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 52 THR OG1 : rot -31:sc= 0.102 USER MOD Set 1.2: A 63 SER OG : rot 6:sc= -1.22! USER MOD Single : A 27 TYR OH : rot 180:sc= -0.746 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 130:sc= 2.01 USER MOD Single : A 34 ASN : amide:sc= -0.249 K(o=-0.25,f=-2.2!) USER MOD Single : A 35 GLN : amide:sc= -1.25 X(o=-1.2,f=-1.1) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=-0.061) 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 53 THR OG1 : rot 27:sc= 1.08 USER MOD Single : A 54 SER OG : rot 180:sc= -0.33 USER MOD Single : A 57 SER OG : rot 180:sc= 0.0212 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot -169:sc= 0.374 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 6.446 11.091 -18.451 1.00 50.44 N ATOM 409 CA TYR A 27 5.770 10.392 -17.364 1.00 53.45 C ATOM 410 C TYR A 27 5.787 8.884 -17.594 1.00 63.52 C ATOM 411 O TYR A 27 5.400 8.403 -18.658 1.00 4.42 O ATOM 412 CB TYR A 27 4.327 10.883 -17.233 1.00 23.41 C ATOM 413 CG TYR A 27 3.296 9.797 -17.441 1.00 74.13 C ATOM 414 CD1 TYR A 27 2.926 8.955 -16.400 1.00 33.43 C ATOM 415 CD2 TYR A 27 2.695 9.611 -18.680 1.00 2.22 C ATOM 416 CE1 TYR A 27 1.985 7.961 -16.585 1.00 54.15 C ATOM 417 CE2 TYR A 27 1.752 8.620 -18.874 1.00 2.12 C ATOM 418 CZ TYR A 27 1.401 7.797 -17.824 1.00 42.42 C ATOM 419 OH TYR A 27 0.463 6.808 -18.014 1.00 44.54 O ATOM 0 HA TYR A 27 6.305 10.607 -16.439 1.00 53.45 H new ATOM 0 HB2 TYR A 27 4.189 11.319 -16.243 1.00 23.41 H new ATOM 0 HB3 TYR A 27 4.156 11.679 -17.958 1.00 23.41 H new ATOM 0 HD1 TYR A 27 3.382 9.080 -15.429 1.00 33.43 H new ATOM 0 HD2 TYR A 27 2.970 10.252 -19.505 1.00 2.22 H new ATOM 0 HE1 TYR A 27 1.708 7.316 -15.764 1.00 54.15 H new ATOM 0 HE2 TYR A 27 1.292 8.490 -19.843 1.00 2.12 H new ATOM 0 HH TYR A 27 0.150 6.828 -18.942 1.00 44.54 H new ATOM 429 N GLU A 28 6.239 8.144 -16.586 1.00 1.23 N ATOM 430 CA GLU A 28 6.307 6.691 -16.676 1.00 14.43 C ATOM 431 C GLU A 28 5.325 6.038 -15.707 1.00 43.24 C ATOM 432 O GLU A 28 5.543 5.999 -14.496 1.00 14.43 O ATOM 433 CB GLU A 28 7.727 6.204 -16.384 1.00 60.35 C ATOM 434 CG GLU A 28 8.175 5.058 -17.277 1.00 23.14 C ATOM 435 CD GLU A 28 8.904 3.972 -16.510 1.00 65.41 C ATOM 436 OE1 GLU A 28 8.495 3.677 -15.366 1.00 51.45 O ATOM 437 OE2 GLU A 28 9.883 3.419 -17.051 1.00 14.34 O ATOM 0 H GLU A 28 6.563 8.527 -15.698 1.00 1.23 H new ATOM 0 HA GLU A 28 6.034 6.404 -17.692 1.00 14.43 H new ATOM 0 HB2 GLU A 28 8.419 7.038 -16.503 1.00 60.35 H new ATOM 0 HB3 GLU A 28 7.786 5.886 -15.343 1.00 60.35 H new ATOM 0 HG2 GLU A 28 7.305 4.627 -17.772 1.00 23.14 H new ATOM 0 HG3 GLU A 28 8.827 5.446 -18.059 1.00 23.14 H new ATOM 444 N PRO A 29 4.217 5.514 -16.251 1.00 43.23 N ATOM 445 CA PRO A 29 3.178 4.854 -15.454 1.00 63.23 C ATOM 446 C PRO A 29 3.648 3.520 -14.883 1.00 3.45 C ATOM 447 O PRO A 29 4.141 2.661 -15.611 1.00 14.42 O ATOM 448 CB PRO A 29 2.043 4.637 -16.458 1.00 20.30 C ATOM 449 CG PRO A 29 2.717 4.591 -17.785 1.00 54.44 C ATOM 450 CD PRO A 29 3.891 5.525 -17.687 1.00 40.43 C ATOM 0 HA PRO A 29 2.889 5.449 -14.587 1.00 63.23 H new ATOM 0 HB2 PRO A 29 1.506 3.711 -16.254 1.00 20.30 H new ATOM 0 HB3 PRO A 29 1.313 5.446 -16.412 1.00 20.30 H new ATOM 0 HG2 PRO A 29 3.043 3.578 -18.022 1.00 54.44 H new ATOM 0 HG3 PRO A 29 2.037 4.901 -18.579 1.00 54.44 H new ATOM 0 HD2 PRO A 29 4.730 5.181 -18.292 1.00 40.43 H new ATOM 0 HD3 PRO A 29 3.638 6.527 -18.034 1.00 40.43 H new ATOM 458 N GLY A 30 3.488 3.354 -13.573 1.00 20.21 N ATOM 459 CA GLY A 30 3.900 2.121 -12.926 1.00 40.34 C ATOM 460 C GLY A 30 5.171 2.287 -12.119 1.00 0.04 C ATOM 461 O GLY A 30 5.878 1.315 -11.853 1.00 74.42 O ATOM 0 H GLY A 30 3.081 4.050 -12.949 1.00 20.21 H new ATOM 0 HA2 GLY A 30 3.101 1.773 -12.272 1.00 40.34 H new ATOM 0 HA3 GLY A 30 4.051 1.351 -13.682 1.00 40.34 H new ATOM 465 N LYS A 31 5.464 3.522 -11.726 1.00 1.12 N ATOM 466 CA LYS A 31 6.660 3.814 -10.943 1.00 12.35 C ATOM 467 C LYS A 31 6.391 4.927 -9.935 1.00 42.42 C ATOM 468 O LYS A 31 6.079 6.056 -10.313 1.00 50.21 O ATOM 469 CB LYS A 31 7.813 4.213 -11.866 1.00 31.34 C ATOM 470 CG LYS A 31 8.944 4.932 -11.149 1.00 42.42 C ATOM 471 CD LYS A 31 10.269 4.739 -11.865 1.00 34.14 C ATOM 472 CE LYS A 31 11.328 4.168 -10.934 1.00 14.04 C ATOM 473 NZ LYS A 31 11.085 2.729 -10.634 1.00 64.02 N ATOM 0 H LYS A 31 4.889 4.338 -11.937 1.00 1.12 H new ATOM 0 HA LYS A 31 6.937 2.912 -10.396 1.00 12.35 H new ATOM 0 HB2 LYS A 31 8.209 3.318 -12.347 1.00 31.34 H new ATOM 0 HB3 LYS A 31 7.428 4.856 -12.657 1.00 31.34 H new ATOM 0 HG2 LYS A 31 8.716 5.996 -11.083 1.00 42.42 H new ATOM 0 HG3 LYS A 31 9.024 4.560 -10.128 1.00 42.42 H new ATOM 0 HD2 LYS A 31 10.131 4.070 -12.714 1.00 34.14 H new ATOM 0 HD3 LYS A 31 10.611 5.694 -12.264 1.00 34.14 H new ATOM 0 HE2 LYS A 31 12.312 4.283 -11.389 1.00 14.04 H new ATOM 0 HE3 LYS A 31 11.338 4.736 -10.004 1.00 