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 Single : A 27 TYR OH : rot 180:sc= -0.767 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 140:sc= 1.77 USER MOD Single : A 34 ASN : amide:sc= -0.696 K(o=-0.7,f=-2.1!) USER MOD Single : A 35 GLN : amide:sc= -0.0726 X(o=-0.073,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 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 -31:sc= 0.226 USER MOD Single : A 53 THR OG1 : rot 26:sc= 1.02 USER MOD Single : A 54 SER OG : rot 62:sc= 0.811 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 76:sc= 0.211 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 5.732 11.568 -19.121 1.00 53.43 N ATOM 409 CA TYR A 27 5.363 10.844 -17.911 1.00 14.43 C ATOM 410 C TYR A 27 5.458 9.336 -18.129 1.00 22.01 C ATOM 411 O TYR A 27 4.934 8.806 -19.107 1.00 1.55 O ATOM 412 CB TYR A 27 3.944 11.219 -17.480 1.00 2.20 C ATOM 413 CG TYR A 27 2.980 10.055 -17.488 1.00 34.14 C ATOM 414 CD1 TYR A 27 2.894 9.192 -16.403 1.00 1.13 C ATOM 415 CD2 TYR A 27 2.155 9.817 -18.581 1.00 63.34 C ATOM 416 CE1 TYR A 27 2.015 8.125 -16.406 1.00 43.01 C ATOM 417 CE2 TYR A 27 1.272 8.755 -18.592 1.00 55.45 C ATOM 418 CZ TYR A 27 1.206 7.911 -17.503 1.00 63.13 C ATOM 419 OH TYR A 27 0.329 6.852 -17.510 1.00 13.42 O ATOM 0 HA TYR A 27 6.061 11.125 -17.123 1.00 14.43 H new ATOM 0 HB2 TYR A 27 3.979 11.644 -16.477 1.00 2.20 H new ATOM 0 HB3 TYR A 27 3.566 11.997 -18.143 1.00 2.20 H new ATOM 0 HD1 TYR A 27 3.525 9.357 -15.542 1.00 1.13 H new ATOM 0 HD2 TYR A 27 2.205 10.474 -19.437 1.00 63.34 H new ATOM 0 HE1 TYR A 27 1.962 7.463 -15.555 1.00 43.01 H new ATOM 0 HE2 TYR A 27 0.637 8.586 -19.449 1.00 55.45 H new ATOM 0 HH TYR A 27 -0.167 6.844 -18.355 1.00 13.42 H new ATOM 429 N GLU A 28 6.131 8.653 -17.208 1.00 64.41 N ATOM 430 CA GLU A 28 6.295 7.207 -17.298 1.00 62.43 C ATOM 431 C GLU A 28 5.565 6.505 -16.158 1.00 34.44 C ATOM 432 O GLU A 28 6.001 6.518 -15.007 1.00 23.25 O ATOM 433 CB GLU A 28 7.780 6.838 -17.272 1.00 50.41 C ATOM 434 CG GLU A 28 8.637 7.692 -18.192 1.00 43.51 C ATOM 435 CD GLU A 28 10.084 7.243 -18.226 1.00 13.14 C ATOM 436 OE1 GLU A 28 10.839 7.604 -17.298 1.00 13.44 O ATOM 437 OE2 GLU A 28 10.462 6.531 -19.179 1.00 54.03 O ATOM 0 H GLU A 28 6.571 9.078 -16.392 1.00 64.41 H new ATOM 0 HA GLU A 28 5.862 6.875 -18.242 1.00 62.43 H new ATOM 0 HB2 GLU A 28 8.151 6.933 -16.252 1.00 50.41 H new ATOM 0 HB3 GLU A 28 7.890 5.791 -17.555 1.00 50.41 H new ATOM 0 HG2 GLU A 28 8.226 7.657 -19.201 1.00 43.51 H new ATOM 0 HG3 GLU A 28 8.591 8.731 -17.865 1.00 43.51 H new ATOM 444 N PRO A 29 4.426 5.877 -16.483 1.00 34.43 N ATOM 445 CA PRO A 29 3.610 5.156 -15.501 1.00 31.32 C ATOM 446 C PRO A 29 4.287 3.881 -15.008 1.00 65.10 C ATOM 447 O PRO A 29 4.725 3.052 -15.803 1.00 52.32 O ATOM 448 CB PRO A 29 2.336 4.818 -16.278 1.00 21.14 C ATOM 449 CG PRO A 29 2.758 4.789 -17.706 1.00 62.41 C ATOM 450 CD PRO A 29 3.847 5.819 -17.836 1.00 61.21 C ATOM 0 HA PRO A 29 3.434 5.749 -14.604 1.00 31.32 H new ATOM 0 HB2 PRO A 29 1.926 3.857 -15.967 1.00 21.14 H new ATOM 0 HB3 PRO A 29 1.560 5.565 -16.110 1.00 21.14 H new ATOM 0 HG2 PRO A 29 3.121 3.800 -17.986 1.00 62.41 H new ATOM 0 HG3 PRO A 29 1.921 5.020 -18.365 1.00 62.41 H new ATOM 0 HD2 PRO A 29 4.590 5.527 -18.579 1.00 61.21 H new ATOM 0 HD3 PRO A 29 3.450 6.786 -18.145 1.00 61.21 H new ATOM 458 N GLY A 30 4.369 3.733 -13.689 1.00 15.31 N ATOM 459 CA GLY A 30 4.994 2.557 -13.112 1.00 55.40 C ATOM 460 C GLY A 30 6.370 2.848 -12.549 1.00 63.43 C ATOM 461 O GLY A 30 7.195 1.947 -12.403 1.00 13.24 O ATOM 0 H GLY A 30 4.014 4.406 -13.010 1.00 15.31 H new ATOM 0 HA2 GLY A 30 4.357 2.163 -12.320 1.00 55.40 H new ATOM 0 HA3 GLY A 30 5.073 1.781 -13.873 1.00 55.40 H new ATOM 465 N LYS A 31 6.621 4.114 -12.231 1.00 23.32 N ATOM 466 CA LYS A 31 7.906 4.525 -11.679 1.00 74.45 C ATOM 467 C LYS A 31 7.722 5.581 -10.594 1.00 71.13 C ATOM 468 O LYS A 31 7.232 6.677 -10.861 1.00 0.51 O ATOM 469 CB LYS A 31 8.810 5.070 -12.788 1.00 64.01 C ATOM 470 CG LYS A 31 9.984 5.884 -12.272 1.00 1.13 C ATOM 471 CD LYS A 31 11.209 5.720 -13.156 1.00 10.15 C ATOM 472 CE LYS A 31 12.355 5.064 -12.402 1.00 32.32 C ATOM 473 NZ LYS A 31 12.338 3.581 -12.545 1.00 41.05 N ATOM 0 H LYS A 31 5.950 4.874 -12.347 1.00 23.32 H new ATOM 0 HA LYS A 31 8.376 3.649 -11.232 1.00 74.45 H new ATOM 0 HB2 LYS A 31 9.189 4.236 -13.379 1.00 64.01 H new ATOM 0 HB3 LYS A 31 8.215 5.691 -13.458 1.00 64.01 H new ATOM 0 HG2 LYS A 31 9.706 6.937 -12.226 1.00 1.13 H new ATOM 0 HG3 LYS A 31 10.224 5.573 -11.255 1.00 1.13 H new ATOM 0 HD2 LYS A 31 10.953 5.117 -14.027 1.00 10.15 H new ATOM 0 HD3 LYS A 31 11.526 6.695 -13.525 1.00 10.15 H new ATOM 0 HE2 LYS A 31 13.303 5.453 -12.772 1.00 32.32 H new ATOM 0 HE3 LYS A 31 12.293 5.328 -11.346 1.00 32.32 H new ATOM 0 HZ1 LYS A 31 13.135 3.172 -12.016 1.00 41.05 H new ATOM 0 HZ2 LYS A 31 11.444 3.206 -12.168 1.00 41.05 H new ATOM 0 HZ3 LYS A 31 12.423 3.328 -13.550 1.00 41.05 H new ATOM 487 N GLU A 32 8.119 5.242 -9.371 1.00 50.33 N ATOM 488 CA GLU A 32 7.997 6.163 -8.248 1.00 32.04 C ATOM 489 C GLU A 32 8.531 7.544 -8.615 1.00 4.32 C ATOM 490 O GLU A 32 9.569 7.668 -9.265 1.00 31.54 O ATOM 491 CB GLU A 32 8.749 5.620 -7.031 1.00 64.01 C ATOM 492 CG GLU A 32 10.259 5.741 -7.146 1.00 33.31 C ATOM 493 CD GLU A 32 10.983 4.515 -6.621 1.00 41.23 C ATOM 494 OE1 GLU A 32 10.451 3.858 -5.703 1.00 12.52 O ATOM 495 OE2 GLU A 32 12.084 4.215 -7.130 1.00 12.31 O ATOM 0 H GLU A 32 8.527 4.338 -9.134 1.00 50.33 H new ATOM 0 HA GLU A 32 6.939 6.256 -8.001 1.00 32.04 H new ATOM 0 HB2 GLU A 32 8.417 6.154 -6.141 1.00 64.01 H new ATOM 0 HB3 GLU A 32 8.486 4.572 -6.890 1.00 64.01 H new ATOM 0 HG2 GLU A 32 10.529 5.899 -8.190 1.00 33.31 H new ATOM 0 HG3 GLU A 32 10.593 6.620 -6.594 1.00 33.31 H new ATOM 502 N TYR A 33 7.813 8.580 -8.195 1.00 65.01 N ATOM 503 CA TYR A 33 8.212 9.953 -8.482 1.00 23.24 C ATOM 504 C TYR A 33 8.364 10.757 -7.194 1.00 12.40 C ATOM 505 O TYR A 33 7.376 11.107 -6.548 1.00 33.40 O ATOM 506 CB TYR A 33 7.187 10.624 -9.398 1.00 30.35 C ATOM 507 CG TYR A 33 7.224 10.118 -10.821 1.00 15.43 C ATOM 508 CD1 TYR A 33 8.287 10.427 -11.662 1.00 20.14 C ATOM 509 CD2 TYR A 33 6.196 9.332 -11.328 1.00 24.10 C ATOM 510 CE1 TYR A 33 8.325 9.967 -12.964 1.00 72.22 C ATOM 511 CE2 TYR A 33 6.227 8.867 -12.628 1.00 5.24 C ATOM 512 CZ TYR A 33 7.293 9.187 -13.442 1.00 32.41 C ATOM 513 OH TYR A 33 7.326 8.727 -14.739 1.00 24.11 O ATOM 0 H TYR A 33 6.952 8.495 -7.655 1.00 65.01 H new ATOM 0 HA TYR A 33 9.177 9.925 -8.988 1.00 23.24 H new ATOM 0 HB2 TYR A 33 6.189 10.464 -8.990 1.00 30.35 H new ATOM 0 HB3 TYR A 33 7.363 11.700 -9.399 1.00 30.35 H new ATOM 0 HD1 TYR A 33 9.097 11.037 -11.291 1.00 20.14 H new ATOM 0 HD2 TYR A 33 5.358 9.081 -10.694 1.00 24.10 H new ATOM 0 HE1 TYR A 33 9.158 10.217 -13.604 1.00 72.22 H new ATOM 0 HE2 TYR A 33 5.420 8.256 -13.005 1.00 5.24 H new ATOM 0 HH TYR A 33 7.003 7.802 -14.766 1.00 24.11 H new ATOM 523 N ASN A 34 9.608 11.047 -6.828 1.00 12.12 N ATOM 524 CA ASN A 34 9.891 11.809 -5.617 1.00 44.24 C ATOM 525 C ASN A 34 9.647 13.298 -5.844 1.00 5.04 C ATOM 526 O ASN A 34 9.419 13.735 -6.972 1.00 24.34 O ATOM 527 CB ASN A 34 11.336 11.580 -5.170 1.00 14.32 C ATOM 528 CG ASN A 34 11.713 10.111 -5.167 1.00 23.43 C ATOM 529 OD1 ASN A 34 11.642 9.443 -4.135 1.00 52.44 O ATOM 530 ND2 ASN A 34 12.119 9.601 -6.324 1.00 44.43 N ATOM 0 H ASN A 34 10.436 10.766 -7.353 1.00 12.12 H new ATOM 0 HA ASN A 34 9.217 11.463 -4.833 1.00 44.24 H new ATOM 0 HB2 ASN A 34 12.009 12.124 -5.833 1.00 14.32 H new ATOM 0 HB3 ASN A 34 11.473 11.990 -4.169 1.00 14.32 H new ATOM 0 HD21 ASN A 34 12.387 8.619 -6.382 1.00 44.43 H new ATOM 0 HD22 ASN A 34 12.162 10.192 -7.154 1.00 44.43 H new ATOM 537 N GLN A 35 9.697 14.072 -4.763 1.00 35.12 N ATOM 538 CA GLN A 35 9.483 15.511 -4.844 1.00 3.21 C ATOM 539 C GLN A 35 10.537 16.170 -5.726 1.00 53.45 C ATOM 540 O GLN A 35 11.725 15.868 -5.623 1.00 55.41 O ATOM 541 CB GLN A 35 9.510 16.131 -3.446 1.00 63.45 C ATOM 542 CG GLN A 35 10.911 16.284 -2.876 1.00 34.34 C ATOM 543 CD GLN A 35 10.962 16.044 -1.380 1.00 23.13 C ATOM 544 OE1 GLN A 35 11.850 15.354 -0.880 1.00 22.51 O ATOM 545 NE2 GLN A 35 10.005 16.615 -0.656 1.00 74.44 N ATOM 0 H GLN A 35 9.884 13.726 -3.822 1.00 35.12 H new ATOM 0 HA GLN A 35 8.504 15.682 -5.291 1.00 3.21 H new ATOM 0 HB2 GLN A 35 9.033 17.110 -3.482 1.00 63.45 H new ATOM 0 HB3 GLN A 35 8.918 15.512 -2.772 1.00 63.45 H new ATOM 0 HG2 GLN A 35 11.581 15.584 -3.375 1.00 34.34 H new ATOM 0 HG3 GLN A 35 11.279 17.287 -3.092 1.00 34.34 H new ATOM 0 HE21 GLN A 35 9.288 17.179 -1.112 1.00 74.44 H new ATOM 0 HE22 GLN A 35 9.987 16.489 0.356 1.00 74.44 H new ATOM 554 N GLY A 36 10.093 17.074 -6.596 1.00 1.30 N ATOM 555 CA GLY A 36 11.011 17.761 -7.486 1.00 23.11 C ATOM 556 C GLY A 36 11.028 17.162 -8.878 1.00 31.50 C ATOM 557 O GLY A 36 11.364 17.840 -9.849 1.00 24.13 O ATOM 0 H GLY A 36 9.114 17.342 -6.700 1.00 1.30 H new ATOM 0 HA2 GLY A 36 10.731 18.813 -7.550 1.00 23.11 H new ATOM 0 HA3 GLY A 36 12.016 17.723 -7.066 1.00 23.11 H new ATOM 561 N ASP A 37 10.667 15.888 -8.976 1.00 53.41 N ATOM 562 CA ASP A 37 10.642 15.196 -10.260 1.00 62.25 C ATOM 563 C ASP A 37 9.739 15.924 -11.251 1.00 54.25 C ATOM 564 O ASP A 37 8.625 16.326 -10.912 1.00 72.42 O ATOM 565 CB ASP A 37 10.165 13.755 -10.079 1.00 24.03 C ATOM 566 CG ASP A 37 11.192 12.889 -9.378 1.00 34.42 C ATOM 567 OD1 ASP A 37 11.625 13.263 -8.268 1.00 11.45 O ATOM 568 OD2 ASP A 37 11.564 11.837 -9.940 1.00 21.52 O ATOM 0 H ASP A 37 10.387 15.313 -8.182 1.00 53.41 H new ATOM 0 HA ASP A 37 11.656 15.186 -10.659 1.00 62.25 H new ATOM 0 HB2 ASP A 37 9.238 13.752 -9.505 1.00 24.03 H new ATOM 0 HB3 ASP A 37 9.937 13.326 -11.055 1.00 24.03 H new ATOM 