USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 364 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 36 CYS SG : rot -19:sc= -0.267 USER MOD Set 1.2: A 40 ASN : amide:sc= 0.442 X(o=0.18,f=-0.26) USER MOD Single : A 21 LYS NZ :NH3+ 162:sc= -0.0702 (180deg=-0.43) USER MOD Single : A 23 CYS SG : rot 180:sc= -0.0949 USER MOD Single : A 24 CYS SG : rot -31:sc= 0.247 USER MOD Single : A 26 CYS SG : rot 31:sc= -2.02! USER MOD Single : A 27 LYS NZ :NH3+ 165:sc= -0.03 (180deg=-0.333) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 100:sc= 1.25 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 CYS SG : rot 174:sc= -0.376 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -166:sc= -0.0195 (180deg=-0.241) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 CYS SG : rot -26:sc= 0.16 USER MOD Single : A 58 MET CE :methyl -138:sc= -2.28 (180deg=-4.03!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N PRO A 20 -1.417 6.256 -2.916 1.00 0.00 N ATOM 301 CA PRO A 20 -2.615 6.428 -3.741 1.00 0.00 C ATOM 302 C PRO A 20 -2.283 6.864 -5.165 1.00 0.00 C ATOM 303 O PRO A 20 -2.406 6.079 -6.105 1.00 0.00 O ATOM 304 CB PRO A 20 -3.397 7.520 -3.009 1.00 0.00 C ATOM 305 CG PRO A 20 -2.362 8.307 -2.283 1.00 0.00 C ATOM 306 CD PRO A 20 -1.269 7.339 -1.923 1.00 0.00 C ATOM 0 HA PRO A 20 -3.169 5.496 -3.856 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -3.952 8.146 -3.708 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -4.124 7.091 -2.319 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.977 9.113 -2.908 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.781 8.769 -1.389 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.286 7.805 -1.983 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.383 6.967 -0.905 1.00 0.00 H new ATOM 314 N LYS A 21 -1.859 8.116 -5.319 1.00 0.00 N ATOM 315 CA LYS A 21 -1.511 8.647 -6.632 1.00 0.00 C ATOM 316 C LYS A 21 -0.633 9.900 -6.522 1.00 0.00 C ATOM 317 O LYS A 21 -0.940 10.929 -7.124 1.00 0.00 O ATOM 318 CB LYS A 21 -2.784 8.965 -7.419 1.00 0.00 C ATOM 319 CG LYS A 21 -3.738 9.896 -6.685 1.00 0.00 C ATOM 320 CD LYS A 21 -5.020 10.121 -7.472 1.00 0.00 C ATOM 321 CE LYS A 21 -5.846 8.849 -7.570 1.00 0.00 C ATOM 322 NZ LYS A 21 -6.191 8.306 -6.226 1.00 0.00 N ATOM 0 H LYS A 21 -1.749 8.779 -4.552 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.937 7.885 -7.160 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.509 9.418 -8.371 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.302 8.034 -7.647 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.979 9.475 -5.709 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.248 10.853 -6.507 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.610 10.902 -6.993 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.776 10.475 -8.474 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.762 9.053 -8.125 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.292 8.099 -8.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.985 7.640 -6.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.367 7.812 -5.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.463 9.087 -5.595 1.00 0.00 H new ATOM 336 N PRO A 22 0.481 9.834 -5.761 1.00 0.00 N ATOM 337 CA PRO A 22 1.391 10.956 -5.593 1.00 0.00 C ATOM 338 C PRO A 22 2.549 10.905 -6.585 1.00 0.00 C ATOM 339 O PRO A 22 2.621 11.709 -7.514 1.00 0.00 O ATOM 340 CB PRO A 22 1.896 10.761 -4.161 1.00 0.00 C ATOM 341 CG PRO A 22 1.729 9.298 -3.856 1.00 0.00 C ATOM 342 CD PRO A 22 0.952 8.675 -4.995 1.00 0.00 C ATOM 0 HA PRO A 22 0.912 11.919 -5.768 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.940 11.061 -4.072 1.00 0.00 H new ATOM 0 HB3 PRO A 22 1.327 11.373 -3.460 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.701 8.817 -3.748 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.200 9.162 -2.913 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.581 8.022 -5.600 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.122 8.070 -4.631 1.00 