 -9.867 1.00 42.05 H new ATOM 0 HE2 LYS A 47 8.145 21.574 -8.255 1.00 40.20 H new ATOM 0 HE3 LYS A 47 8.929 20.725 -6.937 1.00 40.20 H new ATOM 0 HZ1 LYS A 47 10.190 22.668 -7.601 1.00 13.34 H new ATOM 0 HZ2 LYS A 47 11.088 21.261 -7.912 1.00 13.34 H new ATOM 0 HZ3 LYS A 47 10.328 22.083 -9.189 1.00 13.34 H new ATOM 749 N ALA A 48 5.349 16.323 -8.840 1.00 40.30 N ATOM 750 CA ALA A 48 4.667 15.697 -7.714 1.00 62.14 C ATOM 751 C ALA A 48 5.008 16.403 -6.406 1.00 61.41 C ATOM 752 O ALA A 48 6.159 16.399 -5.967 1.00 1.44 O ATOM 753 CB ALA A 48 5.030 14.222 -7.631 1.00 31.11 C ATOM 0 H ALA A 48 5.970 15.700 -9.356 1.00 40.30 H new ATOM 0 HA ALA A 48 3.593 15.786 -7.875 1.00 62.14 H new ATOM 0 HB1 ALA A 48 4.514 13.767 -6.786 1.00 31.11 H new ATOM 0 HB2 ALA A 48 4.730 13.721 -8.552 1.00 31.11 H new ATOM 0 HB3 ALA A 48 6.107 14.119 -7.496 1.00 31.11 H new ATOM 759 N LYS A 49 4.001 17.010 -5.787 1.00 22.43 N ATOM 760 CA LYS A 49 4.193 17.720 -4.527 1.00 72.12 C ATOM 761 C LYS A 49 4.726 16.781 -3.449 1.00 50.34 C ATOM 762 O LYS A 49 5.690 17.104 -2.754 1.00 13.20 O ATOM 763 CB LYS A 49 2.875 18.346 -4.066 1.00 64.25 C ATOM 764 CG LYS A 49 2.161 19.131 -5.154 1.00 72.12 C ATOM 765 CD LYS A 49 1.154 20.106 -4.568 1.00 50.41 C ATOM 766 CE LYS A 49 1.205 21.451 -5.275 1.00 60.31 C ATOM 767 NZ LYS A 49 2.475 22.177 -4.996 1.00 71.00 N ATOM 0 H LYS A 49 3.043 17.025 -6.137 1.00 22.43 H new ATOM 0 HA LYS A 49 4.926 18.510 -4.691 1.00 72.12 H new ATOM 0 HB2 LYS A 49 2.214 17.557 -3.706 1.00 64.25 H new ATOM 0 HB3 LYS A 49 3.072 19.007 -3.222 1.00 64.25 H new ATOM 0 HG2 LYS A 49 2.893 19.676 -5.750 1.00 72.12 H new ATOM 0 HG3 LYS A 49 1.652 18.441 -5.827 1.00 72.12 H new ATOM 0 HD2 LYS A 49 0.151 19.688 -4.651 1.00 50.41 H new ATOM 0 HD3 LYS A 49 1.355 20.244 -3.506 1.00 50.41 H new ATOM 0 HE2 LYS A 49 1.101 21.300 -6.350 1.00 60.31 H new ATOM 0 HE3 LYS A 49 0.360 22.061 -4.956 1.00 60.31 H new ATOM 0 HZ1 LYS A 49 2.385 23.166 -5.306 1.00 71.00 H new ATOM 0 HZ2 LYS A 49 2.673 22.151 -3.975 1.00 71.00 H new ATOM 0 HZ3 LYS A 49 3.255 21.722 -5.512 1.00 71.00 H new ATOM 781 N TYR A 50 4.095 15.620 -3.318 1.00 33.00 N ATOM 782 CA TYR A 50 4.507 14.635 -2.324 1.00 1.44 C ATOM 783 C TYR A 50 4.388 13.219 -2.879 1.00 42.34 C ATOM 784 O TYR A 50 3.878 13.012 -3.980 1.00 5.41 O ATOM 785 CB TYR A 50 3.657 14.772 -1.059 1.00 74.11 C ATOM 786 CG TYR A 50 2.263 14.205 -1.202 1.00 3.15 C ATOM 787 CD1 TYR A 50 1.373 14.722 -2.135 1.00 63.24 C ATOM 788 CD2 TYR A 50 1.835 13.152 -0.403 1.00 21.31 C ATOM 789 CE1 TYR A 50 0.099 14.209 -2.267 1.00 1.33 C ATOM 790 CE2 TYR A 50 0.562 12.630 -0.530 1.00 25.41 C ATOM 791 CZ TYR A 50 -0.303 13.163 -1.462 1.00 54.22 C ATOM 792 OH TYR A 50 -1.571 12.646 -1.592 1.00 45.45 O ATOM 0 H TYR A 50 3.297 15.337 -3.887 1.00 33.00 H new ATOM 0 HA TYR A 50 5.552 14.821 -2.075 1.00 1.44 H new ATOM 0 HB2 TYR A 50 4.163 14.268 -0.235 1.00 74.11 H new ATOM 0 HB3 TYR A 50 3.586 15.826 -0.792 1.00 74.11 H new ATOM 0 HD1 TYR A 50 1.684 15.540 -2.768 1.00 63.24 H new ATOM 0 HD2 TYR A 50 2.509 12.734 0.330 1.00 21.31 H new ATOM 0 HE1 TYR A 50 -0.580 14.624 -2.997 1.00 1.33 H new ATOM 0 HE2 TYR A 50 0.246 11.809 0.097 1.00 25.41 H new ATOM 0 HH TYR A 50 -1.693 11.914 -0.952 1.00 45.45 H new ATOM 802 N TRP A 51 4.862 12.248 -2.108 1.00 73.31 N ATOM 803 CA TRP A 51 4.810 10.850 -2.521 1.00 32.34 C ATOM 804 C TRP A 51 3.402 10.464 -2.960 1.00 64.12 C ATOM 805 O TRP A 51 2.479 10.412 -2.146 1.00 51.41 O ATOM 806 CB TRP A 51 5.268 9.941 -1.379 1.00 74.34 C ATOM 807 CG TRP A 51 6.091 8.777 -1.840 1.00 13.15 C ATOM 808 CD1 TRP A 51 7.389 8.807 -2.264 1.00 15.02 C ATOM 809 CD2 TRP A 51 5.670 7.411 -1.925 1.00 33.44 C ATOM 810 NE1 TRP A 51 7.801 7.541 -2.607 1.00 51.31 N ATOM 811 CE2 TRP A 51 6.765 6.667 -2.408 1.00 21.22 C ATOM 812 CE3 TRP A 51 4.477 6.743 -1.638 1.00 55.25 C ATOM 813 CZ2 TRP A 51 6.699 5.291 -2.610 1.00 43.30 C ATOM 814 CZ3 TRP A 51 4.412 5.378 -1.840 1.00 74.31 C ATOM 815 CH2 TRP A 51 5.518 4.663 -2.322 1.00 22.11 C ATOM 0 H TRP A 51 5.287 12.402 -1.194 1.00 73.31 H new ATOM 0 HA TRP A 51 5.483 10.723 -3.369 1.00 32.34 H new ATOM 0 HB2 TRP A 51 5.849 10.528 -0.667 1.00 74.34 H new ATOM 0 HB3 TRP A 51 4.393 9.570 -0.846 1.00 74.34 H new ATOM 0 HD1 TRP A 51 8.002 9.695 -2.321 1.00 15.02 H new ATOM 0 HE1 TRP A 51 8.728 7.293 -2.953 1.00 51.31 H new ATOM 0 HE3 TRP A 51 3.620 7.284 -1.265 1.00 55.25 H new ATOM 0 HZ2 TRP A 51 7.550 4.739 -2.981 1.00 43.30 H new ATOM 0 HZ3 TRP A 51 3.494 4.852 -1.623 1.00 74.31 H new ATOM 0 HH2 TRP A 51 5.436 3.596 -2.469 1.00 22.11 H new ATOM 826 N THR A 52 3.242 10.194 -4.252 1.00 21.32 N ATOM 827 CA THR A 52 1.945 9.814 -4.799 1.00 31.42 C ATOM 828 C THR A 52 2.100 9.118 -6.146 1.00 5.23 C ATOM 829 O THR A 52 3.079 9.333 -6.859 1.00 51.24 O ATOM 830 CB THR A 52 1.026 11.039 -4.968 1.00 33.43 C ATOM 831 OG1 THR A 52 1.063 11.847 -3.786 1.00 54.02 O