14.04 H new ATOM 0 HZ1 LYS A 31 11.828 2.377 -9.997 1.00 64.02 H new ATOM 0 HZ2 LYS A 31 10.157 2.622 -10.177 1.00 64.02 H new ATOM 0 HZ3 LYS A 31 11.100 2.183 -11.519 1.00 64.02 H new ATOM 487 N GLU A 32 6.517 4.601 -8.653 1.00 4.11 N ATOM 488 CA GLU A 32 6.289 5.575 -7.592 1.00 24.12 C ATOM 489 C GLU A 32 7.033 6.876 -7.877 1.00 13.40 C ATOM 490 O GLU A 32 8.098 6.870 -8.496 1.00 65.15 O ATOM 491 CB GLU A 32 6.733 5.006 -6.243 1.00 21.12 C ATOM 492 CG GLU A 32 8.196 4.599 -6.205 1.00 52.43 C ATOM 493 CD GLU A 32 8.423 3.304 -5.450 1.00 63.23 C ATOM 494 OE1 GLU A 32 7.562 2.941 -4.623 1.00 3.33 O ATOM 495 OE2 GLU A 32 9.463 2.654 -5.687 1.00 2.50 O ATOM 0 H GLU A 32 6.775 3.671 -8.324 1.00 4.11 H new ATOM 0 HA GLU A 32 5.221 5.789 -7.555 1.00 24.12 H new ATOM 0 HB2 GLU A 32 6.551 5.750 -5.467 1.00 21.12 H new ATOM 0 HB3 GLU A 32 6.117 4.139 -6.004 1.00 21.12 H new ATOM 0 HG2 GLU A 32 8.565 4.490 -7.225 1.00 52.43 H new ATOM 0 HG3 GLU A 32 8.778 5.394 -5.739 1.00 52.43 H new ATOM 502 N TYR A 33 6.465 7.987 -7.424 1.00 73.24 N ATOM 503 CA TYR A 33 7.073 9.296 -7.634 1.00 42.22 C ATOM 504 C TYR A 33 7.129 10.085 -6.329 1.00 42.03 C ATOM 505 O TYR A 33 6.102 10.511 -5.803 1.00 4.40 O ATOM 506 CB TYR A 33 6.289 10.083 -8.685 1.00 64.24 C ATOM 507 CG TYR A 33 6.464 9.555 -10.091 1.00 12.23 C ATOM 508 CD1 TYR A 33 7.640 9.778 -10.797 1.00 0.24 C ATOM 509 CD2 TYR A 33 5.453 8.834 -10.714 1.00 43.23 C ATOM 510 CE1 TYR A 33 7.804 9.298 -12.082 1.00 1.42 C ATOM 511 CE2 TYR A 33 5.608 8.349 -11.999 1.00 61.22 C ATOM 512 CZ TYR A 33 6.785 8.583 -12.678 1.00 63.54 C ATOM 513 OH TYR A 33 6.943 8.103 -13.958 1.00 74.04 O ATOM 0 H TYR A 33 5.585 8.008 -6.909 1.00 73.24 H new ATOM 0 HA TYR A 33 8.092 9.143 -7.990 1.00 42.22 H new ATOM 0 HB2 TYR A 33 5.230 10.062 -8.427 1.00 64.24 H new ATOM 0 HB3 TYR A 33 6.604 11.126 -8.656 1.00 64.24 H new ATOM 0 HD1 TYR A 33 8.440 10.336 -10.333 1.00 0.24 H new ATOM 0 HD2 TYR A 33 4.530 8.649 -10.185 1.00 43.23 H new ATOM 0 HE1 TYR A 33 8.724 9.481 -12.617 1.00 1.42 H new ATOM 0 HE2 TYR A 33 4.812 7.790 -12.468 1.00 61.22 H new ATOM 0 HH TYR A 33 6.702 7.153 -13.983 1.00 74.04 H new ATOM 523 N ASN A 34 8.339 10.278 -5.813 1.00 10.05 N ATOM 524 CA ASN A 34 8.531 11.015 -4.570 1.00 73.13 C ATOM 525 C ASN A 34 8.428 12.519 -4.808 1.00 61.11 C ATOM 526 O ASN A 34 8.599 12.992 -5.932 1.00 0.23 O ATOM 527 CB ASN A 34 9.891 10.677 -3.957 1.00 70.54 C ATOM 528 CG ASN A 34 10.260 9.218 -4.138 1.00 13.23 C ATOM 529 OD1 ASN A 34 9.986 8.384 -3.274 1.00 71.12 O ATOM 530 ND2 ASN A 34 10.886 8.901 -5.266 1.00 53.33 N ATOM 0 H ASN A 34 9.201 9.934 -6.237 1.00 10.05 H new ATOM 0 HA ASN A 34 7.744 10.720 -3.876 1.00 73.13 H new ATOM 0 HB2 ASN A 34 10.658 11.302 -4.414 1.00 70.54 H new ATOM 0 HB3 ASN A 34 9.877 10.916 -2.894 1.00 70.54 H new ATOM 0 HD21 ASN A 34 11.159 7.934 -5.443 1.00 53.33 H new ATOM 0 HD22 ASN A 34 11.093 9.624 -5.955 1.00 53.33 H new ATOM 537 N GLN A 35 8.149 13.263 -3.743 1.00 50.53 N ATOM 538 CA GLN A 35 8.023 14.713 -3.837 1.00 12.30 C ATOM 539 C GLN A 35 9.240 15.322 -4.525 1.00 71.21 C ATOM 540 O GLN A 35 10.379 14.966 -4.223 1.00 73.11 O ATOM 541 CB GLN A 35 7.850 15.322 -2.445 1.00 61.24 C ATOM 542 CG GLN A 35 9.146 15.408 -1.654 1.00 0.40 C ATOM 543 CD GLN A 35 9.771 14.049 -1.410 1.00 11.13 C ATOM 544 OE1 GLN A 35 10.908 13.795 -1.808 1.00 65.31 O ATOM 545 NE2 GLN A 35 9.030 13.165 -0.752 1.00 52.20 N ATOM 0 H GLN A 35 8.006 12.887 -2.806 1.00 50.53 H new ATOM 0 HA GLN A 35 7.141 14.938 -4.436 1.00 12.30 H new ATOM 0 HB2 GLN A 35 7.428 16.322 -2.545 1.00 61.24 H new ATOM 0 HB3 GLN A 35 7.130 14.726 -1.884 1.00 61.24 H new ATOM 0 HG2 GLN A 35 9.854 16.038 -2.192 1.00 0.40 H new ATOM 0 HG3 GLN A 35 8.952 15.892 -0.697 1.00 0.40 H new ATOM 0 HE21 GLN A 35 8.092 13.417 -0.440 1.00 52.20 H new ATOM 0 HE22 GLN A 35 9.399 12.234 -0.559 1.00 52.20 H new ATOM 554 N GLY A 36 8.993 16.243 -5.452 1.00 0.43 N ATOM 555 CA GLY A 36 10.079 16.885 -6.167 1.00 74.24 C ATOM 556 C GLY A 36 10.321 16.268 -7.530 1.00 52.32 C ATOM 557 O GLY A 36 10.914 16.896 -8.408 1.00 31.33 O ATOM 0 H GLY A 36 8.060 16.555 -5.720 1.00 0.43 H new ATOM 0 HA2 GLY A 36 9.855 17.945 -6.286 1.00 74.24 H new ATOM 0 HA3 GLY A 36 10.991 16.817 -5.574 1.00 74.24 H new ATOM 561 N ASP A 37 9.863 15.034 -7.708 1.00 54.01 N ATOM 562 CA ASP A 37 10.033 14.330 -8.975 1.00 61.41 C ATOM 563 C ASP A 37 9.361 15.090 -10.113 1.00 2.40 C ATOM 564 O ASP A 37 8.202 15.492 -10.005 1.00 20.23 O ATOM 565 CB ASP A 37 9.458 12.916 -8.879 1.00 62.21 C ATOM 566 CG ASP A 37 10.332 11.991 -8.056 1.00 20.33 C ATOM 567 OD1 ASP A 37 11.247 12.492 -7.369 1.00 64.01 O ATOM 568 OD2 ASP A 37 10.100 10.765 -8.098 1.00 32.24 O ATOM 0 H ASP A 37 9.371 14.500 -6.992 1.00 54.01 H new ATOM 0 HA ASP A 37 11.100 14.265 -9.186 1.00 61.41 H new ATOM 0 HB2 ASP A 37 8.463 12.961 -8.436 1.00 62.21 H new ATOM 0 HB3 ASP