USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 408 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 52 LYS NZ :NH3+ 154:sc= 1.23 (180deg=0) USER MOD Set 1.2: A 64 GLN : amide:sc= 0.245 K(o=1.5,f=-6.1!) USER MOD Single : A 35 GLN : amide:sc= 0.308 K(o=0.31,f=-2.9!) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0128 USER MOD Single : A 47 TYR OH : rot 63:sc= 1.98 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -42:sc= 0.0183 USER MOD Single : A 61 CYS SG : rot 22:sc= -12.5! USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -1.64 K(o=-1.6,f=-0.93) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 375 N LEU A 31 9.013 3.333 -1.942 1.00 0.00 N ATOM 376 CA LEU A 31 7.796 3.638 -1.184 1.00 0.00 C ATOM 377 C LEU A 31 7.949 4.986 -0.475 1.00 0.00 C ATOM 378 O LEU A 31 8.778 5.133 0.429 1.00 0.00 O ATOM 379 CB LEU A 31 7.499 2.513 -0.163 1.00 0.00 C ATOM 380 CG LEU A 31 6.520 1.391 -0.604 1.00 0.00 C ATOM 381 CD1 LEU A 31 5.347 1.935 -1.403 1.00 0.00 C ATOM 382 CD2 LEU A 31 7.234 0.309 -1.398 1.00 0.00 C ATOM 0 HA LEU A 31 6.955 3.700 -1.874 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.446 2.047 0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.099 2.974 0.740 1.00 0.00 H new ATOM 0 HG LEU A 31 6.127 0.949 0.312 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.690 1.114 -1.689 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.792 2.649 -0.794 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.717 2.433 -2.299 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.519 -0.460 -1.690 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.680 0.747 -2.291 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.016 -0.138 -0.783 1.00 0.00 H new ATOM 394 N TRP A 32 7.145 5.972 -0.908 1.00 0.00 N ATOM 395 CA TRP A 32 7.184 7.329 -0.340 1.00 0.00 C ATOM 396 C TRP A 32 5.788 7.963 -0.336 1.00 0.00 C ATOM 397 O TRP A 32 4.910 7.536 -1.088 1.00 0.00 O ATOM 398 CB TRP A 32 8.190 8.218 -1.117 1.00 0.00 C ATOM 399 CG TRP A 32 7.827 8.486 -2.558 1.00 0.00 C ATOM 400 CD1 TRP A 32 7.822 7.586 -3.584 1.00 0.00 C ATOM 401 CD2 TRP A 32 7.421 9.743 -3.125 1.00 0.00 C ATOM 402 NE1 TRP A 32 7.430 8.200 -4.748 1.00 0.00 N ATOM 403 CE2 TRP A 32 7.181 9.522 -4.494 1.00 0.00 C ATOM 404 CE3 TRP A 32 7.233 11.032 -2.610 1.00 0.00 C ATOM 405 CZ2 TRP A 32 6.764 10.537 -5.352 1.00 0.00 C ATOM 406 CZ3 TRP A 32 6.820 12.038 -3.463 1.00 0.00 C ATOM 407 CH2 TRP A 32 6.590 11.785 -4.821 1.00 0.00 C ATOM 0 H TRP A 32 6.458 5.853 -1.652 1.00 0.00 H new ATOM 0 HA TRP A 32 7.521 7.254 0.694 1.00 0.00 H new ATOM 0 HB2 TRP A 32 8.284 9.172 -0.599 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.170 7.742 -1.088 1.00 0.00 H new ATOM 0 HD1 TRP A 32 8.088 6.543 -3.494 1.00 0.00 H new ATOM 0 HE1 TRP A 32 7.339 7.744 -5.656 1.00 0.00 H new ATOM 0 HE3 TRP A 32 7.408 11.236 -1.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.584 10.345 -6.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 6.672 13.035 -3.076 1.00 0.00 H new ATOM 0 HH2 TRP A 32 6.269 12.592 -5.462 1.00 0.00 H new ATOM 418 N GLU A 33 5.604 9.003 0.497 1.00 0.00 N ATOM 419 CA GLU A 33 4.315 9.709 0.614 1.00 0.00 C ATOM 420 C GLU A 33 3.930 10.407 -0.698 1.00 0.00 C ATOM 421 O GLU A 33 4.626 11.317 -1.161 1.00 0.00 O ATOM 422 CB GLU A 33 4.374 10.730 1.755 1.00 0.00 C ATOM 423 CG GLU A 33 4.177 10.117 3.132 1.00 0.00 C ATOM 424 CD GLU A 33 4.278 11.142 4.246 1.00 0.00 C ATOM 425 OE1 GLU A 33 3.278 11.847 4.496 1.00 0.00 O1- ATOM 426 OE2 GLU A 33 5.358 11.239 4.866 1.00 0.00 O ATOM 0 H GLU A 33 6.336 9.375 1.102 1.00 0.00 H new ATOM 0 HA GLU A 33 3.549 8.966 0.833 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.338 11.238 1.727 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.609 11.489 1.592 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.201 9.634 3.175 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.924 9.339 3.290 1.00 0.00 H new ATOM 433 N GLY A 34 2.816 9.954 -1.286 1.00 0.00 N ATOM 434 CA GLY A 34 2.332 10.506 -2.543 1.00 0.00 C ATOM 435 C GLY A 34 2.791 9.691 -3.738 1.00 0.00 C ATOM 436 O GLY A 34 2.946 10.227 -4.839 1.00 0.00 O ATOM 0 H GLY A 34 2.237 9.205 -0.905 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.243 10.543 -2.527 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.684 11.532 -2.648 1.00 0.00 H new ATOM 440 N GLN A 35 3.006 8.388 -3.510 1.00 0.00 N ATOM 441 CA GLN A 35 3.452 7.475 -4.552 1.00 0.00 C ATOM 442 C GLN A 35 2.264 6.662 -5.064 1.00 0.00 C ATOM 443 O GLN A 35 1.626 5.936 -4.294 1.00 0.00 O ATOM 444 CB GLN A 35 4.580 6.566 -3.990 1.00 0.00 C ATOM 445 CG GLN A 35 4.738 5.194 -4.669 1.00 0.00 C ATOM 446 CD GLN A 35 6.054 5.028 -5.409 1.00 0.00 C ATOM 447 OE1 GLN A 35 6.547 5.948 -6.065 1.00 0.00 O ATOM 448 NE2 GLN A 35 6.620 3.832 -5.316 1.00 0.00 N ATOM 0 H GLN A 35 2.874 7.946 -2.600 1.00 0.00 H new ATOM 0 HA GLN A 35 3.859 8.032 -5.396 1.00 0.00 H new ATOM 0 HB2 GLN A 35 5.526 7.101 -4.072 1.00 0.00 H new ATOM 0 HB3 GLN A 35 4.395 6.405 -2.928 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.655 4.413 -3.914 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.916 5.048 -5.370 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.177 3.100 -4.762 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.499 3.645 -5.799 1.00 0.00 H new ATOM 457 N ASP A 36 1.965 6.795 -6.367 1.00 0.00 N ATOM 458 CA ASP A 36 0.867 6.042 -6.984 1.00 0.00 C ATOM 459 C ASP A 36 1.273 4.576 -7.069 1.00 0.00 C ATOM 460 O ASP A 36 2.169 4.202 -7.834 1.00 0.00 O ATOM 461 CB ASP A 36 0.504 6.596 -8.367 1.00 0.00 C ATOM 462 CG ASP A 36 -0.131 7.973 -8.297 1.00 0.00 C ATOM 463 OD1 ASP A 36 -1.317 8.062 -7.914 1.00 0.00 O ATOM 464 OD2 ASP A 36 0.557 8.962 -8.625 1.00 0.00 O1- ATOM 0 H ASP A 36 2.465 7.412 -7.007 1.00 0.00 H new ATOM 0 HA ASP A 36 -0.026 6.143 -6.367 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.403 6.645 -8.982 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.182 5.908 -8.861 1.00 0.00 H new ATOM 469 N VAL A 37 0.607 3.762 -6.260 1.00 0.00 N ATOM 470 CA VAL A 37 0.911 2.342 -6.160 1.00 0.00 C ATOM 471 C VAL A 37 -0.220 