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 100:sc= 0.405 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -10.9! C(o=-10!,f=-17!) USER MOD Single : A 29 ASN : amide:sc= -0.693 K(o=-0.69,f=-13!) USER MOD Single : A 35 GLN : amide:sc= -0.645 K(o=-0.65,f=-1.3) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl 154:sc= -7.22! (180deg=-9.2!) USER MOD Single : A 43 GLN : amide:sc= -0.0177 K(o=-0.018,f=-1) USER MOD Single : A 46 CYS SG : rot 124:sc= -6.22! USER MOD Single : A 47 GLN : amide:sc= -0.303 X(o=-0.3,f=-0.15) USER MOD Single : A 48 LYS NZ :NH3+ 173:sc= 0.0201 (180deg=0.0149) USER MOD Single : A 52 ASN : amide:sc= -4.51! C(o=-4.5!,f=-4.6!) USER MOD Single : A 53 THR OG1 : rot -32:sc= 1.2 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -6.4! C(o=-6.4!,f=-17!) USER MOD Single : A 62 MET CE :methyl -141:sc= -4.95! (180deg=-6.73!) USER MOD Single : A 63 ASN : amide:sc= -0.214 K(o=-0.21,f=-0.95) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -13.3! C(o=-13!,f=-15!) USER MOD Single : A 69 MET CE :methyl -162:sc= -0.0288 (180deg=-0.447) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.449 -6.291 -4.366 1.00 0.00 N ATOM 351 CA ALA A 28 8.240 -4.937 -4.851 1.00 0.00 C ATOM 352 C ALA A 28 7.250 -4.965 -6.018 1.00 0.00 C ATOM 353 O ALA A 28 7.649 -5.123 -7.171 1.00 0.00 O ATOM 354 CB ALA A 28 9.585 -4.321 -5.242 1.00 0.00 C ATOM 0 HA ALA A 28 7.810 -4.311 -4.069 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.428 -3.306 -5.606 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.241 -4.297 -4.372 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.045 -4.921 -6.027 1.00 0.00 H new ATOM 360 N ASN A 29 5.979 -4.809 -5.678 1.00 0.00 N ATOM 361 CA ASN A 29 4.930 -4.815 -6.683 1.00 0.00 C ATOM 362 C ASN A 29 5.409 -4.050 -7.918 1.00 0.00 C ATOM 363 O ASN A 29 6.045 -3.004 -7.798 1.00 0.00 O ATOM 364 CB ASN A 29 3.666 -4.128 -6.163 1.00 0.00 C ATOM 365 CG ASN A 29 2.456 -4.473 -7.034 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.444 -4.262 -8.235 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.443 -5.014 -6.363 1.00 0.00 N ATOM 0 H ASN A 29 5.652 -4.678 -4.721 1.00 0.00 H new ATOM 0 HA ASN A 29 4.703 -5.853 -6.927 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.478 -4.436 -5.134 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.814 -3.048 -6.151 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.590 -5.280 -6.855 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.520 -5.163 -5.357 1.00 0.00 H new ATOM 374 N GLU A 30 5.085 -4.602 -9.079 1.00 0.00 N ATOM 375 CA GLU A 30 5.474 -3.984 -10.335 1.00 0.00 C ATOM 376 C GLU A 30 4.591 -2.769 -10.626 1.00 0.00 C ATOM 377 O GLU A 30 4.969 -1.895 -11.404 1.00 0.00 O ATOM 378 CB GLU A 30 5.414 -4.994 -11.484 1.00 0.00 C ATOM 379 CG GLU A 30 6.728 -5.767 -11.604 1.00 0.00 C ATOM 380 CD GLU A 30 7.098 -5.995 -13.071 1.00 0.00 C ATOM 381 OE1 GLU A 30 7.274 -4.979 -13.776 1.00 0.00 O ATOM 382 OE2 GLU A 30 7.197 -7.181 -13.453 1.00 0.00 O ATOM 0 H GLU A 30 4.558 -5.470 -9.176 1.00 0.00 H new ATOM 0 HA GLU A 30 6.506 -3.644 -10.246 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.592 -5.691 -11.318 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.207 -4.474 -12.419 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.525 -5.216 -11.106 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.637 -6.726 -11.095 1.00 0.00 H new ATOM 389 N GLU A 31 3.432 -2.753 -9.984 1.00 0.00 N ATOM 390 CA GLU A 31 2.492 -1.660 -10.164 1.00 0.00 C ATOM 391 C GLU A 31 2.873 -0.480 -9.268 1.00 0.00 C ATOM 392 O GLU A 31 3.015 0.645 -9.744 1.00 0.00 O ATOM 393 CB GLU A 31 1.059 -2.118 -9.889 1.00 0.00 C ATOM 394 CG GLU A 31 0.164 -1.884 -11.108 1.00 0.00 C ATOM 395 CD GLU A 31 -1.074 -1.069 -10.732 1.00 0.00 C ATOM 396 OE1 GLU A 31 -1.613 -1.329 -9.634 1.00 0.00 O ATOM 397 OE2 GLU A 31 -1.454 -0.204 -11.550 1.00 0.00 O ATOM 0 H GLU A 31 3.123 -3.480 -9.338 1.00 0.00 H new ATOM 0 HA GLU A 31 2.540 -1.332 -11.203 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.056 -3.177 -9.629 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.659 -1.578 -9.031 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.727 -1.361 -11.881 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.141 -2.842 -11.529 1.00 0.00 H new ATOM 404 N ILE A 32 3.026 -0.778 -7.986 1.00 0.00 N ATOM 405 CA ILE A 32 3.387 0.244 -7.018 1.00 0.00 C ATOM 406 C ILE A 32 4.748 0.836 -7.391 1.00 0.00 C ATOM 407 O ILE A 32 4.999 2.018 -7.164 1.00 0.00 O ATOM 408 CB ILE A 32 3.331 -0.319 -5.597 1.00 0.00 C ATOM 409 CG1 ILE A 32 2.039 -1.108 -5.371 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.513 0.790 -4.559 1.00 0.00 C ATOM 411 CD1 ILE A 32 1.784 -1.327 -3.879 1.00 0.00 C ATOM 0 H ILE A 32 2.907 -1.713 -7.595 1.00 0.00 H new ATOM 0 HA ILE A 32 2.666 1.061 -7.041 1.00 0.00 H new ATOM 0 HB ILE A 32 4.161 -1.015 -5.473 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.199 -0.571 -5.812 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.103 -2.071 -5.878 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.469 0.362 -3.558 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.480 1.271 -4.706 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.720 1.529 -4.673 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.860 -1.890 -3.747 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.614 -1.885 -3.446 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.696 -0.362 -3.380 1.00 0.00 H new ATOM 423 N VAL A 33 5.592 -0.015 -7.958 1.00 0.00 N ATOM 424 CA VAL A 33 6.921 0.409 -8.365 1.00 0.00 C ATOM 425 C VAL A 33 6.819 1.221 -9.658 1.00 0.00 C ATOM 426 O VAL A 33 7.413 2.292 -9.770 1.00 0.00 O ATOM 427 CB VAL A 