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 25:sc= 0.668 USER MOD Set 1.2: A 45 HIS :FLIP no HE2:sc= -1.04! C(o=-7.9!,f=-0.79!) USER MOD Set 1.3: A 59 CYS SG : rot 45:sc= 1.15 USER MOD Set 1.4: A 61 MET CE :methyl -159:sc= -0.909 (180deg=-1.44) USER MOD Set 1.5: A 62 CYS SG : rot 160:sc= -0.658! USER MOD Set 1.6: A 64 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 28 CYS SG : rot 136:sc= 1.5 USER MOD Set 2.2: A 31 CYS SG : rot -50:sc= 1.18 USER MOD Set 2.3: A 49 CYS SG : rot -130:sc= 1.09 USER MOD Set 2.4: A 52 CYS SG : rot 155:sc= 0.399 USER MOD Single : A 29 LYS NZ :NH3+ 158:sc=0.000896 (180deg=0) USER MOD Single : A 32 MET CE :methyl -166:sc= -0.372 (180deg=-0.484) USER MOD Single : A 35 ASN : amide:sc= -0.552 K(o=-0.55,f=-2.6!) USER MOD Single : A 48 THR OG1 : rot -121:sc= 0.36! USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN :FLIP amide:sc= -1.04 F(o=-2.9!,f=-1) 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 67 THR OG1 : rot -33:sc= 1.16 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN :FLIP amide:sc= -1.81! C(o=-2.9!,f=-1.8!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 -0.101 -1.704 6.231 1.00 0.00 N ATOM 397 CA LEU A 27 -0.387 -0.275 6.180 1.00 0.00 C ATOM 398 C LEU A 27 0.592 0.508 7.048 1.00 0.00 C ATOM 399 O LEU A 27 1.377 -0.074 7.797 1.00 0.00 O ATOM 400 CB LEU A 27 -1.821 -0.005 6.639 1.00 0.00 C ATOM 401 CG LEU A 27 -2.068 -0.075 8.146 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.117 -1.067 8.797 1.00 0.00 C ATOM 403 CD2 LEU A 27 -1.917 1.302 8.776 1.00 0.00 C ATOM 0 HA LEU A 27 -0.274 0.056 5.148 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.113 0.985 6.289 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.479 -0.723 6.150 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.089 -0.419 8.312 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.307 -1.103 9.870 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.273 -2.056 8.367 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.088 -0.753 8.622 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.096 1.233 9.849 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.908 1.674 8.600 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.639 1.987 8.331 1.00 0.00 H new ATOM 415 N CYS A 28 0.540 1.832 6.944 1.00 0.00 N ATOM 416 CA CYS A 28 1.421 2.696 7.721 1.00 0.00 C ATOM 417 C CYS A 28 1.518 2.216 9.166 1.00 0.00 C ATOM 418 O CYS A 28 0.691 1.429 9.628 1.00 0.00 O ATOM 419 CB CYS A 28 0.915 4.139 7.684 1.00 0.00 C ATOM 420 SG CYS A 28 2.136 5.369 8.246 1.00 0.00 S ATOM 0 H CYS A 28 -0.103 2.330 6.329 1.00 0.00 H new ATOM 0 HA CYS A 28 2.415 2.655 7.276 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.614 4.381 6.665 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.024 4.216 8.307 1.00 0.00 H new ATOM 0 HG CYS A 28 2.129 6.388 7.439 1.00 0.00 H new ATOM 425 N LYS A 29 2.535 2.694 9.875 1.00 0.00 N ATOM 426 CA LYS A 29 2.742 2.316 11.268 1.00 0.00 C ATOM 427 C LYS A 29 2.715 3.543 12.174 1.00 0.00 C ATOM 428 O LYS A 29 2.310 3.461 13.334 1.00 0.00 O ATOM 429 CB LYS A 29 4.074 1.581 11.426 1.00 0.00 C ATOM 430 CG LYS A 29 4.072 0.184 10.830 1.00 0.00 C ATOM 431 CD LYS A 29 5.013 -0.744 11.581 1.00 0.00 C ATOM 432 CE LYS A 29 6.459 -0.289 11.459 1.00 0.00 C ATOM 433 NZ LYS A 29 7.341 -0.972 12.446 1.00 0.00 N ATOM 0 H LYS A 29 3.229 3.345 9.507 1.00 0.00 H new ATOM 0 HA LYS A 29 1.930 1.651 11.563 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.861 2.168 10.953 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.319 1.514 12.486 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.061 -0.222 10.856 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.368 0.234 9.782 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.729 -0.779 12.633 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.915 -1.757 11.191 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.819 -0.490 10.450 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.514 0.789 11.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.326 -0.939 12.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.270 -0.492 13.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.044 -1.963 12.550 1.00 0.00 H new ATOM 447 N ILE A 30 3.149 4.679 11.637 1.00 0.00 N ATOM 448 CA ILE A 30 3.172 5.922 12.398 1.00 0.00 C ATOM 449 C ILE A 30 1.761 6.457 12.620 1.00 0.00 C ATOM 450 O ILE A 30 1.275 6.504 13.751 1.00 0.00 O ATOM 451 CB ILE A 30 4.011 7.001 11.687 1.00 0.00 C ATOM 452 CG1 ILE A 30 5.495 6.628 11.722 1.00 0.00 C ATOM 453 CG2 ILE A 30 3.785 8.359 12.334 1.00 0.00 C ATOM 454 CD1 ILE A 30 5.865 5.530 10.750 1.00 0.00 C ATOM 0 H ILE A 30 3.489 4.764 10.679 1.00 0.00 H new ATOM 0 HA ILE A 30 3.628 5.694 13.362 1.00 0.00 H new ATOM 0 HB ILE A 30 3.695 7.060 10.646 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.089 7.514 11.500 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.758 6.312 12.732 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.384 9.111 11.821 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.730 8.625 12.263 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.078 8.316 13.383 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.931 5.318 10.829 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.297 4.630 10.985 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.634 5.850 9.734 1.00 0.00 H