1.455 -6.658 1.00 0.00 C ATOM 472 O VAL A 37 -1.343 1.912 -6.890 1.00 0.00 O ATOM 473 CB VAL A 37 1.219 1.944 -4.687 1.00 0.00 C ATOM 474 CG1 VAL A 37 2.559 2.513 -4.245 1.00 0.00 C ATOM 475 CG2 VAL A 37 0.089 2.369 -3.728 1.00 0.00 C ATOM 0 H VAL A 37 -0.157 4.067 -5.657 1.00 0.00 H new ATOM 0 HA VAL A 37 1.782 2.184 -6.795 1.00 0.00 H new ATOM 0 HB VAL A 37 1.279 0.856 -4.646 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.755 2.223 -3.213 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.349 2.124 -4.887 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.534 3.600 -4.318 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.344 2.072 -2.711 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.036 3.451 -3.770 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.841 1.885 -4.025 1.00 0.00 H new ATOM 485 N LEU A 38 0.116 0.176 -6.810 1.00 0.00 N ATOM 486 CA LEU A 38 -0.828 -0.833 -7.230 1.00 0.00 C ATOM 487 C LEU A 38 -0.891 -1.911 -6.168 1.00 0.00 C ATOM 488 O LEU A 38 -0.010 -2.774 -6.062 1.00 0.00 O ATOM 489 CB LEU A 38 -0.426 -1.398 -8.596 1.00 0.00 C ATOM 490 CG LEU A 38 -0.557 -0.413 -9.764 1.00 0.00 C ATOM 491 CD1 LEU A 38 0.201 -0.919 -10.980 1.00 0.00 C ATOM 492 CD2 LEU A 38 -2.019 -0.182 -10.103 1.00 0.00 C ATOM 0 H LEU A 38 1.056 -0.182 -6.642 1.00 0.00 H new ATOM 0 HA LEU A 38 -1.821 -0.399 -7.344 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.608 -1.740 -8.542 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.041 -2.273 -8.807 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.119 0.538 -9.461 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.095 -0.206 -11.797 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.256 -1.031 -10.730 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.204 -1.884 -11.286 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.093 0.520 -10.934 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.481 -1.128 -10.384 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.533 0.229 -9.234 1.00 0.00 H new ATOM 504 N ALA A 39 -1.949 -1.829 -5.369 1.00 0.00 N ATOM 505 CA ALA A 39 -2.187 -2.758 -4.281 1.00 0.00 C ATOM 506 C ALA A 39 -3.078 -3.900 -4.765 1.00 0.00 C ATOM 507 O ALA A 39 -4.269 -3.712 -5.022 1.00 0.00 O ATOM 508 CB ALA A 39 -2.816 -2.007 -3.114 1.00 0.00 C ATOM 0 H ALA A 39 -2.667 -1.111 -5.462 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.247 -3.193 -3.941 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.998 -2.699 -2.292 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -2.140 -1.219 -2.782 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -3.760 -1.565 -3.432 1.00 0.00 H new ATOM 514 N ARG A 40 -2.479 -5.081 -4.904 1.00 0.00 N ATOM 515 CA ARG A 40 -3.186 -6.271 -5.383 1.00 0.00 C ATOM 516 C ARG A 40 -4.145 -6.822 -4.325 1.00 0.00 C ATOM 517 O ARG A 40 -3.758 -7.014 -3.167 1.00 0.00 O ATOM 518 CB ARG A 40 -2.169 -7.347 -5.756 1.00 0.00 C ATOM 519 CG ARG A 40 -2.469 -8.067 -7.066 1.00 0.00 C ATOM 520 CD ARG A 40 -1.190 -8.471 -7.781 1.00 0.00 C ATOM 521 NE ARG A 40 -0.650 -7.377 -8.595 1.00 0.00 N ATOM 522 CZ ARG A 40 0.525 -7.411 -9.241 1.00 0.00 C ATOM 523 NH1 ARG A 40 1.313 -8.484 -9.183 1.00 0.00 N1+ ATOM 524 NH2 ARG A 40 0.912 -6.360 -9.951 1.00 0.00 N ATOM 0 H ARG A 40 -1.495 -5.242 -4.689 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.775 -5.987 -6.255 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.182 -6.889 -5.824 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.125 -8.082 -4.953 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.072 -8.953 -6.866 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.060 -7.418 -7.713 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.445 -8.779 -7.047 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.387 -9.334 -8.417 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.209 -6.528 -8.676 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.026 -9.299 -8.640 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.203 -8.491 -9.681 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.317 -5.533 -10.003 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.804 -6.379 -10.445 1.00 0.00 H new ATOM 538 N TRP A 41 -5.394 -7.071 -4.737 1.00 0.00 N ATOM 539 CA TRP A 41 -6.412 -7.611 -3.837 1.00 0.00 C ATOM 540 C TRP A 41 -6.441 -9.146 -3.911 1.00 0.00 C ATOM 541 O TRP A 41 -6.077 -9.736 -4.933 1.00 0.00 O ATOM 542 CB TRP A 41 -7.785 -6.975 -4.136 1.00 0.00 C ATOM 543 CG TRP A 41 -8.875 -7.317 -3.137 1.00 0.00 C ATOM 544 CD1 TRP A 41 -8.754 -7.459 -1.777 1.00 0.00 C ATOM 545 CD2 TRP A 41 -10.256 -7.549 -3.434 1.00 0.00 C ATOM 546 NE1 TRP A 41 -9.972 -7.772 -1.224 1.00 0.00 N ATOM 547 CE2 TRP A 41 -10.910 -7.829 -2.220 1.00 0.00 C ATOM 548 CE3 TRP A 41 -10.998 -7.544 -4.612 1.00 0.00 C ATOM 549 CZ2 TRP A 41 -12.275 -8.104 -2.157 1.00 0.00 C ATOM 550 CZ3 TRP A 41 -12.352 -7.815 -4.552 1.00 0.00 C ATOM 551 CH2 TRP A 41 -12.979 -8.092 -3.331 1.00 0.00 C ATOM 0 H TRP A 41 -5.721 -6.906 -5.689 1.00 0.00 H new ATOM 0 HA TRP A 41 -6.157 -7.351 -2.810 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -7.669 -5.892 -4.169 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -8.108 -7.291 -5.128 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -7.835 -7.342 -1.222 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -10.149 -7.935 -0.233 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -10.523 -7.332 -5.558 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -12.760 -8.319 -1.