USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 369 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 43 CYS SG : rot 21:sc= 0.305 USER MOD Set 1.2: A 45 HIS :FLIP no HE2:sc= -1.69 F(o=-6.8!,f=-1.6) USER MOD Set 1.3: A 59 CYS SG : rot 56:sc= 0.88 USER MOD Set 1.4: A 62 CYS SG : rot 170:sc= -1.11 USER MOD Set 2.1: A 28 CYS SG : rot 128:sc= 1.08 USER MOD Set 2.2: A 31 CYS SG : rot -53:sc= 1.13 USER MOD Set 2.3: A 49 CYS SG : rot -125:sc= -1.45 USER MOD Set 2.4: A 52 CYS SG : rot 149:sc= 0.509 USER MOD Set 3.1: A 29 LYS NZ :NH3+ -143:sc= 0 (180deg=0) USER MOD Set 3.2: A 61 MET CE :methyl -154:sc= -0.159 (180deg=0) USER MOD Single : A 32 MET CE :methyl 154:sc= -0.291 (180deg=-1.12) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 THR OG1 : rot -133:sc= 0.223! USER MOD Single : A 50 LYS NZ :NH3+ 149:sc= -0.0517 (180deg=-1.33!) USER MOD Single : A 51 GLN : amide:sc= -0.721 K(o=-0.72,f=-1.3!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 46:sc= 0.0864 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -160:sc= -0.0543 (180deg=-0.469) USER MOD Single : A 70 GLN :FLIP amide:sc= -1.63! C(o=-2.6!,f=-1.6!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 -0.265 -1.855 5.696 1.00 0.00 N ATOM 397 CA LEU A 27 -0.378 -0.411 5.518 1.00 0.00 C ATOM 398 C LEU A 27 0.532 0.330 6.491 1.00 0.00 C ATOM 399 O LEU A 27 1.288 -0.285 7.244 1.00 0.00 O ATOM 400 CB LEU A 27 -1.828 0.035 5.717 1.00 0.00 C ATOM 401 CG LEU A 27 -2.381 -0.096 7.137 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.699 -1.239 7.873 1.00 0.00 C ATOM 403 CD2 LEU A 27 -2.207 1.210 7.899 1.00 0.00 C ATOM 0 HA LEU A 27 -0.066 -0.169 4.502 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.912 1.078 5.411 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.461 -0.546 5.047 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.446 -0.318 7.072 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.106 -1.316 8.881 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.875 -2.172 7.338 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.627 -1.048 7.928 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.606 1.099 8.907 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.148 1.461 7.953 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.743 2.007 7.383 1.00 0.00 H new ATOM 415 N CYS A 28 0.455 1.657 6.472 1.00 0.00 N ATOM 416 CA CYS A 28 1.270 2.484 7.353 1.00 0.00 C ATOM 417 C CYS A 28 1.250 1.943 8.779 1.00 0.00 C ATOM 418 O CYS A 28 0.408 1.116 9.130 1.00 0.00 O ATOM 419 CB CYS A 28 0.769 3.930 7.337 1.00 0.00 C ATOM 420 SG CYS A 28 1.918 5.122 8.097 1.00 0.00 S ATOM 0 H CYS A 28 -0.164 2.182 5.855 1.00 0.00 H new ATOM 0 HA CYS A 28 2.297 2.458 6.988 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.583 4.228 6.305 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.186 3.978 7.860 1.00 0.00 H new ATOM 0 HG CYS A 28 2.135 6.103 7.272 1.00 0.00 H new ATOM 425 N LYS A 29 2.184 2.415 9.598 1.00 0.00 N ATOM 426 CA LYS A 29 2.275 1.981 10.987 1.00 0.00 C ATOM 427 C LYS A 29 2.295 3.179 11.931 1.00 0.00 C ATOM 428 O LYS A 29 1.875 3.079 13.084 1.00 0.00 O ATOM 429 CB LYS A 29 3.530 1.131 11.197 1.00 0.00 C ATOM 430 CG LYS A 29 3.631 -0.049 10.246 1.00 0.00 C ATOM 431 CD LYS A 29 4.340 -1.227 10.893 1.00 0.00 C ATOM 432 CE LYS A 29 5.736 -0.848 11.363 1.00 0.00 C ATOM 433 NZ LYS A 29 6.341 -1.908 12.217 1.00 0.00 N ATOM 0 H LYS A 29 2.889 3.099 9.323 1.00 0.00 H new ATOM 0 HA LYS A 29 1.395 1.379 11.211 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.411 1.762 11.075 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.542 0.762 12.223 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.632 -0.352 9.933 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.169 0.252 9.347 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.755 -1.585 11.740 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.406 -2.049 10.181 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.375 -0.670 10.498 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.690 0.086 11.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.898 -1.466 12.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.587 -2.490 12.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.961 -2.509 11.637 1.00 0.00 H new ATOM 447 N ILE A 30 2.786 4.309 11.435 1.00 0.00 N ATOM 448 CA ILE A 30 2.859 5.526 12.234 1.00 0.00 C ATOM 449 C ILE A 30 1.474 6.130 12.442 1.00 0.00 C ATOM 450 O ILE A 30 1.045 6.351 13.575 1.00 0.00 O ATOM 451 CB ILE A 30 3.771 6.578 11.576 1.00 0.00 C ATOM 452 CG1 ILE A 30 5.239 6.168 11.712 1.00 0.00 C ATOM 453 CG2 ILE A 30 3.538 7.946 12.199 1.00 0.00 C ATOM 454 CD1 ILE A 30 5.710 5.235 10.618 1.00 0.00 C ATOM 0 H ILE A 30 3.139 4.407 10.483 1.00 0.00 H new ATOM 0 HA ILE A 30 3.280 5.245 13.199 1.00 0.00 H new ATOM 0 HB ILE A 30 3.526 6.637 10.516 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.860 7.064 11.707 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.385 5.685 12.678 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.190 8.678 11.723 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.498 8.239 12.056 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.759 7.902 13.266 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.759 4.987 10.778 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.114 4.323 10.636 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.597 