new ATOM 466 N CYS A 31 1.108 6.857 11.535 1.00 0.00 N ATOM 467 CA CYS A 31 -0.248 7.387 11.610 1.00 0.00 C ATOM 468 C CYS A 31 -1.276 6.259 11.576 1.00 0.00 C ATOM 469 O CYS A 31 -2.292 6.311 12.267 1.00 0.00 O ATOM 470 CB CYS A 31 -0.503 8.359 10.456 1.00 0.00 C ATOM 471 SG CYS A 31 -0.602 7.562 8.821 1.00 0.00 S ATOM 0 H CYS A 31 1.496 6.824 10.592 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.351 7.920 12.555 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.434 8.894 10.645 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.294 9.102 10.438 1.00 0.00 H new ATOM 0 HG CYS A 31 0.430 6.790 8.651 1.00 0.00 H new ATOM 476 N MET A 32 -1.002 5.241 10.766 1.00 0.00 N ATOM 477 CA MET A 32 -1.902 4.100 10.643 1.00 0.00 C ATOM 478 C MET A 32 -3.264 4.537 10.112 1.00 0.00 C ATOM 479 O MET A 32 -4.302 4.058 10.571 1.00 0.00 O ATOM 480 CB MET A 32 -2.068 3.406 11.996 1.00 0.00 C ATOM 481 CG MET A 32 -0.861 2.576 12.404 1.00 0.00 C ATOM 482 SD MET A 32 -1.271 1.303 13.614 1.00 0.00 S ATOM 483 CE MET A 32 -2.059 0.082 12.566 1.00 0.00 C ATOM 0 H MET A 32 -0.165 5.183 10.186 1.00 0.00 H new ATOM 0 HA MET A 32 -1.463 3.398 9.934 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.256 4.159 12.761 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.947 2.762 11.960 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.432 2.106 11.519 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.096 3.233 12.818 1.00 0.00 H new ATOM 0 HE1 MET A 32 -2.586 -0.644 13.186 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.769 0.576 11.902 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.302 -0.430 11.972 1.00 0.00 H new ATOM 493 N ASP A 33 -3.253 5.447 9.145 1.00 0.00 N ATOM 494 CA ASP A 33 -4.488 5.947 8.552 1.00 0.00 C ATOM 495 C ASP A 33 -4.683 5.384 7.147 1.00 0.00 C ATOM 496 O ASP A 33 -5.739 4.838 6.828 1.00 0.00 O ATOM 497 CB ASP A 33 -4.473 7.476 8.504 1.00 0.00 C ATOM 498 CG ASP A 33 -5.056 8.100 9.757 1.00 0.00 C ATOM 499 OD1 ASP A 33 -4.733 7.621 10.864 1.00 0.00 O ATOM 500 OD2 ASP A 33 -5.835 9.067 9.630 1.00 0.00 O ATOM 0 H ASP A 33 -2.403 5.854 8.755 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.320 5.619 9.175 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.448 7.822 8.372 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.038 7.815 7.636 1.00 0.00 H new ATOM 505 N ARG A 34 -3.658 5.522 6.312 1.00 0.00 N ATOM 506 CA ARG A 34 -3.718 5.030 4.941 1.00 0.00 C ATOM 507 C ARG A 34 -2.733 3.883 4.732 1.00 0.00 C ATOM 508 O ARG A 34 -1.962 3.543 5.629 1.00 0.00 O ATOM 509 CB ARG A 34 -3.417 6.161 3.957 1.00 0.00 C ATOM 510 CG ARG A 34 -2.041 6.779 4.142 1.00 0.00 C ATOM 511 CD ARG A 34 -1.696 7.723 3.000 1.00 0.00 C ATOM 512 NE ARG A 34 -1.069 7.023 1.882 1.00 0.00 N ATOM 513 CZ ARG A 34 -1.099 7.464 0.629 1.00 0.00 C ATOM 514 NH1 ARG A 34 -1.722 8.597 0.337 1.00 0.00 N ATOM 515 NH2 ARG A 34 -0.505 6.771 -0.334 1.00 0.00 N ATOM 0 H ARG A 34 -2.776 5.970 6.561 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.726 4.658 4.758 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.500 5.778 2.940 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -4.173 6.938 4.068 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.009 7.322 5.087 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.292 5.990 4.202 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.602 8.220 2.654 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.025 8.501 3.363 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.581 6.148 2.074 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.180 9.132 1.075 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.744 8.934 -0.626 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.025 5.899 -0.113 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.529 7.110 -1.296 1.00 0.00 H new ATOM 529 N ASN A 35 -2.765 3.292 3.543 1.00 0.00 N ATOM 530 CA ASN A 35 -1.876 2.183 3.216 1.00 0.00 C ATOM 531 C ASN A 35 -0.500 2.693 2.801 1.00 0.00 C ATOM 532 O ASN A 35 -0.373 3.781 2.239 1.00 0.00 O ATOM 533 CB ASN A 35 -2.477 1.334 2.094 1.00 0.00 C ATOM 534 CG ASN A 35 -2.686 2.126 0.818 1.00 0.00 C ATOM 535 OD1 ASN A 35 -1.731 2.621 0.218 1.00 0.00 O ATOM 536 ND2 ASN A 35 -3.939 2.251 0.397 1.00 0.00 N ATOM 0 H ASN A 35 -3.397 3.562 2.789 1.00 0.00 H new ATOM 0 HA ASN A 35 -1.762 1.567 4.108 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -1.820 0.489 1.890 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.431 0.924 2.424 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -4.141 2.774 -0.455 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.700 1.824 0.926 1.00 0.00 H new ATOM 543 N ILE A 36 0.529 1.900 3.083 1.00 0.00 N ATOM 544 CA ILE A 36 1.895 2.271 2.737 1.00 0.00 C ATOM 545 C ILE A 36 2.149 2.105 1.243 1.00 0.00 C ATOM 546 O ILE A 36 2.002 1.013 0.695 1.00 0.00 O ATOM 547 CB ILE A 36 2.921 1.427 3.517 1.00 0.00 C ATOM 548 CG1 ILE A 36 2.653 -0.064 3.307 1.00 0.00 C ATOM 549 CG2 ILE A 36 2.878 1.776 4.997 1.00 0.00 C ATOM 550 CD1 ILE A 36 3.475 -0.676 2.194 1.00 0.00 C ATOM 0 H ILE A 36 0.442 0.997 3.550 1.00 0.00 H new ATOM 0 HA ILE A 36 2.016 3.320 3.009 1.00 0.00 H new ATOM 0 HB ILE A 36 3.918 1.654 3.139 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.860 -0.596 4.235 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.595 -0.207 3.087 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.608 