0.00 H new ATOM 350 N CYS A 23 3.451 9.950 -6.373 1.00 0.00 N ATOM 351 CA CYS A 23 4.613 9.771 -7.240 1.00 0.00 C ATOM 352 C CYS A 23 5.408 11.067 -7.371 1.00 0.00 C ATOM 353 O CYS A 23 6.140 11.263 -8.342 1.00 0.00 O ATOM 354 CB CYS A 23 4.175 9.284 -8.622 1.00 0.00 C ATOM 355 SG CYS A 23 5.493 8.482 -9.566 1.00 0.00 S ATOM 0 H CYS A 23 3.399 9.284 -5.603 1.00 0.00 H new ATOM 0 HA CYS A 23 5.258 9.020 -6.785 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.348 8.584 -8.505 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.797 10.132 -9.193 1.00 0.00 H new ATOM 0 HG CYS A 23 5.030 8.101 -10.720 1.00 0.00 H new ATOM 361 N CYS A 24 5.265 11.943 -6.383 1.00 0.00 N ATOM 362 CA CYS A 24 5.969 13.218 -6.385 1.00 0.00 C ATOM 363 C CYS A 24 7.000 13.264 -5.262 1.00 0.00 C ATOM 364 O CYS A 24 7.742 14.237 -5.124 1.00 0.00 O ATOM 365 CB CYS A 24 4.973 14.370 -6.226 1.00 0.00 C ATOM 366 SG CYS A 24 5.717 16.016 -6.328 1.00 0.00 S ATOM 0 H CYS A 24 4.667 11.793 -5.570 1.00 0.00 H new ATOM 0 HA CYS A 24 6.488 13.323 -7.338 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.207 14.282 -6.997 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.470 14.270 -5.264 1.00 0.00 H new ATOM 0 HG CYS A 24 6.933 15.972 -5.869 1.00 0.00 H new ATOM 372 N VAL A 25 7.045 12.200 -4.464 1.00 0.00 N ATOM 373 CA VAL A 25 7.980 12.120 -3.349 1.00 0.00 C ATOM 374 C VAL A 25 8.587 10.726 -3.225 1.00 0.00 C ATOM 375 O VAL A 25 9.415 10.477 -2.347 1.00 0.00 O ATOM 376 CB VAL A 25 7.290 12.487 -2.022 1.00 0.00 C ATOM 377 CG1 VAL A 25 6.980 13.975 -1.977 1.00 0.00 C ATOM 378 CG2 VAL A 25 6.022 11.668 -1.836 1.00 0.00 C ATOM 0 H VAL A 25 6.444 11.382 -4.570 1.00 0.00 H new ATOM 0 HA VAL A 25 8.777 12.835 -3.554 1.00 0.00 H new ATOM 0 HB VAL A 25 7.970 12.254 -1.203 1.00 0.00 H new ATOM 0 HG11 VAL A 25 6.493 14.217 -1.032 1.00 0.00 H new ATOM 0 HG12 VAL A 25 7.907 14.542 -2.063 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.318 14.234 -2.803 1.00 0.00 H new ATOM 0 HG21 VAL A 25 5.548 11.941 -0.893 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.336 11.868 -2.659 1.00 0.00 H new ATOM 0 HG23 VAL A 25 6.273 10.607 -1.823 1.00 0.00 H new ATOM 388 N CYS A 26 8.176 9.820 -4.108 1.00 0.00 N ATOM 389 CA CYS A 26 8.686 8.454 -4.089 1.00 0.00 C ATOM 390 C CYS A 26 9.448 8.137 -5.372 1.00 0.00 C ATOM 391 O CYS A 26 8.872 8.111 -6.460 1.00 0.00 O ATOM 392 CB CYS A 26 7.537 7.458 -3.904 1.00 0.00 C ATOM 393 SG CYS A 26 6.350 7.428 -5.268 1.00 0.00 S ATOM 0 H CYS A 26 7.494 10.007 -4.843 1.00 0.00 H new ATOM 0 HA CYS A 26 9.374 8.364 -3.248 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.955 6.459 -3.779 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.007 7.699 -2.982 1.00 0.00 H new ATOM 0 HG CYS A 26 6.958 7.720 -6.379 1.00 0.00 H new ATOM 399 N LYS A 27 10.751 7.899 -5.237 1.00 0.00 N ATOM 400 CA LYS A 27 11.591 7.578 -6.388 1.00 0.00 C ATOM 401 C LYS A 27 12.719 6.608 -6.010 1.00 0.00 C ATOM 402 O LYS A 27 12.847 5.547 -6.621 1.00 0.00 O ATOM 403 CB LYS A 27 12.171 8.854 -7.014 1.00 0.00 C ATOM 404 CG LYS A 27 11.122 9.784 -7.603 1.00 0.00 C ATOM 405 CD LYS A 27 11.754 11.037 -8.185 1.00 0.00 C ATOM 406 CE LYS A 27 10.701 12.007 -8.701 1.00 0.00 C ATOM 407 NZ LYS A 27 9.784 12.458 -7.620 1.00 0.00 N ATOM 0 H LYS A 27 11.246 7.922 -4.346 1.00 0.00 H new ATOM 0 HA LYS A 27 10.958 7.085 -7.126 1.00 0.00 H new ATOM 0 HB2 LYS A 27 12.736 9.395 -6.255 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.876 8.575 -7.797 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.566 9.261 -8.381 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.405 10.062 -6.830 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.359 11.528 -7.423 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.426 10.762 -8.998 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.192 12.873 -9.145 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.123 11.528 -9.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.253 13.293 -7.