USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=7 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 64 GLN : amide:sc= -0.641 X(o=-2,f=-2) USER MOD Set 1.2: A 70 GLN : amide:sc= -1.33 K(o=-2,f=-0.44) USER MOD Set 2.1: A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= 0.119 K(o=0.12,f=-3.4!) USER MOD Single : A 42 THR OG1 : rot -28:sc= 0.908 USER MOD Single : A 47 TYR OH : rot 115:sc= 1.48 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot -43:sc= 0.0212 USER MOD Single : A 61 CYS SG : rot 21:sc= -12! USER MOD Single : A 69 SER OG : rot 180:sc= 0 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 8.952 3.147 -1.962 1.00 0.00 N ATOM 376 CA LEU A 31 7.728 3.523 -1.245 1.00 0.00 C ATOM 377 C LEU A 31 7.890 4.891 -0.578 1.00 0.00 C ATOM 378 O LEU A 31 8.734 5.065 0.309 1.00 0.00 O ATOM 379 CB LEU A 31 7.406 2.443 -0.191 1.00 0.00 C ATOM 380 CG LEU A 31 6.434 1.311 -0.608 1.00 0.00 C ATOM 381 CD1 LEU A 31 5.179 1.858 -1.269 1.00 0.00 C ATOM 382 CD2 LEU A 31 7.110 0.290 -1.517 1.00 0.00 C ATOM 0 HA LEU A 31 6.904 3.593 -1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.345 1.984 0.120 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.989 2.940 0.685 1.00 0.00 H new ATOM 0 HG LEU A 31 6.138 0.803 0.310 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.524 1.032 -1.546 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.659 2.516 -0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.453 2.419 -2.162 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.395 -0.487 -1.787 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.465 0.786 -2.420 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.954 -0.160 -0.994 1.00 0.00 H new ATOM 394 N TRP A 32 7.081 5.859 -1.028 1.00 0.00 N ATOM 395 CA TRP A 32 7.124 7.231 -0.503 1.00 0.00 C ATOM 396 C TRP A 32 5.730 7.867 -0.529 1.00 0.00 C ATOM 397 O TRP A 32 4.872 7.446 -1.307 1.00 0.00 O ATOM 398 CB TRP A 32 8.138 8.085 -1.305 1.00 0.00 C ATOM 399 CG TRP A 32 7.766 8.336 -2.745 1.00 0.00 C ATOM 400 CD1 TRP A 32 7.709 7.414 -3.750 1.00 0.00 C ATOM 401 CD2 TRP A 32 7.408 9.597 -3.337 1.00 0.00 C ATOM 402 NE1 TRP A 32 7.325 8.017 -4.921 1.00 0.00 N ATOM 403 CE2 TRP A 32 7.139 9.355 -4.697 1.00 0.00 C ATOM 404 CE3 TRP A 32 7.284 10.905 -2.850 1.00 0.00 C ATOM 405 CZ2 TRP A 32 6.756 10.367 -5.573 1.00 0.00 C ATOM 406 CZ3 TRP A 32 6.905 11.908 -3.722 1.00 0.00 C ATOM 407 CH2 TRP A 32 6.645 11.634 -5.070 1.00 0.00 C ATOM 0 H TRP A 32 6.384 5.716 -1.759 1.00 0.00 H new ATOM 0 HA TRP A 32 7.455 7.193 0.535 1.00 0.00 H new ATOM 0 HB2 TRP A 32 8.257 9.046 -0.804 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.108 7.589 -1.278 1.00 0.00 H new ATOM 0 HD1 TRP A 32 7.933 6.363 -3.639 1.00 0.00 H new ATOM 0 HE1 TRP A 32 7.198 7.544 -5.816 1.00 0.00 H new ATOM 0 HE3 TRP A 32 7.481 11.126 -1.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.554 10.159 -6.613 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 6.808 12.920 -3.357 1.00 0.00 H new ATOM 0 HH2 TRP A 32 6.351 12.440 -5.726 1.00 0.00 H new ATOM 418 N GLU A 33 5.525 8.900 0.305 1.00 0.00 N ATOM 419 CA GLU A 33 4.233 9.601 0.391 1.00 0.00 C ATOM 420 C GLU A 33 3.883 10.303 -0.928 1.00 0.00 C ATOM 421 O GLU A 33 4.592 11.215 -1.368 1.00 0.00 O ATOM 422 CB GLU A 33 4.252 10.615 1.541 1.00 0.00 C ATOM 423 CG GLU A 33 4.069 9.985 2.913 1.00 0.00 C ATOM 424 CD GLU A 33 4.252 10.979 4.042 1.00 0.00 C ATOM 425 OE1 GLU A 33 3.340 11.805 4.260 1.00 0.00 O ATOM 426 OE2 GLU A 33 5.306 10.933 4.710 1.00 0.00 O1- ATOM 0 H GLU A 33 6.240 9.269 0.931 1.00 0.00 H new ATOM 0 HA GLU A 33 3.464 8.854 0.586 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.199 11.155 1.522 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.463 11.349 1.380 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.073 9.548 2.977 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.783 9.170 3.032 1.00 0.00 H new ATOM 433 N GLY A 34 2.789 9.848 -1.550 1.00 0.00 N ATOM 434 CA GLY A 34 2.341 10.406 -2.819 1.00 0.00 C ATOM 435 C GLY A 34 2.769 9.558 -4.003 1.00 0.00 C ATOM 436 O GLY A 34 2.921 10.072 -5.116 1.00 0.00 O ATOM 0 H GLY A 34 2.202 9.095 -1.191 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.255 10.494 -2.812 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.742 11.413 -2.932 1.00 0.00 H new ATOM 440 N GLN A 35 2.962 8.256 -3.756 1.00 0.00 N ATOM 441 CA GLN A 35 3.373 7.313 -4.791 1.00 0.00 C ATOM 442 C GLN A 35 2.163 6.504 -5.257 1.00 0.00 C ATOM 443 O GLN A 35 1.533 5.809 -4.453 1.00 0.00 O ATOM 444 CB GLN A 35 4.504 6.401 -4.236 1.00 0.00 C ATOM 445 CG GLN A 35 4.623 5.006 -4.875 1.00 0.00 C ATOM 446 CD GLN A 35 5.992 4.713 -5.468 1.00 0.00 C ATOM 447 OE1 GLN A 35 6.655 5.590 -6.025 1.00 0.00 O ATOM 448 NE2 GLN A 35 6.413 3.458 -5.361 1.00 0.00 N ATOM 0 H GLN A 35 2.837 7.833 -2.836 1.00 0.00 H new ATOM 0 HA GLN A 35 3.766 7.847 -5.656 1.00 0.00 H new ATOM 0 HB2 GLN A 35 5.455 6.918 -4.362 1.00 0.00 H new ATOM 0 HB3 GLN A 35 4.349 6.276 -3.164 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.396 4.252 -4.122 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.871 4.911 -5.658 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.832 2.763 -4.892 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.317 3.189 -5.748 1.00 0.00 H new ATOM 457 N ASP A 36 1.840 6.604 -6.558 1.00 0.00 N ATOM 458 CA ASP A 36 0.716 5.851 -7.127 1.00 0.00 C ATOM 459 C ASP A 36 1.100 4.376 -7.190 1.00 0.00 C ATOM 460 O ASP A 36 1.976 3.972 -7.964 1.00 0.00 O ATOM 461 CB ASP A 36 0.312 6.374 -8.511 1.00 0.00 C ATOM 462 CG ASP A 36 -0.249 7.783 -8.466 1.00 0.00 C ATOM 463 OD1 ASP A 36 0.551 8.739 -8.383 1.00 0.00 O ATOM 464 OD2 ASP A 36 -1.488 7.929 -8.515 1.00 0.00 O1- ATOM 0 H ASP A 36 2.337 7.193 -7.227 1.00 0.00 H new ATOM 0 HA ASP A 36 -0.155 5.981 -6.485 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.180 6.354 -9.170 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.432 5.705 -8.944 1.00 0.00 H new ATOM 469 N VAL A 37 0.437 3.599 -6.351 1.00 0.00 N ATOM 470 CA VAL A 37 0.704 2.175 -6.212 1.00 0.00 C ATOM 471 C VAL A 37 -0.469 1.312 -6.649 1.00 0.00 