33 7.841 -0.807 -8.493 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.131 -0.442 -9.232 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.146 -1.410 -7.121 1.00 0.00 C ATOM 0 H VAL A 33 5.381 -0.995 -8.145 1.00 0.00 H new ATOM 0 HA VAL A 33 7.364 1.057 -7.609 1.00 0.00 H new ATOM 0 HB VAL A 33 7.320 -1.562 -9.082 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.768 -1.323 -9.310 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.888 -0.081 -10.231 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.657 0.338 -8.682 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.802 -2.273 -7.240 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.638 -0.664 -6.497 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.216 -1.724 -6.647 1.00 0.00 H new ATOM 439 N ALA A 34 6.062 0.680 -10.601 1.00 0.00 N ATOM 440 CA ALA A 34 5.875 1.341 -11.881 1.00 0.00 C ATOM 441 C ALA A 34 5.278 2.731 -11.650 1.00 0.00 C ATOM 442 O ALA A 34 5.566 3.666 -12.396 1.00 0.00 O ATOM 443 CB ALA A 34 4.995 0.471 -12.781 1.00 0.00 C ATOM 0 H ALA A 34 5.571 -0.209 -10.504 1.00 0.00 H new ATOM 0 HA ALA A 34 6.831 1.473 -12.388 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.855 0.967 -13.741 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.477 -0.494 -12.938 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.026 0.320 -12.306 1.00 0.00 H new ATOM 449 N GLN A 35 4.458 2.823 -10.614 1.00 0.00 N ATOM 450 CA GLN A 35 3.818 4.083 -10.276 1.00 0.00 C ATOM 451 C GLN A 35 4.839 5.052 -9.674 1.00 0.00 C ATOM 452 O GLN A 35 4.842 6.238 -10.001 1.00 0.00 O ATOM 453 CB GLN A 35 2.643 3.863 -9.321 1.00 0.00 C ATOM 454 CG GLN A 35 1.459 3.222 -10.048 1.00 0.00 C ATOM 455 CD GLN A 35 0.140 3.872 -9.626 1.00 0.00 C ATOM 456 OE1 GLN A 35 0.041 5.074 -9.440 1.00 0.00 O ATOM 457 NE2 GLN A 35 -0.866 3.013 -9.485 1.00 0.00 N ATOM 0 H GLN A 35 4.222 2.046 -9.997 1.00 0.00 H new ATOM 0 HA GLN A 35 3.422 4.524 -11.191 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.956 3.225 -8.495 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.337 4.816 -8.890 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.591 3.324 -11.125 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.429 2.154 -9.830 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.716 2.019 -9.656 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.788 3.349 -9.206 1.00 0.00 H new ATOM 466 N LEU A 36 5.681 4.510 -8.806 1.00 0.00 N ATOM 467 CA LEU A 36 6.704 5.312 -8.157 1.00 0.00 C ATOM 468 C LEU A 36 7.779 5.685 -9.179 1.00 0.00 C ATOM 469 O LEU A 36 8.066 6.864 -9.381 1.00 0.00 O ATOM 470 CB LEU A 36 7.251 4.587 -6.926 1.00 0.00 C ATOM 471 CG LEU A 36 6.270 4.398 -5.767 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.673 3.208 -4.895 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.131 5.685 -4.951 1.00 0.00 C ATOM 0 H LEU A 36 5.676 3.526 -8.537 1.00 0.00 H new ATOM 0 HA LEU A 36 6.279 6.245 -7.787 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.609 3.605 -7.236 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.115 5.140 -6.558 1.00 0.00 H new ATOM 0 HG LEU A 36 5.288 4.173 -6.184 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.959 3.096 -4.079 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.679 2.300 -5.498 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.669 3.378 -4.485 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.428 5.523 -4.134 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.103 5.965 -4.544 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.763 6.485 -5.593 1.00 0.00 H new ATOM 485 N VAL A 37 8.345 4.658 -9.797 1.00 0.00 N ATOM 486 CA VAL A 37 9.382 4.864 -10.793 1.00 0.00 C ATOM 487 C VAL A 37 8.919 5.924 -11.795 1.00 0.00 C ATOM 488 O VAL A 37 9.740 6.571 -12.443 1.00 0.00 O ATOM 489 CB VAL A 37 9.742 3.532 -11.456 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.741 3.740 -12.596 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.284 2.537 -10.427 1.00 0.00 C ATOM 0 H VAL A 37 8.105 3.681 -9.627 1.00 0.00 H new ATOM 0 HA VAL A 37 10.293 5.236 -10.324 1.00 0.00 H new ATOM 0 HB VAL A 37 8.831 3.112 -11.881 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.980 2.778 -13.050 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.304 4.398 -13.347 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.652 4.192 -12.204 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.532 1.599 -10.924 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.179 2.948 -9.960 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.527 2.354 -9.664 1.00 0.00 H new ATOM 501 N SER A 38 7.605 6.068 -11.890 1.00 0.00 N ATOM 502 CA SER A 38 7.023 7.038 -12.801 1.00 0.00 C ATOM 503 C SER A 38 6.953 8.411 -12.129 1.00 0.00 C ATOM 504 O SER A 38 7.197 9.432 -12.770 1.00 0.00 O ATOM 505 CB SER A 38 5.630 6.599 -13.257 1.00 0.00 C ATOM 506 OG SER A 38 5.644 6.063 -14.577 1.00 0.00 O ATOM 0 H SER A 38 6.927 5.529 -11.351 1.00 0.00 H new ATOM 0 HA SER A 38 7.660 7.104 -13.683 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.242 5.851 -12.566 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.951 7.451 -13.219 1.00 0.00 H new ATOM 0 HG SER A 38 4.737 5.793 -14.830 1.00 0.00 H new ATOM 512 N MET A 39 6.620 8.391 -10.847 1.00 0.00 N ATOM 513 CA MET A 39 6.515 9.622 -10.082 1.00 0.00 C ATOM 514 C MET A 39 7.837 10.391 -10.097 1.00 0.00 C ATOM 515 O MET A 39 7.856 11.604 -9.897 1.00 0.00 O ATOM 516 CB MET A 39 6.132 9.293 -8.638 1.00 0.00 C ATOM 517 CG MET A 39 4.619 9.105 -8.501 1.00 0.00 C ATOM 518 SD MET A 39 4.158 9.097 -6.777 1.00 0.00 S ATOM 519 CE MET A 39 3.710 7.380 -6.583 1.00 0.00 C ATOM 0 H MET A 39 6.419 7.542 -10.319 1.00 0.00 H new ATOM 0 HA MET A 39 