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 Single : A 27 TYR OH : rot 30:sc= -0.594 USER MOD Single : A 31 LYS NZ :NH3+ -156:sc= -0.0255 (180deg=-0.349) USER MOD Single : A 33 TYR OH : rot 127:sc= 1.64 USER MOD Single : A 34 ASN : amide:sc= -1.06 X(o=-1.1,f=-1.3) 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= -0.713 K(o=-0.71,f=-1.6) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 30:sc= -0.18 USER MOD Single : A 47 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00568) 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 -31:sc= 0.257 USER MOD Single : A 53 THR OG1 : rot -80:sc= 1.33 USER MOD Single : A 54 SER OG : rot 65:sc= 0.21 USER MOD Single : A 57 SER OG : rot 63:sc= 0.317 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 75:sc= 0.196 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 5.403 10.793 -18.778 1.00 61.31 N ATOM 409 CA TYR A 27 4.711 10.199 -17.641 1.00 42.30 C ATOM 410 C TYR A 27 4.661 8.679 -17.768 1.00 24.02 C ATOM 411 O TYR A 27 4.062 8.143 -18.699 1.00 72.03 O ATOM 412 CB TYR A 27 3.292 10.759 -17.533 1.00 22.02 C ATOM 413 CG TYR A 27 2.380 9.936 -16.652 1.00 31.53 C ATOM 414 CD1 TYR A 27 2.730 9.642 -15.339 1.00 14.12 C ATOM 415 CD2 TYR A 27 1.170 9.451 -17.131 1.00 21.13 C ATOM 416 CE1 TYR A 27 1.902 8.888 -14.530 1.00 42.32 C ATOM 417 CE2 TYR A 27 0.333 8.698 -16.329 1.00 22.43 C ATOM 418 CZ TYR A 27 0.704 8.420 -15.029 1.00 12.14 C ATOM 419 OH TYR A 27 -0.125 7.670 -14.227 1.00 62.41 O ATOM 0 HA TYR A 27 5.265 10.452 -16.737 1.00 42.30 H new ATOM 0 HB2 TYR A 27 3.341 11.775 -17.142 1.00 22.02 H new ATOM 0 HB3 TYR A 27 2.859 10.822 -18.531 1.00 22.02 H new ATOM 0 HD1 TYR A 27 3.666 10.010 -14.944 1.00 14.12 H new ATOM 0 HD2 TYR A 27 0.878 9.666 -18.148 1.00 21.13 H new ATOM 0 HE1 TYR A 27 2.191 8.666 -13.513 1.00 42.32 H new ATOM 0 HE2 TYR A 27 -0.605 8.330 -16.717 1.00 22.43 H new ATOM 0 HH TYR A 27 -0.007 7.939 -13.292 1.00 62.41 H new ATOM 429 N GLU A 28 5.294 7.993 -16.822 1.00 31.14 N ATOM 430 CA GLU A 28 5.323 6.535 -16.826 1.00 12.44 C ATOM 431 C GLU A 28 4.364 5.969 -15.782 1.00 32.12 C ATOM 432 O GLU A 28 4.672 5.901 -14.593 1.00 24.34 O ATOM 433 CB GLU A 28 6.742 6.030 -16.559 1.00 14.04 C ATOM 434 CG GLU A 28 7.103 4.782 -17.348 1.00 42.35 C ATOM 435 CD GLU A 28 8.064 3.877 -16.602 1.00 52.42 C ATOM 436 OE1 GLU A 28 8.981 4.404 -15.938 1.00 44.20 O ATOM 437 OE2 GLU A 28 7.898 2.642 -16.683 1.00 61.33 O ATOM 0 H GLU A 28 5.793 8.423 -16.043 1.00 31.14 H new ATOM 0 HA GLU A 28 5.003 6.193 -17.811 1.00 12.44 H new ATOM 0 HB2 GLU A 28 7.452 6.821 -16.802 1.00 14.04 H new ATOM 0 HB3 GLU A 28 6.850 5.821 -15.495 1.00 14.04 H new ATOM 0 HG2 GLU A 28 6.194 4.228 -17.580 1.00 42.35 H new ATOM 0 HG3 GLU A 28 7.549 5.074 -18.299 1.00 42.35 H new ATOM 444 N PRO A 29 3.173 5.551 -16.238 1.00 24.50 N ATOM 445 CA PRO A 29 2.146 4.984 -15.361 1.00 4.34 C ATOM 446 C PRO A 29 2.533 3.608 -14.827 1.00 62.33 C ATOM 447 O PRO A 29 2.898 2.716 -15.591 1.00 42.21 O ATOM 448 CB PRO A 29 0.920 4.878 -16.272 1.00 73.42 C ATOM 449 CG PRO A 29 1.480 4.779 -17.648 1.00 44.55 C ATOM 450 CD PRO A 29 2.739 5.602 -17.644 1.00 52.10 C ATOM 0 HA PRO A 29 1.984 5.597 -14.475 1.00 4.34 H new ATOM 0 HB2 PRO A 29 0.318 4.004 -16.026 1.00 73.42 H new ATOM 0 HB3 PRO A 29 0.274 5.750 -16.169 1.00 73.42 H new ATOM 0 HG2 PRO A 29 1.693 3.742 -17.909 1.00 44.55 H new ATOM 0 HG3 PRO A 29 0.771 5.154 -18.386 1.00 44.55 H new ATOM 0 HD2 PRO A 29 3.493 5.187 -18.313 1.00 52.10 H new ATOM 0 HD3 PRO A 29 2.552 6.625 -17.970 1.00 52.10 H new ATOM 458 N GLY A 30 2.451 3.445 -13.510 1.00 51.53 N ATOM 459 CA GLY A 30 2.796 2.175 -12.897 1.00 54.41 C ATOM 460 C GLY A 30 4.146 2.212 -12.209 1.00 12.34 C ATOM 461 O GLY A 30 4.779 1.174 -12.010 1.00 1.33 O ATOM 0 H GLY A 30 2.152 4.169 -12.857 1.00 51.53 H new ATOM 0 HA2 GLY A 30 2.029 1.905 -12.171 1.00 54.41 H new ATOM 0 HA3 GLY A 30 2.801 1.396 -13.660 1.00 54.41 H new ATOM 465 N LYS A 31 4.591 3.410 -11.846 1.00 23.05 N ATOM 466 CA LYS A 31 5.874 3.579 -11.175 1.00 54.13 C ATOM 467 C LYS A 31 5.811 4.710 -10.155 1.00 5.25 C ATOM 468 O LYS A 31 5.432 5.834 -10.483 1.00 1.34 O ATOM 469 CB LYS A 31 6.974 3.864 -12.200 1.00 62.43 C ATOM 470 CG LYS A 31 8.216 4.500 -11.599 1.00 52.01 C ATOM 471 CD LYS A 31 9.368 4.520 -12.589 1.00 15.13 C ATOM 472 CE LYS A 31 10.651 3.997 -11.962 1.00 31.52 C ATOM 473 NZ LYS A 31 11.002 4.740 -10.719 1.00 70.42 N ATOM 0 H LYS A 31 4.081 4.279 -12.006 1.00 23.05 H new ATOM 0 HA LYS A 31 6.105 2.653 -10.649 1.00 54.13 H new ATOM 0 HB2 LYS A 31 7.254 2.931 -12.689 1.00 62.43 H new ATOM 0 HB3 LYS A 31 6.577 4.522 -12.973 1.00 62.43 H new ATOM 0 HG2 LYS A 31 7.988 5.518 -11.284 1.00 52.01 H new ATOM 0 HG3 LYS A 31 8.512 3.949 -10.706 1.00 52.01 H new ATOM 0 HD2 LYS A 31 9.113 3.913 -13.458 1.00 15.13 H new ATOM 0 HD3 LYS A 31 9.525 5.538 -12.946 1.00 15.13 H new ATOM 0 HE2 LYS A 31 