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 32 THR OG1 : rot 180:sc= -0.713 USER MOD Set 1.2: A 34 LYS NZ :NH3+ -173:sc= 1.04 (180deg=0.913) USER MOD Single : A 23 THR OG1 : rot 41:sc= 0.131 USER MOD Single : A 26 ASN : amide:sc= -0.253 K(o=-0.25,f=-3.2!) USER MOD Single : A 42 ASN : amide:sc= -0.0738 X(o=-0.074,f=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.239 USER MOD Single : A 66 THR OG1 : rot -66:sc= 1.55 USER MOD Single : A 67 ASN : amide:sc= -0.663 K(o=-0.66,f=-12!) USER MOD Single : A 70 ASN : amide:sc= -2.31! K(o=-2.3!,f=-0.14) USER MOD Single : A 74 THR OG1 : rot 180:sc= -0.062 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 84 ASN : amide:sc= -0.57 X(o=-0.57,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -1.764 -0.643 -12.403 1.00 0.35 N ATOM 367 CA THR A 23 -1.887 -1.298 -11.092 1.00 12.13 C ATOM 368 C THR A 23 -1.614 -0.287 -9.965 1.00 71.31 C ATOM 369 O THR A 23 -0.486 0.179 -9.801 1.00 51.24 O ATOM 370 CB THR A 23 -0.897 -2.487 -10.963 1.00 30.10 C ATOM 371 OG1 THR A 23 -1.037 -3.372 -12.090 1.00 24.31 O ATOM 372 CG2 THR A 23 -1.135 -3.271 -9.676 1.00 34.03 C ATOM 0 HA THR A 23 -2.905 -1.679 -11.006 1.00 12.13 H new ATOM 0 HB THR A 23 0.112 -2.076 -10.938 1.00 30.10 H new ATOM 0 HG1 THR A 23 -1.155 -2.845 -12.907 1.00 24.31 H new ATOM 0 HG21 THR A 23 -0.426 -4.096 -9.616 1.00 34.03 H new ATOM 0 HG22 THR A 23 -0.998 -2.612 -8.818 1.00 34.03 H new ATOM 0 HG23 THR A 23 -2.151 -3.665 -9.673 1.00 34.03 H new ATOM 380 N ARG A 24 -2.642 0.041 -9.179 1.00 42.52 N ATOM 381 CA ARG A 24 -2.531 1.106 -8.167 1.00 21.23 C ATOM 382 C ARG A 24 -3.115 0.681 -6.808 1.00 62.21 C ATOM 383 O ARG A 24 -3.842 -0.308 -6.713 1.00 63.34 O ATOM 384 CB ARG A 24 -3.244 2.377 -8.664 1.00 34.20 C ATOM 385 CG ARG A 24 -2.745 2.880 -10.017 1.00 14.22 C ATOM 386 CD ARG A 24 -3.426 4.181 -10.438 1.00 53.05 C ATOM 387 NE ARG A 24 -3.015 4.595 -11.780 1.00 60.32 N ATOM 388 CZ ARG A 24 -2.010 5.390 -12.034 1.00 62.45 C ATOM 389 NH1 ARG A 24 -1.303 5.897 -11.072 1.00 74.01 N ATOM 390 NH2 ARG A 24 -1.713 5.676 -13.259 1.00 60.21 N ATOM 0 H ARG A 24 -3.556 -0.409 -9.219 1.00 42.52 H new ATOM 0 HA ARG A 24 -1.470 1.307 -8.021 1.00 21.23 H new ATOM 0 HB2 ARG A 24 -4.313 2.178 -8.734 1.00 34.20 H new ATOM 0 HB3 ARG A 24 -3.115 3.167 -7.924 1.00 34.20 H new ATOM 0 HG2 ARG A 24 -1.667 3.035 -9.970 1.00 14.22 H new ATOM 0 HG3 ARG A 24 -2.924 2.117 -10.775 1.00 14.22 H new ATOM 0 HD2 ARG A 24 -4.508 4.051 -10.412 1.00 53.05 H new ATOM 0 HD3 ARG A 24 -3.183 4.967 -9.724 1.00 53.05 H new ATOM 0 HE ARG A 24 -3.550 4.238 -12.572 1.00 60.32 H new ATOM 0 HH11 ARG A 24 -1.529 5.676 -10.102 1.00 74.01 H new ATOM 0 HH12 ARG A 24 -0.521 6.516 -11.285 1.00 74.01 H new ATOM 0 HH21 ARG A 24 -2.262 5.281 -14.022 1.00 60.21 H new ATOM 0 HH22 ARG A 24 -0.929 6.296 -13.462 1.00 60.21 H new ATOM 404 N ILE A 25 -2.794 1.447 -5.766 1.00 41.32 N ATOM 405 CA ILE A 25 -3.261 1.158 -4.404 1.00 71.11 C ATOM 406 C ILE A 25 -3.387 2.441 -3.558 1.00 12.43 C ATOM 407 O ILE A 25 -2.476 3.270 -3.525 1.00 20.33 O ATOM 408 CB ILE A 25 -2.306 0.161 -3.689 1.00 34.24 C ATOM 409 CG1 ILE A 25 -2.772 -0.109 -2.247 1.00 31.25 C ATOM 410 CG2 ILE A 25 -0.866 0.683 -3.707 1.00 41.51 C ATOM 411 CD1 ILE A 25 -1.958 -1.164 -1.530 1.00 52.12 C ATOM 0 H ILE A 25 -2.208 2.279 -5.837 1.00 41.32 H new ATOM 0 HA ILE A 25 -4.249 0.708 -4.498 1.00 71.11 H new ATOM 0 HB ILE A 25 -2.333 -0.783 -4.233 1.00 34.24 H new ATOM 0 HG12 ILE A 25 -2.725 0.821 -1.680 1.00 31.25 H new ATOM 0 HG13 ILE A 25 -3.817 -0.419 -2.265 1.00 31.25 H new ATOM 0 HG21 ILE A 25 -0.214 -0.030 -3.202 1.00 41.51 H new ATOM 0 HG22 ILE A 25 -0.537 0.807 -4.739 1.00 41.51 H new ATOM 0 HG23 ILE A 25 -0.821 1.643 -3.194 1.00 41.51 H new ATOM 0 HD11 ILE A 25 -2.346 -1.299 -0.520 1.00 52.12 H new ATOM 0 HD12 ILE A 25 -2.025 -2.107 -2.073 1.00 52.12 H new ATOM 0 HD13 ILE A 25 -0.916 -0.848 -1.479 1.00 52.12 H new ATOM 423 N ASN A 26 -4.527 2.607 -2.887 1.00 4.34 N ATOM 424 CA ASN A 26 -4.726 3.727 -1.961 1.00 42.33 C ATOM 425 C ASN A 26 -3.910 3.510 -0.678 1.00 11.03 C ATOM 426 O ASN A 26 -4.273 2.699 0.178 1.00 2.31 O ATOM 427 CB ASN A 26 -6.214 3.895 -1.622 1.00 13.10 C ATOM 428 CG ASN A 26 -7.048 4.246 -2.842 1.00 42.32 C ATOM 429 OD1 ASN A 26 -6.726 3.866 -3.962 1.00 3.12 O ATOM 430 ND2 ASN A 26 -8.128 4.975 -2.638 1.00 55.34 N ATOM 0 H ASN A 26 -5.328 1.981 -2.966 1.00 4.34 H new ATOM 0 HA ASN A 26 -4.380 4.639 -2.448 1.00 42.33 H new ATOM 0 HB2 ASN A 26 -6.590 2.972 -1.181 1.00 13.10 H new ATOM 0 HB3 ASN A 26 -6.327 4.676 -0.871 1.00 13.10 H new ATOM 0 HD21 ASN A 26 -8.722 5.238 -3.424 1.00 55.34 H new ATOM 0 HD22 ASN A 26 -8.369 5.276 -1.694 1.00 55.34 H new ATOM 437 N VAL A 27 -2.798 4.230 -0.565 1.00 43.51 N ATOM 438 CA VAL A 27 -1.857 4.056 0.545 1.00 25.22 C ATOM 439 C VAL A 27 -2.101 5.063 1.682 1.00 32.14 C ATOM 440 O VAL A 27 -2.139 6.273 1.459 1.00 24.52 O ATOM 441 CB VAL A 27 -0.396 4.203 0.052 1.00 74.31 C ATOM 442 CG1 VAL A 27 0.595 3.944 1.184 1.00 34.33 C ATOM 443 CG2 VAL A 27 -0.133 3.272 -1.128 1.00 75.13 C ATOM 0 H VAL A 27 -2.521 4.948 -1.235 1.00 43.51 H new ATOM 0 HA VAL A 27 -2.022 3.051 0.934 1.00 25.22 H new ATOM 0 HB VAL A 27 -0.253 5.230 -0.284 1.00 74.31 H new ATOM 0 HG11 VAL A 27 1.613 4.054 0.809 1.00 34.33 H new ATOM 0 HG12 VAL A 27 0.425 4.661 1.988 1.00 34.33 H new ATOM 0 HG13 VAL A 27 0.456 2.932 1.565 1.00 34.33 H new ATOM 0 HG21 VAL A 27 0.898 3.389 -1.461 1.00 75.13 H new ATOM 0 HG22 VAL A 27 -0.300 2.240 -0.821 1.00 75.13 H new ATOM 0 HG23 VAL A 27 -0.809 3.522 -1.946 1.00 75.13 H new ATOM 453 N VAL A 28 -2.251 4.549 2.901 1.00 71.44 N ATOM 454 CA VAL A 28 -2.408 5.383 4.094 1.00 30.51 C ATOM 455 C VAL A 28 -1.074 5.520 4.844 1.00 61.44 C ATOM 456 O VAL A 28 -0.539 4.539 5.364 1.00 50.32 O ATOM 457 CB VAL A 28 -3.464 4.787 5.058 1.00 34.52 C ATOM 458 CG1 VAL A 28 -3.695 5.713 6.253 1.00 73.00 C ATOM 459 CG2 VAL A 28 -4.771 4.505 4.322 1.00 70.42 C ATOM 0 H VAL A 28 -2.267 3.547 3.091 1.00 71.44 H new ATOM 0 HA VAL A 28 -2.741 6.365 3.759 1.00 30.51 H new ATOM 0 HB VAL A 28 -3.081 3.840 5.438 1.00 34.52 H new ATOM 0 HG11 VAL A 28 -4.440 5.273 6.915 1.00 73.00 H new ATOM 0 HG12 VAL A 28 -2.760 5.846 6.797 1.00 73.00 H new ATOM 0 HG13 VAL A 28 -4.050 6.681 5.900 1.00 73.00 H new ATOM 0 HG21 VAL A 28 -5.498 4.087 5.018 1.00 70.42 H new ATOM 0 HG22 VAL A 28 -5.161 5.433 3.904 1.00 70.42 H new ATOM 0 HG23 VAL A 28 -4.589 3.793 3.517 1.00 70.42 H new ATOM 469 N ASP A 29 -0.538 6.731 4.883 1.00 53.01 N ATOM 470 CA ASP A 29 0.715 7.009 5.587 1.00 62.24 C ATOM 471 C ASP A 29 0.505 7.083 7.114 1.00 52.13 C ATOM 472 O ASP A 29 -0.327 7.850 7.597 1.00 13.51 O ATOM 473 CB ASP A 29 1.312 8.316 5.060 1.00 20.33 C ATOM 474 CG ASP A 29 2.446 8.834 5.918 1.00 24.33 C ATOM 475 OD1 ASP A 29 3.499 8.175 5.991 1.00 13.11 O ATOM 476 OD2 ASP A 29 2.284 9.905 6.535 1.00 14.21 O ATOM 0 H ASP A 29 -0.952 7.547 4.432 1.00 53.01 H new ATOM 0 HA ASP A 29 1.408 6.189 5.398 1.00 62.24 H new ATOM 0 HB2 ASP A 29 1.674 8.160 4.044 1.00 20.33 H new ATOM 0 HB3 ASP A 29 0.529 9.072 5.007 1.00 20.33 H new ATOM 481 N PRO A 30 1.274 6.299 7.897 1.00 64.31 N ATOM 482 CA PRO A 30 1.156 6.271 9.363 1.00 1.12 C ATOM 483 C PRO A 30 1.951 7.390 10.057 1.00 41.11 C ATOM 484 O PRO A 30 1.814 7.601 11.263 1.00 33.21 O ATOM 485 CB PRO A 30 1.744 4.900 9.705 1.00 33.44 C ATOM 486 CG PRO A 30 2.816 4.705 8.687 1.00 75.40 C ATOM 487 CD PRO A 30 2.317 5.366 7.422 1.00 62.14 C ATOM 0 HA PRO A 30 0.131 6.427 9.699 1.00 1.12 H new ATOM 0 HB2 PRO A 30 2.146 4.879 10.718 1.00 33.44 H new ATOM 0 HB3 PRO A 30 0.989 4.116 9.646 1.00 33.44 H new ATOM 0 HG2 PRO A 30 3.753 5.153 9.017 1.00 75.40 H new ATOM 0 HG3 PRO A 30 3.010 3.645 8.523 1.00 75.40 H new ATOM 0 HD2 PRO A 30 3.118 5.893 6.903 1.00 62.14 H new ATOM 0 HD3 PRO A 30 1.911 4.635 6.723 1.00 62.14 H new ATOM 495 N GLU A 31 2.787 8.095 9.295 1.00 62.24 N ATOM 496 CA GLU A 31 3.610 9.178 9.843 1.00 13.42 C ATOM 497 C GLU A 31 2.778 10.439 10.119 1.00 65.43 C ATOM 498 O GLU A 31 2.931 11.084 11.158 1.00 74.42 O ATOM 499 CB GLU A 31 4.748 9.521 8.870 1.00 64.14 C ATOM 500 CG GLU A 31 5.773 8.407 8.678 1.00 23.21 C ATOM 501 CD GLU A 31 6.534 8.076 9.953 1.00 75.21 C ATOM 502 OE1 GLU A 31 7.044 9.013 10.608 1.00 22.30 O ATOM 503 OE2 GLU A 31 6.647 6.883 10.294 1.00 70.14 O ATOM 0 H GLU A 31 2.914 7.937 8.295 1.00 62.24 H new ATOM 0 HA GLU A 31 4.024 8.828 10.789 1.00 13.42 H new ATOM 0 HB2 GLU A 31 4.317 9.772 7.901 1.00 64.14 H new ATOM 0 HB3 GLU A 31 5.262 10.412 9.231 1.00 64.14 H new ATOM 0 HG2 GLU A 31 5.265 7.511 8.321 1.00 23.21 H new ATOM 0 HG3 GLU A 31 6.482 8.702 7.904 1.00 23.21 H new ATOM 510 N THR A 32 1.906 10.791 9.179 1.00 33.42 N ATOM 511 CA THR A 32 1.046 11.977 9.319 1.00 51.25 C ATOM 512 C THR A 32 -0.439 11.617 9.200 1.00 21.43 C ATOM 513 O THR A 32 -1.294 12.250 9.825 1.00 70.45 O ATOM 514 CB THR A 32 1.371 13.058 8.257 1.00 24.31 C ATOM 515 OG1 THR A 32 0.922 12.638 6.956 1.00 21.10 O ATOM 516 CG2 THR A 32 2.869 13.343 8.210 1.00 15.34 C ATOM 0 H THR A 32 1.771 10.276 8.309 1.00 33.42 H new ATOM 0 HA THR A 32 1.249 12.375 10.313 1.00 51.25 H new ATOM 0 HB THR A 32 0.848 13.971 8.541 1.00 24.31 H new ATOM 0 HG1 THR A 32 1.133 13.332 6.297 1.00 21.10 H new ATOM 0 HG21 THR A 32 3.071 14.105 7.457 1.00 15.34 H new ATOM 0 HG22 THR A 32 3.202 13.699 9.185 1.00 15.34 H new ATOM 0 HG23 THR A 32 3.405 12.429 7.954 1.00 15.34 H new ATOM 524 N GLY A 33 -0.743 10.594 8.404 1.00 70.43 N ATOM 525 CA GLY A 33 -2.131 10.195 8.172 1.00 63.34 C ATOM 526 C GLY A 33 -2.614 10.499 6.754 1.00 10.25 C ATOM 527 O GLY A 33 -3.782 10.278 6.428 1.00 71.24 O ATOM 0 H GLY A 33 -0.052 10.029 7.911 1.00 70.43 H new ATOM 0 HA2 GLY A 33 -2.232 9.127 8.362 1.00 63.34 H new ATOM 0 HA3 GLY A 33 -2.775 10.708 8.886 1.00 63.34 H new ATOM 531 N LYS A 34 -1.713 11.006 5.913 1.00 52.21 N ATOM 532 CA LYS A 34 -2.046 11.363 4.524 1.00 22.41 C ATOM 533 C LYS A 34 -2.273 10.118 3.647 1.00 50.04 C ATOM 534 O LYS A 34 -1.600 9.102 3.806 1.00 44.13 O ATOM 535 CB LYS A 34 -0.926 12.229 3.923 1.00 33.00 C ATOM 536 CG LYS A 34 0.461 11.590 4.002 1.00 61.32 C ATOM 537 CD LYS A 34 1.537 12.470 3.369 1.00 40.32 C ATOM 538 CE LYS A 34 2.934 11.890 3.575 1.00 23.11 C ATOM 539 NZ LYS A 34 3.335 11.901 5.008 1.00 45.22 N ATOM 0 H LYS A 34 -0.741 11.181 6.166 1.00 52.21 H new ATOM 0 HA LYS A 34 -2.979 11.927 4.544 1.00 22.41 H new ATOM 0 HB2 