USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 321 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 50:sc= -0.616 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 126:sc= 1.81 USER MOD Single : A 34 ASN : amide:sc= -0.0395 K(o=-0.039,f=-0.69) 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= -0.42 K(o=-0.42,f=-1.7) 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 52 THR OG1 : rot -156:sc= -0.38 USER MOD Single : A 53 THR OG1 : rot 16:sc= 1.01 USER MOD Single : A 54 SER OG : rot 66:sc= -0.107 USER MOD Single : A 57 SER OG : rot 62:sc= 0.621 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -74:sc= 0.547 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 4.986 11.424 -19.014 1.00 35.52 N ATOM 409 CA TYR A 27 4.212 10.731 -17.990 1.00 53.11 C ATOM 410 C TYR A 27 4.017 9.262 -18.356 1.00 50.13 C ATOM 411 O TYR A 27 3.370 8.942 -19.353 1.00 12.24 O ATOM 412 CB TYR A 27 2.853 11.407 -17.806 1.00 22.14 C ATOM 413 CG TYR A 27 1.824 10.524 -17.134 1.00 72.12 C ATOM 414 CD1 TYR A 27 2.103 9.893 -15.928 1.00 31.21 C ATOM 415 CD2 TYR A 27 0.575 10.321 -17.706 1.00 4.14 C ATOM 416 CE1 TYR A 27 1.168 9.085 -15.311 1.00 61.10 C ATOM 417 CE2 TYR A 27 -0.368 9.517 -17.095 1.00 21.02 C ATOM 418 CZ TYR A 27 -0.066 8.901 -15.899 1.00 0.24 C ATOM 419 OH TYR A 27 -1.002 8.098 -15.288 1.00 11.55 O ATOM 0 HA TYR A 27 4.766 10.783 -17.053 1.00 53.11 H new ATOM 0 HB2 TYR A 27 2.984 12.313 -17.214 1.00 22.14 H new ATOM 0 HB3 TYR A 27 2.475 11.715 -18.781 1.00 22.14 H new ATOM 0 HD1 TYR A 27 3.068 10.037 -15.465 1.00 31.21 H new ATOM 0 HD2 TYR A 27 0.337 10.800 -18.644 1.00 4.14 H new ATOM 0 HE1 TYR A 27 1.402 8.601 -14.374 1.00 61.10 H new ATOM 0 HE2 TYR A 27 -1.336 9.372 -17.552 1.00 21.02 H new ATOM 0 HH TYR A 27 -1.094 8.360 -14.348 1.00 11.55 H new ATOM 429 N GLU A 28 4.582 8.376 -17.543 1.00 23.24 N ATOM 430 CA GLU A 28 4.471 6.942 -17.781 1.00 3.44 C ATOM 431 C GLU A 28 3.457 6.310 -16.831 1.00 62.52 C ATOM 432 O GLU A 28 3.734 6.073 -15.655 1.00 15.14 O ATOM 433 CB GLU A 28 5.834 6.267 -17.611 1.00 44.50 C ATOM 434 CG GLU A 28 6.039 5.072 -18.526 1.00 21.04 C ATOM 435 CD GLU A 28 6.765 3.931 -17.841 1.00 33.54 C ATOM 436 OE1 GLU A 28 7.700 4.208 -17.061 1.00 33.33 O ATOM 437 OE2 GLU A 28 6.399 2.762 -18.085 1.00 61.31 O ATOM 0 H GLU A 28 5.121 8.626 -16.714 1.00 23.24 H new ATOM 0 HA GLU A 28 4.126 6.795 -18.804 1.00 3.44 H new ATOM 0 HB2 GLU A 28 6.619 6.999 -17.802 1.00 44.50 H new ATOM 0 HB3 GLU A 28 5.944 5.944 -16.576 1.00 44.50 H new ATOM 0 HG2 GLU A 28 5.070 4.720 -18.881 1.00 21.04 H new ATOM 0 HG3 GLU A 28 6.606 5.384 -19.403 1.00 21.04 H new ATOM 444 N PRO A 29 2.253 6.031 -17.352 1.00 3.12 N ATOM 445 CA PRO A 29 1.173 5.424 -16.569 1.00 32.02 C ATOM 446 C PRO A 29 1.464 3.970 -16.211 1.00 21.24 C ATOM 447 O PRO A 29 1.780 3.158 -17.079 1.00 43.55 O ATOM 448 CB PRO A 29 -0.036 5.513 -17.503 1.00 21.11 C ATOM 449 CG PRO A 29 0.546 5.555 -18.873 1.00 75.13 C ATOM 450 CD PRO A 29 1.853 6.288 -18.746 1.00 35.31 C ATOM 0 HA PRO A 29 1.028 5.929 -15.614 1.00 32.02 H new ATOM 0 HB2 PRO A 29 -0.696 4.654 -17.379 1.00 21.11 H new ATOM 0 HB3 PRO A 29 -0.630 6.404 -17.298 1.00 21.11 H new ATOM 0 HG2 PRO A 29 0.699 4.549 -19.263 1.00 75.13 H new ATOM 0 HG3 PRO A 29 -0.123 6.067 -19.565 1.00 75.13 H new ATOM 0 HD2 PRO A 29 2.594 5.914 -19.452 1.00 35.31 H new ATOM 0 HD3 PRO A 29 1.737 7.354 -18.941 1.00 35.31 H new ATOM 458 N GLY A 30 1.355 3.648 -14.926 1.00 24.24 N ATOM 459 CA GLY A 30 1.608 2.292 -14.476 1.00 32.21 C ATOM 460 C GLY A 30 2.901 2.172 -13.694 1.00 64.34 C ATOM 461 O GLY A 30 3.481 1.091 -13.599 1.00 32.22 O ATOM 0 H GLY A 30 1.096 4.303 -14.188 1.00 24.24 H new ATOM 0 HA2 GLY A 30 0.778 1.958 -13.853 1.00 32.21 H new ATOM 0 HA3 GLY A 30 1.646 1.627 -15.339 1.00 32.21 H new ATOM 465 N LYS A 31 3.356 3.288 -13.133 1.00 42.22 N ATOM 466 CA LYS A 31 4.589 3.306 -12.355 1.00 73.53 C ATOM 467 C LYS A 31 4.534 4.379 -11.272 1.00 10.24 C ATOM 468 O LYS A 31 4.305 5.553 -11.560 1.00 33.43 O ATOM 469 CB LYS A 31 5.791 3.553 -13.270 1.00 41.31 C ATOM 470 CG LYS A 31 6.967 4.207 -12.566 1.00 60.03 C ATOM 471 CD LYS A 31 8.236 4.110 -13.395 1.00 74.31 C ATOM 472 CE LYS A 31 9.364 3.453 -12.613 1.00 52.12 C ATOM 473 NZ LYS A 31 10.231 2.615 -13.487 1.00 45.41 N ATOM 0 H LYS A 31 2.889 4.192 -13.203 1.00 42.22 H new ATOM 0 HA LYS A 31 4.699 2.334 -11.874 1.00 73.53 H new ATOM 0 HB2 LYS A 31 6.115 2.603 -13.694 1.00 41.31 H new ATOM 0 HB3 LYS A 31 5.480 4.184 -14.102 1.00 41.31 H new ATOM 0 HG2 LYS A 31 6.738 5.255 -12.370 1.00 60.03 H new ATOM 0 HG3 LYS A 31 7.125 3.729 -11.599 1.00 60.03 H new ATOM 0 HD2 LYS A 31 8.037 3.537 -14.300 1.00 74.31 H new ATOM 0 HD3 LYS A 31 8.543 5.107 -13.710 1.00 74.31 H new ATOM 0 HE2 LYS A 31 9.968 4.222 -12.132 1.00 52.12 H new ATOM 0 HE3 LYS A 31 8.944 2.835 -11.819 1.00 52.12 H new ATOM 0 HZ1 LYS A 31 10.987 