USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 383 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 74 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 150:sc= 1.28 USER MOD Single : A 26 ASN : amide:sc= -2.43! K(o=-2.4!,f=-0.13) USER MOD Single : A 32 THR OG1 : rot -66:sc= 1.01 USER MOD Single : A 34 LYS NZ :NH3+ 155:sc= 1.13 (180deg=0.707) USER MOD Single : A 42 ASN : amide:sc= 0.572 K(o=0.57,f=0) USER MOD Single : A 59 THR OG1 : rot 56:sc= -0.195 USER MOD Single : A 66 THR OG1 : rot -39:sc= 1.3 USER MOD Single : A 67 ASN : amide:sc= -0.201 K(o=-0.2,f=-12!) USER MOD Single : A 70 ASN : amide:sc= 0.0476 X(o=0.048,f=-0.011) USER MOD Single : A 84 ASN : amide:sc=-0.00163 X(o=-0.0016,f=0) USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -1.521 -1.464 -12.145 1.00 32.33 N ATOM 367 CA THR A 23 -1.422 -1.793 -10.714 1.00 63.31 C ATOM 368 C THR A 23 -1.242 -0.537 -9.847 1.00 32.14 C ATOM 369 O THR A 23 -0.197 0.115 -9.879 1.00 20.10 O ATOM 370 CB THR A 23 -0.231 -2.746 -10.446 1.00 62.44 C ATOM 371 OG1 THR A 23 0.963 -2.209 -11.039 1.00 75.33 O ATOM 372 CG2 THR A 23 -0.498 -4.142 -11.003 1.00 43.41 C ATOM 0 HA THR A 23 -2.359 -2.280 -10.445 1.00 63.31 H new ATOM 0 HB THR A 23 -0.103 -2.831 -9.367 1.00 62.44 H new ATOM 0 HG1 THR A 23 1.743 -2.496 -10.520 1.00 75.33 H new ATOM 0 HG21 THR A 23 0.358 -4.785 -10.798 1.00 43.41 H new ATOM 0 HG22 THR A 23 -1.387 -4.559 -10.530 1.00 43.41 H new ATOM 0 HG23 THR A 23 -0.655 -4.080 -12.080 1.00 43.41 H new ATOM 380 N ARG A 24 -2.259 -0.225 -9.045 1.00 62.41 N ATOM 381 CA ARG A 24 -2.214 0.916 -8.117 1.00 5.03 C ATOM 382 C ARG A 24 -2.965 0.599 -6.813 1.00 40.43 C ATOM 383 O ARG A 24 -3.854 -0.251 -6.785 1.00 31.32 O ATOM 384 CB ARG A 24 -2.793 2.183 -8.777 1.00 2.01 C ATOM 385 CG ARG A 24 -1.831 2.864 -9.755 1.00 22.02 C ATOM 386 CD ARG A 24 -2.459 4.078 -10.435 1.00 24.13 C ATOM 387 NE ARG A 24 -3.452 3.688 -11.434 1.00 62.32 N ATOM 388 CZ ARG A 24 -4.303 4.503 -11.996 1.00 34.23 C ATOM 389 NH1 ARG A 24 -4.370 5.748 -11.643 1.00 34.34 N ATOM 390 NH2 ARG A 24 -5.093 4.061 -12.913 1.00 13.43 N ATOM 0 H ARG A 24 -3.134 -0.749 -9.016 1.00 62.41 H new ATOM 0 HA ARG A 24 -1.169 1.103 -7.871 1.00 5.03 H new ATOM 0 HB2 ARG A 24 -3.709 1.920 -9.306 1.00 2.01 H new ATOM 0 HB3 ARG A 24 -3.068 2.894 -7.998 1.00 2.01 H new ATOM 0 HG2 ARG A 24 -0.933 3.174 -9.221 1.00 22.02 H new ATOM 0 HG3 ARG A 24 -1.519 2.146 -10.514 1.00 22.02 H new ATOM 0 HD2 ARG A 24 -2.929 4.712 -9.684 1.00 24.13 H new ATOM 0 HD3 ARG A 24 -1.679 4.672 -10.911 1.00 24.13 H new ATOM 0 HE ARG A 24 -3.482 2.707 -11.712 1.00 62.32 H new ATOM 0 HH11 ARG A 24 -3.752 6.106 -10.915 1.00 34.34 H new ATOM 0 HH12 ARG A 24 -5.041 6.370 -12.093 1.00 34.34 H new ATOM 0 HH21 ARG A 24 -5.050 3.081 -13.194 1.00 13.43 H new ATOM 0 HH22 ARG A 24 -5.761 4.691 -13.358 1.00 13.43 H new ATOM 404 N ILE A 25 -2.599 1.289 -5.734 1.00 52.32 N ATOM 405 CA ILE A 25 -3.191 1.039 -4.413 1.00 3.33 C ATOM 406 C ILE A 25 -3.318 2.337 -3.596 1.00 2.01 C ATOM 407 O ILE A 25 -2.486 3.240 -3.712 1.00 34.23 O ATOM 408 CB ILE A 25 -2.342 0.009 -3.616 1.00 14.45 C ATOM 409 CG1 ILE A 25 -2.957 -0.265 -2.231 1.00 34.32 C ATOM 410 CG2 ILE A 25 -0.895 0.489 -3.483 1.00 45.51 C ATOM 411 CD1 ILE A 25 -2.227 -1.328 -1.437 1.00 34.30 C ATOM 0 H ILE A 25 -1.895 2.027 -5.745 1.00 52.32 H new ATOM 0 HA ILE A 25 -4.189 0.635 -4.579 1.00 3.33 H new ATOM 0 HB ILE A 25 -2.342 -0.928 -4.172 1.00 14.45 H new ATOM 0 HG12 ILE A 25 -2.965 0.662 -1.658 1.00 34.32 H new ATOM 0 HG13 ILE A 25 -3.996 -0.570 -2.359 1.00 34.32 H new ATOM 0 HG21 ILE A 25 -0.318 -0.246 -2.922 1.00 45.51 H new ATOM 0 HG22 ILE A 25 -0.460 0.612 -4.475 1.00 45.51 H new ATOM 0 HG23 ILE A 25 -0.875 1.444 -2.957 1.00 45.51 H new ATOM 0 HD11 ILE A 25 -2.719 -1.465 -0.474 1.00 34.30 H new ATOM 0 HD12 ILE A 25 -2.241 -2.268 -1.988 1.00 34.30 H new ATOM 0 HD13 ILE A 25 -1.195 -1.017 -1.276 1.00 34.30 H new ATOM 423 N ASN A 26 -4.372 2.433 -2.788 1.00 1.32 N ATOM 424 CA ASN A 26 -4.546 3.567 -1.872 1.00 21.22 C ATOM 425 C ASN A 26 -3.695 3.374 -0.610 1.00 40.35 C ATOM 426 O ASN A 26 -4.028 2.581 0.276 1.00 63.41 O ATOM 427 CB ASN A 26 -6.026 3.741 -1.504 1.00 73.23 C ATOM 428 CG ASN A 26 -6.873 4.250 -2.661 1.00 21.03 C ATOM 429 OD1 ASN A 26 -7.868 4.935 -2.456 1.00 41.22 O ATOM 430 ND2 ASN A 26 -6.498 3.925 -3.886 1.00 0.45 N ATOM 0 H ASN A 26 -5.120 1.741 -2.746 1.00 1.32 H new ATOM 0 HA ASN A 26 -4.210 4.472 -2.378 1.00 21.22 H new ATOM 0 HB2 ASN A 26 -6.424 2.785 -1.163 1.00 73.23 H new ATOM 0 HB3 ASN A 26 -6.107 4.436 -0.669 1.00 73.23 H new ATOM 0 HD21 ASN A 26 -7.041 4.246 -4.688 1.00 0.45 H new ATOM 0 HD22 ASN A 26 -5.665 3.353 -4.030 1.00 0.45 H new ATOM 437 N VAL A 27 -2.591 4.100 -0.553 1.00 1.13 N ATOM 438 CA VAL A 27 -1.621 3.975 0.528 1.00 74.03 C ATOM 439 C VAL A 27 -1.857 5.016 1.634 1.00 30.51 C ATOM 440 O VAL A 27 -1.820 6.222 1.391 1.00 34.34 O ATOM 441 CB VAL A 27 -0.188 4.141 -0.023 1.00 62.14 C ATOM 442 CG1 VAL A 27 0.842 3.837 1.053 1.00 72.41 C ATOM 443 CG2 VAL A 27 0.024 3.262 -1.251 1.00 62.42 C ATOM 0 H VAL A 27 -2.339 4.795 -1.256 1.00 1.13 H new ATOM 0 HA VAL A 27 -1.745 2.982 0.960 1.00 74.03 H new ATOM 0 HB VAL A 27 -0.057 