A 37 9.342 12.505 -9.882 1.00 62.21 H new ATOM 573 N ILE A 38 10.096 15.284 -11.203 1.00 45.32 N ATOM 574 CA ILE A 38 9.569 15.997 -12.361 1.00 54.24 C ATOM 575 C ILE A 38 9.595 15.117 -13.606 1.00 35.51 C ATOM 576 O ILE A 38 10.563 14.394 -13.849 1.00 41.12 O ATOM 577 CB ILE A 38 10.366 17.285 -12.641 1.00 2.32 C ATOM 578 CG1 ILE A 38 10.309 18.218 -11.429 1.00 71.21 C ATOM 579 CG2 ILE A 38 9.827 17.983 -13.880 1.00 53.34 C ATOM 580 CD1 ILE A 38 11.200 19.434 -11.561 1.00 11.24 C ATOM 0 H ILE A 38 11.057 14.958 -11.309 1.00 45.32 H new ATOM 0 HA ILE A 38 8.538 16.261 -12.126 1.00 54.24 H new ATOM 0 HB ILE A 38 11.407 17.019 -12.823 1.00 2.32 H new ATOM 0 HG12 ILE A 38 9.280 18.546 -11.281 1.00 71.21 H new ATOM 0 HG13 ILE A 38 10.598 17.661 -10.538 1.00 71.21 H new ATOM 0 HG21 ILE A 38 10.401 18.891 -14.064 1.00 53.34 H new ATOM 0 HG22 ILE A 38 9.914 17.318 -14.739 1.00 53.34 H new ATOM 0 HG23 ILE A 38 8.779 18.241 -13.726 1.00 53.34 H new ATOM 0 HD11 ILE A 38 11.109 20.050 -10.667 1.00 11.24 H new ATOM 0 HD12 ILE A 38 12.236 19.115 -11.679 1.00 11.24 H new ATOM 0 HD13 ILE A 38 10.898 20.014 -12.433 1.00 11.24 H new ATOM 592 N VAL A 39 8.527 15.183 -14.394 1.00 15.25 N ATOM 593 CA VAL A 39 8.428 14.393 -15.616 1.00 43.21 C ATOM 594 C VAL A 39 7.678 15.155 -16.703 1.00 41.13 C ATOM 595 O VAL A 39 6.799 15.966 -16.411 1.00 53.22 O ATOM 596 CB VAL A 39 7.716 13.051 -15.362 1.00 34.21 C ATOM 597 CG1 VAL A 39 8.369 12.311 -14.205 1.00 72.43 C ATOM 598 CG2 VAL A 39 6.236 13.276 -15.093 1.00 15.33 C ATOM 0 H VAL A 39 7.718 15.775 -14.208 1.00 15.25 H new ATOM 0 HA VAL A 39 9.447 14.197 -15.949 1.00 43.21 H new ATOM 0 HB VAL A 39 7.810 12.435 -16.256 1.00 34.21 H new ATOM 0 HG11 VAL A 39 7.853 11.365 -14.040 1.00 72.43 H new ATOM 0 HG12 VAL A 39 9.415 12.117 -14.441 1.00 72.43 H new ATOM 0 HG13 VAL A 39 8.308 12.920 -13.303 1.00 72.43 H new ATOM 0 HG21 VAL A 39 5.749 12.317 -14.916 1.00 15.33 H new ATOM 0 HG22 VAL A 39 6.118 13.911 -14.215 1.00 15.33 H new ATOM 0 HG23 VAL A 39 5.779 13.761 -15.955 1.00 15.33 H new ATOM 608 N GLU A 40 8.032 14.889 -17.956 1.00 41.04 N ATOM 609 CA GLU A 40 7.392 15.551 -19.087 1.00 45.12 C ATOM 610 C GLU A 40 6.114 14.822 -19.492 1.00 53.33 C ATOM 611 O GLU A 40 5.993 13.610 -19.310 1.00 61.25 O ATOM 612 CB GLU A 40 8.352 15.621 -20.276 1.00 13.24 C ATOM 613 CG GLU A 40 7.754 16.287 -21.503 1.00 53.21 C ATOM 614 CD GLU A 40 7.266 15.285 -22.532 1.00 44.21 C ATOM 615 OE1 GLU A 40 8.108 14.737 -23.274 1.00 65.54 O ATOM 616 OE2 GLU A 40 6.041 15.050 -22.596 1.00 13.05 O ATOM 0 H GLU A 40 8.758 14.220 -18.214 1.00 41.04 H new ATOM 0 HA GLU A 40 7.130 16.564 -18.782 1.00 45.12 H new ATOM 0 HB2 GLU A 40 9.247 16.166 -19.977 1.00 13.24 H new ATOM 0 HB3 GLU A 40 8.666 14.611 -20.538 1.00 13.24 H new ATOM 0 HG2 GLU A 40 6.923 16.923 -21.198 1.00 53.21 H new ATOM 0 HG3 GLU A 40 8.501 16.936 -21.960 1.00 53.21 H new ATOM 623 N TYR A 41 5.163 15.568 -20.043 1.00 65.30 N ATOM 624 CA TYR A 41 3.893 14.995 -20.471 1.00 14.33 C ATOM 625 C TYR A 41 3.310 15.778 -21.644 1.00 21.33 C ATOM 626 O TYR A 41 2.874 16.917 -21.487 1.00 54.45 O ATOM 627 CB TYR A 41 2.898 14.978 -19.309 1.00 30.30 C ATOM 628 CG TYR A 41 1.681 14.119 -19.567 1.00 22.32 C ATOM 629 CD1 TYR A 41 1.781 12.735 -19.608 1.00 12.33 C ATOM 630 CD2 TYR A 41 0.432 14.693 -19.768 1.00 21.13 C ATOM 631 CE1 TYR A 41 0.670 11.945 -19.844 1.00 21.30 C ATOM 632 CE2 TYR A 41 -0.683 13.912 -20.002 1.00 45.44 C ATOM 633 CZ TYR A 41 -0.559 12.539 -20.039 1.00 72.22 C ATOM 634 OH TYR A 41 -1.667 11.758 -20.274 1.00 31.11 O ATOM 0 H TYR A 41 5.248 16.572 -20.204 1.00 65.30 H new ATOM 0 HA TYR A 41 4.077 13.971 -20.796 1.00 14.33 H new ATOM 0 HB2 TYR A 41 3.404 14.617 -18.414 1.00 30.30 H new ATOM 0 HB3 TYR A 41 2.575 15.999 -19.103 1.00 30.30 H new ATOM 0 HD1 TYR A 41 2.742 12.267 -19.453 1.00 12.33 H new ATOM 0 HD2 TYR A 41 0.331 15.768 -19.741 1.00 21.13 H new ATOM 0 HE1 TYR A 41 0.765 10.870 -19.875 1.00 21.30 H new ATOM 0 HE2 TYR A 41 -1.647 14.374 -20.155 1.00 45.44 H new ATOM 0 HH TYR A 41 -2.453 12.332 -20.389 1.00 31.11 H new ATOM 644 N ASN A 42 3.304 15.155 -22.818 1.00 60.33 N ATOM 645 CA ASN A 42 2.775 15.793 -24.018 1.00 34.41 C ATOM 646 C ASN A 42 3.467 17.128 -24.276 1.00 3.35 C ATOM 647 O ASN A 42 2.889 18.032 -24.879 1.00 70.40 O ATOM 648 CB ASN A 42 1.266 16.005 -23.885 1.00 22.40 C ATOM 649 CG ASN A 42 0.508 15.563 -25.121 1.00 43.24 C ATOM 650 OD1 ASN A 42 0.933 15.820 -26.248 1.00 61.02 O ATOM 651 ND2 ASN A 42 -0.621 14.896 -24.916 1.00 35.03 N ATOM 0 H ASN A 42 3.659 14.210 -22.964 1.00 60.33 H new ATOM 0 HA ASN A 42 2.970 15.134 -24.865 1.00 34.41 H new ATOM 0 HB2 ASN A 42 0.899 15.452 -23.020 1.00 22.40 H new ATOM 0 HB3 ASN A 42 1.065 17.060 -23.697 1.00 22.40 H new ATOM 0 HD21 ASN A 42 -1.174 14.574 -25.710 1.00 35.03 H new ATOM 0 HD22 ASN A 42 -0.935 14.705 -23.964 1.00 35.03 H new