USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=16 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 12:sc= 0.265 USER MOD Set 1.2: A 45 HIS :FLIP no HE2:sc= -1.96! C(o=-6.9!,f=-2.2!) USER MOD Set 1.3: A 59 CYS SG : rot -147:sc= -0.0135 USER MOD Set 1.4: A 62 CYS SG : rot 163:sc= -0.506! USER MOD Set 2.1: A 28 CYS SG : rot 136:sc= 0.542 USER MOD Set 2.2: A 31 CYS SG : rot -56:sc= 0.847 USER MOD Set 2.3: A 49 CYS SG : rot -123:sc= -3.12 USER MOD Set 2.4: A 52 CYS SG : rot 148:sc= 0.419 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN :FLIP amide:sc= 0.216 F(o=-1.6!,f=0.22) USER MOD Single : A 48 THR OG1 : rot -100:sc= 0.727 USER MOD Single : A 50 LYS NZ :NH3+ -167:sc= -1.27 (180deg=-1.65) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 159:sc= -0.142 (180deg=-1.08) USER MOD Single : A 70 GLN : amide:sc= -2.47 K(o=-2.5,f=-3!) USER MOD Single : A 71 LYS NZ :NH3+ -146:sc= -3.31! (180deg=-5.98!) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 -0.343 -1.524 5.246 1.00 0.00 N ATOM 397 CA LEU A 27 -0.432 -0.072 5.139 1.00 0.00 C ATOM 398 C LEU A 27 0.565 0.604 6.075 1.00 0.00 C ATOM 399 O LEU A 27 1.362 -0.061 6.736 1.00 0.00 O ATOM 400 CB LEU A 27 -1.851 0.397 5.463 1.00 0.00 C ATOM 401 CG LEU A 27 -2.288 0.257 6.921 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.596 -0.929 7.575 1.00 0.00 C ATOM 403 CD2 LEU A 27 -1.997 1.537 7.690 1.00 0.00 C ATOM 0 HA LEU A 27 -0.189 0.208 4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.940 1.445 5.177 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.548 -0.163 4.840 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.363 0.080 6.942 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.920 -1.012 8.612 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.855 -1.842 7.039 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.516 -0.784 7.542 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.315 1.419 8.726 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.927 1.744 7.660 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.540 2.366 7.236 1.00 0.00 H new ATOM 415 N CYS A 28 0.513 1.931 6.127 1.00 0.00 N ATOM 416 CA CYS A 28 1.410 2.699 6.982 1.00 0.00 C ATOM 417 C CYS A 28 1.531 2.055 8.360 1.00 0.00 C ATOM 418 O CYS A 28 0.767 1.153 8.706 1.00 0.00 O ATOM 419 CB CYS A 28 0.908 4.138 7.121 1.00 0.00 C ATOM 420 SG CYS A 28 2.148 5.297 7.781 1.00 0.00 S ATOM 0 H CYS A 28 -0.141 2.497 5.587 1.00 0.00 H new ATOM 0 HA CYS A 28 2.396 2.709 6.517 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.578 4.492 6.144 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.035 4.146 7.774 1.00 0.00 H new ATOM 0 HG CYS A 28 2.122 6.399 7.092 1.00 0.00 H new ATOM 425 N LYS A 29 2.495 2.525 9.144 1.00 0.00 N ATOM 426 CA LYS A 29 2.717 1.998 10.485 1.00 0.00 C ATOM 427 C LYS A 29 2.577 3.099 11.532 1.00 0.00 C ATOM 428 O LYS A 29 2.037 2.872 12.616 1.00 0.00 O ATOM 429 CB LYS A 29 4.105 1.361 10.582 1.00 0.00 C ATOM 430 CG LYS A 29 4.151 -0.074 10.086 1.00 0.00 C ATOM 431 CD LYS A 29 3.884 -1.062 11.209 1.00 0.00 C ATOM 432 CE LYS A 29 4.992 -1.034 12.251 1.00 0.00 C ATOM 433 NZ LYS A 29 5.138 -2.346 12.940 1.00 0.00 N ATOM 0 H LYS A 29 3.136 3.271 8.873 1.00 0.00 H new ATOM 0 HA LYS A 29 1.961 1.237 10.679 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.811 1.959 10.006 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.437 1.389 11.620 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.412 -0.211 9.297 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.128 -0.277 9.647 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.931 -0.827 11.683 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.796 -2.067 10.797 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.934 -0.768 11.772 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.779 -0.259 12.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.903 -2.286 13.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.247 -2.588 13.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.367 -3.082 12.241 1.00 0.00 H new ATOM 447 N ILE A 30 3.064 4.290 11.201 1.00 0.00 N ATOM 448 CA ILE A 30 2.990 5.425 12.112 1.00 0.00 C ATOM 449 C ILE A 30 1.548 5.883 12.305 1.00 0.00 C ATOM 450 O ILE A 30 0.949 5.659 13.357 1.00 0.00 O ATOM 451 CB ILE A 30 3.830 6.611 11.603 1.00 0.00 C ATOM 452 CG1 ILE A 30 5.322 6.307 11.748 1.00 0.00 C ATOM 453 CG2 ILE A 30 3.466 7.881 12.358 1.00 0.00 C ATOM 454 CD1 ILE A 30 5.851 5.357 10.697 1.00 0.00 C ATOM 0 H ILE A 30 3.514 4.494 10.309 1.00 0.00 H new ATOM 0 HA ILE A 30 3.392 5.089 13.068 1.00 0.00 H new ATOM 0 HB ILE A 30 3.611 6.765 10.546 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.881 7.241 11.696 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.503 5.881 12.735 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.068 8.710 11.987 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.410 8.104 12.207 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.659 7.740 13.421 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.915 5.187 10.862 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.318 4.408 10.763 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.702 5.789 9.708 1.00 0.00 H new ATOM 466 N CYS A 31 0.995 6.523 11.280 1.00 0.00 N ATOM 467 CA CYS A 31 -0.377 7.012 11.335 1.00 0.00 C ATOM 468 C CYS A 31 -1.370 