C ATOM 472 O VAL A 37 -1.605 1.782 -6.761 1.00 0.00 O ATOM 473 CB VAL A 37 1.032 1.815 -4.731 1.00 0.00 C ATOM 474 CG1 VAL A 37 2.370 2.409 -4.317 1.00 0.00 C ATOM 475 CG2 VAL A 37 -0.090 2.255 -3.768 1.00 0.00 C ATOM 0 H VAL A 37 -0.307 3.939 -5.742 1.00 0.00 H new ATOM 0 HA VAL A 37 1.556 1.969 -6.861 1.00 0.00 H new ATOM 0 HB VAL A 37 1.102 0.729 -4.667 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.580 2.146 -3.280 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.158 2.013 -4.958 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.333 3.494 -4.416 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.180 1.985 -2.747 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.224 3.335 -3.834 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -1.020 1.757 -4.041 1.00 0.00 H new ATOM 485 N LEU A 38 -0.157 0.044 -6.892 1.00 0.00 N ATOM 486 CA LEU A 38 -1.147 -0.940 -7.255 1.00 0.00 C ATOM 487 C LEU A 38 -1.160 -2.021 -6.194 1.00 0.00 C ATOM 488 O LEU A 38 -0.285 -2.895 -6.146 1.00 0.00 O ATOM 489 CB LEU A 38 -0.859 -1.517 -8.642 1.00 0.00 C ATOM 490 CG LEU A 38 -1.013 -0.532 -9.813 1.00 0.00 C ATOM 491 CD1 LEU A 38 -0.481 -1.127 -11.107 1.00 0.00 C ATOM 492 CD2 LEU A 38 -2.465 -0.136 -9.986 1.00 0.00 C ATOM 0 H LEU A 38 0.794 -0.322 -6.840 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.132 -0.475 -7.307 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.159 -1.908 -8.650 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.526 -2.362 -8.811 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.427 0.356 -9.578 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.604 -0.407 -11.916 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.576 -1.365 -10.990 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -1.034 -2.036 -11.344 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.555 0.561 -10.819 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -3.063 -1.024 -10.190 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.823 0.341 -9.074 1.00 0.00 H new ATOM 504 N ALA A 39 -2.165 -1.929 -5.335 1.00 0.00 N ATOM 505 CA ALA A 39 -2.342 -2.852 -4.231 1.00 0.00 C ATOM 506 C ALA A 39 -3.200 -4.040 -4.659 1.00 0.00 C ATOM 507 O ALA A 39 -4.413 -3.913 -4.856 1.00 0.00 O ATOM 508 CB ALA A 39 -2.963 -2.104 -3.061 1.00 0.00 C ATOM 0 H ALA A 39 -2.883 -1.206 -5.388 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.376 -3.251 -3.921 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.101 -2.788 -2.224 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -2.304 -1.290 -2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -3.929 -1.697 -3.361 1.00 0.00 H new ATOM 514 N ARG A 40 -2.548 -5.192 -4.821 1.00 0.00 N ATOM 515 CA ARG A 40 -3.217 -6.427 -5.234 1.00 0.00 C ATOM 516 C ARG A 40 -4.081 -6.985 -4.098 1.00 0.00 C ATOM 517 O ARG A 40 -3.590 -7.190 -2.983 1.00 0.00 O ATOM 518 CB ARG A 40 -2.168 -7.461 -5.633 1.00 0.00 C ATOM 519 CG ARG A 40 -2.484 -8.200 -6.925 1.00 0.00 C ATOM 520 CD ARG A 40 -1.330 -9.094 -7.359 1.00 0.00 C ATOM 521 NE ARG A 40 -1.514 -10.482 -6.921 1.00 0.00 N ATOM 522 CZ ARG A 40 -1.645 -11.533 -7.744 1.00 0.00 C ATOM 523 NH1 ARG A 40 -1.628 -11.381 -9.068 1.00 0.00 N1+ ATOM 524 NH2 ARG A 40 -1.796 -12.748 -7.234 1.00 0.00 N ATOM 0 H ARG A 40 -1.545 -5.296 -4.670 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.864 -6.206 -6.083 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.204 -6.963 -5.738 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.065 -8.188 -4.827 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.381 -8.804 -6.789 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.702 -7.479 -7.713 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.238 -9.066 -8.445 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.397 -8.706 -6.950 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.545 -10.661 -5.917 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.514 -10.452 -9.473 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.729 -12.194 -9.676 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.812 -12.878 -6.222 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.896 -13.552 -7.853 1.00 0.00 H new ATOM 538 N TRP A 41 -5.363 -7.218 -4.388 1.00 0.00 N ATOM 539 CA TRP A 41 -6.291 -7.743 -3.389 1.00 0.00 C ATOM 540 C TRP A 41 -6.515 -9.252 -3.578 1.00 0.00 C ATOM 541 O TRP A 41 -6.227 -9.804 -4.644 1.00 0.00 O ATOM 542 CB TRP A 41 -7.611 -6.944 -3.420 1.00 0.00 C ATOM 543 CG TRP A 41 -8.470 -7.147 -2.195 1.00 0.00 C ATOM 544 CD1 TRP A 41 -9.714 -7.705 -2.153 1.00 0.00 C ATOM 545 CD2 TRP A 41 -8.142 -6.799 -0.836 1.00 0.00 C ATOM 546 NE1 TRP A 41 -10.182 -7.725 -0.861 1.00 0.00 N ATOM 547 CE2 TRP A 41 -9.237 -7.177 -0.035 1.00 0.00 C ATOM 548 CE3 TRP A 41 -7.032 -6.208 -0.221 1.00 0.00 C ATOM 549 CZ2 TRP A 41 -9.253 -6.982 1.345 1.00 0.00 C ATOM 550 CZ3 TRP A 41 -7.050 -6.016 1.148 1.00 0.00 C ATOM 551 CH2 TRP A 41 -8.154 -6.403 1.917 1.00 0.00 C ATOM 0 H TRP A 41 -5.779 -7.051 -5.304 1.00 0.00 H new ATOM 0 HA TRP A 41 -5.853 -7.618 -2.399 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -7.381 -5.883 -3.521 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -8.180 -7.232 -4.304 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -10.253 -8.077 -3.011 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -11.088 -8.089 -0.565 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -6.176 -5.907 -0.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -10.103 -7.278 1.