USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=17 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 154:sc= 1.38 USER MOD Set 1.2: A 52 CYS SG : rot -38:sc= 0.858 USER MOD Set 1.3: A 73 CYS SG : rot -128:sc= 0.466 USER MOD Set 1.4: A 76 CYS SG : rot 84:sc= -1.01 USER MOD Set 2.1: A 24 CYS SG : rot 87:sc= 0.226 USER MOD Set 2.2: A 29 CYS SG : rot 116:sc= 1.08 USER MOD Set 2.3: A 57 THR OG1 : rot -90:sc= -0.184 USER MOD Set 2.4: A 61 CYS SG : rot 127:sc= -6.15! USER MOD Set 3.1: A 33 GLN : amide:sc= -0.49! C(o=-0.069!,f=-3.9!) USER MOD Set 3.2: A 37 SER OG : rot 173:sc= 0.421 USER MOD Single : A 23 HIS : no HD1:sc= -0.272 X(o=-0.27,f=-0.0016) USER MOD Single : A 31 TYR OH : 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 55 HIS : no HD1:sc= -2.43! C(o=-2.4!,f=-2.1!) USER MOD Single : A 58 HIS : no HD1:sc= -3.75 K(o=-3.7,f=-6.2!) USER MOD Single : A 62 SER OG : rot -80:sc= 1.08 USER MOD Single : A 63 SER OG : rot 64:sc= 1.09 USER MOD Single : A 67 ASN :FLIP amide:sc= -0.291 F(o=-1,f=-0.29) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -149:sc= -0.34 (180deg=-1.58!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 294 N ARG A 22 -3.747 10.264 -0.498 1.00 0.00 N ATOM 295 CA ARG A 22 -2.314 9.996 -0.480 1.00 0.00 C ATOM 296 C ARG A 22 -1.836 9.685 0.935 1.00 0.00 C ATOM 297 O ARG A 22 -1.514 10.590 1.706 1.00 0.00 O ATOM 298 CB ARG A 22 -1.542 11.193 -1.039 1.00 0.00 C ATOM 299 CG ARG A 22 -1.959 12.523 -0.433 1.00 0.00 C ATOM 300 CD ARG A 22 -1.240 13.688 -1.096 1.00 0.00 C ATOM 301 NE ARG A 22 -1.983 14.210 -2.240 1.00 0.00 N ATOM 302 CZ ARG A 22 -2.955 15.110 -2.136 1.00 0.00 C ATOM 303 NH1 ARG A 22 -3.298 15.586 -0.948 1.00 0.00 N ATOM 304 NH2 ARG A 22 -3.584 15.536 -3.224 1.00 0.00 N ATOM 0 HA ARG A 22 -2.125 9.125 -1.108 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.477 11.042 -0.864 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.685 11.235 -2.119 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.036 12.651 -0.540 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.743 12.521 0.635 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.091 14.484 -0.367 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.251 13.365 -1.422 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.743 13.865 -3.169 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.815 15.262 -0.110 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.045 16.277 -0.872 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.321 15.173 -4.140 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.330 16.227 -3.144 1.00 0.00 H new ATOM 318 N HIS A 23 -1.792 8.399 1.270 1.00 0.00 N ATOM 319 CA HIS A 23 -1.353 7.969 2.593 1.00 0.00 C ATOM 320 C HIS A 23 -0.667 6.608 2.521 1.00 0.00 C ATOM 321 O HIS A 23 -1.273 5.616 2.113 1.00 0.00 O ATOM 322 CB HIS A 23 -2.542 7.904 3.552 1.00 0.00 C ATOM 323 CG HIS A 23 -2.149 7.681 4.980 1.00 0.00 C ATOM 324 ND1 HIS A 23 -2.276 8.647 5.955 1.00 0.00 N ATOM 325 CD2 HIS A 23 -1.629 6.593 5.595 1.00 0.00 C ATOM 326 CE1 HIS A 23 -1.851 8.164 7.109 1.00 0.00 C ATOM 327 NE2 HIS A 23 -1.454 6.919 6.918 1.00 0.00 N ATOM 0 H HIS A 23 -2.055 7.638 0.644 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.635 8.699 2.966 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.107 8.833 3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.208 7.101 3.238 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.395 5.646 5.132 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.832 8.697 8.048 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.078 6.300 7.636 1.00 0.00 H new ATOM 336 N CYS A 24 0.600 6.567 2.920 1.00 0.00 N ATOM 337 CA CYS A 24 1.369 5.329 2.900 1.00 0.00 C ATOM 338 C CYS A 24 0.582 4.189 3.540 1.00 0.00 C ATOM 339 O CYS A 24 0.419 4.142 4.760 1.00 0.00 O ATOM 340 CB CYS A 24 2.699 5.519 3.631 1.00 0.00 C ATOM 341 SG CYS A 24 3.544 3.961 4.054 1.00 0.00 S ATOM 0 H CYS A 24 1.116 7.378 3.261 1.00 0.00 H new ATOM 0 HA CYS A 24 1.567 5.070 1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.361 6.121 3.009 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.521 6.083 4.546 1.00 0.00 H new ATOM 0 HG CYS A 24 4.289 3.586 3.056 1.00 0.00 H new ATOM 346 N ASP A 25 0.096 3.274 2.710 1.00 0.00 N ATOM 347 CA ASP A 25 -0.673 2.133 3.194 1.00 0.00 C ATOM 348 C ASP A 25 -0.001 0.820 2.805 1.00 0.00 C ATOM 349 O ASP A 25 -0.671 -0.179 2.545 1.00 0.00 O ATOM 350 CB ASP A 25 -2.096 2.177 2.636 1.00 0.00 C ATOM 351 CG ASP A 25 -3.048 2.940 3.537 1.00 0.00 C ATOM 352 OD1 ASP A 25 -2.565 3.681 4.419 1.00 0.00 O ATOM 353 OD2 ASP A 25 -4.276 2.796 3.359 1.00 0.00 O ATOM 0 H ASP A 25 0.221 3.300 1.698 1.00 0.00 H new ATOM 0 HA ASP A 25 -0.715 2.190 4.282 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.082 2.642 1.650 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.463 1.159 2.504 1.00 0.00 H new ATOM 358 N ALA A 26 1.327 0.830 2.766 1.00 0.00 N ATOM 359 CA ALA A 26 2.090 -0.360 2.410 1.00 0.00 C ATOM 360 C ALA A 26 2.378 -1.216 3.638 1.00 0.00 C ATOM 361 O ALA A 26 2.179 -0.796 4.778 1.00 0.00 O ATOM 362 CB ALA A 26 3.389 0.032 1.721 1.00 0.00 C ATOM 0 H ALA A 26 1.897 1.649 2.977 1.00 0.00 H new ATOM 0 HA ALA A 26 1.490 -0.953 1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.948 -0.867 1.461 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.165 0.595 0.815 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.986 0.649 2.393 1.00 0.00 H new ATOM 368 N PRO A 27 2.857 -2.447 3.404 1.00 0.00 N ATOM 369 CA PRO A 27 3.181 -3.388 4.480 1.00 0.00 C ATOM 370 C PRO A 27 4.408 -2.956 5.277 1.00 0.00 C ATOM 371 O PRO A 27 4.370 -2.895 6.507 1.00 0.00 O ATOM 372 CB PRO A 27 3.461 -4.696 3.735 1.00 0.00 C ATOM 373 CG PRO A 27 3.887 -4.272 2.372 1.00 0.00 C ATOM 374 CD PRO A 27 3.118 -3.014 2.071 1.00 0.00 C ATOM 0 HA PRO A 27 2.377 -3.462 5.213 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.240 -5.275 4.231 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.573 -5.326 3.694 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.961 -4.091 2.338 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.671 -5.047 1.637 1.00 0.00 H new ATOM 0 HD2 PRO A 27 3.695 -2.329 1.449 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.192 -3.227 1.537 1.00 0.00 H new ATOM 382 N ILE A 28 5.492 -2.658 4.570 1.00 0.00 N ATOM 383 CA ILE A 28 6.728 -2.230 5.213 1.00 0.00 C ATOM 384 C ILE A 28 7.278 -0.965 4.562 1.00 0.00 C ATOM 385 O ILE A 