5.723 9.650 1.00 0.00 H new ATOM 466 N CYS A 31 0.777 6.394 11.342 1.00 0.00 N ATOM 467 CA CYS A 31 -0.560 6.971 11.403 1.00 0.00 C ATOM 468 C CYS A 31 -1.626 5.889 11.252 1.00 0.00 C ATOM 469 O CYS A 31 -2.744 6.033 11.746 1.00 0.00 O ATOM 470 CB CYS A 31 -0.732 8.028 10.310 1.00 0.00 C ATOM 471 SG CYS A 31 -0.914 7.341 8.633 1.00 0.00 S ATOM 0 H CYS A 31 1.117 6.217 10.397 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.682 7.443 12.378 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.609 8.634 10.540 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.130 8.695 10.326 1.00 0.00 H new ATOM 0 HG CYS A 31 0.077 6.537 8.384 1.00 0.00 H new ATOM 476 N MET A 32 -1.271 4.807 10.567 1.00 0.00 N ATOM 477 CA MET A 32 -2.197 3.701 10.353 1.00 0.00 C ATOM 478 C MET A 32 -3.519 4.202 9.780 1.00 0.00 C ATOM 479 O MET A 32 -4.592 3.761 10.193 1.00 0.00 O ATOM 480 CB MET A 32 -2.446 2.955 11.665 1.00 0.00 C ATOM 481 CG MET A 32 -1.290 2.060 12.084 1.00 0.00 C ATOM 482 SD MET A 32 -1.830 0.633 13.045 1.00 0.00 S ATOM 483 CE MET A 32 -2.820 -0.237 11.831 1.00 0.00 C ATOM 0 H MET A 32 -0.349 4.673 10.151 1.00 0.00 H new ATOM 0 HA MET A 32 -1.746 3.016 9.634 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.638 3.681 12.455 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.346 2.349 11.564 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.761 1.716 11.195 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.580 2.642 12.672 1.00 0.00 H new ATOM 0 HE1 MET A 32 -2.840 -1.300 12.072 1.00 0.00 H new ATOM 0 HE2 MET A 32 -3.836 0.157 11.841 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.387 -0.098 10.841 1.00 0.00 H new ATOM 493 N ASP A 33 -3.435 5.125 8.828 1.00 0.00 N ATOM 494 CA ASP A 33 -4.625 5.684 8.199 1.00 0.00 C ATOM 495 C ASP A 33 -4.607 5.445 6.692 1.00 0.00 C ATOM 496 O ASP A 33 -5.611 5.042 6.106 1.00 0.00 O ATOM 497 CB ASP A 33 -4.724 7.183 8.488 1.00 0.00 C ATOM 498 CG ASP A 33 -5.498 7.478 9.758 1.00 0.00 C ATOM 499 OD1 ASP A 33 -6.743 7.383 9.729 1.00 0.00 O ATOM 500 OD2 ASP A 33 -4.859 7.804 10.780 1.00 0.00 O ATOM 0 H ASP A 33 -2.555 5.502 8.475 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.497 5.182 8.618 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.721 7.601 8.572 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.207 7.681 7.647 1.00 0.00 H new ATOM 505 N ARG A 34 -3.458 5.696 6.072 1.00 0.00 N ATOM 506 CA ARG A 34 -3.310 5.509 4.634 1.00 0.00 C ATOM 507 C ARG A 34 -2.555 4.219 4.328 1.00 0.00 C ATOM 508 O ARG A 34 -2.230 3.449 5.231 1.00 0.00 O ATOM 509 CB ARG A 34 -2.576 6.701 4.017 1.00 0.00 C ATOM 510 CG ARG A 34 -3.255 8.036 4.277 1.00 0.00 C ATOM 511 CD ARG A 34 -2.628 9.150 3.453 1.00 0.00 C ATOM 512 NE ARG A 34 -3.203 9.228 2.113 1.00 0.00 N ATOM 513 CZ ARG A 34 -2.726 8.561 1.068 1.00 0.00 C ATOM 514 NH1 ARG A 34 -1.671 7.770 1.208 1.00 0.00 N ATOM 515 NH2 ARG A 34 -3.303 8.685 -0.120 1.00 0.00 N ATOM 0 H ARG A 34 -2.617 6.029 6.543 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.306 5.438 4.197 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.561 6.736 4.413 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.493 6.549 2.941 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.316 7.958 4.038 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.184 8.281 5.337 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.769 10.102 3.964 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.553 8.984 3.377 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.016 9.828 1.972 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.224 7.673 2.120 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.307 7.259 0.404 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.114 9.293 -0.232 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.936 8.172 -0.921 1.00 0.00 H new ATOM 529 N ASN A 35 -2.279 3.990 3.048 1.00 0.00 N ATOM 530 CA ASN A 35 -1.563 2.793 2.623 1.00 0.00 C ATOM 531 C ASN A 35 -0.111 3.118 2.288 1.00 0.00 C ATOM 532 O ASN A 35 0.200 4.218 1.831 1.00 0.00 O ATOM 533 CB ASN A 35 -2.251 2.167 1.408 1.00 0.00 C ATOM 534 CG ASN A 35 -3.469 1.349 1.790 1.00 0.00 C ATOM 535 OD1 ASN A 35 -3.354 0.182 2.167 1.00 0.00 O ATOM 536 ND2 ASN A 35 -4.645 1.958 1.695 1.00 0.00 N ATOM 0 H ASN A 35 -2.540 4.618 2.288 1.00 0.00 H new ATOM 0 HA ASN A 35 -1.576 2.080 3.447 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.549 2.955 0.717 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.541 1.531 0.880 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.500 1.458 1.939 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.694 2.926 1.378 1.00 0.00 H new ATOM 543 N ILE A 36 0.773 2.153 2.516 1.00 0.00 N ATOM 544 CA ILE A 36 2.192 2.336 2.237 1.00 0.00 C ATOM 545 C ILE A 36 2.470 2.277 0.739 1.00 0.00 C ATOM 546 O ILE A 36 2.333 1.226 0.113 1.00 0.00 O ATOM 547 CB ILE A 36 3.048 1.271 2.949 1.00 0.00 C ATOM 548 CG1 ILE A 36 2.426 -0.116 2.771 1.00 0.00 C ATOM 549 CG2 ILE A 36 3.193 1.608 4.425 1.00 0.00 C ATOM 550 CD1 ILE A 36 3.444 -1.234 2.734 1.00 0.00 C ATOM 0 H ILE A 36 0.532 1.236 2.893 1.00 0.00 H new ATOM 0 HA ILE A 36 2.463 3.321 2.616 1.00 0.00 H new ATOM 0 HB ILE A 36 4.041 1.264 2.500 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.727 -0.299 3.587 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.849 -0.131 1.847 