USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=18 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= 0.339 USER MOD Set 1.2: A 52 CYS SG : rot -40:sc= -0.0554 USER MOD Set 1.3: A 55 HIS : no HD1:sc= -2.65 K(o=-4,f=-4.9!) USER MOD Set 1.4: A 73 CYS SG : rot -122:sc= 0.423 USER MOD Set 1.5: A 76 CYS SG : rot 91:sc= -2.01 USER MOD Set 2.1: A 24 CYS SG : rot 90:sc= 0.143 USER MOD Set 2.2: A 29 CYS SG : rot -90:sc= 0.763 USER MOD Set 2.3: A 57 THR OG1 : rot -90:sc= -0.102 USER MOD Set 2.4: A 61 CYS SG : rot 131:sc= -5.96! USER MOD Single : A 23 HIS : no HD1:sc= -1.01 X(o=-1,f=-1.1) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN :FLIP amide:sc= -0.0369 F(o=-1.6,f=-0.037) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= -3.16 K(o=-3.2,f=-4.6!) USER MOD Single : A 62 SER OG : rot 152:sc= 1.06 USER MOD Single : A 63 SER OG : rot 63:sc= 1.13 USER MOD Single : A 67 ASN : amide:sc= -1.21 K(o=-1.2,f=-3.8!) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 155:sc= -0.0861 (180deg=-0.573) USER MOD Single : A 70 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00653) USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 294 N ARG A 22 -3.086 10.977 -0.585 1.00 0.00 N ATOM 295 CA ARG A 22 -1.770 10.387 -0.369 1.00 0.00 C ATOM 296 C ARG A 22 -1.616 9.917 1.075 1.00 0.00 C ATOM 297 O ARG A 22 -1.549 10.728 1.999 1.00 0.00 O ATOM 298 CB ARG A 22 -0.673 11.398 -0.708 1.00 0.00 C ATOM 299 CG ARG A 22 -0.953 12.798 -0.185 1.00 0.00 C ATOM 300 CD ARG A 22 0.238 13.720 -0.398 1.00 0.00 C ATOM 301 NE ARG A 22 -0.133 15.128 -0.283 1.00 0.00 N ATOM 302 CZ ARG A 22 0.568 16.119 -0.822 1.00 0.00 C ATOM 303 NH1 ARG A 22 1.670 15.858 -1.510 1.00 0.00 N ATOM 304 NH2 ARG A 22 0.166 17.375 -0.673 1.00 0.00 N ATOM 0 HA ARG A 22 -1.674 9.523 -1.026 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.273 11.047 -0.295 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.552 11.441 -1.790 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.827 13.208 -0.690 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.192 12.750 0.877 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.012 13.488 0.334 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.666 13.537 -1.383 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.977 15.363 0.240 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.982 14.894 -1.627 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.206 16.621 -1.923 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.682 17.580 -0.144 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.705 18.136 -1.087 1.00 0.00 H new ATOM 318 N HIS A 23 -1.560 8.602 1.261 1.00 0.00 N ATOM 319 CA HIS A 23 -1.414 8.024 2.592 1.00 0.00 C ATOM 320 C HIS A 23 -0.731 6.661 2.520 1.00 0.00 C ATOM 321 O HIS A 23 -1.314 5.688 2.041 1.00 0.00 O ATOM 322 CB HIS A 23 -2.779 7.889 3.266 1.00 0.00 C ATOM 323 CG HIS A 23 -2.757 7.040 4.499 1.00 0.00 C ATOM 324 ND1 HIS A 23 -3.864 6.364 4.968 1.00 0.00 N ATOM 325 CD2 HIS A 23 -1.753 6.757 5.361 1.00 0.00 C ATOM 326 CE1 HIS A 23 -3.542 5.704 6.066 1.00 0.00 C ATOM 327 NE2 HIS A 23 -2.266 5.925 6.326 1.00 0.00 N ATOM 0 H HIS A 23 -1.613 7.917 0.507 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.790 8.693 3.185 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.147 8.882 3.525 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.486 7.463 2.554 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.737 7.118 5.301 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.209 5.088 6.652 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.746 5.540 7.115 1.00 0.00 H new ATOM 336 N CYS A 24 0.507 6.599 2.997 1.00 0.00 N ATOM 337 CA CYS A 24 1.270 5.357 2.987 1.00 0.00 C ATOM 338 C CYS A 24 0.472 4.223 3.624 1.00 0.00 C ATOM 339 O CYS A 24 0.246 4.213 4.834 1.00 0.00 O ATOM 340 CB CYS A 24 2.596 5.541 3.727 1.00 0.00 C ATOM 341 SG CYS A 24 3.449 3.981 4.124 1.00 0.00 S ATOM 0 H CYS A 24 1.004 7.395 3.396 1.00 0.00 H new ATOM 0 HA CYS A 24 1.475 5.095 1.949 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.256 6.159 3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.411 6.087 4.652 1.00 0.00 H new ATOM 0 HG CYS A 24 4.237 3.655 3.143 1.00 0.00 H new ATOM 346 N ASP A 25 0.048 3.270 2.801 1.00 0.00 N ATOM 347 CA ASP A 25 -0.724 2.131 3.284 1.00 0.00 C ATOM 348 C ASP A 25 -0.072 0.816 2.866 1.00 0.00 C ATOM 349 O ASP A 25 -0.752 -0.188 2.660 1.00 0.00 O ATOM 350 CB ASP A 25 -2.156 2.195 2.751 1.00 0.00 C ATOM 351 CG ASP A 25 -3.087 2.946 3.683 1.00 0.00 C ATOM 352 OD1 ASP A 25 -3.436 2.392 4.746 1.00 0.00 O ATOM 353 OD2 ASP A 25 -3.467 4.088 3.349 1.00 0.00 O ATOM 0 H ASP A 25 0.226 3.264 1.797 1.00 0.00 H new ATOM 0 HA ASP A 25 -0.747 2.175 4.373 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.156 2.679 1.774 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.532 1.182 2.605 1.00 0.00 H new ATOM 358 N ALA A 26 1.251 0.832 2.741 1.00 0.00 N ATOM 359 CA ALA A 26 1.996 -0.358 2.349 1.00 0.00 C ATOM 360 C ALA A 26 2.275 -1.253 3.552 1.00 0.00 C ATOM 361 O ALA A 26 2.091 -0.860 4.704 1.00 0.00 O ATOM 362 CB ALA A 26 3.298 0.034 1.667 1.00 0.00 C ATOM 0 H ALA A 26 1.829 1.656 2.906 1.00 0.00 H new ATOM 0 HA ALA A 26 1.385 -0.922 1.644 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.843 -0.865 1.380 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.079 0.625 0.778 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.906 0.623 2.354 1.00 0.00 H new ATOM 368 N PRO A 27 2.729 -2.485 3.282 1.00 0.00 N ATOM 369 CA PRO A 27 3.043 -3.461 4.330 1.00 0.00 C ATOM 370 C PRO A 27 4.282 -3.074 5.130 1.00 0.00 C ATOM 371 O PRO A 27 4.262 -3.073 6.361 1.00 0.00 O ATOM 372 CB PRO A 27 3.294 -4.753 3.548 1.00 0.00 C ATOM 373 CG PRO A 27 3.719 -4.300 2.194 1.00 0.00 C ATOM 374 CD PRO A 27 2.972 -3.021 1.932 1.00 0.00 C ATOM 0 HA PRO A 27 2.243 -3.540 5.066 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.065 -5.360 4.023 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.394 -5.366 3.496 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.796 -4.137 2.157 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.484 -5.051 1.440 1.00 0.00 H new ATOM 0 HD2 PRO A 27 3.558 -2.331 1.325 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.039 -3.203 1.398 1.00 0.00 H new ATOM 382 N ILE A 28 5.358 -2.745 4.423 1.00 0.00 N ATOM 383 CA ILE A 28 6.605 -2.354 5.069 1.00 0.00 C ATOM 384 C ILE A 28 7.122 -1.032 4.512 1.00 0.00 C ATOM 