USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 363 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 42 SER OG : rot 101:sc= 0.228 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -10.7! C(o=-11!,f=-17!) USER MOD Set 2.1: A 39 MET CE :methyl 143:sc= -5.26! (180deg=-5.93!) USER MOD Set 2.2: A 62 MET CE :methyl -152:sc= -0.487 (180deg=-2.41) USER MOD Single : A 29 ASN : amide:sc= -1.82 K(o=-1.8,f=-15!) USER MOD Single : A 35 GLN : amide:sc= -0.675 X(o=-0.67,f=-0.78) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 46 CYS SG : rot 160:sc= -6.58! USER MOD Single : A 47 GLN : amide:sc= -1.09 K(o=-1.1,f=-3.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -6.79! C(o=-6.8!,f=-6.6!) USER MOD Single : A 53 THR OG1 : rot -88:sc= 0.654 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -2.59! C(o=-2.6!,f=-2.9!) USER MOD Single : A 63 ASN : amide:sc= -0.166 X(o=-0.17,f=-0.57) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -6.73! C(o=-6.7!,f=-8.7!) USER MOD Single : A 69 MET CE :methyl -157:sc= -0.0242 (180deg=-0.679) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.443 -6.231 -4.237 1.00 0.00 N ATOM 351 CA ALA A 28 8.266 -4.889 -4.765 1.00 0.00 C ATOM 352 C ALA A 28 7.285 -4.932 -5.938 1.00 0.00 C ATOM 353 O ALA A 28 7.689 -5.125 -7.083 1.00 0.00 O ATOM 354 CB ALA A 28 9.627 -4.314 -5.164 1.00 0.00 C ATOM 0 HA ALA A 28 7.843 -4.231 -4.006 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.495 -3.307 -5.560 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.277 -4.277 -4.290 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.080 -4.947 -5.927 1.00 0.00 H new ATOM 360 N ASN A 29 6.014 -4.747 -5.611 1.00 0.00 N ATOM 361 CA ASN A 29 4.972 -4.762 -6.624 1.00 0.00 C ATOM 362 C ASN A 29 5.450 -3.987 -7.853 1.00 0.00 C ATOM 363 O ASN A 29 5.968 -2.879 -7.730 1.00 0.00 O ATOM 364 CB ASN A 29 3.695 -4.093 -6.110 1.00 0.00 C ATOM 365 CG ASN A 29 2.505 -4.415 -7.016 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.278 -3.782 -8.034 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.760 -5.430 -6.590 1.00 0.00 N ATOM 0 H ASN A 29 5.683 -4.586 -4.660 1.00 0.00 H new ATOM 0 HA ASN A 29 4.759 -5.801 -6.874 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.486 -4.431 -5.095 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.839 -3.014 -6.063 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.942 -5.722 -7.125 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.007 -5.917 -5.728 1.00 0.00 H new ATOM 374 N GLU A 30 5.258 -4.601 -9.012 1.00 0.00 N ATOM 375 CA GLU A 30 5.664 -3.983 -10.262 1.00 0.00 C ATOM 376 C GLU A 30 4.780 -2.772 -10.566 1.00 0.00 C ATOM 377 O GLU A 30 5.213 -1.834 -11.234 1.00 0.00 O ATOM 378 CB GLU A 30 5.624 -4.992 -11.411 1.00 0.00 C ATOM 379 CG GLU A 30 6.960 -5.728 -11.541 1.00 0.00 C ATOM 380 CD GLU A 30 7.516 -5.608 -12.961 1.00 0.00 C ATOM 381 OE1 GLU A 30 7.297 -4.537 -13.568 1.00 0.00 O ATOM 382 OE2 GLU A 30 8.147 -6.590 -13.408 1.00 0.00 O ATOM 0 H GLU A 30 4.827 -5.520 -9.111 1.00 0.00 H new ATOM 0 HA GLU A 30 6.694 -3.641 -10.158 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.823 -5.712 -11.240 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.396 -4.477 -12.344 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.677 -5.317 -10.830 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.826 -6.779 -11.287 1.00 0.00 H new ATOM 389 N GLU A 31 3.556 -2.831 -10.062 1.00 0.00 N ATOM 390 CA GLU A 31 2.607 -1.750 -10.271 1.00 0.00 C ATOM 391 C GLU A 31 2.964 -0.552 -9.389 1.00 0.00 C ATOM 392 O GLU A 31 3.079 0.570 -9.877 1.00 0.00 O ATOM 393 CB GLU A 31 1.175 -2.219 -10.007 1.00 0.00 C ATOM 394 CG GLU A 31 0.257 -1.867 -11.179 1.00 0.00 C ATOM 395 CD GLU A 31 -0.933 -1.027 -10.710 1.00 0.00 C ATOM 396 OE1 GLU A 31 -1.655 -1.515 -9.815 1.00 0.00 O ATOM 397 OE2 GLU A 31 -1.093 0.085 -11.258 1.00 0.00 O ATOM 0 H GLU A 31 3.199 -3.611 -9.509 1.00 0.00 H new ATOM 0 HA GLU A 31 2.665 -1.438 -11.314 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.166 -3.297 -9.844 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.799 -1.756 -9.095 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.819 -1.318 -11.934 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.102 -2.781 -11.652 1.00 0.00 H new ATOM 404 N ILE A 32 3.128 -0.832 -8.104 1.00 0.00 N ATOM 405 CA ILE A 32 3.469 0.208 -7.149 1.00 0.00 C ATOM 406 C ILE A 32 4.803 0.843 -7.548 1.00 0.00 C ATOM 407 O ILE A 32 4.966 2.059 -7.462 1.00 0.00 O ATOM 408 CB ILE A 32 3.454 -0.347 -5.724 1.00 0.00 C ATOM 409 CG1 ILE A 32 2.126 -1.045 -5.421 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.770 0.749 -4.705 1.00 0.00 C ATOM 411 CD1 ILE A 32 2.060 -1.488 -3.958 1.00 0.00 C ATOM 0 H ILE A 32 3.031 -1.765 -7.702 1.00 0.00 H new ATOM 0 HA ILE A 32 2.721 1.000 -7.165 1.00 0.00 H new ATOM 0 HB ILE A 32 4.239 -1.099 -5.643 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.298 -0.370 -5.638 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.009 -1.911 -6.072 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.753 0.327 -3.700 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.758 1.161 -4.909 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.024 1.541 -4.779 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.106 -1.981 -3.770 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.874 -2.182 -3.751 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.152 -0.617 -3.310 1.00 0.00 H new ATOM 423 N VAL A 33 5.723 -0.010 -7.975 1.00 0.00 N ATOM 424 CA VAL A 33 7.038 0.453 -8.387 1.00 0.00 C ATOM 425 C VAL A 33 6.914 1.220 -9.705 1.00 0.00 C ATOM 426 O VAL A 33 7.494 2.294 -9.858 1.00 0.00 O ATOM 427 CB VAL A 33 8.005 -0.730 -8.472 