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -6.199 -5.560 1.632 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -8.137 -6.241 2.985 1.00 0.00 H new ATOM 562 N THR A 42 -7.037 -9.903 -2.521 1.00 0.00 N ATOM 563 CA THR A 42 -7.282 -11.362 -2.506 1.00 0.00 C ATOM 564 C THR A 42 -8.452 -11.812 -3.414 1.00 0.00 C ATOM 565 O THR A 42 -8.738 -13.012 -3.501 1.00 0.00 O ATOM 566 CB THR A 42 -7.497 -11.879 -1.044 1.00 0.00 C ATOM 567 OG1 THR A 42 -7.709 -13.298 -1.042 1.00 0.00 O ATOM 568 CG2 THR A 42 -8.669 -11.189 -0.338 1.00 0.00 C ATOM 0 H THR A 42 -7.301 -9.435 -1.654 1.00 0.00 H new ATOM 0 HA THR A 42 -6.382 -11.814 -2.923 1.00 0.00 H new ATOM 0 HB THR A 42 -6.589 -11.635 -0.492 1.00 0.00 H new ATOM 0 HG1 THR A 42 -8.106 -13.571 -1.896 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.771 -11.587 0.672 1.00 0.00 H new ATOM 0 HG22 THR A 42 -8.483 -10.116 -0.288 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.588 -11.372 -0.895 1.00 0.00 H new ATOM 576 N ASP A 43 -9.110 -10.861 -4.086 1.00 0.00 N ATOM 577 CA ASP A 43 -10.226 -11.177 -4.984 1.00 0.00 C ATOM 578 C ASP A 43 -9.732 -11.425 -6.415 1.00 0.00 C ATOM 579 O ASP A 43 -10.522 -11.768 -7.303 1.00 0.00 O ATOM 580 CB ASP A 43 -11.259 -10.045 -4.975 1.00 0.00 C ATOM 581 CG ASP A 43 -12.183 -10.112 -3.773 1.00 0.00 C ATOM 582 OD1 ASP A 43 -12.910 -11.119 -3.634 1.00 0.00 O1- ATOM 583 OD2 ASP A 43 -12.185 -9.154 -2.973 1.00 0.00 O ATOM 0 H ASP A 43 -8.889 -9.867 -4.025 1.00 0.00 H new ATOM 0 HA ASP A 43 -10.697 -12.090 -4.621 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -10.742 -9.085 -4.979 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.852 -10.091 -5.888 1.00 0.00 H new ATOM 588 N GLY A 44 -8.418 -11.257 -6.619 1.00 0.00 N ATOM 589 CA GLY A 44 -7.819 -11.452 -7.932 1.00 0.00 C ATOM 590 C GLY A 44 -7.696 -10.157 -8.720 1.00 0.00 C ATOM 591 O GLY A 44 -6.997 -10.110 -9.737 1.00 0.00 O ATOM 0 H GLY A 44 -7.758 -10.987 -5.890 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.830 -11.895 -7.813 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.421 -12.162 -8.499 1.00 0.00 H new ATOM 595 N LEU A 45 -8.378 -9.110 -8.241 1.00 0.00 N ATOM 596 CA LEU A 45 -8.364 -7.802 -8.890 1.00 0.00 C ATOM 597 C LEU A 45 -7.368 -6.860 -8.215 1.00 0.00 C ATOM 598 O LEU A 45 -7.096 -6.983 -7.016 1.00 0.00 O ATOM 599 CB LEU A 45 -9.767 -7.185 -8.869 1.00 0.00 C ATOM 600 CG LEU A 45 -10.817 -7.946 -9.682 1.00 0.00 C ATOM 601 CD1 LEU A 45 -12.045 -8.220 -8.836 1.00 0.00 C ATOM 602 CD2 LEU A 45 -11.191 -7.175 -10.937 1.00 0.00 C ATOM 0 H LEU A 45 -8.950 -9.149 -7.398 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.050 -7.944 -9.924 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.105 -7.122 -7.835 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -9.705 -6.165 -9.247 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.388 -8.901 -9.987 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -12.782 -8.762 -9.429 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -11.764 -8.820 -7.970 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.473 -7.276 -8.500 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.938 -7.735 -11.499 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -11.599 -6.203 -10.659 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -10.304 -7.033 -11.555 1.00 0.00 H new ATOM 614 N LEU A 46 -6.836 -5.922 -9.004 1.00 0.00 N ATOM 615 CA LEU A 46 -5.866 -4.931 -8.528 1.00 0.00 C ATOM 616 C LEU A 46 -6.585 -3.703 -7.944 1.00 0.00 C ATOM 617 O LEU A 46 -7.782 -3.506 -8.180 1.00 0.00 O ATOM 618 CB LEU A 46 -4.960 -4.514 -9.711 1.00 0.00 C ATOM 619 CG LEU A 46 -3.681 -3.718 -9.402 1.00 0.00 C ATOM 620 CD1 LEU A 46 -2.753 -4.453 -8.438 1.00 0.00 C ATOM 621 CD2 LEU A 46 -2.963 -3.432 -10.709 1.00 0.00 C ATOM 0 H LEU A 46 -7.066 -5.828 -9.993 1.00 0.00 H new ATOM 0 HA LEU A 46 -5.259 -5.369 -7.736 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -4.668 -5.420 -10.242 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -5.563 -3.921 -10.399 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.966 -2.789 -8.909 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.866 -3.847 -8.254 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -3.273 -4.630 -7.497 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.457 -5.407 -8.874 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.053 -2.867 -10.508 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.707 -4.373 -11.197 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.614 -2.850 -11.362 1.00 0.00 H new ATOM 633 N TYR A 47 -5.838 -2.885 -7.194 1.00 0.00 N ATOM 634 CA TYR A 47 -6.377 -1.675 -6.567 1.00 0.00 C ATOM 635 C TYR A 47 -5.416 -0.510 -6.794 1.00 0.00 C ATOM 636 O TYR A 47 -4.204 -0.670 -6.636 1.00 0.00 O ATOM 637 CB TYR A 47 -6.560 -1.867 -5.046 1.00 0.00 C ATOM 638 CG TYR A 47 -7.722 -2.743 -4.555 1.00 0.00 C ATOM 639 CD1 TYR A 47 -8.746 -3.205 -5.385 1.00 0.00 C ATOM 640 CD2 TYR A 47 -7.788 -3.087 -3.208 1.00 0.00 C ATOM 641 CE1 TYR A 47 -9.784 -3.971 -4.890 1.00 0.00 C ATOM 642 CE2 TYR A 47 -8.822 -3.856 -2.709 1.00 0.00 C ATOM 643 CZ TYR A 47 -9.816 -4.294 -3.554 1.00 0.00 C ATOM 644 OH TYR A 47 -10.850 -5.055 -3.058 1.00 0.00 O ATOM 0 H TYR A 47 -4.848 -3.043 -7.006 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.347 -1.468 -7.018 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.636 -2.289 -4.651 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.676 -0.880 -4.598 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.726 -2.958 -6.436 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -7.013 -2.745 -2.537 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -10.567 -4.315 -5.550 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -8.850 -4.112 -1.660 1.00 0.00 H new ATOM 0 HH TYR A 47 -10.502 -5.915 -2.744 1.00 0.00 H new ATOM 654 N LEU A 48 -5.956 0.653 -7.170 1.00 0.00 N ATOM 655 CA LEU A 48 -5.136 1.843 -7.394 1.00 0.00 C ATOM 656 C LEU A 48 -5.223 2.775 -6.189 1.00 0.00 C ATOM 657 O LEU A 48 -6.315 3.050 -5.685 1.00 0.00 O ATOM 658 CB LEU A 48 -5.567 2.579 -8.678 1.00 0.00 C ATOM 659 CG LEU A 48 -4.773 3.861 -9.033 1.00 0.00 C ATOM 660 CD1 LEU A 48 -3.376 3.533 -9.554 1.00 0.00 C ATOM 661 CD2 LEU A 48 -5.529 4.696 -10.055 1.00 0.00 C ATOM 0 H LEU A 48 -6.954 0.794 -7.325 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.101 1.526 -7.521 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -5.487 1.884 -9.514 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.620 2.844 -8.584 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.662 4.439 -8.115 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.850 4.458 -9.792 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.822 2.987 -8.791 