10.538 2.937 -11.732 1.00 31.52 H new ATOM 0 HE3 LYS A 31 11.467 4.082 -12.679 1.00 31.52 H new ATOM 0 HZ1 LYS A 31 12.025 4.663 -10.546 1.00 70.42 H new ATOM 0 HZ2 LYS A 31 10.743 5.741 -10.828 1.00 70.42 H new ATOM 0 HZ3 LYS A 31 10.483 4.334 -9.914 1.00 70.42 H new ATOM 487 N GLU A 32 6.184 4.406 -8.915 1.00 50.42 N ATOM 488 CA GLU A 32 6.169 5.399 -7.847 1.00 14.43 C ATOM 489 C GLU A 32 6.829 6.697 -8.302 1.00 11.23 C ATOM 490 O GLU A 32 7.572 6.718 -9.284 1.00 1.35 O ATOM 491 CB GLU A 32 6.882 4.858 -6.607 1.00 73.41 C ATOM 492 CG GLU A 32 5.995 4.787 -5.377 1.00 21.54 C ATOM 493 CD GLU A 32 5.391 6.130 -5.015 1.00 31.45 C ATOM 494 OE1 GLU A 32 6.149 7.121 -4.944 1.00 13.34 O ATOM 495 OE2 GLU A 32 4.163 6.190 -4.802 1.00 51.52 O ATOM 0 H GLU A 32 6.500 3.480 -8.626 1.00 50.42 H new ATOM 0 HA GLU A 32 5.129 5.609 -7.596 1.00 14.43 H new ATOM 0 HB2 GLU A 32 7.266 3.862 -6.825 1.00 73.41 H new ATOM 0 HB3 GLU A 32 7.742 5.491 -6.388 1.00 73.41 H new ATOM 0 HG2 GLU A 32 5.195 4.068 -5.552 1.00 21.54 H new ATOM 0 HG3 GLU A 32 6.578 4.416 -4.534 1.00 21.54 H new ATOM 502 N TYR A 33 6.553 7.778 -7.583 1.00 24.53 N ATOM 503 CA TYR A 33 7.117 9.082 -7.912 1.00 54.30 C ATOM 504 C TYR A 33 7.447 9.869 -6.648 1.00 20.12 C ATOM 505 O TYR A 33 6.558 10.225 -5.876 1.00 31.35 O ATOM 506 CB TYR A 33 6.141 9.877 -8.781 1.00 74.24 C ATOM 507 CG TYR A 33 6.086 9.405 -10.217 1.00 71.23 C ATOM 508 CD1 TYR A 33 7.126 9.676 -11.099 1.00 2.44 C ATOM 509 CD2 TYR A 33 4.995 8.689 -10.692 1.00 14.22 C ATOM 510 CE1 TYR A 33 7.079 9.247 -12.411 1.00 63.22 C ATOM 511 CE2 TYR A 33 4.940 8.255 -12.002 1.00 45.14 C ATOM 512 CZ TYR A 33 5.985 8.537 -12.858 1.00 42.14 C ATOM 513 OH TYR A 33 5.933 8.108 -14.164 1.00 61.45 O ATOM 0 H TYR A 33 5.941 7.778 -6.767 1.00 24.53 H new ATOM 0 HA TYR A 33 8.041 8.920 -8.468 1.00 54.30 H new ATOM 0 HB2 TYR A 33 5.143 9.810 -8.347 1.00 74.24 H new ATOM 0 HB3 TYR A 33 6.426 10.929 -8.764 1.00 74.24 H new ATOM 0 HD1 TYR A 33 7.985 10.231 -10.752 1.00 2.44 H new ATOM 0 HD2 TYR A 33 4.175 8.468 -10.025 1.00 14.22 H new ATOM 0 HE1 TYR A 33 7.895 9.467 -13.083 1.00 63.22 H new ATOM 0 HE2 TYR A 33 4.084 7.698 -12.354 1.00 45.14 H new ATOM 0 HH TYR A 33 5.748 7.146 -14.185 1.00 61.45 H new ATOM 523 N ASN A 34 8.733 10.137 -6.445 1.00 21.23 N ATOM 524 CA ASN A 34 9.183 10.882 -5.274 1.00 53.44 C ATOM 525 C ASN A 34 9.058 12.385 -5.505 1.00 55.03 C ATOM 526 O ASN A 34 8.829 12.832 -6.629 1.00 63.42 O ATOM 527 CB ASN A 34 10.633 10.524 -4.942 1.00 40.12 C ATOM 528 CG ASN A 34 10.733 9.400 -3.929 1.00 52.41 C ATOM 529 OD1 ASN A 34 10.889 9.640 -2.732 1.00 22.03 O ATOM 530 ND2 ASN A 34 10.644 8.164 -4.406 1.00 72.32 N ATOM 0 H ASN A 34 9.482 9.850 -7.076 1.00 21.23 H new ATOM 0 HA ASN A 34 8.547 10.607 -4.433 1.00 53.44 H new ATOM 0 HB2 ASN A 34 11.151 10.233 -5.856 1.00 40.12 H new ATOM 0 HB3 ASN A 34 11.142 11.406 -4.554 1.00 40.12 H new ATOM 0 HD21 ASN A 34 10.705 7.367 -3.772 1.00 72.32 H new ATOM 0 HD22 ASN A 34 10.515 8.011 -5.406 1.00 72.32 H new ATOM 537 N GLN A 35 9.211 13.157 -4.434 1.00 51.42 N ATOM 538 CA GLN A 35 9.115 14.610 -4.521 1.00 11.42 C ATOM 539 C GLN A 35 10.226 15.177 -5.398 1.00 13.30 C ATOM 540 O GLN A 35 11.387 14.787 -5.277 1.00 3.32 O ATOM 541 CB GLN A 35 9.184 15.230 -3.125 1.00 50.11 C ATOM 542 CG GLN A 35 10.591 15.287 -2.553 1.00 74.02 C ATOM 543 CD GLN A 35 10.633 15.899 -1.167 1.00 70.52 C ATOM 544 OE1 GLN A 35 11.205 16.972 -0.967 1.00 21.44 O ATOM 545 NE2 GLN A 35 10.028 15.219 -0.200 1.00 11.10 N ATOM 0 H GLN A 35 9.402 12.802 -3.497 1.00 51.42 H new ATOM 0 HA GLN A 35 8.156 14.860 -4.975 1.00 11.42 H new ATOM 0 HB2 GLN A 35 8.776 16.240 -3.165 1.00 50.11 H new ATOM 0 HB3 GLN A 35 8.549 14.656 -2.450 1.00 50.11 H new ATOM 0 HG2 GLN A 35 11.004 14.279 -2.514 1.00 74.02 H new ATOM 0 HG3 GLN A 35 11.228 15.867 -3.221 1.00 74.02 H new ATOM 0 HE21 GLN A 35 9.566 14.334 -0.411 1.00 11.10 H new ATOM 0 HE22 GLN A 35 10.025 15.582 0.753 1.00 11.10 H new ATOM 554 N GLY A 36 9.862 16.100 -6.282 1.00 53.23 N ATOM 555 CA GLY A 36 10.839 16.706 -7.168 1.00 73.43 C ATOM 556 C GLY A 36 10.841 16.077 -8.547 1.00 53.44 C ATOM 557 O GLY A 36 11.268 16.699 -9.520 1.00 33.31 O ATOM 0 H GLY A 36 8.907 16.439 -6.401 1.00 53.23 H new ATOM 0 HA2 GLY A 36 10.630 17.772 -7.259 1.00 73.43 H new ATOM 0 HA3 GLY A 36 11.832 16.612 -6.728 1.00 73.43 H new ATOM 561 N ASP A 37 10.364 14.839 -8.632 1.00 64.42 N ATOM 562 CA ASP A 37 10.313 14.126 -9.903 1.00 74.41 C ATOM 563 C ASP A 37 9.513 14.913 -10.936 1.00 51.44 C ATOM 564 O ASP A 37 8.441 15.438 -10.636 1.00 51.04 O ATOM 565 CB ASP A 37 9.696 12.740 -9.708 1.00 42.32 C ATOM 566 CG ASP A 37 10.656 11.765 -9.056 1.00 52.33 C ATOM 567 OD1 ASP A 37 11.844 12.116 -8.901 1.00 71.01 O ATOM 568 OD2 ASP A 37 10.219 10.649 -8.703 1.00 43.05 O ATOM 0 H ASP A 37 10.008 14.309 -7.836 1.00 64.42 H new ATOM 0 HA ASP A 37 11.333 14.013 -10.271 