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 Single : A 23 THR OG1 : rot 24:sc= 0.0954 USER MOD Single : A 26 ASN : amide:sc= -0.526 K(o=-0.53,f=-4.2!) USER MOD Single : A 32 THR OG1 : rot -69:sc= 0.217 USER MOD Single : A 34 LYS NZ :NH3+ 144:sc= 1.25 (180deg=0.715) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.16 USER MOD Single : A 66 THR OG1 : rot -46:sc= 1.18 USER MOD Single : A 67 ASN : amide:sc= -4.26! C(o=-4.3!,f=-17!) USER MOD Single : A 70 ASN : amide:sc= -0.71 K(o=-0.71,f=-0.057) USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 84 ASN : amide:sc= -0.88 X(o=-0.88,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -1.681 -0.714 -12.456 1.00 33.11 N ATOM 367 CA THR A 23 -2.006 -1.234 -11.114 1.00 55.05 C ATOM 368 C THR A 23 -1.892 -0.144 -10.035 1.00 2.12 C ATOM 369 O THR A 23 -0.802 0.354 -9.755 1.00 34.13 O ATOM 370 CB THR A 23 -1.071 -2.417 -10.743 1.00 3.45 C ATOM 371 OG1 THR A 23 -1.156 -3.448 -11.745 1.00 5.11 O ATOM 372 CG2 THR A 23 -1.431 -3.007 -9.383 1.00 75.33 C ATOM 0 HA THR A 23 -3.039 -1.579 -11.150 1.00 55.05 H new ATOM 0 HB THR A 23 -0.053 -2.030 -10.694 1.00 3.45 H new ATOM 0 HG1 THR A 23 -1.449 -3.056 -12.594 1.00 5.11 H new ATOM 0 HG21 THR A 23 -0.757 -3.833 -9.155 1.00 75.33 H new ATOM 0 HG22 THR A 23 -1.336 -2.238 -8.616 1.00 75.33 H new ATOM 0 HG23 THR A 23 -2.458 -3.372 -9.405 1.00 75.33 H new ATOM 380 N ARG A 24 -3.023 0.209 -9.414 1.00 43.22 N ATOM 381 CA ARG A 24 -3.069 1.296 -8.417 1.00 3.11 C ATOM 382 C ARG A 24 -3.444 0.786 -7.015 1.00 72.43 C ATOM 383 O ARG A 24 -4.024 -0.290 -6.865 1.00 15.41 O ATOM 384 CB ARG A 24 -4.086 2.360 -8.854 1.00 11.11 C ATOM 385 CG ARG A 24 -3.802 2.954 -10.228 1.00 41.12 C ATOM 386 CD ARG A 24 -2.539 3.809 -10.240 1.00 14.44 C ATOM 387 NE ARG A 24 -2.095 4.088 -11.603 1.00 24.12 N ATOM 388 CZ ARG A 24 -1.702 5.249 -12.043 1.00 21.33 C ATOM 389 NH1 ARG A 24 -1.738 6.298 -11.287 1.00 32.33 N ATOM 390 NH2 ARG A 24 -1.295 5.351 -13.262 1.00 15.41 N ATOM 0 H ARG A 24 -3.923 -0.241 -9.582 1.00 43.22 H new ATOM 0 HA ARG A 24 -2.069 1.725 -8.361 1.00 3.11 H new ATOM 0 HB2 ARG A 24 -5.082 1.917 -8.859 1.00 11.11 H new ATOM 0 HB3 ARG A 24 -4.098 3.163 -8.117 1.00 11.11 H new ATOM 0 HG2 ARG A 24 -3.700 2.149 -10.955 1.00 41.12 H new ATOM 0 HG3 ARG A 24 -4.652 3.561 -10.542 1.00 41.12 H new ATOM 0 HD2 ARG A 24 -2.728 4.747 -9.719 1.00 14.44 H new ATOM 0 HD3 ARG A 24 -1.746 3.296 -9.696 1.00 14.44 H new ATOM 0 HE ARG A 24 -2.093 3.311 -12.264 1.00 24.12 H new ATOM 0 HH11 ARG A 24 -2.078 6.224 -10.328 1.00 32.33 H new ATOM 0 HH12 ARG A 24 -1.426 7.199 -11.650 1.00 32.33 H new ATOM 0 HH21 ARG A 24 -1.284 4.529 -13.866 1.00 15.41 H new ATOM 0 HH22 ARG A 24 -0.984 6.253 -13.622 1.00 15.41 H new ATOM 404 N ILE A 25 -3.115 1.580 -5.994 1.00 64.34 N ATOM 405 CA ILE A 25 -3.460 1.263 -4.602 1.00 62.15 C ATOM 406 C ILE A 25 -3.530 2.536 -3.742 1.00 5.30 C ATOM 407 O ILE A 25 -2.656 3.399 -3.818 1.00 41.12 O ATOM 408 CB ILE A 25 -2.433 0.282 -3.970 1.00 63.43 C ATOM 409 CG1 ILE A 25 -2.818 -0.059 -2.516 1.00 21.13 C ATOM 410 CG2 ILE A 25 -1.020 0.865 -4.035 1.00 71.42 C ATOM 411 CD1 ILE A 25 -1.893 -1.058 -1.849 1.00 73.33 C ATOM 0 H ILE A 25 -2.605 2.456 -6.105 1.00 64.34 H new ATOM 0 HA ILE A 25 -4.440 0.787 -4.623 1.00 62.15 H new ATOM 0 HB ILE A 25 -2.449 -0.643 -4.547 1.00 63.43 H new ATOM 0 HG12 ILE A 25 -2.827 0.859 -1.929 1.00 21.13 H new ATOM 0 HG13 ILE A 25 -3.833 -0.456 -2.504 1.00 21.13 H new ATOM 0 HG21 ILE A 25 -0.316 0.163 -3.588 1.00 71.42 H new ATOM 0 HG22 ILE A 25 -0.746 1.040 -5.075 1.00 71.42 H new ATOM 0 HG23 ILE A 25 -0.990 1.808 -3.488 1.00 71.42 H new ATOM 0 HD11 ILE A 25 -2.232 -1.244 -0.830 1.00 73.33 H new ATOM 0 HD12 ILE A 25 -1.901 -1.992 -2.410 1.00 73.33 H new ATOM 0 HD13 ILE A 25 -0.880 -0.657 -1.827 1.00 73.33 H new ATOM 423 N ASN A 26 -4.577 2.659 -2.936 1.00 3.31 N ATOM 424 CA ASN A 26 -4.684 3.768 -1.988 1.00 1.22 C ATOM 425 C ASN A 26 -3.778 3.516 -0.772 1.00 25.15 C ATOM 426 O ASN A 26 -4.106 2.719 0.112 1.00 63.44 O ATOM 427 CB ASN A 26 -6.138 3.948 -1.545 1.00 33.34 C ATOM 428 CG ASN A 26 -7.051 4.327 -2.696 1.00 43.52 C ATOM 429 OD1 ASN A 26 -6.780 4.020 -3.851 1.00 65.51 O ATOM 430 ND2 ASN A 26 -8.152 4.986 -2.393 1.00 70.13 N ATOM 0 H ASN A 26 -5.363 2.009 -2.917 1.00 3.31 H new ATOM 0 HA ASN A 26 -4.357 4.684 -2.480 1.00 1.22 H new ATOM 0 HB2 ASN A 26 -6.494 3.023 -1.092 1.00 33.34 H new ATOM 0 HB3 ASN A 26 -6.188 4.719 -0.776 1.00 33.34 H new ATOM 0 HD21 ASN A 26 -8.805 5.254 -3.129 1.00 70.13 H new ATOM 0 HD22 ASN A 26 -8.351 5.228 -1.422 1.00 70.13 H new ATOM 437 N VAL A 27 -2.637 4.194 -0.742 1.00 70.31 N ATOM 438 CA VAL A 27 -1.637 3.997 0.311 1.00 15.42 C ATOM 439 C VAL A 27 -1.813 5.003 1.455 1.00 35.12 C ATOM 440 O VAL A 27 -1.718 6.213 1.255 1.00 3.10 O ATOM 441 CB VAL A 27 -0.201 4.118 -0.257 1.00 24.30 C ATOM 442 CG1 VAL A 27 0.841 3.867 0.830 1.00 5.42 C ATOM 443 CG2 VAL A 27 0.000 3.163 -1.432 1.00 53.12 C ATOM 0 H VAL A 27 -2.376 4.891 -1.439 1.00 70.31 H new ATOM 0 HA VAL A 27 -1.787 2.991 0.704 1.00 15.42 H new ATOM 0 HB VAL A 27 -0.068 5.137 -0.620 1.00 24.30 H new ATOM 0 HG11 VAL A 27 1.840 3.958 0.404 1.00 5.42 H new ATOM 0 HG12 