USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 321 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 46 TYR OH : rot 180:sc= -1.35 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.756 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 129:sc= 1.66 USER MOD Single : A 34 ASN : amide:sc= -0.724 X(o=-0.72,f=-0.38) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc=-0.00463 K(o=-0.0046,f=-1.1) 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 14:sc= 0.0784 USER MOD Single : A 52 THR OG1 : rot -26:sc= 0.158 USER MOD Single : A 53 THR OG1 : rot 24:sc= 1.12 USER MOD Single : A 54 SER OG : rot 180:sc= -0.25 USER MOD Single : A 57 SER OG : rot 63:sc= 0.509 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -72:sc= 0.542 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 5.152 11.328 -19.194 1.00 72.25 N ATOM 409 CA TYR A 27 4.714 10.663 -17.973 1.00 24.14 C ATOM 410 C TYR A 27 4.667 9.150 -18.163 1.00 43.33 C ATOM 411 O TYR A 27 4.086 8.654 -19.127 1.00 14.25 O ATOM 412 CB TYR A 27 3.337 11.179 -17.554 1.00 3.22 C ATOM 413 CG TYR A 27 2.268 10.109 -17.538 1.00 40.32 C ATOM 414 CD1 TYR A 27 2.106 9.279 -16.437 1.00 22.04 C ATOM 415 CD2 TYR A 27 1.422 9.929 -18.625 1.00 4.21 C ATOM 416 CE1 TYR A 27 1.131 8.299 -16.418 1.00 34.11 C ATOM 417 CE2 TYR A 27 0.444 8.953 -18.615 1.00 71.54 C ATOM 418 CZ TYR A 27 0.303 8.140 -17.509 1.00 42.22 C ATOM 419 OH TYR A 27 -0.669 7.167 -17.496 1.00 30.30 O ATOM 0 HA TYR A 27 5.435 10.889 -17.187 1.00 24.14 H new ATOM 0 HB2 TYR A 27 3.411 11.622 -16.561 1.00 3.22 H new ATOM 0 HB3 TYR A 27 3.033 11.974 -18.235 1.00 3.22 H new ATOM 0 HD1 TYR A 27 2.753 9.401 -15.581 1.00 22.04 H new ATOM 0 HD2 TYR A 27 1.531 10.563 -19.493 1.00 4.21 H new ATOM 0 HE1 TYR A 27 1.019 7.662 -15.553 1.00 34.11 H new ATOM 0 HE2 TYR A 27 -0.206 8.827 -19.468 1.00 71.54 H new ATOM 0 HH TYR A 27 -1.165 7.189 -18.341 1.00 30.30 H new ATOM 429 N GLU A 28 5.282 8.425 -17.235 1.00 34.30 N ATOM 430 CA GLU A 28 5.310 6.968 -17.300 1.00 74.22 C ATOM 431 C GLU A 28 4.522 6.357 -16.145 1.00 53.14 C ATOM 432 O GLU A 28 4.961 6.348 -14.995 1.00 51.43 O ATOM 433 CB GLU A 28 6.755 6.463 -17.270 1.00 12.35 C ATOM 434 CG GLU A 28 7.190 5.787 -18.559 1.00 74.11 C ATOM 435 CD GLU A 28 6.386 4.538 -18.864 1.00 25.42 C ATOM 436 OE1 GLU A 28 6.778 3.450 -18.393 1.00 11.41 O ATOM 437 OE2 GLU A 28 5.364 4.650 -19.573 1.00 63.22 O ATOM 0 H GLU A 28 5.767 8.821 -16.430 1.00 34.30 H new ATOM 0 HA GLU A 28 4.844 6.662 -18.237 1.00 74.22 H new ATOM 0 HB2 GLU A 28 7.420 7.302 -17.067 1.00 12.35 H new ATOM 0 HB3 GLU A 28 6.868 5.760 -16.445 1.00 12.35 H new ATOM 0 HG2 GLU A 28 7.089 6.490 -19.386 1.00 74.11 H new ATOM 0 HG3 GLU A 28 8.246 5.527 -18.490 1.00 74.11 H new ATOM 444 N PRO A 29 3.327 5.833 -16.459 1.00 35.53 N ATOM 445 CA PRO A 29 2.451 5.209 -15.463 1.00 32.44 C ATOM 446 C PRO A 29 3.007 3.885 -14.949 1.00 71.53 C ATOM 447 O PRO A 29 3.365 3.006 -15.731 1.00 73.24 O ATOM 448 CB PRO A 29 1.147 4.979 -16.232 1.00 23.32 C ATOM 449 CG PRO A 29 1.561 4.886 -17.659 1.00 43.15 C ATOM 450 CD PRO A 29 2.741 5.807 -17.809 1.00 51.43 C ATOM 0 HA PRO A 29 2.335 5.831 -14.576 1.00 32.44 H new ATOM 0 HB2 PRO A 29 0.649 4.066 -15.904 1.00 23.32 H new ATOM 0 HB3 PRO A 29 0.445 5.798 -16.076 1.00 23.32 H new ATOM 0 HG2 PRO A 29 1.829 3.863 -17.922 1.00 43.15 H new ATOM 0 HG3 PRO A 29 0.748 5.183 -18.321 1.00 43.15 H new ATOM 0 HD2 PRO A 29 3.450 5.434 -18.548 1.00 51.43 H new ATOM 0 HD3 PRO A 29 2.436 6.802 -18.134 1.00 51.43 H new ATOM 458 N GLY A 30 3.076 3.749 -13.628 1.00 45.14 N ATOM 459 CA GLY A 30 3.589 2.530 -13.033 1.00 20.14 C ATOM 460 C GLY A 30 4.958 2.720 -12.410 1.00 32.30 C ATOM 461 O GLY A 30 5.708 1.759 -12.235 1.00 10.33 O ATOM 0 H GLY A 30 2.785 4.462 -12.959 1.00 45.14 H new ATOM 0 HA2 GLY A 30 2.892 2.180 -12.271 1.00 20.14 H new ATOM 0 HA3 GLY A 30 3.645 1.753 -13.795 1.00 20.14 H new ATOM 465 N LYS A 31 5.287 3.964 -12.076 1.00 13.13 N ATOM 466 CA LYS A 31 6.575 4.277 -11.469 1.00 51.25 C ATOM 467 C LYS A 31 6.422 5.343 -10.388 1.00 13.33 C ATOM 468 O LYS A 31 6.041 6.477 -10.673 1.00 24.34 O ATOM 469 CB LYS A 31 7.561 4.758 -12.538 1.00 24.14 C ATOM 470 CG LYS A 31 8.800 3.888 -12.658 1.00 23.04 C ATOM 471 CD LYS A 31 10.059 4.726 -12.792 1.00 55.34 C ATOM 472 CE LYS A 31 11.046 4.097 -13.765 1.00 20.02 C ATOM 473 NZ LYS A 31 10.707 4.411 -15.181 1.00 3.23 N ATOM 0 H LYS A 31 4.679 4.771 -12.216 1.00 13.13 H new ATOM 0 HA LYS A 31 6.962 3.369 -11.007 1.00 51.25 H new ATOM 0 HB2 LYS A 31 7.053 4.787 -13.502 1.00 24.14 H new ATOM 0 HB3 LYS A 31 7.865 5.779 -12.307 1.00 24.14 H new ATOM 0 HG2 LYS A 31 8.881 3.246 -11.781 1.00 23.04 H new ATOM 0 HG3 LYS A 31 8.704 3.234 -13.524 1.00 23.04 H new ATOM 0 HD2 LYS A 31 9.796 5.727 -13.134 1.00 55.34 H new ATOM 0 HD3 LYS A 31 10.530 4.837 -11.815 1.00 55.34 H new ATOM 0 HE2 LYS A 31 12.052 4.455 -13.544 1.00 20.02 