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= -0.728 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 160:sc= 1.32 USER MOD Single : A 34 ASN : amide:sc= -3.87 K(o=-3.9,f=-4.8!) USER MOD Single : A 35 GLN : amide:sc=-0.00161 X(o=-0.0016,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.278 K(o=-0.28,f=-0.87) 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 10:sc= 0.0218 USER MOD Single : A 52 THR OG1 : rot 180:sc=-0.00137 USER MOD Single : A 53 THR OG1 : rot 39:sc= 0.818 USER MOD Single : A 54 SER OG : rot 180:sc= -0.515 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 -107:sc= 0.556 USER MOD Single : A 66 TYR OH : rot 180:sc= -0.355 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 5.911 11.309 -18.910 1.00 31.42 N ATOM 409 CA TYR A 27 5.534 10.610 -17.687 1.00 25.21 C ATOM 410 C TYR A 27 5.511 9.101 -17.906 1.00 11.31 C ATOM 411 O TYR A 27 4.933 8.613 -18.878 1.00 32.34 O ATOM 412 CB TYR A 27 4.163 11.087 -17.205 1.00 23.24 C ATOM 413 CG TYR A 27 3.111 10.001 -17.199 1.00 11.31 C ATOM 414 CD1 TYR A 27 2.982 9.136 -16.119 1.00 45.50 C ATOM 415 CD2 TYR A 27 2.245 9.840 -18.275 1.00 31.32 C ATOM 416 CE1 TYR A 27 2.022 8.143 -16.110 1.00 74.54 C ATOM 417 CE2 TYR A 27 1.283 8.849 -18.274 1.00 44.40 C ATOM 418 CZ TYR A 27 1.176 8.003 -17.190 1.00 2.03 C ATOM 419 OH TYR A 27 0.218 7.014 -17.184 1.00 43.33 O ATOM 0 HA TYR A 27 6.280 10.837 -16.925 1.00 25.21 H new ATOM 0 HB2 TYR A 27 4.262 11.491 -16.197 1.00 23.24 H new ATOM 0 HB3 TYR A 27 3.827 11.903 -17.844 1.00 23.24 H new ATOM 0 HD1 TYR A 27 3.644 9.242 -15.272 1.00 45.50 H new ATOM 0 HD2 TYR A 27 2.326 10.501 -19.125 1.00 31.32 H new ATOM 0 HE1 TYR A 27 1.934 7.480 -15.262 1.00 74.54 H new ATOM 0 HE2 TYR A 27 0.618 8.737 -19.118 1.00 44.40 H new ATOM 0 HH TYR A 27 -0.296 7.051 -18.018 1.00 43.33 H new ATOM 429 N GLU A 28 6.144 8.366 -16.996 1.00 45.22 N ATOM 430 CA GLU A 28 6.197 6.912 -17.090 1.00 44.25 C ATOM 431 C GLU A 28 5.438 6.265 -15.936 1.00 71.21 C ATOM 432 O GLU A 28 5.896 6.245 -14.793 1.00 23.04 O ATOM 433 CB GLU A 28 7.649 6.432 -17.095 1.00 22.11 C ATOM 434 CG GLU A 28 8.168 6.076 -18.478 1.00 34.34 C ATOM 435 CD GLU A 28 9.080 4.864 -18.463 1.00 13.24 C ATOM 436 OE1 GLU A 28 10.055 4.864 -17.683 1.00 42.24 O ATOM 437 OE2 GLU A 28 8.819 3.915 -19.232 1.00 33.24 O ATOM 0 H GLU A 28 6.627 8.754 -16.186 1.00 45.22 H new ATOM 0 HA GLU A 28 5.722 6.616 -18.025 1.00 44.25 H new ATOM 0 HB2 GLU A 28 8.282 7.210 -16.668 1.00 22.11 H new ATOM 0 HB3 GLU A 28 7.737 5.559 -16.448 1.00 22.11 H new ATOM 0 HG2 GLU A 28 7.324 5.883 -19.140 1.00 34.34 H new ATOM 0 HG3 GLU A 28 8.709 6.928 -18.890 1.00 34.34 H new ATOM 444 N PRO A 29 4.250 5.722 -16.239 1.00 63.12 N ATOM 445 CA PRO A 29 3.402 5.063 -15.241 1.00 44.22 C ATOM 446 C PRO A 29 3.992 3.743 -14.760 1.00 50.02 C ATOM 447 O PRO A 29 4.429 2.918 -15.562 1.00 5.34 O ATOM 448 CB PRO A 29 2.092 4.821 -15.993 1.00 4.43 C ATOM 449 CG PRO A 29 2.484 4.763 -17.429 1.00 2.14 C ATOM 450 CD PRO A 29 3.642 5.709 -17.581 1.00 72.22 C ATOM 0 HA PRO A 29 3.287 5.667 -14.341 1.00 44.22 H new ATOM 0 HB2 PRO A 29 1.618 3.892 -15.674 1.00 4.43 H new ATOM 0 HB3 PRO A 29 1.377 5.623 -15.810 1.00 4.43 H new ATOM 0 HG2 PRO A 29 2.767 3.750 -17.715 1.00 2.14 H new ATOM 0 HG3 PRO A 29 1.654 5.056 -18.072 1.00 2.14 H new ATOM 0 HD2 PRO A 29 4.346 5.364 -18.338 1.00 72.22 H new ATOM 0 HD3 PRO A 29 3.312 6.703 -17.882 1.00 72.22 H new ATOM 458 N GLY A 30 4.002 3.548 -13.444 1.00 74.12 N ATOM 459 CA GLY A 30 4.542 2.324 -12.880 1.00 24.32 C ATOM 460 C GLY A 30 5.867 2.545 -12.177 1.00 70.10 C ATOM 461 O GLY A 30 6.653 1.613 -12.013 1.00 75.43 O ATOM 0 H GLY A 30 3.646 4.215 -12.759 1.00 74.12 H new ATOM 0 HA2 GLY A 30 3.825 1.906 -12.174 1.00 24.32 H new ATOM 0 HA3 GLY A 30 4.674 1.589 -13.674 1.00 24.32 H new ATOM 465 N LYS A 31 6.116 3.782 -11.762 1.00 40.03 N ATOM 466 CA LYS A 31 7.355 4.124 -11.074 1.00 65.31 C ATOM 467 C LYS A 31 7.107 5.176 -9.998 1.00 24.34 C ATOM 468 O LYS A 31 6.602 6.261 -10.283 1.00 63.14 O ATOM 469 CB LYS A 31 8.393 4.637 -12.074 1.00 73.12 C ATOM 470 CG LYS A 31 8.852 3.585 -13.068 1.00 74.42 C ATOM 471 CD LYS A 31 8.176 3.759 -14.417 1.00 3.13 C ATOM 472 CE LYS A 31 7.524 2.467 -14.884 1.00 12.52 C ATOM 473 NZ LYS A 31 7.625 2.296 -16.360 1.00 15.14 N ATOM 0 H LYS A 31 5.475 4.565 -11.890 1.00 40.03 H new ATOM 0 HA LYS A 31 7.736 3.222 -10.595 1.00 65.31 H new ATOM 0 HB2 LYS A 31 7.973 5.482 -12.620 1.00 73.12 H new ATOM 0 HB3 LYS A 31 9.259 5.010 -11.527 1.00 73.12 H new ATOM 0 HG2 LYS A 31 9.933 3.647 -13.191 1.00 74.42 H new ATOM 0 HG3 LYS A 31 8.632 2.592 -12.676 1.00 74.42 H new ATOM 0 HD2 LYS A 31 7.423 4.544 -14.349 1.00 3.13 H new ATOM 0 HD3 LYS A 31 8.910 4.084 -15.154 1.00 3.13 H new ATOM 0 HE2 LYS A 31 7.998 1.621 -14.387 1.00 12.52 H new ATOM 0 HE3 LYS A 31 6.475 2.463 -14.589 1.00 12.52 H new ATOM 0 HZ1 LYS