LYS A 34 -1.161 12.436 2.879 1.00 33.00 H new ATOM 0 HB3 LYS A 34 -0.904 13.188 4.441 1.00 33.00 H new ATOM 0 HG2 LYS A 34 0.714 11.403 5.046 1.00 61.32 H new ATOM 0 HG3 LYS A 34 0.443 10.623 3.500 1.00 61.32 H new ATOM 0 HD2 LYS A 34 1.340 12.575 2.302 1.00 40.32 H new ATOM 0 HD3 LYS A 34 1.491 13.469 3.801 1.00 40.32 H new ATOM 0 HE2 LYS A 34 2.961 10.867 3.198 1.00 23.11 H new ATOM 0 HE3 LYS A 34 3.655 12.464 2.992 1.00 23.11 H new ATOM 0 HZ1 LYS A 34 4.330 11.611 5.092 1.00 45.22 H new ATOM 0 HZ2 LYS A 34 3.220 12.860 5.393 1.00 45.22 H new ATOM 0 HZ3 LYS A 34 2.735 11.240 5.541 1.00 45.22 H new ATOM 553 N VAL A 35 -3.226 10.210 2.718 1.00 33.55 N ATOM 554 CA VAL A 35 -3.534 9.100 1.806 1.00 32.15 C ATOM 555 C VAL A 35 -3.210 9.463 0.345 1.00 70.03 C ATOM 556 O VAL A 35 -3.630 10.506 -0.155 1.00 72.12 O ATOM 557 CB VAL A 35 -5.024 8.684 1.912 1.00 4.03 C ATOM 558 CG1 VAL A 35 -5.326 7.496 0.997 1.00 33.11 C ATOM 559 CG2 VAL A 35 -5.390 8.360 3.361 1.00 41.40 C ATOM 0 H VAL A 35 -3.800 11.041 2.575 1.00 33.55 H new ATOM 0 HA VAL A 35 -2.906 8.261 2.107 1.00 32.15 H new ATOM 0 HB VAL A 35 -5.636 9.525 1.584 1.00 4.03 H new ATOM 0 HG11 VAL A 35 -6.377 7.223 1.090 1.00 33.11 H new ATOM 0 HG12 VAL A 35 -5.112 7.769 -0.036 1.00 33.11 H new ATOM 0 HG13 VAL A 35 -4.705 6.648 1.285 1.00 33.11 H new ATOM 0 HG21 VAL A 35 -6.439 8.070 3.415 1.00 41.40 H new ATOM 0 HG22 VAL A 35 -4.768 7.539 3.719 1.00 41.40 H new ATOM 0 HG23 VAL A 35 -5.224 9.239 3.984 1.00 41.40 H new ATOM 569 N GLU A 36 -2.462 8.592 -0.328 1.00 34.14 N ATOM 570 CA GLU A 36 -2.089 8.797 -1.735 1.00 43.31 C ATOM 571 C GLU A 36 -2.148 7.472 -2.515 1.00 61.14 C ATOM 572 O GLU A 36 -1.847 6.410 -1.973 1.00 2.35 O ATOM 573 CB GLU A 36 -0.676 9.399 -1.824 1.00 14.14 C ATOM 574 CG GLU A 36 -0.178 9.640 -3.250 1.00 33.43 C ATOM 575 CD GLU A 36 -0.997 10.677 -4.012 1.00 73.15 C ATOM 576 OE1 GLU A 36 -2.000 10.299 -4.658 1.00 74.41 O ATOM 577 OE2 GLU A 36 -0.628 11.873 -3.983 1.00 22.40 O ATOM 0 H GLU A 36 -2.098 7.730 0.077 1.00 34.14 H new ATOM 0 HA GLU A 36 -2.802 9.490 -2.182 1.00 43.31 H new ATOM 0 HB2 GLU A 36 -0.663 10.345 -1.283 1.00 14.14 H new ATOM 0 HB3 GLU A 36 0.022 8.733 -1.317 1.00 14.14 H new ATOM 0 HG2 GLU A 36 0.862 9.965 -3.213 1.00 33.43 H new ATOM 0 HG3 GLU A 36 -0.199 8.698 -3.798 1.00 33.43 H new ATOM 584 N ILE A 37 -2.528 7.538 -3.788 1.00 62.22 N ATOM 585 CA ILE A 37 -2.664 6.334 -4.616 1.00 72.13 C ATOM 586 C ILE A 37 -1.335 5.964 -5.296 1.00 33.21 C ATOM 587 O ILE A 37 -0.938 6.567 -6.295 1.00 45.23 O ATOM 588 CB ILE A 37 -3.772 6.507 -5.687 1.00 4.52 C ATOM 589 CG1 ILE A 37 -5.110 6.851 -5.009 1.00 43.12 C ATOM 590 CG2 ILE A 37 -3.906 5.243 -6.540 1.00 22.20 C ATOM 591 CD1 ILE A 37 -6.249 7.080 -5.978 1.00 44.12 C ATOM 0 H ILE A 37 -2.748 8.409 -4.272 1.00 62.22 H new ATOM 0 HA ILE A 37 -2.949 5.521 -3.948 1.00 72.13 H new ATOM 0 HB ILE A 37 -3.493 7.328 -6.347 1.00 4.52 H new ATOM 0 HG12 ILE A 37 -5.381 6.042 -4.331 1.00 43.12 H new ATOM 0 HG13 ILE A 37 -4.978 7.746 -4.401 1.00 43.12 H new ATOM 0 HG21 ILE A 37 -4.689 5.388 -7.284 1.00 22.20 H new ATOM 0 HG22 ILE A 37 -2.960 5.041 -7.043 1.00 22.20 H new ATOM 0 HG23 ILE A 37 -4.164 4.399 -5.901 1.00 22.20 H new ATOM 0 HD11 ILE A 37 -7.157 7.317 -5.423 1.00 44.12 H new ATOM 0 HD12 ILE A 37 -6.002 7.909 -6.641 1.00 44.12 H new ATOM 0 HD13 ILE A 37 -6.410 6.179 -6.569 1.00 44.12 H new ATOM 603 N ALA A 38 -0.652 4.966 -4.741 1.00 4.21 N ATOM 604 CA ALA A 38 0.657 4.542 -5.243 1.00 21.21 C ATOM 605 C ALA A 38 0.540 3.514 -6.379 1.00 40.24 C ATOM 606 O ALA A 38 -0.516 2.918 -6.597 1.00 72.04 O ATOM 607 CB ALA A 38 1.485 3.971 -4.101 1.00 2.55 C ATOM 0 H ALA A 38 -0.984 4.431 -3.938 1.00 4.21 H new ATOM 0 HA ALA A 38 1.153 5.421 -5.655 1.00 21.21 H new ATOM 0 HB1 ALA A 38 2.458 3.657 -4.479 1.00 2.55 H new ATOM 0 HB2 ALA A 38 1.622 4.734 -3.334 1.00 2.55 H new ATOM 0 HB3 ALA A 38 0.969 3.113 -3.671 1.00 2.55 H new ATOM 613 N GLU A 39 1.645 3.309 -7.092 1.00 1.21 N ATOM 614 CA GLU A 39 1.707 2.354 -8.206 1.00 62.15 C ATOM 615 C GLU A 39 2.442 1.072 -7.781 1.00 15.33 C ATOM 616 O GLU A 39 3.590 1.124 -7.335 1.00 72.04 O ATOM 617 CB GLU A 39 2.419 3.003 -9.402 1.00 51.42 C ATOM 618 CG GLU A 39 1.754 4.292 -9.876 1.00 61.33 C ATOM 619 CD GLU A 39 2.520 4.974 -10.997 1.00 51.32 C ATOM 620 OE1 GLU A 39 2.308 4.616 -12.177 1.00 21.10 O ATOM 621 OE2 GLU A 39 3.341 5.872 -10.707 1.00 5.43 O ATOM 0 H GLU A 39 2.523 3.797 -6.918 1.00 1.21 H new ATOM 0 HA GLU A 39 0.691 2.084 -8.495 1.00 62.15 H new ATOM 0 HB2 GLU A 39 3.453 3.215 -9.129 1.00 51.42 H new ATOM 0 HB3 GLU A 39 2.447 2.292 -10.228 1.00 51.42 H new ATOM 0 HG2 GLU A 39 0.743 4.069 -10.217 1.00 61.33 H new ATOM 0 HG3 GLU A 39 1.663 4.979 -9.035 1.00 61.33 H new ATOM 628 N ILE A 40 1.779 -0.076 -7.930 1.00 62.10 N ATOM 629 CA ILE A 40 2.318 -1.360 -7.454 1.00 73.11 C ATOM 630 C ILE A 40 3.282 -2.008 -8.464 1.00 60.12 C ATOM 631 O ILE A 40 2.894 -2.352 -9.581 1.00 74.12 O ATOM 632 CB ILE A 40 1.176 -2.362 -7.147 1.00 50.12 C ATOM 633 CG1 ILE A 40 0.227 -1.790 -6.081 1.00 40.50 C ATOM 634 CG2 ILE A 40 1.743 -3.712 -6.702 1.00 44.32 C ATOM 635 CD1 ILE A 40 -0.957 -2.684 -5.772 1.00 14.14 C ATOM 0 H ILE A 40 0.865 -0.147 -8.377 1.00 62.10 H new ATOM 0 HA ILE A 40 2.873 -1.133 -6.544 1.00 73.11 H new ATOM 0 HB ILE A 40 0.605 -2.521 -8.062 1.00 50.12 H new ATOM 0 HG12 ILE A 40 0.789 -1.617 -5.163 1.00 40.50 H new ATOM 0 HG13 ILE A 40 -0.140 -0.820 -6.418 1.00 40.50 H new ATOM 0 HG21 ILE A 40 0.924 -4.399 -6.492 1.00 44.32 H new ATOM 0 HG22 ILE A 40 2.368 -4.123 -7.495 1.00 44.32 H new ATOM 0 HG23 ILE A 40 2.342 -3.576 -5.802 1.00 44.32 H new ATOM 0 HD11 ILE A 40 -1.580 -2.213 -5.012 1.00 14.14 H new ATOM 0 HD12 ILE A 40 -1.544 -2.837 -6.678 1.00 14.14 H new ATOM 0 HD13 ILE A 40 -0.600 -3.646 -5.404 1.00 14.14 H new ATOM 647 N ARG A 41 4.546 -2.143 -8.069 1.00 25.01 N ATOM 648 CA ARG A 41 5.535 -2.889 -8.856 1.00 44.45 C ATOM 649 C ARG A 41 5.459 -4.404 -8.570 1.00 41.34 C ATOM 650 O ARG A 41 5.320 -5.217 -9.484 1.00 12.54 O ATOM 651 CB ARG A 41 6.956 -2.399 -8.538 1.00 30.43 C ATOM 652 CG ARG A 41 7.160 -0.896 -8.686 1.00 43.31 C ATOM 653 CD ARG A 41 8.589 -0.498 -8.326 1.00 52.33 C ATOM 654 NE ARG A 41 8.788 0.948 -8.347 1.00 4.43 N ATOM 655 CZ ARG A 41 9.317 1.627 -7.365 1.00 53.31 C ATOM 656 NH1 ARG A 41 9.667 1.031 -6.266 1.00 43.41 N ATOM 657 NH2 ARG A 41 9.491 2.901 -7.480 1.00 13.34 N ATOM 0 H ARG A 41 4.914 -1.745 -7.205 1.00 25.01 H new ATOM 0 HA ARG A 41 5.306 -2.714 -9.907 1.00 44.45 H new ATOM 0 HB2 ARG A 41 7.205 -2.687 -7.516 1.00 30.43 H new ATOM 0 HB3 ARG A 41 7.658 -2.913 -9.194 1.00 30.43 H new ATOM 0 HG2 ARG A 41 6.943 -0.595 -9.711 1.00 43.31 H new ATOM 0 HG3 ARG A 41 6.458 -0.365 -8.043 1.00 43.31 H new ATOM 0 HD2 ARG A 41 8.830 -0.880 -7.334 1.00 52.33 H new ATOM 0 HD3 ARG A 41 9.281 -0.967 -9.026 1.00 52.33 H new ATOM 0 HE ARG A 41 8.496 1.459 -9.180 1.00 4.43 H new ATOM 0 HH11 ARG A 41 9.529 0.025 -6.165 1.00 43.41 H new ATOM 0 HH12 ARG A 41 10.080 1.568 -5.504 1.00 43.41 H new ATOM 0 HH21 ARG A 41 9.215 3.378 -8.338 1.00 13.34 H new ATOM 0 HH22 ARG A 41 9.904 3.431 -6.712 1.00 13.34 H new ATOM 671 N ASN A 42 5.555 -4.775 -7.285 1.00 33.44 N ATOM 672 CA ASN A 42 5.635 -6.193 -6.881 1.00 32.35 C ATOM 673 C ASN A 42 4.640 -6.537 -5.762 1.00 71.43 C ATOM 674 O ASN A 42 4.076 -5.650 -5.123 1.00 70.32 O ATOM 675 CB ASN A 42 7.050 -6.544 -6.403 1.00 11.54 C ATOM 676 CG ASN A 42 8.110 -6.253 -7.445 1.00 30.45 C ATOM 677 OD1 ASN A 42 8.389 -7.076 -8.306 1.00 31.10 O ATOM 678 ND2 ASN A 42 8.717 -5.088 -7.363 1.00 73.51 N ATOM 0 H ASN A 42 5.579 -4.117 -6.506 1.00 33.44 H new ATOM 0 HA ASN A 42 5.381 -6.778 -7.765 1.00 32.35 H new ATOM 0 HB2 ASN A 42 7.273 -5.980 -5.497 1.00 11.54 H new ATOM 0 HB3 ASN A 42 7.088 -7.601 -6.138 1.00 11.54 H new ATOM 0 HD21 ASN A 42 9.448 -4.846 -8.032 1.00 73.51 H new ATOM 0 HD22 ASN A 42 8.456 -4.428 -6.631 1.00 73.51 H new ATOM 685 N VAL A 43 4.468 -7.840 -5.513 1.00 21.53 N ATOM 686 CA VAL A 43 3.566 -8.345 -4.467 1.00 14.53 C ATOM 687 C VAL A 43 4.250 -9.449 -3.631 1.00 4.23 C ATOM 688 O VAL A 43 4.281 -10.622 -4.013 1.00 10.41 O ATOM 689 CB VAL A 43 2.234 -8.878 -5.068 1.00 33.12 C ATOM 690 CG1 VAL A 43 1.401 -7.730 -5.631 1.00 53.41 C ATOM 691 CG2 VAL A 43 2.492 -9.927 -6.153 1.00 71.13 C ATOM 0 H VAL A 43 4.949 -8.576 -6.030 1.00 21.53 H new ATOM 0 HA VAL A 43 3.331 -7.505 -3.813 1.00 14.53 H new ATOM 0 HB VAL A 43 1.676 -9.355 -4.263 1.00 33.12 H new ATOM 0 HG11 VAL A 43 0.473 -8.123 -6.047 1.00 53.41 H new ATOM 0 HG12 VAL A 43 1.170 -7.023 -4.834 1.00 53.41 H new ATOM 0 HG13 VAL A 43 1.963 -7.223 -6.415 1.00 53.41 H new ATOM 0 HG21 VAL A 43 1.541 -10.279 -6.552 1.00 71.13 H new ATOM 0 HG22 VAL A 43 3.081 -9.483 -6.956 1.00 71.13 H new ATOM 0 HG23 VAL A 43 3.039 -10.767 -5.724 1.00 71.13 H new ATOM 933 N ILE A 58 -2.973 -11.056 -4.245 1.00 73.33 N ATOM 934 CA ILE A 58 -2.975 -9.883 -3.363 1.00 52.32 C ATOM 935 C ILE A 58 -4.087 -9.994 -2.309 1.00 41.44 C ATOM 936 O ILE A 58 -5.270 -10.065 -2.647 1.00 62.45 O ATOM 937 CB ILE A 58 -3.167 -8.568 -4.168 1.00 10.32 C ATOM 938 CG1 ILE A 58 -2.101 -8.455 -5.272 1.00 33.11 C ATOM 939 CG2 ILE A 58 -3.113 -7.350 -3.239 1.00 11.23 C ATOM 940 CD1 ILE A 58 -2.255 -7.223 -6.144 1.00 71.24 C ATOM 0 HA ILE A 58 -2.005 -9.854 -2.867 1.00 52.32 H new ATOM 0 HB ILE A 58 -4.150 -8.593 -4.638 1.00 10.32 H new ATOM 0 HG12 ILE A 58 -1.113 -8.442 -4.811 1.00 33.11 H new ATOM 0 HG13 ILE A 58 -2.147 -9.343 -5.902 1.00 33.11 H new ATOM 0 HG21 ILE A 58 -3.250 -6.440 -3.824 1.00 11.23 H new ATOM 0 HG22 ILE A 58 -3.905 -7.425 -2.494 1.00 11.23 H new ATOM 0 HG23 ILE A 58 -2.146 -7.317 -2.738 1.00 11.23 H new ATOM 0 HD11 ILE A 58 -1.469 -7.211 -6.899 1.00 71.24 H new ATOM 0 HD12 ILE A 58 -3.228 -7.243 -6.634 1.00 71.24 H new ATOM 0 HD13 ILE A 58 -2.178 -6.328 -5.526 1.00 71.24 H new ATOM 952 N THR A 59 -3.701 -10.026 -1.037 1.00 73.12 N ATOM 953 CA THR A 59 -4.665 -10.128 0.067 1.00 71.43 C ATOM 954 C THR A 59 -4.166 -9.388 1.315 1.00 72.21 C ATOM 955 O THR A 59 -3.025 -8.921 1.353 1.00 1.41 O ATOM 956 CB THR A 59 -4.955 -11.607 0.429 1.00 51.31 C ATOM 957 OG1 THR A 59 -5.920 -11.683 1.493 1.00 43.12 O ATOM 958 CG2 THR A 59 -3.676 -12.331 0.837 1.00 14.13 C ATOM 0 H THR A 59 -2.726 -9.983 -0.739 1.00 73.12 H new ATOM 0 HA THR A 59 -5.588 -9.660 -0.276 1.00 71.43 H new ATOM 0 HB THR A 59 -5.361 -12.095 -0.457 1.00 