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.457 2.920 -10.452 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.954 5.592 -10.290 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.679 4.112 -10.963 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.497 4.984 -9.645 1.00 0.00 H new ATOM 673 N GLY A 49 -4.059 3.255 -5.748 1.00 0.00 N ATOM 674 CA GLY A 49 -4.003 4.151 -4.604 1.00 0.00 C ATOM 675 C GLY A 49 -2.673 4.856 -4.460 1.00 0.00 C ATOM 676 O GLY A 49 -1.678 4.407 -5.012 1.00 0.00 O ATOM 0 H GLY A 49 -3.153 3.038 -6.164 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.793 4.896 -4.696 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -4.205 3.583 -3.696 1.00 0.00 H new ATOM 680 N THR A 50 -2.669 5.978 -3.736 1.00 0.00 N ATOM 681 CA THR A 50 -1.441 6.740 -3.490 1.00 0.00 C ATOM 682 C THR A 50 -0.969 6.495 -2.063 1.00 0.00 C ATOM 683 O THR A 50 -1.783 6.276 -1.168 1.00 0.00 O ATOM 684 CB THR A 50 -1.612 8.258 -3.730 1.00 0.00 C ATOM 685 OG1 THR A 50 -2.923 8.548 -4.238 1.00 0.00 O ATOM 686 CG2 THR A 50 -0.561 8.757 -4.714 1.00 0.00 C ATOM 0 H THR A 50 -3.504 6.380 -3.309 1.00 0.00 H new ATOM 0 HA THR A 50 -0.697 6.389 -4.205 1.00 0.00 H new ATOM 0 HB THR A 50 -1.484 8.769 -2.776 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.012 9.513 -4.382 1.00 0.00 H new ATOM 0 HG21 THR A 50 -0.692 9.827 -4.875 1.00 0.00 H new ATOM 0 HG22 THR A 50 0.434 8.570 -4.310 1.00 0.00 H new ATOM 0 HG23 THR A 50 -0.672 8.231 -5.662 1.00 0.00 H new ATOM 694 N ILE A 51 0.348 6.552 -1.854 1.00 0.00 N ATOM 695 CA ILE A 51 0.945 6.284 -0.537 1.00 0.00 C ATOM 696 C ILE A 51 0.740 7.433 0.453 1.00 0.00 C ATOM 697 O ILE A 51 1.228 8.547 0.253 1.00 0.00 O ATOM 698 CB ILE A 51 2.461 5.921 -0.673 1.00 0.00 C ATOM 699 CG1 ILE A 51 2.629 4.679 -1.580 1.00 0.00 C ATOM 700 CG2 ILE A 51 3.138 5.689 0.692 1.00 0.00 C ATOM 701 CD1 ILE A 51 2.054 3.392 -1.004 1.00 0.00 C ATOM 0 H ILE A 51 1.026 6.782 -2.580 1.00 0.00 H new ATOM 0 HA ILE A 51 0.418 5.423 -0.125 1.00 0.00 H new ATOM 0 HB ILE A 51 2.960 6.775 -1.131 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.151 4.878 -2.539 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.691 4.531 -1.778 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.188 5.440 0.540 1.00 0.00 H new ATOM 0 HG22 ILE A 51 3.063 6.595 1.294 1.00 0.00 H new ATOM 0 HG23 ILE A 51 2.642 4.868 1.209 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.217 2.574 -1.706 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.548 3.163 -0.060 1.00 0.00 H new ATOM 0 HD13 ILE A 51 0.985 3.516 -0.833 1.00 0.00 H new ATOM 713 N LYS A 52 0.002 7.118 1.522 1.00 0.00 N ATOM 714 CA LYS A 52 -0.281 8.068 2.595 1.00 0.00 C ATOM 715 C LYS A 52 0.711 7.885 3.747 1.00 0.00 C ATOM 716 O LYS A 52 1.035 8.846 4.450 1.00 0.00 O ATOM 717 CB LYS A 52 -1.716 7.882 3.105 1.00 0.00 C ATOM 718 CG LYS A 52 -2.409 9.182 3.500 1.00 0.00 C ATOM 719 CD LYS A 52 -3.177 9.030 4.805 1.00 0.00 C ATOM 720 CE LYS A 52 -3.859 10.330 5.204 1.00 0.00 C ATOM 721 NZ LYS A 52 -2.918 11.271 5.873 1.00 0.00 N1+ ATOM 0 H LYS A 52 -0.414 6.198 1.665 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.175 9.078 2.198 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.305 7.390 2.331 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.700 7.215 3.967 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.667 9.974 3.603 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.093 9.487 2.708 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.924 8.243 4.699 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.495 8.718 5.596 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.279 10.806 4.318 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.691 10.112 5.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.423 12.144 6.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.536 10.828 6.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.137 11.500 5.226 1.00 0.00 H new ATOM 735 N LYS A 53 1.187 6.640 3.925 1.00 0.00 N ATOM 736 CA LYS A 53 2.146 6.307 4.985 1.00 0.00 C ATOM 737 C LYS A 53 3.132 5.249 4.493 1.00 0.00 C ATOM 738 O LYS A 53 2.846 4.521 3.537 1.00 0.00 O ATOM 739 CB LYS A 53 1.421 5.807 6.247 1.00 0.00 C ATOM 740 CG LYS A 53 1.762 6.588 7.520 1.00 0.00 C ATOM 741 CD LYS A 53 0.643 7.544 7.935 1.00 0.00 C ATOM 742 CE LYS A 53 0.938 8.976 7.510 1.00 0.00 C ATOM 743 NZ LYS A 53 -0.267 9.845 7.614 1.00 0.00 N1+ ATOM 0 H LYS A 53 0.919 5.846 3.343 1.00 0.00 H new ATOM 0 HA LYS A 53 2.695 7.213 5.242 1.00 0.00 H new ATOM 0 HB2 LYS A 53 0.345 5.860 6.079 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.668 4.757 6.402 1.00 0.00 H new ATOM 0 HG2 LYS A 53 1.957 5.887 8.332 1.00 0.00 H new ATOM 0 HG3 LYS A 53 2.680 7.154 7.361 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -0.297 7.219 7.490 1.00 0.00 H new ATOM 0 HD3 LYS A 53 0.514 7.505 9.017 1.00 0.00 H new ATOM 0 HE2 LYS A 53 1.734 9.383 8.133 1.00 0.00 H new ATOM 0 HE3 LYS A 53 1.303 8.982 6.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -0.025 10.811 7.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -1.019 9.471 7.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -0.600 9.860 8.599 1.00 0.00 H new ATOM 757 N VAL A 54 4.289 5.170 5.157 1.00 0.00 N ATOM 758 CA VAL A 54 5.341 4.217 4.786 1.00 0.00 C ATOM 759 C VAL A 54 5.941 3.546 6.026 1.00 0.00 C ATOM 760 O VAL A 54 6.265 4.208 7.015 1.00 0.00 O ATOM 761 CB VAL A 54 6.478 4.898 3.954 1.00 0.00 C ATOM 762 CG1 VAL A 54 7.624 3.933 3.650 1.00 0.00 C ATOM 763 CG2 VAL A 54 5.933 5.460 2.647 1.00 0.00 C ATOM 0 H VAL A 54 4.522 5.757 5.958 1.00 0.00 H new ATOM 0 HA VAL A 54 4.870 3.457 4.163 1.00 0.00 H new ATOM 0 HB VAL A 54 6.868 5.711 4.566 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.390 4.449 3.071 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.055 3.575 4.585 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.245 3.087 3.077 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.742 5.928 2.087 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.502 4.652 2.055 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.164 6.202 2.863 