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.800 0.846 4.914 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.675 2.580 4.531 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.207 1.640 4.889 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.932 -2.188 2.606 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.129 -1.075 1.901 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.005 -1.246 3.668 1.00 0.00 H new ATOM 562 N ALA A 37 2.862 3.412 0.170 1.00 0.00 N ATOM 563 CA ALA A 37 3.163 3.489 -1.254 1.00 0.00 C ATOM 564 C ALA A 37 4.492 4.196 -1.497 1.00 0.00 C ATOM 565 O ALA A 37 4.733 4.730 -2.579 1.00 0.00 O ATOM 566 CB ALA A 37 2.041 4.203 -1.992 1.00 0.00 C ATOM 0 H ALA A 37 2.979 4.291 0.674 1.00 0.00 H new ATOM 0 HA ALA A 37 3.247 2.472 -1.638 1.00 0.00 H new ATOM 0 HB1 ALA A 37 2.279 4.254 -3.055 1.00 0.00 H new ATOM 0 HB2 ALA A 37 1.109 3.655 -1.854 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.930 5.213 -1.597 1.00 0.00 H new ATOM 572 N ILE A 38 5.351 4.195 -0.483 1.00 0.00 N ATOM 573 CA ILE A 38 6.656 4.836 -0.587 1.00 0.00 C ATOM 574 C ILE A 38 7.704 4.085 0.226 1.00 0.00 C ATOM 575 O ILE A 38 7.393 3.477 1.250 1.00 0.00 O ATOM 576 CB ILE A 38 6.604 6.300 -0.110 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.661 7.115 -0.997 1.00 0.00 C ATOM 578 CG2 ILE A 38 7.999 6.907 -0.112 1.00 0.00 C ATOM 579 CD1 ILE A 38 6.212 7.381 -2.380 1.00 0.00 C ATOM 0 H ILE A 38 5.167 3.757 0.420 1.00 0.00 H new ATOM 0 HA ILE A 38 6.934 4.815 -1.641 1.00 0.00 H new ATOM 0 HB ILE A 38 6.221 6.321 0.910 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.713 6.585 -1.088 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.449 8.067 -0.510 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.946 7.941 0.227 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.644 6.338 0.557 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.407 6.877 -1.122 1.00 0.00 H new ATOM 0 HD11 ILE A 38 5.491 7.963 -2.953 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.145 7.938 -2.299 1.00 0.00 H new ATOM 0 HD13 ILE A 38 6.398 6.434 -2.886 1.00 0.00 H new ATOM 591 N VAL A 39 8.950 4.132 -0.236 1.00 0.00 N ATOM 592 CA VAL A 39 10.046 3.458 0.449 1.00 0.00 C ATOM 593 C VAL A 39 11.198 4.419 0.720 1.00 0.00 C ATOM 594 O VAL A 39 11.140 5.593 0.354 1.00 0.00 O ATOM 595 CB VAL A 39 10.570 2.263 -0.369 1.00 0.00 C ATOM 596 CG1 VAL A 39 9.414 1.489 -0.984 1.00 0.00 C ATOM 597 CG2 VAL A 39 11.537 2.737 -1.444 1.00 0.00 C ATOM 0 H VAL A 39 9.225 4.630 -1.082 1.00 0.00 H new ATOM 0 HA VAL A 39 9.650 3.093 1.397 1.00 0.00 H new ATOM 0 HB VAL A 39 11.108 1.593 0.302 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.804 0.648 -1.558 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.763 1.117 -0.193 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.846 2.146 -1.643 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.898 1.880 -2.013 1.00 0.00 H new ATOM 0 HG22 VAL A 39 11.026 3.428 -2.114 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.381 3.243 -0.976 1.00 0.00 H new ATOM 607 N PHE A 40 12.245 3.912 1.362 1.00 0.00 N ATOM 608 CA PHE A 40 13.412 4.726 1.683 1.00 0.00 C ATOM 609 C PHE A 40 14.652 4.207 0.959 1.00 0.00 C ATOM 610 O PHE A 40 14.672 3.078 0.469 1.00 0.00 O ATOM 611 CB PHE A 40 13.656 4.734 3.193 1.00 0.00 C ATOM 612 CG PHE A 40 12.443 5.113 3.994 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.738 6.269 3.703 1.00 0.00 C ATOM 614 CD2 PHE A 40 12.007 4.312 5.038 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.622 6.621 4.439 1.00 0.00 C ATOM 616 CE2 PHE A 40 10.892 4.658 5.777 1.00 0.00 C ATOM 617 CZ PHE A 40 10.198 5.814 5.476 1.00 0.00 C ATOM 0 H PHE A 40 12.310 2.942 1.670 1.00 0.00 H new ATOM 0 HA PHE A 40 13.216 5.745 1.349 1.00 0.00 H new ATOM 0 HB2 PHE A 40 13.992 3.745 3.504 1.00 0.00 H new ATOM 0 HB3 PHE A 40 14.463 5.431 3.419 1.00 0.00 H new ATOM 0 HD1 PHE A 40 12.064 6.903 2.892 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.545 3.407 5.277 1.00 0.00 H new ATOM 0 HE1 PHE A 40 10.082 7.526 4.203 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.564 4.026 6.589 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.325 6.086 6.051 1.00 0.00 H new ATOM 627 N VAL A 41 15.685 5.042 0.895 1.00 0.00 N ATOM 628 CA VAL A 41 16.929 4.669 0.232 1.00 0.00 C ATOM 629 C VAL A 41 18.138 5.038 1.085 1.00 0.00 C ATOM 630 O VAL A 41 18.202 6.113 1.682 1.00 0.00 O ATOM 631 CB VAL A 41 17.057 5.349 -1.143 1.00 0.00 C ATOM 632 CG1 VAL A 41 18.515 5.652 -1.456 1.00 0.00 C ATOM 633 CG2 VAL A 41 16.441 4.478 -2.228 1.00 0.00 C ATOM 0 H VAL A 41 15.685 5.981 1.294 1.00 0.00 H new ATOM 0 HA VAL A 41 16.903 3.588 0.093 1.00 0.00 H new ATOM 0 HB VAL A 41 16.513 6.293 -1.113 1.00 0.00 H new ATOM 0 HG11 VAL A 41 18.585 6.132 -2.432 1.00 0.00 H new ATOM 0 HG12 VAL A 41 18.920 6.318 -0.694 1.00 0.00 H new ATOM 0 HG13 VAL A 41 19.085 4.723 -1.467 1.00 0.00 H new ATOM 0 HG21 VAL A 41 16.541 4.974 -3.193 1.00 0.00 H new ATOM 0 HG22 VAL A 41 16.955 3.517 -2.259 1.00 0.00 H new ATOM 0 HG23 VAL A 41 15.385 4.317 -2.010 1.00 0.00 H new ATOM 643 N PRO A 42 19.121 4.127 1.143 1.00 0.00 N ATOM 644 CA PRO A 42 19.054 2.844 0.437 1.00 0.00 C ATOM 645 C PRO A 42 18.014 1.905 1.038 1.00 0.00 C ATOM 646 O PRO A 42 17.144 1.393 0.333 1.00 0.00 O ATOM 647 CB PRO A 42 20.461 2.268 0.615 1.00 0.00 C ATOM 648 CG PRO A 42 20.976 2.903 