385 O ILE A 28 7.110 -0.808 3.301 1.00 0.00 O ATOM 386 CB ILE A 28 7.692 -3.432 4.893 1.00 0.00 C ATOM 387 CG1 ILE A 28 7.202 -4.775 5.438 1.00 0.00 C ATOM 388 CG2 ILE A 28 8.976 -3.007 5.590 1.00 0.00 C ATOM 389 CD1 ILE A 28 6.899 -4.751 6.920 1.00 0.00 C ATOM 0 H ILE A 28 5.391 -2.741 3.404 1.00 0.00 H new ATOM 0 HA ILE A 28 6.387 -2.238 6.131 1.00 0.00 H new ATOM 0 HB ILE A 28 7.900 -3.548 3.829 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.304 -5.072 4.896 1.00 0.00 H new ATOM 0 HG13 ILE A 28 7.958 -5.535 5.242 1.00 0.00 H new ATOM 0 HG21 ILE A 28 9.735 -3.778 5.457 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.331 -2.071 5.159 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.783 -2.867 6.654 1.00 0.00 H new ATOM 0 HD11 ILE A 28 6.557 -5.736 7.237 1.00 0.00 H new ATOM 0 HD12 ILE A 28 7.801 -4.485 7.471 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.121 -4.015 7.120 1.00 0.00 H new ATOM 401 N CYS A 29 7.577 -0.158 5.404 1.00 0.00 N ATOM 402 CA CYS A 29 8.099 1.142 5.004 1.00 0.00 C ATOM 403 C CYS A 29 9.557 1.297 5.427 1.00 0.00 C ATOM 404 O CYS A 29 9.923 0.978 6.560 1.00 0.00 O ATOM 405 CB CYS A 29 7.258 2.264 5.615 1.00 0.00 C ATOM 406 SG CYS A 29 7.292 3.820 4.669 1.00 0.00 S ATOM 0 H CYS A 29 7.594 -0.328 6.410 1.00 0.00 H new ATOM 0 HA CYS A 29 8.045 1.207 3.917 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.225 1.925 5.699 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.613 2.459 6.627 1.00 0.00 H new ATOM 0 HG CYS A 29 8.269 4.565 5.094 1.00 0.00 H new ATOM 411 N LEU A 30 10.385 1.787 4.511 1.00 0.00 N ATOM 412 CA LEU A 30 11.803 1.985 4.789 1.00 0.00 C ATOM 413 C LEU A 30 12.109 3.458 5.041 1.00 0.00 C ATOM 414 O LEU A 30 13.011 3.792 5.809 1.00 0.00 O ATOM 415 CB LEU A 30 12.648 1.469 3.623 1.00 0.00 C ATOM 416 CG LEU A 30 12.244 0.110 3.050 1.00 0.00 C ATOM 417 CD1 LEU A 30 12.573 0.035 1.568 1.00 0.00 C ATOM 418 CD2 LEU A 30 12.933 -1.015 3.809 1.00 0.00 C ATOM 0 H LEU A 30 10.099 2.055 3.569 1.00 0.00 H new ATOM 0 HA LEU A 30 12.053 1.423 5.688 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.610 2.205 2.820 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.686 1.408 3.951 1.00 0.00 H new ATOM 0 HG LEU A 30 11.167 -0.006 3.167 1.00 0.00 H new ATOM 0 HD11 LEU A 30 12.278 -0.939 1.179 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.032 0.817 1.035 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.645 0.173 1.426 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.634 -1.975 3.388 1.00 0.00 H new ATOM 0 HD22 LEU A 30 14.014 -0.903 3.724 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.645 -0.975 4.860 1.00 0.00 H new ATOM 430 N TYR A 31 11.351 4.333 4.390 1.00 0.00 N ATOM 431 CA TYR A 31 11.541 5.771 4.543 1.00 0.00 C ATOM 432 C TYR A 31 11.438 6.181 6.009 1.00 0.00 C ATOM 433 O TYR A 31 10.378 6.066 6.624 1.00 0.00 O ATOM 434 CB TYR A 31 10.506 6.534 3.715 1.00 0.00 C ATOM 435 CG TYR A 31 10.962 7.914 3.298 1.00 0.00 C ATOM 436 CD1 TYR A 31 11.994 8.079 2.382 1.00 0.00 C ATOM 437 CD2 TYR A 31 10.361 9.053 3.819 1.00 0.00 C ATOM 438 CE1 TYR A 31 12.415 9.337 1.999 1.00 0.00 C ATOM 439 CE2 TYR A 31 10.775 10.316 3.441 1.00 0.00 C ATOM 440 CZ TYR A 31 11.802 10.453 2.531 1.00 0.00 C ATOM 441 OH TYR A 31 12.217 11.708 2.150 1.00 0.00 O ATOM 0 H TYR A 31 10.600 4.072 3.752 1.00 0.00 H new ATOM 0 HA TYR A 31 12.539 6.020 4.184 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.268 5.954 2.823 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.586 6.624 4.292 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.475 7.208 1.962 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.556 8.950 4.532 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.220 9.447 1.287 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.297 11.191 3.856 1.00 0.00 H new ATOM 0 HH TYR A 31 11.682 12.385 2.615 1.00 0.00 H new ATOM 451 N GLU A 32 12.548 6.660 6.562 1.00 0.00 N ATOM 452 CA GLU A 32 12.583 7.088 7.956 1.00 0.00 C ATOM 453 C GLU A 32 11.327 7.875 8.315 1.00 0.00 C ATOM 454 O GLU A 32 10.683 7.606 9.329 1.00 0.00 O ATOM 455 CB GLU A 32 13.826 7.940 8.219 1.00 0.00 C ATOM 456 CG GLU A 32 15.128 7.161 8.136 1.00 0.00 C ATOM 457 CD GLU A 32 15.532 6.852 6.708 1.00 0.00 C ATOM 458 OE1 GLU A 32 15.105 5.801 6.185 1.00 0.00 O ATOM 459 OE2 GLU A 32 16.275 7.659 6.113 1.00 0.00 O ATOM 0 H GLU A 32 13.434 6.761 6.067 1.00 0.00 H new ATOM 0 HA GLU A 32 12.623 6.197 8.583 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.855 8.757 7.498 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.745 8.390 9.208 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.921 7.733 8.618 1.00 0.00 H new ATOM 0 HG3 GLU A 32 15.025 6.228 8.691 1.00 0.00 H new ATOM 466 N GLN A 33 10.986 8.849 7.478 1.00 0.00 N ATOM 467 CA GLN A 33 9.808 9.677 7.708 1.00 0.00 C ATOM 468 C GLN A 33 8.538 8.832 7.695 1.00 0.00 C ATOM 469 O GLN A 33 7.633 9.042 8.502 1.00 0.00 O ATOM 470 CB GLN A 33 9.715 10.775 6.647 1.00 0.00 C ATOM 471 CG GLN A 33 10.405 12.068 7.047 1.00 0.00 C ATOM 472 CD GLN A 33 11.865 12.101 6.638 1.00 0.00 C ATOM 473 OE1 GLN A 33 12.656 11.192 7.195 1.00 0.00 O flip ATOM 474 NE2 GLN A 33 12.277 12.935 5.831 1.00 0.00 N flip ATOM 0 H GLN A 33 11.509 9.084 6.634 1.00 0.00 H new ATOM 0 HA GLN A 33 9.906 10.139 8.691 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.155 10.410 5.719 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.665 10.982 6.442 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.884 12.910 6.590 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.331 12.196 8.127 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.633 13.616 5.427 1.00 0.00 H new ATOM 0 HE22 GLN A 33 13.262 12.945 5.566 1.00 0.00 H new ATOM 483 N GLY A 34 8.479 7.875 6.774 1.00 0.00 N ATOM 484 CA GLY A 34 7.316 7.013 6.674 1.00 0.00 C ATOM 485 C GLY A 34 6.015 7.792 6.678 1.00 0.00 C ATOM 486 O GLY A 34 4.998 7.312 7.179 1.00 0.00 O ATOM 0 H GLY A 34 9.216 7.681 6.096 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.381 6.425 5.759 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.317 6.309 7.506 1.00 0.00 H new ATOM 490 N ARG A 35 6.047 8.997 6.118 1.00 0.00 N ATOM 491 CA ARG A 35 4.863 9.845 6.061 1.00 0.00 C ATOM 492 C ARG A 35 4.359 9.980 4.627 1.00 0.00 C ATOM 493 O ARG A 35 4.865 9.323 3.717 1.00 0.00 O ATOM 494 CB ARG A 35 5.171 11.228 6.637 1.00 0.00 C ATOM 495 CG ARG A 35 5.855 12.160 5.650 1.00 0.00 