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -12.935 -7.813 -5.461 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -14.039 -8.300 -3.315 1.00 0.00 H new ATOM 562 N THR A 42 -6.886 -9.772 -2.811 1.00 0.00 N ATOM 563 CA THR A 42 -6.936 -11.245 -2.674 1.00 0.00 C ATOM 564 C THR A 42 -7.935 -11.939 -3.614 1.00 0.00 C ATOM 565 O THR A 42 -7.935 -13.171 -3.708 1.00 0.00 O ATOM 566 CB THR A 42 -7.266 -11.655 -1.223 1.00 0.00 C ATOM 567 OG1 THR A 42 -8.327 -10.842 -0.705 1.00 0.00 O ATOM 568 CG2 THR A 42 -6.039 -11.526 -0.329 1.00 0.00 C ATOM 0 H THR A 42 -7.223 -9.275 -1.987 1.00 0.00 H new ATOM 0 HA THR A 42 -5.938 -11.579 -2.958 1.00 0.00 H new ATOM 0 HB THR A 42 -7.583 -12.698 -1.232 1.00 0.00 H new ATOM 0 HG1 THR A 42 -8.528 -11.113 0.215 1.00 0.00 H new ATOM 0 HG21 THR A 42 -6.297 -11.821 0.688 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.246 -12.173 -0.704 1.00 0.00 H new ATOM 0 HG23 THR A 42 -5.695 -10.492 -0.331 1.00 0.00 H new ATOM 576 N ASP A 43 -8.773 -11.161 -4.307 1.00 0.00 N ATOM 577 CA ASP A 43 -9.765 -11.724 -5.231 1.00 0.00 C ATOM 578 C ASP A 43 -9.214 -11.840 -6.657 1.00 0.00 C ATOM 579 O ASP A 43 -9.859 -12.432 -7.530 1.00 0.00 O ATOM 580 CB ASP A 43 -11.036 -10.875 -5.229 1.00 0.00 C ATOM 581 CG ASP A 43 -12.278 -11.694 -4.934 1.00 0.00 C ATOM 582 OD1 ASP A 43 -12.850 -12.268 -5.884 1.00 0.00 O1- ATOM 583 OD2 ASP A 43 -12.680 -11.758 -3.752 1.00 0.00 O ATOM 0 H ASP A 43 -8.785 -10.143 -4.247 1.00 0.00 H new ATOM 0 HA ASP A 43 -10.002 -12.729 -4.882 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -10.940 -10.084 -4.485 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.146 -10.389 -6.198 1.00 0.00 H new ATOM 588 N GLY A 44 -8.018 -11.280 -6.880 1.00 0.00 N ATOM 589 CA GLY A 44 -7.393 -11.325 -8.195 1.00 0.00 C ATOM 590 C GLY A 44 -7.394 -9.980 -8.902 1.00 0.00 C ATOM 591 O GLY A 44 -6.665 -9.793 -9.880 1.00 0.00 O ATOM 0 H GLY A 44 -7.472 -10.795 -6.168 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.365 -11.673 -8.090 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.915 -12.055 -8.814 1.00 0.00 H new ATOM 595 N LEU A 45 -8.215 -9.043 -8.404 1.00 0.00 N ATOM 596 CA LEU A 45 -8.321 -7.705 -8.983 1.00 0.00 C ATOM 597 C LEU A 45 -7.324 -6.742 -8.344 1.00 0.00 C ATOM 598 O LEU A 45 -7.081 -6.794 -7.134 1.00 0.00 O ATOM 599 CB LEU A 45 -9.741 -7.168 -8.813 1.00 0.00 C ATOM 600 CG LEU A 45 -10.772 -7.765 -9.770 1.00 0.00 C ATOM 601 CD1 LEU A 45 -12.060 -8.084 -9.033 1.00 0.00 C ATOM 602 CD2 LEU A 45 -11.039 -6.813 -10.925 1.00 0.00 C ATOM 0 H LEU A 45 -8.818 -9.194 -7.595 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.087 -7.782 -10.045 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.065 -7.356 -7.789 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -9.724 -6.087 -8.949 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.370 -8.693 -10.175 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -12.783 -8.508 -9.730 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -11.857 -8.803 -8.239 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.467 -7.170 -8.600 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.775 -7.254 -11.597 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -11.421 -5.869 -10.537 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -10.112 -6.633 -11.470 1.00 0.00 H new ATOM 614 N LEU A 46 -6.753 -5.867 -9.178 1.00 0.00 N ATOM 615 CA LEU A 46 -5.774 -4.867 -8.744 1.00 0.00 C ATOM 616 C LEU A 46 -6.471 -3.612 -8.190 1.00 0.00 C ATOM 617 O LEU A 46 -7.650 -3.374 -8.467 1.00 0.00 O ATOM 618 CB LEU A 46 -4.879 -4.499 -9.942 1.00 0.00 C ATOM 619 CG LEU A 46 -3.683 -3.583 -9.673 1.00 0.00 C ATOM 620 CD1 LEU A 46 -2.627 -4.275 -8.818 1.00 0.00 C ATOM 621 CD2 LEU A 46 -3.100 -3.149 -10.999 1.00 0.00 C ATOM 0 H LEU A 46 -6.958 -5.833 -10.177 1.00 0.00 H new ATOM 0 HA LEU A 46 -5.167 -5.285 -7.941 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -4.503 -5.424 -10.378 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -5.505 -4.022 -10.696 1.00 0.00 H new ATOM 0 HG LEU A 46 -4.021 -2.711 -9.113 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.793 -3.594 -8.648 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -3.064 -4.560 -7.861 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.268 -5.166 -9.333 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.246 -2.495 -10.824 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.777 -4.026 -11.559 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.857 -2.612 -11.571 1.00 0.00 H new ATOM 633 N TYR A 47 -5.710 -2.813 -7.429 1.00 0.00 N ATOM 634 CA TYR A 47 -6.212 -1.580 -6.819 1.00 0.00 C ATOM 635 C TYR A 47 -5.185 -0.462 -7.007 1.00 0.00 C ATOM 636 O TYR A 47 -3.995 -0.665 -6.751 1.00 0.00 O ATOM 637 CB TYR A 47 -6.464 -1.766 -5.305 1.00 0.00 C ATOM 638 CG TYR A 47 -7.692 -2.578 -4.867 1.00 0.00 C ATOM 639 CD1 TYR A 47 -8.673 -3.035 -5.752 1.00 0.00 C ATOM 640 CD2 TYR A 47 -7.869 -2.862 -3.516 1.00 0.00 C ATOM 641 CE1 TYR A 47 -9.774 -3.739 -5.304 1.00 0.00 C ATOM 642 CE2 TYR A 47 -8.966 -3.570 -3.064 1.00 0.00 C ATOM 643 CZ TYR A 47 -9.915 -4.003 -3.962 1.00 0.00 C ATOM 644 OH TYR A 47 -11.015 -4.694 -3.513 1.00 0.00 O ATOM 0 H TYR A 47 -4.730 -3.006 -7.221 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.153 -1.324 -7.305 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.581 -2.241 -4.877 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.543 -0.776 -4.857 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.568 -2.834 -6.808 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -7.132 -2.521 -2.804 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -10.521 -4.081 -6.005 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -9.078 -3.783 -2.011 1.00 0.00 H new ATOM 0 HH TYR A 47 -11.015 -5.595 -3.899 1.00 0.00 H new ATOM 654 N LEU A 48 -5.644 0.709 -7.459 1.00 0.00 N ATOM 655 CA LEU A 48 -4.761 1.860 -7.661 1.00 0.00 C ATOM 656 C LEU A 48 -4.873 2.809 -6.472 1.00 0.00 C ATOM 657 O LEU A 48 -5.980 3.137 -6.035 1.00 0.00 O ATOM 658 CB LEU A 48 -5.091 2.580 -8.990 1.00 0.00 C ATOM 659 CG LEU A 48 -4.279 3.858 -9.308 1.00 0.00 C ATOM 660 CD1 LEU A 48 -2.838 3.528 -9.681 1.00 0.00 C ATOM 661 CD2 LEU A 48 -4.947 4.639 -10.430 1.00 0.00 C ATOM 0 H LEU A 48 -6.622 0.884 -7.692 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.731 1.511 -7.729 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.945 1.872 -9.806 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.149 2.842 -8.981 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.257 4.472 -8.407 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.298 4.450 -9.898 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.356 3.012 -8.850 