51.31 H new ATOM 0 HG1 THR A 59 -6.095 -12.623 1.710 1.00 43.12 H new ATOM 0 HG21 THR A 59 -3.908 -13.367 1.086 1.00 14.13 H new ATOM 0 HG22 THR A 59 -2.965 -12.307 0.011 1.00 14.13 H new ATOM 0 HG23 THR A 59 -3.240 -11.838 1.706 1.00 14.13 H new ATOM 966 N ARG A 60 -5.018 -9.291 2.337 1.00 53.15 N ATOM 967 CA ARG A 60 -4.673 -8.573 3.575 1.00 21.35 C ATOM 968 C ARG A 60 -3.395 -9.136 4.222 1.00 32.13 C ATOM 969 O ARG A 60 -3.176 -10.350 4.238 1.00 35.04 O ATOM 970 CB ARG A 60 -5.831 -8.647 4.582 1.00 12.54 C ATOM 971 CG ARG A 60 -7.160 -8.130 4.044 1.00 61.11 C ATOM 972 CD ARG A 60 -8.212 -8.024 5.149 1.00 32.32 C ATOM 973 NE ARG A 60 -8.435 -9.302 5.830 1.00 12.41 N ATOM 974 CZ ARG A 60 -8.518 -9.441 7.129 1.00 72.20 C ATOM 975 NH1 ARG A 60 -8.367 -8.423 7.912 1.00 72.04 N ATOM 976 NH2 ARG A 60 -8.743 -10.603 7.647 1.00 43.30 N ATOM 0 H ARG A 60 -5.953 -9.699 2.336 1.00 53.15 H new ATOM 0 HA ARG A 60 -4.491 -7.533 3.304 1.00 21.35 H new ATOM 0 HB2 ARG A 60 -5.958 -9.683 4.898 1.00 12.54 H new ATOM 0 HB3 ARG A 60 -5.563 -8.074 5.470 1.00 12.54 H new ATOM 0 HG2 ARG A 60 -7.012 -7.152 3.587 1.00 61.11 H new ATOM 0 HG3 ARG A 60 -7.520 -8.797 3.261 1.00 61.11 H new ATOM 0 HD2 ARG A 60 -7.896 -7.277 5.877 1.00 32.32 H new ATOM 0 HD3 ARG A 60 -9.151 -7.674 4.721 1.00 32.32 H new ATOM 0 HE ARG A 60 -8.532 -10.138 5.254 1.00 12.41 H new ATOM 0 HH11 ARG A 60 -8.181 -7.500 7.519 1.00 72.04 H new ATOM 0 HH12 ARG A 60 -8.434 -8.543 8.923 1.00 72.04 H new ATOM 0 HH21 ARG A 60 -8.857 -11.417 7.043 1.00 43.30 H new ATOM 0 HH22 ARG A 60 -8.807 -10.706 8.660 1.00 43.30 H new ATOM 990 N GLY A 61 -2.553 -8.250 4.749 1.00 30.21 N ATOM 991 CA GLY A 61 -1.328 -8.678 5.419 1.00 62.31 C ATOM 992 C GLY A 61 -0.109 -8.706 4.498 1.00 44.21 C ATOM 993 O GLY A 61 1.026 -8.568 4.961 1.00 3.12 O ATOM 0 H GLY A 61 -2.695 -7.240 4.726 1.00 30.21 H new ATOM 0 HA2 GLY A 61 -1.127 -8.008 6.255 1.00 62.31 H new ATOM 0 HA3 GLY A 61 -1.480 -9.673 5.838 1.00 62.31 H new ATOM 997 N ALA A 62 -0.335 -8.888 3.198 1.00 41.42 N ATOM 998 CA ALA A 62 0.762 -8.917 2.223 1.00 75.32 C ATOM 999 C ALA A 62 1.246 -7.497 1.885 1.00 43.32 C ATOM 1000 O ALA A 62 0.501 -6.525 2.024 1.00 0.01 O ATOM 1001 CB ALA A 62 0.333 -9.654 0.958 1.00 15.22 C ATOM 0 H ALA A 62 -1.262 -9.017 2.793 1.00 41.42 H new ATOM 0 HA ALA A 62 1.597 -9.455 2.673 1.00 75.32 H new ATOM 0 HB1 ALA A 62 1.158 -9.666 0.246 1.00 15.22 H new ATOM 0 HB2 ALA A 62 0.056 -10.678 1.210 1.00 15.22 H new ATOM 0 HB3 ALA A 62 -0.522 -9.146 0.513 1.00 15.22 H new ATOM 1007 N VAL A 63 2.494 -7.384 1.439 1.00 4.43 N ATOM 1008 CA VAL A 63 3.106 -6.079 1.163 1.00 42.03 C ATOM 1009 C VAL A 63 3.388 -5.883 -0.336 1.00 32.44 C ATOM 1010 O VAL A 63 4.012 -6.717 -0.989 1.00 73.25 O ATOM 1011 CB VAL A 63 4.422 -5.910 1.966 1.00 24.20 C ATOM 1012 CG1 VAL A 63 5.061 -4.548 1.704 1.00 13.22 C ATOM 1013 CG2 VAL A 63 4.169 -6.110 3.461 1.00 10.53 C ATOM 0 H VAL A 63 3.106 -8.180 1.259 1.00 4.43 H new ATOM 0 HA VAL A 63 2.390 -5.319 1.476 1.00 42.03 H new ATOM 0 HB VAL A 63 5.121 -6.675 1.628 1.00 24.20 H new ATOM 0 HG11 VAL A 63 5.981 -4.461 2.281 1.00 13.22 H new ATOM 0 HG12 VAL A 63 5.288 -4.451 0.642 1.00 13.22 H new ATOM 0 HG13 VAL A 63 4.370 -3.759 2.001 1.00 13.22 H new ATOM 0 HG21 VAL A 63 5.104 -5.988 4.008 1.00 10.53 H new ATOM 0 HG22 VAL A 63 3.446 -5.373 3.809 1.00 10.53 H new ATOM 0 HG23 VAL A 63 3.777 -7.112 3.633 1.00 10.53 H new ATOM 1023 N VAL A 64 2.918 -4.771 -0.883 1.00 22.20 N ATOM 1024 CA VAL A 64 3.163 -4.443 -2.285 1.00 61.10 C ATOM 1025 C VAL A 64 4.256 -3.369 -2.419 1.00 44.14 C ATOM 1026 O VAL A 64 4.203 -2.320 -1.773 1.00 42.32 O ATOM 1027 CB VAL A 64 1.862 -3.966 -2.989 1.00 43.14 C ATOM 1028 CG1 VAL A 64 0.835 -5.099 -3.044 1.00 42.32 C ATOM 1029 CG2 VAL A 64 1.270 -2.741 -2.292 1.00 73.44 C ATOM 0 H VAL A 64 2.364 -4.079 -0.379 1.00 22.20 H new ATOM 0 HA VAL A 64 3.506 -5.354 -2.775 1.00 61.10 H new ATOM 0 HB VAL A 64 2.120 -3.679 -4.008 1.00 43.14 H new ATOM 0 HG11 VAL A 64 -0.069 -4.747 -3.540 1.00 42.32 H new ATOM 0 HG12 VAL A 64 1.250 -5.940 -3.600 1.00 42.32 H new ATOM 0 HG13 VAL A 64 0.592 -5.419 -2.031 1.00 42.32 H new ATOM 0 HG21 VAL A 64 0.361 -2.432 -2.809 1.00 73.44 H new ATOM 0 HG22 VAL A 64 1.033 -2.990 -1.258 1.00 73.44 H new ATOM 0 HG23 VAL A 64 1.993 -1.926 -2.312 1.00 73.44 H new ATOM 1039 N GLU A 65 5.264 -3.655 -3.240 1.00 24.31 N ATOM 1040 CA GLU A 65 6.348 -2.700 -3.502 1.00 31.10 C ATOM 1041 C GLU A 65 5.877 -1.612 -4.473 1.00 72.11 C ATOM 1042 O GLU A 65 5.646 -1.885 -5.647 1.00 74.32 O ATOM 1043 CB GLU A 65 7.570 -3.425 -4.089 1.00 54.33 C ATOM 1044 CG GLU A 65 8.754 -2.504 -4.392 1.00 51.25 C ATOM 1045 CD GLU A 65 9.455 -1.991 -3.140 1.00 20.33 C ATOM 1046 OE1 GLU A 65 8.985 -0.996 -2.548 1.00 64.32 O ATOM 1047 OE2 GLU A 65 10.491 -2.578 -2.754 1.00 22.13 O ATOM 0 H GLU A 65 5.356 -4.541 -3.738 1.00 24.31 H new ATOM 0 HA GLU A 65 6.631 -2.235 -2.558 1.00 31.10 H new ATOM 0 HB2 GLU A 65 7.893 -4.196 -3.390 1.00 54.33 H new ATOM 0 HB3 GLU A 65 7.273 -3.932 -5.007 1.00 54.33 H new ATOM 0 HG2 GLU A 65 9.474 -3.041 -5.009 1.00 51.25 H new ATOM 0 HG3 GLU A 65 8.404 -1.654 -4.978 1.00 51.25 H new ATOM 1054 N THR A 66 5.735 -0.385 -3.981 1.00 