1.861 1.00 0.00 C ATOM 649 CD PRO A 42 20.372 4.279 1.905 1.00 0.00 C ATOM 0 HA PRO A 42 18.757 2.967 -0.605 1.00 0.00 H new ATOM 0 HB2 PRO A 42 20.436 1.182 0.706 1.00 0.00 H new ATOM 0 HB3 PRO A 42 21.096 2.502 -0.240 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.692 2.324 2.740 1.00 0.00 H new ATOM 0 HG3 PRO A 42 22.065 2.955 1.851 1.00 0.00 H new ATOM 0 HD2 PRO A 42 20.182 4.602 2.929 1.00 0.00 H new ATOM 0 HD3 PRO A 42 21.030 5.021 1.453 1.00 0.00 H new ATOM 657 N CYS A 43 18.109 1.682 2.344 1.00 0.00 N ATOM 658 CA CYS A 43 17.177 0.804 3.041 1.00 0.00 C ATOM 659 C CYS A 43 15.747 1.038 2.561 1.00 0.00 C ATOM 660 O CYS A 43 15.190 2.120 2.741 1.00 0.00 O ATOM 661 CB CYS A 43 17.263 1.030 4.552 1.00 0.00 C ATOM 662 SG CYS A 43 16.478 2.574 5.118 1.00 0.00 S ATOM 0 H CYS A 43 18.823 2.098 2.942 1.00 0.00 H new ATOM 0 HA CYS A 43 17.452 -0.227 2.819 1.00 0.00 H new ATOM 0 HB2 CYS A 43 16.794 0.188 5.062 1.00 0.00 H new ATOM 0 HB3 CYS A 43 18.312 1.038 4.848 1.00 0.00 H new ATOM 0 HG CYS A 43 15.623 2.978 4.226 1.00 0.00 H new ATOM 667 N GLY A 44 15.159 0.015 1.948 1.00 0.00 N ATOM 668 CA GLY A 44 13.801 0.129 1.452 1.00 0.00 C ATOM 669 C GLY A 44 12.776 -0.384 2.444 1.00 0.00 C ATOM 670 O GLY A 44 12.565 -1.591 2.562 1.00 0.00 O ATOM 0 H GLY A 44 15.600 -0.891 1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.588 1.173 1.222 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.710 -0.428 0.520 1.00 0.00 H new ATOM 674 N HIS A 45 12.138 0.536 3.162 1.00 0.00 N ATOM 675 CA HIS A 45 11.130 0.170 4.151 1.00 0.00 C ATOM 676 C HIS A 45 9.814 0.891 3.877 1.00 0.00 C ATOM 677 O HIS A 45 9.704 2.101 4.077 1.00 0.00 O ATOM 678 CB HIS A 45 11.624 0.502 5.560 1.00 0.00 C ATOM 679 CG HIS A 45 12.771 -0.350 6.009 1.00 0.00 C ATOM 680 ND1 HIS A 45 12.799 -1.616 6.488 1.00 0.00 N flip ATOM 681 CD2 HIS A 45 14.080 0.082 5.995 1.00 0.00 C flip ATOM 682 CE1 HIS A 45 14.111 -1.922 6.751 1.00 0.00 C flip ATOM 683 NE2 HIS A 45 14.864 -0.881 6.445 1.00 0.00 N flip ATOM 0 H HIS A 45 12.301 1.539 3.077 1.00 0.00 H new ATOM 0 HA HIS A 45 10.957 -0.904 4.078 1.00 0.00 H new ATOM 0 HB2 HIS A 45 11.925 1.549 5.593 1.00 0.00 H new ATOM 0 HB3 HIS A 45 10.799 0.385 6.262 1.00 0.00 H new ATOM 0 HD1 HIS A 45 11.995 -2.228 6.627 1.00 0.00 H new ATOM 0 HD2 HIS A 45 14.413 1.056 5.667 1.00 0.00 H new ATOM 0 HE1 HIS A 45 14.469 -2.862 7.144 1.00 0.00 H new ATOM 691 N LEU A 46 8.818 0.140 3.419 1.00 0.00 N ATOM 692 CA LEU A 46 7.509 0.707 3.117 1.00 0.00 C ATOM 693 C LEU A 46 6.621 0.718 4.357 1.00 0.00 C ATOM 694 O LEU A 46 5.451 0.338 4.299 1.00 0.00 O ATOM 695 CB LEU A 46 6.832 -0.087 1.998 1.00 0.00 C ATOM 696 CG LEU A 46 7.251 -1.552 1.868 1.00 0.00 C ATOM 697 CD1 LEU A 46 8.631 -1.659 1.238 1.00 0.00 C ATOM 698 CD2 LEU A 46 7.229 -2.236 3.227 1.00 0.00 C ATOM 0 H LEU A 46 8.892 -0.863 3.249 1.00 0.00 H new ATOM 0 HA LEU A 46 7.654 1.736 2.787 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.754 -0.051 2.155 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.034 0.413 1.051 1.00 0.00 H new ATOM 0 HG LEU A 46 6.537 -2.057 1.218 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.912 -2.709 1.154 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.614 -1.207 0.246 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.357 -1.138 1.862 1.00 0.00 H new ATOM 0 HD21 LEU A 46 7.530 -3.278 3.115 1.00 0.00 H new ATOM 0 HD22 LEU A 46 7.920 -1.729 3.901 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.221 -2.192 3.640 1.00 0.00 H new ATOM 710 N VAL A 47 7.184 1.157 5.478 1.00 0.00 N ATOM 711 CA VAL A 47 6.442 1.220 6.732 1.00 0.00 C ATOM 712 C VAL A 47 5.843 2.606 6.947 1.00 0.00 C ATOM 713 O VAL A 47 5.541 2.996 8.075 1.00 0.00 O ATOM 714 CB VAL A 47 7.340 0.870 7.933 1.00 0.00 C ATOM 715 CG1 VAL A 47 7.871 -0.550 7.807 1.00 0.00 C ATOM 716 CG2 VAL A 47 8.484 1.866 8.052 1.00 0.00 C ATOM 0 H VAL A 47 8.151 1.474 5.544 1.00 0.00 H new ATOM 0 HA VAL A 47 5.639 0.487 6.662 1.00 0.00 H new ATOM 0 HB VAL A 47 6.740 0.930 8.841 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.503 -0.779 8.665 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.036 -1.249 7.775 1.00 0.00 H new ATOM 0 HG13 VAL A 47 8.455 -0.640 6.891 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.108 1.603 8.906 1.00 0.00 H new ATOM 0 HG22 VAL A 47 9.084 1.841 7.143 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.080 2.869 8.193 1.00 0.00 H new ATOM 726 N THR A 48 5.673 3.346 5.856 1.00 0.00 N ATOM 727 CA THR A 48 5.110 4.689 5.924 1.00 0.00 C ATOM 728 C THR A 48 4.317 5.017 4.664 1.00 0.00 C ATOM 729 O THR A 48 4.555 4.444 3.601 1.00 0.00 O ATOM 730 CB THR A 48 6.210 5.750 6.114 1.00 0.00 C ATOM 731 OG1 THR A 48 7.092 5.750 4.986 1.00 0.00 O ATOM 732 CG2 THR A 48 7.004 5.485 7.385 1.00 0.00 C ATOM 0 H THR A 48 5.917 3.038 4.915 1.00 0.00 H new ATOM 0 HA THR A 48 4.443 4.709 6.786 1.00 0.00 H new ATOM 0 HB THR A 48 5.731 6.726 6.200 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.021 5.757 5.297 1.00 0.00 H new ATOM 0 HG21 THR A 48 7.775 6.247 7.498 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.335 5.516 8.245 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.471 4.502 7.324 1.00 0.00 H new ATOM 740 N CYS A 49 3.372 5.943 4.790 1.00 0.00 N ATOM 741 CA CYS A 49 2.542 6.348 3.662 1.00 0.00 C ATOM 742 C CYS A 49 2.997 7.696 3.108 1.00 0.00 C ATOM 743 O