C ATOM 496 CD ARG A 35 6.676 13.222 6.364 1.00 0.00 C ATOM 497 NE ARG A 35 5.833 14.179 7.077 1.00 0.00 N ATOM 498 CZ ARG A 35 6.298 15.048 7.968 1.00 0.00 C ATOM 499 NH1 ARG A 35 7.592 15.080 8.254 1.00 0.00 N ATOM 500 NH2 ARG A 35 5.467 15.886 8.574 1.00 0.00 N ATOM 0 H ARG A 35 6.880 9.408 5.697 1.00 0.00 H new ATOM 0 HA ARG A 35 4.082 9.376 6.660 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.242 11.687 6.973 1.00 0.00 H new ATOM 0 HB3 ARG A 35 5.806 11.113 7.515 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.501 11.582 4.990 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.105 12.640 5.021 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.355 12.742 7.069 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.292 13.752 5.638 1.00 0.00 H new ATOM 0 HE ARG A 35 4.832 14.180 6.880 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.233 14.437 7.790 1.00 0.00 H new ATOM 0 HH12 ARG A 35 7.947 15.748 8.938 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.471 15.863 8.356 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.824 16.553 9.258 1.00 0.00 H new ATOM 514 N ASP A 36 3.361 10.835 4.435 1.00 0.00 N ATOM 515 CA ASP A 36 2.789 11.057 3.112 1.00 0.00 C ATOM 516 C ASP A 36 3.703 11.937 2.265 1.00 0.00 C ATOM 517 O ASP A 36 3.248 12.880 1.618 1.00 0.00 O ATOM 518 CB ASP A 36 1.407 11.702 3.232 1.00 0.00 C ATOM 519 CG ASP A 36 0.669 11.263 4.481 1.00 0.00 C ATOM 520 OD1 ASP A 36 1.181 11.515 5.592 1.00 0.00 O ATOM 521 OD2 ASP A 36 -0.420 10.667 4.347 1.00 0.00 O ATOM 0 H ASP A 36 2.931 11.386 5.178 1.00 0.00 H new ATOM 0 HA ASP A 36 2.688 10.090 2.620 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.515 12.787 3.240 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.813 11.447 2.354 1.00 0.00 H new ATOM 526 N SER A 37 4.994 11.622 2.275 1.00 0.00 N ATOM 527 CA SER A 37 5.974 12.387 1.512 1.00 0.00 C ATOM 528 C SER A 37 6.598 11.529 0.415 1.00 0.00 C ATOM 529 O SER A 37 7.102 10.437 0.677 1.00 0.00 O ATOM 530 CB SER A 37 7.066 12.925 2.439 1.00 0.00 C ATOM 531 OG SER A 37 7.593 14.146 1.951 1.00 0.00 O ATOM 0 H SER A 37 5.386 10.842 2.803 1.00 0.00 H new ATOM 0 HA SER A 37 5.459 13.226 1.044 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.658 13.075 3.438 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.866 12.190 2.529 1.00 0.00 H new ATOM 0 HG SER A 37 8.288 14.470 2.562 1.00 0.00 H new ATOM 537 N PHE A 38 6.560 12.033 -0.814 1.00 0.00 N ATOM 538 CA PHE A 38 7.120 11.314 -1.952 1.00 0.00 C ATOM 539 C PHE A 38 7.707 12.284 -2.973 1.00 0.00 C ATOM 540 O PHE A 38 7.577 13.500 -2.835 1.00 0.00 O ATOM 541 CB PHE A 38 6.047 10.447 -2.614 1.00 0.00 C ATOM 542 CG PHE A 38 5.109 9.802 -1.634 1.00 0.00 C ATOM 543 CD1 PHE A 38 4.160 10.557 -0.963 1.00 0.00 C ATOM 544 CD2 PHE A 38 5.176 8.441 -1.383 1.00 0.00 C ATOM 545 CE1 PHE A 38 3.296 9.966 -0.060 1.00 0.00 C ATOM 546 CE2 PHE A 38 4.314 7.845 -0.483 1.00 0.00 C ATOM 547 CZ PHE A 38 3.373 8.609 0.181 1.00 0.00 C ATOM 0 H PHE A 38 6.147 12.936 -1.047 1.00 0.00 H new ATOM 0 HA PHE A 38 7.920 10.672 -1.585 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.471 11.061 -3.306 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.532 9.671 -3.205 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.095 11.619 -1.148 1.00 0.00 H new ATOM 0 HD2 PHE A 38 5.911 7.839 -1.897 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.561 10.566 0.457 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.375 6.783 -0.298 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.700 8.145 0.887 1.00 0.00 H new ATOM 557 N GLU A 39 8.355 11.737 -3.997 1.00 0.00 N ATOM 558 CA GLU A 39 8.963 12.554 -5.040 1.00 0.00 C ATOM 559 C GLU A 39 8.350 12.242 -6.402 1.00 0.00 C ATOM 560 O GLU A 39 7.725 11.198 -6.589 1.00 0.00 O ATOM 561 CB GLU A 39 10.475 12.322 -5.084 1.00 0.00 C ATOM 562 CG GLU A 39 11.262 13.526 -5.573 1.00 0.00 C ATOM 563 CD GLU A 39 12.761 13.305 -5.517 1.00 0.00 C ATOM 564 OE1 GLU A 39 13.240 12.737 -4.514 1.00 0.00 O ATOM 565 OE2 GLU A 39 13.454 13.702 -6.477 1.00 0.00 O ATOM 0 H GLU A 39 8.472 10.732 -4.126 1.00 0.00 H new ATOM 0 HA GLU A 39 8.770 13.601 -4.805 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.822 12.053 -4.086 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.685 11.473 -5.734 1.00 0.00 H new ATOM 0 HG2 GLU A 39 10.970 13.754 -6.598 1.00 0.00 H new ATOM 0 HG3 GLU A 39 11.004 14.395 -4.967 1.00 0.00 H new ATOM 572 N ASP A 40 8.532 13.156 -7.349 1.00 0.00 N ATOM 573 CA ASP A 40 7.998 12.980 -8.695 1.00 0.00 C ATOM 574 C ASP A 40 8.196 11.546 -9.175 1.00 0.00 C ATOM 575 O ASP A 40 7.296 10.949 -9.765 1.00 0.00 O ATOM 576 CB ASP A 40 8.670 13.953 -9.665 1.00 0.00 C ATOM 577 CG ASP A 40 7.793 14.278 -10.859 1.00 0.00 C ATOM 578 OD1 ASP A 40 7.582 13.380 -11.700 1.00 0.00 O ATOM 579 OD2 ASP A 40 7.320 15.430 -10.952 1.00 0.00 O ATOM 0 H ASP A 40 9.045 14.026 -7.210 1.00 0.00 H new ATOM 0 HA ASP A 40 6.929 13.190 -8.665 1.00 0.00 H new ATOM 0 HB2 ASP A 40 8.917 14.874 -9.138 1.00 0.00 H new ATOM 0 HB3 ASP A 40 9.609 13.523 -10.014 1.00 0.00 H new ATOM 584 N GLU A 41 9.380 10.999 -8.918 1.00 0.00 N ATOM 585 CA GLU A 41 9.696 9.635 -9.326 1.00 0.00 C ATOM 586 C GLU A 41 10.860 9.079 -8.511 1.00 0.00 C ATOM 587 O GLU A 41 11.550 9.818 -7.809 1.00 0.00 O ATOM 588 CB GLU A 41 10.036 9.591 -10.817 1.00 0.00 C ATOM 589 CG GLU A 41 8.817 9.471 -11.716 1.00 0.00 C ATOM 590 CD GLU A 41 9.173 9.048 -13.128 1.00 0.00 C ATOM 591 OE1 GLU A 41 10.011 8.134 -13.280 1.00 0.00 O ATOM 592 OE2 GLU A 41 8.615 9.631 -14.081 1.00 0.00 O ATOM 0 H GLU A 41 10.136 11.479 -8.429 1.00 0.00 H new ATOM 0 HA GLU A 41 8.818 9.016 -9.142 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.585 10.494 -11.083 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.700 8.747 -11.005 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.124 8.747 -11.288 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.298 10.429 -11.748 1.00 0.00 H new ATOM 599 N GLY A 42 11.072 7.770 -8.608 1.00 0.00 N ATOM 600 CA GLY A 42 12.152 7.136 -7.875 1.00 0.00 C ATOM 601 C GLY A 42 11.657 6.066 -6.923 1.00 0.00 C ATOM 602 O GLY A 42 10.606 5.464 -7.148 1.00 0.00 O ATOM 0 H GLY A 42 10.515 7.137 -9.182 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.855 6.693 -8.581 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.699 7.893 -7.313 1.00 0.00 H new ATOM 606 N ARG A 43 12.415 5.825 -5.859 1.00 0.00 N ATOM 607 