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.828 2.886 -10.562 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.366 5.536 -10.645 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.000 4.018 -11.324 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.954 4.923 -10.126 1.00 0.00 H new ATOM 673 N GLY A 49 -3.717 3.241 -5.961 1.00 0.00 N ATOM 674 CA GLY A 49 -3.700 4.134 -4.812 1.00 0.00 C ATOM 675 C GLY A 49 -2.482 5.035 -4.744 1.00 0.00 C ATOM 676 O GLY A 49 -1.639 5.023 -5.641 1.00 0.00 O ATOM 0 H GLY A 49 -2.797 2.989 -6.322 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.596 4.754 -4.834 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.748 3.537 -3.901 1.00 0.00 H new ATOM 680 N THR A 50 -2.427 5.836 -3.678 1.00 0.00 N ATOM 681 CA THR A 50 -1.313 6.749 -3.418 1.00 0.00 C ATOM 682 C THR A 50 -0.880 6.593 -1.970 1.00 0.00 C ATOM 683 O THR A 50 -1.713 6.579 -1.064 1.00 0.00 O ATOM 684 CB THR A 50 -1.656 8.229 -3.702 1.00 0.00 C ATOM 685 OG1 THR A 50 -2.928 8.341 -4.357 1.00 0.00 O ATOM 686 CG2 THR A 50 -0.576 8.863 -4.573 1.00 0.00 C ATOM 0 H THR A 50 -3.158 5.869 -2.967 1.00 0.00 H new ATOM 0 HA THR A 50 -0.507 6.482 -4.101 1.00 0.00 H new ATOM 0 HB THR A 50 -1.705 8.754 -2.748 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.127 9.286 -4.526 1.00 0.00 H new ATOM 0 HG21 THR A 50 -0.830 9.905 -4.766 1.00 0.00 H new ATOM 0 HG22 THR A 50 0.383 8.812 -4.058 1.00 0.00 H new ATOM 0 HG23 THR A 50 -0.509 8.325 -5.519 1.00 0.00 H new ATOM 694 N ILE A 51 0.431 6.489 -1.765 1.00 0.00 N ATOM 695 CA ILE A 51 1.017 6.269 -0.434 1.00 0.00 C ATOM 696 C ILE A 51 0.793 7.434 0.534 1.00 0.00 C ATOM 697 O ILE A 51 1.242 8.556 0.302 1.00 0.00 O ATOM 698 CB ILE A 51 2.538 5.932 -0.558 1.00 0.00 C ATOM 699 CG1 ILE A 51 2.734 4.698 -1.469 1.00 0.00 C ATOM 700 CG2 ILE A 51 3.204 5.706 0.812 1.00 0.00 C ATOM 701 CD1 ILE A 51 2.174 3.398 -0.906 1.00 0.00 C ATOM 0 H ILE A 51 1.121 6.554 -2.513 1.00 0.00 H new ATOM 0 HA ILE A 51 0.492 5.417 -0.002 1.00 0.00 H new ATOM 0 HB ILE A 51 3.028 6.795 -1.008 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.262 4.895 -2.431 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.800 4.568 -1.657 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.260 5.475 0.670 1.00 0.00 H new ATOM 0 HG22 ILE A 51 3.108 6.608 1.416 1.00 0.00 H new ATOM 0 HG23 ILE A 51 2.716 4.875 1.321 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.357 2.587 -1.612 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.663 3.171 0.042 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.101 3.504 -0.745 1.00 0.00 H new ATOM 713 N LYS A 52 0.077 7.125 1.616 1.00 0.00 N ATOM 714 CA LYS A 52 -0.208 8.089 2.676 1.00 0.00 C ATOM 715 C LYS A 52 0.770 7.906 3.841 1.00 0.00 C ATOM 716 O LYS A 52 1.040 8.851 4.588 1.00 0.00 O ATOM 717 CB LYS A 52 -1.651 7.933 3.175 1.00 0.00 C ATOM 718 CG LYS A 52 -2.574 9.085 2.789 1.00 0.00 C ATOM 719 CD LYS A 52 -2.600 10.170 3.858 1.00 0.00 C ATOM 720 CE LYS A 52 -3.424 11.371 3.418 1.00 0.00 C ATOM 721 NZ LYS A 52 -4.883 11.150 3.624 1.00 0.00 N1+ ATOM 0 H LYS A 52 -0.321 6.200 1.781 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.087 9.092 2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.062 7.004 2.779 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.640 7.839 4.261 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.244 9.514 1.843 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.583 8.705 2.632 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.014 9.763 4.781 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.581 10.488 4.079 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -3.108 12.252 3.976 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -3.233 11.576 2.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -5.359 12.067 3.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -5.280 10.659 2.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -5.030 10.570 4.475 1.00 0.00 H new ATOM 735 N LYS A 53 1.297 6.674 3.985 1.00 0.00 N ATOM 736 CA LYS A 53 2.253 6.337 5.048 1.00 0.00 C ATOM 737 C LYS A 53 3.228 5.261 4.568 1.00 0.00 C ATOM 738 O LYS A 53 2.934 4.528 3.618 1.00 0.00 O ATOM 739 CB LYS A 53 1.522 5.857 6.316 1.00 0.00 C ATOM 740 CG LYS A 53 1.934 6.594 7.589 1.00 0.00 C ATOM 741 CD LYS A 53 1.150 7.891 7.789 1.00 0.00 C ATOM 742 CE LYS A 53 2.076 9.096 7.835 1.00 0.00 C ATOM 743 NZ LYS A 53 1.338 10.357 8.122 1.00 0.00 N1+ ATOM 0 H LYS A 53 1.071 5.892 3.370 1.00 0.00 H new ATOM 0 HA LYS A 53 2.813 7.239 5.294 1.00 0.00 H new ATOM 0 HB2 LYS A 53 0.448 5.977 6.171 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.709 4.791 6.449 1.00 0.00 H new ATOM 0 HG2 LYS A 53 1.780 5.943 8.449 1.00 0.00 H new ATOM 0 HG3 LYS A 53 3.000 6.819 7.547 1.00 0.00 H new ATOM 0 HD2 LYS A 53 0.432 8.013 6.978 1.00 0.00 H new ATOM 0 HD3 LYS A 53 0.578 7.834 8.715 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.837 8.939 8.600 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.597 9.190 6.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 2.007 11.153 8.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.629 10.521 7.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 0.862 10.279 9.043 1.00 0.00 H new ATOM 757 N VAL A 54 4.382 5.168 5.238 1.00 0.00 N ATOM 758 CA VAL A 54 5.418 4.195 4.875 1.00 0.00 C ATOM 759 C VAL A 54 6.004 3.517 6.118 1.00 0.00 C ATOM 760 O VAL A 54 6.307 4.173 7.119 1.00 0.00 O ATOM 761 CB VAL A 54 6.566 4.854 4.040 1.00 0.00 C ATOM 762 CG1 VAL A 54 7.743 3.901 3.827 1.00 0.00 C ATOM 763 CG2 VAL A 54 6.053 5.328 2.686 1.00 0.00 C ATOM 0 H VAL A 54 4.622 5.756 6.036 1.00 0.00 H new ATOM 0 HA VAL A 54 4.935 3.439 4.256 1.00 0.00 H new ATOM 0 HB VAL A 54 6.917 5.710 4.617 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.515 4.401 3.243 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.153 3.607 4.793 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.401 3.014 3.293 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.870 5.782 2.126 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.659 4.478 2.128 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.262 