28 7.308 -0.848 3.336 1.00 0.00 O ATOM 386 CB ILE A 28 7.803 -3.332 5.156 1.00 0.00 C ATOM 387 CG1 ILE A 28 7.331 -4.575 5.913 1.00 0.00 C ATOM 388 CG2 ILE A 28 9.116 -2.821 5.730 1.00 0.00 C ATOM 389 CD1 ILE A 28 7.086 -4.329 7.385 1.00 0.00 C ATOM 0 H ILE A 28 5.540 -2.705 3.552 1.00 0.00 H new ATOM 0 HA ILE A 28 6.486 -2.023 6.255 1.00 0.00 H new ATOM 0 HB ILE A 28 7.967 -3.606 4.114 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.412 -4.941 5.456 1.00 0.00 H new ATOM 0 HG13 ILE A 28 8.077 -5.362 5.804 1.00 0.00 H new ATOM 0 HG21 ILE A 28 9.866 -3.611 5.683 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.457 -1.963 5.151 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.968 -2.523 6.768 1.00 0.00 H new ATOM 0 HD11 ILE A 28 6.754 -5.253 7.858 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.009 -3.992 7.856 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.318 -3.565 7.503 1.00 0.00 H new ATOM 401 N CYS A 29 7.713 -0.021 5.389 1.00 0.00 N ATOM 402 CA CYS A 29 8.263 1.235 4.896 1.00 0.00 C ATOM 403 C CYS A 29 9.766 1.308 5.149 1.00 0.00 C ATOM 404 O CYS A 29 10.277 0.712 6.099 1.00 0.00 O ATOM 405 CB CYS A 29 7.564 2.420 5.565 1.00 0.00 C ATOM 406 SG CYS A 29 7.487 3.918 4.531 1.00 0.00 S ATOM 0 H CYS A 29 7.695 -0.103 6.406 1.00 0.00 H new ATOM 0 HA CYS A 29 8.091 1.280 3.821 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.550 2.125 5.835 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.084 2.658 6.493 1.00 0.00 H new ATOM 0 HG CYS A 29 6.245 4.202 4.271 1.00 0.00 H new ATOM 411 N LEU A 30 10.470 2.042 4.295 1.00 0.00 N ATOM 412 CA LEU A 30 11.915 2.194 4.425 1.00 0.00 C ATOM 413 C LEU A 30 12.294 3.659 4.617 1.00 0.00 C ATOM 414 O LEU A 30 13.267 3.975 5.302 1.00 0.00 O ATOM 415 CB LEU A 30 12.621 1.630 3.191 1.00 0.00 C ATOM 416 CG LEU A 30 12.162 0.247 2.728 1.00 0.00 C ATOM 417 CD1 LEU A 30 12.323 0.107 1.223 1.00 0.00 C ATOM 418 CD2 LEU A 30 12.938 -0.843 3.453 1.00 0.00 C ATOM 0 H LEU A 30 10.063 2.542 3.504 1.00 0.00 H new ATOM 0 HA LEU A 30 12.236 1.637 5.305 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.484 2.331 2.367 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.690 1.585 3.398 1.00 0.00 H new ATOM 0 HG LEU A 30 11.105 0.136 2.971 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.991 -0.884 0.912 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.722 0.865 0.721 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.371 0.239 0.955 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.598 -1.821 3.111 1.00 0.00 H new ATOM 0 HD22 LEU A 30 14.002 -0.734 3.242 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.771 -0.756 4.527 1.00 0.00 H new ATOM 430 N TYR A 31 11.517 4.549 4.009 1.00 0.00 N ATOM 431 CA TYR A 31 11.771 5.981 4.113 1.00 0.00 C ATOM 432 C TYR A 31 11.791 6.427 5.571 1.00 0.00 C ATOM 433 O TYR A 31 10.787 6.325 6.276 1.00 0.00 O ATOM 434 CB TYR A 31 10.708 6.766 3.342 1.00 0.00 C ATOM 435 CG TYR A 31 11.137 8.169 2.975 1.00 0.00 C ATOM 436 CD1 TYR A 31 12.056 8.391 1.957 1.00 0.00 C ATOM 437 CD2 TYR A 31 10.623 9.271 3.647 1.00 0.00 C ATOM 438 CE1 TYR A 31 12.452 9.671 1.620 1.00 0.00 C ATOM 439 CE2 TYR A 31 11.012 10.555 3.315 1.00 0.00 C ATOM 440 CZ TYR A 31 11.927 10.749 2.301 1.00 0.00 C ATOM 441 OH TYR A 31 12.317 12.026 1.967 1.00 0.00 O ATOM 0 H TYR A 31 10.707 4.304 3.440 1.00 0.00 H new ATOM 0 HA TYR A 31 12.750 6.183 3.677 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.456 6.222 2.431 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.800 6.818 3.943 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.468 7.549 1.420 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.908 9.122 4.442 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.169 9.826 0.827 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.602 11.401 3.846 1.00 0.00 H new ATOM 0 HH TYR A 31 11.853 12.670 2.541 1.00 0.00 H new ATOM 451 N GLU A 32 12.941 6.924 6.016 1.00 0.00 N ATOM 452 CA GLU A 32 13.092 7.385 7.391 1.00 0.00 C ATOM 453 C GLU A 32 11.792 7.997 7.906 1.00 0.00 C ATOM 454 O GLU A 32 11.183 7.485 8.844 1.00 0.00 O ATOM 455 CB GLU A 32 14.224 8.410 7.487 1.00 0.00 C ATOM 456 CG GLU A 32 14.775 8.580 8.893 1.00 0.00 C ATOM 457 CD GLU A 32 13.963 9.554 9.724 1.00 0.00 C ATOM 458 OE1 GLU A 32 13.816 10.718 9.296 1.00 0.00 O ATOM 459 OE2 GLU A 32 13.476 9.154 10.802 1.00 0.00 O ATOM 0 H GLU A 32 13.781 7.018 5.445 1.00 0.00 H new ATOM 0 HA GLU A 32 13.338 6.523 8.011 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.034 8.108 6.823 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.861 9.374 7.129 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.794 7.611 9.391 1.00 0.00 H new ATOM 0 HG3 GLU A 32 15.806 8.929 8.835 1.00 0.00 H new ATOM 466 N GLN A 33 11.376 9.096 7.284 1.00 0.00 N ATOM 467 CA GLN A 33 10.150 9.779 7.680 1.00 0.00 C ATOM 468 C GLN A 33 9.003 8.787 7.842 1.00 0.00 C ATOM 469 O GLN A 33 8.416 8.671 8.917 1.00 0.00 O ATOM 470 CB GLN A 33 9.777 10.843 6.646 1.00 0.00 C ATOM 471 CG GLN A 33 9.094 12.061 7.246 1.00 0.00 C ATOM 472 CD GLN A 33 9.318 13.318 6.427 1.00 0.00 C ATOM 473 OE1 GLN A 33 9.424 13.263 5.202 1.00 0.00 O ATOM 474 NE2 GLN A 33 9.392 14.459 7.102 1.00 0.00 N ATOM 0 H GLN A 33 11.869 9.532 6.505 1.00 0.00 H new ATOM 0 HA GLN A 33 10.327 10.262 8.641 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.679 11.163 6.124 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.118 10.398 5.900 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.024 11.870 7.326 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.466 12.220 8.258 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.298 14.458 8.118 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.542 15.337 6.605 1.00 0.00 H new ATOM 483 N GLY A 34 8.687 8.072 6.766 1.00 0.00 N ATOM 484 CA GLY A 34 7.611 7.100 6.810 1.00 0.00 C ATOM 485 C GLY A 34 6.289 7.677 6.347 1.00 0.00 C ATOM 486 O GLY A 34 5.479 6.979 5.735 1.00 0.00 O ATOM 0 H GLY A 34 9.158 8.149 5.864 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.871 6.247 6.184 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.504 6.727 7.829 1.00 0.00 H new ATOM 490 N ARG A 35 6.067 8.954 6.640 1.00 0.00 N ATOM 491 CA ARG A 35 4.832 9.624 6.252 1.00 0.00 C ATOM 492 C ARG A 35 4.597 9.503 4.749 1.00 0.00 C ATOM 493 O ARG A 35 5.337 8.812 4.048 1.00 0.00 O ATOM 494 CB ARG A 35 4.878 11.099 6.654 1.00 0.00 C ATOM 495 CG ARG A 35 5.633 11.976 5.668 