2.185 -12.917 1.00 45.41 H new ATOM 0 HZ2 LYS A 31 9.660 1.865 -13.926 1.00 45.41 H new ATOM 0 HZ3 LYS A 31 10.653 3.209 -14.229 1.00 45.41 H new ATOM 487 N GLU A 32 4.745 3.966 -10.025 1.00 52.43 N ATOM 488 CA GLU A 32 4.719 4.893 -8.900 1.00 21.24 C ATOM 489 C GLU A 32 5.578 6.121 -9.187 1.00 25.22 C ATOM 490 O GLU A 32 6.386 6.124 -10.115 1.00 55.34 O ATOM 491 CB GLU A 32 5.211 4.199 -7.628 1.00 21.21 C ATOM 492 CG GLU A 32 6.475 3.382 -7.830 1.00 72.13 C ATOM 493 CD GLU A 32 6.245 1.895 -7.645 1.00 23.32 C ATOM 494 OE1 GLU A 32 6.259 1.434 -6.484 1.00 33.41 O ATOM 495 OE2 GLU A 32 6.050 1.192 -8.658 1.00 71.54 O ATOM 0 H GLU A 32 4.935 2.997 -9.770 1.00 52.43 H new ATOM 0 HA GLU A 32 3.689 5.218 -8.753 1.00 21.24 H new ATOM 0 HB2 GLU A 32 5.394 4.952 -6.861 1.00 21.21 H new ATOM 0 HB3 GLU A 32 4.423 3.546 -7.252 1.00 21.21 H new ATOM 0 HG2 GLU A 32 6.864 3.564 -8.832 1.00 72.13 H new ATOM 0 HG3 GLU A 32 7.237 3.718 -7.126 1.00 72.13 H new ATOM 502 N TYR A 33 5.397 7.164 -8.383 1.00 12.05 N ATOM 503 CA TYR A 33 6.152 8.399 -8.551 1.00 54.25 C ATOM 504 C TYR A 33 6.494 9.017 -7.199 1.00 62.24 C ATOM 505 O TYR A 33 5.608 9.399 -6.437 1.00 64.13 O ATOM 506 CB TYR A 33 5.357 9.397 -9.395 1.00 3.13 C ATOM 507 CG TYR A 33 5.303 9.041 -10.863 1.00 62.12 C ATOM 508 CD1 TYR A 33 6.392 9.271 -11.694 1.00 61.33 C ATOM 509 CD2 TYR A 33 4.162 8.477 -11.420 1.00 43.33 C ATOM 510 CE1 TYR A 33 6.348 8.948 -13.037 1.00 65.23 C ATOM 511 CE2 TYR A 33 4.108 8.151 -12.762 1.00 21.32 C ATOM 512 CZ TYR A 33 5.204 8.389 -13.565 1.00 14.53 C ATOM 513 OH TYR A 33 5.154 8.065 -14.902 1.00 71.01 O ATOM 0 H TYR A 33 4.733 7.178 -7.608 1.00 12.05 H new ATOM 0 HA TYR A 33 7.082 8.159 -9.066 1.00 54.25 H new ATOM 0 HB2 TYR A 33 4.340 9.459 -9.007 1.00 3.13 H new ATOM 0 HB3 TYR A 33 5.801 10.387 -9.286 1.00 3.13 H new ATOM 0 HD1 TYR A 33 7.289 9.710 -11.283 1.00 61.33 H new ATOM 0 HD2 TYR A 33 3.302 8.290 -10.793 1.00 43.33 H new ATOM 0 HE1 TYR A 33 7.204 9.132 -13.669 1.00 65.23 H new ATOM 0 HE2 TYR A 33 3.213 7.713 -13.179 1.00 21.32 H new ATOM 0 HH TYR A 33 4.904 7.123 -15.001 1.00 71.01 H new ATOM 523 N ASN A 34 7.788 9.112 -6.909 1.00 14.13 N ATOM 524 CA ASN A 34 8.249 9.684 -5.650 1.00 15.14 C ATOM 525 C ASN A 34 8.211 11.207 -5.697 1.00 60.25 C ATOM 526 O ASN A 34 8.057 11.801 -6.765 1.00 33.41 O ATOM 527 CB ASN A 34 9.670 9.208 -5.339 1.00 14.35 C ATOM 528 CG ASN A 34 10.631 9.470 -6.483 1.00 25.31 C ATOM 529 OD1 ASN A 34 10.762 8.656 -7.398 1.00 30.50 O ATOM 530 ND2 ASN A 34 11.307 10.612 -6.436 1.00 32.41 N ATOM 0 H ASN A 34 8.535 8.800 -7.529 1.00 14.13 H new ATOM 0 HA ASN A 34 7.578 9.346 -4.860 1.00 15.14 H new ATOM 0 HB2 ASN A 34 10.031 9.712 -4.442 1.00 14.35 H new ATOM 0 HB3 ASN A 34 9.653 8.140 -5.120 1.00 14.35 H new ATOM 0 HD21 ASN A 34 11.967 10.845 -7.178 1.00 32.41 H new ATOM 0 HD22 ASN A 34 11.166 11.256 -5.658 1.00 32.41 H new ATOM 537 N GLN A 35 8.351 11.834 -4.534 1.00 61.31 N ATOM 538 CA GLN A 35 8.332 13.290 -4.443 1.00 74.32 C ATOM 539 C GLN A 35 9.517 13.896 -5.189 1.00 51.11 C ATOM 540 O GLN A 35 10.645 13.418 -5.077 1.00 64.51 O ATOM 541 CB GLN A 35 8.356 13.731 -2.979 1.00 75.03 C ATOM 542 CG GLN A 35 9.728 13.626 -2.334 1.00 63.03 C ATOM 543 CD GLN A 35 9.728 14.075 -0.885 1.00 15.02 C ATOM 544 OE1 GLN A 35 10.216 15.156 -0.558 1.00 31.10 O ATOM 545 NE2 GLN A 35 9.179 13.242 -0.008 1.00 30.10 N ATOM 0 H GLN A 35 8.479 11.357 -3.641 1.00 61.31 H new ATOM 0 HA GLN A 35 7.412 13.647 -4.907 1.00 74.32 H new ATOM 0 HB2 GLN A 35 8.011 14.763 -2.913 1.00 75.03 H new ATOM 0 HB3 GLN A 35 7.650 13.122 -2.413 1.00 75.03 H new ATOM 0 HG2 GLN A 35 10.074 12.594 -2.391 1.00 63.03 H new ATOM 0 HG3 GLN A 35 10.438 14.231 -2.898 1.00 63.03 H new ATOM 0 HE21 GLN A 35 8.786 12.355 -0.324 1.00 30.10 H new ATOM 0 HE22 GLN A 35 9.150 13.489 0.981 1.00 30.10 H new ATOM 554 N GLY A 36 9.252 14.953 -5.951 1.00 31.10 N ATOM 555 CA GLY A 36 10.306 15.608 -6.704 1.00 52.54 C ATOM 556 C GLY A 36 10.370 15.134 -8.143 1.00 60.14 C ATOM 557 O GLY A 36 10.913 15.824 -9.006 1.00 53.33 O ATOM 0 H GLY A 36 8.326 15.367 -6.060 1.00 31.10 H new ATOM 0 HA2 GLY A 36 10.145 16.686 -6.686 1.00 52.54 H new ATOM 0 HA3 GLY A 36 11.265 15.421 -6.220 1.00 52.54 H new ATOM 561 N ASP A 37 9.817 13.955 -8.401 1.00 14.42 N ATOM 562 CA ASP A 37 9.814 13.389 -9.745 1.00 42.42 C ATOM 563 C ASP A 37 9.088 14.310 -10.721 1.00 54.01 C ATOM 564 O ASP A 37 7.976 14.763 -10.451 1.00 54.43 O ATOM 565 CB ASP A 37 9.154 12.009 -9.740 1.00 51.33 C ATOM 566 CG ASP A 37 9.116 11.380 -11.118 1.00 50.53 C ATOM 567 OD1 ASP A 37 8.407 11.918 -11.996 1.00 14.11 O ATOM 568 OD2 ASP A 37 9.793 10.351 -11.320 1.00 53.22 O ATOM 0 H ASP A 37 9.365 13.372 -7.697 1.00 14.42 H new ATOM 0 HA ASP A 37 10.849 13.287 -10.071 1.00 42.42 H new ATOM 0 HB2 ASP A 37 9.696 11.353 -9.059 1.00 51.33 H new ATOM 0 HB3 ASP A 37 8.138 12.097 -9.356 1.00 51.33 H new ATOM 573 N ILE A 38 9.726 14.583 -11.855 1.00 23.32 N ATOM 574 CA ILE A 38 9.141 15.450 -12.869 1.00 61.15 C ATOM 575 C ILE A 38 8.981 14.714 -14.195 1.00 61.05 C ATOM 576 O ILE A 38 9.903 14.042 -14.660 1.00 63.40 O ATOM 577 CB ILE A 38 9.997 16.711 -13.094 1.00 53.54 C ATOM 578 CG1 ILE A 38 10.122 17.508 -11.795 1.00 4.53 C ATOM 579 CG2 ILE A 38 9.392 17.571 -14.195 1.00 23.51 C ATOM 580 CD1 ILE A 38 11.531 17.555 -11.249 1.00 64.54 C ATOM 0 H ILE A 38 10.647 14.216 -12.094 1.00 23.32 H new ATOM 0 HA ILE A 38 8.159 15.749 -12.501 1.00 61.15 H new ATOM 0 HB ILE A 38 10.995 16.404 -13.406 1.00 53.54 H new ATOM 0 HG12 ILE A 38 9.774 18.526 -11.968 1.00 4.53 H new ATOM 0 HG13 ILE A 38 9.464 17.069 -11.044 1.00 4.53 H new ATOM 0 HG21 ILE A 38 10.007 18.458 -14.343 1.00 23.51 H new ATOM 0 HG22 ILE A 38 9.351 16.999 -15.122 1.00 23.51 H new ATOM 0 HG23 ILE A 38 8.384 17.872 -13.909 1.00 23.51 H new ATOM 0 HD11 ILE A 38 11.545 18.137 -10.327 1.00 64.54 H new ATOM 0 HD12 ILE A 38 11.876 16.541 -11.044 1.00 64.54 H new ATOM 0 HD13 ILE A 38 12.190 18.021 -11.982 1.00 64.54 H new ATOM 592 N VAL A 39 7.806 14.847 -14.801 1.00 54.34 N ATOM 593 CA VAL A 39 7.526 14.197 -16.077 1.00 21.12 C ATOM 594 C VAL A 39 6.832 15.153 -17.041 1.00 20.43 C ATOM 595 O VAL A 39 6.284 16.174 -16.629 1.00 24.54 O ATOM 596 CB VAL A 39 6.646 12.947 -15.888 1.00 70.31 C ATOM 597 CG1 VAL A 39 7.200 12.065 -14.780 1.00 61.54 C ATOM 598 CG2 VAL A 39 5.209 13.348 -15.593 1.00 1.42 C ATOM 0 H VAL A 39 7.032 15.399 -14.430 1.00 54.34 H new ATOM 0 HA VAL A 39 8.486 13.897 -16.497 1.00 21.12 H new ATOM 0 HB VAL A 39 6.657 12.373 -16.815 1.00 70.31 H new ATOM 0 HG11 VAL A 39 6.565 11.187 -14.662 1.00 61.54 H new ATOM 0 HG12 VAL A 39 8.211 11.749 -15.038 1.00 61.54 H new ATOM 0 HG13 VAL A 39 7.222 12.626 -13.845 1.00 61.54 H new ATOM 0 HG21 VAL A 39 4.601 12.453 -15.462 1.00 1.42 H new ATOM 0 HG22 VAL A 39 5.178 13.944 -14.681 1.00 1.42 H new ATOM 0 HG23 VAL A 39 4.817 13.935 -16.424 1.00 1.42 H new ATOM 608 N GLU A 40 6.860 14.813 -18.326 1.00 35.32 N ATOM 609 CA GLU A 40 6.234 15.643 -19.348 1.00 34.34 C ATOM 610 C GLU A 40 4.885 15.064 -19.766 1.00 41.33 C ATOM 611 O GLU A 40 4.787 13.896 -20.139 1.00 15.32 O ATOM 612 CB GLU A 40 7.150 15.764 -20.568 1.00 44.44 C ATOM 613 CG GLU A 40 6.574 16.631 -21.677 1.00 10.24 C ATOM 614 CD GLU A 40 5.696 15.847 -22.633 1.00 20.13 C ATOM 615 OE1 GLU A 40 6.245 15.051 -23.423 1.00 13.12 O ATOM 616 OE2 GLU A 40 4.461 16.030 -22.591 1.00 60.35 O ATOM 0 H GLU A 40 7.309 13.970 -18.683 1.00 35.32 H new ATOM 0 HA GLU A 40 6.070 16.635 -18.926 1.00 34.34 H new ATOM 0 HB2 GLU A 40 8.107 16.179 -20.253 1.00 44.44 H new ATOM 0 HB3 GLU A 40 7.349 14.768 -20.963 1.00 44.44 H new ATOM 0 HG2 GLU A 40 5.992 17.440 -21.236 1.00 10.24 H new ATOM 0 HG3 GLU A 40 7.390 17.092 -22.234 1.00 10.24 H new ATOM 623 N TYR A 41 3.848 15.892 -19.700 1.00 43.25 N ATOM 624 CA TYR A 41 2.504 15.464 -20.069 1.00 10.31 C ATOM 625 C TYR A 41 1.775 16.561 -20.838 1.00 52.51 C ATOM 626 O TYR A 41 1.693 17.702 -20.387 1.00 63.03 O ATOM 627 CB TYR A 41 1.707 15.085 -18.821 1.00 22.34 C ATOM 628 CG TYR A 41 0.245 14.812 -19.094 1.00 60.32 C ATOM 629 CD1 TYR A 41 -0.674 15.851 -19.166 1.00 23.44 C ATOM 630 CD2 TYR A 41 -0.217 13.515 -19.282 1.00 22.21 C ATOM 631 CE1 TYR A 41 -2.012 15.606 -19.415 1.00 73.35 C ATOM 632 CE2 TYR A 41 -1.550 13.261 -19.534 1.00 4.12 C ATOM 633 CZ TYR A 41 -2.444 14.310 -19.599 1.00 21.12 C ATOM 634 OH TYR A 41 -3.774 14.062 -19.848 1.00 33.14 O ATOM 0 H TYR A 41 3.913 16.863 -19.394 1.00 43.25 H new ATOM 0 HA TYR A 41 2.593 14.590 -20.715 1.00 10.31 H new ATOM 0 HB2 TYR A 41 2.155 14.200 -18.370 1.00 22.34 H new ATOM 0 HB3 TYR A 41 1.787 15.890 -18.091 1.00 22.34 H new ATOM 0 HD1 TYR A 41 -0.338 16.868 -19.025 1.00 23.44 H new ATOM 0 HD2 TYR A 41 0.479 12.691 -19.230 1.00 22.21 H new ATOM 0 HE1 TYR A 41 -2.714 16.425 -19.465 1.00 73.35 H new ATOM 0 HE2 TYR A 41 -1.891 12.247 -19.680 1.00 4.12 H new ATOM 0 HH TYR A 41 -3.913 13.098 -19.955 1.00 33.14 H new ATOM 644 N ASN A 42 1.244 16.204 -22.004 1.00 62.11 N ATOM 645 CA ASN A 42 0.520 17.157 -22.837 1.00 52.25 C ATOM 646 C ASN A 42 1.380 18.382 -23.136 1.00 32.30 C ATOM 647 O ASN A 42 0.871 19.493 -23.274 1.00 3.05 O ATOM 648 CB ASN A 42 -0.777 17.586 -22.149 1.00 64.24 C ATOM 649 CG ASN A 42 -1.714 18.321 -23.088 1.00 71.22 C ATOM 650 OD1 ASN A 42 -1.553 18.272 -24.309 1.00 21.54 O ATOM 651 ND2 ASN A 42 -2.700 19.007 -22.522 1.00 52.32 N ATOM 0 H ASN A 42 1.302 15.263 -22.392 1.00 62.11 H new ATOM 0 HA ASN A 42 0.278 16.666 -23.780 1.00 52.25 H new ATOM 0 HB2 ASN A 42 -1.282 16.706 -21.751 1.00 64.24 H new ATOM 0 HB3 ASN A 42 -0.540 18.228 -21.301 1.00 64.24 H new ATOM 0 HD21 ASN A 42 -3.362 19.521 -23.103 1.00 52.32 H new ATOM 0 HD22 ASN A 42 -2.795 19.020 -21.507 1.00 52.32 H new ATOM 658 N GLY