1.00 74.41 H new ATOM 0 HB2 ASP A 37 8.799 12.828 -9.094 1.00 42.32 H new ATOM 0 HB3 ASP A 37 9.383 12.346 -10.675 1.00 42.32 H new ATOM 573 N ILE A 38 10.043 14.990 -12.152 1.00 51.25 N ATOM 574 CA ILE A 38 9.378 15.713 -13.229 1.00 40.43 C ATOM 575 C ILE A 38 9.246 14.844 -14.475 1.00 13.53 C ATOM 576 O ILE A 38 10.184 14.145 -14.861 1.00 5.43 O ATOM 577 CB ILE A 38 10.137 17.002 -13.595 1.00 54.20 C ATOM 578 CG1 ILE A 38 10.219 17.933 -12.384 1.00 5.53 C ATOM 579 CG2 ILE A 38 9.460 17.702 -14.764 1.00 63.12 C ATOM 580 CD1 ILE A 38 11.634 18.313 -12.007 1.00 15.52 C ATOM 0 H ILE A 38 10.930 14.561 -12.416 1.00 51.25 H new ATOM 0 HA ILE A 38 8.385 15.977 -12.865 1.00 40.43 H new ATOM 0 HB ILE A 38 11.151 16.736 -13.894 1.00 54.20 H new ATOM 0 HG12 ILE A 38 9.652 18.840 -12.594 1.00 5.53 H new ATOM 0 HG13 ILE A 38 9.742 17.449 -11.531 1.00 5.53 H new ATOM 0 HG21 ILE A 38 10.008 18.611 -15.011 1.00 63.12 H new ATOM 0 HG22 ILE A 38 9.450 17.039 -15.629 1.00 63.12 H new ATOM 0 HG23 ILE A 38 8.436 17.958 -14.491 1.00 63.12 H new ATOM 0 HD11 ILE A 38 11.615 18.974 -11.141 1.00 15.52 H new ATOM 0 HD12 ILE A 38 12.200 17.414 -11.765 1.00 15.52 H new ATOM 0 HD13 ILE A 38 12.108 18.826 -12.844 1.00 15.52 H new ATOM 592 N VAL A 39 8.074 14.891 -15.103 1.00 64.52 N ATOM 593 CA VAL A 39 7.820 14.110 -16.306 1.00 41.54 C ATOM 594 C VAL A 39 7.049 14.927 -17.339 1.00 23.34 C ATOM 595 O VAL A 39 6.452 15.952 -17.012 1.00 52.42 O ATOM 596 CB VAL A 39 7.028 12.828 -15.988 1.00 64.20 C ATOM 597 CG1 VAL A 39 7.684 12.064 -14.848 1.00 63.50 C ATOM 598 CG2 VAL A 39 5.582 13.165 -15.652 1.00 22.51 C ATOM 0 H VAL A 39 7.286 15.462 -14.797 1.00 64.52 H new ATOM 0 HA VAL A 39 8.792 13.835 -16.715 1.00 41.54 H new ATOM 0 HB VAL A 39 7.033 12.190 -16.872 1.00 64.20 H new ATOM 0 HG11 VAL A 39 7.110 11.161 -14.637 1.00 63.50 H new ATOM 0 HG12 VAL A 39 8.700 11.790 -15.131 1.00 63.50 H new ATOM 0 HG13 VAL A 39 7.712 12.692 -13.958 1.00 63.50 H new ATOM 0 HG21 VAL A 39 5.037 12.248 -15.430 1.00 22.51 H new ATOM 0 HG22 VAL A 39 5.554 13.823 -14.783 1.00 22.51 H new ATOM 0 HG23 VAL A 39 5.118 13.666 -16.502 1.00 22.51 H new ATOM 608 N GLU A 40 7.068 14.464 -18.585 1.00 60.15 N ATOM 609 CA GLU A 40 6.371 15.153 -19.665 1.00 63.43 C ATOM 610 C GLU A 40 5.094 14.410 -20.050 1.00 21.42 C ATOM 611 O GLU A 40 5.146 13.336 -20.648 1.00 3.52 O ATOM 612 CB GLU A 40 7.283 15.288 -20.886 1.00 3.03 C ATOM 613 CG GLU A 40 6.606 15.935 -22.083 1.00 1.12 C ATOM 614 CD GLU A 40 6.084 14.918 -23.079 1.00 33.55 C ATOM 615 OE1 GLU A 40 6.887 14.417 -23.893 1.00 40.42 O ATOM 616 OE2 GLU A 40 4.871 14.622 -23.042 1.00 14.03 O ATOM 0 H GLU A 40 7.558 13.616 -18.871 1.00 60.15 H new ATOM 0 HA GLU A 40 6.100 16.148 -19.311 1.00 63.43 H new ATOM 0 HB2 GLU A 40 8.158 15.877 -20.612 1.00 3.03 H new ATOM 0 HB3 GLU A 40 7.641 14.299 -21.172 1.00 3.03 H new ATOM 0 HG2 GLU A 40 5.780 16.556 -21.737 1.00 1.12 H new ATOM 0 HG3 GLU A 40 7.314 16.596 -22.582 1.00 1.12 H new ATOM 623 N TYR A 41 3.952 14.990 -19.699 1.00 53.24 N ATOM 624 CA TYR A 41 2.662 14.383 -20.004 1.00 0.00 C ATOM 625 C TYR A 41 1.789 15.336 -20.815 1.00 54.52 C ATOM 626 O TYR A 41 1.575 16.483 -20.425 1.00 41.35 O ATOM 627 CB TYR A 41 1.942 13.988 -18.714 1.00 24.21 C ATOM 628 CG TYR A 41 0.498 13.593 -18.922 1.00 5.32 C ATOM 629 CD1 TYR A 41 -0.498 14.556 -19.025 1.00 55.55 C ATOM 630 CD2 TYR A 41 0.129 12.257 -19.015 1.00 33.53 C ATOM 631 CE1 TYR A 41 -1.820 14.200 -19.216 1.00 35.33 C ATOM 632 CE2 TYR A 41 -1.189 11.892 -19.206 1.00 15.42 C ATOM 633 CZ TYR A 41 -2.160 12.866 -19.305 1.00 63.03 C ATOM 634 OH TYR A 41 -3.475 12.506 -19.496 1.00 62.23 O ATOM 0 H TYR A 41 3.893 15.879 -19.203 1.00 53.24 H new ATOM 0 HA TYR A 41 2.843 13.488 -20.600 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.474 13.157 -18.251 1.00 24.21 H new ATOM 0 HB3 TYR A 41 1.984 14.823 -18.014 1.00 24.21 H new ATOM 0 HD1 TYR A 41 -0.235 15.601 -18.955 1.00 55.55 H new ATOM 0 HD2 TYR A 41 0.886 11.491 -18.937 1.00 33.53 H new ATOM 0 HE1 TYR A 41 -2.582 14.961 -19.295 1.00 35.33 H new ATOM 0 HE2 TYR A 41 -1.458 10.848 -19.278 1.00 15.42 H new ATOM 0 HH TYR A 41 -3.544 11.529 -19.538 1.00 62.23 H new ATOM 644 N ASN A 42 1.287 14.851 -21.947 1.00 31.45 N ATOM 645 CA ASN A 42 0.438 15.658 -22.814 1.00 44.31 C ATOM 646 C ASN A 42 1.141 16.952 -23.214 1.00 31.31 C ATOM 647 O ASN A 42 0.505 17.991 -23.379 1.00 5.01 O ATOM 648 CB ASN A 42 -0.884 15.979 -22.113 1.00 71.30 C ATOM 649 CG ASN A 42 -1.908 16.581 -23.055 1.00 12.54 C ATOM 650 OD1 ASN A 42 -1.830 16.401 -24.271 1.00 1.30 O ATOM 651 ND2 ASN A 42 -2.875 17.300 -22.498 1.00 14.43 N ATOM 0 H ASN A 42 1.454 13.903 -22.284 1.00 31.45 H new ATOM 0 HA ASN A 42 0.233 15.083 -23.717 1.00 44.31 H new ATOM 0 HB2 ASN A 42 -1.290 15.067 -21.674 1.00 71.30 H new ATOM 0 HB3 ASN A 42 -0.698 16.672 -21.293 1.00 71.30 H new ATOM 0 HD21 ASN A 42 -3.592 