USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 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 106:sc= 1.21 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -9.01! C(o=-7.8!,f=-14!) USER MOD Single : A 29 ASN : amide:sc= -0.298 K(o=-0.3,f=-12!) USER MOD Single : A 35 GLN : amide:sc= 0.2 K(o=0.2,f=-0.89) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl 160:sc= -4.57! (180deg=-5.71!) USER MOD Single : A 43 GLN : amide:sc=-0.00333 K(o=-0.0033,f=-0.65) USER MOD Single : A 46 CYS SG : rot 150:sc= -7! USER MOD Single : A 47 GLN : amide:sc= -0.311 X(o=-0.31,f=-0.48) USER MOD Single : A 48 LYS NZ :NH3+ 172:sc= 0.155 (180deg=0.135) USER MOD Single : A 52 ASN : amide:sc= -6.63! C(o=-6.6!,f=-6.9!) USER MOD Single : A 53 THR OG1 : rot -15:sc= 0.575 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -2.68! C(o=-2.7!,f=-2.7!) USER MOD Single : A 62 MET CE :methyl -140:sc= -6.36! (180deg=-8.93!) USER MOD Single : A 63 ASN : amide:sc= -0.223 K(o=-0.22,f=-1.1!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -7.79! C(o=-7.8!,f=-9.3!) USER MOD Single : A 69 MET CE :methyl -121:sc= -0.111 (180deg=-2.07) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.425 -6.160 -4.299 1.00 0.00 N ATOM 351 CA ALA A 28 8.247 -4.814 -4.815 1.00 0.00 C ATOM 352 C ALA A 28 7.242 -4.843 -5.968 1.00 0.00 C ATOM 353 O ALA A 28 7.623 -5.016 -7.125 1.00 0.00 O ATOM 354 CB ALA A 28 9.603 -4.246 -5.238 1.00 0.00 C ATOM 0 HA ALA A 28 7.845 -4.157 -4.044 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.470 -3.236 -5.625 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.271 -4.219 -4.377 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.036 -4.878 -6.014 1.00 0.00 H new ATOM 360 N ASN A 29 5.977 -4.670 -5.613 1.00 0.00 N ATOM 361 CA ASN A 29 4.914 -4.674 -6.603 1.00 0.00 C ATOM 362 C ASN A 29 5.375 -3.906 -7.843 1.00 0.00 C ATOM 363 O ASN A 29 5.905 -2.801 -7.732 1.00 0.00 O ATOM 364 CB ASN A 29 3.656 -3.990 -6.064 1.00 0.00 C ATOM 365 CG ASN A 29 2.434 -4.339 -6.916 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.391 -4.100 -8.112 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.447 -4.916 -6.237 1.00 0.00 N ATOM 0 H ASN A 29 5.665 -4.526 -4.653 1.00 0.00 H new ATOM 0 HA ASN A 29 4.684 -5.711 -6.846 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.484 -4.297 -5.032 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.801 -2.910 -6.055 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.589 -5.187 -6.717 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.548 -5.087 -5.237 1.00 0.00 H new ATOM 374 N GLU A 30 5.157 -4.521 -8.996 1.00 0.00 N ATOM 375 CA GLU A 30 5.544 -3.908 -10.256 1.00 0.00 C ATOM 376 C GLU A 30 4.669 -2.687 -10.543 1.00 0.00 C ATOM 377 O GLU A 30 5.090 -1.769 -11.245 1.00 0.00 O ATOM 378 CB GLU A 30 5.469 -4.919 -11.403 1.00 0.00 C ATOM 379 CG GLU A 30 6.782 -5.691 -11.540 1.00 0.00 C ATOM 380 CD GLU A 30 7.343 -5.573 -12.958 1.00 0.00 C ATOM 381 OE1 GLU A 30 6.807 -6.278 -13.841 1.00 0.00 O ATOM 382 OE2 GLU A 30 8.294 -4.780 -13.128 1.00 0.00 O ATOM 0 H GLU A 30 4.717 -5.437 -9.085 1.00 0.00 H new ATOM 0 HA GLU A 30 6.579 -3.577 -10.174 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.650 -5.616 -11.225 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.249 -4.400 -12.336 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.509 -5.308 -10.824 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.618 -6.741 -11.296 1.00 0.00 H new ATOM 389 N GLU A 31 3.468 -2.715 -9.985 1.00 0.00 N ATOM 390 CA GLU A 31 2.530 -1.621 -10.172 1.00 0.00 C ATOM 391 C GLU A 31 2.911 -0.437 -9.282 1.00 0.00 C ATOM 392 O GLU A 31 3.067 0.683 -9.766 1.00 0.00 O ATOM 393 CB GLU A 31 1.095 -2.076 -9.896 1.00 0.00 C ATOM 394 CG GLU A 31 0.177 -1.738 -11.072 1.00 0.00 C ATOM 395 CD GLU A 31 -1.011 -0.889 -10.614 1.00 0.00 C ATOM 396 OE1 GLU A 31 -0.759 0.092 -9.882 1.00 0.00 O ATOM 397 OE2 GLU A 31 -2.145 -1.241 -11.005 1.00 0.00 O ATOM 0 H GLU A 31 3.123 -3.478 -9.403 1.00 0.00 H new ATOM 0 HA GLU A 31 2.580 -1.299 -11.212 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.079 -3.151 -9.715 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.725 -1.595 -8.991 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.740 -1.200 -11.835 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.185 -2.658 -11.532 1.00 0.00 H new ATOM 404 N ILE A 32 3.050 -0.725 -7.996 1.00 0.00 N ATOM 405 CA ILE A 32 3.410 0.303 -7.034 1.00 0.00 C ATOM 406 C ILE A 32 4.760 0.910 -7.423 1.00 0.00 C ATOM 407 O ILE A 32 4.969 2.113 -7.276 1.00 0.00 O ATOM 408 CB ILE A 32 3.376 -0.259 -5.612 1.00 0.00 C ATOM 409 CG1 ILE A 32 2.039 -0.946 -5.326 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.693 0.829 -4.584 1.00 0.00 C ATOM 411 CD1 ILE A 32 1.931 -1.344 -3.852 1.00 0.00 C ATOM 0 H ILE A 32 2.920 -1.655 -7.598 1.00 0.00 H new ATOM 0 HA ILE A 32 2.680 1.112 -7.050 1.00 0.00 H new ATOM 0 HB ILE A 32 4.153 -1.018 -5.526 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.219 -0.277 -5.587 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.939 -1.832 -5.954 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.662 0.402 -3.581 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.687 1.233 -4.776 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.956 1.628 -4.661 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.971 -1.830 -3.676 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.738 -2.032 -3.601 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.006 -0.453 -3.228 1.00 0.00 H new ATOM 423 N VAL A 33 5.640 0.049 -7.913 1.00 0.00 N ATOM 424 CA VAL A 33 6.964 0.485 -8.324 1.00 0.00 C ATOM 425 C VAL A 33 6.856 1.254 -9.643 1.00 0.00 C ATOM 426 O VAL A 33 7.412 