573 N ILE A 38 10.226 16.091 -12.476 1.00 35.12 N ATOM 574 CA ILE A 38 9.464 16.769 -13.516 1.00 5.31 C ATOM 575 C ILE A 38 9.356 15.909 -14.770 1.00 33.12 C ATOM 576 O ILE A 38 10.340 15.323 -15.220 1.00 34.33 O ATOM 577 CB ILE A 38 10.099 18.122 -13.888 1.00 61.15 C ATOM 578 CG1 ILE A 38 10.157 19.038 -12.664 1.00 33.51 C ATOM 579 CG2 ILE A 38 9.316 18.783 -15.013 1.00 51.10 C ATOM 580 CD1 ILE A 38 11.490 19.733 -12.493 1.00 22.32 C ATOM 0 H ILE A 38 11.146 15.765 -12.772 1.00 35.12 H new ATOM 0 HA ILE A 38 8.467 16.943 -13.112 1.00 5.31 H new ATOM 0 HB ILE A 38 11.117 17.945 -14.234 1.00 61.15 H new ATOM 0 HG12 ILE A 38 9.372 19.790 -12.745 1.00 33.51 H new ATOM 0 HG13 ILE A 38 9.945 18.451 -11.770 1.00 33.51 H new ATOM 0 HG21 ILE A 38 9.777 19.738 -15.265 1.00 51.10 H new ATOM 0 HG22 ILE A 38 9.322 18.135 -15.890 1.00 51.10 H new ATOM 0 HG23 ILE A 38 8.288 18.950 -14.692 1.00 51.10 H new ATOM 0 HD11 ILE A 38 11.459 20.366 -11.606 1.00 22.32 H new ATOM 0 HD12 ILE A 38 12.277 18.988 -12.380 1.00 22.32 H new ATOM 0 HD13 ILE A 38 11.695 20.347 -13.370 1.00 22.32 H new ATOM 592 N VAL A 39 8.153 15.838 -15.331 1.00 10.10 N ATOM 593 CA VAL A 39 7.916 15.051 -16.535 1.00 35.02 C ATOM 594 C VAL A 39 6.939 15.756 -17.469 1.00 54.34 C ATOM 595 O VAL A 39 6.065 16.498 -17.023 1.00 1.25 O ATOM 596 CB VAL A 39 7.366 13.654 -16.194 1.00 10.33 C ATOM 597 CG1 VAL A 39 8.265 12.958 -15.184 1.00 35.25 C ATOM 598 CG2 VAL A 39 5.942 13.756 -15.669 1.00 3.41 C ATOM 0 H VAL A 39 7.327 16.316 -14.971 1.00 10.10 H new ATOM 0 HA VAL A 39 8.878 14.942 -17.036 1.00 35.02 H new ATOM 0 HB VAL A 39 7.352 13.056 -17.105 1.00 10.33 H new ATOM 0 HG11 VAL A 39 7.860 11.972 -14.955 1.00 35.25 H new ATOM 0 HG12 VAL A 39 9.266 12.851 -15.601 1.00 35.25 H new ATOM 0 HG13 VAL A 39 8.314 13.551 -14.271 1.00 35.25 H new ATOM 0 HG21 VAL A 39 5.569 12.759 -15.433 1.00 3.41 H new ATOM 0 HG22 VAL A 39 5.929 14.371 -14.769 1.00 3.41 H new ATOM 0 HG23 VAL A 39 5.306 14.211 -16.428 1.00 3.41 H new ATOM 608 N GLU A 40 7.094 15.518 -18.768 1.00 12.42 N ATOM 609 CA GLU A 40 6.224 16.131 -19.765 1.00 42.13 C ATOM 610 C GLU A 40 4.955 15.305 -19.962 1.00 64.43 C ATOM 611 O GLU A 40 4.962 14.087 -19.790 1.00 30.41 O ATOM 612 CB GLU A 40 6.963 16.277 -21.097 1.00 12.22 C ATOM 613 CG GLU A 40 6.099 16.840 -22.214 1.00 3.35 C ATOM 614 CD GLU A 40 5.530 15.758 -23.113 1.00 71.54 C ATOM 615 OE1 GLU A 40 6.290 15.217 -23.943 1.00 52.32 O ATOM 616 OE2 GLU A 40 4.326 15.455 -22.985 1.00 54.13 O ATOM 0 H GLU A 40 7.813 14.906 -19.154 1.00 12.42 H new ATOM 0 HA GLU A 40 5.940 17.120 -19.404 1.00 42.13 H new ATOM 0 HB2 GLU A 40 7.827 16.927 -20.954 1.00 12.22 H new ATOM 0 HB3 GLU A 40 7.344 15.302 -21.400 1.00 12.22 H new ATOM 0 HG2 GLU A 40 5.281 17.415 -21.781 1.00 3.35 H new ATOM 0 HG3 GLU A 40 6.691 17.531 -22.814 1.00 3.35 H new ATOM 623 N TYR A 41 3.869 15.979 -20.323 1.00 22.12 N ATOM 624 CA TYR A 41 2.592 15.310 -20.541 1.00 23.15 C ATOM 625 C TYR A 41 1.750 16.063 -21.565 1.00 3.53 C ATOM 626 O TYR A 41 1.297 17.179 -21.313 1.00 50.54 O ATOM 627 CB TYR A 41 1.825 15.189 -19.223 1.00 3.23 C ATOM 628 CG TYR A 41 0.657 14.231 -19.288 1.00 3.21 C ATOM 629 CD1 TYR A 41 0.862 12.859 -19.357 1.00 22.13 C ATOM 630 CD2 TYR A 41 -0.652 14.698 -19.280 1.00 51.45 C ATOM 631 CE1 TYR A 41 -0.202 11.979 -19.416 1.00 61.22 C ATOM 632 CE2 TYR A 41 -1.722 13.827 -19.339 1.00 40.33 C ATOM 633 CZ TYR A 41 -1.491 12.469 -19.407 1.00 11.43 C ATOM 634 OH TYR A 41 -2.555 11.597 -19.467 1.00 32.34 O ATOM 0 H TYR A 41 3.847 16.988 -20.471 1.00 22.12 H new ATOM 0 HA TYR A 41 2.795 14.312 -20.929 1.00 23.15 H new ATOM 0 HB2 TYR A 41 2.511 14.860 -18.442 1.00 3.23 H new ATOM 0 HB3 TYR A 41 1.460 16.174 -18.933 1.00 3.23 H new ATOM 0 HD1 TYR A 41 1.871 12.473 -19.365 1.00 22.13 H new ATOM 0 HD2 TYR A 41 -0.836 15.761 -19.227 1.00 51.45 H new ATOM 0 HE1 TYR A 41 -0.025 10.915 -19.469 1.00 61.22 H new ATOM 0 HE2 TYR A 41 -2.733 14.207 -19.332 1.00 40.33 H new ATOM 0 HH TYR A 41 -3.394 12.103 -19.450 1.00 32.34 H new ATOM 644 N ASN A 42 1.544 15.444 -22.723 1.00 11.54 N ATOM 645 CA ASN A 42 0.755 16.054 -23.787 1.00 61.23 C ATOM 646 C ASN A 42 1.306 17.430 -24.151 1.00 73.41 C ATOM 647 O ASN A 42 0.566 18.309 -24.590 1.00 33.30 O ATOM 648 CB ASN A 42 -0.709 16.175 -23.360 1.00 71.14 C ATOM 649 CG ASN A 42 -1.373 14.823 -23.187 1.00 3.45 C ATOM 650 OD1 ASN A 42 -0.855 13.801 -23.636 1.00 1.23 O ATOM 651 ND2 ASN A 42 -2.530 14.813 -22.533 1.00 31.34 N ATOM 0 H ASN A 42 1.913 14.520 -22.948 1.00 11.54 H new ATOM 0 HA ASN A 42 0.818 15.412 -24.666 1.00 61.23 H new ATOM 0 HB2 ASN A 42 -0.767 16.728 -22.423 1.00 71.14 H new ATOM 0 HB3 ASN A 42 -1.256 16.753 -24.105 1.00 71.14 H new ATOM 0 HD21 ASN A 42 -3.025 13.933 -22.386 1.00 31.34 H new ATOM 0 HD22 ASN A 42 -2.923 15.685 -22.178 1.00 31.34 H new ATOM 658 N GLY A 43 2.611 17.607 -23.965 