17.729 -23.082 1.00 14.43 H new ATOM 0 HD22 ASN A 42 -2.901 17.423 -21.486 1.00 14.43 H new ATOM 658 N GLY A 43 2.459 16.878 -23.370 1.00 32.51 N ATOM 659 CA GLY A 43 3.227 18.049 -23.750 1.00 33.42 C ATOM 660 C GLY A 43 3.368 19.044 -22.615 1.00 32.42 C ATOM 661 O GLY A 43 3.689 20.212 -22.838 1.00 50.40 O ATOM 0 H GLY A 43 3.008 16.028 -23.240 1.00 32.51 H new ATOM 0 HA2 GLY A 43 4.218 17.738 -24.081 1.00 33.42 H new ATOM 0 HA3 GLY A 43 2.745 18.536 -24.598 1.00 33.42 H new ATOM 665 N LYS A 44 3.126 18.583 -21.392 1.00 4.22 N ATOM 666 CA LYS A 44 3.226 19.440 -20.217 1.00 22.30 C ATOM 667 C LYS A 44 4.255 18.894 -19.232 1.00 71.31 C ATOM 668 O LYS A 44 4.433 17.681 -19.113 1.00 72.23 O ATOM 669 CB LYS A 44 1.863 19.562 -19.531 1.00 52.31 C ATOM 670 CG LYS A 44 0.948 20.589 -20.174 1.00 41.03 C ATOM 671 CD LYS A 44 -0.516 20.225 -19.992 1.00 53.10 C ATOM 672 CE LYS A 44 -1.243 20.157 -21.327 1.00 45.31 C ATOM 673 NZ LYS A 44 -2.619 20.718 -21.237 1.00 11.21 N ATOM 0 H LYS A 44 2.859 17.620 -21.189 1.00 4.22 H new ATOM 0 HA LYS A 44 3.550 20.428 -20.545 1.00 22.30 H new ATOM 0 HB2 LYS A 44 1.370 18.590 -19.545 1.00 52.31 H new ATOM 0 HB3 LYS A 44 2.015 19.828 -18.485 1.00 52.31 H new ATOM 0 HG2 LYS A 44 1.137 21.570 -19.737 1.00 41.03 H new ATOM 0 HG3 LYS A 44 1.175 20.665 -21.237 1.00 41.03 H new ATOM 0 HD2 LYS A 44 -0.593 19.263 -19.485 1.00 53.10 H new ATOM 0 HD3 LYS A 44 -0.999 20.963 -19.351 1.00 53.10 H new ATOM 0 HE2 LYS A 44 -0.675 20.706 -22.078 1.00 45.31 H new ATOM 0 HE3 LYS A 44 -1.294 19.121 -21.660 1.00 45.31 H new ATOM 0 HZ1 LYS A 44 -3.082 20.654 -22.166 1.00 11.21 H new ATOM 0 HZ2 LYS A 44 -3.169 20.178 -20.538 1.00 11.21 H new ATOM 0 HZ3 LYS A 44 -2.569 21.714 -20.943 1.00 11.21 H new ATOM 687 N LEU A 45 4.929 19.797 -18.527 1.00 71.12 N ATOM 688 CA LEU A 45 5.940 19.405 -17.551 1.00 42.14 C ATOM 689 C LEU A 45 5.431 19.613 -16.129 1.00 22.23 C ATOM 690 O LEU A 45 5.245 20.745 -15.683 1.00 52.44 O ATOM 691 CB LEU A 45 7.224 20.208 -17.767 1.00 52.13 C ATOM 692 CG LEU A 45 8.216 19.629 -18.778 1.00 21.35 C ATOM 693 CD1 LEU A 45 9.434 20.530 -18.906 1.00 25.23 C ATOM 694 CD2 LEU A 45 8.630 18.222 -18.372 1.00 65.51 C ATOM 0 H LEU A 45 4.794 20.804 -18.613 1.00 71.12 H new ATOM 0 HA LEU A 45 6.154 18.345 -17.691 1.00 42.14 H new ATOM 0 HB2 LEU A 45 6.951 21.212 -18.091 1.00 52.13 H new ATOM 0 HB3 LEU A 45 7.731 20.309 -16.808 1.00 52.13 H new ATOM 0 HG LEU A 45 7.726 19.575 -19.750 1.00 21.35 H new ATOM 0 HD11 LEU A 45 10.129 20.102 -19.629 1.00 25.23 H new ATOM 0 HD12 LEU A 45 9.122 21.518 -19.243 1.00 25.23 H new ATOM 0 HD13 LEU A 45 9.926 20.616 -17.937 1.00 25.23 H new ATOM 0 HD21 LEU A 45 9.336 17.825 -19.102 1.00 65.51 H new ATOM 0 HD22 LEU A 45 9.102 18.251 -17.390 1.00 65.51 H new ATOM 0 HD23 LEU A 45 7.750 17.581 -18.333 1.00 65.51 H new ATOM 706 N TYR A 46 5.212 18.512 -15.418 1.00 3.44 N ATOM 707 CA TYR A 46 4.724 18.572 -14.045 1.00 15.41 C ATOM 708 C TYR A 46 5.783 18.069 -13.070 1.00 22.34 C ATOM 709 O TYR A 46 6.661 17.287 -13.435 1.00 60.42 O ATOM 710 CB TYR A 46 3.446 17.745 -13.899 1.00 22.03 C ATOM 711 CG TYR A 46 2.297 18.252 -14.741 1.00 73.22 C ATOM 712 CD1 TYR A 46 1.499 19.302 -14.304 1.00 61.50 C ATOM 713 CD2 TYR A 46 2.010 17.680 -15.974 1.00 42.35 C ATOM 714 CE1 TYR A 46 0.448 19.768 -15.070 1.00 70.23 C ATOM 715 CE2 TYR A 46 0.962 18.141 -16.748 1.00 4.30 C ATOM 716 CZ TYR A 46 0.184 19.184 -16.292 1.00 4.22 C ATOM 717 OH TYR A 46 -0.862 19.646 -17.058 1.00 74.40 O ATOM 0 H TYR A 46 5.365 17.567 -15.770 1.00 3.44 H new ATOM 0 HA TYR A 46 4.503 19.613 -13.809 1.00 15.41 H new ATOM 0 HB2 TYR A 46 3.658 16.712 -14.174 1.00 22.03 H new ATOM 0 HB3 TYR A 46 3.144 17.741 -12.852 1.00 22.03 H new ATOM 0 HD1 TYR A 46 1.704 19.762 -13.349 1.00 61.50 H new ATOM 0 HD2 TYR A 46 2.616 16.862 -16.334 1.00 42.35 H new ATOM 0 HE1 TYR A 46 -0.163 20.584 -14.715 1.00 70.23 H new ATOM 0 HE2 TYR A 46 0.753 17.687 -17.705 1.00 4.30 H new ATOM 0 HH TYR A 46 -0.999 20.600 -16.883 1.00 74.40 H new ATOM 727 N LYS A 47 5.694 18.524 -11.823 1.00 54.24 N ATOM 728 CA LYS A 47 6.641 18.121 -10.792 1.00 71.31 C ATOM 729 C LYS A 47 5.913 17.680 -9.526 1.00 44.01 C ATOM 730 O LYS A 47 5.170 18.456 -8.925 1.00 71.30 O ATOM 731 CB LYS A 47 7.596 19.272 -10.469 1.00 21.43 C ATOM 732 CG LYS A 47 8.456 19.024 -9.242 1.00 1.20 C ATOM 733 CD LYS A 47 9.823 19.675 -9.377 1.00 5.21 C ATOM 734 CE LYS A 47 9.959 20.878 -8.455 1.00 71.22 C ATOM 735 NZ LYS A 47 10.683 20.535 -7.200 1.00 3.04 N ATOM 0 H LYS A 47 4.974 19.173 -11.504 1.00 54.24 H new ATOM 0 HA LYS A 47 7.215 17.276 -11.172 1.00 71.31 H new ATOM 0 HB2 LYS A 47 8.245 19.446 -11.327 1.00 21.43 H new ATOM 0 HB3 LYS A 47 7.016 20.182 -10.318 1.00 21.43 H new ATOM 0 HG2 LYS A 47 7.952 19.415 -8.358 1.00 1.20 H new ATOM 0 HG3 LYS A 47 8.576 17.951 -9.092 1.00 1.20 H new ATOM 0 HD2 LYS A 47 10.599 18.946 -9.144 1.00 5.21 H