CA ARG A 43 12.049 4.817 -4.872 1.00 0.00 C ATOM 608 C ARG A 43 10.957 5.338 -3.942 1.00 0.00 C ATOM 609 O ARG A 43 10.092 4.582 -3.499 1.00 0.00 O ATOM 610 CB ARG A 43 13.274 4.403 -4.055 1.00 0.00 C ATOM 611 CG ARG A 43 14.541 4.267 -4.883 1.00 0.00 C ATOM 612 CD ARG A 43 15.754 3.995 -4.007 1.00 0.00 C ATOM 613 NE ARG A 43 16.759 3.193 -4.698 1.00 0.00 N ATOM 614 CZ ARG A 43 17.671 2.458 -4.070 1.00 0.00 C ATOM 615 NH1 ARG A 43 17.702 2.423 -2.745 1.00 0.00 N ATOM 616 NH2 ARG A 43 18.553 1.754 -4.769 1.00 0.00 N ATOM 0 H ARG A 43 13.287 6.314 -5.658 1.00 0.00 H new ATOM 0 HA ARG A 43 11.665 3.947 -5.404 1.00 0.00 H new ATOM 0 HB2 ARG A 43 13.441 5.139 -3.269 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.068 3.452 -3.563 1.00 0.00 H new ATOM 0 HG2 ARG A 43 14.421 3.457 -5.602 1.00 0.00 H new ATOM 0 HG3 ARG A 43 14.702 5.180 -5.456 1.00 0.00 H new ATOM 0 HD2 ARG A 43 16.196 4.942 -3.696 1.00 0.00 H new ATOM 0 HD3 ARG A 43 15.438 3.478 -3.101 1.00 0.00 H new ATOM 0 HE ARG A 43 16.761 3.197 -5.718 1.00 0.00 H new ATOM 0 HH11 ARG A 43 17.025 2.961 -2.205 1.00 0.00 H new ATOM 0 HH12 ARG A 43 18.403 1.858 -2.266 1.00 0.00 H new ATOM 0 HH21 ARG A 43 18.531 1.777 -5.789 1.00 0.00 H new ATOM 0 HH22 ARG A 43 19.253 1.190 -4.287 1.00 0.00 H new ATOM 630 N TRP A 44 11.003 6.633 -3.651 1.00 0.00 N ATOM 631 CA TRP A 44 10.018 7.255 -2.774 1.00 0.00 C ATOM 632 C TRP A 44 9.008 8.066 -3.578 1.00 0.00 C ATOM 633 O TRP A 44 8.676 9.195 -3.216 1.00 0.00 O ATOM 634 CB TRP A 44 10.713 8.153 -1.749 1.00 0.00 C ATOM 635 CG TRP A 44 11.991 7.575 -1.221 1.00 0.00 C ATOM 636 CD1 TRP A 44 13.233 8.138 -1.285 1.00 0.00 C ATOM 637 CD2 TRP A 44 12.151 6.320 -0.552 1.00 0.00 C ATOM 638 NE1 TRP A 44 14.156 7.309 -0.695 1.00 0.00 N ATOM 639 CE2 TRP A 44 13.517 6.187 -0.236 1.00 0.00 C ATOM 640 CE3 TRP A 44 11.273 5.296 -0.186 1.00 0.00 C ATOM 641 CZ2 TRP A 44 14.023 5.071 0.426 1.00 0.00 C ATOM 642 CZ3 TRP A 44 11.776 4.189 0.471 1.00 0.00 C ATOM 643 CH2 TRP A 44 13.141 4.084 0.772 1.00 0.00 C ATOM 0 H TRP A 44 11.712 7.273 -4.010 1.00 0.00 H new ATOM 0 HA TRP A 44 9.484 6.463 -2.249 1.00 0.00 H new ATOM 0 HB2 TRP A 44 10.922 9.120 -2.207 1.00 0.00 H new ATOM 0 HB3 TRP A 44 10.034 8.335 -0.916 1.00 0.00 H new ATOM 0 HD1 TRP A 44 13.457 9.095 -1.734 1.00 0.00 H new ATOM 0 HE1 TRP A 44 15.155 7.498 -0.612 1.00 0.00 H new ATOM 0 HE3 TRP A 44 10.220 5.369 -0.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 15.074 4.988 0.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 11.106 3.392 0.757 1.00 0.00 H new ATOM 0 HH2 TRP A 44 13.504 3.207 1.287 1.00 0.00 H new ATOM 654 N ARG A 45 8.524 7.485 -4.670 1.00 0.00 N ATOM 655 CA ARG A 45 7.552 8.155 -5.526 1.00 0.00 C ATOM 656 C ARG A 45 6.130 7.731 -5.170 1.00 0.00 C ATOM 657 O ARG A 45 5.844 6.541 -5.026 1.00 0.00 O ATOM 658 CB ARG A 45 7.836 7.844 -6.997 1.00 0.00 C ATOM 659 CG ARG A 45 7.277 6.507 -7.455 1.00 0.00 C ATOM 660 CD ARG A 45 7.592 6.245 -8.920 1.00 0.00 C ATOM 661 NE ARG A 45 6.555 6.770 -9.805 1.00 0.00 N ATOM 662 CZ ARG A 45 6.616 6.702 -11.130 1.00 0.00 C ATOM 663 NH1 ARG A 45 7.658 6.134 -11.720 1.00 0.00 N ATOM 664 NH2 ARG A 45 5.633 7.203 -11.867 1.00 0.00 N ATOM 0 H ARG A 45 8.789 6.551 -4.984 1.00 0.00 H new ATOM 0 HA ARG A 45 7.643 9.229 -5.365 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.413 8.636 -7.615 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.914 7.853 -7.160 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.695 5.708 -6.843 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.197 6.492 -7.305 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.549 6.701 -9.172 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.698 5.172 -9.082 1.00 0.00 H new ATOM 0 HE ARG A 45 5.739 7.213 -9.382 1.00 0.00 H new ATOM 0 HH11 ARG A 45 8.415 5.748 -11.156 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.703 6.083 -12.738 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.830 7.641 -11.416 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.681 7.150 -12.885 1.00 0.00 H new ATOM 678 N LEU A 46 5.244 8.710 -5.030 1.00 0.00 N ATOM 679 CA LEU A 46 3.851 8.438 -4.691 1.00 0.00 C ATOM 680 C LEU A 46 3.177 7.610 -5.779 1.00 0.00 C ATOM 681 O LEU A 46 2.915 8.104 -6.876 1.00 0.00 O ATOM 682 CB LEU A 46 3.090 9.750 -4.487 1.00 0.00 C ATOM 683 CG LEU A 46 1.614 9.618 -4.112 1.00 0.00 C ATOM 684 CD1 LEU A 46 1.467 9.252 -2.643 1.00 0.00 C ATOM 685 CD2 LEU A 46 0.868 10.908 -4.420 1.00 0.00 C ATOM 0 H LEU A 46 5.465 9.699 -5.146 1.00 0.00 H new ATOM 0 HA LEU A 46 3.834 7.867 -3.763 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.593 10.321 -3.706 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.160 10.334 -5.405 1.00 0.00 H new ATOM 0 HG LEU A 46 1.177 8.818 -4.710 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.410 9.162 -2.394 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.966 8.302 -2.453 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.920 10.029 -2.027 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.181 10.796 -4.147 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.306 11.727 -3.849 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.944 11.127 -5.485 1.00 0.00 H new ATOM 697 N ILE A 47 2.898 6.348 -5.468 1.00 0.00 N ATOM 698 CA ILE A 47 2.251 5.453 -6.419 1.00 0.00 C ATOM 699 C ILE A 47 0.790 5.222 -6.050 1.00 0.00 C ATOM 700 O ILE A 47 0.480 4.769 -4.948 1.00 0.00 O ATOM 701 CB ILE A 47 2.971 4.093 -6.491 1.00 0.00 C ATOM 702 CG1 ILE A 47 4.381 4.267 -7.059 1.00 0.00 C ATOM 703 CG2 ILE A 47 2.171 3.114 -7.337 1.00 0.00 C ATOM 704 CD1 ILE A 47 5.163 2.975 -7.143 1.00 0.00 C ATOM 0 H ILE A 47 3.110 5.923 -4.565 1.00 0.00 H new ATOM 0 HA ILE A 47 2.305 5.936 -7.394 1.00 0.00 H new ATOM 0 HB ILE A 47 3.053 3.689 -5.482 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.311 4.705 -8.055 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.930 4.974 -6.437 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.693 2.158 -7.378 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.186 2.971 -6.894 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.061 3.511 -8.346 1.00 0.00 H new ATOM 0 HD11 ILE A 47 6.152 3.175 -7.554 1.00 0.00 H new ATOM 0 HD12 ILE A 47 5.264 2.546 -6.146 1.00 0.00 H new ATOM 0 HD13 ILE A 47 4.636 2.272 -7.789 1.00 0.00 H new ATOM 716 N LEU A 48 -0.106 5.535 -6.981 1.00 0.00 N ATOM 717 CA LEU A 48 -1.536 5.361 -6.755 1.00 0.00 C ATOM 718 