H new ATOM 0 HE3 LYS A 31 11.055 3.016 -13.625 1.00 20.02 H new ATOM 0 HZ1 LYS A 31 11.403 3.964 -15.812 1.00 3.23 H new ATOM 0 HZ2 LYS A 31 9.758 4.047 -15.400 1.00 3.23 H new ATOM 0 HZ3 LYS A 31 10.723 5.441 -15.322 1.00 3.23 H new ATOM 487 N GLU A 32 6.722 4.967 -9.149 1.00 4.44 N ATOM 488 CA GLU A 32 6.617 5.891 -8.026 1.00 23.13 C ATOM 489 C GLU A 32 7.298 7.218 -8.347 1.00 61.23 C ATOM 490 O GLU A 32 8.403 7.246 -8.891 1.00 1.30 O ATOM 491 CB GLU A 32 7.242 5.276 -6.771 1.00 44.10 C ATOM 492 CG GLU A 32 8.761 5.274 -6.786 1.00 20.32 C ATOM 493 CD GLU A 32 9.348 4.022 -6.164 1.00 74.42 C ATOM 494 OE1 GLU A 32 8.648 3.377 -5.355 1.00 51.13 O ATOM 495 OE2 GLU A 32 10.507 3.686 -6.485 1.00 41.25 O ATOM 0 H GLU A 32 7.039 4.031 -8.898 1.00 4.44 H new ATOM 0 HA GLU A 32 5.559 6.080 -7.842 1.00 23.13 H new ATOM 0 HB2 GLU A 32 6.896 5.827 -5.896 1.00 44.10 H new ATOM 0 HB3 GLU A 32 6.887 4.251 -6.663 1.00 44.10 H new ATOM 0 HG2 GLU A 32 9.111 5.363 -7.815 1.00 20.32 H new ATOM 0 HG3 GLU A 32 9.127 6.149 -6.248 1.00 20.32 H new ATOM 502 N TYR A 33 6.631 8.316 -8.009 1.00 40.02 N ATOM 503 CA TYR A 33 7.169 9.646 -8.264 1.00 44.44 C ATOM 504 C TYR A 33 7.314 10.434 -6.966 1.00 64.04 C ATOM 505 O TYR A 33 6.326 10.872 -6.379 1.00 40.11 O ATOM 506 CB TYR A 33 6.265 10.407 -9.237 1.00 32.31 C ATOM 507 CG TYR A 33 6.317 9.877 -10.652 1.00 31.24 C ATOM 508 CD1 TYR A 33 7.451 10.045 -11.437 1.00 43.41 C ATOM 509 CD2 TYR A 33 5.232 9.207 -11.204 1.00 4.33 C ATOM 510 CE1 TYR A 33 7.501 9.564 -12.731 1.00 22.14 C ATOM 511 CE2 TYR A 33 5.274 8.720 -12.496 1.00 4.11 C ATOM 512 CZ TYR A 33 6.411 8.902 -13.256 1.00 34.23 C ATOM 513 OH TYR A 33 6.458 8.419 -14.543 1.00 73.31 O ATOM 0 H TYR A 33 5.716 8.311 -7.558 1.00 40.02 H new ATOM 0 HA TYR A 33 8.157 9.531 -8.710 1.00 44.44 H new ATOM 0 HB2 TYR A 33 5.237 10.359 -8.878 1.00 32.31 H new ATOM 0 HB3 TYR A 33 6.553 11.458 -9.241 1.00 32.31 H new ATOM 0 HD1 TYR A 33 8.308 10.560 -11.029 1.00 43.41 H new ATOM 0 HD2 TYR A 33 4.340 9.064 -10.612 1.00 4.33 H new ATOM 0 HE1 TYR A 33 8.389 9.706 -13.329 1.00 22.14 H new ATOM 0 HE2 TYR A 33 4.422 8.200 -12.909 1.00 4.11 H new ATOM 0 HH TYR A 33 6.188 7.477 -14.549 1.00 73.31 H new ATOM 523 N ASN A 34 8.555 10.611 -6.525 1.00 61.15 N ATOM 524 CA ASN A 34 8.832 11.346 -5.296 1.00 10.23 C ATOM 525 C ASN A 34 8.736 12.850 -5.528 1.00 62.13 C ATOM 526 O ASN A 34 8.572 13.304 -6.660 1.00 54.32 O ATOM 527 CB ASN A 34 10.223 10.988 -4.765 1.00 4.45 C ATOM 528 CG ASN A 34 10.563 9.525 -4.978 1.00 64.22 C ATOM 529 OD1 ASN A 34 10.318 8.688 -4.109 1.00 71.34 O ATOM 530 ND2 ASN A 34 11.131 9.213 -6.136 1.00 71.15 N ATOM 0 H ASN A 34 9.385 10.256 -7.000 1.00 61.15 H new ATOM 0 HA ASN A 34 8.084 11.062 -4.556 1.00 10.23 H new ATOM 0 HB2 ASN A 34 10.969 11.608 -5.262 1.00 4.45 H new ATOM 0 HB3 ASN A 34 10.274 11.219 -3.701 1.00 4.45 H new ATOM 0 HD21 ASN A 34 11.384 8.245 -6.336 1.00 71.15 H new ATOM 0 HD22 ASN A 34 11.315 9.941 -6.826 1.00 71.15 H new ATOM 537 N GLN A 35 8.840 13.618 -4.449 1.00 22.31 N ATOM 538 CA GLN A 35 8.764 15.072 -4.535 1.00 72.45 C ATOM 539 C GLN A 35 9.912 15.628 -5.373 1.00 20.45 C ATOM 540 O GLN A 35 11.064 15.225 -5.210 1.00 14.30 O ATOM 541 CB GLN A 35 8.792 15.689 -3.136 1.00 62.25 C ATOM 542 CG GLN A 35 10.168 15.667 -2.488 1.00 12.51 C ATOM 543 CD GLN A 35 10.182 16.336 -1.127 1.00 34.11 C ATOM 544 OE1 GLN A 35 10.683 17.451 -0.976 1.00 51.31 O ATOM 545 NE2 GLN A 35 9.634 15.656 -0.127 1.00 41.42 N ATOM 0 H GLN A 35 8.977 13.258 -3.505 1.00 22.31 H new ATOM 0 HA GLN A 35 7.824 15.334 -5.020 1.00 72.45 H new ATOM 0 HB2 GLN A 35 8.444 16.720 -3.196 1.00 62.25 H new ATOM 0 HB3 GLN A 35 8.090 15.153 -2.497 1.00 62.25 H new ATOM 0 HG2 GLN A 35 10.500 14.634 -2.385 1.00 12.51 H new ATOM 0 HG3 GLN A 35 10.882 16.168 -3.142 1.00 12.51 H new ATOM 0 HE21 GLN A 35 9.230 14.735 -0.297 1.00 41.42 H new ATOM 0 HE22 GLN A 35 9.617 16.055 0.812 1.00 41.42 H new ATOM 554 N GLY A 36 9.590 16.556 -6.269 1.00 23.42 N ATOM 555 CA GLY A 36 10.605 17.151 -7.117 1.00 54.00 C ATOM 556 C GLY A 36 10.633 16.538 -8.504 1.00 71.01 C ATOM 557 O GLY A 36 11.061 17.179 -9.464 1.00 10.21 O ATOM 0 H GLY A 36 8.644 16.906 -6.422 1.00 23.42 H new ATOM 0 HA2 GLY A 36 10.423 18.222 -7.200 1.00 54.00 H new ATOM 0 HA3 GLY A 36 11.582 17.029 -6.649 1.00 54.00 H new ATOM 561 N ASP A 37 10.180 15.295 -8.608 1.00 15.55 N ATOM 562 CA ASP A 37 10.154 14.594 -9.887 1.00 75.43 C ATOM 563 C ASP A 37 9.352 15.379 -10.921 1.00 73.52 C ATOM 564 O ASP A 37 8.247 15.841 -10.641 1.00 64.24 O ATOM 565 CB ASP A 37 9.560 13.196 -9.716 1.00 10.12 C ATOM 566 CG ASP A 37 10.454 12.282 -8.901 1.00 62.52 C ATOM 567 OD1 ASP A 37 11.370 12.796 -8.224 1.00 43.20 O ATOM 568 OD2 ASP A 37 10.240 11.053 -8.940 1.00 2.23 O ATOM 0 H ASP A 37 9.825 14.751 -7.822 1.00 15.55 H new ATOM 0 HA ASP A 37 11.180 14.502 -10.243 1.00 75.43 H new ATOM 0 HB2 