ATOM 832 CG2 THR A 52 -0.405 10.606 -5.248 1.00 65.23 C ATOM 0 H THR A 52 3.995 10.231 -4.939 1.00 21.32 H new ATOM 0 HA THR A 52 1.491 9.125 -4.087 1.00 31.42 H new ATOM 0 HB THR A 52 1.386 11.621 -5.816 1.00 33.43 H new ATOM 0 HG1 THR A 52 0.312 12.477 -3.797 1.00 54.02 H new ATOM 0 HG21 THR A 52 -1.036 11.487 -5.364 1.00 65.23 H new ATOM 0 HG22 THR A 52 -0.434 10.016 -6.164 1.00 65.23 H new ATOM 0 HG23 THR A 52 -0.772 10.004 -4.417 1.00 65.23 H new ATOM 840 N THR A 53 1.124 8.282 -6.490 1.00 24.52 N ATOM 841 CA THR A 53 1.152 7.554 -7.752 1.00 65.10 C ATOM 842 C THR A 53 -0.161 7.718 -8.510 1.00 75.21 C ATOM 843 O THR A 53 -1.188 7.167 -8.117 1.00 24.14 O ATOM 844 CB THR A 53 1.419 6.054 -7.529 1.00 3.43 C ATOM 845 OG1 THR A 53 0.310 5.455 -6.849 1.00 14.22 O ATOM 846 CG2 THR A 53 2.689 5.845 -6.719 1.00 55.11 C ATOM 0 H THR A 53 0.305 8.093 -5.912 1.00 24.52 H new ATOM 0 HA THR A 53 1.965 7.976 -8.343 1.00 65.10 H new ATOM 0 HB THR A 53 1.546 5.582 -8.503 1.00 3.43 H new ATOM 0 HG1 THR A 53 -0.496 5.991 -7.002 1.00 14.22 H new ATOM 0 HG21 THR A 53 2.857 4.778 -6.574 1.00 55.11 H new ATOM 0 HG22 THR A 53 3.536 6.276 -7.253 1.00 55.11 H new ATOM 0 HG23 THR A 53 2.586 6.331 -5.749 1.00 55.11 H new ATOM 854 N SER A 54 -0.118 8.479 -9.599 1.00 13.30 N ATOM 855 CA SER A 54 -1.305 8.717 -10.412 1.00 25.22 C ATOM 856 C SER A 54 -0.989 9.652 -11.575 1.00 63.42 C ATOM 857 O SER A 54 -0.099 10.500 -11.499 1.00 3.40 O ATOM 858 CB SER A 54 -2.424 9.313 -9.554 1.00 15.14 C ATOM 859 OG SER A 54 -3.143 10.302 -10.270 1.00 22.41 O ATOM 0 H SER A 54 0.726 8.941 -9.939 1.00 13.30 H new ATOM 0 HA SER A 54 -1.636 7.761 -10.817 1.00 25.22 H new ATOM 0 HB2 SER A 54 -3.104 8.522 -9.237 1.00 15.14 H new ATOM 0 HB3 SER A 54 -2.000 9.750 -8.650 1.00 15.14 H new ATOM 0 HG SER A 54 -3.853 10.666 -9.701 1.00 22.41 H new ATOM 865 N PRO A 55 -1.734 9.495 -12.679 1.00 13.23 N ATOM 866 CA PRO A 55 -1.553 10.315 -13.880 1.00 33.10 C ATOM 867 C PRO A 55 -1.996 11.759 -13.669 1.00 34.43 C ATOM 868 O PRO A 55 -2.852 12.055 -12.836 1.00 12.24 O ATOM 869 CB PRO A 55 -2.445 9.628 -14.917 1.00 3.22 C ATOM 870 CG PRO A 55 -3.487 8.927 -14.115 1.00 34.24 C ATOM 871 CD PRO A 55 -2.812 8.504 -12.839 1.00 52.20 C ATOM 0 HA PRO A 55 -0.506 10.380 -14.175 1.00 33.10 H new ATOM 0 HB2 PRO A 55 -2.891 10.353 -15.598 1.00 3.22 H new ATOM 0 HB3 PRO A 55 -1.876 8.926 -15.526 1.00 3.22 H new ATOM 0 HG2 PRO A 55 -4.331 9.586 -13.910 1.00 