C LEU A 48 -2.032 4.063 -7.385 1.00 0.00 C ATOM 719 O LEU A 48 -1.606 3.688 -8.478 1.00 0.00 O ATOM 720 CB LEU A 48 -2.312 6.548 -7.328 1.00 0.00 C ATOM 721 CG LEU A 48 -2.079 7.895 -6.644 1.00 0.00 C ATOM 722 CD1 LEU A 48 -2.548 9.035 -7.534 1.00 0.00 C ATOM 723 CD2 LEU A 48 -2.790 7.940 -5.299 1.00 0.00 C ATOM 0 H LEU A 48 0.133 5.910 -7.899 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.705 5.310 -5.679 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.055 6.649 -8.382 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.376 6.318 -7.280 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.009 8.012 -6.472 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.374 9.986 -7.030 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.994 9.015 -8.473 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.613 8.923 -7.739 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.613 8.906 -4.826 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.861 7.800 -5.448 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.406 7.147 -4.658 1.00 0.00 H new ATOM 735 N CYS A 49 -2.937 3.382 -6.690 1.00 0.00 N ATOM 736 CA CYS A 49 -3.494 2.127 -7.180 1.00 0.00 C ATOM 737 C CYS A 49 -3.876 2.241 -8.653 1.00 0.00 C ATOM 738 O CYS A 49 -4.133 3.335 -9.156 1.00 0.00 O ATOM 739 CB CYS A 49 -4.718 1.730 -6.353 1.00 0.00 C ATOM 740 SG CYS A 49 -5.642 0.311 -7.026 1.00 0.00 S ATOM 0 H CYS A 49 -3.301 3.679 -5.784 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.731 1.355 -7.079 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.397 1.493 -5.339 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.389 2.586 -6.282 1.00 0.00 H new ATOM 0 HG CYS A 49 -6.388 -0.203 -6.093 1.00 0.00 H new ATOM 745 N ALA A 50 -3.912 1.103 -9.339 1.00 0.00 N ATOM 746 CA ALA A 50 -4.266 1.075 -10.753 1.00 0.00 C ATOM 747 C ALA A 50 -5.735 0.714 -10.944 1.00 0.00 C ATOM 748 O ALA A 50 -6.466 1.399 -11.660 1.00 0.00 O ATOM 749 CB ALA A 50 -3.377 0.091 -11.499 1.00 0.00 C ATOM 0 H ALA A 50 -3.700 0.189 -8.939 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.109 2.073 -11.162 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.652 0.080 -12.554 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.335 0.394 -11.399 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.507 -0.907 -11.080 1.00 0.00 H new ATOM 755 N THR A 51 -6.163 -0.368 -10.301 1.00 0.00 N ATOM 756 CA THR A 51 -7.544 -0.821 -10.401 1.00 0.00 C ATOM 757 C THR A 51 -8.518 0.305 -10.072 1.00 0.00 C ATOM 758 O THR A 51 -9.191 0.836 -10.956 1.00 0.00 O ATOM 759 CB THR A 51 -7.816 -2.011 -9.461 1.00 0.00 C ATOM 760 OG1 THR A 51 -7.031 -3.140 -9.861 1.00 0.00 O ATOM 761 CG2 THR A 51 -9.291 -2.382 -9.470 1.00 0.00 C ATOM 0 H THR A 51 -5.572 -0.947 -9.705 1.00 0.00 H new ATOM 0 HA THR A 51 -7.697 -1.140 -11.432 1.00 0.00 H new ATOM 0 HB THR A 51 -7.539 -1.717 -8.449 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.208 -3.892 -9.258 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.458 -3.225 -8.799 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.883 -1.529 -9.137 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.591 -2.658 -10.481 1.00 0.00 H new ATOM 769 N CYS A 52 -8.588 0.665 -8.795 1.00 0.00 N ATOM 770 CA CYS A 52 -9.479 1.728 -8.348 1.00 0.00 C ATOM 771 C CYS A 52 -8.770 3.080 -8.376 1.00 0.00 C ATOM 772 O CYS A 52 -9.351 4.089 -8.774 1.00 0.00 O ATOM 773 CB CYS A 52 -9.987 1.436 -6.934 1.00 0.00 C ATOM 774 SG CYS A 52 -8.752 1.721 -5.626 1.00 0.00 S ATOM 0 H CYS A 52 -8.038 0.236 -8.051 1.00 0.00 H new ATOM 0 HA CYS A 52 -10.328 1.768 -9.031 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -10.859 2.059 -6.737 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -10.319 0.399 -6.886 1.00 0.00 H new ATOM 0 HG CYS A 52 -7.590 1.296 -6.026 1.00 0.00 H new ATOM 779 N GLY A 53 -7.511 3.090 -7.950 1.00 0.00 N ATOM 780 CA GLY A 53 -6.743 4.322 -7.935 1.00 0.00 C ATOM 781 C GLY A 53 -7.151 5.245 -6.803 1.00 0.00 C ATOM 782 O GLY A 53 -7.439 6.420 -7.026 1.00 0.00 O ATOM 0 H GLY A 53 -7.009 2.268 -7.615 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.683 4.085 -7.843 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -6.872 4.839 -8.886 1.00 0.00 H new ATOM 786 N SER A 54 -7.176 4.711 -5.586 1.00 0.00 N ATOM 787 CA SER A 54 -7.556 5.494 -4.416 1.00 0.00 C ATOM 788 C SER A 54 -6.425 5.526 -3.393 1.00 0.00 C ATOM 789 O SER A 54 -6.103 6.578 -2.839 1.00 0.00 O ATOM 790 CB SER A 54 -8.820 4.914 -3.778 1.00 0.00 C ATOM 791 OG SER A 54 -9.540 5.912 -3.075 1.00 0.00 O ATOM 0 H SER A 54 -6.938 3.740 -5.385 1.00 0.00 H new ATOM 0 HA SER A 54 -7.757 6.515 -4.741 1.00 0.00 H new ATOM 0 HB2 SER A 54 -9.455 4.479 -4.550 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.550 4.108 -3.096 1.00 0.00 H new ATOM 0 HG SER A 54 -10.344 5.517 -2.678 1.00 0.00 H new ATOM 797 N HIS A 55 -5.824 4.366 -3.147 1.00 0.00 N ATOM 798 CA HIS A 55 -4.728 4.260 -2.191 1.00 0.00 C ATOM 799 C HIS A 55 -3.483 4.973 -2.710 1.00 0.00 C ATOM 800 O HIS A 55 -3.393 5.304 -3.892 1.00 0.00 O ATOM 801 CB HIS A 55 -4.409 2.792 -1.909 1.00 0.00 C ATOM 802 CG HIS A 55 -5.526 2.055 -1.235 1.00 0.00 C ATOM 803 ND1 HIS A 55 -5.345 1.279 -0.110 1.00 0.00 N ATOM 804 CD2 HIS A 55 -6.844 1.980 -1.534 1.00 0.00 C ATOM 805 CE1 HIS A 55 -6.503 0.757 0.254 1.00 0.00 C ATOM 806 NE2 HIS A 55 -7.429 1.167 -0.594 1.00 0.00 N ATOM 0 H HIS A 55 -6.078 3.486 -3.597 1.00 0.00 H new ATOM 0 HA HIS A 55 -5.040 4.740 -1.264 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.171 2.294 -2.849 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.518 2.736 -1.283 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -7.343 2.468 -2.358 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -6.665 0.106 1.101 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -8.418 0.920 -0.557 1.00 0.00 H new ATOM 815 N GLY A 56 -2.525 5.206 -1.819 1.00 0.00 N ATOM 816 CA GLY A 56 -1.299 5.879 -2.206 1.00 0.00 C ATOM 817 C GLY A 56 -0.146 5.566 -1.273 1.00 0.00 C ATOM 818 O GLY A 56 -0.195 5.882 -0.084 1.00 0.00 O ATOM 0 H GLY A 56 -2.576 4.941 -0.835 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -1.031 5.584 -3.221 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.468 6.956 -2.221 1.00 0.00 H new ATOM 822 N THR A 57 0.896 4.940 -1.812 1.00 0.00 N ATOM 823 CA THR A 57 2.065 4.581 -1.019 1.00 0.00 C ATOM 824 C THR A 57 3.339 4.652 -1.855 1.00 0.00 C ATOM 825 O THR A 57 3.284 4.764 -3.080 1.00 0.00 O ATOM 826 CB THR A 57 1.931 3.165 -0.429 1.00 0.00 C ATOM 827 OG1 THR A 57 2.700 3.060 0.774 1.00 0.00 O ATOM 828 CG2 THR A 57 2.396 2.115 -1.427 1.00 0.00 C ATOM 0 H THR A 57 0.954 4.671 -2.794 1.00 0.00 H new ATOM 0 HA THR A 57 2.127 5.302 -0.204 1.00 0.00 H new ATOM 0 HB THR A 57 0.879 2.988 -0.204 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.607 2.760 0.557 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.292 1.123 -0.987 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.789 2.177 -2.330 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.441 2.291 -1.680 1.00 0.00 H new ATOM 836 N HIS A 58 4.485 4.584 -1.185 1.00 0.00 N ATOM 837 CA HIS A 58 5.773 4.640 -1.866 1.00 0.00 C ATOM 838 C HIS A 58 5.963 3.424 -2.768 1.00 0.00 C ATOM 839 O HIS A 58 5.111 2.537 -2.818 1.00 0.00 O ATOM 840 CB HIS A 58 6.910 4.716 -0.847 1.00 0.00 C ATOM 841 CG HIS A 58 6.659 5.693 0.259 1.00 0.00 C ATOM 842 ND1 HIS A 58 5.815 5.431 1.318 1.00 0.00 N ATOM 843 CD2 HIS A 58 7.147 6.938 0.468 1.00 0.00 C ATOM 844 CE1 HIS A 58 5.794 6.473 2.129 1.00 0.00 C ATOM 845 NE2 HIS A 58 6.594 7.402 1.637 1.00 0.00 N ATOM 0 H HIS A 58 4.548 4.490 -0.171 1.00 0.00 H new ATOM 0 HA HIS A 58 5.790 5.537 -2.485 1.00 0.00 H new ATOM 0 HB2 HIS A 58 7.069 3.727 -0.418 1.00 0.00 H new ATOM 0 HB3 HIS A 58 7.830 4.991 -1.362 1.00 0.00 H new ATOM 0 HD2 HIS A 58 7.842 7.468 -0.166 1.00 0.00 H new ATOM 0 HE1 HIS A 58 5.220 6.552 3.040 1.00 0.00 H new ATOM 0 HE2 HIS A 58 6.772 8.315 2.056 1.00 0.00 H new ATOM 853 N ARG A 59 7.085 3.391 -3.480 1.00 0.00 N ATOM 854 CA ARG A 59 7.385 2.285 -4.382 1.00 0.00 C ATOM 855 C ARG A 59 7.970 1.102 -3.616 1.00 0.00 C ATOM 856 O ARG A 59 7.333 0.057 -3.488 1.00 0.00 O ATOM 857 CB ARG A 59 8.363 2.736 -5.469 1.00 0.00 C ATOM 858 CG ARG A 59 8.283 1.909 -6.741 1.00 0.00 C ATOM 859 CD ARG A 59 9.233 0.723 -6.695 1.00 0.00 C ATOM 860 NE ARG A 59 9.694 0.338 -8.026 1.00 0.00 N ATOM 861 CZ ARG A 59 10.416 1.131 -8.812 1.00 0.00 C ATOM 862 NH1 ARG A 59 10.757 2.344 -8.401 1.00 0.00 N ATOM 863 NH2 ARG A 59 10.798 0.709 -10.010 1.00 0.00 N ATOM 0 H ARG A 59 7.801 4.117 -3.450 1.00 0.00 H new ATOM 0 HA ARG A 59 6.453 1.968 -4.850 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.167 3.780 -5.712 1.00 0.00 H new ATOM 0 HB3 ARG A 59 9.378 2.685 -5.076 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.262 1.554 -6.882 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.523 2.536 -7.600 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.092 0.971 -6.072 1.00 0.00 H new ATOM 0 HD3 ARG A 59 8.733 -0.124 -6.226 1.00 0.00 H new ATOM 0 HE ARG A 59 9.449 -0.590 -8.372 1.00 0.00 H new ATOM 0 HH11 ARG A 59 10.466 2.671 -7.480 1.00 0.00 H new ATOM 0 HH12 ARG A 59 11.311 2.950 -9.006 1.00 0.00 H new ATOM 0 HH21 ARG A 59 10.538 -0.224 -10.329 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.352 1.318 -10.612 1.00 0.00 H new ATOM 877 N ASP A 60 9.186 1.275 -3.109 1.00 0.00 N ATOM 878 CA ASP A 60 9.857 0.223 -2.355 1.00 0.00 C ATOM 879 C ASP A 60 9.040 -0.172 -1.128 1.00 0.00 C ATOM 880 O ASP A 60 9.082 -1.319 -0.684 1.00 0.00 O ATOM 881 CB ASP A 60 11.252 0.681 -1.929 1.00 0.00 C ATOM 882 CG ASP A 60 12.311 0.352 -2.963 1.00 0.00 C ATOM 883 OD1 ASP A 60 12.144 -0.655 -3.683 1.00 0.00 O ATOM 884 OD2 ASP A 60 13.305 1.101 -3.052 1.00 0.00 O ATOM 0 H ASP A 60 9.727 2.134 -3.207 1.00 0.00 H new ATOM 0 HA ASP A 60 9.952 -0.649 -3.002 1.00 0.00 H new ATOM 0 HB2 ASP A 60 11.240 1.757 -1.755 1.00 0.00 H new ATOM 0 HB3 ASP A 60 11.513 0.208 -0.983 1.00 0.00 H new ATOM 889 N CYS A 61 8.299 0.787 -0.584 1.00 0.00 N ATOM 890 CA CYS A 61 7.473 0.542 0.592 1.00 0.00 C ATOM 891 C CYS A 61 6.431 -0.537 0.311 1.00 0.00 C ATOM 892 O CYS A 61 6.101 -1.338 1.184 1.00 0.00 O ATOM 893 CB CYS A 61 6.780 1.833 1.033 1.00 0.00 C ATOM 894 SG CYS A 61 5.861 1.686 2.599 1.00 0.00 S ATOM 0 H CYS A 61 8.254 1.742 -0.939 1.00 0.00 H new ATOM 0 HA CYS A 61 8.123 0.194 1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.529 2.618 1.136 1.00 0.00 H new ATOM 0 HB3 CYS A 61 6.092 2.150 0.249 1.00 0.00 H new ATOM 0 HG CYS A 61 6.191 2.664 3.389 1.00 0.00 H new ATOM 899 N SER A 62 5.918 -0.550 -0.915 1.00 0.00 N ATOM 900 CA SER A 62 4.911 -1.528 -1.312 1.00 0.00 C ATOM 901 C SER A 62 5.565 -2.840 -1.734 1.00 0.00 C ATOM 902 O SER A 62 4.993 -3.611 -2.505 1.00 0.00 O ATOM 903 CB SER A 62 4.059 -0.977 -2.457 1.00 0.00 C ATOM 904 OG SER A 62 3.229 -1.987 -3.006 1.00 0.00 O ATOM 0 H SER A 62 6.183 0.105 -1.651 1.00 0.00 H new ATOM 0 HA SER A 62 4.269 -1.723 -0.453 1.00 0.00 H new ATOM 0 HB2 SER A 62 3.444 -0.154 -2.093 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.707 -0.572 -3.234 1.00 0.00 H new ATOM 0 HG SER A 62 2.418 -1.579 -3.376 1.00 0.00 H new ATOM 910 N SER A 63 6.767 -3.086 -1.223 1.00 0.00 N ATOM 911 CA SER A 63 7.501 -4.303 -1.550 1.00 0.00 C ATOM 912 C SER A 63 7.364 -4.640 -3.032 1.00 0.00 C ATOM 913 O SER A 63 7.129 -5.792 -3.400 1.00 0.00 O ATOM 914 CB SER A 63 6.998 -5.472 -0.701 1.00 0.00 C ATOM 915 OG SER A 63 5.856 -6.072 -1.287 1.00 0.00 O ATOM 0 H SER A 63 7.253 -2.459 -0.581 1.00 0.00 H new ATOM 0 HA SER A 63 8.555 -4.131 -1.331 1.00 0.00 H new ATOM 0 HB2 SER A 63 7.789 -6.215 -0.594 1.00 0.00 H new ATOM 0 HB3 SER A 63 6.754 -5.119 0.301 1.00 0.00 H new ATOM 0 HG SER A 63 6.096 -6.450 -2.158 1.00 0.00 H new ATOM 921 N LEU A 64 7.510 -3.626 -3.878 1.00 0.00 N ATOM 922 CA LEU A 64 7.403 -3.813 -5.321 1.00 0.00 C ATOM 923 C LEU A 64 8.759 -4.155 -5.928 1.00 0.00 C ATOM 924 O LEU A 64 9.749 -4.311 -5.213 1.00 0.00 O ATOM 925 CB LEU A 64 6.841 -2.550 -5.978 1.00 0.00 C ATOM 926 CG LEU A 64 5.407 -2.178 -5.598 1.00 0.00 C ATOM 927 CD1 LEU A 64 5.099 -0.748 -6.016 1.00 0.00 C ATOM 928 CD2 LEU A 64 4.419 -3.145 -6.233 1.00 0.00 C ATOM 0 H LEU A 64 7.703 -2.667 -3.590 1.00 0.00 H new ATOM 0 HA LEU A 64 6.723 -4.645 -5.505 1.00 0.00 H new ATOM 0 HB2 LEU A 64 7.492 -1.713 -5.725 1.00 0.00 H new ATOM 0 HB3 LEU A 64 6.888 -2.675 -7.060 1.00 0.00 H new ATOM 0 HG LEU A 64 5.308 -2.248 -4.515 1.00 0.00 H new ATOM 0 HD11 LEU A 64 4.075 -0.500 -5.738 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.786 -0.066 -5.515 1.00 0.00 H new ATOM 0 HD13 LEU A 64 5.215 -0.651 -7.095 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.404 -2.865 -5.952 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.519 -3.107 -7.318 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.626 -4.157 -5.885 1.00 0.00 H new ATOM 940 N ARG A 65 8.797 -4.269 -7.252 1.00 0.00 N ATOM 941 CA ARG A 65 10.032 -4.592 -7.956 1.00 0.00 C ATOM 942 C ARG A 65 10.525 -3.396 -8.767 1.00 0.00 C ATOM 943 O ARG A 65 9.777 -2.463 -9.060 1.00 0.00 O ATOM 944 CB ARG A 65 9.820 -5.794 -8.878 1.00 0.00 C ATOM 945 CG ARG A 65 10.118 -7.129 -8.216 1.00 0.00 C ATOM 946 CD ARG A 65 9.403 -7.261 -6.880 1.00 0.00 C ATOM 947 NE ARG A 65 9.099 -8.652 -6.557 1.00 0.00 N ATOM 948 CZ ARG A 65 8.055 -9.309 -7.050 1.00 0.00 C ATOM 949 NH1 ARG A 65 7.220 -8.705 -7.884 1.00 0.00 N ATOM 950 NH2 ARG A 65 7.845 -10.574 -6.709 1.00 0.00 N ATOM 0 H ARG A 65 7.987 -4.142 -7.858 1.00 0.00 H new ATOM 0 HA ARG A 65 10.789 -4.842 -7.213 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.788 -5.794 -9.229 1.00 0.00 H new ATOM 0 HB3 ARG A 65 10.456 -5.684 -9.757 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.811 -7.940 -8.876 1.00 0.00 H new ATOM 0 HG3 ARG A 65 11.193 -7.230 -8.066 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.024 -6.833 -6.093 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.478 -6.684 -6.905 1.00 0.00 H new ATOM 0 HE ARG A 65 9.722 -9.146 -5.918 1.00 0.00 H new ATOM 0 HH11 ARG A 65 7.378 -7.733 -8.149 1.00 0.00 H new ATOM 0 HH12 ARG A 65 6.419 -9.212 -8.261 1.00 0.00 H new ATOM 0 HH21 ARG A 65 8.485 -11.042 -6.068 1.00 0.00 H new ATOM 0 HH22 ARG A 65 7.043 -11.078 -7.088 1.00 0.00 H new ATOM 964 N PRO A 66 11.813 -3.423 -9.137 1.00 0.00 N ATOM 965 CA PRO A 66 12.434 -2.349 -9.919 1.00 0.00 C ATOM 966 C PRO A 66 11.921 -2.305 -11.354 1.00 0.00 C ATOM 967 O PRO A 66 12.145 -1.333 -12.074 1.00 0.00 O ATOM 968 CB PRO A 66 13.922 -2.707 -9.894 1.00 0.00 C ATOM 969 CG PRO A 66 13.953 -4.182 -9.685 1.00 0.00 C ATOM 970 CD PRO A 66 12.763 -4.503 -8.823 1.00 0.00 C ATOM 0 HA PRO A 66 12.211 -1.365 -9.508 1.00 0.00 H new ATOM 0 HB2 PRO A 66 14.412 -2.429 -10.827 1.00 0.00 H new ATOM 0 HB3 PRO A 66 14.442 -2.182 -9.092 1.00 0.00 H new ATOM 0 HG2 PRO A 66 13.900 -4.712 -10.636 1.00 0.00 H new ATOM 0 HG3 PRO A 66 14.880 -4.488 -9.200 1.00 0.00 H new ATOM 0 HD2 PRO A 66 12.349 -5.483 -9.059 1.00 0.00 H new ATOM 0 HD3 PRO A 66 13.024 -4.513 -7.765 1.00 0.00 H new ATOM 978 N ASN A 67 11.230 -3.364 -11.763 1.00 0.00 N ATOM 979 CA ASN A 67 10.684 -3.446 -13.113 1.00 0.00 C ATOM 980 C ASN A 67 9.160 -3.506 -13.081 1.00 0.00 C ATOM 981 O ASN A 67 8.538 -4.180 -13.902 1.00 0.00 O ATOM 982 CB ASN A 67 11.239 -4.675 -13.837 1.00 0.00 C ATOM 983 CG ASN A 67 10.522 -5.951 -13.442 1.00 0.00 C ATOM 984 OD1 ASN A 67 9.880 -6.017 -12.394 1.00 0.00 O ATOM 985 ND2 ASN A 67 10.628 -6.973 -14.283 1.00 0.00 N ATOM 0 H ASN A 67 11.035 -4.177 -11.179 1.00 0.00 H new ATOM 0 HA ASN A 67 10.983 -2.548 -13.654 1.00 0.00 H new ATOM 0 HB2 ASN A 67 11.150 -4.530 -14.914 1.00 0.00 H new ATOM 0 HB3 ASN A 67 12.302 -4.775 -13.615 1.00 0.00 H new ATOM 0 HD21 ASN A 67 10.167 -7.858 -14.071 1.00 0.00 H new ATOM 0 HD22 ASN A 67 11.171 -6.873 -15.141 1.00 0.00 H new ATOM 992 N SER A 68 8.565 -2.797 -12.127 1.00 0.00 N ATOM 993 CA SER A 68 7.114 -2.772 -11.986 1.00 0.00 C ATOM 994 C SER A 68 6.514 -1.595 -12.750 1.00 0.00 C ATOM 995 O SER A 68 7.069 -0.496 -12.757 1.00 0.00 O ATOM 996 CB SER A 68 6.726 -2.686 -10.508 1.00 0.00 C ATOM 997 OG SER A 68 5.356 -2.356 -10.359 1.00 0.00 O ATOM 0 H SER A 68 9.065 -2.232 -11.440 1.00 0.00 H new ATOM 0 HA SER A 68 6.717 -3.696 -12.406 1.00 0.00 H new ATOM 0 HB2 SER A 68 6.929 -3.639 -10.019 1.00 0.00 H new ATOM 0 HB3 SER A 68 7.340 -1.936 -10.011 1.00 0.00 H new ATOM 0 HG SER A 68 5.133 -2.309 -9.406 1.00 0.00 H new ATOM 1003 N LYS A 69 5.376 -1.834 -13.392 1.00 0.00 N ATOM 1004 CA LYS A 69 4.697 -0.796 -14.159 1.00 0.00 C ATOM 1005 C LYS A 69 3.708 -0.032 -13.284 1.00 0.00 C ATOM 1006 O LYS A 69 3.792 1.189 -13.155 1.00 0.00 O ATOM 1007 CB LYS A 69 3.967 -1.412 -15.355 1.00 0.00 C ATOM 1008 CG LYS A 69 4.893 -2.093 -16.348 1.00 0.00 C ATOM 1009 CD LYS A 69 4.125 -2.997 -17.297 1.00 0.00 C ATOM 1010 CE LYS A 69 3.660 -2.241 -18.533 1.00 0.00 C ATOM 1011 NZ LYS A 69 4.806 -1.766 -19.356 1.00 0.00 N ATOM 0 H LYS A 69 4.904 -2.738 -13.397 1.00 0.00 H new ATOM 0 HA LYS A 69 5.450 -0.096 -14.522 1.00 0.00 H new ATOM 0 HB2 LYS A 69 3.240 -2.139 -14.991 1.00 0.00 H new ATOM 0 HB3 LYS A 69 3.407 -0.631 -15.870 1.00 0.00 H new ATOM 0 HG2 LYS A 69 5.433 -1.338 -16.920 1.00 0.00 H new ATOM 0 HG3 LYS A 69 5.638 -2.678 -15.810 1.00 0.00 H new ATOM 0 HD2 LYS A 69 4.757 -3.833 -17.597 1.00 0.00 H new ATOM 0 HD3 LYS A 69 3.262 -3.419 -16.781 1.00 0.00 H new ATOM 0 HE2 LYS A 69 3.023 -2.888 -19.136 1.00 0.00 H new ATOM 0 HE3 LYS A 69 3.052 -1.388 -18.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 4.499 -1.648 -20.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 5.144 -0.854 -18.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 5.576 -2.464 -19.314 1.00 0.00 H new ATOM 1025 N LYS A 70 2.772 -0.759 -12.684 1.00 0.00 N ATOM 1026 CA LYS A 70 1.768 -0.152 -11.819 1.00 0.00 C ATOM 1027 C LYS A 70 1.512 -1.018 -10.590 1.00 0.00 C ATOM 1028 O LYS A 70 1.810 -2.212 -10.589 1.00 0.00 O ATOM 1029 CB LYS A 70 0.461 0.058 -12.588 1.00 0.00 C ATOM 1030 CG LYS A 70 0.416 1.363 -13.365 1.00 0.00 C ATOM 1031 CD LYS A 70 -1.006 1.878 -13.507 1.00 0.00 C ATOM 1032 CE LYS A 70 -1.466 2.601 -12.250 1.00 0.00 C ATOM 1033 NZ LYS A 70 -0.903 3.977 -12.164 1.00 0.00 N ATOM 0 H LYS A 70 2.688 -1.771 -12.781 1.00 0.00 H new ATOM 0 HA LYS A 70 2.148 0.815 -11.488 1.00 0.00 H new ATOM 0 HB2 LYS A 70 0.319 -0.772 -13.280 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -0.372 0.034 -11.886 1.00 0.00 H new ATOM 0 HG2 LYS A 70 1.026 2.111 -12.858 1.00 0.00 H new ATOM 0 HG3 LYS A 70 0.851 1.214 -14.353 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -1.065 2.555 -14.359 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -1.677 1.044 -13.714 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -2.555 2.653 -12.239 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -1.165 2.030 -11.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -1.293 4.460 -11.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 0.132 3.924 -12.