ASP A 37 8.587 13.275 -9.231 1.00 10.12 H new ATOM 0 HB3 ASP A 37 9.392 12.754 -10.698 1.00 10.12 H new ATOM 573 N ILE A 38 9.918 15.524 -12.115 1.00 30.01 N ATOM 574 CA ILE A 38 9.255 16.253 -13.189 1.00 72.51 C ATOM 575 C ILE A 38 9.118 15.387 -14.437 1.00 13.30 C ATOM 576 O ILE A 38 10.040 14.657 -14.804 1.00 3.31 O ATOM 577 CB ILE A 38 10.019 17.540 -13.552 1.00 35.20 C ATOM 578 CG1 ILE A 38 10.107 18.466 -12.338 1.00 63.52 C ATOM 579 CG2 ILE A 38 9.343 18.246 -14.717 1.00 0.10 C ATOM 580 CD1 ILE A 38 11.491 19.032 -12.109 1.00 34.11 C ATOM 0 H ILE A 38 10.833 15.147 -12.362 1.00 30.01 H new ATOM 0 HA ILE A 38 8.263 16.520 -12.824 1.00 72.51 H new ATOM 0 HB ILE A 38 11.031 17.272 -13.854 1.00 35.20 H new ATOM 0 HG12 ILE A 38 9.404 19.289 -12.467 1.00 63.52 H new ATOM 0 HG13 ILE A 38 9.796 17.917 -11.449 1.00 63.52 H new ATOM 0 HG21 ILE A 38 9.894 19.154 -14.962 1.00 0.10 H new ATOM 0 HG22 ILE A 38 9.328 17.585 -15.584 1.00 0.10 H new ATOM 0 HG23 ILE A 38 8.321 18.506 -14.441 1.00 0.10 H new ATOM 0 HD11 ILE A 38 11.479 19.679 -11.232 1.00 34.11 H new ATOM 0 HD12 ILE A 38 12.196 18.216 -11.948 1.00 34.11 H new ATOM 0 HD13 ILE A 38 11.797 19.609 -12.982 1.00 34.11 H new ATOM 592 N VAL A 39 7.962 15.473 -15.087 1.00 23.44 N ATOM 593 CA VAL A 39 7.704 14.700 -16.296 1.00 73.43 C ATOM 594 C VAL A 39 6.820 15.475 -17.265 1.00 62.05 C ATOM 595 O VAL A 39 5.988 16.281 -16.852 1.00 44.40 O ATOM 596 CB VAL A 39 7.032 13.354 -15.968 1.00 3.23 C ATOM 597 CG1 VAL A 39 7.813 12.613 -14.894 1.00 11.31 C ATOM 598 CG2 VAL A 39 5.589 13.571 -15.536 1.00 14.04 C ATOM 0 H VAL A 39 7.188 16.071 -14.796 1.00 23.44 H new ATOM 0 HA VAL A 39 8.670 14.510 -16.763 1.00 73.43 H new ATOM 0 HB VAL A 39 7.030 12.740 -16.869 1.00 3.23 H new ATOM 0 HG11 VAL A 39 7.322 11.664 -14.676 1.00 11.31 H new ATOM 0 HG12 VAL A 39 8.827 12.424 -15.246 1.00 11.31 H new ATOM 0 HG13 VAL A 39 7.850 13.218 -13.988 1.00 11.31 H new ATOM 0 HG21 VAL A 39 5.129 12.610 -15.308 1.00 14.04 H new ATOM 0 HG22 VAL A 39 5.566 14.204 -14.649 1.00 14.04 H new ATOM 0 HG23 VAL A 39 5.037 14.055 -16.341 1.00 14.04 H new ATOM 608 N GLU A 40 7.006 15.224 -18.558 1.00 73.12 N ATOM 609 CA GLU A 40 6.225 15.900 -19.587 1.00 33.12 C ATOM 610 C GLU A 40 4.905 15.175 -19.830 1.00 41.43 C ATOM 611 O GLU A 40 4.815 13.957 -19.677 1.00 22.54 O ATOM 612 CB GLU A 40 7.022 15.984 -20.890 1.00 51.31 C ATOM 613 CG GLU A 40 6.233 16.574 -22.048 1.00 75.22 C ATOM 614 CD GLU A 40 7.045 16.650 -23.327 1.00 11.45 C ATOM 615 OE1 GLU A 40 8.269 16.410 -23.269 1.00 11.00 O ATOM 616 OE2 GLU A 40 6.455 16.950 -24.387 1.00 62.30 O ATOM 0 H GLU A 40 7.690 14.558 -18.917 1.00 73.12 H new ATOM 0 HA GLU A 40 6.006 16.909 -19.238 1.00 33.12 H new ATOM 0 HB2 GLU A 40 7.913 16.589 -20.723 1.00 51.31 H new ATOM 0 HB3 GLU A 40 7.361 14.985 -21.164 1.00 51.31 H new ATOM 0 HG2 GLU A 40 5.343 15.969 -22.222 1.00 75.22 H new ATOM 0 HG3 GLU A 40 5.892 17.573 -21.779 1.00 75.22 H new ATOM 623 N TYR A 41 3.882 15.933 -20.212 1.00 21.34 N ATOM 624 CA TYR A 41 2.565 15.364 -20.474 1.00 73.31 C ATOM 625 C TYR A 41 1.798 16.210 -21.484 1.00 44.35 C ATOM 626 O TYR A 41 1.466 17.365 -21.218 1.00 43.51 O ATOM 627 CB TYR A 41 1.767 15.252 -19.175 1.00 21.33 C ATOM 628 CG TYR A 41 0.492 14.452 -19.314 1.00 0.13 C ATOM 629 CD1 TYR A 41 0.522 13.065 -19.391 1.00 75.54 C ATOM 630 CD2 TYR A 41 -0.745 15.083 -19.368 1.00 31.01 C ATOM 631 CE1 TYR A 41 -0.640 12.330 -19.519 1.00 54.45 C ATOM 632 CE2 TYR A 41 -1.913 14.356 -19.495 1.00 42.42 C ATOM 633 CZ TYR A 41 -1.855 12.980 -19.571 1.00 63.11 C ATOM 634 OH TYR A 41 -3.015 12.251 -19.697 1.00 44.34 O ATOM 0 H TYR A 41 3.940 16.942 -20.347 1.00 21.34 H new ATOM 0 HA TYR A 41 2.705 14.368 -20.893 1.00 73.31 H new ATOM 0 HB2 TYR A 41 2.394 14.791 -18.412 1.00 21.33 H new ATOM 0 HB3 TYR A 41 1.521 16.254 -18.822 1.00 21.33 H new ATOM 0 HD1 TYR A 41 1.472 12.552 -19.350 1.00 75.54 H new ATOM 0 HD2 TYR A 41 -0.794 16.160 -19.310 1.00 31.01 H new ATOM 0 HE1 TYR A 41 -0.597 11.252 -19.578 1.00 54.45 H new ATOM 0 HE2 TYR A 41 -2.866 14.862 -19.535 1.00 42.42 H new ATOM 0 HH TYR A 41 -3.783 12.859 -19.718 1.00 44.34 H new ATOM 644 N ASN A 42 1.519 15.627 -22.646 1.00 64.14 N ATOM 645 CA ASN A 42 0.790 16.327 -23.698 1.00 64.01 C ATOM 646 C ASN A 42 1.475 17.644 -24.051 1.00 33.31 C ATOM 647 O ASN A 42 0.833 18.587 -24.510 1.00 15.12 O ATOM 648 CB ASN A 42 -0.651 16.592 -23.258 1.00 13.30 C ATOM 649 CG ASN A 42 -1.557 15.400 -23.502 1.00 1.00 C ATOM 650 OD1 ASN A 42 -1.088 14.293 -23.768 1.00 2.51 O ATOM 651 ND2 ASN A 42 -2.863 15.622 -23.412 1.00 2.34 N ATOM 0 H ASN A 42 1.787 14.672 -22.883 1.00 64.14 H new ATOM 0 HA ASN A 42 0.782 15.693 -24.584 1.00 64.01 H new ATOM 0 HB2 ASN A 42 -0.664 16.844 -22.198 1.00 13.30 H new ATOM 0 HB3 ASN A 42 -1.039 17.457 -23.796 1.00 13.30 H new ATOM 0 HD21 ASN A 42 -3.522 14.859 -23.566 1.00 2.34 H new ATOM 0 HD22 