VAL A 27 0.718 4.600 1.628 1.00 5.42 H new ATOM 0 HG13 VAL A 27 0.709 2.864 1.235 1.00 5.42 H new ATOM 0 HG21 VAL A 27 1.015 3.266 -1.815 1.00 53.12 H new ATOM 0 HG22 VAL A 27 -0.161 2.138 -1.099 1.00 53.12 H new ATOM 0 HG23 VAL A 27 -0.711 3.403 -2.222 1.00 53.12 H new ATOM 453 N VAL A 28 -2.068 4.494 2.654 1.00 24.12 N ATOM 454 CA VAL A 28 -2.201 5.334 3.842 1.00 15.20 C ATOM 455 C VAL A 28 -0.869 5.410 4.606 1.00 54.40 C ATOM 456 O VAL A 28 -0.372 4.402 5.110 1.00 21.24 O ATOM 457 CB VAL A 28 -3.296 4.791 4.793 1.00 41.52 C ATOM 458 CG1 VAL A 28 -3.502 5.734 5.980 1.00 74.30 C ATOM 459 CG2 VAL A 28 -4.606 4.570 4.039 1.00 11.34 C ATOM 0 H VAL A 28 -2.188 3.497 2.832 1.00 24.12 H new ATOM 0 HA VAL A 28 -2.486 6.330 3.503 1.00 15.20 H new ATOM 0 HB VAL A 28 -2.962 3.829 5.181 1.00 41.52 H new ATOM 0 HG11 VAL A 28 -4.276 5.332 6.634 1.00 74.30 H new ATOM 0 HG12 VAL A 28 -2.569 5.828 6.536 1.00 74.30 H new ATOM 0 HG13 VAL A 28 -3.808 6.715 5.617 1.00 74.30 H new ATOM 0 HG21 VAL A 28 -5.361 4.188 4.726 1.00 11.34 H new ATOM 0 HG22 VAL A 28 -4.946 5.515 3.615 1.00 11.34 H new ATOM 0 HG23 VAL A 28 -4.447 3.849 3.237 1.00 11.34 H new ATOM 469 N ASP A 29 -0.286 6.601 4.675 1.00 2.12 N ATOM 470 CA ASP A 29 0.961 6.798 5.413 1.00 41.23 C ATOM 471 C ASP A 29 0.680 6.992 6.914 1.00 31.32 C ATOM 472 O ASP A 29 -0.014 7.930 7.304 1.00 41.31 O ATOM 473 CB ASP A 29 1.725 7.999 4.855 1.00 50.42 C ATOM 474 CG ASP A 29 3.014 8.265 5.614 1.00 53.13 C ATOM 475 OD1 ASP A 29 3.908 7.397 5.601 1.00 43.43 O ATOM 476 OD2 ASP A 29 3.138 9.343 6.226 1.00 62.52 O ATOM 0 H ASP A 29 -0.653 7.443 4.232 1.00 2.12 H new ATOM 0 HA ASP A 29 1.576 5.906 5.292 1.00 41.23 H new ATOM 0 HB2 ASP A 29 1.954 7.825 3.804 1.00 50.42 H new ATOM 0 HB3 ASP A 29 1.090 8.884 4.900 1.00 50.42 H new ATOM 481 N PRO A 30 1.220 6.111 7.777 1.00 32.52 N ATOM 482 CA PRO A 30 0.963 6.158 9.227 1.00 61.23 C ATOM 483 C PRO A 30 1.653 7.341 9.933 1.00 31.03 C ATOM 484 O PRO A 30 1.290 7.703 11.054 1.00 62.55 O ATOM 485 CB PRO A 30 1.540 4.822 9.717 1.00 41.34 C ATOM 486 CG PRO A 30 2.625 4.512 8.742 1.00 42.40 C ATOM 487 CD PRO A 30 2.117 4.999 7.413 1.00 50.31 C ATOM 0 HA PRO A 30 -0.095 6.300 9.446 1.00 61.23 H new ATOM 0 HB2 PRO A 30 1.928 4.904 10.732 1.00 41.34 H new ATOM 0 HB3 PRO A 30 0.780 4.041 9.729 1.00 41.34 H new ATOM 0 HG2 PRO A 30 3.554 5.013 9.015 1.00 42.40 H new ATOM 0 HG3 PRO A 30 2.835 3.443 8.715 1.00 42.40 H new ATOM 0 HD2 PRO A 30 2.931 5.333 6.770 1.00 50.31 H new ATOM 0 HD3 PRO A 30 1.586 4.214 6.874 1.00 50.31 H new ATOM 495 N GLU A 31 2.642 7.945 9.272 1.00 11.25 N ATOM 496 CA GLU A 31 3.396 9.059 9.859 1.00 43.04 C ATOM 497 C GLU A 31 2.657 10.397 9.702 1.00 0.23 C ATOM 498 O GLU A 31 2.576 11.185 10.645 1.00 3.22 O ATOM 499 CB GLU A 31 4.786 9.145 9.214 1.00 42.22 C ATOM 500 CG GLU A 31 5.654 7.911 9.450 1.00 54.35 C ATOM 501 CD GLU A 31 5.979 7.694 10.920 1.00 60.45 C ATOM 502 OE1 GLU A 31 7.006 8.231 11.391 1.00 4.03 O ATOM 503 OE2 GLU A 31 5.214 6.986 11.612 1.00 55.44 O ATOM 0 H GLU A 31 2.941 7.684 8.332 1.00 11.25 H new ATOM 0 HA GLU A 31 3.499 8.865 10.927 1.00 43.04 H new ATOM 0 HB2 GLU A 31 4.669 9.295 8.141 1.00 42.22 H new ATOM 0 HB3 GLU A 31 5.303 10.021 9.604 1.00 42.22 H new ATOM 0 HG2 GLU A 31 5.141 7.031 9.062 1.00 54.35 H new ATOM 0 HG3 GLU A 31 6.582 8.012 8.888 1.00 54.35 H new ATOM 510 N THR A 32 2.117 10.647 8.511 1.00 15.40 N ATOM 511 CA THR A 32 1.377 11.888 8.235 1.00 53.31 C ATOM 512 C THR A 32 -0.138 11.672 8.305 1.00 10.12 C ATOM 513 O THR A 32 -0.897 12.592 8.616 1.00 73.33 O ATOM 514 CB THR A 32 1.720 12.458 6.840 1.00 51.24 C ATOM 515 OG1 THR A 32 1.376 11.503 5.824 1.00 11.22 O ATOM 516 CG2 THR A 32 3.202 12.803 6.734 1.00 42.42 C ATOM 0 H THR A 32 2.175 10.009 7.717 1.00 15.40 H new ATOM 0 HA THR A 32 1.681 12.597 9.005 1.00 53.31 H new ATOM 0 HB THR A 32 1.143 13.372 6.698 1.00 51.24 H new ATOM 0 HG1 THR A 32 1.977 10.731 5.883 1.00 11.22 H new ATOM 0 HG21 THR A 32 3.413 13.202 5.742 1.00 42.42 H new ATOM 0 HG22 THR A 32 3.457 13.549 7.486 1.00 42.42 H new ATOM 0 HG23 THR A 32 3.797 11.905 6.898 1.00 42.42 H new ATOM 524 N GLY A 33 -0.574 10.449 8.013 1.00 62.22 N ATOM 525 CA GLY A 33 -2.001 10.138 7.991 1.00 4.41 C ATOM 526 C GLY A 33 -2.659 10.453 6.650 1.00 1.33 C ATOM 527 O GLY A 33 -3.873 10.651 6.584 1.00 15.32 O ATOM 0 H GLY A 33 0.035 9.662 7.790 1.00 62.22 H new ATOM 0 HA2 GLY A 33 -2.141 9.081 8.219 1.00 4.41 H new ATOM 0 HA3 GLY A 33 -2.503 10.702 8.777 1.00 4.41 H new ATOM 531 N LYS A 34 -1.860 10.507 5.583 1.00 53.43 N ATOM 532 CA LYS A 34 -2.372 10.808 4.238 1.00 73.25 C ATOM 533 C LYS A 34 -2.846 9.539 3.509 1.00 32.23 C ATOM 534 O LYS A 34 -2.272 8.462 3.683 1.00 21.45 O ATOM 535 CB LYS A 34 -1.277 11.483 3.396 1.00 42.23 C ATOM 536 CG LYS A 34 -0.063 10.585 3.141 1.00 5.23 C ATOM 537 CD LYS A 34 0.935 11.204 2.167 1.00 51.35 C ATOM 538 CE LYS A 34 2.134 10.285 1.936 1.00 63.14 C ATOM 539 NZ LYS A 34 3.101 10.855 0.962 1.00 73.22 N ATOM 0 H LYS A 34 -0.853 10.346 5.621 1.00 53.43 H new ATOM 0 HA LYS A 34 -3.224 11.477 4.359 1.00 73.25 H new ATOM 0 HB2 LYS A 34 -1.701 11.788 2.439 1.00 42.23 H new ATOM 0 HB3 LYS A 34 -0.948 12.391 3.902 1.00 