1.171 5.535 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.113 2.832 5.129 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.881 1.575 5.389 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.232 -1.735 2.102 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.250 -0.170 1.255 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.535 -0.565 2.421 1.00 0.00 H new ATOM 562 N ALA A 37 2.532 3.197 0.589 1.00 0.00 N ATOM 563 CA ALA A 37 2.810 3.173 -0.842 1.00 0.00 C ATOM 564 C ALA A 37 4.100 3.921 -1.163 1.00 0.00 C ATOM 565 O ALA A 37 4.252 4.475 -2.252 1.00 0.00 O ATOM 566 CB ALA A 37 1.645 3.769 -1.616 1.00 0.00 C ATOM 0 H ALA A 37 2.657 4.109 1.028 1.00 0.00 H new ATOM 0 HA ALA A 37 2.939 2.134 -1.145 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.867 3.745 -2.683 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.743 3.190 -1.419 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.489 4.801 -1.301 1.00 0.00 H new ATOM 572 N ILE A 38 5.024 3.933 -0.209 1.00 0.00 N ATOM 573 CA ILE A 38 6.301 4.614 -0.392 1.00 0.00 C ATOM 574 C ILE A 38 7.417 3.899 0.362 1.00 0.00 C ATOM 575 O ILE A 38 7.203 3.365 1.451 1.00 0.00 O ATOM 576 CB ILE A 38 6.231 6.077 0.082 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.333 6.895 -0.848 1.00 0.00 C ATOM 578 CG2 ILE A 38 7.627 6.680 0.145 1.00 0.00 C ATOM 579 CD1 ILE A 38 5.876 7.024 -2.254 1.00 0.00 C ATOM 0 H ILE A 38 4.913 3.480 0.698 1.00 0.00 H new ATOM 0 HA ILE A 38 6.519 4.597 -1.460 1.00 0.00 H new ATOM 0 HB ILE A 38 5.801 6.099 1.083 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.348 6.431 -0.889 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.199 7.891 -0.426 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.562 7.715 0.482 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.239 6.109 0.844 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.082 6.649 -0.845 1.00 0.00 H new ATOM 0 HD11 ILE A 38 5.188 7.616 -2.857 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.848 7.516 -2.225 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.984 6.033 -2.695 1.00 0.00 H new ATOM 591 N VAL A 39 8.611 3.895 -0.223 1.00 0.00 N ATOM 592 CA VAL A 39 9.763 3.249 0.394 1.00 0.00 C ATOM 593 C VAL A 39 10.820 4.273 0.790 1.00 0.00 C ATOM 594 O VAL A 39 10.657 5.472 0.559 1.00 0.00 O ATOM 595 CB VAL A 39 10.398 2.212 -0.551 1.00 0.00 C ATOM 596 CG1 VAL A 39 9.320 1.431 -1.288 1.00 0.00 C ATOM 597 CG2 VAL A 39 11.340 2.892 -1.532 1.00 0.00 C ATOM 0 H VAL A 39 8.805 4.332 -1.124 1.00 0.00 H new ATOM 0 HA VAL A 39 9.400 2.741 1.288 1.00 0.00 H new ATOM 0 HB VAL A 39 10.978 1.509 0.046 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.787 0.703 -1.951 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.689 0.912 -0.566 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.710 2.118 -1.875 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.780 2.144 -2.192 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.785 3.618 -2.126 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.132 3.402 -0.983 1.00 0.00 H new ATOM 607 N PHE A 40 11.906 3.794 1.389 1.00 0.00 N ATOM 608 CA PHE A 40 12.991 4.668 1.818 1.00 0.00 C ATOM 609 C PHE A 40 14.271 4.366 1.044 1.00 0.00 C ATOM 610 O PHE A 40 14.470 3.252 0.561 1.00 0.00 O ATOM 611 CB PHE A 40 13.239 4.508 3.319 1.00 0.00 C ATOM 612 CG PHE A 40 12.135 5.062 4.172 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.612 6.320 3.920 1.00 0.00 C ATOM 614 CD2 PHE A 40 11.619 4.326 5.227 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.596 6.833 4.704 1.00 0.00 C ATOM 616 CE2 PHE A 40 10.603 4.833 6.014 1.00 0.00 C ATOM 617 CZ PHE A 40 10.090 6.088 5.752 1.00 0.00 C ATOM 0 H PHE A 40 12.057 2.805 1.588 1.00 0.00 H new ATOM 0 HA PHE A 40 12.698 5.698 1.613 1.00 0.00 H new ATOM 0 HB2 PHE A 40 13.367 3.450 3.547 1.00 0.00 H new ATOM 0 HB3 PHE A 40 14.173 5.006 3.580 1.00 0.00 H new ATOM 0 HD1 PHE A 40 12.003 6.906 3.102 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.016 3.344 5.436 1.00 0.00 H new ATOM 0 HE1 PHE A 40 10.198 7.815 4.498 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.211 4.249 6.833 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.295 6.486 6.365 1.00 0.00 H new ATOM 627 N VAL A 41 15.136 5.369 0.930 1.00 0.00 N ATOM 628 CA VAL A 41 16.398 5.212 0.215 1.00 0.00 C ATOM 629 C VAL A 41 17.572 5.693 1.061 1.00 0.00 C ATOM 630 O VAL A 41 17.511 6.731 1.719 1.00 0.00 O ATOM 631 CB VAL A 41 16.388 5.986 -1.116 1.00 0.00 C ATOM 632 CG1 VAL A 41 17.777 5.997 -1.737 1.00 0.00 C ATOM 633 CG2 VAL A 41 15.371 5.384 -2.074 1.00 0.00 C ATOM 0 H VAL A 41 14.986 6.298 1.323 1.00 0.00 H new ATOM 0 HA VAL A 41 16.515 4.148 0.008 1.00 0.00 H new ATOM 0 HB VAL A 41 16.098 7.017 -0.915 1.00 0.00 H new ATOM 0 HG11 VAL A 41 17.751 6.548 -2.677 1.00 0.00 H new ATOM 0 HG12 VAL A 41 18.477 6.478 -1.054 1.00 0.00 H new ATOM 0 HG13 VAL A 41 18.099 4.973 -1.926 1.00 0.00 H new ATOM 0 HG21 VAL A 41 15.377 5.943 -3.010 1.00 0.00 H new ATOM 0 HG22 VAL A 41 15.629 4.343 -2.271 1.00 0.00 H new ATOM 0 HG23 VAL A 41 14.378 5.433 -1.628 1.00 0.00 H new ATOM 643 N PRO A 42 18.668 4.920 1.044 1.00 0.00 N ATOM 644 CA PRO A 42 18.752 3.681 0.265 1.00 0.00 C ATOM 645 C PRO A 42 17.865 2.579 0.832 1.00 0.00 C ATOM 646 O PRO A 42 17.078 1.967 0.108 1.00 0.00 O ATOM 647 CB PRO A 42 20.228 3.291 0.377 1.00 0.00 