1.00 42.43 N ATOM 659 CA GLY A 43 3.238 18.877 -24.279 1.00 22.41 C ATOM 660 C GLY A 43 3.231 19.834 -23.104 1.00 62.42 C ATOM 661 O GLY A 43 3.411 21.040 -23.273 1.00 3.12 O ATOM 0 H GLY A 43 3.244 16.894 -23.603 1.00 42.43 H new ATOM 0 HA2 GLY A 43 4.266 18.702 -24.595 1.00 22.41 H new ATOM 0 HA3 GLY A 43 2.719 19.336 -25.121 1.00 22.41 H new ATOM 665 N LYS A 44 3.021 19.296 -21.906 1.00 61.13 N ATOM 666 CA LYS A 44 2.990 20.110 -20.697 1.00 60.43 C ATOM 667 C LYS A 44 4.197 19.814 -19.811 1.00 50.34 C ATOM 668 O LYS A 44 5.070 19.026 -20.176 1.00 53.45 O ATOM 669 CB LYS A 44 1.697 19.853 -19.918 1.00 71.31 C ATOM 670 CG LYS A 44 1.035 21.120 -19.405 1.00 63.12 C ATOM 671 CD LYS A 44 -0.242 21.430 -20.168 1.00 33.13 C ATOM 672 CE LYS A 44 -0.959 22.638 -19.586 1.00 44.44 C ATOM 673 NZ LYS A 44 -2.388 22.689 -20.003 1.00 44.14 N ATOM 0 H LYS A 44 2.870 18.300 -21.747 1.00 61.13 H new ATOM 0 HA LYS A 44 3.027 21.158 -20.993 1.00 60.43 H new ATOM 0 HB2 LYS A 44 0.995 19.321 -20.560 1.00 71.31 H new ATOM 0 HB3 LYS A 44 1.915 19.199 -19.073 1.00 71.31 H new ATOM 0 HG2 LYS A 44 0.809 21.010 -18.345 1.00 63.12 H new ATOM 0 HG3 LYS A 44 1.728 21.957 -19.498 1.00 63.12 H new ATOM 0 HD2 LYS A 44 -0.005 21.616 -21.216 1.00 33.13 H new ATOM 0 HD3 LYS A 44 -0.904 20.564 -20.139 1.00 33.13 H new ATOM 0 HE2 LYS A 44 -0.899 22.607 -18.498 1.00 44.44 H new ATOM 0 HE3 LYS A 44 -0.454 23.549 -19.907 1.00 44.44 H new ATOM 0 HZ1 LYS A 44 -2.842 23.527 -19.586 1.00 44.14 H new ATOM 0 HZ2 LYS A 44 -2.445 22.745 -21.040 1.00 44.14 H new ATOM 0 HZ3 LYS A 44 -2.876 21.831 -19.675 1.00 44.14 H new ATOM 687 N LEU A 45 4.238 20.450 -18.646 1.00 61.55 N ATOM 688 CA LEU A 45 5.338 20.254 -17.707 1.00 32.52 C ATOM 689 C LEU A 45 4.840 20.310 -16.266 1.00 41.24 C ATOM 690 O LEU A 45 4.410 21.360 -15.788 1.00 30.44 O ATOM 691 CB LEU A 45 6.418 21.315 -17.927 1.00 13.11 C ATOM 692 CG LEU A 45 7.388 21.056 -19.081 1.00 41.51 C ATOM 693 CD1 LEU A 45 8.387 22.195 -19.203 1.00 51.24 C ATOM 694 CD2 LEU A 45 8.108 19.730 -18.885 1.00 43.54 C ATOM 0 H LEU A 45 3.524 21.105 -18.329 1.00 61.55 H new ATOM 0 HA LEU A 45 5.765 19.267 -17.887 1.00 32.52 H new ATOM 0 HB2 LEU A 45 5.928 22.273 -18.099 1.00 13.11 H new ATOM 0 HB3 LEU A 45 6.996 21.413 -17.008 1.00 13.11 H new ATOM 0 HG LEU A 45 6.816 21.002 -20.007 1.00 41.51 H new ATOM 0 HD11 LEU A 45 9.069 21.994 -20.029 1.00 51.24 H new ATOM 0 HD12 LEU A 45 7.855 23.127 -19.391 1.00 51.24 H new ATOM 0 HD13 LEU A 45 8.955 22.282 -18.277 1.00 51.24 H new ATOM 0 HD21 LEU A 45 8.794 19.562 -19.715 1.00 43.54 H new ATOM 0 HD22 LEU A 45 8.669 19.755 -17.951 1.00 43.54 H new ATOM 0 HD23 LEU A 45 7.378 18.921 -18.848 1.00 43.54 H new ATOM 706 N TYR A 46 4.903 19.175 -15.579 1.00 73.52 N ATOM 707 CA TYR A 46 4.459 19.095 -14.193 1.00 34.23 C ATOM 708 C TYR A 46 5.620 18.741 -13.268 1.00 33.02 C ATOM 709 O TYR A 46 6.613 18.150 -13.695 1.00 4.32 O ATOM 710 CB TYR A 46 3.345 18.057 -14.051 1.00 54.33 C ATOM 711 CG TYR A 46 2.124 18.361 -14.889 1.00 50.21 C ATOM 712 CD1 TYR A 46 2.013 17.885 -16.189 1.00 52.53 C ATOM 713 CD2 TYR A 46 1.080 19.124 -14.379 1.00 53.12 C ATOM 714 CE1 TYR A 46 0.899 18.161 -16.959 1.00 1.20 C ATOM 715 CE2 TYR A 46 -0.037 19.404 -15.141 1.00 1.52 C ATOM 716 CZ TYR A 46 -0.124 18.921 -16.429 1.00 54.45 C ATOM 717 OH TYR A 46 -1.236 19.197 -17.192 1.00 72.54 O ATOM 0 H TYR A 46 5.257 18.298 -15.960 1.00 73.52 H new ATOM 0 HA TYR A 46 4.074 20.073 -13.905 1.00 34.23 H new ATOM 0 HB2 TYR A 46 3.734 17.078 -14.332 1.00 54.33 H new ATOM 0 HB3 TYR A 46 3.050 17.994 -13.004 1.00 54.33 H new ATOM 0 HD1 TYR A 46 2.811 17.289 -16.606 1.00 52.53 H new ATOM 0 HD2 TYR A 46 1.144 19.504 -13.370 1.00 53.12 H new ATOM 0 HE1 TYR A 46 0.829 17.784 -17.969 1.00 1.20 H new ATOM 0 HE2 TYR A 46 -0.839 19.999 -14.730 1.00 1.52 H new ATOM 0 HH TYR A 46 -1.863 19.742 -16.672 1.00 72.54 H new ATOM 727 N LYS A 47 5.488 19.106 -11.998 1.00 22.43 N ATOM 728 CA LYS A 47 6.523 18.827 -11.009 1.00 33.01 C ATOM 729 C LYS A 47 5.916 18.256 -9.732 1.00 20.21 C ATOM 730 O LYS A 47 5.099 18.904 -9.078 1.00 13.34 O ATOM 731 CB LYS A 47 7.308 20.101 -10.688 1.00 2.31 C ATOM 732 CG LYS A 47 8.246 19.955 -9.504 1.00 25.42 C ATOM 733 CD LYS A 47 9.525 20.752 -9.702 1.00 55.51 C ATOM 734 CE LYS A 47 9.553 21.992 -8.823 1.00 30.05 C ATOM 735 NZ LYS A 47 10.561 21.876 -7.734 1.00 61.35 N ATOM 0 H LYS A 47 4.674 19.596 -11.628 1.00 22.43 H new ATOM 0 HA LYS A 47 7.202 18.086 -11.430 1.00 33.01 H new ATOM 0 HB2 LYS A 47 7.886 20.392 -11.565 1.00 2.31 H new ATOM 0 HB3 LYS A 47 6.605 20.910 -10.487 1.00 2.31 H new ATOM 0 HG2 LYS A 47 7.743 20.292 -8.597 1.00 25.42 H new ATOM 0 HG3 LYS A 47 8.491 18.903 -9.361 1.00 25.42 H new ATOM 0 HD2 LYS A 47 10.385 20.123 -9.473 1.00 55.51 H new ATOM 0 HD3 LYS A 47 9.614 21.045 -10.748 1.00 55.51 H new ATOM 0 HE2 LYS A 47 9.778 22.866 -9.435 1.00 30.05 H new ATOM 0 HE3 LYS A 47 8.566 22.152 -8.389 1.00 30.05 H new ATOM 0 HZ1 LYS A 47 10.550 22.741 -7.157 1.00 61.35 H new ATOM 0 HZ2 LYS A 47 10.332 21.057 -7.135 1.00 61.35 H new ATOM 0 HZ3 LYS A 47 11.506 21.749 -8.148 1.00 61.35 H new ATOM 749 N ALA A 48 6.322 17.040 -9.381 1.00 71.45 N ATOM 750 CA ALA A 48 5.820 16.383 -8.180 1.00 64.44 C ATOM 751 C ALA A 48 6.167 17.187 -6.931 1.00 31.01 C ATOM 752 O ALA A 48 7.339 17.352 -6.592 1.00 3.04 O ATOM 753 CB ALA A 48 6.382 14.974 -8.076 1.00 12.12 C ATOM 0 H ALA A 48 6.997 16.490 -9.912 1.00 71.45 H new ATOM 0 HA ALA A 48 4.734 16.324 -8.253 1.00 64.44 H new ATOM 0 HB1 ALA A 48 5.999 14.495 -7.175 1.00 12.12 H new ATOM 0 HB2 ALA A 48 6.080 14.397 -8.950 1.00 12.12 H new ATOM 0 HB3 ALA A 48 7.470 15.019 -8.029 1.00 12.12 H new ATOM 759 N LYS A 49 5.141 17.685 -6.250 1.00 20.10 N ATOM 760 CA LYS A 49 5.335 18.470 -5.037 1.00 31.51 C ATOM 761 C LYS A 49 5.997 17.633 -3.948 1.00 22.45 C ATOM 762 O LYS A 49 6.977 18.058 -3.334 1.00 40.31 O ATOM 763 CB LYS A 49 3.995 19.012 -4.535 1.00 42.42 C ATOM 764 CG LYS A 49 3.309 19.943 -5.520 1.00 10.21 C ATOM 765 CD LYS A 49 1.900 20.291 -5.068 1.00 61.12 C ATOM 766 CE LYS A 49 1.438 21.617 -5.655 1.00 30.35 C ATOM 767 NZ LYS A 49 0.658 22.417 -4.670 1.00 11.51 N ATOM 0 H LYS A 49 4.165 17.559 -6.518 1.00 20.10 H new ATOM 0 HA LYS A 49 5.991 19.307 -5.277 1.00 31.51 H new ATOM 0 HB2 LYS A 49 3.332 18.174 -4.317 1.00 42.42 H new ATOM 0 HB3 LYS A 49 4.156 19.543 -3.597 1.00 42.42 H new ATOM 0 HG2 LYS A 49 3.894 20.856 -5.627 1.00 10.21 H new ATOM 0 HG3 LYS A 49 3.271 19.472 -6.502 1.00 10.21 H new ATOM 0 HD2 LYS A 49 1.214 19.500 -5.370 1.00 61.12 H new ATOM 0 HD3 LYS A 49 1.868 20.343 -3.980 1.00 61.12 H new ATOM 0 HE2 LYS A 49 2.305 22.190 -5.984 1.00 30.35 H new ATOM 0 HE3 LYS A 49 0.826 21.430 -6.537 1.00 30.35 H new ATOM 0 HZ1 LYS A 49 0.361 23.313 -5.107 1.00 11.51 H new ATOM 0 HZ2 LYS A 49 -0.183 21.881 -4.375 1.00 11.51 H new ATOM 0 HZ3 LYS A 49 1.250 22.617 -3.839 1.00 11.51 H new ATOM 781 N TYR A 50 5.457 16.442 -3.712 1.00 25.21 N ATOM 782 CA TYR A 50 5.996 15.547 -2.695 1.00 33.14 C ATOM 783 C TYR A 50 5.951 14.097 -3.168 1.00 15.12 C ATOM 784 O TYR A 50 5.409 13.796 -4.231 1.00 70.31 O ATOM 785 CB TYR A 50 5.212 15.694 -1.389 1.00 53.52 C ATOM 786 CG TYR A 50 3.864 15.009 -1.412 1.00 11.13 C ATOM 787 CD1 TYR A 50 2.875 15.408 -2.303 1.00 74.44 C ATOM 788 CD2 TYR A 50 3.579 13.964 -0.542 1.00 34.04 C ATOM 789 CE1 TYR A 50 1.642 14.786 -2.327 1.00 33.11 C ATOM 790 CE2 TYR A 50 2.349 13.335 -0.561 1.00 23.53 C ATOM 791 CZ TYR A 50 1.384 13.750 -1.454 1.00 11.41 C ATOM 792 OH TYR A 50 0.157 13.127 -1.474 1.00 44.21 O ATOM 0 H TYR A 50 4.647 16.074 -4.211 1.00 25.21 H new ATOM 0 HA TYR A 50 7.036 15.821 -2.519 1.00 33.14 H new ATOM 0 HB2 TYR A 50 5.805 15.284 -0.571 1.00 53.52 H new ATOM 0 HB3 TYR A 50 5.068 16.754 -1.179 1.00 53.52 H new ATOM 0 HD1 TYR A 50 3.074 16.218 -2.989 1.00 74.44 H new ATOM 0 HD2 TYR A 50 4.331 13.638 0.161 1.00 34.04 H new ATOM 0 HE1 TYR A 50 0.884 15.109 -3.025 1.00 33.11 H new ATOM 0 HE2 TYR A 50 2.144 12.522 0.120 1.00 23.53 H new ATOM 0 HH TYR A 50 0.139 12.418 -0.798 1.00 44.21 H new ATOM 802 N TRP A 51 6.524 13.203 -2.369 1.00 43.54 N ATOM 803 CA TRP A 51 6.549 11.784 -2.705 1.00 64.44 C ATOM 804 C TRP A 51 5.163 11.294 -3.104 1.00 42.33 C ATOM 805 O TRP A 51 4.244 11.262 -2.284 1.00 55.04 O ATOM 806 CB TRP A 51 7.072 10.969 -1.521 1.00 5.43 C ATOM 807 CG TRP A 51 7.862 9.765 -1.932 1.00 33.35 C ATOM 808 CD1 TRP A 51 9.124 9.752 -2.454 1.00 33.25 C ATOM 809 CD2 TRP A 51 7.444 8.398 -1.856 1.00 12.44 C ATOM 810 NE1 TRP A 51 9.515 8.458 -2.707 1.00 24.40 N ATOM 811 CE2 TRP A 51 8.502 7.610 -2.348 1.00 13.31 C ATOM 812 CE3 TRP A 51 6.278 7.762 -1.418 1.00 41.42 C ATOM 813 CZ2 TRP A 51 8.427 6.220 -2.416 1.00 60.13 C ATOM 814 CZ3 TRP A 51 6.205 6.384 -1.487 1.00 32.33 C ATOM 815 CH2 TRP A 51 7.274 5.625 -1.981 1.00 64.30 C ATOM 0 H TRP A 51 6.977 13.436 -1.485 1.00 43.54 H new ATOM 0 HA TRP A 51 7.218 11.648 -3.554 1.00 64.44 H new ATOM 0 HB2 TRP A 51 7.696 11.608 -0.896 1.00 5.43 H new ATOM 0 HB3 TRP A 51 6.229 10.650 -0.908 1.00 5.43 H new ATOM 0 HD1 TRP A 51 9.726 10.629 -2.641 1.00 33.25 H new ATOM 0 HE1 TRP A 51 10.414 8.176 -3.098 1.00 24.40 H new ATOM 0 HE3 TRP A 51 5.449 8.338 -1.033 1.00 41.42 H new ATOM 0 HZ2 TRP A 51 9.249 5.633 -2.798 1.00 60.13 H new ATOM 0 HZ3 TRP A 51 5.308 5.883 -1.154 1.00 32.33 H new ATOM 0 HH2 TRP A 51 7.186 4.549 -2.019 1.00 64.30 H new ATOM 826 N THR A 52 5.016 10.912 -4.369 1.00 72.03 N ATOM 827 CA THR A 52 3.740 10.424 -4.877 1.00 3.51 C ATOM 828 C THR A 52 3.927 9.639 -6.171 1.00 63.42 C ATOM 829 O THR A 52 4.836 9.918 -6.953 1.00 2.31 O ATOM 830 CB THR A 52 2.756 11.582 -5.130 1.00 43.42 C ATOM 831 OG1 THR A 52 2.765 12.485 -4.019 1.00 32.54 O ATOM 832 CG2 THR A 52 1.346 