6.063 2.834 1.00 0.00 H new ATOM 773 N ASP A 55 6.147 2.194 6.019 1.00 0.00 N ATOM 774 CA ASP A 55 6.719 1.370 7.079 1.00 0.00 C ATOM 775 C ASP A 55 7.910 0.580 6.520 1.00 0.00 C ATOM 776 O ASP A 55 7.781 -0.590 6.136 1.00 0.00 O ATOM 777 CB ASP A 55 5.653 0.432 7.665 1.00 0.00 C ATOM 778 CG ASP A 55 4.911 1.056 8.831 1.00 0.00 C ATOM 779 OD1 ASP A 55 4.040 1.918 8.588 1.00 0.00 O1- ATOM 780 OD2 ASP A 55 5.202 0.684 9.987 1.00 0.00 O ATOM 0 H ASP A 55 5.866 1.663 5.194 1.00 0.00 H new ATOM 0 HA ASP A 55 7.072 2.010 7.888 1.00 0.00 H new ATOM 0 HB2 ASP A 55 4.940 0.165 6.885 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.128 -0.493 7.993 1.00 0.00 H new ATOM 785 N SER A 56 9.074 1.245 6.465 1.00 0.00 N ATOM 786 CA SER A 56 10.311 0.648 5.935 1.00 0.00 C ATOM 787 C SER A 56 10.971 -0.336 6.917 1.00 0.00 C ATOM 788 O SER A 56 11.998 -0.945 6.594 1.00 0.00 O ATOM 789 CB SER A 56 11.301 1.758 5.568 1.00 0.00 C ATOM 790 OG SER A 56 10.724 2.674 4.652 1.00 0.00 O ATOM 0 H SER A 56 9.185 2.207 6.785 1.00 0.00 H new ATOM 0 HA SER A 56 10.037 0.075 5.049 1.00 0.00 H new ATOM 0 HB2 SER A 56 11.610 2.287 6.470 1.00 0.00 H new ATOM 0 HB3 SER A 56 12.199 1.320 5.132 1.00 0.00 H new ATOM 0 HG SER A 56 10.213 2.182 3.975 1.00 0.00 H new ATOM 796 N ALA A 57 10.370 -0.498 8.103 1.00 0.00 N ATOM 797 CA ALA A 57 10.894 -1.407 9.128 1.00 0.00 C ATOM 798 C ALA A 57 10.322 -2.819 8.974 1.00 0.00 C ATOM 799 O ALA A 57 11.049 -3.806 9.123 1.00 0.00 O ATOM 800 CB ALA A 57 10.597 -0.861 10.518 1.00 0.00 C ATOM 0 H ALA A 57 9.518 -0.009 8.376 1.00 0.00 H new ATOM 0 HA ALA A 57 11.974 -1.473 8.996 1.00 0.00 H new ATOM 0 HB1 ALA A 57 10.991 -1.545 11.269 1.00 0.00 H new ATOM 0 HB2 ALA A 57 11.068 0.115 10.634 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.519 -0.762 10.647 1.00 0.00 H new ATOM 806 N ARG A 58 9.020 -2.902 8.676 1.00 0.00 N ATOM 807 CA ARG A 58 8.334 -4.185 8.502 1.00 0.00 C ATOM 808 C ARG A 58 7.974 -4.447 7.027 1.00 0.00 C ATOM 809 O ARG A 58 7.237 -5.390 6.718 1.00 0.00 O ATOM 810 CB ARG A 58 7.075 -4.222 9.378 1.00 0.00 C ATOM 811 CG ARG A 58 7.338 -4.699 10.805 1.00 0.00 C ATOM 812 CD ARG A 58 6.555 -3.894 11.837 1.00 0.00 C ATOM 813 NE ARG A 58 5.136 -4.273 11.878 1.00 0.00 N ATOM 814 CZ ARG A 58 4.373 -4.258 12.982 1.00 0.00 C ATOM 815 NH1 ARG A 58 4.871 -3.881 14.158 1.00 0.00 N1+ ATOM 816 NH2 ARG A 58 3.101 -4.622 12.902 1.00 0.00 N ATOM 0 H ARG A 58 8.418 -2.088 8.550 1.00 0.00 H new ATOM 0 HA ARG A 58 9.015 -4.977 8.813 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.637 -3.225 9.412 1.00 0.00 H new ATOM 0 HB3 ARG A 58 6.339 -4.878 8.914 1.00 0.00 H new ATOM 0 HG2 ARG A 58 7.070 -5.752 10.889 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.404 -4.623 11.021 1.00 0.00 H new ATOM 0 HD2 ARG A 58 6.997 -4.042 12.822 1.00 0.00 H new ATOM 0 HD3 ARG A 58 6.639 -2.832 11.606 1.00 0.00 H new ATOM 0 HE ARG A 58 4.700 -4.569 11.005 1.00 0.00 H new ATOM 0 HH11 ARG A 58 5.848 -3.597 14.231 1.00 0.00 H new ATOM 0 HH12 ARG A 58 4.275 -3.876 14.986 1.00 0.00 H new ATOM 0 HH21 ARG A 58 2.709 -4.911 12.006 1.00 0.00 H new ATOM 0 HH22 ARG A 58 2.515 -4.613 13.737 1.00 0.00 H new ATOM 830 N GLU A 59 8.519 -3.610 6.112 1.00 0.00 N ATOM 831 CA GLU A 59 8.271 -3.719 4.649 1.00 0.00 C ATOM 832 C GLU A 59 6.777 -3.567 4.316 1.00 0.00 C ATOM 833 O GLU A 59 6.193 -4.370 3.575 1.00 0.00 O ATOM 834 CB GLU A 59 8.835 -5.041 4.082 1.00 0.00 C ATOM 835 CG GLU A 59 10.356 -5.070 3.993 1.00 0.00 C ATOM 836 CD GLU A 59 10.870 -4.580 2.654 1.00 0.00 C ATOM 837 OE1 GLU A 59 10.741 -5.325 1.659 1.00 0.00 O ATOM 838 OE2 GLU A 59 11.404 -3.452 2.599 1.00 0.00 O1- ATOM 0 H GLU A 59 9.141 -2.842 6.363 1.00 0.00 H new ATOM 0 HA GLU A 59 8.800 -2.896 4.168 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.501 -5.867 4.710 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.419 -5.207 3.088 1.00 0.00 H new ATOM 0 HG2 GLU A 59 10.775 -4.452 4.787 1.00 0.00 H new ATOM 0 HG3 GLU A 59 10.707 -6.088 4.163 1.00 0.00 H new ATOM 845 N VAL A 60 6.174 -2.514 4.879 1.00 0.00 N ATOM 846 CA VAL A 60 4.751 -2.213 4.678 1.00 0.00 C ATOM 847 C VAL A 60 4.561 -0.715 4.396 1.00 0.00 C ATOM 848 O VAL A 60 5.469 0.082 4.633 1.00 0.00 O ATOM 849 CB VAL A 60 3.877 -2.608 5.913 1.00 0.00 C ATOM 850 CG1 VAL A 60 2.435 -2.889 5.507 1.00 0.00 C ATOM 851 CG2 VAL A 60 4.442 -3.810 6.669 1.00 0.00 C ATOM 0 H VAL A 60 6.655 -1.849 5.484 1.00 0.00 H new ATOM 0 HA VAL A 60 4.422 -2.807 3.825 1.00 0.00 H new ATOM 0 HB VAL A 60 3.898 -1.749 6.584 1.00 0.00 H new ATOM 0 HG11 VAL A 60 1.855 -3.161 6.389 1.00 0.00 H new ATOM 0 HG12 VAL A 60 2.005 -1.997 5.051 1.00 0.00 H new ATOM 0 HG13 VAL A 60 2.412 -3.710 4.791 1.00 0.00 H new ATOM 0 HG21 VAL A 60 3.798 -4.042 7.517 1.00 0.00 H new ATOM 0 HG22 VAL A 60 4.488 -4.671 6.002 1.00 0.00 H new ATOM 0 HG23 VAL A 60 5.444 -3.576 7.028 1.00 0.00 H new ATOM 861 N CYS A 61 3.382 -0.350 3.864 1.00 0.00 N ATOM 862 CA CYS A 61 3.041 1.048 3.553 1.00 0.00 C ATOM 863 C CYS A 61 1.535 1.236 3.500 1.00 0.00 C ATOM 864 O CYS A 61 0.804 0.333 3.079 1.00 0.00 O ATOM 865 CB CYS A 61 3.639 1.494 2.213 1.00 0.00 C ATOM 866 SG CYS A 61 5.344 2.074 2.337 1.00 0.00 S ATOM 0 H CYS A 61 2.641 -1.014 3.638 1.00 0.00 H new ATOM 0 HA CYS A 61 3.464 1.659 4.350 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.598 0.661 1.512 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.023 2.291 1.797 1.00 0.00 H new ATOM 0 HG CYS A 61 5.892 1.584 3.409 1.00 0.00 H new ATOM 872 N LEU A 62 1.080 2.414 3.933 1.00 0.00 N ATOM 873 CA LEU A 62 -0.337 2.754 3.905 1.00 0.00 C ATOM 874 C LEU A 62 -0.613 3.598 2.678 1.00 0.00 C ATOM 875 O LEU A 62 0.142 4.525 2.378 1.00 0.00 O ATOM 876 CB LEU A 62 -0.772 3.516 5.166 1.00 0.00 C ATOM 877 CG LEU A 62 -2.132 3.113 5.793 1.00 0.00 C ATOM 878 CD1 LEU A 62 -3.244 2.991 4.742 1.00 0.00 C ATOM 879 CD2 LEU A 62 -2.001 1.820 6.585 1.00 0.00 C ATOM 0 H LEU A 62 1.679 3.149 4.308 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.910 1.827 3.871 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.002 3.389 5.923 