ATOM 658 N GLY A 43 4.709 17.244 -23.814 1.00 50.50 N ATOM 659 CA GLY A 43 5.459 18.472 -24.004 1.00 0.30 C ATOM 660 C GLY A 43 5.298 19.435 -22.845 1.00 20.02 C ATOM 661 O GLY A 43 5.591 20.624 -22.971 1.00 44.11 O ATOM 0 H GLY A 43 5.208 16.510 -23.312 1.00 50.50 H new ATOM 0 HA2 GLY A 43 6.515 18.233 -24.130 1.00 0.30 H new ATOM 0 HA3 GLY A 43 5.130 18.956 -24.923 1.00 0.30 H new ATOM 665 N LYS A 44 4.828 18.923 -21.713 1.00 31.03 N ATOM 666 CA LYS A 44 4.627 19.745 -20.525 1.00 72.45 C ATOM 667 C LYS A 44 5.625 19.375 -19.433 1.00 65.55 C ATOM 668 O LYS A 44 6.494 18.526 -19.633 1.00 73.43 O ATOM 669 CB LYS A 44 3.199 19.582 -20.002 1.00 52.30 C ATOM 670 CG LYS A 44 2.519 20.898 -19.668 1.00 4.42 C ATOM 671 CD LYS A 44 1.124 20.973 -20.266 1.00 21.21 C ATOM 672 CE LYS A 44 1.174 21.208 -21.768 1.00 5.13 C ATOM 673 NZ LYS A 44 0.567 20.078 -22.526 1.00 43.54 N ATOM 0 H LYS A 44 4.579 17.941 -21.593 1.00 31.03 H new ATOM 0 HA LYS A 44 4.788 20.787 -20.803 1.00 72.45 H new ATOM 0 HB2 LYS A 44 2.605 19.056 -20.749 1.00 52.30 H new ATOM 0 HB3 LYS A 44 3.217 18.956 -19.110 1.00 52.30 H new ATOM 0 HG2 LYS A 44 2.458 21.013 -18.586 1.00 4.42 H new ATOM 0 HG3 LYS A 44 3.122 21.725 -20.043 1.00 4.42 H new ATOM 0 HD2 LYS A 44 0.588 20.047 -20.059 1.00 21.21 H new ATOM 0 HD3 LYS A 44 0.565 21.778 -19.789 1.00 21.21 H new ATOM 0 HE2 LYS A 44 0.648 22.132 -22.009 1.00 5.13 H new ATOM 0 HE3 LYS A 44 2.210 21.341 -22.081 1.00 5.13 H new ATOM 0 HZ1 LYS A 44 0.620 20.276 -23.546 1.00 43.54 H new ATOM 0 HZ2 LYS A 44 1.085 19.201 -22.316 1.00 43.54 H new ATOM 0 HZ3 LYS A 44 -0.429 19.967 -22.246 1.00 43.54 H new ATOM 687 N LEU A 45 5.494 20.017 -18.277 1.00 51.25 N ATOM 688 CA LEU A 45 6.384 19.755 -17.152 1.00 24.33 C ATOM 689 C LEU A 45 5.626 19.830 -15.829 1.00 72.34 C ATOM 690 O LEU A 45 5.088 20.877 -15.469 1.00 4.54 O ATOM 691 CB LEU A 45 7.541 20.756 -17.146 1.00 52.22 C ATOM 692 CG LEU A 45 8.580 20.587 -18.255 1.00 44.30 C ATOM 693 CD1 LEU A 45 9.614 21.701 -18.193 1.00 54.40 C ATOM 694 CD2 LEU A 45 9.253 19.226 -18.153 1.00 32.00 C ATOM 0 H LEU A 45 4.780 20.722 -18.095 1.00 51.25 H new ATOM 0 HA LEU A 45 6.784 18.747 -17.265 1.00 24.33 H new ATOM 0 HB2 LEU A 45 7.126 21.761 -17.215 1.00 52.22 H new ATOM 0 HB3 LEU A 45 8.050 20.687 -16.185 1.00 52.22 H new ATOM 0 HG LEU A 45 8.069 20.646 -19.216 1.00 44.30 H new ATOM 0 HD11 LEU A 45 10.345 21.564 -18.990 1.00 54.40 H new ATOM 0 HD12 LEU A 45 9.119 22.664 -18.317 1.00 54.40 H new ATOM 0 HD13 LEU A 45 10.120 21.674 -17.228 1.00 54.40 H new ATOM 0 HD21 LEU A 45 9.989 19.124 -18.950 1.00 32.00 H new ATOM 0 HD22 LEU A 45 9.750 19.137 -17.187 1.00 32.00 H new ATOM 0 HD23 LEU A 45 8.503 18.441 -18.249 1.00 32.00 H new ATOM 706 N TYR A 46 5.591 18.714 -15.111 1.00 24.23 N ATOM 707 CA TYR A 46 4.900 18.652 -13.828 1.00 51.41 C ATOM 708 C TYR A 46 5.856 18.241 -12.712 1.00 3.01 C ATOM 709 O TYR A 46 6.864 17.577 -12.955 1.00 45.52 O ATOM 710 CB TYR A 46 3.731 17.668 -13.902 1.00 30.51 C ATOM 711 CG TYR A 46 2.684 18.046 -14.924 1.00 51.12 C ATOM 712 CD1 TYR A 46 2.793 17.630 -16.246 1.00 60.31 C ATOM 713 CD2 TYR A 46 1.586 18.822 -14.570 1.00 14.01 C ATOM 714 CE1 TYR A 46 1.839 17.974 -17.184 1.00 70.23 C ATOM 715 CE2 TYR A 46 0.627 19.169 -15.502 1.00 35.13 C ATOM 716 CZ TYR A 46 0.757 18.743 -16.807 1.00 72.52 C ATOM 717 OH TYR A 46 -0.195 19.087 -17.738 1.00 44.24 O ATOM 0 H TYR A 46 6.033 17.840 -15.395 1.00 24.23 H new ATOM 0 HA TYR A 46 4.516 19.647 -13.603 1.00 51.41 H new ATOM 0 HB2 TYR A 46 4.116 16.676 -14.139 1.00 30.51 H new ATOM 0 HB3 TYR A 46 3.261 17.601 -12.921 1.00 30.51 H new ATOM 0 HD1 TYR A 46 3.638 17.028 -16.545 1.00 60.31 H new ATOM 0 HD2 TYR A 46 1.481 19.159 -13.549 1.00 14.01 H new ATOM 0 HE1 TYR A 46 1.939 17.643 -18.207 1.00 70.23 H new ATOM 0 HE2 TYR A 46 -0.221 19.771 -15.210 1.00 35.13 H new ATOM 0 HH TYR A 46 -0.890 19.629 -17.310 1.00 44.24 H new ATOM 727 N LYS A 47 5.531 18.641 -11.487 1.00 71.00 N ATOM 728 CA LYS A 47 6.358 18.315 -10.332 1.00 21.21 C ATOM 729 C LYS A 47 5.506 17.772 -9.189 1.00 72.41 C ATOM 730 O LYS A 47 4.654 18.476 -8.648 1.00 51.43 O ATOM 731 CB LYS A 47 7.129 19.552 -9.864 1.00 12.34 C ATOM 732 CG LYS A 47 7.844 19.358 -8.538 1.00 11.23 C ATOM 733 CD LYS A 47 9.150 20.132 -8.490 1.00 44.42 C ATOM 734 CE LYS A 47 8.998 21.434 -7.718 1.00 61.33 C ATOM 735 NZ LYS A 47 9.756 21.410 -6.436 1.00 12.44 N ATOM 0 H LYS A 47 4.700 19.192 -11.269 1.00 71.00 H new ATOM 0 HA LYS A 47 7.068 17.544 -10.631 1.00 21.21 H new ATOM 0 HB2 LYS A 47 7.860 19.823 -10.625 1.00 12.34 H new ATOM 0 HB3 LYS A 47 6.437 20.389 -9.775 1.00 12.34 H new ATOM 0 HG2 LYS A 47 7.197 19.684 -7.724 1.00 11.23 H new ATOM 0 HG3 LYS A 47 8.043 18.298 -8.383 1.00 11.23 H new ATOM 0 HD2 LYS A 47 9.921 19.519 -8.023 1.00 44.42 H new ATOM 0 HD3 LYS A 47 9.485 20.346 -9.505 1.00 44.42 H new ATOM 0 HE2 LYS A 47 9.349 