1.00 0.00 C ATOM 496 CD ARG A 35 5.281 13.445 5.845 1.00 0.00 C ATOM 497 NE ARG A 35 6.395 14.321 5.492 1.00 0.00 N ATOM 498 CZ ARG A 35 6.243 15.583 5.105 1.00 0.00 C ATOM 499 NH1 ARG A 35 5.031 16.113 5.024 1.00 0.00 N ATOM 500 NH2 ARG A 35 7.305 16.317 4.800 1.00 0.00 N ATOM 0 H ARG A 35 6.727 9.546 7.145 1.00 0.00 H new ATOM 0 HA ARG A 35 4.006 9.138 6.772 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.859 11.472 6.752 1.00 0.00 H new ATOM 0 HB3 ARG A 35 5.345 11.185 7.635 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.706 11.839 5.805 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.399 11.665 4.650 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.418 13.688 5.225 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.991 13.626 6.880 1.00 0.00 H new ATOM 0 HE ARG A 35 7.341 13.944 5.545 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.212 15.552 5.259 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.917 17.082 4.727 1.00 0.00 H new ATOM 0 HH21 ARG A 35 8.239 15.913 4.862 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.187 17.286 4.503 1.00 0.00 H new ATOM 514 N ASP A 36 3.562 10.178 4.261 1.00 0.00 N ATOM 515 CA ASP A 36 3.229 10.146 2.842 1.00 0.00 C ATOM 516 C ASP A 36 4.170 11.042 2.043 1.00 0.00 C ATOM 517 O ASP A 36 3.732 11.823 1.198 1.00 0.00 O ATOM 518 CB ASP A 36 1.780 10.586 2.626 1.00 0.00 C ATOM 519 CG ASP A 36 0.892 10.253 3.808 1.00 0.00 C ATOM 520 OD1 ASP A 36 1.170 9.248 4.494 1.00 0.00 O ATOM 521 OD2 ASP A 36 -0.082 10.998 4.047 1.00 0.00 O ATOM 0 H ASP A 36 2.939 10.754 4.827 1.00 0.00 H new ATOM 0 HA ASP A 36 3.345 9.121 2.490 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.753 11.661 2.446 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.386 10.103 1.732 1.00 0.00 H new ATOM 526 N SER A 37 5.465 10.925 2.317 1.00 0.00 N ATOM 527 CA SER A 37 6.468 11.729 1.628 1.00 0.00 C ATOM 528 C SER A 37 6.951 11.026 0.362 1.00 0.00 C ATOM 529 O SER A 37 7.321 9.852 0.393 1.00 0.00 O ATOM 530 CB SER A 37 7.654 12.007 2.554 1.00 0.00 C ATOM 531 OG SER A 37 7.458 13.204 3.287 1.00 0.00 O ATOM 0 H SER A 37 5.845 10.281 3.011 1.00 0.00 H new ATOM 0 HA SER A 37 6.008 12.676 1.345 1.00 0.00 H new ATOM 0 HB2 SER A 37 7.785 11.172 3.243 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.569 12.082 1.966 1.00 0.00 H new ATOM 0 HG SER A 37 8.175 13.304 3.947 1.00 0.00 H new ATOM 537 N PHE A 38 6.945 11.753 -0.750 1.00 0.00 N ATOM 538 CA PHE A 38 7.381 11.201 -2.027 1.00 0.00 C ATOM 539 C PHE A 38 8.006 12.283 -2.903 1.00 0.00 C ATOM 540 O PHE A 38 7.810 13.475 -2.668 1.00 0.00 O ATOM 541 CB PHE A 38 6.201 10.557 -2.758 1.00 0.00 C ATOM 542 CG PHE A 38 5.285 9.783 -1.852 1.00 0.00 C ATOM 543 CD1 PHE A 38 4.260 10.421 -1.172 1.00 0.00 C ATOM 544 CD2 PHE A 38 5.450 8.418 -1.681 1.00 0.00 C ATOM 545 CE1 PHE A 38 3.416 9.712 -0.339 1.00 0.00 C ATOM 546 CE2 PHE A 38 4.609 7.704 -0.849 1.00 0.00 C ATOM 547 CZ PHE A 38 3.591 8.352 -0.176 1.00 0.00 C ATOM 0 H PHE A 38 6.643 12.726 -0.793 1.00 0.00 H new ATOM 0 HA PHE A 38 8.135 10.440 -1.826 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.628 11.335 -3.262 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.583 9.890 -3.531 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.119 11.485 -1.295 1.00 0.00 H new ATOM 0 HD2 PHE A 38 6.245 7.906 -2.204 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.620 10.221 0.184 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.747 6.640 -0.725 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.934 7.796 0.476 1.00 0.00 H new ATOM 557 N GLU A 39 8.759 11.857 -3.912 1.00 0.00 N ATOM 558 CA GLU A 39 9.414 12.790 -4.822 1.00 0.00 C ATOM 559 C GLU A 39 8.755 12.762 -6.198 1.00 0.00 C ATOM 560 O GLU A 39 7.996 11.845 -6.516 1.00 0.00 O ATOM 561 CB GLU A 39 10.901 12.453 -4.950 1.00 0.00 C ATOM 562 CG GLU A 39 11.170 11.162 -5.705 1.00 0.00 C ATOM 563 CD GLU A 39 12.548 10.597 -5.421 1.00 0.00 C ATOM 564 OE1 GLU A 39 13.520 11.380 -5.408 1.00 0.00 O ATOM 565 OE2 GLU A 39 12.654 9.370 -5.213 1.00 0.00 O ATOM 0 H GLU A 39 8.931 10.873 -4.120 1.00 0.00 H new ATOM 0 HA GLU A 39 9.310 13.793 -4.409 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.408 13.273 -5.458 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.335 12.378 -3.953 1.00 0.00 H new ATOM 0 HG2 GLU A 39 10.416 10.423 -5.434 1.00 0.00 H new ATOM 0 HG3 GLU A 39 11.069 11.343 -6.775 1.00 0.00 H new ATOM 572 N ASP A 40 9.049 13.771 -7.009 1.00 0.00 N ATOM 573 CA ASP A 40 8.486 13.863 -8.351 1.00 0.00 C ATOM 574 C ASP A 40 8.584 12.523 -9.074 1.00 0.00 C ATOM 575 O ASP A 40 7.660 12.120 -9.780 1.00 0.00 O ATOM 576 CB ASP A 40 9.207 14.945 -9.157 1.00 0.00 C ATOM 577 CG ASP A 40 8.366 15.471 -10.303 1.00 0.00 C ATOM 578 OD1 ASP A 40 7.273 16.014 -10.037 1.00 0.00 O ATOM 579 OD2 ASP A 40 8.800 15.339 -11.467 1.00 0.00 O ATOM 0 H ASP A 40 9.674 14.538 -6.761 1.00 0.00 H new ATOM 0 HA ASP A 40 7.433 14.130 -8.259 1.00 0.00 H new ATOM 0 HB2 ASP A 40 9.472 15.770 -8.496 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.139 14.540 -9.551 1.00 0.00 H new ATOM 584 N GLU A 41 9.709 11.839 -8.893 1.00 0.00 N ATOM 585 CA GLU A 41 9.927 10.545 -9.530 1.00 0.00 C ATOM 586 C GLU A 41 11.073 9.794 -8.858 1.00 0.00 C ATOM 587 O GLU A 41 12.080 10.389 -8.476 1.00 0.00 O ATOM 588 CB GLU A 41 10.226 10.729 -11.019 1.00 0.00 C ATOM 589 CG GLU A 41 8.981 10.873 -11.877 1.00 0.00 C ATOM 590 CD GLU A 41 9.255 10.633 -13.349 1.00 0.00 C ATOM 591 OE1 GLU A 41 10.375 10.944 -13.803 1.00 0.00 O ATOM 592 OE2 GLU A 41 8.348 10.132 -14.047 1.00 0.00 O ATOM 0 H GLU A 41 10.483 12.159 -8.311 1.00 0.00 H new ATOM 0 HA GLU A 41 9.016 9.956 -9.420 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.851 11.613 -11.149 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.804 9.875 -11.373 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.224 10.169 -11.533 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.568 11.873 -11.747 1.00 0.00 H new ATOM 599 N GLY A 42 10.912 8.482 -8.718 1.00 0.00 N ATOM 600 CA GLY A 42 11.939 7.671 -8.092 1.00 0.00 C ATOM 601 C GLY A 42 11.364 6.628 -7.155 1.00 0.00 C ATOM 602 O GLY A 42 10.149 6.553 -6.969 1.00 0.00 O ATOM 0 H GLY A 42 10.088 7.966 -9.027 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.527 7.176 -8.864 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.620 8.317 -7.538 1.00 0.00 H new ATOM 606 N ARG A 43 12.237 5.819 -6.564 1.00 0.00 N