42.23 H new ATOM 0 HG2 LYS A 34 0.438 10.382 4.087 1.00 5.23 H new ATOM 0 HG3 LYS A 34 -0.402 9.627 2.747 1.00 5.23 H new ATOM 0 HD2 LYS A 34 0.441 11.405 1.217 1.00 51.35 H new ATOM 0 HD3 LYS A 34 1.279 12.162 2.556 1.00 51.35 H new ATOM 0 HE2 LYS A 34 2.640 10.106 2.885 1.00 63.14 H new ATOM 0 HE3 LYS A 34 1.784 9.318 1.574 1.00 63.14 H new ATOM 0 HZ1 LYS A 34 4.069 10.607 1.249 1.00 73.22 H new ATOM 0 HZ2 LYS A 34 2.910 10.467 0.016 1.00 73.22 H new ATOM 0 HZ3 LYS A 34 3.001 11.890 0.939 1.00 73.22 H new ATOM 553 N VAL A 35 -3.889 9.670 2.694 1.00 74.43 N ATOM 554 CA VAL A 35 -4.312 8.588 1.797 1.00 4.43 C ATOM 555 C VAL A 35 -3.905 8.922 0.352 1.00 15.35 C ATOM 556 O VAL A 35 -4.617 9.632 -0.359 1.00 54.15 O ATOM 557 CB VAL A 35 -5.844 8.341 1.864 1.00 54.31 C ATOM 558 CG1 VAL A 35 -6.250 7.166 0.968 1.00 22.11 C ATOM 559 CG2 VAL A 35 -6.290 8.109 3.311 1.00 4.31 C ATOM 0 H VAL A 35 -4.460 10.513 2.633 1.00 74.43 H new ATOM 0 HA VAL A 35 -3.814 7.675 2.124 1.00 4.43 H new ATOM 0 HB VAL A 35 -6.349 9.232 1.492 1.00 54.31 H new ATOM 0 HG11 VAL A 35 -7.327 7.014 1.033 1.00 22.11 H new ATOM 0 HG12 VAL A 35 -5.976 7.384 -0.064 1.00 22.11 H new ATOM 0 HG13 VAL A 35 -5.736 6.263 1.297 1.00 22.11 H new ATOM 0 HG21 VAL A 35 -7.366 7.938 3.337 1.00 4.31 H new ATOM 0 HG22 VAL A 35 -5.774 7.238 3.716 1.00 4.31 H new ATOM 0 HG23 VAL A 35 -6.047 8.986 3.912 1.00 4.31 H new ATOM 569 N GLU A 36 -2.740 8.431 -0.060 1.00 43.03 N ATOM 570 CA GLU A 36 -2.169 8.755 -1.372 1.00 44.04 C ATOM 571 C GLU A 36 -2.176 7.532 -2.304 1.00 62.21 C ATOM 572 O GLU A 36 -1.642 6.477 -1.967 1.00 35.11 O ATOM 573 CB GLU A 36 -0.740 9.292 -1.182 1.00 21.32 C ATOM 574 CG GLU A 36 -0.006 9.619 -2.477 1.00 55.10 C ATOM 575 CD GLU A 36 1.279 10.402 -2.236 1.00 42.25 C ATOM 576 OE1 GLU A 36 2.138 9.930 -1.465 1.00 42.42 O ATOM 577 OE2 GLU A 36 1.422 11.510 -2.794 1.00 13.32 O ATOM 0 H GLU A 36 -2.165 7.801 0.499 1.00 43.03 H new ATOM 0 HA GLU A 36 -2.784 9.521 -1.845 1.00 44.04 H new ATOM 0 HB2 GLU A 36 -0.783 10.191 -0.567 1.00 21.32 H new ATOM 0 HB3 GLU A 36 -0.160 8.554 -0.628 1.00 21.32 H new ATOM 0 HG2 GLU A 36 0.229 8.693 -3.002 1.00 55.10 H new ATOM 0 HG3 GLU A 36 -0.663 10.196 -3.128 1.00 55.10 H new ATOM 584 N ILE A 37 -2.788 7.682 -3.475 1.00 23.31 N ATOM 585 CA ILE A 37 -2.913 6.576 -4.433 1.00 12.33 C ATOM 586 C ILE A 37 -1.611 6.363 -5.227 1.00 43.45 C ATOM 587 O ILE A 37 -1.217 7.210 -6.030 1.00 24.52 O ATOM 588 CB ILE A 37 -4.083 6.824 -5.419 1.00 75.04 C ATOM 589 CG1 ILE A 37 -5.371 7.155 -4.643 1.00 61.01 C ATOM 590 CG2 ILE A 37 -4.292 5.601 -6.317 1.00 2.12 C ATOM 591 CD1 ILE A 37 -6.543 7.525 -5.528 1.00 54.43 C ATOM 0 H ILE A 37 -3.207 8.558 -3.788 1.00 23.31 H new ATOM 0 HA ILE A 37 -3.117 5.676 -3.853 1.00 12.33 H new ATOM 0 HB ILE A 37 -3.833 7.675 -6.053 1.00 75.04 H new ATOM 0 HG12 ILE A 37 -5.647 6.295 -4.032 1.00 61.01 H new ATOM 0 HG13 ILE A 37 -5.170 7.980 -3.960 1.00 61.01 H new ATOM 0 HG21 ILE A 37 -5.117 5.791 -7.004 1.00 2.12 H new ATOM 0 HG22 ILE A 37 -3.383 5.408 -6.886 1.00 2.12 H new ATOM 0 HG23 ILE A 37 -4.525 4.733 -5.701 1.00 2.12 H new ATOM 0 HD11 ILE A 37 -7.412 7.744 -4.908 1.00 54.43 H new ATOM 0 HD12 ILE A 37 -6.289 8.404 -6.120 1.00 54.43 H new ATOM 0 HD13 ILE A 37 -6.773 6.693 -6.194 1.00 54.43 H new ATOM 603 N ALA A 38 -0.957 5.226 -5.000 1.00 2.44 N ATOM 604 CA ALA A 38 0.307 4.890 -5.672 1.00 52.13 C ATOM 605 C ALA A 38 0.154 3.683 -6.612 1.00 45.03 C ATOM 606 O ALA A 38 -0.880 3.017 -6.622 1.00 71.31 O ATOM 607 CB ALA A 38 1.381 4.606 -4.630 1.00 25.41 C ATOM 0 H ALA A 38 -1.282 4.511 -4.349 1.00 2.44 H new ATOM 0 HA ALA A 38 0.599 5.745 -6.282 1.00 52.13 H new ATOM 0 HB1 ALA A 38 2.317 4.357 -5.130 1.00 25.41 H new ATOM 0 HB2 ALA A 38 1.526 5.489 -4.007 1.00 25.41 H new ATOM 0 HB3 ALA A 38 1.070 3.769 -4.006 1.00 25.41 H new ATOM 613 N GLU A 39 1.190 3.413 -7.407 1.00 63.32 N ATOM 614 CA GLU A 39 1.195 2.255 -8.308 1.00 42.45 C ATOM 615 C GLU A 39 1.979 1.079 -7.692 1.00 1.13 C ATOM 616 O GLU A 39 3.057 1.272 -7.120 1.00 42.40 O ATOM 617 CB GLU A 39 1.810 2.618 -9.673 1.00 21.41 C ATOM 618 CG GLU A 39 1.141 3.790 -10.390 1.00 22.34 C ATOM 619 CD GLU A 39 1.513 5.145 -9.807 1.00 1.40 C ATOM 620 OE1 GLU A 39 2.686 5.550 -9.949 1.00 71.54 O ATOM 621 OE2 GLU A 39 0.644 5.814 -9.205 1.00 24.13 O ATOM 0 H GLU A 39 2.037 3.979 -7.447 1.00 63.32 H new ATOM 0 HA GLU A 39 0.158 1.954 -8.454 1.00 42.45 H new ATOM 0 HB2 GLU A 39 2.864 2.854 -9.529 1.00 21.41 H new ATOM 0 HB3 GLU A 39 1.765 1.742 -10.320 1.00 21.41 H new ATOM 0 HG2 GLU A 39 1.418 3.768 -11.444 1.00 22.34 H new ATOM 0 HG3 GLU A 39 0.059 3.666 -10.342 1.00 22.34 H new ATOM 628 N ILE A 40 1.436 -0.135 -7.815 1.00 22.23 N ATOM 629 CA ILE A 40 2.098 -1.343 -7.288 1.00 11.05 C ATOM 630 C ILE A 40 3.010 -1.987 -8.341 1.00 61.51 C ATOM 631 O ILE A 40 2.539 -2.473 -9.368 1.00 11.35 O ATOM 632 CB ILE A 40 1.073 -2.408 -6.816 1.00 43.24 C ATOM 633 CG1 ILE A 40 0.136 -1.826 -5.749 1.00 13.02 C ATOM 634 CG2 ILE A 40 1.787 -3.652 -6.282 1.00 41.31 C ATOM 635 CD1 ILE A 40 -0.926 -2.797 -5.269 1.00 74.23 C ATOM 0 H ILE A 40 0.542 -0.313 -8.273 1.00 22.23 H new ATOM 0 HA ILE A 40 2.692 -1.012 -6.436 1.00 11.05 