22.263 -8.332 1.00 61.33 H new ATOM 0 HE3 LYS A 47 7.943 21.614 -7.513 1.00 61.33 H new ATOM 0 HZ1 LYS A 47 9.627 22.315 -5.940 1.00 12.44 H new ATOM 0 HZ2 LYS A 47 9.404 20.634 -5.839 1.00 12.44 H new ATOM 0 HZ3 LYS A 47 10.767 21.264 -6.633 1.00 12.44 H new ATOM 749 N ALA A 48 5.743 16.515 -8.825 1.00 62.11 N ATOM 750 CA ALA A 48 5.000 15.880 -7.744 1.00 73.53 C ATOM 751 C ALA A 48 5.180 16.639 -6.433 1.00 55.33 C ATOM 752 O ALA A 48 6.287 16.726 -5.901 1.00 15.44 O ATOM 753 CB ALA A 48 5.439 14.432 -7.582 1.00 3.51 C ATOM 0 H ALA A 48 6.444 15.917 -9.263 1.00 62.11 H new ATOM 0 HA ALA A 48 3.941 15.901 -8.003 1.00 73.53 H new ATOM 0 HB1 ALA A 48 4.876 13.970 -6.771 1.00 3.51 H new ATOM 0 HB2 ALA A 48 5.252 13.889 -8.509 1.00 3.51 H new ATOM 0 HB3 ALA A 48 6.503 14.398 -7.350 1.00 3.51 H new ATOM 759 N LYS A 49 4.085 17.189 -5.919 1.00 34.02 N ATOM 760 CA LYS A 49 4.121 17.941 -4.670 1.00 14.15 C ATOM 761 C LYS A 49 4.553 17.049 -3.511 1.00 10.01 C ATOM 762 O LYS A 49 5.444 17.405 -2.739 1.00 54.25 O ATOM 763 CB LYS A 49 2.747 18.548 -4.377 1.00 15.31 C ATOM 764 CG LYS A 49 2.110 19.222 -5.580 1.00 51.14 C ATOM 765 CD LYS A 49 0.983 20.152 -5.166 1.00 65.55 C ATOM 766 CE LYS A 49 1.037 21.467 -5.928 1.00 41.21 C ATOM 767 NZ LYS A 49 0.209 22.520 -5.277 1.00 71.31 N ATOM 0 H LYS A 49 3.162 17.128 -6.348 1.00 34.02 H new ATOM 0 HA LYS A 49 4.850 18.744 -4.778 1.00 14.15 H new ATOM 0 HB2 LYS A 49 2.082 17.763 -4.017 1.00 15.31 H new ATOM 0 HB3 LYS A 49 2.845 19.277 -3.573 1.00 15.31 H new ATOM 0 HG2 LYS A 49 2.867 19.786 -6.125 1.00 51.14 H new ATOM 0 HG3 LYS A 49 1.725 18.464 -6.262 1.00 51.14 H new ATOM 0 HD2 LYS A 49 0.024 19.666 -5.345 1.00 65.55 H new ATOM 0 HD3 LYS A 49 1.046 20.348 -4.096 1.00 65.55 H new ATOM 0 HE2 LYS A 49 2.071 21.807 -5.993 1.00 41.21 H new ATOM 0 HE3 LYS A 49 0.688 21.310 -6.949 1.00 41.21 H new ATOM 0 HZ1 LYS A 49 0.272 23.401 -5.827 1.00 71.31 H new ATOM 0 HZ2 LYS A 49 -0.782 22.207 -5.237 1.00 71.31 H new ATOM 0 HZ3 LYS A 49 0.558 22.689 -4.312 1.00 71.31 H new ATOM 781 N TYR A 50 3.916 15.889 -3.394 1.00 30.30 N ATOM 782 CA TYR A 50 4.234 14.947 -2.327 1.00 32.23 C ATOM 783 C TYR A 50 4.192 13.510 -2.839 1.00 42.03 C ATOM 784 O TYR A 50 3.796 13.256 -3.976 1.00 43.54 O ATOM 785 CB TYR A 50 3.257 15.114 -1.162 1.00 74.50 C ATOM 786 CG TYR A 50 1.887 14.534 -1.433 1.00 70.10 C ATOM 787 CD1 TYR A 50 1.088 15.036 -2.453 1.00 24.52 C ATOM 788 CD2 TYR A 50 1.392 13.485 -0.669 1.00 75.23 C ATOM 789 CE1 TYR A 50 -0.164 14.510 -2.703 1.00 42.54 C ATOM 790 CE2 TYR A 50 0.142 12.951 -0.913 1.00 42.14 C ATOM 791 CZ TYR A 50 -0.634 13.468 -1.931 1.00 75.41 C ATOM 792 OH TYR A 50 -1.880 12.940 -2.177 1.00 11.31 O ATOM 0 H TYR A 50 3.177 15.579 -4.025 1.00 30.30 H new ATOM 0 HA TYR A 50 5.244 15.160 -1.978 1.00 32.23 H new ATOM 0 HB2 TYR A 50 3.676 14.636 -0.276 1.00 74.50 H new ATOM 0 HB3 TYR A 50 3.155 16.175 -0.934 1.00 74.50 H new ATOM 0 HD1 TYR A 50 1.452 15.851 -3.060 1.00 24.52 H new ATOM 0 HD2 TYR A 50 1.995 13.080 0.130 1.00 75.23 H new ATOM 0 HE1 TYR A 50 -0.772 14.913 -3.499 1.00 42.54 H new ATOM 0 HE2 TYR A 50 -0.226 12.134 -0.311 1.00 42.14 H new ATOM 0 HH TYR A 50 -2.058 12.213 -1.545 1.00 11.31 H new ATOM 802 N TRP A 51 4.604 12.574 -1.990 1.00 44.50 N ATOM 803 CA TRP A 51 4.612 11.163 -2.355 1.00 32.21 C ATOM 804 C TRP A 51 3.262 10.739 -2.924 1.00 72.54 C ATOM 805 O TRP A 51 2.252 10.743 -2.222 1.00 25.44 O ATOM 806 CB TRP A 51 4.960 10.303 -1.139 1.00 12.50 C ATOM 807 CG TRP A 51 5.808 9.114 -1.475 1.00 73.10 C ATOM 808 CD1 TRP A 51 7.134 9.119 -1.803 1.00 23.31 C ATOM 809 CD2 TRP A 51 5.388 7.745 -1.518 1.00 44.00 C ATOM 810 NE1 TRP A 51 7.563 7.837 -2.047 1.00 31.00 N ATOM 811 CE2 TRP A 51 6.511 6.976 -1.878 1.00 32.41 C ATOM 812 CE3 TRP A 51 4.173 7.096 -1.284 1.00 70.04 C ATOM 813 CZ2 TRP A 51 6.453 5.591 -2.011 1.00 43.00 C ATOM 814 CZ3 TRP A 51 4.117 5.721 -1.418 1.00 63.42 C ATOM 815 CH2 TRP A 51 5.250 4.981 -1.777 1.00 75.42 C ATOM 0 H TRP A 51 4.936 12.768 -1.045 1.00 44.50 H new ATOM 0 HA TRP A 51 5.370 11.017 -3.124 1.00 32.21 H new ATOM 0 HB2 TRP A 51 5.483 10.918 -0.406 1.00 12.50 H new ATOM 0 HB3 TRP A 51 4.038 9.961 -0.669 1.00 12.50 H new ATOM 0 HD1 TRP A 51 7.754 10.001 -1.862 1.00 23.31 H new ATOM 0 HE1 TRP A 51 8.511 7.570 -2.311 1.00 31.00 H new ATOM 0 HE3 TRP A 51 3.294 7.658 -1.004 1.00 70.04 H new ATOM 0 HZ2 TRP A 51 7.326 5.019 -2.289 1.00 43.00 H new ATOM 0 HZ3 TRP A 51 3.183 5.209 -1.243 1.00 63.42 H new ATOM 0 HH2 TRP A 51 5.173 3.908 -1.871 1.00 75.42 H new ATOM 826 N THR A 52 3.253 10.372 -4.202 1.00 15.31 N ATOM 827 CA THR A 52 2.028 9.945 -4.866 1.00 65.23 C ATOM 828 C THR A 52 2.334 9.156 -6.133 1.00 30.43 C ATOM 829 O THR A 52 3.391 9.325 -6.743 1.00 24.11 O ATOM 830 CB THR A 52 1.137 11.150 -5.227 1.00 31.14 C ATOM 831 OG1 THR A 52 1.042 12.042 -4.111 1.00 71.52 O ATOM 832 CG2 THR A 52 -0.255 