USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=17 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 30:sc= 0.416 USER MOD Set 1.2: A 45 HIS :FLIP no HE2:sc= -1.89 F(o=-5.8!,f=-0.77) USER MOD Set 1.3: A 59 CYS SG : rot -146:sc= 0.849 USER MOD Set 1.4: A 62 CYS SG : rot 171:sc= -0.145 USER MOD Set 2.1: A 28 CYS SG : rot 137:sc= 0.554 USER MOD Set 2.2: A 31 CYS SG : rot -50:sc= 1.15 USER MOD Set 2.3: A 49 CYS SG : rot -124:sc= -0.536 USER MOD Set 2.4: A 52 CYS SG : rot 94:sc= 0.382 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= 0.0275 F(o=-0.67,f=0.027) USER MOD Single : A 48 THR OG1 : rot -102:sc= 0.692 USER MOD Single : A 50 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0335) USER MOD Single : A 51 GLN : amide:sc= -0.444 X(o=-0.44,f=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 MET CE :methyl 166:sc= -0.634 (180deg=-1.18) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 48:sc= 0.0792 USER MOD Single : A 67 THR OG1 : rot -47:sc= 1.11 USER MOD Single : A 69 LYS NZ :NH3+ 147:sc= 0.233 (180deg=-0.448) USER MOD Single : A 70 GLN : amide:sc= -4.48! C(o=-4.5!,f=-4.4!) USER MOD Single : A 71 LYS NZ :NH3+ -117:sc= -0.159 (180deg=-2.06!) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 0.097 -2.272 6.503 1.00 0.00 N ATOM 397 CA LEU A 27 -0.055 -0.843 6.253 1.00 0.00 C ATOM 398 C LEU A 27 0.895 -0.032 7.129 1.00 0.00 C ATOM 399 O LEU A 27 1.709 -0.592 7.864 1.00 0.00 O ATOM 400 CB LEU A 27 -1.500 -0.411 6.511 1.00 0.00 C ATOM 401 CG LEU A 27 -1.931 -0.353 7.977 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.133 -1.346 8.808 1.00 0.00 C ATOM 403 CD2 LEU A 27 -1.767 1.057 8.526 1.00 0.00 C ATOM 0 HA LEU A 27 0.193 -0.654 5.209 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.648 0.575 6.070 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.163 -1.098 5.985 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.985 -0.625 8.037 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.454 -1.290 9.848 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.301 -2.354 8.430 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.072 -1.106 8.742 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.078 1.079 9.570 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.722 1.357 8.453 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.383 1.746 7.949 1.00 0.00 H new ATOM 415 N CYS A 28 0.784 1.289 7.048 1.00 0.00 N ATOM 416 CA CYS A 28 1.630 2.178 7.835 1.00 0.00 C ATOM 417 C CYS A 28 1.783 1.661 9.262 1.00 0.00 C ATOM 418 O CYS A 28 1.071 0.750 9.685 1.00 0.00 O ATOM 419 CB CYS A 28 1.045 3.591 7.852 1.00 0.00 C ATOM 420 SG CYS A 28 2.214 4.874 8.405 1.00 0.00 S ATOM 0 H CYS A 28 0.116 1.768 6.445 1.00 0.00 H new ATOM 0 HA CYS A 28 2.616 2.206 7.370 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.696 3.840 6.850 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.173 3.604 8.505 1.00 0.00 H new ATOM 0 HG CYS A 28 2.114 5.915 7.632 1.00 0.00 H new ATOM 425 N LYS A 29 2.717 2.250 10.001 1.00 0.00 N ATOM 426 CA LYS A 29 2.964 1.852 11.382 1.00 0.00 C ATOM 427 C LYS A 29 2.934 3.062 12.311 1.00 0.00 C ATOM 428 O LYS A 29 2.650 2.934 13.502 1.00 0.00 O ATOM 429 CB LYS A 29 4.315 1.142 11.496 1.00 0.00 C ATOM 430 CG LYS A 29 5.491 1.996 11.054 1.00 0.00 C ATOM 431 CD LYS A 29 6.050 2.814 12.205 1.00 0.00 C ATOM 432 CE LYS A 29 6.651 1.923 13.282 1.00 0.00 C ATOM 433 NZ LYS A 29 7.489 2.697 14.238 1.00 0.00 N ATOM 0 H LYS A 29 3.316 3.005 9.667 1.00 0.00 H new ATOM 0 HA LYS A 29 2.173 1.165 11.683 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.468 0.835 12.531 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.290 0.233 10.894 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.274 1.356 10.647 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.176 2.663 10.252 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.812 3.498 11.830 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.257 3.425 12.637 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.851 1.420 13.825 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.256 1.146 12.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.880 2.054 14.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.267 3.157 13.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.906 3.422 14.703 1.00 0.00 H new ATOM 447 N ILE A 30 3.228 4.234 11.758 1.00 0.00 N ATOM 448 CA ILE A 30 3.231 5.466 12.537 1.00 0.00 C ATOM 449 C ILE A 30 1.811 5.957 12.795 1.00 0.00 C ATOM 450 O ILE A 30 1.388 6.090 13.944 1.00 0.00 O ATOM 451 CB ILE A 30 4.026 6.578 11.828 1.00 0.00 C ATOM 452 CG1 ILE A 30 5.521 6.252 11.837 1.00 0.00 C ATOM 453 CG2 ILE A 30 3.767 7.921 12.494 1.00 0.00 C ATOM 454 CD1 ILE A 30 6.000 5.580 10.569 1.00 0.00 C ATOM 0 H ILE A 30 3.467 4.356 10.774 1.00 0.00 H new ATOM 0 HA ILE A 30 3.712 5.237 13.488 1.00 0.00 H new ATOM 0 HB ILE A 30 3.693 6.638 10.792 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.085 7.173 11.986 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.738 5.604 12.686 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.336 8.697 11.982 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.704 8.155 12.440 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.076 7.875 13.538 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.068 5.378 10.645 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.463 4.642 10.429 