C ATOM 648 CG PRO A 42 20.690 3.918 1.647 1.00 0.00 C ATOM 649 CD PRO A 42 19.910 5.196 1.785 1.00 0.00 C ATOM 0 HA PRO A 42 18.411 3.820 -0.761 1.00 0.00 H new ATOM 0 HB2 PRO A 42 20.351 2.208 0.403 1.00 0.00 H new ATOM 0 HB3 PRO A 42 20.800 3.656 -0.476 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.511 3.258 2.496 1.00 0.00 H new ATOM 0 HG3 PRO A 42 21.761 4.116 1.617 1.00 0.00 H new ATOM 0 HD2 PRO A 42 19.710 5.434 2.830 1.00 0.00 H new ATOM 0 HD3 PRO A 42 20.450 6.044 1.363 1.00 0.00 H new ATOM 657 N CYS A 43 17.995 2.329 2.131 1.00 0.00 N ATOM 658 CA CYS A 43 17.205 1.300 2.796 1.00 0.00 C ATOM 659 C CYS A 43 15.727 1.435 2.441 1.00 0.00 C ATOM 660 O CYS A 43 15.091 2.440 2.756 1.00 0.00 O ATOM 661 CB CYS A 43 17.387 1.389 4.312 1.00 0.00 C ATOM 662 SG CYS A 43 16.562 2.821 5.078 1.00 0.00 S ATOM 0 H CYS A 43 18.641 2.826 2.744 1.00 0.00 H new ATOM 0 HA CYS A 43 17.556 0.327 2.451 1.00 0.00 H new ATOM 0 HB2 CYS A 43 17.003 0.476 4.767 1.00 0.00 H new ATOM 0 HB3 CYS A 43 18.453 1.434 4.537 1.00 0.00 H new ATOM 0 HG CYS A 43 15.563 3.195 4.335 1.00 0.00 H new ATOM 667 N GLY A 44 15.186 0.414 1.783 1.00 0.00 N ATOM 668 CA GLY A 44 13.788 0.438 1.396 1.00 0.00 C ATOM 669 C GLY A 44 12.897 -0.265 2.401 1.00 0.00 C ATOM 670 O GLY A 44 12.879 -1.494 2.473 1.00 0.00 O ATOM 0 H GLY A 44 15.691 -0.429 1.511 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.462 1.472 1.287 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.676 -0.036 0.421 1.00 0.00 H new ATOM 674 N HIS A 45 12.156 0.516 3.181 1.00 0.00 N ATOM 675 CA HIS A 45 11.258 -0.039 4.188 1.00 0.00 C ATOM 676 C HIS A 45 9.840 0.493 4.005 1.00 0.00 C ATOM 677 O HIS A 45 9.584 1.684 4.193 1.00 0.00 O ATOM 678 CB HIS A 45 11.764 0.295 5.591 1.00 0.00 C ATOM 679 CG HIS A 45 13.013 -0.440 5.969 1.00 0.00 C ATOM 680 ND1 HIS A 45 13.189 -1.677 6.490 1.00 0.00 N flip ATOM 681 CD2 HIS A 45 14.275 0.097 5.824 1.00 0.00 C flip ATOM 682 CE1 HIS A 45 14.540 -1.863 6.648 1.00 0.00 C flip ATOM 683 NE2 HIS A 45 15.173 -0.779 6.238 1.00 0.00 N flip ATOM 0 H HIS A 45 12.160 1.535 3.135 1.00 0.00 H new ATOM 0 HA HIS A 45 11.238 -1.122 4.065 1.00 0.00 H new ATOM 0 HB2 HIS A 45 11.950 1.367 5.655 1.00 0.00 H new ATOM 0 HB3 HIS A 45 10.983 0.063 6.315 1.00 0.00 H new ATOM 0 HD1 HIS A 45 12.455 -2.346 6.722 1.00 0.00 H new ATOM 0 HD2 HIS A 45 14.495 1.080 5.433 1.00 0.00 H new ATOM 0 HE1 HIS A 45 15.009 -2.752 7.044 1.00 0.00 H new ATOM 691 N LEU A 46 8.923 -0.394 3.636 1.00 0.00 N ATOM 692 CA LEU A 46 7.531 -0.013 3.427 1.00 0.00 C ATOM 693 C LEU A 46 6.762 -0.012 4.744 1.00 0.00 C ATOM 694 O LEU A 46 5.868 -0.832 4.955 1.00 0.00 O ATOM 695 CB LEU A 46 6.864 -0.969 2.435 1.00 0.00 C ATOM 696 CG LEU A 46 7.034 -0.625 0.955 1.00 0.00 C ATOM 697 CD1 LEU A 46 6.931 0.877 0.740 1.00 0.00 C ATOM 698 CD2 LEU A 46 8.364 -1.151 0.435 1.00 0.00 C ATOM 0 H LEU A 46 9.118 -1.382 3.475 1.00 0.00 H new ATOM 0 HA LEU A 46 7.514 0.997 3.018 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.261 -1.970 2.603 1.00 0.00 H new ATOM 0 HB3 LEU A 46 5.798 -1.007 2.659 1.00 0.00 H new ATOM 0 HG LEU A 46 6.232 -1.106 0.395 1.00 0.00 H new ATOM 0 HD11 LEU A 46 7.055 1.102 -0.319 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.954 1.226 1.074 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.711 1.381 1.311 1.00 0.00 H new ATOM 0 HD21 LEU A 46 8.468 -0.897 -0.620 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.180 -0.699 0.999 1.00 0.00 H new ATOM 0 HD23 LEU A 46 8.398 -2.234 0.553 1.00 0.00 H new ATOM 710 N VAL A 47 7.116 0.915 5.629 1.00 0.00 N ATOM 711 CA VAL A 47 6.457 1.025 6.925 1.00 0.00 C ATOM 712 C VAL A 47 5.802 2.391 7.094 1.00 0.00 C ATOM 713 O VAL A 47 5.218 2.688 8.137 1.00 0.00 O ATOM 714 CB VAL A 47 7.451 0.798 8.080 1.00 0.00 C ATOM 715 CG1 VAL A 47 7.985 -0.626 8.054 1.00 0.00 C ATOM 716 CG2 VAL A 47 8.589 1.805 8.009 1.00 0.00 C ATOM 0 H VAL A 47 7.855 1.600 5.472 1.00 0.00 H new ATOM 0 HA VAL A 47 5.690 0.251 6.958 1.00 0.00 H new ATOM 0 HB VAL A 47 6.925 0.945 9.023 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.685 -0.767 8.877 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.157 -1.327 8.158 1.00 0.00 H new ATOM 0 HG13 VAL A 47 8.496 -0.806 7.108 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.282 1.630 8.832 1.00 0.00 H new ATOM 0 HG22 VAL A 47 9.116 1.692 7.061 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.186 2.815 8.082 1.00 0.00 H new ATOM 726 N THR A 48 5.902 3.221 6.061 1.00 0.00 N ATOM 727 CA THR A 48 5.319 4.557 6.094 1.00 0.00 C ATOM 728 C THR A 48 4.504 4.833 4.836 1.00 0.00 C ATOM 729 O THR A 48 4.776 4.275 3.772 1.00 0.00 O ATOM 730 CB THR A 48 6.405 5.640 6.236 1.00 0.00 C ATOM 731 OG1 THR A 48 7.544 5.300 5.436 1.00 0.00 O ATOM 732 CG2 THR A 48 6.828 5.796 7.689 1.00 0.00 C ATOM 0 H THR A 48 6.382 2.992 5.190 1.00 0.00 H new ATOM 0 HA THR A 48 4.663 4.594 6.964 1.00 0.00 H new ATOM 0 HB THR A 48 5.989 6.587 5.892 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.337 5.233 6.008 1.00 0.00 H new ATOM 0 HG21 THR A 48 7.596 6.566 7.764 1.00 0.00 H new ATOM 0 HG22 THR A 48 5.965 6.084 8.290 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.226 4.850 8.056 1.00 0.00 H new ATOM 740 N CYS A 49 3.502 5.696 4.964 1.00 0.00 N ATOM 741 CA CYS A 49 2.646 6.047 3.837 1.00 0.00 C ATOM 742 C CYS A 49 3.220 7.232 3.066 1.00 0.00 C ATOM 743 O CYS