new ATOM 0 HD3 LYS A 47 9.979 19.987 -10.410 1.00 5.21 H new ATOM 0 HE2 LYS A 47 10.490 21.676 -8.974 1.00 71.22 H new ATOM 0 HE3 LYS A 47 8.969 21.262 -8.210 1.00 71.22 H new ATOM 0 HZ1 LYS A 47 10.785 21.388 -6.614 1.00 3.04 H new ATOM 0 HZ2 LYS A 47 10.146 19.816 -6.675 1.00 3.04 H new ATOM 0 HZ3 LYS A 47 11.625 20.161 -7.434 1.00 3.04 H new ATOM 749 N ALA A 48 6.132 16.432 -9.127 1.00 22.24 N ATOM 750 CA ALA A 48 5.499 15.891 -7.930 1.00 74.10 C ATOM 751 C ALA A 48 5.951 16.642 -6.682 1.00 12.31 C ATOM 752 O ALA A 48 7.124 16.605 -6.313 1.00 31.23 O ATOM 753 CB ALA A 48 5.807 14.407 -7.795 1.00 75.54 C ATOM 0 H ALA A 48 6.743 15.776 -9.615 1.00 22.24 H new ATOM 0 HA ALA A 48 4.421 16.020 -8.030 1.00 74.10 H new ATOM 0 HB1 ALA A 48 5.328 14.016 -6.897 1.00 75.54 H new ATOM 0 HB2 ALA A 48 5.429 13.876 -8.668 1.00 75.54 H new ATOM 0 HB3 ALA A 48 6.885 14.264 -7.723 1.00 75.54 H new ATOM 759 N LYS A 49 5.012 17.324 -6.036 1.00 43.41 N ATOM 760 CA LYS A 49 5.311 18.085 -4.829 1.00 73.33 C ATOM 761 C LYS A 49 5.866 17.176 -3.737 1.00 12.22 C ATOM 762 O LYS A 49 6.877 17.489 -3.109 1.00 22.03 O ATOM 763 CB LYS A 49 4.054 18.798 -4.325 1.00 32.10 C ATOM 764 CG LYS A 49 3.279 19.512 -5.418 1.00 55.55 C ATOM 765 CD LYS A 49 2.338 20.558 -4.844 1.00 74.33 C ATOM 766 CE LYS A 49 2.358 21.836 -5.667 1.00 41.32 C ATOM 767 NZ LYS A 49 1.802 22.992 -4.909 1.00 52.44 N ATOM 0 H LYS A 49 4.036 17.365 -6.329 1.00 43.41 H new ATOM 0 HA LYS A 49 6.067 18.830 -5.077 1.00 73.33 H new ATOM 0 HB2 LYS A 49 3.401 18.069 -3.845 1.00 32.10 H new ATOM 0 HB3 LYS A 49 4.339 19.522 -3.561 1.00 32.10 H new ATOM 0 HG2 LYS A 49 3.976 19.988 -6.108 1.00 55.55 H new ATOM 0 HG3 LYS A 49 2.707 18.784 -5.994 1.00 55.55 H new ATOM 0 HD2 LYS A 49 1.324 20.159 -4.814 1.00 74.33 H new ATOM 0 HD3 LYS A 49 2.624 20.781 -3.816 1.00 74.33 H new ATOM 0 HE2 LYS A 49 3.382 22.058 -5.969 1.00 41.32 H new ATOM 0 HE3 LYS A 49 1.781 21.689 -6.580 1.00 41.32 H new ATOM 0 HZ1 LYS A 49 1.833 23.844 -5.504 1.00 52.44 H new ATOM 0 HZ2 LYS A 49 0.817 22.791 -4.643 1.00 52.44 H new ATOM 0 HZ3 LYS A 49 2.368 23.148 -4.050 1.00 52.44 H new ATOM 781 N TYR A 50 5.198 16.049 -3.516 1.00 13.13 N ATOM 782 CA TYR A 50 5.624 15.095 -2.500 1.00 3.14 C ATOM 783 C TYR A 50 5.339 13.663 -2.943 1.00 72.24 C ATOM 784 O TYR A 50 4.724 13.434 -3.984 1.00 54.05 O ATOM 785 CB TYR A 50 4.914 15.379 -1.175 1.00 64.52 C ATOM 786 CG TYR A 50 3.453 14.990 -1.173 1.00 60.44 C ATOM 787 CD1 TYR A 50 2.551 15.600 -2.037 1.00 33.00 C ATOM 788 CD2 TYR A 50 2.974 14.015 -0.308 1.00 13.23 C ATOM 789 CE1 TYR A 50 1.215 15.249 -2.040 1.00 35.12 C ATOM 790 CE2 TYR A 50 1.640 13.655 -0.305 1.00 62.42 C ATOM 791 CZ TYR A 50 0.765 14.275 -1.172 1.00 22.03 C ATOM 792 OH TYR A 50 -0.565 13.921 -1.170 1.00 63.24 O ATOM 0 H TYR A 50 4.359 15.774 -4.027 1.00 13.13 H new ATOM 0 HA TYR A 50 6.699 15.207 -2.362 1.00 3.14 H new ATOM 0 HB2 TYR A 50 5.425 14.841 -0.376 1.00 64.52 H new ATOM 0 HB3 TYR A 50 4.998 16.442 -0.948 1.00 64.52 H new ATOM 0 HD1 TYR A 50 2.901 16.362 -2.718 1.00 33.00 H new ATOM 0 HD2 TYR A 50 3.656 13.530 0.374 1.00 13.23 H new ATOM 0 HE1 TYR A 50 0.527 15.734 -2.717 1.00 35.12 H new ATOM 0 HE2 TYR A 50 1.285 12.893 0.372 1.00 62.42 H new ATOM 0 HH TYR A 50 -0.716 13.221 -0.501 1.00 63.24 H new ATOM 802 N TRP A 51 5.793 12.703 -2.145 1.00 51.33 N ATOM 803 CA TRP A 51 5.587 11.292 -2.454 1.00 74.22 C ATOM 804 C TRP A 51 4.123 11.012 -2.771 1.00 11.33 C ATOM 805 O TRP A 51 3.252 11.154 -1.912 1.00 31.44 O ATOM 806 CB TRP A 51 6.045 10.420 -1.284 1.00 63.33 C ATOM 807 CG TRP A 51 6.699 9.142 -1.715 1.00 65.12 C ATOM 808 CD1 TRP A 51 7.942 9.001 -2.262 1.00 22.23 C ATOM 809 CD2 TRP A 51 6.142 7.826 -1.636 1.00 45.21 C ATOM 810 NE1 TRP A 51 8.191 7.676 -2.528 1.00 2.20 N ATOM 811 CE2 TRP A 51 7.102 6.935 -2.153 1.00 62.12 C ATOM 812 CE3 TRP A 51 4.925 7.314 -1.178 1.00 34.04 C ATOM 813 CZ2 TRP A 51 6.882 5.562 -2.223 1.00 50.10 C ATOM 814 CZ3 TRP A 51 4.708 5.950 -1.249 1.00 2.11 C ATOM 815 CH2 TRP A 51 5.682 5.087 -1.768 1.00 24.33 C ATOM 0 H TRP A 51 6.306 12.875 -1.280 1.00 51.33 H new ATOM 0 HA TRP A 51 6.182 11.048 -3.334 1.00 74.22 H new ATOM 0 HB2 TRP A 51 6.743 10.988 -0.669 1.00 63.33 H new ATOM 0 HB3 TRP A 51 5.185 10.186 -0.656 1.00 63.33 H new ATOM 0 HD1 TRP A 51 8.629 9.812 -2.457 1.00 22.23 H new ATOM 0 HE1 TRP A 51 9.048 7.305 -2.938 1.00 2.20 H new ATOM 0 HE3 TRP A 51 4.168 7.971 -0.776 1.00 34.04 H new ATOM 0 HZ2 TRP A 51 7.632 4.895 -2.622 1.00 50.10 H new ATOM 0 HZ3 TRP A 51 3.771 5.543 -0.898 1.00 2.11 H new ATOM 0 HH2 TRP A 51 5.482 4.027 -1.810 1.00 24.33 H new ATOM 826 N THR A 52 3.856 10.611 -4.010 1.00 54.21 N ATOM 827 CA THR A 52 2.496 10.310 -4.439 1.00 54.43 C ATOM 828 C THR A 52 2.494 9.456 -5.702 1.00 53.13 C ATOM 829 O THR A 52 3.448 9.478 -6.481 1.00 15.10 O ATOM 830 CB THR A 52 1.694 11.598 -4.704 1.00 2.54 C ATOM 831 OG1 THR A 52 