USER MOD reduce.3.24.130724 H: found=0, std=0, add=574, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 576 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 103 THR OG1 : rot 180:sc= 0.987 USER MOD Set 1.2: A 106 GLN :FLIP amide:sc= -2.69! F(o=-2.9,f=-1.7!) USER MOD Set 2.1: A 34 TYR OH : rot -147:sc= 0.00112 USER MOD Set 2.2: A 38 LYS NZ :NH3+ 164:sc= -0.0335 (180deg=-0.258) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.09) USER MOD Single : A 47 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot -150:sc= 0.0236 USER MOD Single : A 70 LYS NZ :NH3+ -149:sc= -0.0908 (180deg=-0.868) USER MOD Single : A 74 LYS NZ :NH3+ -119:sc= -0.0779 (180deg=-3.28!) USER MOD Single : A 78 GLN : amide:sc= -1.04 K(o=-1,f=-6.1!) USER MOD Single : A 80 HIS : no HD1:sc= -0.663 X(o=-0.66,f=-0.25) USER MOD Single : A 84 ASN : amide:sc= 0.53 K(o=0.53,f=-0.14) USER MOD Single : A 86 CYS SG : rot -160:sc= -0.395 USER MOD Single : A 93 HIS : no HD1:sc= -0.215 X(o=-0.22,f=0.029) USER MOD Single : A 95 HIS : no HD1:sc= -0.329 K(o=-0.33,f=-1.5) USER MOD Single : A 99 GLN :FLIP amide:sc= -2.68 F(o=-5.5!,f=-2.7) USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 101 THR OG1 : rot -110:sc= -0.113 USER MOD Single : A 108 THR OG1 : rot 109:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 427 N SER A 31 -10.472 7.684 -3.701 1.00 0.00 N ATOM 428 CA SER A 31 -11.737 7.112 -3.255 1.00 0.00 C ATOM 429 C SER A 31 -11.505 5.830 -2.461 1.00 0.00 C ATOM 430 O SER A 31 -10.474 5.175 -2.610 1.00 0.00 O ATOM 431 CB SER A 31 -12.641 6.825 -4.455 1.00 0.00 C ATOM 432 OG SER A 31 -13.469 7.938 -4.748 1.00 0.00 O ATOM 0 HA SER A 31 -12.226 7.837 -2.605 1.00 0.00 H new ATOM 0 HB2 SER A 31 -12.030 6.583 -5.325 1.00 0.00 H new ATOM 0 HB3 SER A 31 -13.260 5.952 -4.248 1.00 0.00 H new ATOM 0 HG SER A 31 -14.036 7.730 -5.520 1.00 0.00 H new ATOM 438 N ALA A 32 -12.469 5.481 -1.617 1.00 0.00 N ATOM 439 CA ALA A 32 -12.369 4.278 -0.799 1.00 0.00 C ATOM 440 C ALA A 32 -12.271 3.029 -1.669 1.00 0.00 C ATOM 441 O ALA A 32 -11.460 2.141 -1.407 1.00 0.00 O ATOM 442 CB ALA A 32 -13.564 4.178 0.138 1.00 0.00 C ATOM 0 H ALA A 32 -13.328 6.014 -1.481 1.00 0.00 H new ATOM 0 HA ALA A 32 -11.458 4.347 -0.204 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -13.477 3.276 0.743 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -13.589 5.051 0.790 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.483 4.136 -0.447 1.00 0.00 H new ATOM 448 N ASP A 33 -13.102 2.969 -2.705 1.00 0.00 N ATOM 449 CA ASP A 33 -13.109 1.830 -3.614 1.00 0.00 C ATOM 450 C ASP A 33 -11.800 1.747 -4.392 1.00 0.00 C ATOM 451 O ASP A 33 -11.343 0.659 -4.746 1.00 0.00 O ATOM 452 CB ASP A 33 -14.290 1.931 -4.582 1.00 0.00 C ATOM 453 CG ASP A 33 -15.434 1.014 -4.197 1.00 0.00 C ATOM 454 OD1 ASP A 33 -15.291 -0.215 -4.365 1.00 0.00 O ATOM 455 OD2 ASP A 33 -16.473 1.524 -3.728 1.00 0.00 O ATOM 0 H ASP A 33 -13.779 3.696 -2.935 1.00 0.00 H new ATOM 0 HA ASP A 33 -13.214 0.922 -3.020 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -14.647 2.961 -4.609 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -13.953 1.684 -5.589 1.00 0.00 H new ATOM 460 N TYR A 34 -11.200 2.903 -4.654 1.00 0.00 N ATOM 461 CA TYR A 34 -9.942 2.962 -5.391 1.00 0.00 C ATOM 462 C TYR A 34 -8.835 2.233 -4.636 1.00 0.00 C ATOM 463 O TYR A 34 -8.144 1.383 -5.196 1.00 0.00 O ATOM 464 CB TYR A 34 -9.538 4.416 -5.635 1.00 0.00 C ATOM 465 CG TYR A 34 -8.260 4.565 -6.430 1.00 0.00 C ATOM 466 CD1 TYR A 34 -8.054 3.835 -7.594 1.00 0.00 C ATOM 467 CD2 TYR A 34 -7.259 5.436 -6.016 1.00 0.00 C ATOM 468 CE1 TYR A 34 -6.889 3.968 -8.323 1.00 0.00 C ATOM 469 CE2 TYR A 34 -6.090 5.574 -6.740 1.00 0.00 C ATOM 470 CZ TYR A 34 -5.910 4.839 -7.893 1.00 0.00 C ATOM 471 OH TYR A 34 -4.747 4.974 -8.616 1.00 0.00 O ATOM 0 H TYR A 34 -11.564 3.812 -4.367 1.00 0.00 H new ATOM 0 HA TYR A 34 -10.088 2.467 -6.351 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.345 4.925 -6.162 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -9.419 4.917 -4.674 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -8.818 3.152 -7.934 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -7.397 6.014 -5.114 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.745 3.393 -9.226 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -5.321 6.254 -6.405 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.001 5.151 -8.006 1.00 0.00 H new ATOM 481 N LEU A 35 -8.673 2.573 -3.361 1.00 0.00 N ATOM 482 CA LEU A 35 -7.651 1.951 -2.528 1.00 0.00 C ATOM 483 C LEU A 35 -7.985 0.488 -2.256 1.00 0.00 C ATOM 484 O LEU A 35 -7.093 -0.346 -2.104 1.00 0.00 O ATOM 485 CB LEU A 35 -7.510 2.709 -1.207 1.00 0.00 C ATOM 486 CG LEU A 35 -7.255 4.210 -1.345 1.00 0.00 C ATOM 487 CD1 LEU A 35 -7.332 4.892 0.012 1.00 0.00 C ATOM 488 CD2 LEU A 35 -5.903 4.462 -1.995 1.00 0.00 C ATOM 0 H LEU A 35 -9.237 3.276 -2.883 1.00 0.00 H new ATOM 0 HA LEU A 35 -6.704 1.993 -3.066 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -8.419 2.563 -0.623 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -6.691 2.268 -0.638 1.00 0.00 H new ATOM 0 HG LEU A 35 -8.029 4.634 -1.985 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -7.148 5.960 -0.106 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -8.323 4.740 0.440 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -6.581 4.466 0.677 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.737 5.536 -2.086 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.117 4.024 -1.380 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -5.885 4.007 -2.985 1.00 0.00 H new ATOM 500 N ARG A 36 -9.277 0.183 -2.197 1.00 0.00 N ATOM 501 CA ARG A 36 -9.730 -1.180 -1.944 1.00 0.00 C ATOM 502 C ARG A 36 -9.528 -2.059 -3.174 1.00 0.00 C ATOM 503 O ARG A 36 -8.947 -3.141 -3.089 1.00 0.00 O ATOM 504 CB ARG A 36 -11.205 -1.182 -1.538 1.00 0.00 C ATOM 505 CG ARG A 36 -11.620 -2.422 -0.761 1.00 0.00 C ATOM 506 CD ARG A 36 -13.094 -2.734 -0.958 1.00 0.00 C ATOM 507 NE ARG A 36 -13.343 -3.427 -2.220 1.00 0.00 N ATOM 508 CZ ARG A 36 -14.535 -3.887 -2.591 1.00 0.00 C ATOM 509 NH1 ARG A 36 -15.590 -3.732 -1.800 1.00 0.00 N ATOM 510 NH2 ARG A 36 -14.674 -4.506 -3.756 1.00 0.00 N ATOM 0 H ARG A 36 -10.029 0.861 -2.321 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.134 -1.588 -1.127 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -11.408 -0.299 -0.932 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.820 -1.102 -2.434 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -11.020 -3.273 -1.084 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.417 -2.273 0.300 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -13.448 -3.349 -0.131 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -13.667 -1.807 -0.934 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.556 -3.566 -2.854 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -15.489 -3.258 -0.902 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -16.501 -4.087 -2.090 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -13.867 -4.629 -4.367 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.588 -4.859 -4.040 1.00 0.00 H new ATOM 524 N GLU A 37 -10.012 -1.586 -4.319 1.00 0.00 N ATOM 525 CA GLU A 37 -9.884 -2.329 -5.568 1.00 0.00 C ATOM 526 C GLU A 37 -8.418 -2.563 -5.914 1.00 0.00 C ATOM 527 O GLU A 37 -8.041 -3.645 -6.364 1.00 0.00 O ATOM 528 CB GLU A 37 -10.575 -1.575 -6.705 1.00 0.00 C ATOM 529 CG GLU A 37 -12.092 -1.633 -6.641 1.00 0.00 C ATOM 530 CD GLU A 37 -12.681 -2.623 -7.626 1.00 0.00 C ATOM 531 OE1 GLU A 37 -12.328 -2.552 -8.822 1.00 0.00 O ATOM 532 OE2 GLU A 37 -13.496 -3.471 -7.203 1.00 0.00 O ATOM 0 H GLU A 37 -10.496 -0.692 -4.407 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.366 -3.298 -5.437 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.259 -0.532 -6.683 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.244 -1.989 -7.658 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -12.399 -1.905 -5.631 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -12.498 -0.642 -6.841 1.00 0.00 H new ATOM 539 N LYS A 38 -7.594 -1.542 -5.701 1.00 0.00 N ATOM 540 CA LYS A 38 -6.167 -1.638 -5.991 1.00 0.00 C ATOM 541 C LYS A 38 -5.518 -2.745 -5.168 1.00 0.00 C ATOM 542 O LYS A 38 -4.852 -3.626 -5.712 1.00 0.00 O ATOM 543 CB LYS A 38 -5.478 -0.303 -5.706 1.00 0.00 C ATOM 544 CG LYS A 38 -4.266 -0.044 -6.587 1.00 0.00 C ATOM 545 CD LYS A 38 -3.777 1.389 -6.454 1.00 0.00 C ATOM 546 CE LYS A 38 -2.624 1.675 -7.404 1.00 0.00 C ATOM 547 NZ LYS A 38 -3.042 1.572 -8.829 1.00 0.00 N ATOM 0 H LYS A 38 -7.889 -0.639 -5.329 1.00 0.00 H new ATOM 0 HA LYS A 38 -6.051 -1.881 -7.047 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.197 0.504 -5.845 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.169 -0.279 -4.661 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -3.464 -0.730 -6.315 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -4.521 -0.248 -7.627 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -4.598 2.075 -6.660 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.458 1.572 -5.428 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -2.234 2.674 -7.211 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.812 0.973 -7.