A 43 2.690 18.169 -23.237 1.00 3.25 N ATOM 659 CA GLY A 43 3.600 19.264 -23.519 1.00 2.13 C ATOM 660 C GLY A 43 3.818 20.160 -22.316 1.00 33.40 C ATOM 661 O GLY A 43 4.202 21.321 -22.458 1.00 71.13 O ATOM 0 H GLY A 43 3.136 17.258 -23.129 1.00 3.25 H new ATOM 0 HA2 GLY A 43 4.558 18.861 -23.847 1.00 2.13 H new ATOM 0 HA3 GLY A 43 3.205 19.857 -24.344 1.00 2.13 H new ATOM 665 N LYS A 44 3.574 19.621 -21.126 1.00 33.11 N ATOM 666 CA LYS A 44 3.747 20.380 -19.892 1.00 14.34 C ATOM 667 C LYS A 44 4.789 19.723 -18.992 1.00 60.22 C ATOM 668 O LYS A 44 5.391 18.712 -19.356 1.00 42.13 O ATOM 669 CB LYS A 44 2.414 20.492 -19.149 1.00 25.05 C ATOM 670 CG LYS A 44 1.372 21.312 -19.890 1.00 5.03 C ATOM 671 CD LYS A 44 0.772 22.388 -18.999 1.00 42.14 C ATOM 672 CE LYS A 44 -0.727 22.521 -19.218 1.00 55.00 C ATOM 673 NZ LYS A 44 -1.361 23.400 -18.198 1.00 62.31 N ATOM 0 H LYS A 44 3.256 18.662 -20.990 1.00 33.11 H new ATOM 0 HA LYS A 44 4.096 21.379 -20.153 1.00 14.34 H new ATOM 0 HB2 LYS A 44 2.020 19.491 -18.974 1.00 25.05 H new ATOM 0 HB3 LYS A 44 2.589 20.941 -18.171 1.00 25.05 H new ATOM 0 HG2 LYS A 44 1.827 21.775 -20.765 1.00 5.03 H new ATOM 0 HG3 LYS A 44 0.581 20.655 -20.252 1.00 5.03 H new ATOM 0 HD2 LYS A 44 0.968 22.148 -17.954 1.00 42.14 H new ATOM 0 HD3 LYS A 44 1.257 23.343 -19.203 1.00 42.14 H new ATOM 0 HE2 LYS A 44 -0.914 22.926 -20.213 1.00 55.00 H new ATOM 0 HE3 LYS A 44 -1.188 21.534 -19.184 1.00 55.00 H new ATOM 0 HZ1 LYS A 44 -2.383 23.465 -18.382 1.00 62.31 H new ATOM 0 HZ2 LYS A 44 -1.205 23.001 -17.250 1.00 62.31 H new ATOM 0 HZ3 LYS A 44 -0.939 24.349 -18.248 1.00 62.31 H new ATOM 687 N LEU A 45 4.997 20.303 -17.816 1.00 25.31 N ATOM 688 CA LEU A 45 5.966 19.774 -16.862 1.00 31.14 C ATOM 689 C LEU A 45 5.433 19.868 -15.435 1.00 42.24 C ATOM 690 O LEU A 45 5.272 20.962 -14.893 1.00 52.32 O ATOM 691 CB LEU A 45 7.289 20.532 -16.975 1.00 41.00 C ATOM 692 CG LEU A 45 8.299 19.973 -17.977 1.00 73.23 C ATOM 693 CD1 LEU A 45 9.556 20.830 -18.003 1.00 54.53 C ATOM 694 CD2 LEU A 45 8.644 18.529 -17.637 1.00 44.34 C ATOM 0 H LEU A 45 4.508 21.140 -17.499 1.00 25.31 H new ATOM 0 HA LEU A 45 6.135 18.724 -17.099 1.00 31.14 H new ATOM 0 HB2 LEU A 45 7.071 21.565 -17.247 1.00 41.00 H new ATOM 0 HB3 LEU A 45 7.757 20.554 -15.991 1.00 41.00 H new ATOM 0 HG LEU A 45 7.848 19.995 -18.969 1.00 73.23 H new ATOM 0 HD11 LEU A 45 10.263 20.417 -18.722 1.00 54.53 H new ATOM 0 HD12 LEU A 45 9.296 21.848 -18.294 1.00 54.53 H new ATOM 0 HD13 LEU A 45 10.010 20.840 -17.012 1.00 54.53 H new ATOM 0 HD21 LEU A 45 9.364 18.147 -18.361 1.00 44.34 H new ATOM 0 HD22 LEU A 45 9.075 18.484 -16.637 1.00 44.34 H new ATOM 0 HD23 LEU A 45 7.740 17.921 -17.670 1.00 44.34 H new ATOM 706 N TYR A 46 5.163 18.716 -14.833 1.00 52.52 N ATOM 707 CA TYR A 46 4.649 18.668 -13.470 1.00 2.12 C ATOM 708 C TYR A 46 5.620 17.939 -12.546 1.00 14.02 C ATOM 709 O TYR A 46 6.433 17.129 -12.993 1.00 53.04 O ATOM 710 CB TYR A 46 3.284 17.976 -13.441 1.00 23.30 C ATOM 711 CG TYR A 46 2.255 18.632 -14.332 1.00 45.42 C ATOM 712 CD1 TYR A 46 1.501 19.709 -13.881 1.00 44.20 C ATOM 713 CD2 TYR A 46 2.035 18.176 -15.626 1.00 50.23 C ATOM 714 CE1 TYR A 46 0.558 20.311 -14.692 1.00 11.02 C ATOM 715 CE2 TYR A 46 1.096 18.774 -16.444 1.00 12.34 C ATOM 716 CZ TYR A 46 0.359 19.840 -15.973 1.00 61.35 C ATOM 717 OH TYR A 46 -0.579 20.437 -16.785 1.00 34.54 O ATOM 0 H TYR A 46 5.292 17.802 -15.268 1.00 52.52 H new ATOM 0 HA TYR A 46 4.538 19.693 -13.115 1.00 2.12 H new ATOM 0 HB2 TYR A 46 3.406 16.937 -13.745 1.00 23.30 H new ATOM 0 HB3 TYR A 46 2.912 17.967 -12.416 1.00 23.30 H new ATOM 0 HD1 TYR A 46 1.655 20.082 -12.879 1.00 44.20 H new ATOM 0 HD2 TYR A 46 2.608 17.340 -15.999 1.00 50.23 H new ATOM 0 HE1 TYR A 46 -0.020 21.146 -14.325 1.00 11.02 H new ATOM 0 HE2 TYR A 46 0.940 18.408 -17.448 1.00 12.34 H new ATOM 0 HH TYR A 46 -0.593 19.986 -17.655 1.00 34.54 H new ATOM 727 N LYS A 47 5.530 18.231 -11.253 1.00 44.53 N ATOM 728 CA LYS A 47 6.397 17.604 -10.264 1.00 62.21 C ATOM 729 C LYS A 47 5.586 17.078 -9.084 1.00 4.42 C ATOM 730 O LYS A 47 4.901 17.839 -8.400 1.00 54.41 O ATOM 731 CB LYS A 47 7.447 18.602 -9.769 1.00 45.45 C ATOM 732 CG LYS A 47 8.233 18.112 -8.566 1.00 71.13 C ATOM 733 CD LYS A 47 9.630 18.710 -8.533 1.00 65.11 C ATOM 734 CE LYS A 47 9.743 19.803 -7.481 1.00 11.30 C ATOM 735 NZ LYS A 47 11.048 20.516 -7.559 1.00 2.31 N ATOM 0 H LYS A 47 4.864 18.899 -10.866 1.00 44.53 H new ATOM 0 HA LYS A 47 6.900 16.763 -10.741 1.00 62.21 H new ATOM 0 HB2 LYS A 47 8.140 18.820 -10.581 1.00 45.45 H new ATOM 0 HB3 LYS A 47 6.953 19.539 -9.512 1.00 45.45 H new ATOM 0 HG2 LYS A 47 7.702 18.375 -7.651 1.00 71.13 H new ATOM 0 HG3 LYS A 47 8.302 17.025 -8.593 1.00 71.13 H new ATOM 0 HD2 LYS A 47 10.358 17.926 -8.324 1.00 65.11 H new ATOM 0 HD3 LYS A 47 9.875 19.120 -9.513 1.00 65.11 H new ATOM 0 HE2 LYS A 47 8.930 