H new ATOM 0 HB ILE A 40 0.472 -2.702 -7.677 1.00 43.24 H new ATOM 0 HG12 ILE A 40 0.731 -1.502 -4.895 1.00 13.02 H new ATOM 0 HG13 ILE A 40 -0.352 -0.939 -6.153 1.00 13.02 H new ATOM 0 HG21 ILE A 40 1.048 -4.384 -5.957 1.00 41.31 H new ATOM 0 HG22 ILE A 40 2.404 -4.084 -7.070 1.00 41.31 H new ATOM 0 HG23 ILE A 40 2.419 -3.375 -5.438 1.00 41.31 H new ATOM 0 HD11 ILE A 40 -1.548 -2.313 -4.517 1.00 74.23 H new ATOM 0 HD12 ILE A 40 -1.547 -3.103 -6.111 1.00 74.23 H new ATOM 0 HD13 ILE A 40 -0.447 -3.674 -4.834 1.00 74.23 H new ATOM 647 N ARG A 41 4.314 -1.987 -8.080 1.00 54.00 N ATOM 648 CA ARG A 41 5.282 -2.607 -8.990 1.00 54.20 C ATOM 649 C ARG A 41 5.409 -4.124 -8.761 1.00 52.53 C ATOM 650 O ARG A 41 5.422 -4.905 -9.711 1.00 54.30 O ATOM 651 CB ARG A 41 6.648 -1.921 -8.856 1.00 62.33 C ATOM 652 CG ARG A 41 6.651 -0.496 -9.400 1.00 63.33 C ATOM 653 CD ARG A 41 8.011 0.177 -9.248 1.00 24.05 C ATOM 654 NE ARG A 41 8.099 1.395 -10.048 1.00 54.12 N ATOM 655 CZ ARG A 41 8.796 2.447 -9.728 1.00 3.00 C ATOM 656 NH1 ARG A 41 9.464 2.500 -8.618 1.00 22.25 N ATOM 657 NH2 ARG A 41 8.827 3.457 -10.529 1.00 53.42 N ATOM 0 H ARG A 41 4.728 -1.566 -7.248 1.00 54.00 H new ATOM 0 HA ARG A 41 4.911 -2.470 -10.006 1.00 54.20 H new ATOM 0 HB2 ARG A 41 6.939 -1.904 -7.806 1.00 62.33 H new ATOM 0 HB3 ARG A 41 7.398 -2.509 -9.386 1.00 62.33 H new ATOM 0 HG2 ARG A 41 6.371 -0.511 -10.453 1.00 63.33 H new ATOM 0 HG3 ARG A 41 5.896 0.092 -8.877 1.00 63.33 H new ATOM 0 HD2 ARG A 41 8.184 0.417 -8.199 1.00 24.05 H new ATOM 0 HD3 ARG A 41 8.796 -0.516 -9.551 1.00 24.05 H new ATOM 0 HE ARG A 41 7.575 1.424 -10.923 1.00 54.12 H new ATOM 0 HH11 ARG A 41 9.450 1.708 -7.976 1.00 22.25 H new ATOM 0 HH12 ARG A 41 10.004 3.334 -8.387 1.00 22.25 H new ATOM 0 HH21 ARG A 41 8.308 3.428 -11.406 1.00 53.42 H new ATOM 0 HH22 ARG A 41 9.371 4.285 -10.285 1.00 53.42 H new ATOM 671 N ASN A 42 5.509 -4.536 -7.499 1.00 24.42 N ATOM 672 CA ASN A 42 5.632 -5.961 -7.161 1.00 4.14 C ATOM 673 C ASN A 42 4.526 -6.415 -6.199 1.00 14.03 C ATOM 674 O ASN A 42 4.450 -5.950 -5.062 1.00 13.33 O ATOM 675 CB ASN A 42 7.007 -6.258 -6.542 1.00 50.54 C ATOM 676 CG ASN A 42 8.140 -6.137 -7.543 1.00 52.20 C ATOM 677 OD1 ASN A 42 8.506 -7.107 -8.202 1.00 43.31 O ATOM 678 ND2 ASN A 42 8.708 -4.956 -7.663 1.00 5.14 N ATOM 0 H ASN A 42 5.508 -3.910 -6.694 1.00 24.42 H new ATOM 0 HA ASN A 42 5.527 -6.520 -8.091 1.00 4.14 H new ATOM 0 HB2 ASN A 42 7.184 -5.571 -5.715 1.00 50.54 H new ATOM 0 HB3 ASN A 42 7.003 -7.265 -6.125 1.00 50.54 H new ATOM 0 HD21 ASN A 42 9.478 -4.825 -8.319 1.00 5.14 H new ATOM 0 HD22 ASN A 42 8.379 -4.172 -7.100 1.00 5.14 H new ATOM 685 N VAL A 43 3.666 -7.319 -6.673 1.00 65.21 N ATOM 686 CA VAL A 43 2.636 -7.938 -5.823 1.00 25.23 C ATOM 687 C VAL A 43 3.272 -8.910 -4.813 1.00 62.23 C ATOM 688 O VAL A 43 2.765 -9.103 -3.709 1.00 31.15 O ATOM 689 CB VAL A 43 1.580 -8.688 -6.682 1.00 2.54 C ATOM 690 CG1 VAL A 43 0.583 -9.442 -5.803 1.00 72.14 C ATOM 691 CG2 VAL A 43 0.859 -7.713 -7.616 1.00 73.42 C ATOM 0 H VAL A 43 3.659 -7.641 -7.641 1.00 65.21 H new ATOM 0 HA VAL A 43 2.136 -7.138 -5.276 1.00 25.23 H new ATOM 0 HB VAL A 43 2.103 -9.425 -7.291 1.00 2.54 H new ATOM 0 HG11 VAL A 43 -0.142 -9.956 -6.434 1.00 72.14 H new ATOM 0 HG12 VAL A 43 1.115 -10.172 -5.193 1.00 72.14 H new ATOM 0 HG13 VAL A 43 0.064 -8.737 -5.154 1.00 72.14 H new ATOM 0 HG21 VAL A 43 0.123 -8.255 -8.210 1.00 73.42 H new ATOM 0 HG22 VAL A 43 0.356 -6.948 -7.025 1.00 73.42 H new ATOM 0 HG23 VAL A 43 1.584 -7.241 -8.279 1.00 73.42 H new ATOM 933 N ILE A 58 -3.080 -10.207 -4.206 1.00 55.31 N ATOM 934 CA ILE A 58 -2.997 -9.226 -3.120 1.00 43.22 C ATOM 935 C ILE A 58 -4.059 -9.512 -2.042 1.00 32.04 C ATOM 936 O ILE A 58 -5.216 -9.783 -2.361 1.00 44.22 O ATOM 937 CB ILE A 58 -3.194 -7.792 -3.675 1.00 72.03 C ATOM 938 CG1 ILE A 58 -2.146 -7.490 -4.760 1.00 52.33 C ATOM 939 CG2 ILE A 58 -3.128 -6.760 -2.553 1.00 5.03 C ATOM 940 CD1 ILE A 58 -2.316 -6.139 -5.425 1.00 64.22 C ATOM 0 HA ILE A 58 -2.008 -9.305 -2.668 1.00 43.22 H new ATOM 0 HB ILE A 58 -4.184 -7.731 -4.126 1.00 72.03 H new ATOM 0 HG12 ILE A 58 -1.152 -7.541 -4.315 1.00 52.33 H new ATOM 0 HG13 ILE A 58 -2.194 -8.267 -5.523 1.00 52.33 H new ATOM 0 HG21 ILE A 58 -3.269 -5.762 -2.968 1.00 5.03 H new ATOM 0 HG22 ILE A 58 -3.912 -6.964 -1.824 1.00 5.03 H new ATOM 0 HG23 ILE A 58 -2.155 -6.816 -2.064 1.00 5.03 H new ATOM 0 HD11 ILE A 58 -1.539 -6.003 -6.177 1.00 64.22 H new ATOM 0 HD12 ILE A 58 -3.295 -6.089 -5.902 1.00 64.22 H new ATOM 0 HD13 ILE A 58 -2.237 -5.352 -4.675 1.00 64.22 H new ATOM 952 N THR A 59 -3.670 -9.461 -0.767 1.00 3.45 N ATOM 953 CA THR A 59 -4.608 -9.745 0.332 1.00 65.44 C ATOM 954 C THR A 59 -4.290 -8.929 1.594 1.00 24.32 C ATOM 955 O THR A 59 -3.256 -8.265 1.677 1.00 0.41 O ATOM 956 CB THR A 59 -4.616 -11.251 0.695 1.00 25.51 C ATOM 957 OG1 THR A 59 -5.653 -11.531 1.651 1.00 63.21 O ATOM 958 CG2 THR A 59 -3.265 -11.692 1.258 1.00 60.21 C ATOM 0 H THR A 59 -2.723 -9.229 -0.467 1.00 3.45 H new ATOM 0 HA THR A 59 -5.593 -9.454 -0.032 1.00 65.44 H new ATOM 0 HB THR A 59 -4.808 -11.811 -0.220 1.00 25.51 H new ATOM 0 HG1 THR A 59 -5.647 -12.486 1.870 1.00 63.21 H new ATOM 