ATOM 607 CA ARG A 43 11.809 4.773 -5.644 1.00 0.00 C ATOM 608 C ARG A 43 10.822 5.323 -4.618 1.00 0.00 C ATOM 609 O ARG A 43 9.883 4.636 -4.216 1.00 0.00 O ATOM 610 CB ARG A 43 13.018 4.165 -4.930 1.00 0.00 C ATOM 611 CG ARG A 43 13.811 5.171 -4.111 1.00 0.00 C ATOM 612 CD ARG A 43 15.083 4.554 -3.552 1.00 0.00 C ATOM 613 NE ARG A 43 14.807 3.373 -2.739 1.00 0.00 N ATOM 614 CZ ARG A 43 15.752 2.656 -2.140 1.00 0.00 C ATOM 615 NH1 ARG A 43 17.027 2.998 -2.263 1.00 0.00 N ATOM 616 NH2 ARG A 43 15.422 1.594 -1.416 1.00 0.00 N ATOM 0 H ARG A 43 13.246 5.868 -6.706 1.00 0.00 H new ATOM 0 HA ARG A 43 11.310 3.996 -6.223 1.00 0.00 H new ATOM 0 HB2 ARG A 43 12.677 3.364 -4.274 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.677 3.712 -5.671 1.00 0.00 H new ATOM 0 HG2 ARG A 43 14.064 6.029 -4.733 1.00 0.00 H new ATOM 0 HG3 ARG A 43 13.195 5.542 -3.292 1.00 0.00 H new ATOM 0 HD2 ARG A 43 15.745 4.282 -4.374 1.00 0.00 H new ATOM 0 HD3 ARG A 43 15.610 5.294 -2.950 1.00 0.00 H new ATOM 0 HE ARG A 43 13.836 3.083 -2.625 1.00 0.00 H new ATOM 0 HH11 ARG A 43 17.285 3.814 -2.819 1.00 0.00 H new ATOM 0 HH12 ARG A 43 17.750 2.446 -1.802 1.00 0.00 H new ATOM 0 HH21 ARG A 43 14.442 1.327 -1.319 1.00 0.00 H new ATOM 0 HH22 ARG A 43 16.148 1.044 -0.957 1.00 0.00 H new ATOM 630 N TRP A 44 11.043 6.563 -4.198 1.00 0.00 N ATOM 631 CA TRP A 44 10.174 7.205 -3.218 1.00 0.00 C ATOM 632 C TRP A 44 9.108 8.049 -3.907 1.00 0.00 C ATOM 633 O TRP A 44 8.838 9.179 -3.498 1.00 0.00 O ATOM 634 CB TRP A 44 10.998 8.076 -2.269 1.00 0.00 C ATOM 635 CG TRP A 44 12.222 7.389 -1.743 1.00 0.00 C ATOM 636 CD1 TRP A 44 13.502 7.863 -1.769 1.00 0.00 C ATOM 637 CD2 TRP A 44 12.281 6.103 -1.116 1.00 0.00 C ATOM 638 NE1 TRP A 44 14.354 6.949 -1.196 1.00 0.00 N ATOM 639 CE2 TRP A 44 13.629 5.862 -0.787 1.00 0.00 C ATOM 640 CE3 TRP A 44 11.326 5.133 -0.800 1.00 0.00 C ATOM 641 CZ2 TRP A 44 14.042 4.691 -0.158 1.00 0.00 C ATOM 642 CZ3 TRP A 44 11.738 3.971 -0.176 1.00 0.00 C ATOM 643 CH2 TRP A 44 13.086 3.758 0.141 1.00 0.00 C ATOM 0 H TRP A 44 11.817 7.144 -4.521 1.00 0.00 H new ATOM 0 HA TRP A 44 9.677 6.424 -2.643 1.00 0.00 H new ATOM 0 HB2 TRP A 44 11.296 8.986 -2.790 1.00 0.00 H new ATOM 0 HB3 TRP A 44 10.372 8.380 -1.430 1.00 0.00 H new ATOM 0 HD1 TRP A 44 13.801 8.816 -2.179 1.00 0.00 H new ATOM 0 HE1 TRP A 44 15.362 7.062 -1.092 1.00 0.00 H new ATOM 0 HE3 TRP A 44 10.284 5.289 -1.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 15.081 4.524 0.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 11.008 3.214 0.072 1.00 0.00 H new ATOM 0 HH2 TRP A 44 13.376 2.840 0.631 1.00 0.00 H new ATOM 654 N ARG A 45 8.505 7.495 -4.953 1.00 0.00 N ATOM 655 CA ARG A 45 7.468 8.199 -5.699 1.00 0.00 C ATOM 656 C ARG A 45 6.079 7.747 -5.258 1.00 0.00 C ATOM 657 O ARG A 45 5.825 6.552 -5.096 1.00 0.00 O ATOM 658 CB ARG A 45 7.640 7.962 -7.200 1.00 0.00 C ATOM 659 CG ARG A 45 7.295 6.548 -7.637 1.00 0.00 C ATOM 660 CD ARG A 45 7.251 6.428 -9.153 1.00 0.00 C ATOM 661 NE ARG A 45 6.027 6.998 -9.711 1.00 0.00 N ATOM 662 CZ ARG A 45 5.522 6.644 -10.887 1.00 0.00 C ATOM 663 NH1 ARG A 45 6.131 5.727 -11.626 1.00 0.00 N ATOM 664 NH2 ARG A 45 4.404 7.208 -11.327 1.00 0.00 N ATOM 0 H ARG A 45 8.716 6.561 -5.304 1.00 0.00 H new ATOM 0 HA ARG A 45 7.567 9.265 -5.492 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.010 8.665 -7.745 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.672 8.177 -7.477 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.033 5.852 -7.237 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.329 6.263 -7.220 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.115 6.935 -9.582 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.324 5.378 -9.436 1.00 0.00 H new ATOM 0 HE ARG A 45 5.534 7.706 -9.168 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.990 5.291 -11.292 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.740 5.458 -12.529 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.932 7.914 -10.762 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.017 6.936 -12.230 1.00 0.00 H new ATOM 678 N LEU A 46 5.184 8.709 -5.064 1.00 0.00 N ATOM 679 CA LEU A 46 3.820 8.410 -4.641 1.00 0.00 C ATOM 680 C LEU A 46 3.079 7.616 -5.712 1.00 0.00 C ATOM 681 O LEU A 46 2.742 8.147 -6.771 1.00 0.00 O ATOM 682 CB LEU A 46 3.064 9.705 -4.336 1.00 0.00 C ATOM 683 CG LEU A 46 1.847 9.573 -3.421 1.00 0.00 C ATOM 684 CD1 LEU A 46 1.556 10.893 -2.725 1.00 0.00 C ATOM 685 CD2 LEU A 46 0.634 9.105 -4.211 1.00 0.00 C ATOM 0 H LEU A 46 5.378 9.702 -5.193 1.00 0.00 H new ATOM 0 HA LEU A 46 3.871 7.804 -3.736 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.760 10.410 -3.882 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.738 10.142 -5.280 1.00 0.00 H new ATOM 0 HG LEU A 46 2.069 8.826 -2.659 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.686 10.779 -2.078 1.00 0.00 H new ATOM 0 HD12 LEU A 46 2.418 11.186 -2.126 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.355 11.661 -3.472 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.223 9.017 -3.543 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.410 9.828 -4.996 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.845 8.135 -4.661 1.00 0.00 H new ATOM 697 N ILE A 47 2.826 6.343 -5.428 1.00 0.00 N ATOM 698 CA ILE A 47 2.122 5.477 -6.365 1.00 0.00 C ATOM 699 C ILE A 47 0.686 5.232 -5.915 1.00 0.00 C ATOM 700 O ILE A 47 0.445 4.732 -4.816 1.00 0.00 O ATOM 701 CB ILE A 47 2.836 4.121 -6.525 1.00 0.00 C ATOM 702 CG1 ILE A 47 4.236 4.323 -7.109 1.00 0.00 C ATOM 703 CG2 ILE A 47 2.017 3.192 -7.408 1.00 0.00 C ATOM 704 CD1 ILE A 47 4.998 3.033 -7.311 1.00 0.00 C ATOM 0 H ILE A 47 3.098 5.889 -4.556 1.00 0.00 H new ATOM 0 HA ILE A 47 2.117 5.991 -7.326 1.00 0.00 H new ATOM 0 HB ILE A 47 2.936 3.661 -5.542 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.151 4.839 -8.065 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.807 4.973 -6.446 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.535 2.238 -7.511 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.040 3.027 -6.955 1.00 0.00 H new ATOM 0 HG23 ILE A 47 1.889 3.644 -8.392 1.00 0.00 H new ATOM 0 HD11 ILE A 47 5.981 3.253 -7.728 1.00 0.00 H new ATOM 0 HD12 ILE A 47 5.115 2.526 -6.353 1.00 0.00 H new ATOM 0 HD13 ILE A 47 4.448 2.389 -7.998 1.00 0.00 H new ATOM 716 N LEU A 48 -0.265 5.586 -6.772 1.00 0.00 N ATOM 717 CA LEU A 48 -1.680 5.403 -6.465 1.00 0.00 C ATOM 718 C LEU A 48 -2.270 