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -2.329 2.027 -9.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.131 0.570 -9.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.958 2.047 -8.957 1.00 0.00 H new ATOM 561 N LEU A 39 -5.715 -2.694 -3.855 1.00 0.00 N ATOM 562 CA LEU A 39 -5.148 -3.693 -2.957 1.00 0.00 C ATOM 563 C LEU A 39 -5.703 -5.080 -3.267 1.00 0.00 C ATOM 564 O LEU A 39 -4.964 -6.065 -3.285 1.00 0.00 O ATOM 565 CB LEU A 39 -5.444 -3.326 -1.501 1.00 0.00 C ATOM 566 CG LEU A 39 -4.654 -2.133 -0.961 1.00 0.00 C ATOM 567 CD1 LEU A 39 -5.332 -1.561 0.274 1.00 0.00 C ATOM 568 CD2 LEU A 39 -3.223 -2.542 -0.645 1.00 0.00 C ATOM 0 H LEU A 39 -6.263 -1.971 -3.389 1.00 0.00 H new ATOM 0 HA LEU A 39 -4.069 -3.711 -3.108 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.508 -3.111 -1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.237 -4.193 -0.874 1.00 0.00 H new ATOM 0 HG LEU A 39 -4.629 -1.359 -1.728 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.757 -0.713 0.645 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -6.339 -1.232 0.017 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.387 -2.328 1.047 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -2.675 -1.681 -0.262 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -3.228 -3.333 0.105 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.740 -2.906 -1.552 1.00 0.00 H new ATOM 580 N ARG A 40 -7.007 -5.150 -3.510 1.00 0.00 N ATOM 581 CA ARG A 40 -7.661 -6.416 -3.820 1.00 0.00 C ATOM 582 C ARG A 40 -7.072 -7.045 -5.068 1.00 0.00 C ATOM 583 O ARG A 40 -6.777 -8.239 -5.094 1.00 0.00 O ATOM 584 CB ARG A 40 -9.166 -6.208 -3.997 1.00 0.00 C ATOM 585 CG ARG A 40 -9.974 -7.491 -3.888 1.00 0.00 C ATOM 586 CD ARG A 40 -11.434 -7.262 -4.240 1.00 0.00 C ATOM 587 NE ARG A 40 -11.718 -7.579 -5.638 1.00 0.00 N ATOM 588 CZ ARG A 40 -12.897 -7.374 -6.221 1.00 0.00 C ATOM 589 NH1 ARG A 40 -13.904 -6.852 -5.532 1.00 0.00 N ATOM 590 NH2 ARG A 40 -13.069 -7.691 -7.497 1.00 0.00 N ATOM 0 H ARG A 40 -7.632 -4.344 -3.498 1.00 0.00 H new ATOM 0 HA ARG A 40 -7.492 -7.095 -2.984 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -9.518 -5.502 -3.245 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -9.350 -5.754 -4.971 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -9.553 -8.245 -4.553 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -9.901 -7.883 -2.874 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -12.063 -7.875 -3.595 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -11.695 -6.222 -4.044 1.00 0.00 H new ATOM 0 HE ARG A 40 -10.968 -7.981 -6.201 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -13.777 -6.606 -4.550 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -14.805 -6.697 -5.984 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -12.298 -8.092 -8.031 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -13.972 -7.534 -7.944 1.00 0.00 H new ATOM 604 N GLN A 41 -6.907 -6.241 -6.104 1.00 0.00 N ATOM 605 CA GLN A 41 -6.355 -6.734 -7.353 1.00 0.00 C ATOM 606 C GLN A 41 -4.848 -6.945 -7.241 1.00 0.00 C ATOM 607 O GLN A 41 -4.325 -7.982 -7.650 1.00 0.00 O ATOM 608 CB GLN A 41 -6.670 -5.770 -8.497 1.00 0.00 C ATOM 609 CG GLN A 41 -8.155 -5.503 -8.678 1.00 0.00 C ATOM 610 CD GLN A 41 -8.742 -6.251 -9.859 1.00 0.00 C ATOM 611 OE1 GLN A 41 -8.404 -7.409 -10.106 1.00 0.00 O ATOM 612 NE2 GLN A 41 -9.627 -5.590 -10.598 1.00 0.00 N ATOM 0 H GLN A 41 -7.146 -5.249 -6.105 1.00 0.00 H new ATOM 0 HA GLN A 41 -6.819 -7.696 -7.568 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -6.159 -4.824 -8.315 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -6.267 -6.177 -9.425 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -8.685 -5.791 -7.770 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -8.314 -4.433 -8.815 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -9.878 -4.631 -10.357 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -10.055 -6.041 -11.406 1.00 0.00 H new ATOM 621 N ASP A 42 -4.157 -5.956 -6.684 1.00 0.00 N ATOM 622 CA ASP A 42 -2.709 -6.034 -6.519 1.00 0.00 C ATOM 623 C ASP A 42 -2.322 -7.234 -5.660 1.00 0.00 C ATOM 624 O ASP A 42 -1.441 -8.013 -6.025 1.00 0.00 O ATOM 625 CB ASP A 42 -2.177 -4.747 -5.887 1.00 0.00 C ATOM 626 CG ASP A 42 -0.694 -4.552 -6.135 1.00 0.00 C ATOM 627 OD1 ASP A 42 0.112 -5.289 -5.527 1.00 0.00 O ATOM 628 OD2 ASP A 42 -0.337 -3.664 -6.938 1.00 0.00 O ATOM 0 H ASP A 42 -4.575 -5.092 -6.339 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.263 -6.158 -7.506 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -2.725 -3.895 -6.289 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.363 -4.769 -4.813 1.00 0.00 H new ATOM 633 N LEU A 43 -2.987 -7.377 -4.518 1.00 0.00 N ATOM 634 CA LEU A 43 -2.712 -8.482 -3.607 1.00 0.00 C ATOM 635 C LEU A 43 -3.467 -9.740 -4.028 1.00 0.00 C ATOM 636 O LEU A 43 -3.058 -10.855 -3.706 1.00 0.00 O ATOM 637 CB LEU A 43 -3.097 -8.098 -2.177 1.00 0.00 C ATOM 638 CG LEU A 43 -2.297 -6.938 -1.580 1.00 0.00 C ATOM 639 CD1 LEU A 43 -3.113 -6.218 -0.519 1.00 0.00 C ATOM 640 CD2 LEU A 43 -0.985 -7.442 -0.997 1.00 0.00 C ATOM 0 H LEU A 43 -3.720 -6.742 -4.202 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.643 -8.693 -3.646 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.155 -7.837 -2.160 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.974 -8.972 -1.537 1.00 0.00 H new ATOM 0 HG LEU A 43 -2.070 -6.229 -2.376 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.528 -5.396 -0.106 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -4.026 -5.825 -0.967 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.371 -6.916 0.277 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.428 -6.605 -0.577 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.191 -8.171 -0.213 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.394 -7.912 -1.783 1.00 0.00 H new ATOM 652 N GLU A 44 -4.571 -9.554 -4.747 1.00 0.00 N ATOM 653 CA GLU A 44 -5.381 -10.676 -5.209 1.00 0.00 C ATOM 654 C GLU A 44 -5.996 -11.424 -4.030 1.00 0.00 C ATOM 655 O GLU A 44 -5.944 -12.653 -3.964 1.00 0.00 O ATOM 656 CB GLU A 44 -4.535 -11.632 -6.054 1.00 0.00 C ATOM 657 CG GLU A 44 -3.804 -10.948 -7.198 1.00 0.00 C ATOM 658 CD GLU A 44 -3.011 -11.922 -8.048 1.00 0.00 C ATOM 659 OE1 GLU A 44 -1.949 -12.387 -7.584 1.00 0.00 O ATOM 660 OE2 GLU A 44 -3.453 -12.220 -9.178 1.00 0.00 O ATOM 0 H GLU A 44 -4.924 -8.637 -5.022 1.00 0.00 H new ATOM 0 HA GLU A 44 -6.188 -10.280 -5.825 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -3.806 -12.124 -5.410 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.179 -12.412 -6.460 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.527 -10.428 -7.827 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -3.131 -10.192 -6.794 1.00 0.00 H new ATOM 667 N ALA A 45 -6.578 -10.674 -3.101 1.00 0.00 N ATOM 668 CA ALA A 45 -7.202 -11.264 -1.923 1.00 0.00 C ATOM 669 C ALA A 45 -8.573 -11.840 -2.260 1.00 0.00 C ATOM 670 O ALA A 45 -8.991 -11.842 -3.418 1.00 0.00 O ATOM 671 CB ALA A 45 -7.320 -10.228 -0.815 1.00 0.00 C ATOM 0 H ALA A 45 -6.631 -9.656 -3.141 1.00 0.00 H new ATOM 0 HA ALA A 45 -6.569 -12.081 -1.576 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -7.788 -10.682 0.059 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -6.327 -9.866 -0.548 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -7.930 -9.393 -1.161 1.00 0.00 H new ATOM 677 N GLU A 46 -9.272 -12.328 -1.239 1.00 0.00 N ATOM 678 CA GLU A 46 -10.597 -12.907 -1.425 1.00 0.00 C ATOM 679 C GLU A 46 -11.685 -11.880 -1.133 1.00 0.00 C ATOM 680 O GLU A 46 -12.567 -11.644 -1.958 1.00 0.00 O ATOM 681 CB GLU A 46 -10.775 -14.128 -0.520 1.00 0.00 C ATOM 682 CG GLU A 46 -9.950 -15.329 -0.951 1.00 0.00 C ATOM 683 CD GLU A 46 -10.742 -16.306 -1.798 1.00 0.00 C ATOM 684 OE1 GLU A 46 -11.878 -16.645 -1.408 1.00 0.00 O ATOM 685 OE2 GLU A 46 -10.225 -16.732 -2.852 1.00 0.00 O ATOM 0 H GLU A 46 -8.942 -12.334 -0.274 1.00 0.00 H new ATOM 0 HA GLU A 46 -10.687 -13.219 -2.466 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -10.502 -13.857 0.500 