5.855 11.261 1.00 0.00 C ATOM 469 O CYS A 31 -2.373 5.839 11.973 1.00 0.00 O ATOM 470 CB CYS A 31 -0.637 7.995 10.191 1.00 0.00 C ATOM 471 SG CYS A 31 -0.767 7.210 8.552 1.00 0.00 S ATOM 0 H CYS A 31 1.476 6.715 10.401 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.515 7.527 12.286 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.559 8.539 10.396 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.168 8.730 10.167 1.00 0.00 H new ATOM 0 HG CYS A 31 0.312 6.527 8.311 1.00 0.00 H new ATOM 476 N MET A 32 -1.082 4.890 10.394 1.00 0.00 N ATOM 477 CA MET A 32 -1.948 3.729 10.228 1.00 0.00 C ATOM 478 C MET A 32 -3.334 4.148 9.749 1.00 0.00 C ATOM 479 O MET A 32 -4.347 3.641 10.231 1.00 0.00 O ATOM 480 CB MET A 32 -2.062 2.958 11.545 1.00 0.00 C ATOM 481 CG MET A 32 -0.752 2.337 12.001 1.00 0.00 C ATOM 482 SD MET A 32 -0.997 0.873 13.025 1.00 0.00 S ATOM 483 CE MET A 32 -0.631 -0.428 11.849 1.00 0.00 C ATOM 0 H MET A 32 -0.256 4.889 9.796 1.00 0.00 H new ATOM 0 HA MET A 32 -1.503 3.081 9.473 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.424 3.632 12.321 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.808 2.171 11.432 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.158 2.069 11.127 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.180 3.076 12.562 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.739 -1.398 12.334 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.322 -0.364 11.008 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.391 -0.315 11.488 1.00 0.00 H new ATOM 493 N ASP A 33 -3.371 5.077 8.800 1.00 0.00 N ATOM 494 CA ASP A 33 -4.633 5.564 8.256 1.00 0.00 C ATOM 495 C ASP A 33 -4.722 5.288 6.759 1.00 0.00 C ATOM 496 O ASP A 33 -5.703 4.718 6.280 1.00 0.00 O ATOM 497 CB ASP A 33 -4.783 7.063 8.521 1.00 0.00 C ATOM 498 CG ASP A 33 -6.153 7.586 8.136 1.00 0.00 C ATOM 499 OD1 ASP A 33 -7.134 6.822 8.255 1.00 0.00 O ATOM 500 OD2 ASP A 33 -6.244 8.758 7.717 1.00 0.00 O ATOM 0 H ASP A 33 -2.541 5.508 8.392 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.444 5.032 8.754 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.606 7.261 9.578 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.020 7.606 7.963 1.00 0.00 H new ATOM 505 N ARG A 34 -3.693 5.697 6.025 1.00 0.00 N ATOM 506 CA ARG A 34 -3.656 5.495 4.581 1.00 0.00 C ATOM 507 C ARG A 34 -2.622 4.437 4.206 1.00 0.00 C ATOM 508 O ARG A 34 -1.795 4.045 5.028 1.00 0.00 O ATOM 509 CB ARG A 34 -3.335 6.811 3.869 1.00 0.00 C ATOM 510 CG ARG A 34 -2.054 7.469 4.354 1.00 0.00 C ATOM 511 CD ARG A 34 -1.929 8.893 3.835 1.00 0.00 C ATOM 512 NE ARG A 34 -2.727 9.833 4.618 1.00 0.00 N ATOM 513 CZ ARG A 34 -3.184 10.985 4.140 1.00 0.00 C ATOM 514 NH1 ARG A 34 -2.923 11.337 2.888 1.00 0.00 N ATOM 515 NH2 ARG A 34 -3.904 11.787 4.914 1.00 0.00 N ATOM 0 H ARG A 34 -2.874 6.170 6.406 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.639 5.147 4.263 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.255 6.625 2.798 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -4.165 7.503 4.011 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.037 7.475 5.444 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.196 6.884 4.025 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.883 9.197 3.860 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -2.247 8.928 2.793 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.945 9.592 5.585 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.370 10.723 2.290 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -3.275 12.222 2.523 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.107 11.519 5.877 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.254 12.671 4.546 1.00 0.00 H new ATOM 529 N ASN A 35 -2.678 3.978 2.960 1.00 0.00 N ATOM 530 CA ASN A 35 -1.747 2.965 2.477 1.00 0.00 C ATOM 531 C ASN A 35 -0.326 3.516 2.414 1.00 0.00 C ATOM 532 O ASN A 35 -0.122 4.729 2.349 1.00 0.00 O ATOM 533 CB ASN A 35 -2.175 2.468 1.094 1.00 0.00 C ATOM 534 CG ASN A 35 -2.647 3.595 0.195 1.00 0.00 C ATOM 535 OD1 ASN A 35 -3.917 3.960 0.321 1.00 0.00 O flip ATOM 536 ND2 ASN A 35 -1.877 4.131 -0.603 1.00 0.00 N flip ATOM 0 H ASN A 35 -3.358 4.291 2.267 1.00 0.00 H new ATOM 0 HA ASN A 35 -1.762 2.130 3.178 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -1.338 1.955 0.620 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.975 1.736 1.205 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -0.908 3.818 -0.666 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -2.208 4.888 -1.201 1.00 0.00 H new ATOM 543 N ILE A 36 0.652 2.617 2.433 1.00 0.00 N ATOM 544 CA ILE A 36 2.054 3.014 2.377 1.00 0.00 C ATOM 545 C ILE A 36 2.430 3.509 0.984 1.00 0.00 C ATOM 546 O ILE A 36 2.501 4.713 0.741 1.00 0.00 O ATOM 547 CB ILE A 36 2.984 1.849 2.764 1.00 0.00 C ATOM 548 CG1 ILE A 36 2.295 0.508 2.501 1.00 0.00 C ATOM 549 CG2 ILE A 36 3.396 1.962 4.224 1.00 0.00 C ATOM 550 CD1 ILE A 36 3.260 -0.646 2.341 1.00 0.00 C ATOM 0 H ILE A 36 0.500 1.610 2.487 1.00 0.00 H new ATOM 0 HA ILE A 36 2.182 3.824 3.095 1.00 0.00 H new ATOM 0 HB ILE A 36 3.882 1.901 2.149 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.615 0.291 3.324 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.688 0.591 1.599 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.053 1.131 4.482 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.922 