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.811 4.578 4.924 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.418 3.915 6.474 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.176 2.707 5.230 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.375 3.949 4.238 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.971 2.231 4.010 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.967 1.557 7.015 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.669 1.020 5.923 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -1.273 1.955 7.384 1.00 0.00 H new ATOM 891 N VAL A 63 -1.689 3.269 1.972 1.00 0.00 N ATOM 892 CA VAL A 63 -2.041 3.974 0.747 1.00 0.00 C ATOM 893 C VAL A 63 -3.537 4.284 0.680 1.00 0.00 C ATOM 894 O VAL A 63 -4.372 3.496 1.137 1.00 0.00 O ATOM 895 CB VAL A 63 -1.570 3.176 -0.528 1.00 0.00 C ATOM 896 CG1 VAL A 63 -0.948 1.833 -0.163 1.00 0.00 C ATOM 897 CG2 VAL A 63 -2.688 2.965 -1.536 1.00 0.00 C ATOM 0 H VAL A 63 -2.332 2.519 2.227 1.00 0.00 H new ATOM 0 HA VAL A 63 -1.512 4.927 0.761 1.00 0.00 H new ATOM 0 HB VAL A 63 -0.809 3.800 -0.996 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.638 1.317 -1.071 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.080 1.996 0.476 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.681 1.225 0.368 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.306 2.410 -2.393 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.496 2.401 -1.070 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.065 3.932 -1.869 1.00 0.00 H new ATOM 907 N GLN A 64 -3.845 5.452 0.104 1.00 0.00 N ATOM 908 CA GLN A 64 -5.223 5.895 -0.098 1.00 0.00 C ATOM 909 C GLN A 64 -5.642 5.470 -1.504 1.00 0.00 C ATOM 910 O GLN A 64 -4.854 5.585 -2.445 1.00 0.00 O ATOM 911 CB GLN A 64 -5.347 7.418 0.067 1.00 0.00 C ATOM 912 CG GLN A 64 -6.770 7.904 0.357 1.00 0.00 C ATOM 913 CD GLN A 64 -6.843 8.807 1.572 1.00 0.00 C ATOM 914 OE1 GLN A 64 -6.299 9.912 1.574 1.00 0.00 O ATOM 915 NE2 GLN A 64 -7.520 8.343 2.616 1.00 0.00 N ATOM 0 H GLN A 64 -3.145 6.113 -0.233 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.874 5.441 0.649 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -4.693 7.739 0.878 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -4.988 7.901 -0.842 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -7.151 8.440 -0.512 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -7.420 7.042 0.510 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -7.956 7.422 2.573 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -7.604 8.908 3.461 1.00 0.00 H new ATOM 924 N PHE A 65 -6.872 4.992 -1.645 1.00 0.00 N ATOM 925 CA PHE A 65 -7.347 4.490 -2.928 1.00 0.00 C ATOM 926 C PHE A 65 -8.361 5.408 -3.612 1.00 0.00 C ATOM 927 O PHE A 65 -8.845 6.377 -3.022 1.00 0.00 O ATOM 928 CB PHE A 65 -7.904 3.086 -2.707 1.00 0.00 C ATOM 929 CG PHE A 65 -6.835 2.102 -2.312 1.00 0.00 C ATOM 930 CD1 PHE A 65 -6.416 1.985 -0.996 1.00 0.00 C ATOM 931 CD2 PHE A 65 -6.235 1.316 -3.267 1.00 0.00 C ATOM 932 CE1 PHE A 65 -5.420 1.096 -0.648 1.00 0.00 C ATOM 933 CE2 PHE A 65 -5.241 0.425 -2.928 1.00 0.00 C ATOM 934 CZ PHE A 65 -4.834 0.314 -1.617 1.00 0.00 C ATOM 0 H PHE A 65 -7.556 4.941 -0.890 1.00 0.00 H new ATOM 0 HA PHE A 65 -6.506 4.460 -3.621 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -8.669 3.119 -1.931 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -8.391 2.743 -3.620 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -6.875 2.597 -0.234 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -6.547 1.398 -4.298 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -5.101 1.014 0.381 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -4.781 -0.186 -3.690 1.00 0.00 H new ATOM 0 HZ PHE A 65 -4.056 -0.386 -1.350 1.00 0.00 H new ATOM 944 N GLU A 66 -8.665 5.070 -4.883 1.00 0.00 N ATOM 945 CA GLU A 66 -9.596 5.825 -5.738 1.00 0.00 C ATOM 946 C GLU A 66 -10.980 6.001 -5.103 1.00 0.00 C ATOM 947 O GLU A 66 -11.533 7.104 -5.123 1.00 0.00 O ATOM 948 CB GLU A 66 -9.741 5.113 -7.080 1.00 0.00 C ATOM 949 CG GLU A 66 -9.737 6.056 -8.275 1.00 0.00 C ATOM 950 CD GLU A 66 -8.338 6.358 -8.786 1.00 0.00 C ATOM 951 OE1 GLU A 66 -7.634 5.409 -9.194 1.00 0.00 O ATOM 952 OE2 GLU A 66 -7.950 7.546 -8.785 1.00 0.00 O1- ATOM 0 H GLU A 66 -8.264 4.255 -5.347 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.175 6.821 -5.871 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -8.927 4.396 -7.191 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -10.670 4.543 -7.081 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -10.325 5.616 -9.080 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -10.226 6.990 -7.996 1.00 0.00 H new ATOM 959 N ASP A 67 -11.529 4.912 -4.547 1.00 0.00 N ATOM 960 CA ASP A 67 -12.849 4.954 -3.923 1.00 0.00 C ATOM 961 C ASP A 67 -12.751 5.277 -2.411 1.00 0.00 C ATOM 962 O ASP A 67 -13.521 4.758 -1.593 1.00 0.00 O ATOM 963 CB ASP A 67 -13.589 3.631 -4.210 1.00 0.00 C ATOM 964 CG ASP A 67 -15.077 3.696 -3.905 1.00 0.00 C ATOM 965 OD1 ASP A 67 -15.811 4.362 -4.665 1.00 0.00 O1- ATOM 966 OD2 ASP A 67 -15.506 3.082 -2.905 1.00 0.00 O ATOM 0 H ASP A 67 -11.078 3.998 -4.519 1.00 0.00 H new ATOM 0 HA ASP A 67 -13.433 5.766 -4.357 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -13.451 3.366 -5.258 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -13.138 2.835 -3.618 1.00 0.00 H new ATOM 971 N ASP A 68 -11.785 6.164 -2.057 1.00 0.00 N ATOM 972 CA ASP A 68 -11.552 6.637 -0.668 1.00 0.00 C ATOM 973 C ASP A 68 -11.364 5.487 0.340 1.00 0.00 C ATOM 974 O ASP A 68 -12.114 5.364 1.319 1.00 0.00 O ATOM 975 CB ASP A 68 -12.683 7.584 -0.218 1.00 0.00 C ATOM 976 CG ASP A 68 -12.592 8.948 -0.875 1.00 0.00 C ATOM 977 OD1 ASP A 68 -13.029 9.077 -2.037 1.00 0.00 O ATOM 978 OD2 ASP A 68 -12.083 9.887 -0.226 1.00 0.00 O1- ATOM 0 H ASP A 68 -11.141 6.574 -2.734 1.00 0.00 H new ATOM 0 HA ASP A 68 -10.612 7.189 -0.682 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -13.647 7.133 -0.456 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -12.645 7.702 0.865 1.00 0.00 H new ATOM 983 N SER A 69 -10.354 4.649 0.087 1.00 0.00 N ATOM 984 CA SER