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -11.828 -14.408 -0.504 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -9.082 -14.986 -1.514 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -9.573 -15.843 -0.067 1.00 0.00 H new ATOM 692 N HIS A 47 -11.617 -11.272 0.047 1.00 0.00 N ATOM 693 CA HIS A 47 -12.597 -10.269 0.448 1.00 0.00 C ATOM 694 C HIS A 47 -11.914 -9.064 1.083 1.00 0.00 C ATOM 695 O HIS A 47 -11.051 -9.211 1.949 1.00 0.00 O ATOM 696 CB HIS A 47 -13.603 -10.875 1.429 1.00 0.00 C ATOM 697 CG HIS A 47 -14.693 -11.657 0.762 1.00 0.00 C ATOM 698 ND1 HIS A 47 -15.734 -11.065 0.078 1.00 0.00 N ATOM 699 CD2 HIS A 47 -14.900 -12.992 0.676 1.00 0.00 C ATOM 700 CE1 HIS A 47 -16.535 -12.002 -0.398 1.00 0.00 C ATOM 701 NE2 HIS A 47 -16.050 -13.180 -0.050 1.00 0.00 N ATOM 0 H HIS A 47 -10.894 -11.456 0.742 1.00 0.00 H new ATOM 0 HA HIS A 47 -13.125 -9.935 -0.445 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -13.073 -11.526 2.124 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -14.050 -10.075 2.019 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -14.276 -13.765 1.100 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -17.433 -11.833 -0.974 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -16.463 -14.083 -0.283 1.00 0.00 H new ATOM 710 N VAL A 48 -12.305 -7.871 0.647 1.00 0.00 N ATOM 711 CA VAL A 48 -11.731 -6.638 1.173 1.00 0.00 C ATOM 712 C VAL A 48 -12.821 -5.663 1.601 1.00 0.00 C ATOM 713 O VAL A 48 -13.930 -5.681 1.066 1.00 0.00 O ATOM 714 CB VAL A 48 -10.824 -5.952 0.134 1.00 0.00 C ATOM 715 CG1 VAL A 48 -9.546 -6.751 -0.069 1.00 0.00 C ATOM 716 CG2 VAL A 48 -11.564 -5.771 -1.183 1.00 0.00 C ATOM 0 H VAL A 48 -13.017 -7.732 -0.070 1.00 0.00 H new ATOM 0 HA VAL A 48 -11.132 -6.914 2.041 1.00 0.00 H new ATOM 0 HB VAL A 48 -10.552 -4.966 0.510 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -8.918 -6.251 -0.806 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -9.008 -6.824 0.876 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -9.795 -7.752 -0.423 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -10.908 -5.285 -1.905 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -11.867 -6.745 -1.567 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -12.447 -5.153 -1.022 1.00 0.00 H new ATOM 726 N GLU A 49 -12.499 -4.810 2.568 1.00 0.00 N ATOM 727 CA GLU A 49 -13.451 -3.825 3.068 1.00 0.00 C ATOM 728 C GLU A 49 -12.764 -2.492 3.341 1.00 0.00 C ATOM 729 O GLU A 49 -11.779 -2.428 4.078 1.00 0.00 O ATOM 730 CB GLU A 49 -14.123 -4.337 4.344 1.00 0.00 C ATOM 731 CG GLU A 49 -15.043 -5.524 4.115 1.00 0.00 C ATOM 732 CD GLU A 49 -15.923 -5.819 5.313 1.00 0.00 C ATOM 733 OE1 GLU A 49 -17.015 -5.222 5.409 1.00 0.00 O ATOM 734 OE2 GLU A 49 -15.520 -6.649 6.156 1.00 0.00 O ATOM 0 H GLU A 49 -11.586 -4.781 3.021 1.00 0.00 H new ATOM 0 HA GLU A 49 -14.211 -3.670 2.302 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -13.353 -4.619 5.062 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -14.696 -3.526 4.793 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -15.672 -5.329 3.246 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -14.443 -6.404 3.884 1.00 0.00 H new ATOM 741 N VAL A 50 -13.289 -1.428 2.742 1.00 0.00 N ATOM 742 CA VAL A 50 -12.725 -0.094 2.920 1.00 0.00 C ATOM 743 C VAL A 50 -13.698 0.818 3.661 1.00 0.00 C ATOM 744 O VAL A 50 -14.906 0.580 3.668 1.00 0.00 O ATOM 745 CB VAL A 50 -12.359 0.546 1.567 1.00 0.00 C ATOM 746 CG1 VAL A 50 -13.595 0.710 0.697 1.00 0.00 C ATOM 747 CG2 VAL A 50 -11.663 1.883 1.777 1.00 0.00 C ATOM 0 H VAL A 50 -14.104 -1.463 2.129 1.00 0.00 H new ATOM 0 HA VAL A 50 -11.818 -0.208 3.513 1.00 0.00 H new ATOM 0 HB VAL A 50 -11.668 -0.119 1.050 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.313 1.164 -0.253 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -14.043 -0.267 0.514 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -14.315 1.351 1.206 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -11.413 2.319 0.810 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -12.326 2.558 2.318 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.751 1.732 2.354 1.00 0.00 H new ATOM 757 N GLU A 51 -13.164 1.863 4.284 1.00 0.00 N ATOM 758 CA GLU A 51 -13.984 2.813 5.027 1.00 0.00 C ATOM 759 C GLU A 51 -13.527 4.243 4.772 1.00 0.00 C ATOM 760 O GLU A 51 -12.433 4.475 4.257 1.00 0.00 O ATOM 761 CB GLU A 51 -13.928 2.505 6.525 1.00 0.00 C ATOM 762 CG GLU A 51 -15.243 2.753 7.247 1.00 0.00 C ATOM 763 CD GLU A 51 -16.397 1.985 6.636 1.00 0.00 C ATOM 764 OE1 GLU A 51 -16.297 0.743 6.535 1.00 0.00 O ATOM 765 OE2 GLU A 51 -17.401 2.623 6.258 1.00 0.00 O ATOM 0 H GLU A 51 -12.166 2.074 4.289 1.00 0.00 H new ATOM 0 HA GLU A 51 -15.013 2.714 4.681 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -13.638 1.463 6.663 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -13.150 3.115 6.984 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -15.137 2.470 8.294 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -15.469 3.819 7.226 1.00 0.00 H new ATOM 772 N ASP A 52 -14.374 5.200 5.134 1.00 0.00 N ATOM 773 CA ASP A 52 -14.062 6.610 4.942 1.00 0.00 C ATOM 774 C ASP A 52 -14.734 7.465 6.013 1.00 0.00 C ATOM 775 O ASP A 52 -15.927 7.317 6.281 1.00 0.00 O ATOM 776 CB ASP A 52 -14.506 7.060 3.549 1.00 0.00 C ATOM 777 CG ASP A 52 -14.286 8.542 3.314 1.00 0.00 C ATOM 778 OD1 ASP A 52 -13.306 9.091 3.862 1.00 0.00 O ATOM 779 OD2 ASP A 52 -15.092 9.154 2.582 1.00 0.00 O ATOM 0 H ASP A 52 -15.283 5.024 5.562 1.00 0.00 H new ATOM 0 HA ASP A 52 -12.983 6.740 5.030 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -13.959 6.492 2.797 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -15.563 6.828 3.417 1.00 0.00 H new ATOM 904 N SER A 61 -9.034 10.501 6.490 1.00 0.00 N ATOM 905 CA SER A 61 -8.527 9.172 6.811 1.00 0.00 C ATOM 906 C SER A 61 -9.256 8.101 6.006 1.00 0.00 C ATOM 907 O SER A 61 -10.352 8.334 5.496 1.00 0.00 O ATOM 908 CB SER A 61 -8.679 8.893 8.307 1.00 0.00 C ATOM 909 OG SER A 61 -10.041 8.718 8.658 1.00 0.00 O ATOM 0 HA SER A 61 -7.470 9.141 6.548 1.00 0.00 H new ATOM 0 HB2 SER A 61 -8.114 7.999 8.573 1.00 0.00 H new ATOM 0 HB3 SER A 61 -8.256 9.719 8.879 1.00 0.00 H new ATOM 0 HG SER A 61 -10.111 8.539 9.619 1.00 0.00 H new ATOM 915 N PHE A 62 -8.641 6.929 5.896 1.00 0.00 N ATOM 916 CA PHE A 62 -9.231 5.822 5.152 1.00 0.00 C ATOM 917 C PHE A 62 -8.797 4.481 5.735 1.00 0.00 C ATOM 918 O PHE A 62 -7.611 4.252 5.976 1.00 0.00 O ATOM 919 CB PHE A 62 -8.834 5.902 3.677 1.00 0.00 C ATOM 920 CG PHE A 62 -9.565 6.970 2.916 1.00 0.00 C ATOM 921 CD1 PHE A 62 -10.882 6.785 2.526 1.00 0.00 C ATOM 922 CD2 PHE A 62 -8.935 8.161 2.590 1.00 0.00 C ATOM 923 CE1 PHE A 62 -11.556 7.766 1.825 1.00 0.00 C ATOM 924 CE2 PHE A 62 -9.605 9.146 1.889 1.00 0.00 C ATOM 925 CZ PHE A 62 -10.917 8.949 1.506 1.00 0.00 C ATOM 0 H PHE A 62 -7.734 6.721 6.313 1.00 0.00 H new ATOM 0 HA PHE A 62 -10.315 5.900 5.234 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -7.762 6.087 3.607 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -9.023 4.938 3.206 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -11.387 5.863 2.773 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -7.909 8.321 2.887 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -12.582 7.609 1.526 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -9.103 10.069 1.641 1.00 0.00 H new ATOM 0 HZ PHE A 62 -11.442 9.718 0.959 1.00 0.00 H new ATOM 935 N ARG A 63 -9.764 3.598 5.961 1.00 0.00 N ATOM 936 CA ARG A 63 -9.481 2.280 6.516 1.00 0.00 C ATOM 937 C ARG A 63 -9.531 1.211 5.429 1.00 0.00 C ATOM 938 O ARG A 63 -10.437 1.202 4.595 1.00 0.00 O ATOM 939 CB ARG A 63 -10.481 1.944 7.624 1.00 0.00 C ATOM 940 CG ARG A 63 -10.345 2.827 8.854 1.00 0.00 C ATOM 941 CD ARG A 63 -11.343 2.438 9.932 1.00 0.00 C ATOM 942 NE ARG A 63 -11.865 3.604 10.642 1.00 0.00 N ATOM 943 CZ ARG A 63 -12.979 3.591 11.370 1.00 0.00 C ATOM 944 NH1 ARG A 63 -13.691 2.477 11.487 1.00 0.00 N ATOM 945 NH2 ARG A 63 -13.383 4.695 11.983 1.00 0.00 N ATOM 0 H ARG A 63 -10.750 3.771 5.768 1.00 0.00 H new ATOM 0 HA ARG A 63 -8.476 2.299 6.937 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -11.493 2.038 7.230 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -10.349 0.903 7.918 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -9.332 2.749 9.249 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -10.498 3.869 8.574 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -12.169 1.889 9.480 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -10.864 1.765 10.643 1.00 0.00 H new ATOM 0 HE ARG A 63 -11.345 4.479 10.576 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -13.385 