10.689 -5.634 1.00 65.15 C ATOM 0 H THR A 52 4.081 10.362 -4.798 1.00 15.31 H new ATOM 0 HA THR A 52 1.495 9.304 -4.164 1.00 65.23 H new ATOM 0 HB THR A 52 1.592 11.671 -6.069 1.00 31.14 H new ATOM 0 HG1 THR A 52 1.111 11.531 -3.277 1.00 71.52 H new ATOM 0 HG21 THR A 52 -0.867 11.556 -5.884 1.00 65.15 H new ATOM 0 HG22 THR A 52 -0.182 10.033 -6.502 1.00 65.15 H new ATOM 0 HG23 THR A 52 -0.715 10.147 -4.808 1.00 65.15 H new ATOM 840 N THR A 53 1.404 8.291 -6.527 1.00 65.41 N ATOM 841 CA THR A 53 1.575 7.475 -7.722 1.00 22.31 C ATOM 842 C THR A 53 0.362 7.582 -8.639 1.00 63.43 C ATOM 843 O THR A 53 -0.704 7.047 -8.338 1.00 44.41 O ATOM 844 CB THR A 53 1.804 5.995 -7.363 1.00 24.52 C ATOM 845 OG1 THR A 53 0.610 5.437 -6.803 1.00 33.35 O ATOM 846 CG2 THR A 53 2.951 5.849 -6.374 1.00 1.25 C ATOM 0 H THR A 53 0.524 8.138 -6.035 1.00 65.41 H new ATOM 0 HA THR A 53 2.454 7.856 -8.242 1.00 22.31 H new ATOM 0 HB THR A 53 2.062 5.458 -8.276 1.00 24.52 H new ATOM 0 HG1 THR A 53 -0.170 5.922 -7.145 1.00 33.35 H new ATOM 0 HG21 THR A 53 3.094 4.795 -6.135 1.00 1.25 H new ATOM 0 HG22 THR A 53 3.864 6.248 -6.815 1.00 1.25 H new ATOM 0 HG23 THR A 53 2.718 6.399 -5.462 1.00 1.25 H new ATOM 854 N SER A 54 0.534 8.276 -9.759 1.00 43.31 N ATOM 855 CA SER A 54 -0.549 8.457 -10.720 1.00 15.31 C ATOM 856 C SER A 54 -0.117 9.374 -11.859 1.00 3.53 C ATOM 857 O SER A 54 0.720 10.262 -11.692 1.00 51.11 O ATOM 858 CB SER A 54 -1.785 9.032 -10.025 1.00 53.14 C ATOM 859 OG SER A 54 -2.543 9.832 -10.916 1.00 42.43 O ATOM 0 H SER A 54 1.412 8.722 -10.024 1.00 43.31 H new ATOM 0 HA SER A 54 -0.798 7.482 -11.138 1.00 15.31 H new ATOM 0 HB2 SER A 54 -2.404 8.219 -9.644 1.00 53.14 H new ATOM 0 HB3 SER A 54 -1.479 9.629 -9.166 1.00 53.14 H new ATOM 0 HG SER A 54 -3.328 10.187 -10.449 1.00 42.43 H new ATOM 865 N PRO A 55 -0.702 9.157 -13.046 1.00 53.23 N ATOM 866 CA PRO A 55 -0.394 9.955 -14.239 1.00 30.43 C ATOM 867 C PRO A 55 -0.918 11.383 -14.131 1.00 14.32 C ATOM 868 O PRO A 55 -1.861 11.669 -13.393 1.00 70.53 O ATOM 869 CB PRO A 55 -1.112 9.204 -15.362 1.00 60.02 C ATOM 870 CG PRO A 55 -2.222 8.478 -14.684 1.00 71.21 C ATOM 871 CD PRO A 55 -1.708 8.116 -13.318 1.00 41.23 C ATOM 0 HA PRO A 55 0.680 10.058 -14.396 1.00 30.43 H new ATOM 0 HB2 PRO A 55 -1.492 9.891 -16.118 1.00 60.02 H new ATOM 0 HB3 PRO A 55 -0.439 8.513 -15.869 1.00 60.02 H new ATOM 0 HG2 PRO A 55 -3.111 9.104 -14.613 1.00 71.21 H new ATOM 0 HG3 PRO A 55 -2.504 7.586 -15.244 1.00 71.21 H new ATOM 0 HD2 PRO A 55 -2.505 8.123 -12.574 1.00 41.23 H new ATOM 0 HD3 PRO A 55 -1.268 7.119 -13.305 1.00 41.23 H new ATOM 879 N PRO A 56 -0.296 12.300 -14.886 1.00 64.33 N ATOM 880 CA PRO A 56 -0.684 13.713 -14.894 1.00 24.22 C ATOM 881 C PRO A 56 -2.037 13.940 -15.561 1.00 73.33 C ATOM 882 O PRO A 56 -2.310 13.395 -16.630 1.00 73.13 O ATOM 883 CB PRO A 56 0.430 14.383 -15.702 1.00 14.12 C ATOM 884 CG PRO A 56 0.964 13.303 -16.578 1.00 55.00 C ATOM 885 CD PRO A 56 0.835 12.029 -15.789 1.00 52.43 C ATOM 0 HA PRO A 56 -0.795 14.110 -13.885 1.00 24.22 H new ATOM 0 HB2 PRO A 56 0.046 15.216 -16.290 1.00 14.12 H new ATOM 0 HB3 PRO A 56 1.206 14.784 -15.050 1.00 14.12 H new ATOM 0 HG2 PRO A 56 0.403 13.243 -17.510 1.00 55.00 H new ATOM 0 HG3 PRO A 56 2.004 13.494 -16.844 1.00 55.00 H new ATOM 0 HD2 PRO A 56 0.637 11.174 -16.436 1.00 52.43 H new ATOM 0 HD3 PRO A 56 1.747 11.805 -15.235 1.00 52.43 H new ATOM 893 N SER A 57 -2.879 14.746 -14.923 1.00 62.23 N ATOM 894 CA SER A 57 -4.205 15.042 -15.454 1.00 32.55 C ATOM 895 C SER A 57 -4.972 15.966 -14.514 1.00 13.35 C ATOM 896 O SER A 57 -5.185 17.140 -14.818 1.00 74.02 O ATOM 897 CB SER A 57 -4.990 13.746 -15.669 1.00 45.53 C ATOM 898 OG SER A 57 -4.713 12.805 -14.647 1.00 31.11 O ATOM 0 H SER A 57 -2.667 15.206 -14.038 1.00 62.23 H new ATOM 0 HA SER A 57 -4.083 15.548 -16.412 1.00 32.55 H new ATOM 0 HB2 SER A 57 -6.058 13.963 -15.688 1.00 45.53 H new ATOM 0 HB3 SER A 57 -4.735 13.319 -16.639 1.00 45.53 H new ATOM 0 HG SER A 57 -5.228 11.987 -14.807 1.00 31.11 H new ATOM 904 N ASP A 58 -5.386 15.428 -13.373 1.00 72.30 N ATOM 905 CA ASP A 58 -6.130 16.204 -12.387 1.00 32.54 C ATOM 906 C ASP A 58 -5.681 15.856 -10.971 1.00 74.24 C ATOM 907 O ASP A 58 -5.823 14.717 -10.525 1.00 43.33 O ATOM 908 CB ASP A 58 -7.631 15.951 -12.535 1.00 21.12 C ATOM 909 CG ASP A 58 -8.466 17.073 -11.952 1.00 4.34 C ATOM 910 OD1 ASP A 58 -8.659 17.090 -10.719 1.00 65.23 O ATOM 911 OD2 ASP A 58 -8.929 17.935 -12.730 1.00 4.55 O ATOM 0 H ASP A 58 -5.219 14.457 -13.107 1.00 72.30 H new ATOM 0 HA ASP A 58 -5.928 17.260 -12.564 1.00 32.54 H new ATOM 0 HB2 ASP A 58 -7.874 15.832 -13.591 1.00 21.12 H new ATOM 0 HB3 ASP A 58 -7.889 15.015 -12.040 1.00 21.12 H new ATOM 916 N ASP A 59 -5.136 16.845 -10.269 1.00 53.01 N ATOM 917 CA ASP A 59 -4.665 16.644 -8.904 1.00 23.41 C ATOM 918 C ASP A 59 -5.559 17.376 -7.908 1.00 51.41 C ATOM 919 O