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.365 -0.287 -9.017 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.156 -1.414 -7.112 1.00 0.00 C ATOM 0 H VAL A 33 5.584 -1.018 -8.045 1.00 0.00 H new ATOM 0 HA VAL A 33 7.450 1.141 -7.649 1.00 0.00 H new ATOM 0 HB VAL A 33 7.585 -1.457 -9.167 1.00 0.00 H new ATOM 0 HG11 VAL A 33 10.034 -1.146 -9.068 1.00 0.00 H new ATOM 0 HG12 VAL A 33 9.238 0.133 -10.015 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.793 0.468 -8.357 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.848 -2.251 -7.201 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.542 -0.699 -6.386 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.185 -1.780 -6.779 1.00 0.00 H new ATOM 439 N ALA A 34 6.154 0.639 -10.622 1.00 0.00 N ATOM 440 CA ALA A 34 5.947 1.255 -11.921 1.00 0.00 C ATOM 441 C ALA A 34 5.341 2.647 -11.730 1.00 0.00 C ATOM 442 O ALA A 34 5.612 3.558 -12.511 1.00 0.00 O ATOM 443 CB ALA A 34 5.064 0.348 -12.781 1.00 0.00 C ATOM 0 H ALA A 34 5.674 -0.252 -10.491 1.00 0.00 H new ATOM 0 HA ALA A 34 6.896 1.377 -12.443 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.908 0.810 -13.756 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.552 -0.618 -12.911 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.102 0.205 -12.290 1.00 0.00 H new ATOM 449 N GLN A 35 4.533 2.768 -10.687 1.00 0.00 N ATOM 450 CA GLN A 35 3.887 4.033 -10.384 1.00 0.00 C ATOM 451 C GLN A 35 4.899 5.019 -9.797 1.00 0.00 C ATOM 452 O GLN A 35 4.961 6.174 -10.216 1.00 0.00 O ATOM 453 CB GLN A 35 2.704 3.832 -9.435 1.00 0.00 C ATOM 454 CG GLN A 35 1.525 3.178 -10.158 1.00 0.00 C ATOM 455 CD GLN A 35 0.199 3.800 -9.718 1.00 0.00 C ATOM 456 OE1 GLN A 35 0.040 5.008 -9.656 1.00 0.00 O ATOM 457 NE2 GLN A 35 -0.742 2.909 -9.416 1.00 0.00 N ATOM 0 H GLN A 35 4.311 2.010 -10.041 1.00 0.00 H new ATOM 0 HA GLN A 35 3.498 4.451 -11.313 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.010 3.210 -8.594 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.395 4.793 -9.024 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.645 3.293 -11.235 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.515 2.108 -9.951 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.542 1.911 -9.490 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.663 3.224 -9.111 1.00 0.00 H new ATOM 466 N LEU A 36 5.668 4.527 -8.837 1.00 0.00 N ATOM 467 CA LEU A 36 6.675 5.350 -8.188 1.00 0.00 C ATOM 468 C LEU A 36 7.749 5.733 -9.209 1.00 0.00 C ATOM 469 O LEU A 36 8.026 6.915 -9.409 1.00 0.00 O ATOM 470 CB LEU A 36 7.228 4.643 -6.949 1.00 0.00 C ATOM 471 CG LEU A 36 6.231 4.402 -5.814 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.645 3.196 -4.968 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.050 5.662 -4.966 1.00 0.00 C ATOM 0 H LEU A 36 5.614 3.568 -8.493 1.00 0.00 H new ATOM 0 HA LEU A 36 6.233 6.278 -7.826 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.638 3.681 -7.257 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.057 5.233 -6.558 1.00 0.00 H new ATOM 0 HG LEU A 36 5.262 4.169 -6.255 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.920 3.046 -4.168 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.681 2.306 -5.596 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.630 3.375 -4.536 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.336 5.463 -4.167 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.008 5.950 -4.534 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.676 6.472 -5.593 1.00 0.00 H new ATOM 485 N VAL A 37 8.323 4.712 -9.827 1.00 0.00 N ATOM 486 CA VAL A 37 9.361 4.927 -10.821 1.00 0.00 C ATOM 487 C VAL A 37 8.896 5.994 -11.814 1.00 0.00 C ATOM 488 O VAL A 37 9.716 6.658 -12.447 1.00 0.00 O ATOM 489 CB VAL A 37 9.723 3.602 -11.494 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.713 3.821 -12.640 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.276 2.603 -10.476 1.00 0.00 C ATOM 0 H VAL A 37 8.089 3.733 -9.659 1.00 0.00 H new ATOM 0 HA VAL A 37 10.272 5.296 -10.349 1.00 0.00 H new ATOM 0 HB VAL A 37 8.810 3.181 -11.916 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.953 2.863 -13.101 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.267 4.481 -13.385 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.624 4.276 -12.252 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.525 1.670 -10.981 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.172 3.015 -10.012 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.525 2.412 -9.709 1.00 0.00 H new ATOM 501 N SER A 38 7.582 6.127 -11.919 1.00 0.00 N ATOM 502 CA SER A 38 6.999 7.103 -12.824 1.00 0.00 C ATOM 503 C SER A 38 6.925 8.470 -12.143 1.00 0.00 C ATOM 504 O SER A 38 7.217 9.493 -12.761 1.00 0.00 O ATOM 505 CB SER A 38 5.607 6.663 -13.285 1.00 0.00 C ATOM 506 OG SER A 38 5.536 6.514 -14.700 1.00 0.00 O ATOM 0 H SER A 38 6.905 5.575 -11.392 1.00 0.00 H new ATOM 0 HA SER A 38 7.638 7.178 -13.704 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.349 5.718 -12.807 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.869 7.396 -12.960 1.00 0.00 H new ATOM 0 HG SER A 38 4.633 6.231 -14.954 1.00 0.00 H new ATOM 512 N MET A 39 6.533 8.445 -10.877 1.00 0.00 N ATOM 513 CA MET A 39 6.417 9.670 -10.105 1.00 0.00 C ATOM 514 C MET A 39 7.730 10.455 -10.122 1.00 0.00 C ATOM 515 O MET A 39 7.725 11.682 -10.027 1.00 0.00 O ATOM 516 CB MET A 39 6.044 9.330 -8.661 1.00 0.00 C ATOM 517 CG MET A 39 4.569 8.938 -8.553 1.00 0.00 C ATOM 518 SD MET A 39 4.034 9.034 -6.853 1.00 0.00 S ATOM 519 CE MET A 39 3.597 7.326 -6.568 1.00 0.00 C ATOM 0 H MET A 39 6.292 7.595 -10.367 1.00 0.00 H new ATOM 0 HA MET A 39 5.640 10.288 -10.554 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.669 