1.625 11.018 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -14.544 2.473 12.046 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -12.840 5.554 11.897 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -14.237 4.685 12.541 1.00 0.00 H new ATOM 959 N VAL A 64 -8.553 0.311 5.444 1.00 0.00 N ATOM 960 CA VAL A 64 -8.488 -0.762 4.459 1.00 0.00 C ATOM 961 C VAL A 64 -8.262 -2.113 5.130 1.00 0.00 C ATOM 962 O VAL A 64 -7.400 -2.250 5.998 1.00 0.00 O ATOM 963 CB VAL A 64 -7.364 -0.517 3.435 1.00 0.00 C ATOM 964 CG1 VAL A 64 -7.661 0.718 2.599 1.00 0.00 C ATOM 965 CG2 VAL A 64 -6.021 -0.384 4.138 1.00 0.00 C ATOM 0 H VAL A 64 -7.795 0.304 6.127 1.00 0.00 H new ATOM 0 HA VAL A 64 -9.447 -0.773 3.941 1.00 0.00 H new ATOM 0 HB VAL A 64 -7.315 -1.376 2.766 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -6.855 0.874 1.882 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -8.601 0.578 2.065 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -7.740 1.588 3.251 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -5.239 -0.211 3.399 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -6.055 0.455 4.833 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -5.805 -1.301 4.687 1.00 0.00 H new ATOM 975 N LEU A 65 -9.044 -3.107 4.722 1.00 0.00 N ATOM 976 CA LEU A 65 -8.930 -4.448 5.284 1.00 0.00 C ATOM 977 C LEU A 65 -8.863 -5.495 4.177 1.00 0.00 C ATOM 978 O LEU A 65 -9.596 -5.421 3.192 1.00 0.00 O ATOM 979 CB LEU A 65 -10.116 -4.738 6.208 1.00 0.00 C ATOM 980 CG LEU A 65 -9.976 -5.992 7.075 1.00 0.00 C ATOM 981 CD1 LEU A 65 -10.140 -7.248 6.232 1.00 0.00 C ATOM 982 CD2 LEU A 65 -8.633 -6.001 7.792 1.00 0.00 C ATOM 0 H LEU A 65 -9.763 -3.009 4.005 1.00 0.00 H new ATOM 0 HA LEU A 65 -8.008 -4.498 5.863 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -10.265 -3.879 6.862 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -11.015 -4.835 5.599 1.00 0.00 H new ATOM 0 HG LEU A 65 -10.766 -5.978 7.826 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -10.037 -8.128 6.867 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -11.126 -7.249 5.768 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -9.374 -7.268 5.457 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -8.553 -6.900 8.403 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -7.828 -5.989 7.057 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -8.555 -5.121 8.430 1.00 0.00 H new ATOM 994 N VAL A 66 -7.978 -6.473 4.348 1.00 0.00 N ATOM 995 CA VAL A 66 -7.815 -7.536 3.364 1.00 0.00 C ATOM 996 C VAL A 66 -7.817 -8.907 4.031 1.00 0.00 C ATOM 997 O VAL A 66 -7.166 -9.110 5.056 1.00 0.00 O ATOM 998 CB VAL A 66 -6.510 -7.368 2.564 1.00 0.00 C ATOM 999 CG1 VAL A 66 -6.465 -8.349 1.402 1.00 0.00 C ATOM 1000 CG2 VAL A 66 -6.366 -5.937 2.069 1.00 0.00 C ATOM 0 H VAL A 66 -7.364 -6.550 5.159 1.00 0.00 H new ATOM 0 HA VAL A 66 -8.661 -7.466 2.681 1.00 0.00 H new ATOM 0 HB VAL A 66 -5.671 -7.585 3.225 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -5.536 -8.215 0.849 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -6.516 -9.368 1.784 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -7.311 -8.167 0.739 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -5.438 -5.838 1.506 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -7.209 -5.688 1.425 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -6.347 -5.257 2.921 1.00 0.00 H new ATOM 1010 N VAL A 67 -8.551 -9.845 3.443 1.00 0.00 N ATOM 1011 CA VAL A 67 -8.637 -11.197 3.980 1.00 0.00 C ATOM 1012 C VAL A 67 -8.385 -12.237 2.893 1.00 0.00 C ATOM 1013 O VAL A 67 -9.079 -12.269 1.878 1.00 0.00 O ATOM 1014 CB VAL A 67 -10.016 -11.462 4.615 1.00 0.00 C ATOM 1015 CG1 VAL A 67 -10.025 -12.802 5.336 1.00 0.00 C ATOM 1016 CG2 VAL A 67 -10.390 -10.334 5.566 1.00 0.00 C ATOM 0 H VAL A 67 -9.095 -9.693 2.594 1.00 0.00 H new ATOM 0 HA VAL A 67 -7.868 -11.282 4.748 1.00 0.00 H new ATOM 0 HB VAL A 67 -10.761 -11.500 3.820 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -11.007 -12.971 5.778 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -9.805 -13.599 4.626 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -9.270 -12.797 6.122 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -11.367 -10.537 6.005 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -9.644 -10.263 6.357 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -10.428 -9.393 5.017 1.00 0.00 H new ATOM 1026 N SER A 68 -7.384 -13.085 3.113 1.00 0.00 N ATOM 1027 CA SER A 68 -7.040 -14.124 2.151 1.00 0.00 C ATOM 1028 C SER A 68 -5.940 -15.031 2.695 1.00 0.00 C ATOM 1029 O SER A 68 -5.463 -14.842 3.814 1.00 0.00 O ATOM 1030 CB SER A 68 -6.592 -13.497 0.829 1.00 0.00 C ATOM 1031 OG SER A 68 -6.770 -14.397 -0.250 1.00 0.00 O ATOM 0 H SER A 68 -6.799 -13.072 3.948 1.00 0.00 H new ATOM 0 HA SER A 68 -7.930 -14.729 1.976 1.00 0.00 H new ATOM 0 HB2 SER A 68 -7.161 -12.586 0.644 1.00 0.00 H new ATOM 0 HB3 SER A 68 -5.543 -13.209 0.897 1.00 0.00 H new ATOM 0 HG SER A 68 -6.096 -14.220 -0.939 1.00 0.00 H new ATOM 1037 N ALA A 69 -5.543 -16.014 1.895 1.00 0.00 N ATOM 1038 CA ALA A 69 -4.498 -16.952 2.293 1.00 0.00 C ATOM 1039 C ALA A 69 -3.149 -16.570 1.690 1.00 0.00 C ATOM 1040 O ALA A 69 -2.102 -17.011 2.162 1.00 0.00 O ATOM 1041 CB ALA A 69 -4.878 -18.367 1.884 1.00 0.00 C ATOM 0 H ALA A 69 -5.929 -16.183 0.966 1.00 0.00 H new ATOM 0 HA ALA A 69 -4.403 -16.909 3.378 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -4.090 -19.057 2.186 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -5.813 -18.648 2.370 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -5.004 -18.412 0.802 1.00 0.00 H new ATOM 1047 N LYS A 70 -3.177 -15.747 0.643 1.00 0.00 N ATOM 1048 CA LYS A 70 -1.953 -15.310 -0.019 1.00 0.00 C ATOM 1049 C LYS A 70 -0.991 -14.666 0.977 1.00 0.00 C ATOM 1050 O LYS A 70 0.226 -14.726 0.807 1.00 0.00 O ATOM 1051 CB LYS A 70 -2.280 -14.322 -1.140 1.00 0.00 C ATOM 1052 CG LYS A 70 -1.290 -14.361 -2.294 1.00 0.00 C ATOM 1053 CD LYS A 70 -0.746 -12.980 -2.613 1.00 0.00 C ATOM 1054 CE LYS A 70 -0.647 -12.753 -4.113 1.00 0.00 C ATOM 1055 NZ LYS A 70 -0.092 -13.941 -4.821 1.00 0.00 N ATOM 0 H LYS A 70 -4.034 -15.371 0.237 1.00 0.00 H new ATOM 0 HA LYS A 70 -1.469 -16.188 -0.446 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -3.278 -14.536 -1.521 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -2.305 -13.313 -0.728 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -0.465 -15.028 -2.044 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -1.777 -14.774 -3.178 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -1.393 -12.222 -2.171 1.00 0.00 H new ATOM 0 HD3 LYS A 70 0.239 -12.862 -2.160 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -1.635 -12.523 -4.511 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -0.015 -11.887 -4.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 0.437 -13.629 -5.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 0.545 -14.459 -4.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -0.870 -14.565 -5.115 1.00 0.00 H new ATOM 1069 N PHE A 71 -1.549 -14.051 2.016 1.00 0.00 N ATOM 1070 CA PHE A 71 -0.741 -13.395 3.039 1.00 0.00 C ATOM 1071 C PHE A 71 -0.091 -14.421 3.962 1.00 0.00 C ATOM 1072 O PHE A 71 0.999 -14.193 4.487 1.00 0.00 O ATOM 1073 CB PHE A 71 -1.603 -12.433 3.857 1.00 0.00 C ATOM 1074 CG PHE A 71 -1.889 -11.137 3.153 1.00 0.00 C ATOM 1075 CD1 PHE A 71 -0.952 -10.117 3.142 1.00 0.00 C ATOM 1076 CD2 PHE A 71 -3.097 -10.939 2.502 1.00 0.00 C ATOM 1077 CE1 PHE A 71 -1.212 -8.924 2.496 1.00 0.00 C ATOM 1078 CE2 PHE A 71 -3.362 -9.748 1.854 1.00 0.00 C ATOM 1079 CZ PHE A 71 -2.419 -8.739 1.851 1.00 0.00 C ATOM 0 H PHE A 71 -2.555 -13.993 2.171 1.00 0.00 H new ATOM 0 HA PHE A 71 0.047 -12.833 2.538 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -2.547 -12.921 4.100 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -1.101 -12.221 4.801 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -0.006 -10.256 3.645 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -3.839 -11.724 2.501 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -0.472 -8.137 2.495 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -4.306 -9.606 1.350 1.00 0.00 H new ATOM 0 HZ PHE A 71 -2.625 -7.807 1.345 1.00 0.00 H new ATOM 1089 N GLU A 72 -0.766 -15.550 4.157 1.00 0.00 N ATOM 1090 CA GLU A 72 -0.253 -16.609 5.018 1.00 0.00 C ATOM 1091 C GLU A 72 1.098 -17.113 4.517 1.00 0.00 C ATOM 1092 O GLU A 72 1.944 -17.534 5.303 1.00 0.00 O ATOM 1093 CB GLU A 72 -1.254 -17.764 5.085 1.00 0.00 C ATOM 1094 CG GLU A 72 -2.037 -17.814 6.386 1.00 0.00 C ATOM 1095 CD GLU A 72 -1.251 -18.446 7.517 