USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 411 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 49 CYS SG : rot 161:sc= 0.291 USER MOD Set 1.2: A 52 CYS SG : rot -28:sc= 0.155 USER MOD Set 1.3: A 73 CYS SG : rot -44:sc= -2.45 USER MOD Set 1.4: A 76 CYS SG : rot 93:sc= -0.223 USER MOD Set 2.1: A 24 CYS SG : rot 96:sc= 0.0826 USER MOD Set 2.2: A 29 CYS SG : rot 60:sc= -0.878 USER MOD Set 2.3: A 57 THR OG1 : rot -100:sc= -0.0674 USER MOD Set 2.4: A 58 HIS : no HD1:sc= -2.82 K(o=-8.1,f=-10!) USER MOD Set 2.5: A 61 CYS SG : rot -1:sc= -4.46! USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0987 X(o=-0.099,f=-0.12) USER MOD Single : A 37 SER OG : rot -170:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.558 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 HIS : no HD1:sc= -3.3! C(o=-3.3!,f=-4!) USER MOD Single : A 62 SER OG : rot -170:sc= 1.91 USER MOD Single : A 63 SER OG : rot -57:sc= 0.0141 USER MOD Single : A 67 ASN : amide:sc= -0.0185 X(o=-0.018,f=0) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ 162:sc= -0.0116 (180deg=-0.173) USER MOD Single : A 74 ASN : amide:sc= -0.0445 X(o=-0.045,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 294 N ARG A 22 -2.545 10.853 -0.588 1.00 0.00 N ATOM 295 CA ARG A 22 -1.145 10.448 -0.558 1.00 0.00 C ATOM 296 C ARG A 22 -0.735 10.011 0.845 1.00 0.00 C ATOM 297 O ARG A 22 0.248 10.505 1.398 1.00 0.00 O ATOM 298 CB ARG A 22 -0.250 11.596 -1.029 1.00 0.00 C ATOM 299 CG ARG A 22 -0.302 12.818 -0.127 1.00 0.00 C ATOM 300 CD ARG A 22 1.016 13.576 -0.138 1.00 0.00 C ATOM 301 NE ARG A 22 1.179 14.408 1.051 1.00 0.00 N ATOM 302 CZ ARG A 22 0.620 15.604 1.194 1.00 0.00 C ATOM 303 NH1 ARG A 22 -0.135 16.106 0.227 1.00 0.00 N ATOM 304 NH2 ARG A 22 0.816 16.301 2.306 1.00 0.00 N ATOM 0 HA ARG A 22 -1.023 9.601 -1.233 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.779 11.242 -1.088 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.546 11.886 -2.037 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.105 13.478 -0.453 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.537 12.510 0.892 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.841 12.867 -0.200 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.066 14.203 -1.029 1.00 0.00 H new ATOM 0 HE ARG A 22 1.754 14.051 1.814 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.288 15.573 -0.629 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.563 17.025 0.339 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.397 15.918 3.052 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.386 17.220 2.415 1.00 0.00 H new ATOM 318 N HIS A 23 -1.496 9.082 1.416 1.00 0.00 N ATOM 319 CA HIS A 23 -1.212 8.579 2.755 1.00 0.00 C ATOM 320 C HIS A 23 -0.678 7.151 2.696 1.00 0.00 C ATOM 321 O HIS A 23 -1.414 6.213 2.387 1.00 0.00 O ATOM 322 CB HIS A 23 -2.471 8.629 3.620 1.00 0.00 C ATOM 323 CG HIS A 23 -2.859 10.016 4.033 1.00 0.00 C ATOM 324 ND1 HIS A 23 -2.112 10.777 4.907 1.00 0.00 N ATOM 325 CD2 HIS A 23 -3.922 10.779 3.685 1.00 0.00 C ATOM 326 CE1 HIS A 23 -2.699 11.947 5.080 1.00 0.00 C ATOM 327 NE2 HIS A 23 -3.799 11.974 4.350 1.00 0.00 N ATOM 0 H HIS A 23 -2.313 8.663 0.972 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.449 9.216 3.201 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.297 8.178 3.071 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -2.313 8.024 4.513 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.718 10.500 3.010 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.340 12.746 5.711 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -4.451 12.756 4.290 1.00 0.00 H new ATOM 336 N CYS A 24 0.608 6.992 2.994 1.00 0.00 N ATOM 337 CA CYS A 24 1.241 5.679 2.974 1.00 0.00 C ATOM 338 C CYS A 24 0.371 4.644 3.683 1.00 0.00 C ATOM 339 O CYS A 24 0.129 4.741 4.886 1.00 0.00 O ATOM 340 CB CYS A 24 2.618 5.744 3.638 1.00 0.00 C ATOM 341 SG CYS A 24 3.373 4.115 3.946 1.00 0.00 S ATOM 0 H CYS A 24 1.232 7.757 3.252 1.00 0.00 H new ATOM 0 HA CYS A 24 1.360 5.376 1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.287 6.329 3.006 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.528 6.276 4.585 1.00 0.00 H new ATOM 0 HG CYS A 24 4.187 3.823 2.975 1.00 0.00 H new ATOM 346 N ASP A 25 -0.095 3.655 2.928 1.00 0.00 N ATOM 347 CA ASP A 25 -0.936 2.602 3.483 1.00 0.00 C ATOM 348 C ASP A 25 -0.364 1.224 3.163 1.00 0.00 C ATOM 349 O ASP A 25 -1.060 0.214 3.261 1.00 0.00 O ATOM 350 CB ASP A 25 -2.360 2.716 2.936 1.00 0.00 C ATOM 351 CG ASP A 25 -3.378 2.028 3.824 1.00 0.00 C ATOM 352 OD1 ASP A 25 -3.022 1.013 4.459 1.00 0.00 O ATOM 353 OD2 ASP A 25 -4.531 2.503 3.884 1.00 0.00 O ATOM 0 H ASP A 25 0.096 3.561 1.930 1.00 0.00 H new ATOM 0 HA ASP A 25 -0.960 2.723 4.566 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.624 3.769 2.834 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.399 2.279 1.938 1.00 0.00 H new ATOM 358 N ALA A 26 0.908 1.192 2.779 1.00 0.00 N ATOM 359 CA ALA A 26 1.574 -0.061 2.446 1.00 0.00 C ATOM 360 C ALA A 26 1.738 -0.941 3.680 1.00 0.00 C ATOM 361 O ALA A 26 1.531 -0.507 4.814 1.00 0.00 O ATOM 362 CB ALA A 26 2.928 0.214 1.808 1.00 0.00 C ATOM 0 H ALA A 26 1.498 2.020 2.691 1.00 0.00 H new ATOM 0 HA ALA A 26 0.949 -0.596 1.731 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.414 -0.731 1.565 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.789 0.796 0.897 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.552 0.774 2.505 1.00 0.00 H new ATOM 368 N PRO A 27 2.118 -2.208 3.459 1.00 0.00 N ATOM 369 CA PRO A 27 2.318 -3.175 4.542 1.00 0.00 C ATOM 370 C PRO A 27 3.544 -2.853 5.388 1.00 0.00 C ATOM 371 O PRO A 27 3.493 -2.905 6.618 1.00 0.00 O ATOM 372 CB PRO A 27 2.513 -4.501 3.801 1.00 0.00 C ATOM 373 CG PRO A 27 3.027 -4.113 2.458 1.00 0.00 C ATOM 374 CD PRO A 27 2.382 -2.794 2.134 1.00 0.00 C ATOM 0 HA PRO A 27 1.483 -3.181 5.243 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.219 -5.146 4.324 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.576 -5.052 3.722 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.113 -4.025 2.466 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.774 -4.865 1.711 1.00 0.00 H new ATOM 0 HD2 PRO A 27 3.040 -2.161 1.538 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.463 -2.926 1.563 1.00 0.00 H new ATOM 382 N ILE A 28 4.645 -2.519 4.723 1.00 0.00 N ATOM 383 CA ILE A 28 5.884 -2.186 5.416 1.00 0.00 C ATOM 384 C ILE A 28 6.569 -0.986 4.771 1.00 0.00 C ATOM 385 O ILE A 28 6.605 -0.862 3.547 1.00 0.00 O ATOM 386 CB ILE A 28 6.861 -3.377 5.426 1.00 0.00 C ATOM 387 CG1 ILE A 28 6.166 -4.630 5.961 1.00 0.00 C ATOM 388 CG2 ILE A 28 8.089 -3.047 6.262 1.00 0.00 C ATOM 389 CD1 ILE A 28 5.893 -4.581 7.448 1.00 0.00 C ATOM 0 H ILE A 28 4.704 -2.472 3.706 1.00 0.00 H new ATOM 0 HA ILE A 28 5.615 -1.939 6.443 1.00 0.00 H new ATOM 0 HB ILE A 28 7.184 -3.573 4.403 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.223 -4.767 5.431 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.784 -5.500 5.742 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.770 -3.898 6.260 1.00 0.00 H new ATOM 0 HG22 ILE A 28 8.593 -2.177 5.840 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.784 -2.829 7.286 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.399 -5.502 7.758 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.834 -4.475 7.987 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.249 -3.731 7.672 1.00 0.00 H new ATOM 401 N CYS A 29 7.114 -0.105 5.603 1.00 0.00 N ATOM 402 CA CYS A 29 7.801 1.085 5.116 1.00 0.00 C ATOM 403 C CYS A 29 9.281 1.049 5.485 1.00 0.00 C ATOM 404 O CYS A 29 9.654 0.567 6.556 1.00 0.00 O ATOM 405 CB CYS A 29 7.151 2.345 5.691 1.00 0.00 C ATOM 406 SG CYS A 29 7.301 3.813 4.622 1.00 0.00 S ATOM 0 H CYS A 29 7.093 -0.193 6.619 1.00 0.00 H new ATOM 0 HA CYS A 29 7.717 1.104 4.029 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.094 2.146 5.871 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.603 2.565 6.658 1.00 0.00 H new ATOM 0 HG CYS A 29 6.733 3.576 3.477 1.00 0.00 H new ATOM 411 N LEU A 30 10.120 1.562 4.592 1.00 0.00 N ATOM 412 CA LEU A 30 11.560 1.590 4.823 1.00 0.00 C ATOM 413 C LEU A 30 12.064 3.024 4.948 1.00 0.00 C ATOM 414 O LEU A 30 13.040 3.291 5.649 1.00 0.00 O ATOM 415 CB LEU A 30 12.293 0.877 3.685 1.00 0.00 C ATOM 416 CG LEU A 30 11.748 -0.497 3.293 1.00 0.00 C ATOM 417 CD1 LEU A 30 11.987 -0.764 1.815 1.00 0.00 C ATOM 418 CD2 LEU A 30 12.385 -1.586 4.143 1.00 0.00 C ATOM 0 H LEU A 30 9.828 1.964 3.701 1.00 0.00 H new ATOM 0 HA LEU A 30 11.763 1.070 5.760 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.269 1.520 2.805 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.339 0.763 3.968 1.00 0.00 H new ATOM 0 HG LEU A 30 10.673 -0.505 3.474 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.593 -1.746 1.554 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.483 -0.001 1.221 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.057 -0.736 1.609 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.985 -2.557 3.850 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.465 -1.578 3.995 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.162 -1.404 5.194 1.00 0.00 H new ATOM 430 N TYR A 31 11.391 3.943 4.265 1.00 0.00 N ATOM 431 CA TYR A 31 11.771 5.351 4.299 1.00 0.00 C ATOM 432 C TYR A 31 11.789 5.875 5.732 1.00 0.00 C ATOM 433 O TYR A 31 10.756 5.927 6.398 1.00 0.00 O ATOM 434 CB TYR A 31 10.806 6.182 3.452 1.00 0.00 C ATOM 435 CG TYR A 31 11.418 7.452 2.906 1.00 0.00 C ATOM 436 CD1 TYR A 31 12.560 7.412 2.116 1.00 0.00 C ATOM 437 CD2 TYR A 31 10.855 8.692 3.180 1.00 0.00 C ATOM 438 CE1 TYR A 31 13.124 8.570 1.616 1.00 0.00 C ATOM 439 CE2 TYR A 31 11.410 9.855 2.683 1.00 0.00 C ATOM 440 CZ TYR A 31 12.545 9.788 1.902 1.00 0.00 C ATOM 441 OH TYR A 31 13.103 10.944 1.405 1.00 0.00 O ATOM 0 H TYR A 31 10.580 3.739 3.681 1.00 0.00 H new ATOM 0 HA TYR A 31 12.776 5.441 3.886 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.450 5.574 2.621 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.935 6.439 4.055 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.015 6.459 1.889 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.967 8.748 3.793 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.013 8.521 1.005 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.958 10.811 2.904 1.00 0.00 H new ATOM 0 HH TYR A 31 12.573 11.715 1.698 1.00 0.00 H new ATOM 451 N GLU A 32 12.972 6.264 6.198 1.00 0.00 N ATOM 452 CA GLU A 32 13.125 6.785 7.551 1.00 0.00 C ATOM 453 C GLU A 32 11.935 7.659 7.936 1.00 0.00 C ATOM 454 O GLU A 32 11.409 7.555 9.044 1.00 0.00 O ATOM 455 CB GLU A 32 14.422 7.590 7.668 1.00 0.00 C ATOM 456 CG GLU A 32 14.635 8.205 9.041 1.00 0.00 C ATOM 457 CD GLU A 32 15.328 7.259 10.002 1.00 0.00 C ATOM 458 OE1 GLU A 32 15.049 6.043 9.941 1.00 0.00 O ATOM 459 OE2 GLU A 32 16.148 7.734 10.815 1.00 0.00 O ATOM 0 H GLU A 32 13.837 6.228 5.659 1.00 0.00 H new ATOM 0 HA GLU A 32 13.168 5.938 8.236 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.265 6.940 7.436 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.416 8.384 6.921 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.228 9.114 8.940 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.671 8.498 9.457 1.00 0.00 H new ATOM 466 N GLN A 33 11.517 8.520 7.013 1.00 0.00 N ATOM 467 CA GLN A 33 10.390 9.412 7.256 1.00 0.00 C ATOM 468 C GLN A 33 9.091 8.625 7.389 1.00 0.00 C ATOM 469 O GLN A 33 8.256 8.925 8.242 1.00 0.00 O ATOM 470 CB GLN A 33 10.268 10.434 6.124 1.00 0.00 C ATOM 471 CG GLN A 33 11.054 11.712 6.370 1.00 0.00 C ATOM 472 CD GLN A 33 12.511 11.448 6.695 1.00 0.00 C ATOM 473 OE1 GLN A 33 13.224 10.805 5.925 1.00 0.00 O ATOM 474 NE2 GLN A 33 12.961 11.945 7.841 1.00 0.00 N ATOM 0 H GLN A 33 11.942 8.618 6.091 1.00 0.00 H new ATOM 0 HA GLN A 33 10.571 9.938 8.193 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.613 9.978 5.196 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.217 10.685 5.984 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.992 12.348 5.487 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.596 12.263 7.192 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.334 12.472 8.449 1.00 0.00 H new ATOM 0 HE22 GLN A 33 13.933 11.800 8.113 1.00 0.00 H new ATOM 483 N GLY A 34 8.926 7.616 6.539 1.00 0.00 N ATOM 484 CA GLY A 34 7.726 6.801 6.579 1.00 0.00 C ATOM 485 C GLY A 34 6.461 7.635 6.631 1.00 0.00 C ATOM 486 O GLY A 34 5.458 7.217 7.209 1.00 0.00 O ATOM 0 H GLY A 34 9.602 7.349 5.823 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.698 6.158 5.699 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.763 6.148 7.451 1.00 0.00 H new ATOM 490 N ARG A 35 6.509 8.818 6.027 1.00 0.00 N ATOM 491 CA ARG A 35 5.359 9.714 6.011 1.00 0.00 C ATOM 492 C ARG A 35 4.815 9.874 4.594 1.00 0.00 C ATOM 493 O ARG A 35 5.269 9.206 3.665 1.00 