5.748 10.248 -10.538 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.645 8.386 -8.320 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.464 10.095 -7.978 1.00 0.00 H new ATOM 0 HG2 MET A 39 4.096 9.907 -9.022 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.317 8.169 -8.971 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.842 7.085 -5.542 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.668 7.241 -6.870 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.346 6.764 -7.218 1.00 0.00 H new ATOM 529 N GLY A 40 8.912 9.653 -10.337 1.00 0.00 N ATOM 530 CA GLY A 40 10.235 10.251 -10.381 1.00 0.00 C ATOM 531 C GLY A 40 11.108 9.735 -9.235 1.00 0.00 C ATOM 532 O GLY A 40 11.857 10.499 -8.628 1.00 0.00 O ATOM 0 H GLY A 40 8.893 8.647 -10.503 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.709 10.023 -11.335 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.150 11.336 -10.318 1.00 0.00 H new ATOM 536 N PHE A 41 10.983 8.442 -8.974 1.00 0.00 N ATOM 537 CA PHE A 41 11.751 7.815 -7.912 1.00 0.00 C ATOM 538 C PHE A 41 12.693 6.748 -8.473 1.00 0.00 C ATOM 539 O PHE A 41 12.645 6.435 -9.662 1.00 0.00 O ATOM 540 CB PHE A 41 10.748 7.148 -6.969 1.00 0.00 C ATOM 541 CG PHE A 41 10.056 8.118 -6.009 1.00 0.00 C ATOM 542 CD1 PHE A 41 8.904 8.736 -6.382 1.00 0.00 C ATOM 543 CD2 PHE A 41 10.593 8.361 -4.784 1.00 0.00 C ATOM 544 CE1 PHE A 41 8.261 9.637 -5.491 1.00 0.00 C ATOM 545 CE2 PHE A 41 9.951 9.262 -3.893 1.00 0.00 C ATOM 546 CZ PHE A 41 8.798 9.880 -4.266 1.00 0.00 C ATOM 0 H PHE A 41 10.361 7.811 -9.480 1.00 0.00 H new ATOM 0 HA PHE A 41 12.357 8.563 -7.399 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.990 6.638 -7.563 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.264 6.384 -6.388 1.00 0.00 H new ATOM 0 HD1 PHE A 41 8.478 8.542 -7.355 1.00 0.00 H new ATOM 0 HD2 PHE A 41 11.508 7.869 -4.488 1.00 0.00 H new ATOM 0 HE1 PHE A 41 7.346 10.129 -5.787 1.00 0.00 H new ATOM 0 HE2 PHE A 41 10.378 9.456 -2.920 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.309 10.564 -3.588 1.00 0.00 H new ATOM 556 N SER A 42 13.528 6.218 -7.592 1.00 0.00 N ATOM 557 CA SER A 42 14.480 5.193 -7.984 1.00 0.00 C ATOM 558 C SER A 42 13.844 3.808 -7.847 1.00 0.00 C ATOM 559 O SER A 42 13.452 3.407 -6.752 1.00 0.00 O ATOM 560 CB SER A 42 15.756 5.276 -7.144 1.00 0.00 C ATOM 561 OG SER A 42 15.941 6.571 -6.581 1.00 0.00 O ATOM 0 H SER A 42 13.565 6.480 -6.607 1.00 0.00 H new ATOM 0 HA SER A 42 14.752 5.360 -9.026 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.713 4.536 -6.345 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.616 5.024 -7.765 1.00 0.00 H new ATOM 0 HG SER A 42 15.648 6.566 -5.646 1.00 0.00 H new ATOM 567 N GLN A 43 13.760 3.117 -8.974 1.00 0.00 N ATOM 568 CA GLN A 43 13.178 1.785 -8.993 1.00 0.00 C ATOM 569 C GLN A 43 13.586 1.009 -7.740 1.00 0.00 C ATOM 570 O GLN A 43 12.735 0.620 -6.941 1.00 0.00 O ATOM 571 CB GLN A 43 13.580 1.030 -10.262 1.00 0.00 C ATOM 572 CG GLN A 43 12.955 -0.366 -10.289 1.00 0.00 C ATOM 573 CD GLN A 43 13.637 -1.252 -11.334 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.828 -1.159 -11.582 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.819 -2.115 -11.930 1.00 0.00 N ATOM 0 H GLN A 43 14.085 3.454 -9.880 1.00 0.00 H new ATOM 0 HA GLN A 43 12.092 1.884 -8.997 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.262 1.592 -11.140 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.666 0.948 -10.312 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.041 -0.826 -9.305 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.891 -0.288 -10.512 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.832 -2.141 -11.675 1.00 0.00 H new ATOM 0 HE22 GLN A 43 13.179 -2.751 -12.642 1.00 0.00 H new ATOM 584 N LEU A 44 14.889 0.807 -7.606 1.00 0.00 N ATOM 585 CA LEU A 44 15.420 0.084 -6.463 1.00 0.00 C ATOM 586 C LEU A 44 14.660 0.502 -5.202 1.00 0.00 C ATOM 587 O LEU A 44 14.090 -0.339 -4.509 1.00 0.00 O ATOM 588 CB LEU A 44 16.934 0.280 -6.362 1.00 0.00 C ATOM 589 CG LEU A 44 17.552 0.029 -4.985 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.795 -1.464 -4.756 1.00 0.00 C ATOM 591 CD2 LEU A 44 18.828 0.853 -4.798 1.00 0.00 C ATOM 0 H LEU A 44 15.592 1.131 -8.270 1.00 0.00 H new ATOM 0 HA LEU A 44 15.268 -0.988 -6.586 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.415 -0.383 -7.081 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.169 1.301 -6.663 1.00 0.00 H new ATOM 0 HG LEU A 44 16.842 0.359 -4.227 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.235 -1.614 -3.770 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.848 -2.000 -4.816 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.476 -1.843 -5.518 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.247 0.656 -3.811 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.554 0.577 -5.562 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.593 1.914 -4.887 1.00 0.00 H new ATOM 603 N HIS A 45 14.677 1.801 -4.944 1.00 0.00 N ATOM 604 CA HIS A 45 13.997 2.341 -3.779 1.00 0.00 C ATOM 605 C HIS A 45 12.503 2.018 -3.861 1.00 0.00 C ATOM 606 O HIS A 45 11.934 1.456 -2.926 1.00 0.00 O ATOM 607 CB HIS A 45 14.272 3.839 -3.635 1.00 0.00 C ATOM 608 CG HIS A 45 15.712 4.225 -3.871 1.00 0.00 C ATOM 609 ND1 HIS A 45 16.091 5.487 -4.292 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.861 3.501 -3.740 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.411 5.512 -4.407 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.886 4.280 -4.065 1.00 0.00 N ATOM 0 H HIS A 45 15.151 2.496 -5.522 1.00 0.00 H new ATOM 0 HA HIS A 45 14.386 1.871 -2.876 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.641 4.383 -4.338 