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.814 6.235 9.718 1.00 0.00 H new ATOM 466 N CYS A 31 1.078 6.223 11.720 1.00 0.00 N ATOM 467 CA CYS A 31 -0.296 6.699 11.828 1.00 0.00 C ATOM 468 C CYS A 31 -1.276 5.529 11.841 1.00 0.00 C ATOM 469 O CYS A 31 -2.357 5.619 12.424 1.00 0.00 O ATOM 470 CB CYS A 31 -0.625 7.641 10.669 1.00 0.00 C ATOM 471 SG CYS A 31 -0.703 6.822 9.044 1.00 0.00 S ATOM 0 H CYS A 31 1.413 6.117 10.762 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.393 7.243 12.767 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.582 8.123 10.867 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.127 8.429 10.631 1.00 0.00 H new ATOM 0 HG CYS A 31 0.370 6.110 8.865 1.00 0.00 H new ATOM 476 N MET A 32 -0.891 4.434 11.195 1.00 0.00 N ATOM 477 CA MET A 32 -1.735 3.246 11.134 1.00 0.00 C ATOM 478 C MET A 32 -3.123 3.592 10.604 1.00 0.00 C ATOM 479 O MET A 32 -4.134 3.142 11.144 1.00 0.00 O ATOM 480 CB MET A 32 -1.850 2.604 12.518 1.00 0.00 C ATOM 481 CG MET A 32 -0.570 1.931 12.984 1.00 0.00 C ATOM 482 SD MET A 32 -0.875 0.596 14.157 1.00 0.00 S ATOM 483 CE MET A 32 -0.936 -0.816 13.056 1.00 0.00 C ATOM 0 H MET A 32 -0.000 4.344 10.706 1.00 0.00 H new ATOM 0 HA MET A 32 -1.271 2.536 10.450 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.133 3.368 13.242 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.653 1.867 12.502 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.037 1.535 12.120 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.079 2.674 13.446 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.119 -1.721 13.635 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.740 -0.679 12.333 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.014 -0.908 12.529 1.00 0.00 H new ATOM 493 N ASP A 33 -3.164 4.394 9.546 1.00 0.00 N ATOM 494 CA ASP A 33 -4.428 4.800 8.943 1.00 0.00 C ATOM 495 C ASP A 33 -4.378 4.653 7.425 1.00 0.00 C ATOM 496 O ASP A 33 -5.290 4.093 6.816 1.00 0.00 O ATOM 497 CB ASP A 33 -4.755 6.247 9.317 1.00 0.00 C ATOM 498 CG ASP A 33 -6.243 6.533 9.277 1.00 0.00 C ATOM 499 OD1 ASP A 33 -6.787 6.688 8.164 1.00 0.00 O ATOM 500 OD2 ASP A 33 -6.863 6.603 10.359 1.00 0.00 O ATOM 0 H ASP A 33 -2.336 4.776 9.088 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.212 4.148 9.328 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.375 6.456 10.317 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.240 6.921 8.633 1.00 0.00 H new ATOM 505 N ARG A 34 -3.309 5.160 6.821 1.00 0.00 N ATOM 506 CA ARG A 34 -3.141 5.087 5.375 1.00 0.00 C ATOM 507 C ARG A 34 -2.456 3.784 4.972 1.00 0.00 C ATOM 508 O ARG A 34 -2.204 2.919 5.810 1.00 0.00 O ATOM 509 CB ARG A 34 -2.327 6.281 4.873 1.00 0.00 C ATOM 510 CG ARG A 34 -2.820 7.619 5.399 1.00 0.00 C ATOM 511 CD ARG A 34 -3.819 8.258 4.447 1.00 0.00 C ATOM 512 NE ARG A 34 -4.793 9.086 5.151 1.00 0.00 N ATOM 513 CZ ARG A 34 -5.991 9.388 4.662 1.00 0.00 C ATOM 514 NH1 ARG A 34 -6.360 8.931 3.473 1.00 0.00 N ATOM 515 NH2 ARG A 34 -6.823 10.148 5.363 1.00 0.00 N ATOM 0 H ARG A 34 -2.546 5.626 7.311 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.130 5.113 4.918 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.285 6.148 5.164 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.354 6.296 3.783 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.284 7.479 6.375 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.973 8.289 5.543 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.286 8.867 3.717 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.340 7.478 3.892 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.540 9.453 6.069 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -5.724 8.346 2.931 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -7.280 9.164 3.100 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -6.543 10.501 6.278 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -7.742 10.379 4.987 1.00 0.00 H new ATOM 529 N ASN A 35 -2.157 3.653 3.684 1.00 0.00 N ATOM 530 CA ASN A 35 -1.501 2.456 3.170 1.00 0.00 C ATOM 531 C ASN A 35 -0.068 2.760 2.745 1.00 0.00 C ATOM 532 O ASN A 35 0.210 3.814 2.171 1.00 0.00 O ATOM 533 CB ASN A 35 -2.286 1.888 1.985 1.00 0.00 C ATOM 534 CG ASN A 35 -2.328 2.844 0.808 1.00 0.00 C ATOM 535 OD1 ASN A 35 -3.170 3.866 0.906 1.00 0.00 O flip ATOM 536 ND2 ASN A 35 -1.612 2.665 -0.177 1.00 0.00 N flip ATOM 0 H ASN A 35 -2.358 4.360 2.977 1.00 0.00 H new ATOM 0 HA ASN A 35 -1.475 1.715 3.969 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -1.833 0.948 1.670 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.304 1.661 2.302 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -0.979 1.865 -0.209 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -1.651 3.316 -0.961 1.00 0.00 H new ATOM 543 N ILE A 36 0.838 1.831 3.031 1.00 0.00 N ATOM 544 CA ILE A 36 2.242 1.999 2.677 1.00 0.00 C ATOM 545 C ILE A 36 2.459 1.801 1.181 1.00 0.00 C ATOM 546 O ILE A 36 2.314 0.694 0.664 1.00 0.00 O ATOM 547 CB ILE A 36 3.139 1.014 3.450 1.00 0.00 C ATOM 548 CG1 ILE A 36 2.556 -0.399 3.385 1.00 0.00 C ATOM 549 CG2 ILE A 36 3.295 1.462 4.896 1.00 0.00 C ATOM 550 CD1 ILE A 36 3.608 -1.486 3.382 1.00 0.00 C ATOM 0 H ILE A 36 0.625 0.954 3.507 1.00 0.00 H new ATOM 0 HA ILE A 36 2.517 3.018 2.949 1.00 0.00 H new ATOM 0 HB ILE A 36 4.125 1.002 2.985 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.892 -0.549 4.236 