1.00 0.00 H new ATOM 773 N ASP A 55 6.076 2.223 5.936 1.00 0.00 N ATOM 774 CA ASP A 55 6.656 1.405 6.996 1.00 0.00 C ATOM 775 C ASP A 55 7.839 0.606 6.431 1.00 0.00 C ATOM 776 O ASP A 55 7.701 -0.567 6.059 1.00 0.00 O ATOM 777 CB ASP A 55 5.591 0.477 7.600 1.00 0.00 C ATOM 778 CG ASP A 55 4.863 1.117 8.765 1.00 0.00 C ATOM 779 OD1 ASP A 55 3.961 1.946 8.519 1.00 0.00 O ATOM 780 OD2 ASP A 55 5.193 0.788 9.924 1.00 0.00 O1- ATOM 0 H ASP A 55 5.783 1.687 5.119 1.00 0.00 H new ATOM 0 HA ASP A 55 7.021 2.048 7.796 1.00 0.00 H new ATOM 0 HB2 ASP A 55 4.870 0.205 6.829 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.064 -0.447 7.934 1.00 0.00 H new ATOM 785 N SER A 56 9.004 1.266 6.358 1.00 0.00 N ATOM 786 CA SER A 56 10.233 0.658 5.822 1.00 0.00 C ATOM 787 C SER A 56 10.895 -0.319 6.810 1.00 0.00 C ATOM 788 O SER A 56 11.917 -0.937 6.489 1.00 0.00 O ATOM 789 CB SER A 56 11.227 1.759 5.434 1.00 0.00 C ATOM 790 OG SER A 56 10.630 2.701 4.561 1.00 0.00 O ATOM 0 H SER A 56 9.122 2.231 6.667 1.00 0.00 H new ATOM 0 HA SER A 56 9.949 0.079 4.943 1.00 0.00 H new ATOM 0 HB2 SER A 56 11.583 2.265 6.332 1.00 0.00 H new ATOM 0 HB3 SER A 56 12.098 1.314 4.953 1.00 0.00 H new ATOM 0 HG SER A 56 10.099 2.230 3.885 1.00 0.00 H new ATOM 796 N ALA A 57 10.299 -0.462 8.000 1.00 0.00 N ATOM 797 CA ALA A 57 10.818 -1.362 9.033 1.00 0.00 C ATOM 798 C ALA A 57 10.246 -2.775 8.887 1.00 0.00 C ATOM 799 O ALA A 57 10.970 -3.763 9.045 1.00 0.00 O ATOM 800 CB ALA A 57 10.513 -0.805 10.417 1.00 0.00 C ATOM 0 H ALA A 57 9.452 0.038 8.271 1.00 0.00 H new ATOM 0 HA ALA A 57 11.899 -1.429 8.907 1.00 0.00 H new ATOM 0 HB1 ALA A 57 10.904 -1.483 11.176 1.00 0.00 H new ATOM 0 HB2 ALA A 57 10.982 0.173 10.527 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.434 -0.706 10.540 1.00 0.00 H new ATOM 806 N ARG A 58 8.944 -2.857 8.584 1.00 0.00 N ATOM 807 CA ARG A 58 8.256 -4.139 8.414 1.00 0.00 C ATOM 808 C ARG A 58 7.896 -4.404 6.941 1.00 0.00 C ATOM 809 O ARG A 58 7.148 -5.339 6.635 1.00 0.00 O ATOM 810 CB ARG A 58 6.992 -4.169 9.291 1.00 0.00 C ATOM 811 CG ARG A 58 7.265 -4.436 10.771 1.00 0.00 C ATOM 812 CD ARG A 58 7.529 -3.147 11.546 1.00 0.00 C ATOM 813 NE ARG A 58 8.588 -3.317 12.546 1.00 0.00 N ATOM 814 CZ ARG A 58 8.942 -2.392 13.450 1.00 0.00 C ATOM 815 NH1 ARG A 58 8.324 -1.213 13.509 1.00 0.00 N1+ ATOM 816 NH2 ARG A 58 9.922 -2.654 14.303 1.00 0.00 N ATOM 0 H ARG A 58 8.344 -2.043 8.451 1.00 0.00 H new ATOM 0 HA ARG A 58 8.935 -4.932 8.728 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.473 -3.215 9.195 1.00 0.00 H new ATOM 0 HB3 ARG A 58 6.318 -4.938 8.912 1.00 0.00 H new ATOM 0 HG2 ARG A 58 6.412 -4.954 11.209 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.125 -5.099 10.867 1.00 0.00 H new ATOM 0 HD2 ARG A 58 7.810 -2.356 10.850 1.00 0.00 H new ATOM 0 HD3 ARG A 58 6.612 -2.826 12.040 1.00 0.00 H new ATOM 0 HE ARG A 58 9.092 -4.204 12.555 1.00 0.00 H new ATOM 0 HH11 ARG A 58 7.567 -1.001 12.859 1.00 0.00 H new ATOM 0 HH12 ARG A 58 8.608 -0.523 14.204 1.00 0.00 H new ATOM 0 HH21 ARG A 58 10.401 -3.554 14.269 1.00 0.00 H new ATOM 0 HH22 ARG A 58 10.197 -1.956 14.994 1.00 0.00 H new ATOM 830 N GLU A 59 8.452 -3.578 6.022 1.00 0.00 N ATOM 831 CA GLU A 59 8.204 -3.691 4.560 1.00 0.00 C ATOM 832 C GLU A 59 6.708 -3.546 4.230 1.00 0.00 C ATOM 833 O GLU A 59 6.128 -4.347 3.484 1.00 0.00 O ATOM 834 CB GLU A 59 8.772 -5.012 3.997 1.00 0.00 C ATOM 835 CG GLU A 59 10.291 -5.030 3.892 1.00 0.00 C ATOM 836 CD GLU A 59 10.790 -4.573 2.534 1.00 0.00 C ATOM 837 OE1 GLU A 59 10.552 -5.290 1.539 1.00 0.00 O ATOM 838 OE2 GLU A 59 11.419 -3.495 2.466 1.00 0.00 O1- ATOM 0 H GLU A 59 9.083 -2.816 6.270 1.00 0.00 H new ATOM 0 HA GLU A 59 8.729 -2.868 4.075 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.451 -5.836 4.634 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.346 -5.188 3.009 1.00 0.00 H new ATOM 0 HG2 GLU A 59 10.712 -4.387 4.665 1.00 0.00 H new ATOM 0 HG3 GLU A 59 10.653 -6.040 4.086 1.00 0.00 H new ATOM 845 N VAL A 60 6.099 -2.500 4.801 1.00 0.00 N ATOM 846 CA VAL A 60 4.673 -2.208 4.607 1.00 0.00 C ATOM 847 C VAL A 60 4.474 -0.709 4.329 1.00 0.00 C ATOM 848 O VAL A 60 5.371 0.095 4.579 1.00 0.00 O ATOM 849 CB VAL A 60 3.813 -2.609 5.850 1.00 0.00 C ATOM 850 CG1 VAL A 60 2.356 -2.847 5.469 1.00 0.00 C ATOM 851 CG2 VAL A 60 4.361 -3.843 6.568 1.00 0.00 C ATOM 0 H VAL A 60 6.578 -1.835 5.408 1.00 0.00 H new ATOM 0 HA VAL A 60 4.340 -2.801 3.755 1.00 0.00 H new ATOM 0 HB VAL A 60 3.870 -1.765 6.537 1.00 0.00 H new ATOM 0 HG11 VAL A 60 1.788 -3.124 6.357 1.00 0.00 H new ATOM 0 HG12 VAL A 60 1.938 -1.936 5.041 1.00 0.00 H new ATOM 0 HG13 VAL A 60 2.298 -3.652 4.736 1.00 0.00 H new ATOM 0 HG21 VAL A 60 3.727 -4.078 7.423 1.00 0.00 H new ATOM 0 HG22 VAL A 60 4.372 -4.689 5.881 1.00 0.00 H new ATOM 0 HG23 VAL A 60 5.375 -3.643 6.913 1.00 0.00 H new ATOM 861 N CYS A 61 3.296 -0.355 3.788 1.00 0.00 N ATOM 862 CA CYS A 61 2.945 1.041 3.482 1.00 0.00 C ATOM 863 C CYS A 61 1.439 1.220 3.442 1.00 0.00 C ATOM 864 O CYS A 61 0.709 0.310 3.035 1.00 0.00 O ATOM 865 CB CYS A 61 3.524 1.491 2.138 1.00 0.00 C ATOM 866 SG CYS A 61 5.216 2.109 2.253 1.00 0.00 S ATOM 0 H CYS A 61 2.564 -1.025 3.552 1.00 0.00 H new ATOM 0 HA CYS A 61 3.374 1.653 4.276 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.498 0.653 1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.888 2.272 1.721 1.00 0.00 H new ATOM 0 HG CYS A 61 5.773 1.651 3.335 1.00 0.00 H new ATOM 872 N LEU A 62 0.984 2.399 3.867 1.00 0.00 N ATOM 873 CA LEU A 62 -0.434 2.729 3.845 1.00 0.00 C ATOM 874 C LEU A 62 -0.714 3.578 2.627 1.00 0.00 C ATOM 875 O LEU A 62 0.035 4.515 2.335 1.00 0.00 O ATOM 876 CB LEU A 62 -0.877 3.483 5.109 1.00 0.00 C ATOM 877 CG LEU A 62 -2.226 3.054 5.741 1.00 0.00 C ATOM 878 CD1 LEU A 62 -3.342 2.926 4.696 1.00 0.00 C ATOM 879 CD2 LEU A 62 -2.073 1.755 6.522 1.00 0.00 C ATOM 0 H LEU A 62 1.582 3.141 4.231 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.998 1.797 3.810 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.098 3.370 5.863 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.937 4.544 