20.518 -7.611 1.00 11.30 H new ATOM 0 HE3 LYS A 47 9.627 19.366 -6.489 1.00 11.30 H new ATOM 0 HZ1 LYS A 47 11.085 21.253 -6.826 1.00 2.31 H new ATOM 0 HZ2 LYS A 47 11.823 19.839 -7.409 1.00 2.31 H new ATOM 0 HZ3 LYS A 47 11.148 20.955 -8.496 1.00 2.31 H new ATOM 749 N ALA A 48 5.670 15.772 -8.850 1.00 2.44 N ATOM 750 CA ALA A 48 4.946 15.146 -7.750 1.00 53.51 C ATOM 751 C ALA A 48 5.385 15.717 -6.407 1.00 63.33 C ATOM 752 O ALA A 48 6.538 15.562 -6.002 1.00 2.00 O ATOM 753 CB ALA A 48 5.149 13.638 -7.777 1.00 63.01 C ATOM 0 H ALA A 48 6.232 15.128 -9.407 1.00 2.44 H new ATOM 0 HA ALA A 48 3.885 15.362 -7.876 1.00 53.51 H new ATOM 0 HB1 ALA A 48 4.603 13.183 -6.951 1.00 63.01 H new ATOM 0 HB2 ALA A 48 4.779 13.238 -8.721 1.00 63.01 H new ATOM 0 HB3 ALA A 48 6.211 13.412 -7.679 1.00 63.01 H new ATOM 759 N LYS A 49 4.461 16.380 -5.721 1.00 25.44 N ATOM 760 CA LYS A 49 4.752 16.975 -4.421 1.00 71.34 C ATOM 761 C LYS A 49 5.191 15.910 -3.421 1.00 45.42 C ATOM 762 O LYS A 49 6.181 16.085 -2.710 1.00 33.24 O ATOM 763 CB LYS A 49 3.522 17.714 -3.889 1.00 65.33 C ATOM 764 CG LYS A 49 2.853 18.604 -4.922 1.00 41.41 C ATOM 765 CD LYS A 49 2.015 19.688 -4.266 1.00 51.54 C ATOM 766 CE LYS A 49 2.126 21.007 -5.016 1.00 25.15 C ATOM 767 NZ LYS A 49 1.550 22.138 -4.236 1.00 43.34 N ATOM 0 H LYS A 49 3.503 16.519 -6.043 1.00 25.44 H new ATOM 0 HA LYS A 49 5.568 17.686 -4.549 1.00 71.34 H new ATOM 0 HB2 LYS A 49 2.798 16.984 -3.527 1.00 65.33 H new ATOM 0 HB3 LYS A 49 3.816 18.322 -3.033 1.00 65.33 H new ATOM 0 HG2 LYS A 49 3.613 19.063 -5.554 1.00 41.41 H new ATOM 0 HG3 LYS A 49 2.221 17.998 -5.571 1.00 41.41 H new ATOM 0 HD2 LYS A 49 0.972 19.373 -4.233 1.00 51.54 H new ATOM 0 HD3 LYS A 49 2.339 19.826 -3.234 1.00 51.54 H new ATOM 0 HE2 LYS A 49 3.174 21.213 -5.235 1.00 25.15 H new ATOM 0 HE3 LYS A 49 1.610 20.925 -5.973 1.00 25.15 H new ATOM 0 HZ1 LYS A 49 1.645 23.019 -4.780 1.00 43.34 H new ATOM 0 HZ2 LYS A 49 0.544 21.953 -4.048 1.00 43.34 H new ATOM 0 HZ3 LYS A 49 2.059 22.232 -3.334 1.00 43.34 H new ATOM 781 N TYR A 50 4.450 14.810 -3.372 1.00 54.33 N ATOM 782 CA TYR A 50 4.762 13.717 -2.459 1.00 61.11 C ATOM 783 C TYR A 50 4.447 12.367 -3.096 1.00 73.04 C ATOM 784 O TYR A 50 3.862 12.300 -4.177 1.00 3.14 O ATOM 785 CB TYR A 50 3.977 13.875 -1.156 1.00 3.15 C ATOM 786 CG TYR A 50 2.520 13.490 -1.277 1.00 2.55 C ATOM 787 CD1 TYR A 50 1.679 14.145 -2.168 1.00 14.14 C ATOM 788 CD2 TYR A 50 1.984 12.470 -0.500 1.00 12.33 C ATOM 789 CE1 TYR A 50 0.347 13.797 -2.281 1.00 70.44 C ATOM 790 CE2 TYR A 50 0.653 12.115 -0.607 1.00 35.02 C ATOM 791 CZ TYR A 50 -0.162 12.781 -1.499 1.00 73.34 C ATOM 792 OH TYR A 50 -1.487 12.430 -1.610 1.00 5.33 O ATOM 0 H TYR A 50 3.628 14.651 -3.954 1.00 54.33 H new ATOM 0 HA TYR A 50 5.829 13.753 -2.240 1.00 61.11 H new ATOM 0 HB2 TYR A 50 4.443 13.263 -0.384 1.00 3.15 H new ATOM 0 HB3 TYR A 50 4.044 14.911 -0.824 1.00 3.15 H new ATOM 0 HD1 TYR A 50 2.074 14.940 -2.783 1.00 14.14 H new ATOM 0 HD2 TYR A 50 2.619 11.946 0.199 1.00 12.33 H new ATOM 0 HE1 TYR A 50 -0.293 14.318 -2.978 1.00 70.44 H new ATOM 0 HE2 TYR A 50 0.253 11.320 0.005 1.00 35.02 H new ATOM 0 HH TYR A 50 -1.684 11.697 -0.991 1.00 5.33 H new ATOM 802 N TRP A 51 4.841 11.295 -2.418 1.00 10.33 N ATOM 803 CA TRP A 51 4.601 9.946 -2.916 1.00 2.14 C ATOM 804 C TRP A 51 3.138 9.761 -3.305 1.00 51.12 C ATOM 805 O TRP A 51 2.249 9.789 -2.453 1.00 61.21 O ATOM 806 CB TRP A 51 4.994 8.913 -1.860 1.00 12.25 C ATOM 807 CG TRP A 51 5.632 7.685 -2.437 1.00 11.51 C ATOM 808 CD1 TRP A 51 6.895 7.580 -2.946 1.00 41.35 C ATOM 809 CD2 TRP A 51 5.036 6.390 -2.568 1.00 72.10 C ATOM 810 NE1 TRP A 51 7.121 6.298 -3.384 1.00 15.33 N ATOM 811 CE2 TRP A 51 5.996 5.548 -3.163 1.00 3.13 C ATOM 812 CE3 TRP A 51 3.787 5.859 -2.237 1.00 54.32 C ATOM 813 CZ2 TRP A 51 5.742 4.206 -3.434 1.00 74.13 C ATOM 814 CZ3 TRP A 51 3.536 4.527 -2.508 1.00 61.23 C ATOM 815 CH2 TRP A 51 4.510 3.712 -3.101 1.00 22.33 C ATOM 0 H TRP A 51 5.328 11.334 -1.522 1.00 10.33 H new ATOM 0 HA TRP A 51 5.215 9.799 -3.804 1.00 2.14 H new ATOM 0 HB2 TRP A 51 5.683 9.373 -1.151 1.00 12.25 H new ATOM 0 HB3 TRP A 51 4.106 8.622 -1.298 1.00 12.25 H new ATOM 0 HD1 TRP A 51 7.611 8.387 -2.997 1.00 41.35 H new ATOM 0 HE1 TRP A 51 7.986 5.959 -3.805 1.00 15.33 H new ATOM 0 HE3 TRP A 51 3.031 6.478 -1.777 1.00 54.32 H new ATOM 0 HZ2 TRP A 51 6.491 3.577 -3.891 1.00 74.13 H new ATOM 0 HZ3 TRP A 51 2.573 4.107 -2.259 1.00 61.23 H new ATOM 0 HH2 TRP A 51 4.284 2.675 -3.299 1.00 22.33 H new ATOM 826 N THR A 52 2.893 9.571 -4.599 1.00 23.43 N ATOM 827 CA THR A 52 1.537 9.383 -5.100 1.00 74.34 C ATOM 828 C THR A 52 1.548 8.737 -6.480 1.00 3.44 C ATOM 829 O THR A 52 2.522 8.850 -7.224 1.00 22.11 O ATOM 830 CB THR A 52 0.777 10.720 -5.177 1.00 1.43 C ATOM 831 OG1 THR A 52 0.976 11.468 -3.971 1.00 53.44 O ATOM 832 CG2 THR A 52 -0.711 10.484 -5.393 1.00 