1.00 0.00 C ATOM 1096 OE1 GLU A 72 -0.523 -17.712 8.218 1.00 0.00 O ATOM 1097 OE2 GLU A 72 -1.360 -19.677 7.702 1.00 0.00 O ATOM 0 H GLU A 72 -1.670 -15.754 3.730 1.00 0.00 H new ATOM 0 HA GLU A 72 -0.115 -16.199 6.018 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -1.953 -17.677 4.253 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -0.720 -18.705 4.956 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -2.326 -16.802 6.671 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -2.958 -18.376 6.230 1.00 0.00 H new ATOM 1104 N GLY A 73 1.291 -17.065 3.202 1.00 0.00 N ATOM 1105 CA GLY A 73 2.540 -17.518 2.621 1.00 0.00 C ATOM 1106 C GLY A 73 3.707 -16.618 2.976 1.00 0.00 C ATOM 1107 O GLY A 73 4.847 -17.073 3.068 1.00 0.00 O ATOM 0 H GLY A 73 0.605 -16.721 2.530 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.750 -18.531 2.964 1.00 0.00 H new ATOM 0 HA3 GLY A 73 2.437 -17.563 1.537 1.00 0.00 H new ATOM 1111 N LYS A 74 3.420 -15.335 3.178 1.00 0.00 N ATOM 1112 CA LYS A 74 4.453 -14.367 3.526 1.00 0.00 C ATOM 1113 C LYS A 74 4.380 -14.003 5.007 1.00 0.00 C ATOM 1114 O LYS A 74 3.321 -14.101 5.626 1.00 0.00 O ATOM 1115 CB LYS A 74 4.307 -13.107 2.671 1.00 0.00 C ATOM 1116 CG LYS A 74 4.144 -13.394 1.187 1.00 0.00 C ATOM 1117 CD LYS A 74 3.667 -12.165 0.430 1.00 0.00 C ATOM 1118 CE LYS A 74 2.598 -12.519 -0.591 1.00 0.00 C ATOM 1119 NZ LYS A 74 1.230 -12.475 -0.005 1.00 0.00 N ATOM 0 H LYS A 74 2.481 -14.943 3.107 1.00 0.00 H new ATOM 0 HA LYS A 74 5.424 -14.821 3.329 1.00 0.00 H new ATOM 0 HB2 LYS A 74 3.444 -12.539 3.020 1.00 0.00 H new ATOM 0 HB3 LYS A 74 5.184 -12.476 2.816 1.00 0.00 H new ATOM 0 HG2 LYS A 74 5.095 -13.730 0.774 1.00 0.00 H new ATOM 0 HG3 LYS A 74 3.431 -14.207 1.049 1.00 0.00 H new ATOM 0 HD2 LYS A 74 3.271 -11.434 1.134 1.00 0.00 H new ATOM 0 HD3 LYS A 74 4.512 -11.696 -0.074 1.00 0.00 H new ATOM 0 HE2 LYS A 74 2.655 -11.826 -1.431 1.00 0.00 H new ATOM 0 HE3 LYS A 74 2.791 -13.516 -0.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 0.794 -13.417 -0.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 1.289 -12.190 0.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 0.650 -11.787 -0.527 1.00 0.00 H new ATOM 1133 N PRO A 75 5.510 -13.576 5.597 1.00 0.00 N ATOM 1134 CA PRO A 75 5.567 -13.197 7.013 1.00 0.00 C ATOM 1135 C PRO A 75 4.676 -12.000 7.326 1.00 0.00 C ATOM 1136 O PRO A 75 4.295 -11.246 6.430 1.00 0.00 O ATOM 1137 CB PRO A 75 7.041 -12.839 7.237 1.00 0.00 C ATOM 1138 CG PRO A 75 7.578 -12.543 5.878 1.00 0.00 C ATOM 1139 CD PRO A 75 6.817 -13.428 4.934 1.00 0.00 C ATOM 0 HA PRO A 75 5.211 -13.998 7.660 1.00 0.00 H new ATOM 0 HB2 PRO A 75 7.142 -11.978 7.897 1.00 0.00 H new ATOM 0 HB3 PRO A 75 7.581 -13.663 7.704 1.00 0.00 H new ATOM 0 HG2 PRO A 75 7.441 -11.492 5.624 1.00 0.00 H new ATOM 0 HG3 PRO A 75 8.648 -12.746 5.828 1.00 0.00 H new ATOM 0 HD2 PRO A 75 6.720 -12.976 3.947 1.00 0.00 H new ATOM 0 HD3 PRO A 75 7.311 -14.390 4.796 1.00 0.00 H new ATOM 1147 N LEU A 76 4.345 -11.832 8.603 1.00 0.00 N ATOM 1148 CA LEU A 76 3.496 -10.727 9.036 1.00 0.00 C ATOM 1149 C LEU A 76 4.103 -9.383 8.645 1.00 0.00 C ATOM 1150 O LEU A 76 3.386 -8.448 8.288 1.00 0.00 O ATOM 1151 CB LEU A 76 3.286 -10.783 10.550 1.00 0.00 C ATOM 1152 CG LEU A 76 1.967 -10.187 11.044 1.00 0.00 C ATOM 1153 CD1 LEU A 76 1.474 -10.927 12.277 1.00 0.00 C ATOM 1154 CD2 LEU A 76 2.134 -8.704 11.341 1.00 0.00 C ATOM 0 H LEU A 76 4.652 -12.447 9.356 1.00 0.00 H new ATOM 0 HA LEU A 76 2.532 -10.827 8.536 1.00 0.00 H new ATOM 0 HB2 LEU A 76 3.339 -11.823 10.870 1.00 0.00 H new ATOM 0 HB3 LEU A 76 4.109 -10.258 11.035 1.00 0.00 H new ATOM 0 HG LEU A 76 1.221 -10.300 10.257 1.00 0.00 H new ATOM 0 HD11 LEU A 76 0.535 -10.488 12.613 1.00 0.00 H new ATOM 0 HD12 LEU A 76 1.317 -11.977 12.032 1.00 0.00 H new ATOM 0 HD13 LEU A 76 2.217 -10.847 13.071 1.00 0.00 H new ATOM 0 HD21 LEU A 76 1.187 -8.294 11.692 1.00 0.00 H new ATOM 0 HD22 LEU A 76 2.894 -8.570 12.111 1.00 0.00 H new ATOM 0 HD23 LEU A 76 2.441 -8.184 10.434 1.00 0.00 H new ATOM 1166 N LEU A 77 5.427 -9.293 8.716 1.00 0.00 N ATOM 1167 CA LEU A 77 6.128 -8.062 8.370 1.00 0.00 C ATOM 1168 C LEU A 77 5.939 -7.723 6.895 1.00 0.00 C ATOM 1169 O LEU A 77 5.876 -6.553 6.520 1.00 0.00 O ATOM 1170 CB LEU A 77 7.619 -8.193 8.687 1.00 0.00 C ATOM 1171 CG LEU A 77 8.294 -9.449 8.129 1.00 0.00 C ATOM 1172 CD1 LEU A 77 9.588 -9.091 7.415 1.00 0.00 C ATOM 1173 CD2 LEU A 77 8.558 -10.453 9.242 1.00 0.00 C ATOM 0 H LEU A 77 6.036 -10.057 9.010 1.00 0.00 H new ATOM 0 HA LEU A 77 5.705 -7.254 8.967 1.00 0.00 H new ATOM 0 HB2 LEU A 77 8.136 -7.317 8.295 1.00 0.00 H new ATOM 0 HB3 LEU A 77 7.747 -8.181 9.769 1.00 0.00 H new ATOM 0 HG LEU A 77 7.620 -9.907 7.405 1.00 0.00 H new ATOM 0 HD11 LEU A 77 10.052 -9.998 7.026 1.00 0.00 H new ATOM 0 HD12 LEU A 77 9.373 -8.411 6.591 1.00 0.00 H new ATOM 0 HD13 LEU A 77 10.268 -8.607 8.116 1.00 0.00 H new ATOM 0 HD21 LEU A 77 9.038 -11.339 8.826 1.00 0.00 H new ATOM 0 HD22 LEU A 77 9.211 -10.004 9.990 1.00 0.00 H new ATOM 0 HD23 LEU A 77 7.614 -10.736 9.708 1.00 0.00 H new ATOM 1185 N GLN A 78 5.848 -8.755 6.062 1.00 0.00 N ATOM 1186 CA GLN A 78 5.666 -8.566 4.627 1.00 0.00 C ATOM 1187 C GLN A 78 4.233 -8.147 4.309 1.00 0.00 C ATOM 1188 O GLN A 78 3.987 -7.435 3.335 1.00 0.00 O ATOM 1189 CB GLN A 78 6.013 -9.851 3.874 1.00 0.00 C ATOM 1190 CG GLN A 78 7.451 -9.897 3.384 1.00 0.00 C ATOM 1191 CD GLN A 78 7.607 -10.711 2.113 1.00 0.00 C ATOM 1192 OE1 GLN A 78 7.508 -11.937 2.132 1.00 0.00 O ATOM 1193 NE2 GLN A 78 7.855 -10.028 1.001 1.00 0.00 N ATOM 0 H GLN A 78 5.897 -9.730 6.356 1.00 0.00 H new ATOM 0 HA GLN A 78 6.337 -7.771 4.303 1.00 0.00 H new ATOM 0 HB2 GLN A 78 5.832 -10.705 4.527 1.00 0.00 H new ATOM 0 HB3 GLN A 78 5.343 -9.955 3.020 1.00 0.00 H new ATOM 0 HG2 GLN A 78 7.803 -8.881 3.206 1.00 0.00 H new ATOM 0 HG3 GLN A 78 8.083 -10.322 4.163 1.00 0.00 H new ATOM 0 HE21 GLN A 78 7.929 -9.011 1.033 1.00 0.00 H new ATOM 0 HE22 GLN A 78 7.972 -10.520 0.115 1.00 0.00 H new ATOM 1202 N ARG A 79 3.292 -8.594 5.134 1.00 0.00 N ATOM 1203 CA ARG A 79 1.884 -8.265 4.938 1.00 0.00 C ATOM 1204 C ARG A 79 1.667 -6.756 4.962 1.00 0.00 C ATOM 1205 O ARG A 79 1.143 -6.179 4.009 1.00 0.00 O ATOM 1206 CB ARG A 79 1.029 -8.931 6.019 1.00 0.00 C ATOM 1207 CG ARG A 79 1.212 -10.438 6.097 1.00 0.00 C ATOM 1208 CD ARG A 79 0.078 -11.097 6.866 1.00 0.00 C ATOM 1209 NE ARG A 79 0.300 -12.530 7.047 1.00 0.00 N ATOM 1210 CZ ARG A 79 -0.457 -13.305 7.820 1.00 0.00 C ATOM 1211 NH1 ARG A 79 -1.486 -12.791 8.483 1.00 0.00 N ATOM 1212 NH2 ARG A 79 -0.184 -14.598 7.931 1.00 0.00 N ATOM 0 H ARG A 79 3.478 -9.185 5.944 1.00 0.00 H new ATOM 0 HA ARG A 79 1.582 -8.641 3.960 1.00 0.00 H new ATOM 0 HB2 ARG A 79 1.275 -8.493 6.986 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -0.021 -8.710 5.827 1.00 0.00 H new ATOM 0 HG2 ARG A 79 1.259 -10.853 5.090 1.00 0.00 H new ATOM 0 HG3 ARG A 79 2.162 -10.666 6.581 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -0.024 -10.620 7.841 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -0.860 -10.940 6.334 1.00 0.00 H new ATOM 0 HE ARG A 79 1.081 -12.961 6.552 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -1.700 -11.797 8.401 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -2.063 -13.390 9.074 1.00 0.00 H new ATOM 0 HH21 ARG A 79 0.606 -14.998 7.424 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -0.764 -15.193 8.523 1.00 0.00 H new ATOM 1226 N HIS A 80 2.074 -6.121 6.056 1.00 0.00 N ATOM 1227 CA HIS A 80 1.923 -4.678 6.204 1.00 0.00 C ATOM 1228 C HIS A 80 2.754 -3.934 5.164 1.00 0.00 C ATOM 1229 O HIS A 80 2.280 -2.981 4.543 1.00 0.00 O ATOM 1230 CB HIS A 80 2.336 -4.242 7.610 1.00 0.00 C ATOM 1231 CG HIS A 80 1.581 -4.939 8.699 1.00 0.00 C ATOM 1232 ND1 HIS A 80 1.691 -4.597 10.030 1.00 0.00 N ATOM 1233 CD2 HIS A 80 0.698 -5.965 8.648 1.00 0.00 C ATOM 1234 CE1 HIS A 80 0.911 -5.382 10.751 1.00 0.00 C ATOM 1235 NE2 HIS A 80 0.297 -6.220 9.937 1.00 0.00 N ATOM 0 H HIS A 80 2.511 -6.583 6.853 1.00 0.00 H new ATOM 0 HA HIS A 80 0.873 -4.431 6.048 1.00 0.00 H new ATOM 0 HB2 HIS A 80 3.402 -4.429 7.741 1.00 0.00 H new ATOM 0 HB3 HIS A 80 2.187 -3.167 7.707 1.00 0.00 H new ATOM 0 HD2 HIS A 80 0.370 -6.485 7.760 1.00 0.00 H new ATOM 0 HE1 HIS A 80 0.795 -5.345 11.824 1.00 0.00 H new ATOM 0 HE2 HIS A 80 -0.368 -6.940 10.219 1.00 0.00 H new ATOM 1244 N ARG A 81 3.995 -4.373 4.979 1.00 0.00 N ATOM 1245 CA ARG A 81 4.891 -3.747 4.014 1.00 0.00 C ATOM 1246 C ARG A 81 4.309 -3.812 2.605 1.00 0.00 C ATOM 1247 O ARG A 81 4.425 -2.862 1.832 1.00 0.00 O ATOM 1248 CB ARG A 81 6.262 -4.428 4.047 1.00 0.00 C ATOM 1249 CG ARG A 81 7.426 -3.450 