71.23 N ATOM 1055 CA THR A 66 5.190 0.722 -4.784 1.00 35.42 C ATOM 1056 C THR A 66 6.218 1.835 -5.020 1.00 71.44 C ATOM 1057 O THR A 66 7.333 1.799 -4.498 1.00 71.43 O ATOM 1058 CB THR A 66 3.958 1.363 -4.100 1.00 71.14 C ATOM 1059 OG1 THR A 66 4.360 2.036 -2.896 1.00 31.40 O ATOM 1060 CG2 THR A 66 2.905 0.311 -3.769 1.00 65.13 C ATOM 0 H THR A 66 5.989 -0.125 -3.028 1.00 71.23 H new ATOM 0 HA THR A 66 4.910 0.277 -5.739 1.00 35.42 H new ATOM 0 HB THR A 66 3.522 2.082 -4.794 1.00 71.14 H new ATOM 0 HG1 THR A 66 4.685 1.378 -2.246 1.00 31.40 H new ATOM 0 HG21 THR A 66 2.051 0.789 -3.289 1.00 65.13 H new ATOM 0 HG22 THR A 66 2.579 -0.178 -4.687 1.00 65.13 H new ATOM 0 HG23 THR A 66 3.332 -0.431 -3.094 1.00 65.13 H new ATOM 1068 N ASN A 67 5.826 2.835 -5.808 1.00 13.11 N ATOM 1069 CA ASN A 67 6.659 4.024 -6.036 1.00 74.52 C ATOM 1070 C ASN A 67 6.964 4.753 -4.714 1.00 30.42 C ATOM 1071 O ASN A 67 8.016 5.379 -4.563 1.00 32.15 O ATOM 1072 CB ASN A 67 5.974 4.974 -7.030 1.00 64.22 C ATOM 1073 CG ASN A 67 4.586 5.397 -6.579 1.00 2.30 C ATOM 1074 OD1 ASN A 67 3.903 4.672 -5.868 1.00 71.02 O ATOM 1075 ND2 ASN A 67 4.145 6.562 -7.004 1.00 25.23 N ATOM 0 H ASN A 67 4.934 2.849 -6.303 1.00 13.11 H new ATOM 0 HA ASN A 67 7.607 3.695 -6.462 1.00 74.52 H new ATOM 0 HB2 ASN A 67 6.594 5.861 -7.164 1.00 64.22 H new ATOM 0 HB3 ASN A 67 5.902 4.486 -8.002 1.00 64.22 H new ATOM 0 HD21 ASN A 67 3.212 6.881 -6.742 1.00 25.23 H new ATOM 0 HD22 ASN A 67 4.736 7.146 -7.596 1.00 25.23 H new ATOM 1082 N LEU A 68 6.039 4.661 -3.760 1.00 25.32 N ATOM 1083 CA LEU A 68 6.259 5.196 -2.410 1.00 44.31 C ATOM 1084 C LEU A 68 7.083 4.212 -1.562 1.00 44.25 C ATOM 1085 O LEU A 68 7.816 4.611 -0.653 1.00 52.52 O ATOM 1086 CB LEU A 68 4.913 5.483 -1.725 1.00 2.32 C ATOM 1087 CG LEU A 68 4.005 6.490 -2.455 1.00 63.23 C ATOM 1088 CD1 LEU A 68 2.700 6.700 -1.687 1.00 40.42 C ATOM 1089 CD2 LEU A 68 4.731 7.821 -2.670 1.00 63.14 C ATOM 0 H LEU A 68 5.128 4.221 -3.893 1.00 25.32 H new ATOM 0 HA LEU A 68 6.817 6.128 -2.499 1.00 44.31 H new ATOM 0 HB2 LEU A 68 4.372 4.543 -1.616 1.00 2.32 H new ATOM 0 HB3 LEU A 68 5.108 5.857 -0.720 1.00 2.32 H new ATOM 0 HG LEU A 68 3.759 6.077 -3.433 1.00 63.23 H new ATOM 0 HD11 LEU A 68 2.074 7.415 -2.221 1.00 40.42 H new ATOM 0 HD12 LEU A 68 2.172 5.750 -1.600 1.00 40.42 H new ATOM 0 HD13 LEU A 68 2.922 7.085 -0.691 1.00 40.42 H new ATOM 0 HD21 LEU A 68 4.070 8.516 -3.187 1.00 63.14 H new ATOM 0 HD22 LEU A 68 5.015 8.240 -1.705 1.00 63.14 H new ATOM 0 HD23 LEU A 68 5.625 7.655 -3.271 1.00 63.14 H new ATOM 1101 N GLY A 69 6.955 2.924 -1.867 1.00 50.50 N ATOM 1102 CA GLY A 69 7.704 1.896 -1.155 1.00 75.44 C ATOM 1103 C GLY A 69 6.832 0.736 -0.684 1.00 53.12 C ATOM 1104 O GLY A 69 5.817 0.417 -1.301 1.00 34.54 O ATOM 0 H GLY A 69 6.341 2.569 -2.600 1.00 50.50 H new ATOM 0 HA2 GLY A 69 8.489 1.511 -1.806 1.00 75.44 H new ATOM 0 HA3 GLY A 69 8.196 2.346 -0.293 1.00 75.44 H new ATOM 1108 N ASN A 70 7.231 0.111 0.417 1.00 41.32 N ATOM 1109 CA ASN A 70 6.500 -1.027 0.984 1.00 64.44 C ATOM 1110 C ASN A 70 5.121 -0.608 1.524 1.00 41.44 C ATOM 1111 O ASN A 70 5.023 0.238 2.410 1.00 11.04 O ATOM 1112 CB ASN A 70 7.333 -1.655 2.107 1.00 42.13 C ATOM 1113 CG ASN A 70 8.594 -2.347 1.613 1.00 0.22 C ATOM 1114 OD1 ASN A 70 9.154 -3.182 2.309 1.00 10.24 O ATOM 1115 ND2 ASN A 70 9.045 -2.034 0.409 1.00 2.02 N ATOM 0 H ASN A 70 8.065 0.373 0.943 1.00 41.32 H new ATOM 0 HA ASN A 70 6.334 -1.755 0.190 1.00 64.44 H new ATOM 0 HB2 ASN A 70 7.610 -0.879 2.821 1.00 42.13 H new ATOM 0 HB3 ASN A 70 6.718 -2.377 2.644 1.00 42.13 H new ATOM 0 HD21 ASN A 70 9.878 -2.493 0.041 1.00 2.02 H new ATOM 0 HD22 ASN A 70 8.559 -1.334 -0.151 1.00 2.02 H new ATOM 1122 N VAL A 71 4.059 -1.202 0.982 1.00 61.32 N ATOM 1123 CA VAL A 71 2.691 -0.910 1.433 1.00 44.10 C ATOM 1124 C VAL A 71 1.943 -2.194 1.831 1.00 24.01 C ATOM 1125 O VAL A 71 1.783 -3.101 1.020 1.00 52.14 O ATOM 1126 CB VAL A 71 1.890 -0.171 0.333 1.00 70.32 C ATOM 1127 CG1 VAL A 71 0.473 0.144 0.807 1.00 0.22 C ATOM 1128 CG2 VAL A 71 2.616 1.102 -0.097 1.00 41.00 C ATOM 0 H VAL A 71 4.115 -1.889 0.230 1.00 61.32 H new ATOM 0 HA VAL A 71 2.775 -0.267 2.309 1.00 44.10 H new ATOM 0 HB VAL A 71 1.814 -0.829 -0.532 1.00 70.32 H new ATOM 0 HG11 VAL A 71 -0.068 0.663 0.016 1.00 0.22 H new ATOM 0 HG12 VAL A 71 -0.044 -0.784 1.052 1.00 0.22 H new ATOM 0 HG13 VAL A 71 0.518 0.778 1.692 1.00 0.22 H new ATOM 0 HG21 VAL A 71 2.038 1.607 -0.870 1.00 41.00 H new ATOM 0 HG22 VAL A 71 2.730 1.764 0.762 1.00 41.00 H new ATOM 0 HG23 VAL A 71 3.600 0.845 -0.489 1.00 41.00 H new ATOM 1138 N ARG A 72 1.475 -2.262 3.074 1.00 71.43 N ATOM 1139 CA ARG A 72 0.785 -3.461 3.573 1.00 0.54 C ATOM 1140 C ARG A 72 -0.728 -3.388 3.312 1.00 34.40 C ATOM 1141 O ARG A 72 -1.409 -2.504 3.833 1.00 45.43 O ATOM 1142 CB ARG A 72 1.040 -3.631 5.074 1.00 0.23 C ATOM 1143 CG ARG A 72 0.566 -4.971 5.635 1.00 13.44 C ATOM 1144 CD ARG A 72 0.859 -5.092 7.127 1.00 62.20 C ATOM 1145 NE ARG A 72 2.290 -4.967 7.423 1.00 55.11 N ATOM 1146 CZ ARG A 72 2.770 -4.377 8.487 1.00 5.24 C ATOM 1147 NH1 ARG A 72 1.976 -3.822 9.348 1.00 44.45 N ATOM 1148 NH2 ARG A 72 4.050 -4.334 8.677 1.00 54.32 N ATOM 0 H ARG A 72 1.557 -1.508 