8.511 -8.304 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.244 10.188 -8.019 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.962 9.599 -9.172 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.425 7.926 -8.932 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.871 7.045 -5.551 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.523 7.198 -6.703 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.130 6.691 -7.276 1.00 0.00 H new ATOM 529 N GLY A 40 8.823 9.716 -10.243 1.00 0.00 N ATOM 530 CA GLY A 40 10.140 10.328 -10.274 1.00 0.00 C ATOM 531 C GLY A 40 11.014 9.805 -9.132 1.00 0.00 C ATOM 532 O GLY A 40 11.746 10.569 -8.505 1.00 0.00 O ATOM 0 H GLY A 40 8.823 8.699 -10.321 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.620 10.118 -11.230 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.044 11.411 -10.197 1.00 0.00 H new ATOM 536 N PHE A 41 10.909 8.505 -8.897 1.00 0.00 N ATOM 537 CA PHE A 41 11.681 7.871 -7.842 1.00 0.00 C ATOM 538 C PHE A 41 12.630 6.817 -8.415 1.00 0.00 C ATOM 539 O PHE A 41 12.594 6.528 -9.610 1.00 0.00 O ATOM 540 CB PHE A 41 10.682 7.185 -6.907 1.00 0.00 C ATOM 541 CG PHE A 41 9.978 8.141 -5.941 1.00 0.00 C ATOM 542 CD1 PHE A 41 8.819 8.750 -6.311 1.00 0.00 C ATOM 543 CD2 PHE A 41 10.510 8.381 -4.713 1.00 0.00 C ATOM 544 CE1 PHE A 41 8.165 9.636 -5.415 1.00 0.00 C ATOM 545 CE2 PHE A 41 9.856 9.267 -3.817 1.00 0.00 C ATOM 546 CZ PHE A 41 8.698 9.876 -4.186 1.00 0.00 C ATOM 0 H PHE A 41 10.301 7.874 -9.419 1.00 0.00 H new ATOM 0 HA PHE A 41 12.281 8.617 -7.321 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.930 6.673 -7.508 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.204 6.421 -6.331 1.00 0.00 H new ATOM 0 HD1 PHE A 41 8.396 8.559 -7.286 1.00 0.00 H new ATOM 0 HD2 PHE A 41 11.430 7.898 -4.419 1.00 0.00 H new ATOM 0 HE1 PHE A 41 7.245 10.119 -5.709 1.00 0.00 H new ATOM 0 HE2 PHE A 41 10.279 9.457 -2.842 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.201 10.550 -3.504 1.00 0.00 H new ATOM 556 N SER A 42 13.457 6.271 -7.535 1.00 0.00 N ATOM 557 CA SER A 42 14.415 5.255 -7.939 1.00 0.00 C ATOM 558 C SER A 42 13.788 3.865 -7.812 1.00 0.00 C ATOM 559 O SER A 42 13.430 3.439 -6.715 1.00 0.00 O ATOM 560 CB SER A 42 15.693 5.339 -7.102 1.00 0.00 C ATOM 561 OG SER A 42 15.839 6.612 -6.477 1.00 0.00 O ATOM 0 H SER A 42 13.484 6.513 -6.544 1.00 0.00 H new ATOM 0 HA SER A 42 14.683 5.432 -8.981 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.679 4.560 -6.340 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.557 5.146 -7.738 1.00 0.00 H new ATOM 0 HG SER A 42 15.562 6.550 -5.539 1.00 0.00 H new ATOM 567 N GLN A 43 13.674 3.196 -8.950 1.00 0.00 N ATOM 568 CA GLN A 43 13.097 1.863 -8.980 1.00 0.00 C ATOM 569 C GLN A 43 13.543 1.064 -7.754 1.00 0.00 C ATOM 570 O GLN A 43 12.715 0.643 -6.947 1.00 0.00 O ATOM 571 CB GLN A 43 13.465 1.135 -10.274 1.00 0.00 C ATOM 572 CG GLN A 43 12.799 -0.241 -10.337 1.00 0.00 C ATOM 573 CD GLN A 43 13.319 -1.048 -11.529 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.488 -1.010 -11.875 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.387 -1.777 -12.136 1.00 0.00 N ATOM 0 H GLN A 43 13.972 3.552 -9.858 1.00 0.00 H new ATOM 0 HA GLN A 43 12.011 1.957 -8.952 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.156 1.732 -11.132 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.547 1.022 -10.337 1.00 0.00 H new ATOM 0 HG2 GLN A 43 12.992 -0.785 -9.413 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.718 -0.123 -10.417 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.426 -1.763 -11.794 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.633 -2.350 -12.943 1.00 0.00 H new ATOM 584 N LEU A 44 14.851 0.878 -7.653 1.00 0.00 N ATOM 585 CA LEU A 44 15.417 0.136 -6.539 1.00 0.00 C ATOM 586 C LEU A 44 14.680 0.515 -5.253 1.00 0.00 C ATOM 587 O LEU A 44 14.168 -0.354 -4.548 1.00 0.00 O ATOM 588 CB LEU A 44 16.930 0.350 -6.467 1.00 0.00 C ATOM 589 CG LEU A 44 17.581 0.090 -5.106 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.821 -1.405 -4.890 1.00 0.00 C ATOM 591 CD2 LEU A 44 18.865 0.906 -4.948 1.00 0.00 C ATOM 0 H LEU A 44 15.535 1.228 -8.324 1.00 0.00 H new ATOM 0 HA LEU A 44 15.276 -0.935 -6.683 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.404 -0.298 -7.204 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.146 1.377 -6.760 1.00 0.00 H new ATOM 0 HG LEU A 44 16.892 0.421 -4.329 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.284 -1.562 -3.916 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.870 -1.936 -4.929 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.480 -1.784 -5.671 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.307 0.703 -3.973 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.571 0.629 -5.731 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.633 1.968 -5.027 1.00 0.00 H new ATOM 603 N HIS A 45 14.651 1.812 -4.985 1.00 0.00 N ATOM 604 CA HIS A 45 13.985 2.316 -3.796 1.00 0.00 C ATOM 605 C HIS A 45 12.491 1.997 -3.870 1.00 0.00 C ATOM 606 O HIS A 45 11.927 1.425 -2.937 1.00 0.00 O ATOM 607 CB HIS A 45 14.264 3.809 -3.609 1.00 0.00 C ATOM 608 CG HIS A 45 15.700 4.202 -3.861 1.00 0.00 C ATOM 609 ND1 HIS A 45 16.069 5.471 -4.270 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.853 3.480 -3.755 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.387 5.501 -4.403 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.871 4.266 -4.084 1.00 0.00 N ATOM 0 H HIS A 45 15.078 2.529 -5.571 1.00 0.00 H new ATOM 0 HA HIS A 45 14.384 1.817 -2.913 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.620 4.375 -4.281 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.993 4.094 -2.592 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.925 2.445 -3.455 1.00 0.00 H new ATOM 0 HE1 HIS A 45 17.975 6.353 -4.710 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.853 3.992 -4.096 1.00 0.00 H new ATOM 620 N CYS A 46 11.891 2.379 -4.988 1.00 0.00 N ATOM 621 CA CYS A 46 10.473 2.141 -5.196 1.00 0.00 C ATOM 622 C CYS A 46 10.157 0.710 -4.755 1.00 0.00 C ATOM 623 O CYS A 46 9.128 0.462 -4.129 1.00 0.00 O ATOM 624 CB CYS A 46 10.063 2.395 -6.648 1.00 0.00 C ATOM 625 SG CYS A 46 10.346 4.150 -7.080 1.00 0.00 S ATOM 0 H CYS A 46 12.362 2.852 -5.760 1.00 0.00 H new ATOM 0 HA CYS A 46 9.892 2.842 -4.596 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.637 1.751 -7.314 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.012 2.143 -6.787 1.00 0.00 H new ATOM 0 HG CYS A 46 10.411 4.274 -8.372 1.00 0.00 H new ATOM 631 N GLN A 47 11.061 -0.195 -5.101 1.00 0.00 N ATOM 632 CA GLN A 47 10.892 -1.594 -4.749 1.00 0.00 C ATOM 633 C GLN A 47 10.901 -1.765 -3.228 1.00 0.00 C ATOM 634 O GLN A 47 9.927 -2.243 -2.648 1.00 0.00 O ATOM 635 CB GLN A 47 11.971 -2.459 -5.404 1.00 0.00 C ATOM 636 CG GLN A 47 11.843 -2.434 -6.928 1.00 0.00 C ATOM 637 CD GLN A 47 13.062 -3.078 -7.591 1.00 0.00 C ATOM 638 OE1 GLN A 47 14.203 -2.782 -7.274 1.00 0.00 O ATOM 639 NE2 GLN A 47 12.759 -3.973 -8.527 1.00 0.00 N ATOM 0 H GLN A 47 11.913 0.014 -5.622 1.00 0.00 H new ATOM 0 HA GLN A 47 9.926 -1.928 -5.127 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.958 -2.099 -5.112 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.887 -3.485 -5.045 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.939 -2.963 -7.229 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.739 -1.405 -7.271 1.00 0.00 H new ATOM 0 HE21 GLN A 47 11.783 -4.174 -8.744 1.00 0.00 H new ATOM 0 HE22 GLN A 47 13.503 -4.459 -9.028 1.00 0.00 H new ATOM 648 N LYS A 48 12.011 -1.363 -2.627 1.00 0.00 N ATOM 649 CA LYS A 48 12.159 -1.466 -1.185 1.00 0.00 C ATOM 650 C LYS A 48 10.929 -0.860 -0.506 1.00 0.00 C ATOM 651 O LYS A 48 10.231 -1.542 0.243 1.00 0.00 O ATOM 652 CB LYS A 48 13.481 -0.837 -0.737 1.00 0.00 C ATOM 653 CG LYS A 48 14.666 -1.733 -1.104 1.00 0.00 C ATOM 654 CD LYS A 48 15.993 -1.053 -0.761 1.00 0.00 C ATOM 655 CE LYS A 48 17.123 -2.079 -0.658 1.00 0.00 C ATOM 656 NZ LYS A 48 17.673 -2.108 0.716 1.00 0.00 N ATOM 0 H LYS A 48 12.816 -0.966 -3.112 1.00 0.00 H new ATOM 0 HA LYS A 48 12.209 -2.511 -0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.600 0.140 -1.205 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.464 -0.674 0.341 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.590 -2.680 -0.570 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.636 -1.964 -2.169 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.236 -0.315 -1.525 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.897 -0.516 0.183 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.751 -3.067 -0.928 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.913 -1.831 -1.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.439 -2.810 0.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.047 -1.169 0.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 16.920 -2.366 1.386 1.00 0.00 H new ATOM 670 N ALA A 49 10.701 0.413 -0.792 1.00 0.00 N ATOM 671 CA ALA A 49 9.567 1.117 -0.218 1.00 0.00 C ATOM 672 C ALA A 49 8.359 0.180 -0.173 1.00 0.00 C ATOM 673 O ALA A 49 7.957 -0.270 0.899 1.00 0.00 O ATOM 674 CB ALA A 49 9.291 2.386 -1.027 1.00 0.00 C ATOM 0 H ALA A 49 11.282 0.975 -1.414 1.00 0.00 H new ATOM 0 HA ALA A 49 9.784 1.423 0.805 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.440 2.914 -0.596 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.169 3.031 -1.002 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.067 2.118 -2.059 1.00 0.00 H new ATOM 680 N ALA A 50 7.814 -0.088 -1.351 1.00 0.00 N ATOM 681 CA ALA A 50 6.660 -0.964 -1.460 1.00 0.00 C ATOM 682 C ALA A 50 6.859 -2.178 -0.550 1.00 0.00 C ATOM 683 O ALA A 50 6.064 -2.414 0.358 1.00 0.00 O ATOM 684 CB ALA A 50 6.456 -1.359 -2.924 1.00 0.00 C ATOM 0 H ALA A 50 8.151 0.286 -2.238 1.00 0.00 H new ATOM 0 HA ALA A 50 5.756 -0.451 -1.132 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.590 -2.016 -3.006 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.290 -0.463 -3.523 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.342 -1.879 -3.287 1.00 0.00 H new ATOM 690 N ILE A 51 7.925 -2.915 -0.826 1.00 0.00 N ATOM 691 CA ILE A 51 8.238 -4.099 -0.044 1.00 0.00 C ATOM 692 C ILE A 51 8.130 -3.764 1.445 1.00 0.00 C ATOM 693 O ILE A 51 7.376 -4.404 2.176 1.00 0.00 O ATOM 694 CB ILE A 51 9.601 -4.664 -0.450 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.575 -5.175 -1.892 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.061 -5.743 0.532 1.00 0.00 C ATOM 697 CD1 ILE A 51 10.929 -5.765 -2.289 1.00 0.00 C ATOM 0 H ILE A 51 8.582 -2.715 -1.580 1.00 0.00 H new ATOM 0 HA ILE A 51 7.517 -4.891 -0.246 1.00 0.00 H new ATOM 0 HB ILE A 51 10.332 -3.857 -0.408 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.799 -5.933 -1.999 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.318 -4.358 -2.566 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.032 -6.128 0.221 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.144 -5.315 1.531 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.335 -6.556 0.545 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.883 -6.121 -3.318 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.699 -4.998 -2.204 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.171 -6.597 -1.628 1.00 0.00 H new ATOM 709 N ASN A 52 8.896 -2.762 1.851 1.00 0.00 N ATOM 710 CA ASN A 52 8.896 -2.335 3.239 1.00 0.00 C