0 HG21 THR A 59 -3.302 -12.753 1.503 1.00 60.21 H new ATOM 0 HG22 THR A 59 -2.487 -11.518 0.515 1.00 60.21 H new ATOM 0 HG23 THR A 59 -3.041 -11.119 2.158 1.00 60.21 H new ATOM 966 N ARG A 60 -5.181 -9.002 2.582 1.00 71.45 N ATOM 967 CA ARG A 60 -5.024 -8.257 3.836 1.00 20.23 C ATOM 968 C ARG A 60 -3.910 -8.858 4.709 1.00 64.54 C ATOM 969 O ARG A 60 -4.014 -9.992 5.179 1.00 32.31 O ATOM 970 CB ARG A 60 -6.355 -8.250 4.605 1.00 63.22 C ATOM 971 CG ARG A 60 -6.296 -7.558 5.967 1.00 60.14 C ATOM 972 CD ARG A 60 -7.664 -7.538 6.645 1.00 61.31 C ATOM 973 NE ARG A 60 -7.613 -6.973 7.993 1.00 51.21 N ATOM 974 CZ ARG A 60 -8.670 -6.602 8.671 1.00 43.43 C ATOM 975 NH1 ARG A 60 -9.851 -6.674 8.144 1.00 32.21 N ATOM 976 NH2 ARG A 60 -8.545 -6.149 9.876 1.00 24.44 N ATOM 0 H ARG A 60 -6.025 -9.573 2.540 1.00 71.45 H new ATOM 0 HA ARG A 60 -4.740 -7.233 3.592 1.00 20.23 H new ATOM 0 HB2 ARG A 60 -7.111 -7.757 3.994 1.00 63.22 H new ATOM 0 HB3 ARG A 60 -6.683 -9.280 4.748 1.00 63.22 H new ATOM 0 HG2 ARG A 60 -5.579 -8.073 6.607 1.00 60.14 H new ATOM 0 HG3 ARG A 60 -5.936 -6.537 5.842 1.00 60.14 H new ATOM 0 HD2 ARG A 60 -8.359 -6.958 6.037 1.00 61.31 H new ATOM 0 HD3 ARG A 60 -8.056 -8.554 6.695 1.00 61.31 H new ATOM 0 HE ARG A 60 -6.699 -6.861 8.431 1.00 51.21 H new ATOM 0 HH11 ARG A 60 -9.964 -7.022 7.192 1.00 32.21 H new ATOM 0 HH12 ARG A 60 -10.668 -6.382 8.681 1.00 32.21 H new ATOM 0 HH21 ARG A 60 -7.621 -6.080 10.301 1.00 24.44 H new ATOM 0 HH22 ARG A 60 -9.371 -5.861 10.401 1.00 24.44 H new ATOM 990 N GLY A 61 -2.852 -8.083 4.939 1.00 32.34 N ATOM 991 CA GLY A 61 -1.708 -8.570 5.706 1.00 2.42 C ATOM 992 C GLY A 61 -0.469 -8.792 4.846 1.00 4.24 C ATOM 993 O GLY A 61 0.616 -9.075 5.364 1.00 34.01 O ATOM 0 H GLY A 61 -2.763 -7.122 4.608 1.00 32.34 H new ATOM 0 HA2 GLY A 61 -1.474 -7.854 6.494 1.00 2.42 H new ATOM 0 HA3 GLY A 61 -1.977 -9.506 6.195 1.00 2.42 H new ATOM 997 N ALA A 62 -0.632 -8.673 3.530 1.00 14.31 N ATOM 998 CA ALA A 62 0.484 -8.818 2.593 1.00 60.21 C ATOM 999 C ALA A 62 1.155 -7.465 2.306 1.00 52.35 C ATOM 1000 O ALA A 62 0.480 -6.444 2.166 1.00 73.32 O ATOM 1001 CB ALA A 62 0.002 -9.457 1.292 1.00 42.23 C ATOM 0 H ALA A 62 -1.529 -8.476 3.086 1.00 14.31 H new ATOM 0 HA ALA A 62 1.227 -9.468 3.055 1.00 60.21 H new ATOM 0 HB1 ALA A 62 0.841 -9.559 0.604 1.00 42.23 H new ATOM 0 HB2 ALA A 62 -0.416 -10.441 1.503 1.00 42.23 H new ATOM 0 HB3 ALA A 62 -0.764 -8.827 0.839 1.00 42.23 H new ATOM 1007 N VAL A 63 2.484 -7.460 2.232 1.00 11.34 N ATOM 1008 CA VAL A 63 3.242 -6.236 1.945 1.00 51.05 C ATOM 1009 C VAL A 63 3.681 -6.183 0.472 1.00 45.44 C ATOM 1010 O VAL A 63 4.495 -6.990 0.024 1.00 64.43 O ATOM 1011 CB VAL A 63 4.491 -6.116 2.859 1.00 63.21 C ATOM 1012 CG1 VAL A 63 5.265 -4.829 2.566 1.00 24.11 C ATOM 1013 CG2 VAL A 63 4.086 -6.185 4.334 1.00 4.44 C ATOM 0 H VAL A 63 3.063 -8.289 2.366 1.00 11.34 H new ATOM 0 HA VAL A 63 2.576 -5.397 2.147 1.00 51.05 H new ATOM 0 HB VAL A 63 5.150 -6.957 2.645 1.00 63.21 H new ATOM 0 HG11 VAL A 63 6.135 -4.771 3.220 1.00 24.11 H new ATOM 0 HG12 VAL A 63 5.592 -4.830 1.526 1.00 24.11 H new ATOM 0 HG13 VAL A 63 4.620 -3.968 2.742 1.00 24.11 H new ATOM 0 HG21 VAL A 63 4.974 -6.099 4.960 1.00 4.44 H new ATOM 0 HG22 VAL A 63 3.401 -5.368 4.562 1.00 4.44 H new ATOM 0 HG23 VAL A 63 3.593 -7.137 4.532 1.00 4.44 H new ATOM 1023 N VAL A 64 3.141 -5.222 -0.274 1.00 22.42 N ATOM 1024 CA VAL A 64 3.465 -5.062 -1.697 1.00 64.52 C ATOM 1025 C VAL A 64 4.451 -3.904 -1.926 1.00 33.32 C ATOM 1026 O VAL A 64 4.523 -2.963 -1.129 1.00 73.21 O ATOM 1027 CB VAL A 64 2.187 -4.820 -2.544 1.00 52.04 C ATOM 1028 CG1 VAL A 64 1.241 -6.017 -2.455 1.00 32.34 C ATOM 1029 CG2 VAL A 64 1.479 -3.532 -2.114 1.00 73.00 C ATOM 0 H VAL A 64 2.474 -4.537 0.082 1.00 22.42 H new ATOM 0 HA VAL A 64 3.934 -5.993 -2.017 1.00 64.52 H new ATOM 0 HB VAL A 64 2.490 -4.705 -3.585 1.00 52.04 H new ATOM 0 HG11 VAL A 64 0.353 -5.824 -3.056 1.00 32.34 H new ATOM 0 HG12 VAL A 64 1.746 -6.908 -2.828 1.00 32.34 H new ATOM 0 HG13 VAL A 64 0.949 -6.174 -1.417 1.00 32.34 H new ATOM 0 HG21 VAL A 64 0.587 -3.386 -2.723 1.00 73.00 H new ATOM 0 HG22 VAL A 64 1.193 -3.607 -1.065 1.00 73.00 H new ATOM 0 HG23 VAL A 64 2.152 -2.685 -2.248 1.00 73.00 H new ATOM 1039 N GLU A 65 5.210 -3.974 -3.017 1.00 34.51 N ATOM 1040 CA GLU A 65 6.216 -2.948 -3.325 1.00 52.53 C ATOM 1041 C GLU A 65 5.657 -1.885 -4.287 1.00 54.52 C ATOM 1042 O GLU A 65 5.246 -2.199 -5.410 1.00 54.14 O ATOM 1043 CB GLU A 65 7.466 -3.599 -3.934 1.00 53.22 C ATOM 1044 CG GLU A 65 8.649 -2.644 -4.092 1.00 62.21 C ATOM 1045 CD GLU A 65 9.180 -2.143 -2.755 1.00 41.11 C ATOM 1046 OE1 GLU A 65 8.689 -1.110 -2.258 1.00 74.24 O ATOM 1047 OE2 GLU A 65 10.091 -2.787 -2.197 1.00 24.15 O ATOM 0 H GLU A 65 5.152 -4.726 -3.704 1.00 34.51 H new ATOM 0 HA GLU A 65 6.484 -2.452 -2.392 1.00 52.53 H new ATOM 0 HB2 GLU A 65 7.770 -4.437 -3.306 1.00 53.22 H new ATOM 0 HB3 GLU A 65 7.210 -4.009 -4.911 1.00 53.22 H new ATOM 0 HG2 GLU A 65 9.450 -3.150 -4.630 1.00 62.21 H new ATOM 0 HG3 GLU A 65 8.345 -1.792 -4.700 1.00 62.21 H new ATOM 1054 N THR A 66 5.653 -0.626 -3.849 1.00 1.13 N ATOM 1055 CA THR A 66 5.103 0.484 -4.650 1.00 51.12 C ATOM 