2.343 -9.777 1.00 0.00 O ATOM 427 CB VAL A 33 7.908 -0.716 -8.409 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.208 -0.342 -9.123 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.191 -1.290 -7.019 1.00 0.00 C ATOM 0 H VAL A 33 5.462 -0.948 -8.035 1.00 0.00 H new ATOM 0 HA VAL A 33 7.389 1.164 -7.585 1.00 0.00 H new ATOM 0 HB VAL A 33 7.414 -1.490 -8.997 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.861 -1.213 -9.170 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.983 -0.002 -10.134 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.708 0.457 -8.575 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.864 -2.143 -7.108 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.655 -0.525 -6.397 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.256 -1.612 -6.561 1.00 0.00 H new ATOM 439 N ALA A 34 6.137 0.657 -10.582 1.00 0.00 N ATOM 440 CA ALA A 34 5.949 1.273 -11.885 1.00 0.00 C ATOM 441 C ALA A 34 5.336 2.663 -11.704 1.00 0.00 C ATOM 442 O ALA A 34 5.637 3.582 -12.464 1.00 0.00 O ATOM 443 CB ALA A 34 5.083 0.363 -12.759 1.00 0.00 C ATOM 0 H ALA A 34 5.678 -0.246 -10.467 1.00 0.00 H new ATOM 0 HA ALA A 34 6.906 1.399 -12.392 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.942 0.824 -13.736 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.576 -0.601 -12.881 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.113 0.217 -12.283 1.00 0.00 H new ATOM 449 N GLN A 35 4.488 2.774 -10.691 1.00 0.00 N ATOM 450 CA GLN A 35 3.831 4.037 -10.401 1.00 0.00 C ATOM 451 C GLN A 35 4.834 5.035 -9.819 1.00 0.00 C ATOM 452 O GLN A 35 4.858 6.199 -10.216 1.00 0.00 O ATOM 453 CB GLN A 35 2.647 3.833 -9.453 1.00 0.00 C ATOM 454 CG GLN A 35 1.477 3.162 -10.175 1.00 0.00 C ATOM 455 CD GLN A 35 0.157 3.868 -9.853 1.00 0.00 C ATOM 456 OE1 GLN A 35 0.068 5.084 -9.811 1.00 0.00 O ATOM 457 NE2 GLN A 35 -0.858 3.039 -9.629 1.00 0.00 N ATOM 0 H GLN A 35 4.241 2.010 -10.062 1.00 0.00 H new ATOM 0 HA GLN A 35 3.442 4.445 -11.334 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.956 3.220 -8.606 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.328 4.795 -9.051 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.650 3.180 -11.251 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.415 2.115 -9.880 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.714 2.031 -9.680 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.781 3.411 -9.406 1.00 0.00 H new ATOM 466 N LEU A 36 5.637 4.544 -8.887 1.00 0.00 N ATOM 467 CA LEU A 36 6.639 5.378 -8.246 1.00 0.00 C ATOM 468 C LEU A 36 7.732 5.724 -9.260 1.00 0.00 C ATOM 469 O LEU A 36 8.037 6.897 -9.474 1.00 0.00 O ATOM 470 CB LEU A 36 7.167 4.704 -6.978 1.00 0.00 C ATOM 471 CG LEU A 36 6.151 4.504 -5.852 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.475 3.251 -5.038 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.055 5.752 -4.972 1.00 0.00 C ATOM 0 H LEU A 36 5.614 3.578 -8.560 1.00 0.00 H new ATOM 0 HA LEU A 36 6.198 6.319 -7.918 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.574 3.730 -7.251 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.995 5.299 -6.592 1.00 0.00 H new ATOM 0 HG LEU A 36 5.169 4.351 -6.300 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.738 3.132 -4.244 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.451 2.378 -5.690 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.468 3.349 -4.599 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.326 5.583 -4.179 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.029 5.962 -4.530 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.741 6.602 -5.579 1.00 0.00 H new ATOM 485 N VAL A 37 8.292 4.682 -9.857 1.00 0.00 N ATOM 486 CA VAL A 37 9.345 4.861 -10.842 1.00 0.00 C ATOM 487 C VAL A 37 8.911 5.920 -11.858 1.00 0.00 C ATOM 488 O VAL A 37 9.751 6.550 -12.499 1.00 0.00 O ATOM 489 CB VAL A 37 9.690 3.518 -11.488 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.697 3.700 -12.626 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.213 2.527 -10.447 1.00 0.00 C ATOM 0 H VAL A 37 8.036 3.711 -9.677 1.00 0.00 H new ATOM 0 HA VAL A 37 10.257 5.221 -10.366 1.00 0.00 H new ATOM 0 HB VAL A 37 8.775 3.106 -11.913 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.925 2.730 -13.068 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.272 4.355 -13.387 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.612 4.145 -12.235 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.451 1.581 -10.933 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.111 2.931 -9.979 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.450 2.363 -9.686 1.00 0.00 H new ATOM 501 N SER A 38 7.602 6.082 -11.974 1.00 0.00 N ATOM 502 CA SER A 38 7.047 7.053 -12.902 1.00 0.00 C ATOM 503 C SER A 38 6.998 8.434 -12.246 1.00 0.00 C ATOM 504 O SER A 38 7.309 9.439 -12.884 1.00 0.00 O ATOM 505 CB SER A 38 5.649 6.636 -13.365 1.00 0.00 C ATOM 506 OG SER A 38 5.597 6.417 -14.772 1.00 0.00 O ATOM 0 H SER A 38 6.909 5.557 -11.441 1.00 0.00 H new ATOM 0 HA SER A 38 7.693 7.096 -13.779 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.351 5.726 -12.845 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.931 7.409 -13.091 1.00 0.00 H new ATOM 0 HG SER A 38 4.689 6.151 -15.028 1.00 0.00 H new ATOM 512 N MET A 39 6.607 8.440 -10.980 1.00 0.00 N ATOM 513 CA MET A 39 6.514 9.682 -10.231 1.00 0.00 C ATOM 514 C MET A 39 7.833 10.456 -10.287 1.00 0.00 C ATOM 515 O MET A 39 7.839 11.684 -10.217 1.00 0.00 O ATOM 516 CB MET A 39 6.164 9.374 -8.774 1.00 0.00 C ATOM 517 CG MET A 39 4.685 9.009 -8.631 1.00 0.00 C ATOM 518 SD MET A 39 4.193 9.115 -6.918 1.00 0.00 S ATOM 519 CE MET A 39 3.719 7.419 -6.627 1.00 0.00 C ATOM 0 H MET A 39 6.351 7.605 -10.454 1.00 0.00 H new ATOM 0 HA MET A 39 5.734 10.298 -10.679 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.782 8.551 -8.414 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.391 10.239 -8.151 1.00 0.00 H new ATOM 0 HG2 MET A 39 4.076 9.681 -9.235 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.513 8.000 -9.006 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.726 7.218 -5.556 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.717 7.248 -7.022 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.424 6.754 -7.126 1.00 0.00 H new ATOM 529 N GLY A 40 8.918 9.705 -10.414 1.00 0.00 N ATOM 530 CA GLY A 40 10.239 10.306 -10.480 1.00 0.00 C ATOM 531 C GLY A 40 11.120 9.820 -9.327 1.00 0.00 C ATOM 532 O GLY A 40 11.865 10.603 -8.738 1.00 0.00 O ATOM 0 H GLY A 40 8.909 8.687 -10.473 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.709 10.057 -11.432 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.151 11.392 -10.443 1.00 0.00 H new ATOM 536 N PHE A 41 11.007 8.532 -9.039 1.00 0.00 N ATOM 537 CA PHE A 41 11.783 7.933 -7.967 1.00 0.00 C ATOM 538 C PHE A 41 12.785 6.916 -8.518 1.00 0.00 C ATOM 539 O PHE A 41 12.960 6.806 -9.731 1.00 0.00 O ATOM 540 CB PHE A 41 10.796 7.212 -7.048 1.00 0.00 C ATOM 541 CG PHE A 41 10.089 8.132 -6.051 1.00 0.00 C ATOM 542 CD1 PHE A 41 8.924 8.743 -6.397 1.00 0.00 C ATOM 543 CD2 PHE A 41 10.625 8.339 -4.818 1.00 0.00 C ATOM 544 CE1 PHE A 41 8.268 9.597 -5.471 1.00 0.00 C ATOM 545 CE2 PHE A 41 9.968 9.192 -3.892 1.00 0.00 C ATOM 546 CZ PHE A 41 8.804 9.803 -4.238 1.00 0.00 C ATOM 0 H PHE A 41 10.389 7.886 -9.530 1.00 0.00 H new ATOM 0 HA PHE A 41 12.342 8.704 -7.437 1.00 0.00 H new ATOM 0 HB2 PHE A 41 10.046 6.711 -7.659 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.328 6.437 -6.497 1.00 0.00 H new ATOM 0 HD1 PHE A 41 8.498 8.579 -7.376 1.00 0.00 H new ATOM 0 HD2 PHE A 41 11.550 7.855 -4.543 1.00 0.00 H new ATOM 0 HE1 PHE A 41 7.343 10.083 -5.746 1.00 0.00 H new ATOM 0 HE2 PHE A 41 10.393 9.355 -2.913 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.305 10.452 -3.534 1.00 0.00 H new ATOM 556 N SER A 42 13.416 6.199 -7.601 1.00 0.00 N ATOM 557 CA SER A 42 14.396 5.194 -7.979 1.00 0.00 C ATOM 558 C SER A 42 13.803 3.794 -7.808 1.00 0.00 C ATOM 559 O SER A 42 13.529 3.365 -6.688 1.00 0.00 O ATOM 560 CB SER A 42 15.676 5.334 -7.152 1.00 0.00 C ATOM 561 OG SER A 42 15.847 6.657 -6.652 1.00 0.00 O ATOM 0 H SER A 42 13.268 6.293 -6.596 1.00 0.00 H new ATOM 0 HA SER A 42 14.655 5.346 -9.027 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.647 4.632 -6.318 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.535 5.065 -7.766 1.00 0.00 H new ATOM 0 HG SER A 42 15.658 6.670 -5.691 1.00 0.00 H new ATOM 567 N GLN A 43 13.622 3.121 -8.934 1.00 0.00 N ATOM 568 CA GLN A 43 13.067 1.778 -8.922 1.00 0.00 C ATOM 569 C GLN A 43 13.551 1.014 -7.689 1.00 0.00 C ATOM 570 O GLN A 43 12.749 0.620 -6.844 1.00 0.00 O ATOM 571 CB GLN A 43 13.421 1.027 -10.207 1.00 0.00 C ATOM 572 CG GLN A 43 12.785 -0.364 -10.222 1.00 0.00 C ATOM 573 CD GLN A 43 13.360 -1.218 -11.354 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.543 -1.188 -11.650 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.459 -1.979 -11.969 1.00 0.00 N ATOM 0 H GLN A 43 13.850 3.480 -9.861 1.00 0.00 H new ATOM 0 HA GLN A 43 11.981 1.856 -8.873 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.079 1.596 -11.071 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.504 0.937 -10.293 1.00 0.00 H new ATOM 0 HG2 GLN A 43 12.958 -0.857 -9.266 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.706 -0.273 -10.343 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.484 -1.956 -11.671 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.743 -2.585 -12.738 1.00 0.00 H new ATOM 584 N LEU A 44 14.862 0.828 -7.624 1.00 0.00 N ATOM 585 CA LEU A 44 15.462 0.118 -6.508 1.00 0.00 C ATOM 586 C LEU A 44 14.749 0.514 -5.214 1.00 0.00 C ATOM 587 O LEU A 44 14.376 -0.346 -4.418 1.00 0.00 O ATOM 588 CB LEU A 44 16.974 0.355 -6.474 1.00 0.00 C ATOM 589 CG LEU A 44 17.657 0.135 -5.122 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.912 -1.352 -4.872 1.00 0.00 C ATOM 591 CD2 LEU A 44 18.939 0.963 -5.015 1.00 0.00 C ATOM 0 H LEU A 44 15.525 1.157 -8.326 1.00 0.00 H new ATOM 0 HA LEU A 44 15.333 -0.958 -6.627 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.442 -0.303 -7.206 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.169 1.378 -6.795 1.00 0.00 H new ATOM 0 HG LEU A 44 16.983 0.482 -4.338 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.398 -1.480 -3.905 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.964 -1.889 -4.876 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.556 -1.748 -5.657 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.405 0.789 -4.045 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.629 0.670 -5.807 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.698 2.021 -5.117 1.00 0.00 H new ATOM 603 N HIS A 45 14.580 1.817 -5.043 1.00 0.00 N ATOM 604 CA HIS A 45 13.918 2.338 -3.859 1.00 0.00 C ATOM 605 C HIS A 45 12.420 2.037 -3.935 1.00 0.00 C ATOM 606 O HIS A 45 11.836 1.530 -2.979 1.00 0.00 O ATOM 607 CB HIS A 45 14.215 3.828 -3.681 1.00 0.00 C ATOM 608 CG HIS A 45 15.669 4.191 -3.867 1.00 0.00 C ATOM 609 ND1 HIS A 45 16.086 5.463 -4.219 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.799 3.436 -3.744 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.408 5.462 -4.303 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.848 4.204 -4.009 1.00 0.00 N ATOM 0 H HIS A 45 14.890 2.528 -5.705 1.00 0.00 H new ATOM 0 HA HIS A 45 14.309 1.841 -2.971 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.616 4.395 -4.393 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.899 4.134 -2.684 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.834 2.390 -3.476 1.00 0.00 H new ATOM 0 HE1 HIS A 45 18.029 6.308 -4.559 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.823 3.904 -3.995 1.00 0.00 H new ATOM 620 N CYS A 46 11.841 2.362 -5.082 1.00 0.00 N ATOM 621 CA CYS A 46 10.422 2.134 -5.295 1.00 0.00 C ATOM 622 C CYS A 46 10.101 0.695 -4.886 1.00 0.00 C ATOM 623 O CYS A 46 8.982 0.400 -4.468 1.00 0.00 O ATOM 624 CB CYS A 46 10.014 2.420 -6.742 1.00 0.00 C ATOM 625 SG CYS A 46 10.241 4.197 -7.116 1.00 0.00 S ATOM 0 H CYS A 46 12.329 2.781 -5.873 1.00 0.00 H new ATOM 0 HA CYS A 46 9.844 2.824 -4.680 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.614 1.817 -7.424 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.973 2.137 -6.898 1.00 0.00 H new ATOM 0 HG CYS A 46 10.522 4.343 -8.377 1.00 0.00 H new ATOM 631 N GLN A 47 11.102 -0.163 -5.021 1.00 0.00 N ATOM 632 CA GLN A 47 10.940 -1.563 -4.670 1.00 0.00 C ATOM 633 C GLN A 47 10.966 -1.737 -3.150 1.00 0.00 C ATOM 634 O GLN A 47 10.008 -2.235 -2.562 1.00 0.00 O ATOM 635 CB GLN A 47 12.014 -2.424 -5.339 1.00 0.00 C ATOM 636 CG GLN A 47 11.849 -2.422 -6.860 1.00 0.00 C ATOM 637 CD GLN A 47 12.615 -3.585 -7.495 1.00 0.00 C ATOM 638 OE1 GLN A 47 12.068 -4.634 -7.792 1.00 0.00 O ATOM 639 NE2 GLN A 47 13.908 -3.340 -7.686 1.00 0.00 N ATOM 0 H GLN A 47 12.028 0.085 -5.369 1.00 0.00 H new ATOM 0 HA GLN A 47 9.970 -1.899 -5.037 1.00 0.00 H new ATOM 0 HB2 GLN A 47 13.003 -2.048 -5.076 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.952 -3.446 -4.964 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.792 -2.495 -7.115 1.00 0.00 H new ATOM 0 HG3 GLN A 47 12.210 -1.478 -7.268 1.00 0.00 H new ATOM 0 HE21 GLN A 47 14.302 -2.439 -7.414 1.00 0.00 H new ATOM 0 HE22 GLN A 47 14.506 -4.053 -8.104 1.00 0.00 H new ATOM 648 N LYS A 48 12.074 -1.316 -2.558 1.00 0.00 N ATOM 649 CA LYS A 48 12.238 -1.418 -1.118 1.00 0.00 C ATOM 650 C LYS A 48 11.012 -0.819 -0.425 1.00 0.00 C ATOM 651 O LYS A 48 10.377 -1.475 0.399 1.00 0.00 O ATOM 652 CB LYS A 48 13.561 -0.785 -0.682 1.00 0.00 C ATOM 653 CG LYS A 48 14.745 -1.678 -1.056 1.00 0.00 C ATOM 654 CD LYS A 48 16.073 -1.004 -0.703 1.00 0.00 C ATOM 655 CE LYS A 48 17.219 -2.017 -0.703 1.00 0.00 C ATOM 656 NZ LYS A 48 18.005 -1.910 0.547 1.00 0.00 N ATOM 0 H LYS A 48 12.867 -0.904 -3.049 1.00 0.00 H new ATOM 0 HA LYS A 48 12.297 -2.463 -0.815 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.674 0.191 -1.153 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.552 -0.620 0.395 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.666 -2.631 -0.532 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.717 -1.897 -2.123 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.284 -0.211 -1.420 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.997 -0.535 0.278 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.820 -3.026 -0.804 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.866 -1.843 -1.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.692 -2.690 0.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.511 -1.001 0.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.365 -1.964 1.365 1.00 0.00 H new ATOM 670 N ALA A 49 10.715 0.421 -0.786 1.00 0.00 N ATOM 671 CA ALA A 49 9.577 1.116 -0.210 1.00 0.00 C ATOM 672 C ALA A 49 8.383 0.162 -0.142 1.00 0.00 C ATOM 673 O ALA A 49 7.972 -0.247 0.943 1.00 0.00 O ATOM 674 CB ALA A 49 9.275 2.370 -1.033 1.00 0.00 C ATOM 0 H ALA A 49 11.243 0.962 -1.471 1.00 0.00 H new ATOM 0 HA ALA A 49 9.799 1.439 0.807 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.421 2.892 -0.601 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.144 3.028 -1.026 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.045 2.085 -2.059 1.00 0.00 H new ATOM 680 N ALA A 50 7.860 -0.165 -1.315 1.00 0.00 N ATOM 681 CA ALA A 50 6.722 -1.064 -1.402 1.00 0.00 C ATOM 682 C ALA A 50 6.965 -2.277 -0.500 1.00 0.00 C ATOM 683 O ALA A 50 6.223 -2.503 0.454 1.00 0.00 O ATOM 684 CB ALA A 50 6.494 -1.460 -2.862 1.00 0.00 C ATOM 0 H ALA A 50 8.203 0.177 -2.213 1.00 0.00 H new ATOM 0 HA ALA A 50 5.815 -0.570 -1.053 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.640 -2.134 -2.927 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.297 -0.567 -3.455 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.382 -1.961 -3.246 1.00 0.00 H new ATOM 690 N ILE A 51 8.006 -3.024 -0.836 1.00 0.00 N ATOM 691 CA ILE A 51 8.356 -4.207 -0.069 1.00 0.00 C ATOM 692 C ILE A 51 8.269 -3.886 1.425 1.00 0.00 C ATOM 693 O ILE A 51 7.634 -4.616 2.184 1.00 0.00 O ATOM 694 CB ILE A 51 9.721 -4.744 -0.504 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.681 -5.236 -1.952 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.216 -5.827 0.457 1.00 0.00 C ATOM 697 CD1 ILE A 51 11.028 -5.832 -2.366 1.00 0.00 C ATOM 0 H ILE A 51 8.618 -2.833 -1.629 1.00 0.00 H new ATOM 0 HA ILE A 51 7.646 -5.011 -0.265 1.00 0.00 H new ATOM 0 HB ILE A 51 10.439 -3.925 -0.463 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.898 -5.986 -2.064 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.427 -4.408 -2.614 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.188 -6.192 0.125 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.308 -5.409 1.460 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.505 -6.653 0.472 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.972 -6.174 -3.399 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.805 -5.073 -2.276 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.268 -6.675 -1.717 1.00 0.00 H new ATOM 709 N ASN A 52 8.917 -2.793 1.801 1.00 0.00 N ATOM 710 CA