4.040 1.00 0.00 C ATOM 1250 CD ARG A 81 8.747 -4.159 3.789 1.00 0.00 C ATOM 1251 NE ARG A 81 9.161 -4.067 2.391 1.00 0.00 N ATOM 1252 CZ ARG A 81 10.141 -4.792 1.858 1.00 0.00 C ATOM 1253 NH1 ARG A 81 10.810 -5.665 2.602 1.00 0.00 N ATOM 1254 NH2 ARG A 81 10.453 -4.646 0.577 1.00 0.00 N ATOM 0 H ARG A 81 4.403 -5.160 5.485 1.00 0.00 H new ATOM 0 HA ARG A 81 5.006 -2.698 4.289 1.00 0.00 H new ATOM 0 HB2 ARG A 81 6.327 -5.052 4.938 1.00 0.00 H new ATOM 0 HB3 ARG A 81 6.350 -5.091 3.187 1.00 0.00 H new ATOM 0 HG2 ARG A 81 7.264 -2.696 3.270 1.00 0.00 H new ATOM 0 HG3 ARG A 81 7.468 -2.926 4.995 1.00 0.00 H new ATOM 0 HD2 ARG A 81 9.518 -3.724 4.425 1.00 0.00 H new ATOM 0 HD3 ARG A 81 8.655 -5.208 4.071 1.00 0.00 H new ATOM 0 HE ARG A 81 8.669 -3.408 1.788 1.00 0.00 H new ATOM 0 HH11 ARG A 81 10.573 -5.782 3.587 1.00 0.00 H new ATOM 0 HH12 ARG A 81 11.560 -6.218 2.188 1.00 0.00 H new ATOM 0 HH21 ARG A 81 9.942 -3.978 0.000 1.00 0.00 H new ATOM 0 HH22 ARG A 81 11.204 -5.202 0.169 1.00 0.00 H new ATOM 1268 N LEU A 82 3.684 -4.938 2.280 1.00 0.00 N ATOM 1269 CA LEU A 82 3.084 -5.127 0.965 1.00 0.00 C ATOM 1270 C LEU A 82 2.001 -4.083 0.705 1.00 0.00 C ATOM 1271 O LEU A 82 1.955 -3.475 -0.364 1.00 0.00 O ATOM 1272 CB LEU A 82 2.494 -6.534 0.848 1.00 0.00 C ATOM 1273 CG LEU A 82 3.443 -7.588 0.275 1.00 0.00 C ATOM 1274 CD1 LEU A 82 3.048 -8.977 0.751 1.00 0.00 C ATOM 1275 CD2 LEU A 82 3.452 -7.526 -1.245 1.00 0.00 C ATOM 0 H LEU A 82 3.580 -5.734 2.909 1.00 0.00 H new ATOM 0 HA LEU A 82 3.866 -5.006 0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 82 2.169 -6.859 1.836 1.00 0.00 H new ATOM 0 HB3 LEU A 82 1.605 -6.488 0.219 1.00 0.00 H new ATOM 0 HG LEU A 82 4.450 -7.376 0.634 1.00 0.00 H new ATOM 0 HD11 LEU A 82 3.734 -9.714 0.333 1.00 0.00 H new ATOM 0 HD12 LEU A 82 3.093 -9.015 1.839 1.00 0.00 H new ATOM 0 HD13 LEU A 82 2.033 -9.199 0.422 1.00 0.00 H new ATOM 0 HD21 LEU A 82 4.132 -8.283 -1.636 1.00 0.00 H new ATOM 0 HD22 LEU A 82 2.447 -7.712 -1.623 1.00 0.00 H new ATOM 0 HD23 LEU A 82 3.784 -6.539 -1.567 1.00 0.00 H new ATOM 1287 N VAL A 83 1.131 -3.884 1.690 1.00 0.00 N ATOM 1288 CA VAL A 83 0.049 -2.915 1.568 1.00 0.00 C ATOM 1289 C VAL A 83 0.592 -1.511 1.322 1.00 0.00 C ATOM 1290 O VAL A 83 0.042 -0.751 0.525 1.00 0.00 O ATOM 1291 CB VAL A 83 -0.835 -2.897 2.829 1.00 0.00 C ATOM 1292 CG1 VAL A 83 -2.066 -2.032 2.608 1.00 0.00 C ATOM 1293 CG2 VAL A 83 -1.232 -4.311 3.222 1.00 0.00 C ATOM 0 H VAL A 83 1.155 -4.381 2.581 1.00 0.00 H new ATOM 0 HA VAL A 83 -0.555 -3.223 0.714 1.00 0.00 H new ATOM 0 HB VAL A 83 -0.259 -2.465 3.647 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -2.678 -2.032 3.510 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -1.758 -1.012 2.379 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -2.646 -2.431 1.776 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -1.856 -4.279 4.115 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -1.789 -4.773 2.406 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -0.336 -4.897 3.427 1.00 0.00 H new ATOM 1303 N ASN A 84 1.678 -1.174 2.012 1.00 0.00 N ATOM 1304 CA ASN A 84 2.295 0.139 1.869 1.00 0.00 C ATOM 1305 C ASN A 84 2.862 0.324 0.465 1.00 0.00 C ATOM 1306 O ASN A 84 2.898 1.438 -0.059 1.00 0.00 O ATOM 1307 CB ASN A 84 3.406 0.318 2.906 1.00 0.00 C ATOM 1308 CG ASN A 84 2.875 0.787 4.247 1.00 0.00 C ATOM 1309 OD1 ASN A 84 3.129 1.915 4.668 1.00 0.00 O ATOM 1310 ND2 ASN A 84 2.132 -0.081 4.925 1.00 0.00 N ATOM 0 H ASN A 84 2.147 -1.791 2.674 1.00 0.00 H new ATOM 0 HA ASN A 84 1.526 0.894 2.034 1.00 0.00 H new ATOM 0 HB2 ASN A 84 3.933 -0.627 3.037 1.00 0.00 H new ATOM 0 HB3 ASN A 84 4.134 1.039 2.534 1.00 0.00 H new ATOM 0 HD21 ASN A 84 1.747 0.178 5.833 1.00 0.00 H new ATOM 0 HD22 ASN A 84 1.947 -1.006 4.537 1.00 0.00 H new ATOM 1317 N GLU A 85 3.303 -0.775 -0.139 1.00 0.00 N ATOM 1318 CA GLU A 85 3.868 -0.733 -1.483 1.00 0.00 C ATOM 1319 C GLU A 85 2.803 -0.361 -2.511 1.00 0.00 C ATOM 1320 O GLU A 85 3.076 0.361 -3.469 1.00 0.00 O ATOM 1321 CB GLU A 85 4.486 -2.086 -1.841 1.00 0.00 C ATOM 1322 CG GLU A 85 5.733 -2.416 -1.037 1.00 0.00 C ATOM 1323 CD GLU A 85 6.742 -3.222 -1.830 1.00 0.00 C ATOM 1324 OE1 GLU A 85 6.822 -3.027 -3.062 1.00 0.00 O ATOM 1325 OE2 GLU A 85 7.452 -4.050 -1.221 1.00 0.00 O ATOM 0 H GLU A 85 3.280 -1.704 0.280 1.00 0.00 H new ATOM 0 HA GLU A 85 4.645 0.031 -1.499 1.00 0.00 H new ATOM 0 HB2 GLU A 85 3.744 -2.869 -1.683 1.00 0.00 H new ATOM 0 HB3 GLU A 85 4.735 -2.093 -2.902 1.00 0.00 H new ATOM 0 HG2 GLU A 85 6.198 -1.490 -0.699 1.00 0.00 H new ATOM 0 HG3 GLU A 85 5.448 -2.974 -0.145 1.00 0.00 H new ATOM 1332 N CYS A 86 1.589 -0.859 -2.304 1.00 0.00 N ATOM 1333 CA CYS A 86 0.483 -0.580 -3.211 1.00 0.00 C ATOM 1334 C CYS A 86 0.186 0.915 -3.265 1.00 0.00 C ATOM 1335 O CYS A 86 0.265 1.536 -4.325 1.00 0.00 O ATOM 1336 CB CYS A 86 -0.769 -1.345 -2.776 1.00 0.00 C ATOM 1337 SG CYS A 86 -2.037 -1.478 -4.057 1.00 0.00 S ATOM 0 H CYS A 86 1.346 -1.458 -1.515 1.00 0.00 H new ATOM 0 HA CYS A 86 0.774 -0.911 -4.208 1.00 0.00 H new ATOM 0 HB2 CYS A 86 -0.478 -2.348 -2.463 1.00 0.00 H new ATOM 0 HB3 CYS A 86 -1.199 -0.851 -1.905 1.00 0.00 H new ATOM 0 HG CYS A 86 -3.183 -1.747 -3.506 1.00 0.00 H new ATOM 1343 N LEU A 87 -0.157 1.486 -2.115 1.00 0.00 N ATOM 1344 CA LEU A 87 -0.466 2.910 -2.030 1.00 0.00 C ATOM 1345 C LEU A 87 0.701 3.685 -1.425 1.00 0.00 C ATOM 1346 O LEU A 87 0.509 4.542 -0.562 1.00 0.00 O ATOM 1347 CB LEU A 87 -1.730 3.129 -1.197 1.00 0.00 C ATOM 1348 CG LEU A 87 -2.848 2.114 -1.436 1.00 0.00 C ATOM 1349 CD1 LEU A 87 -3.908 2.222 -0.351 1.00 0.00 C ATOM 1350 CD2 LEU A 87 -3.467 2.316 -2.811 1.00 0.00 C ATOM 0 H LEU A 87 -0.228 0.985 -1.229 1.00 0.00 H new ATOM 0 HA LEU A 87 -0.638 3.281 -3.040 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -1.459 3.106 -0.141 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -2.116 4.127 -1.406 1.00 0.00 H new ATOM 0 HG LEU A 87 -2.418 1.113 -1.397 1.00 0.00 H new ATOM 0 HD11 LEU A 87 -4.696 1.492 -0.538 1.00 0.00 H new ATOM 0 HD12 LEU A 87 -3.455 2.026 0.621 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -4.334 3.225 -0.357 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -4.261 1.585 -2.964 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -3.882 3.322 -2.879 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.702 2.186 -3.577 1.00 0.00 H new ATOM 1362 N ALA A 88 1.910 3.376 -1.882 1.00 0.00 N ATOM 1363 CA ALA A 88 3.108 4.042 -1.386 1.00 0.00 C ATOM 1364 C ALA A 88 3.091 5.529 -1.720 1.00 0.00 C ATOM 1365 O ALA A 88 3.336 6.372 -0.858 1.00 0.00 O ATOM 1366 CB ALA A 88 4.352 3.384 -1.962 1.00 0.00 C ATOM 0 H ALA A 88 2.086 2.668 -2.595 1.00 0.00 H new ATOM 0 HA ALA A 88 3.125 3.942 -0.301 1.00 0.00 H new ATOM 0 HB1 ALA A 88 5.240 3.891 -1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 88 4.379 2.335 -1.666 1.00 0.00 H new ATOM 0 HB3 ALA A 88 4.330 3.454 -3.050 1.00 0.00 H new ATOM 1372 N GLU A 89 2.804 5.846 -2.978 1.00 0.00 N ATOM 1373 CA GLU A 89 2.758 7.233 -3.427 1.00 0.00 C ATOM 1374 C GLU A 89 1.491 7.928 -2.938 1.00 0.00 C ATOM 1375 O GLU A 89 1.501 9.122 -2.640 1.00 0.00 O ATOM 1376 CB GLU A 89 2.833 7.300 -4.953 1.00 0.00 C ATOM 1377 CG GLU A 89 3.965 6.476 -5.544 1.00 0.00 C ATOM 1378 CD GLU A 89 3.906 6.405 -7.057 1.00 0.00 C ATOM 1379 OE1 GLU A 89 3.691 7.457 -7.693 1.00 0.00 O ATOM 1380 OE2 GLU A 89 4.074 5.295 -7.606 1.00 0.00 O ATOM 0 H GLU A 89 2.600 5.161 -3.705 1.00 0.00 H new ATOM 0 HA GLU A 89 3.618 7.751 -3.003 1.00 0.00 H new ATOM 0 HB2 GLU A 89 1.887 6.954 -5.370 1.00 0.00 H new ATOM 0 HB3 GLU A 89 2.955 8.340 -5.257 1.00 0.00 H new ATOM 0 HG2 GLU A 89 4.919 6.907 -5.241 1.00 0.00 H new ATOM 0 HG3 GLU A 89 3.927 5.466 -5.135 1.00 0.00 H new ATOM 1387 N GLU A 90 0.400 7.173 -2.862 1.00 0.00 N ATOM 1388 CA GLU A 90 -0.878 7.716 -2.414 1.00 0.00 C ATOM 1389 C GLU A 90 -0.895 7.923 -0.901 1.00 0.00 C ATOM 1390 O GLU A 90 -1.582 8.810 -0.396 1.00 0.00 O ATOM 1391 CB GLU A 90 -2.021 6.787 -2.825 1.00 0.00 C ATOM 1392 CG GLU A 90 -2.461 6.964 -4.269 1.00 0.00 C ATOM 1393 CD GLU A 90 -1.848 5.932 -5.195 1.00 0.00 C ATOM 1394 OE1 GLU A 90 -0.739 5.443 -4.890 1.00 0.00 O ATOM 1395 OE2 GLU A 90 -2.475 5.612 -6.226 1.00 0.00 O ATOM 0 H GLU A 90 0.375 6.183 -3.105 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.013 8.687 -2.891 1.00 0.00 H new ATOM 0 HB2 GLU A 90 -1.710 5.753 -2.673 1.00 0.00 H new ATOM 0 HB3 GLU A 90 -2.874 6.963 -2.170 1.00 0.00 H new ATOM 0 HG2 GLU A 90 -3.548 6.897 -4.325 1.00 0.00 H new ATOM 0 HG3 GLU A 90 -2.185 7.962 -4.609 1.00 0.00 H new ATOM 1402 N LEU A 91 -0.145 7.093 -0.182 1.00 0.00 N ATOM 1403 CA LEU A 