CYS A 49 3.728 8.436 3.767 1.00 0.00 O ATOM 744 CB CYS A 49 1.074 6.428 4.084 1.00 0.00 C ATOM 745 SG CYS A 49 0.731 7.695 5.348 1.00 0.00 S ATOM 0 H CYS A 49 3.162 6.427 5.663 1.00 0.00 H new ATOM 0 HA CYS A 49 2.647 5.598 2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.465 6.634 3.204 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.763 5.456 4.466 1.00 0.00 H new ATOM 0 HG CYS A 49 0.131 7.145 6.362 1.00 0.00 H new ATOM 750 N LYS A 50 2.560 8.008 1.893 1.00 0.00 N ATOM 751 CA LYS A 50 2.919 9.266 1.250 1.00 0.00 C ATOM 752 C LYS A 50 2.978 10.400 2.268 1.00 0.00 C ATOM 753 O LYS A 50 3.882 11.235 2.227 1.00 0.00 O ATOM 754 CB LYS A 50 1.912 9.606 0.149 1.00 0.00 C ATOM 755 CG LYS A 50 2.278 9.033 -1.209 1.00 0.00 C ATOM 756 CD LYS A 50 1.207 9.328 -2.246 1.00 0.00 C ATOM 757 CE LYS A 50 0.118 8.267 -2.240 1.00 0.00 C ATOM 758 NZ LYS A 50 0.549 7.026 -2.941 1.00 0.00 N ATOM 0 H LYS A 50 1.956 7.406 1.333 1.00 0.00 H new ATOM 0 HA LYS A 50 3.907 9.149 0.806 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.930 9.232 0.439 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.829 10.690 0.066 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.229 9.452 -1.537 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.417 7.955 -1.125 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.766 10.305 -2.047 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.661 9.379 -3.235 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.151 8.028 -1.211 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.777 8.663 -2.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.084 6.203 -2.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.284 7.084 -3.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.581 6.923 -2.861 1.00 0.00 H new ATOM 772 N GLN A 51 2.011 10.422 3.179 1.00 0.00 N ATOM 773 CA GLN A 51 1.955 11.454 4.208 1.00 0.00 C ATOM 774 C GLN A 51 3.142 11.340 5.159 1.00 0.00 C ATOM 775 O GLN A 51 3.993 12.228 5.216 1.00 0.00 O ATOM 776 CB GLN A 51 0.646 11.351 4.992 1.00 0.00 C ATOM 777 CG GLN A 51 -0.581 11.739 4.183 1.00 0.00 C ATOM 778 CD GLN A 51 -0.350 12.970 3.328 1.00 0.00 C ATOM 779 OE1 GLN A 51 0.269 13.939 3.769 1.00 0.00 O ATOM 780 NE2 GLN A 51 -0.850 12.939 2.098 1.00 0.00 N ATOM 0 H GLN A 51 1.256 9.738 3.226 1.00 0.00 H new ATOM 0 HA GLN A 51 2.000 12.425 3.716 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.526 10.328 5.350 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.708 11.991 5.872 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.868 10.905 3.543 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -1.415 11.923 4.860 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.356 12.115 1.774 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -0.728 13.739 1.477 1.00 0.00 H new ATOM 789 N CYS A 52 3.193 10.241 5.904 1.00 0.00 N ATOM 790 CA CYS A 52 4.275 10.010 6.854 1.00 0.00 C ATOM 791 C CYS A 52 5.632 10.085 6.161 1.00 0.00 C ATOM 792 O CYS A 52 6.465 10.928 6.494 1.00 0.00 O ATOM 793 CB CYS A 52 4.108 8.646 7.527 1.00 0.00 C ATOM 794 SG CYS A 52 2.695 8.550 8.673 1.00 0.00 S ATOM 0 H CYS A 52 2.497 9.496 5.868 1.00 0.00 H new ATOM 0 HA CYS A 52 4.231 10.790 7.614 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.989 7.885 6.756 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.021 8.408 8.072 1.00 0.00 H new ATOM 0 HG CYS A 52 2.227 7.337 8.685 1.00 0.00 H new ATOM 799 N ALA A 53 5.847 9.198 5.195 1.00 0.00 N ATOM 800 CA ALA A 53 7.102 9.165 4.454 1.00 0.00 C ATOM 801 C ALA A 53 7.646 10.572 4.233 1.00 0.00 C ATOM 802 O ALA A 53 8.853 10.800 4.314 1.00 0.00 O ATOM 803 CB ALA A 53 6.909 8.456 3.121 1.00 0.00 C ATOM 0 H ALA A 53 5.168 8.493 4.907 1.00 0.00 H new ATOM 0 HA ALA A 53 7.831 8.611 5.046 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.854 8.439 2.578 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.573 7.434 3.298 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.162 8.987 2.531 1.00 0.00 H new ATOM 809 N GLU A 54 6.748 11.512 3.953 1.00 0.00 N ATOM 810 CA GLU A 54 7.141 12.896 3.719 1.00 0.00 C ATOM 811 C GLU A 54 7.486 13.593 5.031 1.00 0.00 C ATOM 812 O GLU A 54 8.483 14.309 5.123 1.00 0.00 O ATOM 813 CB GLU A 54 6.018 13.654 3.006 1.00 0.00 C ATOM 814 CG GLU A 54 5.857 13.269 1.545 1.00 0.00 C ATOM 815 CD GLU A 54 6.749 14.080 0.626 1.00 0.00 C ATOM 816 OE1 GLU A 54 7.790 14.581 1.101 1.00 0.00 O ATOM 817 OE2 GLU A 54 6.407 14.215 -0.567 1.00 0.00 O ATOM 0 H GLU A 54 5.745 11.340 3.883 1.00 0.00 H new ATOM 0 HA GLU A 54 8.028 12.893 3.085 1.00 0.00 H new ATOM 0 HB2 GLU A 54 5.079 13.470 3.527 1.00 0.00 H new ATOM 0 HB3 GLU A 54 6.215 14.724 3.072 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.085 12.210 1.425 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.817 13.406 1.250 1.00 0.00 H new ATOM 824 N ALA A 55 6.654 13.379 6.045 1.00 0.00 N ATOM 825 CA ALA A 55 6.871 13.985 7.353 1.00 0.00 C ATOM 826 C ALA A 55 8.203 13.542 7.949 1.00 0.00 C ATOM 827 O ALA A 55 8.957 14.355 8.484 1.00 0.00 O ATOM 828 CB ALA A 55 5.728 13.635 8.293 1.00 0.00 C ATOM 0 H ALA A 55 5.823 12.790 5.986 1.00 0.00 H new ATOM 0 HA ALA A 55 6.902 15.067 7.224 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.903 14.094 9.266 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.790 14.007 7.880 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.670 12.553 8.408 