ASN A 52 8.921 -2.366 3.190 1.00 0.00 C ATOM 711 C ASN A 52 7.478 -2.217 3.677 1.00 0.00 C ATOM 712 O ASN A 52 7.170 -2.539 4.824 1.00 0.00 O ATOM 713 CB ASN A 52 9.615 -1.012 3.348 1.00 0.00 C ATOM 714 CG ASN A 52 11.058 -1.189 3.825 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.341 -1.289 5.007 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.953 -1.221 2.841 1.00 0.00 N ATOM 0 H ASN A 52 9.443 -2.190 1.168 1.00 0.00 H new ATOM 0 HA ASN A 52 9.457 -3.116 3.772 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.605 -0.481 2.396 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.065 -0.398 4.061 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.944 -1.335 3.056 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.649 -1.132 1.872 1.00 0.00 H new ATOM 723 N THR A 53 6.632 -1.729 2.782 1.00 0.00 N ATOM 724 CA THR A 53 5.229 -1.533 3.106 1.00 0.00 C ATOM 725 C THR A 53 4.374 -2.617 2.448 1.00 0.00 C ATOM 726 O THR A 53 3.204 -2.390 2.142 1.00 0.00 O ATOM 727 CB THR A 53 4.841 -0.114 2.687 1.00 0.00 C ATOM 728 OG1 THR A 53 4.897 -0.145 1.263 1.00 0.00 O ATOM 729 CG2 THR A 53 5.896 0.922 3.079 1.00 0.00 C ATOM 0 H THR A 53 6.891 -1.463 1.832 1.00 0.00 H new ATOM 0 HA THR A 53 5.053 -1.630 4.177 1.00 0.00 H new ATOM 0 HB THR A 53 3.887 0.150 3.142 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.385 -0.944 0.972 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.571 1.912 2.758 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.027 0.916 4.161 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.843 0.677 2.597 1.00 0.00 H new ATOM 737 N SER A 54 4.990 -3.773 2.249 1.00 0.00 N ATOM 738 CA SER A 54 4.299 -4.893 1.632 1.00 0.00 C ATOM 739 C SER A 54 3.415 -4.396 0.486 1.00 0.00 C ATOM 740 O SER A 54 2.331 -4.930 0.257 1.00 0.00 O ATOM 741 CB SER A 54 3.458 -5.655 2.659 1.00 0.00 C ATOM 742 OG SER A 54 3.877 -7.010 2.792 1.00 0.00 O ATOM 0 H SER A 54 5.960 -3.958 2.504 1.00 0.00 H new ATOM 0 HA SER A 54 5.047 -5.579 1.234 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.528 -5.157 3.626 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.410 -5.627 2.362 1.00 0.00 H new ATOM 0 HG SER A 54 3.317 -7.462 3.457 1.00 0.00 H new ATOM 748 N ASN A 55 3.912 -3.380 -0.203 1.00 0.00 N ATOM 749 CA ASN A 55 3.181 -2.805 -1.320 1.00 0.00 C ATOM 750 C ASN A 55 1.721 -2.593 -0.913 1.00 0.00 C ATOM 751 O ASN A 55 0.810 -2.866 -1.693 1.00 0.00 O ATOM 752 CB ASN A 55 3.203 -3.738 -2.532 1.00 0.00 C ATOM 753 CG ASN A 55 3.822 -5.090 -2.171 1.00 0.00 C ATOM 754 OD1 ASN A 55 3.142 -6.091 -2.014 1.00 0.00 O ATOM 755 ND2 ASN A 55 5.146 -5.064 -2.049 1.00 0.00 N ATOM 0 H ASN A 55 4.812 -2.940 -0.010 1.00 0.00 H new ATOM 0 HA ASN A 55 3.657 -1.860 -1.584 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.188 -3.885 -2.901 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.772 -3.278 -3.340 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.653 -5.916 -1.811 1.00 0.00 H new ATOM 0 HD22 ASN A 55 5.654 -4.192 -2.194 1.00 0.00 H new ATOM 762 N ALA A 56 1.544 -2.109 0.308 1.00 0.00 N ATOM 763 CA ALA A 56 0.210 -1.858 0.827 1.00 0.00 C ATOM 764 C ALA A 56 -0.511 -0.869 -0.090 1.00 0.00 C ATOM 765 O ALA A 56 -1.740 -0.823 -0.115 1.00 0.00 O ATOM 766 CB ALA A 56 0.311 -1.352 2.267 1.00 0.00 C ATOM 0 H ALA A 56 2.302 -1.884 0.953 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.375 -2.777 0.845 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.689 -1.163 2.657 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.805 -2.103 2.883 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.889 -0.428 2.288 1.00 0.00 H new ATOM 772 N GLY A 57 0.283 -0.101 -0.821 1.00 0.00 N ATOM 773 CA GLY A 57 -0.265 0.885 -1.737 1.00 0.00 C ATOM 774 C GLY A 57 0.820 1.854 -2.213 1.00 0.00 C ATOM 775 O GLY A 57 1.834 2.034 -1.542 1.00 0.00 O ATOM 0 H GLY A 57 1.302 -0.141 -0.798 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.710 0.382 -2.595 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.063 1.440 -1.244 1.00 0.00 H new ATOM 779 N VAL A 58 0.568 2.451 -3.369 1.00 0.00 N ATOM 780 CA VAL A 58 1.511 3.397 -3.943 1.00 0.00 C ATOM 781 C VAL A 58 1.902 4.428 -2.882 1.00 0.00 C ATOM 782 O VAL A 58 3.073 4.783 -2.759 1.00 0.00 O ATOM 783 CB VAL A 58 0.915 4.031 -5.201 1.00 0.00 C ATOM 784 CG1 VAL A 58 1.747 5.232 -5.656 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.779 3.000 -6.323 1.00 0.00 C ATOM 0 H VAL A 58 -0.275 2.298 -3.923 1.00 0.00 H new ATOM 0 HA VAL A 58 2.423 2.887 -4.253 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.084 4.390 -4.954 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.302 5.664 -6.552 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.769 5.981 -4.864 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.764 4.908 -5.876 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.353 3.477 -7.206 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.762 2.596 -6.567 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.125 2.191 -5.997 1.00 0.00 H new ATOM 795 N GLU A 59 0.900 4.878 -2.142 1.00 0.00 N ATOM 796 CA GLU A 59 1.125 5.861 -1.095 1.00 0.00 C ATOM 797 C GLU A 59 2.030 5.280 -0.007 1.00 0.00 C ATOM 798 O GLU A 59 2.925 5.962 0.490 1.00 0.00 O ATOM 799 CB GLU A 59 -0.200 6.346 -0.504 1.00 0.00 C ATOM 800 CG GLU A 59 -0.567 5.548 0.749 1.00 0.00 C ATOM 801 CD GLU A 59 -1.992 5.866 1.205 1.00 0.00 C ATOM 802 OE1 GLU A 59 -2.301 7.074 1.298 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.740 4.895 1.451 1.00 0.00 O ATOM 0 H GLU A 59 -0.070 4.580 -2.246 1.00 0.00 H new ATOM 0 HA GLU A 59 1.626 6.723 -1.535 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.126 7.405 -0.256 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -0.991 