ATOM 711 C ASN A 52 7.453 -2.143 3.709 1.00 0.00 C ATOM 712 O ASN A 52 7.165 -2.247 4.901 1.00 0.00 O ATOM 713 CB ASN A 52 9.629 -1.002 3.406 1.00 0.00 C ATOM 714 CG ASN A 52 11.100 -1.226 3.761 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.474 -1.353 4.916 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.911 -1.266 2.708 1.00 0.00 N ATOM 0 H ASN A 52 9.521 -2.234 1.242 1.00 0.00 H new ATOM 0 HA ASN A 52 9.402 -3.101 3.827 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.558 -0.426 2.484 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.148 -0.414 4.188 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.912 -1.410 2.840 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.532 -1.153 1.768 1.00 0.00 H new ATOM 723 N THR A 53 6.584 -1.865 2.749 1.00 0.00 N ATOM 724 CA THR A 53 5.177 -1.657 3.050 1.00 0.00 C ATOM 725 C THR A 53 4.325 -2.747 2.395 1.00 0.00 C ATOM 726 O THR A 53 3.164 -2.515 2.061 1.00 0.00 O ATOM 727 CB THR A 53 4.802 -0.242 2.603 1.00 0.00 C ATOM 728 OG1 THR A 53 5.527 -0.058 1.390 1.00 0.00 O ATOM 729 CG2 THR A 53 5.359 0.834 3.538 1.00 0.00 C ATOM 0 H THR A 53 6.826 -1.779 1.762 1.00 0.00 H new ATOM 0 HA THR A 53 4.985 -1.737 4.120 1.00 0.00 H new ATOM 0 HB THR A 53 3.717 -0.152 2.553 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.418 0.297 1.592 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.064 1.819 3.176 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.963 0.683 4.542 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.447 0.767 3.563 1.00 0.00 H new ATOM 737 N SER A 54 4.935 -3.911 2.232 1.00 0.00 N ATOM 738 CA SER A 54 4.247 -5.037 1.624 1.00 0.00 C ATOM 739 C SER A 54 3.403 -4.558 0.441 1.00 0.00 C ATOM 740 O SER A 54 2.336 -5.108 0.173 1.00 0.00 O ATOM 741 CB SER A 54 3.368 -5.762 2.645 1.00 0.00 C ATOM 742 OG SER A 54 3.761 -7.121 2.819 1.00 0.00 O ATOM 0 H SER A 54 5.898 -4.099 2.510 1.00 0.00 H new ATOM 0 HA SER A 54 4.996 -5.742 1.265 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.422 -5.244 3.602 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.328 -5.724 2.320 1.00 0.00 H new ATOM 0 HG SER A 54 3.177 -7.548 3.480 1.00 0.00 H new ATOM 748 N ASN A 55 3.912 -3.538 -0.234 1.00 0.00 N ATOM 749 CA ASN A 55 3.219 -2.979 -1.381 1.00 0.00 C ATOM 750 C ASN A 55 1.746 -2.764 -1.026 1.00 0.00 C ATOM 751 O ASN A 55 0.866 -2.966 -1.862 1.00 0.00 O ATOM 752 CB ASN A 55 3.283 -3.927 -2.580 1.00 0.00 C ATOM 753 CG ASN A 55 3.934 -5.256 -2.193 1.00 0.00 C ATOM 754 OD1 ASN A 55 3.277 -6.264 -1.991 1.00 0.00 O ATOM 755 ND2 ASN A 55 5.260 -5.203 -2.102 1.00 0.00 N ATOM 0 H ASN A 55 4.797 -3.084 -0.008 1.00 0.00 H new ATOM 0 HA ASN A 55 3.702 -2.037 -1.641 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.277 -4.107 -2.960 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.850 -3.462 -3.387 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.788 -6.039 -1.850 1.00 0.00 H new ATOM 0 HD22 ASN A 55 5.749 -4.327 -2.284 1.00 0.00 H new ATOM 762 N ALA A 56 1.522 -2.358 0.215 1.00 0.00 N ATOM 763 CA ALA A 56 0.171 -2.115 0.691 1.00 0.00 C ATOM 764 C ALA A 56 -0.532 -1.142 -0.259 1.00 0.00 C ATOM 765 O ALA A 56 -1.705 -1.323 -0.582 1.00 0.00 O ATOM 766 CB ALA A 56 0.222 -1.592 2.128 1.00 0.00 C ATOM 0 H ALA A 56 2.254 -2.191 0.906 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.405 -3.040 0.701 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.792 -1.410 2.485 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.704 -2.331 2.767 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.790 -0.662 2.157 1.00 0.00 H new ATOM 772 N GLY A 57 0.215 -0.132 -0.679 1.00 0.00 N ATOM 773 CA GLY A 57 -0.322 0.869 -1.585 1.00 0.00 C ATOM 774 C GLY A 57 0.786 1.787 -2.106 1.00 0.00 C ATOM 775 O GLY A 57 1.858 1.874 -1.509 1.00 0.00 O ATOM 0 H GLY A 57 1.188 0.015 -0.409 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.817 0.378 -2.423 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.079 1.462 -1.071 1.00 0.00 H new ATOM 779 N VAL A 58 0.489 2.449 -3.215 1.00 0.00 N ATOM 780 CA VAL A 58 1.447 3.357 -3.824 1.00 0.00 C ATOM 781 C VAL A 58 1.845 4.428 -2.806 1.00 0.00 C ATOM 782 O VAL A 58 3.024 4.749 -2.668 1.00 0.00 O ATOM 783 CB VAL A 58 0.866 3.943 -5.112 1.00 0.00 C ATOM 784 CG1 VAL A 58 1.669 5.162 -5.571 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.798 2.885 -6.214 1.00 0.00 C ATOM 0 H VAL A 58 -0.401 2.375 -3.708 1.00 0.00 H new ATOM 0 HA VAL A 58 2.354 2.823 -4.106 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.151 4.272 -4.901 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.235 5.559 -6.489 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.643 5.928 -4.796 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.702 4.868 -5.756 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.381 3.328 -7.119 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.801 2.511 -6.422 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.164 2.061 -5.888 1.00 0.00 H new ATOM 795 N GLU A 59 0.839 4.951 -2.120 1.00 0.00 N ATOM 796 CA GLU A 59 1.070 5.978 -1.120 1.00 0.00 C ATOM 797 C GLU A 59 1.997 5.452 -0.022 1.00 0.00 C ATOM 798 O GLU A 59 2.906 6.154 0.418 1.00 0.00 O ATOM 799 CB GLU A 59 -0.251 6.476 -0.530 1.00 0.00 C ATOM 800 CG GLU A 59 -0.626 5.682 0.723 1.00 0.00 C ATOM 801 CD GLU A 59 -2.012 6.084 1.233 1.00 0.00 C ATOM 802 OE1 GLU A 59 -2.995 5.702 0.563 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.055 6.764 2.281 1.00 0.00 O ATOM 0 H GLU A 59 -0.138 4.682 -2.238 1.00 0.00 H new ATOM 0 HA GLU A 59 1.556 6.825 -1.604 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.167 7.534 -0.283 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.043 6.384 -1.273 