ASN A 42 -3.207 16.556 -23.189 1.00 2.34 H new ATOM 658 N GLY A 43 2.786 17.699 -23.833 1.00 40.13 N ATOM 659 CA GLY A 43 3.537 18.904 -24.135 1.00 30.44 C ATOM 660 C GLY A 43 3.582 19.867 -22.965 1.00 5.12 C ATOM 661 O GLY A 43 3.839 21.058 -23.141 1.00 24.24 O ATOM 0 H GLY A 43 3.340 16.932 -23.453 1.00 40.13 H new ATOM 0 HA2 GLY A 43 4.554 18.633 -24.418 1.00 30.44 H new ATOM 0 HA3 GLY A 43 3.089 19.402 -24.995 1.00 30.44 H new ATOM 665 N LYS A 44 3.329 19.353 -21.766 1.00 13.43 N ATOM 666 CA LYS A 44 3.340 20.174 -20.562 1.00 71.52 C ATOM 667 C LYS A 44 4.481 19.765 -19.635 1.00 23.11 C ATOM 668 O LYS A 44 5.280 18.887 -19.966 1.00 1.32 O ATOM 669 CB LYS A 44 2.004 20.056 -19.826 1.00 34.20 C ATOM 670 CG LYS A 44 0.838 20.671 -20.581 1.00 33.23 C ATOM 671 CD LYS A 44 -0.061 21.477 -19.658 1.00 22.42 C ATOM 672 CE LYS A 44 -1.526 21.124 -19.858 1.00 41.50 C ATOM 673 NZ LYS A 44 -2.425 22.023 -19.084 1.00 64.23 N ATOM 0 H LYS A 44 3.113 18.370 -21.603 1.00 13.43 H new ATOM 0 HA LYS A 44 3.492 21.211 -20.862 1.00 71.52 H new ATOM 0 HB2 LYS A 44 1.792 19.003 -19.642 1.00 34.20 H new ATOM 0 HB3 LYS A 44 2.091 20.539 -18.853 1.00 34.20 H new ATOM 0 HG2 LYS A 44 1.216 21.315 -21.375 1.00 33.23 H new ATOM 0 HG3 LYS A 44 0.257 19.883 -21.059 1.00 33.23 H new ATOM 0 HD2 LYS A 44 0.221 21.292 -18.621 1.00 22.42 H new ATOM 0 HD3 LYS A 44 0.086 22.541 -19.843 1.00 22.42 H new ATOM 0 HE2 LYS A 44 -1.773 21.188 -20.918 1.00 41.50 H new ATOM 0 HE3 LYS A 44 -1.695 20.091 -19.553 1.00 41.50 H new ATOM 0 HZ1 LYS A 44 -3.415 21.749 -19.248 1.00 64.23 H new ATOM 0 HZ2 LYS A 44 -2.207 21.943 -18.070 1.00 64.23 H new ATOM 0 HZ3 LYS A 44 -2.282 23.006 -19.392 1.00 64.23 H new ATOM 687 N LEU A 45 4.551 20.404 -18.473 1.00 30.21 N ATOM 688 CA LEU A 45 5.592 20.106 -17.496 1.00 74.41 C ATOM 689 C LEU A 45 5.054 20.213 -16.074 1.00 44.31 C ATOM 690 O LEU A 45 4.707 21.300 -15.611 1.00 2.21 O ATOM 691 CB LEU A 45 6.778 21.057 -17.678 1.00 14.53 C ATOM 692 CG LEU A 45 7.738 20.721 -18.819 1.00 60.01 C ATOM 693 CD1 LEU A 45 8.850 21.755 -18.903 1.00 63.31 C ATOM 694 CD2 LEU A 45 8.318 19.325 -18.636 1.00 4.21 C ATOM 0 H LEU A 45 3.898 21.133 -18.184 1.00 30.21 H new ATOM 0 HA LEU A 45 5.926 19.082 -17.661 1.00 74.41 H new ATOM 0 HB2 LEU A 45 6.390 22.063 -17.840 1.00 14.53 H new ATOM 0 HB3 LEU A 45 7.345 21.081 -16.748 1.00 14.53 H new ATOM 0 HG LEU A 45 7.180 20.741 -19.755 1.00 60.01 H new ATOM 0 HD11 LEU A 45 9.524 21.499 -19.721 1.00 63.31 H new ATOM 0 HD12 LEU A 45 8.418 22.740 -19.083 1.00 63.31 H new ATOM 0 HD13 LEU A 45 9.406 21.768 -17.966 1.00 63.31 H new ATOM 0 HD21 LEU A 45 8.999 19.103 -19.458 1.00 4.21 H new ATOM 0 HD22 LEU A 45 8.861 19.277 -17.692 1.00 4.21 H new ATOM 0 HD23 LEU A 45 7.510 18.594 -18.627 1.00 4.21 H new ATOM 706 N TYR A 46 4.988 19.080 -15.384 1.00 50.13 N ATOM 707 CA TYR A 46 4.490 19.047 -14.014 1.00 70.53 C ATOM 708 C TYR A 46 5.566 18.541 -13.057 1.00 24.43 C ATOM 709 O TYR A 46 6.498 17.846 -13.461 1.00 14.41 O ATOM 710 CB TYR A 46 3.249 18.157 -13.920 1.00 72.35 C ATOM 711 CG TYR A 46 2.124 18.590 -14.833 1.00 32.41 C ATOM 712 CD1 TYR A 46 2.059 18.146 -16.148 1.00 70.31 C ATOM 713 CD2 TYR A 46 1.126 19.443 -14.379 1.00 0.45 C ATOM 714 CE1 TYR A 46 1.033 18.540 -16.985 1.00 11.12 C ATOM 715 CE2 TYR A 46 0.094 19.840 -15.208 1.00 63.33 C ATOM 716 CZ TYR A 46 0.053 19.386 -16.511 1.00 23.03 C ATOM 717 OH TYR A 46 -0.971 19.780 -17.340 1.00 42.23 O ATOM 0 H TYR A 46 5.273 18.172 -15.751 1.00 50.13 H new ATOM 0 HA TYR A 46 4.221 20.064 -13.727 1.00 70.53 H new ATOM 0 HB2 TYR A 46 3.528 17.132 -14.162 1.00 72.35 H new ATOM 0 HB3 TYR A 46 2.890 18.155 -12.891 1.00 72.35 H new ATOM 0 HD1 TYR A 46 2.824 17.481 -16.522 1.00 70.31 H new ATOM 0 HD2 TYR A 46 1.157 19.802 -13.361 1.00 0.45 H new ATOM 0 HE1 TYR A 46 0.999 18.187 -18.005 1.00 11.12 H new ATOM 0 HE2 TYR A 46 -0.676 20.501 -14.839 1.00 63.33 H new ATOM 0 HH TYR A 46 -1.577 20.375 -16.851 1.00 42.23 H new ATOM 727 N LYS A 47 5.428 18.897 -11.783 1.00 75.30 N ATOM 728 CA LYS A 47 6.385 18.479 -10.765 1.00 70.43 C ATOM 729 C LYS A 47 5.667 17.963 -9.523 1.00 73.30 C ATOM 730 O LYS A 47 4.890 18.685 -8.898 1.00 62.23 O ATOM 731 CB LYS A 47 7.302 19.645 -10.390 1.00 22.50 C ATOM 732 CG LYS A 47 8.184 19.363 -9.185 1.00 23.05 C ATOM 733 CD LYS A 47 9.518 20.083 -9.288 1.00 3.33 C ATOM 734 CE LYS A 47 9.619 21.215 -8.277 1.00 74.42 C ATOM 735 NZ LYS A 47 10.801 22.084 -8.535 1.00 34.44 N ATOM 0 H LYS A 47 4.663 19.473 -11.432 1.00 75.30 H new ATOM 0 HA LYS A 47 6.987 17.669 -11.177 1.00 70.43 H new ATOM 0 HB2 LYS A 47 7.935 19.888 -11.244 1.00 22.50 H new ATOM 0 HB3 LYS A 47 6.692 20.525 -10.185 1.00 22.50 H new ATOM 0 HG2 LYS A 47 7.670 19.676 -8.276 1.00 23.05 H new ATOM 0 HG3 LYS A 47 8.355 18.290 -9.101 1.00 23.05 H new ATOM 0 HD2 LYS A 47 10.329 19.374 -9.124 1.00 3.33 H new ATOM 0 HD3 LYS A 47 9.641 20.481 -10.295 1.00 3.33 H new ATOM 0 HE2 LYS A 47 8.711 21.817 -8.313 1.00 74.42 H new ATOM 0 HE3 LYS A 47 9.686 20.799 -7.272 1.00 74.42 H new ATOM 0 HZ1 LYS A 47 10.835 22.843 -7.825 1.00 34.44 H new ATOM 0 HZ2 LYS A 47 11.670 21.515 -8.475 1.00 34.44 H new ATOM 0 HZ3 LYS A 47 10.725 22.501 -9.485 1.00 34.44 H new ATOM 749 N ALA A 48 5.933 16.710 -9.168 1.00 53.53 N ATOM 750 CA ALA A 48 5.315 16.099 -7.998 1.00 54.03 C ATOM 751 C ALA A 48 5.674 16.861 -6.727 1.00 35.03 C ATOM 752 O ALA A 48 6.840 16.920 -6.335 1.00 44.42 O ATOM 753 CB ALA A 48 5.736 14.642 -7.880 1.00 31.10 C ATOM 0 H ALA A 48 6.573 16.098 -9.675 1.00 53.53 H new ATOM 0 HA ALA A 48 4.233 16.144 -8.123 1.00 54.03 H new ATOM 0 HB1 ALA A 48 5.267 14.198 -7.002 1.00 31.10 H new ATOM 0 HB2 ALA A 48 5.423 14.099 -8.772 1.00 31.10 H new ATOM 0 HB3 ALA A 48 6.820 14.583 -7.781 1.00 31.10 H new ATOM 759 N LYS A 49 4.666 17.443 -6.088 1.00 0.24 N ATOM 760 CA LYS A 49 4.873 18.201 -4.860 1.00 63.44 C ATOM 761 C LYS A 49 5.397 17.300 -3.746 1.00 63.31 C ATOM 762 O LYS A 49 6.374 17.631 -3.073 1.00 41.14 O ATOM 763 CB LYS A 49 3.568 18.868 -4.419 1.00 12.14 C ATOM 764 CG LYS A 49 3.028 19.870 -5.424 1.00 15.43 C ATOM 765 CD LYS A 49 1.627 20.329 -5.055 1.00 50.40 C ATOM 766 CE LYS A 49 1.308 21.687 -5.661 1.00 74.45 C ATOM 767 NZ LYS A 49 0.531 22.544 -4.724 1.00 22.54 N ATOM 0 H LYS A 49 3.696 17.404 -6.401 1.00 0.24 H new ATOM 0 HA LYS A 49 5.617 18.972 -5.061 1.00 63.44 H new ATOM 0 HB2 LYS A 49 2.816 18.098 -4.247 1.00 12.14 H new ATOM 0 HB3 LYS A 49 3.731 19.373 -3.467 1.00 12.14 H new ATOM 0 HG2 LYS A 49 3.693 20.732 -5.473 1.00 15.43 H new ATOM 0 HG3 LYS A 49 3.015 19.420 -6.417 1.00 15.43 H new ATOM 0 HD2 LYS A 49 0.899 19.595 -5.401 1.00 50.40 H new ATOM 0 HD3 LYS A 49 1.534 20.383 -3.970 1.00 50.40 H new ATOM 0 HE2 LYS A 49 2.236 22.192 -5.930 1.00 74.45 H new ATOM 0 HE3 LYS A 49 0.741 21.550 -6.582 1.00 74.45 H new ATOM 0 HZ1 LYS A 49 0.334 23.460 -5.174 1.00 22.54 H new ATOM 0 HZ2 LYS A 49 -0.366 22.074 -4.487 1.00 22.54 H new ATOM 0 HZ3 LYS A 49 1.082 22.697 -3.855 1.00 22.54 H new ATOM 781 N TYR A 50 4.743 16.160 -3.557 1.00 55.00 N ATOM 782 CA TYR A 50 5.143 15.211 -2.525 1.00 30.24 C ATOM 783 C TYR A 50 4.993 13.775 -3.016 1.00 13.24 C ATOM 784 O TYR A 50 4.481 13.532 -4.109 1.00 73.22 O ATOM 785 CB TYR A 50 4.307 15.419 -1.260 1.00 51.25 C ATOM 786 CG TYR A 50 2.907 14.855 -1.360 1.00 71.41 C ATOM 787 CD1 TYR A 50 2.001 15.352 -2.289 1.00 72.53 C ATOM 788 CD2 TYR A 50 2.490 13.825 -0.525 1.00 64.53 C ATOM 789 CE1 TYR A 50 0.722 14.840 -2.384 1.00 22.43 C ATOM 790 CE2 TYR A 50 1.214 13.307 -0.614 1.00 24.43 C ATOM 791 CZ TYR A 50 0.333 13.818 -1.544 1.00 15.12 C ATOM 792 OH TYR A 50 -0.941 13.304 -1.634 1.00 70.13 O ATOM 0 H TYR A 50 3.933 15.870 -4.105 1.00 55.00 H new ATOM 0 HA TYR A 50 6.193 15.388 -2.293 1.00 30.24 H new ATOM 0 HB2 TYR A 50 4.818 14.954 -0.417 1.00 51.25 H new ATOM 0 HB3 TYR A 50 4.245 16.486 -1.047 1.00 51.25 H new ATOM 0 HD1 TYR A 50 2.302 16.153 -2.948 1.00 72.53 H new ATOM 0 HD2 TYR A 50 3.176 13.423 0.206 1.00 64.53 H new ATOM 0 HE1 TYR A 50 0.030 15.238 -3.112 1.00 22.43 H new ATOM 0 HE2 TYR A 50 0.907 12.505 0.041 1.00 24.43 H new ATOM 0 HH TYR A 50 -1.358 13.607 -2.468 1.00 70.13 H new ATOM 802 N TRP A 51 5.442 12.827 -2.200 1.00 40.41 N ATOM 803 CA TRP A 51 5.358 11.414 -2.552 1.00 24.11 C ATOM 804 C TRP A 51 3.951 11.052 -3.017 1.00 33.34 C ATOM 805 O TRP A 51 3.000 11.084 -2.234 1.00 15.31 O ATOM 806 CB TRP A 51 5.752 10.547 -1.356 1.00 21.54 C ATOM 807 CG TRP A 51 6.492 9.302 -1.743 1.00 35.22 C ATOM 808 CD1 TRP A 51 7.784 9.218 -2.179 1.00 32.10 C ATOM 809 CD2 TRP A 51 5.983 7.964 -1.732 1.00 50.24 C ATOM 810 NE1 TRP A 51 8.108 7.909 -2.439 1.00 11.21 N ATOM 811 CE2 TRP A 51 7.021 7.119 -2.172 1.00 41.43 C ATOM 812 CE3 TRP A 51 4.752 7.396 -1.392 1.00 72.03 C ATOM 813 CZ2 TRP A 51 6.863 5.740 -2.281 1.00 51.24 C ATOM 814 CZ3 TRP A 51 4.596 6.028 -1.501 1.00 32.45 C ATOM 815 CH2 TRP A 51 5.647 5.212 -1.942 1.00 31.42 C ATOM 0 H TRP A 51 5.867 13.011 -1.291 1.00 40.41 H new ATOM 0 HA TRP A 51 6.051 11.226 -3.372 1.00 24.11 H new ATOM 0 HB2 TRP A 51 6.373 11.134 -0.679 1.00 21.54 H new ATOM 0 HB3 TRP A 51 4.853 10.270 -0.805 1.00 21.54 H new ATOM 0 HD1 TRP A 51 8.452 10.058 -2.301 1.00 32.10 H new ATOM 0 HE1 TRP A 51 9.012 7.578 -2.776 1.00 11.21 H new ATOM 0 HE3 TRP A 51 3.937 8.016 -1.050 1.00 72.03 H new ATOM 0 HZ2 TRP A 51 7.671 5.110 -2.621 1.00 51.24 H new ATOM 0 HZ3 TRP A 51 3.648 5.579 -1.242 1.00 32.45 H new ATOM 0 HH2 TRP A 51 5.494 4.145 -2.016 1.00 31.42 H new ATOM 826 N THR A 52 3.826 10.706 -4.294 1.00 25.04 N ATOM 827 CA THR A 52 2.535 10.338 -4.863 1.00 44.14 C ATOM 828 C THR A 52 2.708 9.555 -6.159 1.00 22.43 C ATOM 829 O THR A 52 3.649 9.791 -6.918 1.00 41.03 O ATOM 830 CB THR A 52 1.668 11.581 -5.140 1.00 24.13 C ATOM 831 OG1 THR A 52 1.624 12.417 -3.977 