5.179 -0.328 1.00 62.14 H new ATOM 0 HG11 VAL A 27 1.844 3.960 0.643 1.00 72.41 H new ATOM 0 HG12 VAL A 27 0.706 4.521 1.890 1.00 72.41 H new ATOM 0 HG13 VAL A 27 0.715 2.811 1.399 1.00 72.41 H new ATOM 0 HG21 VAL A 27 1.040 3.395 -1.623 1.00 62.42 H new ATOM 0 HG22 VAL A 27 -0.130 2.217 -0.982 1.00 62.42 H new ATOM 0 HG23 VAL A 27 -0.686 3.545 -2.028 1.00 62.42 H new ATOM 453 N VAL A 28 -2.072 4.543 2.854 1.00 45.13 N ATOM 454 CA VAL A 28 -2.289 5.426 4.001 1.00 11.11 C ATOM 455 C VAL A 28 -0.971 5.677 4.745 1.00 2.32 C ATOM 456 O VAL A 28 -0.400 4.765 5.349 1.00 3.20 O ATOM 457 CB VAL A 28 -3.326 4.825 4.989 1.00 23.24 C ATOM 458 CG1 VAL A 28 -3.592 5.784 6.150 1.00 55.24 C ATOM 459 CG2 VAL A 28 -4.625 4.465 4.262 1.00 64.41 C ATOM 0 H VAL A 28 -2.102 3.549 3.079 1.00 45.13 H new ATOM 0 HA VAL A 28 -2.677 6.369 3.616 1.00 11.11 H new ATOM 0 HB VAL A 28 -2.908 3.907 5.403 1.00 23.24 H new ATOM 0 HG11 VAL A 28 -4.321 5.341 6.828 1.00 55.24 H new ATOM 0 HG12 VAL A 28 -2.663 5.971 6.688 1.00 55.24 H new ATOM 0 HG13 VAL A 28 -3.982 6.725 5.762 1.00 55.24 H new ATOM 0 HG21 VAL A 28 -5.336 4.046 4.974 1.00 64.41 H new ATOM 0 HG22 VAL A 28 -5.049 5.361 3.810 1.00 64.41 H new ATOM 0 HG23 VAL A 28 -4.415 3.731 3.484 1.00 64.41 H new ATOM 469 N ASP A 29 -0.486 6.912 4.690 1.00 55.20 N ATOM 470 CA ASP A 29 0.763 7.283 5.352 1.00 43.00 C ATOM 471 C ASP A 29 0.574 7.386 6.878 1.00 61.31 C ATOM 472 O ASP A 29 -0.199 8.213 7.360 1.00 10.20 O ATOM 473 CB ASP A 29 1.279 8.609 4.786 1.00 13.42 C ATOM 474 CG ASP A 29 2.546 9.070 5.482 1.00 44.43 C ATOM 475 OD1 ASP A 29 3.527 8.302 5.511 1.00 35.14 O ATOM 476 OD2 ASP A 29 2.549 10.187 6.030 1.00 0.40 O ATOM 0 H ASP A 29 -0.940 7.678 4.192 1.00 55.20 H new ATOM 0 HA ASP A 29 1.499 6.503 5.159 1.00 43.00 H new ATOM 0 HB2 ASP A 29 1.472 8.497 3.719 1.00 13.42 H new ATOM 0 HB3 ASP A 29 0.509 9.373 4.892 1.00 13.42 H new ATOM 481 N PRO A 30 1.286 6.555 7.663 1.00 31.24 N ATOM 482 CA PRO A 30 1.153 6.542 9.127 1.00 31.31 C ATOM 483 C PRO A 30 1.876 7.717 9.810 1.00 41.13 C ATOM 484 O PRO A 30 1.676 7.975 10.999 1.00 51.33 O ATOM 485 CB PRO A 30 1.798 5.203 9.508 1.00 12.03 C ATOM 486 CG PRO A 30 2.841 4.991 8.465 1.00 63.02 C ATOM 487 CD PRO A 30 2.274 5.563 7.190 1.00 71.15 C ATOM 0 HA PRO A 30 0.117 6.648 9.448 1.00 31.31 H new ATOM 0 HB2 PRO A 30 2.234 5.241 10.506 1.00 12.03 H new ATOM 0 HB3 PRO A 30 1.067 4.395 9.510 1.00 12.03 H new ATOM 0 HG2 PRO A 30 3.772 5.489 8.737 1.00 63.02 H new ATOM 0 HG3 PRO A 30 3.069 3.931 8.350 1.00 63.02 H new ATOM 0 HD2 PRO A 30 3.048 6.028 6.580 1.00 71.15 H new ATOM 0 HD3 PRO A 30 1.806 4.792 6.578 1.00 71.15 H new ATOM 495 N GLU A 31 2.717 8.426 9.059 1.00 44.24 N ATOM 496 CA GLU A 31 3.481 9.555 9.607 1.00 3.53 C ATOM 497 C GLU A 31 2.641 10.846 9.660 1.00 61.24 C ATOM 498 O GLU A 31 2.644 11.561 10.665 1.00 11.50 O ATOM 499 CB GLU A 31 4.744 9.780 8.761 1.00 13.25 C ATOM 500 CG GLU A 31 5.670 8.565 8.698 1.00 60.10 C ATOM 501 CD GLU A 31 6.326 8.247 10.034 1.00 13.34 C ATOM 502 OE1 GLU A 31 5.723 7.517 10.849 1.00 63.34 O ATOM 503 OE2 GLU A 31 7.449 8.733 10.277 1.00 14.31 O ATOM 0 H GLU A 31 2.889 8.242 8.071 1.00 44.24 H new ATOM 0 HA GLU A 31 3.761 9.307 10.631 1.00 3.53 H new ATOM 0 HB2 GLU A 31 4.448 10.052 7.748 1.00 13.25 H new ATOM 0 HB3 GLU A 31 5.297 10.626 9.169 1.00 13.25 H new ATOM 0 HG2 GLU A 31 5.100 7.698 8.364 1.00 60.10 H new ATOM 0 HG3 GLU A 31 6.445 8.744 7.953 1.00 60.10 H new ATOM 510 N THR A 32 1.913 11.135 8.584 1.00 12.32 N ATOM 511 CA THR A 32 1.061 12.337 8.517 1.00 54.12 C ATOM 512 C THR A 32 -0.429 11.985 8.616 1.00 32.31 C ATOM 513 O THR A 32 -1.227 12.769 9.132 1.00 40.51 O ATOM 514 CB THR A 32 1.289 13.138 7.211 1.00 61.51 C ATOM 515 OG1 THR A 32 0.818 12.391 6.075 1.00 34.03 O ATOM 516 CG2 THR A 32 2.767 13.474 7.022 1.00 32.43 C ATOM 0 H THR A 32 1.891 10.558 7.743 1.00 12.32 H new ATOM 0 HA THR A 32 1.348 12.951 9.371 1.00 54.12 H new ATOM 0 HB THR A 32 0.727 14.068 7.291 1.00 61.51 H new ATOM 0 HG1 THR A 32 1.364 11.585 5.964 1.00 34.03 H new ATOM 0 HG21 THR A 32 2.897 14.036 6.097 1.00 32.43 H new ATOM 0 HG22 THR A 32 3.114 14.074 7.863 1.00 32.43 H new ATOM 0 HG23 THR A 32 3.346 12.552 6.970 1.00 32.43 H new ATOM 524 N GLY A 33 -0.795 10.805 8.120 1.00 71.51 N ATOM 525 CA GLY A 33 -2.187 10.359 8.167 1.00 45.45 C ATOM 526 C GLY A 33 -2.960 10.621 6.877 1.00 22.23 C ATOM 527 O GLY A 33 -4.191 10.588 6.871 1.00 5.54 O ATOM 0 H GLY A 33 -0.153 10.144 7.684 1.00 71.51 H new ATOM 0 HA2 GLY A 33 -2.210 9.291 8.383 1.00 45.45 H new ATOM 0 HA3 GLY A 33 -2.693 10.862 8.991 1.00 45.45 H new ATOM 531 N LYS A 34 -2.247 10.879 5.780 1.00 54.35 N ATOM 532 CA LYS A 34 -2.894 11.135 4.486 1.00 43.53 C ATOM 533 C LYS A 34 -3.163 9.831 3.713 1.00 74.33 C ATOM 534 O LYS A 34 -2.433 8.849 3.855 1.00 11.51 O ATOM 535 CB LYS A 34 -2.036 12.069 3.617 1.00 13.32 C ATOM 536 CG LYS A 34 -0.725 11.455 3.129 1.00 71.24 C ATOM 537 CD LYS A 34 -0.074 12.319 2.047 1.00 2.10 C ATOM 538 CE LYS A 34 1.164 11.654 1.451 1.00 13.41 C ATOM 539 NZ LYS A 34 1.694 12.405 0.281 1.00 14.12 N ATOM 0 H LYS A 34 -1.228 10.917 5.758 1.00 54.35 H new ATOM 0 HA LYS A 34 -3.849 11.614 4.702 1.00 43.53 H new ATOM 0 HB2 