91 -0.084 7.179 1.277 1.00 0.00 C ATOM 1404 C LEU A 91 0.200 8.608 1.743 1.00 0.00 C ATOM 1405 O LEU A 91 -0.582 9.187 2.496 1.00 0.00 O ATOM 1406 CB LEU A 91 0.982 6.225 1.821 1.00 0.00 C ATOM 1407 CG LEU A 91 0.440 4.915 2.397 1.00 0.00 C ATOM 1408 CD1 LEU A 91 1.572 4.078 2.974 1.00 0.00 C ATOM 1409 CD2 LEU A 91 -0.614 5.195 3.457 1.00 0.00 C ATOM 0 H LEU A 91 0.430 6.353 -0.584 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.059 6.887 1.668 1.00 0.00 H new ATOM 0 HB2 LEU A 91 1.682 5.990 1.019 1.00 0.00 H new ATOM 0 HB3 LEU A 91 1.548 6.740 2.598 1.00 0.00 H new ATOM 0 HG LEU A 91 -0.027 4.350 1.590 1.00 0.00 H new ATOM 0 HD11 LEU A 91 1.168 3.150 3.379 1.00 0.00 H new ATOM 0 HD12 LEU A 91 2.292 3.848 2.188 1.00 0.00 H new ATOM 0 HD13 LEU A 91 2.068 4.635 3.769 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -0.988 4.252 3.856 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -0.172 5.780 4.264 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -1.438 5.754 3.012 1.00 0.00 H new ATOM 1421 N PRO A 92 1.326 9.199 1.303 1.00 0.00 N ATOM 1422 CA PRO A 92 1.701 10.564 1.685 1.00 0.00 C ATOM 1423 C PRO A 92 0.529 11.538 1.601 1.00 0.00 C ATOM 1424 O PRO A 92 0.444 12.490 2.377 1.00 0.00 O ATOM 1425 CB PRO A 92 2.771 10.927 0.657 1.00 0.00 C ATOM 1426 CG PRO A 92 3.404 9.626 0.298 1.00 0.00 C ATOM 1427 CD PRO A 92 2.320 8.583 0.404 1.00 0.00 C ATOM 0 HA PRO A 92 2.039 10.622 2.720 1.00 0.00 H new ATOM 0 HB2 PRO A 92 2.334 11.410 -0.217 1.00 0.00 H new ATOM 0 HB3 PRO A 92 3.501 11.622 1.073 1.00 0.00 H new ATOM 0 HG2 PRO A 92 3.814 9.659 -0.711 1.00 0.00 H new ATOM 0 HG3 PRO A 92 4.231 9.397 0.971 1.00 0.00 H new ATOM 0 HD2 PRO A 92 1.890 8.353 -0.571 1.00 0.00 H new ATOM 0 HD3 PRO A 92 2.703 7.648 0.812 1.00 0.00 H new ATOM 1435 N HIS A 93 -0.374 11.292 0.656 1.00 0.00 N ATOM 1436 CA HIS A 93 -1.541 12.146 0.474 1.00 0.00 C ATOM 1437 C HIS A 93 -2.575 11.895 1.566 1.00 0.00 C ATOM 1438 O HIS A 93 -3.302 12.804 1.968 1.00 0.00 O ATOM 1439 CB HIS A 93 -2.166 11.903 -0.901 1.00 0.00 C ATOM 1440 CG HIS A 93 -1.323 12.391 -2.038 1.00 0.00 C ATOM 1441 ND1 HIS A 93 -1.616 13.530 -2.757 1.00 0.00 N ATOM 1442 CD2 HIS A 93 -0.187 11.889 -2.578 1.00 0.00 C ATOM 1443 CE1 HIS A 93 -0.698 13.707 -3.692 1.00 0.00 C ATOM 1444 NE2 HIS A 93 0.180 12.726 -3.603 1.00 0.00 N ATOM 0 H HIS A 93 -0.319 10.508 0.005 1.00 0.00 H new ATOM 0 HA HIS A 93 -1.215 13.184 0.540 1.00 0.00 H new ATOM 0 HB2 HIS A 93 -2.346 10.835 -1.025 1.00 0.00 H new ATOM 0 HB3 HIS A 93 -3.137 12.397 -0.942 1.00 0.00 H new ATOM 0 HD2 HIS A 93 0.333 10.997 -2.262 1.00 0.00 H new ATOM 0 HE1 HIS A 93 -0.671 14.516 -4.407 1.00 0.00 H new ATOM 0 HE2 HIS A 93 0.999 12.608 -4.199 1.00 0.00 H new ATOM 1453 N ILE A 94 -2.636 10.656 2.041 1.00 0.00 N ATOM 1454 CA ILE A 94 -3.580 10.281 3.088 1.00 0.00 C ATOM 1455 C ILE A 94 -3.136 10.814 4.446 1.00 0.00 C ATOM 1456 O ILE A 94 -2.084 10.430 4.960 1.00 0.00 O ATOM 1457 CB ILE A 94 -3.741 8.751 3.182 1.00 0.00 C ATOM 1458 CG1 ILE A 94 -3.969 8.150 1.794 1.00 0.00 C ATOM 1459 CG2 ILE A 94 -4.887 8.393 4.118 1.00 0.00 C ATOM 1460 CD1 ILE A 94 -5.264 8.592 1.150 1.00 0.00 C ATOM 0 H ILE A 94 -2.042 9.893 1.717 1.00 0.00 H new ATOM 0 HA ILE A 94 -4.539 10.725 2.819 1.00 0.00 H new ATOM 0 HB ILE A 94 -2.822 8.331 3.590 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -3.137 8.427 1.146 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -3.964 7.063 1.872 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -4.987 7.309 4.173 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -4.682 8.789 5.112 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -5.814 8.824 3.740 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -5.359 8.127 0.169 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -6.103 8.291 1.777 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -5.264 9.676 1.039 1.00 0.00 H new ATOM 1472 N HIS A 95 -3.943 11.695 5.026 1.00 0.00 N ATOM 1473 CA HIS A 95 -3.631 12.274 6.327 1.00 0.00 C ATOM 1474 C HIS A 95 -3.534 11.185 7.391 1.00 0.00 C ATOM 1475 O HIS A 95 -2.738 11.281 8.325 1.00 0.00 O ATOM 1476 CB HIS A 95 -4.696 13.298 6.724 1.00 0.00 C ATOM 1477 CG HIS A 95 -4.403 13.997 8.016 1.00 0.00 C ATOM 1478 ND1 HIS A 95 -4.517 13.384 9.246 1.00 0.00 N ATOM 1479 CD2 HIS A 95 -3.997 15.265 8.266 1.00 0.00 C ATOM 1480 CE1 HIS A 95 -4.195 14.244 10.195 1.00 0.00 C ATOM 1481 NE2 HIS A 95 -3.875 15.392 9.627 1.00 0.00 N ATOM 0 H HIS A 95 -4.817 12.024 4.616 1.00 0.00 H new ATOM 0 HA HIS A 95 -2.667 12.777 6.254 1.00 0.00 H new ATOM 0 HB2 HIS A 95 -4.788 14.041 5.931 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -5.660 12.795 6.803 1.00 0.00 H new ATOM 0 HD2 HIS A 95 -3.805 16.033 7.531 1.00 0.00 H new ATOM 0 HE1 HIS A 95 -4.194 14.042 11.256 1.00 0.00 H new ATOM 0 HE2 HIS A 95 -3.584 16.236 10.120 1.00 0.00 H new ATOM 1490 N ALA A 96 -4.350 10.148 7.237 1.00 0.00 N ATOM 1491 CA ALA A 96 -4.360 9.033 8.176 1.00 0.00 C ATOM 1492 C ALA A 96 -4.771 7.741 7.480 1.00 0.00 C ATOM 1493 O ALA A 96 -5.891 7.621 6.985 1.00 0.00 O ATOM 1494 CB ALA A 96 -5.293 9.329 9.339 1.00 0.00 C ATOM 0 H ALA A 96 -5.015 10.057 6.469 1.00 0.00 H new ATOM 0 HA ALA A 96 -3.349 8.904 8.563 1.00 0.00 H new ATOM 0 HB1 ALA A 96 -5.290 8.487 10.031 1.00 0.00 H new ATOM 0 HB2 ALA A 96 -4.955 10.226 9.857 1.00 0.00 H new ATOM 0 HB3 ALA A 96 -6.304 9.486 8.963 1.00 0.00 H new ATOM 1500 N PHE A 97 -3.857 6.778 7.442 1.00 0.00 N ATOM 1501 CA PHE A 97 -4.125 5.495 6.801 1.00 0.00 C ATOM 1502 C PHE A 97 -3.941 4.343 7.783 1.00 0.00 C ATOM 1503 O PHE A 97 -3.040 4.365 8.621 1.00 0.00 O ATOM 1504 CB PHE A 97 -3.205 5.304 5.594 1.00 0.00 C ATOM 1505 CG PHE A 97 -3.636 4.194 4.679 1.00 0.00 C ATOM 1506 CD1 PHE A 97 -4.572 4.424 3.684 1.00 0.00 C ATOM 1507 CD2 PHE A 97 -3.104 2.922 4.813 1.00 0.00 C ATOM 1508 CE1 PHE A 97 -4.970 3.405 2.839 1.00 0.00 C ATOM 1509 CE2 PHE A 97 -3.499 1.899 3.972 1.00 0.00 C ATOM 1510 CZ PHE A 97 -4.433 2.140 2.984 1.00 0.00 C ATOM 0 H PHE A 97 -2.925 6.861 7.847 1.00 0.00 H new ATOM 0 HA PHE A 97 -5.162 5.496 6.464 1.00 0.00 H new ATOM 0 HB2 PHE A 97 -3.164 6.235 5.028 1.00 0.00 H new ATOM 0 HB3 PHE A 97 -2.194 5.101 5.947 1.00 0.00 H new ATOM 0 HD1 PHE A 97 -4.996 5.411 3.567 1.00 0.00 H new ATOM 0 HD2 PHE A 97 -2.372 2.728 5.583 1.00 0.00 H new ATOM 0 HE1 PHE A 97 -5.700 3.597 2.066 1.00 0.00 H new ATOM 0 HE2 PHE A 97 -3.077 0.911 4.087 1.00 0.00 H new ATOM 0 HZ PHE A 97 -4.743 1.342 2.326 1.00 0.00 H new ATOM 1520 N GLU A 98 -4.800 3.335 7.669 1.00 0.00 N ATOM 1521 CA GLU A 98 -4.734 2.170 8.543 1.00 0.00 C ATOM 1522 C GLU A 98 -5.087 0.900 7.777 1.00 0.00 C ATOM 1523 O GLU A 98 -6.185 0.774 7.237 1.00 0.00 O ATOM 1524 CB GLU A 98 -5.680 2.343 9.732 1.00 0.00 C ATOM 1525 CG GLU A 98 -5.248 1.577 10.971 1.00 0.00 C ATOM 1526 CD GLU A 98 -6.423 1.114 11.811 1.00 0.00 C ATOM 1527 OE1 GLU A 98 -7.471 1.793 11.790 1.00 0.00 O ATOM 1528 OE2 GLU A 98 -6.295 0.072 12.488 1.00 0.00 O ATOM 0 H GLU A 98 -5.551 3.302 6.979 1.00 0.00 H new ATOM 0 HA GLU A 98 -3.713 2.080 8.913 1.00 0.00 H new ATOM 0 HB2 GLU A 98 -5.752 3.403 9.977 1.00 0.00 H new ATOM 0 HB3 GLU A 98 -6.678 2.015 9.442 1.00 0.00 H new ATOM 0 HG2 GLU A 98 -4.658 0.711 10.671 1.00 0.00 H new ATOM 0 HG3 GLU A 98 -4.600 2.210 11.577 1.00 0.00 H new ATOM 1535 N GLN A 99 -4.146 -0.039 7.730 1.00 0.00 N ATOM 1536 CA GLN A 99 -4.359 -1.299 7.027 1.00 0.00 C ATOM 1537 C GLN A 99 -4.151 -2.487 7.959 1.00 0.00 C ATOM 1538 O GLN A 99 -3.359 -2.421 8.899 1.00 0.00 O ATOM 1539 CB GLN A 99 -3.411 -1.404 5.830 1.00 0.00 C ATOM 1540 CG GLN A 99 -1.961 -1.107 6.176 1.00 0.00 C ATOM 1541 CD GLN A 99 -1.319 -2.213 6.991 1.00 0.00 C ATOM 1542 OE1 GLN A 99 -1.314 -3.424 6.446 1.00 0.00 O flip ATOM 1543 NE2 GLN A 99 -0.833 -1.981 8.098 1.00 0.00 N flip ATOM 0 H GLN A 99 -3.230 0.049 8.170 1.00 0.00 H new ATOM 0 HA GLN A 99 -5.389 -1.317 6.671 1.00 0.00 H new ATOM 0 HB2 GLN A 99 -3.478 -2.408 5.411 1.00 0.00 H new ATOM 0 HB3 GLN A 99 -3.740 -0.712 5.054 1.00 0.00 H new ATOM 0 HG2 GLN A 99 -1.394 -0.962 5.256 1.00 0.00 H new ATOM 0 HG3 GLN A 99 -1.908 -0.172 6.734 1.00 0.00 H new ATOM 0 HE21 GLN A 99 -0.859 -1.035 8.478 1.00 0.00 H new ATOM 0 HE22 GLN A 99 -0.404 -2.735 8.635 1.00 0.00 H new ATOM 1552 N LYS A 100 -4.869 -3.573 7.691 1.00 0.00 N ATOM 1553 CA LYS A 100 -4.763 -4.779 8.504 1.00 0.00 C ATOM 1554 C LYS A 100 -4.863 -6.029 7.636 1.00 0.00 C ATOM 1555 O LYS A 100 -5.589 -6.050 6.642 1.00 0.00 O ATOM 1556 CB LYS A 100 -5.859 -4.796 9.572 1.00 0.00 C ATOM 1557 CG LYS A 100 -5.398 -5.356 10.909 1.00 0.00 C ATOM 1558 CD LYS A 100 -6.176 -4.748 12.064 1.00 0.00 C ATOM 1559 CE LYS A 100 -5.470 -4.978 13.391 1.00 0.00 C ATOM 1560 NZ LYS A 100 -4.673 -3.791 13.809 1.00 0.00 N ATOM 0 H LYS A 100 -5.530 -3.643 6.917 1.00 0.00 H new ATOM 0 HA LYS A 100 -3.789 -4.775 8.993 1.00 0.00 H new ATOM 0 HB2 LYS A 100 -6.226 -3.780 9.720 1.00 0.00 H new ATOM 0 HB3 LYS A 100 -6.699 -5.389 9.209 1.00 0.00 H new ATOM 0 HG2 LYS A 100 -5.523 -6.439 10.914 1.00 0.00 H new ATOM 0 HG3 LYS A 100 -4.334 -5.158 11.041 1.00 0.00 H new ATOM 0 HD2 LYS A 100 -6.301 -3.678 11.897 1.00 0.00 H new ATOM 0 HD3 LYS A 100 -7.175 -5.183 12.101 1.00 0.00 H new ATOM 0 HE2 LYS A 100 -6.208 -5.209 14.159 1.00 0.00 H new ATOM 0 HE3 LYS A 100 -4.814 -5.845 13.