1.00 74.15 O ATOM 832 CG2 THR A 52 0.255 11.179 -5.534 1.00 62.02 C ATOM 0 H THR A 52 4.603 10.673 -4.954 1.00 25.04 H new ATOM 0 HA THR A 52 2.033 9.710 -4.127 1.00 44.14 H new ATOM 0 HB THR A 52 2.116 12.132 -5.967 1.00 24.13 H new ATOM 0 HG1 THR A 52 1.767 11.871 -3.176 1.00 74.15 H new ATOM 0 HG21 THR A 52 -0.338 12.074 -5.724 1.00 62.02 H new ATOM 0 HG22 THR A 52 0.289 10.567 -6.435 1.00 62.02 H new ATOM 0 HG23 THR A 52 -0.200 10.608 -4.725 1.00 62.02 H new ATOM 840 N THR A 53 1.794 8.622 -6.408 1.00 73.25 N ATOM 841 CA THR A 53 1.847 7.804 -7.613 1.00 20.54 C ATOM 842 C THR A 53 0.535 7.877 -8.385 1.00 4.30 C ATOM 843 O THR A 53 -0.477 7.316 -7.963 1.00 24.12 O ATOM 844 CB THR A 53 2.151 6.332 -7.279 1.00 14.02 C ATOM 845 OG1 THR A 53 1.048 5.751 -6.574 1.00 52.11 O ATOM 846 CG2 THR A 53 3.414 6.217 -6.438 1.00 22.33 C ATOM 0 H THR A 53 1.009 8.414 -5.791 1.00 73.25 H new ATOM 0 HA THR A 53 2.652 8.203 -8.231 1.00 20.54 H new ATOM 0 HB THR A 53 2.307 5.795 -8.215 1.00 14.02 H new ATOM 0 HG1 THR A 53 0.228 6.243 -6.787 1.00 52.11 H new ATOM 0 HG21 THR A 53 3.608 5.168 -6.215 1.00 22.33 H new ATOM 0 HG22 THR A 53 4.257 6.633 -6.989 1.00 22.33 H new ATOM 0 HG23 THR A 53 3.282 6.768 -5.507 1.00 22.33 H new ATOM 854 N SER A 54 0.558 8.571 -9.518 1.00 0.35 N ATOM 855 CA SER A 54 -0.632 8.720 -10.348 1.00 21.22 C ATOM 856 C SER A 54 -0.359 9.647 -11.528 1.00 64.41 C ATOM 857 O SER A 54 0.493 10.535 -11.469 1.00 35.41 O ATOM 858 CB SER A 54 -1.795 9.263 -9.516 1.00 54.53 C ATOM 859 OG SER A 54 -2.888 8.361 -9.518 1.00 43.20 O ATOM 0 H SER A 54 1.388 9.039 -9.883 1.00 0.35 H new ATOM 0 HA SER A 54 -0.900 7.737 -10.736 1.00 21.22 H new ATOM 0 HB2 SER A 54 -1.464 9.436 -8.492 1.00 54.53 H new ATOM 0 HB3 SER A 54 -2.113 10.226 -9.915 1.00 54.53 H new ATOM 0 HG SER A 54 -3.618 8.730 -8.978 1.00 43.20 H new ATOM 865 N PRO A 55 -1.099 9.440 -12.628 1.00 22.25 N ATOM 866 CA PRO A 55 -0.956 10.246 -13.843 1.00 24.33 C ATOM 867 C PRO A 55 -1.461 11.673 -13.653 1.00 51.15 C ATOM 868 O PRO A 55 -2.311 11.950 -12.808 1.00 32.22 O ATOM 869 CB PRO A 55 -1.820 9.505 -14.865 1.00 31.11 C ATOM 870 CG PRO A 55 -2.827 8.772 -14.049 1.00 4.33 C ATOM 871 CD PRO A 55 -2.133 8.400 -12.768 1.00 61.32 C ATOM 0 HA PRO A 55 0.087 10.350 -14.143 1.00 24.33 H new ATOM 0 HB2 PRO A 55 -2.299 10.199 -15.555 1.00 31.11 H new ATOM 0 HB3 PRO A 55 -1.222 8.819 -15.466 1.00 31.11 H new ATOM 0 HG2 PRO A 55 -3.699 9.396 -13.853 1.00 4.33 H new ATOM 0 HG3 PRO A 55 -3.182 7.884 -14.573 1.00 4.33 H new ATOM 0 HD2 PRO A 55 -2.821 8.401 -11.923 1.00 61.32 H new ATOM 0 HD3 PRO A 55 -1.696 7.403 -12.822 1.00 61.32 H new ATOM 879 N PRO A 56 -0.926 12.602 -14.460 1.00 22.22 N ATOM 880 CA PRO A 56 -1.309 14.016 -14.401 1.00 71.30 C ATOM 881 C PRO A 56 -2.729 14.254 -14.906 1.00 72.50 C ATOM 882 O PRO A 56 -3.118 13.742 -15.955 1.00 1.44 O ATOM 883 CB PRO A 56 -0.293 14.697 -15.322 1.00 2.43 C ATOM 884 CG PRO A 56 0.134 13.631 -16.270 1.00 14.45 C ATOM 885 CD PRO A 56 0.092 12.344 -15.491 1.00 52.03 C ATOM 0 HA PRO A 56 -1.303 14.398 -13.380 1.00 71.30 H new ATOM 0 HB2 PRO A 56 -0.740 15.540 -15.849 1.00 2.43 H new ATOM 0 HB3 PRO A 56 0.554 15.087 -14.757 1.00 2.43 H new ATOM 0 HG2 PRO A 56 -0.530 13.587 -17.133 1.00 14.45 H new ATOM 0 HG3 PRO A 56 1.137 13.825 -16.650 1.00 14.45 H new ATOM 0 HD2 PRO A 56 -0.182 11.500 -16.124 1.00 52.03 H new ATOM 0 HD3 PRO A 56 1.061 12.110 -15.049 1.00 52.03 H new ATOM 893 N SER A 57 -3.497 15.034 -14.151 1.00 71.33 N ATOM 894 CA SER A 57 -4.875 15.336 -14.520 1.00 71.25 C ATOM 895 C SER A 57 -5.557 16.165 -13.437 1.00 62.00 C ATOM 896 O SER A 57 -5.752 17.372 -13.593 1.00 32.04 O ATOM 897 CB SER A 57 -5.657 14.043 -14.758 1.00 71.05 C ATOM 898 OG SER A 57 -5.883 13.831 -16.141 1.00 14.21 O ATOM 0 H SER A 57 -3.188 15.468 -13.281 1.00 71.33 H new ATOM 0 HA SER A 57 -4.860 15.917 -15.442 1.00 71.25 H new ATOM 0 HB2 SER A 57 -5.106 13.199 -14.343 1.00 71.05 H new ATOM 0 HB3 SER A 57 -6.611 14.090 -14.233 1.00 71.05 H new ATOM 0 HG SER A 57 -5.024 13.722 -16.600 1.00 14.21 H new ATOM 904 N ASP A 58 -5.920 15.510 -12.340 1.00 72.20 N ATOM 905 CA ASP A 58 -6.580 16.185 -11.229 1.00 43.14 C ATOM 906 C ASP A 58 -5.934 15.806 -9.900 1.00 62.54 C ATOM 907 O ASP A 58 -6.092 14.684 -9.421 1.00 30.35 O ATOM 908 CB ASP A 58 -8.069 15.836 -11.205 1.00 30.54 C ATOM 909 CG ASP A 58 -8.920 16.969 -10.665 1.00 14.53 C ATOM 910 OD1 ASP A 58 -8.350 17.917 -10.089 1.00 21.32 O ATOM 911 OD2 ASP A 58 -10.159 16.905 -10.817 1.00 54.42 O ATOM 0 H ASP A 58 -5.768 14.512 -12.196 1.00 72.20 H new ATOM 0 HA ASP A 58 -6.469 17.260 -11.372 1.00 43.14 H new ATOM 0 HB2 ASP A 58 -8.397 15.588 -12.214 1.00 30.54 H new ATOM 0 HB3 ASP A 58 -8.221 14.947 -10.593 1.00 30.54 H new ATOM 916 N ASP A 59 -5.205 16.748 -9.313 1.00 24.14 N ATOM 917 CA ASP A 59 -4.534 16.513 -8.038 1.00 50.52 C ATOM 918 C ASP A 59 -5.194 17.314 -6.921 