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.947 -0.491 2.486 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.931 0.756 5.429 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.750 2.452 4.923 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.316 1.499 5.373 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.123 -2.461 3.335 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.258 -1.361 2.516 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.202 -1.420 4.294 1.00 0.00 H new ATOM 562 N ALA A 37 2.811 2.881 0.492 1.00 0.00 N ATOM 563 CA ALA A 37 3.053 2.825 -0.945 1.00 0.00 C ATOM 564 C ALA A 37 4.333 3.567 -1.315 1.00 0.00 C ATOM 565 O ALA A 37 4.497 4.011 -2.452 1.00 0.00 O ATOM 566 CB ALA A 37 1.867 3.404 -1.702 1.00 0.00 C ATOM 0 H ALA A 37 2.935 3.805 0.905 1.00 0.00 H new ATOM 0 HA ALA A 37 3.176 1.780 -1.228 1.00 0.00 H new ATOM 0 HB1 ALA A 37 2.061 3.356 -2.774 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.971 2.829 -1.469 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.718 4.443 -1.406 1.00 0.00 H new ATOM 572 N ILE A 38 5.235 3.698 -0.349 1.00 0.00 N ATOM 573 CA ILE A 38 6.501 4.386 -0.575 1.00 0.00 C ATOM 574 C ILE A 38 7.624 3.752 0.239 1.00 0.00 C ATOM 575 O ILE A 38 7.404 3.266 1.348 1.00 0.00 O ATOM 576 CB ILE A 38 6.401 5.880 -0.214 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.310 6.556 -1.047 1.00 0.00 C ATOM 578 CG2 ILE A 38 7.742 6.567 -0.429 1.00 0.00 C ATOM 579 CD1 ILE A 38 5.683 6.733 -2.502 1.00 0.00 C ATOM 0 H ILE A 38 5.114 3.337 0.597 1.00 0.00 H new ATOM 0 HA ILE A 38 6.727 4.291 -1.637 1.00 0.00 H new ATOM 0 HB ILE A 38 6.134 5.968 0.839 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.397 5.964 -0.984 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.088 7.532 -0.616 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.656 7.622 -0.170 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.496 6.098 0.203 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.035 6.473 -1.475 1.00 0.00 H new ATOM 0 HD11 ILE A 38 4.863 7.218 -3.031 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.578 7.350 -2.576 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.877 5.758 -2.949 1.00 0.00 H new ATOM 591 N VAL A 39 8.830 3.760 -0.321 1.00 0.00 N ATOM 592 CA VAL A 39 9.989 3.189 0.354 1.00 0.00 C ATOM 593 C VAL A 39 11.043 4.254 0.633 1.00 0.00 C ATOM 594 O VAL A 39 10.871 5.421 0.279 1.00 0.00 O ATOM 595 CB VAL A 39 10.624 2.061 -0.481 1.00 0.00 C ATOM 596 CG1 VAL A 39 9.550 1.135 -1.032 1.00 0.00 C ATOM 597 CG2 VAL A 39 11.468 2.641 -1.606 1.00 0.00 C ATOM 0 H VAL A 39 9.029 4.155 -1.240 1.00 0.00 H new ATOM 0 HA VAL A 39 9.634 2.777 1.299 1.00 0.00 H new ATOM 0 HB VAL A 39 11.277 1.476 0.167 1.00 0.00 H new ATOM 0 HG11 VAL A 39 10.017 0.344 -1.619 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.992 0.693 -0.206 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.870 1.704 -1.666 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.909 1.830 -2.185 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.840 3.251 -2.255 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.261 3.259 -1.185 1.00 0.00 H new ATOM 607 N PHE A 40 12.136 3.845 1.269 1.00 0.00 N ATOM 608 CA PHE A 40 13.219 4.765 1.596 1.00 0.00 C ATOM 609 C PHE A 40 14.503 4.375 0.869 1.00 0.00 C ATOM 610 O PHE A 40 14.629 3.259 0.364 1.00 0.00 O ATOM 611 CB PHE A 40 13.461 4.784 3.107 1.00 0.00 C ATOM 612 CG PHE A 40 12.314 5.355 3.891 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.655 6.492 3.451 1.00 0.00 C ATOM 614 CD2 PHE A 40 11.894 4.754 5.067 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.600 7.019 4.171 1.00 0.00 C ATOM 616 CE2 PHE A 40 10.839 5.277 5.791 1.00 0.00 C ATOM 617 CZ PHE A 40 10.190 6.410 5.342 1.00 0.00 C ATOM 0 H PHE A 40 12.295 2.883 1.568 1.00 0.00 H new ATOM 0 HA PHE A 40 12.926 5.763 1.269 1.00 0.00 H new ATOM 0 HB2 PHE A 40 13.654 3.767 3.449 1.00 0.00 H new ATOM 0 HB3 PHE A 40 14.359 5.366 3.316 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.969 6.971 2.536 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.397 3.867 5.422 1.00 0.00 H new ATOM 0 HE1 PHE A 40 10.096 7.907 3.819 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.523 4.800 6.707 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.364 6.819 5.905 1.00 0.00 H new ATOM 627 N VAL A 41 15.453 5.303 0.820 1.00 0.00 N ATOM 628 CA VAL A 41 16.728 5.057 0.155 1.00 0.00 C ATOM 629 C VAL A 41 17.895 5.531 1.013 1.00 0.00 C ATOM 630 O VAL A 41 17.851 6.593 1.634 1.00 0.00 O ATOM 631 CB VAL A 41 16.792 5.760 -1.213 1.00 0.00 C ATOM 632 CG1 VAL A 41 18.185 5.638 -1.812 1.00 0.00 C ATOM 633 CG2 VAL A 41 15.745 5.187 -2.156 1.00 0.00 C ATOM 0 H VAL A 41 15.364 6.232 1.232 1.00 0.00 H new ATOM 0 HA VAL A 41 16.805 3.980 0.005 1.00 0.00 H new ATOM 0 HB VAL A 41 16.577 6.819 -1.068 1.00 0.00 H new ATOM 0 HG11 VAL A 41 18.211 6.141 -2.779 1.00 0.00 H new ATOM 0 HG12 VAL A 41 18.911 6.101 -1.143 1.00 0.00 H new ATOM 0 HG13 VAL A 41 18.433 4.585 -1.944 1.00 0.00 H new ATOM 0 HG21 VAL A 41 15.805 5.696 -3.118 1.00 0.00 H new ATOM 0 HG22 VAL A 41 15.926 4.121 -2.297 1.00 0.00 H new ATOM 0 HG23 VAL A 41 14.753 5.333 -1.730 1.00 0.00 H new ATOM 643 N PRO A 42 18.967 4.725 1.051 1.00 0.00 N ATOM 644 CA PRO A 42 19.031 3.458 0.317 1.00 0.00 C ATOM 645 C PRO A 42 18.096 2.403 0.899 1.00 0.00 C ATOM 646 O PRO A 42 17.311 