ASP A 59 -5.256 18.480 -7.459 1.00 63.35 O ATOM 920 CB ASP A 59 -3.222 17.128 -8.763 1.00 72.33 C ATOM 921 CG ASP A 59 -2.907 18.288 -9.687 1.00 42.13 C ATOM 922 OD1 ASP A 59 -3.138 19.447 -9.282 1.00 73.12 O ATOM 923 OD2 ASP A 59 -2.432 18.038 -10.814 1.00 70.23 O ATOM 0 H ASP A 59 -5.010 17.793 -10.623 1.00 53.01 H new ATOM 0 HA ASP A 59 -4.705 15.577 -8.686 1.00 23.41 H new ATOM 0 HB2 ASP A 59 -3.042 17.430 -7.731 1.00 72.33 H new ATOM 0 HB3 ASP A 59 -2.543 16.303 -8.976 1.00 72.33 H new ATOM 928 N PRO A 60 -6.690 16.747 -7.554 1.00 54.33 N ATOM 929 CA PRO A 60 -7.652 17.321 -6.609 1.00 30.22 C ATOM 930 C PRO A 60 -7.112 17.358 -5.183 1.00 72.24 C ATOM 931 O PRO A 60 -7.689 18.001 -4.307 1.00 11.22 O ATOM 932 CB PRO A 60 -8.850 16.372 -6.701 1.00 53.21 C ATOM 933 CG PRO A 60 -8.272 15.075 -7.154 1.00 73.12 C ATOM 934 CD PRO A 60 -7.116 15.428 -8.050 1.00 1.23 C ATOM 0 HA PRO A 60 -7.891 18.357 -6.850 1.00 30.22 H new ATOM 0 HB2 PRO A 60 -9.348 16.268 -5.737 1.00 53.21 H new ATOM 0 HB3 PRO A 60 -9.595 16.741 -7.406 1.00 53.21 H new ATOM 0 HG2 PRO A 60 -7.940 14.478 -6.305 1.00 73.12 H new ATOM 0 HG3 PRO A 60 -9.014 14.483 -7.689 1.00 73.12 H new ATOM 0 HD2 PRO A 60 -6.314 14.694 -7.979 1.00 1.23 H new ATOM 0 HD3 PRO A 60 -7.417 15.470 -9.097 1.00 1.23 H new ATOM 942 N TYR A 61 -6.000 16.666 -4.959 1.00 62.21 N ATOM 943 CA TYR A 61 -5.382 16.619 -3.639 1.00 1.33 C ATOM 944 C TYR A 61 -4.033 17.329 -3.644 1.00 30.55 C ATOM 945 O TYR A 61 -3.387 17.467 -2.605 1.00 65.23 O ATOM 946 CB TYR A 61 -5.208 15.168 -3.186 1.00 63.04 C ATOM 947 CG TYR A 61 -5.167 14.179 -4.328 1.00 33.31 C ATOM 948 CD1 TYR A 61 -4.035 14.051 -5.123 1.00 62.24 C ATOM 949 CD2 TYR A 61 -6.261 13.371 -4.612 1.00 34.31 C ATOM 950 CE1 TYR A 61 -3.993 13.149 -6.168 1.00 33.42 C ATOM 951 CE2 TYR A 61 -6.228 12.464 -5.654 1.00 73.34 C ATOM 952 CZ TYR A 61 -5.091 12.357 -6.429 1.00 2.01 C ATOM 953 OH TYR A 61 -5.055 11.457 -7.469 1.00 34.44 O ATOM 0 H TYR A 61 -5.508 16.130 -5.674 1.00 62.21 H new ATOM 0 HA TYR A 61 -6.039 17.134 -2.939 1.00 1.33 H new ATOM 0 HB2 TYR A 61 -4.286 15.084 -2.610 1.00 63.04 H new ATOM 0 HB3 TYR A 61 -6.027 14.904 -2.517 1.00 63.04 H new ATOM 0 HD1 TYR A 61 -3.172 14.668 -4.920 1.00 62.24 H new ATOM 0 HD2 TYR A 61 -7.153 13.453 -4.008 1.00 34.31 H new ATOM 0 HE1 TYR A 61 -3.105 13.065 -6.777 1.00 33.42 H new ATOM 0 HE2 TYR A 61 -7.087 11.843 -5.861 1.00 73.34 H new ATOM 0 HH TYR A 61 -5.908 10.977 -7.516 1.00 34.44 H new ATOM 963 N GLY A 62 -3.611 17.778 -4.822 1.00 0.25 N ATOM 964 CA GLY A 62 -2.340 18.469 -4.941 1.00 2.44 C ATOM 965 C GLY A 62 -1.165 17.514 -5.002 1.00 51.12 C ATOM 966 O GLY A 62 -0.187 17.675 -4.272 1.00 11.02 O ATOM 0 H GLY A 62 -4.126 17.676 -5.696 1.00 0.25 H new ATOM 0 HA2 GLY A 62 -2.349 19.087 -5.839 1.00 2.44 H new ATOM 0 HA3 GLY A 62 -2.214 19.141 -4.092 1.00 2.44 H new ATOM 970 N SER A 63 -1.260 16.516 -5.874 1.00 72.23 N ATOM 971 CA SER A 63 -0.198 15.528 -6.024 1.00 11.21 C ATOM 972 C SER A 63 0.801 15.961 -7.093 1.00 22.04 C ATOM 973 O SER A 63 1.885 15.390 -7.212 1.00 24.32 O ATOM 974 CB SER A 63 -0.789 14.164 -6.386 1.00 73.31 C ATOM 975 OG SER A 63 0.201 13.306 -6.926 1.00 71.33 O ATOM 0 H SER A 63 -2.062 16.370 -6.488 1.00 72.23 H new ATOM 0 HA SER A 63 0.327 15.448 -5.072 1.00 11.21 H new ATOM 0 HB2 SER A 63 -1.226 13.707 -5.498 1.00 73.31 H new ATOM 0 HB3 SER A 63 -1.595 14.294 -7.108 1.00 73.31 H new ATOM 0 HG SER A 63 1.078 13.739 -6.865 1.00 71.33 H new ATOM 981 N TRP A 64 0.428 16.974 -7.866 1.00 30.34 N ATOM 982 CA TRP A 64 1.291 17.484 -8.925 1.00 45.45 C ATOM 983 C TRP A 64 1.263 19.009 -8.961 1.00 52.12 C ATOM 984 O TRP A 64 0.323 19.633 -8.470 1.00 54.11 O ATOM 985 CB TRP A 64 0.858 16.923 -10.280 1.00 23.25 C ATOM 986 CG TRP A 64 1.332 15.522 -10.521 1.00 0.14 C ATOM 987 CD1 TRP A 64 0.587 14.380 -10.445 1.00 13.34 C ATOM 988 CD2 TRP A 64 2.659 15.115 -10.874 1.00 63.01 C ATOM 989 NE1 TRP A 64 1.371 13.287 -10.730 1.00 71.04 N ATOM 990 CE2 TRP A 64 2.646 13.711 -10.997 1.00 44.32 C ATOM 991 CE3 TRP A 64 3.856 15.800 -11.100 1.00 40.21 C ATOM 992 CZ2 TRP A 64 3.783 12.984 -11.336 1.00 62.44 C ATOM 993 CZ3 TRP A 64 4.984 15.075 -11.436 1.00 61.24 C ATOM 994 CH2 TRP A 64 4.941 13.680 -11.551 1.00 43.34 C ATOM 0 H TRP A 64 -0.466 17.458 -7.780 1.00 30.34 H new ATOM 0 HA TRP A 64 2.311 17.161 -8.716 1.00 45.45 H new ATOM 0 HB2 TRP A 64 -0.230 16.947 -10.344 1.00 23.25 H new ATOM 0 HB3 TRP A 64 1.239 17.569 -11.071 1.00 23.25 H new ATOM 0 HD1 TRP A 64 -0.464 14.341 -10.197 1.00 13.34 H new ATOM 0 HE1 TRP A 64 1.055 12.317 -10.741 1.00 71.04 H new ATOM 0 HE3 TRP A 64 3.899 16.876 -11.014 1.00 40.21 H new ATOM 0 HZ2 TRP A 64 3.752 11.908 -11.426 1.00 62.44 H new ATOM 0 HZ3 TRP A 64 5.915 15.593 -11.613 1.00 61.24 H new ATOM 0 HH2 TRP A 64 5.840 13.143 -11.815 1.00 43.34 H new ATOM 1005 N GLU A 65 2.300 19.601 -9.545 1.00 50.14 N ATOM 