4.255 -7.277 1.00 0.00 C ATOM 719 O LEU A 48 -2.018 4.135 -8.476 1.00 0.00 O ATOM 720 CB LEU A 48 -2.454 6.693 -6.746 1.00 0.00 C ATOM 721 CG LEU A 48 -2.205 7.850 -5.778 1.00 0.00 C ATOM 722 CD1 LEU A 48 -2.646 9.167 -6.396 1.00 0.00 C ATOM 723 CD2 LEU A 48 -2.927 7.608 -4.460 1.00 0.00 C ATOM 0 H LEU A 48 -0.082 6.002 -7.685 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.768 5.157 -5.407 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.207 7.029 -7.753 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.519 6.463 -6.739 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.135 7.907 -5.577 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.461 9.979 -5.693 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.083 9.345 -7.312 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.710 9.122 -6.627 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.738 8.442 -3.783 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.998 7.524 -4.642 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.562 6.685 -4.009 1.00 0.00 H new ATOM 735 N CYS A 49 -3.058 3.414 -6.616 1.00 0.00 N ATOM 736 CA CYS A 49 -3.686 2.276 -7.275 1.00 0.00 C ATOM 737 C CYS A 49 -4.086 2.628 -8.705 1.00 0.00 C ATOM 738 O CYS A 49 -4.331 3.791 -9.023 1.00 0.00 O ATOM 739 CB CYS A 49 -4.916 1.819 -6.488 1.00 0.00 C ATOM 740 SG CYS A 49 -5.772 0.383 -7.214 1.00 0.00 S ATOM 0 H CYS A 49 -3.277 3.500 -5.623 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.961 1.463 -7.309 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.612 1.571 -5.471 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.618 2.650 -6.417 1.00 0.00 H new ATOM 0 HG CYS A 49 -6.404 -0.263 -6.280 1.00 0.00 H new ATOM 745 N ALA A 50 -4.149 1.615 -9.563 1.00 0.00 N ATOM 746 CA ALA A 50 -4.521 1.817 -10.958 1.00 0.00 C ATOM 747 C ALA A 50 -5.966 1.401 -11.207 1.00 0.00 C ATOM 748 O ALA A 50 -6.729 2.120 -11.853 1.00 0.00 O ATOM 749 CB ALA A 50 -3.582 1.043 -11.871 1.00 0.00 C ATOM 0 H ALA A 50 -3.947 0.646 -9.316 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.434 2.880 -11.181 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.871 1.203 -12.910 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.560 1.391 -11.721 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.641 -0.020 -11.637 1.00 0.00 H new ATOM 755 N THR A 51 -6.339 0.233 -10.690 1.00 0.00 N ATOM 756 CA THR A 51 -7.692 -0.280 -10.858 1.00 0.00 C ATOM 757 C THR A 51 -8.727 0.732 -10.378 1.00 0.00 C ATOM 758 O THR A 51 -9.607 1.142 -11.135 1.00 0.00 O ATOM 759 CB THR A 51 -7.891 -1.602 -10.094 1.00 0.00 C ATOM 760 OG1 THR A 51 -6.991 -2.597 -10.594 1.00 0.00 O ATOM 761 CG2 THR A 51 -9.324 -2.094 -10.227 1.00 0.00 C ATOM 0 H THR A 51 -5.722 -0.375 -10.151 1.00 0.00 H new ATOM 0 HA THR A 51 -7.831 -0.461 -11.924 1.00 0.00 H new ATOM 0 HB THR A 51 -7.683 -1.421 -9.039 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.123 -3.434 -10.102 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.440 -3.029 -9.679 1.00 0.00 H new ATOM 0 HG22 THR A 51 -10.005 -1.347 -9.818 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.556 -2.259 -11.279 1.00 0.00 H new ATOM 769 N CYS A 52 -8.616 1.131 -9.115 1.00 0.00 N ATOM 770 CA CYS A 52 -9.542 2.095 -8.533 1.00 0.00 C ATOM 771 C CYS A 52 -8.866 3.450 -8.341 1.00 0.00 C ATOM 772 O CYS A 52 -9.446 4.492 -8.642 1.00 0.00 O ATOM 773 CB CYS A 52 -10.070 1.581 -7.192 1.00 0.00 C ATOM 774 SG CYS A 52 -8.818 1.533 -5.870 1.00 0.00 S ATOM 0 H CYS A 52 -7.893 0.801 -8.475 1.00 0.00 H new ATOM 0 HA CYS A 52 -10.378 2.220 -9.221 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -10.897 2.215 -6.872 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -10.473 0.578 -7.333 1.00 0.00 H new ATOM 0 HG CYS A 52 -7.674 1.169 -6.369 1.00 0.00 H new ATOM 779 N GLY A 53 -7.636 3.426 -7.837 1.00 0.00 N ATOM 780 CA GLY A 53 -6.902 4.657 -7.613 1.00 0.00 C ATOM 781 C GLY A 53 -7.329 5.364 -6.342 1.00 0.00 C ATOM 782 O GLY A 53 -7.704 6.536 -6.372 1.00 0.00 O ATOM 0 H GLY A 53 -7.135 2.576 -7.580 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.836 4.436 -7.562 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -7.049 5.324 -8.463 1.00 0.00 H new ATOM 786 N SER A 54 -7.274 4.650 -5.223 1.00 0.00 N ATOM 787 CA SER A 54 -7.664 5.215 -3.936 1.00 0.00 C ATOM 788 C SER A 54 -6.498 5.180 -2.952 1.00 0.00 C ATOM 789 O SER A 54 -6.211 6.169 -2.277 1.00 0.00 O ATOM 790 CB SER A 54 -8.855 4.449 -3.359 1.00 0.00 C ATOM 791 OG SER A 54 -9.441 5.155 -2.279 1.00 0.00 O ATOM 0 H SER A 54 -6.963 3.679 -5.181 1.00 0.00 H new ATOM 0 HA SER A 54 -7.952 6.254 -4.095 1.00 0.00 H new ATOM 0 HB2 SER A 54 -9.600 4.287 -4.139 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.529 3.465 -3.021 1.00 0.00 H new ATOM 0 HG SER A 54 -10.201 4.645 -1.929 1.00 0.00 H new ATOM 797 N HIS A 55 -5.829 4.034 -2.877 1.00 0.00 N ATOM 798 CA HIS A 55 -4.693 3.869 -1.977 1.00 0.00 C ATOM 799 C HIS A 55 -3.429 4.474 -2.580 1.00 0.00 C ATOM 800 O HIS A 55 -3.220 4.420 -3.791 1.00 0.00 O ATOM 801 CB HIS A 55 -4.468 2.388 -1.671 1.00 0.00 C ATOM 802 CG HIS A 55 -5.549 1.779 -0.832 1.00 0.00 C ATOM 803 ND1 HIS A 55 -5.292 1.026 0.295 1.00 0.00 N ATOM 804 CD2 HIS A 55 -6.896 1.817 -0.958 1.00 0.00 C ATOM 805 CE1 HIS A 55 -6.434 0.625 0.823 1.00 0.00 C ATOM 806 NE2 HIS A 55 -7.423 1.092 0.082 1.00 0.00 N ATOM 0 H HIS A 55 -6.054 3.206 -3.428 1.00 0.00 H new ATOM 0 HA HIS A 55 -4.918 4.394 -1.049 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.395 1.839 -2.610 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.513 2.272 -1.159 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -7.453 2.323 -1.733 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -6.541 0.018 1.710 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -8.417 0.939 0.254 1.00 0.00 H new ATOM 815 N GLY A 56 -2.589 5.052 -1.726 1.00 0.00 N ATOM 816 CA GLY A 56 -1.357 5.659 -2.194 1.00 0.00 C ATOM 817 C GLY A 56 -0.185 5.376 -1.275 1.00 0.00 C ATOM 818 O GLY A 56 -0.245 5.653 -0.076 1.00 0.00 O ATOM 0 H GLY A 56 -2.740 5.110 -0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -1.129 5.287 -3.193 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.496 6.737 -2.279 1.00 0.00 H new ATOM 822 N THR A 57 0.885 4.821 -1.835 1.00 0.00 N ATOM 823 CA THR A 57 2.074 4.498 -1.058 1.00 0.00 C ATOM 824 C THR A 57 3.329 4.560 -1.921 1.00 0.00 C ATOM 825 O THR A 57 3.248 4.677 -3.144 1.00 0.00 O ATOM 826 CB THR A 