4.868 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.518 3.845 6.432 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.267 2.623 5.187 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.490 3.887 4.203 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.063 2.177 3.955 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.033 1.476 6.955 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.734 0.965 5.852 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -1.342 1.893 7.319 1.00 0.00 H new ATOM 891 N VAL A 63 -1.784 3.247 1.920 1.00 0.00 N ATOM 892 CA VAL A 63 -2.137 3.961 0.706 1.00 0.00 C ATOM 893 C VAL A 63 -3.627 4.300 0.665 1.00 0.00 C ATOM 894 O VAL A 63 -4.478 3.501 1.075 1.00 0.00 O ATOM 895 CB VAL A 63 -1.687 3.170 -0.578 1.00 0.00 C ATOM 896 CG1 VAL A 63 -1.082 1.816 -0.225 1.00 0.00 C ATOM 897 CG2 VAL A 63 -2.813 2.983 -1.585 1.00 0.00 C ATOM 0 H VAL A 63 -2.421 2.490 2.167 1.00 0.00 H new ATOM 0 HA VAL A 63 -1.592 4.905 0.714 1.00 0.00 H new ATOM 0 HB VAL A 63 -0.922 3.789 -1.047 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.784 1.301 -1.138 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.209 1.962 0.410 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.820 1.215 0.306 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.441 2.431 -2.448 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.627 2.426 -1.121 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.178 3.958 -1.908 1.00 0.00 H new ATOM 907 N GLN A 64 -3.908 5.507 0.164 1.00 0.00 N ATOM 908 CA GLN A 64 -5.271 6.002 -0.001 1.00 0.00 C ATOM 909 C GLN A 64 -5.731 5.650 -1.411 1.00 0.00 C ATOM 910 O GLN A 64 -5.071 6.005 -2.393 1.00 0.00 O ATOM 911 CB GLN A 64 -5.336 7.520 0.227 1.00 0.00 C ATOM 912 CG GLN A 64 -6.715 8.039 0.657 1.00 0.00 C ATOM 913 CD GLN A 64 -6.658 8.980 1.852 1.00 0.00 C ATOM 914 OE1 GLN A 64 -5.841 8.813 2.761 1.00 0.00 O ATOM 915 NE2 GLN A 64 -7.532 9.978 1.856 1.00 0.00 N ATOM 0 H GLN A 64 -3.192 6.167 -0.138 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.926 5.538 0.736 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -4.605 7.792 0.989 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -5.042 8.026 -0.692 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -7.179 8.557 -0.183 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -7.355 7.191 0.901 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -8.192 10.081 1.085 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -7.544 10.642 2.630 1.00 0.00 H new ATOM 924 N PHE A 65 -6.857 4.958 -1.500 1.00 0.00 N ATOM 925 CA PHE A 65 -7.378 4.496 -2.782 1.00 0.00 C ATOM 926 C PHE A 65 -8.399 5.455 -3.390 1.00 0.00 C ATOM 927 O PHE A 65 -8.935 6.331 -2.704 1.00 0.00 O ATOM 928 CB PHE A 65 -7.944 3.087 -2.605 1.00 0.00 C ATOM 929 CG PHE A 65 -6.875 2.079 -2.254 1.00 0.00 C ATOM 930 CD1 PHE A 65 -6.482 1.888 -0.938 1.00 0.00 C ATOM 931 CD2 PHE A 65 -6.245 1.349 -3.240 1.00 0.00 C ATOM 932 CE1 PHE A 65 -5.490 0.985 -0.620 1.00 0.00 C ATOM 933 CE2 PHE A 65 -5.251 0.448 -2.927 1.00 0.00 C ATOM 934 CZ PHE A 65 -4.876 0.265 -1.616 1.00 0.00 C ATOM 0 H PHE A 65 -7.431 4.702 -0.697 1.00 0.00 H new ATOM 0 HA PHE A 65 -6.558 4.468 -3.499 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -8.701 3.098 -1.821 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -8.442 2.780 -3.525 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -6.959 2.454 -0.152 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -6.535 1.486 -4.271 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -5.196 0.844 0.410 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -4.766 -0.115 -3.711 1.00 0.00 H new ATOM 0 HZ PHE A 65 -4.099 -0.444 -1.370 1.00 0.00 H new ATOM 944 N GLU A 66 -8.649 5.268 -4.702 1.00 0.00 N ATOM 945 CA GLU A 66 -9.578 6.098 -5.489 1.00 0.00 C ATOM 946 C GLU A 66 -10.958 6.241 -4.838 1.00 0.00 C ATOM 947 O GLU A 66 -11.509 7.346 -4.797 1.00 0.00 O ATOM 948 CB GLU A 66 -9.739 5.507 -6.890 1.00 0.00 C ATOM 949 CG GLU A 66 -9.836 6.547 -8.007 1.00 0.00 C ATOM 950 CD GLU A 66 -11.149 7.326 -8.025 1.00 0.00 C ATOM 951 OE1 GLU A 66 -12.215 6.722 -7.767 1.00 0.00 O ATOM 952 OE2 GLU A 66 -11.108 8.541 -8.307 1.00 0.00 O1- ATOM 0 H GLU A 66 -8.206 4.529 -5.248 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.141 7.095 -5.539 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -8.893 4.851 -7.094 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -10.635 4.887 -6.909 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -9.010 7.251 -7.905 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -9.711 6.046 -8.967 1.00 0.00 H new ATOM 959 N ASP A 67 -11.511 5.125 -4.334 1.00 0.00 N ATOM 960 CA ASP A 67 -12.831 5.153 -3.696 1.00 0.00 C ATOM 961 C ASP A 67 -12.732 5.491 -2.188 1.00 0.00 C ATOM 962 O ASP A 67 -13.517 4.993 -1.371 1.00 0.00 O ATOM 963 CB ASP A 67 -13.558 3.818 -3.949 1.00 0.00 C ATOM 964 CG ASP A 67 -15.056 3.889 -3.689 1.00 0.00 C ATOM 965 OD1 ASP A 67 -15.732 4.721 -4.330 1.00 0.00 O1- ATOM 966 OD2 ASP A 67 -15.548 3.111 -2.846 1.00 0.00 O ATOM 0 H ASP A 67 -11.069 4.206 -4.357 1.00 0.00 H new ATOM 0 HA ASP A 67 -13.421 5.952 -4.145 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -13.390 3.511 -4.981 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -13.122 3.048 -3.312 1.00 0.00 H new ATOM 971 N ASP A 68 -11.755 6.364 -1.831 1.00 0.00 N ATOM 972 CA ASP A 68 -11.529 6.826 -0.440 1.00 0.00 C ATOM 973 C ASP A 68 -11.262 5.663 0.532 1.00 0.00 C ATOM 974 O ASP A 68 -11.569 5.747 1.730 1.00 0.00 O ATOM 975 CB ASP A 68 -12.709 7.690 0.051 1.00 0.00 C ATOM 976 CG ASP A 68 -12.730 9.063 -0.593 1.00 0.00 C ATOM 977 OD1 ASP A 68 -12.019 9.962 -0.099 1.00 0.00 O ATOM 978 OD2 ASP A 68 -13.459 9.239 -1.593 1.00 0.00 O1- ATOM 0 H ASP A 68 -11.101 6.767 -2.502 1.00 0.00 H new ATOM 0 HA ASP A 68 -10.628 7.440 -0.454 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -13.646 7.176 -0.165 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -12.648 7.801 1.134 1.00 0.00 H new ATOM 983 N SER A 69 -10.671 4.586 0.004 1.00 0.00 N ATOM 984 CA SER A 69 -10.345 3.407 0.803 1.00 0.00 C