1.900 12.532 -3.638 1.00 14.32 O ATOM 832 CG2 THR A 52 0.209 11.293 -4.837 1.00 40.12 C ATOM 0 H THR A 52 4.564 10.487 -4.734 1.00 54.21 H new ATOM 0 HA THR A 52 2.024 9.756 -3.628 1.00 54.43 H new ATOM 0 HB THR A 52 2.045 12.032 -5.640 1.00 2.54 H new ATOM 0 HG1 THR A 52 2.050 12.045 -2.801 1.00 14.32 H new ATOM 0 HG21 THR A 52 -0.337 12.218 -5.024 1.00 40.12 H new ATOM 0 HG22 THR A 52 0.052 10.605 -5.667 1.00 40.12 H new ATOM 0 HG23 THR A 52 -0.153 10.838 -3.915 1.00 40.12 H new ATOM 840 N THR A 53 1.417 8.703 -5.900 1.00 15.42 N ATOM 841 CA THR A 53 1.291 7.841 -7.068 1.00 14.20 C ATOM 842 C THR A 53 -0.037 8.069 -7.781 1.00 40.32 C ATOM 843 O THR A 53 -1.094 7.675 -7.288 1.00 34.41 O ATOM 844 CB THR A 53 1.404 6.353 -6.683 1.00 42.42 C ATOM 845 OG1 THR A 53 1.609 6.226 -5.271 1.00 41.34 O ATOM 846 CG2 THR A 53 2.550 5.686 -7.429 1.00 62.43 C ATOM 0 H THR A 53 0.619 8.673 -5.266 1.00 15.42 H new ATOM 0 HA THR A 53 2.110 8.099 -7.740 1.00 14.20 H new ATOM 0 HB THR A 53 0.474 5.857 -6.961 1.00 42.42 H new ATOM 0 HG1 THR A 53 2.553 6.385 -5.062 1.00 41.34 H new ATOM 0 HG21 THR A 53 2.610 4.637 -7.141 1.00 62.43 H new ATOM 0 HG22 THR A 53 2.376 5.758 -8.503 1.00 62.43 H new ATOM 0 HG23 THR A 53 3.486 6.185 -7.179 1.00 62.43 H new ATOM 854 N SER A 54 0.024 8.709 -8.944 1.00 44.32 N ATOM 855 CA SER A 54 -1.175 8.995 -9.724 1.00 13.54 C ATOM 856 C SER A 54 -0.839 9.834 -10.952 1.00 70.51 C ATOM 857 O SER A 54 0.115 10.613 -10.961 1.00 0.21 O ATOM 858 CB SER A 54 -2.208 9.723 -8.862 1.00 3.42 C ATOM 859 OG SER A 54 -3.330 8.896 -8.602 1.00 20.41 O ATOM 0 H SER A 54 0.891 9.040 -9.367 1.00 44.32 H new ATOM 0 HA SER A 54 -1.595 8.046 -10.059 1.00 13.54 H new ATOM 0 HB2 SER A 54 -1.751 10.027 -7.921 1.00 3.42 H new ATOM 0 HB3 SER A 54 -2.532 10.633 -9.368 1.00 3.42 H new ATOM 0 HG SER A 54 -3.051 8.125 -8.065 1.00 20.41 H new ATOM 865 N PRO A 55 -1.639 9.672 -12.016 1.00 63.31 N ATOM 866 CA PRO A 55 -1.446 10.407 -13.270 1.00 40.41 C ATOM 867 C PRO A 55 -1.770 11.890 -13.129 1.00 45.13 C ATOM 868 O PRO A 55 -2.567 12.299 -12.284 1.00 53.54 O ATOM 869 CB PRO A 55 -2.432 9.734 -14.230 1.00 22.32 C ATOM 870 CG PRO A 55 -3.488 9.162 -13.348 1.00 2.32 C ATOM 871 CD PRO A 55 -2.793 8.762 -12.076 1.00 1.44 C ATOM 0 HA PRO A 55 -0.410 10.373 -13.607 1.00 40.41 H new ATOM 0 HB2 PRO A 55 -2.851 10.452 -14.935 1.00 22.32 H new ATOM 0 HB3 PRO A 55 -1.944 8.957 -14.819 1.00 22.32 H new ATOM 0 HG2 PRO A 55 -4.271 9.894 -13.151 1.00 2.32 H new ATOM 0 HG3 PRO A 55 -3.966 8.303 -13.818 1.00 2.32 H new ATOM 0 HD2 PRO A 55 -3.443 8.880 -11.209 1.00 1.44 H new ATOM 0 HD3 PRO A 55 -2.480 7.718 -12.100 1.00 1.44 H new ATOM 879 N PRO A 56 -1.138 12.718 -13.975 1.00 31.32 N ATOM 880 CA PRO A 56 -1.344 14.169 -13.964 1.00 22.42 C ATOM 881 C PRO A 56 -2.730 14.562 -14.461 1.00 13.12 C ATOM 882 O PRO A 56 -3.201 14.056 -15.480 1.00 42.41 O ATOM 883 CB PRO A 56 -0.266 14.687 -14.920 1.00 20.23 C ATOM 884 CG PRO A 56 0.013 13.544 -15.832 1.00 34.14 C ATOM 885 CD PRO A 56 -0.174 12.300 -15.007 1.00 33.44 C ATOM 0 HA PRO A 56 -1.276 14.583 -12.958 1.00 22.42 H new ATOM 0 HB2 PRO A 56 -0.614 15.559 -15.474 1.00 20.23 H new ATOM 0 HB3 PRO A 56 0.631 14.990 -14.379 1.00 20.23 H new ATOM 0 HG2 PRO A 56 -0.665 13.552 -16.686 1.00 34.14 H new ATOM 0 HG3 PRO A 56 1.027 13.600 -16.229 1.00 34.14 H new ATOM 0 HD2 PRO A 56 -0.559 11.475 -15.606 1.00 33.44 H new ATOM 0 HD3 PRO A 56 0.765 11.964 -14.567 1.00 33.44 H new ATOM 893 N SER A 57 -3.381 15.466 -13.736 1.00 63.45 N ATOM 894 CA SER A 57 -4.715 15.924 -14.102 1.00 44.51 C ATOM 895 C SER A 57 -5.248 16.921 -13.077 1.00 54.42 C ATOM 896 O SER A 57 -5.395 18.108 -13.368 1.00 3.42 O ATOM 897 CB SER A 57 -5.670 14.735 -14.220 1.00 4.31 C ATOM 898 OG SER A 57 -6.008 14.484 -15.573 1.00 52.11 O ATOM 0 H SER A 57 -3.005 15.896 -12.891 1.00 63.45 H new ATOM 0 HA SER A 57 -4.649 16.425 -15.068 1.00 44.51 H new ATOM 0 HB2 SER A 57 -5.207 13.848 -13.787 1.00 4.31 H new ATOM 0 HB3 SER A 57 -6.575 14.934 -13.647 1.00 4.31 H new ATOM 0 HG SER A 57 -5.200 14.244 -16.073 1.00 52.11 H new ATOM 904 N ASP A 58 -5.537 16.428 -11.878 1.00 51.14 N ATOM 905 CA ASP A 58 -6.053 17.274 -10.808 1.00 63.30 C ATOM 906 C ASP A 58 -5.431 16.893 -9.467 1.00 42.23 C ATOM 907 O ASP A 58 -5.606 15.774 -8.986 1.00 32.03 O ATOM 908 CB ASP A 58 -7.576 17.161 -10.729 1.00 32.01 C ATOM 909 CG ASP A 58 -8.058 15.730 -10.872 1.00 65.01 C ATOM 910 OD1 ASP A 58 -8.274 15.289 -12.020 1.00 33.43 O ATOM 911 OD2 ASP A 58 -8.220 15.052 -9.835 1.00 72.13 O ATOM 0 H ASP A 58 -5.423 15.447 -11.622 1.00 51.14 H new ATOM 0 HA ASP A 58 -5.785 18.306 -11.032 1.00 63.30 H new ATOM 0 HB2 ASP A 58 -7.918 17.563 -9.776 1.00 32.01 H new ATOM 0 HB3 ASP A 58 -8.024 17.772 -11.512 1.00 32.01 H new ATOM 916 N ASP A 59 -4.706 17.832 -8.870 1.00 72.53 N ATOM 917 CA ASP A 59 -4.058 17.596 -7.586 1.00 20.41 C ATOM 918 C ASP A 59 -4.731 