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.981 4.157 -2.634 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.926 2.470 -3.426 1.00 0.00 H new ATOM 0 HE1 HIS A 45 18.006 6.359 -4.717 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.868 4.003 -4.060 1.00 0.00 H new ATOM 620 N CYS A 46 11.912 2.386 -4.987 1.00 0.00 N ATOM 621 CA CYS A 46 10.496 2.142 -5.204 1.00 0.00 C ATOM 622 C CYS A 46 10.178 0.719 -4.743 1.00 0.00 C ATOM 623 O CYS A 46 9.173 0.490 -4.070 1.00 0.00 O ATOM 624 CB CYS A 46 10.099 2.372 -6.663 1.00 0.00 C ATOM 625 SG CYS A 46 10.412 4.113 -7.131 1.00 0.00 S ATOM 0 H CYS A 46 12.388 2.852 -5.760 1.00 0.00 H new ATOM 0 HA CYS A 46 9.909 2.851 -4.621 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.666 1.705 -7.312 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.045 2.133 -6.803 1.00 0.00 H new ATOM 0 HG CYS A 46 11.196 4.150 -8.167 1.00 0.00 H new ATOM 631 N GLN A 47 11.052 -0.202 -5.123 1.00 0.00 N ATOM 632 CA GLN A 47 10.877 -1.597 -4.757 1.00 0.00 C ATOM 633 C GLN A 47 10.913 -1.755 -3.235 1.00 0.00 C ATOM 634 O GLN A 47 9.947 -2.222 -2.633 1.00 0.00 O ATOM 635 CB GLN A 47 11.936 -2.476 -5.424 1.00 0.00 C ATOM 636 CG GLN A 47 11.769 -2.476 -6.945 1.00 0.00 C ATOM 637 CD GLN A 47 12.570 -3.613 -7.584 1.00 0.00 C ATOM 638 OE1 GLN A 47 12.045 -4.659 -7.928 1.00 0.00 O ATOM 639 NE2 GLN A 47 13.866 -3.350 -7.724 1.00 0.00 N ATOM 0 H GLN A 47 11.884 -0.009 -5.681 1.00 0.00 H new ATOM 0 HA GLN A 47 9.901 -1.926 -5.114 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.931 -2.114 -5.164 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.859 -3.495 -5.046 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.714 -2.582 -7.199 1.00 0.00 H new ATOM 0 HG3 GLN A 47 12.100 -1.520 -7.351 1.00 0.00 H new ATOM 0 HE21 GLN A 47 14.241 -2.453 -7.414 1.00 0.00 H new ATOM 0 HE22 GLN A 47 14.485 -4.045 -8.141 1.00 0.00 H new ATOM 648 N LYS A 48 12.037 -1.357 -2.657 1.00 0.00 N ATOM 649 CA LYS A 48 12.211 -1.449 -1.218 1.00 0.00 C ATOM 650 C LYS A 48 10.986 -0.852 -0.521 1.00 0.00 C ATOM 651 O LYS A 48 10.311 -1.534 0.248 1.00 0.00 O ATOM 652 CB LYS A 48 13.533 -0.805 -0.796 1.00 0.00 C ATOM 653 CG LYS A 48 14.721 -1.689 -1.180 1.00 0.00 C ATOM 654 CD LYS A 48 16.045 -1.023 -0.802 1.00 0.00 C ATOM 655 CE LYS A 48 17.174 -2.053 -0.721 1.00 0.00 C ATOM 656 NZ LYS A 48 17.875 -1.953 0.578 1.00 0.00 N ATOM 0 H LYS A 48 12.836 -0.970 -3.159 1.00 0.00 H new ATOM 0 HA LYS A 48 12.278 -2.492 -0.908 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.634 0.171 -1.270 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.533 -0.638 0.281 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.639 -2.653 -0.678 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.701 -1.885 -2.252 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.296 -0.260 -1.539 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.940 -0.517 0.158 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.768 -3.057 -0.845 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.880 -1.892 -1.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.558 -2.733 0.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.378 -1.045 0.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.182 -2.011 1.352 1.00 0.00 H new ATOM 670 N ALA A 49 10.737 0.416 -0.815 1.00 0.00 N ATOM 671 CA ALA A 49 9.605 1.112 -0.227 1.00 0.00 C ATOM 672 C ALA A 49 8.389 0.185 -0.220 1.00 0.00 C ATOM 673 O ALA A 49 7.966 -0.284 0.836 1.00 0.00 O ATOM 674 CB ALA A 49 9.347 2.408 -0.997 1.00 0.00 C ATOM 0 H ALA A 49 11.300 0.979 -1.453 1.00 0.00 H new ATOM 0 HA ALA A 49 9.817 1.384 0.807 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.498 2.930 -0.556 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.231 3.044 -0.945 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.128 2.175 -2.039 1.00 0.00 H new ATOM 680 N ALA A 50 7.860 -0.053 -1.412 1.00 0.00 N ATOM 681 CA ALA A 50 6.700 -0.916 -1.556 1.00 0.00 C ATOM 682 C ALA A 50 6.866 -2.142 -0.657 1.00 0.00 C ATOM 683 O ALA A 50 6.050 -2.379 0.233 1.00 0.00 O ATOM 684 CB ALA A 50 6.524 -1.293 -3.029 1.00 0.00 C ATOM 0 H ALA A 50 8.213 0.337 -2.286 1.00 0.00 H new ATOM 0 HA ALA A 50 5.795 -0.397 -1.241 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.654 -1.940 -3.137 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.380 -0.389 -3.621 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.413 -1.818 -3.379 1.00 0.00 H new ATOM 690 N ILE A 51 7.928 -2.890 -0.919 1.00 0.00 N ATOM 691 CA ILE A 51 8.211 -4.086 -0.144 1.00 0.00 C ATOM 692 C ILE A 51 8.103 -3.760 1.347 1.00 0.00 C ATOM 693 O ILE A 51 7.340 -4.397 2.071 1.00 0.00 O ATOM 694 CB ILE A 51 9.564 -4.678 -0.547 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.533 -5.181 -1.992 1.00 0.00 C ATOM 696 CG2 ILE A 51 9.998 -5.770 0.431 1.00 0.00 C ATOM 697 CD1 ILE A 51 10.892 -5.751 -2.403 1.00 0.00 C ATOM 0 H ILE A 51 8.603 -2.691 -1.657 1.00 0.00 H new ATOM 0 HA ILE A 51 7.474 -4.860 -0.356 1.00 0.00 H new ATOM 0 HB ILE A 51 10.312 -3.887 -0.497 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.766 -5.948 -2.097 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.260 -4.364 -2.660 1.00 0.00 H new ATOM 0 HG21 ILE A 51 10.962 -6.174 0.121 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.086 -5.348 1.432 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.256 -6.568 0.438 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.843 -6.101 -3.434 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.652 -4.975 -2.320 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.150 -6.584 -1.749 1.00 0.00 H new ATOM 709 N ASN A 52 8.877 -2.768 1.761 1.00 0.00 N ATOM 710 CA ASN A 52 8.877 -2.349 3.152 