1056 C THR A 66 6.152 1.579 -4.885 1.00 71.50 C ATOM 1057 O THR A 66 7.240 1.544 -4.311 1.00 62.24 O ATOM 1058 CB THR A 66 3.880 1.141 -3.961 1.00 23.33 C ATOM 1059 OG1 THR A 66 4.300 1.837 -2.776 1.00 74.12 O ATOM 1060 CG2 THR A 66 2.822 0.100 -3.604 1.00 44.43 C ATOM 0 H THR A 66 6.024 -0.342 -2.942 1.00 1.13 H new ATOM 0 HA THR A 66 4.799 0.045 -5.600 1.00 51.12 H new ATOM 0 HB THR A 66 3.437 1.850 -4.661 1.00 23.33 H new ATOM 0 HG1 THR A 66 4.906 1.266 -2.259 1.00 74.12 H new ATOM 0 HG21 THR A 66 1.976 0.591 -3.122 1.00 44.43 H new ATOM 0 HG22 THR A 66 2.483 -0.400 -4.511 1.00 44.43 H new ATOM 0 HG23 THR A 66 3.250 -0.636 -2.923 1.00 44.43 H new ATOM 1068 N ASN A 67 5.814 2.562 -5.718 1.00 1.51 N ATOM 1069 CA ASN A 67 6.707 3.702 -5.973 1.00 52.14 C ATOM 1070 C ASN A 67 7.063 4.449 -4.669 1.00 60.21 C ATOM 1071 O ASN A 67 8.167 4.984 -4.526 1.00 14.32 O ATOM 1072 CB ASN A 67 6.076 4.671 -6.986 1.00 75.13 C ATOM 1073 CG ASN A 67 4.682 5.125 -6.589 1.00 24.31 C ATOM 1074 OD1 ASN A 67 4.311 5.105 -5.429 1.00 60.25 O ATOM 1075 ND2 ASN A 67 3.900 5.553 -7.552 1.00 20.41 N ATOM 0 H ASN A 67 4.932 2.596 -6.229 1.00 1.51 H new ATOM 0 HA ASN A 67 7.631 3.305 -6.394 1.00 52.14 H new ATOM 0 HB2 ASN A 67 6.719 5.544 -7.093 1.00 75.13 H new ATOM 0 HB3 ASN A 67 6.030 4.188 -7.962 1.00 75.13 H new ATOM 0 HD21 ASN A 67 2.958 5.879 -7.337 1.00 20.41 H new ATOM 0 HD22 ASN A 67 4.234 5.560 -8.516 1.00 20.41 H new ATOM 1082 N LEU A 68 6.119 4.484 -3.727 1.00 41.45 N ATOM 1083 CA LEU A 68 6.340 5.123 -2.422 1.00 52.34 C ATOM 1084 C LEU A 68 7.219 4.244 -1.520 1.00 70.13 C ATOM 1085 O LEU A 68 8.006 4.750 -0.714 1.00 34.24 O ATOM 1086 CB LEU A 68 5.000 5.396 -1.719 1.00 32.42 C ATOM 1087 CG LEU A 68 3.962 6.195 -2.526 1.00 4.02 C ATOM 1088 CD1 LEU A 68 2.727 6.491 -1.676 1.00 61.05 C ATOM 1089 CD2 LEU A 68 4.564 7.487 -3.084 1.00 50.03 C ATOM 0 H LEU A 68 5.191 4.077 -3.841 1.00 41.45 H new ATOM 0 HA LEU A 68 6.852 6.068 -2.600 1.00 52.34 H new ATOM 0 HB2 LEU A 68 4.557 4.439 -1.442 1.00 32.42 H new ATOM 0 HB3 LEU A 68 5.202 5.934 -0.793 1.00 32.42 H new ATOM 0 HG LEU A 68 3.655 5.582 -3.373 1.00 4.02 H new ATOM 0 HD11 LEU A 68 2.006 7.057 -2.266 1.00 61.05 H new ATOM 0 HD12 LEU A 68 2.275 5.554 -1.352 1.00 61.05 H new ATOM 0 HD13 LEU A 68 3.018 7.074 -0.802 1.00 61.05 H new ATOM 0 HD21 LEU A 68 3.805 8.028 -3.649 1.00 50.03 H new ATOM 0 HD22 LEU A 68 4.916 8.109 -2.261 1.00 50.03 H new ATOM 0 HD23 LEU A 68 5.400 7.245 -3.740 1.00 50.03 H new ATOM 1101 N GLY A 69 7.079 2.929 -1.667 1.00 42.35 N ATOM 1102 CA GLY A 69 7.813 1.986 -0.832 1.00 23.50 C ATOM 1103 C GLY A 69 6.977 0.776 -0.423 1.00 75.32 C ATOM 1104 O GLY A 69 6.002 0.428 -1.097 1.00 60.25 O ATOM 0 H GLY A 69 6.465 2.494 -2.356 1.00 42.35 H new ATOM 0 HA2 GLY A 69 8.697 1.645 -1.370 1.00 23.50 H new ATOM 0 HA3 GLY A 69 8.163 2.499 0.064 1.00 23.50 H new ATOM 1108 N ASN A 70 7.356 0.134 0.681 1.00 43.11 N ATOM 1109 CA ASN A 70 6.638 -1.045 1.184 1.00 34.23 C ATOM 1110 C ASN A 70 5.244 -0.666 1.706 1.00 41.40 C ATOM 1111 O ASN A 70 5.109 0.207 2.560 1.00 4.11 O ATOM 1112 CB ASN A 70 7.437 -1.719 2.308 1.00 61.14 C ATOM 1113 CG ASN A 70 8.910 -1.900 1.976 1.00 24.53 C ATOM 1114 OD1 ASN A 70 9.753 -1.922 2.868 1.00 12.14 O ATOM 1115 ND2 ASN A 70 9.237 -2.020 0.702 1.00 44.02 N ATOM 0 H ASN A 70 8.158 0.408 1.248 1.00 43.11 H new ATOM 0 HA ASN A 70 6.522 -1.740 0.352 1.00 34.23 H new ATOM 0 HB2 ASN A 70 7.347 -1.122 3.216 1.00 61.14 H new ATOM 0 HB3 ASN A 70 6.998 -2.693 2.522 1.00 61.14 H new ATOM 0 HD21 ASN A 70 10.215 -2.135 0.435 1.00 44.02 H new ATOM 0 HD22 ASN A 70 8.512 -1.998 -0.015 1.00 44.02 H new ATOM 1122 N VAL A 71 4.211 -1.330 1.197 1.00 41.42 N ATOM 1123 CA VAL A 71 2.828 -1.037 1.597 1.00 31.31 C ATOM 1124 C VAL A 71 2.089 -2.295 2.084 1.00 62.43 C ATOM 1125 O VAL A 71 1.924 -3.255 1.335 1.00 74.31 O ATOM 1126 CB VAL A 71 2.033 -0.405 0.424 1.00 4.04 C ATOM 1127 CG1 VAL A 71 0.593 -0.110 0.832 1.00 73.23 C ATOM 1128 CG2 VAL A 71 2.722 0.864 -0.071 1.00 24.25 C ATOM 0 H VAL A 71 4.299 -2.075 0.506 1.00 41.42 H new ATOM 0 HA VAL A 71 2.888 -0.329 2.423 1.00 31.31 H new ATOM 0 HB VAL A 71 2.010 -1.126 -0.393 1.00 4.04 H new ATOM 0 HG11 VAL A 71 0.060 0.332 -0.009 1.00 73.23 H new ATOM 0 HG12 VAL A 71 0.101 -1.037 1.127 1.00 73.23 H new ATOM 0 HG13 VAL A 71 0.588 0.586 1.671 1.00 73.23 H new ATOM 0 HG21 VAL A 71 2.149 1.292 -0.894 1.00 24.25 H new ATOM 0 HG22 VAL A 71 2.783 1.586 0.743 1.00 24.25 H new ATOM 0 HG23 VAL A 71 3.727 0.621 -0.417 1.00 24.25 H new ATOM 1138 N ARG A 72 1.641 -2.283 3.342 1.00 5.11 N ATOM 1139 CA ARG A 72 0.871 -3.403 3.895 1.00 33.32 C ATOM 1140 C ARG A 72 -0.616 -3.275 3.538 1.00 31.42 C ATOM 1141 O ARG A 72 -1.307 -2.389 4.038 1.00 31.31 O ATOM 1142 CB ARG A 72 1.037 -3.481 5.419 1.00 14.15 C ATOM 1143 CG ARG A 72 0.356 -4.699 6.038 1.00 43.31 C ATOM 1144 CD ARG A 72 0.644 -4.827 7.529 1.00 65.41 C ATOM 1145 NE ARG A 72 0.083 -3.724 8.308 1.00 73.43 N ATOM 1146 CZ ARG A 72 0.186 -3.617 9.611 1.00 21.23 C ATOM 1147 NH1 ARG A 72 0.760 -4.544 10.307 1.00 65.24 N ATOM 1148 NH2 ARG A 72 -0.318 -2.596 10.219 1.00 51.04 N ATOM 0 H ARG A 72 1.796 -1.515 3.995 1.00 5.11 H new ATOM 0 HA ARG