6.247 -1.247 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.477 4.481 0.544 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.135 5.779 1.550 1.00 0.00 H new ATOM 810 N GLU A 60 1.767 4.026 0.330 1.00 0.00 N ATOM 811 CA GLU A 60 2.547 3.346 1.350 1.00 0.00 C ATOM 812 C GLU A 60 4.018 3.277 0.935 1.00 0.00 C ATOM 813 O GLU A 60 4.899 3.691 1.687 1.00 0.00 O ATOM 814 CB GLU A 60 1.989 1.948 1.626 1.00 0.00 C ATOM 815 CG GLU A 60 1.065 1.957 2.845 1.00 0.00 C ATOM 816 CD GLU A 60 -0.340 1.480 2.472 1.00 0.00 C ATOM 817 OE1 GLU A 60 -0.689 1.619 1.280 1.00 0.00 O ATOM 818 OE2 GLU A 60 -1.034 0.987 3.387 1.00 0.00 O ATOM 0 H GLU A 60 1.025 3.463 -0.085 1.00 0.00 H new ATOM 0 HA GLU A 60 2.477 3.918 2.275 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.442 1.592 0.753 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.810 1.251 1.793 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.477 1.314 3.623 1.00 0.00 H new ATOM 0 HG3 GLU A 60 1.013 2.964 3.259 1.00 0.00 H new ATOM 825 N ALA A 61 4.238 2.751 -0.261 1.00 0.00 N ATOM 826 CA ALA A 61 5.587 2.622 -0.785 1.00 0.00 C ATOM 827 C ALA A 61 6.300 3.972 -0.682 1.00 0.00 C ATOM 828 O ALA A 61 7.342 4.080 -0.037 1.00 0.00 O ATOM 829 CB ALA A 61 5.530 2.101 -2.222 1.00 0.00 C ATOM 0 H ALA A 61 3.505 2.409 -0.882 1.00 0.00 H new ATOM 0 HA ALA A 61 6.158 1.901 -0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.542 2.005 -2.614 1.00 0.00 H new ATOM 0 HB2 ALA A 61 5.041 1.127 -2.237 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.966 2.800 -2.840 1.00 0.00 H new ATOM 835 N MET A 62 5.710 4.967 -1.327 1.00 0.00 N ATOM 836 CA MET A 62 6.276 6.306 -1.317 1.00 0.00 C ATOM 837 C MET A 62 6.511 6.790 0.115 1.00 0.00 C ATOM 838 O MET A 62 7.613 7.215 0.458 1.00 0.00 O ATOM 839 CB MET A 62 5.326 7.268 -2.032 1.00 0.00 C ATOM 840 CG MET A 62 6.103 8.277 -2.880 1.00 0.00 C ATOM 841 SD MET A 62 5.026 9.607 -3.385 1.00 0.00 S ATOM 842 CE MET A 62 5.403 10.809 -2.120 1.00 0.00 C ATOM 0 H MET A 62 4.846 4.873 -1.860 1.00 0.00 H new ATOM 0 HA MET A 62 7.235 6.279 -1.834 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.642 6.705 -2.667 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.718 7.797 -1.298 1.00 0.00 H new ATOM 0 HG2 MET A 62 6.942 8.674 -2.309 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.520 7.783 -3.757 1.00 0.00 H new ATOM 0 HE1 MET A 62 4.486 11.309 -1.809 1.00 0.00 H new ATOM 0 HE2 MET A 62 5.851 10.307 -1.263 1.00 0.00 H new ATOM 0 HE3 MET A 62 6.102 11.546 -2.515 1.00 0.00 H new ATOM 852 N ASN A 63 5.456 6.711 0.913 1.00 0.00 N ATOM 853 CA ASN A 63 5.533 7.136 2.300 1.00 0.00 C ATOM 854 C ASN A 63 6.845 6.637 2.910 1.00 0.00 C ATOM 855 O ASN A 63 7.552 7.394 3.574 1.00 0.00 O ATOM 856 CB ASN A 63 4.380 6.554 3.120 1.00 0.00 C ATOM 857 CG ASN A 63 3.496 7.666 3.689 1.00 0.00 C ATOM 858 OD1 ASN A 63 3.942 8.767 3.969 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.222 7.319 3.844 1.00 0.00 N ATOM 0 H ASN A 63 4.543 6.359 0.625 1.00 0.00 H new ATOM 0 HA ASN A 63 5.478 8.224 2.322 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.781 5.893 2.494 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.778 5.948 3.934 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.552 7.991 4.217 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.915 6.380 3.590 1.00 0.00 H new ATOM 866 N TRP A 64 7.130 5.367 2.663 1.00 0.00 N ATOM 867 CA TRP A 64 8.344 4.758 3.180 1.00 0.00 C ATOM 868 C TRP A 64 9.538 5.515 2.595 1.00 0.00 C ATOM 869 O TRP A 64 10.477 5.852 3.314 1.00 0.00 O ATOM 870 CB TRP A 64 8.378 3.259 2.875 1.00 0.00 C ATOM 871 CG TRP A 64 9.605 2.538 3.435 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.708 1.854 4.583 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.910 2.457 2.822 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.977 1.340 4.754 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.731 1.718 3.649 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.380 2.991 1.610 1.00 0.00 C ATOM 877 CZ2 TRP A 64 13.072 1.446 3.353 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.722 2.710 1.328 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.562 1.968 2.150 1.00 0.00 C ATOM 0 H TRP A 64 6.541 4.743 2.112 1.00 0.00 H new ATOM 0 HA TRP A 64 8.382 4.834 4.267 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.480 2.795 3.282 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.348 3.118 1.795 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.899 1.722 5.286 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.302 0.785 5.546 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.755 3.572 0.948 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.695 0.865 4.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.133 3.097 0.407 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.588 1.795 1.862 1.00 0.00 H new ATOM 890 N LEU A 65 9.463 5.760 1.295 1.00 0.00 N ATOM 891 CA LEU A 65 10.526 6.471 0.605 1.00 0.00 C ATOM 892 C LEU A 65 10.735 7.835 1.266 1.00 0.00 C ATOM 893 O LEU A 65 11.869 8.249 1.499 1.00 0.00 O ATOM 894 CB LEU A 65 10.230 6.553 -0.894 1.00 0.00 C ATOM 895 CG LEU A 65 10.521 5.289 -1.705 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.292 4.857 -2.507 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.749 5.481 -2.598 1.00 0.00 C ATOM 0 H LEU A 65 8.683 5.479 0.701 1.00 0.00 H new ATOM 0 HA LEU A 65 11.467 5.927 0.692 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.179 6.810 -1.023 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.812 7.373 -1.315 1.00 0.00 H new ATOM 0 HG LEU A 65 10.751 4.482 -1.009 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.526 3.956 -3.074 