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.612 4.615 0.500 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.116 5.854 1.503 1.00 0.00 H new ATOM 810 N GLU A 60 1.734 4.220 0.389 1.00 0.00 N ATOM 811 CA GLU A 60 2.533 3.591 1.427 1.00 0.00 C ATOM 812 C GLU A 60 3.991 3.472 0.976 1.00 0.00 C ATOM 813 O GLU A 60 4.904 3.834 1.716 1.00 0.00 O ATOM 814 CB GLU A 60 1.963 2.223 1.805 1.00 0.00 C ATOM 815 CG GLU A 60 1.104 2.316 3.068 1.00 0.00 C ATOM 816 CD GLU A 60 1.204 1.033 3.895 1.00 0.00 C ATOM 817 OE1 GLU A 60 2.346 0.550 4.057 1.00 0.00 O ATOM 818 OE2 GLU A 60 0.137 0.565 4.348 1.00 0.00 O ATOM 0 H GLU A 60 0.979 3.641 0.022 1.00 0.00 H new ATOM 0 HA GLU A 60 2.498 4.220 2.316 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.364 1.835 0.981 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.778 1.518 1.967 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.426 3.166 3.669 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.065 2.495 2.793 1.00 0.00 H new ATOM 825 N ALA A 61 4.162 2.965 -0.235 1.00 0.00 N ATOM 826 CA ALA A 61 5.493 2.794 -0.793 1.00 0.00 C ATOM 827 C ALA A 61 6.249 4.121 -0.713 1.00 0.00 C ATOM 828 O ALA A 61 7.339 4.186 -0.146 1.00 0.00 O ATOM 829 CB ALA A 61 5.382 2.271 -2.227 1.00 0.00 C ATOM 0 H ALA A 61 3.402 2.667 -0.846 1.00 0.00 H new ATOM 0 HA ALA A 61 6.058 2.058 -0.221 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.380 2.143 -2.646 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.863 1.312 -2.226 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.824 2.985 -2.832 1.00 0.00 H new ATOM 835 N MET A 62 5.642 5.148 -1.290 1.00 0.00 N ATOM 836 CA MET A 62 6.244 6.470 -1.291 1.00 0.00 C ATOM 837 C MET A 62 6.506 6.954 0.137 1.00 0.00 C ATOM 838 O MET A 62 7.617 7.369 0.461 1.00 0.00 O ATOM 839 CB MET A 62 5.313 7.455 -2.002 1.00 0.00 C ATOM 840 CG MET A 62 6.113 8.486 -2.800 1.00 0.00 C ATOM 841 SD MET A 62 5.188 10.006 -2.933 1.00 0.00 S ATOM 842 CE MET A 62 3.585 9.356 -3.374 1.00 0.00 C ATOM 0 H MET A 62 4.739 5.091 -1.760 1.00 0.00 H new ATOM 0 HA MET A 62 7.197 6.414 -1.816 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.645 6.912 -2.670 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.687 7.963 -1.269 1.00 0.00 H new ATOM 0 HG2 MET A 62 7.069 8.674 -2.311 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.334 8.097 -3.794 1.00 0.00 H new ATOM 0 HE1 MET A 62 3.041 10.096 -3.960 1.00 0.00 H new ATOM 0 HE2 MET A 62 3.710 8.447 -3.963 1.00 0.00 H new ATOM 0 HE3 MET A 62 3.024 9.127 -2.468 1.00 0.00 H new ATOM 852 N ASN A 63 5.463 6.886 0.951 1.00 0.00 N ATOM 853 CA ASN A 63 5.566 7.312 2.336 1.00 0.00 C ATOM 854 C ASN A 63 6.857 6.757 2.942 1.00 0.00 C ATOM 855 O ASN A 63 7.540 7.448 3.697 1.00 0.00 O ATOM 856 CB ASN A 63 4.392 6.785 3.164 1.00 0.00 C ATOM 857 CG ASN A 63 3.681 7.926 3.895 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.279 8.914 4.288 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.374 7.735 4.054 1.00 0.00 N ATOM 0 H ASN A 63 4.542 6.542 0.678 1.00 0.00 H new ATOM 0 HA ASN A 63 5.560 8.402 2.354 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.686 6.269 2.513 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.752 6.053 3.887 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.810 8.439 4.529 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.936 6.884 3.700 1.00 0.00 H new ATOM 866 N TRP A 64 7.153 5.515 2.587 1.00 0.00 N ATOM 867 CA TRP A 64 8.350 4.860 3.086 1.00 0.00 C ATOM 868 C TRP A 64 9.564 5.567 2.479 1.00 0.00 C ATOM 869 O TRP A 64 10.553 5.810 3.168 1.00 0.00 O ATOM 870 CB TRP A 64 8.320 3.360 2.785 1.00 0.00 C ATOM 871 CG TRP A 64 9.514 2.588 3.350 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.574 1.874 4.482 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.826 2.481 2.759 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.823 1.316 4.663 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.609 1.697 3.582 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.335 3.028 1.568 1.00 0.00 C ATOM 877 CZ2 TRP A 64 12.946 1.390 3.303 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.673 2.712 1.303 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.474 1.924 2.122 1.00 0.00 C ATOM 0 H TRP A 64 6.585 4.945 1.960 1.00 0.00 H new ATOM 0 HA TRP A 64 8.408 4.938 4.172 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.401 2.937 3.191 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.286 3.217 1.705 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.748 1.751 5.167 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.116 0.731 5.446 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.741 3.644 0.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.538 0.774 3.964 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.113 3.108 0.400 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.499 1.725 1.848 1.00 0.00 H new ATOM 890 N LEU A 65 9.448 5.877 1.196 1.00 0.00 N ATOM 891 CA LEU A 65 10.523 6.551 0.489 1.00 0.00 C ATOM 892 C LEU A 65 10.777 7.914 1.136 1.00 0.00 C ATOM 893 O LEU A 65 11.926 8.302 1.344 1.00 0.00 O ATOM 894 CB LEU A 65 10.215 6.628 -1.007 1.00 0.00 C ATOM 895 CG LEU A 65 10.500 5.362 -1.817 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.343 5.046 -2.767 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.835 5.473 -2.557 1.00 0.00 C ATOM 0 H LEU A 65 8.626 5.674 0.628 1.00 0.00 H new ATOM 0 HA LEU A 65 11.449 5.981 0.571 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.162 6.884 -1.128 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.793 7.447 -1.435 1.00 0.00 H new ATOM 0 HG LEU A 65 10.585 4.525 -1.123 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.572 4.141 -3.331 