A 72 1.259 -4.321 3.453 1.00 33.32 H new ATOM 0 HB2 ARG A 72 2.099 -3.505 5.661 1.00 14.15 H new ATOM 0 HB3 ARG A 72 0.628 -2.577 5.869 1.00 14.15 H new ATOM 0 HG2 ARG A 72 -0.721 -4.628 5.883 1.00 43.31 H new ATOM 0 HG3 ARG A 72 0.693 -5.600 5.526 1.00 43.31 H new ATOM 0 HD2 ARG A 72 0.236 -5.769 7.894 1.00 65.41 H new ATOM 0 HD3 ARG A 72 1.722 -4.865 7.685 1.00 65.41 H new ATOM 0 HE ARG A 72 -0.420 -2.992 7.807 1.00 73.43 H new ATOM 0 HH11 ARG A 72 1.139 -5.370 9.843 1.00 65.24 H new ATOM 0 HH12 ARG A 72 0.834 -4.449 11.320 1.00 65.24 H new ATOM 0 HH21 ARG A 72 -0.797 -1.871 9.686 1.00 51.04 H new ATOM 0 HH22 ARG A 72 -0.237 -2.515 11.233 1.00 51.04 H new ATOM 1162 N VAL A 73 -1.095 -4.168 2.687 1.00 13.41 N ATOM 1163 CA VAL A 73 -2.467 -4.106 2.171 1.00 50.53 C ATOM 1164 C VAL A 73 -3.517 -4.467 3.239 1.00 10.54 C ATOM 1165 O VAL A 73 -3.402 -5.481 3.931 1.00 55.13 O ATOM 1166 CB VAL A 73 -2.628 -5.044 0.953 1.00 33.34 C ATOM 1167 CG1 VAL A 73 -4.050 -4.985 0.396 1.00 20.23 C ATOM 1168 CG2 VAL A 73 -1.601 -4.695 -0.125 1.00 10.14 C ATOM 0 H VAL A 73 -0.553 -4.955 2.332 1.00 13.41 H new ATOM 0 HA VAL A 73 -2.642 -3.073 1.870 1.00 50.53 H new ATOM 0 HB VAL A 73 -2.447 -6.067 1.283 1.00 33.34 H new ATOM 0 HG11 VAL A 73 -4.134 -5.655 -0.460 1.00 20.23 H new ATOM 0 HG12 VAL A 73 -4.756 -5.292 1.168 1.00 20.23 H new ATOM 0 HG13 VAL A 73 -4.276 -3.966 0.083 1.00 20.23 H new ATOM 0 HG21 VAL A 73 -1.726 -5.364 -0.977 1.00 10.14 H new ATOM 0 HG22 VAL A 73 -1.748 -3.664 -0.448 1.00 10.14 H new ATOM 0 HG23 VAL A 73 -0.595 -4.808 0.280 1.00 10.14 H new ATOM 1178 N THR A 74 -4.540 -3.625 3.358 1.00 54.42 N ATOM 1179 CA THR A 74 -5.639 -3.846 4.310 1.00 54.41 C ATOM 1180 C THR A 74 -6.926 -4.299 3.602 1.00 25.04 C ATOM 1181 O THR A 74 -7.715 -5.071 4.156 1.00 63.55 O ATOM 1182 CB THR A 74 -5.950 -2.562 5.111 1.00 60.22 C ATOM 1183 OG1 THR A 74 -6.389 -1.521 4.222 1.00 0.24 O ATOM 1184 CG2 THR A 74 -4.723 -2.087 5.881 1.00 3.22 C ATOM 0 H THR A 74 -4.636 -2.774 2.804 1.00 54.42 H new ATOM 0 HA THR A 74 -5.305 -4.633 4.986 1.00 54.41 H new ATOM 0 HB THR A 74 -6.741 -2.793 5.824 1.00 60.22 H new ATOM 0 HG1 THR A 74 -6.586 -0.711 4.738 1.00 0.24 H new ATOM 0 HG21 THR A 74 -4.970 -1.182 6.436 1.00 3.22 H new ATOM 0 HG22 THR A 74 -4.407 -2.864 6.577 1.00 3.22 H new ATOM 0 HG23 THR A 74 -3.914 -1.875 5.182 1.00 3.22 H new ATOM 1192 N SER A 75 -7.141 -3.812 2.382 1.00 60.41 N ATOM 1193 CA SER A 75 -8.348 -4.152 1.609 1.00 44.11 C ATOM 1194 C SER A 75 -8.006 -4.992 0.377 1.00 74.35 C ATOM 1195 O SER A 75 -7.072 -4.675 -0.359 1.00 50.34 O ATOM 1196 CB SER A 75 -9.089 -2.883 1.173 1.00 33.44 C ATOM 1197 OG SER A 75 -10.293 -3.201 0.486 1.00 61.35 O ATOM 0 H SER A 75 -6.500 -3.181 1.902 1.00 60.41 H new ATOM 0 HA SER A 75 -8.994 -4.740 2.261 1.00 44.11 H new ATOM 0 HB2 SER A 75 -9.316 -2.273 2.047 1.00 33.44 H new ATOM 0 HB3 SER A 75 -8.445 -2.287 0.527 1.00 33.44 H new ATOM 0 HG SER A 75 -10.747 -2.374 0.221 1.00 61.35 H new ATOM 1284 N VAL A 82 -11.315 -0.895 -5.557 1.00 60.53 N ATOM 1285 CA VAL A 82 -9.998 -0.319 -5.264 1.00 24.41 C ATOM 1286 C VAL A 82 -9.254 -1.124 -4.179 1.00 3.23 C ATOM 1287 O VAL A 82 -9.865 -1.859 -3.398 1.00 72.00 O ATOM 1288 CB VAL A 82 -10.142 1.156 -4.804 1.00 61.02 C ATOM 1289 CG1 VAL A 82 -10.909 1.247 -3.484 1.00 73.54 C ATOM 1290 CG2 VAL A 82 -8.778 1.836 -4.696 1.00 32.13 C ATOM 0 HA VAL A 82 -9.414 -0.360 -6.183 1.00 24.41 H new ATOM 0 HB VAL A 82 -10.718 1.687 -5.562 1.00 61.02 H new ATOM 0 HG11 VAL A 82 -10.995 2.292 -3.185 1.00 73.54 H new ATOM 0 HG12 VAL A 82 -11.905 0.823 -3.612 1.00 73.54 H new ATOM 0 HG13 VAL A 82 -10.374 0.692 -2.713 1.00 73.54 H new ATOM 0 HG21 VAL A 82 -8.911 2.868 -4.372 1.00 32.13 H new ATOM 0 HG22 VAL A 82 -8.163 1.304 -3.970 1.00 32.13 H new ATOM 0 HG23 VAL A 82 -8.286 1.822 -5.669 1.00 32.13 H new ATOM 1300 N ILE A 83 -7.931 -0.983 -4.148 1.00 42.42 N ATOM 1301 CA ILE A 83 -7.090 -1.627 -3.134 1.00 74.02 C ATOM 1302 C ILE A 83 -6.599 -0.592 -2.107 1.00 65.04 C ATOM 1303 O ILE A 83 -6.309 0.549 -2.464 1.00 44.32 O ATOM 1304 CB ILE A 83 -5.859 -2.301 -3.796 1.00 73.14 C ATOM 1305 CG1 ILE A 83 -6.299 -3.214 -4.957 1.00 54.44 C ATOM 1306 CG2 ILE A 83 -5.055 -3.094 -2.765 1.00 74.34 C ATOM 1307 CD1 ILE A 83 -5.147 -3.749 -5.785 1.00 0.25 C ATOM 0 H ILE A 83 -7.410 -0.421 -4.822 1.00 42.42 H new ATOM 0 HA ILE A 83 -7.692 -2.384 -2.631 1.00 74.02 H new ATOM 0 HB ILE A 83 -5.218 -1.517 -4.199 1.00 73.14 H new ATOM 0 HG12 ILE A 83 -6.864 -4.054 -4.552 1.00 54.44 H new ATOM 0 HG13 ILE A 83 -6.975 -2.659 -5.608 1.00 54.44 H new ATOM 0 HG21 ILE A 83 -4.197 -3.558 -3.251 1.00 74.34 H new ATOM 0 HG22 ILE A 83 -4.708 -2.423 -1.980 1.00 74.34 H new ATOM 0 HG23 ILE A 83 -5.686 -3.868 -2.328 1.00 74.34 H new ATOM 0 HD11 ILE A 83 -5.535 -4.383 -6.582 1.00 0.25 H new ATOM 0 HD12 ILE A 83 -4.594 -2.916 -6.220 1.00 0.25 H new ATOM 0 HD13 ILE A 83 -4.482 -4.333 -5.149 1.00 0.25 H new ATOM 1319 N ASN A 84 -6.503 -0.987 -0.838 1.00 32.11 N ATOM 1320 CA ASN A 84 -6.014 -0.084 0.217 1.00 34.25 C ATOM 1321 C ASN A 84 -4.852 -0.715 0.996 1.00 62.14 C ATOM 1322 O ASN A 84 -4.820 -1.929 1.200 1.00 12.41 O ATOM 1323 CB ASN A 84 -7.144 0.280 1.188 