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 100 -4.207 -3.988 14.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 100 -3.952 -3.586 13.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 100 -5.302 -2.970 13.913 1.00 0.00 H new ATOM 1574 N THR A 101 -4.127 -7.069 8.016 1.00 0.00 N ATOM 1575 CA THR A 101 -4.133 -8.323 7.270 1.00 0.00 C ATOM 1576 C THR A 101 -4.503 -9.494 8.174 1.00 0.00 C ATOM 1577 O THR A 101 -3.976 -9.630 9.278 1.00 0.00 O ATOM 1578 CB THR A 101 -2.763 -8.567 6.634 1.00 0.00 C ATOM 1579 OG1 THR A 101 -1.794 -8.852 7.626 1.00 0.00 O ATOM 1580 CG2 THR A 101 -2.261 -7.391 5.825 1.00 0.00 C ATOM 0 H THR A 101 -3.519 -7.068 8.835 1.00 0.00 H new ATOM 0 HA THR A 101 -4.884 -8.245 6.483 1.00 0.00 H new ATOM 0 HB THR A 101 -2.902 -9.415 5.963 1.00 0.00 H new ATOM 0 HG1 THR A 101 -1.167 -8.102 7.696 1.00 0.00 H new ATOM 0 HG21 THR A 101 -1.285 -7.630 5.402 1.00 0.00 H new ATOM 0 HG22 THR A 101 -2.963 -7.177 5.019 1.00 0.00 H new ATOM 0 HG23 THR A 101 -2.172 -6.517 6.470 1.00 0.00 H new ATOM 1588 N LEU A 102 -5.411 -10.339 7.696 1.00 0.00 N ATOM 1589 CA LEU A 102 -5.852 -11.500 8.461 1.00 0.00 C ATOM 1590 C LEU A 102 -6.254 -12.640 7.530 1.00 0.00 C ATOM 1591 O LEU A 102 -6.542 -12.422 6.352 1.00 0.00 O ATOM 1592 CB LEU A 102 -7.025 -11.124 9.370 1.00 0.00 C ATOM 1593 CG LEU A 102 -6.729 -11.192 10.870 1.00 0.00 C ATOM 1594 CD1 LEU A 102 -7.984 -10.898 11.676 1.00 0.00 C ATOM 1595 CD2 LEU A 102 -6.163 -12.555 11.240 1.00 0.00 C ATOM 0 H LEU A 102 -5.855 -10.242 6.783 1.00 0.00 H new ATOM 0 HA LEU A 102 -5.020 -11.837 9.080 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -7.346 -10.112 9.124 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -7.862 -11.786 9.150 1.00 0.00 H new ATOM 0 HG LEU A 102 -5.983 -10.434 11.108 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -7.754 -10.951 12.740 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -8.347 -9.900 11.433 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -8.752 -11.632 11.434 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -5.958 -12.586 12.310 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -6.886 -13.330 10.986 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -5.239 -12.727 10.689 1.00 0.00 H new ATOM 1607 N THR A 103 -6.274 -13.856 8.065 1.00 0.00 N ATOM 1608 CA THR A 103 -6.641 -15.031 7.284 1.00 0.00 C ATOM 1609 C THR A 103 -8.159 -15.152 7.165 1.00 0.00 C ATOM 1610 O THR A 103 -8.901 -14.554 7.946 1.00 0.00 O ATOM 1611 CB THR A 103 -6.066 -16.296 7.922 1.00 0.00 C ATOM 1612 OG1 THR A 103 -6.026 -16.171 9.333 1.00 0.00 O ATOM 1613 CG2 THR A 103 -4.666 -16.620 7.450 1.00 0.00 C ATOM 0 H THR A 103 -6.040 -14.054 9.038 1.00 0.00 H new ATOM 0 HA THR A 103 -6.223 -14.916 6.284 1.00 0.00 H new ATOM 0 HB THR A 103 -6.731 -17.103 7.615 1.00 0.00 H new ATOM 0 HG1 THR A 103 -5.656 -16.990 9.724 1.00 0.00 H new ATOM 0 HG21 THR A 103 -4.318 -17.529 7.941 1.00 0.00 H new ATOM 0 HG22 THR A 103 -4.672 -16.770 6.370 1.00 0.00 H new ATOM 0 HG23 THR A 103 -3.998 -15.795 7.698 1.00 0.00 H new ATOM 1621 N PRO A 104 -8.642 -15.931 6.182 1.00 0.00 N ATOM 1622 CA PRO A 104 -10.079 -16.128 5.966 1.00 0.00 C ATOM 1623 C PRO A 104 -10.725 -16.947 7.079 1.00 0.00 C ATOM 1624 O PRO A 104 -11.832 -16.644 7.524 1.00 0.00 O ATOM 1625 CB PRO A 104 -10.140 -16.888 4.639 1.00 0.00 C ATOM 1626 CG PRO A 104 -8.827 -17.584 4.541 1.00 0.00 C ATOM 1627 CD PRO A 104 -7.828 -16.680 5.208 1.00 0.00 C ATOM 0 HA PRO A 104 -10.622 -15.183 5.956 1.00 0.00 H new ATOM 0 HB2 PRO A 104 -10.967 -17.598 4.627 1.00 0.00 H new ATOM 0 HB3 PRO A 104 -10.292 -16.209 3.800 1.00 0.00 H new ATOM 0 HG2 PRO A 104 -8.863 -18.556 5.033 1.00 0.00 H new ATOM 0 HG3 PRO A 104 -8.557 -17.763 3.500 1.00 0.00 H new ATOM 0 HD2 PRO A 104 -7.037 -17.248 5.698 1.00 0.00 H new ATOM 0 HD3 PRO A 104 -7.346 -16.015 4.491 1.00 0.00 H new ATOM 1635 N GLU A 105 -10.025 -17.985 7.524 1.00 0.00 N ATOM 1636 CA GLU A 105 -10.530 -18.848 8.586 1.00 0.00 C ATOM 1637 C GLU A 105 -10.767 -18.053 9.866 1.00 0.00 C ATOM 1638 O GLU A 105 -11.700 -18.332 10.618 1.00 0.00 O ATOM 1639 CB GLU A 105 -9.547 -19.989 8.855 1.00 0.00 C ATOM 1640 CG GLU A 105 -10.221 -21.286 9.272 1.00 0.00 C ATOM 1641 CD GLU A 105 -10.672 -21.270 10.719 1.00 0.00 C ATOM 1642 OE1 GLU A 105 -10.085 -20.507 11.516 1.00 0.00 O ATOM 1643 OE2 GLU A 105 -11.612 -22.019 11.056 1.00 0.00 O ATOM 0 H GLU A 105 -9.107 -18.249 7.166 1.00 0.00 H new ATOM 0 HA GLU A 105 -11.481 -19.267 8.258 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -8.957 -20.168 7.956 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -8.852 -19.682 9.637 1.00 0.00 H new ATOM 0 HG2 GLU A 105 -11.082 -21.467 8.629 1.00 0.00 H new ATOM 0 HG3 GLU A 105 -9.530 -22.115 9.120 1.00 0.00 H new ATOM 1650 N GLN A 106 -9.915 -17.062 10.107 1.00 0.00 N ATOM 1651 CA GLN A 106 -10.032 -16.226 11.297 1.00 0.00 C ATOM 1652 C GLN A 106 -11.191 -15.243 11.159 1.00 0.00 C ATOM 1653 O GLN A 106 -12.043 -15.144 12.043 1.00 0.00 O ATOM 1654 CB GLN A 106 -8.728 -15.464 11.541 1.00 0.00 C ATOM 1655 CG GLN A 106 -7.650 -16.302 12.208 1.00 0.00 C ATOM 1656 CD GLN A 106 -6.391 -15.509 12.499 1.00 0.00 C ATOM 1657 OE1 GLN A 106 -6.195 -15.152 13.763 1.00 0.00 O flip ATOM 1658 NE2 GLN A 106 -5.604 -15.220 11.597 1.00 0.00 N flip ATOM 0 H GLN A 106 -9.136 -16.818 9.495 1.00 0.00 H new ATOM 0 HA GLN A 106 -10.230 -16.876 12.149 1.00 0.00 H new ATOM 0 HB2 GLN A 106 -8.350 -15.092 10.588 1.00 0.00 H new ATOM 0 HB3 GLN A 106 -8.936 -14.593 12.163 1.00 0.00 H new ATOM 0 HG2 GLN A 106 -8.039 -16.713 13.139 1.00 0.00 H new ATOM 0 HG3 GLN A 106 -7.402 -17.147 11.565 1.00 0.00 H new ATOM 0 HE21 GLN A 106 -5.795 -15.515 10.640 1.00 0.00 H new ATOM 0 HE22 GLN A 106 -4.761 -14.685 11.807 1.00 0.00 H new ATOM 1667 N TRP A 107 -11.217 -14.519 10.045 1.00 0.00 N ATOM 1668 CA TRP A 107 -12.271 -13.545 9.792 1.00 0.00 C ATOM 1669 C TRP A 107 -13.640 -14.216 9.761 1.00 0.00 C ATOM 1670 O TRP A 107 -14.573 -13.778 10.432 1.00 0.00 O ATOM 1671 CB TRP A 107 -12.018 -12.817 8.474 1.00 0.00 C ATOM 1672 CG TRP A 107 -12.419 -11.376 8.516 1.00 0.00 C ATOM 1673 CD1 TRP A 107 -13.632 -10.857 8.177 1.00 0.00 C ATOM 1674 CD2 TRP A 107 -11.609 -10.273 8.930 1.00 0.00 C ATOM 1675 NE1 TRP A 107 -13.626 -9.493 8.346 1.00 0.00 N ATOM 1676 CE2 TRP A 107 -12.393 -9.111 8.808 1.00 0.00 C ATOM 1677 CE3 TRP A 107 -10.295 -10.155 9.388 1.00 0.00 C ATOM 1678 CZ2 TRP A 107 -11.905 -7.847 9.130 1.00 0.00 C ATOM 1679 CZ3 TRP A 107 -9.811 -8.901 9.708 1.00 0.00 C ATOM 1680 CH2 TRP A 107 -10.616 -7.761 9.578 1.00 0.00 C ATOM 0 H TRP A 107 -10.520 -14.589 9.303 1.00 0.00 H new ATOM 0 HA TRP A 107 -12.261 -12.821 10.606 1.00 0.00 H new ATOM 0 HB2 TRP A 107 -10.959 -12.887 8.224 1.00 0.00 H new ATOM 0 HB3 TRP A 107 -12.567 -13.318 7.677 1.00 0.00 H new ATOM 0 HD1 TRP A 107 -14.475 -11.433 7.827 1.00 0.00 H new ATOM 0 HE1 TRP A 107 -14.410 -8.868 8.159 1.00 0.00 H new ATOM 0 HE3 TRP A 107 -9.668 -11.029 9.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 107 -12.522 -6.967 9.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 107 -8.797 -8.798 10.064 1.00 0.00 H new ATOM 0 HH2 TRP A 107 -10.210 -6.794 9.837 1.00 0.00 H new ATOM 1691 N THR A 108 -13.753 -15.283 8.976 1.00 0.00 N ATOM 1692 CA THR A 108 -15.007 -16.016 8.856 1.00 0.00 C ATOM 1693 C THR A 108 -15.468 -16.536 10.214 1.00 0.00 C ATOM 1694 O THR A 108 -16.666 -16.668 10.465 1.00 0.00 O ATOM 1695 CB THR A 108 -14.850 -17.182 7.878 1.00 0.00 C ATOM 1696 OG1 THR A 108 -14.177 -16.764 6.704 1.00 0.00 O ATOM 1697 CG2 THR A 108 -16.169 -17.793 7.459 1.00 0.00 C ATOM 0 H THR A 108 -12.990 -15.659 8.413 1.00 0.00 H new ATOM 0 HA THR A 108 -15.763 -15.330 8.475 1.00 0.00 H new ATOM 0 HB THR A 108 -14.274 -17.935 8.416 1.00 0.00 H new ATOM 0 HG1 THR A 108 -13.278 -17.153 6.687 1.00 0.00 H new ATOM 0 HG21 THR A 108 -15.986 -18.614 6.766 1.00 0.00 H new ATOM 0 HG22 THR A 108 -16.691 -18.170 8.338 1.00 0.00 H new ATOM 0 HG23 THR A 108 -16.782 -17.036 6.971 1.00 0.00 H new