LYS A 34 -2.622 12.379 2.751 1.00 13.32 H new ATOM 0 HB3 LYS A 34 -1.810 12.970 4.188 1.00 13.32 H new ATOM 0 HG2 LYS A 34 -0.039 11.342 3.969 1.00 71.24 H new ATOM 0 HG3 LYS A 34 -0.913 10.456 2.735 1.00 71.24 H new ATOM 0 HD2 LYS A 34 -0.797 12.514 1.255 1.00 2.10 H new ATOM 0 HD3 LYS A 34 0.202 13.284 2.471 1.00 2.10 H new ATOM 0 HE2 LYS A 34 1.938 11.580 2.215 1.00 13.41 H new ATOM 0 HE3 LYS A 34 0.918 10.637 1.147 1.00 13.41 H new ATOM 0 HZ1 LYS A 34 2.708 12.203 0.170 1.00 14.12 H new ATOM 0 HZ2 LYS A 34 1.186 12.112 -0.578 1.00 14.12 H new ATOM 0 HZ3 LYS A 34 1.558 13.425 0.433 1.00 14.12 H new ATOM 553 N VAL A 35 -4.213 9.833 2.890 1.00 44.41 N ATOM 554 CA VAL A 35 -4.515 8.693 2.017 1.00 63.11 C ATOM 555 C VAL A 35 -3.999 8.954 0.594 1.00 12.43 C ATOM 556 O VAL A 35 -4.653 9.610 -0.218 1.00 2.43 O ATOM 557 CB VAL A 35 -6.033 8.380 1.978 1.00 32.43 C ATOM 558 CG1 VAL A 35 -6.318 7.174 1.081 1.00 44.14 C ATOM 559 CG2 VAL A 35 -6.562 8.138 3.389 1.00 2.44 C ATOM 0 H VAL A 35 -4.869 10.610 2.808 1.00 44.41 H new ATOM 0 HA VAL A 35 -4.005 7.824 2.433 1.00 63.11 H new ATOM 0 HB VAL A 35 -6.550 9.243 1.557 1.00 32.43 H new ATOM 0 HG11 VAL A 35 -7.389 6.974 1.070 1.00 44.14 H new ATOM 0 HG12 VAL A 35 -5.978 7.386 0.067 1.00 44.14 H new ATOM 0 HG13 VAL A 35 -5.790 6.301 1.466 1.00 44.14 H new ATOM 0 HG21 VAL A 35 -7.629 7.920 3.345 1.00 2.44 H new ATOM 0 HG22 VAL A 35 -6.037 7.293 3.835 1.00 2.44 H new ATOM 0 HG23 VAL A 35 -6.399 9.028 3.996 1.00 2.44 H new ATOM 569 N GLU A 36 -2.803 8.456 0.321 1.00 21.15 N ATOM 570 CA GLU A 36 -2.136 8.646 -0.971 1.00 52.31 C ATOM 571 C GLU A 36 -2.441 7.472 -1.925 1.00 75.24 C ATOM 572 O GLU A 36 -3.021 6.469 -1.517 1.00 71.42 O ATOM 573 CB GLU A 36 -0.619 8.763 -0.726 1.00 44.40 C ATOM 574 CG GLU A 36 0.201 9.142 -1.953 1.00 31.31 C ATOM 575 CD GLU A 36 -0.195 10.486 -2.539 1.00 33.42 C ATOM 576 OE1 GLU A 36 0.218 11.526 -1.985 1.00 21.11 O ATOM 577 OE2 GLU A 36 -0.914 10.505 -3.561 1.00 53.25 O ATOM 0 H GLU A 36 -2.261 7.906 0.987 1.00 21.15 H new ATOM 0 HA GLU A 36 -2.507 9.556 -1.442 1.00 52.31 H new ATOM 0 HB2 GLU A 36 -0.448 9.507 0.052 1.00 44.40 H new ATOM 0 HB3 GLU A 36 -0.253 7.811 -0.342 1.00 44.40 H new ATOM 0 HG2 GLU A 36 1.257 9.166 -1.684 1.00 31.31 H new ATOM 0 HG3 GLU A 36 0.083 8.371 -2.714 1.00 31.31 H new ATOM 584 N ILE A 37 -2.071 7.606 -3.199 1.00 73.33 N ATOM 585 CA ILE A 37 -2.202 6.500 -4.165 1.00 22.41 C ATOM 586 C ILE A 37 -0.857 6.198 -4.846 1.00 23.14 C ATOM 587 O ILE A 37 -0.237 7.083 -5.432 1.00 33.05 O ATOM 588 CB ILE A 37 -3.277 6.795 -5.247 1.00 13.24 C ATOM 589 CG1 ILE A 37 -4.661 6.969 -4.594 1.00 62.22 C ATOM 590 CG2 ILE A 37 -3.312 5.677 -6.296 1.00 64.41 C ATOM 591 CD1 ILE A 37 -5.791 7.165 -5.584 1.00 33.31 C ATOM 0 H ILE A 37 -1.679 8.463 -3.591 1.00 73.33 H new ATOM 0 HA ILE A 37 -2.521 5.627 -3.596 1.00 22.41 H new ATOM 0 HB ILE A 37 -3.012 7.725 -5.750 1.00 13.24 H new ATOM 0 HG12 ILE A 37 -4.875 6.092 -3.983 1.00 62.22 H new ATOM 0 HG13 ILE A 37 -4.629 7.826 -3.921 1.00 62.22 H new ATOM 0 HG21 ILE A 37 -4.072 5.904 -7.044 1.00 64.41 H new ATOM 0 HG22 ILE A 37 -2.338 5.601 -6.779 1.00 64.41 H new ATOM 0 HG23 ILE A 37 -3.551 4.731 -5.811 1.00 64.41 H new ATOM 0 HD11 ILE A 37 -6.731 7.280 -5.045 1.00 33.31 H new ATOM 0 HD12 ILE A 37 -5.602 8.059 -6.179 1.00 33.31 H new ATOM 0 HD13 ILE A 37 -5.853 6.298 -6.241 1.00 33.31 H new ATOM 603 N ALA A 38 -0.415 4.944 -4.765 1.00 75.34 N ATOM 604 CA ALA A 38 0.884 4.540 -5.318 1.00 52.33 C ATOM 605 C ALA A 38 0.757 3.420 -6.365 1.00 51.20 C ATOM 606 O ALA A 38 -0.261 2.733 -6.442 1.00 0.11 O ATOM 607 CB ALA A 38 1.803 4.095 -4.190 1.00 32.32 C ATOM 0 H ALA A 38 -0.935 4.187 -4.322 1.00 75.34 H new ATOM 0 HA ALA A 38 1.306 5.407 -5.827 1.00 52.33 H new ATOM 0 HB1 ALA A 38 2.767 3.796 -4.602 1.00 32.32 H new ATOM 0 HB2 ALA A 38 1.948 4.919 -3.492 1.00 32.32 H new ATOM 0 HB3 ALA A 38 1.354 3.251 -3.667 1.00 32.32 H new ATOM 613 N GLU A 39 1.813 3.238 -7.157 1.00 51.53 N ATOM 614 CA GLU A 39 1.857 2.191 -8.188 1.00 71.53 C ATOM 615 C GLU A 39 2.496 0.910 -7.632 1.00 62.41 C ATOM 616 O GLU A 39 3.634 0.949 -7.159 1.00 32.30 O ATOM 617 CB GLU A 39 2.704 2.670 -9.380 1.00 2.21 C ATOM 618 CG GLU A 39 2.403 4.093 -9.832 1.00 32.14 C ATOM 619 CD GLU A 39 3.399 4.600 -10.869 1.00 20.15 C ATOM 620 OE1 GLU A 39 4.624 4.507 -10.624 1.00 43.32 O ATOM 621 OE2 GLU A 39 2.967 5.110 -11.924 1.00 44.44 O ATOM 0 H GLU A 39 2.659 3.806 -7.106 1.00 51.53 H new ATOM 0 HA GLU A 39 0.834 1.984 -8.503 1.00 71.53 H new ATOM 0 HB2 GLU A 39 3.758 2.602 -9.112 1.00 2.21 H new ATOM 0 HB3 GLU A 39 2.544 1.993 -10.219 1.00 2.21 H new ATOM 0 HG2 GLU A 39 1.397 4.133 -10.250 1.00 32.14 H new ATOM 0 HG3 GLU A 39 2.415 4.756 -8.967 1.00 32.14 H new ATOM 628 N ILE A 40 1.798 -0.228 -7.689 1.00 53.31 N ATOM 629 CA ILE A 40 2.393 -1.482 -7.200 1.00 11.04 C ATOM 630 C ILE A 40 3.365 -2.055 -8.244 1.00 62.34 C ATOM 631 O ILE A 40 2.956 -2.600 -9.271 1.00 42.11 O ATOM 632 CB ILE A 40 1.307 -2.542 -6.874 1.00 61.05 C ATOM 633 CG1 ILE A 40 0.311 -1.987 -5.843 1.00 64.43 C ATOM 634 CG2 ILE A 40 1.949 -3.838 -6.370 1.00 13.11 C ATOM 635 CD1 ILE A 40 -0.792 -2.958 -5.469 1.00 50.21 C ATOM 0 H ILE A 40 