A 69 -10.057 3.516 0.962 1.00 0.00 C ATOM 985 C SER A 69 -8.657 3.613 1.549 1.00 0.00 C ATOM 986 O SER A 69 -7.685 3.826 0.822 1.00 0.00 O ATOM 987 CB SER A 69 -10.195 2.193 0.199 1.00 0.00 C ATOM 988 OG SER A 69 -11.135 1.338 0.824 1.00 0.00 O ATOM 0 H SER A 69 -9.731 4.735 -0.716 1.00 0.00 H new ATOM 0 HA SER A 69 -10.778 3.544 1.779 1.00 0.00 H new ATOM 0 HB2 SER A 69 -10.506 2.392 -0.827 1.00 0.00 H new ATOM 0 HB3 SER A 69 -9.226 1.697 0.148 1.00 0.00 H new ATOM 0 HG SER A 69 -11.205 0.502 0.317 1.00 0.00 H new ATOM 994 N GLN A 70 -8.572 3.487 2.876 1.00 0.00 N ATOM 995 CA GLN A 70 -7.290 3.483 3.568 1.00 0.00 C ATOM 996 C GLN A 70 -6.965 2.036 3.903 1.00 0.00 C ATOM 997 O GLN A 70 -7.394 1.499 4.934 1.00 0.00 O ATOM 998 CB GLN A 70 -7.323 4.363 4.827 1.00 0.00 C ATOM 999 CG GLN A 70 -6.729 5.751 4.618 1.00 0.00 C ATOM 1000 CD GLN A 70 -5.213 5.768 4.693 1.00 0.00 C ATOM 1001 OE1 GLN A 70 -4.631 5.673 5.773 1.00 0.00 O ATOM 1002 NE2 GLN A 70 -4.565 5.891 3.539 1.00 0.00 N ATOM 0 H GLN A 70 -9.380 3.386 3.490 1.00 0.00 H new ATOM 0 HA GLN A 70 -6.514 3.907 2.931 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.355 4.466 5.161 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -6.778 3.860 5.626 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -7.043 6.131 3.646 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -7.132 6.429 5.371 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -5.087 5.967 2.666 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -3.545 5.909 3.526 1.00 0.00 H new ATOM 1011 N PHE A 71 -6.212 1.411 3.005 1.00 0.00 N ATOM 1012 CA PHE A 71 -5.871 0.004 3.128 1.00 0.00 C ATOM 1013 C PHE A 71 -4.370 -0.208 3.267 1.00 0.00 C ATOM 1014 O PHE A 71 -3.579 0.283 2.456 1.00 0.00 O ATOM 1015 CB PHE A 71 -6.429 -0.731 1.894 1.00 0.00 C ATOM 1016 CG PHE A 71 -7.651 -1.608 2.115 1.00 0.00 C ATOM 1017 CD1 PHE A 71 -8.484 -1.479 3.230 1.00 0.00 C ATOM 1018 CD2 PHE A 71 -7.969 -2.566 1.169 1.00 0.00 C ATOM 1019 CE1 PHE A 71 -9.590 -2.294 3.383 1.00 0.00 C ATOM 1020 CE2 PHE A 71 -9.074 -3.382 1.321 1.00 0.00 C ATOM 1021 CZ PHE A 71 -9.884 -3.246 2.430 1.00 0.00 C ATOM 0 H PHE A 71 -5.824 1.864 2.177 1.00 0.00 H new ATOM 0 HA PHE A 71 -6.317 -0.399 4.037 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -6.677 0.014 1.138 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -5.635 -1.352 1.480 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -8.261 -0.735 3.980 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -7.343 -2.678 0.296 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.225 -2.185 4.250 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -9.304 -4.126 0.572 1.00 0.00 H new ATOM 0 HZ PHE A 71 -10.747 -3.884 2.551 1.00 0.00 H new ATOM 1031 N LEU A 72 -3.998 -0.954 4.319 1.00 0.00 N ATOM 1032 CA LEU A 72 -2.604 -1.281 4.623 1.00 0.00 C ATOM 1033 C LEU A 72 -2.101 -2.384 3.676 1.00 0.00 C ATOM 1034 O LEU A 72 -2.579 -3.523 3.726 1.00 0.00 O ATOM 1035 CB LEU A 72 -2.514 -1.732 6.092 1.00 0.00 C ATOM 1036 CG LEU A 72 -1.102 -1.927 6.656 1.00 0.00 C ATOM 1037 CD1 LEU A 72 -0.962 -1.234 8.002 1.00 0.00 C ATOM 1038 CD2 LEU A 72 -0.788 -3.408 6.788 1.00 0.00 C ATOM 0 H LEU A 72 -4.663 -1.348 4.984 1.00 0.00 H new ATOM 0 HA LEU A 72 -1.972 -0.405 4.477 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -3.030 -0.996 6.708 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -3.057 -2.672 6.196 1.00 0.00 H new ATOM 0 HG LEU A 72 -0.389 -1.479 5.964 1.00 0.00 H new ATOM 0 HD11 LEU A 72 0.047 -1.384 8.385 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.150 -0.167 7.883 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -1.683 -1.653 8.704 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.218 -3.532 7.190 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -1.508 -3.874 7.461 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.848 -3.881 5.808 1.00 0.00 H new ATOM 1050 N VAL A 73 -1.148 -2.026 2.811 1.00 0.00 N ATOM 1051 CA VAL A 73 -0.593 -2.978 1.833 1.00 0.00 C ATOM 1052 C VAL A 73 0.883 -3.269 2.085 1.00 0.00 C ATOM 1053 O VAL A 73 1.621 -2.427 2.602 1.00 0.00 O ATOM 1054 CB VAL A 73 -0.744 -2.505 0.357 1.00 0.00 C ATOM 1055 CG1 VAL A 73 -0.943 -3.703 -0.571 1.00 0.00 C ATOM 1056 CG2 VAL A 73 -1.880 -1.496 0.190 1.00 0.00 C ATOM 0 H VAL A 73 -0.744 -1.091 2.764 1.00 0.00 H new ATOM 0 HA VAL A 73 -1.182 -3.884 1.975 1.00 0.00 H new ATOM 0 HB VAL A 73 0.180 -1.996 0.082 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -1.047 -3.354 -1.598 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -0.081 -4.367 -0.498 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -1.843 -4.244 -0.279 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -1.948 -1.194 -0.855 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -2.821 -1.953 0.498 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.683 -0.620 0.808 1.00 0.00 H new ATOM 1066 N LEU A 74 1.285 -4.486 1.696 1.00 0.00 N ATOM 1067 CA LEU A 74 2.665 -4.950 1.828 1.00 0.00 C ATOM 1068 C LEU A 74 3.460 -4.594 0.577 1.00 0.00 C ATOM 1069 O LEU A 74 2.906 -4.569 -0.525 1.00 0.00 O ATOM 1070 CB LEU A 74 2.713 -6.482 2.044 1.00 0.00 C ATOM 1071 CG LEU A 74 2.005 -7.058 3.296 1.00 0.00 C ATOM 1072 CD1 LEU A 74 2.333 -6.256 4.544 1.00 0.00 C ATOM 1073 CD2 LEU A 74 0.494 -7.144 3.093 1.00 0.00 C ATOM 0 H LEU A 74 0.658 -5.175 1.280 1.00 0.00 H new ATOM 0 HA LEU A 74 3.105 -4.457 2.695 1.00 0.00 H new ATOM 0 HB2 LEU A 74 2.278 -6.958 1.165 1.00 0.00 H new ATOM 0 HB3 LEU A 74 3.760 -6.782 2.084 1.00 0.00 H new ATOM 0 HG LEU A 74 2.385 -8.070 3.439 1.00 0.00 H new ATOM 0 HD11 LEU A 74 1.818 -6.690 5.401 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.409 -6.277 4.718 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.007 -5.224 4.410 1.00 0.00 H new ATOM 0 HD21 LEU A 74 0.029 -7.552 3.990 1.00 0.00 H new ATOM 0 HD22 LEU A 74 0.096 -6.148 2.899 1.00 0.00 H new ATOM 0 HD23 LEU A 74 0.277 -7.793 2.245 1.00 0.00 H new ATOM 1085 N TRP A 75 4.766 -4.348 0.748 1.00 0.00 N ATOM 1086 CA TRP A 75 5.660 -3.986 -0.371 1.00 0.00 C ATOM 1087 C TRP A 75 5.724 -5.077 -1.456 1.00 