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.466 4.652 -1.825 1.00 0.00 H new ATOM 0 HD13 LEU A 65 9.007 5.654 -3.193 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.934 4.568 -3.164 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.572 6.306 -3.288 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.617 5.706 -1.979 1.00 0.00 H new ATOM 909 N LEU A 66 9.622 8.495 1.550 1.00 0.00 N ATOM 910 CA LEU A 66 9.668 9.804 2.180 1.00 0.00 C ATOM 911 C LEU A 66 10.305 9.676 3.565 1.00 0.00 C ATOM 912 O LEU A 66 10.664 10.678 4.183 1.00 0.00 O ATOM 913 CB LEU A 66 8.277 10.439 2.200 1.00 0.00 C ATOM 914 CG LEU A 66 7.513 10.421 0.874 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.153 11.109 1.016 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.350 11.035 -0.250 1.00 0.00 C ATOM 0 H LEU A 66 8.683 8.148 1.356 1.00 0.00 H new ATOM 0 HA LEU A 66 10.294 10.483 1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.676 9.926 2.950 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.377 11.475 2.525 1.00 0.00 H new ATOM 0 HG LEU A 66 7.323 9.382 0.604 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.630 11.083 0.060 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.559 10.590 1.768 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.300 12.145 1.321 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.784 11.010 -1.181 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.592 12.068 -0.001 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.271 10.465 -0.370 1.00 0.00 H new ATOM 928 N SER A 67 10.427 8.435 4.013 1.00 0.00 N ATOM 929 CA SER A 67 11.015 8.163 5.314 1.00 0.00 C ATOM 930 C SER A 67 12.341 7.419 5.144 1.00 0.00 C ATOM 931 O SER A 67 13.094 7.259 6.103 1.00 0.00 O ATOM 932 CB SER A 67 10.060 7.351 6.191 1.00 0.00 C ATOM 933 OG SER A 67 9.221 8.188 6.983 1.00 0.00 O ATOM 0 H SER A 67 10.129 7.606 3.498 1.00 0.00 H new ATOM 0 HA SER A 67 11.201 9.115 5.811 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.443 6.712 5.560 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.636 6.694 6.843 1.00 0.00 H new ATOM 0 HG SER A 67 8.625 7.632 7.527 1.00 0.00 H new ATOM 939 N HIS A 68 12.586 6.985 3.916 1.00 0.00 N ATOM 940 CA HIS A 68 13.808 6.262 3.608 1.00 0.00 C ATOM 941 C HIS A 68 14.439 6.837 2.338 1.00 0.00 C ATOM 942 O HIS A 68 15.048 6.106 1.558 1.00 0.00 O ATOM 943 CB HIS A 68 13.540 4.759 3.509 1.00 0.00 C ATOM 944 CG HIS A 68 13.330 4.083 4.843 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.073 2.990 5.254 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.456 4.357 5.853 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.655 2.630 6.459 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.653 3.478 6.828 1.00 0.00 N ATOM 0 H HIS A 68 11.959 7.120 3.123 1.00 0.00 H new ATOM 0 HA HIS A 68 14.525 6.391 4.419 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.658 4.598 2.889 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.379 4.284 3.000 1.00 0.00 H new ATOM 0 HD1 HIS A 68 14.816 2.538 4.720 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.727 5.154 5.859 1.00 0.00 H new ATOM 0 HE1 HIS A 68 14.040 1.809 7.046 1.00 0.00 H new ATOM 956 N MET A 69 14.271 8.140 2.171 1.00 0.00 N ATOM 957 CA MET A 69 14.815 8.821 1.009 1.00 0.00 C ATOM 958 C MET A 69 16.275 9.217 1.240 1.00 0.00 C ATOM 959 O MET A 69 17.109 9.079 0.345 1.00 0.00 O ATOM 960 CB MET A 69 13.987 10.074 0.716 1.00 0.00 C ATOM 961 CG MET A 69 13.186 9.912 -0.577 1.00 0.00 C ATOM 962 SD MET A 69 14.192 10.367 -1.979 1.00 0.00 S ATOM 963 CE MET A 69 13.463 9.329 -3.235 1.00 0.00 C ATOM 0 H MET A 69 13.766 8.742 2.821 1.00 0.00 H new ATOM 0 HA MET A 69 14.772 8.140 0.159 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.308 10.268 1.547 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.646 10.939 0.634 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.850 8.880 -0.680 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.293 10.536 -0.542 1.00 0.00 H new ATOM 0 HE1 MET A 69 14.225 8.667 -3.647 1.00 0.00 H new ATOM 0 HE2 MET A 69 12.663 8.733 -2.795 1.00 0.00 H new ATOM 0 HE3 MET A 69 13.055 9.952 -4.031 1.00 0.00 H new ATOM 973 N ASP A 70 16.541 9.701 2.444 1.00 0.00 N ATOM 974 CA ASP A 70 17.885 10.117 2.804 1.00 0.00 C ATOM 975 C ASP A 70 18.512 9.065 3.721 1.00 0.00 C ATOM 976 O ASP A 70 19.102 9.402 4.746 1.00 0.00 O ATOM 977 CB ASP A 70 17.867 11.449 3.556 1.00 0.00 C ATOM 978 CG ASP A 70 19.076 12.352 3.303 1.00 0.00 C ATOM 979 OD1 ASP A 70 19.659 12.225 2.205 1.00 0.00 O ATOM 980 OD2 ASP A 70 19.391 13.148 4.214 1.00 0.00 O ATOM 0 H ASP A 70 15.847 9.814 3.183 1.00 0.00 H new ATOM 0 HA ASP A 70 18.460 10.230 1.885 1.00 0.00 H new ATOM 0 HB2 ASP A 70 16.963 11.992 3.280 1.00 0.00 H new ATOM 0 HB3 ASP A 70 17.803 11.245 4.625 1.00 0.00 H new ATOM 985 N ASP A 71 18.363 7.811 3.319 1.00 0.00 N ATOM 986 CA ASP A 71 18.907 6.708 4.092 1.00 0.00 C ATOM 987 C ASP A 71 20.028 6.037 3.295 1.00 0.00 C ATOM 988 O ASP A 71 20.052 6.110 2.068 1.00 0.00 O ATOM 989 CB ASP A 71 17.835 5.655 4.378 1.00 0.00 C ATOM 990 CG ASP A 71 17.186 5.752 5.760 1.00 0.00 C ATOM 991 OD1 ASP A 71 16.456 6.743 5.975 1.00 0.00 O ATOM 992 OD2 ASP A 71 17.434 4.833 6.570 1.00 0.00 O ATOM 0 H ASP A 71 17.873 7.535 2.468 1.00 0.00 H new ATOM 0 HA ASP A 71 19.280 7.108 5.035 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.055 5.737 3.621 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.281 4.666 4.271 1.00 0.00 H new ATOM 997 N PRO A 72 20.954 5.382 4.046 1.00 0.00 N ATOM 998 CA PRO A 72 22.075 4.699 3.423 1.00 0.00 C ATOM 999 C PRO A 72 21.626 3.389 2.772 1.00 0.00 C ATOM 1000 O PRO A 72 22.176 2.978 1.751 1.00 0.00 O ATOM 1001 CB PRO A 72 23.080 4.490 