A 49 4.317 7.706 3.360 1.00 0.00 O ATOM 744 CB CYS A 49 1.234 6.378 4.326 1.00 0.00 C ATOM 745 SG CYS A 49 1.167 7.729 5.546 1.00 0.00 S ATOM 0 H CYS A 49 3.263 6.165 5.837 1.00 0.00 H new ATOM 0 HA CYS A 49 2.600 5.189 3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.618 6.647 3.468 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.794 5.483 4.766 1.00 0.00 H new ATOM 0 HG CYS A 49 0.454 7.357 6.567 1.00 0.00 H new ATOM 750 N LYS A 50 2.470 7.706 2.077 1.00 0.00 N ATOM 751 CA LYS A 50 2.901 8.837 1.263 1.00 0.00 C ATOM 752 C LYS A 50 3.113 10.078 2.125 1.00 0.00 C ATOM 753 O LYS A 50 4.098 10.797 1.960 1.00 0.00 O ATOM 754 CB LYS A 50 1.868 9.131 0.173 1.00 0.00 C ATOM 755 CG LYS A 50 2.303 10.212 -0.801 1.00 0.00 C ATOM 756 CD LYS A 50 3.051 9.626 -1.987 1.00 0.00 C ATOM 757 CE LYS A 50 3.322 10.679 -3.051 1.00 0.00 C ATOM 758 NZ LYS A 50 2.225 10.747 -4.056 1.00 0.00 N ATOM 0 H LYS A 50 1.560 7.324 1.819 1.00 0.00 H new ATOM 0 HA LYS A 50 3.850 8.575 0.795 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.666 8.214 -0.381 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.932 9.432 0.643 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.428 10.758 -1.155 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.941 10.931 -0.287 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.995 9.198 -1.648 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.469 8.812 -2.419 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.440 11.653 -2.576 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.262 10.453 -3.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.447 11.476 -4.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.128 9.825 -4.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.332 10.988 -3.580 1.00 0.00 H new ATOM 772 N GLN A 51 2.184 10.321 3.044 1.00 0.00 N ATOM 773 CA GLN A 51 2.272 11.474 3.931 1.00 0.00 C ATOM 774 C GLN A 51 3.470 11.352 4.867 1.00 0.00 C ATOM 775 O GLN A 51 4.382 12.178 4.835 1.00 0.00 O ATOM 776 CB GLN A 51 0.985 11.616 4.746 1.00 0.00 C ATOM 777 CG GLN A 51 -0.069 12.482 4.075 1.00 0.00 C ATOM 778 CD GLN A 51 -0.750 11.779 2.917 1.00 0.00 C ATOM 779 OE1 GLN A 51 -1.447 10.689 3.213 1.00 0.00 O flip ATOM 780 NE2 GLN A 51 -0.650 12.212 1.768 1.00 0.00 N flip ATOM 0 H GLN A 51 1.363 9.735 3.193 1.00 0.00 H new ATOM 0 HA GLN A 51 2.405 12.364 3.316 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.568 10.625 4.926 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.227 12.042 5.720 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.819 12.771 4.811 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.395 13.400 3.715 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -0.104 13.054 1.586 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -1.114 11.729 0.999 1.00 0.00 H new ATOM 789 N CYS A 52 3.460 10.317 5.700 1.00 0.00 N ATOM 790 CA CYS A 52 4.545 10.086 6.646 1.00 0.00 C ATOM 791 C CYS A 52 5.890 10.029 5.927 1.00 0.00 C ATOM 792 O CYS A 52 6.800 10.801 6.228 1.00 0.00 O ATOM 793 CB CYS A 52 4.310 8.785 7.416 1.00 0.00 C ATOM 794 SG CYS A 52 2.937 8.866 8.610 1.00 0.00 S ATOM 0 H CYS A 52 2.712 9.625 5.739 1.00 0.00 H new ATOM 0 HA CYS A 52 4.564 10.918 7.350 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.111 7.984 6.704 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.224 8.519 7.947 1.00 0.00 H new ATOM 0 HG CYS A 52 2.472 7.670 8.818 1.00 0.00 H new ATOM 799 N ALA A 53 6.008 9.107 4.976 1.00 0.00 N ATOM 800 CA ALA A 53 7.240 8.950 4.213 1.00 0.00 C ATOM 801 C ALA A 53 7.903 10.300 3.956 1.00 0.00 C ATOM 802 O ALA A 53 9.110 10.452 4.136 1.00 0.00 O ATOM 803 CB ALA A 53 6.959 8.239 2.898 1.00 0.00 C ATOM 0 H ALA A 53 5.265 8.458 4.716 1.00 0.00 H new ATOM 0 HA ALA A 53 7.928 8.343 4.802 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.888 8.129 2.338 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.538 7.254 3.100 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.250 8.824 2.312 1.00 0.00 H new ATOM 809 N GLU A 54 7.104 11.275 3.535 1.00 0.00 N ATOM 810 CA GLU A 54 7.615 12.611 3.252 1.00 0.00 C ATOM 811 C GLU A 54 7.932 13.357 4.544 1.00 0.00 C ATOM 812 O GLU A 54 8.958 14.029 4.650 1.00 0.00 O ATOM 813 CB GLU A 54 6.600 13.405 2.427 1.00 0.00 C ATOM 814 CG GLU A 54 6.375 12.844 1.033 1.00 0.00 C ATOM 815 CD GLU A 54 5.342 13.628 0.248 1.00 0.00 C ATOM 816 OE1 GLU A 54 4.508 14.310 0.880 1.00 0.00 O ATOM 817 OE2 GLU A 54 5.367 13.560 -0.999 1.00 0.00 O ATOM 0 H GLU A 54 6.101 11.165 3.382 1.00 0.00 H new ATOM 0 HA GLU A 54 8.536 12.506 2.678 1.00 0.00 H new ATOM 0 HB2 GLU A 54 5.649 13.425 2.959 1.00 0.00 H new ATOM 0 HB3 GLU A 54 6.941 14.437 2.343 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.319 12.847 0.488 1.00 0.00 H new ATOM 0 HG3 GLU A 54 6.055 11.805 1.111 1.00 0.00 H new ATOM 824 N ALA A 55 7.043 13.235 5.525 1.00 0.00 N ATOM 825 CA ALA A 55 7.228 13.896 6.810 1.00 0.00 C ATOM 826 C ALA A 55 8.553 13.492 7.450 1.00 0.00 C ATOM 827 O ALA A 55 9.343 14.344 7.855 1.00 0.00 O ATOM 828 CB ALA A 55 6.070 13.572 7.742 1.00 0.00 C ATOM 0 H ALA A 55 6.188 12.684 5.453 1.00 0.00 H new ATOM 0 HA ALA A 55 7.251 14.972 6.637 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.222 14.073 8.698 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.137 13.916 7.296 1.00 0.00 H new ATOM 0 HB3 ALA A 55 6.021 12.495 7.900 1.00 0.00 H