1.788 0.177 1.00 0.00 O ATOM 647 CB PRO A 42 20.491 3.027 0.480 1.00 0.00 C ATOM 648 CG PRO A 42 20.941 3.684 1.738 1.00 0.00 C ATOM 649 CD PRO A 42 20.199 4.989 1.813 1.00 0.00 C ATOM 0 HA PRO A 42 18.719 3.572 -0.721 1.00 0.00 H new ATOM 0 HB2 PRO A 42 20.579 1.943 0.546 1.00 0.00 H new ATOM 0 HB3 PRO A 42 21.095 3.344 -0.370 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.721 3.060 2.604 1.00 0.00 H new ATOM 0 HG3 PRO A 42 22.019 3.848 1.729 1.00 0.00 H new ATOM 0 HD2 PRO A 42 19.982 5.269 2.844 1.00 0.00 H new ATOM 0 HD3 PRO A 42 20.775 5.805 1.376 1.00 0.00 H new ATOM 657 N CYS A 43 18.184 2.199 2.209 1.00 0.00 N ATOM 658 CA CYS A 43 17.346 1.219 2.889 1.00 0.00 C ATOM 659 C CYS A 43 15.889 1.358 2.459 1.00 0.00 C ATOM 660 O CYS A 43 15.240 2.363 2.744 1.00 0.00 O ATOM 661 CB CYS A 43 17.461 1.383 4.406 1.00 0.00 C ATOM 662 SG CYS A 43 16.655 2.884 5.053 1.00 0.00 S ATOM 0 H CYS A 43 18.828 2.700 2.821 1.00 0.00 H new ATOM 0 HA CYS A 43 17.695 0.224 2.611 1.00 0.00 H new ATOM 0 HB2 CYS A 43 17.022 0.510 4.890 1.00 0.00 H new ATOM 0 HB3 CYS A 43 18.516 1.403 4.680 1.00 0.00 H new ATOM 0 HG CYS A 43 15.640 3.191 4.300 1.00 0.00 H new ATOM 667 N GLY A 44 15.380 0.339 1.772 1.00 0.00 N ATOM 668 CA GLY A 44 14.003 0.367 1.314 1.00 0.00 C ATOM 669 C GLY A 44 13.037 -0.172 2.350 1.00 0.00 C ATOM 670 O GLY A 44 12.930 -1.385 2.537 1.00 0.00 O ATOM 0 H GLY A 44 15.897 -0.505 1.525 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.728 1.391 1.063 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.915 -0.220 0.400 1.00 0.00 H new ATOM 674 N HIS A 45 12.333 0.729 3.026 1.00 0.00 N ATOM 675 CA HIS A 45 11.371 0.337 4.050 1.00 0.00 C ATOM 676 C HIS A 45 10.017 0.996 3.804 1.00 0.00 C ATOM 677 O HIS A 45 9.888 2.219 3.875 1.00 0.00 O ATOM 678 CB HIS A 45 11.890 0.713 5.438 1.00 0.00 C ATOM 679 CG HIS A 45 13.070 -0.098 5.876 1.00 0.00 C ATOM 680 ND1 HIS A 45 13.156 -1.381 6.297 1.00 0.00 N flip ATOM 681 CD2 HIS A 45 14.355 0.403 5.914 1.00 0.00 C flip ATOM 682 CE1 HIS A 45 14.477 -1.630 6.578 1.00 0.00 C flip ATOM 683 NE2 HIS A 45 15.179 -0.538 6.338 1.00 0.00 N flip ATOM 0 H HIS A 45 12.410 1.736 2.884 1.00 0.00 H new ATOM 0 HA HIS A 45 11.244 -0.744 3.999 1.00 0.00 H new ATOM 0 HB2 HIS A 45 12.163 1.768 5.441 1.00 0.00 H new ATOM 0 HB3 HIS A 45 11.086 0.590 6.163 1.00 0.00 H new ATOM 0 HD1 HIS A 45 12.383 -2.041 6.389 1.00 0.00 H new ATOM 0 HD2 HIS A 45 14.642 1.407 5.640 1.00 0.00 H new ATOM 0 HE1 HIS A 45 14.877 -2.567 6.937 1.00 0.00 H new ATOM 691 N LEU A 46 9.010 0.179 3.515 1.00 0.00 N ATOM 692 CA LEU A 46 7.665 0.682 3.258 1.00 0.00 C ATOM 693 C LEU A 46 6.837 0.702 4.539 1.00 0.00 C ATOM 694 O LEU A 46 5.641 0.412 4.521 1.00 0.00 O ATOM 695 CB LEU A 46 6.971 -0.178 2.201 1.00 0.00 C ATOM 696 CG LEU A 46 7.329 -1.664 2.204 1.00 0.00 C ATOM 697 CD1 LEU A 46 8.693 -1.886 1.567 1.00 0.00 C ATOM 698 CD2 LEU A 46 7.305 -2.216 3.622 1.00 0.00 C ATOM 0 H LEU A 46 9.100 -0.835 3.453 1.00 0.00 H new ATOM 0 HA LEU A 46 7.750 1.703 2.887 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.893 -0.084 2.335 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.206 0.230 1.218 1.00 0.00 H new ATOM 0 HG LEU A 46 6.584 -2.198 1.615 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.931 -2.950 1.578 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.676 -1.529 0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.450 -1.339 2.129 1.00 0.00 H new ATOM 0 HD21 LEU A 46 7.562 -3.275 3.605 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.028 -1.677 4.235 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.308 -2.092 4.044 1.00 0.00 H new ATOM 710 N VAL A 47 7.482 1.048 5.649 1.00 0.00 N ATOM 711 CA VAL A 47 6.805 1.109 6.938 1.00 0.00 C ATOM 712 C VAL A 47 5.866 2.308 7.010 1.00 0.00 C ATOM 713 O VAL A 47 4.803 2.244 7.629 1.00 0.00 O ATOM 714 CB VAL A 47 7.814 1.190 8.099 1.00 0.00 C ATOM 715 CG1 VAL A 47 8.464 -0.164 8.338 1.00 0.00 C ATOM 716 CG2 VAL A 47 8.865 2.253 7.817 1.00 0.00 C ATOM 0 H VAL A 47 8.472 1.290 5.681 1.00 0.00 H new ATOM 0 HA VAL A 47 6.225 0.191 7.034 1.00 0.00 H new ATOM 0 HB VAL A 47 7.277 1.473 9.005 1.00 0.00 H new ATOM 0 HG11 VAL A 47 9.174 -0.087 9.162 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.697 -0.897 8.588 1.00 0.00 H new ATOM 0 HG13 VAL A 47 8.988 -0.480 7.436 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.570 2.297 8.647 1.00 0.00 H new ATOM 0 HG22 VAL A 47 9.399 2.002 6.900 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.380 3.222 7.701 1.00 0.00 H new ATOM 726 N THR A 48 6.266 3.404 6.373 1.00 0.00 N ATOM 727 CA THR A 48 5.462 4.620 6.364 1.00 0.00 C ATOM 728 C THR A 48 4.681 4.753 5.062 1.00 0.00 C ATOM 729 O THR A 48 5.018 4.128 4.056 1.00 0.00 O ATOM 730 CB THR A 48 6.336 5.873 6.556 1.00 0.00 C ATOM 731 OG1 THR A 48 7.240 6.013 5.454 1.00 0.00 O ATOM 732 CG2 THR A 48 7.121 5.791 7.856 1.00 0.00 C ATOM 0 H THR A 48 7.143 3.475 5.856 1.00 0.00 H new ATOM 0 HA THR A 48 4.763 4.543 7.197 1.00 0.00 H new ATOM 0 HB THR A 48 5.681 6.743 6.600 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.133 5.713 5.723 1.00 0.00 H new ATOM 0 HG21 THR A 48 7.731 6.687 7.970 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.429 5.714 8.695 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.766 4.913 7.837 1.00 0.00 H new ATOM 740 N CYS A 49 3.635 5.572 5.086 1.00 0.00 N ATOM 741 CA