1.00 0.00 C ATOM 711 C ASN A 52 7.434 -2.177 3.629 1.00 0.00 C ATOM 712 O ASN A 52 7.129 -2.416 4.796 1.00 0.00 O ATOM 713 CB ASN A 52 9.595 -1.009 3.324 1.00 0.00 C ATOM 714 CG ASN A 52 11.055 -1.217 3.732 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.398 -1.273 4.901 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.893 -1.329 2.705 1.00 0.00 N ATOM 0 H ASN A 52 9.509 -2.242 1.157 1.00 0.00 H new ATOM 0 HA ASN A 52 9.394 -3.112 3.734 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.551 -0.447 2.391 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.084 -0.413 4.080 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.889 -1.471 2.873 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.539 -1.273 1.750 1.00 0.00 H new ATOM 723 N THR A 53 6.583 -1.763 2.700 1.00 0.00 N ATOM 724 CA THR A 53 5.179 -1.556 3.011 1.00 0.00 C ATOM 725 C THR A 53 4.325 -2.656 2.378 1.00 0.00 C ATOM 726 O THR A 53 3.175 -2.420 2.010 1.00 0.00 O ATOM 727 CB THR A 53 4.796 -0.148 2.551 1.00 0.00 C ATOM 728 OG1 THR A 53 4.617 -0.280 1.143 1.00 0.00 O ATOM 729 CG2 THR A 53 5.949 0.847 2.688 1.00 0.00 C ATOM 0 H THR A 53 6.839 -1.566 1.733 1.00 0.00 H new ATOM 0 HA THR A 53 4.997 -1.624 4.084 1.00 0.00 H new ATOM 0 HB THR A 53 3.943 0.204 3.131 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.223 -0.969 0.799 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.624 1.830 2.348 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.255 0.907 3.732 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.791 0.514 2.082 1.00 0.00 H new ATOM 737 N SER A 54 4.920 -3.835 2.270 1.00 0.00 N ATOM 738 CA SER A 54 4.228 -4.972 1.687 1.00 0.00 C ATOM 739 C SER A 54 3.379 -4.516 0.499 1.00 0.00 C ATOM 740 O SER A 54 2.342 -5.109 0.208 1.00 0.00 O ATOM 741 CB SER A 54 3.353 -5.675 2.726 1.00 0.00 C ATOM 742 OG SER A 54 3.767 -7.020 2.951 1.00 0.00 O ATOM 0 H SER A 54 5.874 -4.027 2.576 1.00 0.00 H new ATOM 0 HA SER A 54 4.975 -5.685 1.338 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.390 -5.122 3.665 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.316 -5.666 2.392 1.00 0.00 H new ATOM 0 HG SER A 54 3.185 -7.434 3.622 1.00 0.00 H new ATOM 748 N ASN A 55 3.851 -3.465 -0.155 1.00 0.00 N ATOM 749 CA ASN A 55 3.148 -2.922 -1.305 1.00 0.00 C ATOM 750 C ASN A 55 1.666 -2.759 -0.961 1.00 0.00 C ATOM 751 O ASN A 55 0.798 -3.108 -1.760 1.00 0.00 O ATOM 752 CB ASN A 55 3.254 -3.860 -2.509 1.00 0.00 C ATOM 753 CG ASN A 55 4.706 -4.274 -2.756 1.00 0.00 C ATOM 754 OD1 ASN A 55 5.450 -3.625 -3.472 1.00 0.00 O ATOM 755 ND2 ASN A 55 5.066 -5.388 -2.124 1.00 0.00 N ATOM 0 H ASN A 55 4.712 -2.975 0.089 1.00 0.00 H new ATOM 0 HA ASN A 55 3.601 -1.963 -1.555 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.643 -4.747 -2.338 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.857 -3.366 -3.396 1.00 0.00 H new ATOM 0 HD21 ASN A 55 6.015 -5.747 -2.224 1.00 0.00 H new ATOM 0 HD22 ASN A 55 4.393 -5.883 -1.539 1.00 0.00 H new ATOM 762 N ALA A 56 1.422 -2.228 0.228 1.00 0.00 N ATOM 763 CA ALA A 56 0.060 -2.014 0.687 1.00 0.00 C ATOM 764 C ALA A 56 -0.599 -0.933 -0.171 1.00 0.00 C ATOM 765 O ALA A 56 -1.818 -0.771 -0.144 1.00 0.00 O ATOM 766 CB ALA A 56 0.073 -1.652 2.173 1.00 0.00 C ATOM 0 H ALA A 56 2.145 -1.940 0.888 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.529 -2.925 0.579 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.949 -1.491 2.517 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.524 -2.465 2.742 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.653 -0.741 2.320 1.00 0.00 H new ATOM 772 N GLY A 57 0.236 -0.221 -0.914 1.00 0.00 N ATOM 773 CA GLY A 57 -0.251 0.841 -1.779 1.00 0.00 C ATOM 774 C GLY A 57 0.881 1.794 -2.167 1.00 0.00 C ATOM 775 O GLY A 57 1.908 1.851 -1.492 1.00 0.00 O ATOM 0 H GLY A 57 1.246 -0.359 -0.935 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.692 0.410 -2.678 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.040 1.396 -1.271 1.00 0.00 H new ATOM 779 N VAL A 58 0.655 2.519 -3.253 1.00 0.00 N ATOM 780 CA VAL A 58 1.643 3.467 -3.739 1.00 0.00 C ATOM 781 C VAL A 58 1.961 4.477 -2.634 1.00 0.00 C ATOM 782 O VAL A 58 3.127 4.752 -2.356 1.00 0.00 O ATOM 783 CB VAL A 58 1.146 4.126 -5.027 1.00 0.00 C ATOM 784 CG1 VAL A 58 2.124 5.202 -5.504 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.904 3.082 -6.119 1.00 0.00 C ATOM 0 H VAL A 58 -0.198 2.469 -3.810 1.00 0.00 H new ATOM 0 HA VAL A 58 2.573 2.956 -3.989 1.00 0.00 H new ATOM 0 HB VAL A 58 0.194 4.610 -4.810 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.748 5.655 -6.421 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.225 5.968 -4.736 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.097 4.750 -5.696 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.551 3.577 -7.024 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.835 2.556 -6.332 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.153 2.368 -5.780 1.00 0.00 H new ATOM 795 N GLU A 59 0.903 5.002 -2.034 1.00 0.00 N ATOM 796 CA GLU A 59 1.054 5.976 -0.967 1.00 0.00 C ATOM 797 C GLU A 59 1.973 5.426 0.127 1.00 0.00 C ATOM 798 O GLU A 59 2.859 6.129 0.610 1.00 0.00 O ATOM 799 CB GLU A 59 -0.306 6.374 -0.391 1.00 0.00 C ATOM 800 CG GLU A 59 -0.691 5.470 0.782 1.00 0.00 C ATOM 801 CD GLU A 59 -2.063 5.853 1.342 1.00 0.00 C ATOM 802 OE1 GLU A 59 -3.065 5.429 0.728 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.077 6.561 2.372 1.00 0.00 O ATOM 0 H GLU A 59 -0.063 4.771 -2.267 1.00 0.00 H new ATOM 0 HA GLU A 59 1.512 6.873 -1.383 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.275 7.412 -0.060 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.067 6.310 -1.169 