A 31 7.169 1.404 -16.638 1.00 15.14 H new ATOM 0 HZ2 LYS A 31 7.150 3.090 -16.835 1.00 15.14 H new ATOM 0 HZ3 LYS A 31 8.627 2.274 -16.639 1.00 15.14 H new ATOM 487 N GLU A 32 7.466 4.847 -8.761 1.00 21.44 N ATOM 488 CA GLU A 32 7.283 5.765 -7.642 1.00 41.05 C ATOM 489 C GLU A 32 7.866 7.139 -7.966 1.00 3.35 C ATOM 490 O GLU A 32 8.963 7.247 -8.513 1.00 10.12 O ATOM 491 CB GLU A 32 7.940 5.205 -6.380 1.00 12.05 C ATOM 492 CG GLU A 32 6.946 4.670 -5.362 1.00 74.34 C ATOM 493 CD GLU A 32 7.098 3.181 -5.125 1.00 31.12 C ATOM 494 OE1 GLU A 32 8.184 2.758 -4.678 1.00 61.45 O ATOM 495 OE2 GLU A 32 6.130 2.437 -5.386 1.00 10.35 O ATOM 0 H GLU A 32 7.885 3.952 -8.508 1.00 21.44 H new ATOM 0 HA GLU A 32 6.213 5.875 -7.466 1.00 41.05 H new ATOM 0 HB2 GLU A 32 8.625 4.405 -6.662 1.00 12.05 H new ATOM 0 HB3 GLU A 32 8.538 5.988 -5.914 1.00 12.05 H new ATOM 0 HG2 GLU A 32 7.078 5.200 -4.418 1.00 74.34 H new ATOM 0 HG3 GLU A 32 5.933 4.878 -5.705 1.00 74.34 H new ATOM 502 N TYR A 33 7.122 8.185 -7.622 1.00 2.50 N ATOM 503 CA TYR A 33 7.561 9.551 -7.878 1.00 74.45 C ATOM 504 C TYR A 33 7.626 10.354 -6.582 1.00 33.22 C ATOM 505 O TYR A 33 6.598 10.718 -6.012 1.00 10.01 O ATOM 506 CB TYR A 33 6.619 10.236 -8.868 1.00 11.40 C ATOM 507 CG TYR A 33 6.820 9.795 -10.300 1.00 41.44 C ATOM 508 CD1 TYR A 33 7.930 10.210 -11.027 1.00 43.01 C ATOM 509 CD2 TYR A 33 5.902 8.962 -10.927 1.00 54.01 C ATOM 510 CE1 TYR A 33 8.117 9.811 -12.335 1.00 71.22 C ATOM 511 CE2 TYR A 33 6.083 8.555 -12.236 1.00 24.21 C ATOM 512 CZ TYR A 33 7.191 8.982 -12.935 1.00 63.14 C ATOM 513 OH TYR A 33 7.376 8.581 -14.238 1.00 2.30 O ATOM 0 H TYR A 33 6.213 8.112 -7.165 1.00 2.50 H new ATOM 0 HA TYR A 33 8.561 9.509 -8.309 1.00 74.45 H new ATOM 0 HB2 TYR A 33 5.589 10.033 -8.576 1.00 11.40 H new ATOM 0 HB3 TYR A 33 6.762 11.315 -8.806 1.00 11.40 H new ATOM 0 HD1 TYR A 33 8.659 10.856 -10.560 1.00 43.01 H new ATOM 0 HD2 TYR A 33 5.032 8.626 -10.383 1.00 54.01 H new ATOM 0 HE1 TYR A 33 8.983 10.146 -12.886 1.00 71.22 H new ATOM 0 HE2 TYR A 33 5.360 7.906 -12.708 1.00 24.21 H new ATOM 0 HH TYR A 33 6.842 7.778 -14.412 1.00 2.30 H new ATOM 523 N ASN A 34 8.843 10.627 -6.123 1.00 11.41 N ATOM 524 CA ASN A 34 9.044 11.387 -4.894 1.00 11.23 C ATOM 525 C ASN A 34 8.896 12.884 -5.150 1.00 53.20 C ATOM 526 O ASN A 34 8.743 13.315 -6.292 1.00 3.21 O ATOM 527 CB ASN A 34 10.425 11.091 -4.307 1.00 53.32 C ATOM 528 CG ASN A 34 10.510 9.705 -3.697 1.00 71.24 C ATOM 529 OD1 ASN A 34 10.790 9.555 -2.507 1.00 41.42 O ATOM 530 ND2 ASN A 34 10.269 8.685 -4.511 1.00 52.24 N ATOM 0 H ASN A 34 9.705 10.334 -6.583 1.00 11.41 H new ATOM 0 HA ASN A 34 8.280 11.082 -4.178 1.00 11.23 H new ATOM 0 HB2 ASN A 34 11.177 11.187 -5.090 1.00 53.32 H new ATOM 0 HB3 ASN A 34 10.660 11.835 -3.546 1.00 53.32 H new ATOM 0 HD21 ASN A 34 10.312 7.729 -4.157 1.00 52.24 H new ATOM 0 HD22 ASN A 34 10.041 8.857 -5.490 1.00 52.24 H new ATOM 537 N GLN A 35 8.946 13.669 -4.078 1.00 54.32 N ATOM 538 CA GLN A 35 8.818 15.117 -4.188 1.00 62.25 C ATOM 539 C GLN A 35 9.976 15.708 -4.985 1.00 74.42 C ATOM 540 O GLN A 35 11.132 15.338 -4.786 1.00 34.40 O ATOM 541 CB GLN A 35 8.765 15.752 -2.797 1.00 14.51 C ATOM 542 CG GLN A 35 10.121 15.836 -2.115 1.00 22.03 C ATOM 543 CD GLN A 35 10.046 16.480 -0.745 1.00 63.23 C ATOM 544 OE1 GLN A 35 10.687 17.501 -0.490 1.00 2.11 O ATOM 545 NE2 GLN A 35 9.261 15.887 0.147 1.00 73.20 N ATOM 0 H GLN A 35 9.074 13.327 -3.126 1.00 54.32 H new ATOM 0 HA GLN A 35 7.890 15.335 -4.716 1.00 62.25 H new ATOM 0 HB2 GLN A 35 8.347 16.755 -2.880 1.00 14.51 H new ATOM 0 HB3 GLN A 35 8.087 15.175 -2.169 1.00 14.51 H new ATOM 0 HG2 GLN A 35 10.538 14.833 -2.019 1.00 22.03 H new ATOM 0 HG3 GLN A 35 10.805 16.406 -2.744 1.00 22.03 H new ATOM 0 HE21 GLN A 35 8.748 15.043 -0.107 1.00 73.20 H new ATOM 0 HE22 GLN A 35 9.171 16.276 1.086 1.00 73.20 H new ATOM 554 N GLY A 36 9.657 16.627 -5.891 1.00 4.22 N ATOM 555 CA GLY A 36 10.682 17.253 -6.705 1.00 63.11 C ATOM 556 C GLY A 36 10.794 16.626 -8.080 1.00 52.11 C ATOM 557 O GLY A 36 11.295 17.250 -9.015 1.00 55.52 O ATOM 0 H GLY A 36 8.707 16.949 -6.076 1.00 4.22 H new ATOM 0 HA2 GLY A 36 10.460 18.315 -6.810 1.00 63.11 H new ATOM 0 HA3 GLY A 36 11.643 17.178 -6.195 1.00 63.11 H new ATOM 561 N ASP A 37 10.328 15.387 -8.203 1.00 62.24 N ATOM 562 CA ASP A 37 10.380 14.674 -9.473 1.00 41.45 C ATOM 563 C ASP A 37 9.611 15.431 -10.553 1.00 61.44 C ATOM 564 O ASP A 37 8.469 15.841 -10.343 1.00 74.22 O ATOM 565 CB ASP A 37 9.806 13.265 -9.315 1.00 64.23 C ATOM 566 CG ASP A 37 10.698 12.367 -8.481 1.00 65.22 C ATOM 567 OD1 ASP A 37 11.239 12.849 -7.463 1.00 54.12 O ATOM 568 OD2 ASP A 37 10.854 11.183 -8.845 1.00 41.30 O ATOM 0 H ASP A 37 9.910 14.857 -7.438 1.00 62.24 H new ATOM 0 HA ASP A 37 11.424 14.601 -9.778 1.00 41.45 H new ATOM 0 HB2 ASP A 37 8.822 13.327 -8.851 1.00 64.23 H new ATOM 0 HB3 ASP A 37 