0.850 -0.311 -8.056 1.00 53.31 H new ATOM 0 HA ILE A 40 2.933 -1.249 -6.282 1.00 11.04 H new ATOM 0 HB ILE A 40 0.761 -2.771 -7.789 1.00 61.05 H new ATOM 0 HG12 ILE A 40 0.855 -1.706 -4.941 1.00 64.43 H new ATOM 0 HG13 ILE A 40 -0.139 -1.077 -6.240 1.00 64.43 H new ATOM 0 HG21 ILE A 40 1.170 -4.567 -6.147 1.00 13.11 H new ATOM 0 HG22 ILE A 40 2.612 -4.238 -7.137 1.00 13.11 H new ATOM 0 HG23 ILE A 40 2.523 -3.632 -5.466 1.00 13.11 H new ATOM 0 HD11 ILE A 40 -1.453 -2.493 -4.738 1.00 50.21 H new ATOM 0 HD12 ILE A 40 -1.363 -3.221 -6.360 1.00 50.21 H new ATOM 0 HD13 ILE A 40 -0.354 -3.859 -5.040 1.00 50.21 H new ATOM 647 N ARG A 41 4.652 -1.934 -7.960 1.00 20.22 N ATOM 648 CA ARG A 41 5.705 -2.391 -8.872 1.00 41.31 C ATOM 649 C ARG A 41 6.079 -3.866 -8.650 1.00 1.43 C ATOM 650 O ARG A 41 6.351 -4.598 -9.606 1.00 25.34 O ATOM 651 CB ARG A 41 6.902 -1.438 -8.772 1.00 33.22 C ATOM 652 CG ARG A 41 6.487 -0.009 -9.122 1.00 55.25 C ATOM 653 CD ARG A 41 7.629 0.995 -9.092 1.00 1.44 C ATOM 654 NE ARG A 41 7.150 2.321 -9.488 1.00 74.45 N ATOM 655 CZ ARG A 41 7.913 3.322 -9.824 1.00 43.43 C ATOM 656 NH1 ARG A 41 9.199 3.210 -9.821 1.00 72.42 N ATOM 657 NH2 ARG A 41 7.375 4.444 -10.179 1.00 23.24 N ATOM 0 H ARG A 41 5.002 -1.519 -7.096 1.00 20.22 H new ATOM 0 HA ARG A 41 5.329 -2.359 -9.895 1.00 41.31 H new ATOM 0 HB2 ARG A 41 7.312 -1.466 -7.762 1.00 33.22 H new ATOM 0 HB3 ARG A 41 7.693 -1.768 -9.446 1.00 33.22 H new ATOM 0 HG2 ARG A 41 6.040 -0.005 -10.116 1.00 55.25 H new ATOM 0 HG3 ARG A 41 5.715 0.315 -8.424 1.00 55.25 H new ATOM 0 HD2 ARG A 41 8.057 1.040 -8.091 1.00 1.44 H new ATOM 0 HD3 ARG A 41 8.424 0.672 -9.764 1.00 1.44 H new ATOM 0 HE ARG A 41 6.141 2.472 -9.502 1.00 74.45 H new ATOM 0 HH11 ARG A 41 9.633 2.327 -9.553 1.00 72.42 H new ATOM 0 HH12 ARG A 41 9.781 4.004 -10.087 1.00 72.42 H new ATOM 0 HH21 ARG A 41 6.360 4.540 -10.194 1.00 23.24 H new ATOM 0 HH22 ARG A 41 7.966 5.232 -10.443 1.00 23.24 H new ATOM 671 N ASN A 42 6.080 -4.300 -7.390 1.00 43.34 N ATOM 672 CA ASN A 42 6.287 -5.717 -7.051 1.00 71.54 C ATOM 673 C ASN A 42 5.256 -6.201 -6.027 1.00 0.30 C ATOM 674 O ASN A 42 4.819 -5.447 -5.161 1.00 62.55 O ATOM 675 CB ASN A 42 7.707 -5.973 -6.529 1.00 72.21 C ATOM 676 CG ASN A 42 8.727 -6.016 -7.650 1.00 21.30 C ATOM 677 OD1 ASN A 42 8.925 -7.049 -8.282 1.00 24.24 O ATOM 678 ND2 ASN A 42 9.398 -4.912 -7.892 1.00 71.41 N ATOM 0 H ASN A 42 5.940 -3.693 -6.582 1.00 43.34 H new ATOM 0 HA ASN A 42 6.155 -6.285 -7.972 1.00 71.54 H new ATOM 0 HB2 ASN A 42 7.979 -5.190 -5.821 1.00 72.21 H new ATOM 0 HB3 ASN A 42 7.728 -6.917 -5.984 1.00 72.21 H new ATOM 0 HD21 ASN A 42 10.108 -4.897 -8.624 1.00 71.41 H new ATOM 0 HD22 ASN A 42 9.209 -4.070 -7.348 1.00 71.41 H new ATOM 685 N VAL A 43 4.876 -7.469 -6.135 1.00 74.23 N ATOM 686 CA VAL A 43 3.838 -8.049 -5.271 1.00 42.32 C ATOM 687 C VAL A 43 4.425 -8.972 -4.184 1.00 53.41 C ATOM 688 O VAL A 43 3.688 -9.688 -3.498 1.00 42.04 O ATOM 689 CB VAL A 43 2.810 -8.842 -6.116 1.00 25.40 C ATOM 690 CG1 VAL A 43 2.105 -7.921 -7.111 1.00 23.04 C ATOM 691 CG2 VAL A 43 3.485 -10.007 -6.840 1.00 34.52 C ATOM 0 H VAL A 43 5.269 -8.122 -6.813 1.00 74.23 H new ATOM 0 HA VAL A 43 3.345 -7.215 -4.772 1.00 42.32 H new ATOM 0 HB VAL A 43 2.059 -9.253 -5.441 1.00 25.40 H new ATOM 0 HG11 VAL A 43 1.387 -8.497 -7.695 1.00 23.04 H new ATOM 0 HG12 VAL A 43 1.583 -7.132 -6.570 1.00 23.04 H new ATOM 0 HG13 VAL A 43 2.842 -7.476 -7.779 1.00 23.04 H new ATOM 0 HG21 VAL A 43 2.744 -10.549 -7.427 1.00 34.52 H new ATOM 0 HG22 VAL A 43 4.262 -9.623 -7.502 1.00 34.52 H new ATOM 0 HG23 VAL A 43 3.932 -10.680 -6.108 1.00 34.52 H new ATOM 933 N ILE A 58 -2.742 -10.745 -4.548 1.00 70.12 N ATOM 934 CA ILE A 58 -2.841 -9.702 -3.519 1.00 1.24 C ATOM 935 C ILE A 58 -3.987 -9.999 -2.535 1.00 33.00 C ATOM 936 O ILE A 58 -5.106 -10.312 -2.945 1.00 65.01 O ATOM 937 CB ILE A 58 -3.065 -8.298 -4.150 1.00 51.12 C ATOM 938 CG1 ILE A 58 -1.946 -7.963 -5.153 1.00 41.10 C ATOM 939 CG2 ILE A 58 -3.152 -7.222 -3.067 1.00 54.12 C ATOM 940 CD1 ILE A 58 -0.560 -7.921 -4.541 1.00 5.33 C ATOM 0 HA ILE A 58 -1.894 -9.701 -2.980 1.00 1.24 H new ATOM 0 HB ILE A 58 -4.013 -8.320 -4.688 1.00 51.12 H new ATOM 0 HG12 ILE A 58 -1.956 -8.703 -5.953 1.00 41.10 H new ATOM 0 HG13 ILE A 58 -2.159 -6.997 -5.610 1.00 41.10 H new ATOM 0 HG21 ILE A 58 -3.309 -6.249 -3.533 1.00 54.12 H new ATOM 0 HG22 ILE A 58 -3.985 -7.444 -2.400 1.00 54.12 H new ATOM 0 HG23 ILE A 58 -2.224 -7.205 -2.495 1.00 54.12 H new ATOM 0 HD11 ILE A 58 0.171 -7.679 -5.312 1.00 5.33 H new ATOM 0 HD12 ILE A 58 -0.530 -7.161 -3.761 1.00 5.33 H new ATOM 0 HD13 ILE A 58 -0.323 -8.893 -4.109 1.00 5.33 H new ATOM 952 N THR A 59 -3.703 -9.909 -1.238 1.00 23.32 N ATOM 953 CA THR A 59 -4.725 -10.142 -0.205 1.00 31.00 C ATOM 954 C THR A 59 -4.482 -9.281 1.043 1.00 13.05 C ATOM 955 O THR A 59 -3.460 -8.603 1.157 1.00 72.31 O ATOM 956 CB THR A 59 -4.790 -11.631 0.210 1.00 11.12 C ATOM 957 OG1 THR A 59 -5.837 -11.831 1.175 1.00 12.00 O ATOM 958 CG2 THR A 59 -3.458 -12.100 0.788 1.00 21.24 C ATOM 0 H THR A 59 -2.779 -9.678 -0.872 1.00 23.32 H new ATOM 0 HA THR A 59 -5.678 -9.856 -0.651 1.00 31.00 H new ATOM 0 HB THR A 59 -5.003 -12.220 -0.682 1.00 11.12 