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -1.155 4.509 -13.021 1.00 0.00 H new ATOM 1047 N TRP A 71 0.959 -0.409 -9.547 1.00 0.00 N ATOM 1048 CA TRP A 71 0.663 -1.126 -8.312 1.00 0.00 C ATOM 1049 C TRP A 71 -0.803 -0.963 -7.927 1.00 0.00 C ATOM 1050 O TRP A 71 -1.429 0.048 -8.245 1.00 0.00 O ATOM 1051 CB TRP A 71 1.560 -0.624 -7.179 1.00 0.00 C ATOM 1052 CG TRP A 71 0.936 -0.761 -5.823 1.00 0.00 C ATOM 1053 CD1 TRP A 71 1.064 -1.815 -4.965 1.00 0.00 C ATOM 1054 CD2 TRP A 71 0.085 0.189 -5.172 1.00 0.00 C ATOM 1055 NE1 TRP A 71 0.344 -1.578 -3.819 1.00 0.00 N ATOM 1056 CE2 TRP A 71 -0.265 -0.355 -3.921 1.00 0.00 C ATOM 1057 CE3 TRP A 71 -0.413 1.446 -5.523 1.00 0.00 C ATOM 1058 CZ2 TRP A 71 -1.091 0.316 -3.022 1.00 0.00 C ATOM 1059 CZ3 TRP A 71 -1.233 2.111 -4.631 1.00 0.00 C ATOM 1060 CH2 TRP A 71 -1.564 1.545 -3.392 1.00 0.00 C ATOM 0 H TRP A 71 0.707 0.579 -9.532 1.00 0.00 H new ATOM 0 HA TRP A 71 0.860 -2.185 -8.479 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.499 -1.177 -7.197 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.804 0.424 -7.355 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.646 -2.704 -5.158 1.00 0.00 H new ATOM 0 HE1 TRP A 71 0.274 -2.210 -3.022 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.162 1.890 -6.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.349 -0.118 -2.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -1.625 3.083 -4.893 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.206 2.090 -2.716 1.00 0.00 H new ATOM 1071 N GLU A 72 -1.345 -1.964 -7.240 1.00 0.00 N ATOM 1072 CA GLU A 72 -2.739 -1.929 -6.812 1.00 0.00 C ATOM 1073 C GLU A 72 -2.845 -2.035 -5.293 1.00 0.00 C ATOM 1074 O GLU A 72 -1.914 -2.485 -4.625 1.00 0.00 O ATOM 1075 CB GLU A 72 -3.525 -3.065 -7.470 1.00 0.00 C ATOM 1076 CG GLU A 72 -3.464 -3.049 -8.988 1.00 0.00 C ATOM 1077 CD GLU A 72 -2.304 -3.858 -9.533 1.00 0.00 C ATOM 1078 OE1 GLU A 72 -1.968 -4.897 -8.928 1.00 0.00 O ATOM 1079 OE2 GLU A 72 -1.732 -3.452 -10.567 1.00 0.00 O ATOM 0 H GLU A 72 -0.841 -2.808 -6.968 1.00 0.00 H new ATOM 0 HA GLU A 72 -3.164 -0.975 -7.122 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -3.139 -4.019 -7.110 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -4.567 -3.004 -7.156 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.398 -3.443 -9.390 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -3.378 -2.019 -9.334 1.00 0.00 H new ATOM 1086 N CYS A 73 -3.985 -1.616 -4.755 1.00 0.00 N ATOM 1087 CA CYS A 73 -4.214 -1.662 -3.316 1.00 0.00 C ATOM 1088 C CYS A 73 -4.764 -3.022 -2.896 1.00 0.00 C ATOM 1089 O CYS A 73 -5.088 -3.859 -3.737 1.00 0.00 O ATOM 1090 CB CYS A 73 -5.185 -0.556 -2.898 1.00 0.00 C ATOM 1091 SG CYS A 73 -6.909 -0.846 -3.412 1.00 0.00 S ATOM 0 H CYS A 73 -4.765 -1.241 -5.294 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.258 -1.506 -2.816 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -5.153 -0.450 -1.814 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -4.845 0.390 -3.320 1.00 0.00 H new ATOM 0 HG CYS A 73 -7.316 0.147 -4.145 1.00 0.00 H new ATOM 1096 N ASN A 74 -4.866 -3.235 -1.588 1.00 0.00 N ATOM 1097 CA ASN A 74 -5.375 -4.493 -1.055 1.00 0.00 C ATOM 1098 C ASN A 74 -6.822 -4.720 -1.485 1.00 0.00 C ATOM 1099 O ASN A 74 -7.127 -5.686 -2.183 1.00 0.00 O ATOM 1100 CB ASN A 74 -5.278 -4.501 0.472 1.00 0.00 C ATOM 1101 CG ASN A 74 -5.215 -5.906 1.039 1.00 0.00 C ATOM 1102 OD1 ASN A 74 -6.226 -6.604 1.114 1.00 0.00 O ATOM 1103 ND2 ASN A 74 -4.022 -6.327 1.444 1.00 0.00 N ATOM 0 H ASN A 74 -4.603 -2.552 -0.878 1.00 0.00 H new ATOM 0 HA ASN A 74 -4.764 -5.302 -1.455 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -4.391 -3.948 0.780 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -6.140 -3.981 0.891 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -3.917 -7.263 1.836 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -3.210 -5.714 1.363 1.00 0.00 H new ATOM 1110 N GLU A 75 -7.706 -3.821 -1.064 1.00 0.00 N ATOM 1111 CA GLU A 75 -9.120 -3.924 -1.406 1.00 0.00 C ATOM 1112 C GLU A 75 -9.300 -4.488 -2.812 1.00 0.00 C ATOM 1113 O GLU A 75 -10.158 -5.340 -3.046 1.00 0.00 O ATOM 1114 CB GLU A 75 -9.793 -2.553 -1.304 1.00 0.00 C ATOM 1115 CG GLU A 75 -9.967 -2.065 0.125 1.00 0.00 C ATOM 1116 CD GLU A 75 -10.615 -0.696 0.199 1.00 0.00 C ATOM 1117 OE1 GLU A 75 -11.399 -0.362 -0.714 1.00 0.00 O ATOM 1118 OE2 GLU A 75 -10.338 0.040 1.168 1.00 0.00 O ATOM 0 H GLU A 75 -7.469 -3.014 -0.487 1.00 0.00 H new ATOM 0 HA GLU A 75 -9.590 -4.605 -0.697 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -9.201 -1.825 -1.858 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -10.770 -2.601 -1.784 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -10.575 -2.781 0.678 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -8.993 -2.029 0.614 1.00 0.00 H new ATOM 1125 N CYS A 76 -8.487 -4.005 -3.745 1.00 0.00 N ATOM 1126 CA CYS A 76 -8.555 -4.459 -5.129 1.00 0.00 C ATOM 1127 C CYS A 76 -7.858 -5.806 -5.295 1.00 0.00 C ATOM 1128 O CYS A 76 -8.464 -6.780 -5.744 1.00 0.00 O ATOM 1129 CB CYS A 76 -7.918 -3.425 -6.059 1.00 0.00 C ATOM 1130 SG CYS A 76 -8.886 -1.892 -6.241 1.00 0.00 S ATOM 0 H CYS A 76 -7.773 -3.299 -3.568 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.605 -4.578 -5.394 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.927 -3.174 -5.681 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.779 -3.873 -7.043 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.509 -1.031 -5.343 1.00 0.00 H new ATOM 1135 N LEU A 77 -6.582 -5.855 -4.930 1.00 0.00 N ATOM 1136 CA LEU A 77 -5.801 -7.082 -5.038 1.00 0.00 C ATOM 1137 C LEU A 77 -6.649 -8.299 -4.681 1.00 0.00 C ATOM 1138 O LEU A 77 -7.652 -8.202 -3.974 1.00 0.00 O ATOM 1139 CB LEU A 77 -4.577 -7.013 -4.123 1.00 0.00 C ATOM 1140 CG LEU A 77 -3.407 -6.169 -4.631 1.00 0.00 C ATOM 1141 CD1 LEU A 77 -2.358 -6.002 -3.543 1.00 0.00 C ATOM 1142 CD2 LEU A 77 -2.794 -6.800 -5.873 1.00 0.00 C ATOM 0 H LEU A 77 -6.066 -5.059 -4.556 1.00 0.00 H new ATOM 0 HA LEU A 77 -5.469 -7.183 -6.071 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.892 -6.618 -3.157 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -4.219 -8.028 -3.951 1.00 0.00 H new ATOM 0 HG LEU A 77 -3.785 -5.182 -4.898 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -1.533 -5.399 -3.922 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -2.804 -5.506 -2.681 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -1.984 -6.981 -3.245 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.963 -6.186 -6.221 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -2.431 -7.799 -5.632 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -3.548 -6.867 -6.657 1.00 0.00 H new