57 1.969 3.097 -0.426 1.00 0.00 C ATOM 827 OG1 THR A 57 2.844 3.002 0.704 1.00 0.00 O ATOM 828 CG2 THR A 57 2.320 2.019 -1.439 1.00 0.00 C ATOM 0 H THR A 57 0.952 4.586 -2.825 1.00 0.00 H new ATOM 0 HA THR A 57 2.144 5.242 -0.265 1.00 0.00 H new ATOM 0 HB THR A 57 0.940 2.945 -0.101 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.722 2.680 0.412 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.239 1.039 -0.970 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.633 2.075 -2.283 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.340 2.169 -1.791 1.00 0.00 H new ATOM 836 N HIS A 58 4.489 4.481 -1.277 1.00 0.00 N ATOM 837 CA HIS A 58 5.763 4.527 -1.987 1.00 0.00 C ATOM 838 C HIS A 58 5.917 3.318 -2.904 1.00 0.00 C ATOM 839 O HIS A 58 5.049 2.447 -2.950 1.00 0.00 O ATOM 840 CB HIS A 58 6.923 4.580 -0.993 1.00 0.00 C ATOM 841 CG HIS A 58 6.722 5.572 0.111 1.00 0.00 C ATOM 842 ND1 HIS A 58 5.869 5.354 1.172 1.00 0.00 N ATOM 843 CD2 HIS A 58 7.270 6.792 0.316 1.00 0.00 C ATOM 844 CE1 HIS A 58 5.900 6.398 1.981 1.00 0.00 C ATOM 845 NE2 HIS A 58 6.743 7.285 1.484 1.00 0.00 N ATOM 0 H HIS A 58 4.573 4.385 -0.265 1.00 0.00 H new ATOM 0 HA HIS A 58 5.778 5.429 -2.599 1.00 0.00 H new ATOM 0 HB2 HIS A 58 7.064 3.590 -0.559 1.00 0.00 H new ATOM 0 HB3 HIS A 58 7.839 4.827 -1.529 1.00 0.00 H new ATOM 0 HD2 HIS A 58 7.989 7.286 -0.321 1.00 0.00 H new ATOM 0 HE1 HIS A 58 5.333 6.508 2.893 1.00 0.00 H new ATOM 0 HE2 HIS A 58 6.966 8.189 1.900 1.00 0.00 H new ATOM 853 N ARG A 59 7.028 3.272 -3.632 1.00 0.00 N ATOM 854 CA ARG A 59 7.295 2.170 -4.549 1.00 0.00 C ATOM 855 C ARG A 59 7.842 0.959 -3.799 1.00 0.00 C ATOM 856 O ARG A 59 7.180 -0.075 -3.703 1.00 0.00 O ATOM 857 CB ARG A 59 8.288 2.607 -5.628 1.00 0.00 C ATOM 858 CG ARG A 59 8.142 1.843 -6.934 1.00 0.00 C ATOM 859 CD ARG A 59 9.019 0.601 -6.955 1.00 0.00 C ATOM 860 NE ARG A 59 10.424 0.919 -6.712 1.00 0.00 N ATOM 861 CZ ARG A 59 11.378 0.000 -6.607 1.00 0.00 C ATOM 862 NH1 ARG A 59 11.079 -1.286 -6.722 1.00 0.00 N ATOM 863 NH2 ARG A 59 12.633 0.368 -6.386 1.00 0.00 N ATOM 0 H ARG A 59 7.757 3.985 -3.605 1.00 0.00 H new ATOM 0 HA ARG A 59 6.355 1.888 -5.023 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.155 3.671 -5.822 1.00 0.00 H new ATOM 0 HB3 ARG A 59 9.302 2.476 -5.251 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.100 1.556 -7.074 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.409 2.492 -7.768 1.00 0.00 H new ATOM 0 HD2 ARG A 59 8.670 -0.102 -6.198 1.00 0.00 H new ATOM 0 HD3 ARG A 59 8.921 0.105 -7.920 1.00 0.00 H new ATOM 0 HE ARG A 59 10.687 1.900 -6.618 1.00 0.00 H new ATOM 0 HH11 ARG A 59 10.115 -1.572 -6.892 1.00 0.00 H new ATOM 0 HH12 ARG A 59 11.813 -1.990 -6.641 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.866 1.357 -6.297 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.365 -0.338 -6.305 1.00 0.00 H new ATOM 877 N ASP A 60 9.053 1.094 -3.271 1.00 0.00 N ATOM 878 CA ASP A 60 9.689 0.011 -2.529 1.00 0.00 C ATOM 879 C ASP A 60 8.871 -0.355 -1.295 1.00 0.00 C ATOM 880 O ASP A 60 8.791 -1.523 -0.915 1.00 0.00 O ATOM 881 CB ASP A 60 11.107 0.411 -2.117 1.00 0.00 C ATOM 882 CG ASP A 60 11.984 -0.790 -1.824 1.00 0.00 C ATOM 883 OD1 ASP A 60 11.443 -1.828 -1.387 1.00 0.00 O ATOM 884 OD2 ASP A 60 13.211 -0.693 -2.031 1.00 0.00 O ATOM 0 H ASP A 60 9.614 1.943 -3.343 1.00 0.00 H new ATOM 0 HA ASP A 60 9.741 -0.862 -3.180 1.00 0.00 H new ATOM 0 HB2 ASP A 60 11.560 1.003 -2.912 1.00 0.00 H new ATOM 0 HB3 ASP A 60 11.060 1.047 -1.233 1.00 0.00 H new ATOM 889 N CYS A 61 8.267 0.651 -0.672 1.00 0.00 N ATOM 890 CA CYS A 61 7.457 0.436 0.521 1.00 0.00 C ATOM 891 C CYS A 61 6.406 -0.644 0.278 1.00 0.00 C ATOM 892 O CYS A 61 6.116 -1.452 1.160 1.00 0.00 O ATOM 893 CB CYS A 61 6.775 1.740 0.942 1.00 0.00 C ATOM 894 SG CYS A 61 5.877 1.633 2.523 1.00 0.00 S ATOM 0 H CYS A 61 8.323 1.624 -0.974 1.00 0.00 H new ATOM 0 HA CYS A 61 8.117 0.103 1.322 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.529 2.524 1.017 1.00 0.00 H new ATOM 0 HB3 CYS A 61 6.078 2.042 0.160 1.00 0.00 H new ATOM 0 HG CYS A 61 6.272 2.588 3.312 1.00 0.00 H new ATOM 899 N SER A 62 5.841 -0.651 -0.925 1.00 0.00 N ATOM 900 CA SER A 62 4.820 -1.629 -1.283 1.00 0.00 C ATOM 901 C SER A 62 5.458 -2.916 -1.799 1.00 0.00 C ATOM 902 O SER A 62 4.882 -3.617 -2.631 1.00 0.00 O ATOM 903 CB SER A 62 3.880 -1.052 -2.343 1.00 0.00 C ATOM 904 OG SER A 62 4.546 -0.093 -3.147 1.00 0.00 O ATOM 0 H SER A 62 6.073 0.009 -1.668 1.00 0.00 H new ATOM 0 HA SER A 62 4.245 -1.862 -0.387 1.00 0.00 H new ATOM 0 HB2 SER A 62 3.498 -1.856 -2.972 1.00 0.00 H new ATOM 0 HB3 SER A 62 3.020 -0.591 -1.858 1.00 0.00 H new ATOM 0 HG SER A 62 4.585 0.763 -2.671 1.00 0.00 H new ATOM 910 N SER A 63 6.652 -3.219 -1.300 1.00 0.00 N ATOM 911 CA SER A 63 7.372 -4.418 -1.712 1.00 0.00 C ATOM 912 C SER A 63 7.161 -4.693 -3.198 1.00 0.00 C ATOM 913 O SER A 63 6.970 -5.839 -3.608 1.00 0.00 O ATOM 914 CB SER A 63 6.912 -5.622 -0.888 1.00 0.00 C ATOM 915 OG SER A 63 5.741 -6.200 -1.439 1.00 0.00 O ATOM 0 H SER A 63 7.141 -2.650 -0.609 1.00 0.00 H new ATOM 0 HA SER A 63 8.435 -4.253 -1.538 1.00 0.00 H new ATOM 0 HB2 SER A 63 7.707 -6.367 -0.852 1.00 0.00 H new ATOM 0 HB3 SER A 63 6.719 -5.312 0.139 1.00 0.00 H new ATOM 0 HG SER A 63 5.939 -6.553 -2.331 1.00 0.00 H new ATOM 921 N LEU A 64 7.199 -3.635 -4.000 1.00 0.00 N ATOM 922 CA LEU A 64 7.013 -3.761 -5.442 1.00 0.00 C ATOM 923 C LEU A 64 8.314 -4.169 -6.125 1.00 0.00 C ATOM 924 O LEU A 64 9.323 -4.414 -5.464 1.00 0.00 O ATOM 925 CB LEU A 64 6.507 -2.442 -6.027 1.00 0.00 C ATOM 926 CG LEU A 64 5.053 -2.084 -5.718 1.00 0.00 C ATOM 927 CD1 LEU A 64 4.746 -0.663 -6.165 1.00 0.00 C ATOM 928 CD2 LEU A 64 4.107 -3.071 -6.387 1.00 0.00 C ATOM 0 H LEU A 64 7.357 -2.680 -3.677 1.00 0.00 H new ATOM 0 HA LEU A 64 6.271 -4.539 -5.622 1.00 0.00 H new ATOM 0 HB2 LEU A 64 7.144 -1.637 -5.660 1.00 0.00 H new ATOM 0 HB3 LEU A 64 6.629 -2.477 -7.110 1.00 0.00 H new ATOM 0 HG LEU A 64 4.906 -2.144 -4.640 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.707 -0.426 -5.937 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.400 0.033 -5.640 1.00 0.00 H new ATOM 0 HD13 LEU A 64 4.911 -0.576 -7.239 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.077 -2.801 -6.156 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.256 -3.044 -7.466 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.310 -4.076 -6.018 1.00 0.00 H new ATOM 940 N