2.903 4.382 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.508 1.932 4.856 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.702 -1.564 2.157 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.924 -0.451 1.499 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.850 -0.756 3.251 1.00 0.00 H new ATOM 562 N ALA A 37 2.668 2.571 0.073 1.00 0.00 N ATOM 563 CA ALA A 37 3.033 2.911 -1.296 1.00 0.00 C ATOM 564 C ALA A 37 4.295 3.766 -1.332 1.00 0.00 C ATOM 565 O ALA A 37 4.516 4.523 -2.278 1.00 0.00 O ATOM 566 CB ALA A 37 1.884 3.633 -1.984 1.00 0.00 C ATOM 0 H ALA A 37 2.614 1.570 0.259 1.00 0.00 H new ATOM 0 HA ALA A 37 3.239 1.984 -1.832 1.00 0.00 H new ATOM 0 HB1 ALA A 37 2.170 3.881 -3.006 1.00 0.00 H new ATOM 0 HB2 ALA A 37 1.006 2.987 -2.000 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.652 4.548 -1.440 1.00 0.00 H new ATOM 572 N ILE A 38 5.118 3.642 -0.296 1.00 0.00 N ATOM 573 CA ILE A 38 6.357 4.404 -0.210 1.00 0.00 C ATOM 574 C ILE A 38 7.433 3.620 0.534 1.00 0.00 C ATOM 575 O ILE A 38 7.140 2.880 1.473 1.00 0.00 O ATOM 576 CB ILE A 38 6.140 5.755 0.497 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.025 6.543 -0.193 1.00 0.00 C ATOM 578 CG2 ILE A 38 7.432 6.558 0.513 1.00 0.00 C ATOM 579 CD1 ILE A 38 5.438 7.138 -1.521 1.00 0.00 C ATOM 0 H ILE A 38 4.949 3.021 0.495 1.00 0.00 H new ATOM 0 HA ILE A 38 6.686 4.588 -1.233 1.00 0.00 H new ATOM 0 HB ILE A 38 5.841 5.565 1.528 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.170 5.886 -0.349 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.695 7.344 0.468 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.262 7.510 1.016 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.202 5.999 1.045 1.00 0.00 H new ATOM 0 HG23 ILE A 38 7.759 6.742 -0.510 1.00 0.00 H new ATOM 0 HD11 ILE A 38 4.598 7.682 -1.953 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.274 7.821 -1.369 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.740 6.340 -2.199 1.00 0.00 H new ATOM 591 N VAL A 39 8.681 3.790 0.109 1.00 0.00 N ATOM 592 CA VAL A 39 9.803 3.101 0.736 1.00 0.00 C ATOM 593 C VAL A 39 10.961 4.058 0.994 1.00 0.00 C ATOM 594 O VAL A 39 10.900 5.235 0.635 1.00 0.00 O ATOM 595 CB VAL A 39 10.302 1.932 -0.134 1.00 0.00 C ATOM 596 CG1 VAL A 39 9.127 1.141 -0.690 1.00 0.00 C ATOM 597 CG2 VAL A 39 11.189 2.446 -1.257 1.00 0.00 C ATOM 0 H VAL A 39 8.941 4.399 -0.667 1.00 0.00 H new ATOM 0 HA VAL A 39 9.441 2.708 1.686 1.00 0.00 H new ATOM 0 HB VAL A 39 10.896 1.264 0.490 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.499 0.319 -1.302 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.535 0.741 0.133 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.504 1.795 -1.300 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.533 1.607 -1.862 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.622 3.136 -1.882 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.049 2.964 -0.833 1.00 0.00 H new ATOM 607 N PHE A 40 12.017 3.547 1.619 1.00 0.00 N ATOM 608 CA PHE A 40 13.190 4.356 1.925 1.00 0.00 C ATOM 609 C PHE A 40 14.418 3.836 1.184 1.00 0.00 C ATOM 610 O PHE A 40 14.481 2.666 0.807 1.00 0.00 O ATOM 611 CB PHE A 40 13.453 4.360 3.433 1.00 0.00 C ATOM 612 CG PHE A 40 12.301 4.883 4.241 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.626 6.028 3.850 1.00 0.00 C ATOM 614 CD2 PHE A 40 11.892 4.229 5.393 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.565 6.511 4.593 1.00 0.00 C ATOM 616 CE2 PHE A 40 10.832 4.708 6.140 1.00 0.00 C ATOM 617 CZ PHE A 40 10.167 5.850 5.738 1.00 0.00 C ATOM 0 H PHE A 40 12.084 2.576 1.923 1.00 0.00 H new ATOM 0 HA PHE A 40 12.994 5.376 1.595 1.00 0.00 H new ATOM 0 HB2 PHE A 40 13.682 3.345 3.756 1.00 0.00 H new ATOM 0 HB3 PHE A 40 14.335 4.966 3.638 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.932 6.549 2.955 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.408 3.335 5.711 1.00 0.00 H new ATOM 0 HE1 PHE A 40 10.048 7.405 4.278 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.524 4.190 7.036 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.337 6.225 6.318 1.00 0.00 H new ATOM 627 N VAL A 41 15.394 4.716 0.979 1.00 0.00 N ATOM 628 CA VAL A 41 16.621 4.347 0.283 1.00 0.00 C ATOM 629 C VAL A 41 17.852 4.764 1.081 1.00 0.00 C ATOM 630 O VAL A 41 17.922 5.863 1.631 1.00 0.00 O ATOM 631 CB VAL A 41 16.689 4.988 -1.115 1.00 0.00 C ATOM 632 CG1 VAL A 41 18.135 5.191 -1.541 1.00 0.00 C ATOM 633 CG2 VAL A 41 15.940 4.136 -2.129 1.00 0.00 C ATOM 0 H VAL A 41 15.358 5.688 1.285 1.00 0.00 H new ATOM 0 HA VAL A 41 16.610 3.262 0.177 1.00 0.00 H new ATOM 0 HB VAL A 41 16.209 5.965 -1.070 1.00 0.00 H new ATOM 0 HG11 VAL A 41 18.162 5.645 -2.532 1.00 0.00 H new ATOM 0 HG12 VAL A 41 18.636 5.846 -0.828 1.00 0.00 H new ATOM 0 HG13 VAL A 41 18.645 4.228 -1.569 1.00 0.00 H new ATOM 0 HG21 VAL A 41 15.998 4.604 -3.112 1.00 0.00 H new ATOM 0 HG22 VAL A 41 16.389 3.144 -2.173 1.00 0.00 H new ATOM 0 HG23 VAL A 41 14.895 4.049 -1.830 1.00 0.00 H new ATOM 643 N PRO A 42 18.846 3.866 1.148 1.00 0.00 N ATOM 644 CA PRO A 42 18.773 2.554 0.498 1.00 0.00 C ATOM 645 C PRO A 42 17.763 1.630 1.169 1.00 0.00 C ATOM 646 O PRO A 42 16.872 1.087 0.515 1.00 0.00 O ATOM 647 CB PRO A 42 20.191 2.001 0.655 1.00 0.00 C ATOM 648 CG PRO A 42 20.736 2.692 1.857 1.00 0.00 C ATOM 649 CD PRO A 42 