new ATOM 834 N VAL A 56 8.788 12.187 7.538 1.00 0.00 N ATOM 835 CA VAL A 56 10.017 11.670 8.128 1.00 0.00 C ATOM 836 C VAL A 56 11.225 12.001 7.259 1.00 0.00 C ATOM 837 O VAL A 56 11.290 11.612 6.093 1.00 0.00 O ATOM 838 CB VAL A 56 9.945 10.145 8.328 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.829 9.785 9.297 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.751 9.441 6.993 1.00 0.00 C ATOM 0 H VAL A 56 8.144 11.468 7.208 1.00 0.00 H new ATOM 0 HA VAL A 56 10.129 12.151 9.099 1.00 0.00 H new ATOM 0 HB VAL A 56 10.889 9.808 8.757 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.794 8.703 9.426 1.00 0.00 H new ATOM 0 HG12 VAL A 56 9.017 10.259 10.260 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.876 10.134 8.900 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.702 8.364 7.153 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.823 9.782 6.533 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.588 9.672 6.335 1.00 0.00 H new ATOM 850 N ASP A 57 12.181 12.722 7.836 1.00 0.00 N ATOM 851 CA ASP A 57 13.390 13.104 7.115 1.00 0.00 C ATOM 852 C ASP A 57 14.294 11.897 6.889 1.00 0.00 C ATOM 853 O ASP A 57 14.968 11.794 5.864 1.00 0.00 O ATOM 854 CB ASP A 57 14.147 14.188 7.884 1.00 0.00 C ATOM 855 CG ASP A 57 13.216 15.155 8.588 1.00 0.00 C ATOM 856 OD1 ASP A 57 12.418 15.821 7.896 1.00 0.00 O ATOM 857 OD2 ASP A 57 13.286 15.247 9.831 1.00 0.00 O ATOM 0 H ASP A 57 12.142 13.053 8.800 1.00 0.00 H new ATOM 0 HA ASP A 57 13.094 13.499 6.143 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.802 13.719 8.618 1.00 0.00 H new ATOM 0 HB3 ASP A 57 14.786 14.740 7.194 1.00 0.00 H new ATOM 862 N LYS A 58 14.305 10.984 7.855 1.00 0.00 N ATOM 863 CA LYS A 58 15.126 9.783 7.764 1.00 0.00 C ATOM 864 C LYS A 58 14.354 8.558 8.244 1.00 0.00 C ATOM 865 O LYS A 58 13.559 8.641 9.182 1.00 0.00 O ATOM 866 CB LYS A 58 16.404 9.949 8.590 1.00 0.00 C ATOM 867 CG LYS A 58 16.146 10.274 10.051 1.00 0.00 C ATOM 868 CD LYS A 58 17.433 10.275 10.858 1.00 0.00 C ATOM 869 CE LYS A 58 18.117 11.633 10.813 1.00 0.00 C ATOM 870 NZ LYS A 58 19.311 11.683 11.703 1.00 0.00 N ATOM 0 H LYS A 58 13.754 11.054 8.710 1.00 0.00 H new ATOM 0 HA LYS A 58 15.394 9.635 6.718 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.988 9.031 8.528 1.00 0.00 H new ATOM 0 HB3 LYS A 58 17.010 10.742 8.151 1.00 0.00 H new ATOM 0 HG2 LYS A 58 15.666 11.250 10.128 1.00 0.00 H new ATOM 0 HG3 LYS A 58 15.453 9.544 10.470 1.00 0.00 H new ATOM 0 HD2 LYS A 58 17.215 10.010 11.893 1.00 0.00 H new ATOM 0 HD3 LYS A 58 18.108 9.513 10.469 1.00 0.00 H new ATOM 0 HE2 LYS A 58 18.418 11.854 9.789 1.00 0.00 H new ATOM 0 HE3 LYS A 58 17.409 12.406 11.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 19.749 12.625 11.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 19.021 11.497 12.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 19.998 10.962 11.403 1.00 0.00 H new ATOM 884 N CYS A 59 14.593 7.422 7.597 1.00 0.00 N ATOM 885 CA CYS A 59 13.921 6.180 7.959 1.00 0.00 C ATOM 886 C CYS A 59 13.691 6.104 9.465 1.00 0.00 C ATOM 887 O CYS A 59 14.629 6.114 10.263 1.00 0.00 O ATOM 888 CB CYS A 59 14.745 4.977 7.496 1.00 0.00 C ATOM 889 SG CYS A 59 13.824 3.405 7.488 1.00 0.00 S ATOM 0 H CYS A 59 15.247 7.336 6.819 1.00 0.00 H new ATOM 0 HA CYS A 59 12.952 6.162 7.461 1.00 0.00 H new ATOM 0 HB2 CYS A 59 15.120 5.172 6.491 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.614 4.873 8.146 1.00 0.00 H new ATOM 0 HG CYS A 59 12.653 3.591 6.954 1.00 0.00 H new ATOM 894 N PRO A 60 12.413 6.026 9.866 1.00 0.00 N ATOM 895 CA PRO A 60 12.030 5.946 11.278 1.00 0.00 C ATOM 896 C PRO A 60 12.411 4.611 11.908 1.00 0.00 C ATOM 897 O PRO A 60 12.090 4.346 13.066 1.00 0.00 O ATOM 898 CB PRO A 60 10.508 6.106 11.243 1.00 0.00 C ATOM 899 CG PRO A 60 10.110 5.639 9.885 1.00 0.00 C ATOM 900 CD PRO A 60 11.244 6.010 8.970 1.00 0.00 C ATOM 0 HA PRO A 60 12.538 6.699 11.881 1.00 0.00 H new ATOM 0 HB2 PRO A 60 10.029 5.513 12.022 1.00 0.00 H new ATOM 0 HB3 PRO A 60 10.215 7.143 11.407 1.00 0.00 H new ATOM 0 HG2 PRO A 60 9.939 4.563 9.877 1.00 0.00 H new ATOM 0 HG3 PRO A 60 9.181 6.112 9.567 1.00 0.00 H new ATOM 0 HD2 PRO A 60 11.365 5.285 8.165 1.00 0.00 H new ATOM 0 HD3 PRO A 60 11.082 6.981 8.503 1.00 0.00 H new ATOM 908 N MET A 61 13.097 3.773 11.137 1.00 0.00 N ATOM 909 CA MET A 61 13.523 2.465 11.621 1.00 0.00 C ATOM 910 C MET A 61 15.038 2.319 11.531 1.00 0.00 C ATOM 911 O MET A 61 15.669 1.730 12.410 1.00 0.00 O ATOM 912 CB MET A 61 12.843 1.354 10.818 1.00 0.00 C ATOM 913 CG MET A 61 11.340 1.282 11.033 1.00 0.00 C ATOM 914 SD MET A 61 10.673 -0.365 10.723 1.00 0.00 S ATOM 915 CE MET A 61 11.289 -0.675 9.070 1.00 0.00 C ATOM 0 H MET A 61 13.369 3.976 10.175 1.00 0.00 H new ATOM 0 HA MET A 61 13.229 2.379 12.667 1.00 0.00 H new ATOM 0 HB2 MET A 61 13.043 1.509 9.758 1.00 0.00 H new ATOM 0 HB3 MET A 61 13.287 0.396 11.090 1.00 0.00 H new ATOM 0 HG2 MET A 61 11.109 1.577 12.057 1.00 0.00 H new ATOM 0 HG3 MET A 61 10.848 1.999 10.376 1.00 0.00 H new ATOM 0 HE1 MET A 61 10.684 -1.448 8.595 1.00 0.00 H new ATOM 0 HE2 MET A 61 11.233 0.242 8.483 1.00 0.00 H new ATOM 0 HE3 MET A 61 12.326 -1.008 9.124 1.00 0.00 H new ATOM 925 N CYS A 62 15.618 2.858 10.463 1.00 0.00 N ATOM 926 CA CYS A 62 17.059 2.787 10.257 1.00 0.00 C ATOM 927 C CYS A 62 17.696 4.168 10.386 1.00 0.00 C ATOM 928 O CYS A 62 