0.00 O ATOM 494 CB ARG A 35 5.742 11.081 6.579 1.00 0.00 C ATOM 495 CG ARG A 35 6.298 12.039 5.539 1.00 0.00 C ATOM 496 CD ARG A 35 6.952 13.249 6.188 1.00 0.00 C ATOM 497 NE ARG A 35 7.556 12.919 7.476 1.00 0.00 N ATOM 498 CZ ARG A 35 6.887 12.927 8.624 1.00 0.00 C ATOM 499 NH1 ARG A 35 5.600 13.245 8.644 1.00 0.00 N ATOM 500 NH2 ARG A 35 7.506 12.615 9.756 1.00 0.00 N ATOM 0 H ARG A 35 7.331 9.178 5.543 1.00 0.00 H new ATOM 0 HA ARG A 35 4.580 9.275 6.634 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.864 11.531 7.043 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.483 10.943 7.366 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.027 11.520 4.918 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.495 12.368 4.880 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.716 13.649 5.521 1.00 0.00 H new ATOM 0 HD3 ARG A 35 6.207 14.033 6.327 1.00 0.00 H new ATOM 0 HE ARG A 35 8.545 12.669 7.495 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.120 13.485 7.776 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.090 13.250 9.527 1.00 0.00 H new ATOM 0 HH21 ARG A 35 8.496 12.369 9.745 1.00 0.00 H new ATOM 0 HH22 ARG A 35 6.992 12.621 10.637 1.00 0.00 H new ATOM 514 N ASP A 36 3.841 10.764 4.437 1.00 0.00 N ATOM 515 CA ASP A 36 3.236 11.013 3.133 1.00 0.00 C ATOM 516 C ASP A 36 4.148 11.875 2.267 1.00 0.00 C ATOM 517 O ASP A 36 3.700 12.835 1.640 1.00 0.00 O ATOM 518 CB ASP A 36 1.877 11.694 3.300 1.00 0.00 C ATOM 519 CG ASP A 36 1.939 12.891 4.228 1.00 0.00 C ATOM 520 OD1 ASP A 36 1.873 12.692 5.459 1.00 0.00 O ATOM 521 OD2 ASP A 36 2.054 14.028 3.723 1.00 0.00 O ATOM 0 H ASP A 36 3.454 11.325 5.196 1.00 0.00 H new ATOM 0 HA ASP A 36 3.094 10.053 2.636 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.512 12.013 2.324 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.158 10.973 3.689 1.00 0.00 H new ATOM 526 N SER A 37 5.430 11.526 2.236 1.00 0.00 N ATOM 527 CA SER A 37 6.407 12.271 1.450 1.00 0.00 C ATOM 528 C SER A 37 6.943 11.421 0.302 1.00 0.00 C ATOM 529 O SER A 37 7.294 10.256 0.489 1.00 0.00 O ATOM 530 CB SER A 37 7.562 12.734 2.339 1.00 0.00 C ATOM 531 OG SER A 37 7.275 13.987 2.937 1.00 0.00 O ATOM 0 H SER A 37 5.817 10.732 2.746 1.00 0.00 H new ATOM 0 HA SER A 37 5.908 13.145 1.030 1.00 0.00 H new ATOM 0 HB2 SER A 37 7.748 11.991 3.115 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.473 12.811 1.746 1.00 0.00 H new ATOM 0 HG SER A 37 8.082 14.335 3.370 1.00 0.00 H new ATOM 537 N PHE A 38 7.002 12.012 -0.886 1.00 0.00 N ATOM 538 CA PHE A 38 7.494 11.310 -2.066 1.00 0.00 C ATOM 539 C PHE A 38 8.156 12.281 -3.040 1.00 0.00 C ATOM 540 O PHE A 38 7.954 13.491 -2.959 1.00 0.00 O ATOM 541 CB PHE A 38 6.347 10.574 -2.763 1.00 0.00 C ATOM 542 CG PHE A 38 5.405 9.894 -1.810 1.00 0.00 C ATOM 543 CD1 PHE A 38 4.362 10.595 -1.229 1.00 0.00 C ATOM 544 CD2 PHE A 38 5.564 8.554 -1.497 1.00 0.00 C ATOM 545 CE1 PHE A 38 3.493 9.973 -0.352 1.00 0.00 C ATOM 546 CE2 PHE A 38 4.698 7.926 -0.622 1.00 0.00 C ATOM 547 CZ PHE A 38 3.662 8.636 -0.048 1.00 0.00 C ATOM 0 H PHE A 38 6.715 12.976 -1.058 1.00 0.00 H new ATOM 0 HA PHE A 38 8.239 10.584 -1.741 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.786 11.284 -3.371 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.763 9.831 -3.443 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.226 11.640 -1.464 1.00 0.00 H new ATOM 0 HD2 PHE A 38 6.373 7.994 -1.942 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.684 10.531 0.095 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.831 6.880 -0.387 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.985 8.147 0.637 1.00 0.00 H new ATOM 557 N GLU A 39 8.949 11.738 -3.959 1.00 0.00 N ATOM 558 CA GLU A 39 9.642 12.556 -4.947 1.00 0.00 C ATOM 559 C GLU A 39 8.999 12.408 -6.323 1.00 0.00 C ATOM 560 O GLU A 39 8.067 11.625 -6.504 1.00 0.00 O ATOM 561 CB GLU A 39 11.120 12.166 -5.018 1.00 0.00 C ATOM 562 CG GLU A 39 12.000 12.938 -4.049 1.00 0.00 C ATOM 563 CD GLU A 39 12.049 12.302 -2.673 1.00 0.00 C ATOM 564 OE1 GLU A 39 12.260 11.074 -2.595 1.00 0.00 O ATOM 565 OE2 GLU A 39 11.875 13.033 -1.675 1.00 0.00 O ATOM 0 H GLU A 39 9.127 10.737 -4.040 1.00 0.00 H new ATOM 0 HA GLU A 39 9.563 13.598 -4.638 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.216 11.100 -4.813 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.482 12.329 -6.033 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.011 13.001 -4.453 1.00 0.00 H new ATOM 0 HG3 GLU A 39 11.628 13.959 -3.960 1.00 0.00 H new ATOM 572 N ASP A 40 9.504 13.167 -7.290 1.00 0.00 N ATOM 573 CA ASP A 40 8.981 13.121 -8.650 1.00 0.00 C ATOM 574 C ASP A 40 9.482 11.880 -9.384 1.00 0.00 C ATOM 575 O ASP A 40 8.780 11.321 -10.226 1.00 0.00 O ATOM 576 CB ASP A 40 9.385 14.380 -9.418 1.00 0.00 C ATOM 577 CG ASP A 40 8.369 14.765 -10.476 1.00 0.00 C ATOM 578 OD1 ASP A 40 7.975 13.883 -11.268 1.00 0.00 O ATOM 579 OD2 ASP A 40 7.969 15.947 -10.513 1.00 0.00 O ATOM 0 H ASP A 40 10.275 13.821 -7.157 1.00 0.00 H new ATOM 0 HA ASP A 40 7.894 13.073 -8.593 1.00 0.00 H new ATOM 0 HB2 ASP A 40 9.506 15.206 -8.717 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.354 14.218 -9.891 1.00 0.00 H new ATOM 584 N GLU A 41 10.699 11.457 -9.058 1.00 0.00 N ATOM 585 CA GLU A 41 11.293 10.284 -9.687 1.00 0.00 C ATOM 586 C GLU A 41 12.170 9.521 -8.698 1.00 0.00 C ATOM 587 O GLU A 41 13.132 10.065 -8.158 1.00 0.00 O ATOM 588 CB GLU A 41 12.120 10.696 -10.907 1.00 0.00 C ATOM 589 CG GLU A 41 11.280 11.030 -12.128 1.00 0.00 C ATOM 590 CD GLU A 41 12.007 11.929 -13.109 1.00 0.00 C ATOM 591 OE1 GLU A 41 13.204 11.680 -13.364 1.00 0.00 O ATOM 592 OE2 GLU A 41 11.381 12.880 -13.621 1.00 0.00 O ATOM 0 H GLU A 41 11.292 11.909 -8.362 1.00 0.00 H new ATOM 0 HA GLU A 41 10.485 9.628 -10.010 1.00 0.00 H new ATOM 0 HB2 GLU A 41 12.728 11.562 -10.647 1.00 0.00 H new ATOM 0 HB3 GLU A 41 12.807 9.888 -11.159 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.994 10.106 -12.631 1.00 0.00 H new ATOM 0 HG3 GLU A 41 10.359 11.517 -11.808 1.00 0.00 H new ATOM 599 N GLY A 42 11.830 8.257 -8.467 1.00 0.00 N ATOM 600 CA GLY A 42 12.595 7.440 -7.543 1.00 0.00 C ATOM 601 C GLY A 42 11.734 6.424 -6.819 1.00 0.00 C ATOM 602 O GLY A 42 10.507 6.458 -6.914 1.00 0.00 O ATOM 0 H GLY A 42 11.039 7.784 -8.903 1.00 0.00 H new ATOM 0 HA2 GLY A 42 13.383 6.921 -8.088 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.084 8.084 -6.812 1.00 0.00 H new