1.00 0.00 H new ATOM 834 N VAL A 56 8.488 12.247 7.853 1.00 0.00 N ATOM 835 CA VAL A 56 9.729 11.696 8.382 1.00 0.00 C ATOM 836 C VAL A 56 10.903 12.000 7.459 1.00 0.00 C ATOM 837 O VAL A 56 10.951 11.528 6.322 1.00 0.00 O ATOM 838 CB VAL A 56 9.627 10.172 8.580 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.560 9.837 9.612 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.336 9.481 7.256 1.00 0.00 C ATOM 0 H VAL A 56 7.875 11.560 7.413 1.00 0.00 H new ATOM 0 HA VAL A 56 9.899 12.170 9.349 1.00 0.00 H new ATOM 0 HB VAL A 56 10.584 9.807 8.951 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.503 8.756 9.738 1.00 0.00 H new ATOM 0 HG12 VAL A 56 8.817 10.300 10.565 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.595 10.214 9.273 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.267 8.405 7.415 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.393 9.849 6.853 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.139 9.693 6.551 1.00 0.00 H new ATOM 850 N ASP A 57 11.849 12.790 7.954 1.00 0.00 N ATOM 851 CA ASP A 57 13.025 13.156 7.174 1.00 0.00 C ATOM 852 C ASP A 57 13.907 11.939 6.915 1.00 0.00 C ATOM 853 O ASP A 57 14.560 11.840 5.876 1.00 0.00 O ATOM 854 CB ASP A 57 13.828 14.238 7.899 1.00 0.00 C ATOM 855 CG ASP A 57 13.028 15.508 8.110 1.00 0.00 C ATOM 856 OD1 ASP A 57 12.651 16.147 7.105 1.00 0.00 O ATOM 857 OD2 ASP A 57 12.778 15.863 9.281 1.00 0.00 O ATOM 0 H ASP A 57 11.824 13.189 8.892 1.00 0.00 H new ATOM 0 HA ASP A 57 12.686 13.547 6.215 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.159 13.855 8.865 1.00 0.00 H new ATOM 0 HB3 ASP A 57 14.725 14.468 7.323 1.00 0.00 H new ATOM 862 N LYS A 58 13.922 11.013 7.868 1.00 0.00 N ATOM 863 CA LYS A 58 14.723 9.801 7.745 1.00 0.00 C ATOM 864 C LYS A 58 13.936 8.579 8.207 1.00 0.00 C ATOM 865 O LYS A 58 13.008 8.692 9.009 1.00 0.00 O ATOM 866 CB LYS A 58 16.010 9.930 8.563 1.00 0.00 C ATOM 867 CG LYS A 58 15.771 10.264 10.025 1.00 0.00 C ATOM 868 CD LYS A 58 17.073 10.302 10.808 1.00 0.00 C ATOM 869 CE LYS A 58 17.714 11.680 10.755 1.00 0.00 C ATOM 870 NZ LYS A 58 19.071 11.684 11.370 1.00 0.00 N ATOM 0 H LYS A 58 13.388 11.079 8.735 1.00 0.00 H new ATOM 0 HA LYS A 58 14.979 9.671 6.694 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.566 8.995 8.499 1.00 0.00 H new ATOM 0 HB3 LYS A 58 16.636 10.704 8.120 1.00 0.00 H new ATOM 0 HG2 LYS A 58 15.271 11.229 10.102 1.00 0.00 H new ATOM 0 HG3 LYS A 58 15.103 9.523 10.464 1.00 0.00 H new ATOM 0 HD2 LYS A 58 16.883 10.027 11.846 1.00 0.00 H new ATOM 0 HD3 LYS A 58 17.764 9.562 10.404 1.00 0.00 H new ATOM 0 HE2 LYS A 58 17.784 12.008 9.718 1.00 0.00 H new ATOM 0 HE3 LYS A 58 17.078 12.397 11.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 19.475 12.641 11.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 19.001 11.395 12.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 19.686 11.019 10.859 1.00 0.00 H new ATOM 884 N CYS A 59 14.312 7.411 7.698 1.00 0.00 N ATOM 885 CA CYS A 59 13.642 6.167 8.059 1.00 0.00 C ATOM 886 C CYS A 59 13.391 6.101 9.563 1.00 0.00 C ATOM 887 O CYS A 59 14.318 6.107 10.373 1.00 0.00 O ATOM 888 CB CYS A 59 14.480 4.965 7.618 1.00 0.00 C ATOM 889 SG CYS A 59 13.581 3.381 7.647 1.00 0.00 S ATOM 0 H CYS A 59 15.078 7.300 7.034 1.00 0.00 H new ATOM 0 HA CYS A 59 12.681 6.139 7.546 1.00 0.00 H new ATOM 0 HB2 CYS A 59 14.848 5.143 6.608 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.353 4.887 8.266 1.00 0.00 H new ATOM 0 HG CYS A 59 12.512 3.475 6.914 1.00 0.00 H new ATOM 894 N PRO A 60 12.107 6.037 9.946 1.00 0.00 N ATOM 895 CA PRO A 60 11.704 5.967 11.354 1.00 0.00 C ATOM 896 C PRO A 60 12.064 4.632 11.995 1.00 0.00 C ATOM 897 O PRO A 60 11.742 4.384 13.157 1.00 0.00 O ATOM 898 CB PRO A 60 10.184 6.140 11.296 1.00 0.00 C ATOM 899 CG PRO A 60 9.801 5.669 9.935 1.00 0.00 C ATOM 900 CD PRO A 60 10.951 6.026 9.035 1.00 0.00 C ATOM 0 HA PRO A 60 12.210 6.718 11.961 1.00 0.00 H new ATOM 0 HB2 PRO A 60 9.689 5.555 12.071 1.00 0.00 H new ATOM 0 HB3 PRO A 60 9.898 7.180 11.450 1.00 0.00 H new ATOM 0 HG2 PRO A 60 9.621 4.594 9.930 1.00 0.00 H new ATOM 0 HG3 PRO A 60 8.881 6.148 9.601 1.00 0.00 H new ATOM 0 HD2 PRO A 60 11.077 5.296 8.235 1.00 0.00 H new ATOM 0 HD3 PRO A 60 10.804 6.996 8.561 1.00 0.00 H new ATOM 908 N MET A 61 12.735 3.776 11.231 1.00 0.00 N ATOM 909 CA MET A 61 13.140 2.465 11.727 1.00 0.00 C ATOM 910 C MET A 61 14.656 2.306 11.665 1.00 0.00 C ATOM 911 O MET A 61 15.263 1.697 12.547 1.00 0.00 O ATOM 912 CB MET A 61 12.466 1.358 10.915 1.00 0.00 C ATOM 913 CG MET A 61 10.947 1.403 10.969 1.00 0.00 C ATOM 914 SD MET A 61 10.192 -0.198 10.623 1.00 0.00 S ATOM 915 CE MET A 61 9.261 -0.465 12.129 1.00 0.00 C ATOM 0 H MET A 61 13.010 3.966 10.267 1.00 0.00 H new ATOM 0 HA MET A 61 12.826 2.385 12.768 1.00 0.00 H new ATOM 0 HB2 MET A 61 12.787 1.434 9.876 1.00 0.00 H new ATOM 0 HB3 MET A 61 12.806 0.390 11.283 1.00 0.00 H new ATOM 0 HG2 MET A 61 10.632 1.743 11.956 1.00 0.00 H new ATOM 0 HG3 MET A 61 10.583 2.135 10.248 1.00 0.00 H new ATOM 0 HE1 MET A 61 9.126 -1.535 12.289 1.00 0.00 H new ATOM 0 HE2 MET A 61 9.803 -0.038 12.973 1.00 0.00 H new ATOM 0 HE3 MET A 61 8.286 0.015 12.044 1.00 0.00 H new ATOM 925 N CYS A 62 15.262 2.857 10.619 1.00 0.00 N ATOM 926 CA CYS A 62 16.707 2.775 10.442 1.00 0.00 C ATOM 927 C CYS A 62 17.352 4.150 10.592 1.00 0.00 C ATOM 928 O