9.667 12.820 -10.300 1.00 64.23 H new ATOM 573 N ILE A 38 10.247 15.614 -11.705 1.00 40.44 N ATOM 574 CA ILE A 38 9.623 16.321 -12.816 1.00 51.55 C ATOM 575 C ILE A 38 9.555 15.441 -14.060 1.00 11.24 C ATOM 576 O ILE A 38 10.501 14.719 -14.375 1.00 51.11 O ATOM 577 CB ILE A 38 10.386 17.615 -13.159 1.00 41.50 C ATOM 578 CG1 ILE A 38 10.408 18.554 -11.951 1.00 73.14 C ATOM 579 CG2 ILE A 38 9.751 18.302 -14.359 1.00 54.23 C ATOM 580 CD1 ILE A 38 11.746 19.226 -11.733 1.00 24.15 C ATOM 0 H ILE A 38 11.193 15.283 -11.893 1.00 40.44 H new ATOM 0 HA ILE A 38 8.612 16.577 -12.499 1.00 51.55 H new ATOM 0 HB ILE A 38 11.414 17.357 -13.415 1.00 41.50 H new ATOM 0 HG12 ILE A 38 9.643 19.319 -12.082 1.00 73.14 H new ATOM 0 HG13 ILE A 38 10.144 17.989 -11.057 1.00 73.14 H new ATOM 0 HG21 ILE A 38 10.301 19.214 -14.589 1.00 54.23 H new ATOM 0 HG22 ILE A 38 9.781 17.633 -15.219 1.00 54.23 H new ATOM 0 HG23 ILE A 38 8.715 18.551 -14.130 1.00 54.23 H new ATOM 0 HD11 ILE A 38 11.688 19.877 -10.860 1.00 24.15 H new ATOM 0 HD12 ILE A 38 12.512 18.468 -11.570 1.00 24.15 H new ATOM 0 HD13 ILE A 38 12.003 19.819 -12.611 1.00 24.15 H new ATOM 592 N VAL A 39 8.430 15.507 -14.764 1.00 13.21 N ATOM 593 CA VAL A 39 8.238 14.719 -15.975 1.00 14.44 C ATOM 594 C VAL A 39 7.390 15.472 -16.993 1.00 52.42 C ATOM 595 O VAL A 39 6.538 16.281 -16.628 1.00 41.31 O ATOM 596 CB VAL A 39 7.567 13.367 -15.665 1.00 4.13 C ATOM 597 CG1 VAL A 39 8.308 12.647 -14.550 1.00 34.21 C ATOM 598 CG2 VAL A 39 6.104 13.570 -15.300 1.00 20.43 C ATOM 0 H VAL A 39 7.637 16.099 -14.516 1.00 13.21 H new ATOM 0 HA VAL A 39 9.228 14.538 -16.394 1.00 14.44 H new ATOM 0 HB VAL A 39 7.612 12.745 -16.559 1.00 4.13 H new ATOM 0 HG11 VAL A 39 7.820 11.694 -14.345 1.00 34.21 H new ATOM 0 HG12 VAL A 39 9.339 12.468 -14.855 1.00 34.21 H new ATOM 0 HG13 VAL A 39 8.297 13.262 -13.650 1.00 34.21 H new ATOM 0 HG21 VAL A 39 5.646 12.605 -15.084 1.00 20.43 H new ATOM 0 HG22 VAL A 39 6.034 14.210 -14.420 1.00 20.43 H new ATOM 0 HG23 VAL A 39 5.583 14.041 -16.134 1.00 20.43 H new ATOM 608 N GLU A 40 7.631 15.201 -18.273 1.00 41.41 N ATOM 609 CA GLU A 40 6.889 15.855 -19.344 1.00 53.11 C ATOM 610 C GLU A 40 5.584 15.117 -19.631 1.00 10.02 C ATOM 611 O GLU A 40 5.473 13.914 -19.393 1.00 23.25 O ATOM 612 CB GLU A 40 7.738 15.922 -20.615 1.00 44.15 C ATOM 613 CG GLU A 40 7.029 16.580 -21.787 1.00 32.33 C ATOM 614 CD GLU A 40 7.902 16.664 -23.025 1.00 24.32 C ATOM 615 OE1 GLU A 40 9.071 17.086 -22.898 1.00 1.13 O ATOM 616 OE2 GLU A 40 7.416 16.310 -24.119 1.00 74.30 O ATOM 0 H GLU A 40 8.333 14.534 -18.592 1.00 41.41 H new ATOM 0 HA GLU A 40 6.651 16.868 -19.020 1.00 53.11 H new ATOM 0 HB2 GLU A 40 8.655 16.472 -20.401 1.00 44.15 H new ATOM 0 HB3 GLU A 40 8.031 14.911 -20.900 1.00 44.15 H new ATOM 0 HG2 GLU A 40 6.125 16.018 -22.022 1.00 32.33 H new ATOM 0 HG3 GLU A 40 6.715 17.583 -21.500 1.00 32.33 H new ATOM 623 N TYR A 41 4.600 15.847 -20.143 1.00 4.10 N ATOM 624 CA TYR A 41 3.301 15.264 -20.460 1.00 4.33 C ATOM 625 C TYR A 41 2.599 16.059 -21.557 1.00 63.53 C ATOM 626 O TYR A 41 2.196 17.203 -21.349 1.00 22.41 O ATOM 627 CB TYR A 41 2.422 15.215 -19.209 1.00 32.43 C ATOM 628 CG TYR A 41 1.188 14.356 -19.369 1.00 12.21 C ATOM 629 CD1 TYR A 41 1.281 12.970 -19.395 1.00 50.15 C ATOM 630 CD2 TYR A 41 -0.070 14.930 -19.496 1.00 3.04 C ATOM 631 CE1 TYR A 41 0.156 12.181 -19.543 1.00 30.15 C ATOM 632 CE2 TYR A 41 -1.201 14.149 -19.642 1.00 25.20 C ATOM 633 CZ TYR A 41 -1.082 12.775 -19.665 1.00 4.41 C ATOM 634 OH TYR A 41 -2.205 11.994 -19.812 1.00 1.14 O ATOM 0 H TYR A 41 4.676 16.843 -20.348 1.00 4.10 H new ATOM 0 HA TYR A 41 3.466 14.249 -20.821 1.00 4.33 H new ATOM 0 HB2 TYR A 41 3.013 14.836 -18.375 1.00 32.43 H new ATOM 0 HB3 TYR A 41 2.117 16.229 -18.949 1.00 32.43 H new ATOM 0 HD1 TYR A 41 2.249 12.501 -19.298 1.00 50.15 H new ATOM 0 HD2 TYR A 41 -0.166 16.006 -19.480 1.00 3.04 H new ATOM 0 HE1 TYR A 41 0.246 11.105 -19.563 1.00 30.15 H new ATOM 0 HE2 TYR A 41 -2.172 14.612 -19.738 1.00 25.20 H new ATOM 0 HH TYR A 41 -2.996 12.568 -19.883 1.00 1.14 H new ATOM 644 N ASN A 42 2.457 15.445 -22.726 1.00 15.34 N ATOM 645 CA ASN A 42 1.804 16.094 -23.857 1.00 34.13 C ATOM 646 C ASN A 42 2.464 17.432 -24.171 1.00 71.12 C ATOM 647 O ASN A 42 1.832 18.336 -24.714 1.00 5.34 O ATOM 648 CB ASN A 42 0.318 16.301 -23.563 1.00 2.40 C ATOM 649 CG ASN A 42 -0.421 14.992 -23.364 1.00 54.51 C ATOM 650 OD1 ASN A 42 0.004 13.945 -23.852 1.00 73.35 O ATOM 651 ND2 ASN A 42 -1.536 15.045 -22.644 1.00 70.12 N ATOM 0 H ASN A 42 2.785 14.498 -22.916 1.00 15.34 H new ATOM 0 HA ASN A 42 1.908 15.446 -24.727 1.00 34.13 H new ATOM 0 HB2 ASN A 42 0.210 16.915 -22.669 1.00 2.40 H new ATOM 0 HB3 ASN A 42 -0.139 16.851 -24.386 1.00 2.40 H new ATOM 0 HD21 ASN A 42 -2.076 14.196 -22.477 1.00 70.12 H new ATOM 0 HD22 ASN A 42 -1.852 15.935 -22.258 1.00 70.12 H new ATOM 658 N