20.118 4.063 1.862 1.00 0.00 C ATOM 0 HA PRO A 42 18.443 2.630 -0.538 1.00 0.00 H new ATOM 0 HB2 PRO A 42 20.181 0.919 0.790 1.00 0.00 H new ATOM 0 HB3 PRO A 42 20.796 2.206 -0.228 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.485 2.148 2.767 1.00 0.00 H new ATOM 0 HG3 PRO A 42 21.823 2.754 1.812 1.00 0.00 H new ATOM 0 HD2 PRO A 42 19.957 4.428 2.877 1.00 0.00 H new ATOM 0 HD3 PRO A 42 20.753 4.792 1.358 1.00 0.00 H new ATOM 657 N CYS A 43 17.906 1.457 2.479 1.00 0.00 N ATOM 658 CA CYS A 43 17.007 0.598 3.240 1.00 0.00 C ATOM 659 C CYS A 43 15.561 0.789 2.789 1.00 0.00 C ATOM 660 O CYS A 43 14.969 1.846 2.998 1.00 0.00 O ATOM 661 CB CYS A 43 17.129 0.895 4.736 1.00 0.00 C ATOM 662 SG CYS A 43 16.356 2.463 5.248 1.00 0.00 S ATOM 0 H CYS A 43 18.637 1.901 3.036 1.00 0.00 H new ATOM 0 HA CYS A 43 17.293 -0.438 3.057 1.00 0.00 H new ATOM 0 HB2 CYS A 43 16.674 0.078 5.296 1.00 0.00 H new ATOM 0 HB3 CYS A 43 18.185 0.917 5.006 1.00 0.00 H new ATOM 0 HG CYS A 43 15.623 2.922 4.278 1.00 0.00 H new ATOM 667 N GLY A 44 15.000 -0.244 2.168 1.00 0.00 N ATOM 668 CA GLY A 44 13.629 -0.171 1.696 1.00 0.00 C ATOM 669 C GLY A 44 12.633 -0.650 2.733 1.00 0.00 C ATOM 670 O GLY A 44 12.442 -1.854 2.912 1.00 0.00 O ATOM 0 H GLY A 44 15.470 -1.130 1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.397 0.858 1.422 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.526 -0.773 0.793 1.00 0.00 H new ATOM 674 N HIS A 45 11.997 0.293 3.421 1.00 0.00 N ATOM 675 CA HIS A 45 11.016 -0.041 4.447 1.00 0.00 C ATOM 676 C HIS A 45 9.665 0.595 4.134 1.00 0.00 C ATOM 677 O HIS A 45 9.505 1.814 4.219 1.00 0.00 O ATOM 678 CB HIS A 45 11.504 0.423 5.820 1.00 0.00 C ATOM 679 CG HIS A 45 12.656 -0.377 6.347 1.00 0.00 C ATOM 680 ND1 HIS A 45 12.686 -1.567 6.991 1.00 0.00 N flip ATOM 681 CD2 HIS A 45 13.968 0.032 6.239 1.00 0.00 C flip ATOM 682 CE1 HIS A 45 14.003 -1.853 7.256 1.00 0.00 C flip ATOM 683 NE2 HIS A 45 14.756 -0.872 6.791 1.00 0.00 N flip ATOM 0 H HIS A 45 12.143 1.293 3.287 1.00 0.00 H new ATOM 0 HA HIS A 45 10.895 -1.124 4.459 1.00 0.00 H new ATOM 0 HB2 HIS A 45 11.798 1.471 5.757 1.00 0.00 H new ATOM 0 HB3 HIS A 45 10.678 0.366 6.529 1.00 0.00 H new ATOM 0 HD1 HIS A 45 11.881 -2.144 7.234 1.00 0.00 H new ATOM 0 HD2 HIS A 45 14.300 0.949 5.775 1.00 0.00 H new ATOM 0 HE1 HIS A 45 14.364 -2.736 7.762 1.00 0.00 H new ATOM 691 N LEU A 46 8.695 -0.236 3.771 1.00 0.00 N ATOM 692 CA LEU A 46 7.357 0.244 3.443 1.00 0.00 C ATOM 693 C LEU A 46 6.491 0.341 4.696 1.00 0.00 C ATOM 694 O LEU A 46 5.516 -0.395 4.848 1.00 0.00 O ATOM 695 CB LEU A 46 6.695 -0.683 2.423 1.00 0.00 C ATOM 696 CG LEU A 46 7.168 -2.137 2.433 1.00 0.00 C ATOM 697 CD1 LEU A 46 8.544 -2.256 1.796 1.00 0.00 C ATOM 698 CD2 LEU A 46 7.186 -2.683 3.853 1.00 0.00 C ATOM 0 H LEU A 46 8.810 -1.247 3.696 1.00 0.00 H new ATOM 0 HA LEU A 46 7.452 1.240 3.010 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.619 -0.671 2.595 1.00 0.00 H new ATOM 0 HB3 LEU A 46 6.863 -0.274 1.427 1.00 0.00 H new ATOM 0 HG LEU A 46 6.467 -2.730 1.846 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.864 -3.298 1.812 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.499 -1.906 0.765 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.257 -1.649 2.354 1.00 0.00 H new ATOM 0 HD21 LEU A 46 7.525 -3.719 3.840 1.00 0.00 H new ATOM 0 HD22 LEU A 46 7.864 -2.087 4.464 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.182 -2.635 4.274 1.00 0.00 H new ATOM 710 N VAL A 47 6.854 1.255 5.590 1.00 0.00 N ATOM 711 CA VAL A 47 6.109 1.450 6.828 1.00 0.00 C ATOM 712 C VAL A 47 5.389 2.794 6.830 1.00 0.00 C ATOM 713 O VAL A 47 4.345 2.952 7.465 1.00 0.00 O ATOM 714 CB VAL A 47 7.033 1.374 8.058 1.00 0.00 C ATOM 715 CG1 VAL A 47 7.637 -0.016 8.186 1.00 0.00 C ATOM 716 CG2 VAL A 47 8.123 2.432 7.971 1.00 0.00 C ATOM 0 H VAL A 47 7.659 1.872 5.480 1.00 0.00 H new ATOM 0 HA VAL A 47 5.374 0.647 6.885 1.00 0.00 H new ATOM 0 HB VAL A 47 6.439 1.570 8.951 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.287 -0.051 9.060 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.839 -0.751 8.297 1.00 0.00 H new ATOM 0 HG13 VAL A 47 8.218 -0.244 7.292 1.00 0.00 H new ATOM 0 HG21 VAL A 47 8.767 2.364 8.848 1.00 0.00 H new ATOM 0 HG22 VAL A 47 8.717 2.270 7.072 1.00 0.00 H new ATOM 0 HG23 VAL A 47 7.667 3.421 7.931 1.00 0.00 H new ATOM 726 N THR A 48 5.953 3.763 6.115 1.00 0.00 N ATOM 727 CA THR A 48 5.366 5.094 6.034 1.00 0.00 C ATOM 728 C THR A 48 4.601 5.280 4.728 1.00 0.00 C ATOM 729 O THR A 48 4.904 4.636 3.723 1.00 0.00 O ATOM 730 CB THR A 48 6.442 6.190 6.145 1.00 0.00 C ATOM 731 OG1 THR A 48 7.401 6.044 5.092 1.00 0.00 O ATOM 732 CG2 THR A 48 7.145 6.123 7.492 1.00 0.00 C ATOM 0 H THR A 48 6.816 3.650 5.584 1.00 0.00 H new ATOM 0 HA THR A 48 4.676 5.186 6.873 1.00 0.00 H new ATOM 0 HB THR A 48 5.952 7.160 6.057 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.199 5.592 5.437 1.00 0.00 H new ATOM 0 HG21 THR A 48 7.901 6.907 7.547 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.416 6.265 8.290 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.623 5.150 7.605 1.00 0.00 H new ATOM 740 N CYS A 49 3.609 6.163 4.749 1.00 0.00 N ATOM 741 CA CYS A 49 2.800 6.434 3.567 1.00 0.00 C ATOM 742 C CYS A 49 3.244 7.727 2.889 1.00 0.00 C ATOM 743 O CYS A 49 4.127 8.429 3.382 1.00 0.00 O ATOM 744 CB