34.24 H new ATOM 0 HG3 PRO A 55 -3.879 8.064 -14.654 1.00 34.24 H new ATOM 0 HD2 PRO A 55 -3.502 8.520 -11.995 1.00 52.20 H new ATOM 0 HD3 PRO A 55 -2.419 7.490 -12.909 1.00 52.20 H new ATOM 879 N PRO A 56 -1.400 12.680 -14.440 1.00 43.30 N ATOM 880 CA PRO A 56 -1.718 14.108 -14.356 1.00 42.40 C ATOM 881 C PRO A 56 -3.113 14.424 -14.887 1.00 24.34 C ATOM 882 O PRO A 56 -3.509 13.938 -15.946 1.00 23.11 O ATOM 883 CB PRO A 56 -0.651 14.763 -15.237 1.00 11.31 C ATOM 884 CG PRO A 56 -0.251 13.699 -16.200 1.00 53.11 C ATOM 885 CD PRO A 56 -0.370 12.398 -15.454 1.00 45.32 C ATOM 0 HA PRO A 56 -1.718 14.465 -13.326 1.00 42.40 H new ATOM 0 HB2 PRO A 56 -1.046 15.637 -15.754 1.00 11.31 H new ATOM 0 HB3 PRO A 56 0.199 15.101 -14.644 1.00 11.31 H new ATOM 0 HG2 PRO A 56 -0.896 13.705 -17.079 1.00 53.11 H new ATOM 0 HG3 PRO A 56 0.769 13.855 -16.552 1.00 53.11 H new ATOM 0 HD2 PRO A 56 -0.668 11.582 -16.113 1.00 45.32 H new ATOM 0 HD3 PRO A 56 0.576 12.109 -14.996 1.00 45.32 H new ATOM 893 N SER A 57 -3.854 15.239 -14.143 1.00 61.31 N ATOM 894 CA SER A 57 -5.205 15.617 -14.537 1.00 2.32 C ATOM 895 C SER A 57 -5.837 16.538 -13.497 1.00 0.34 C ATOM 896 O SER A 57 -6.013 17.733 -13.735 1.00 62.31 O ATOM 897 CB SER A 57 -6.072 14.370 -14.724 1.00 34.31 C ATOM 898 OG SER A 57 -5.749 13.377 -13.766 1.00 21.14 O ATOM 0 H SER A 57 -3.541 15.650 -13.264 1.00 61.31 H new ATOM 0 HA SER A 57 -5.144 16.154 -15.483 1.00 2.32 H new ATOM 0 HB2 SER A 57 -7.125 14.638 -14.634 1.00 34.31 H new ATOM 0 HB3 SER A 57 -5.929 13.971 -15.728 1.00 34.31 H new ATOM 0 HG SER A 57 -6.317 12.591 -13.905 1.00 21.14 H new ATOM 904 N ASP A 58 -6.178 15.973 -12.345 1.00 34.44 N ATOM 905 CA ASP A 58 -6.790 16.740 -11.267 1.00 45.11 C ATOM 906 C ASP A 58 -6.236 16.312 -9.912 1.00 3.31 C ATOM 907 O ASP A 58 -6.410 15.167 -9.494 1.00 31.14 O ATOM 908 CB ASP A 58 -8.309 16.570 -11.289 1.00 12.14 C ATOM 909 CG ASP A 58 -9.030 17.839 -11.700 1.00 75.42 C ATOM 910 OD1 ASP A 58 -8.767 18.334 -12.815 1.00 53.25 O ATOM 911 OD2 ASP A 58 -9.854 18.338 -10.905 1.00 55.42 O ATOM 0 H ASP A 58 -6.041 14.985 -12.133 1.00 34.44 H new ATOM 0 HA ASP A 58 -6.549 17.792 -11.421 1.00 45.11 H new ATOM 0 HB2 ASP A 58 -8.571 15.767 -11.978 1.00 12.14 H new ATOM 0 HB3 ASP A 58 -8.652 16.266 -10.300 1.00 12.14 H new ATOM 916 N ASP A 59 -5.569 17.238 -9.231 1.00 10.14 N ATOM 917 CA ASP A 59 -4.990 16.955 -7.923 1.00 23.05 C ATOM 918 C ASP A 59 -5.741 17.700 -6.824 