GLY A 43 3.743 17.551 -23.824 1.00 50.53 N ATOM 659 CA GLY A 43 4.469 18.782 -24.077 1.00 44.31 C ATOM 660 C GLY A 43 4.392 19.750 -22.913 1.00 74.50 C ATOM 661 O GLY A 43 4.627 20.947 -23.073 1.00 65.12 O ATOM 0 H GLY A 43 4.289 16.817 -23.372 1.00 50.53 H new ATOM 0 HA2 GLY A 43 5.514 18.548 -24.283 1.00 44.31 H new ATOM 0 HA3 GLY A 43 4.067 19.260 -24.970 1.00 44.31 H new ATOM 665 N LYS A 44 4.063 19.230 -21.735 1.00 75.22 N ATOM 666 CA LYS A 44 3.957 20.054 -20.537 1.00 62.30 C ATOM 667 C LYS A 44 5.046 19.694 -19.530 1.00 1.41 C ATOM 668 O LYS A 44 5.877 18.823 -19.785 1.00 73.23 O ATOM 669 CB LYS A 44 2.578 19.884 -19.896 1.00 12.34 C ATOM 670 CG LYS A 44 1.448 20.482 -20.716 1.00 21.13 C ATOM 671 CD LYS A 44 0.388 19.446 -21.044 1.00 14.34 C ATOM 672 CE LYS A 44 -0.967 20.092 -21.290 1.00 42.23 C ATOM 673 NZ LYS A 44 -2.088 19.139 -21.061 1.00 31.34 N ATOM 0 H LYS A 44 3.865 18.241 -21.585 1.00 75.22 H new ATOM 0 HA LYS A 44 4.088 21.096 -20.830 1.00 62.30 H new ATOM 0 HB2 LYS A 44 2.385 18.822 -19.747 1.00 12.34 H new ATOM 0 HB3 LYS A 44 2.585 20.348 -18.910 1.00 12.34 H new ATOM 0 HG2 LYS A 44 0.994 21.306 -20.165 1.00 21.13 H new ATOM 0 HG3 LYS A 44 1.849 20.899 -21.640 1.00 21.13 H new ATOM 0 HD2 LYS A 44 0.689 18.883 -21.927 1.00 14.34 H new ATOM 0 HD3 LYS A 44 0.309 18.733 -20.223 1.00 14.34 H new ATOM 0 HE2 LYS A 44 -1.083 20.953 -20.632 1.00 42.23 H new ATOM 0 HE3 LYS A 44 -1.011 20.464 -22.313 1.00 42.23 H new ATOM 0 HZ1 LYS A 44 -2.993 19.619 -21.239 1.00 31.34 H new ATOM 0 HZ2 LYS A 44 -1.992 18.329 -21.706 1.00 31.34 H new ATOM 0 HZ3 LYS A 44 -2.062 18.803 -20.077 1.00 31.34 H new ATOM 687 N LEU A 45 5.032 20.368 -18.386 1.00 65.42 N ATOM 688 CA LEU A 45 6.018 20.119 -17.340 1.00 2.33 C ATOM 689 C LEU A 45 5.371 20.173 -15.959 1.00 32.43 C ATOM 690 O LEU A 45 4.838 21.205 -15.552 1.00 12.02 O ATOM 691 CB LEU A 45 7.151 21.143 -17.425 1.00 31.35 C ATOM 692 CG LEU A 45 8.184 20.910 -18.527 1.00 74.32 C ATOM 693 CD1 LEU A 45 9.247 21.998 -18.502 1.00 11.45 C ATOM 694 CD2 LEU A 45 8.822 19.536 -18.380 1.00 14.10 C ATOM 0 H LEU A 45 4.349 21.091 -18.159 1.00 65.42 H new ATOM 0 HA LEU A 45 6.428 19.120 -17.491 1.00 2.33 H new ATOM 0 HB2 LEU A 45 6.712 22.130 -17.569 1.00 31.35 H new ATOM 0 HB3 LEU A 45 7.670 21.162 -16.466 1.00 31.35 H new ATOM 0 HG LEU A 45 7.674 20.951 -19.489 1.00 74.32 H new ATOM 0 HD11 LEU A 45 9.974 21.815 -19.294 1.00 11.45 H new ATOM 0 HD12 LEU A 45 8.777 22.969 -18.658 1.00 11.45 H new ATOM 0 HD13 LEU A 45 9.753 21.990 -17.537 1.00 11.45 H new ATOM 0 HD21 LEU A 45 9.555 19.388 -19.173 1.00 14.10 H new ATOM 0 HD22 LEU A 45 9.317 19.466 -17.411 1.00 14.10 H new ATOM 0 HD23 LEU A 45 8.052 18.768 -18.450 1.00 14.10 H new ATOM 706 N TYR A 46 5.424 19.055 -15.243 1.00 40.30 N ATOM 707 CA TYR A 46 4.843 18.975 -13.908 1.00 33.43 C ATOM 708 C TYR A 46 5.892 18.552 -12.882 1.00 52.02 C ATOM 709 O TYR A 46 6.862 17.870 -13.214 1.00 21.14 O ATOM 710 CB TYR A 46 3.675 17.987 -13.896 1.00 21.50 C ATOM 711 CG TYR A 46 2.558 18.359 -14.844 1.00 52.24 C ATOM 712 CD1 TYR A 46 2.605 17.991 -16.183 1.00 14.10 C ATOM 713 CD2 TYR A 46 1.455 19.079 -14.402 1.00 34.22 C ATOM 714 CE1 TYR A 46 1.588 18.329 -17.054 1.00 3.14 C ATOM 715 CE2 TYR A 46 0.432 19.420 -15.264 1.00 1.53 C ATOM 716 CZ TYR A 46 0.503 19.043 -16.590 1.00 64.11 C ATOM 717 OH TYR A 46 -0.514 19.381 -17.453 1.00 70.02 O ATOM 0 H TYR A 46 5.863 18.192 -15.565 1.00 40.30 H new ATOM 0 HA TYR A 46 4.476 19.965 -13.639 1.00 33.43 H new ATOM 0 HB2 TYR A 46 4.046 16.996 -14.156 1.00 21.50 H new ATOM 0 HB3 TYR A 46 3.275 17.922 -12.884 1.00 21.50 H new ATOM 0 HD1 TYR A 46 3.452 17.430 -16.549 1.00 14.10 H new ATOM 0 HD2 TYR A 46 1.397 19.377 -13.366 1.00 34.22 H new ATOM 0 HE1 TYR A 46 1.642 18.036 -18.092 1.00 3.14 H new ATOM 0 HE2 TYR A 46 -0.419 19.979 -14.903 1.00 1.53 H new ATOM 0 HH TYR A 46 -1.202 19.882 -16.967 1.00 70.02 H new ATOM 727 N LYS A 47 5.689 18.962 -11.635 1.00 43.14 N ATOM 728 CA LYS A 47 6.613 18.628 -10.558 1.00 54.31 C ATOM 729 C LYS A 47 5.860 18.121 -9.332 1.00 53.14 C ATOM 730 O LYS A 47 5.060 18.845 -8.741 1.00 71.12 O ATOM 731 CB LYS A 47 7.457 19.848 -10.184 1.00 12.41 C ATOM 732 CG LYS A 47 8.239 19.674 -8.894 1.00 52.11 C ATOM 733 CD LYS A 47 9.662 20.190 -9.031 1.00 22.21 C ATOM 734 CE LYS A 47 10.024 21.132 -7.893 1.00 62.13 C ATOM 735 NZ LYS A 47 11.201 21.981 -8.229 1.00 54.34 N ATOM 0 H LYS A 47 4.891 19.527 -11.345 1.00 43.14 H new ATOM 0 HA LYS A 47 7.271 17.834 -10.912 1.00 54.31 H new ATOM 0 HB2 LYS A 47 8.153 20.060 -10.995 1.00 12.41 H new ATOM 0 HB3 LYS A 47 6.804 20.716 -10.089 1.00 12.41 H new ATOM 0 HG2 LYS A 47 7.734 20.205 -8.087 1.00 52.11 H new ATOM 0 HG3 LYS A 47 8.258 18.620 -8.618 1.00 52.11 H new ATOM 0 HD2 LYS A 47 10.356 19.349 -9.044 1.00 22.21 H new ATOM 0 HD3 LYS A 47 9.772 20.709 -9.983 1.00 22.21 H new ATOM 0 HE2 LYS A 47 