ATOM 985 C SER A 69 -8.920 3.495 1.332 1.00 0.00 C ATOM 986 O SER A 69 -7.975 3.612 0.558 1.00 0.00 O ATOM 987 CB SER A 69 -10.509 2.125 -0.032 1.00 0.00 C ATOM 988 OG SER A 69 -11.540 1.305 0.492 1.00 0.00 O ATOM 0 H SER A 69 -10.409 4.510 -0.979 1.00 0.00 H new ATOM 0 HA SER A 69 -11.034 3.371 1.647 1.00 0.00 H new ATOM 0 HB2 SER A 69 -10.737 2.387 -1.065 1.00 0.00 H new ATOM 0 HB3 SER A 69 -9.570 1.572 -0.043 1.00 0.00 H new ATOM 0 HG SER A 69 -11.626 0.497 -0.056 1.00 0.00 H new ATOM 994 N GLN A 70 -8.777 3.490 2.657 1.00 0.00 N ATOM 995 CA GLN A 70 -7.460 3.512 3.280 1.00 0.00 C ATOM 996 C GLN A 70 -7.136 2.097 3.729 1.00 0.00 C ATOM 997 O GLN A 70 -7.547 1.647 4.806 1.00 0.00 O ATOM 998 CB GLN A 70 -7.398 4.524 4.425 1.00 0.00 C ATOM 999 CG GLN A 70 -6.972 5.906 3.948 1.00 0.00 C ATOM 1000 CD GLN A 70 -7.553 7.037 4.775 1.00 0.00 C ATOM 1001 OE1 GLN A 70 -8.762 7.101 5.011 1.00 0.00 O ATOM 1002 NE2 GLN A 70 -6.691 7.945 5.214 1.00 0.00 N ATOM 0 H GLN A 70 -9.556 3.471 3.315 1.00 0.00 H new ATOM 0 HA GLN A 70 -6.706 3.842 2.565 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.376 4.591 4.902 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -6.698 4.171 5.182 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -5.884 5.971 3.972 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -7.276 6.033 2.909 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -5.699 7.854 4.996 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -7.020 8.734 5.770 1.00 0.00 H new ATOM 1011 N PHE A 71 -6.402 1.406 2.864 1.00 0.00 N ATOM 1012 CA PHE A 71 -6.062 0.007 3.066 1.00 0.00 C ATOM 1013 C PHE A 71 -4.557 -0.203 3.200 1.00 0.00 C ATOM 1014 O PHE A 71 -3.768 0.321 2.407 1.00 0.00 O ATOM 1015 CB PHE A 71 -6.638 -0.781 1.872 1.00 0.00 C ATOM 1016 CG PHE A 71 -7.897 -1.593 2.132 1.00 0.00 C ATOM 1017 CD1 PHE A 71 -8.722 -1.374 3.238 1.00 0.00 C ATOM 1018 CD2 PHE A 71 -8.259 -2.582 1.234 1.00 0.00 C ATOM 1019 CE1 PHE A 71 -9.864 -2.130 3.430 1.00 0.00 C ATOM 1020 CE2 PHE A 71 -9.400 -3.337 1.424 1.00 0.00 C ATOM 1021 CZ PHE A 71 -10.201 -3.113 2.525 1.00 0.00 C ATOM 0 H PHE A 71 -6.027 1.803 2.003 1.00 0.00 H new ATOM 0 HA PHE A 71 -6.492 -0.349 4.002 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -6.848 -0.075 1.068 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -5.866 -1.458 1.507 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -8.465 -0.605 3.952 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -7.638 -2.767 0.370 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.492 -1.950 4.290 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -9.665 -4.103 0.710 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.090 -3.707 2.677 1.00 0.00 H new ATOM 1031 N LEU A 72 -4.180 -0.983 4.226 1.00 0.00 N ATOM 1032 CA LEU A 72 -2.781 -1.309 4.524 1.00 0.00 C ATOM 1033 C LEU A 72 -2.272 -2.403 3.572 1.00 0.00 C ATOM 1034 O LEU A 72 -2.807 -3.517 3.554 1.00 0.00 O ATOM 1035 CB LEU A 72 -2.678 -1.766 5.991 1.00 0.00 C ATOM 1036 CG LEU A 72 -1.260 -1.985 6.535 1.00 0.00 C ATOM 1037 CD1 LEU A 72 -1.101 -1.320 7.892 1.00 0.00 C ATOM 1038 CD2 LEU A 72 -0.955 -3.473 6.634 1.00 0.00 C ATOM 0 H LEU A 72 -4.844 -1.407 4.875 1.00 0.00 H new ATOM 0 HA LEU A 72 -2.158 -0.427 4.378 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -3.174 -1.024 6.617 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -3.234 -2.697 6.099 1.00 0.00 H new ATOM 0 HG LEU A 72 -0.551 -1.530 5.844 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.089 -1.486 8.262 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.281 -0.249 7.796 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -1.818 -1.747 8.593 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.054 -3.613 7.021 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -1.670 -3.947 7.306 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -1.030 -3.926 5.646 1.00 0.00 H new ATOM 1050 N VAL A 73 -1.249 -2.067 2.783 1.00 0.00 N ATOM 1051 CA VAL A 73 -0.675 -3.017 1.811 1.00 0.00 C ATOM 1052 C VAL A 73 0.802 -3.286 2.070 1.00 0.00 C ATOM 1053 O VAL A 73 1.529 -2.427 2.576 1.00 0.00 O ATOM 1054 CB VAL A 73 -0.819 -2.549 0.335 1.00 0.00 C ATOM 1055 CG1 VAL A 73 -1.025 -3.748 -0.590 1.00 0.00 C ATOM 1056 CG2 VAL A 73 -1.943 -1.527 0.164 1.00 0.00 C ATOM 0 H VAL A 73 -0.799 -1.152 2.793 1.00 0.00 H new ATOM 0 HA VAL A 73 -1.254 -3.929 1.954 1.00 0.00 H new ATOM 0 HB VAL A 73 0.110 -2.051 0.058 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -1.124 -3.401 -1.619 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -0.169 -4.418 -0.514 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -1.930 -4.281 -0.298 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -2.007 -1.228 -0.882 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -2.889 -1.971 0.473 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.735 -0.651 0.779 1.00 0.00 H new ATOM 1066 N LEU A 74 1.222 -4.502 1.695 1.00 0.00 N ATOM 1067 CA LEU A 74 2.608 -4.946 1.831 1.00 0.00 C ATOM 1068 C LEU A 74 3.394 -4.595 0.573 1.00 0.00 C ATOM 1069 O LEU A 74 2.832 -4.579 -0.525 1.00 0.00 O ATOM 1070 CB LEU A 74 2.676 -6.474 2.058 1.00 0.00 C ATOM 1071 CG LEU A 74 1.987 -7.051 3.320 1.00 0.00 C ATOM 1072 CD1 LEU A 74 2.285 -6.220 4.560 1.00 0.00 C ATOM 1073 CD2 LEU A 74 0.481 -7.186 3.113 1.00 0.00 C ATOM 0 H LEU A 74 0.605 -5.205 1.288 1.00 0.00 H new ATOM 0 HA LEU A 74 3.042 -4.439 2.693 1.00 0.00 H new ATOM 0 HB2 LEU A 74 2.239 -6.961 1.186 1.00 0.00 H new ATOM 0 HB3 LEU A 74 3.727 -6.761 2.090 1.00 0.00 H new ATOM 0 HG LEU A 74 2.402 -8.046 3.482 1.00 0.00 H new ATOM 0 HD11 LEU A 74 1.783 -6.659 5.422 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.360 -6.203 4.737 1.00 0.00 H new ATOM 0 HD13 LEU A 74 1.925 -5.202 4.411 1.00 0.00 H new ATOM 0 HD21 LEU A 74 0.025 -7.593 4.015 1.00 0.00 H new ATOM 0 HD22 LEU A 74 0.054 -6.206 2.901 1.00 0.00 H new ATOM 0 HD23 LEU A 74 0.288 -7.855 2.275 1.00 0.00 H new ATOM 1085 N TRP A 75 4.700 -4.344 0.734 1.00 0.00 N ATOM 1086 CA TRP A 75 5.582 -3.994 -0.398 1.00 0.00 C ATOM 1087 C TRP A 75 5.656 -5.115 -1.452 1.00 0.00 C ATOM 1088 