1.00 45.13 C ATOM 919 O ASP A 59 -4.740 18.396 -6.548 1.00 2.34 O ATOM 920 CB ASP A 59 -3.054 16.881 -8.142 1.00 64.34 C ATOM 921 CG ASP A 59 -2.542 16.827 -9.569 1.00 21.44 C ATOM 922 OD1 ASP A 59 -2.382 15.707 -10.098 1.00 75.43 O ATOM 923 OD2 ASP A 59 -2.302 17.902 -10.154 1.00 43.11 O ATOM 0 H ASP A 59 -5.063 17.682 -9.699 1.00 24.14 H new ATOM 0 HA ASP A 59 -4.621 15.453 -7.799 1.00 50.52 H new ATOM 0 HB2 ASP A 59 -2.903 17.884 -7.743 1.00 64.34 H new ATOM 0 HB3 ASP A 59 -2.469 16.200 -7.523 1.00 64.34 H new ATOM 928 N PRO A 60 -6.293 16.773 -6.373 1.00 52.01 N ATOM 929 CA PRO A 60 -7.039 17.421 -5.291 1.00 21.11 C ATOM 930 C PRO A 60 -6.266 17.426 -3.976 1.00 53.22 C ATOM 931 O PRO A 60 -6.658 18.090 -3.016 1.00 43.21 O ATOM 932 CB PRO A 60 -8.300 16.563 -5.166 1.00 4.51 C ATOM 933 CG PRO A 60 -7.901 15.225 -5.687 1.00 45.21 C ATOM 934 CD PRO A 60 -6.890 15.487 -6.768 1.00 54.34 C ATOM 0 HA PRO A 60 -7.240 18.470 -5.507 1.00 21.11 H new ATOM 0 HB2 PRO A 60 -8.635 16.501 -4.131 1.00 4.51 H new ATOM 0 HB3 PRO A 60 -9.124 16.983 -5.743 1.00 4.51 H new ATOM 0 HG2 PRO A 60 -7.475 14.609 -4.895 1.00 45.21 H new ATOM 0 HG3 PRO A 60 -8.763 14.687 -6.081 1.00 45.21 H new ATOM 0 HD2 PRO A 60 -6.142 14.696 -6.819 1.00 54.34 H new ATOM 0 HD3 PRO A 60 -7.359 15.546 -7.750 1.00 54.34 H new ATOM 942 N TYR A 61 -5.166 16.681 -3.939 1.00 44.52 N ATOM 943 CA TYR A 61 -4.340 16.598 -2.740 1.00 43.34 C ATOM 944 C TYR A 61 -2.981 17.252 -2.970 1.00 41.04 C ATOM 945 O TYR A 61 -2.051 17.069 -2.186 1.00 11.02 O ATOM 946 CB TYR A 61 -4.152 15.138 -2.325 1.00 10.31 C ATOM 947 CG TYR A 61 -4.263 14.163 -3.475 1.00 54.14 C ATOM 948 CD1 TYR A 61 -3.179 13.914 -4.308 1.00 41.35 C ATOM 949 CD2 TYR A 61 -5.452 13.490 -3.729 1.00 53.00 C ATOM 950 CE1 TYR A 61 -3.275 13.024 -5.360 1.00 41.54 C ATOM 951 CE2 TYR A 61 -5.557 12.597 -4.778 1.00 44.43 C ATOM 952 CZ TYR A 61 -4.467 12.368 -5.591 1.00 62.32 C ATOM 953 OH TYR A 61 -4.567 11.481 -6.638 1.00 4.12 O ATOM 0 H TYR A 61 -4.826 16.127 -4.725 1.00 44.52 H new ATOM 0 HA TYR A 61 -4.850 17.133 -1.939 1.00 43.34 H new ATOM 0 HB2 TYR A 61 -3.174 15.025 -1.857 1.00 10.31 H new ATOM 0 HB3 TYR A 61 -4.897 14.884 -1.571 1.00 10.31 H new ATOM 0 HD1 TYR A 61 -2.245 14.426 -4.130 1.00 41.35 H new ATOM 0 HD2 TYR A 61 -6.308 13.668 -3.096 1.00 53.00 H new ATOM 0 HE1 TYR A 61 -2.423 12.843 -5.998 1.00 41.54 H new ATOM 0 HE2 TYR A 61 -6.488 12.081 -4.960 1.00 44.43 H new ATOM 0 HH TYR A 61 -5.471 11.104 -6.662 1.00 4.12 H new ATOM 963 N GLY A 62 -2.875 18.018 -4.052 1.00 22.43 N ATOM 964 CA GLY A 62 -1.627 18.690 -4.366 1.00 53.20 C ATOM 965 C GLY A 62 -0.486 17.717 -4.589 1.00 14.31 C ATOM 966 O GLY A 62 0.583 17.856 -3.996 1.00 64.13 O ATOM 0 H GLY A 62 -3.631 18.185 -4.716 1.00 22.43 H new ATOM 0 HA2 GLY A 62 -1.761 19.300 -5.260 1.00 53.20 H new ATOM 0 HA3 GLY A 62 -1.368 19.369 -3.553 1.00 53.20 H new ATOM 970 N SER A 63 -0.714 16.728 -5.448 1.00 15.03 N ATOM 971 CA SER A 63 0.302 15.724 -5.744 1.00 0.21 C ATOM 972 C SER A 63 1.207 16.188 -6.881 1.00 60.31 C ATOM 973 O SER A 63 2.302 15.658 -7.072 1.00 34.02 O ATOM 974 CB SER A 63 -0.357 14.393 -6.112 1.00 21.51 C ATOM 975 OG SER A 63 0.273 13.806 -7.237 1.00 72.22 O ATOM 0 H SER A 63 -1.592 16.601 -5.951 1.00 15.03 H new ATOM 0 HA SER A 63 0.911 15.584 -4.851 1.00 0.21 H new ATOM 0 HB2 SER A 63 -0.303 13.710 -5.264 1.00 21.51 H new ATOM 0 HB3 SER A 63 -1.414 14.554 -6.326 1.00 21.51 H new ATOM 0 HG SER A 63 0.046 14.316 -8.042 1.00 72.22 H new ATOM 981 N TRP A 64 0.743 17.179 -7.633 1.00 21.24 N ATOM 982 CA TRP A 64 1.510 17.715 -8.751 1.00 33.11 C ATOM 983 C TRP A 64 1.487 19.240 -8.746 1.00 13.42 C ATOM 984 O TRP A 64 0.626 19.853 -8.119 1.00 24.14 O ATOM 985 CB TRP A 64 0.955 17.188 -10.076 1.00 22.40 C ATOM 986 CG TRP A 64 1.382 15.783 -10.381 1.00 25.14 C ATOM 987 CD1 TRP A 64 0.638 14.649 -10.222 1.00 50.42 C ATOM 988 CD2 TRP A 64 2.651 15.366 -10.894 1.00 10.22 C ATOM 989 NE1 TRP A 64 1.369 13.550 -10.607 1.00 44.50 N ATOM 990 CE2 TRP A 64 2.606 13.963 -11.024 1.00 41.31 C ATOM 991 CE3 TRP A 64 3.819 16.038 -11.260 1.00 23.41 C ATOM 992 CZ2 TRP A 64 3.686 13.225 -11.503 1.00 24.12 C ATOM 993 CZ3 TRP A 64 4.891 15.305 -11.733 1.00 43.51 C ATOM 994 CH2 TRP A 64 4.817 13.911 -11.852 1.00 33.34 C ATOM 0 H TRP A 64 -0.161 17.628 -7.489 1.00 21.24 H new ATOM 0 HA TRP A 64 2.543 17.386 -8.641 1.00 33.11 H new ATOM 0 HB2 TRP A 64 -0.134 17.232 -10.049 1.00 22.40 H new ATOM 0 HB3 TRP A 64 1.280 17.843 -10.884 1.00 22.40 H new ATOM 0 HD1 TRP A 64 -0.375 14.620 -9.849 1.00 50.42 H new ATOM 0 HE1 TRP A 64 1.043 12.584 -10.585 1.00 44.50 H new ATOM 0 HE3 TRP A 64 3.884 17.113 -11.175 1.00 23.41 H new ATOM 0 HZ2 TRP A 64 3.632 12.150 -11.595 1.00 24.12 H new ATOM 0 HZ3 TRP A 64 5.800 15.815 -12.015 1.00 43.51 H new ATOM 0 HH2 TRP A 64 5.671 13.366 -12.227 1.00 33.34 H new ATOM 1005 N GLU A 65 2.439 19.843 -9.451 