18.406 -6.481 1.00 72.12 C ATOM 919 O ASP A 59 -4.274 19.485 -6.102 1.00 54.52 O ATOM 920 CB ASP A 59 -2.573 17.954 -7.664 1.00 52.34 C ATOM 921 CG ASP A 59 -2.301 19.083 -8.638 1.00 52.54 C ATOM 922 OD1 ASP A 59 -2.275 18.821 -9.860 1.00 14.04 O ATOM 923 OD2 ASP A 59 -2.116 20.230 -8.181 1.00 75.45 O ATOM 0 H ASP A 59 -4.552 18.764 -9.255 1.00 72.53 H new ATOM 0 HA ASP A 59 -4.156 16.537 -7.348 1.00 20.41 H new ATOM 0 HB2 ASP A 59 -2.218 18.239 -6.674 1.00 52.34 H new ATOM 0 HB3 ASP A 59 -2.005 17.074 -7.965 1.00 52.34 H new ATOM 928 N PRO A 60 -5.843 17.875 -5.951 1.00 74.32 N ATOM 929 CA PRO A 60 -6.603 18.531 -4.884 1.00 64.51 C ATOM 930 C PRO A 60 -5.854 18.533 -3.555 1.00 75.41 C ATOM 931 O PRO A 60 -6.232 19.236 -2.619 1.00 61.44 O ATOM 932 CB PRO A 60 -7.873 17.684 -4.780 1.00 44.20 C ATOM 933 CG PRO A 60 -7.476 16.342 -5.290 1.00 31.22 C ATOM 934 CD PRO A 60 -6.444 16.592 -6.354 1.00 71.23 C ATOM 0 HA PRO A 60 -6.792 19.581 -5.105 1.00 64.51 H new ATOM 0 HB2 PRO A 60 -8.228 17.627 -3.751 1.00 44.20 H new ATOM 0 HB3 PRO A 60 -8.682 18.109 -5.373 1.00 44.20 H new ATOM 0 HG2 PRO A 60 -7.069 15.725 -4.489 1.00 31.22 H new ATOM 0 HG3 PRO A 60 -8.335 15.809 -5.697 1.00 31.22 H new ATOM 0 HD2 PRO A 60 -5.702 15.794 -6.390 1.00 71.23 H new ATOM 0 HD3 PRO A 60 -6.895 16.653 -7.345 1.00 71.23 H new ATOM 942 N TYR A 61 -4.789 17.742 -3.481 1.00 52.12 N ATOM 943 CA TYR A 61 -3.987 17.650 -2.267 1.00 42.02 C ATOM 944 C TYR A 61 -2.593 18.226 -2.490 1.00 61.22 C ATOM 945 O TYR A 61 -1.789 18.315 -1.562 1.00 74.32 O ATOM 946 CB TYR A 61 -3.883 16.195 -1.808 1.00 22.21 C ATOM 947 CG TYR A 61 -4.126 15.193 -2.913 1.00 72.21 C ATOM 948 CD1 TYR A 61 -3.222 15.048 -3.958 1.00 32.53 C ATOM 949 CD2 TYR A 61 -5.259 14.389 -2.911 1.00 1.44 C ATOM 950 CE1 TYR A 61 -3.440 14.134 -4.970 1.00 2.24 C ATOM 951 CE2 TYR A 61 -5.485 13.471 -3.919 1.00 4.43 C ATOM 952 CZ TYR A 61 -4.573 13.348 -4.946 1.00 13.22 C ATOM 953 OH TYR A 61 -4.795 12.435 -5.952 1.00 73.51 O ATOM 0 H TYR A 61 -4.461 17.155 -4.248 1.00 52.12 H new ATOM 0 HA TYR A 61 -4.481 18.234 -1.491 1.00 42.02 H new ATOM 0 HB2 TYR A 61 -2.892 16.026 -1.387 1.00 22.21 H new ATOM 0 HB3 TYR A 61 -4.603 16.023 -1.008 1.00 22.21 H new ATOM 0 HD1 TYR A 61 -2.333 15.661 -3.979 1.00 32.53 H new ATOM 0 HD2 TYR A 61 -5.975 14.483 -2.108 1.00 1.44 H new ATOM 0 HE1 TYR A 61 -2.727 14.035 -5.776 1.00 2.24 H new ATOM 0 HE2 TYR A 61 -6.371 12.853 -3.903 1.00 4.43 H new ATOM 0 HH TYR A 61 -5.637 11.962 -5.784 1.00 73.51 H new ATOM 963 N GLY A 62 -2.312 18.618 -3.730 1.00 21.31 N ATOM 964 CA GLY A 62 -1.014 19.181 -4.055 1.00 23.23 C ATOM 965 C GLY A 62 0.040 18.115 -4.279 1.00 64.40 C ATOM 966 O GLY A 62 1.130 18.182 -3.710 1.00 33.42 O ATOM 0 H GLY A 62 -2.960 18.556 -4.515 1.00 21.31 H new ATOM 0 HA2 GLY A 62 -1.102 19.795 -4.951 1.00 23.23 H new ATOM 0 HA3 GLY A 62 -0.694 19.840 -3.247 1.00 23.23 H new ATOM 970 N SER A 63 -0.285 17.129 -5.108 1.00 71.51 N ATOM 971 CA SER A 63 0.642 16.042 -5.401 1.00 15.52 C ATOM 972 C SER A 63 1.489 16.366 -6.628 1.00 32.53 C ATOM 973 O SER A 63 2.500 15.712 -6.888 1.00 24.30 O ATOM 974 CB SER A 63 -0.125 14.738 -5.629 1.00 12.12 C ATOM 975 OG SER A 63 -0.841 14.773 -6.852 1.00 22.40 O ATOM 0 H SER A 63 -1.182 17.060 -5.588 1.00 71.51 H new ATOM 0 HA SER A 63 1.305 15.922 -4.544 1.00 15.52 H new ATOM 0 HB2 SER A 63 0.571 13.900 -5.636 1.00 12.12 H new ATOM 0 HB3 SER A 63 -0.817 14.571 -4.804 1.00 12.12 H new ATOM 0 HG SER A 63 -0.217 14.666 -7.600 1.00 22.40 H new ATOM 981 N TRP A 64 1.070 17.380 -7.377 1.00 34.01 N ATOM 982 CA TRP A 64 1.790 17.791 -8.578 1.00 22.43 C ATOM 983 C TRP A 64 1.875 19.311 -8.666 1.00 53.31 C ATOM 984 O TRP A 64 1.090 20.023 -8.039 1.00 74.02 O ATOM 985 CB TRP A 64 1.105 17.232 -9.826 1.00 23.41 C ATOM 986 CG TRP A 64 1.449 15.800 -10.100 1.00 33.11 C ATOM 987 CD1 TRP A 64 0.658 14.709 -9.873 1.00 22.34 C ATOM 988 CD2 TRP A 64 2.674 15.302 -10.650 1.00 4.52 C ATOM 989 NE1 TRP A 64 1.317 13.564 -10.249 1.00 13.42 N ATOM 990 CE2 TRP A 64 2.554 13.900 -10.730 1.00 73.31 C ATOM 991 CE3 TRP A 64 3.857 15.903 -11.086 1.00 21.44 C ATOM 992 CZ2 TRP A 64 3.576 13.095 -11.226 1.00 13.41 C ATOM 993 CZ3 TRP A 64 4.869 15.102 -11.577 1.00 42.04 C ATOM 994 CH2 TRP A 64 4.724 13.710 -11.646 1.00 22.03 C ATOM 0 H TRP A 64 0.237 17.932 -7.175 1.00 34.01 H new ATOM 0 HA TRP A 64 2.802 17.391 -8.520 1.00 22.43 H new ATOM 0 HB2 TRP A 64 0.025 17.323 -9.711 1.00 23.41 H new ATOM 0 HB3 TRP A 64 1.386 17.837 -10.688 1.00 23.41 H new ATOM 0 HD1 TRP A 64 -0.339 14.742 -9.459 1.00 22.34 H new ATOM 0 HE1 TRP A 64 0.945 12.617 -10.181 1.00 13.42 H new ATOM 0 HE3 TRP A 64 3.978 16.975 -11.040 1.00 21.44 H new ATOM 0 HZ2 TRP A 64 3.466 12.022 -11.278 1.00 13.41 H new ATOM 0 HZ3 TRP A 64 5.789 15.557 -11.914 1.00 42.04 H new ATOM 0 HH2 TRP A 64 5.533 13.112 -12.038 1.00 22.03 H new ATOM 1005 N GLU A 65 2.832 19.801 -9.448 