O TRP A 75 6.120 -4.885 -2.573 1.00 0.00 O ATOM 1089 CB TRP A 75 6.997 -3.653 0.101 1.00 0.00 C ATOM 1090 CG TRP A 75 7.108 -2.362 0.884 1.00 0.00 C ATOM 1091 CD1 TRP A 75 6.109 -1.700 1.555 1.00 0.00 C ATOM 1092 CD2 TRP A 75 8.301 -1.584 1.091 1.00 0.00 C ATOM 1093 NE1 TRP A 75 6.606 -0.568 2.145 1.00 0.00 N ATOM 1094 CE2 TRP A 75 7.944 -0.473 1.880 1.00 0.00 C ATOM 1095 CE3 TRP A 75 9.636 -1.714 0.683 1.00 0.00 C ATOM 1096 CZ2 TRP A 75 8.867 0.493 2.269 1.00 0.00 C ATOM 1097 CZ3 TRP A 75 10.551 -0.752 1.072 1.00 0.00 C ATOM 1098 CH2 TRP A 75 10.162 0.339 1.859 1.00 0.00 C ATOM 0 H TRP A 75 5.174 -4.376 1.637 1.00 0.00 H new ATOM 0 HA TRP A 75 5.145 -3.118 -0.877 1.00 0.00 H new ATOM 0 HB2 TRP A 75 7.352 -4.471 0.728 1.00 0.00 H new ATOM 0 HB3 TRP A 75 7.665 -3.597 -0.759 1.00 0.00 H new ATOM 0 HD1 TRP A 75 5.080 -2.025 1.610 1.00 0.00 H new ATOM 0 HE1 TRP A 75 6.064 0.098 2.695 1.00 0.00 H new ATOM 0 HE3 TRP A 75 9.945 -2.551 0.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 75 8.570 1.336 2.875 1.00 0.00 H new ATOM 0 HZ3 TRP A 75 11.582 -0.844 0.764 1.00 0.00 H new ATOM 0 HH2 TRP A 75 10.900 1.073 2.148 1.00 0.00 H new ATOM 1109 N LYS A 76 5.194 -6.323 -1.080 1.00 0.00 N ATOM 1110 CA LYS A 76 5.189 -7.479 -1.993 1.00 0.00 C ATOM 1111 C LYS A 76 3.917 -7.508 -2.858 1.00 0.00 C ATOM 1112 O LYS A 76 3.952 -7.972 -4.003 1.00 0.00 O ATOM 1113 CB LYS A 76 5.345 -8.813 -1.226 1.00 0.00 C ATOM 1114 CG LYS A 76 4.541 -8.922 0.069 1.00 0.00 C ATOM 1115 CD LYS A 76 4.632 -10.318 0.667 1.00 0.00 C ATOM 1116 CE LYS A 76 3.911 -10.403 2.004 1.00 0.00 C ATOM 1117 NZ LYS A 76 4.446 -11.502 2.855 1.00 0.00 N1+ ATOM 0 H LYS A 76 4.819 -6.523 -0.153 1.00 0.00 H new ATOM 0 HA LYS A 76 6.049 -7.364 -2.652 1.00 0.00 H new ATOM 0 HB2 LYS A 76 5.051 -9.629 -1.886 1.00 0.00 H new ATOM 0 HB3 LYS A 76 6.400 -8.957 -0.992 1.00 0.00 H new ATOM 0 HG2 LYS A 76 4.909 -8.192 0.790 1.00 0.00 H new ATOM 0 HG3 LYS A 76 3.497 -8.677 -0.128 1.00 0.00 H new ATOM 0 HD2 LYS A 76 4.201 -11.040 -0.026 1.00 0.00 H new ATOM 0 HD3 LYS A 76 5.679 -10.590 0.800 1.00 0.00 H new ATOM 0 HE2 LYS A 76 4.011 -9.454 2.531 1.00 0.00 H new ATOM 0 HE3 LYS A 76 2.846 -10.562 1.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 3.928 -11.526 3.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 4.328 -12.411 2.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 5.456 -11.337 3.040 1.00 0.00 H new ATOM 1131 N ASP A 77 2.803 -7.011 -2.299 1.00 0.00 N ATOM 1132 CA ASP A 77 1.516 -6.960 -3.008 1.00 0.00 C ATOM 1133 C ASP A 77 1.325 -5.623 -3.734 1.00 0.00 C ATOM 1134 O ASP A 77 0.281 -5.388 -4.354 1.00 0.00 O ATOM 1135 CB ASP A 77 0.364 -7.179 -2.023 1.00 0.00 C ATOM 1136 CG ASP A 77 -0.152 -8.604 -2.041 1.00 0.00 C ATOM 1137 OD1 ASP A 77 0.539 -9.494 -1.501 1.00 0.00 O1- ATOM 1138 OD2 ASP A 77 -1.247 -8.833 -2.597 1.00 0.00 O ATOM 0 H ASP A 77 2.769 -6.636 -1.351 1.00 0.00 H new ATOM 0 HA ASP A 77 1.518 -7.755 -3.754 1.00 0.00 H new ATOM 0 HB2 ASP A 77 0.699 -6.930 -1.016 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -0.452 -6.498 -2.265 1.00 0.00 H new ATOM 1143 N ILE A 78 2.345 -4.763 -3.667 1.00 0.00 N ATOM 1144 CA ILE A 78 2.290 -3.442 -4.290 1.00 0.00 C ATOM 1145 C ILE A 78 3.064 -3.411 -5.614 1.00 0.00 C ATOM 1146 O ILE A 78 4.161 -3.964 -5.724 1.00 0.00 O ATOM 1147 CB ILE A 78 2.813 -2.345 -3.314 1.00 0.00 C ATOM 1148 CG1 ILE A 78 1.842 -2.213 -2.126 1.00 0.00 C ATOM 1149 CG2 ILE A 78 2.980 -0.995 -4.021 1.00 0.00 C ATOM 1150 CD1 ILE A 78 2.438 -1.579 -0.891 1.00 0.00 C ATOM 0 H ILE A 78 3.222 -4.961 -3.185 1.00 0.00 H new ATOM 0 HA ILE A 78 1.245 -3.228 -4.515 1.00 0.00 H new ATOM 0 HB ILE A 78 3.796 -2.646 -2.952 1.00 0.00 H new ATOM 0 HG12 ILE A 78 0.981 -1.623 -2.441 1.00 0.00 H new ATOM 0 HG13 ILE A 78 1.471 -3.204 -1.866 1.00 0.00 H new ATOM 0 HG21 ILE A 78 3.346 -0.255 -3.310 1.00 0.00 H new ATOM 0 HG22 ILE A 78 3.694 -1.098 -4.838 1.00 0.00 H new ATOM 0 HG23 ILE A 78 2.018 -0.671 -4.419 1.00 0.00 H new ATOM 0 HD11 ILE A 78 1.682 -1.528 -0.107 1.00 0.00 H new ATOM 0 HD12 ILE A 78 3.280 -2.178 -0.544 1.00 0.00 H new ATOM 0 HD13 ILE A 78 2.783 -0.573 -1.129 1.00 0.00 H new ATOM 1162 N SER A 79 2.457 -2.748 -6.604 1.00 0.00 N ATOM 1163 CA SER A 79 3.041 -2.581 -7.932 1.00 0.00 C ATOM 1164 C SER A 79 2.957 -1.100 -8.340 1.00 0.00 C ATOM 1165 O SER A 79 1.866 -0.617 -8.646 1.00 0.00 O ATOM 1166 CB SER A 79 2.310 -3.458 -8.958 1.00 0.00 C ATOM 1167 OG SER A 79 3.219 -4.026 -9.886 1.00 0.00 O ATOM 0 H SER A 79 1.541 -2.311 -6.502 1.00 0.00 H new ATOM 0 HA SER A 79 4.085 -2.892 -7.905 1.00 0.00 H new ATOM 0 HB2 SER A 79 1.769 -4.251 -8.442 1.00 0.00 H new ATOM 0 HB3 SER A 79 1.569 -2.860 -9.489 1.00 0.00 H new ATOM 0 HG SER A 79 2.728 -4.581 -10.527 1.00 0.00 H new ATOM 1173 N PRO A 80 4.093 -0.331 -8.337 1.00 0.00 N ATOM 1174 CA PRO A 80 4.077 1.104 -8.709 1.00 0.00 C ATOM 1175 C PRO A 80 3.410 1.371 -10.066 1.00 0.00 C ATOM 1176 O PRO A 80 3.828 0.831 -11.097 1.00 0.00 O ATOM 1177 CB PRO A 80 5.561 1.481 -8.746 1.00 0.00 C ATOM 1178 CG PRO A 80 6.213 0.524 -7.811 1.00 0.00 C ATOM 1179 CD PRO A 80 5.461 -0.771 -7.961 1.00 0.00 C ATOM 0 HA PRO A 80 3.491 1.693 -8.003 1.00 0.00 H new ATOM 0 HB2 PRO A 80 5.968 1.391 -9.753 1.00 0.00 H new ATOM 0 HB3 PRO A 80 5.716 2.513 -8.430 1.00 0.00 H new ATOM 0 HG2 PRO A 80 7.267 0.395 -8.056 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.166 0.887 -6.784 1.00 0.00 H new ATOM 0 HD2 PRO A 80 5.904 -1.407 -8.728 1.00 0.00 H new ATOM 0 HD3 PRO A 80 5.458 -1.344 -7.034 1.00 0.00 H new ATOM 1187 N ALA A 81 2.361 2.203 -10.036 1.00 0.00 N ATOM 1188 CA ALA A 81 1.599 2.568 -11.230 1.00 0.00 C ATOM 1189 C ALA A 81 2.277 3.706 -12.002 1.00 0.00 C ATOM 1190 O ALA A 81 2.121 4.887 -11.664 1.00 0.00 O ATOM 1191 CB ALA A 81 0.176 2.957 -10.839 1.00 0.00 C ATOM 0 H ALA A 81 2.019 2.641 -9.181 1.00 0.00 H new ATOM 0 HA ALA A 81 1.563 1.701 -11.890 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -0.386 3.228 -11.733 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -0.309 2.114 -10.347 1.00 0.00 H new ATOM 0 HB3 ALA A 81 0.205 3.807 -10.158 1.00 0.00 H new