18.907 4.322 10.229 1.00 0.00 O ATOM 929 CB CYS A 62 17.371 2.196 8.881 1.00 0.00 C ATOM 930 SG CYS A 62 16.359 0.744 8.449 1.00 0.00 S ATOM 0 H CYS A 62 15.111 3.349 9.727 1.00 0.00 H new ATOM 0 HA CYS A 62 17.479 2.139 11.027 1.00 0.00 H new ATOM 0 HB2 CYS A 62 17.223 2.967 8.124 1.00 0.00 H new ATOM 0 HB3 CYS A 62 18.424 1.915 8.848 1.00 0.00 H new ATOM 0 HG CYS A 62 16.379 0.569 7.161 1.00 0.00 H new ATOM 935 N TYR A 63 16.870 5.169 10.673 1.00 0.00 N ATOM 936 CA TYR A 63 17.351 6.537 10.821 1.00 0.00 C ATOM 937 C TYR A 63 18.269 6.920 9.663 1.00 0.00 C ATOM 938 O TYR A 63 19.184 7.729 9.821 1.00 0.00 O ATOM 939 CB TYR A 63 18.092 6.699 12.149 1.00 0.00 C ATOM 940 CG TYR A 63 17.174 6.860 13.339 1.00 0.00 C ATOM 941 CD1 TYR A 63 16.095 6.006 13.530 1.00 0.00 C ATOM 942 CD2 TYR A 63 17.385 7.867 14.273 1.00 0.00 C ATOM 943 CE1 TYR A 63 15.253 6.150 14.616 1.00 0.00 C ATOM 944 CE2 TYR A 63 16.549 8.018 15.362 1.00 0.00 C ATOM 945 CZ TYR A 63 15.484 7.158 15.529 1.00 0.00 C ATOM 946 OH TYR A 63 14.649 7.304 16.612 1.00 0.00 O ATOM 0 H TYR A 63 15.865 5.058 10.808 1.00 0.00 H new ATOM 0 HA TYR A 63 16.487 7.202 10.812 1.00 0.00 H new ATOM 0 HB2 TYR A 63 18.730 5.829 12.308 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.747 7.568 12.086 1.00 0.00 H new ATOM 0 HD1 TYR A 63 15.911 5.216 12.817 1.00 0.00 H new ATOM 0 HD2 TYR A 63 18.217 8.543 14.145 1.00 0.00 H new ATOM 0 HE1 TYR A 63 14.419 5.477 14.749 1.00 0.00 H new ATOM 0 HE2 TYR A 63 16.728 8.805 16.079 1.00 0.00 H new ATOM 0 HH TYR A 63 14.951 8.060 17.158 1.00 0.00 H new ATOM 956 N THR A 64 18.017 6.333 8.498 1.00 0.00 N ATOM 957 CA THR A 64 18.819 6.611 7.313 1.00 0.00 C ATOM 958 C THR A 64 18.252 7.789 6.529 1.00 0.00 C ATOM 959 O THR A 64 17.151 7.712 5.984 1.00 0.00 O ATOM 960 CB THR A 64 18.897 5.382 6.387 1.00 0.00 C ATOM 961 OG1 THR A 64 19.382 4.249 7.116 1.00 0.00 O ATOM 962 CG2 THR A 64 19.809 5.656 5.200 1.00 0.00 C ATOM 0 H THR A 64 17.264 5.662 8.349 1.00 0.00 H new ATOM 0 HA THR A 64 19.822 6.859 7.661 1.00 0.00 H new ATOM 0 HB THR A 64 17.895 5.171 6.014 1.00 0.00 H new ATOM 0 HG1 THR A 64 19.427 3.472 6.521 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.849 4.774 4.560 1.00 0.00 H new ATOM 0 HG22 THR A 64 19.421 6.500 4.630 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.812 5.890 5.558 1.00 0.00 H new ATOM 970 N VAL A 65 19.011 8.878 6.476 1.00 0.00 N ATOM 971 CA VAL A 65 18.585 10.073 5.756 1.00 0.00 C ATOM 972 C VAL A 65 17.888 9.708 4.451 1.00 0.00 C ATOM 973 O VAL A 65 18.499 9.136 3.548 1.00 0.00 O ATOM 974 CB VAL A 65 19.777 10.998 5.448 1.00 0.00 C ATOM 975 CG1 VAL A 65 19.320 12.212 4.654 1.00 0.00 C ATOM 976 CG2 VAL A 65 20.469 11.421 6.735 1.00 0.00 C ATOM 0 H VAL A 65 19.924 8.958 6.923 1.00 0.00 H new ATOM 0 HA VAL A 65 17.884 10.600 6.404 1.00 0.00 H new ATOM 0 HB VAL A 65 20.495 10.447 4.841 1.00 0.00 H new ATOM 0 HG11 VAL A 65 20.176 12.854 4.446 1.00 0.00 H new ATOM 0 HG12 VAL A 65 18.874 11.886 3.714 1.00 0.00 H new ATOM 0 HG13 VAL A 65 18.582 12.768 5.232 1.00 0.00 H new ATOM 0 HG21 VAL A 65 21.309 12.074 6.499 1.00 0.00 H new ATOM 0 HG22 VAL A 65 19.762 11.955 7.370 1.00 0.00 H new ATOM 0 HG23 VAL A 65 20.833 10.538 7.260 1.00 0.00 H new ATOM 986 N ILE A 66 16.605 10.044 4.357 1.00 0.00 N ATOM 987 CA ILE A 66 15.825 9.753 3.161 1.00 0.00 C ATOM 988 C ILE A 66 15.998 10.847 2.113 1.00 0.00 C ATOM 989 O ILE A 66 15.301 11.863 2.138 1.00 0.00 O ATOM 990 CB ILE A 66 14.328 9.603 3.488 1.00 0.00 C ATOM 991 CG1 ILE A 66 14.112 8.460 4.482 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.529 9.363 2.216 1.00 0.00 C ATOM 993 CD1 ILE A 66 12.907 8.655 5.375 1.00 0.00 C ATOM 0 H ILE A 66 16.084 10.518 5.095 1.00 0.00 H new ATOM 0 HA ILE A 66 16.198 8.809 2.763 1.00 0.00 H new ATOM 0 HB ILE A 66 13.977 10.528 3.945 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.998 7.527 3.931 1.00 0.00 H new ATOM 0 HG13 ILE A 66 15.002 8.357 5.103 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.473 9.259 2.464 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.661 10.207 1.539 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.880 8.451 1.733 1.00 0.00 H new ATOM 0 HD11 ILE A 66 12.816 7.807 6.053 1.00 0.00 H new ATOM 0 HD12 ILE A 66 13.027 9.571 5.953 1.00 0.00 H new ATOM 0 HD13 ILE A 66 12.008 8.728 4.763 1.00 0.00 H new ATOM 1005 N THR A 67 16.930 10.633 1.190 1.00 0.00 N ATOM 1006 CA THR A 67 17.195 11.600 0.132 1.00 0.00 C ATOM 1007 C THR A 67 16.437 11.242 -1.142 1.00 0.00 C ATOM 1008 O THR A 67 16.784 11.697 -2.232 1.00 0.00 O ATOM 1009 CB THR A 67 18.699 11.686 -0.187 1.00 0.00 C ATOM 1010 OG1 THR A 67 18.933 12.693 -1.178 1.00 0.00 O ATOM 1011 CG2 THR A 67 19.225 10.348 -0.684 1.00 0.00 C ATOM 0 H THR A 67 17.514 9.798 1.154 1.00 0.00 H new ATOM 0 HA THR A 67 16.852 12.569 0.496 1.00 0.00 H new ATOM 0 HB THR A 67 19.227 11.948 0.730 1.00 0.00 H new ATOM 0 HG1 THR A 67 18.170 12.731 -1.792 1.00 0.00 H new ATOM 0 HG21 THR A 67 20.289 10.434 -0.903 1.00 0.00 H new ATOM 0 HG22 THR A 67 19.072 9.589 0.084 1.00 0.00 H new ATOM 0 HG23 THR A 67 18.691 10.061 -1.590 1.00 0.00 H new ATOM 1019 N PHE A 68 15.399 10.425 -0.997 1.00 0.00 N ATOM 1020 CA PHE A 68 14.591 10.007 -2.137 1.00 0.00 C ATOM 1021 C PHE A 68 13.270 9.400 -1.673 1.00 0.00 C ATOM 1022 O PHE A 68 13.155 8.920 -0.545 1.00 0.00 O ATOM 1023 CB PHE A 68 15.359 8.994 -2.989 1.00 0.00 C ATOM 1024 CG PHE A 68 14.857 8.896 -4.401 1.00 0.00 C ATOM 1025 CD1 PHE A 68 15.248 9.822 -5.355 1.00 0.00 C ATOM 1026 CD2 PHE A 68 13.995 7.877 -4.775 1.00 0.00 C ATOM 1027 CE1 PHE A 68 14.787 9.734 -6.655 1.00 0.00 C ATOM 1028 CE2 PHE A 68 13.531 7.784 -6.073 1.00 0.00 C ATOM 1029 CZ PHE A 68 13.929 8.713 -7.015 1.00 0.00 C ATOM 0 H PHE A 68 15.098 10.039 -0.102 1.00 0.00 H new ATOM 0 HA PHE A 68 14.374 10.889 -2.740 1.00 0.00 H new ATOM 0 HB2 PHE A 68 16.413 9.270 -3.005 1.00 0.00 H new ATOM 0 HB3 PHE A 68 15.293 8.012 -2.520 1.00 0.00 H new ATOM 0 HD1 PHE A 68 15.920 10.621 -5.080 1.00 0.00 H new ATOM 0 HD2 PHE A 68 13.682 7.147 -4.043 1.00 0.00 H new ATOM 0 HE1 PHE A 68 15.097 10.463 -7.389 1.00 0.00 H new ATOM 0 HE2 PHE A 68 12.858 6.986 -6.351 1.00 0.00 H new ATOM 0 HZ PHE A 68 13.570 8.641 -8.031 1.00 0.00 H new ATOM 1039 N LYS A 69 12.274 9.425 -2.552 1.00 0.00 N ATOM 1040 CA LYS A 69 10.960 8.878 -2.236 1.00 0.00 C ATOM 1041 C LYS A 69 10.447 8.001 -3.374 1.00 0.00 C ATOM 1042 O LYS A 69 9.752 8.477 -4.271 1.00 0.00 O ATOM 1043 CB LYS A 69 9.966 10.009 -1.962 1.00 0.00 C ATOM 1044 CG LYS A 69 9.923 10.442 -0.507 1.00 0.00 C ATOM 1045 CD LYS A 69 11.103 11.331 -0.155 1.00 0.00 C ATOM 1046 CE LYS A 69 10.879 12.060 1.161 1.00 0.00 C ATOM 1047 NZ LYS A 69 11.785 13.234 1.307 1.00 0.00 N ATOM 0 H LYS A 69 12.352 9.819 -3.490 1.00 0.00 H new ATOM 0 HA LYS A 69 11.056 8.262 -1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 69 10.226 10.868 -2.580 1.00 0.00 H new ATOM 0 HB3 LYS A 69 8.970 9.688 -2.266 1.00 0.00 H new ATOM 0 HG2 LYS A 69 8.993 10.976 -0.313 1.00 0.00 H new ATOM 0 HG3 LYS A 69 9.925 9.562 0.136 1.00 0.00 H new ATOM 0 HD2 LYS A 69 12.008 10.727 -0.088 1.00 0.00 H new ATOM 0 HD3 LYS A 69 11.263 12.057 -0.952 1.00 0.00 H new ATOM 0 HE2 LYS A 69 9.842 12.392 1.220 1.00 0.00 H new ATOM 0 HE3 LYS A 69 11.041 11.371 1.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 11.601 13.704 2.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 12.774 12.915 1.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 11.613 13.904 0.530 1.00 0.00 H new ATOM 1061 N GLN A 70 10.794 6.719 -3.330 1.00 0.00 N ATOM 1062 CA GLN A 70 10.368 5.777 -4.358 1.00 0.00 C ATOM 1063 C GLN A 70 9.017 5.163 -4.007 1.00 0.00 C ATOM 1064 O GLN A 70 8.614 5.144 -2.843 1.00 0.00 O ATOM 1065 CB GLN A 70 11.413 4.673 -4.533 1.00 0.00 C ATOM 1066 CG GLN A 70 11.125 3.743 -5.700 1.00 0.00 C ATOM 1067 CD GLN A 70 10.685 4.487 -6.945 1.00 0.00 C ATOM 1068 OE1 GLN A 70 9.542 4.096 -7.496 1.00 0.00 O flip ATOM 1069 NE2 GLN A 70 11.365 5.404 -7.407 1.00 0.00 N flip ATOM 0 H GLN A 70 11.369 6.309 -2.594 1.00 0.00 H new ATOM 0 HA GLN A 70 10.266 6.323 -5.296 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.392 5.130 -4.677 1.00 0.00 H new ATOM 0 HB3 GLN A 70 11.467 4.086 -3.616 1.00 0.00 H new ATOM 0 HG2 GLN A 70 12.019 3.162 -5.926 1.00 0.00 H new ATOM 0 HG3 GLN A 70 10.349 3.034 -5.412 1.00 0.00 H new ATOM 0 HE21 GLN A 70 12.237 5.672 -6.951 1.00 0.00 H new ATOM 0 HE22 GLN A 70 11.056 5.896 -8.245 1.00 0.00 H new ATOM 1078 N LYS A 71 8.319 4.662 -5.020 1.00 0.00 N ATOM 1079 CA LYS A 71 7.012 4.046 -4.820 1.00 0.00 C ATOM 1080 C LYS A 71 7.019 2.593 -5.286 1.00 0.00 C ATOM 1081 O LYS A 71 7.663 2.253 -6.278 1.00 0.00 O ATOM 1082 CB LYS A 71 5.935 4.829 -5.574 1.00 0.00 C ATOM 1083 CG LYS A 71 6.003 6.330 -5.346 1.00 0.00 C ATOM 1084 CD LYS A 71 5.590 7.102 -6.588 1.00 0.00 C ATOM 1085 CE LYS A 71 4.096 6.979 -6.848 1.00 0.00 C ATOM 1086 NZ LYS A 71 3.549 8.189 -7.522 1.00 0.00 N ATOM 0 H LYS A 71 8.637 4.670 -5.989 1.00 0.00 H new ATOM 0 HA LYS A 71 6.788 4.067 -3.754 1.00 0.00 H new ATOM 0 HB2 LYS A 71 6.031 4.627 -6.641 1.00 0.00 H new ATOM 0 HB3 LYS A 71 4.953 4.467 -5.268 1.00 0.00 H new ATOM 0 HG2 LYS A 71 5.353 6.602 -4.514 1.00 0.00 H new ATOM 0 HG3 LYS A 71 7.018 6.610 -5.063 1.00 0.00 H new ATOM 0 HD2 LYS A 71 5.855 8.153 -6.470 1.00 0.00 H new ATOM 0 HD3 LYS A 71 6.143 6.729 -7.450 1.00 0.00 H new ATOM 0 HE2 LYS A 71 3.906 6.102 -7.466 1.00 0.00 H new ATOM 0 HE3 LYS A 71 3.575 6.822 -5.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 2.529 8.066 -7.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 3.707 9.023 -6.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 4.028 8.324 -8.435 1.00 0.00 H new ATOM 1100 N ILE A 72 6.296 1.743 -4.565 1.00 0.00 N ATOM 1101 CA ILE A 72 6.217 0.328 -4.907 1.00 0.00 C ATOM 1102 C ILE A 72 5.014 0.044 -5.800 1.00 0.00 C ATOM 1103 O ILE A 72 4.068 0.831 -5.854 1.00 0.00 O ATOM 1104 CB ILE A 72 6.124 -0.552 -3.646 1.00 0.00 C ATOM 1105 CG1 ILE A 72 4.683 -0.595 -3.133 1.00 0.00 C ATOM 1106 CG2 ILE A 72 7.061 -0.030 -2.566 1.00 0.00 C ATOM 1107 CD1 ILE A 72 4.261 0.665 -2.410 1.00 0.00 C ATOM 0 H ILE A 72 5.757 2.009 -3.741 1.00 0.00 H new ATOM 0 HA ILE A 72 7.132 0.083 -5.445 1.00 0.00 H new ATOM 0 HB ILE A 72 6.428 -1.566 -3.905 1.00 0.00 H new ATOM 0 HG12 ILE A 72 4.011 -0.764 -3.975 1.00 0.00 H new ATOM 0 HG13 ILE A 72 4.571 -1.445 -2.460 1.00 0.00 H new ATOM 0 HG21 ILE A 72 6.984 -0.662 -1.681 1.00 0.00 H new ATOM 0 HG22 ILE A 72 8.086 -0.046 -2.935 1.00 0.00 H new ATOM 0 HG23 ILE A 72 6.784 0.992 -2.307 1.00 0.00 H new ATOM 0 HD11 ILE A 72 3.229 0.564 -2.074 1.00 0.00 H new ATOM 0 HD12 ILE A 72 4.909 0.824 -1.548 1.00 0.00 H new ATOM 0 HD13 ILE A 72 4.341 1.516 -3.086 1.00 0.00 H new