1.00 42.51 C ATOM 919 O ASP A 59 -5.328 18.766 -6.368 1.00 42.14 O ATOM 920 CB ASP A 59 -3.512 17.346 -7.901 1.00 40.23 C ATOM 921 CG ASP A 59 -3.209 18.517 -8.815 1.00 33.52 C ATOM 922 OD1 ASP A 59 -2.949 18.283 -10.014 1.00 14.22 O ATOM 923 OD2 ASP A 59 -3.232 19.668 -8.331 1.00 74.22 O ATOM 0 H ASP A 59 -5.416 18.190 -9.563 1.00 10.14 H new ATOM 0 HA ASP A 59 -5.078 15.884 -7.738 1.00 23.05 H new ATOM 0 HB2 ASP A 59 -3.222 17.600 -6.882 1.00 40.23 H new ATOM 0 HB3 ASP A 59 -2.908 16.489 -8.200 1.00 40.23 H new ATOM 928 N PRO A 60 -6.874 17.128 -6.388 1.00 21.25 N ATOM 929 CA PRO A 60 -7.707 17.720 -5.338 1.00 23.01 C ATOM 930 C PRO A 60 -7.038 17.668 -3.968 1.00 42.43 C ATOM 931 O PRO A 60 -7.504 18.294 -3.016 1.00 63.13 O ATOM 932 CB PRO A 60 -8.966 16.850 -5.351 1.00 1.41 C ATOM 933 CG PRO A 60 -8.515 15.540 -5.900 1.00 23.14 C ATOM 934 CD PRO A 60 -7.427 15.857 -6.887 1.00 33.51 C ATOM 0 HA PRO A 60 -7.901 18.777 -5.520 1.00 23.01 H new ATOM 0 HB2 PRO A 60 -9.380 16.738 -4.349 1.00 1.41 H new ATOM 0 HB3 PRO A 60 -9.746 17.292 -5.971 1.00 1.41 H new ATOM 0 HG2 PRO A 60 -8.145 14.891 -5.106 1.00 23.14 H new ATOM 0 HG3 PRO A 60 -9.339 15.015 -6.383 1.00 23.14 H new ATOM 0 HD2 PRO A 60 -6.670 15.073 -6.916 1.00 33.51 H new ATOM 0 HD3 PRO A 60 -7.819 15.959 -7.899 1.00 33.51 H new ATOM 942 N TYR A 61 -5.945 16.920 -3.878 1.00 63.40 N ATOM 943 CA TYR A 61 -5.213 16.785 -2.624 1.00 62.53 C ATOM 944 C TYR A 61 -3.837 17.436 -2.724 1.00 71.33 C ATOM 945 O TYR A 61 -3.094 17.499 -1.745 1.00 32.11 O ATOM 946 CB TYR A 61 -5.065 15.310 -2.250 1.00 11.35 C ATOM 947 CG TYR A 61 -5.170 14.373 -3.433 1.00 61.21 C ATOM 948 CD1 TYR A 61 -4.095 14.185 -4.292 1.00 32.23 C ATOM 949 CD2 TYR A 61 -6.344 13.676 -3.690 1.00 30.34 C ATOM 950 CE1 TYR A 61 -4.187 13.330 -5.373 1.00 54.25 C ATOM 951 CE2 TYR A 61 -6.444 12.818 -4.767 1.00 51.44 C ATOM 952 CZ TYR A 61 -5.364 12.648 -5.607 1.00 64.33 C ATOM 953 OH TYR A 61 -5.458 11.796 -6.683 1.00 61.12 O ATOM 0 H TYR A 61 -5.546 16.398 -4.658 1.00 63.40 H new ATOM 0 HA TYR A 61 -5.781 17.294 -1.846 1.00 62.53 H new ATOM 0 HB2 TYR A 61 -4.101 15.162 -1.764 1.00 11.35 H new ATOM 0 HB3 TYR A 61 -5.833 15.050 -1.521 1.00 11.35 H new ATOM 0 HD1 TYR A 61 -3.172 14.716 -4.112 1.00 32.23 H new ATOM 0 HD2 TYR A 61 -7.193 13.808 -3.036 1.00 30.34 H new ATOM 0 HE1 TYR A 61 -3.342 13.196 -6.032 1.00 54.25 H new ATOM 0 HE2 TYR A 61 -7.364 12.283 -4.951 1.00 51.44 H new ATOM 0 HH