ATOM 606 N ARG A 43 12.378 5.515 -6.093 1.00 0.00 N ATOM 607 CA ARG A 43 11.664 4.483 -5.352 1.00 0.00 C ATOM 608 C ARG A 43 10.648 5.103 -4.397 1.00 0.00 C ATOM 609 O ARG A 43 9.591 4.528 -4.141 1.00 0.00 O ATOM 610 CB ARG A 43 12.649 3.612 -4.570 1.00 0.00 C ATOM 611 CG ARG A 43 13.424 4.373 -3.507 1.00 0.00 C ATOM 612 CD ARG A 43 14.539 3.525 -2.915 1.00 0.00 C ATOM 613 NE ARG A 43 15.569 4.342 -2.280 1.00 0.00 N ATOM 614 CZ ARG A 43 16.775 3.885 -1.959 1.00 0.00 C ATOM 615 NH1 ARG A 43 17.099 2.625 -2.212 1.00 0.00 N ATOM 616 NH2 ARG A 43 17.659 4.690 -1.383 1.00 0.00 N ATOM 0 H ARG A 43 13.393 5.473 -6.003 1.00 0.00 H new ATOM 0 HA ARG A 43 11.130 3.861 -6.070 1.00 0.00 H new ATOM 0 HB2 ARG A 43 12.103 2.797 -4.095 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.354 3.160 -5.268 1.00 0.00 H new ATOM 0 HG2 ARG A 43 13.846 5.279 -3.942 1.00 0.00 H new ATOM 0 HG3 ARG A 43 12.744 4.687 -2.715 1.00 0.00 H new ATOM 0 HD2 ARG A 43 14.120 2.836 -2.182 1.00 0.00 H new ATOM 0 HD3 ARG A 43 14.990 2.919 -3.701 1.00 0.00 H new ATOM 0 HE ARG A 43 15.351 5.316 -2.071 1.00 0.00 H new ATOM 0 HH11 ARG A 43 16.422 2.003 -2.654 1.00 0.00 H new ATOM 0 HH12 ARG A 43 18.025 2.277 -1.965 1.00 0.00 H new ATOM 0 HH21 ARG A 43 17.413 5.660 -1.186 1.00 0.00 H new ATOM 0 HH22 ARG A 43 18.584 4.339 -1.137 1.00 0.00 H new ATOM 630 N TRP A 44 10.977 6.279 -3.875 1.00 0.00 N ATOM 631 CA TRP A 44 10.094 6.978 -2.948 1.00 0.00 C ATOM 632 C TRP A 44 9.093 7.848 -3.701 1.00 0.00 C ATOM 633 O TRP A 44 8.785 8.962 -3.278 1.00 0.00 O ATOM 634 CB TRP A 44 10.911 7.837 -1.982 1.00 0.00 C ATOM 635 CG TRP A 44 12.106 7.128 -1.421 1.00 0.00 C ATOM 636 CD1 TRP A 44 13.411 7.517 -1.518 1.00 0.00 C ATOM 637 CD2 TRP A 44 12.105 5.904 -0.677 1.00 0.00 C ATOM 638 NE1 TRP A 44 14.221 6.610 -0.879 1.00 0.00 N ATOM 639 CE2 TRP A 44 13.444 5.611 -0.354 1.00 0.00 C ATOM 640 CE3 TRP A 44 11.102 5.028 -0.251 1.00 0.00 C ATOM 641 CZ2 TRP A 44 13.804 4.480 0.373 1.00 0.00 C ATOM 642 CZ3 TRP A 44 11.461 3.906 0.471 1.00 0.00 C ATOM 643 CH2 TRP A 44 12.802 3.640 0.777 1.00 0.00 C ATOM 0 H TRP A 44 11.849 6.769 -4.078 1.00 0.00 H new ATOM 0 HA TRP A 44 9.541 6.231 -2.379 1.00 0.00 H new ATOM 0 HB2 TRP A 44 11.242 8.738 -2.499 1.00 0.00 H new ATOM 0 HB3 TRP A 44 10.270 8.158 -1.161 1.00 0.00 H new ATOM 0 HD1 TRP A 44 13.756 8.407 -2.023 1.00 0.00 H new ATOM 0 HE1 TRP A 44 15.237 6.670 -0.807 1.00 0.00 H new ATOM 0 HE3 TRP A 44 10.066 5.225 -0.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 14.837 4.273 0.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 10.695 3.222 0.805 1.00 0.00 H new ATOM 0 HH2 TRP A 44 13.050 2.754 1.343 1.00 0.00 H new ATOM 654 N ARG A 45 8.590 7.332 -4.817 1.00 0.00 N ATOM 655 CA ARG A 45 7.624 8.064 -5.629 1.00 0.00 C ATOM 656 C ARG A 45 6.197 7.645 -5.285 1.00 0.00 C ATOM 657 O ARG A 45 5.873 6.457 -5.275 1.00 0.00 O ATOM 658 CB ARG A 45 7.892 7.826 -7.116 1.00 0.00 C ATOM 659 CG ARG A 45 7.708 6.380 -7.545 1.00 0.00 C ATOM 660 CD ARG A 45 7.981 6.200 -9.030 1.00 0.00 C ATOM 661 NE ARG A 45 7.007 6.908 -9.855 1.00 0.00 N ATOM 662 CZ ARG A 45 6.806 6.647 -11.142 1.00 0.00 C ATOM 663 NH1 ARG A 45 7.508 5.700 -11.747 1.00 0.00 N ATOM 664 NH2 ARG A 45 5.901 7.335 -11.826 1.00 0.00 N ATOM 0 H ARG A 45 8.835 6.411 -5.180 1.00 0.00 H new ATOM 0 HA ARG A 45 7.735 9.126 -5.412 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.225 8.458 -7.702 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.911 8.138 -7.347 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.379 5.741 -6.971 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.691 6.059 -7.319 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.983 6.562 -9.261 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.961 5.138 -9.276 1.00 0.00 H new ATOM 0 HE ARG A 45 6.450 7.643 -9.420 1.00 0.00 H new ATOM 0 HH11 ARG A 45 8.205 5.169 -11.224 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.352 5.502 -12.735 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.359 8.065 -11.364 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.747 7.134 -12.814 1.00 0.00 H new ATOM 678 N LEU A 46 5.350 8.629 -5.004 1.00 0.00 N ATOM 679 CA LEU A 46 3.958 8.364 -4.659 1.00 0.00 C ATOM 680 C LEU A 46 3.261 7.583 -5.768 1.00 0.00 C ATOM 681 O LEU A 46 3.076 8.089 -6.875 1.00 0.00 O ATOM 682 CB LEU A 46 3.216 9.677 -4.401 1.00 0.00 C ATOM 683 CG LEU A 46 1.715 9.559 -4.138 1.00 0.00 C ATOM 684 CD1 LEU A 46 1.459 8.909 -2.787 1.00 0.00 C ATOM 685 CD2 LEU A 46 1.053 10.928 -4.206 1.00 0.00 C ATOM 0 H LEU A 46 5.603 9.617 -5.008 1.00 0.00 H new ATOM 0 HA LEU A 46 3.944 7.761 -3.751 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.677 10.169 -3.545 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.364 10.330 -5.261 1.00 0.00 H new ATOM 0 HG LEU A 46 1.279 8.927 -4.911 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.385 8.833 -2.617 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.899 7.912 -2.774 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.909 9.515 -2.001 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.015 10.825 -4.016 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.494 11.583 -3.454 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.206 11.357 -5.196 1.00 0.00 H new ATOM 697 N ILE A 47 2.875 6.348 -5.463 1.00 0.00 N ATOM 698 CA ILE A 47 2.196 5.499 -6.434 1.00 0.00 C ATOM 699 C ILE A 47 0.726 5.316 -6.071 1.00 0.00 C ATOM 700 O ILE A 47 0.396 4.929 -4.949 1.00 0.00 O ATOM 701 CB ILE A 47 2.864 4.115 -6.535 1.00 0.00 C ATOM 702 CG1 ILE A 47 4.354 4.265 -6.846 1.00 0.00 C ATOM 703 CG2 ILE A 47 2.177 3.272 -7.600 1.00 0.00 C ATOM 704 CD1 ILE A 47 5.014 2.975 -7.281 1.00 0.00 C ATOM 0 H ILE A 47 3.021 5.914 -4.552 1.00 0.00 H new ATOM 0 HA ILE A 47 2.270 6.001 -7.399 1.00 0.00 H new ATOM 0 HB ILE A 47 2.762 3.608 -5.576 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.480 5.011 -7.631 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.865 4.645 -5.961 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.660 2.297 -7.660 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.127 3.141 -7.339 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.251 3.773 -8.565 1.00 0.00 H new ATOM 0 HD11 ILE A 47 6.069 3.157 -7.485 1.00 0.00 H new ATOM 0 HD12 ILE A 47 4.920 2.233 -6.488 1.00 0.00 H new ATOM 0 HD13 ILE A 47 4.529 2.605 -8.184 1.00 0.00 H new ATOM 716 N LEU A 48 -0.152 5.596 -7.027 1.00 0.00 N ATOM 