11.056 -5.352 1.00 1.21 C ATOM 0 H THR A 52 5.765 10.931 -5.061 1.00 72.03 H new ATOM 0 HA THR A 52 3.326 9.766 -4.113 1.00 3.51 H new ATOM 0 HB THR A 52 3.075 12.110 -6.029 1.00 43.42 H new ATOM 0 HG1 THR A 52 2.956 11.989 -3.196 1.00 32.54 H new ATOM 0 HG21 THR A 52 0.669 11.892 -5.529 1.00 1.21 H new ATOM 0 HG22 THR A 52 1.337 10.393 -6.217 1.00 1.21 H new ATOM 0 HG23 THR A 52 1.020 10.505 -4.470 1.00 1.21 H new ATOM 840 N THR A 53 3.061 8.655 -6.390 1.00 1.42 N ATOM 841 CA THR A 53 3.130 7.829 -7.589 1.00 55.14 C ATOM 842 C THR A 53 1.786 7.784 -8.306 1.00 63.50 C ATOM 843 O THR A 53 0.843 7.148 -7.837 1.00 64.13 O ATOM 844 CB THR A 53 3.569 6.390 -7.255 1.00 63.33 C ATOM 845 OG1 THR A 53 2.553 5.734 -6.490 1.00 15.22 O ATOM 846 CG2 THR A 53 4.876 6.391 -6.478 1.00 34.34 C ATOM 0 H THR A 53 2.303 8.410 -5.752 1.00 1.42 H new ATOM 0 HA THR A 53 3.872 8.286 -8.244 1.00 55.14 H new ATOM 0 HB THR A 53 3.722 5.853 -8.191 1.00 63.33 H new ATOM 0 HG1 THR A 53 1.683 6.142 -6.684 1.00 15.22 H new ATOM 0 HG21 THR A 53 5.166 5.365 -6.253 1.00 34.34 H new ATOM 0 HG22 THR A 53 5.654 6.866 -7.076 1.00 34.34 H new ATOM 0 HG23 THR A 53 4.746 6.943 -5.547 1.00 34.34 H new ATOM 854 N SER A 54 1.706 8.464 -9.445 1.00 2.40 N ATOM 855 CA SER A 54 0.474 8.505 -10.226 1.00 25.54 C ATOM 856 C SER A 54 0.618 9.444 -11.419 1.00 50.40 C ATOM 857 O SER A 54 1.387 10.406 -11.396 1.00 11.20 O ATOM 858 CB SER A 54 -0.697 8.953 -9.348 1.00 31.34 C ATOM 859 OG SER A 54 -1.494 7.847 -8.960 1.00 2.31 O ATOM 0 H SER A 54 2.479 8.994 -9.848 1.00 2.40 H new ATOM 0 HA SER A 54 0.276 7.500 -10.599 1.00 25.54 H new ATOM 0 HB2 SER A 54 -0.318 9.461 -8.461 1.00 31.34 H new ATOM 0 HB3 SER A 54 -1.308 9.674 -9.891 1.00 31.34 H new ATOM 0 HG SER A 54 -0.956 7.229 -8.422 1.00 2.31 H new ATOM 865 N PRO A 55 -0.139 9.160 -12.489 1.00 44.13 N ATOM 866 CA PRO A 55 -0.115 9.967 -13.713 1.00 24.30 C ATOM 867 C PRO A 55 -0.742 11.343 -13.512 1.00 71.53 C ATOM 868 O PRO A 55 -1.568 11.552 -12.624 1.00 32.21 O ATOM 869 CB PRO A 55 -0.944 9.141 -14.699 1.00 3.33 C ATOM 870 CG PRO A 55 -1.850 8.326 -13.842 1.00 50.41 C ATOM 871 CD PRO A 55 -1.078 8.030 -12.587 1.00 24.04 C ATOM 0 HA PRO A 55 0.902 10.164 -14.051 1.00 24.30 H new ATOM 0 HB2 PRO A 55 -1.509 9.782 -15.375 1.00 3.33 H new ATOM 0 HB3 PRO A 55 -0.308 8.508 -15.317 1.00 3.33 H new ATOM 0 HG2 PRO A 55 -2.767 8.870 -13.617 1.00 50.41 H new ATOM 0 HG3 PRO A 55 -2.141 7.405 -14.347 1.00 50.41 H new ATOM 0 HD2 PRO A 55 -1.732 7.974 -11.717 1.00 24.04 H new ATOM 0 HD3 PRO A 55 -0.554 7.077 -12.653 1.00 24.04 H new ATOM 879 N PRO A 56 -0.342 12.306 -14.357 1.00 34.22 N ATOM 880 CA PRO A 56 -0.852 13.677 -14.292 1.00 50.24 C ATOM 881 C PRO A 56 -2.313 13.773 -14.720 1.00 53.54 C ATOM 882 O PRO A 56 -2.712 13.195 -15.731 1.00 42.24 O ATOM 883 CB PRO A 56 0.043 14.436 -15.275 1.00 60.23 C ATOM 884 CG PRO A 56 0.518 13.398 -16.233 1.00 60.43 C ATOM 885 CD PRO A 56 0.640 12.127 -15.440 1.00 31.30 C ATOM 0 HA PRO A 56 -0.826 14.073 -13.277 1.00 50.24 H new ATOM 0 HB2 PRO A 56 -0.510 15.224 -15.787 1.00 60.23 H new ATOM 0 HB3 PRO A 56 0.878 14.914 -14.763 1.00 60.23 H new ATOM 0 HG2 PRO A 56 -0.185 13.277 -17.058 1.00 60.43 H new ATOM 0 HG3 PRO A 56 1.476 13.679 -16.669 1.00 60.43 H new ATOM 0 HD2 PRO A 56 0.413 11.251 -16.047 1.00 31.30 H new ATOM 0 HD3 PRO A 56 1.649 11.992 -15.050 1.00 31.30 H new ATOM 893 N SER A 57 -3.106 14.507 -13.945 1.00 74.45 N ATOM 894 CA SER A 57 -4.522 14.675 -14.243 1.00 3.02 C ATOM 895 C SER A 57 -5.202 15.535 -13.182 1.00 22.40 C ATOM 896 O SER A 57 -5.577 16.679 -13.440 1.00 11.10 O ATOM 897 CB SER A 57 -5.213 13.313 -14.329 1.00 72.13 C ATOM 898 OG SER A 57 -6.619 13.445 -14.213 1.00 50.22 O ATOM 0 H SER A 57 -2.791 14.994 -13.106 1.00 74.45 H new ATOM 0 HA SER A 57 -4.607 15.179 -15.206 1.00 3.02 H new ATOM 0 HB2 SER A 57 -4.967 12.836 -15.278 1.00 72.13 H new ATOM 0 HB3 SER A 57 -4.840 12.662 -13.539 1.00 72.13 H new ATOM 0 HG SER A 57 -7.037 12.560 -14.273 1.00 50.22 H new ATOM 904 N ASP A 58 -5.357 14.977 -11.986 1.00 34.22 N ATOM 905 CA ASP A 58 -5.990 15.691 -10.884 1.00 64.42 C ATOM 906 C ASP A 58 -5.270 15.409 -9.569 1.00 24.33 C ATOM 907 O ASP A 58 -5.230 14.270 -9.104 1.00 72.32 O ATOM 908 CB ASP A 58 -7.462 15.295 -10.769 1.00 34.01 C ATOM 909 CG ASP A 58 -8.389 16.326 -11.382 1.00 24.20 C ATOM 910 OD1 ASP A 58 -8.583 16.292 -12.616 1.00 1.11 O ATOM 911 OD2 ASP A 58 -8.921 17.168 -10.628 1.00 64.24 O ATOM 0 H ASP A 58 -5.052 14.031 -11.755 1.00 34.22 H new ATOM 0 HA ASP A 58 -5.925 16.759 -11.091 1.00 64.42 H new ATOM 0 HB2 ASP A 58 -7.616 14.334 -11.260 1.00 34.01 H new ATOM 0 HB3 ASP A 58 -7.718 15.160 -9.718 1.00 34.01 H new ATOM 916 N ASP A 59 -4.703 16.453 -8.975 1.00 63.42 N ATOM 917 CA ASP A 59 -3.985 16.318 -7.713 1.00 62.32 C ATOM 918 C ASP A 59 -4.753 16.985 -6.576 1.00 2.23 C ATOM 919 O ASP A 59 -4.475 18.120 -6.188 1.00 71.22 O ATOM 920 CB ASP A 59 -2.587 16.930 -7.828 1.00 3.22 C ATOM 921 CG ASP A 59 -2.547 18.103 -8.788 1.00 60.25 C ATOM 922 OD1 ASP A 59 -2.510 17.865 -10.013 1.00 60.32 O ATOM 923 OD2 ASP A 59 -2.551 19.259 -8.314 1.00 1.15 O ATOM 0 H ASP A 59 -4.727 17.402 -9.347 1.00 63.42 H new ATOM 0 HA ASP A 59 -3.891 15.255 -7.490 1.00 62.32 H new ATOM 0 HB2 ASP A 59 -2.255 17.258 -6.843 1.00 3.22 H new ATOM 0 HB3 ASP A 59 -1.885 16.166 -8.163 1.00 3.22 H new ATOM 928 N PRO A 60 -5.744 16.265 -6.030 1.00 4.03 N ATOM 929 CA PRO A 60 -6.574 16.768 -4.930 1.00 73.11 C ATOM 930 C PRO A 60 -5.798 16.875 -3.621 1.00 72.13 C ATOM 931 O PRO A 60 -6.265 17.488 -2.660 1.00 52.31 O ATOM 932 CB PRO A 60 -7.679 15.716 -4.810 1.00 53.41 C ATOM 933 CG PRO A 60 -7.076 14.468 -5.357 1.00 41.44 C ATOM 934 CD PRO A 60 -6.132 14.906 -6.442 1.00 72.25 C ATOM 0 HA PRO A 60 -6.944 17.775 -5.126 1.00 73.11 H new ATOM 0 HB2 PRO A 60 -7.989 15.584 -3.773 1.00 53.41 H new ATOM 0 HB3 PRO A 60 -8.566 16.007 -5.373 1.00 53.41 H new ATOM 0 HG2 PRO A 60 -6.548 13.916 -4.579 1.00 41.44 H new ATOM 0 HG3 PRO A 60 -7.845 13.804 -5.753 1.00 41.44 H new ATOM 0 HD2 PRO A 60 -5.268 14.246 -6.513 1.00 72.25 H new ATOM 0 HD3 PRO A 60 -6.615 14.905 -7.419 1.00 72.25 H new ATOM 942 N TYR A 61 -4.612 16.278 -3.591 1.00 21.54 N ATOM 943 CA TYR A 61 -3.773 16.305 -2.399 1.00 63.33 C ATOM 944 C TYR A 61 -2.506 17.118 -2.644 1.00 74.23 C ATOM 945 O TYR A 61 -1.701 17.326 -1.736 1.00 3.11 O ATOM 946 CB TYR A 61 -3.406 14.882 -1.975 1.00 52.13 C ATOM 947 CG TYR A 61 -3.482 13.876 -3.102 1.00 62.41 C ATOM 948 CD1 TYR A 61 -2.531 13.867 -4.115 1.00 42.12 C ATOM 949 CD2 TYR A 61 -4.503 12.937 -3.153 1.00 4.54 C ATOM 950 CE1 TYR A 61 -2.596 12.950 -5.147 1.00 23.53 C ATOM 951 CE2 TYR A 61 -4.576 12.016 -4.179 1.00 54.10 C ATOM 952 CZ TYR A 61 -3.620 12.026 -5.174 1.00 41.22 C ATOM 953 OH TYR A 61 -3.690 11.111 -6.199 1.00 72.04 O ATOM 0 H TYR A 61 -4.210 15.769 -4.378 1.00 21.54 H new ATOM 0 HA TYR A 61 -4.339 16.780 -1.598 1.00 63.33 H new ATOM 0 HB2 TYR A 61 -2.395 14.883 -1.567 1.00 52.13 H new ATOM 0 HB3 TYR A 61 -4.073 14.567 -1.173 1.00 52.13 H new ATOM 0 HD1 TYR A 61 -1.728 14.589 -4.096 1.00 42.12 H new ATOM 0 HD2 TYR A 61 -5.254 12.927 -2.376 1.00 4.54 H new ATOM 0 HE1 TYR A 61 -1.850 12.957 -5.928 1.00 23.53 H new ATOM 0 HE2 TYR A 61 -5.377 11.292 -4.203 1.00 54.10 H new ATOM 0 HH TYR A 61 -4.470 10.532 -6.068 1.00 72.04 H new ATOM 963 N GLY A 62 -2.333 17.577 -3.880 1.00 14.13 N ATOM 964 CA GLY A 62 -1.162 18.362 -4.225 1.00 0.14 C ATOM 965 C GLY A 62 0.054 17.500 -4.495 1.00 33.42 C ATOM 966 O GLY A 62 1.130 17.743 -3.947 1.00 44.22 O ATOM 0 H GLY A 62 -2.984 17.419 -4.649 1.00 14.13 H new ATOM 0 HA2 GLY A 62 -1.379 18.965 -5.107 1.00 0.14 H new ATOM 0 HA3 GLY A 62 -0.940 19.054 -3.413 1.00 0.14 H new ATOM 970 N SER A 63 -0.114 16.488 -5.339 1.00 52.14 N ATOM 971 CA SER A 63 0.979 15.583 -5.677 1.00 3.15 C ATOM 972 C SER A 63 1.780 16.117 -6.859 1.00 71.14 C ATOM 973 O SER A 63 2.904 15.681 -7.110 1.00 21.55 O ATOM 974 CB SER A 63 0.435 14.191 -6.002 1.00 44.43 C ATOM 975 OG SER A 63 -0.383 14.221 -7.160 1.00 23.44 O ATOM 0 H SER A 63 -0.997 16.273 -5.802 1.00 52.14 H new ATOM 0 HA SER A 63 1.641 15.514 -4.814 1.00 3.15 H new ATOM 0 HB2 SER A 63 1.264 13.500 -6.156 1.00 44.43 H new ATOM 0 HB3 SER A 63 -0.140 13.815 -5.156 1.00 44.43 H new ATOM 0 HG SER A 63 0.182 14.280 -7.958 1.00 23.44 H new ATOM 981 N TRP A 64 1.195 17.065 -7.584 1.00 10.12 N ATOM 982 CA TRP A 64 1.855 17.659 -8.741 1.00 24.30 C ATOM 983 C TRP A 64 1.697 19.176 -8.738 1.00 1.41 C ATOM 984 O TRP A 64 0.824 19.715 -8.059 1.00 41.03 O ATOM 985 CB TRP A 64 1.283 17.077 -10.035 1.00 35.34 C ATOM 986 CG TRP A 64 1.787 15.698 -10.340 1.00 25.44 C ATOM 987 CD1 TRP A 64 1.126 14.521 -10.137 1.00 14.20 C ATOM 988 CD2 TRP A 64 3.060 15.356 -10.898 1.00 10.24 C ATOM 989 NE1 TRP A 64 1.911 13.466 -10.537 1.00 23.24 N ATOM 990 CE2 TRP A 64 3.101 13.952 -11.008 1.00 73.11 C ATOM 991 CE3 TRP A 64 4.167 16.097 -11.318 1.00 43.33 C ATOM 992 CZ2 TRP A 64 4.207 13.278 -11.520 1.00 73.34 C ATOM 993 CZ3 TRP A 64 5.264 15.428 -11.825 1.00 14.33 C ATOM 994 CH2 TRP A 64 5.277 14.030 -11.924 1.00 33.43 C ATOM 0 H TRP A 64 0.266 17.438 -7.391 1.00 10.12 H new ATOM 0 HA TRP A 64 2.917 17.423 -8.683 1.00 24.30 H new ATOM 0 HB2 TRP A 64 0.196 17.051 -9.964 1.00 35.34 H new ATOM 0 HB3 TRP A 64 1.533 17.739 -10.864 1.00 35.34 H new ATOM 0 HD1 TRP A 64 0.132 14.432 -9.723 1.00 14.20 H new ATOM 0 HE1 TRP A 64 1.649 12.481 -10.490 1.00 23.24 H new ATOM 0 HE3 TRP A 64 4.165 17.175 -11.248 1.00 43.33 H new ATOM 0 HZ2 TRP A 64 4.220 12.201 -11.596 1.00 73.34 H new ATOM 0 HZ3 TRP A 64 6.126 15.991 -12.150 1.00 14.33 H new ATOM 0 HH2 TRP A 64 6.149 13.536 -12.327 1.00 33.43 H new ATOM 1005 N GLU A 65 2.545 19.856 -9.502 1.00 62.20 N ATOM 1006 