0.00 C ATOM 1088 O TRP A 75 6.206 -4.821 -2.564 1.00 0.00 O ATOM 1089 CB TRP A 75 7.074 -3.676 0.150 1.00 0.00 C ATOM 1090 CG TRP A 75 7.192 -2.397 0.952 1.00 0.00 C ATOM 1091 CD1 TRP A 75 6.196 -1.739 1.628 1.00 0.00 C ATOM 1092 CD2 TRP A 75 8.390 -1.630 1.174 1.00 0.00 C ATOM 1093 NE1 TRP A 75 6.696 -0.617 2.235 1.00 0.00 N ATOM 1094 CE2 TRP A 75 8.037 -0.528 1.977 1.00 0.00 C ATOM 1095 CE3 TRP A 75 9.725 -1.763 0.772 1.00 0.00 C ATOM 1096 CZ2 TRP A 75 8.963 0.428 2.383 1.00 0.00 C ATOM 1097 CZ3 TRP A 75 10.644 -0.813 1.179 1.00 0.00 C ATOM 1098 CH2 TRP A 75 10.258 0.270 1.978 1.00 0.00 C ATOM 0 H TRP A 75 5.233 -4.392 1.654 1.00 0.00 H new ATOM 0 HA TRP A 75 5.239 -3.094 -0.835 1.00 0.00 H new ATOM 0 HB2 TRP A 75 7.408 -4.508 0.770 1.00 0.00 H new ATOM 0 HB3 TRP A 75 7.754 -3.619 -0.700 1.00 0.00 H new ATOM 0 HD1 TRP A 75 5.166 -2.059 1.675 1.00 0.00 H new ATOM 0 HE1 TRP A 75 6.155 0.046 2.790 1.00 0.00 H new ATOM 0 HE3 TRP A 75 10.032 -2.594 0.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 75 8.668 1.266 2.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 75 11.676 -0.908 0.876 1.00 0.00 H new ATOM 0 HH2 TRP A 75 10.999 0.995 2.280 1.00 0.00 H new ATOM 1109 N LYS A 76 5.238 -6.287 -1.127 1.00 0.00 N ATOM 1110 CA LYS A 76 5.225 -7.414 -2.078 1.00 0.00 C ATOM 1111 C LYS A 76 3.962 -7.395 -2.958 1.00 0.00 C ATOM 1112 O LYS A 76 4.014 -7.778 -4.130 1.00 0.00 O ATOM 1113 CB LYS A 76 5.355 -8.771 -1.353 1.00 0.00 C ATOM 1114 CG LYS A 76 4.471 -8.939 -0.117 1.00 0.00 C ATOM 1115 CD LYS A 76 4.814 -10.205 0.652 1.00 0.00 C ATOM 1116 CE LYS A 76 4.284 -10.148 2.077 1.00 0.00 C ATOM 1117 NZ LYS A 76 5.276 -9.553 3.014 1.00 0.00 N1+ ATOM 0 H LYS A 76 4.849 -6.510 -0.211 1.00 0.00 H new ATOM 0 HA LYS A 76 6.093 -7.292 -2.726 1.00 0.00 H new ATOM 0 HB2 LYS A 76 5.118 -9.566 -2.060 1.00 0.00 H new ATOM 0 HB3 LYS A 76 6.395 -8.908 -1.057 1.00 0.00 H new ATOM 0 HG2 LYS A 76 4.589 -8.074 0.535 1.00 0.00 H new ATOM 0 HG3 LYS A 76 3.424 -8.969 -0.420 1.00 0.00 H new ATOM 0 HD2 LYS A 76 4.392 -11.070 0.139 1.00 0.00 H new ATOM 0 HD3 LYS A 76 5.895 -10.341 0.669 1.00 0.00 H new ATOM 0 HE2 LYS A 76 3.366 -9.561 2.100 1.00 0.00 H new ATOM 0 HE3 LYS A 76 4.028 -11.154 2.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 4.877 -9.532 3.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 6.143 -10.127 3.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 5.501 -8.584 2.711 1.00 0.00 H new ATOM 1131 N ASP A 77 2.838 -6.946 -2.376 1.00 0.00 N ATOM 1132 CA ASP A 77 1.558 -6.857 -3.093 1.00 0.00 C ATOM 1133 C ASP A 77 1.399 -5.498 -3.788 1.00 0.00 C ATOM 1134 O ASP A 77 0.356 -5.216 -4.393 1.00 0.00 O ATOM 1135 CB ASP A 77 0.392 -7.078 -2.124 1.00 0.00 C ATOM 1136 CG ASP A 77 -0.148 -8.494 -2.179 1.00 0.00 C ATOM 1137 OD1 ASP A 77 -1.040 -8.757 -3.013 1.00 0.00 O ATOM 1138 OD2 ASP A 77 0.323 -9.340 -1.391 1.00 0.00 O1- ATOM 0 H ASP A 77 2.792 -6.638 -1.405 1.00 0.00 H new ATOM 0 HA ASP A 77 1.551 -7.635 -3.856 1.00 0.00 H new ATOM 0 HB2 ASP A 77 0.721 -6.857 -1.109 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -0.409 -6.378 -2.359 1.00 0.00 H new ATOM 1143 N ILE A 78 2.447 -4.673 -3.711 1.00 0.00 N ATOM 1144 CA ILE A 78 2.432 -3.339 -4.306 1.00 0.00 C ATOM 1145 C ILE A 78 3.257 -3.292 -5.597 1.00 0.00 C ATOM 1146 O ILE A 78 4.344 -3.870 -5.678 1.00 0.00 O ATOM 1147 CB ILE A 78 2.937 -2.270 -3.290 1.00 0.00 C ATOM 1148 CG1 ILE A 78 1.959 -2.188 -2.103 1.00 0.00 C ATOM 1149 CG2 ILE A 78 3.091 -0.896 -3.951 1.00 0.00 C ATOM 1150 CD1 ILE A 78 2.533 -1.561 -0.854 1.00 0.00 C ATOM 0 H ILE A 78 3.320 -4.910 -3.239 1.00 0.00 H new ATOM 0 HA ILE A 78 1.399 -3.106 -4.563 1.00 0.00 H new ATOM 0 HB ILE A 78 3.921 -2.573 -2.932 1.00 0.00 H new ATOM 0 HG12 ILE A 78 1.083 -1.617 -2.410 1.00 0.00 H new ATOM 0 HG13 ILE A 78 1.615 -3.194 -1.863 1.00 0.00 H new ATOM 0 HG21 ILE A 78 3.445 -0.175 -3.214 1.00 0.00 H new ATOM 0 HG22 ILE A 78 3.811 -0.963 -4.767 1.00 0.00 H new ATOM 0 HG23 ILE A 78 2.127 -0.571 -4.343 1.00 0.00 H new ATOM 0 HD11 ILE A 78 1.773 -1.546 -0.072 1.00 0.00 H new ATOM 0 HD12 ILE A 78 3.390 -2.143 -0.516 1.00 0.00 H new ATOM 0 HD13 ILE A 78 2.850 -0.541 -1.072 1.00 0.00 H new ATOM 1162 N SER A 79 2.707 -2.591 -6.594 1.00 0.00 N ATOM 1163 CA SER A 79 3.353 -2.409 -7.891 1.00 0.00 C ATOM 1164 C SER A 79 3.331 -0.917 -8.268 1.00 0.00 C ATOM 1165 O SER A 79 2.270 -0.390 -8.609 1.00 0.00 O ATOM 1166 CB SER A 79 2.644 -3.245 -8.968 1.00 0.00 C ATOM 1167 OG SER A 79 3.575 -4.020 -9.705 1.00 0.00 O ATOM 0 H SER A 79 1.798 -2.134 -6.520 1.00 0.00 H new ATOM 0 HA SER A 79 4.387 -2.748 -7.826 1.00 0.00 H new ATOM 0 HB2 SER A 79 1.910 -3.901 -8.500 1.00 0.00 H new ATOM 0 HB3 SER A 79 2.098 -2.586 -9.644 1.00 0.00 H new ATOM 0 HG SER A 79 3.100 -4.544 -10.383 1.00 0.00 H new ATOM 1173 N PRO A 80 4.492 -0.189 -8.197 1.00 0.00 N ATOM 1174 CA PRO A 80 4.549 1.254 -8.539 1.00 0.00 C ATOM 1175 C PRO A 80 3.944 1.572 -9.912 1.00 0.00 C ATOM 1176 O PRO A 80 4.363 1.023 -10.937 1.00 0.00 O ATOM 1177 CB PRO A 80 6.049 1.563 -8.516 1.00 0.00 C ATOM 1178 CG PRO A 80 6.608 0.581 -7.549 1.00 0.00 C ATOM 1179 CD PRO A 80 5.823 -0.685 -7.759 1.00 0.00 C ATOM 0 HA PRO A 80 3.964 1.857 -7.844 1.00 0.00 H new ATOM 0 HB2 PRO A 80 6.495 1.447 -9.504 1.00 0.00 H new ATOM 0 HB3 PRO A 80 6.240 2.588 -8.198 1.00 0.00 H new ATOM 0 HG2 PRO A 80 7.671 0.417 -7.727 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.508 0.939 -6.524 1.00 0.00 H new ATOM 0 HD2 PRO A 80 6.283 -1.324 -8.513 1.00 0.00 H new ATOM 0 HD3 PRO A 80 5.753 -1.272 -6.843 1.00 0.00 H new ATOM 1187 N ALA A 81 2.942 2.464 -9.904 1.00 0.00 N ATOM 1188 CA ALA A 81 2.230 2.879 -11.119 1.00 0.00 C ATOM 1189 C ALA A 81 3.097 3.767 -12.018 1.00 0.00 C ATOM 1190 O ALA A 81 3.249 3.489 -13.210 1.00 0.00 O ATOM 1191 CB ALA A 81 0.948 3.608 -10.740 1.00 0.00 C ATOM 0 H ALA A 81 2.604 2.917 -9.055 1.00 0.00 H new ATOM 0 HA ALA A 81 1.988 1.980 -11.687 1.00 0.00 H new ATOM 0 HB1 ALA A 81 0.423 3.914 -11.645 1.00 0.00 H new ATOM 0 HB2 ALA A 81 0.310 2.943 -10.157 1.00 0.00 H new ATOM 0 HB3 ALA A 81 1.192 4.489 -10.146 1.00 0.00 H new