1.00 14.44 C ATOM 1324 CG ASN A 84 -8.264 1.063 0.523 1.00 15.52 C ATOM 1325 OD1 ASN A 84 -9.226 0.491 0.019 1.00 50.25 O ATOM 1326 ND2 ASN A 84 -8.157 2.377 0.525 1.00 70.22 N ATOM 0 H ASN A 84 -6.754 -1.920 -0.511 1.00 32.11 H new ATOM 0 HA ASN A 84 -5.655 0.822 -0.271 1.00 34.25 H new ATOM 0 HB2 ASN A 84 -7.553 -0.633 1.621 1.00 14.44 H new ATOM 0 HB3 ASN A 84 -6.735 0.867 2.010 1.00 14.44 H new ATOM 0 HD21 ASN A 84 -8.887 2.949 0.099 1.00 70.22 H new ATOM 0 HD22 ASN A 84 -7.345 2.822 0.952 1.00 70.22 H new ATOM 1333 N GLY A 85 -3.909 0.117 1.439 1.00 53.32 N ATOM 1334 CA GLY A 85 -2.765 -0.374 2.205 1.00 2.45 C ATOM 1335 C GLY A 85 -2.149 0.692 3.109 1.00 32.02 C ATOM 1336 O GLY A 85 -2.629 1.822 3.154 1.00 1.45 O ATOM 0 H GLY A 85 -3.914 1.125 1.282 1.00 53.32 H new ATOM 0 HA2 GLY A 85 -3.080 -1.221 2.814 1.00 2.45 H new ATOM 0 HA3 GLY A 85 -2.005 -0.742 1.516 1.00 2.45 H new ATOM 1340 N VAL A 86 -1.085 0.330 3.829 1.00 41.32 N ATOM 1341 CA VAL A 86 -0.388 1.265 4.730 1.00 64.11 C ATOM 1342 C VAL A 86 1.107 1.354 4.380 1.00 44.10 C ATOM 1343 O VAL A 86 1.783 0.333 4.256 1.00 22.41 O ATOM 1344 CB VAL A 86 -0.523 0.824 6.211 1.00 41.50 C ATOM 1345 CG1 VAL A 86 -0.084 1.937 7.159 1.00 50.20 C ATOM 1346 CG2 VAL A 86 -1.946 0.371 6.521 1.00 54.35 C ATOM 0 H VAL A 86 -0.682 -0.607 3.809 1.00 41.32 H new ATOM 0 HA VAL A 86 -0.855 2.241 4.599 1.00 64.11 H new ATOM 0 HB VAL A 86 0.140 -0.027 6.366 1.00 41.50 H new ATOM 0 HG11 VAL A 86 -0.190 1.599 8.190 1.00 50.20 H new ATOM 0 HG12 VAL A 86 0.958 2.190 6.965 1.00 50.20 H new ATOM 0 HG13 VAL A 86 -0.707 2.817 7.000 1.00 50.20 H new ATOM 0 HG21 VAL A 86 -2.012 0.067 7.566 1.00 54.35 H new ATOM 0 HG22 VAL A 86 -2.638 1.193 6.338 1.00 54.35 H new ATOM 0 HG23 VAL A 86 -2.207 -0.472 5.881 1.00 54.35 H new ATOM 1356 N LEU A 87 1.622 2.575 4.232 1.00 52.52 N ATOM 1357 CA LEU A 87 3.034 2.783 3.879 1.00 41.11 C ATOM 1358 C LEU A 87 3.959 2.506 5.073 1.00 51.32 C ATOM 1359 O LEU A 87 4.042 3.299 6.010 1.00 65.40 O ATOM 1360 CB LEU A 87 3.254 4.220 3.376 1.00 50.24 C ATOM 1361 CG LEU A 87 4.690 4.550 2.925 1.00 70.02 C ATOM 1362 CD1 LEU A 87 5.106 3.679 1.739 1.00 65.23 C ATOM 1363 CD2 LEU A 87 4.814 6.032 2.574 1.00 43.51 C ATOM 0 H LEU A 87 1.087 3.436 4.350 1.00 52.52 H new ATOM 0 HA LEU A 87 3.281 2.079 3.085 1.00 41.11 H new ATOM 0 HB2 LEU A 87 2.578 4.402 2.540 1.00 50.24 H new ATOM 0 HB3 LEU A 87 2.973 4.912 4.170 1.00 50.24 H new ATOM 0 HG LEU A 87 5.363 4.333 3.754 1.00 70.02 H new ATOM 0 HD11 LEU A 87 6.123 3.932 1.441 1.00 65.23 H new ATOM 0 HD12 LEU A 87 5.063 2.628 2.026 1.00 65.23 H new ATOM 0 HD13 LEU A 87 4.429 3.855 0.903 1.00 65.23 H new ATOM 0 HD21 LEU A 87 5.835 6.247 2.258 1.00 43.51 H new ATOM 0 HD22 LEU A 87 4.125 6.273 1.765 1.00 43.51 H new ATOM 0 HD23 LEU A 87 4.571 6.635 3.449 1.00 43.51 H new ATOM 1375 N ILE A 88 4.664 1.383 5.031 1.00 45.15 N ATOM 1376 CA ILE A 88 5.583 1.003 6.110 1.00 1.54 C ATOM 1377 C ILE A 88 7.023 0.858 5.595 1.00 62.53 C ATOM 1378 O ILE A 88 7.292 0.988 4.398 1.00 52.32 O ATOM 1379 CB ILE A 88 5.142 -0.320 6.789 1.00 64.32 C ATOM 1380 CG1 ILE A 88 5.218 -1.487 5.792 1.00 64.44 C ATOM 1381 CG2 ILE A 88 3.733 -0.179 7.367 1.00 22.44 C ATOM 1382 CD1 ILE A 88 4.558 -2.763 6.276 1.00 73.33 C ATOM 0 H ILE A 88 4.621 0.714 4.262 1.00 45.15 H new ATOM 0 HA ILE A 88 5.552 1.805 6.847 1.00 1.54 H new ATOM 0 HB ILE A 88 5.824 -0.536 7.612 1.00 64.32 H new ATOM 0 HG12 ILE A 88 4.750 -1.182 4.856 1.00 64.44 H new ATOM 0 HG13 ILE A 88 6.265 -1.694 5.572 1.00 64.44 H new ATOM 0 HG21 ILE A 88 3.438 -1.116 7.840 1.00 22.44 H new ATOM 0 HG22 ILE A 88 3.722 0.621 8.108 1.00 22.44 H new ATOM 0 HG23 ILE A 88 3.033 0.059 6.566 1.00 22.44 H new ATOM 0 HD11 ILE A 88 4.657 -3.536 5.513 1.00 73.33 H new ATOM 0 HD12 ILE A 88 5.040 -3.096 7.195 1.00 73.33 H new ATOM 0 HD13 ILE A 88 3.502 -2.576 6.468 1.00 73.33 H new ATOM 1394 N ARG A 89 7.948 0.586 6.505 1.00 1.30 N ATOM 1395 CA ARG A 89 9.370 0.457 6.159 1.00 31.13 C ATOM 1396 C ARG A 89 9.945 -0.853 6.712 1.00 55.31 C ATOM 1397 O ARG A 89 10.417 -0.907 7.848 1.00 54.51 O ATOM 1398 CB ARG A 89 10.174 1.651 6.704 1.00 72.30 C ATOM 1399 CG ARG A 89 9.641 3.023 6.283 1.00 0.32 C ATOM 1400 CD ARG A 89 9.585 3.178 4.766 1.00 21.13 C ATOM 1401 NE ARG A 89 10.897 3.031 4.140 1.00 74.15 N ATOM 1402 CZ ARG A 89 11.151 2.221 3.148 1.00 14.31 C ATOM 1403 NH1 ARG A 89 10.230 1.432 2.689 1.00 22.05 N ATOM 1404 NH2 ARG A 89 12.331 2.198 2.620 1.00 12.41 N ATOM 0 H ARG A 89 7.745 0.449 7.495 1.00 1.30 H new ATOM 0 HA ARG A 89 9.451 0.446 5.072 1.00 31.13 H new ATOM 0 HB2 ARG A 89 10.185 1.598 7.793 1.00 72.30 H new ATOM 0 HB3 ARG A 89 11.208 1.559 6.370 1.00 72.30 H new ATOM 0 HG2 ARG A 89 8.644 3.167 6.698 1.00 0.32 H new ATOM 0 HG3 ARG A 89 10.277 3.803 6.703 1.00 0.32 H new ATOM 0 HD2 ARG A 89 8.903 2.434 4.353 1.00 21.13 H new ATOM 0 HD3 ARG A 89 9.176 4.158 4.519 1.00 21.13 H new ATOM 0 HE ARG A 89 11.664 3.598 4.501 1.00 74.15 H new ATOM 0 HH11 ARG A 89 9.298 1.441 3.103 1.00 22.05 H new ATOM 0 HH12 ARG A 89 10.438 0.803 1.914 1.00 22.05 H new ATOM 0 HH21 ARG A 89 13.062 2.812 2.979 1.00 12.41 H new ATOM 0 HH22 ARG A 89 12.531 1.566 1.845 1.00 12.41 H new