CYS A 49 2.805 5.789 3.907 1.00 0.00 C ATOM 742 C CYS A 49 3.257 7.031 3.144 1.00 0.00 C ATOM 743 O CYS A 49 4.195 7.716 3.551 1.00 0.00 O ATOM 744 CB CYS A 49 1.336 5.931 4.311 1.00 0.00 C ATOM 745 SG CYS A 49 1.027 7.235 5.545 1.00 0.00 S ATOM 0 H CYS A 49 3.342 6.097 5.910 1.00 0.00 H new ATOM 0 HA CYS A 49 2.913 4.924 3.253 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.744 6.141 3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.986 4.979 4.709 1.00 0.00 H new ATOM 0 HG CYS A 49 0.432 6.721 6.580 1.00 0.00 H new ATOM 750 N LYS A 50 2.582 7.315 2.036 1.00 0.00 N ATOM 751 CA LYS A 50 2.911 8.475 1.215 1.00 0.00 C ATOM 752 C LYS A 50 2.911 9.751 2.052 1.00 0.00 C ATOM 753 O LYS A 50 3.766 10.618 1.876 1.00 0.00 O ATOM 754 CB LYS A 50 1.914 8.609 0.062 1.00 0.00 C ATOM 755 CG LYS A 50 2.505 9.252 -1.181 1.00 0.00 C ATOM 756 CD LYS A 50 2.362 10.764 -1.148 1.00 0.00 C ATOM 757 CE LYS A 50 0.973 11.203 -1.586 1.00 0.00 C ATOM 758 NZ LYS A 50 0.803 11.112 -3.063 1.00 0.00 N ATOM 0 H LYS A 50 1.803 6.758 1.685 1.00 0.00 H new ATOM 0 HA LYS A 50 3.911 8.328 0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.535 7.620 -0.196 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.062 9.200 0.397 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.559 8.987 -1.263 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.008 8.858 -2.067 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.558 11.127 -0.139 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.110 11.215 -1.800 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.224 10.582 -1.095 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.797 12.229 -1.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.103 11.545 -3.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.582 11.614 -3.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.810 10.113 -3.352 1.00 0.00 H new ATOM 772 N GLN A 51 1.948 9.857 2.962 1.00 0.00 N ATOM 773 CA GLN A 51 1.839 11.026 3.825 1.00 0.00 C ATOM 774 C GLN A 51 2.972 11.057 4.845 1.00 0.00 C ATOM 775 O GLN A 51 3.796 11.973 4.847 1.00 0.00 O ATOM 776 CB GLN A 51 0.489 11.031 4.544 1.00 0.00 C ATOM 777 CG GLN A 51 -0.620 11.705 3.752 1.00 0.00 C ATOM 778 CD GLN A 51 -1.724 12.247 4.638 1.00 0.00 C ATOM 779 OE1 GLN A 51 -1.778 13.445 4.920 1.00 0.00 O ATOM 780 NE2 GLN A 51 -2.613 11.366 5.083 1.00 0.00 N ATOM 0 H GLN A 51 1.233 9.147 3.120 1.00 0.00 H new ATOM 0 HA GLN A 51 1.913 11.916 3.200 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.197 10.003 4.759 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.599 11.538 5.503 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.198 12.520 3.165 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -1.044 10.990 3.047 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.530 10.383 4.824 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -3.379 11.673 5.683 1.00 0.00 H new ATOM 789 N CYS A 52 3.008 10.052 5.713 1.00 0.00 N ATOM 790 CA CYS A 52 4.039 9.964 6.740 1.00 0.00 C ATOM 791 C CYS A 52 5.432 10.029 6.119 1.00 0.00 C ATOM 792 O CYS A 52 6.236 10.893 6.465 1.00 0.00 O ATOM 793 CB CYS A 52 3.885 8.667 7.538 1.00 0.00 C ATOM 794 SG CYS A 52 2.373 8.594 8.552 1.00 0.00 S ATOM 0 H CYS A 52 2.334 9.286 5.726 1.00 0.00 H new ATOM 0 HA CYS A 52 3.920 10.813 7.413 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.887 7.825 6.846 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.752 8.548 8.188 1.00 0.00 H new ATOM 0 HG CYS A 52 1.429 8.003 7.881 1.00 0.00 H new ATOM 799 N ALA A 53 5.708 9.109 5.201 1.00 0.00 N ATOM 800 CA ALA A 53 7.001 9.063 4.530 1.00 0.00 C ATOM 801 C ALA A 53 7.536 10.468 4.274 1.00 0.00 C ATOM 802 O ALA A 53 8.713 10.744 4.503 1.00 0.00 O ATOM 803 CB ALA A 53 6.891 8.291 3.224 1.00 0.00 C ATOM 0 H ALA A 53 5.053 8.385 4.905 1.00 0.00 H new ATOM 0 HA ALA A 53 7.705 8.548 5.184 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.864 8.265 2.734 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.561 7.273 3.430 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.169 8.781 2.571 1.00 0.00 H new ATOM 809 N GLU A 54 6.665 11.350 3.796 1.00 0.00 N ATOM 810 CA GLU A 54 7.052 12.726 3.507 1.00 0.00 C ATOM 811 C GLU A 54 7.348 13.490 4.795 1.00 0.00 C ATOM 812 O GLU A 54 8.276 14.295 4.851 1.00 0.00 O ATOM 813 CB GLU A 54 5.947 13.436 2.722 1.00 0.00 C ATOM 814 CG GLU A 54 5.759 12.898 1.314 1.00 0.00 C ATOM 815 CD GLU A 54 6.667 13.573 0.305 1.00 0.00 C ATOM 816 OE1 GLU A 54 7.811 13.104 0.130 1.00 0.00 O ATOM 817 OE2 GLU A 54 6.235 14.571 -0.310 1.00 0.00 O ATOM 0 H GLU A 54 5.687 11.137 3.601 1.00 0.00 H new ATOM 0 HA GLU A 54 7.959 12.702 2.903 1.00 0.00 H new ATOM 0 HB2 GLU A 54 5.008 13.341 3.267 1.00 0.00 H new ATOM 0 HB3 GLU A 54 6.178 14.500 2.668 1.00 0.00 H new ATOM 0 HG2 GLU A 54 5.952 11.825 1.310 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.721 13.036 1.012 1.00 0.00 H new ATOM 824 N ALA A 55 6.550 13.231 5.826 1.00 0.00 N ATOM 825 CA ALA A 55 6.727 13.892 7.113 1.00 0.00 C ATOM 826 C ALA A 55 8.081 13.550 7.725 1.00 0.00 C ATOM 827 O ALA A 55 8.756 14.413 8.286 1.00 0.00 O ATOM 828 CB ALA A 55 5.603 13.505 8.063 1.00 0.00 C ATOM 0 H ALA A 55 5.775 12.568 5.795 1.00 0.00 H new ATOM 0 HA ALA A 55 6.695 14.969 6.948 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.747 14.006 9.020 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.646 13.806 