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.430 4.894 -2.191 1.00 0.00 H new ATOM 0 HD13 LEU A 65 9.202 5.878 -3.457 1.00 0.00 H new ATOM 0 HD21 LEU A 65 12.013 4.560 -3.125 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.804 6.324 -3.238 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.640 5.615 -1.836 1.00 0.00 H new ATOM 909 N LEU A 66 9.686 8.604 1.436 1.00 0.00 N ATOM 910 CA LEU A 66 9.776 9.915 2.055 1.00 0.00 C ATOM 911 C LEU A 66 10.381 9.774 3.453 1.00 0.00 C ATOM 912 O LEU A 66 10.743 10.769 4.079 1.00 0.00 O ATOM 913 CB LEU A 66 8.412 10.608 2.042 1.00 0.00 C ATOM 914 CG LEU A 66 7.662 10.588 0.709 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.267 11.198 0.855 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.476 11.276 -0.389 1.00 0.00 C ATOM 0 H LEU A 66 8.735 8.279 1.262 1.00 0.00 H new ATOM 0 HA LEU A 66 10.442 10.561 1.483 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.782 10.140 2.798 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.551 11.647 2.342 1.00 0.00 H new ATOM 0 HG LEU A 66 7.529 9.549 0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.756 11.171 -0.107 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.695 10.627 1.586 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.355 12.231 1.190 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.920 11.248 -1.326 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.662 12.313 -0.109 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.427 10.758 -0.516 1.00 0.00 H new ATOM 928 N SER A 67 10.473 8.531 3.901 1.00 0.00 N ATOM 929 CA SER A 67 11.028 8.247 5.213 1.00 0.00 C ATOM 930 C SER A 67 12.352 7.493 5.070 1.00 0.00 C ATOM 931 O SER A 67 13.102 7.360 6.035 1.00 0.00 O ATOM 932 CB SER A 67 10.046 7.438 6.063 1.00 0.00 C ATOM 933 OG SER A 67 9.220 8.276 6.867 1.00 0.00 O ATOM 0 H SER A 67 10.172 7.708 3.378 1.00 0.00 H new ATOM 0 HA SER A 67 11.210 9.195 5.719 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.419 6.829 5.412 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.601 6.753 6.704 1.00 0.00 H new ATOM 0 HG SER A 67 8.606 7.722 7.393 1.00 0.00 H new ATOM 939 N HIS A 68 12.598 7.019 3.857 1.00 0.00 N ATOM 940 CA HIS A 68 13.818 6.282 3.575 1.00 0.00 C ATOM 941 C HIS A 68 14.490 6.861 2.328 1.00 0.00 C ATOM 942 O HIS A 68 15.158 6.141 1.588 1.00 0.00 O ATOM 943 CB HIS A 68 13.532 4.784 3.452 1.00 0.00 C ATOM 944 CG HIS A 68 13.292 4.095 4.774 1.00 0.00 C ATOM 945 ND1 HIS A 68 13.979 2.957 5.161 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.437 4.394 5.793 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.547 2.596 6.361 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.591 3.488 6.751 1.00 0.00 N ATOM 0 H HIS A 68 11.973 7.131 3.059 1.00 0.00 H new ATOM 0 HA HIS A 68 14.514 6.393 4.406 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.658 4.642 2.816 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.372 4.304 2.951 1.00 0.00 H new ATOM 0 HD1 HIS A 68 14.696 2.478 4.616 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.750 5.227 5.817 1.00 0.00 H new ATOM 0 HE1 HIS A 68 13.891 1.745 6.930 1.00 0.00 H new ATOM 956 N MET A 69 14.291 8.157 2.135 1.00 0.00 N ATOM 957 CA MET A 69 14.869 8.841 0.991 1.00 0.00 C ATOM 958 C MET A 69 16.326 9.224 1.261 1.00 0.00 C ATOM 959 O MET A 69 17.183 9.072 0.391 1.00 0.00 O ATOM 960 CB MET A 69 14.058 10.102 0.686 1.00 0.00 C ATOM 961 CG MET A 69 13.274 9.947 -0.618 1.00 0.00 C ATOM 962 SD MET A 69 14.305 10.392 -2.006 1.00 0.00 S ATOM 963 CE MET A 69 13.422 9.573 -3.323 1.00 0.00 C ATOM 0 H MET A 69 13.737 8.751 2.752 1.00 0.00 H new ATOM 0 HA MET A 69 14.842 8.166 0.136 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.370 10.303 1.507 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.726 10.960 0.613 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.930 8.918 -0.725 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.387 10.579 -0.596 1.00 0.00 H new ATOM 0 HE1 MET A 69 14.100 9.391 -4.157 1.00 0.00 H new ATOM 0 HE2 MET A 69 13.029 8.623 -2.961 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.598 10.204 -3.656 1.00 0.00 H new ATOM 973 N ASP A 70 16.562 9.712 2.470 1.00 0.00 N ATOM 974 CA ASP A 70 17.901 10.118 2.864 1.00 0.00 C ATOM 975 C ASP A 70 18.491 9.066 3.806 1.00 0.00 C ATOM 976 O ASP A 70 18.844 9.374 4.943 1.00 0.00 O ATOM 977 CB ASP A 70 17.874 11.455 3.607 1.00 0.00 C ATOM 978 CG ASP A 70 17.049 12.553 2.933 1.00 0.00 C ATOM 979 OD1 ASP A 70 16.968 12.517 1.686 1.00 0.00 O ATOM 980 OD2 ASP A 70 16.518 13.403 3.680 1.00 0.00 O ATOM 0 H ASP A 70 15.849 9.835 3.189 1.00 0.00 H new ATOM 0 HA ASP A 70 18.503 10.219 1.961 1.00 0.00 H new ATOM 0 HB2 ASP A 70 17.479 11.289 4.609 1.00 0.00 H new ATOM 0 HB3 ASP A 70 18.898 11.810 3.722 1.00 0.00 H new ATOM 985 N ASP A 71 18.578 7.846 3.297 1.00 0.00 N ATOM 986 CA ASP A 71 19.119 6.746 4.078 1.00 0.00 C ATOM 987 C ASP A 71 20.194 6.026 3.261 1.00 0.00 C ATOM 988 O ASP A 71 20.181 6.075 2.032 1.00 0.00 O ATOM 989 CB ASP A 71 18.030 5.730 4.427 1.00 0.00 C ATOM 990 CG ASP A 71 17.501 5.816 5.860 1.00 0.00 C ATOM 991 OD1 ASP A 71 17.843 6.813 6.533 1.00 0.00 O ATOM 992 OD2 ASP A 71 16.767 4.883 6.251 1.00 0.00 O ATOM 0 H ASP A 71 18.283 7.595 2.353 1.00 0.00 H new ATOM 0 HA ASP A 71 19.535 7.158 4.997 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.195 5.864 3.739 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.423 4.727 4.260 1.00 0.00 H new ATOM 997 N PRO A 72 21.122 5.356 3.995 1.00 0.00 N ATOM 998 CA PRO A 72 22.201 4.626 3.352 1.00 0.00 C ATOM 999 C PRO A 72 21.691 3.320 2.740 1.00 0.00 C ATOM 1000 O PRO A 72 22.214 2.859 1.727 1.00 0.00 O ATOM 1001 CB PRO A 72 23.234 4.407 