717 CA LEU A 48 -1.589 5.461 -6.810 1.00 0.00 C ATOM 718 C LEU A 48 -2.121 4.190 -7.463 1.00 0.00 C ATOM 719 O LEU A 48 -1.704 3.822 -8.562 1.00 0.00 O ATOM 720 CB LEU A 48 -2.325 6.681 -7.366 1.00 0.00 C ATOM 721 CG LEU A 48 -2.270 7.946 -6.510 1.00 0.00 C ATOM 722 CD1 LEU A 48 -3.054 9.071 -7.168 1.00 0.00 C ATOM 723 CD2 LEU A 48 -2.805 7.668 -5.113 1.00 0.00 C ATOM 0 H LEU A 48 0.105 5.918 -7.960 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.765 5.396 -5.736 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.912 6.913 -8.348 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.371 6.413 -7.515 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.229 8.258 -6.424 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.003 9.963 -6.544 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.627 9.288 -8.147 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.095 8.769 -7.285 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.758 8.580 -4.517 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.839 7.331 -5.180 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.201 6.894 -4.639 1.00 0.00 H new ATOM 735 N CYS A 49 -3.047 3.523 -6.782 1.00 0.00 N ATOM 736 CA CYS A 49 -3.638 2.294 -7.295 1.00 0.00 C ATOM 737 C CYS A 49 -3.994 2.437 -8.772 1.00 0.00 C ATOM 738 O CYS A 49 -4.195 3.546 -9.268 1.00 0.00 O ATOM 739 CB CYS A 49 -4.888 1.930 -6.491 1.00 0.00 C ATOM 740 SG CYS A 49 -5.896 0.611 -7.240 1.00 0.00 S ATOM 0 H CYS A 49 -3.404 3.814 -5.872 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.903 1.496 -7.192 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.586 1.618 -5.491 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.504 2.822 -6.374 1.00 0.00 H new ATOM 0 HG CYS A 49 -6.676 0.095 -6.337 1.00 0.00 H new ATOM 745 N ALA A 50 -4.070 1.308 -9.469 1.00 0.00 N ATOM 746 CA ALA A 50 -4.404 1.307 -10.888 1.00 0.00 C ATOM 747 C ALA A 50 -5.877 0.976 -11.105 1.00 0.00 C ATOM 748 O ALA A 50 -6.538 1.568 -11.960 1.00 0.00 O ATOM 749 CB ALA A 50 -3.523 0.319 -11.637 1.00 0.00 C ATOM 0 H ALA A 50 -3.905 0.382 -9.074 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.222 2.308 -11.279 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.784 0.329 -12.695 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.477 0.602 -11.518 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.676 -0.683 -11.235 1.00 0.00 H new ATOM 755 N THR A 51 -6.386 0.026 -10.328 1.00 0.00 N ATOM 756 CA THR A 51 -7.780 -0.385 -10.436 1.00 0.00 C ATOM 757 C THR A 51 -8.721 0.779 -10.147 1.00 0.00 C ATOM 758 O THR A 51 -9.342 1.329 -11.057 1.00 0.00 O ATOM 759 CB THR A 51 -8.101 -1.542 -9.472 1.00 0.00 C ATOM 760 OG1 THR A 51 -7.297 -2.683 -9.790 1.00 0.00 O ATOM 761 CG2 THR A 51 -9.574 -1.917 -9.548 1.00 0.00 C ATOM 0 H THR A 51 -5.853 -0.474 -9.616 1.00 0.00 H new ATOM 0 HA THR A 51 -7.931 -0.724 -11.461 1.00 0.00 H new ATOM 0 HB THR A 51 -7.878 -1.212 -8.457 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.506 -3.413 -9.171 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.777 -2.736 -8.858 1.00 0.00 H new ATOM 0 HG22 THR A 51 -10.183 -1.055 -9.277 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.818 -2.229 -10.564 1.00 0.00 H new ATOM 769 N CYS A 52 -8.821 1.151 -8.875 1.00 0.00 N ATOM 770 CA CYS A 52 -9.686 2.250 -8.466 1.00 0.00 C ATOM 771 C CYS A 52 -8.916 3.568 -8.441 1.00 0.00 C ATOM 772 O CYS A 52 -9.466 4.626 -8.744 1.00 0.00 O ATOM 773 CB CYS A 52 -10.283 1.969 -7.085 1.00 0.00 C ATOM 774 SG CYS A 52 -9.059 1.946 -5.736 1.00 0.00 S ATOM 0 H CYS A 52 -8.313 0.707 -8.110 1.00 0.00 H new ATOM 0 HA CYS A 52 -10.493 2.335 -9.193 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -11.036 2.726 -6.865 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -10.796 1.008 -7.112 1.00 0.00 H new ATOM 0 HG CYS A 52 -7.901 1.590 -6.207 1.00 0.00 H new ATOM 779 N GLY A 53 -7.640 3.494 -8.077 1.00 0.00 N ATOM 780 CA GLY A 53 -6.815 4.687 -8.019 1.00 0.00 C ATOM 781 C GLY A 53 -7.179 5.588 -6.856 1.00 0.00 C ATOM 782 O GLY A 53 -7.407 6.784 -7.036 1.00 0.00 O ATOM 0 H GLY A 53 -7.162 2.630 -7.821 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.768 4.397 -7.936 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -6.919 5.242 -8.951 1.00 0.00 H new ATOM 786 N SER A 54 -7.236 5.013 -5.659 1.00 0.00 N ATOM 787 CA SER A 54 -7.581 5.771 -4.462 1.00 0.00 C ATOM 788 C SER A 54 -6.430 5.760 -3.461 1.00 0.00 C ATOM 789 O SER A 54 -6.068 6.796 -2.902 1.00 0.00 O ATOM 790 CB SER A 54 -8.841 5.195 -3.813 1.00 0.00 C ATOM 791 OG SER A 54 -9.997 5.523 -4.564 1.00 0.00 O ATOM 0 H SER A 54 -7.048 4.024 -5.492 1.00 0.00 H new ATOM 0 HA SER A 54 -7.772 6.802 -4.758 1.00 0.00 H new ATOM 0 HB2 SER A 54 -8.750 4.112 -3.734 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.941 5.582 -2.799 1.00 0.00 H new ATOM 0 HG SER A 54 -10.788 5.142 -4.129 1.00 0.00 H new ATOM 797 N HIS A 55 -5.857 4.581 -3.241 1.00 0.00 N ATOM 798 CA HIS A 55 -4.745 4.434 -2.308 1.00 0.00 C ATOM 799 C HIS A 55 -3.477 5.069 -2.869 1.00 0.00 C ATOM 800 O HIS A 55 -3.333 5.225 -4.081 1.00 0.00 O ATOM 801 CB HIS A 55 -4.498 2.955 -2.005 1.00 0.00 C ATOM 802 CG HIS A 55 -5.660 2.277 -1.346 1.00 0.00 C ATOM 803 ND1 HIS A 55 -5.514 1.318 -0.366 1.00 0.00 N ATOM 804 CD2 HIS A 55 -6.993 2.426 -1.530 1.00 0.00 C ATOM 805 CE1 HIS A 55 -6.707 0.904 0.023 1.00 0.00 C ATOM 806 NE2 HIS A 55 -7.621 1.561 -0.668 1.00 0.00 N ATOM 0 H HIS A 55 -6.144 3.714 -3.696 1.00 0.00 H new ATOM 0 HA HIS A 55 -5.009 4.948 -1.383 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.264 2.436 -2.935 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.623 2.866 -1.361 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -7.473 3.099 -2.225 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -6.902 0.156 0.777 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -8.630 1.445 -0.576 1.00 0.00 H new ATOM 815 N GLY A 56 -2.559 5.434 -1.979 1.00 0.00 N ATOM 816 CA GLY A 56 -1.315 6.048 -2.405 1.00 0.00 C ATOM 817 C GLY A 56 -0.175 5.777 -1.444 1.00 0.00 C ATOM 818 O GLY A 56 -0.242 6.144 -0.270 1.00 0.00 O ATOM 0 H GLY A 56 -2.655 5.315 -0.970 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -1.049 5.674 -3.394 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.458 7.124 -2.499 1.00 0.00 H new ATOM 822 N THR A 57 0.875 5.131 -1.941 1.00 0.00 N ATOM 823 CA THR A 57 2.033 4.809 -1.117 1.00 0.00 C ATOM 824 C THR A 57 3.305 4.748 -1.956 