1006 CA GLU A 65 2.394 21.054 -9.644 1.00 33.25 C ATOM 1007 C GLU A 65 2.982 21.471 -10.989 1.00 32.20 C ATOM 1008 O GLU A 65 4.179 21.316 -11.230 1.00 32.13 O ATOM 1009 CB GLU A 65 3.251 21.610 -8.505 1.00 42.11 C ATOM 1010 CG GLU A 65 3.074 23.103 -8.284 1.00 20.40 C ATOM 1011 CD GLU A 65 4.008 23.650 -7.222 1.00 11.53 C ATOM 1012 OE1 GLU A 65 5.227 23.716 -7.483 1.00 31.44 O ATOM 1013 OE2 GLU A 65 3.519 24.011 -6.131 1.00 24.32 O ATOM 0 H GLU A 65 3.086 19.098 -9.956 1.00 50.14 H new ATOM 0 HA GLU A 65 1.387 21.464 -9.565 1.00 33.25 H new ATOM 0 HB2 GLU A 65 3.003 21.083 -7.584 1.00 42.11 H new ATOM 0 HB3 GLU A 65 4.300 21.404 -8.717 1.00 42.11 H new ATOM 0 HG2 GLU A 65 3.249 23.629 -9.223 1.00 20.40 H new ATOM 0 HG3 GLU A 65 2.043 23.304 -7.994 1.00 20.40 H new ATOM 1020 N TYR A 66 2.131 22.000 -11.861 1.00 61.31 N ATOM 1021 CA TYR A 66 2.565 22.437 -13.183 1.00 14.20 C ATOM 1022 C TYR A 66 3.546 23.600 -13.077 1.00 60.13 C ATOM 1023 O TYR A 66 3.176 24.705 -12.676 1.00 73.33 O ATOM 1024 CB TYR A 66 1.359 22.847 -14.029 1.00 13.22 C ATOM 1025 CG TYR A 66 1.725 23.646 -15.259 1.00 63.34 C ATOM 1026 CD1 TYR A 66 1.812 25.031 -15.211 1.00 63.54 C ATOM 1027 CD2 TYR A 66 1.985 23.014 -16.469 1.00 44.34 C ATOM 1028 CE1 TYR A 66 2.147 25.766 -16.333 1.00 1.54 C ATOM 1029 CE2 TYR A 66 2.320 23.741 -17.596 1.00 52.11 C ATOM 1030 CZ TYR A 66 2.400 25.116 -17.523 1.00 21.32 C ATOM 1031 OH TYR A 66 2.735 25.843 -18.642 1.00 5.52 O ATOM 0 H TYR A 66 1.137 22.137 -11.677 1.00 61.31 H new ATOM 0 HA TYR A 66 3.071 21.601 -13.666 1.00 14.20 H new ATOM 0 HB2 TYR A 66 0.820 21.951 -14.336 1.00 13.22 H new ATOM 0 HB3 TYR A 66 0.677 23.435 -13.414 1.00 13.22 H new ATOM 0 HD1 TYR A 66 1.615 25.543 -14.281 1.00 63.54 H new ATOM 0 HD2 TYR A 66 1.924 21.937 -16.530 1.00 44.34 H new ATOM 0 HE1 TYR A 66 2.210 26.843 -16.278 1.00 1.54 H new ATOM 0 HE2 TYR A 66 2.518 23.235 -18.529 1.00 52.11 H new ATOM 0 HH TYR A 66 2.710 25.261 -19.430 1.00 5.52 H new ATOM 1041 N LEU A 67 4.798 23.345 -13.441 1.00 25.11 N ATOM 1042 CA LEU A 67 5.834 24.371 -13.388 1.00 53.12 C ATOM 1043 C LEU A 67 5.969 25.077 -14.733 1.00 75.24 C ATOM 1044 O LEU A 67 6.347 26.246 -14.797 1.00 10.50 O ATOM 1045 CB LEU A 67 7.174 23.750 -12.987 1.00 13.51 C ATOM 1046 CG LEU A 67 7.183 22.963 -11.677 1.00 2.02 C ATOM 1047 CD1 LEU A 67 8.466 22.156 -11.548 1.00 64.35 C ATOM 1048 CD2 LEU A 67 7.019 23.900 -10.490 1.00 44.23 C ATOM 0 H LEU A 67 5.120 22.437 -13.776 1.00 25.11 H new ATOM 0 HA LEU A 67 5.544 25.108 -12.639 1.00 53.12 H new ATOM 0 HB2 LEU A 67 7.499 23.086 -13.789 1.00 13.51 H new ATOM 0 HB3 LEU A 67 7.914 24.547 -12.914 1.00 13.51 H new ATOM 0 HG LEU A 67 6.341 22.270 -11.686 1.00 2.02 H new ATOM 0 HD11 LEU A 67 8.455 21.602 -10.609 1.00 64.35 H new ATOM 0 HD12 LEU A 67 8.541 21.457 -12.381 1.00 64.35 H new ATOM 0 HD13 LEU A 67 9.323 22.830 -11.561 1.00 64.35 H new ATOM 0 HD21 LEU A 67 7.028 23.322 -9.566 1.00 44.23 H new ATOM 0 HD22 LEU A 67 7.839 24.618 -10.477 1.00 44.23 H new ATOM 0 HD23 LEU A 67 6.072 24.433 -10.575 1.00 44.23 H new ATOM 1060 N GLY A 68 5.658 24.358 -15.807 1.00 51.43 N ATOM 1061 CA GLY A 68 5.750 24.932 -17.138 1.00 22.03 C ATOM 1062 C GLY A 68 5.702 23.881 -18.228 1.00 50.40 C ATOM 1063 O GLY A 68 5.216 22.772 -18.008 1.00 70.41 O ATOM 0 H GLY A 68 5.344 23.388 -15.780 1.00 51.43 H new ATOM 0 HA2 GLY A 68 4.933 25.638 -17.283 1.00 22.03 H new ATOM 0 HA3 GLY A 68 6.678 25.497 -17.223 1.00 22.03 H new ATOM 1067 N GLU A 69 6.205 24.230 -19.408 1.00 61.45 N ATOM 1068 CA GLU A 69 6.215 23.308 -20.537 1.00 54.22 C ATOM 1069 C GLU A 69 7.623 22.780 -20.796 1.00 14.13 C ATOM 1070 O GLU A 69 8.612 23.412 -20.428 1.00 61.10 O ATOM 1071 CB GLU A 69 5.679 23.999 -21.793 1.00 42.10 C ATOM 1072 CG GLU A 69 4.524 23.261 -22.448 1.00 34.41 C ATOM 1073 CD GLU A 69 3.216 24.021 -22.351 1.00 4.43 C ATOM 1074 OE1 GLU A 69 2.733 24.230 -21.218 1.00 50.02 O ATOM 1075 OE2 GLU A 69 2.676 24.407 -23.409 1.00 3.34 O ATOM 0 H GLU A 69 6.611 25.144 -19.607 1.00 61.45 H new ATOM 0 HA GLU A 69 5.569 22.465 -20.290 1.00 54.22 H new ATOM 0 HB2 GLU A 69 5.354 25.006 -21.533 1.00 42.10 H new ATOM 0 HB3 GLU A 69 6.489 24.102 -22.515 1.00 42.10 H new ATOM 0 HG2 GLU A 69 4.760 23.083 -23.497 1.00 34.41 H new ATOM 0 HG3 GLU A 69 4.408 22.285 -21.978 1.00 34.41 H new ATOM 1082 N ALA A 70 7.704 21.614 -21.431 1.00 62.40 N ATOM 1083 CA ALA A 70 8.989 21.001 -21.740 1.00 13.31 C ATOM 1084 C ALA A 70 9.911 21.986 -22.450 1.00 63.44 C ATOM 1085 O ALA A 70 11.124 21.978 -22.238 1.00 12.02 O ATOM 1086 CB ALA A 70 8.788 19.756 -22.592 1.00 13.00 C ATOM 0 H ALA A 70 6.895 21.076 -21.741 1.00 62.40 H new ATOM 0 HA ALA A 70 9.462 20.714 -20.801 1.00 13.31 H new ATOM 0 HB1 ALA A 70 9.756 19.308 -22.816 1.00 13.00 H new ATOM 0 HB2 ALA A 70 8.173 19.039 -22.049 1.00 13.00 H new ATOM 0 HB3 ALA A 70 8.291 20.029 -23.523 1.00 13.00 H new