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.705 4.430 0.455 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.061 5.547 1.567 1.00 0.00 H new ATOM 810 N GLU A 60 1.729 4.174 0.485 1.00 0.00 N ATOM 811 CA GLU A 60 2.523 3.522 1.512 1.00 0.00 C ATOM 812 C GLU A 60 3.982 3.408 1.064 1.00 0.00 C ATOM 813 O GLU A 60 4.891 3.802 1.792 1.00 0.00 O ATOM 814 CB GLU A 60 1.948 2.147 1.860 1.00 0.00 C ATOM 815 CG GLU A 60 1.057 2.224 3.102 1.00 0.00 C ATOM 816 CD GLU A 60 1.498 1.207 4.156 1.00 0.00 C ATOM 817 OE1 GLU A 60 2.681 1.276 4.552 1.00 0.00 O ATOM 818 OE2 GLU A 60 0.641 0.383 4.543 1.00 0.00 O ATOM 0 H GLU A 60 0.993 3.594 0.082 1.00 0.00 H new ATOM 0 HA GLU A 60 2.487 4.134 2.413 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.371 1.766 1.017 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.761 1.442 2.034 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.098 3.229 3.522 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.020 2.037 2.822 1.00 0.00 H new ATOM 825 N ALA A 61 4.159 2.868 -0.133 1.00 0.00 N ATOM 826 CA ALA A 61 5.491 2.698 -0.687 1.00 0.00 C ATOM 827 C ALA A 61 6.230 4.037 -0.648 1.00 0.00 C ATOM 828 O ALA A 61 7.307 4.139 -0.062 1.00 0.00 O ATOM 829 CB ALA A 61 5.386 2.131 -2.104 1.00 0.00 C ATOM 0 H ALA A 61 3.402 2.543 -0.734 1.00 0.00 H new ATOM 0 HA ALA A 61 6.066 1.987 -0.093 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.385 2.003 -2.520 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.880 1.166 -2.073 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.818 2.819 -2.730 1.00 0.00 H new ATOM 835 N MET A 62 5.622 5.031 -1.278 1.00 0.00 N ATOM 836 CA MET A 62 6.209 6.359 -1.323 1.00 0.00 C ATOM 837 C MET A 62 6.511 6.873 0.086 1.00 0.00 C ATOM 838 O MET A 62 7.636 7.277 0.376 1.00 0.00 O ATOM 839 CB MET A 62 5.245 7.321 -2.021 1.00 0.00 C ATOM 840 CG MET A 62 6.004 8.316 -2.901 1.00 0.00 C ATOM 841 SD MET A 62 4.905 9.615 -3.440 1.00 0.00 S ATOM 842 CE MET A 62 5.268 10.857 -2.210 1.00 0.00 C ATOM 0 H MET A 62 4.728 4.943 -1.762 1.00 0.00 H new ATOM 0 HA MET A 62 7.145 6.303 -1.878 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.539 6.756 -2.630 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.661 7.861 -1.276 1.00 0.00 H new ATOM 0 HG2 MET A 62 6.839 8.742 -2.345 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.425 7.802 -3.765 1.00 0.00 H new ATOM 0 HE1 MET A 62 4.347 11.364 -1.922 1.00 0.00 H new ATOM 0 HE2 MET A 62 5.710 10.383 -1.334 1.00 0.00 H new ATOM 0 HE3 MET A 62 5.969 11.583 -2.622 1.00 0.00 H new ATOM 852 N ASN A 63 5.486 6.840 0.926 1.00 0.00 N ATOM 853 CA ASN A 63 5.628 7.297 2.298 1.00 0.00 C ATOM 854 C ASN A 63 6.951 6.783 2.868 1.00 0.00 C ATOM 855 O ASN A 63 7.699 7.537 3.488 1.00 0.00 O ATOM 856 CB ASN A 63 4.495 6.763 3.176 1.00 0.00 C ATOM 857 CG ASN A 63 3.700 7.910 3.804 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.218 8.979 4.081 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.417 7.629 4.012 1.00 0.00 N ATOM 0 H ASN A 63 4.554 6.504 0.683 1.00 0.00 H new ATOM 0 HA ASN A 63 5.599 8.387 2.295 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.830 6.140 2.578 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.907 6.129 3.961 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.802 8.329 4.427 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.048 6.713 3.756 1.00 0.00 H new ATOM 866 N TRP A 64 7.199 5.501 2.639 1.00 0.00 N ATOM 867 CA TRP A 64 8.419 4.877 3.122 1.00 0.00 C ATOM 868 C TRP A 64 9.605 5.601 2.484 1.00 0.00 C ATOM 869 O TRP A 64 10.576 5.929 3.165 1.00 0.00 O ATOM 870 CB TRP A 64 8.414 3.373 2.840 1.00 0.00 C ATOM 871 CG TRP A 64 9.619 2.628 3.418 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.700 1.970 4.583 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.919 2.490 2.807 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.953 1.420 4.766 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.717 1.747 3.652 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.404 2.978 1.581 1.00 0.00 C ATOM 877 CZ2 TRP A 64 13.049 1.424 3.362 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.736 2.647 1.306 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.553 1.900 2.146 1.00 0.00 C ATOM 0 H TRP A 64 6.576 4.878 2.125 1.00 0.00 H new ATOM 0 HA TRP A 64 8.497 4.970 4.205 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.501 2.940 3.249 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.386 3.216 1.762 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.888 1.881 5.289 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.261 0.874 5.571 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.797 3.562 0.905 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.654 0.840 4.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.158 2.997 0.376 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.573 1.688 1.862 1.00 0.00 H new ATOM 890 N LEU A 65 9.489 5.831 1.184 1.00 0.00 N ATOM 891 CA LEU A 65 10.540 6.510 0.447 1.00 0.00 C ATOM 892 C LEU A 65 10.794 7.882 1.076 1.00 0.00 C ATOM 893 O LEU A 65 11.940 8.310 1.198 1.00 0.00 O ATOM 894 CB LEU A 65 10.196 6.571 -1.043 1.00 0.00 C ATOM 895 CG LEU A 65 10.507 5.313 -1.855 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.383 5.008 -2.847 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.866 5.430 -2.548 1.00 0.00 C ATOM 0 H LEU A 65 8.682 5.559 0.622 1.00 0.00 H new ATOM 0 HA LEU A 65 11.473 5.951 0.513 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.133 6.789 -1.141 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.736 7.408 -1.486 1.00 0.00 H new ATOM 0 HG LEU A 65 10.567 4.469 -1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.630 4.109 -3.411 