1.00 0.00 C ATOM 825 O THR A 57 3.251 4.776 -3.186 1.00 0.00 O ATOM 826 CB THR A 57 1.848 3.464 -0.389 1.00 0.00 C ATOM 827 OG1 THR A 57 2.819 3.334 0.655 1.00 0.00 O ATOM 828 CG2 THR A 57 1.981 2.300 -1.359 1.00 0.00 C ATOM 0 H THR A 57 0.947 4.821 -2.910 1.00 0.00 H new ATOM 0 HA THR A 57 2.126 5.605 -0.378 1.00 0.00 H new ATOM 0 HB THR A 57 0.847 3.445 0.042 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.555 2.764 0.348 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.847 1.361 -0.822 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.221 2.385 -2.136 1.00 0.00 H new ATOM 0 HG23 THR A 57 2.971 2.318 -1.816 1.00 0.00 H new ATOM 836 N HIS A 58 4.449 4.664 -1.283 1.00 0.00 N ATOM 837 CA HIS A 58 5.735 4.598 -1.968 1.00 0.00 C ATOM 838 C HIS A 58 5.795 3.389 -2.896 1.00 0.00 C ATOM 839 O HIS A 58 4.820 2.649 -3.030 1.00 0.00 O ATOM 840 CB HIS A 58 6.875 4.532 -0.951 1.00 0.00 C ATOM 841 CG HIS A 58 6.748 5.533 0.156 1.00 0.00 C ATOM 842 ND1 HIS A 58 5.887 5.371 1.221 1.00 0.00 N ATOM 843 CD2 HIS A 58 7.381 6.711 0.362 1.00 0.00 C ATOM 844 CE1 HIS A 58 5.994 6.408 2.032 1.00 0.00 C ATOM 845 NE2 HIS A 58 6.895 7.236 1.534 1.00 0.00 N ATOM 0 H HIS A 58 4.511 4.640 -0.265 1.00 0.00 H new ATOM 0 HA HIS A 58 5.846 5.501 -2.569 1.00 0.00 H new ATOM 0 HB2 HIS A 58 6.911 3.531 -0.522 1.00 0.00 H new ATOM 0 HB3 HIS A 58 7.822 4.692 -1.467 1.00 0.00 H new ATOM 0 HD2 HIS A 58 8.130 7.156 -0.277 1.00 0.00 H new ATOM 0 HE1 HIS A 58 5.439 6.554 2.947 1.00 0.00 H new ATOM 0 HE2 HIS A 58 7.183 8.121 1.952 1.00 0.00 H new ATOM 853 N ARG A 59 6.944 3.196 -3.535 1.00 0.00 N ATOM 854 CA ARG A 59 7.130 2.078 -4.452 1.00 0.00 C ATOM 855 C ARG A 59 7.651 0.849 -3.713 1.00 0.00 C ATOM 856 O ARG A 59 6.984 -0.184 -3.658 1.00 0.00 O ATOM 857 CB ARG A 59 8.100 2.464 -5.571 1.00 0.00 C ATOM 858 CG ARG A 59 8.017 1.558 -6.788 1.00 0.00 C ATOM 859 CD ARG A 59 8.880 0.317 -6.619 1.00 0.00 C ATOM 860 NE ARG A 59 10.304 0.641 -6.591 1.00 0.00 N ATOM 861 CZ ARG A 59 10.988 1.041 -7.657 1.00 0.00 C ATOM 862 NH1 ARG A 59 10.381 1.167 -8.829 1.00 0.00 N ATOM 863 NH2 ARG A 59 12.282 1.318 -7.551 1.00 0.00 N ATOM 0 H ARG A 59 7.760 3.799 -3.435 1.00 0.00 H new ATOM 0 HA ARG A 59 6.162 1.834 -4.889 1.00 0.00 H new ATOM 0 HB2 ARG A 59 7.898 3.490 -5.878 1.00 0.00 H new ATOM 0 HB3 ARG A 59 9.118 2.443 -5.181 1.00 0.00 H new ATOM 0 HG2 ARG A 59 6.981 1.262 -6.953 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.337 2.107 -7.674 1.00 0.00 H new ATOM 0 HD2 ARG A 59 8.606 -0.192 -5.695 1.00 0.00 H new ATOM 0 HD3 ARG A 59 8.682 -0.377 -7.436 1.00 0.00 H new ATOM 0 HE ARG A 59 10.800 0.555 -5.704 1.00 0.00 H new ATOM 0 HH11 ARG A 59 9.387 0.957 -8.914 1.00 0.00 H new ATOM 0 HH12 ARG A 59 10.909 1.474 -9.646 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.752 1.224 -6.650 1.00 0.00 H new ATOM 0 HH22 ARG A 59 12.807 1.625 -8.370 1.00 0.00 H new ATOM 877 N ASP A 60 8.847 0.969 -3.147 1.00 0.00 N ATOM 878 CA ASP A 60 9.458 -0.131 -2.411 1.00 0.00 C ATOM 879 C ASP A 60 8.663 -0.448 -1.148 1.00 0.00 C ATOM 880 O ASP A 60 8.729 -1.560 -0.623 1.00 0.00 O ATOM 881 CB ASP A 60 10.903 0.213 -2.045 1.00 0.00 C ATOM 882 CG ASP A 60 11.752 -1.023 -1.818 1.00 0.00 C ATOM 883 OD1 ASP A 60 11.284 -1.945 -1.119 1.00 0.00 O ATOM 884 OD2 ASP A 60 12.886 -1.067 -2.341 1.00 0.00 O ATOM 0 H ASP A 60 9.412 1.817 -3.184 1.00 0.00 H new ATOM 0 HA ASP A 60 9.453 -1.012 -3.053 1.00 0.00 H new ATOM 0 HB2 ASP A 60 11.344 0.812 -2.842 1.00 0.00 H new ATOM 0 HB3 ASP A 60 10.911 0.826 -1.144 1.00 0.00 H new ATOM 889 N CYS A 61 7.911 0.535 -0.666 1.00 0.00 N ATOM 890 CA CYS A 61 7.103 0.363 0.536 1.00 0.00 C ATOM 891 C CYS A 61 5.979 -0.641 0.295 1.00 0.00 C ATOM 892 O CYS A 61 5.635 -1.426 1.179 1.00 0.00 O ATOM 893 CB CYS A 61 6.518 1.705 0.979 1.00 0.00 C ATOM 894 SG CYS A 61 5.640 1.642 2.574 1.00 0.00 S ATOM 0 H CYS A 61 7.844 1.460 -1.090 1.00 0.00 H new ATOM 0 HA CYS A 61 7.748 -0.022 1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.324 2.436 1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.831 2.061 0.212 1.00 0.00 H new ATOM 0 HG CYS A 61 5.670 0.428 3.038 1.00 0.00 H new ATOM 899 N SER A 62 5.411 -0.608 -0.906 1.00 0.00 N ATOM 900 CA SER A 62 4.324 -1.512 -1.262 1.00 0.00 C ATOM 901 C SER A 62 4.863 -2.887 -1.644 1.00 0.00 C ATOM 902 O SER A 62 4.153 -3.702 -2.233 1.00 0.00 O ATOM 903 CB SER A 62 3.508 -0.932 -2.419 1.00 0.00 C ATOM 904 OG SER A 62 2.324 -1.679 -2.634 1.00 0.00 O ATOM 0 H SER A 62 5.685 0.035 -1.649 1.00 0.00 H new ATOM 0 HA SER A 62 3.678 -1.624 -0.391 1.00 0.00 H new ATOM 0 HB2 SER A 62 3.253 0.106 -2.204 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.110 -0.930 -3.328 1.00 0.00 H new ATOM 0 HG SER A 62 1.901 -1.389 -3.469 1.00 0.00 H new ATOM 910 N SER A 63 6.123 -3.137 -1.305 1.00 0.00 N ATOM 911 CA SER A 63 6.760 -4.411 -1.615 1.00 0.00 C ATOM 912 C SER A 63 6.572 -4.768 -3.086 1.00 0.00 C ATOM 913 O SER A 63 6.093 -5.854 -3.418 1.00 0.00 O ATOM 914 CB SER A 63 6.187 -5.521 -0.732 1.00 0.00 C ATOM 915 OG SER A 63 7.027 -6.662 -0.736 1.00 0.00 O ATOM 0 H SER A 63 6.723 -2.474 -0.815 1.00 0.00 H new ATOM 0 HA SER A 63 7.827 -4.313 -1.416 1.00 0.00 H new ATOM 0 HB2 SER A 63 6.071 -5.155 0.288 1.00 0.00 H new ATOM 0 HB3 SER A 63 5.194 -5.796 -1.087 1.00 0.00 H new ATOM 0 HG SER A 63 7.143 -6.980 -1.656 1.00 0.00 H new ATOM 921 N LEU A 64 6.953 -3.848 -3.965 1.00 0.00 N ATOM 922 CA LEU A 64 6.827 -4.064 -5.403 1.00 0.00 C ATOM 923 C LEU A 64 8.184 -4.366 -6.029 1.00 0.00 C ATOM 924 O LEU A 64 9.191 -4.475 -5.329 1.00 0.00 O ATOM 925 CB LEU A 64 6.206 -2.835 -6.070 1.00 0.00 C ATOM 926 CG LEU A 64 4.840 -2.401 -5.539 1.00 0.00 C ATOM 927 CD1 LEU A 64 4.518 -0.984 -5.989 1.00 0.00 C ATOM 928 CD2 LEU A 64 3.757 -3.367 -5.998 1.00 0.00 C ATOM 0 H LEU A 64 7.352 -2.945 -3.708 1.00 0.00 H new ATOM 0 HA LEU A 64 6.176 -4.924 -5.561 1.00 0.00 H new ATOM 0 HB2 LEU A 64 6.898 -1.999 -5.962 1.00 0.00 H new ATOM 0 HB3 LEU A 64 6.112 -3.035 -7.137 1.00 0.00 H new ATOM 0 HG LEU A 64 4.874 -2.416 -4.450 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.542 -0.692 -5.602 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.278 -0.300 -5.610 1.00 0.00 H new ATOM 0 HD13 LEU A 64 4.503 -0.943 -7.078 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.791 -3.042 -5.610 1.00 0.00 H new ATOM 0 HD22 LEU A 64 3.723 -3.385 -7.087 1.00 0.00 H new ATOM 0 HD23 LEU A 64 3.980 -4.367 -5.625 1.00 0.00 H