TYR A 61 -6.352 11.394 -6.705 1.00 61.12 H new ATOM 963 N GLY A 62 -3.504 17.922 -3.916 1.00 75.10 N ATOM 964 CA GLY A 62 -2.219 18.562 -4.124 1.00 22.44 C ATOM 965 C GLY A 62 -1.095 17.561 -4.306 1.00 61.33 C ATOM 966 O GLY A 62 -0.056 17.658 -3.653 1.00 71.12 O ATOM 0 H GLY A 62 -4.102 17.884 -4.741 1.00 75.10 H new ATOM 0 HA2 GLY A 62 -2.275 19.205 -5.003 1.00 22.44 H new ATOM 0 HA3 GLY A 62 -1.995 19.205 -3.273 1.00 22.44 H new ATOM 970 N SER A 63 -1.303 16.597 -5.196 1.00 34.20 N ATOM 971 CA SER A 63 -0.301 15.570 -5.459 1.00 11.14 C ATOM 972 C SER A 63 0.601 15.976 -6.621 1.00 65.30 C ATOM 973 O SER A 63 1.617 15.334 -6.886 1.00 33.14 O ATOM 974 CB SER A 63 -0.978 14.233 -5.768 1.00 62.11 C ATOM 975 OG SER A 63 -0.069 13.327 -6.368 1.00 20.33 O ATOM 0 H SER A 63 -2.156 16.505 -5.748 1.00 34.20 H new ATOM 0 HA SER A 63 0.313 15.460 -4.565 1.00 11.14 H new ATOM 0 HB2 SER A 63 -1.373 13.801 -4.849 1.00 62.11 H new ATOM 0 HB3 SER A 63 -1.826 14.396 -6.433 1.00 62.11 H new ATOM 0 HG SER A 63 0.831 13.716 -6.365 1.00 20.33 H new ATOM 981 N TRP A 64 0.222 17.046 -7.310 1.00 44.50 N ATOM 982 CA TRP A 64 0.996 17.539 -8.444 1.00 10.50 C ATOM 983 C TRP A 64 1.069 19.061 -8.432 1.00 64.21 C ATOM 984 O TRP A 64 0.258 19.725 -7.787 1.00 70.44 O ATOM 985 CB TRP A 64 0.379 17.056 -9.757 1.00 0.32 C ATOM 986 CG TRP A 64 0.757 15.648 -10.109 1.00 42.41 C ATOM 987 CD1 TRP A 64 -0.029 14.537 -9.997 1.00 11.32 C ATOM 988 CD2 TRP A 64 2.014 15.203 -10.627 1.00 22.22 C ATOM 989 NE1 TRP A 64 0.665 13.426 -10.414 1.00 61.14 N ATOM 990 CE2 TRP A 64 1.921 13.809 -10.807 1.00 60.21 C ATOM 991 CE3 TRP A 64 3.210 15.846 -10.959 1.00 20.03 C ATOM 992 CZ2 TRP A 64 2.978 13.050 -11.302 1.00 61.22 C ATOM 993 CZ3 TRP A 64 4.258 15.092 -11.450 1.00 11.15 C ATOM 994 CH2 TRP A 64 4.137 13.705 -11.618 1.00 44.03 C ATOM 0 H TRP A 64 -0.616 17.589 -7.104 1.00 44.50 H new ATOM 0 HA TRP A 64 2.009 17.145 -8.360 1.00 10.50 H new ATOM 0 HB2 TRP A 64 -0.706 17.127 -9.688 1.00 0.32 H new ATOM 0 HB3 TRP A 64 0.691 17.721 -10.563 1.00 0.32 H new ATOM 0 HD1 TRP A 64 -1.046 14.532 -9.634 1.00 11.32 H new ATOM 0 HE1 TRP A 64 0.304 12.472 -10.429 1.00 61.14 H new ATOM 0 HE3 TRP A 64 3.313 16.914 -10.834 1.00 20.03 H new ATOM 0 HZ2 TRP A 64 2.886 11.982 -11.432 1.00 61.22 H new ATOM 0 HZ3 TRP A 64 5.187 15.579 -11.709 1.00 11.15 H new ATOM 0 HH2 TRP A 64 4.975 13.143 -12.004 1.00 44.03 H new ATOM 1005 N GLU A 65 2.045 19.609 -9.150 1.00 