4.544 1.00 0.00 C ATOM 1002 CG PRO A 72 22.299 4.643 5.839 1.00 0.00 C ATOM 1003 CD PRO A 72 20.958 5.274 5.502 1.00 0.00 C ATOM 0 HA PRO A 72 22.518 5.274 2.610 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.538 3.503 4.479 1.00 0.00 H new ATOM 0 HB3 PRO A 72 23.887 5.220 4.486 1.00 0.00 H new ATOM 0 HG2 PRO A 72 22.156 3.673 6.315 1.00 0.00 H new ATOM 0 HG3 PRO A 72 22.848 5.267 6.545 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.131 4.658 5.856 1.00 0.00 H new ATOM 0 HD3 PRO A 72 20.851 6.252 5.972 1.00 0.00 H new ATOM 1011 N ASP A 73 20.629 2.770 3.388 1.00 0.00 N ATOM 1012 CA ASP A 73 20.100 1.516 2.881 1.00 0.00 C ATOM 1013 C ASP A 73 19.467 1.752 1.508 1.00 0.00 C ATOM 1014 O ASP A 73 19.574 0.909 0.618 1.00 0.00 O ATOM 1015 CB ASP A 73 19.019 0.959 3.810 1.00 0.00 C ATOM 1016 CG ASP A 73 19.306 1.116 5.304 1.00 0.00 C ATOM 1017 OD1 ASP A 73 20.295 0.502 5.760 1.00 0.00 O ATOM 1018 OD2 ASP A 73 18.531 1.848 5.957 1.00 0.00 O ATOM 0 H ASP A 73 20.174 3.114 4.234 1.00 0.00 H new ATOM 0 HA ASP A 73 20.923 0.804 2.817 1.00 0.00 H new ATOM 0 HB2 ASP A 73 18.075 1.455 3.583 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.883 -0.100 3.591 1.00 0.00 H new ATOM 1023 N ILE A 74 18.823 2.902 1.379 1.00 0.00 N ATOM 1024 CA ILE A 74 18.173 3.260 0.129 1.00 0.00 C ATOM 1025 C ILE A 74 19.121 2.966 -1.035 1.00 0.00 C ATOM 1026 O ILE A 74 18.676 2.649 -2.138 1.00 0.00 O ATOM 1027 CB ILE A 74 17.685 4.709 0.175 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.427 4.891 -0.677 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.799 5.676 -0.234 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.249 4.114 -0.086 1.00 0.00 C ATOM 0 H ILE A 74 18.737 3.599 2.119 1.00 0.00 H new ATOM 0 HA ILE A 74 17.281 2.653 -0.025 1.00 0.00 H new ATOM 0 HB ILE A 74 17.414 4.946 1.204 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.175 5.950 -0.739 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.619 4.549 -1.694 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.426 6.699 -0.193 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.642 5.569 0.449 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.123 5.449 -1.249 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.367 4.260 -0.710 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.495 3.053 -0.048 1.00 0.00 H new ATOM 0 HD13 ILE A 74 15.044 4.475 0.922 1.00 0.00 H new ATOM 1042 N ASP A 75 20.410 3.082 -0.752 1.00 0.00 N ATOM 1043 CA ASP A 75 21.424 2.833 -1.762 1.00 0.00 C ATOM 1044 C ASP A 75 21.736 1.336 -1.806 1.00 0.00 C ATOM 1045 O ASP A 75 21.968 0.779 -2.878 1.00 0.00 O ATOM 1046 CB ASP A 75 22.721 3.577 -1.435 1.00 0.00 C ATOM 1047 CG ASP A 75 22.569 5.087 -1.244 1.00 0.00 C ATOM 1048 OD1 ASP A 75 21.432 5.572 -1.428 1.00 0.00 O ATOM 1049 OD2 ASP A 75 23.594 5.724 -0.918 1.00 0.00 O ATOM 0 H ASP A 75 20.776 3.345 0.163 1.00 0.00 H new ATOM 0 HA ASP A 75 21.039 3.183 -2.720 1.00 0.00 H new ATOM 0 HB2 ASP A 75 23.147 3.152 -0.526 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.437 3.398 -2.237 1.00 0.00 H new ATOM 1054 N ALA A 76 21.733 0.728 -0.629 1.00 0.00 N ATOM 1055 CA ALA A 76 22.013 -0.693 -0.521 1.00 0.00 C ATOM 1056 C ALA A 76 21.080 -1.466 -1.456 1.00 0.00 C ATOM 1057 O ALA A 76 19.925 -1.086 -1.638 1.00 0.00 O ATOM 1058 CB ALA A 76 21.869 -1.132 0.938 1.00 0.00 C ATOM 0 H ALA A 76 21.541 1.194 0.258 1.00 0.00 H new ATOM 0 HA ALA A 76 23.037 -0.906 -0.827 1.00 0.00 H new ATOM 0 HB1 ALA A 76 22.079 -2.198 1.019 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.573 -0.575 1.557 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.852 -0.935 1.278 1.00 0.00 H new ATOM 1064 N PRO A 77 21.632 -2.563 -2.040 1.00 0.00 N ATOM 1065 CA PRO A 77 20.862 -3.392 -2.952 1.00 0.00 C ATOM 1066 C PRO A 77 19.858 -4.259 -2.191 1.00 0.00 C ATOM 1067 O PRO A 77 20.033 -4.519 -1.001 1.00 0.00 O ATOM 1068 CB PRO A 77 21.897 -4.208 -3.710 1.00 0.00 C ATOM 1069 CG PRO A 77 23.167 -4.148 -2.877 1.00 0.00 C ATOM 1070 CD PRO A 77 22.997 -3.043 -1.848 1.00 0.00 C ATOM 0 HA PRO A 77 20.253 -2.806 -3.641 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.564 -5.238 -3.840 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.064 -3.799 -4.706 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.346 -5.104 -2.385 1.00 0.00 H new ATOM 0 HG3 PRO A 77 24.031 -3.949 -3.511 1.00 0.00 H new ATOM 0 HD2 PRO A 77 23.146 -3.419 -0.836 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.723 -2.244 -2.001 1.00 0.00 H new ATOM 1078 N ILE A 78 18.827 -4.683 -2.907 1.00 0.00 N ATOM 1079 CA ILE A 78 17.794 -5.515 -2.314 1.00 0.00 C ATOM 1080 C ILE A 78 18.323 -6.942 -2.157 1.00 0.00 C ATOM 1081 O ILE A 78 18.170 -7.552 -1.100 1.00 0.00 O ATOM 1082 CB ILE A 78 16.501 -5.424 -3.126 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.910 -4.014 -3.061 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.496 -6.488 -2.677 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.814 -3.830 -4.112 1.00 0.00 C ATOM 0 H ILE A 78 18.685 -4.466 -3.893 1.00 0.00 H new ATOM 0 HA ILE A 78 17.542 -5.156 -1.316 1.00 0.00 H new ATOM 0 HB ILE A 78 16.739 -5.625 -4.171 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.500 -3.833 -2.067 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.698 -3.278 -3.219 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.585 -6.402 -3.270 1.00 0.00 H new ATOM 0 HG22 ILE A 78 15.928 -7.479 -2.818 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.258 -6.342 -1.623 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.411 -2.820 -4.044 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.233 -3.988 -5.106 1.00 0.00 H new ATOM 0 HD13 ILE A 78 14.016 -4.552 -3.936 1.00 0.00 H new