9.170 21.769 -7.664 1.00 62.13 H new ATOM 0 HE3 LYS A 47 10.239 20.552 -6.996 1.00 62.13 H new ATOM 0 HZ1 LYS A 47 11.416 22.609 -7.428 1.00 54.34 H new ATOM 0 HZ2 LYS A 47 12.023 21.374 -8.423 1.00 54.34 H new ATOM 0 HZ3 LYS A 47 10.987 22.554 -9.070 1.00 54.34 H new ATOM 749 N ALA A 48 6.122 16.874 -8.957 1.00 25.42 N ATOM 750 CA ALA A 48 5.472 16.273 -7.799 1.00 3.25 C ATOM 751 C ALA A 48 5.785 17.052 -6.526 1.00 42.34 C ATOM 752 O ALA A 48 6.937 17.126 -6.098 1.00 75.14 O ATOM 753 CB ALA A 48 5.899 14.820 -7.647 1.00 51.53 C ATOM 0 H ALA A 48 6.780 16.260 -9.438 1.00 25.42 H new ATOM 0 HA ALA A 48 4.395 16.309 -7.961 1.00 3.25 H new ATOM 0 HB1 ALA A 48 5.405 14.385 -6.778 1.00 51.53 H new ATOM 0 HB2 ALA A 48 5.618 14.263 -8.541 1.00 51.53 H new ATOM 0 HB3 ALA A 48 6.980 14.770 -7.513 1.00 51.53 H new ATOM 759 N LYS A 49 4.753 17.635 -5.926 1.00 1.13 N ATOM 760 CA LYS A 49 4.917 18.410 -4.701 1.00 4.42 C ATOM 761 C LYS A 49 5.430 17.531 -3.566 1.00 72.42 C ATOM 762 O LYS A 49 6.386 17.886 -2.876 1.00 24.13 O ATOM 763 CB LYS A 49 3.589 19.055 -4.300 1.00 43.11 C ATOM 764 CG LYS A 49 3.050 20.032 -5.332 1.00 33.32 C ATOM 765 CD LYS A 49 1.635 20.471 -4.999 1.00 50.33 C ATOM 766 CE LYS A 49 1.309 21.820 -5.621 1.00 63.15 C ATOM 767 NZ LYS A 49 0.667 22.741 -4.643 1.00 41.42 N ATOM 0 H LYS A 49 3.793 17.586 -6.268 1.00 1.13 H new ATOM 0 HA LYS A 49 5.651 19.193 -4.891 1.00 4.42 H new ATOM 0 HB2 LYS A 49 2.850 18.271 -4.133 1.00 43.11 H new ATOM 0 HB3 LYS A 49 3.720 19.577 -3.352 1.00 43.11 H new ATOM 0 HG2 LYS A 49 3.700 20.905 -5.382 1.00 33.32 H new ATOM 0 HG3 LYS A 49 3.065 19.567 -6.318 1.00 33.32 H new ATOM 0 HD2 LYS A 49 0.927 19.723 -5.357 1.00 50.33 H new ATOM 0 HD3 LYS A 49 1.516 20.530 -3.917 1.00 50.33 H new ATOM 0 HE2 LYS A 49 2.223 22.275 -6.002 1.00 63.15 H new ATOM 0 HE3 LYS A 49 0.646 21.676 -6.474 1.00 63.15 H new ATOM 0 HZ1 LYS A 49 0.461 23.649 -5.105 1.00 41.42 H new ATOM 0 HZ2 LYS A 49 -0.219 22.319 -4.298 1.00 41.42 H new ATOM 0 HZ3 LYS A 49 1.310 22.899 -3.841 1.00 41.42 H new ATOM 781 N TYR A 50 4.791 16.382 -3.378 1.00 2.52 N ATOM 782 CA TYR A 50 5.182 15.452 -2.325 1.00 34.20 C ATOM 783 C TYR A 50 5.083 14.008 -2.808 1.00 43.45 C ATOM 784 O TYR A 50 4.626 13.745 -3.920 1.00 0.51 O ATOM 785 CB TYR A 50 4.303 15.649 -1.089 1.00 74.45 C ATOM 786 CG TYR A 50 2.924 15.047 -1.225 1.00 5.03 C ATOM 787 CD1 TYR A 50 2.033 15.511 -2.185 1.00 53.42 C ATOM 788 CD2 TYR A 50 2.510 14.014 -0.393 1.00 61.41 C ATOM 789 CE1 TYR A 50 0.771 14.965 -2.312 1.00 3.22 C ATOM 790 CE2 TYR A 50 1.249 13.461 -0.513 1.00 74.54 C ATOM 791 CZ TYR A 50 0.385 13.940 -1.474 1.00 3.33 C ATOM 792 OH TYR A 50 -0.872 13.391 -1.599 1.00 63.34 O ATOM 0 H TYR A 50 3.999 16.072 -3.941 1.00 2.52 H new ATOM 0 HA TYR A 50 6.220 15.658 -2.062 1.00 34.20 H new ATOM 0 HB2 TYR A 50 4.800 15.206 -0.226 1.00 74.45 H new ATOM 0 HB3 TYR A 50 4.206 16.716 -0.889 1.00 74.45 H new ATOM 0 HD1 TYR A 50 2.333 16.313 -2.843 1.00 53.42 H new ATOM 0 HD2 TYR A 50 3.185 13.637 0.361 1.00 61.41 H new ATOM 0 HE1 TYR A 50 0.090 15.338 -3.063 1.00 3.22 H new ATOM 0 HE2 TYR A 50 0.943 12.659 0.142 1.00 74.54 H new ATOM 0 HH TYR A 50 -1.295 13.726 -2.417 1.00 63.34 H new ATOM 802 N TRP A 51 5.515 13.078 -1.965 1.00 23.44 N ATOM 803 CA TRP A 51 5.475 11.661 -2.304 1.00 34.13 C ATOM 804 C TRP A 51 4.092 11.260 -2.807 1.00 40.23 C ATOM 805 O TRP A 51 3.085 11.496 -2.139 1.00 11.32 O ATOM 806 CB TRP A 51 5.855 10.813 -1.089 1.00 1.31 C ATOM 807 CG TRP A 51 6.674 9.608 -1.438 1.00 22.11 C ATOM 808 CD1 TRP A 51 7.963 9.597 -1.892 1.00 12.54 C ATOM 809 CD2 TRP A 51 6.261 8.239 -1.364 1.00 23.42 C ATOM 810 NE1 TRP A 51 8.375 8.302 -2.104 1.00 45.45 N ATOM 811 CE2 TRP A 51 7.349 7.451 -1.786 1.00 2.20 C ATOM 812 CE3 TRP A 51 5.078 7.602 -0.979 1.00 25.14 C ATOM 813 CZ2 TRP A 51 7.287 6.062 -1.835 1.00 33.23 C ATOM 814 CZ3 TRP A 51 5.018 6.222 -1.028 1.00 5.25 C ATOM 815 CH2 TRP A 51 6.117 5.464 -1.453 1.00 22.04 C ATOM 0 H TRP A 51 5.897 13.280 -1.041 1.00 23.44 H new ATOM 0 HA TRP A 51 6.197 11.484 -3.101 1.00 34.13 H new ATOM 0 HB2 TRP A 51 6.412 11.430 -0.384 1.00 1.31 H new ATOM 0 HB3 TRP A 51 4.946 10.491 -0.581 1.00 1.31 H new ATOM 0 HD1 TRP A 51 8.569 10.475 -2.060 1.00 12.54 H new ATOM 0 HE1 TRP A 51 9.295 8.021 -2.443 1.00 45.45 H new ATOM 0 HE3 TRP A 51 4.226 8.178 -0.649 1.00 25.14 H new ATOM 0 HZ2 TRP A 51 8.133 5.476 -2.163 1.00 33.23 H new ATOM 0 HZ3 TRP A 51 4.108 5.719 -0.734 1.00 5.25 H new ATOM 0 HH2 TRP A 51 6.039 4.387 -1.480 1.00 22.04 H new ATOM 826 N THR A 52 4.050 10.652 -3.989 1.00 40.21 N ATOM 827 CA THR A 52 2.790 10.220 -4.581 1.00 22.31 C ATOM 828 C THR A 52 3.024 9.485 -5.896 1.00 62.42 C ATOM 829 O THR A 52 4.022 9.717 -6.580 1.00 2.35 O ATOM 830 CB THR A 52 1.849 11.413 -4.834 1.00 21.43 C ATOM 831 OG1 THR A 52 0.601 10.951 -5.362 1.00 34.44 O ATOM 832 CG2 THR A 52 2.479 12.405 -5.800 1.00 1.15 C ATOM 0 H THR A 52 4.874 10.448 -4.555 1.00 40.21 H new ATOM 0 HA THR A 52 2.322 9.543 -3.867 1.00 22.31 H new ATOM 0 HB THR A 52 1.675 11.917 -3.883 1.00 21.43 H new ATOM 0 HG1 THR A 52 0.009 11.716 -5.518 1.00 34.44 H new ATOM 0 HG21 THR A 52 1.796 13.238 -5.963 1.00 1.15 H new ATOM 0 HG22 THR A 52 3.413 12.778 -5.380 1.00 1.15 H new ATOM 0 HG23 THR A 52 2.680 11.910 -6.750 1.00 1.15 H new ATOM 840 N THR A 53 2.099 8.598 -6.246 1.00 11.42 N ATOM 841 CA THR A 53 2.204 7.829 -7.479 1.00 33.11 C ATOM 842 C THR A 53 0.917 7.913 -8.292 1.00 72.43 C ATOM 843 O THR A 53 -0.102 7.331 -7.921 1.00 64.32 O ATOM 844 CB THR A 53 2.521 6.349 -7.193 1.00 63.21 C ATOM 845 OG1 THR A 53 1.481 5.771 -6.397 1.00 13.10 O ATOM 846 CG2 THR A 53 3.854 6.211 -6.473 1.00 31.11 C ATOM 0 H THR A 53 1.267 8.394 -5.692 1.00 11.42 H new ATOM 0 HA THR A 53 3.022 8.264 -8.053 1.00 33.11 H new ATOM 0 HB THR A 53 2.584 5.823 -8.145 1.00 63.21 H new ATOM 0 HG1 THR A 53 0.612 6.109 -6.699 1.00 13.10 H new ATOM 0 HG21 THR A 53 4.057 5.157 -6.282 1.00 31.11 H new ATOM 0 HG22 THR A 53 4.648 6.626 -7.094 1.00 31.11 H new ATOM 0 HG23 THR A 53 3.814 6.751 -5.527 1.00 31.11 H new ATOM 854 N SER A 54 0.971 8.641 -9.403 1.00 73.35 N ATOM 855 CA SER A 54 -0.192 8.804 -10.267 1.00 40.25 C ATOM 856 C SER A 54 0.132 9.715 -11.448 1.00 22.42 C ATOM 857 O SER A 54 0.960 10.621 -11.356 1.00 50.21 O ATOM 858 CB SER A 54 -1.368 9.377 -9.474 1.00 74.23 C ATOM 859 OG SER A 54 -2.266 10.070 -10.322 1.00 64.03 O ATOM 0 H SER A 54 1.808 9.127 -9.726 1.00 73.35 H new ATOM 0 HA SER A 54 -0.467 7.822 -10.652 1.00 40.25 H new ATOM 0 HB2 SER A 54 -1.894 8.570 -8.964 1.00 74.23 H new ATOM 0 HB3 SER A 54 -0.996 10.052 -8.703 1.00 74.23 H new ATOM 0 HG SER A 54 -3.009 10.425 -9.791 1.00 64.03 H new ATOM 865 N PRO A 55 -0.537 9.471 -12.585 1.00 30.15 N ATOM 866 CA PRO A 55 -0.339 10.257 -13.805 1.00 22.04 C ATOM 867 C PRO A 55 -0.884 11.676 -13.675 1.00 71.44 C ATOM 868 O PRO A 55 -1.758 11.958 -12.856 1.00 24.21 O ATOM 869 CB PRO A 55 -1.125 9.477 -14.861 1.00 45.22 C ATOM 870 CG PRO A 55 -2.165 8.738 -14.091 1.00 64.21 C ATOM 871 CD PRO A 55 -1.539 8.406 -12.765 1.00 25.44 C ATOM 0 HA PRO A 55 0.717 10.379 -14.044 1.00 22.04 H new ATOM 0 HB2 PRO A 55 -1.576 10.147 -15.593 1.00 45.22 H new ATOM 0 HB3 PRO A 55 -0.478 8.793 -15.410 1.00 45.22 H new ATOM 0 HG2 PRO A 55 -3.059 9.347 -13.959 1.00 64.21 H new ATOM 0 HG3 PRO A 55 -2.470 7.833 -14.616 1.00 64.21 H new ATOM 0 HD2 PRO A 55 -2.275 8.407 -11.961 1.00 25.44 H new ATOM 0 HD3 PRO A 55 -1.078 7.418 -12.774 1.00 25.44 H new ATOM 879 N PRO A 56 -0.357 12.591 -14.502 1.00 61.45 N ATOM 880 CA PRO A 56 -0.776 13.995 -14.498 1.00 61.24 C ATOM 881 C PRO A 56 -2.190 14.179 -15.038 1.00 64.32 C ATOM 882 O PRO A 56 -2.547 13.619 -16.075 1.00 62.03 O ATOM 883 CB PRO A 56 0.241 14.672 -15.421 1.00 54.43 C ATOM 884 CG PRO A 56 0.714 13.585 -16.324 1.00 40.52 C ATOM 885 CD PRO A 56 0.689 12.324 -15.504 1.00 45.22 C ATOM 0 HA PRO A 56 -0.800 14.410 -13.490 1.00 61.24 H new ATOM 0 HB2 PRO A 56 -0.216 15.485 -15.985 1.00 54.43 H new ATOM 0 HB3 PRO A 56 1.066 15.102 -14.853 1.00 54.43 H new ATOM 0 HG2 PRO A 56 0.068 13.495 -17.198 1.00 40.52 H new ATOM 0 HG3 PRO A 56 1.719 13.792 -16.691 1.00 40.52 H new ATOM 0 HD2 PRO A 56 0.449 11.453 -16.113 1.00 45.22 H new ATOM 0 HD3 PRO A 56 1.654 12.130 -15.036 1.00 45.22 H new ATOM 893 N SER A 57 -2.991 14.967 -14.329 1.00 42.32 N ATOM 894 CA SER A 57 -4.368 15.223 -14.735 1.00 15.50 C ATOM 895 C SER A 57 -5.085 16.096 -13.711 1.00 65.30 C ATOM 896 O SER A 57 -5.404 17.255 -13.980 1.00 33.32 O ATOM 897 CB SER A 57 -5.122 13.903 -14.914 1.00 23.12 C ATOM 898 OG SER A 57 -6.522 14.097 -14.803 1.00 33.53 O ATOM 0 H SER A 57 -2.710 15.440 -13.470 1.00 42.32 H new ATOM 0 HA SER A 57 -4.347 15.754 -15.686 1.00 15.50 H new ATOM 0 HB2 SER A 57 -4.887 13.475 -15.889 1.00 23.12 H new ATOM 0 HB3 SER A 57 -4.790 13.186 -14.163 1.00 23.12 H new ATOM 0 HG SER A 57 -6.982 13.240 -14.923 1.00 33.53 H new ATOM 904 N ASP A 58 -5.335 15.533 -12.533 1.00 72.24 N ATOM 905 CA ASP A 58 -6.012 16.259 -11.466 1.00 72.23 C ATOM 906 C ASP A 58 -5.386 15.942 -10.111 1.00 5.40 C ATOM 907 O ASP A 58 -5.426 14.802 -9.649 1.00 74.25 O ATOM 908 CB ASP A 58 -7.501 15.911 -11.448 1.00 12.52 C ATOM 909 CG ASP A 58 -8.326 16.855 -12.300 1.00 4.42 C ATOM 910 OD1 ASP A 58 -8.409 16.631 -13.526 1.00 2.03 O ATOM 911 OD2 ASP A 58 -8.891 17.819 -11.740 1.00 12.14 O ATOM 0 H ASP A 58 -5.078 14.575 -12.294 1.00 72.24 H new ATOM 0 HA ASP A 58 -5.899 17.326 -11.658 1.00 72.23 H new ATOM 0 HB2 ASP A 58 -7.637 14.890 -11.806 1.00 12.52 H new ATOM 0 HB3 ASP A 58 -7.866 15.940 -10.421 1.00 12.52 H new ATOM 916 N ASP A 59 -4.810 16.959 -9.480 1.00 65.30 N ATOM 917 CA ASP A 59 -4.175 16.789 -8.177 1.00 43.10 C ATOM 918 C ASP A 59 -4.979 17.490 -7.087 1.00 22.34 C ATOM 919 O ASP A 59 -4.672 18.610 -6.678 1.00 2.41 O ATOM 920 CB ASP A 59 -2.747 17.335 -8.207 1.00 3.32 C ATOM 921 CG ASP A 59 -2.571 18.443 -9.227 1.00 51.30 C ATOM 922 OD1 ASP A 59 -2.290 18.126 -10.402 1.00 45.41 O ATOM 923 OD2 ASP A 59 -2.715 19.625 -8.852 1.00 73.30 O ATOM 0 H ASP A 59 -4.769 17.909 -9.849 1.00 65.30 H new ATOM 0 HA ASP A 59 -4.143 15.723 -7.951 1.00 43.10 H new ATOM 0 HB2 ASP A 59 -2.484 17.711 -7.218 1.00 3.32 H new ATOM 0 HB3 ASP A 59 -2.056 16.523 -8.434 1.00 3.32 H new ATOM 928 N PRO A 60 -6.033 16.816 -6.602 1.00 25.21 N ATOM 929 CA PRO A 60 -6.903 17.356 -5.552 1.00 14.14 C ATOM 930 C PRO A 60 -6.203 17.427 -4.199 1.00 51.25 C ATOM 931 O PRO A 60 -6.657 18.123 -3.291 1.00 20.51 O ATOM 932 CB PRO A 60 -8.061 16.356 -5.503 1.00 41.20 C ATOM 933 CG PRO A 60 -7.484 15.082 -6.017 1.00 55.02 C ATOM 934 CD PRO A 60 -6.457 15.476 -7.042 1.00 45.11 C ATOM 0 HA PRO A 60 -7.213 18.379 -5.765 1.00 14.14 H new ATOM 0 HB2 PRO A 60 -8.439 16.238 -4.488 1.00 41.20 H new ATOM 0 HB3 PRO A 60 -8.897 16.688 -6.118 1.00 41.20 H new ATOM 0 HG2 PRO A 60 -7.030 14.506 -5.211 1.00 55.02 H new ATOM 0 HG3 PRO A 60 -8.257 14.454 -6.460 1.00 55.02 H new ATOM 0 HD2 PRO A 60 -5.621 14.777 -7.063 1.00 45.11 H new ATOM 0 HD3 PRO A 60 -6.880 15.498 -8.047 1.00 45.11 H new ATOM 942 N TYR A 61 -5.096 16.703 -4.072 1.00 61.03 N ATOM 943 CA TYR A 61 -4.334 16.683 -2.830 1.00 25.04 C ATOM 944 C TYR A 61 -2.972 17.343 -3.014 1.00 73.35 C ATOM 945 O TYR A 61 -2.062 17.152 -2.209 1.00 61.33 O ATOM 946 CB TYR A 61 -4.155 15.245 -2.340 1.00 44.21 C ATOM 947 CG TYR A 61 -4.210 14.218 -3.448 1.00 22.14 C ATOM 948 CD1 TYR A 61 -3.141 14.050 -4.320 1.00 20.04 C ATOM 949 CD2 TYR A 61 -5.330 13.414 -3.621 1.00 0.00 C ATOM 950 CE1 TYR A 61 -3.188 13.112 -5.333 1.00 40.43 C ATOM 951 CE2 TYR A 61 -5.384 12.472 -4.630 1.00 51.15 C ATOM 952 CZ TYR A 61 -4.311 12.326 -5.484 1.00 51.24 C ATOM 953 OH TYR A 61 -4.360 11.390 -6.492 1.00 52.45 O ATOM 0 H TYR A 61 -4.707 16.122 -4.815 1.00 61.03 H new ATOM 0 HA TYR A 61 -4.892 17.248 -2.083 1.00 25.04 H new ATOM 0 HB2 TYR A 61 -3.198 15.162 -1.826 1.00 44.21 H new ATOM 0 HB3 TYR A 61 -4.931 15.020 -1.608 1.00 44.21 H new ATOM 0 HD1 TYR A 61 -2.259 14.663 -4.204 1.00 20.04 H new ATOM 0 HD2 TYR A 61 -6.173 13.527 -2.955 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -2.349 12.995 -6.003 1.00 40.43 H new ATOM 0 HE2 TYR A 61 -6.261 11.854 -4.749 1.00 51.15 H new ATOM 0 HH TYR A 61 -5.219 10.920 -6.460 1.00 52.45 H new ATOM 963 N GLY A 62 -2.839 18.123 -4.084 1.00 12.43 N ATOM 964 CA GLY A 62 -1.585 18.800 -4.357 1.00 64.23 C ATOM 965 C GLY A 62 -0.436 17.833 -4.559 1.00 61.24 C ATOM 966 O GLY A 62 0.621 17.976 -3.944 1.00 1.20 O ATOM 0 H GLY A 62 -3.577 18.297 -4.766 1.00 12.43 H new ATOM 0 HA2 GLY A 62 -1.696 19.419 -5.248 1.00 64.23 H new ATOM 0 HA3 GLY A 62 -1.350 19.471 -3.530 1.00 64.23 H new ATOM 970 N SER A 63 -0.641 16.844 -5.424 1.00 20.34 N ATOM 971 CA SER A 63 0.385 15.846 -5.701 1.00 63.13 C ATOM 972 C SER A 63 1.328 16.328 -6.799 1.00 14.01 C ATOM 973 O SER A 63 2.443 15.823 -6.940 1.00 3.11 O ATOM 974 CB SER A 63 -0.260 14.521 -6.111 1.00 13.11 C ATOM 975 OG SER A 63 -1.295 14.729 -7.057 1.00 23.44 O ATOM 0 H SER A 63 -1.508 16.713 -5.945 1.00 20.34 H new ATOM 0 HA SER A 63 0.964 15.693 -4.790 1.00 63.13 H new ATOM 0 HB2 SER A 63 0.497 13.860 -6.534 1.00 13.11 H new ATOM 0 HB3 SER A 63 -0.663 14.021 -5.230 1.00 13.11 H new ATOM 0 HG SER A 63 -2.165 14.595 -6.625 1.00 23.44 H new ATOM 981 N TRP A 64 0.873 17.304 -7.574 1.00 42.31 N ATOM 982 CA TRP A 64 1.675 17.855 -8.661 1.00 53.13 C ATOM 983 C TRP A 64 1.650 19.379 -8.639 1.00 32.12 C ATOM 984 O TRP A 64 0.779 19.985 -8.014 1.00 74.34 O ATOM 985 CB TRP A 64 1.163 17.344 -10.009 1.00 70.24 C ATOM 986 CG TRP A 64 1.571 15.932 -10.303 1.00 3.32 C ATOM 987 CD1 TRP A 64 0.807 14.810 -10.151 1.00 2.24 C ATOM 988 CD2 TRP A 64 2.841 15.491 -10.797 1.00 24.24 C ATOM 989 NE1 TRP A 64 1.525 13.698 -10.520 1.00 1.43 N ATOM 990 CE2 TRP A 64 2.775 14.090 -10.921 1.00 55.20 C ATOM 991 CE3 TRP A 64 4.025 16.143 -11.148 1.00 43.45 C ATOM 992 CZ2 TRP A 64 3.849 13.332 -11.380 1.00 70.14 C ATOM 993 CZ3 TRP A 64 5.091 15.391 -11.604 1.00 4.44 C ATOM 994 CH2 TRP A 64 4.997 13.997 -11.717 1.00 1.22 C ATOM 0 H TRP A 64 -0.047 17.731 -7.471 1.00 42.31 H new ATOM 0 HA TRP A 64 2.705 17.526 -8.522 1.00 53.13 H new ATOM 0 HB2 TRP A 64 0.075 17.411 -10.025 1.00 70.24 H new ATOM 0 HB3 TRP A 64 1.535 17.994 -10.801 1.00 70.24 H new ATOM 0 HD1 TRP A 64 -0.212 14.799 -9.793 1.00 2.24 H new ATOM 0 HE1 TRP A 64 1.183 12.737 -10.499 1.00 1.43 H new ATOM 0 HE3 TRP A 64 4.106 17.217 -11.065 1.00 43.45 H new ATOM 0 HZ2 TRP A 64 3.779 12.258 -11.467 1.00 70.14 H new ATOM 0 HZ3 TRP A 64 6.011 15.885 -11.878 1.00 4.44 H new ATOM 0 HH2 TRP A 64 5.847 13.437 -12.077 1.00 1.22 H new ATOM 1005 N GLU A 65 2.610 19.993 -9.323 1.00 32.12 N