4.444 1.00 0.00 C ATOM 1002 CG PRO A 72 22.499 4.609 5.760 1.00 0.00 C ATOM 1003 CD PRO A 72 21.168 5.276 5.452 1.00 0.00 C ATOM 0 HA PRO A 72 22.637 5.171 2.514 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.659 3.405 4.384 1.00 0.00 H new ATOM 0 HB3 PRO A 72 24.061 5.111 4.346 1.00 0.00 H new ATOM 0 HG2 PRO A 72 22.341 3.653 6.260 1.00 0.00 H new ATOM 0 HG3 PRO A 72 23.089 5.228 6.436 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.334 4.694 5.843 1.00 0.00 H new ATOM 0 HD3 PRO A 72 21.107 6.265 5.905 1.00 0.00 H new ATOM 1011 N ASP A 73 20.676 2.759 3.382 1.00 0.00 N ATOM 1012 CA ASP A 73 20.090 1.515 2.914 1.00 0.00 C ATOM 1013 C ASP A 73 19.458 1.739 1.539 1.00 0.00 C ATOM 1014 O ASP A 73 19.551 0.882 0.662 1.00 0.00 O ATOM 1015 CB ASP A 73 18.994 1.031 3.865 1.00 0.00 C ATOM 1016 CG ASP A 73 19.306 1.204 5.353 1.00 0.00 C ATOM 1017 OD1 ASP A 73 19.256 2.365 5.812 1.00 0.00 O ATOM 1018 OD2 ASP A 73 19.587 0.171 5.998 1.00 0.00 O ATOM 0 H ASP A 73 20.245 3.144 4.223 1.00 0.00 H new ATOM 0 HA ASP A 73 20.881 0.767 2.865 1.00 0.00 H new ATOM 0 HB2 ASP A 73 18.073 1.568 3.637 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.804 -0.024 3.669 1.00 0.00 H new ATOM 1023 N ILE A 74 18.829 2.896 1.394 1.00 0.00 N ATOM 1024 CA ILE A 74 18.181 3.244 0.141 1.00 0.00 C ATOM 1025 C ILE A 74 19.123 2.923 -1.021 1.00 0.00 C ATOM 1026 O ILE A 74 18.673 2.653 -2.134 1.00 0.00 O ATOM 1027 CB ILE A 74 17.711 4.700 0.167 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.415 4.872 -0.628 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.813 5.641 -0.324 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.270 4.086 0.014 1.00 0.00 C ATOM 0 H ILE A 74 18.754 3.605 2.124 1.00 0.00 H new ATOM 0 HA ILE A 74 17.281 2.645 -0.002 1.00 0.00 H new ATOM 0 HB ILE A 74 17.494 4.970 1.200 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.152 5.929 -0.678 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.565 4.532 -1.653 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.453 6.669 -0.295 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.687 5.545 0.320 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.085 5.380 -1.347 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.361 4.225 -0.570 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.526 3.027 0.040 1.00 0.00 H new ATOM 0 HD13 ILE A 74 15.107 4.445 1.030 1.00 0.00 H new ATOM 1042 N ASP A 75 20.414 2.961 -0.723 1.00 0.00 N ATOM 1043 CA ASP A 75 21.423 2.677 -1.729 1.00 0.00 C ATOM 1044 C ASP A 75 21.737 1.180 -1.722 1.00 0.00 C ATOM 1045 O ASP A 75 21.967 0.585 -2.774 1.00 0.00 O ATOM 1046 CB ASP A 75 22.720 3.434 -1.437 1.00 0.00 C ATOM 1047 CG ASP A 75 22.576 4.955 -1.349 1.00 0.00 C ATOM 1048 OD1 ASP A 75 21.455 5.435 -1.621 1.00 0.00 O ATOM 1049 OD2 ASP A 75 23.591 5.602 -1.011 1.00 0.00 O ATOM 0 H ASP A 75 20.784 3.184 0.201 1.00 0.00 H new ATOM 0 HA ASP A 75 21.032 2.991 -2.697 1.00 0.00 H new ATOM 0 HB2 ASP A 75 23.132 3.068 -0.497 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.444 3.197 -2.216 1.00 0.00 H new ATOM 1054 N ALA A 76 21.737 0.614 -0.524 1.00 0.00 N ATOM 1055 CA ALA A 76 22.019 -0.803 -0.366 1.00 0.00 C ATOM 1056 C ALA A 76 21.142 -1.604 -1.331 1.00 0.00 C ATOM 1057 O ALA A 76 20.012 -1.213 -1.619 1.00 0.00 O ATOM 1058 CB ALA A 76 21.800 -1.208 1.093 1.00 0.00 C ATOM 0 H ALA A 76 21.546 1.111 0.346 1.00 0.00 H new ATOM 0 HA ALA A 76 23.059 -1.017 -0.611 1.00 0.00 H new ATOM 0 HB1 ALA A 76 22.012 -2.271 1.211 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.467 -0.632 1.735 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.766 -1.010 1.374 1.00 0.00 H new ATOM 1064 N PRO A 77 21.711 -2.740 -1.816 1.00 0.00 N ATOM 1065 CA PRO A 77 20.994 -3.599 -2.743 1.00 0.00 C ATOM 1066 C PRO A 77 19.916 -4.407 -2.018 1.00 0.00 C ATOM 1067 O PRO A 77 20.060 -4.724 -0.838 1.00 0.00 O ATOM 1068 CB PRO A 77 22.064 -4.472 -3.379 1.00 0.00 C ATOM 1069 CG PRO A 77 23.269 -4.394 -2.455 1.00 0.00 C ATOM 1070 CD PRO A 77 23.047 -3.234 -1.497 1.00 0.00 C ATOM 0 HA PRO A 77 20.453 -3.038 -3.505 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.718 -5.500 -3.484 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.315 -4.117 -4.379 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.389 -5.327 -1.904 1.00 0.00 H new ATOM 0 HG3 PRO A 77 24.182 -4.244 -3.031 1.00 0.00 H new ATOM 0 HD2 PRO A 77 23.111 -3.560 -0.459 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.800 -2.457 -1.634 1.00 0.00 H new ATOM 1078 N ILE A 78 18.859 -4.718 -2.755 1.00 0.00 N ATOM 1079 CA ILE A 78 17.757 -5.484 -2.197 1.00 0.00 C ATOM 1080 C ILE A 78 18.228 -6.911 -1.908 1.00 0.00 C ATOM 1081 O ILE A 78 18.058 -7.411 -0.798 1.00 0.00 O ATOM 1082 CB ILE A 78 16.536 -5.413 -3.117 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.779 -4.098 -2.922 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.631 -6.631 -2.921 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.749 -3.889 -4.034 1.00 0.00 C ATOM 0 H ILE A 78 18.743 -4.454 -3.733 1.00 0.00 H new ATOM 0 HA ILE A 78 17.437 -5.056 -1.247 1.00 0.00 H new ATOM 0 HB ILE A 78 16.884 -5.434 -4.150 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.278 -4.102 -1.954 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.484 -3.266 -2.913 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.771 -6.556 -3.586 1.00 0.00 H new ATOM 0 HG22 ILE A 78 16.189 -7.539 -3.150 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.288 -6.667 -1.887 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.225 -2.947 -3.872 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.256 -3.861 -4.999 1.00 0.00 H new ATOM 0 HD13 ILE A 78 14.032 -4.710 -4.025 1.00 0.00 H new