H new ATOM 0 HG1 THR A 59 -6.686 -11.508 0.808 1.00 12.00 H new ATOM 0 HG21 THR A 59 -3.534 -13.150 1.071 1.00 21.24 H new ATOM 0 HG22 THR A 59 -2.675 -11.981 0.039 1.00 21.24 H new ATOM 0 HG23 THR A 59 -3.213 -11.504 1.667 1.00 21.24 H new ATOM 966 N ARG A 60 -5.421 -9.332 1.983 1.00 2.04 N ATOM 967 CA ARG A 60 -5.349 -8.530 3.205 1.00 23.53 C ATOM 968 C ARG A 60 -4.258 -9.055 4.158 1.00 14.53 C ATOM 969 O ARG A 60 -4.320 -10.194 4.627 1.00 54.44 O ATOM 970 CB ARG A 60 -6.713 -8.525 3.907 1.00 64.13 C ATOM 971 CG ARG A 60 -6.733 -7.735 5.210 1.00 35.14 C ATOM 972 CD ARG A 60 -8.133 -7.653 5.811 1.00 5.20 C ATOM 973 NE ARG A 60 -8.131 -6.970 7.100 1.00 53.44 N ATOM 974 CZ ARG A 60 -9.196 -6.745 7.820 1.00 62.41 C ATOM 975 NH1 ARG A 60 -10.375 -7.089 7.397 1.00 73.54 N ATOM 976 NH2 ARG A 60 -9.078 -6.163 8.963 1.00 73.23 N ATOM 0 H ARG A 60 -6.249 -9.925 1.923 1.00 2.04 H new ATOM 0 HA ARG A 60 -5.084 -7.510 2.927 1.00 23.53 H new ATOM 0 HB2 ARG A 60 -7.458 -8.108 3.229 1.00 64.13 H new ATOM 0 HB3 ARG A 60 -7.009 -9.554 4.112 1.00 64.13 H new ATOM 0 HG2 ARG A 60 -6.058 -8.202 5.927 1.00 35.14 H new ATOM 0 HG3 ARG A 60 -6.357 -6.728 5.029 1.00 35.14 H new ATOM 0 HD2 ARG A 60 -8.794 -7.127 5.122 1.00 5.20 H new ATOM 0 HD3 ARG A 60 -8.535 -8.659 5.933 1.00 5.20 H new ATOM 0 HE ARG A 60 -7.235 -6.646 7.464 1.00 53.44 H new ATOM 0 HH11 ARG A 60 -10.479 -7.542 6.489 1.00 73.54 H new ATOM 0 HH12 ARG A 60 -11.197 -6.906 7.973 1.00 73.54 H new ATOM 0 HH21 ARG A 60 -8.157 -5.882 9.299 1.00 73.23 H new ATOM 0 HH22 ARG A 60 -9.905 -5.984 9.532 1.00 73.23 H new ATOM 990 N GLY A 61 -3.267 -8.214 4.445 1.00 52.20 N ATOM 991 CA GLY A 61 -2.152 -8.614 5.302 1.00 54.50 C ATOM 992 C GLY A 61 -0.835 -8.756 4.538 1.00 54.52 C ATOM 993 O GLY A 61 0.238 -8.814 5.140 1.00 43.13 O ATOM 0 H GLY A 61 -3.212 -7.256 4.099 1.00 52.20 H new ATOM 0 HA2 GLY A 61 -2.028 -7.877 6.096 1.00 54.50 H new ATOM 0 HA3 GLY A 61 -2.392 -9.563 5.782 1.00 54.50 H new ATOM 997 N ALA A 62 -0.917 -8.810 3.209 1.00 63.35 N ATOM 998 CA ALA A 62 0.270 -8.953 2.357 1.00 34.14 C ATOM 999 C ALA A 62 0.959 -7.599 2.098 1.00 41.41 C ATOM 1000 O ALA A 62 0.298 -6.571 1.941 1.00 4.34 O ATOM 1001 CB ALA A 62 -0.114 -9.612 1.038 1.00 42.34 C ATOM 0 H ALA A 62 -1.796 -8.757 2.694 1.00 63.35 H new ATOM 0 HA ALA A 62 0.984 -9.585 2.885 1.00 34.14 H new ATOM 0 HB1 ALA A 62 0.772 -9.715 0.411 1.00 42.34 H new ATOM 0 HB2 ALA A 62 -0.537 -10.598 1.233 1.00 42.34 H new ATOM 0 HB3 ALA A 62 -0.852 -8.996 0.525 1.00 42.34 H new ATOM 1007 N VAL A 63 2.291 -7.604 2.063 1.00 22.21 N ATOM 1008 CA VAL A 63 3.072 -6.394 1.766 1.00 30.42 C ATOM 1009 C VAL A 63 3.500 -6.358 0.288 1.00 44.23 C ATOM 1010 O VAL A 63 3.843 -7.386 -0.293 1.00 64.52 O ATOM 1011 CB VAL A 63 4.337 -6.310 2.660 1.00 4.13 C ATOM 1012 CG1 VAL A 63 5.152 -5.054 2.350 1.00 52.30 C ATOM 1013 CG2 VAL A 63 3.959 -6.355 4.141 1.00 21.41 C ATOM 0 H VAL A 63 2.858 -8.434 2.237 1.00 22.21 H new ATOM 0 HA VAL A 63 2.428 -5.540 1.975 1.00 30.42 H new ATOM 0 HB VAL A 63 4.959 -7.177 2.437 1.00 4.13 H new ATOM 0 HG11 VAL A 63 6.032 -5.023 2.993 1.00 52.30 H new ATOM 0 HG12 VAL A 63 5.465 -5.072 1.306 1.00 52.30 H new ATOM 0 HG13 VAL A 63 4.540 -4.170 2.530 1.00 52.30 H new ATOM 0 HG21 VAL A 63 4.862 -6.295 4.749 1.00 21.41 H new ATOM 0 HG22 VAL A 63 3.307 -5.514 4.376 1.00 21.41 H new ATOM 0 HG23 VAL A 63 3.439 -7.289 4.356 1.00 21.41 H new ATOM 1023 N VAL A 64 3.466 -5.172 -0.318 1.00 71.32 N ATOM 1024 CA VAL A 64 3.888 -4.990 -1.714 1.00 41.50 C ATOM 1025 C VAL A 64 4.942 -3.877 -1.843 1.00 53.02 C ATOM 1026 O VAL A 64 5.248 -3.179 -0.876 1.00 22.32 O ATOM 1027 CB VAL A 64 2.682 -4.655 -2.630 1.00 44.50 C ATOM 1028 CG1 VAL A 64 1.670 -5.801 -2.635 1.00 43.34 C ATOM 1029 CG2 VAL A 64 2.019 -3.342 -2.207 1.00 20.55 C ATOM 0 H VAL A 64 3.149 -4.315 0.136 1.00 71.32 H new ATOM 0 HA VAL A 64 4.328 -5.935 -2.033 1.00 41.50 H new ATOM 0 HB VAL A 64 3.056 -4.528 -3.646 1.00 44.50 H new ATOM 0 HG11 VAL A 64 0.833 -5.544 -3.284 1.00 43.34 H new ATOM 0 HG12 VAL A 64 2.149 -6.708 -3.003 1.00 43.34 H new ATOM 0 HG13 VAL A 64 1.305 -5.969 -1.622 1.00 43.34 H new ATOM 0 HG21 VAL A 64 1.177 -3.131 -2.866 1.00 20.55 H new ATOM 0 HG22 VAL A 64 1.664 -3.428 -1.180 1.00 20.55 H new ATOM 0 HG23 VAL A 64 2.744 -2.531 -2.274 1.00 20.55 H new ATOM 1039 N GLU A 65 5.495 -3.721 -3.045 1.00 14.44 N ATOM 1040 CA GLU A 65 6.476 -2.666 -3.332 1.00 50.30 C ATOM 1041 C GLU A 65 5.893 -1.629 -4.305 1.00 53.11 C ATOM 1042 O GLU A 65 5.310 -1.987 -5.332 1.00 72.42 O ATOM 1043 CB GLU A 65 7.754 -3.274 -3.925 1.00 24.15 C ATOM 1044 CG GLU A 65 8.850 -2.248 -4.212 1.00 20.23 C ATOM 1045 CD GLU A 65 10.055 -2.845 -4.929 1.00 53.33 C ATOM 1046 OE1 GLU A 65 10.948 -3.392 -4.247 1.00 51.42 O ATOM 1047 OE2 GLU A 65 10.115 -2.754 -6.174 1.00 33.10 O ATOM 0 H GLU A 65 5.280 -4.316 -3.845 1.00 14.44 H new ATOM 0 HA GLU A 65 6.720 -2.166 -2.395 1.00 50.30 H new ATOM 0 HB2 GLU A 65 8.142 -4.023 -3.235 1.00 24.15 H new ATOM 0 HB3 GLU A 65 7.503 -3.792 -4.851 1.00 24.15 H new ATOM 0 HG2 GLU A 65 8.436 -1.443 -4.819 1.00 20.23 H new ATOM 0 HG3 GLU A 65 9.178 -1.803 -3.273 1.00 20.23 H new ATOM 1054 N THR A 66 6.069 -0.351 -3.984 1.00 32.20 N