ATOM 1006 CA GLU A 65 2.697 21.448 -9.380 1.00 31.35 C ATOM 1007 C GLU A 65 3.089 21.915 -10.778 1.00 43.23 C ATOM 1008 O GLU A 65 4.217 21.699 -11.223 1.00 51.32 O ATOM 1009 CB GLU A 65 3.712 21.960 -8.356 1.00 4.12 C ATOM 1010 CG GLU A 65 3.763 23.476 -8.256 1.00 12.10 C ATOM 1011 CD GLU A 65 4.795 23.960 -7.256 1.00 20.30 C ATOM 1012 OE1 GLU A 65 5.523 23.114 -6.697 1.00 33.12 O ATOM 1013 OE2 GLU A 65 4.874 25.187 -7.033 1.00 35.04 O ATOM 0 H GLU A 65 3.338 19.506 -9.845 1.00 32.12 H new ATOM 0 HA GLU A 65 1.714 21.855 -9.142 1.00 31.35 H new ATOM 0 HB2 GLU A 65 3.468 21.548 -7.377 1.00 4.12 H new ATOM 0 HB3 GLU A 65 4.702 21.588 -8.621 1.00 4.12 H new ATOM 0 HG2 GLU A 65 3.989 23.894 -9.237 1.00 12.10 H new ATOM 0 HG3 GLU A 65 2.781 23.851 -7.969 1.00 12.10 H new ATOM 1020 N TYR A 66 2.151 22.555 -11.466 1.00 63.03 N ATOM 1021 CA TYR A 66 2.396 23.051 -12.815 1.00 52.34 C ATOM 1022 C TYR A 66 3.535 24.067 -12.824 1.00 4.44 C ATOM 1023 O TYR A 66 3.402 25.171 -12.293 1.00 11.13 O ATOM 1024 CB TYR A 66 1.127 23.685 -13.386 1.00 52.45 C ATOM 1025 CG TYR A 66 1.083 23.698 -14.898 1.00 34.24 C ATOM 1026 CD1 TYR A 66 1.409 22.563 -15.631 1.00 74.21 C ATOM 1027 CD2 TYR A 66 0.716 24.843 -15.593 1.00 41.53 C ATOM 1028 CE1 TYR A 66 1.372 22.570 -17.012 1.00 41.23 C ATOM 1029 CE2 TYR A 66 0.675 24.859 -16.974 1.00 4.44 C ATOM 1030 CZ TYR A 66 1.004 23.720 -17.679 1.00 10.22 C ATOM 1031 OH TYR A 66 0.963 23.731 -19.054 1.00 54.02 O ATOM 0 H TYR A 66 1.213 22.743 -11.112 1.00 63.03 H new ATOM 0 HA TYR A 66 2.684 22.205 -13.439 1.00 52.34 H new ATOM 0 HB2 TYR A 66 0.259 23.142 -13.010 1.00 52.45 H new ATOM 0 HB3 TYR A 66 1.046 24.708 -13.020 1.00 52.45 H new ATOM 0 HD1 TYR A 66 1.696 21.660 -15.112 1.00 74.21 H new ATOM 0 HD2 TYR A 66 0.458 25.737 -15.044 1.00 41.53 H new ATOM 0 HE1 TYR A 66 1.630 21.680 -17.566 1.00 41.23 H new ATOM 0 HE2 TYR A 66 0.387 25.758 -17.498 1.00 4.44 H new ATOM 0 HH TYR A 66 0.684 24.617 -19.366 1.00 54.02 H new ATOM 1041 N LEU A 67 4.653 23.686 -13.431 1.00 61.32 N ATOM 1042 CA LEU A 67 5.817 24.564 -13.511 1.00 13.34 C ATOM 1043 C LEU A 67 5.878 25.265 -14.863 1.00 52.23 C ATOM 1044 O LEU A 67 6.654 26.200 -15.055 1.00 15.22 O ATOM 1045 CB LEU A 67 7.099 23.763 -13.279 1.00 61.54 C ATOM 1046 CG LEU A 67 7.218 23.062 -11.925 1.00 74.14 C ATOM 1047 CD1 LEU A 67 8.606 22.462 -11.755 1.00 64.14 C ATOM 1048 CD2 LEU A 67 6.912 24.033 -10.794 1.00 73.23 C ATOM 0 H LEU A 67 4.779 22.776 -13.875 1.00 61.32 H new ATOM 0 HA LEU A 67 5.724 25.323 -12.734 1.00 13.34 H new ATOM 0 HB2 LEU A 67 7.180 23.010 -14.063 1.00 61.54 H new ATOM 0 HB3 LEU A 67 7.949 24.435 -13.393 1.00 61.54 H new ATOM 0 HG LEU A 67 6.488 22.253 -11.890 1.00 74.14 H new ATOM 0 HD11 LEU A 67 8.672 21.967 -10.786 1.00 64.14 H new ATOM 0 HD12 LEU A 67 8.788 21.735 -12.547 1.00 64.14 H new ATOM 0 HD13 LEU A 67 9.354 23.253 -11.810 1.00 64.14 H new ATOM 0 HD21 LEU A 67 7.001 23.518 -9.838 1.00 73.23 H new ATOM 0 HD22 LEU A 67 7.618 24.863 -10.826 1.00 73.23 H new ATOM 0 HD23 LEU A 67 5.897 24.415 -10.907 1.00 73.23 H new ATOM 1060 N GLY A 68 5.052 24.808 -15.800 1.00 11.14 N ATOM 1061 CA GLY A 68 5.027 25.404 -17.123 1.00 22.24 C ATOM 1062 C GLY A 68 4.766 24.384 -18.213 1.00 62.35 C ATOM 1063 O GLY A 68 3.859 23.561 -18.098 1.00 2.02 O ATOM 0 H GLY A 68 4.400 24.035 -15.666 1.00 11.14 H new ATOM 0 HA2 GLY A 68 4.255 26.173 -17.157 1.00 22.24 H new ATOM 0 HA3 GLY A 68 5.979 25.899 -17.313 1.00 22.24 H new ATOM 1067 N GLU A 69 5.564 24.440 -19.276 1.00 1.20 N ATOM 1068 CA GLU A 69 5.412 23.515 -20.393 1.00 0.13 C ATOM 1069 C GLU A 69 6.768 23.169 -21.002 1.00 23.33 C ATOM 1070 O GLU A 69 7.745 23.896 -20.820 1.00 42.54 O ATOM 1071 CB GLU A 69 4.499 24.117 -21.463 1.00 22.21 C ATOM 1072 CG GLU A 69 3.146 23.434 -21.563 1.00 43.33 C ATOM 1073 CD GLU A 69 2.154 24.225 -22.395 1.00 33.04 C ATOM 1074 OE1 GLU A 69 2.183 25.471 -22.326 1.00 32.23 O ATOM 1075 OE2 GLU A 69 1.347 23.597 -23.113 1.00 22.51 O ATOM 0 H GLU A 69 6.321 25.115 -19.386 1.00 1.20 H new ATOM 0 HA GLU A 69 4.959 22.599 -20.013 1.00 0.13 H new ATOM 0 HB2 GLU A 69 4.348 25.174 -21.246 1.00 22.21 H new ATOM 0 HB3 GLU A 69 4.999 24.058 -22.430 1.00 22.21 H new ATOM 0 HG2 GLU A 69 3.274 22.444 -22.001 1.00 43.33 H new ATOM 0 HG3 GLU A 69 2.741 23.289 -20.561 1.00 43.33 H new ATOM 1082 N ALA A 70 6.819 22.054 -21.724 1.00 64.42 N ATOM 1083 CA ALA A 70 8.054 21.613 -22.360 1.00 20.41 C ATOM 1084 C ALA A 70 8.477 22.575 -23.465 1.00 40.51 C ATOM 1085 O ALA A 70 9.654 22.909 -23.594 1.00 32.42 O ATOM 1086 CB ALA A 70 7.888 20.207 -22.916 1.00 21.52 C ATOM 0 H ALA A 70 6.020 21.440 -21.883 1.00 64.42 H new ATOM 0 HA ALA A 70 8.839 21.603 -21.604 1.00 20.41 H new ATOM 0 HB1 ALA A 70 8.818 19.890 -23.388 1.00 21.52 H new ATOM 0 HB2 ALA A 70 7.641 19.522 -22.105 1.00 21.52 H new ATOM 0 HB3 ALA A 70 7.086 20.200 -23.654 1.00 21.52 H new