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.451 4.851 -2.304 1.00 0.00 H new ATOM 0 HD13 LEU A 65 9.266 5.846 -3.534 1.00 0.00 H new ATOM 0 HD21 LEU A 65 12.063 4.522 -3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.859 6.287 -3.221 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.646 5.564 -1.799 1.00 0.00 H new ATOM 909 N LEU A 66 9.705 8.532 1.459 1.00 0.00 N ATOM 910 CA LEU A 66 9.795 9.846 2.073 1.00 0.00 C ATOM 911 C LEU A 66 10.443 9.716 3.453 1.00 0.00 C ATOM 912 O LEU A 66 10.770 10.719 4.086 1.00 0.00 O ATOM 913 CB LEU A 66 8.422 10.521 2.099 1.00 0.00 C ATOM 914 CG LEU A 66 7.632 10.484 0.790 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.263 11.148 0.957 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.435 11.107 -0.354 1.00 0.00 C ATOM 0 H LEU A 66 8.756 8.173 1.356 1.00 0.00 H new ATOM 0 HA LEU A 66 10.435 10.500 1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.821 10.048 2.876 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.557 11.563 2.390 1.00 0.00 H new ATOM 0 HG LEU A 66 7.455 9.441 0.528 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.722 11.108 0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.694 10.621 1.723 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.397 12.188 1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.850 11.068 -1.273 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.665 12.145 -0.114 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.363 10.553 -0.491 1.00 0.00 H new ATOM 928 N SER A 67 10.610 8.473 3.878 1.00 0.00 N ATOM 929 CA SER A 67 11.214 8.199 5.171 1.00 0.00 C ATOM 930 C SER A 67 12.563 7.504 4.982 1.00 0.00 C ATOM 931 O SER A 67 13.398 7.505 5.886 1.00 0.00 O ATOM 932 CB SER A 67 10.291 7.341 6.039 1.00 0.00 C ATOM 933 OG SER A 67 10.585 7.475 7.426 1.00 0.00 O ATOM 0 H SER A 67 10.338 7.644 3.350 1.00 0.00 H new ATOM 0 HA SER A 67 11.371 9.148 5.683 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.255 7.627 5.859 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.388 6.295 5.747 1.00 0.00 H new ATOM 0 HG SER A 67 9.973 6.913 7.946 1.00 0.00 H new ATOM 939 N HIS A 68 12.735 6.926 3.803 1.00 0.00 N ATOM 940 CA HIS A 68 13.969 6.228 3.484 1.00 0.00 C ATOM 941 C HIS A 68 14.639 6.893 2.280 1.00 0.00 C ATOM 942 O HIS A 68 15.454 6.274 1.598 1.00 0.00 O ATOM 943 CB HIS A 68 13.709 4.736 3.268 1.00 0.00 C ATOM 944 CG HIS A 68 13.384 3.980 4.534 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.237 3.042 5.088 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.291 4.033 5.348 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.673 2.558 6.185 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.466 3.174 6.344 1.00 0.00 N ATOM 0 H HIS A 68 12.040 6.927 3.056 1.00 0.00 H new ATOM 0 HA HIS A 68 14.659 6.300 4.325 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.884 4.619 2.565 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.588 4.288 2.805 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.428 4.667 5.206 1.00 0.00 H new ATOM 0 HE1 HIS A 68 14.094 1.808 6.838 1.00 0.00 H new ATOM 0 HE2 HIS A 68 11.807 3.002 7.103 1.00 0.00 H new ATOM 956 N MET A 69 14.270 8.146 2.056 1.00 0.00 N ATOM 957 CA MET A 69 14.824 8.902 0.946 1.00 0.00 C ATOM 958 C MET A 69 16.277 9.296 1.222 1.00 0.00 C ATOM 959 O MET A 69 17.138 9.151 0.356 1.00 0.00 O ATOM 960 CB MET A 69 13.988 10.163 0.719 1.00 0.00 C ATOM 961 CG MET A 69 13.238 10.091 -0.613 1.00 0.00 C ATOM 962 SD MET A 69 14.360 10.413 -1.964 1.00 0.00 S ATOM 963 CE MET A 69 13.502 9.575 -3.286 1.00 0.00 C ATOM 0 H MET A 69 13.594 8.656 2.625 1.00 0.00 H new ATOM 0 HA MET A 69 14.800 8.274 0.055 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.276 10.283 1.535 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.636 11.040 0.729 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.785 9.107 -0.732 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.426 10.818 -0.622 1.00 0.00 H new ATOM 0 HE1 MET A 69 14.191 9.397 -4.111 1.00 0.00 H new ATOM 0 HE2 MET A 69 13.116 8.622 -2.923 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.674 10.194 -3.632 1.00 0.00 H new ATOM 973 N ASP A 70 16.504 9.786 2.432 1.00 0.00 N ATOM 974 CA ASP A 70 17.837 10.201 2.833 1.00 0.00 C ATOM 975 C ASP A 70 18.426 9.160 3.788 1.00 0.00 C ATOM 976 O ASP A 70 18.861 9.497 4.888 1.00 0.00 O ATOM 977 CB ASP A 70 17.799 11.545 3.564 1.00 0.00 C ATOM 978 CG ASP A 70 17.131 12.683 2.790 1.00 0.00 C ATOM 979 OD1 ASP A 70 17.729 13.108 1.778 1.00 0.00 O ATOM 980 OD2 ASP A 70 16.038 13.102 3.228 1.00 0.00 O ATOM 0 H ASP A 70 15.787 9.905 3.148 1.00 0.00 H new ATOM 0 HA ASP A 70 18.445 10.297 1.933 1.00 0.00 H new ATOM 0 HB2 ASP A 70 17.274 11.412 4.510 1.00 0.00 H new ATOM 0 HB3 ASP A 70 18.820 11.840 3.805 1.00 0.00 H new ATOM 985 N ASP A 71 18.419 7.916 3.333 1.00 0.00 N ATOM 986 CA ASP A 71 18.946 6.823 4.133 1.00 0.00 C ATOM 987 C ASP A 71 20.054 6.114 3.351 1.00 0.00 C ATOM 988 O ASP A 71 20.071 6.148 2.122 1.00 0.00 O ATOM 989 CB ASP A 71 17.857 5.796 4.448 1.00 0.00 C ATOM 990 CG ASP A 71 17.246 5.910 5.846 1.00 0.00 C ATOM 991 OD1 ASP A 71 17.349 7.015 6.422 1.00 0.00 O ATOM 992 OD2 ASP A 71 16.690 4.890 6.307 1.00 0.00 O ATOM 0 H ASP A 71 18.057 7.640 2.420 1.00 0.00 H new ATOM 0 HA ASP A 71 19.328 7.240 5.065 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.061 5.895 3.711 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.276 4.797 4.331 1.00 0.00 H new ATOM 997 N PRO A 72 20.975 5.470 4.117 1.00 0.00 N ATOM 998 CA PRO A 72 22.084 4.753 3.510 1.00 0.00 C ATOM 999 C PRO A 72 21.614 3.430 2.902 1.00 0.00 C ATOM 1000 O PRO A 72 22.217 2.929 1.955 1.00 0.00 O ATOM 1001 CB PRO A 72 23.093 4.567 4.631 