CA GLU A 65 2.499 21.312 -9.585 1.00 11.32 C ATOM 1007 C GLU A 65 2.866 21.788 -10.987 1.00 60.31 C ATOM 1008 O GLU A 65 4.034 21.768 -11.375 1.00 72.01 O ATOM 1009 CB GLU A 65 3.446 21.934 -8.558 1.00 62.25 C ATOM 1010 CG GLU A 65 3.320 23.445 -8.451 1.00 3.43 C ATOM 1011 CD GLU A 65 4.221 24.032 -7.381 1.00 54.42 C ATOM 1012 OE1 GLU A 65 4.857 23.247 -6.647 1.00 2.35 O ATOM 1013 OE2 GLU A 65 4.289 25.274 -7.278 1.00 52.24 O ATOM 0 H GLU A 65 3.272 19.423 -10.072 1.00 62.20 H new ATOM 0 HA GLU A 65 1.480 21.631 -9.367 1.00 11.32 H new ATOM 0 HB2 GLU A 65 3.251 21.491 -7.581 1.00 62.25 H new ATOM 0 HB3 GLU A 65 4.473 21.681 -8.823 1.00 62.25 H new ATOM 0 HG2 GLU A 65 3.564 23.895 -9.413 1.00 3.43 H new ATOM 0 HG3 GLU A 65 2.284 23.705 -8.231 1.00 3.43 H new ATOM 1020 N TYR A 66 1.861 22.216 -11.743 1.00 32.05 N ATOM 1021 CA TYR A 66 2.076 22.694 -13.103 1.00 60.05 C ATOM 1022 C TYR A 66 2.973 23.928 -13.111 1.00 24.50 C ATOM 1023 O TYR A 66 2.583 24.996 -12.635 1.00 51.04 O ATOM 1024 CB TYR A 66 0.738 23.018 -13.770 1.00 51.24 C ATOM 1025 CG TYR A 66 0.874 23.845 -15.029 1.00 62.44 C ATOM 1026 CD1 TYR A 66 0.882 25.234 -14.973 1.00 2.25 C ATOM 1027 CD2 TYR A 66 0.996 23.239 -16.273 1.00 63.44 C ATOM 1028 CE1 TYR A 66 1.004 25.994 -16.120 1.00 33.23 C ATOM 1029 CE2 TYR A 66 1.122 23.991 -17.425 1.00 4.45 C ATOM 1030 CZ TYR A 66 1.123 25.368 -17.343 1.00 73.24 C ATOM 1031 OH TYR A 66 1.248 26.122 -18.488 1.00 24.21 O ATOM 0 H TYR A 66 0.889 22.242 -11.436 1.00 32.05 H new ATOM 0 HA TYR A 66 2.572 21.903 -13.665 1.00 60.05 H new ATOM 0 HB2 TYR A 66 0.226 22.086 -14.011 1.00 51.24 H new ATOM 0 HB3 TYR A 66 0.108 23.553 -13.060 1.00 51.24 H new ATOM 0 HD1 TYR A 66 0.791 25.727 -14.017 1.00 2.25 H new ATOM 0 HD2 TYR A 66 0.992 22.161 -16.341 1.00 63.44 H new ATOM 0 HE1 TYR A 66 1.006 27.072 -16.059 1.00 33.23 H new ATOM 0 HE2 TYR A 66 1.219 23.504 -18.384 1.00 4.45 H new ATOM 0 HH TYR A 66 1.323 25.528 -19.264 1.00 24.21 H new ATOM 1041 N LEU A 67 4.176 23.775 -13.653 1.00 22.14 N ATOM 1042 CA LEU A 67 5.129 24.877 -13.723 1.00 54.13 C ATOM 1043 C LEU A 67 5.088 25.545 -15.093 1.00 43.50 C ATOM 1044 O LEU A 67 5.543 26.677 -15.257 1.00 32.33 O ATOM 1045 CB LEU A 67 6.543 24.372 -13.432 1.00 74.53 C ATOM 1046 CG LEU A 67 6.682 23.399 -12.262 1.00 35.14 C ATOM 1047 CD1 LEU A 67 8.111 22.890 -12.155 1.00 31.01 C ATOM 1048 CD2 LEU A 67 6.253 24.063 -10.962 1.00 11.44 C ATOM 0 H LEU A 67 4.515 22.899 -14.050 1.00 22.14 H new ATOM 0 HA LEU A 67 4.851 25.615 -12.971 1.00 54.13 H new ATOM 0 HB2 LEU A 67 6.925 23.886 -14.330 1.00 74.53 H new ATOM 0 HB3 LEU A 67 7.182 25.234 -13.239 1.00 74.53 H new ATOM 0 HG LEU A 67 6.028 22.547 -12.446 1.00 35.14 H new ATOM 0 HD11 LEU A 67 8.189 22.199 -11.316 1.00 31.01 H new ATOM 0 HD12 LEU A 67 8.384 22.375 -13.076 1.00 31.01 H new ATOM 0 HD13 LEU A 67 8.786 23.731 -11.996 1.00 31.01 H new ATOM 0 HD21 LEU A 67 6.359 23.355 -10.140 1.00 11.44 H new ATOM 0 HD22 LEU A 67 6.881 24.934 -10.774 1.00 11.44 H new ATOM 0 HD23 LEU A 67 5.212 24.376 -11.040 1.00 11.44 H new ATOM 1060 N GLY A 68 4.536 24.839 -16.075 1.00 53.41 N ATOM 1061 CA GLY A 68 4.443 25.381 -17.418 1.00 5.24 C ATOM 1062 C GLY A 68 4.215 24.307 -18.463 1.00 3.44 C ATOM 1063 O GLY A 68 3.815 23.190 -18.136 1.00 62.31 O ATOM 0 H GLY A 68 4.151 23.901 -15.964 1.00 53.41 H new ATOM 0 HA2 GLY A 68 3.627 26.103 -17.459 1.00 5.24 H new ATOM 0 HA3 GLY A 68 5.360 25.922 -17.652 1.00 5.24 H new ATOM 1067 N GLU A 69 4.466 24.647 -19.723 1.00 55.11 N ATOM 1068 CA GLU A 69 4.282 23.702 -20.819 1.00 33.13 C ATOM 1069 C GLU A 69 5.605 23.428 -21.529 1.00 45.14 C ATOM 1070 O GLU A 69 6.478 24.293 -21.593 1.00 3.13 O ATOM 1071 CB GLU A 69 3.256 24.240 -21.819 1.00 25.13 C ATOM 1072 CG GLU A 69 1.927 23.505 -21.780 1.00 5.21 C ATOM 1073 CD GLU A 69 0.879 24.149 -22.668 1.00 62.33 C ATOM 1074 OE1 GLU A 69 1.096 25.298 -23.106 1.00 74.33 O ATOM 1075 OE2 GLU A 69 -0.159 23.503 -22.924 1.00 34.11 O ATOM 0 H GLU A 69 4.797 25.568 -20.010 1.00 55.11 H new ATOM 0 HA GLU A 69 3.914 22.766 -20.400 1.00 33.13 H new ATOM 0 HB2 GLU A 69 3.083 25.297 -21.617 1.00 25.13 H new ATOM 0 HB3 GLU A 69 3.670 24.171 -22.825 1.00 25.13 H new ATOM 0 HG2 GLU A 69 2.078 22.472 -22.093 1.00 5.21 H new ATOM 0 HG3 GLU A 69 1.561 23.477 -20.754 1.00 5.21 H new ATOM 1082 N ALA A 70 5.746 22.218 -22.060 1.00 0.42 N ATOM 1083 CA ALA A 70 6.960 21.830 -22.766 1.00 42.40 C ATOM 1084 C ALA A 70 7.323 22.853 -23.837 1.00 62.33 C ATOM 1085 O ALA A 70 8.499 23.140 -24.059 1.00 43.12 O ATOM 1086 CB ALA A 70 6.792 20.452 -23.388 1.00 13.15 C ATOM 0 H ALA A 70 5.034 21.489 -22.014 1.00 0.42 H new ATOM 0 HA ALA A 70 7.775 21.794 -22.043 1.00 42.40 H new ATOM 0 HB1 ALA A 70 7.707 20.175 -23.912 1.00 13.15 H new ATOM 0 HB2 ALA A 70 6.587 19.722 -22.605 1.00 13.15 H new ATOM 0 HB3 ALA A 70 5.961 20.470 -24.093 1.00 13.15 H new