new ATOM 940 N ARG A 65 8.204 -4.497 -7.351 1.00 0.00 N ATOM 941 CA ARG A 65 9.438 -4.785 -8.072 1.00 0.00 C ATOM 942 C ARG A 65 9.997 -3.522 -8.721 1.00 0.00 C ATOM 943 O ARG A 65 9.277 -2.557 -8.980 1.00 0.00 O ATOM 944 CB ARG A 65 9.193 -5.853 -9.139 1.00 0.00 C ATOM 945 CG ARG A 65 9.127 -7.266 -8.582 1.00 0.00 C ATOM 946 CD ARG A 65 8.643 -8.256 -9.630 1.00 0.00 C ATOM 947 NE ARG A 65 7.954 -9.395 -9.031 1.00 0.00 N ATOM 948 CZ ARG A 65 7.192 -10.239 -9.719 1.00 0.00 C ATOM 949 NH1 ARG A 65 7.024 -10.072 -11.023 1.00 0.00 N ATOM 950 NH2 ARG A 65 6.598 -11.252 -9.102 1.00 0.00 N ATOM 0 H ARG A 65 7.379 -4.408 -7.945 1.00 0.00 H new ATOM 0 HA ARG A 65 10.169 -5.158 -7.355 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.259 -5.631 -9.656 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.989 -5.801 -9.882 1.00 0.00 H new ATOM 0 HG2 ARG A 65 10.113 -7.564 -8.226 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.458 -7.288 -7.722 1.00 0.00 H new ATOM 0 HD2 ARG A 65 7.971 -7.750 -10.323 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.493 -8.612 -10.212 1.00 0.00 H new ATOM 0 HE ARG A 65 8.063 -9.552 -8.029 1.00 0.00 H new ATOM 0 HH11 ARG A 65 7.480 -9.295 -11.501 1.00 0.00 H new ATOM 0 HH12 ARG A 65 6.439 -10.721 -11.549 1.00 0.00 H new ATOM 0 HH21 ARG A 65 6.726 -11.384 -8.099 1.00 0.00 H new ATOM 0 HH22 ARG A 65 6.013 -11.899 -9.631 1.00 0.00 H new ATOM 964 N PRO A 66 11.311 -3.525 -8.989 1.00 0.00 N ATOM 965 CA PRO A 66 11.995 -2.387 -9.611 1.00 0.00 C ATOM 966 C PRO A 66 11.597 -2.199 -11.071 1.00 0.00 C ATOM 967 O PRO A 66 12.012 -1.239 -11.718 1.00 0.00 O ATOM 968 CB PRO A 66 13.475 -2.762 -9.504 1.00 0.00 C ATOM 969 CG PRO A 66 13.486 -4.250 -9.437 1.00 0.00 C ATOM 970 CD PRO A 66 12.230 -4.640 -8.707 1.00 0.00 C ATOM 0 HA PRO A 66 11.744 -1.444 -9.125 1.00 0.00 H new ATOM 0 HB2 PRO A 66 14.038 -2.401 -10.365 1.00 0.00 H new ATOM 0 HB3 PRO A 66 13.931 -2.323 -8.617 1.00 0.00 H new ATOM 0 HG2 PRO A 66 13.508 -4.686 -10.436 1.00 0.00 H new ATOM 0 HG3 PRO A 66 14.371 -4.611 -8.912 1.00 0.00 H new ATOM 0 HD2 PRO A 66 11.833 -5.589 -9.068 1.00 0.00 H new ATOM 0 HD3 PRO A 66 12.406 -4.755 -7.637 1.00 0.00 H new ATOM 978 N ASN A 67 10.791 -3.123 -11.584 1.00 0.00 N ATOM 979 CA ASN A 67 10.337 -3.058 -12.968 1.00 0.00 C ATOM 980 C ASN A 67 8.828 -3.260 -13.056 1.00 0.00 C ATOM 981 O ASN A 67 8.330 -3.904 -13.980 1.00 0.00 O ATOM 982 CB ASN A 67 11.055 -4.114 -13.811 1.00 0.00 C ATOM 983 CG ASN A 67 11.182 -3.704 -15.266 1.00 0.00 C ATOM 984 OD1 ASN A 67 12.111 -2.988 -15.641 1.00 0.00 O ATOM 985 ND2 ASN A 67 10.247 -4.157 -16.092 1.00 0.00 N ATOM 0 H ASN A 67 10.439 -3.925 -11.062 1.00 0.00 H new ATOM 0 HA ASN A 67 10.575 -2.068 -13.357 1.00 0.00 H new ATOM 0 HB2 ASN A 67 12.048 -4.291 -13.398 1.00 0.00 H new ATOM 0 HB3 ASN A 67 10.511 -5.057 -13.748 1.00 0.00 H new ATOM 0 HD21 ASN A 67 10.280 -3.914 -17.082 1.00 0.00 H new ATOM 0 HD22 ASN A 67 9.495 -4.748 -15.737 1.00 0.00 H new ATOM 992 N SER A 68 8.104 -2.705 -12.089 1.00 0.00 N ATOM 993 CA SER A 68 6.652 -2.827 -12.055 1.00 0.00 C ATOM 994 C SER A 68 5.992 -1.666 -12.794 1.00 0.00 C ATOM 995 O SER A 68 6.338 -0.504 -12.583 1.00 0.00 O ATOM 996 CB SER A 68 6.156 -2.873 -10.608 1.00 0.00 C ATOM 997 OG SER A 68 4.755 -3.076 -10.555 1.00 0.00 O ATOM 0 H SER A 68 8.500 -2.166 -11.319 1.00 0.00 H new ATOM 0 HA SER A 68 6.378 -3.756 -12.555 1.00 0.00 H new ATOM 0 HB2 SER A 68 6.663 -3.675 -10.072 1.00 0.00 H new ATOM 0 HB3 SER A 68 6.411 -1.941 -10.103 1.00 0.00 H new ATOM 0 HG SER A 68 4.464 -3.103 -9.620 1.00 0.00 H new ATOM 1003 N LYS A 69 5.039 -1.991 -13.661 1.00 0.00 N ATOM 1004 CA LYS A 69 4.328 -0.977 -14.432 1.00 0.00 C ATOM 1005 C LYS A 69 3.375 -0.186 -13.541 1.00 0.00 C ATOM 1006 O LYS A 69 3.546 1.017 -13.346 1.00 0.00 O ATOM 1007 CB LYS A 69 3.550 -1.630 -15.576 1.00 0.00 C ATOM 1008 CG LYS A 69 4.389 -1.879 -16.818 1.00 0.00 C ATOM 1009 CD LYS A 69 3.543 -1.844 -18.079 1.00 0.00 C ATOM 1010 CE LYS A 69 4.385 -2.084 -19.322 1.00 0.00 C ATOM 1011 NZ LYS A 69 3.547 -2.183 -20.550 1.00 0.00 N ATOM 0 H LYS A 69 4.741 -2.948 -13.848 1.00 0.00 H new ATOM 0 HA LYS A 69 5.064 -0.289 -14.848 1.00 0.00 H new ATOM 0 HB2 LYS A 69 3.138 -2.578 -15.230 1.00 0.00 H new ATOM 0 HB3 LYS A 69 2.706 -0.993 -15.840 1.00 0.00 H new ATOM 0 HG2 LYS A 69 5.174 -1.126 -16.885 1.00 0.00 H new ATOM 0 HG3 LYS A 69 4.882 -2.848 -16.737 1.00 0.00 H new ATOM 0 HD2 LYS A 69 2.762 -2.602 -18.016 1.00 0.00 H new ATOM 0 HD3 LYS A 69 3.044 -0.878 -18.157 1.00 0.00 H new ATOM 0 HE2 LYS A 69 5.103 -1.272 -19.437 1.00 0.00 H new ATOM 0 HE3 LYS A 69 4.960 -3.002 -19.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 4.158 -2.347 -21.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 2.879 -2.974 -20.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 3.018 -1.297 -20.681 1.00 0.00 H new ATOM 1025 N LYS A 70 2.371 -0.870 -13.003 1.00 0.00 N ATOM 1026 CA LYS A 70 1.391 -0.233 -12.131 1.00 0.00 C ATOM 1027 C LYS A 70 1.140 -1.078 -10.886 1.00 0.00 C ATOM 1028 O LYS A 70 1.387 -2.284 -10.883 1.00 0.00 O ATOM 1029 CB LYS A 70 0.077 -0.010 -12.883 1.00 0.00 C ATOM 1030 CG LYS A 70 0.032 1.298 -13.653 1.00 0.00 C ATOM 1031 CD LYS A 70 -1.397 1.715 -13.961 1.00 0.00 C ATOM 1032 CE LYS A 70 -1.996 2.531 -12.826 1.00 0.00 C ATOM 1033 NZ LYS A 70 -1.407 3.896 -12.753 1.00 0.00 N ATOM 0 H LYS A 70 2.214 -1.866 -13.156 1.00 0.00 H new ATOM 0 HA LYS A 70 1.792 0.731 -11.819 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.080 -0.836 -13.577 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -0.748 -0.031 -12.171 1.00 0.00 H new ATOM 0 HG2 LYS A 70 0.523 2.080 -13.073 1.00 0.00 H new ATOM 0 HG3 LYS A 70 0.590 1.193 -14.583 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -1.416 2.300 -14.881 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -2.007 0.828 -14.134 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -3.074 2.608 -12.964 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -1.832 2.014 -11.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -2.028 4.513 -12.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -0.471 3.846 -12.