CYS A 49 1.320 6.525 3.945 1.00 0.00 C ATOM 745 SG CYS A 49 0.946 7.814 5.178 1.00 0.00 S ATOM 0 H CYS A 49 3.346 6.704 5.573 1.00 0.00 H new ATOM 0 HA CYS A 49 2.938 5.611 2.866 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.737 6.718 3.044 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.995 5.560 4.334 1.00 0.00 H new ATOM 0 HG CYS A 49 0.363 7.274 6.207 1.00 0.00 H new ATOM 750 N LYS A 50 2.624 8.036 1.755 1.00 0.00 N ATOM 751 CA LYS A 50 2.953 9.245 1.008 1.00 0.00 C ATOM 752 C LYS A 50 2.988 10.461 1.929 1.00 0.00 C ATOM 753 O LYS A 50 3.685 11.437 1.655 1.00 0.00 O ATOM 754 CB LYS A 50 1.934 9.470 -0.112 1.00 0.00 C ATOM 755 CG LYS A 50 2.186 10.732 -0.918 1.00 0.00 C ATOM 756 CD LYS A 50 0.970 11.118 -1.743 1.00 0.00 C ATOM 757 CE LYS A 50 0.039 12.036 -0.966 1.00 0.00 C ATOM 758 NZ LYS A 50 -0.517 11.368 0.243 1.00 0.00 N ATOM 0 H LYS A 50 1.891 7.466 1.333 1.00 0.00 H new ATOM 0 HA LYS A 50 3.943 9.114 0.570 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.949 8.611 -0.783 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.935 9.519 0.321 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.445 11.549 -0.245 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.041 10.579 -1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.292 11.615 -2.658 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.431 10.219 -2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.580 12.934 -0.668 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.778 12.356 -1.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.305 11.933 0.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.861 10.420 -0.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.226 11.284 0.966 1.00 0.00 H new ATOM 772 N GLN A 51 2.232 10.392 3.021 1.00 0.00 N ATOM 773 CA GLN A 51 2.179 11.488 3.982 1.00 0.00 C ATOM 774 C GLN A 51 3.307 11.373 5.001 1.00 0.00 C ATOM 775 O GLN A 51 4.226 12.193 5.020 1.00 0.00 O ATOM 776 CB GLN A 51 0.827 11.500 4.698 1.00 0.00 C ATOM 777 CG GLN A 51 0.913 11.938 6.151 1.00 0.00 C ATOM 778 CD GLN A 51 -0.348 12.632 6.627 1.00 0.00 C ATOM 779 OE1 GLN A 51 -0.373 13.851 6.797 1.00 0.00 O ATOM 780 NE2 GLN A 51 -1.404 11.857 6.844 1.00 0.00 N ATOM 0 H GLN A 51 1.649 9.590 3.262 1.00 0.00 H new ATOM 0 HA GLN A 51 2.302 12.424 3.436 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.149 12.167 4.166 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.392 10.501 4.653 1.00 0.00 H new ATOM 0 HG2 GLN A 51 1.103 11.067 6.778 1.00 0.00 H new ATOM 0 HG3 GLN A 51 1.762 12.611 6.274 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.338 10.851 6.690 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.281 12.268 7.165 1.00 0.00 H new ATOM 789 N CYS A 52 3.231 10.352 5.848 1.00 0.00 N ATOM 790 CA CYS A 52 4.245 10.131 6.872 1.00 0.00 C ATOM 791 C CYS A 52 5.647 10.196 6.272 1.00 0.00 C ATOM 792 O CYS A 52 6.497 10.956 6.736 1.00 0.00 O ATOM 793 CB CYS A 52 4.031 8.775 7.547 1.00 0.00 C ATOM 794 SG CYS A 52 2.589 8.718 8.659 1.00 0.00 S ATOM 0 H CYS A 52 2.478 9.664 5.845 1.00 0.00 H new ATOM 0 HA CYS A 52 4.150 10.920 7.618 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.913 8.012 6.777 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.925 8.519 8.115 1.00 0.00 H new ATOM 0 HG CYS A 52 2.083 7.520 8.653 1.00 0.00 H new ATOM 799 N ALA A 53 5.880 9.395 5.238 1.00 0.00 N ATOM 800 CA ALA A 53 7.177 9.363 4.573 1.00 0.00 C ATOM 801 C ALA A 53 7.720 10.773 4.362 1.00 0.00 C ATOM 802 O ALA A 53 8.896 11.037 4.609 1.00 0.00 O ATOM 803 CB ALA A 53 7.071 8.632 3.243 1.00 0.00 C ATOM 0 H ALA A 53 5.187 8.759 4.842 1.00 0.00 H new ATOM 0 HA ALA A 53 7.874 8.825 5.216 1.00 0.00 H new ATOM 0 HB1 ALA A 53 8.047 8.616 2.758 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.735 7.610 3.416 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.355 9.146 2.601 1.00 0.00 H new ATOM 809 N GLU A 54 6.856 11.673 3.903 1.00 0.00 N ATOM 810 CA GLU A 54 7.251 13.055 3.657 1.00 0.00 C ATOM 811 C GLU A 54 7.608 13.759 4.963 1.00 0.00 C ATOM 812 O GLU A 54 8.586 14.503 5.033 1.00 0.00 O ATOM 813 CB GLU A 54 6.127 13.812 2.948 1.00 0.00 C ATOM 814 CG GLU A 54 6.046 13.526 1.457 1.00 0.00 C ATOM 815 CD GLU A 54 5.197 14.538 0.714 1.00 0.00 C ATOM 816 OE1 GLU A 54 5.635 15.701 0.589 1.00 0.00 O ATOM 817 OE2 GLU A 54 4.095 14.168 0.258 1.00 0.00 O ATOM 0 H GLU A 54 5.878 11.470 3.694 1.00 0.00 H new ATOM 0 HA GLU A 54 8.133 13.045 3.016 1.00 0.00 H new ATOM 0 HB2 GLU A 54 5.176 13.551 3.412 1.00 0.00 H new ATOM 0 HB3 GLU A 54 6.271 14.882 3.097 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.052 13.522 1.036 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.633 12.529 1.304 1.00 0.00 H new ATOM 824 N ALA A 55 6.807 13.518 5.996 1.00 0.00 N ATOM 825 CA ALA A 55 7.038 14.127 7.300 1.00 0.00 C ATOM 826 C ALA A 55 8.370 13.675 7.889 1.00 0.00 C ATOM 827 O ALA A 55 9.152 14.490 8.379 1.00 0.00 O ATOM 828 CB ALA A 55 5.898 13.790 8.250 1.00 0.00 C ATOM 0 H ALA A 55 5.993 12.905 5.955 1.00 0.00 H new ATOM 0 HA ALA A 55 7.077 15.208 7.166 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.084 14.251 9.220 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.961 14.168 7.842 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.832 12.709 8.370 1.00 0.00 H new ATOM 834 N VAL A 56 8.622 12.371 7.838 1.00 