3.756 1.00 71.43 H new ATOM 0 HA ARG A 72 1.184 -4.321 3.035 1.00 0.54 H new ATOM 0 HB2 ARG A 72 2.108 -3.526 5.265 1.00 0.23 H new ATOM 0 HB3 ARG A 72 0.539 -2.826 5.611 1.00 0.23 H new ATOM 0 HG2 ARG A 72 -0.505 -5.079 5.464 1.00 13.44 H new ATOM 0 HG3 ARG A 72 1.057 -5.784 5.100 1.00 13.44 H new ATOM 0 HD2 ARG A 72 0.309 -4.321 7.667 1.00 62.20 H new ATOM 0 HD3 ARG A 72 0.498 -6.054 7.490 1.00 62.20 H new ATOM 0 HE ARG A 72 2.952 -5.365 6.757 1.00 55.11 H new ATOM 0 HH11 ARG A 72 0.967 -3.843 9.199 1.00 44.45 H new ATOM 0 HH12 ARG A 72 2.360 -3.364 10.175 1.00 44.45 H new ATOM 0 HH21 ARG A 72 4.681 -4.760 7.998 1.00 54.32 H new ATOM 0 HH22 ARG A 72 4.427 -3.875 9.506 1.00 54.32 H new ATOM 1162 N VAL A 73 -1.243 -4.329 2.521 1.00 10.23 N ATOM 1163 CA VAL A 73 -2.669 -4.361 2.157 1.00 30.31 C ATOM 1164 C VAL A 73 -3.582 -4.537 3.387 1.00 24.32 C ATOM 1165 O VAL A 73 -3.394 -5.454 4.191 1.00 12.25 O ATOM 1166 CB VAL A 73 -2.960 -5.491 1.137 1.00 51.31 C ATOM 1167 CG1 VAL A 73 -4.433 -5.499 0.728 1.00 14.23 C ATOM 1168 CG2 VAL A 73 -2.061 -5.354 -0.092 1.00 12.44 C ATOM 0 H VAL A 73 -0.694 -5.086 2.115 1.00 10.23 H new ATOM 0 HA VAL A 73 -2.891 -3.396 1.702 1.00 30.31 H new ATOM 0 HB VAL A 73 -2.740 -6.443 1.621 1.00 51.31 H new ATOM 0 HG11 VAL A 73 -4.607 -6.302 0.012 1.00 14.23 H new ATOM 0 HG12 VAL A 73 -5.054 -5.657 1.609 1.00 14.23 H new ATOM 0 HG13 VAL A 73 -4.689 -4.543 0.271 1.00 14.23 H new ATOM 0 HG21 VAL A 73 -2.281 -6.157 -0.795 1.00 12.44 H new ATOM 0 HG22 VAL A 73 -2.243 -4.392 -0.571 1.00 12.44 H new ATOM 0 HG23 VAL A 73 -1.016 -5.415 0.213 1.00 12.44 H new ATOM 1178 N THR A 74 -4.577 -3.654 3.514 1.00 23.13 N ATOM 1179 CA THR A 74 -5.523 -3.683 4.643 1.00 75.42 C ATOM 1180 C THR A 74 -6.927 -4.118 4.205 1.00 14.12 C ATOM 1181 O THR A 74 -7.442 -5.136 4.659 1.00 30.33 O ATOM 1182 CB THR A 74 -5.635 -2.297 5.321 1.00 31.41 C ATOM 1183 OG1 THR A 74 -6.051 -1.310 4.363 1.00 64.23 O ATOM 1184 CG2 THR A 74 -4.308 -1.879 5.939 1.00 23.53 C ATOM 0 H THR A 74 -4.752 -2.904 2.846 1.00 23.13 H new ATOM 0 HA THR A 74 -5.125 -4.411 5.350 1.00 75.42 H new ATOM 0 HB THR A 74 -6.378 -2.371 6.115 1.00 31.41 H new ATOM 0 HG1 THR A 74 -6.121 -0.437 4.802 1.00 64.23 H new ATOM 0 HG21 THR A 74 -4.417 -0.901 6.408 1.00 23.53 H new ATOM 0 HG22 THR A 74 -4.010 -2.611 6.690 1.00 23.53 H new ATOM 0 HG23 THR A 74 -3.546 -1.826 5.162 1.00 23.53 H new ATOM 1192 N SER A 75 -7.555 -3.325 3.338 1.00 3.30 N ATOM 1193 CA SER A 75 -8.899 -3.643 2.829 1.00 53.51 C ATOM 1194 C SER A 75 -8.839 -4.715 1.735 1.00 24.21 C ATOM 1195 O SER A 75 -7.822 -4.863 1.056 1.00 14.52 O ATOM 1196 CB SER A 75 -9.583 -2.383 2.280 1.00 74.41 C ATOM 1197 OG SER A 75 -10.868 -2.675 1.744 1.00 52.44 O ATOM 0 H SER A 75 -7.161 -2.459 2.971 1.00 3.30 H new ATOM 0 HA SER A 75 -9.482 -4.031 3.664 1.00 53.51 H new ATOM 0 HB2 SER A 75 -9.680 -1.645 3.076 1.00 74.41 H new ATOM 0 HB3 SER A 75 -8.958 -1.937 1.506 1.00 74.41 H new ATOM 0 HG SER A 75 -11.276 -1.851 1.405 1.00 52.44 H new ATOM 1284 N VAL A 82 -10.981 -1.439 -5.995 1.00 0.24 N ATOM 1285 CA VAL A 82 -9.790 -0.707 -5.549 1.00 25.14 C ATOM 1286 C VAL A 82 -8.979 -1.528 -4.526 1.00 23.13 C ATOM 1287 O VAL A 82 -9.492 -2.484 -3.934 1.00 53.34 O ATOM 1288 CB VAL A 82 -10.198 0.658 -4.924 1.00 74.31 C ATOM 1289 CG1 VAL A 82 -11.022 0.458 -3.650 1.00 2.21 C ATOM 1290 CG2 VAL A 82 -8.978 1.540 -4.654 1.00 12.50 C ATOM 0 HA VAL A 82 -9.162 -0.531 -6.422 1.00 25.14 H new ATOM 0 HB VAL A 82 -10.823 1.175 -5.652 1.00 74.31 H new ATOM 0 HG11 VAL A 82 -11.293 1.429 -3.236 1.00 2.21 H new ATOM 0 HG12 VAL A 82 -11.928 -0.101 -3.886 1.00 2.21 H new ATOM 0 HG13 VAL A 82 -10.433 -0.097 -2.919 1.00 2.21 H new ATOM 0 HG21 VAL A 82 -9.302 2.485 -4.218 1.00 12.50 H new ATOM 0 HG22 VAL A 82 -8.307 1.031 -3.961 1.00 12.50 H new ATOM 0 HG23 VAL A 82 -8.454 1.733 -5.590 1.00 12.50 H new ATOM 1300 N ILE A 83 -7.706 -1.170 -4.347 1.00 50.35 N ATOM 1301 CA ILE A 83 -6.840 -1.803 -3.343 1.00 3.11 C ATOM 1302 C ILE A 83 -6.406 -0.773 -2.284 1.00 44.35 C ATOM 1303 O ILE A 83 -6.120 0.376 -2.614 1.00 33.45 O ATOM 1304 CB ILE A 83 -5.576 -2.423 -3.998 1.00 72.23 C ATOM 1305 CG1 ILE A 83 -5.972 -3.359 -5.155 1.00 32.33 C ATOM 1306 CG2 ILE A 83 -4.746 -3.177 -2.956 1.00 21.12 C ATOM 1307 CD1 ILE A 83 -4.794 -3.993 -5.868 1.00 64.12 C ATOM 0 H ILE A 83 -7.246 -0.438 -4.889 1.00 50.35 H new ATOM 0 HA ILE A 83 -7.415 -2.598 -2.869 1.00 3.11 H new ATOM 0 HB ILE A 83 -4.966 -1.615 -4.403 1.00 72.23 H new ATOM 0 HG12 ILE A 83 -6.615 -4.148 -4.766 1.00 32.33 H new ATOM 0 HG13 ILE A 83 -6.561 -2.796 -5.879 1.00 32.33 H new ATOM 0 HG21 ILE A 83 -3.864 -3.605 -3.433 1.00 21.12 H new ATOM 0 HG22 ILE A 83 -4.435 -2.488 -2.171 1.00 21.12 H new ATOM 0 HG23 ILE A 83 -5.347 -3.976 -2.521 1.00 21.12 H new ATOM 0 HD11 ILE A 83 -5.157 -4.637 -6.669 1.00 64.12 H new ATOM 0 HD12 ILE A 83 -4.161 -3.212 -6.289 1.00 64.12 H new ATOM 0 HD13 ILE A 83 -4.216 -4.586 -5.159 1.00 64.12 H new ATOM 1319 N ASN A 84 -6.362 -1.179 -1.013 1.00 25.34 N ATOM 1320 CA ASN A 84 -5.991 -0.266 0.082 1.00 64.02 C ATOM 1321 C ASN A 84 -4.862 -0.853 0.946 1.00 62.44 C ATOM 1322 O ASN A 84 -4.786 -2.067 1.135 1.00 65.41 O ATOM 1323 CB ASN A 84 -7.212 0.025 0.961 1.00 51.12 C ATOM 1324 CG ASN A 84 -8.389 0.553 0.162 1.00 75.25 C ATOM 1325 OD1 ASN A 84 -9.223 -0.209 -0.316 1.00 60.34 O ATOM 1326 ND2 ASN A 84 -8.464 1.857 0.009 1.00 23.25 N ATOM 0 H ASN A 84 -6.577 -2.130 -0.713 1.00 25.34 H new ATOM 0 HA ASN A 84 -5.632 0.661 -0.366 1.00 64.02 H new ATOM 0 HB2 ASN A 84 -7.508 -0.887 1.479 1.00 51.12 H new ATOM 0 HB3 ASN A 84 -6.940 0.752 1.726 1.00 51.12 H new ATOM 0 HD21 ASN A 84 -9.234 2.265 -0.521 1.00 23.25 H new ATOM 0 HD22 ASN A 84 -7.752 2.461 0.421 1.00 23.25 H new ATOM 1333 N GLY A 85 -3.994 0.013 1.473 1.00 32.40 N ATOM 1334 CA GLY A 85 -2.892 -0.448 2.319 1.00 12.32 C ATOM 1335 C GLY A 85 -2.242 0.667 3.139 1.00 73.33 C ATOM 1336 O GLY A 85 -2.648 1.822 3.052 1.00 25.50 O ATOM 0 H GLY A 85 -4.031 1.023 1.332 1.00 32.40 H new ATOM 0 HA2 GLY A 85 -3.262 -1.217 2.997 1.00 12.32 H new ATOM 0 HA3 GLY A 85 -2.134 -0.915 1.691 1.00 12.32 H new ATOM 1340 N VAL A 86 -1.228 0.316 3.939 1.00 33.12 N ATOM 1341 CA VAL A 86 -0.509 1.295 4.781 1.00 12.12 C ATOM 1342 C VAL A 86 0.944 1.474 4.316 1.00 63.21 C ATOM 1343 O VAL A 86 1.615 0.497 3.975 1.00 64.35 O ATOM 1344 CB VAL A 86 -0.479 0.861 6.272 1.00 12.31 C ATOM 1345 CG1 VAL A 86 0.022 1.998 7.163 1.00 73.21 C ATOM 1346 CG2 VAL A 86 -1.846 0.366 6.726 1.00 73.44 C ATOM 0 H VAL A 86 -0.882 -0.640 4.025 1.00 33.12 H new ATOM 0 HA VAL A 86 -1.054 2.234 4.681 1.00 12.12 H new ATOM 0 HB VAL A 86 0.221 0.031 6.366 1.00 12.31 H new ATOM 0 HG11 VAL A 86 0.033 1.668 8.202 1.00 73.21 H new ATOM 0 HG12 VAL A 86 1.031 2.280 6.861 1.00 73.21 H new ATOM 0 HG13 VAL A 86 -0.640 2.858 7.063 1.00 73.21 H new ATOM 0 HG21 VAL A 86 -1.796 0.069 7.773 1.00 73.44 H new ATOM 0 HG22 VAL A 86 -2.579 1.164 6.610 1.00 73.44 H new ATOM 0 HG23 VAL A 86 -2.143 -0.490 6.120 1.00 73.44 H new ATOM 1356 N LEU A 87 1.430 2.715 4.326 1.00 35.52 N ATOM 1357 CA LEU A 87 2.825 3.005 3.967 1.00 22.02 C ATOM 1358 C LEU A 87 3.782 2.575 5.091 1.00 21.25 C ATOM 1359 O LEU A 87 3.855 3.211 6.140 1.00 32.31 O ATOM 1360 CB LEU A 87 3.003 4.505 3.675 1.00 11.30 C ATOM 1361 CG LEU A 87 4.426 4.937 3.273 1.00 32.33 C ATOM 1362 CD1 LEU A 87 4.860 4.251 1.977 1.00 24.33 C ATOM 1363 CD2 LEU A 87 4.515 6.459 3.143 1.00 33.13 C ATOM 0 H LEU A 87 0.882 3.537 4.578 1.00 35.52 H new ATOM 0 HA LEU A 87 3.066 2.436 3.069 1.00 22.02 H new ATOM 0 HB2 LEU A 87 2.317 4.786 2.876 1.00 11.30 H new ATOM 0 HB3 LEU A 87 2.708 5.068 4.561 1.00 11.30 H new ATOM 0 HG LEU A 87 5.110 4.625 4.062 1.00 32.33 H new ATOM 0 HD11 LEU A 87 5.868 4.573 1.715 1.00 24.33 H new ATOM 0 HD12 LEU A 87 4.849 3.170 2.116 1.00 24.33 H new ATOM 0 HD13 LEU A 87 4.173 4.521 1.175 1.00 24.33 H new ATOM 0 HD21 LEU A 87 5.529 6.741 2.858 1.00 33.13 H new ATOM 0 HD22 LEU A 87 3.816 6.801 2.380 1.00 33.13 H new ATOM 0 HD23 LEU A 87 4.264 6.921 4.098 1.00 33.13 H new ATOM 1375 N ILE A 88 4.511 1.491 4.870 1.00 2.12 N ATOM 1376 CA ILE A 88 5.455 0.978 5.868 1.00 22.43 C ATOM 1377 C ILE A 88 6.864 0.849 5.282 1.00 33.30 C ATOM 1378 O ILE A 88 7.104 1.166 4.115 1.00 24.31 O ATOM 1379 CB ILE A 88 5.011 -0.402 6.411 1.00 21.22 C ATOM 1380 CG1 ILE A 88 5.025 -1.441 5.280 1.00 35.04 C ATOM 1381 CG2 ILE A 88 3.624 -0.313 7.054 1.00 21.03 C ATOM 1382 CD1 ILE A 88 4.531 -2.809 5.694 1.00 42.15 C ATOM 0 H ILE A 88 4.471 0.945 4.009 1.00 2.12 H new ATOM 0 HA ILE A 88 5.467 1.697 6.687 1.00 22.43 H new ATOM 0 HB ILE A 88 5.715 -0.717 7.181 1.00 21.22 H new ATOM 0 HG12 ILE A 88 4.408 -1.077 4.459 1.00 35.04 H new ATOM 0 HG13 ILE A 88 6.042 -1.534 4.898 1.00 35.04 H new ATOM 0 HG21 ILE A 88 3.333 -1.294 7.428 1.00 21.03 H new ATOM 0 HG22 ILE A 88 3.651 0.397 7.880 1.00 21.03 H new ATOM 0 HG23 ILE A 88 2.900 0.022 6.312 1.00 21.03 H new ATOM 0 HD11 ILE A 88 4.572 -3.485 4.840 1.00 42.15 H new ATOM 0 HD12 ILE A 88 5.162 -3.197 6.494 1.00 42.15 H new ATOM 0 HD13 ILE A 88 3.503 -2.733 6.047 1.00 42.15 H new ATOM 1394 N ARG A 89 7.796 0.372 6.096 1.00 60.42 N ATOM 1395 CA ARG A 89 9.186 0.191 5.664 1.00 61.41 C ATOM 1396 C ARG A 89 9.770 -1.119 6.220 1.00 11.15 C ATOM 1397 O ARG A 89 10.605 -1.103 7.125 1.00 2.34 O ATOM 1398 CB ARG A 89 10.056 1.385 6.107 1.00 14.54 C ATOM 1399 CG ARG A 89 9.606 2.742 5.562 1.00 51.40 C ATOM 1400 CD ARG A 89 9.739 2.833 4.043 1.00 14.14 C ATOM 1401 NE ARG A 89 9.247 4.113 3.527 1.00 62.53 N ATOM 1402 CZ ARG A 89 9.051 4.370 2.260 1.00 10.05 C ATOM 1403 NH1 ARG A 89 9.323 3.487 1.355 1.00 54.42 N ATOM 1404 NH2 ARG A 89 8.590 5.520 1.892 1.00 33.31 N ATOM 0 H ARG A 89 7.619 0.101 7.063 1.00 60.42 H new ATOM 0 HA ARG A 89 9.191 0.138 4.575 1.00 61.41 H new ATOM 0 HB2 ARG A 89 10.060 1.430 7.196 1.00 14.54 H new ATOM 0 HB3 ARG A 89 11.084 1.205 5.792 1.00 14.54 H new ATOM 0 HG2 ARG A 89 8.568 2.918 5.844 1.00 51.40 H new ATOM 0 HG3 ARG A 89 10.200 3.531 6.024 1.00 51.40 H new ATOM 0 HD2 ARG A 89 10.784 2.706 3.762 1.00 14.14 H new ATOM 0 HD3 ARG A 89 9.183 2.017 3.580 1.00 14.14 H new ATOM 0 HE ARG A 89 9.044 4.852 4.200 1.00 62.53 H new ATOM 0 HH11 ARG A 89 9.695 2.577 1.626 1.00 54.42 H new ATOM 0 HH12 ARG A 89 9.165 3.701 0.370 1.00 54.42 H new ATOM 0 HH21 ARG A 89 8.377 6.232 2.591 1.00 33.31 H new ATOM 0 HH22 ARG A 89 8.439 5.716 0.902 1.00 33.31 H new