1.00 0.00 C ATOM 1002 CG PRO A 72 22.321 4.770 5.925 1.00 0.00 C ATOM 1003 CD PRO A 72 20.986 5.408 5.576 1.00 0.00 C ATOM 0 HA PRO A 72 22.531 5.296 2.677 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.539 3.573 4.594 1.00 0.00 H new ATOM 0 HB3 PRO A 72 23.908 5.285 4.546 1.00 0.00 H new ATOM 0 HG2 PRO A 72 22.168 3.817 6.432 1.00 0.00 H new ATOM 0 HG3 PRO A 72 22.882 5.408 6.608 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.153 4.815 5.953 1.00 0.00 H new ATOM 0 HD3 PRO A 72 20.895 6.401 6.015 1.00 0.00 H new ATOM 1011 N ASP A 73 20.541 2.902 3.473 1.00 0.00 N ATOM 1012 CA ASP A 73 19.983 1.647 2.999 1.00 0.00 C ATOM 1013 C ASP A 73 19.375 1.855 1.611 1.00 0.00 C ATOM 1014 O ASP A 73 19.489 0.991 0.743 1.00 0.00 O ATOM 1015 CB ASP A 73 18.876 1.150 3.930 1.00 0.00 C ATOM 1016 CG ASP A 73 19.160 1.323 5.424 1.00 0.00 C ATOM 1017 OD1 ASP A 73 20.360 1.350 5.773 1.00 0.00 O ATOM 1018 OD2 ASP A 73 18.171 1.425 6.181 1.00 0.00 O ATOM 0 H ASP A 73 20.044 3.320 4.259 1.00 0.00 H new ATOM 0 HA ASP A 73 20.787 0.911 2.969 1.00 0.00 H new ATOM 0 HB2 ASP A 73 17.954 1.678 3.687 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.700 0.093 3.729 1.00 0.00 H new ATOM 1023 N ILE A 74 18.742 3.007 1.444 1.00 0.00 N ATOM 1024 CA ILE A 74 18.116 3.340 0.176 1.00 0.00 C ATOM 1025 C ILE A 74 19.077 3.004 -0.967 1.00 0.00 C ATOM 1026 O ILE A 74 18.644 2.700 -2.077 1.00 0.00 O ATOM 1027 CB ILE A 74 17.647 4.797 0.176 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.361 4.959 -0.637 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.756 5.730 -0.314 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.197 4.219 0.026 1.00 0.00 C ATOM 0 H ILE A 74 18.649 3.721 2.166 1.00 0.00 H new ATOM 0 HA ILE A 74 17.219 2.740 0.026 1.00 0.00 H new ATOM 0 HB ILE A 74 17.417 5.082 1.203 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.117 6.017 -0.732 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.513 4.575 -1.646 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.397 6.759 -0.304 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.622 5.642 0.342 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.041 5.455 -1.330 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.295 4.350 -0.572 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.434 3.157 0.097 1.00 0.00 H new ATOM 0 HD13 ILE A 74 15.032 4.622 1.025 1.00 0.00 H new ATOM 1042 N ASP A 75 20.363 3.070 -0.654 1.00 0.00 N ATOM 1043 CA ASP A 75 21.389 2.776 -1.641 1.00 0.00 C ATOM 1044 C ASP A 75 21.685 1.275 -1.630 1.00 0.00 C ATOM 1045 O ASP A 75 21.912 0.676 -2.680 1.00 0.00 O ATOM 1046 CB ASP A 75 22.688 3.517 -1.322 1.00 0.00 C ATOM 1047 CG ASP A 75 22.553 5.036 -1.200 1.00 0.00 C ATOM 1048 OD1 ASP A 75 21.730 5.595 -1.956 1.00 0.00 O ATOM 1049 OD2 ASP A 75 23.276 5.604 -0.353 1.00 0.00 O ATOM 0 H ASP A 75 20.718 3.323 0.268 1.00 0.00 H new ATOM 0 HA ASP A 75 21.022 3.097 -2.616 1.00 0.00 H new ATOM 0 HB2 ASP A 75 23.091 3.127 -0.387 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.417 3.294 -2.101 1.00 0.00 H new ATOM 1054 N ALA A 76 21.674 0.711 -0.431 1.00 0.00 N ATOM 1055 CA ALA A 76 21.939 -0.709 -0.270 1.00 0.00 C ATOM 1056 C ALA A 76 21.078 -1.500 -1.257 1.00 0.00 C ATOM 1057 O ALA A 76 19.938 -1.126 -1.529 1.00 0.00 O ATOM 1058 CB ALA A 76 21.682 -1.114 1.183 1.00 0.00 C ATOM 0 H ALA A 76 21.486 1.211 0.438 1.00 0.00 H new ATOM 0 HA ALA A 76 22.983 -0.932 -0.491 1.00 0.00 H new ATOM 0 HB1 ALA A 76 21.881 -2.179 1.304 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.339 -0.545 1.841 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.643 -0.907 1.440 1.00 0.00 H new ATOM 1064 N PRO A 77 21.671 -2.606 -1.779 1.00 0.00 N ATOM 1065 CA PRO A 77 20.971 -3.452 -2.730 1.00 0.00 C ATOM 1066 C PRO A 77 19.915 -4.308 -2.028 1.00 0.00 C ATOM 1067 O PRO A 77 20.065 -4.648 -0.855 1.00 0.00 O ATOM 1068 CB PRO A 77 22.059 -4.279 -3.396 1.00 0.00 C ATOM 1069 CG PRO A 77 23.265 -4.202 -2.474 1.00 0.00 C ATOM 1070 CD PRO A 77 23.020 -3.079 -1.480 1.00 0.00 C ATOM 0 HA PRO A 77 20.414 -2.880 -3.472 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.737 -5.311 -3.532 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.298 -3.887 -4.385 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.408 -5.149 -1.953 1.00 0.00 H new ATOM 0 HG3 PRO A 77 24.173 -4.013 -3.047 1.00 0.00 H new ATOM 0 HD2 PRO A 77 23.096 -3.436 -0.453 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.754 -2.281 -1.595 1.00 0.00 H new ATOM 1078 N ILE A 78 18.870 -4.632 -2.775 1.00 0.00 N ATOM 1079 CA ILE A 78 17.789 -5.442 -2.239 1.00 0.00 C ATOM 1080 C ILE A 78 18.288 -6.872 -2.022 1.00 0.00 C ATOM 1081 O ILE A 78 18.230 -7.391 -0.909 1.00 0.00 O ATOM 1082 CB ILE A 78 16.554 -5.351 -3.138 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.888 -3.979 -3.018 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.577 -6.490 -2.844 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.876 -3.760 -4.144 1.00 0.00 C ATOM 0 H ILE A 78 18.749 -4.348 -3.747 1.00 0.00 H new ATOM 0 HA ILE A 78 17.475 -5.063 -1.267 1.00 0.00 H new ATOM 0 HB ILE A 78 16.876 -5.463 -4.173 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.387 -3.897 -2.053 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.648 -3.198 -3.050 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.708 -6.402 -3.496 1.00 0.00 H new ATOM 0 HG22 ILE A 78 16.069 -7.446 -3.022 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.256 -6.435 -1.804 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.417 -2.777 -4.035 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.384 -3.818 -5.106 1.00 0.00 H new ATOM 0 HD13 ILE A 78 14.104 -4.528 -4.094 1.00 0.00 H new