1.00 44.30 N ATOM 1006 CA GLU A 65 3.017 21.238 -9.617 1.00 14.11 C ATOM 1007 C GLU A 65 3.490 21.562 -11.032 1.00 64.13 C ATOM 1008 O GLU A 65 4.596 21.193 -11.428 1.00 12.10 O ATOM 1009 CB GLU A 65 4.026 21.768 -8.597 1.00 1.23 C ATOM 1010 CG GLU A 65 3.854 23.244 -8.281 1.00 64.11 C ATOM 1011 CD GLU A 65 5.014 23.810 -7.484 1.00 13.41 C ATOM 1012 OE1 GLU A 65 6.175 23.493 -7.820 1.00 23.13 O ATOM 1013 OE2 GLU A 65 4.760 24.569 -6.527 1.00 61.54 O ATOM 0 H GLU A 65 3.490 19.225 -9.974 1.00 44.30 H new ATOM 0 HA GLU A 65 2.056 21.725 -9.453 1.00 14.11 H new ATOM 0 HB2 GLU A 65 3.933 21.194 -7.675 1.00 1.23 H new ATOM 0 HB3 GLU A 65 5.034 21.601 -8.976 1.00 1.23 H new ATOM 0 HG2 GLU A 65 3.752 23.801 -9.212 1.00 64.11 H new ATOM 0 HG3 GLU A 65 2.930 23.386 -7.721 1.00 64.11 H new ATOM 1020 N TYR A 66 2.644 22.255 -11.787 1.00 75.22 N ATOM 1021 CA TYR A 66 2.974 22.627 -13.159 1.00 24.02 C ATOM 1022 C TYR A 66 4.075 23.683 -13.187 1.00 55.20 C ATOM 1023 O TYR A 66 3.869 24.823 -12.769 1.00 52.42 O ATOM 1024 CB TYR A 66 1.730 23.151 -13.879 1.00 55.14 C ATOM 1025 CG TYR A 66 2.040 23.879 -15.167 1.00 5.50 C ATOM 1026 CD1 TYR A 66 2.296 25.245 -15.172 1.00 34.13 C ATOM 1027 CD2 TYR A 66 2.076 23.203 -16.381 1.00 30.35 C ATOM 1028 CE1 TYR A 66 2.578 25.915 -16.346 1.00 73.44 C ATOM 1029 CE2 TYR A 66 2.358 23.864 -17.560 1.00 71.40 C ATOM 1030 CZ TYR A 66 2.609 25.220 -17.537 1.00 44.53 C ATOM 1031 OH TYR A 66 2.891 25.884 -18.710 1.00 2.34 O ATOM 0 H TYR A 66 1.726 22.570 -11.473 1.00 75.22 H new ATOM 0 HA TYR A 66 3.337 21.737 -13.674 1.00 24.02 H new ATOM 0 HB2 TYR A 66 1.066 22.314 -14.095 1.00 55.14 H new ATOM 0 HB3 TYR A 66 1.190 23.823 -13.212 1.00 55.14 H new ATOM 0 HD1 TYR A 66 2.274 25.792 -14.241 1.00 34.13 H new ATOM 0 HD2 TYR A 66 1.880 22.141 -16.402 1.00 30.35 H new ATOM 0 HE1 TYR A 66 2.773 26.977 -16.332 1.00 73.44 H new ATOM 0 HE2 TYR A 66 2.382 23.323 -18.494 1.00 71.40 H new ATOM 0 HH TYR A 66 2.875 25.250 -19.457 1.00 2.34 H new ATOM 1041 N LEU A 67 5.244 23.294 -13.684 1.00 65.42 N ATOM 1042 CA LEU A 67 6.380 24.207 -13.768 1.00 42.30 C ATOM 1043 C LEU A 67 6.545 24.741 -15.187 1.00 41.22 C ATOM 1044 O LEU A 67 7.326 25.659 -15.429 1.00 65.25 O ATOM 1045 CB LEU A 67 7.662 23.500 -13.325 1.00 54.31 C ATOM 1046 CG LEU A 67 7.526 22.547 -12.136 1.00 62.33 C ATOM 1047 CD1 LEU A 67 8.864 21.899 -11.817 1.00 33.11 C ATOM 1048 CD2 LEU A 67 6.986 23.287 -10.920 1.00 13.45 C ATOM 0 H LEU A 67 5.431 22.354 -14.034 1.00 65.42 H new ATOM 0 HA LEU A 67 6.188 25.049 -13.102 1.00 42.30 H new ATOM 0 HB2 LEU A 67 8.055 22.938 -14.172 1.00 54.31 H new ATOM 0 HB3 LEU A 67 8.404 24.259 -13.074 1.00 54.31 H new ATOM 0 HG LEU A 67 6.819 21.761 -12.402 1.00 62.33 H new ATOM 0 HD11 LEU A 67 8.748 21.224 -10.969 1.00 33.11 H new ATOM 0 HD12 LEU A 67 9.212 21.336 -12.683 1.00 33.11 H new ATOM 0 HD13 LEU A 67 9.593 22.671 -11.570 1.00 33.11 H new ATOM 0 HD21 LEU A 67 6.895 22.594 -10.083 1.00 13.45 H new ATOM 0 HD22 LEU A 67 7.669 24.093 -10.652 1.00 13.45 H new ATOM 0 HD23 LEU A 67 6.006 23.704 -11.153 1.00 13.45 H new ATOM 1060 N GLY A 68 5.800 24.159 -16.123 1.00 53.34 N ATOM 1061 CA GLY A 68 5.877 24.590 -17.507 1.00 41.31 C ATOM 1062 C GLY A 68 5.386 23.531 -18.473 1.00 74.01 C ATOM 1063 O GLY A 68 4.863 22.497 -18.057 1.00 70.42 O ATOM 0 H GLY A 68 5.145 23.397 -15.947 1.00 53.34 H new ATOM 0 HA2 GLY A 68 5.285 25.496 -17.635 1.00 41.31 H new ATOM 0 HA3 GLY A 68 6.909 24.846 -17.747 1.00 41.31 H new ATOM 1067 N GLU A 69 5.553 23.787 -19.766 1.00 70.34 N ATOM 1068 CA GLU A 69 5.120 22.847 -20.794 1.00 62.42 C ATOM 1069 C GLU A 69 6.304 22.375 -21.632 1.00 62.23 C ATOM 1070 O GLU A 69 7.282 23.101 -21.811 1.00 64.22 O ATOM 1071 CB GLU A 69 4.068 23.494 -21.696 1.00 1.32 C ATOM 1072 CG GLU A 69 2.669 22.935 -21.497 1.00 32.33 C ATOM 1073 CD GLU A 69 1.668 23.499 -22.485 1.00 40.15 C ATOM 1074 OE1 GLU A 69 1.634 24.735 -22.656 1.00 44.44 O ATOM 1075 OE2 GLU A 69 0.919 22.703 -23.090 1.00 11.20 O ATOM 0 H GLU A 69 5.985 24.637 -20.127 1.00 70.34 H new ATOM 0 HA GLU A 69 4.680 21.982 -20.298 1.00 62.42 H new ATOM 0 HB2 GLU A 69 4.051 24.568 -21.508 1.00 1.32 H new ATOM 0 HB3 GLU A 69 4.360 23.357 -22.737 1.00 1.32 H new ATOM 0 HG2 GLU A 69 2.698 21.850 -21.595 1.00 32.33 H new ATOM 0 HG3 GLU A 69 2.335 23.154 -20.483 1.00 32.33 H new ATOM 1082 N ALA A 70 6.210 21.152 -22.144 1.00 3.53 N ATOM 1083 CA ALA A 70 7.271 20.582 -22.965 1.00 25.31 C ATOM 1084 C ALA A 70 7.651 21.524 -24.103 1.00 1.43 C ATOM 1085 O ALA A 70 8.809 21.914 -24.236 1.00 55.04 O ATOM 1086 CB ALA A 70 6.843 19.231 -23.516 1.00 73.21 C ATOM 0 H ALA A 70 5.409 20.536 -22.004 1.00 3.53 H new ATOM 0 HA ALA A 70 8.150 20.443 -22.335 1.00 25.31 H new ATOM 0 HB1 ALA A 70 7.645 18.817 -24.127 1.00 73.21 H new ATOM 0 HB2 ALA A 70 6.629 18.553 -22.690 1.00 73.21 H new ATOM 0 HB3 ALA A 70 5.948 19.354 -24.126 1.00 73.21 H new