ATOM 1055 CA THR A 66 5.498 0.751 -4.778 1.00 21.20 C ATOM 1056 C THR A 66 6.515 1.881 -5.000 1.00 44.44 C ATOM 1057 O THR A 66 7.643 1.834 -4.506 1.00 14.04 O ATOM 1058 CB THR A 66 4.247 1.368 -4.096 1.00 43.00 C ATOM 1059 OG1 THR A 66 4.627 2.046 -2.887 1.00 52.34 O ATOM 1060 CG2 THR A 66 3.200 0.304 -3.778 1.00 12.14 C ATOM 0 H THR A 66 6.606 -0.043 -3.173 1.00 32.20 H new ATOM 0 HA THR A 66 5.218 0.309 -5.734 1.00 21.20 H new ATOM 0 HB THR A 66 3.808 2.080 -4.794 1.00 43.00 H new ATOM 0 HG1 THR A 66 5.318 1.528 -2.425 1.00 52.34 H new ATOM 0 HG21 THR A 66 2.339 0.772 -3.301 1.00 12.14 H new ATOM 0 HG22 THR A 66 2.884 -0.183 -4.701 1.00 12.14 H new ATOM 0 HG23 THR A 66 3.628 -0.438 -3.104 1.00 12.14 H new ATOM 1068 N ASN A 67 6.093 2.911 -5.734 1.00 1.13 N ATOM 1069 CA ASN A 67 6.938 4.087 -5.999 1.00 21.42 C ATOM 1070 C ASN A 67 7.160 4.946 -4.739 1.00 53.00 C ATOM 1071 O ASN A 67 8.028 5.820 -4.716 1.00 62.33 O ATOM 1072 CB ASN A 67 6.318 4.938 -7.118 1.00 43.35 C ATOM 1073 CG ASN A 67 4.884 5.349 -6.827 1.00 40.32 C ATOM 1074 OD1 ASN A 67 4.139 4.633 -6.171 1.00 21.34 O ATOM 1075 ND2 ASN A 67 4.484 6.503 -7.322 1.00 20.12 N ATOM 0 H ASN A 67 5.167 2.959 -6.160 1.00 1.13 H new ATOM 0 HA ASN A 67 7.915 3.721 -6.315 1.00 21.42 H new ATOM 0 HB2 ASN A 67 6.924 5.832 -7.265 1.00 43.35 H new ATOM 0 HB3 ASN A 67 6.347 4.377 -8.052 1.00 43.35 H new ATOM 0 HD21 ASN A 67 3.529 6.823 -7.162 1.00 20.12 H new ATOM 0 HD22 ASN A 67 5.130 7.076 -7.865 1.00 20.12 H new ATOM 1082 N LEU A 68 6.359 4.709 -3.701 1.00 41.51 N ATOM 1083 CA LEU A 68 6.506 5.423 -2.425 1.00 73.51 C ATOM 1084 C LEU A 68 7.287 4.582 -1.403 1.00 2.50 C ATOM 1085 O LEU A 68 7.799 5.108 -0.411 1.00 1.52 O ATOM 1086 CB LEU A 68 5.124 5.771 -1.850 1.00 74.43 C ATOM 1087 CG LEU A 68 4.213 6.599 -2.769 1.00 12.21 C ATOM 1088 CD1 LEU A 68 2.877 6.882 -2.086 1.00 52.54 C ATOM 1089 CD2 LEU A 68 4.900 7.898 -3.181 1.00 52.52 C ATOM 0 H LEU A 68 5.600 4.028 -3.715 1.00 41.51 H new ATOM 0 HA LEU A 68 7.064 6.339 -2.619 1.00 73.51 H new ATOM 0 HB2 LEU A 68 4.610 4.843 -1.599 1.00 74.43 H new ATOM 0 HB3 LEU A 68 5.265 6.319 -0.918 1.00 74.43 H new ATOM 0 HG LEU A 68 4.017 6.020 -3.672 1.00 12.21 H new ATOM 0 HD11 LEU A 68 2.245 7.469 -2.752 1.00 52.54 H new ATOM 0 HD12 LEU A 68 2.381 5.940 -1.853 1.00 52.54 H new ATOM 0 HD13 LEU A 68 3.050 7.439 -1.165 1.00 52.54 H new ATOM 0 HD21 LEU A 68 4.238 8.469 -3.832 1.00 52.52 H new ATOM 0 HD22 LEU A 68 5.131 8.485 -2.292 1.00 52.52 H new ATOM 0 HD23 LEU A 68 5.823 7.668 -3.714 1.00 52.52 H new ATOM 1101 N GLY A 69 7.388 3.282 -1.661 1.00 0.11 N ATOM 1102 CA GLY A 69 7.964 2.355 -0.695 1.00 0.11 C ATOM 1103 C GLY A 69 7.149 1.073 -0.601 1.00 14.34 C ATOM 1104 O GLY A 69 6.537 0.655 -1.578 1.00 72.14 O ATOM 0 H GLY A 69 7.079 2.847 -2.530 1.00 0.11 H new ATOM 0 HA2 GLY A 69 8.988 2.117 -0.983 1.00 0.11 H new ATOM 0 HA3 GLY A 69 8.011 2.831 0.285 1.00 0.11 H new ATOM 1108 N ASN A 70 7.126 0.444 0.563 1.00 53.23 N ATOM 1109 CA ASN A 70 6.335 -0.775 0.747 1.00 31.21 C ATOM 1110 C ASN A 70 4.951 -0.458 1.317 1.00 31.33 C ATOM 1111 O ASN A 70 4.777 0.506 2.051 1.00 65.24 O ATOM 1112 CB ASN A 70 7.079 -1.765 1.641 1.00 12.13 C ATOM 1113 CG ASN A 70 8.354 -2.241 0.985 1.00 10.41 C ATOM 1114 OD1 ASN A 70 9.430 -1.706 1.218 1.00 3.21 O ATOM 1115 ND2 ASN A 70 8.234 -3.227 0.120 1.00 71.01 N ATOM 0 H ASN A 70 7.638 0.749 1.391 1.00 53.23 H new ATOM 0 HA ASN A 70 6.191 -1.235 -0.231 1.00 31.21 H new ATOM 0 HB2 ASN A 70 7.312 -1.293 2.596 1.00 12.13 H new ATOM 0 HB3 ASN A 70 6.437 -2.619 1.856 1.00 12.13 H new ATOM 0 HD21 ASN A 70 9.054 -3.569 -0.381 1.00 71.01 H new ATOM 0 HD22 ASN A 70 7.321 -3.649 -0.049 1.00 71.01 H new ATOM 1122 N VAL A 71 3.960 -1.261 0.954 1.00 25.14 N ATOM 1123 CA VAL A 71 2.587 -1.042 1.415 1.00 14.41 C ATOM 1124 C VAL A 71 1.949 -2.349 1.901 1.00 74.34 C ATOM 1125 O VAL A 71 1.950 -3.348 1.185 1.00 63.04 O ATOM 1126 CB VAL A 71 1.706 -0.436 0.293 1.00 74.13 C ATOM 1127 CG1 VAL A 71 0.302 -0.123 0.808 1.00 30.42 C ATOM 1128 CG2 VAL A 71 2.358 0.812 -0.303 1.00 50.25 C ATOM 0 H VAL A 71 4.076 -2.070 0.343 1.00 25.14 H new ATOM 0 HA VAL A 71 2.641 -0.339 2.246 1.00 14.41 H new ATOM 0 HB VAL A 71 1.616 -1.180 -0.499 1.00 74.13 H new ATOM 0 HG11 VAL A 71 -0.295 0.301 0.001 1.00 30.42 H new ATOM 0 HG12 VAL A 71 -0.168 -1.040 1.164 1.00 30.42 H new ATOM 0 HG13 VAL A 71 0.366 0.593 1.627 1.00 30.42 H new ATOM 0 HG21 VAL A 71 1.719 1.217 -1.088 1.00 50.25 H new ATOM 0 HG22 VAL A 71 2.492 1.561 0.478 1.00 50.25 H new ATOM 0 HG23 VAL A 71 3.328 0.550 -0.725 1.00 50.25 H new ATOM 1138 N ARG A 72 1.415 -2.343 3.120 1.00 62.45 N ATOM 1139 CA ARG A 72 0.729 -3.523 3.662 1.00 45.41 C ATOM 1140 C ARG A 72 -0.788 -3.416 3.454 1.00 65.43 C ATOM 1141 O ARG A 72 -1.435 -2.533 4.014 1.00 50.45 O ATOM 1142 CB ARG A 72 1.047 -3.696 5.152 1.00 11.53 C ATOM 1143 CG ARG A 72 0.441 -4.958 5.756 1.00 22.13 C ATOM 1144 CD ARG A 72 0.898 -5.190 7.191 1.00 62.12 C ATOM 1145 NE ARG A 72 2.310 -5.569 7.273 1.00 31.14 N ATOM 1146 CZ ARG A 72 2.745 -6.627 7.909 1.00 31.42 C ATOM 1147 NH1 ARG A 72 1.917 -7.427 8.497 1.00 13.04 N ATOM 1148 NH2 ARG A 72 4.008 -6.879 7.956 1.00 32.33 N ATOM 0 H ARG A 72 1.441 -1.542 3.751 1.00 62.45 H new ATOM 0 HA ARG A 72 1.091 -4.399 3.124 1.00 45.41 H new ATOM 0 HB2 ARG A 72 2.129 -3.721 5.285 1.00 11.53 H new ATOM 0 HB3 ARG A 72 0.679 -2.827 5.698 1.00 11.53 H new ATOM 0 HG2 ARG A 72 -0.646 -4.884 5.731 1.00 22.13 H new ATOM 0 HG3 ARG A 72 0.716 -5.818 5.146 1.00 22.13 H new ATOM 0 HD2 ARG A 72 0.734 -4.283 7.773 1.00 62.12 H new ATOM 0 HD3 ARG A 72 0.288 -5.973 7.642 1.00 62.12 H new ATOM 0 HE ARG A 72 2.995 -4.974 6.807 1.00 31.14 H new ATOM 0 HH11 ARG A 72 0.915 -7.236 8.468 1.00 13.04 H new ATOM 0 HH12 ARG A 72 2.265 -8.249 8.990 1.00 13.04 H new ATOM 0 HH21 ARG A 72 4.670 -6.253 7.497 1.00 32.33 H new ATOM 0 HH22 ARG A 72 4.345 -7.704 8.452 1.00 32.33 H new ATOM 1162 N VAL A 73 -1.345 -4.328 2.658 1.00 24.42 N ATOM 1163 CA VAL A 73 -2.769 -4.294 2.291 1.00 15.55 C ATOM 1164 C VAL A 73 -3.697 -4.429 3.517 1.00 74.11 C ATOM 1165 O VAL A 73 -3.573 -5.366 4.311 1.00 45.44 O ATOM 1166 CB VAL A 73 -3.105 -5.409 1.268 1.00 32.51 C ATOM 1167 CG1 VAL A 73 -4.572 -5.340 0.843 1.00 20.12 C ATOM 1168 CG2 VAL A 73 -2.184 -5.317 0.050 1.00 61.03 C ATOM 0 H VAL A 73 -0.830 -5.108 2.249 1.00 24.42 H new ATOM 0 HA VAL A 73 -2.946 -3.318 1.840 1.00 15.55 H new ATOM 0 HB VAL A 73 -2.941 -6.372 1.752 1.00 32.51 H new ATOM 0 HG11 VAL A 73 -4.781 -6.133 0.125 1.00 20.12 H new ATOM 0 HG12 VAL A 73 -5.210 -5.465 1.718 1.00 20.12 H new ATOM 0 HG13 VAL A 73 -4.772 -4.372 0.383 1.00 20.12 H new ATOM 0 HG21 VAL A 73 -2.435 -6.108 -0.657 1.00 61.03 H new ATOM 0 HG22 VAL A 73 -2.312 -4.347 -0.430 1.00 61.03 H new ATOM 0 HG23 VAL A 73 -1.148 -5.430 0.368 1.00 61.03 H new ATOM 1178 N THR A 74 -4.630 -3.482 3.652 1.00 73.30 N ATOM 1179 CA THR A 74 -5.574 -3.442 4.784 1.00 3.01 C ATOM 1180 C THR A 74 -6.963 -3.985 4.415 1.00 72.13 C ATOM 1181 O THR A 74 -7.593 -4.691 5.206 1.00 61.13 O ATOM 1182 CB THR A 74 -5.755 -1.999 5.309 1.00 74.02 C ATOM 1183 OG1 THR A 74 -6.176 -1.144 4.237 1.00 33.01 O ATOM 1184 CG2 THR A 74 -4.463 -1.468 5.913 1.00 52.24 C ATOM 0 H THR A 74 -4.756 -2.721 2.984 1.00 73.30 H new ATOM 0 HA THR A 74 -5.136 -4.078 5.553 1.00 3.01 H new ATOM 0 HB THR A 74 -6.516 -2.012 6.090 1.00 74.02 H new ATOM 0 HG1 THR A 74 -6.291 -0.231 4.573 1.00 33.01 H new ATOM 0 HG21 THR A 74 -4.621 -0.452 6.274 1.00 52.24 H new ATOM 0 HG22 THR A 74 -4.161 -2.105 6.744 1.00 52.24 H new ATOM 0 HG23 THR A 74 -3.680 -1.466 5.154 1.00 52.24 H new ATOM 1192 N SER A 75 -7.450 -3.635 3.228 1.00 61.22 N ATOM 1193 CA SER A 75 -8.794 -4.055 2.782 1.00 53.13 C ATOM 1194 C SER A 75 -8.728 -5.232 1.800 1.00 12.42 C ATOM 1195 O SER A 75 -7.648 -5.711 1.456 1.00 64.43 O ATOM 1196 CB SER A 75 -9.538 -2.878 2.131 1.00 14.14 C ATOM 1197 OG SER A 75 -9.752 -1.825 3.062 1.00 75.31 O ATOM 0 H SER A 75 -6.943 -3.063 2.552 1.00 61.22 H new ATOM 0 HA SER A 75 -9.339 -4.384 3.667 1.00 53.13 H new ATOM 0 HB2 SER A 75 -8.963 -2.506 1.283 1.00 14.14 H new ATOM 0 HB3 SER A 75 -10.496 -3.222 1.740 1.00 14.14 H new ATOM 0 HG SER A 75 -10.225 -1.089 2.621 1.00 75.31 H new ATOM 1284 N VAL A 82 -11.239 -1.010 -5.580 1.00 42.05 N ATOM 1285 CA VAL A 82 -10.019 -0.311 -5.164 1.00 62.24 C ATOM 1286 C VAL A 82 -9.306 -1.062 -4.023 1.00 51.24 C ATOM 1287 O VAL A 82 -9.950 -1.679 -3.174 1.00 2.34 O ATOM 1288 CB VAL A 82 -10.337 1.143 -4.714 1.00 3.23 C ATOM 1289 CG1 VAL A 82 -11.277 1.155 -3.507 1.00 53.25 C ATOM 1290 CG2 VAL A 82 -9.052 1.917 -4.417 1.00 53.25 C ATOM 0 HA VAL A 82 -9.355 -0.277 -6.028 1.00 62.24 H new ATOM 0 HB VAL A 82 -10.848 1.643 -5.537 1.00 3.23 H new ATOM 0 HG11 VAL A 82 -11.481 2.185 -3.215 1.00 53.25 H new ATOM 0 HG12 VAL A 82 -12.212 0.660 -3.769 1.00 53.25 H new ATOM 0 HG13 VAL A 82 -10.808 0.629 -2.676 1.00 53.25 H new ATOM 0 HG21 VAL A 82 -9.302 2.931 -4.104 1.00 53.25 H new ATOM 0 HG22 VAL A 82 -8.502 1.417 -3.620 1.00 53.25 H new ATOM 0 HG23 VAL A 82 -8.435 1.956 -5.315 1.00 53.25 H new ATOM 1300 N ILE A 83 -7.974 -1.017 -4.021 1.00 11.04 N ATOM 1301 CA ILE A 83 -7.171 -1.667 -2.974 1.00 54.24 C ATOM 1302 C ILE A 83 -6.647 -0.628 -1.966 1.00 70.42 C ATOM 1303 O ILE A 83 -6.325 0.500 -2.336 1.00 70.23 O ATOM 1304 CB ILE A 83 -5.969 -2.437 -3.590 1.00 22.31 C ATOM 1305 CG1 ILE A 83 -6.440 -3.346 -4.742 1.00 50.30 C ATOM 1306 CG2 ILE A 83 -5.247 -3.259 -2.516 1.00 72.01 C ATOM 1307 CD1 ILE A 83 -5.317 -4.084 -5.443 1.00 2.33 C ATOM 0 H ILE A 83 -7.423 -0.537 -4.733 1.00 11.04 H new ATOM 0 HA ILE A 83 -7.818 -2.376 -2.457 1.00 54.24 H new ATOM 0 HB ILE A 83 -5.266 -1.708 -3.994 1.00 22.31 H new ATOM 0 HG12 ILE A 83 -7.150 -4.074 -4.350 1.00 50.30 H new ATOM 0 HG13 ILE A 83 -6.975 -2.741 -5.473 1.00 50.30 H new ATOM 0 HG21 ILE A 83 -4.409 -3.791 -2.967 1.00 72.01 H new ATOM 0 HG22 ILE A 83 -4.877 -2.594 -1.736 1.00 72.01 H new ATOM 0 HG23 ILE A 83 -5.941 -3.978 -2.081 1.00 72.01 H new ATOM 0 HD11 ILE A 83 -5.730 -4.702 -6.240 1.00 2.33 H new ATOM 0 HD12 ILE A 83 -4.617 -3.364 -5.867 1.00 2.33 H new ATOM 0 HD13 ILE A 83 -4.795 -4.718 -4.726 1.00 2.33 H new ATOM 1319 N ASN A 84 -6.561 -1.016 -0.694 1.00 10.11 N ATOM 1320 CA ASN A 84 -6.088 -0.115 0.371 1.00 70.13 C ATOM 1321 C ASN A 84 -4.942 -0.750 1.176 1.00 5.41 C ATOM 1322 O ASN A 84 -4.863 -1.975 1.296 1.00 52.31 O ATOM 1323 CB ASN A 84 -7.247 0.231 1.312 1.00 41.23 C ATOM 1324 CG ASN A 84 -8.364 0.984 0.612 1.00 33.00 C ATOM 1325 OD1 ASN A 84 -9.265 0.389 0.031 1.00 55.44 O ATOM 1326 ND2 ASN A 84 -8.339 2.297 0.696 1.00 61.22 N ATOM 0 H ASN A 84 -6.812 -1.950 -0.370 1.00 10.11 H new ATOM 0 HA ASN A 84 -5.711 0.793 -0.100 1.00 70.13 H new ATOM 0 HB2 ASN A 84 -7.647 -0.687 1.742 1.00 41.23 H new ATOM 0 HB3 ASN A 84 -6.871 0.833 2.139 1.00 41.23 H new ATOM 0 HD21 ASN A 84 -9.083 2.850 0.271 1.00 61.22 H new ATOM 0 HD22 ASN A 84 -7.575 2.762 1.187 1.00 61.22 H new ATOM 1333 N GLY A 85 -4.059 0.088 1.724 1.00 74.22 N ATOM 1334 CA GLY A 85 -2.949 -0.405 2.540 1.00 70.33 C ATOM 1335 C GLY A 85 -2.236 0.701 3.321 1.00 70.53 C ATOM 1336 O GLY A 85 -2.565 1.873 3.176 1.00 11.33 O ATOM 0 H GLY A 85 -4.091 1.102 1.619 1.00 74.22 H new ATOM 0 HA2 GLY A 85 -3.325 -1.151 3.240 1.00 70.33 H new ATOM 0 HA3 GLY A 85 -2.228 -0.908 1.895 1.00 70.33 H new ATOM 1340 N VAL A 86 -1.263 0.325 4.158 1.00 71.24 N ATOM 1341 CA VAL A 86 -0.497 1.303 4.960 1.00 64.22 C ATOM 1342 C VAL A 86 0.928 1.489 4.408 1.00 41.22 C ATOM 1343 O VAL A 86 1.562 0.522 3.979 1.00 24.33 O ATOM 1344 CB VAL A 86 -0.387 0.869 6.448 1.00 71.34 C ATOM 1345 CG1 VAL A 86 0.077 2.033 7.321 1.00 64.14 C ATOM 1346 CG2 VAL A 86 -1.707 0.295 6.953 1.00 43.23 C ATOM 0 H VAL A 86 -0.983 -0.645 4.302 1.00 71.24 H new ATOM 0 HA VAL A 86 -1.045 2.243 4.895 1.00 64.22 H new ATOM 0 HB VAL A 86 0.363 0.080 6.513 1.00 71.34 H new ATOM 0 HG11 VAL A 86 0.146 1.705 8.358 1.00 64.14 H new ATOM 0 HG12 VAL A 86 1.055 2.375 6.982 1.00 64.14 H new ATOM 0 HG13 VAL A 86 -0.639 2.852 7.247 1.00 64.14 H new ATOM 0 HG21 VAL A 86 -1.600 -0.000 7.997 1.00 43.23 H new ATOM 0 HG22 VAL A 86 -2.488 1.050 6.868 1.00 43.23 H new ATOM 0 HG23 VAL A 86 -1.977 -0.576 6.356 1.00 43.23 H new ATOM 1356 N LEU A 87 1.434 2.725 4.438 1.00 3.12 N ATOM 1357 CA LEU A 87 2.791 3.021 3.952 1.00 15.11 C ATOM 1358 C LEU A 87 3.860 2.570 4.960 1.00 62.44 C ATOM 1359 O LEU A 87 3.951 3.095 6.069 1.00 22.45 O ATOM 1360 CB LEU A 87 2.946 4.522 3.664 1.00 53.30 C ATOM 1361 CG LEU A 87 4.299 4.941 3.054 1.00 74.04 C ATOM 1362 CD1 LEU A 87 4.574 4.178 1.758 1.00 34.24 C ATOM 1363 CD2 LEU A 87 4.331 6.448 2.806 1.00 1.33 C ATOM 0 H LEU A 87 0.929 3.537 4.792 1.00 3.12 H new ATOM 0 HA LEU A 87 2.937 2.462 3.027 1.00 15.11 H new ATOM 0 HB2 LEU A 87 2.150 4.829 2.986 1.00 53.30 H new ATOM 0 HB3 LEU A 87 2.801 5.070 4.595 1.00 53.30 H new ATOM 0 HG LEU A 87 5.084 4.691 3.767 1.00 74.04 H new ATOM 0 HD11 LEU A 87 5.534 4.492 1.348 1.00 34.24 H new ATOM 0 HD12 LEU A 87 4.600 3.108 1.964 1.00 34.24 H new ATOM 0 HD13 LEU A 87 3.785 4.390 1.037 1.00 34.24 H new ATOM 0 HD21 LEU A 87 5.293 6.726 2.375 1.00 1.33 H new ATOM 0 HD22 LEU A 87 3.532 6.720 2.116 1.00 1.33 H new ATOM 0 HD23 LEU A 87 4.190 6.975 3.750 1.00 1.33 H new ATOM 1375 N ILE A 88 4.660 1.588 4.564 1.00 44.34 N ATOM 1376 CA ILE A 88 5.723 1.042 5.412 1.00 4.01 C ATOM 1377 C ILE A 88 7.039 0.902 4.631 1.00 64.02 C ATOM 1378 O ILE A 88 7.109 1.206 3.438 1.00 1.20 O ATOM 1379 CB ILE A 88 5.319 -0.338 5.991 1.00 51.35 C ATOM 1380 CG1 ILE A 88 5.100 -1.344 4.847 1.00 45.22 C ATOM 1381 CG2 ILE A 88 4.066 -0.209 6.862 1.00 5.23 C ATOM 1382 CD1 ILE A 88 4.446 -2.641 5.273 1.00 61.35 C ATOM 0 H ILE A 88 4.594 1.145 3.648 1.00 44.34 H new ATOM 0 HA ILE A 88 5.872 1.743 6.233 1.00 4.01 H new ATOM 0 HB ILE A 88 6.126 -0.708 6.623 1.00 51.35 H new ATOM 0 HG12 ILE A 88 4.484 -0.875 4.080 1.00 45.22 H new ATOM 0 HG13 ILE A 88 6.063 -1.570 4.389 1.00 45.22 H new ATOM 0 HG21 ILE A 88 3.797 -1.188 7.260 1.00 5.23 H new ATOM 0 HG22 ILE A 88 4.265 0.476 7.686 1.00 5.23 H new ATOM 0 HG23 ILE A 88 3.243 0.177 6.260 1.00 5.23 H new ATOM 0 HD11 ILE A 88 4.329 -3.291 4.406 1.00 61.35 H new ATOM 0 HD12 ILE A 88 5.070 -3.136 6.017 1.00 61.35 H new ATOM 0 HD13 ILE A 88 3.467 -2.431 5.703 1.00 61.35 H new ATOM 1394 N ARG A 89 8.083 0.430 5.304 1.00 52.10 N ATOM 1395 CA ARG A 89 9.418 0.312 4.693 1.00 32.55 C ATOM 1396 C ARG A 89 10.108 -1.003 5.108 1.00 21.23 C ATOM 1397 O ARG A 89 11.332 -1.064 5.212 1.00 62.43 O ATOM 1398 CB ARG A 89 10.300 1.514 5.102 1.00 12.32 C ATOM 1399 CG ARG A 89 9.704 2.888 4.777 1.00 21.23 C ATOM 1400 CD ARG A 89 9.593 3.143 3.274 1.00 30.43 C ATOM 1401 NE ARG A 89 10.900 3.281 2.630 1.00 52.20 N ATOM 1402 CZ ARG A 89 11.106 3.945 1.520 1.00 12.25 C ATOM 1403 NH1 ARG A 89 10.125 4.510 0.891 1.00 33.25 N ATOM 1404 NH2 ARG A 89 12.300 4.039 1.037 1.00 50.24 N ATOM 0 H ARG A 89 8.038 0.120 6.275 1.00 52.10 H new ATOM 0 HA ARG A 89 9.291 0.307 3.610 1.00 32.55 H new ATOM 0 HB2 ARG A 89 10.489 1.460 6.174 1.00 12.32 H new ATOM 0 HB3 ARG A 89 11.265 1.425 4.603 1.00 12.32 H new ATOM 0 HG2 ARG A 89 8.715 2.966 5.229 1.00 21.23 H new ATOM 0 HG3 ARG A 89 10.323 3.664 5.228 1.00 21.23 H new ATOM 0 HD2 ARG A 89 9.048 2.322 2.809 1.00 30.43 H new ATOM 0 HD3 ARG A 89 9.011 4.049 3.105 1.00 30.43 H new ATOM 0 HE ARG A 89 11.701 2.832 3.074 1.00 52.20 H new ATOM 0 HH11 ARG A 89 9.176 4.441 1.259 1.00 33.25 H new ATOM 0 HH12 ARG A 89 10.301 5.024 0.028 1.00 33.25 H new ATOM 0 HH21 ARG A 89 13.082 3.596 1.520 1.00 50.24 H new ATOM 0 HH22 ARG A 89 12.461 4.556 0.173 1.00 50.24 H new