71.50 C ATOM 0 H THR A 52 3.616 9.543 -5.318 1.00 23.43 H new ATOM 0 HA THR A 52 1.027 8.724 -4.397 1.00 74.34 H new ATOM 0 HB THR A 52 1.167 11.286 -6.023 1.00 1.43 H new ATOM 0 HG1 THR A 52 0.234 12.097 -3.850 1.00 53.44 H new ATOM 0 HG21 THR A 52 -1.228 11.442 -5.444 1.00 71.50 H new ATOM 0 HG22 THR A 52 -0.862 9.940 -6.326 1.00 71.50 H new ATOM 0 HG23 THR A 52 -1.111 9.900 -4.564 1.00 71.50 H new ATOM 840 N THR A 53 0.455 8.058 -6.819 1.00 5.04 N ATOM 841 CA THR A 53 0.338 7.392 -8.110 1.00 43.23 C ATOM 842 C THR A 53 -0.963 7.772 -8.807 1.00 51.14 C ATOM 843 O THR A 53 -2.045 7.348 -8.400 1.00 34.43 O ATOM 844 CB THR A 53 0.399 5.861 -7.960 1.00 12.15 C ATOM 845 OG1 THR A 53 -0.765 5.388 -7.272 1.00 41.35 O ATOM 846 CG2 THR A 53 1.648 5.441 -7.200 1.00 51.35 C ATOM 0 H THR A 53 -0.362 7.955 -6.216 1.00 5.04 H new ATOM 0 HA THR A 53 1.182 7.723 -8.715 1.00 43.23 H new ATOM 0 HB THR A 53 0.434 5.422 -8.957 1.00 12.15 H new ATOM 0 HG1 THR A 53 -1.454 6.085 -7.277 1.00 41.35 H new ATOM 0 HG21 THR A 53 1.669 4.355 -7.107 1.00 51.35 H new ATOM 0 HG22 THR A 53 2.533 5.776 -7.741 1.00 51.35 H new ATOM 0 HG23 THR A 53 1.638 5.891 -6.207 1.00 51.35 H new ATOM 854 N SER A 54 -0.851 8.573 -9.863 1.00 2.22 N ATOM 855 CA SER A 54 -2.021 9.012 -10.616 1.00 53.33 C ATOM 856 C SER A 54 -1.617 9.959 -11.742 1.00 14.31 C ATOM 857 O SER A 54 -0.620 10.676 -11.657 1.00 3.25 O ATOM 858 CB SER A 54 -3.022 9.702 -9.688 1.00 21.22 C ATOM 859 OG SER A 54 -4.256 9.006 -9.660 1.00 55.15 O ATOM 0 H SER A 54 0.037 8.931 -10.216 1.00 2.22 H new ATOM 0 HA SER A 54 -2.491 8.132 -11.055 1.00 53.33 H new ATOM 0 HB2 SER A 54 -2.610 9.758 -8.681 1.00 21.22 H new ATOM 0 HB3 SER A 54 -3.186 10.726 -10.023 1.00 21.22 H new ATOM 0 HG SER A 54 -4.125 8.125 -9.252 1.00 55.15 H new ATOM 865 N PRO A 55 -2.409 9.961 -12.824 1.00 41.42 N ATOM 866 CA PRO A 55 -2.156 10.814 -13.989 1.00 62.25 C ATOM 867 C PRO A 55 -2.395 12.290 -13.690 1.00 1.11 C ATOM 868 O PRO A 55 -3.216 12.651 -12.846 1.00 43.24 O ATOM 869 CB PRO A 55 -3.163 10.309 -15.025 1.00 34.12 C ATOM 870 CG PRO A 55 -4.264 9.708 -14.221 1.00 72.23 C ATOM 871 CD PRO A 55 -3.614 9.131 -12.995 1.00 14.24 C ATOM 0 HA PRO A 55 -1.119 10.755 -14.319 1.00 62.25 H new ATOM 0 HB2 PRO A 55 -3.529 11.123 -15.651 1.00 34.12 H new ATOM 0 HB3 PRO A 55 -2.711 9.573 -15.690 1.00 34.12 H new ATOM 0 HG2 PRO A 55 -5.006 10.460 -13.952 1.00 72.23 H new ATOM 0 HG3 PRO A 55 -4.784 8.935 -14.787 1.00 72.23 H new ATOM 0 HD2 PRO A 55 -4.270 9.191 -12.126 1.00 14.24 H new ATOM 0 HD3 PRO A 55 -3.361 8.079 -13.131 1.00 14.24 H new ATOM 879 N PRO A 56 -1.663 13.164 -14.395 1.00 42.43 N ATOM 880 CA PRO A 56 -1.780 14.615 -14.223 1.00 23.42 C ATOM 881 C PRO A 56 -3.107 15.157 -14.743 1.00 52.53 C ATOM 882 O PRO A 56 -3.539 14.815 -15.844 1.00 53.42 O ATOM 883 CB PRO A 56 -0.616 15.166 -15.051 1.00 43.32 C ATOM 884 CG PRO A 56 -0.353 14.119 -16.078 1.00 33.33 C ATOM 885 CD PRO A 56 -0.666 12.804 -15.417 1.00 24.22 C ATOM 0 HA PRO A 56 -1.748 14.904 -13.172 1.00 23.42 H new ATOM 0 HB2 PRO A 56 -0.875 16.118 -15.514 1.00 43.32 H new ATOM 0 HB3 PRO A 56 0.263 15.342 -14.431 1.00 43.32 H new ATOM 0 HG2 PRO A 56 -0.976 14.271 -16.959 1.00 33.33 H new ATOM 0 HG3 PRO A 56 0.684 14.151 -16.412 1.00 33.33 H new ATOM 0 HD2 PRO A 56 -1.064 12.081 -16.129 1.00 24.22 H new ATOM 0 HD3 PRO A 56 0.223 12.357 -14.971 1.00 24.22 H new ATOM 893 N SER A 57 -3.750 16.002 -13.945 1.00 43.33 N ATOM 894 CA SER A 57 -5.031 16.588 -14.324 1.00 51.35 C ATOM 895 C SER A 57 -5.588 17.453 -13.198 1.00 62.44 C ATOM 896 O SER A 57 -5.525 18.682 -13.255 1.00 32.02 O ATOM 897 CB SER A 57 -6.033 15.489 -14.682 1.00 23.41 C ATOM 898 OG SER A 57 -6.210 15.397 -16.084 1.00 10.34 O ATOM 0 H SER A 57 -3.405 16.297 -13.031 1.00 43.33 H new ATOM 0 HA SER A 57 -4.869 17.220 -15.197 1.00 51.35 H new ATOM 0 HB2 SER A 57 -5.683 14.533 -14.293 1.00 23.41 H new ATOM 0 HB3 SER A 57 -6.991 15.696 -14.204 1.00 23.41 H new ATOM 0 HG SER A 57 -5.357 15.166 -16.507 1.00 10.34 H new ATOM 904 N ASP A 58 -6.132 16.804 -12.175 1.00 60.32 N ATOM 905 CA ASP A 58 -6.699 17.512 -11.034 1.00 42.42 C ATOM 906 C ASP A 58 -6.256 16.873 -9.722 1.00 71.40 C ATOM 907 O ASP A 58 -6.756 15.817 -9.335 1.00 31.33 O ATOM 908 CB ASP A 58 -8.226 17.522 -11.120 1.00 72.15 C ATOM 909 CG ASP A 58 -8.739 18.454 -12.200 1.00 64.31 C ATOM 910 OD1 ASP A 58 -8.519 19.678 -12.080 1.00 64.25 O ATOM 911 OD2 ASP A 58 -9.360 17.962 -13.164 1.00 13.24 O ATOM 0 H ASP A 58 -6.192 15.788 -12.113 1.00 60.32 H new ATOM 0 HA ASP A 58 -6.334 18.539 -11.058 1.00 42.42 H new ATOM 0 HB2 ASP A 58 -8.582 16.511 -11.317 1.00 72.15 H new ATOM 0 HB3 ASP A 58 -8.639 17.824 -10.158 1.00 72.15 H new ATOM 916 N ASP A 59 -5.313 17.518 -9.044 1.00 61.30 N ATOM 917 CA ASP A 59 -4.801 17.013 -7.776 1.00 4.12 C ATOM 918 C ASP A 59 -5.134 17.970 -6.635 1.00 41.20 C ATOM 919 O ASP A 59 -4.322 18.806 -6.236 1.00 35.01 O ATOM 920 CB ASP A 59 -3.288 16.805 -7.858 1.00 53.21 C ATOM 921 CG ASP A 59 -2.885 15.958 -9.050 1.00 24.44 C ATOM 922 OD1 ASP A 59 -3.022 14.719 -8.971 1.00 52.15 O ATOM 923 OD2 ASP A 59 -2.433 16.536 -10.061 1.00 34.34 O ATOM 0 H ASP A 59 -4.888 18.392 -9.352 1.00 61.30 H new ATOM 0 HA ASP A 59 -5.281 16.055 -7.575 1.00 4.12 H new ATOM 0 HB2 ASP A 59 -2.794 17.774 -7.921 1.00 53.21 H new ATOM 0 HB3 ASP A 59 -2.939 16.328 -6.942 1.00 53.21 H new ATOM 928 N PRO A 60 -6.356 17.848 -6.098 1.00 3.33 N ATOM 929 CA PRO A 60 -6.825 18.695 -4.996 1.00 11.24 C ATOM 930 C PRO A 60 -6.111 18.387 -3.685 1.00 31.03 C ATOM 931 O PRO A 60 -6.263 19.110 -2.699 1.00 50.34 O ATOM 932 CB PRO A 60 -8.312 18.348 -4.890 1.00 12.03 C ATOM 933 CG PRO A 60 -8.420 16.969 -5.446 1.00 5.53 C ATOM 934 CD PRO A 60 -7.376 16.874 -6.524 1.00 64.21 C ATOM 0 HA PRO A 60 -6.632 19.751 -5.183 1.00 11.24 H new ATOM 0 HB2 PRO A 60 -8.655 18.386 -3.856 1.00 12.03 H new ATOM 0 HB3 PRO A 60 -8.924 19.052 -5.455 1.00 12.03 H new ATOM 0 HG2 PRO A 60 -8.250 16.221 -4.671 1.00 5.53 H new ATOM 0 HG3 PRO A 60 -9.416 16.788 -5.850 1.00 5.53 H new ATOM 0 HD2 PRO A 60 -6.965 15.867 -6.597 1.00 64.21 H new ATOM 0 HD3 PRO A 60 -7.785 17.123 -7.503 1.00 64.21 H new ATOM 942 N TYR A 61 -5.333 17.311 -3.679 1.00 20.55 N ATOM 943 CA TYR A 61 -4.596 16.907 -2.487 1.00 13.25 C ATOM 944 C TYR A 61 -3.124 17.289 -2.601 1.00 34.12 C ATOM 945 O TYR A 61 -2.286 16.812 -1.836 1.00 0.52 O ATOM 946 CB TYR A 61 -4.728 15.399 -2.267 1.00 2.30 C ATOM 947 CG TYR A 61 -4.913 14.615 -3.546 1.00 54.21 C ATOM 948 CD1 TYR A 61 -6.176 14.435 -4.099 1.00 34.52 C ATOM 949 CD2 TYR A 61 -3.825 14.051 -4.203 1.00 62.14 C ATOM 950 CE1 TYR A 61 -6.349 13.718 -5.266 1.00 50.25 C ATOM 951 CE2 TYR A 61 -3.990 13.335 -5.373 1.00 60.40 C ATOM 952 CZ TYR A 61 -5.253 13.171 -5.900 1.00 51.04 C ATOM 953 OH TYR A 61 -5.420 12.457 -7.065 1.00 3.21 O ATOM 0 H TYR A 61 -5.196 16.702 -4.486 1.00 20.55 H new ATOM 0 HA TYR A 61 -5.023 17.431 -1.632 1.00 13.25 H new ATOM 0 HB2 TYR A 61 -3.838 15.036 -1.754 1.00 2.30 H new ATOM 0 HB3 TYR A 61 -5.576 15.209 -1.608 1.00 2.30 H new ATOM 0 HD1 TYR A 61 -7.037 14.864 -3.607 1.00 34.52 H new ATOM 0 HD2 TYR A 61 -2.834 14.175 -3.792 1.00 62.14 H new ATOM 0 HE1 TYR A 61 -7.338 13.586 -5.680 1.00 50.25 H new ATOM 0 HE2 TYR A 61 -3.134 12.906 -5.872 1.00 60.40 H new ATOM 0 HH TYR A 61 -4.548 12.141 -7.383 1.00 3.21 H new ATOM 963 N GLY A 62 -2.816 18.153 -3.563 1.00 20.32 N ATOM 964 CA GLY A 62 -1.445 18.586 -3.760 1.00 60.53 C ATOM 965 C GLY A 62 -0.515 17.435 -4.088 1.00 52.44 C ATOM 966 O GLY A 62 0.534 17.277 -3.463 1.00 54.52 O ATOM 0 H GLY A 62 -3.491 18.561 -4.209 1.00 20.32 H new ATOM 0 HA2 GLY A 62 -1.411 19.318 -4.567 1.00 60.53 H new ATOM 0 HA3 GLY A 62 -1.093 19.088 -2.859 1.00 60.53 H new ATOM 970 N SER A 63 -0.900 16.628 -5.071 1.00 51.50 N ATOM 971 CA SER A 63 -0.096 15.481 -5.479 1.00 21.35 C ATOM 972 C SER A 63 0.884 15.869 -6.581 1.00 53.54 C ATOM 973 O SER A 63 1.912 15.218 -6.771 1.00 65.23 O ATOM 974 CB SER A 63 -0.998 14.343 -5.960 1.00 50.42 C ATOM 975 OG SER A 63 -0.454 13.710 -7.106 1.00 23.42 O ATOM 0 H SER A 63 -1.764 16.747 -5.600 1.00 51.50 H new ATOM 0 HA SER A 63 0.473 15.142 -4.613 1.00 21.35 H new ATOM 0 HB2 SER A 63 -1.123 13.612 -5.162 1.00 50.42 H new ATOM 0 HB3 SER A 63 -1.989 14.734 -6.192 1.00 50.42 H new ATOM 0 HG SER A 63 -0.565 14.293 -7.886 1.00 23.42 H new ATOM 981 N TRP A 64 0.558 16.934 -7.305 1.00 71.44 N ATOM 982 CA TRP A 64 1.410 17.410 -8.390 1.00 51.34 C ATOM 983 C TRP A 64 1.616 18.918 -8.300 1.00 24.14 C ATOM 984 O TRP A 64 0.818 19.625 -7.686 1.00 24.44 O ATOM 985 CB TRP A 64 0.796 17.047 -9.744 1.00 30.44 C ATOM 986 CG TRP A 64 1.043 15.624 -10.145 1.00 42.23 C ATOM 987 CD1 TRP A 64 0.156 14.587 -10.074 1.00 23.22 C ATOM 988 CD2 TRP A 64 2.256 15.081 -10.678 1.00 44.22 C ATOM 989 NE1 TRP A 64 0.745 13.434 -10.531 1.00 32.24 N ATOM 990 CE2 TRP A 64 2.033 13.710 -10.908 1.00 0.23 C ATOM 991 CE3 TRP A 64 3.507 15.621 -10.986 1.00 62.32 C ATOM 992 CZ2 TRP A 64 3.016 12.873 -11.429 1.00 61.34 C ATOM 993 CZ3 TRP A 64 4.483 14.789 -11.503 1.00 64.11 C ATOM 994 CH2 TRP A 64 4.233 13.428 -11.721 1.00 23.44 C ATOM 0 H TRP A 64 -0.289 17.484 -7.161 1.00 71.44 H new ATOM 0 HA TRP A 64 2.381 16.924 -8.296 1.00 51.34 H new ATOM 0 HB2 TRP A 64 -0.279 17.225 -9.707 1.00 30.44 H new ATOM 0 HB3 TRP A 64 1.203 17.709 -10.509 1.00 30.44 H new ATOM 0 HD1 TRP A 64 -0.859 14.663 -9.712 1.00 23.22 H new ATOM 0 HE1 TRP A 64 0.296 12.519 -10.582 1.00 32.24 H new ATOM 0 HE3 TRP A 64 3.708 16.670 -10.823 1.00 62.32 H new ATOM 0 HZ2 TRP A 64 2.825 11.823 -11.597 1.00 61.34 H new ATOM 0 HZ3 TRP A 64 5.454 15.195 -11.743 1.00 64.11 H new ATOM 0 HH2 TRP A 64 5.016 12.804 -12.127 1.00 23.44 H new ATOM 1005 N GLU A 65 2.690 19.403 -8.914 1.00 31.13 N ATOM 1006 