1.00 61.04 N ATOM 1006 CA GLU A 65 2.526 21.297 -9.527 1.00 23.31 C ATOM 1007 C GLU A 65 3.001 21.743 -10.906 1.00 52.22 C ATOM 1008 O GLU A 65 4.137 21.475 -11.301 1.00 0.53 O ATOM 1009 CB GLU A 65 3.475 21.830 -8.452 1.00 22.51 C ATOM 1010 CG GLU A 65 3.492 23.346 -8.352 1.00 31.30 C ATOM 1011 CD GLU A 65 4.589 23.858 -7.439 1.00 22.32 C ATOM 1012 OE1 GLU A 65 5.720 23.334 -7.518 1.00 53.33 O ATOM 1013 OE2 GLU A 65 4.317 24.783 -6.644 1.00 32.01 O ATOM 0 H GLU A 65 3.160 19.348 -9.977 1.00 61.04 H new ATOM 0 HA GLU A 65 1.529 21.704 -9.356 1.00 23.31 H new ATOM 0 HB2 GLU A 65 3.187 21.414 -7.487 1.00 22.51 H new ATOM 0 HB3 GLU A 65 4.484 21.477 -8.663 1.00 22.51 H new ATOM 0 HG2 GLU A 65 3.625 23.771 -9.347 1.00 31.30 H new ATOM 0 HG3 GLU A 65 2.527 23.693 -7.984 1.00 31.30 H new ATOM 1020 N TYR A 66 2.124 22.423 -11.636 1.00 52.13 N ATOM 1021 CA TYR A 66 2.452 22.903 -12.974 1.00 44.32 C ATOM 1022 C TYR A 66 3.514 23.997 -12.915 1.00 3.54 C ATOM 1023 O TYR A 66 3.263 25.097 -12.419 1.00 13.24 O ATOM 1024 CB TYR A 66 1.197 23.433 -13.670 1.00 3.32 C ATOM 1025 CG TYR A 66 1.491 24.275 -14.890 1.00 44.55 C ATOM 1026 CD1 TYR A 66 1.679 25.647 -14.782 1.00 72.45 C ATOM 1027 CD2 TYR A 66 1.580 23.699 -16.151 1.00 11.22 C ATOM 1028 CE1 TYR A 66 1.948 26.422 -15.894 1.00 53.21 C ATOM 1029 CE2 TYR A 66 1.849 24.465 -17.269 1.00 34.22 C ATOM 1030 CZ TYR A 66 2.032 25.826 -17.135 1.00 40.22 C ATOM 1031 OH TYR A 66 2.299 26.592 -18.247 1.00 71.31 O ATOM 0 H TYR A 66 1.181 22.654 -11.324 1.00 52.13 H new ATOM 0 HA TYR A 66 2.851 22.065 -13.546 1.00 44.32 H new ATOM 0 HB2 TYR A 66 0.571 22.590 -13.963 1.00 3.32 H new ATOM 0 HB3 TYR A 66 0.621 24.026 -12.960 1.00 3.32 H new ATOM 0 HD1 TYR A 66 1.614 26.116 -13.812 1.00 72.45 H new ATOM 0 HD2 TYR A 66 1.436 22.634 -16.259 1.00 11.22 H new ATOM 0 HE1 TYR A 66 2.092 27.488 -15.792 1.00 53.21 H new ATOM 0 HE2 TYR A 66 1.916 24.001 -18.242 1.00 34.22 H new ATOM 0 HH TYR A 66 2.325 26.018 -19.041 1.00 71.31 H new ATOM 1041 N LEU A 67 4.701 23.687 -13.425 1.00 3.01 N ATOM 1042 CA LEU A 67 5.802 24.643 -13.432 1.00 60.54 C ATOM 1043 C LEU A 67 5.977 25.262 -14.815 1.00 64.12 C ATOM 1044 O LEU A 67 6.730 26.221 -14.986 1.00 1.23 O ATOM 1045 CB LEU A 67 7.100 23.958 -13.000 1.00 61.21 C ATOM 1046 CG LEU A 67 6.995 23.014 -11.802 1.00 21.41 C ATOM 1047 CD1 LEU A 67 8.364 22.466 -11.431 1.00 55.14 C ATOM 1048 CD2 LEU A 67 6.367 23.729 -10.614 1.00 4.02 C ATOM 0 H LEU A 67 4.925 22.782 -13.839 1.00 3.01 H new ATOM 0 HA LEU A 67 5.565 25.438 -12.726 1.00 60.54 H new ATOM 0 HB2 LEU A 67 7.489 23.394 -13.848 1.00 61.21 H new ATOM 0 HB3 LEU A 67 7.834 24.729 -12.766 1.00 61.21 H new ATOM 0 HG LEU A 67 6.354 22.177 -12.079 1.00 21.41 H new ATOM 0 HD11 LEU A 67 8.268 21.796 -10.576 1.00 55.14 H new ATOM 0 HD12 LEU A 67 8.778 21.918 -12.277 1.00 55.14 H new ATOM 0 HD13 LEU A 67 9.028 23.291 -11.173 1.00 55.14 H new ATOM 0 HD21 LEU A 67 6.300 23.042 -9.770 1.00 4.02 H new ATOM 0 HD22 LEU A 67 6.983 24.585 -10.337 1.00 4.02 H new ATOM 0 HD23 LEU A 67 5.368 24.072 -10.883 1.00 4.02 H new ATOM 1060 N GLY A 68 5.274 24.710 -15.798 1.00 54.14 N ATOM 1061 CA GLY A 68 5.364 25.223 -17.153 1.00 0.34 C ATOM 1062 C GLY A 68 4.970 24.190 -18.191 1.00 42.21 C ATOM 1063 O GLY A 68 4.372 23.167 -17.861 1.00 42.43 O ATOM 0 H GLY A 68 4.644 23.917 -15.681 1.00 54.14 H new ATOM 0 HA2 GLY A 68 4.719 26.097 -17.251 1.00 0.34 H new ATOM 0 HA3 GLY A 68 6.384 25.556 -17.345 1.00 0.34 H new ATOM 1067 N GLU A 69 5.304 24.461 -19.449 1.00 52.12 N ATOM 1068 CA GLU A 69 4.979 23.548 -20.538 1.00 12.21 C ATOM 1069 C GLU A 69 6.237 23.136 -21.297 1.00 40.32 C ATOM 1070 O GLU A 69 7.232 23.859 -21.310 1.00 64.14 O ATOM 1071 CB GLU A 69 3.981 24.199 -21.498 1.00 51.43 C ATOM 1072 CG GLU A 69 2.600 23.566 -21.462 1.00 42.44 C ATOM 1073 CD GLU A 69 1.545 24.430 -22.127 1.00 11.34 C ATOM 1074 OE1 GLU A 69 1.766 24.855 -23.280 1.00 61.54 O ATOM 1075 OE2 GLU A 69 0.496 24.678 -21.494 1.00 73.54 O ATOM 0 H GLU A 69 5.799 25.305 -19.739 1.00 52.12 H new ATOM 0 HA GLU A 69 4.527 22.655 -20.106 1.00 12.21 H new ATOM 0 HB2 GLU A 69 3.893 25.258 -21.254 1.00 51.43 H new ATOM 0 HB3 GLU A 69 4.373 24.138 -22.513 1.00 51.43 H new ATOM 0 HG2 GLU A 69 2.636 22.596 -21.958 1.00 42.44 H new ATOM 0 HG3 GLU A 69 2.315 23.384 -20.426 1.00 42.44 H new ATOM 1082 N ALA A 70 6.183 21.968 -21.929 1.00 74.13 N ATOM 1083 CA ALA A 70 7.317 21.460 -22.692 1.00 54.30 C ATOM 1084 C ALA A 70 7.736 22.447 -23.776 1.00 34.32 C ATOM 1085 O ALA A 70 8.925 22.641 -24.024 1.00 61.21 O ATOM 1086 CB ALA A 70 6.977 20.110 -23.308 1.00 23.14 C ATOM 0 H ALA A 70 5.367 21.356 -21.928 1.00 74.13 H new ATOM 0 HA ALA A 70 8.156 21.334 -22.008 1.00 54.30 H new ATOM 0 HB1 ALA A 70 7.833 19.743 -23.875 1.00 23.14 H new ATOM 0 HB2 ALA A 70 6.734 19.400 -22.517 1.00 23.14 H new ATOM 0 HB3 ALA A 70 6.121 20.219 -23.974 1.00 23.14 H new