CYS A 62 18.565 4.298 10.443 1.00 0.00 O ATOM 929 CB CYS A 62 17.041 2.191 9.068 1.00 0.00 C ATOM 930 SG CYS A 62 16.028 0.749 8.607 1.00 0.00 S ATOM 0 H CYS A 62 14.775 3.365 9.881 1.00 0.00 H new ATOM 0 HA CYS A 62 17.106 2.119 11.216 1.00 0.00 H new ATOM 0 HB2 CYS A 62 16.913 2.968 8.314 1.00 0.00 H new ATOM 0 HB3 CYS A 62 18.092 1.903 9.053 1.00 0.00 H new ATOM 0 HG CYS A 62 16.224 0.464 7.354 1.00 0.00 H new ATOM 935 N TYR A 63 16.532 5.153 10.888 1.00 0.00 N ATOM 936 CA TYR A 63 17.021 6.516 11.057 1.00 0.00 C ATOM 937 C TYR A 63 17.969 6.899 9.924 1.00 0.00 C ATOM 938 O TYR A 63 18.883 7.703 10.108 1.00 0.00 O ATOM 939 CB TYR A 63 17.732 6.662 12.403 1.00 0.00 C ATOM 940 CG TYR A 63 16.798 6.975 13.550 1.00 0.00 C ATOM 941 CD1 TYR A 63 15.665 6.205 13.780 1.00 0.00 C ATOM 942 CD2 TYR A 63 17.050 8.041 14.405 1.00 0.00 C ATOM 943 CE1 TYR A 63 14.809 6.488 14.826 1.00 0.00 C ATOM 944 CE2 TYR A 63 16.200 8.331 15.455 1.00 0.00 C ATOM 945 CZ TYR A 63 15.081 7.552 15.661 1.00 0.00 C ATOM 946 OH TYR A 63 14.231 7.837 16.706 1.00 0.00 O ATOM 0 H TYR A 63 15.526 5.047 11.016 1.00 0.00 H new ATOM 0 HA TYR A 63 16.163 7.188 11.032 1.00 0.00 H new ATOM 0 HB2 TYR A 63 18.268 5.739 12.623 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.478 7.453 12.327 1.00 0.00 H new ATOM 0 HD1 TYR A 63 15.450 5.370 13.129 1.00 0.00 H new ATOM 0 HD2 TYR A 63 17.925 8.653 14.246 1.00 0.00 H new ATOM 0 HE1 TYR A 63 13.932 5.880 14.989 1.00 0.00 H new ATOM 0 HE2 TYR A 63 16.411 9.163 16.111 1.00 0.00 H new ATOM 0 HH TYR A 63 14.567 8.616 17.198 1.00 0.00 H new ATOM 956 N THR A 64 17.743 6.316 8.750 1.00 0.00 N ATOM 957 CA THR A 64 18.576 6.595 7.587 1.00 0.00 C ATOM 958 C THR A 64 17.965 7.692 6.724 1.00 0.00 C ATOM 959 O THR A 64 16.863 7.541 6.197 1.00 0.00 O ATOM 960 CB THR A 64 18.778 5.333 6.726 1.00 0.00 C ATOM 961 OG1 THR A 64 19.628 4.405 7.409 1.00 0.00 O ATOM 962 CG2 THR A 64 19.387 5.690 5.379 1.00 0.00 C ATOM 0 H THR A 64 16.991 5.648 8.580 1.00 0.00 H new ATOM 0 HA THR A 64 19.543 6.929 7.963 1.00 0.00 H new ATOM 0 HB THR A 64 17.803 4.875 6.557 1.00 0.00 H new ATOM 0 HG1 THR A 64 19.339 4.322 8.342 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.520 4.784 4.788 1.00 0.00 H new ATOM 0 HG22 THR A 64 18.724 6.374 4.849 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.354 6.169 5.532 1.00 0.00 H new ATOM 970 N VAL A 65 18.688 8.799 6.582 1.00 0.00 N ATOM 971 CA VAL A 65 18.218 9.922 5.780 1.00 0.00 C ATOM 972 C VAL A 65 17.622 9.444 4.461 1.00 0.00 C ATOM 973 O VAL A 65 18.269 8.721 3.702 1.00 0.00 O ATOM 974 CB VAL A 65 19.356 10.918 5.487 1.00 0.00 C ATOM 975 CG1 VAL A 65 18.853 12.065 4.624 1.00 0.00 C ATOM 976 CG2 VAL A 65 19.955 11.438 6.784 1.00 0.00 C ATOM 0 H VAL A 65 19.602 8.942 7.012 1.00 0.00 H new ATOM 0 HA VAL A 65 17.446 10.426 6.362 1.00 0.00 H new ATOM 0 HB VAL A 65 20.139 10.397 4.936 1.00 0.00 H new ATOM 0 HG11 VAL A 65 19.671 12.758 4.428 1.00 0.00 H new ATOM 0 HG12 VAL A 65 18.476 11.672 3.680 1.00 0.00 H new ATOM 0 HG13 VAL A 65 18.051 12.588 5.145 1.00 0.00 H new ATOM 0 HG21 VAL A 65 20.757 12.140 6.558 1.00 0.00 H new ATOM 0 HG22 VAL A 65 19.183 11.943 7.364 1.00 0.00 H new ATOM 0 HG23 VAL A 65 20.355 10.604 7.360 1.00 0.00 H new ATOM 986 N ILE A 66 16.387 9.854 4.193 1.00 0.00 N ATOM 987 CA ILE A 66 15.705 9.469 2.964 1.00 0.00 C ATOM 988 C ILE A 66 15.923 10.505 1.866 1.00 0.00 C ATOM 989 O ILE A 66 15.135 11.438 1.712 1.00 0.00 O ATOM 990 CB ILE A 66 14.192 9.290 3.191 1.00 0.00 C ATOM 991 CG1 ILE A 66 13.940 8.375 4.392 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.531 8.727 1.942 1.00 0.00 C ATOM 993 CD1 ILE A 66 12.656 8.685 5.129 1.00 0.00 C ATOM 0 H ILE A 66 15.838 10.453 4.810 1.00 0.00 H new ATOM 0 HA ILE A 66 16.133 8.516 2.652 1.00 0.00 H new ATOM 0 HB ILE A 66 13.753 10.265 3.402 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.913 7.340 4.051 1.00 0.00 H new ATOM 0 HG13 ILE A 66 14.777 8.460 5.085 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.462 8.606 2.119 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.686 9.412 1.108 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.971 7.759 1.703 1.00 0.00 H new ATOM 0 HD11 ILE A 66 12.543 7.998 5.967 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.688 9.709 5.501 1.00 0.00 H new ATOM 0 HD13 ILE A 66 11.811 8.572 4.450 1.00 0.00 H new ATOM 1005 N THR A 67 16.998 10.333 1.103 1.00 0.00 N ATOM 1006 CA THR A 67 17.321 11.253 0.019 1.00 0.00 C ATOM 1007 C THR A 67 16.493 10.949 -1.224 1.00 0.00 C ATOM 1008 O THR A 67 16.184 11.844 -2.010 1.00 0.00 O ATOM 1009 CB THR A 67 18.816 11.189 -0.345 1.00 0.00 C ATOM 1010 OG1 THR A 67 19.096 12.089 -1.423 1.00 0.00 O ATOM 1011 CG2 THR A 67 19.216 9.776 -0.742 1.00 0.00 C ATOM 0 H THR A 67 17.660 9.565 1.216 1.00 0.00 H new ATOM 0 HA THR A 67 17.084 12.256 0.374 1.00 0.00 H new ATOM 0 HB THR A 67 19.394 11.481 0.532 1.00 0.00 H new ATOM 0 HG1 THR A 67 20.049 12.044 -1.648 1.00 0.00 H new ATOM 0 HG21 THR A 67 20.276 9.755 -0.995 1.00 0.00 H new ATOM 0 HG22 THR A 67 19.028 9.097 0.090 1.00 0.00 H new ATOM 0 HG23 THR A 67 18.631 9.461 -1.606 1.00 0.00 H new ATOM 1019 N PHE A 68 16.135 9.680 -1.395 1.00 0.00 N ATOM 1020 CA PHE A 68 15.342 9.258 -2.544 1.00 0.00 C ATOM 1021 C PHE A 68 13.964 8.774 -2.105 1.00 0.00 C ATOM 1022 O PHE A 68 13.838 7.999 -1.156 1.00 0.00 O ATOM 1023 CB PHE A 68 