CA GLU A 65 3.000 20.828 -8.900 1.00 14.22 C ATOM 1007 C GLU A 65 3.551 21.277 -10.250 1.00 72.21 C ATOM 1008 O GLU A 65 4.605 20.814 -10.688 1.00 14.25 O ATOM 1009 CB GLU A 65 4.009 21.143 -7.793 1.00 15.54 C ATOM 1010 CG GLU A 65 3.943 22.578 -7.302 1.00 62.51 C ATOM 1011 CD GLU A 65 5.100 22.935 -6.387 1.00 52.32 C ATOM 1012 OE1 GLU A 65 5.209 22.324 -5.304 1.00 14.55 O ATOM 1013 OE2 GLU A 65 5.895 23.825 -6.755 1.00 44.23 O ATOM 0 H GLU A 65 3.360 18.831 -9.427 1.00 31.13 H new ATOM 0 HA GLU A 65 2.077 21.373 -8.704 1.00 14.22 H new ATOM 0 HB2 GLU A 65 3.835 20.472 -6.952 1.00 15.54 H new ATOM 0 HB3 GLU A 65 5.015 20.939 -8.161 1.00 15.54 H new ATOM 0 HG2 GLU A 65 3.941 23.252 -8.159 1.00 62.51 H new ATOM 0 HG3 GLU A 65 3.004 22.734 -6.772 1.00 62.51 H new ATOM 1020 N TYR A 66 2.832 22.182 -10.904 1.00 60.31 N ATOM 1021 CA TYR A 66 3.247 22.693 -12.205 1.00 33.42 C ATOM 1022 C TYR A 66 4.448 23.624 -12.068 1.00 22.54 C ATOM 1023 O TYR A 66 4.340 24.718 -11.510 1.00 22.45 O ATOM 1024 CB TYR A 66 2.090 23.431 -12.880 1.00 30.40 C ATOM 1025 CG TYR A 66 2.518 24.285 -14.052 1.00 13.15 C ATOM 1026 CD1 TYR A 66 2.906 25.606 -13.871 1.00 62.00 C ATOM 1027 CD2 TYR A 66 2.535 23.768 -15.343 1.00 22.13 C ATOM 1028 CE1 TYR A 66 3.296 26.390 -14.940 1.00 21.55 C ATOM 1029 CE2 TYR A 66 2.925 24.544 -16.417 1.00 25.33 C ATOM 1030 CZ TYR A 66 3.304 25.854 -16.211 1.00 21.33 C ATOM 1031 OH TYR A 66 3.694 26.631 -17.277 1.00 13.42 O ATOM 0 H TYR A 66 1.959 22.577 -10.555 1.00 60.31 H new ATOM 0 HA TYR A 66 3.538 21.844 -12.824 1.00 33.42 H new ATOM 0 HB2 TYR A 66 1.355 22.702 -13.222 1.00 30.40 H new ATOM 0 HB3 TYR A 66 1.594 24.063 -12.143 1.00 30.40 H new ATOM 0 HD1 TYR A 66 2.903 26.028 -12.877 1.00 62.00 H new ATOM 0 HD2 TYR A 66 2.238 22.743 -15.508 1.00 22.13 H new ATOM 0 HE1 TYR A 66 3.593 27.416 -14.781 1.00 21.55 H new ATOM 0 HE2 TYR A 66 2.933 24.127 -17.413 1.00 25.33 H new ATOM 0 HH TYR A 66 3.644 26.104 -18.102 1.00 13.42 H new ATOM 1041 N LEU A 67 5.592 23.184 -12.579 1.00 22.20 N ATOM 1042 CA LEU A 67 6.814 23.977 -12.515 1.00 75.20 C ATOM 1043 C LEU A 67 7.105 24.640 -13.857 1.00 30.22 C ATOM 1044 O LEU A 67 7.982 25.497 -13.961 1.00 43.44 O ATOM 1045 CB LEU A 67 7.995 23.097 -12.102 1.00 34.53 C ATOM 1046 CG LEU A 67 7.700 22.025 -11.052 1.00 53.21 C ATOM 1047 CD1 LEU A 67 8.967 21.263 -10.694 1.00 44.31 C ATOM 1048 CD2 LEU A 67 7.084 22.652 -9.810 1.00 11.52 C ATOM 0 H LEU A 67 5.699 22.282 -13.043 1.00 22.20 H new ATOM 0 HA LEU A 67 6.671 24.758 -11.768 1.00 75.20 H new ATOM 0 HB2 LEU A 67 8.385 22.606 -12.993 1.00 34.53 H new ATOM 0 HB3 LEU A 67 8.787 23.742 -11.721 1.00 34.53 H new ATOM 0 HG LEU A 67 6.984 21.319 -11.473 1.00 53.21 H new ATOM 0 HD11 LEU A 67 8.736 20.505 -9.946 1.00 44.31 H new ATOM 0 HD12 LEU A 67 9.367 20.782 -11.587 1.00 44.31 H new ATOM 0 HD13 LEU A 67 9.707 21.956 -10.293 1.00 44.31 H new ATOM 0 HD21 LEU A 67 6.880 21.875 -9.073 1.00 11.52 H new ATOM 0 HD22 LEU A 67 7.777 23.380 -9.388 1.00 11.52 H new ATOM 0 HD23 LEU A 67 6.153 23.151 -10.078 1.00 11.52 H new ATOM 1060 N GLY A 68 6.361 24.238 -14.883 1.00 65.24 N ATOM 1061 CA GLY A 68 6.553 24.806 -16.205 1.00 3.42 C ATOM 1062 C GLY A 68 6.004 23.916 -17.303 1.00 13.41 C ATOM 1063 O GLY A 68 5.273 22.965 -17.031 1.00 0.51 O ATOM 0 H GLY A 68 5.629 23.530 -14.823 1.00 65.24 H new ATOM 0 HA2 GLY A 68 6.066 25.780 -16.253 1.00 3.42 H new ATOM 0 HA3 GLY A 68 7.617 24.973 -16.375 1.00 3.42 H new ATOM 1067 N GLU A 69 6.358 24.226 -18.547 1.00 30.45 N ATOM 1068 CA GLU A 69 5.894 23.447 -19.689 1.00 12.02 C ATOM 1069 C GLU A 69 7.072 22.930 -20.509 1.00 11.45 C ATOM 1070 O GLU A 69 8.178 23.463 -20.432 1.00 51.12 O ATOM 1071 CB GLU A 69 4.976 24.294 -20.573 1.00 64.32 C ATOM 1072 CG GLU A 69 3.517 23.871 -20.518 1.00 72.12 C ATOM 1073 CD GLU A 69 2.580 24.935 -21.057 1.00 73.41 C ATOM 1074 OE1 GLU A 69 2.154 25.804 -20.269 1.00 21.32 O ATOM 1075 OE2 GLU A 69 2.274 24.896 -22.267 1.00 31.20 O ATOM 0 H GLU A 69 6.964 25.010 -18.789 1.00 30.45 H new ATOM 0 HA GLU A 69 5.334 22.592 -19.310 1.00 12.02 H new ATOM 0 HB2 GLU A 69 5.055 25.338 -20.269 1.00 64.32 H new ATOM 0 HB3 GLU A 69 5.324 24.236 -21.604 1.00 64.32 H new ATOM 0 HG2 GLU A 69 3.387 22.953 -21.092 1.00 72.12 H new ATOM 0 HG3 GLU A 69 3.247 23.643 -19.487 1.00 72.12 H new ATOM 1082 N ALA A 70 6.824 21.885 -21.293 1.00 74.42 N ATOM 1083 CA ALA A 70 7.863 21.296 -22.129 1.00 34.31 C ATOM 1084 C ALA A 70 8.324 22.274 -23.205 1.00 14.11 C ATOM 1085 O ALA A 70 9.478 22.244 -23.630 1.00 4.32 O ATOM 1086 CB ALA A 70 7.362 20.006 -22.764 1.00 61.44 C ATOM 0 H ALA A 70 5.914 21.430 -21.366 1.00 74.42 H new ATOM 0 HA ALA A 70 8.719 21.067 -21.494 1.00 34.31 H new ATOM 0 HB1 ALA A 70 8.148 19.577 -23.385 1.00 61.44 H new ATOM 0 HB2 ALA A 70 7.090 19.297 -21.982 1.00 61.44 H new ATOM 0 HB3 ALA A 70 6.488 20.219 -23.380 1.00 61.44 H new