7.637 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.609 12.425 8.213 1.00 0.00 H new ATOM 834 N VAL A 56 8.473 12.285 7.613 1.00 0.00 N ATOM 835 CA VAL A 56 9.747 11.829 8.155 1.00 0.00 C ATOM 836 C VAL A 56 10.896 12.154 7.207 1.00 0.00 C ATOM 837 O VAL A 56 10.950 11.649 6.085 1.00 0.00 O ATOM 838 CB VAL A 56 9.732 10.312 8.425 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.684 9.966 9.471 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.483 9.545 7.135 1.00 0.00 C ATOM 0 H VAL A 56 7.926 11.558 7.152 1.00 0.00 H new ATOM 0 HA VAL A 56 9.897 12.357 9.097 1.00 0.00 H new ATOM 0 HB VAL A 56 10.708 10.019 8.813 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.688 8.891 9.648 1.00 0.00 H new ATOM 0 HG12 VAL A 56 8.911 10.488 10.400 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.700 10.271 9.115 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.476 8.475 7.343 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.521 9.840 6.716 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.274 9.770 6.420 1.00 0.00 H new ATOM 850 N ASP A 57 11.813 12.999 7.665 1.00 0.00 N ATOM 851 CA ASP A 57 12.962 13.391 6.858 1.00 0.00 C ATOM 852 C ASP A 57 13.883 12.200 6.609 1.00 0.00 C ATOM 853 O ASP A 57 14.485 12.080 5.542 1.00 0.00 O ATOM 854 CB ASP A 57 13.737 14.515 7.548 1.00 0.00 C ATOM 855 CG ASP A 57 12.989 15.833 7.524 1.00 0.00 C ATOM 856 OD1 ASP A 57 11.960 15.944 8.223 1.00 0.00 O ATOM 857 OD2 ASP A 57 13.431 16.754 6.805 1.00 0.00 O ATOM 0 H ASP A 57 11.783 13.426 8.591 1.00 0.00 H new ATOM 0 HA ASP A 57 12.594 13.750 5.897 1.00 0.00 H new ATOM 0 HB2 ASP A 57 13.937 14.233 8.582 1.00 0.00 H new ATOM 0 HB3 ASP A 57 14.703 14.640 7.059 1.00 0.00 H new ATOM 862 N LYS A 58 13.988 11.323 7.601 1.00 0.00 N ATOM 863 CA LYS A 58 14.835 10.141 7.491 1.00 0.00 C ATOM 864 C LYS A 58 14.122 8.908 8.038 1.00 0.00 C ATOM 865 O LYS A 58 13.252 9.014 8.903 1.00 0.00 O ATOM 866 CB LYS A 58 16.149 10.358 8.244 1.00 0.00 C ATOM 867 CG LYS A 58 15.965 10.603 9.732 1.00 0.00 C ATOM 868 CD LYS A 58 17.290 10.546 10.474 1.00 0.00 C ATOM 869 CE LYS A 58 17.949 11.916 10.544 1.00 0.00 C ATOM 870 NZ LYS A 58 17.366 12.757 11.625 1.00 0.00 N ATOM 0 H LYS A 58 13.497 11.408 8.491 1.00 0.00 H new ATOM 0 HA LYS A 58 15.051 9.977 6.435 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.786 9.485 8.104 1.00 0.00 H new ATOM 0 HB3 LYS A 58 16.672 11.208 7.806 1.00 0.00 H new ATOM 0 HG2 LYS A 58 15.502 11.577 9.887 1.00 0.00 H new ATOM 0 HG3 LYS A 58 15.284 9.858 10.143 1.00 0.00 H new ATOM 0 HD2 LYS A 58 17.127 10.167 11.483 1.00 0.00 H new ATOM 0 HD3 LYS A 58 17.958 9.845 9.974 1.00 0.00 H new ATOM 0 HE2 LYS A 58 19.019 11.796 10.714 1.00 0.00 H new ATOM 0 HE3 LYS A 58 17.834 12.424 9.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 17.842 13.682 11.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 16.350 12.893 11.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 17.499 12.285 12.542 1.00 0.00 H new ATOM 884 N CYS A 59 14.496 7.739 7.528 1.00 0.00 N ATOM 885 CA CYS A 59 13.893 6.486 7.966 1.00 0.00 C ATOM 886 C CYS A 59 13.711 6.470 9.481 1.00 0.00 C ATOM 887 O CYS A 59 14.674 6.476 10.247 1.00 0.00 O ATOM 888 CB CYS A 59 14.759 5.301 7.533 1.00 0.00 C ATOM 889 SG CYS A 59 13.914 3.690 7.625 1.00 0.00 S ATOM 0 H CYS A 59 15.214 7.634 6.811 1.00 0.00 H new ATOM 0 HA CYS A 59 12.912 6.401 7.499 1.00 0.00 H new ATOM 0 HB2 CYS A 59 15.095 5.465 6.509 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.650 5.268 8.159 1.00 0.00 H new ATOM 0 HG CYS A 59 14.770 2.770 7.958 1.00 0.00 H new ATOM 894 N PRO A 60 12.445 6.448 9.924 1.00 0.00 N ATOM 895 CA PRO A 60 12.105 6.429 11.350 1.00 0.00 C ATOM 896 C PRO A 60 12.464 5.104 12.014 1.00 0.00 C ATOM 897 O PRO A 60 12.180 4.894 13.193 1.00 0.00 O ATOM 898 CB PRO A 60 10.589 6.638 11.356 1.00 0.00 C ATOM 899 CG PRO A 60 10.132 6.137 10.029 1.00 0.00 C ATOM 900 CD PRO A 60 11.247 6.439 9.066 1.00 0.00 C ATOM 0 HA PRO A 60 12.655 7.185 11.910 1.00 0.00 H new ATOM 0 HB2 PRO A 60 10.117 6.089 12.171 1.00 0.00 H new ATOM 0 HB3 PRO A 60 10.335 7.689 11.491 1.00 0.00 H new ATOM 0 HG2 PRO A 60 9.927 5.067 10.065 1.00 0.00 H new ATOM 0 HG3 PRO A 60 9.208 6.628 9.723 1.00 0.00 H new ATOM 0 HD2 PRO A 60 11.318 5.683 8.284 1.00 0.00 H new ATOM 0 HD3 PRO A 60 11.101 7.398 8.570 1.00 0.00 H new ATOM 908 N MET A 61 13.089 4.215 11.249 1.00 0.00 N ATOM 909 CA MET A 61 13.487 2.910 11.765 1.00 0.00 C ATOM 910 C MET A 61 14.999 2.727 11.671 1.00 0.00 C ATOM 911 O MET A 61 15.623 2.160 12.568 1.00 0.00 O ATOM 912 CB MET A 61 12.777 1.795 10.996 1.00 0.00 C ATOM 913 CG MET A 61 11.264 1.825 11.140 1.00 0.00 C ATOM 914 SD MET A 61 10.681 0.864 12.549 1.00 0.00 S ATOM 915 CE MET A 61 9.763 -0.431 11.719 1.00 0.00 C ATOM 0 H MET A 61 13.331 4.374 10.271 1.00 0.00 H new ATOM 0 HA MET A 61 13.197 2.858 12.814 1.00 0.00 H new ATOM 0 HB2 MET A 61 13.035 1.872 9.940 1.00 0.00 H new ATOM 0 HB3 MET A 61 13.148 0.831 11.345 1.00 0.00 H new ATOM 0 HG2 MET A 61 10.934 2.858 11.248 1.00 0.00 H new ATOM 0 HG3 MET A 61 10.808 1.439 10.228 1.00 0.00 H new ATOM 0 HE1 MET A 61 9.552 -1.236 12.423 1.00 0.00 H new ATOM 0 HE2 MET A 61 8.825 -0.026 11.339 1.00 0.00 H new ATOM 0 HE3 MET A 61 10.353 -0.820 10.889 1.00 0.00 H new ATOM 925 N CYS A 62 15.581 3.208 10.578 1.00 0.00 N ATOM 926 CA CYS A 62 17.019 3.097 10.365 1.00 0.00 C ATOM 927 