ARG A 65 8.283 -4.236 -7.452 1.00 0.00 N ATOM 941 CA ARG A 65 9.461 -4.613 -8.225 1.00 0.00 C ATOM 942 C ARG A 65 10.018 -3.413 -8.986 1.00 0.00 C ATOM 943 O ARG A 65 9.348 -2.396 -9.167 1.00 0.00 O ATOM 944 CB ARG A 65 9.116 -5.736 -9.205 1.00 0.00 C ATOM 945 CG ARG A 65 9.303 -7.128 -8.626 1.00 0.00 C ATOM 946 CD ARG A 65 10.772 -7.436 -8.380 1.00 0.00 C ATOM 947 NE ARG A 65 10.950 -8.629 -7.557 1.00 0.00 N ATOM 948 CZ ARG A 65 10.942 -9.866 -8.042 1.00 0.00 C ATOM 949 NH1 ARG A 65 10.766 -10.070 -9.340 1.00 0.00 N ATOM 950 NH2 ARG A 65 11.112 -10.900 -7.229 1.00 0.00 N ATOM 0 H ARG A 65 7.456 -4.034 -8.014 1.00 0.00 H new ATOM 0 HA ARG A 65 10.223 -4.967 -7.530 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.081 -5.621 -9.526 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.738 -5.635 -10.094 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.751 -7.211 -7.690 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.885 -7.867 -9.309 1.00 0.00 H new ATOM 0 HD2 ARG A 65 11.278 -7.576 -9.335 1.00 0.00 H new ATOM 0 HD3 ARG A 65 11.244 -6.584 -7.891 1.00 0.00 H new ATOM 0 HE ARG A 65 11.088 -8.506 -6.554 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.636 -9.277 -9.968 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.760 -11.020 -9.711 1.00 0.00 H new ATOM 0 HH21 ARG A 65 11.249 -10.746 -6.230 1.00 0.00 H new ATOM 0 HH22 ARG A 65 11.106 -11.849 -7.603 1.00 0.00 H new ATOM 964 N PRO A 66 11.274 -3.532 -9.440 1.00 0.00 N ATOM 965 CA PRO A 66 11.950 -2.467 -10.188 1.00 0.00 C ATOM 966 C PRO A 66 11.359 -2.273 -11.581 1.00 0.00 C ATOM 967 O PRO A 66 11.707 -1.326 -12.286 1.00 0.00 O ATOM 968 CB PRO A 66 13.395 -2.963 -10.284 1.00 0.00 C ATOM 969 CG PRO A 66 13.295 -4.445 -10.175 1.00 0.00 C ATOM 970 CD PRO A 66 12.132 -4.716 -9.260 1.00 0.00 C ATOM 0 HA PRO A 66 11.850 -1.498 -9.699 1.00 0.00 H new ATOM 0 HB2 PRO A 66 13.854 -2.666 -11.227 1.00 0.00 H new ATOM 0 HB3 PRO A 66 14.010 -2.548 -9.485 1.00 0.00 H new ATOM 0 HG2 PRO A 66 13.136 -4.898 -11.153 1.00 0.00 H new ATOM 0 HG3 PRO A 66 14.215 -4.870 -9.773 1.00 0.00 H new ATOM 0 HD2 PRO A 66 11.612 -5.634 -9.532 1.00 0.00 H new ATOM 0 HD3 PRO A 66 12.453 -4.826 -8.224 1.00 0.00 H new ATOM 978 N ASN A 67 10.465 -3.175 -11.971 1.00 0.00 N ATOM 979 CA ASN A 67 9.827 -3.103 -13.280 1.00 0.00 C ATOM 980 C ASN A 67 8.358 -2.710 -13.148 1.00 0.00 C ATOM 981 O ASN A 67 7.874 -1.829 -13.860 1.00 0.00 O ATOM 982 CB ASN A 67 9.944 -4.446 -14.003 1.00 0.00 C ATOM 983 CG ASN A 67 9.243 -4.442 -15.348 1.00 0.00 C ATOM 984 OD1 ASN A 67 7.921 -4.565 -15.326 1.00 0.00 O flip ATOM 985 ND2 ASN A 67 9.883 -4.329 -16.394 1.00 0.00 N flip ATOM 0 H ASN A 67 10.166 -3.965 -11.399 1.00 0.00 H new ATOM 0 HA ASN A 67 10.339 -2.338 -13.864 1.00 0.00 H new ATOM 0 HB2 ASN A 67 10.997 -4.688 -14.146 1.00 0.00 H new ATOM 0 HB3 ASN A 67 9.519 -5.231 -13.377 1.00 0.00 H new ATOM 0 HD21 ASN A 67 10.898 -4.237 -16.363 1.00 0.00 H new ATOM 0 HD22 ASN A 67 9.398 -4.327 -17.291 1.00 0.00 H new ATOM 992 N SER A 68 7.655 -3.368 -12.233 1.00 0.00 N ATOM 993 CA SER A 68 6.241 -3.090 -12.009 1.00 0.00 C ATOM 994 C SER A 68 5.975 -1.588 -12.017 1.00 0.00 C ATOM 995 O SER A 68 6.423 -0.861 -11.130 1.00 0.00 O ATOM 996 CB SER A 68 5.785 -3.693 -10.679 1.00 0.00 C ATOM 997 OG SER A 68 5.312 -5.018 -10.855 1.00 0.00 O ATOM 0 H SER A 68 8.041 -4.098 -11.634 1.00 0.00 H new ATOM 0 HA SER A 68 5.674 -3.546 -12.820 1.00 0.00 H new ATOM 0 HB2 SER A 68 6.614 -3.691 -9.972 1.00 0.00 H new ATOM 0 HB3 SER A 68 4.996 -3.076 -10.248 1.00 0.00 H new ATOM 0 HG SER A 68 5.028 -5.382 -9.990 1.00 0.00 H new ATOM 1003 N LYS A 69 5.242 -1.129 -13.026 1.00 0.00 N ATOM 1004 CA LYS A 69 4.913 0.286 -13.152 1.00 0.00 C ATOM 1005 C LYS A 69 3.609 0.608 -12.430 1.00 0.00 C ATOM 1006 O LYS A 69 3.520 1.590 -11.694 1.00 0.00 O ATOM 1007 CB LYS A 69 4.802 0.676 -14.627 1.00 0.00 C ATOM 1008 CG LYS A 69 5.025 2.156 -14.884 1.00 0.00 C ATOM 1009 CD LYS A 69 4.876 2.495 -16.358 1.00 0.00 C ATOM 1010 CE LYS A 69 3.441 2.862 -16.703 1.00 0.00 C ATOM 1011 NZ LYS A 69 2.569 1.659 -16.799 1.00 0.00 N ATOM 0 H LYS A 69 4.864 -1.717 -13.769 1.00 0.00 H new ATOM 0 HA LYS A 69 5.715 0.862 -12.690 1.00 0.00 H new ATOM 0 HB2 LYS A 69 5.530 0.103 -15.201 1.00 0.00 H new ATOM 0 HB3 LYS A 69 3.814 0.397 -14.994 1.00 0.00 H new ATOM 0 HG2 LYS A 69 4.311 2.739 -14.302 1.00 0.00 H new ATOM 0 HG3 LYS A 69 6.021 2.439 -14.543 1.00 0.00 H new ATOM 0 HD2 LYS A 69 5.536 3.325 -16.610 1.00 0.00 H new ATOM 0 HD3 LYS A 69 5.190 1.644 -16.962 1.00 0.00 H new ATOM 0 HE2 LYS A 69 3.046 3.537 -15.944 1.00 0.00 H new ATOM 0 HE3 LYS A 69 3.422 3.401 -17.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 1.817 1.830 -17.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 3.138 0.841 -17.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 2.142 1.465 -15.871 1.00 0.00 H new ATOM 1025 N LYS A 70 2.598 -0.228 -12.645 1.00 0.00 N ATOM 1026 CA LYS A 70 1.298 -0.035 -12.013 1.00 0.00 C ATOM 1027 C LYS A 70 1.147 -0.936 -10.792 1.00 0.00 C ATOM 1028 O LYS A 70 1.552 -2.098 -10.813 1.00 0.00 O ATOM 1029 CB LYS A 70 0.175 -0.320 -13.013 1.00 0.00 C ATOM 1030 CG LYS A 70 0.230 -1.717 -13.607 1.00 0.00 C ATOM 1031 CD LYS A 70 -1.126 -2.150 -14.140 1.00 0.00 C ATOM 1032 CE LYS A 70 -1.957 -2.829 -13.062 1.00 0.00 C ATOM 1033 NZ LYS A 70 -3.309 -3.207 -13.560 1.00 0.00 N ATOM 0 H LYS A 70 2.654 -1.046 -13.252 1.00 0.00 H new ATOM 0 HA LYS A 70 1.231 1.003 -11.687 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.786 -0.183 -12.517 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.224 0.411 -13.820 1.00 0.00 H new ATOM 0 HG2 LYS A 70 0.964 -1.742 -14.413 1.00 0.00 H new ATOM 0 HG3 LYS A 70 0.566 -2.423 -12.848 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -1.663 -1.281 -14.521 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -0.988 -2.833 -14.978 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -1.437 -3.720 -12.710 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -2.059 -2.161 -12.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -3.844 -3.667 -12.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -3.815 -2.354 -13.