0.00 N ATOM 835 CA VAL A 56 9.861 11.811 8.366 1.00 0.00 C ATOM 836 C VAL A 56 11.039 12.121 7.449 1.00 0.00 C ATOM 837 O VAL A 56 11.030 11.770 6.269 1.00 0.00 O ATOM 838 CB VAL A 56 9.754 10.285 8.547 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.724 9.945 9.614 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.407 9.615 7.227 1.00 0.00 C ATOM 0 H VAL A 56 7.985 11.683 7.437 1.00 0.00 H new ATOM 0 HA VAL A 56 10.029 12.275 9.338 1.00 0.00 H new ATOM 0 HB VAL A 56 10.722 9.907 8.876 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.662 8.863 9.728 1.00 0.00 H new ATOM 0 HG12 VAL A 56 9.021 10.393 10.562 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.750 10.335 9.317 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.336 8.537 7.374 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.452 9.996 6.866 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.184 9.831 6.494 1.00 0.00 H new ATOM 850 N ASP A 57 12.052 12.780 8.000 1.00 0.00 N ATOM 851 CA ASP A 57 13.240 13.137 7.233 1.00 0.00 C ATOM 852 C ASP A 57 14.099 11.907 6.958 1.00 0.00 C ATOM 853 O ASP A 57 14.748 11.810 5.917 1.00 0.00 O ATOM 854 CB ASP A 57 14.059 14.190 7.981 1.00 0.00 C ATOM 855 CG ASP A 57 14.996 14.952 7.065 1.00 0.00 C ATOM 856 OD1 ASP A 57 14.590 15.262 5.926 1.00 0.00 O ATOM 857 OD2 ASP A 57 16.137 15.237 7.487 1.00 0.00 O ATOM 0 H ASP A 57 12.075 13.078 8.975 1.00 0.00 H new ATOM 0 HA ASP A 57 12.915 13.552 6.279 1.00 0.00 H new ATOM 0 HB2 ASP A 57 13.383 14.892 8.470 1.00 0.00 H new ATOM 0 HB3 ASP A 57 14.638 13.705 8.767 1.00 0.00 H new ATOM 862 N LYS A 58 14.098 10.969 7.899 1.00 0.00 N ATOM 863 CA LYS A 58 14.877 9.744 7.760 1.00 0.00 C ATOM 864 C LYS A 58 14.111 8.546 8.313 1.00 0.00 C ATOM 865 O LYS A 58 13.309 8.682 9.238 1.00 0.00 O ATOM 866 CB LYS A 58 16.218 9.883 8.483 1.00 0.00 C ATOM 867 CG LYS A 58 16.084 10.063 9.985 1.00 0.00 C ATOM 868 CD LYS A 58 17.298 10.762 10.573 1.00 0.00 C ATOM 869 CE LYS A 58 17.233 12.266 10.360 1.00 0.00 C ATOM 870 NZ LYS A 58 16.348 12.930 11.357 1.00 0.00 N ATOM 0 H LYS A 58 13.566 11.034 8.767 1.00 0.00 H new ATOM 0 HA LYS A 58 15.059 9.578 6.698 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.822 8.998 8.284 1.00 0.00 H new ATOM 0 HB3 LYS A 58 16.757 10.736 8.070 1.00 0.00 H new ATOM 0 HG2 LYS A 58 15.187 10.643 10.204 1.00 0.00 H new ATOM 0 HG3 LYS A 58 15.958 9.090 10.459 1.00 0.00 H new ATOM 0 HD2 LYS A 58 17.362 10.547 11.640 1.00 0.00 H new ATOM 0 HD3 LYS A 58 18.204 10.367 10.114 1.00 0.00 H new ATOM 0 HE2 LYS A 58 18.236 12.686 10.429 1.00 0.00 H new ATOM 0 HE3 LYS A 58 16.868 12.475 9.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 16.330 13.954 11.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 15.384 12.548 11.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 16.710 12.752 12.316 1.00 0.00 H new ATOM 884 N CYS A 59 14.363 7.373 7.741 1.00 0.00 N ATOM 885 CA CYS A 59 13.698 6.151 8.177 1.00 0.00 C ATOM 886 C CYS A 59 13.475 6.162 9.687 1.00 0.00 C ATOM 887 O CYS A 59 14.417 6.143 10.479 1.00 0.00 O ATOM 888 CB CYS A 59 14.526 4.927 7.782 1.00 0.00 C ATOM 889 SG CYS A 59 13.645 3.343 7.966 1.00 0.00 S ATOM 0 H CYS A 59 15.023 7.243 6.974 1.00 0.00 H new ATOM 0 HA CYS A 59 12.727 6.099 7.684 1.00 0.00 H new ATOM 0 HB2 CYS A 59 14.844 5.036 6.745 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.430 4.901 8.391 1.00 0.00 H new ATOM 0 HG CYS A 59 14.491 2.411 8.291 1.00 0.00 H new ATOM 894 N PRO A 60 12.198 6.195 10.096 1.00 0.00 N ATOM 895 CA PRO A 60 11.820 6.208 11.512 1.00 0.00 C ATOM 896 C PRO A 60 12.110 4.880 12.202 1.00 0.00 C ATOM 897 O PRO A 60 11.686 4.652 13.335 1.00 0.00 O ATOM 898 CB PRO A 60 10.313 6.474 11.475 1.00 0.00 C ATOM 899 CG PRO A 60 9.873 5.973 10.143 1.00 0.00 C ATOM 900 CD PRO A 60 11.024 6.220 9.207 1.00 0.00 C ATOM 0 HA PRO A 60 12.384 6.950 12.077 1.00 0.00 H new ATOM 0 HB2 PRO A 60 9.799 5.954 12.283 1.00 0.00 H new ATOM 0 HB3 PRO A 60 10.095 7.536 11.590 1.00 0.00 H new ATOM 0 HG2 PRO A 60 9.626 4.912 10.187 1.00 0.00 H new ATOM 0 HG3 PRO A 60 8.977 6.495 9.806 1.00 0.00 H new ATOM 0 HD2 PRO A 60 11.087 5.452 8.436 1.00 0.00 H new ATOM 0 HD3 PRO A 60 10.928 7.178 8.695 1.00 0.00 H new ATOM 908 N MET A 61 12.836 4.006 11.512 1.00 0.00 N ATOM 909 CA MET A 61 13.184 2.700 12.061 1.00 0.00 C ATOM 910 C MET A 61 14.692 2.473 12.009 1.00 0.00 C ATOM 911 O MET A 61 15.278 1.917 12.939 1.00 0.00 O ATOM 912 CB MET A 61 12.463 1.592 11.292 1.00 0.00 C ATOM 913 CG MET A 61 10.959 1.793 11.202 1.00 0.00 C ATOM 914 SD MET A 61 10.053 0.236 11.134 1.00 0.00 S ATOM 915 CE MET A 61 8.880 0.468 12.468 1.00 0.00 C ATOM 0 H MET A 61 13.194 4.178 10.573 1.00 0.00 H new ATOM 0 HA MET A 61 12.866 2.675 13.103 1.00 0.00 H new ATOM 0 HB2 MET A 61 12.874 1.534 10.284 1.00 0.00 H new ATOM 0 HB3 MET A 61 12.665 0.636 11.774 1.00 0.00 H new ATOM 0 HG2 MET A 61 10.621 2.368 12.064 1.00 0.00 H new ATOM 0 HG3 MET A 61 10.728 2.383 10.315 1.00 0.00 H new ATOM 0 HE1 MET A 61 8.245 -0.414 12.552 1.00 0.00 H new ATOM 0 HE2 MET A 61 9.418 0.618 13.404 1.00 0.00 H new ATOM 0 HE3 MET A 61 8.262 1.341 12.261 1.00 0.00 H new ATOM 925 N CYS A 62 15.314 2.906 10.918 1.00 0.00 N ATOM 926 CA CYS A 62 16.753 2.749 10.745 1.00 0.00 C ATOM 927 C CYS A 62 17.472 4.083 10.931 1.00 0.00 C ATOM 928 O CYS A 62 18.692 4.126 11.086 1.00 0.00 O ATOM 