C CYS A 62 17.695 4.459 10.493 1.00 0.00 C ATOM 928 O CYS A 62 18.915 4.572 10.374 1.00 0.00 O ATOM 929 CB CYS A 62 17.307 2.500 8.986 1.00 0.00 C ATOM 930 SG CYS A 62 16.256 1.075 8.559 1.00 0.00 S ATOM 0 H CYS A 62 15.079 3.679 9.825 1.00 0.00 H new ATOM 0 HA CYS A 62 17.424 2.436 11.131 1.00 0.00 H new ATOM 0 HB2 CYS A 62 17.174 3.275 8.231 1.00 0.00 H new ATOM 0 HB3 CYS A 62 18.352 2.192 8.946 1.00 0.00 H new ATOM 0 HG CYS A 62 16.440 0.758 7.312 1.00 0.00 H new ATOM 935 N TYR A 63 16.894 5.491 10.736 1.00 0.00 N ATOM 936 CA TYR A 63 17.413 6.845 10.877 1.00 0.00 C ATOM 937 C TYR A 63 18.323 7.206 9.707 1.00 0.00 C ATOM 938 O TYR A 63 19.207 8.054 9.829 1.00 0.00 O ATOM 939 CB TYR A 63 18.179 6.985 12.194 1.00 0.00 C ATOM 940 CG TYR A 63 17.287 7.236 13.389 1.00 0.00 C ATOM 941 CD1 TYR A 63 16.215 6.398 13.670 1.00 0.00 C ATOM 942 CD2 TYR A 63 17.517 8.312 14.239 1.00 0.00 C ATOM 943 CE1 TYR A 63 15.398 6.624 14.760 1.00 0.00 C ATOM 944 CE2 TYR A 63 16.706 8.545 15.332 1.00 0.00 C ATOM 945 CZ TYR A 63 15.647 7.698 15.589 1.00 0.00 C ATOM 946 OH TYR A 63 14.836 7.926 16.676 1.00 0.00 O ATOM 0 H TYR A 63 15.882 5.415 10.839 1.00 0.00 H new ATOM 0 HA TYR A 63 16.567 7.532 10.880 1.00 0.00 H new ATOM 0 HB2 TYR A 63 18.757 6.077 12.367 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.892 7.805 12.105 1.00 0.00 H new ATOM 0 HD1 TYR A 63 16.017 5.555 13.025 1.00 0.00 H new ATOM 0 HD2 TYR A 63 18.344 8.977 14.041 1.00 0.00 H new ATOM 0 HE1 TYR A 63 14.568 5.963 14.962 1.00 0.00 H new ATOM 0 HE2 TYR A 63 16.899 9.385 15.982 1.00 0.00 H new ATOM 0 HH TYR A 63 15.149 8.721 17.156 1.00 0.00 H new ATOM 956 N THR A 64 18.098 6.554 8.569 1.00 0.00 N ATOM 957 CA THR A 64 18.896 6.804 7.376 1.00 0.00 C ATOM 958 C THR A 64 18.253 7.872 6.498 1.00 0.00 C ATOM 959 O THR A 64 17.197 7.650 5.906 1.00 0.00 O ATOM 960 CB THR A 64 19.084 5.519 6.547 1.00 0.00 C ATOM 961 OG1 THR A 64 19.796 4.541 7.314 1.00 0.00 O ATOM 962 CG2 THR A 64 19.842 5.811 5.260 1.00 0.00 C ATOM 0 H THR A 64 17.370 5.850 8.450 1.00 0.00 H new ATOM 0 HA THR A 64 19.871 7.155 7.715 1.00 0.00 H new ATOM 0 HB THR A 64 18.098 5.132 6.290 1.00 0.00 H new ATOM 0 HG1 THR A 64 19.394 4.468 8.205 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.963 4.889 4.692 1.00 0.00 H new ATOM 0 HG22 THR A 64 19.284 6.534 4.665 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.823 6.220 5.501 1.00 0.00 H new ATOM 970 N VAL A 65 18.898 9.032 6.417 1.00 0.00 N ATOM 971 CA VAL A 65 18.389 10.134 5.610 1.00 0.00 C ATOM 972 C VAL A 65 17.807 9.629 4.294 1.00 0.00 C ATOM 973 O VAL A 65 18.452 8.871 3.569 1.00 0.00 O ATOM 974 CB VAL A 65 19.494 11.164 5.307 1.00 0.00 C ATOM 975 CG1 VAL A 65 18.962 12.268 4.405 1.00 0.00 C ATOM 976 CG2 VAL A 65 20.051 11.742 6.600 1.00 0.00 C ATOM 0 H VAL A 65 19.774 9.232 6.900 1.00 0.00 H new ATOM 0 HA VAL A 65 17.602 10.615 6.191 1.00 0.00 H new ATOM 0 HB VAL A 65 20.305 10.659 4.782 1.00 0.00 H new ATOM 0 HG11 VAL A 65 19.756 12.986 4.202 1.00 0.00 H new ATOM 0 HG12 VAL A 65 18.615 11.836 3.467 1.00 0.00 H new ATOM 0 HG13 VAL A 65 18.133 12.774 4.900 1.00 0.00 H new ATOM 0 HG21 VAL A 65 20.830 12.468 6.368 1.00 0.00 H new ATOM 0 HG22 VAL A 65 19.251 12.233 7.153 1.00 0.00 H new ATOM 0 HG23 VAL A 65 20.471 10.939 7.206 1.00 0.00 H new ATOM 986 N ILE A 66 16.585 10.054 3.993 1.00 0.00 N ATOM 987 CA ILE A 66 15.916 9.646 2.764 1.00 0.00 C ATOM 988 C ILE A 66 16.168 10.648 1.642 1.00 0.00 C ATOM 989 O ILE A 66 15.500 11.679 1.554 1.00 0.00 O ATOM 990 CB ILE A 66 14.398 9.496 2.972 1.00 0.00 C ATOM 991 CG1 ILE A 66 14.112 8.558 4.147 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.737 8.979 1.702 1.00 0.00 C ATOM 993 CD1 ILE A 66 12.822 8.872 4.871 1.00 0.00 C ATOM 0 H ILE A 66 16.038 10.681 4.583 1.00 0.00 H new ATOM 0 HA ILE A 66 16.333 8.679 2.484 1.00 0.00 H new ATOM 0 HB ILE A 66 13.980 10.476 3.203 1.00 0.00 H new ATOM 0 HG12 ILE A 66 14.073 7.532 3.781 1.00 0.00 H new ATOM 0 HG13 ILE A 66 14.939 8.613 4.855 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.664 8.878 1.865 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.916 9.681 0.887 1.00 0.00 H new ATOM 0 HG23 ILE A 66 14.157 8.007 1.443 1.00 0.00 H new ATOM 0 HD11 ILE A 66 12.684 8.167 5.691 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.865 9.886 5.267 1.00 0.00 H new ATOM 0 HD13 ILE A 66 11.986 8.789 4.177 1.00 0.00 H new ATOM 1005 N THR A 67 17.135 10.338 0.784 1.00 0.00 N ATOM 1006 CA THR A 67 17.474 11.210 -0.333 1.00 0.00 C ATOM 1007 C THR A 67 16.810 10.738 -1.621 1.00 0.00 C ATOM 1008 O THR A 67 17.266 11.056 -2.719 1.00 0.00 O ATOM 1009 CB THR A 67 18.998 11.278 -0.549 1.00 0.00 C ATOM 1010 OG1 THR A 67 19.301 12.188 -1.613 1.00 0.00 O ATOM 1011 CG2 THR A 67 19.560 9.903 -0.875 1.00 0.00 C ATOM 0 H THR A 67 17.697 9.489 0.842 1.00 0.00 H new ATOM 0 HA THR A 67 17.105 12.204 -0.081 1.00 0.00 H new ATOM 0 HB THR A 67 19.459 11.631 0.373 1.00 0.00 H new ATOM 0 HG1 THR A 67 18.712 12.008 -2.375 1.00 0.00 H new ATOM 0 HG21 THR A 67 20.637 9.976 -1.023 1.00 0.00 H new ATOM 0 HG22 THR A 67 19.353 9.220 -0.051 1.00 0.00 H new ATOM 0 HG23 THR A 67 19.093 9.526 -1.785 1.00 0.00 H new ATOM 1019 N PHE A 68 15.730 9.977 -1.480 1.00 0.00 N ATOM 1020 CA PHE A 68 15.003 9.460 -2.634 1.00 0.00 C ATOM 1021 C PHE A 68 13.665 8.862 -2.210 1.00 0.00 C ATOM 1022 O PHE A 68 13.610 7.973 -1.360 1.00 0.00 O ATOM 