14.41 N ATOM 1006 CA GLU A 65 2.222 21.054 -9.221 1.00 34.12 C ATOM 1007 C GLU A 65 2.759 21.470 -10.587 1.00 51.45 C ATOM 1008 O GLU A 65 3.930 21.254 -10.899 1.00 63.53 O ATOM 1009 CB GLU A 65 3.175 21.527 -8.121 1.00 61.12 C ATOM 1010 CG GLU A 65 3.148 23.030 -7.898 1.00 24.25 C ATOM 1011 CD GLU A 65 4.311 23.515 -7.053 1.00 44.31 C ATOM 1012 OE1 GLU A 65 5.435 23.008 -7.244 1.00 1.13 O ATOM 1013 OE2 GLU A 65 4.095 24.403 -6.202 1.00 4.33 O ATOM 0 H GLU A 65 2.725 19.074 -9.690 1.00 14.41 H new ATOM 0 HA GLU A 65 1.248 21.521 -9.075 1.00 34.12 H new ATOM 0 HB2 GLU A 65 2.918 21.025 -7.188 1.00 61.12 H new ATOM 0 HB3 GLU A 65 4.190 21.224 -8.376 1.00 61.12 H new ATOM 0 HG2 GLU A 65 3.168 23.537 -8.863 1.00 24.25 H new ATOM 0 HG3 GLU A 65 2.211 23.305 -7.413 1.00 24.25 H new ATOM 1020 N TYR A 66 1.893 22.067 -11.399 1.00 1.22 N ATOM 1021 CA TYR A 66 2.277 22.510 -12.734 1.00 71.15 C ATOM 1022 C TYR A 66 3.285 23.654 -12.659 1.00 0.23 C ATOM 1023 O TYR A 66 2.957 24.759 -12.226 1.00 11.32 O ATOM 1024 CB TYR A 66 1.043 22.954 -13.522 1.00 64.25 C ATOM 1025 CG TYR A 66 1.373 23.747 -14.767 1.00 24.01 C ATOM 1026 CD1 TYR A 66 1.507 25.129 -14.718 1.00 21.41 C ATOM 1027 CD2 TYR A 66 1.549 23.115 -15.991 1.00 20.22 C ATOM 1028 CE1 TYR A 66 1.807 25.859 -15.851 1.00 54.40 C ATOM 1029 CE2 TYR A 66 1.850 23.836 -17.130 1.00 61.11 C ATOM 1030 CZ TYR A 66 1.978 25.207 -17.055 1.00 41.35 C ATOM 1031 OH TYR A 66 2.277 25.930 -18.189 1.00 33.42 O ATOM 0 H TYR A 66 0.920 22.255 -11.156 1.00 1.22 H new ATOM 0 HA TYR A 66 2.745 21.670 -13.247 1.00 71.15 H new ATOM 0 HB2 TYR A 66 0.466 22.073 -13.804 1.00 64.25 H new ATOM 0 HB3 TYR A 66 0.407 23.558 -12.875 1.00 64.25 H new ATOM 0 HD1 TYR A 66 1.374 25.642 -13.777 1.00 21.41 H new ATOM 0 HD2 TYR A 66 1.449 22.041 -16.053 1.00 20.22 H new ATOM 0 HE1 TYR A 66 1.907 26.933 -15.795 1.00 54.40 H new ATOM 0 HE2 TYR A 66 1.984 23.329 -18.074 1.00 61.11 H new ATOM 0 HH TYR A 66 1.832 25.525 -18.962 1.00 33.42 H new ATOM 1041 N LEU A 67 4.513 23.379 -13.084 1.00 62.52 N ATOM 1042 CA LEU A 67 5.571 24.384 -13.066 1.00 3.21 C ATOM 1043 C LEU A 67 5.656 25.107 -14.406 1.00 63.13 C ATOM 1044 O LEU A 67 6.112 26.248 -14.479 1.00 72.51 O ATOM 1045 CB LEU A 67 6.915 23.732 -12.739 1.00 71.51 C ATOM 1046 CG LEU A 67 6.912 22.730 -11.583 1.00 64.11 C ATOM 1047 CD1 LEU A 67 8.208 21.934 -11.563 1.00 24.43 C ATOM 1048 CD2 LEU A 67 6.703 23.448 -10.258 1.00 22.34 C ATOM 0 H