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -3.213 -3.865 -14.360 1.00 0.00 H new ATOM 1047 N TRP A 71 0.561 -0.393 -9.731 1.00 0.00 N ATOM 1048 CA TRP A 71 0.356 -1.150 -8.501 1.00 0.00 C ATOM 1049 C TRP A 71 -1.115 -1.149 -8.101 1.00 0.00 C ATOM 1050 O TRP A 71 -1.840 -0.192 -8.371 1.00 0.00 O ATOM 1051 CB TRP A 71 1.205 -0.566 -7.371 1.00 0.00 C ATOM 1052 CG TRP A 71 0.593 -0.745 -6.015 1.00 0.00 C ATOM 1053 CD1 TRP A 71 0.636 -1.867 -5.237 1.00 0.00 C ATOM 1054 CD2 TRP A 71 -0.156 0.228 -5.277 1.00 0.00 C ATOM 1055 NE1 TRP A 71 -0.040 -1.651 -4.061 1.00 0.00 N ATOM 1056 CE2 TRP A 71 -0.535 -0.373 -4.061 1.00 0.00 C ATOM 1057 CE3 TRP A 71 -0.541 1.548 -5.525 1.00 0.00 C ATOM 1058 CZ2 TRP A 71 -1.281 0.302 -3.098 1.00 0.00 C ATOM 1059 CZ3 TRP A 71 -1.282 2.216 -4.569 1.00 0.00 C ATOM 1060 CH2 TRP A 71 -1.645 1.593 -3.367 1.00 0.00 C ATOM 0 H TRP A 71 0.220 0.568 -9.697 1.00 0.00 H new ATOM 0 HA TRP A 71 0.664 -2.180 -8.682 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.188 -1.038 -7.383 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.360 0.497 -7.555 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.129 -2.789 -5.507 1.00 0.00 H new ATOM 0 HE1 TRP A 71 -0.155 -2.331 -3.310 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.264 2.037 -6.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.562 -0.177 -2.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -1.587 3.236 -4.751 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.223 2.143 -2.639 1.00 0.00 H new ATOM 1071 N GLU A 72 -1.549 -2.227 -7.456 1.00 0.00 N ATOM 1072 CA GLU A 72 -2.935 -2.349 -7.019 1.00 0.00 C ATOM 1073 C GLU A 72 -3.034 -2.289 -5.497 1.00 0.00 C ATOM 1074 O GLU A 72 -2.171 -2.805 -4.787 1.00 0.00 O ATOM 1075 CB GLU A 72 -3.540 -3.659 -7.529 1.00 0.00 C ATOM 1076 CG GLU A 72 -3.873 -3.640 -9.011 1.00 0.00 C ATOM 1077 CD GLU A 72 -3.763 -5.010 -9.652 1.00 0.00 C ATOM 1078 OE1 GLU A 72 -4.310 -5.977 -9.083 1.00 0.00 O ATOM 1079 OE2 GLU A 72 -3.129 -5.114 -10.723 1.00 0.00 O ATOM 0 H GLU A 72 -0.961 -3.028 -7.225 1.00 0.00 H new ATOM 0 HA GLU A 72 -3.495 -1.512 -7.435 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -2.842 -4.472 -7.333 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -4.447 -3.874 -6.964 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.885 -3.260 -9.147 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -3.202 -2.949 -9.521 1.00 0.00 H new ATOM 1086 N CYS A 73 -4.092 -1.654 -5.004 1.00 0.00 N ATOM 1087 CA CYS A 73 -4.305 -1.524 -3.567 1.00 0.00 C ATOM 1088 C CYS A 73 -4.792 -2.840 -2.968 1.00 0.00 C ATOM 1089 O CYS A 73 -5.087 -3.792 -3.691 1.00 0.00 O ATOM 1090 CB CYS A 73 -5.317 -0.414 -3.279 1.00 0.00 C ATOM 1091 SG CYS A 73 -7.044 -0.872 -3.634 1.00 0.00 S ATOM 0 H CYS A 73 -4.815 -1.221 -5.578 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.352 -1.266 -3.105 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -5.237 -0.127 -2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -5.056 0.463 -3.871 1.00 0.00 H new ATOM 0 HG CYS A 73 -7.584 0.031 -4.397 1.00 0.00 H new ATOM 1096 N ASN A 74 -4.875 -2.886 -1.643 1.00 0.00 N ATOM 1097 CA ASN A 74 -5.327 -4.085 -0.946 1.00 0.00 C ATOM 1098 C ASN A 74 -6.752 -4.446 -1.353 1.00 0.00 C ATOM 1099 O ASN A 74 -7.042 -5.598 -1.674 1.00 0.00 O ATOM 1100 CB ASN A 74 -5.254 -3.878 0.568 1.00 0.00 C ATOM 1101 CG ASN A 74 -6.105 -4.875 1.330 1.00 0.00 C ATOM 1102 OD1 ASN A 74 -5.958 -6.086 1.165 1.00 0.00 O ATOM 1103 ND2 ASN A 74 -7.000 -4.369 2.170 1.00 0.00 N ATOM 0 H ASN A 74 -4.635 -2.107 -1.030 1.00 0.00 H new ATOM 0 HA ASN A 74 -4.669 -4.908 -1.226 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -4.218 -3.965 0.894 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -5.580 -2.866 0.810 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -7.601 -4.991 2.711 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -7.087 -3.358 2.275 1.00 0.00 H new ATOM 1110 N GLU A 75 -7.636 -3.454 -1.337 1.00 0.00 N ATOM 1111 CA GLU A 75 -9.031 -3.668 -1.704 1.00 0.00 C ATOM 1112 C GLU A 75 -9.135 -4.437 -3.018 1.00 0.00 C ATOM 1113 O GLU A 75 -9.956 -5.345 -3.155 1.00 0.00 O ATOM 1114 CB GLU A 75 -9.761 -2.329 -1.825 1.00 0.00 C ATOM 1115 CG GLU A 75 -11.273 -2.451 -1.743 1.00 0.00 C ATOM 1116 CD GLU A 75 -11.744 -2.970 -0.399 1.00 0.00 C ATOM 1117 OE1 GLU A 75 -11.788 -4.205 -0.221 1.00 0.00 O ATOM 1118 OE2 GLU A 75 -12.069 -2.141 0.477 1.00 0.00 O ATOM 0 H GLU A 75 -7.411 -2.494 -1.074 1.00 0.00 H new ATOM 0 HA GLU A 75 -9.501 -4.259 -0.918 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -9.415 -1.663 -1.034 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -9.493 -1.863 -2.773 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -11.723 -1.476 -1.930 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -11.623 -3.120 -2.529 1.00 0.00 H new ATOM 1125 N CYS A 76 -8.299 -4.067 -3.982 1.00 0.00 N ATOM 1126 CA CYS A 76 -8.296 -4.720 -5.285 1.00 0.00 C ATOM 1127 C CYS A 76 -7.568 -6.059 -5.221 1.00 0.00 C ATOM 1128 O CYS A 76 -8.115 -7.095 -5.605 1.00 0.00 O ATOM 1129 CB CYS A 76 -7.636 -3.817 -6.330 1.00 0.00 C ATOM 1130 SG CYS A 76 -8.604 -2.333 -6.749 1.00 0.00 S ATOM 0 H CYS A 76 -7.614 -3.317 -3.885 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.331 -4.903 -5.574 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.658 -3.507 -5.961 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.466 -4.395 -7.238 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.374 -1.402 -5.871 1.00 0.00 H new ATOM 1135 N LEU A 77 -6.333 -6.032 -4.734 1.00 0.00 N ATOM 1136 CA LEU A 77 -5.529 -7.244 -4.618 1.00 0.00 C ATOM 1137 C LEU A 77 -6.261 -8.308 -3.808 1.00 0.00 C ATOM 1138 O LEU A 77 -7.109 -8.009 -2.967 1.00 0.00 O ATOM 1139 CB LEU A 77 -4.182 -6.926 -3.966 1.00 0.00 C ATOM 1140 CG LEU A 77 -3.237 -6.038 -4.775 1.00 0.00 C ATOM 1141 CD1 LEU A 77 -2.078 -5.565 -3.912 1.00 0.00 C ATOM 1142 CD2 LEU A 77 -2.724 -6.782 -6.000 1.00 0.00 C ATOM 0 H LEU A 77 -5.866 -5.184 -4.413 1.00 0.00 H new ATOM 0 HA LEU A 77 -5.357 -7.633 -5.621 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.370 -6.443 -3.007 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -3.673 -7.866 -3.755 1.00 0.00 H new ATOM 0 HG LEU A 77 -3.792 -5.163 -5.112 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -1.416 -4.934 -4.505 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -2.463 -4.994 -3.067 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -1.523 -6.428 -3.544 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -2.053 -6.135 -6.564 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -2.186 -7.676 -5.684 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -3.566 -7.069 -6.630 1.00 0.00 H new