929 CB CYS A 62 17.062 2.181 9.358 1.00 0.00 C ATOM 930 SG CYS A 62 15.975 0.807 8.859 1.00 0.00 S ATOM 0 H CYS A 62 14.844 3.369 10.140 1.00 0.00 H new ATOM 0 HA CYS A 62 17.111 2.053 11.504 1.00 0.00 H new ATOM 0 HB2 CYS A 62 16.979 2.981 8.623 1.00 0.00 H new ATOM 0 HB3 CYS A 62 18.096 1.837 9.340 1.00 0.00 H new ATOM 0 HG CYS A 62 16.059 0.632 7.574 1.00 0.00 H new ATOM 935 N TYR A 63 16.706 5.168 10.915 1.00 0.00 N ATOM 936 CA TYR A 63 17.269 6.503 11.080 1.00 0.00 C ATOM 937 C TYR A 63 18.140 6.879 9.885 1.00 0.00 C ATOM 938 O TYR A 63 19.054 7.696 9.999 1.00 0.00 O ATOM 939 CB TYR A 63 18.092 6.577 12.368 1.00 0.00 C ATOM 940 CG TYR A 63 17.348 6.088 13.590 1.00 0.00 C ATOM 941 CD1 TYR A 63 16.082 6.572 13.897 1.00 0.00 C ATOM 942 CD2 TYR A 63 17.911 5.143 14.439 1.00 0.00 C ATOM 943 CE1 TYR A 63 15.399 6.130 15.013 1.00 0.00 C ATOM 944 CE2 TYR A 63 17.235 4.694 15.557 1.00 0.00 C ATOM 945 CZ TYR A 63 15.980 5.190 15.840 1.00 0.00 C ATOM 946 OH TYR A 63 15.303 4.746 16.953 1.00 0.00 O ATOM 0 H TYR A 63 15.694 5.149 10.790 1.00 0.00 H new ATOM 0 HA TYR A 63 16.444 7.212 11.142 1.00 0.00 H new ATOM 0 HB2 TYR A 63 18.999 5.985 12.244 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.404 7.609 12.531 1.00 0.00 H new ATOM 0 HD1 TYR A 63 15.624 7.307 13.251 1.00 0.00 H new ATOM 0 HD2 TYR A 63 18.894 4.753 14.221 1.00 0.00 H new ATOM 0 HE1 TYR A 63 14.416 6.518 15.237 1.00 0.00 H new ATOM 0 HE2 TYR A 63 17.687 3.958 16.206 1.00 0.00 H new ATOM 0 HH TYR A 63 15.850 4.085 17.427 1.00 0.00 H new ATOM 956 N THR A 64 17.848 6.276 8.736 1.00 0.00 N ATOM 957 CA THR A 64 18.603 6.546 7.519 1.00 0.00 C ATOM 958 C THR A 64 17.962 7.668 6.711 1.00 0.00 C ATOM 959 O THR A 64 16.795 7.582 6.328 1.00 0.00 O ATOM 960 CB THR A 64 18.711 5.289 6.635 1.00 0.00 C ATOM 961 OG1 THR A 64 19.553 4.317 7.265 1.00 0.00 O ATOM 962 CG2 THR A 64 19.268 5.638 5.263 1.00 0.00 C ATOM 0 H THR A 64 17.094 5.598 8.623 1.00 0.00 H new ATOM 0 HA THR A 64 19.603 6.851 7.829 1.00 0.00 H new ATOM 0 HB THR A 64 17.711 4.874 6.508 1.00 0.00 H new ATOM 0 HG1 THR A 64 19.615 3.521 6.697 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.335 4.735 4.657 1.00 0.00 H new ATOM 0 HG22 THR A 64 18.608 6.355 4.774 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.260 6.075 5.374 1.00 0.00 H new ATOM 970 N VAL A 65 18.731 8.721 6.455 1.00 0.00 N ATOM 971 CA VAL A 65 18.238 9.860 5.691 1.00 0.00 C ATOM 972 C VAL A 65 17.476 9.403 4.452 1.00 0.00 C ATOM 973 O VAL A 65 17.996 8.640 3.638 1.00 0.00 O ATOM 974 CB VAL A 65 19.390 10.787 5.258 1.00 0.00 C ATOM 975 CG1 VAL A 65 18.864 11.928 4.401 1.00 0.00 C ATOM 976 CG2 VAL A 65 20.130 11.320 6.475 1.00 0.00 C ATOM 0 H VAL A 65 19.699 8.809 6.766 1.00 0.00 H new ATOM 0 HA VAL A 65 17.564 10.412 6.346 1.00 0.00 H new ATOM 0 HB VAL A 65 20.093 10.209 4.658 1.00 0.00 H new ATOM 0 HG11 VAL A 65 19.692 12.572 4.105 1.00 0.00 H new ATOM 0 HG12 VAL A 65 18.383 11.523 3.511 1.00 0.00 H new ATOM 0 HG13 VAL A 65 18.139 12.508 4.972 1.00 0.00 H new ATOM 0 HG21 VAL A 65 20.940 11.973 6.151 1.00 0.00 H new ATOM 0 HG22 VAL A 65 19.439 11.883 7.103 1.00 0.00 H new ATOM 0 HG23 VAL A 65 20.541 10.487 7.045 1.00 0.00 H new ATOM 986 N ILE A 66 16.241 9.874 4.317 1.00 0.00 N ATOM 987 CA ILE A 66 15.407 9.515 3.176 1.00 0.00 C ATOM 988 C ILE A 66 15.603 10.492 2.023 1.00 0.00 C ATOM 989 O ILE A 66 14.857 11.463 1.883 1.00 0.00 O ATOM 990 CB ILE A 66 13.916 9.480 3.558 1.00 0.00 C ATOM 991 CG1 ILE A 66 13.662 8.404 4.616 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.059 9.230 2.326 1.00 0.00 C ATOM 993 CD1 ILE A 66 12.494 8.714 5.525 1.00 0.00 C ATOM 0 H ILE A 66 15.796 10.505 4.983 1.00 0.00 H new ATOM 0 HA ILE A 66 15.716 8.519 2.860 1.00 0.00 H new ATOM 0 HB ILE A 66 13.642 10.448 3.978 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.481 7.452 4.118 1.00 0.00 H new ATOM 0 HG13 ILE A 66 14.560 8.282 5.221 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.008 9.208 2.613 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.221 10.028 1.602 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.333 8.274 1.880 1.00 0.00 H new ATOM 0 HD11 ILE A 66 12.373 7.909 6.249 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.681 9.650 6.051 1.00 0.00 H new ATOM 0 HD13 ILE A 66 11.585 8.807 4.931 1.00 0.00 H new ATOM 1005 N THR A 67 16.610 10.230 1.196 1.00 0.00 N ATOM 1006 CA THR A 67 16.904 11.086 0.053 1.00 0.00 C ATOM 1007 C THR A 67 16.008 10.746 -1.133 1.00 0.00 C ATOM 1008 O THR A 67 15.728 11.598 -1.976 1.00 0.00 O ATOM 1009 CB THR A 67 18.377 10.961 -0.378 1.00 0.00 C ATOM 1010 OG1 THR A 67 18.632 11.808 -1.504 1.00 0.00 O ATOM 1011 CG2 THR A 67 18.716 9.521 -0.735 1.00 0.00 C ATOM 0 H THR A 67 17.236 9.431 1.296 1.00 0.00 H new ATOM 0 HA THR A 67 16.711 12.112 0.368 1.00 0.00 H new ATOM 0 HB THR A 67 19.004 11.270 0.458 1.00 0.00 H new ATOM 0 HG1 THR A 67 19.571 11.724 -1.771 1.00 0.00 H new ATOM 0 HG21 THR A 67 19.762 9.457 -1.036 1.00 0.00 H new ATOM 0 HG22 THR A 67 18.549 8.882 0.132 1.00 0.00 H new ATOM 0 HG23 THR A 67 18.081 9.191 -1.557 1.00 0.00 H new ATOM 1019 N PHE A 68 15.561 9.496 -1.192 1.00 0.00 N ATOM 1020 CA PHE A 68 14.696 9.044 -2.275 1.00 0.00 C ATOM 1021 C PHE A 68 13.333 8.615 -1.740 1.00 0.00 C ATOM 1022 O PHE A 68 13.242 7.883 -0.754 1.00 0.00 O ATOM 1023 CB PHE A 68 15.350 7.883 -3.027 1.00 0.00 C ATOM 1024 CG PHE A 68 14.764 7.645 -4.389 1.00 0.00 C ATOM 1025 CD1 PHE A 68 15.065 8.490 -5.445 1.00 0.00 C ATOM 1026 CD2 PHE A 68 13.912 6.576 -4.614 1.00 0.00 C ATOM 1027 CE1 PHE A 68 14.526 8.274 -6.699 1.00 0.00 C ATOM 1028 CE2 PHE A 68 13.370 6.354 -5.866 1.00 0.00 C ATOM 1029 CZ PHE A 68 13.679 7.204 -6.911 1.00 0.00 C ATOM 0 H PHE A 68 15.784 8.778 -0.502 1.00 0.00 H new ATOM 0 HA PHE A 68 14.550 9.877 -2.962 1.00 0.00 H new ATOM 0 HB2 PHE A 68 16.417 8.082 -3.129 1.00 0.00 H new ATOM 0 HB3 PHE A 68 15.250 6.974 -2.434 1.00 0.00 H new ATOM 0 HD1 PHE A 68 15.729 9.327 -5.286 1.00 0.00 H new ATOM 0 HD2 PHE A 68 13.668 5.908 -3.801 1.00 0.00 H new ATOM 0 HE1 PHE A 68 14.767 8.942 -7.513 1.00 0.00 H new ATOM 0 HE2 PHE A 68 12.706 5.518 -6.027 1.00 0.00 H new ATOM 0 HZ PHE A 68 13.259 7.032 -7.891 1.00 0.00 H new ATOM 1039 N LYS A 69 12.274 9.075 -2.398 1.00 0.00 N ATOM 1040 CA LYS A 69 10.915 8.740 -1.991 1.00 0.00 C ATOM 1041 C LYS A 69 10.218 7.904 -3.060 1.00 0.00 C ATOM 1042 O LYS A 69 9.298 8.376 -3.727 1.00 0.00 O ATOM 1043 CB LYS A 69 10.112 10.015 -1.721 1.00 0.00 C ATOM 1044 CG LYS A 69 10.787 10.964 -0.747 1.00 0.00 C ATOM 1045 CD LYS A 69 10.385 10.668 0.689 1.00 0.00 C ATOM 1046 CE LYS A 69 10.816 11.783 1.629 1.00 0.00 C ATOM 1047 NZ LYS A 69 10.132 13.068 1.317 1.00 0.00 N ATOM 0 H LYS A 69 12.331 9.681 -3.216 1.00 0.00 H new ATOM 0 HA LYS A 69 10.971 8.153 -1.074 1.00 0.00 H new ATOM 0 HB2 LYS A 69 9.944 10.535 -2.664 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.133 9.741 -1.329 1.00 0.00 H new ATOM 0 HG2 LYS A 69 11.869 10.881 -0.847 1.00 0.00 H new ATOM 0 HG3 LYS A 69 10.522 11.992 -0.996 1.00 0.00 H new ATOM 0 HD2 LYS A 69 9.304 10.540 0.746 1.00 0.00 H new ATOM 0 HD3 LYS A 69 10.835 9.728 1.008 1.00 0.00 H new ATOM 0 HE2 LYS A 69 10.597 11.496 2.657 1.00 0.00 H new ATOM 0 HE3 LYS A 69 11.895 11.920 1.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 10.161 13.688 2.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 10.614 13.534 0.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 9.142 12.881 1.059 1.00 0.00 H new ATOM 1061 N GLN A 70 10.662 6.661 -3.215 1.00 0.00 N ATOM 1062 CA GLN A 70 10.079 5.760 -4.202 1.00 0.00 C ATOM 1063 C GLN A 70 8.602 5.516 -3.912 1.00 0.00 C ATOM 1064 O GLN A 70 8.153 5.644 -2.772 1.00 0.00 O ATOM 1065 CB GLN A 70 10.834 4.430 -4.219 1.00 0.00 C ATOM 1066 CG GLN A 70 10.836 3.748 -5.578 1.00 0.00 C ATOM 1067 CD GLN A 70 9.544 3.007 -5.860 1.00 0.00 C ATOM 1068 OE1 GLN A 70 8.858 3.285 -6.844 1.00 0.00 O ATOM 1069 NE2 GLN A 70 9.206 2.057 -4.997 1.00 0.00 N ATOM 0 H GLN A 70 11.423 6.255 -2.670 1.00 0.00 H new ATOM 0 HA GLN A 70 10.165 6.231 -5.181 1.00 0.00 H new ATOM 0 HB2 GLN A 70 11.864 4.603 -3.907 1.00 0.00 H new ATOM 0 HB3 GLN A 70 10.387 3.759 -3.486 1.00 0.00 H new ATOM 0 HG2 GLN A 70 10.999 4.495 -6.355 1.00 0.00 H new ATOM 0 HG3 GLN A 70 11.670 3.048 -5.628 1.00 0.00 H new ATOM 0 HE21 GLN A 70 9.805 1.860 -4.195 1.00 0.00 H new ATOM 0 HE22 GLN A 70 8.348 1.524 -5.136 1.00 0.00 H new ATOM 1078 N LYS A 71 7.850 5.164 -4.949 1.00 0.00 N ATOM 1079 CA LYS A 71 6.423 4.900 -4.806 1.00 0.00 C ATOM 1080 C LYS A 71 6.069 3.517 -5.343 1.00 0.00 C ATOM 1081 O LYS A 71 5.735 3.364 -6.519 1.00 0.00 O ATOM 1082 CB LYS A 71 5.610 5.968 -5.541 1.00 0.00 C ATOM 1083 CG LYS A 71 5.885 7.382 -5.058 1.00 0.00 C ATOM 1084 CD LYS A 71 4.816 8.351 -5.533 1.00 0.00 C ATOM 1085 CE LYS A 71 3.538 8.214 -4.719 1.00 0.00 C ATOM 1086 NZ LYS A 71 3.631 8.928 -3.416 1.00 0.00 N ATOM 0 H LYS A 71 8.205 5.055 -5.899 1.00 0.00 H new ATOM 0 HA LYS A 71 6.177 4.932 -3.744 1.00 0.00 H new ATOM 0 HB2 LYS A 71 5.828 5.909 -6.607 1.00 0.00 H new ATOM 0 HB3 LYS A 71 4.549 5.752 -5.420 1.00 0.00 H new ATOM 0 HG2 LYS A 71 5.930 7.393 -3.969 1.00 0.00 H new ATOM 0 HG3 LYS A 71 6.860 7.708 -5.420 1.00 0.00 H new ATOM 0 HD2 LYS A 71 5.189 9.372 -5.457 1.00 0.00 H new ATOM 0 HD3 LYS A 71 4.600 8.168 -6.586 1.00 0.00 H new ATOM 0 HE2 LYS A 71 2.699 8.610 -5.291 1.00 0.00 H new ATOM 0 HE3 LYS A 71 3.332 7.159 -4.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 3.095 8.405 -2.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 4.628 8.994 -3.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 3.235 9.885 -3.515 1.00 0.00 H new ATOM 1100 N ILE A 72 6.142 2.514 -4.475 1.00 0.00 N ATOM 1101 CA ILE A 72 5.826 1.145 -4.863 1.00 0.00 C ATOM 1102 C ILE A 72 4.394 1.035 -5.377 1.00 0.00 C ATOM 1103 O ILE A 72 4.136 0.388 -6.392 1.00 0.00 O ATOM 1104 CB ILE A 72 6.013 0.169 -3.686 1.00 0.00 C ATOM 1105 CG1 ILE A 72 5.104 0.563 -2.519 1.00 0.00 C ATOM 1106 CG2 ILE A 72 7.469 0.144 -3.245 1.00 0.00 C ATOM 1107 CD1 ILE A 72 5.269 -0.319 -1.301 1.00 0.00 C ATOM 0 H ILE A 72 6.417 2.623 -3.499 1.00 0.00 H new ATOM 0 HA ILE A 72 6.518 0.876 -5.661 1.00 0.00 H new ATOM 0 HB ILE A 72 5.736 -0.832 -4.016 1.00 0.00 H new ATOM 0 HG12 ILE A 72 5.311 1.596 -2.240 1.00 0.00 H new ATOM 0 HG13 ILE A 72 4.066 0.524 -2.848 1.00 0.00 H new ATOM 0 HG21 ILE A 72 7.585 -0.550 -2.413 1.00 0.00 H new ATOM 0 HG22 ILE A 72 8.096 -0.178 -4.077 1.00 0.00 H new ATOM 0 HG23 ILE A 72 7.771 1.143 -2.929 1.00 0.00 H new ATOM 0 HD11 ILE A 72 4.595 0.018 -0.514 1.00 0.00 H new ATOM 0 HD12 ILE A 72 5.033 -1.350 -1.564 1.00 0.00 H new ATOM 0 HD13 ILE A 72 6.298 -0.261 -0.947 1.00 0.00 H new