LEU A 67 4.801 22.470 -13.445 1.00 62.52 H new ATOM 0 HA LEU A 67 5.332 25.115 -12.294 1.00 3.21 H new ATOM 0 HB2 LEU A 67 7.277 23.224 -13.633 1.00 71.51 H new ATOM 0 HB3 LEU A 67 7.632 24.520 -12.508 1.00 71.51 H new ATOM 0 HG LEU A 67 6.086 22.034 -11.731 1.00 64.11 H new ATOM 0 HD11 LEU A 67 8.188 21.226 -10.734 1.00 24.43 H new ATOM 0 HD12 LEU A 67 8.316 21.390 -12.502 1.00 24.43 H new ATOM 0 HD13 LEU A 67 9.051 22.614 -11.439 1.00 24.43 H new ATOM 0 HD21 LEU A 67 6.703 22.721 -9.446 1.00 22.34 H new ATOM 0 HD22 LEU A 67 7.508 24.166 -10.102 1.00 22.34 H new ATOM 0 HD23 LEU A 67 5.747 23.972 -10.275 1.00 22.34 H new ATOM 1060 N GLY A 68 5.213 24.437 -15.464 1.00 42.34 N ATOM 1061 CA GLY A 68 5.247 25.033 -16.787 1.00 42.43 C ATOM 1062 C GLY A 68 4.996 24.020 -17.887 1.00 32.54 C ATOM 1063 O GLY A 68 4.568 22.898 -17.618 1.00 12.13 O ATOM 0 H GLY A 68 4.831 23.492 -15.429 1.00 42.34 H new ATOM 0 HA2 GLY A 68 4.497 25.822 -16.846 1.00 42.43 H new ATOM 0 HA3 GLY A 68 6.217 25.503 -16.945 1.00 42.43 H new ATOM 1067 N GLU A 69 5.262 24.417 -19.127 1.00 14.44 N ATOM 1068 CA GLU A 69 5.059 23.534 -20.270 1.00 50.30 C ATOM 1069 C GLU A 69 6.386 22.953 -20.751 1.00 25.12 C ATOM 1070 O GLU A 69 7.450 23.520 -20.503 1.00 3.12 O ATOM 1071 CB GLU A 69 4.378 24.290 -21.412 1.00 44.45 C ATOM 1072 CG GLU A 69 3.130 23.602 -21.940 1.00 75.41 C ATOM 1073 CD GLU A 69 1.861 24.370 -21.625 1.00 75.55 C ATOM 1074 OE1 GLU A 69 1.847 25.103 -20.614 1.00 53.51 O ATOM 1075 OE2 GLU A 69 0.884 24.238 -22.390 1.00 42.12 O ATOM 0 H GLU A 69 5.618 25.343 -19.366 1.00 14.44 H new ATOM 0 HA GLU A 69 4.416 22.713 -19.953 1.00 50.30 H new ATOM 0 HB2 GLU A 69 4.113 25.290 -21.067 1.00 44.45 H new ATOM 0 HB3 GLU A 69 5.088 24.413 -22.230 1.00 44.45 H new ATOM 0 HG2 GLU A 69 3.217 23.479 -23.020 1.00 75.41 H new ATOM 0 HG3 GLU A 69 3.061 22.603 -21.510 1.00 75.41 H new ATOM 1082 N ALA A 70 6.314 21.819 -21.439 1.00 14.34 N ATOM 1083 CA ALA A 70 7.508 21.161 -21.955 1.00 12.52 C ATOM 1084 C ALA A 70 8.372 22.136 -22.748 1.00 24.40 C ATOM 1085 O ALA A 70 9.586 22.200 -22.555 1.00 34.20 O ATOM 1086 CB ALA A 70 7.122 19.971 -22.822 1.00 44.12 C ATOM 0 H ALA A 70 5.441 21.336 -21.652 1.00 14.34 H new ATOM 0 HA ALA A 70 8.092 20.805 -21.106 1.00 12.52 H new ATOM 0 HB1 ALA A 70 8.023 19.489 -23.201 1.00 44.12 H new ATOM 0 HB2 ALA A 70 6.551 19.257 -22.227 1.00 44.12 H new ATOM 0 HB3 ALA A 70 6.514 20.313 -23.660 1.00 44.12 H new