16.066 8.148 -3.309 1.00 0.00 C ATOM 1024 CG PHE A 68 15.524 7.922 -4.692 1.00 0.00 C ATOM 1025 CD1 PHE A 68 15.782 8.828 -5.708 1.00 0.00 C ATOM 1026 CD2 PHE A 68 14.758 6.803 -4.976 1.00 0.00 C ATOM 1027 CE1 PHE A 68 15.284 8.623 -6.981 1.00 0.00 C ATOM 1028 CE2 PHE A 68 14.257 6.593 -6.247 1.00 0.00 C ATOM 1029 CZ PHE A 68 14.522 7.503 -7.251 1.00 0.00 C ATOM 0 H PHE A 68 16.381 8.927 -0.753 1.00 0.00 H new ATOM 0 HA PHE A 68 15.213 10.118 -3.201 1.00 0.00 H new ATOM 0 HB2 PHE A 68 17.125 8.397 -3.378 1.00 0.00 H new ATOM 0 HB3 PHE A 68 15.993 7.220 -2.742 1.00 0.00 H new ATOM 0 HD1 PHE A 68 16.379 9.704 -5.503 1.00 0.00 H new ATOM 0 HD2 PHE A 68 14.550 6.086 -4.195 1.00 0.00 H new ATOM 0 HE1 PHE A 68 15.490 9.338 -7.764 1.00 0.00 H new ATOM 0 HE2 PHE A 68 13.659 5.718 -6.455 1.00 0.00 H new ATOM 0 HZ PHE A 68 14.134 7.339 -8.246 1.00 0.00 H new ATOM 1039 N LYS A 69 12.931 9.235 -2.802 1.00 0.00 N ATOM 1040 CA LYS A 69 11.561 8.850 -2.487 1.00 0.00 C ATOM 1041 C LYS A 69 10.967 7.993 -3.599 1.00 0.00 C ATOM 1042 O LYS A 69 10.274 8.499 -4.482 1.00 0.00 O ATOM 1043 CB LYS A 69 10.697 10.095 -2.271 1.00 0.00 C ATOM 1044 CG LYS A 69 11.158 10.962 -1.113 1.00 0.00 C ATOM 1045 CD LYS A 69 10.951 10.267 0.222 1.00 0.00 C ATOM 1046 CE LYS A 69 9.479 10.216 0.602 1.00 0.00 C ATOM 1047 NZ LYS A 69 8.937 11.571 0.903 1.00 0.00 N ATOM 0 H LYS A 69 13.017 9.877 -3.590 1.00 0.00 H new ATOM 0 HA LYS A 69 11.577 8.262 -1.569 1.00 0.00 H new ATOM 0 HB2 LYS A 69 10.699 10.691 -3.184 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.667 9.786 -2.095 1.00 0.00 H new ATOM 0 HG2 LYS A 69 12.213 11.206 -1.237 1.00 0.00 H new ATOM 0 HG3 LYS A 69 10.610 11.904 -1.122 1.00 0.00 H new ATOM 0 HD2 LYS A 69 11.350 9.254 0.172 1.00 0.00 H new ATOM 0 HD3 LYS A 69 11.510 10.792 0.997 1.00 0.00 H new ATOM 0 HE2 LYS A 69 8.909 9.769 -0.213 1.00 0.00 H new ATOM 0 HE3 LYS A 69 9.350 9.572 1.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 8.069 11.480 1.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 9.643 12.116 1.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 8.720 12.064 0.013 1.00 0.00 H new ATOM 1061 N GLN A 70 11.242 6.693 -3.550 1.00 0.00 N ATOM 1062 CA GLN A 70 10.733 5.766 -4.554 1.00 0.00 C ATOM 1063 C GLN A 70 9.300 5.354 -4.237 1.00 0.00 C ATOM 1064 O GLN A 70 8.983 4.990 -3.104 1.00 0.00 O ATOM 1065 CB GLN A 70 11.627 4.528 -4.634 1.00 0.00 C ATOM 1066 CG GLN A 70 11.294 3.612 -5.801 1.00 0.00 C ATOM 1067 CD GLN A 70 11.004 4.376 -7.078 1.00 0.00 C ATOM 1068 OE1 GLN A 70 9.729 4.462 -7.439 1.00 0.00 O flip ATOM 1069 NE2 GLN A 70 11.915 4.883 -7.733 1.00 0.00 N flip ATOM 0 H GLN A 70 11.814 6.258 -2.826 1.00 0.00 H new ATOM 0 HA GLN A 70 10.740 6.274 -5.519 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.666 4.845 -4.717 1.00 0.00 H new ATOM 0 HB3 GLN A 70 11.539 3.965 -3.705 1.00 0.00 H new ATOM 0 HG2 GLN A 70 12.127 2.930 -5.971 1.00 0.00 H new ATOM 0 HG3 GLN A 70 10.429 3.001 -5.543 1.00 0.00 H new ATOM 0 HE21 GLN A 70 12.881 4.792 -7.418 1.00 0.00 H new ATOM 0 HE22 GLN A 70 11.704 5.394 -8.590 1.00 0.00 H new ATOM 1078 N LYS A 71 8.436 5.412 -5.245 1.00 0.00 N ATOM 1079 CA LYS A 71 7.035 5.044 -5.076 1.00 0.00 C ATOM 1080 C LYS A 71 6.810 3.580 -5.438 1.00 0.00 C ATOM 1081 O LYS A 71 7.405 3.067 -6.386 1.00 0.00 O ATOM 1082 CB LYS A 71 6.143 5.937 -5.941 1.00 0.00 C ATOM 1083 CG LYS A 71 4.672 5.563 -5.886 1.00 0.00 C ATOM 1084 CD LYS A 71 3.804 6.617 -6.553 1.00 0.00 C ATOM 1085 CE LYS A 71 3.438 7.731 -5.584 1.00 0.00 C ATOM 1086 NZ LYS A 71 3.100 8.995 -6.295 1.00 0.00 N ATOM 0 H LYS A 71 8.682 5.711 -6.189 1.00 0.00 H new ATOM 0 HA LYS A 71 6.772 5.186 -4.028 1.00 0.00 H new ATOM 0 HB2 LYS A 71 6.258 6.972 -5.619 1.00 0.00 H new ATOM 0 HB3 LYS A 71 6.484 5.885 -6.975 1.00 0.00 H new ATOM 0 HG2 LYS A 71 4.521 4.602 -6.377 1.00 0.00 H new ATOM 0 HG3 LYS A 71 4.365 5.441 -4.847 1.00 0.00 H new ATOM 0 HD2 LYS A 71 4.332 7.037 -7.409 1.00 0.00 H new ATOM 0 HD3 LYS A 71 2.895 6.153 -6.936 1.00 0.00 H new ATOM 0 HE2 LYS A 71 2.590 7.419 -4.975 1.00 0.00 H new ATOM 0 HE3 LYS A 71 4.271 7.909 -4.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 2.856 9.730 -5.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 3.918 9.307 -6.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 2.289 8.832 -6.926 1.00 0.00 H new ATOM 1100 N ILE A 72 5.948 2.913 -4.678 1.00 0.00 N ATOM 1101 CA ILE A 72 5.643 1.508 -4.922 1.00 0.00 C ATOM 1102 C ILE A 72 4.140 1.287 -5.053 1.00 0.00 C ATOM 1103 O ILE A 72 3.355 2.233 -4.993 1.00 0.00 O ATOM 1104 CB ILE A 72 6.186 0.610 -3.795 1.00 0.00 C ATOM 1105 CG1 ILE A 72 5.446 0.894 -2.486 1.00 0.00 C ATOM 1106 CG2 ILE A 72 7.682 0.826 -3.621 1.00 0.00 C ATOM 1107 CD1 ILE A 72 4.215 0.037 -2.290 1.00 0.00 C ATOM 0 H ILE A 72 5.449 3.322 -3.888 1.00 0.00 H new ATOM 0 HA ILE A 72 6.131 1.237 -5.858 1.00 0.00 H new ATOM 0 HB ILE A 72 6.018 -0.432 -4.067 1.00 0.00 H new ATOM 0 HG12 ILE A 72 6.127 0.733 -1.651 1.00 0.00 H new ATOM 0 HG13 ILE A 72 5.155 1.944 -2.463 1.00 0.00 H new ATOM 0 HG21 ILE A 72 8.052 0.185 -2.821 1.00 0.00 H new ATOM 0 HG22 ILE A 72 8.196 0.580 -4.550 1.00 0.00 H new ATOM 0 HG23 ILE A 72 7.872 1.869 -3.367 1.00 0.00 H new ATOM 0 HD11 ILE A 72 3.741 0.292 -1.342 1.00 0.00 H new ATOM 0 HD12 ILE A 72 3.514 0.215 -3.106 1.00 0.00 H new ATOM 0 HD13 ILE A 72 4.502 -1.015 -2.281 1.00 0.00 H new