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -1.310 4.284 -13.713 1.00 0.00 H new ATOM 1047 N TRP A 71 0.646 -0.438 -9.832 1.00 0.00 N ATOM 1048 CA TRP A 71 0.360 -1.132 -8.582 1.00 0.00 C ATOM 1049 C TRP A 71 -1.089 -0.916 -8.159 1.00 0.00 C ATOM 1050 O TRP A 71 -1.662 0.146 -8.399 1.00 0.00 O ATOM 1051 CB TRP A 71 1.304 -0.650 -7.479 1.00 0.00 C ATOM 1052 CG TRP A 71 0.702 -0.723 -6.109 1.00 0.00 C ATOM 1053 CD1 TRP A 71 0.760 -1.778 -5.243 1.00 0.00 C ATOM 1054 CD2 TRP A 71 -0.050 0.300 -5.447 1.00 0.00 C ATOM 1055 NE1 TRP A 71 0.090 -1.472 -4.084 1.00 0.00 N ATOM 1056 CE2 TRP A 71 -0.415 -0.203 -4.183 1.00 0.00 C ATOM 1057 CE3 TRP A 71 -0.448 1.593 -5.798 1.00 0.00 C ATOM 1058 CZ2 TRP A 71 -1.160 0.542 -3.272 1.00 0.00 C ATOM 1059 CZ3 TRP A 71 -1.187 2.331 -4.893 1.00 0.00 C ATOM 1060 CH2 TRP A 71 -1.536 1.804 -3.642 1.00 0.00 C ATOM 0 H TRP A 71 0.435 0.560 -9.818 1.00 0.00 H new ATOM 0 HA TRP A 71 0.517 -2.199 -8.743 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.213 -1.250 -7.501 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.597 0.380 -7.685 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.259 -2.715 -5.441 1.00 0.00 H new ATOM 0 HE1 TRP A 71 -0.015 -2.090 -3.279 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.183 2.008 -6.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.431 0.138 -2.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -1.501 3.331 -5.154 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.113 2.406 -2.956 1.00 0.00 H new ATOM 1071 N GLU A 72 -1.675 -1.929 -7.528 1.00 0.00 N ATOM 1072 CA GLU A 72 -3.057 -1.848 -7.072 1.00 0.00 C ATOM 1073 C GLU A 72 -3.138 -1.978 -5.554 1.00 0.00 C ATOM 1074 O GLU A 72 -2.373 -2.724 -4.942 1.00 0.00 O ATOM 1075 CB GLU A 72 -3.901 -2.939 -7.735 1.00 0.00 C ATOM 1076 CG GLU A 72 -4.182 -2.683 -9.206 1.00 0.00 C ATOM 1077 CD GLU A 72 -4.311 -3.963 -10.007 1.00 0.00 C ATOM 1078 OE1 GLU A 72 -4.863 -4.947 -9.470 1.00 0.00 O ATOM 1079 OE2 GLU A 72 -3.861 -3.982 -11.172 1.00 0.00 O ATOM 0 H GLU A 72 -1.214 -2.815 -7.321 1.00 0.00 H new ATOM 0 HA GLU A 72 -3.450 -0.872 -7.357 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -3.388 -3.895 -7.633 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -4.848 -3.027 -7.203 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -5.101 -2.105 -9.301 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -3.379 -2.076 -9.625 1.00 0.00 H new ATOM 1086 N CYS A 73 -4.071 -1.247 -4.952 1.00 0.00 N ATOM 1087 CA CYS A 73 -4.253 -1.278 -3.506 1.00 0.00 C ATOM 1088 C CYS A 73 -4.562 -2.694 -3.028 1.00 0.00 C ATOM 1089 O CYS A 73 -4.687 -3.618 -3.830 1.00 0.00 O ATOM 1090 CB CYS A 73 -5.380 -0.330 -3.093 1.00 0.00 C ATOM 1091 SG CYS A 73 -7.027 -0.827 -3.691 1.00 0.00 S ATOM 0 H CYS A 73 -4.713 -0.626 -5.444 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.324 -0.951 -3.040 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -5.405 -0.265 -2.005 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -5.156 0.669 -3.467 1.00 0.00 H new ATOM 0 HG CYS A 73 -6.945 -1.191 -4.936 1.00 0.00 H new ATOM 1096 N ASN A 74 -4.685 -2.855 -1.714 1.00 0.00 N ATOM 1097 CA ASN A 74 -4.980 -4.157 -1.128 1.00 0.00 C ATOM 1098 C ASN A 74 -6.393 -4.608 -1.486 1.00 0.00 C ATOM 1099 O ASN A 74 -6.578 -5.581 -2.215 1.00 0.00 O ATOM 1100 CB ASN A 74 -4.819 -4.104 0.393 1.00 0.00 C ATOM 1101 CG ASN A 74 -5.528 -5.249 1.090 1.00 0.00 C ATOM 1102 OD1 ASN A 74 -5.411 -6.405 0.683 1.00 0.00 O ATOM 1103 ND2 ASN A 74 -6.268 -4.931 2.145 1.00 0.00 N ATOM 0 H ASN A 74 -4.585 -2.100 -1.036 1.00 0.00 H new ATOM 0 HA ASN A 74 -4.273 -4.879 -1.536 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -3.759 -4.130 0.644 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -5.212 -3.157 0.764 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -6.769 -5.659 2.655 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -6.336 -3.959 2.446 1.00 0.00 H new ATOM 1110 N GLU A 75 -7.385 -3.892 -0.967 1.00 0.00 N ATOM 1111 CA GLU A 75 -8.782 -4.218 -1.232 1.00 0.00 C ATOM 1112 C GLU A 75 -8.971 -4.665 -2.679 1.00 0.00 C ATOM 1113 O GLU A 75 -9.836 -5.489 -2.978 1.00 0.00 O ATOM 1114 CB GLU A 75 -9.675 -3.012 -0.939 1.00 0.00 C ATOM 1115 CG GLU A 75 -9.575 -1.912 -1.982 1.00 0.00 C ATOM 1116 CD GLU A 75 -10.816 -1.042 -2.034 1.00 0.00 C ATOM 1117 OE1 GLU A 75 -11.165 -0.445 -0.994 1.00 0.00 O ATOM 1118 OE2 GLU A 75 -11.437 -0.957 -3.113 1.00 0.00 O ATOM 0 H GLU A 75 -7.248 -3.083 -0.361 1.00 0.00 H new ATOM 0 HA GLU A 75 -9.067 -5.040 -0.575 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -10.711 -3.345 -0.873 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -9.409 -2.602 0.035 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -8.708 -1.288 -1.765 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -9.408 -2.360 -2.962 1.00 0.00 H new ATOM 1125 N CYS A 76 -8.155 -4.116 -3.573 1.00 0.00 N ATOM 1126 CA CYS A 76 -8.232 -4.455 -4.989 1.00 0.00 C ATOM 1127 C CYS A 76 -7.502 -5.765 -5.274 1.00 0.00 C ATOM 1128 O CYS A 76 -8.043 -6.662 -5.921 1.00 0.00 O ATOM 1129 CB CYS A 76 -7.636 -3.331 -5.837 1.00 0.00 C ATOM 1130 SG CYS A 76 -8.773 -1.939 -6.132 1.00 0.00 S ATOM 0 H CYS A 76 -7.433 -3.434 -3.342 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.283 -4.580 -5.251 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.739 -2.955 -5.345 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.324 -3.741 -6.797 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.590 -1.029 -5.222 1.00 0.00 H new ATOM 1135 N LEU A 77 -6.270 -5.867 -4.787 1.00 0.00 N ATOM 1136 CA LEU A 77 -5.464 -7.066 -4.989 1.00 0.00 C ATOM 1137 C LEU A 77 -6.121 -8.279 -4.338 1.00 0.00 C ATOM 1138 O LEU A 77 -6.824 -8.171 -3.333 1.00 0.00 O ATOM 1139 CB LEU A 77 -4.060 -6.864 -4.416 1.00 0.00 C ATOM 1140 CG LEU A 77 -3.143 -5.927 -5.203 1.00 0.00 C ATOM 1141 CD1 LEU A 77 -1.907 -5.581 -4.387 1.00 0.00 C ATOM 1142 CD2 LEU A 77 -2.749 -6.557 -6.531 1.00 0.00 C ATOM 0 H LEU A 77 -5.807 -5.134 -4.249 1.00 0.00 H new ATOM 0 HA LEU A 77 -5.389 -7.247 -6.061 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.155 -6.479 -3.401 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -3.575 -7.838 -4.343 1.00 0.00 H new ATOM 0 HG LEU A 77 -3.687 -5.005 -5.409 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -1.266 -4.913 -4.963 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -2.208 -5.088 -3.463 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -1.360 -6.494 -4.150 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -2.096 -5.876 -7.077 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -2.223 -7.494 -6.347 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -3.645 -6.753 -7.121 1.00 0.00 H new