1023 CB PHE A 68 15.839 8.404 -3.359 1.00 0.00 C ATOM 1024 CG PHE A 68 15.382 8.140 -4.765 1.00 0.00 C ATOM 1025 CD1 PHE A 68 14.378 7.220 -5.021 1.00 0.00 C ATOM 1026 CD2 PHE A 68 15.958 8.811 -5.832 1.00 0.00 C ATOM 1027 CE1 PHE A 68 13.955 6.975 -6.313 1.00 0.00 C ATOM 1028 CE2 PHE A 68 15.539 8.570 -7.127 1.00 0.00 C ATOM 1029 CZ PHE A 68 14.537 7.650 -7.368 1.00 0.00 C ATOM 0 H PHE A 68 15.339 9.704 -0.578 1.00 0.00 H new ATOM 0 HA PHE A 68 14.811 10.291 -3.313 1.00 0.00 H new ATOM 0 HB2 PHE A 68 16.880 8.727 -3.378 1.00 0.00 H new ATOM 0 HB3 PHE A 68 15.804 7.473 -2.793 1.00 0.00 H new ATOM 0 HD1 PHE A 68 13.920 6.688 -4.200 1.00 0.00 H new ATOM 0 HD2 PHE A 68 16.743 9.530 -5.650 1.00 0.00 H new ATOM 0 HE1 PHE A 68 13.170 6.257 -6.498 1.00 0.00 H new ATOM 0 HE2 PHE A 68 15.995 9.101 -7.950 1.00 0.00 H new ATOM 0 HZ PHE A 68 14.209 7.459 -8.379 1.00 0.00 H new ATOM 1039 N LYS A 69 12.586 9.357 -2.807 1.00 0.00 N ATOM 1040 CA LYS A 69 11.247 8.873 -2.494 1.00 0.00 C ATOM 1041 C LYS A 69 10.715 7.982 -3.612 1.00 0.00 C ATOM 1042 O LYS A 69 9.936 8.426 -4.454 1.00 0.00 O ATOM 1043 CB LYS A 69 10.296 10.051 -2.271 1.00 0.00 C ATOM 1044 CG LYS A 69 10.631 10.879 -1.042 1.00 0.00 C ATOM 1045 CD LYS A 69 9.913 10.360 0.192 1.00 0.00 C ATOM 1046 CE LYS A 69 10.593 10.828 1.470 1.00 0.00 C ATOM 1047 NZ LYS A 69 10.467 12.299 1.659 1.00 0.00 N ATOM 0 H LYS A 69 12.613 10.094 -3.511 1.00 0.00 H new ATOM 0 HA LYS A 69 11.306 8.283 -1.580 1.00 0.00 H new ATOM 0 HB2 LYS A 69 10.317 10.696 -3.150 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.278 9.673 -2.177 1.00 0.00 H new ATOM 0 HG2 LYS A 69 11.708 10.861 -0.872 1.00 0.00 H new ATOM 0 HG3 LYS A 69 10.353 11.919 -1.216 1.00 0.00 H new ATOM 0 HD2 LYS A 69 8.878 10.702 0.183 1.00 0.00 H new ATOM 0 HD3 LYS A 69 9.889 9.271 0.169 1.00 0.00 H new ATOM 0 HE2 LYS A 69 10.154 10.313 2.324 1.00 0.00 H new ATOM 0 HE3 LYS A 69 11.648 10.555 1.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 10.406 12.515 2.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 11.299 12.774 1.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 9.608 12.638 1.181 1.00 0.00 H new ATOM 1061 N GLN A 70 11.141 6.723 -3.612 1.00 0.00 N ATOM 1062 CA GLN A 70 10.706 5.770 -4.626 1.00 0.00 C ATOM 1063 C GLN A 70 9.216 5.474 -4.492 1.00 0.00 C ATOM 1064 O GLN A 70 8.681 5.416 -3.385 1.00 0.00 O ATOM 1065 CB GLN A 70 11.508 4.472 -4.514 1.00 0.00 C ATOM 1066 CG GLN A 70 11.681 3.747 -5.838 1.00 0.00 C ATOM 1067 CD GLN A 70 10.357 3.376 -6.477 1.00 0.00 C ATOM 1068 OE1 GLN A 70 10.030 3.841 -7.570 1.00 0.00 O ATOM 1069 NE2 GLN A 70 9.587 2.533 -5.799 1.00 0.00 N ATOM 0 H GLN A 70 11.786 6.339 -2.922 1.00 0.00 H new ATOM 0 HA GLN A 70 10.883 6.215 -5.605 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.492 4.697 -4.101 1.00 0.00 H new ATOM 0 HB3 GLN A 70 11.011 3.807 -3.808 1.00 0.00 H new ATOM 0 HG2 GLN A 70 12.246 4.379 -6.523 1.00 0.00 H new ATOM 0 HG3 GLN A 70 12.269 2.843 -5.679 1.00 0.00 H new ATOM 0 HE21 GLN A 70 9.897 2.172 -4.897 1.00 0.00 H new ATOM 0 HE22 GLN A 70 8.685 2.246 -6.180 1.00 0.00 H new ATOM 1078 N LYS A 71 8.551 5.289 -5.627 1.00 0.00 N ATOM 1079 CA LYS A 71 7.122 4.999 -5.638 1.00 0.00 C ATOM 1080 C LYS A 71 6.869 3.519 -5.909 1.00 0.00 C ATOM 1081 O LYS A 71 7.102 3.033 -7.017 1.00 0.00 O ATOM 1082 CB LYS A 71 6.416 5.850 -6.696 1.00 0.00 C ATOM 1083 CG LYS A 71 6.080 7.253 -6.223 1.00 0.00 C ATOM 1084 CD LYS A 71 4.975 7.875 -7.061 1.00 0.00 C ATOM 1085 CE LYS A 71 3.598 7.524 -6.517 1.00 0.00 C ATOM 1086 NZ LYS A 71 3.381 8.085 -5.154 1.00 0.00 N ATOM 0 H LYS A 71 8.979 5.335 -6.552 1.00 0.00 H new ATOM 0 HA LYS A 71 6.719 5.244 -4.655 1.00 0.00 H new ATOM 0 HB2 LYS A 71 7.051 5.916 -7.580 1.00 0.00 H new ATOM 0 HB3 LYS A 71 5.497 5.348 -7.000 1.00 0.00 H new ATOM 0 HG2 LYS A 71 5.771 7.221 -5.178 1.00 0.00 H new ATOM 0 HG3 LYS A 71 6.972 7.878 -6.273 1.00 0.00 H new ATOM 0 HD2 LYS A 71 5.095 8.958 -7.078 1.00 0.00 H new ATOM 0 HD3 LYS A 71 5.059 7.529 -8.091 1.00 0.00 H new ATOM 0 HE2 LYS A 71 2.832 7.905 -7.193 1.00 0.00 H new ATOM 0 HE3 LYS A 71 3.485 6.440 -6.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 3.248 7.308 -4.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 4.209 8.650 -4.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 2.535 8.690 -5.158 1.00 0.00 H new ATOM 1100 N ILE A 72 6.391 2.809 -4.893 1.00 0.00 N ATOM 1101 CA ILE A 72 6.105 1.386 -5.024 1.00 0.00 C ATOM 1102 C ILE A 72 4.655 1.152 -5.431 1.00 0.00 C ATOM 1103 O ILE A 72 3.810 2.038 -5.296 1.00 0.00 O ATOM 1104 CB ILE A 72 6.385 0.633 -3.710 1.00 0.00 C ATOM 1105 CG1 ILE A 72 5.569 1.237 -2.566 1.00 0.00 C ATOM 1106 CG2 ILE A 72 7.871 0.669 -3.385 1.00 0.00 C ATOM 1107 CD1 ILE A 72 5.552 0.382 -1.318 1.00 0.00 C ATOM 0 H ILE A 72 6.194 3.196 -3.970 1.00 0.00 H new ATOM 0 HA ILE A 72 6.765 1.002 -5.802 1.00 0.00 H new ATOM 0 HB ILE A 72 6.085 -0.408 -3.834 1.00 0.00 H new ATOM 0 HG12 ILE A 72 5.975 2.218 -2.319 1.00 0.00 H new ATOM 0 HG13 ILE A 72 4.544 1.392 -2.904 1.00 0.00 H new ATOM 0 HG21 ILE A 72 8.053 0.133 -2.454 1.00 0.00 H new ATOM 0 HG22 ILE A 72 8.431 0.196 -4.191 1.00 0.00 H new ATOM 0 HG23 ILE A 72 8.195 1.704 -3.277 1.00 0.00 H new ATOM 0 HD11 ILE A 72 4.955 0.872 -0.549 1.00 0.00 H new ATOM 0 HD12 ILE A 72 5.118 -0.591 -1.549 1.00 0.00 H new ATOM 0 HD13 ILE A 72 6.571 0.247 -0.955 1.00 0.00 H new