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.119 11.693 -7.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.338 12.704 -6.775 1.00 0.00 H new ATOM 421 N PRO A 28 13.557 6.945 -5.000 1.00 0.00 N ATOM 422 CA PRO A 28 14.662 6.077 -4.581 1.00 0.00 C ATOM 423 C PRO A 28 14.193 4.878 -3.763 1.00 0.00 C ATOM 424 O PRO A 28 14.777 3.797 -3.839 1.00 0.00 O ATOM 425 CB PRO A 28 15.525 7.001 -3.725 1.00 0.00 C ATOM 426 CG PRO A 28 14.562 7.974 -3.143 1.00 0.00 C ATOM 427 CD PRO A 28 13.495 8.180 -4.185 1.00 0.00 C ATOM 0 HA PRO A 28 15.184 5.644 -5.435 1.00 0.00 H new ATOM 0 HB2 PRO A 28 16.049 6.447 -2.946 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.284 7.504 -4.324 1.00 0.00 H new ATOM 0 HG2 PRO A 28 14.133 7.591 -2.217 1.00 0.00 H new ATOM 0 HG3 PRO A 28 15.057 8.915 -2.901 1.00 0.00 H new ATOM 0 HD2 PRO A 28 12.513 8.312 -3.732 1.00 0.00 H new ATOM 0 HD3 PRO A 28 13.690 9.067 -4.787 1.00 0.00 H new ATOM 435 N GLU A 29 13.137 5.078 -2.978 1.00 0.00 N ATOM 436 CA GLU A 29 12.591 4.017 -2.136 1.00 0.00 C ATOM 437 C GLU A 29 12.283 2.765 -2.953 1.00 0.00 C ATOM 438 O GLU A 29 12.558 1.646 -2.519 1.00 0.00 O ATOM 439 CB GLU A 29 11.324 4.502 -1.430 1.00 0.00 C ATOM 440 CG GLU A 29 10.743 3.486 -0.459 1.00 0.00 C ATOM 441 CD GLU A 29 11.702 3.139 0.662 1.00 0.00 C ATOM 442 OE1 GLU A 29 11.716 3.867 1.678 1.00 0.00 O ATOM 443 OE2 GLU A 29 12.439 2.140 0.526 1.00 0.00 O ATOM 0 H GLU A 29 12.642 5.967 -2.908 1.00 0.00 H new ATOM 0 HA GLU A 29 13.344 3.761 -1.390 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.548 5.422 -0.890 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.572 4.748 -2.179 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.820 3.881 -0.034 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.481 2.578 -1.002 1.00 0.00 H new ATOM 450 N LYS A 30 11.707 2.960 -4.134 1.00 0.00 N ATOM 451 CA LYS A 30 11.361 1.845 -5.009 1.00 0.00 C ATOM 452 C LYS A 30 12.610 1.082 -5.440 1.00 0.00 C ATOM 453 O LYS A 30 12.584 -0.141 -5.583 1.00 0.00 O ATOM 454 CB LYS A 30 10.609 2.354 -6.241 1.00 0.00 C ATOM 455 CG LYS A 30 9.320 3.087 -5.907 1.00 0.00 C ATOM 456 CD LYS A 30 8.669 3.672 -7.152 1.00 0.00 C ATOM 457 CE LYS A 30 9.524 4.767 -7.768 1.00 0.00 C ATOM 458 NZ LYS A 30 8.893 5.344 -8.987 1.00 0.00 N ATOM 0 H LYS A 30 11.470 3.879 -4.508 1.00 0.00 H new ATOM 0 HA LYS A 30 10.717 1.164 -4.452 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.261 3.021 -6.804 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.379 1.510 -6.891 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.626 2.401 -5.421 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.529 3.886 -5.196 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.507 2.881 -7.884 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.689 4.075 -6.896 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.686 5.557 -7.035 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.504 4.363 -8.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.507 6.087 -9.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.761 4.596 -9.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.969 5.753 -8.739 1.00 0.00 H new ATOM 472 N GLU A 31 13.703 1.814 -5.641 1.00 0.00 N ATOM 473 CA GLU A 31 14.965 1.208 -6.056 1.00 0.00 C ATOM 474 C GLU A 31 15.571 0.381 -4.928 1.00 0.00 C ATOM 475 O GLU A 31 16.048 -0.731 -5.149 1.00 0.00 O ATOM 476 CB GLU A 31 15.953 2.289 -6.495 1.00 0.00 C ATOM 477 CG GLU A 31 15.545 3.009 -7.770 1.00 0.00 C ATOM 478 CD GLU A 31 15.456 2.077 -8.962 1.00 0.00 C ATOM 479 OE1 GLU A 31 16.490 1.868 -9.632 1.00 0.00 O ATOM 480 OE2 GLU A 31 14.352 1.557 -9.227 1.00 0.00 O ATOM 0 H GLU A 31 13.740 2.827 -5.523 1.00 0.00 H new ATOM 0 HA GLU A 31 14.760 0.546 -6.898 1.00 0.00 H new ATOM 0 HB2 GLU A 31 16.058 3.020 -5.693 1.00 0.00 H new ATOM 0 HB3 GLU A 31 16.933 1.835 -6.642 1.00 0.00 H new ATOM 0 HG2 GLU A 31 14.579 3.491 -7.618 1.00 0.00 H new ATOM 0 HG3 GLU A 31 16.266 3.799 -7.984 1.00 0.00 H new ATOM 487 N GLU A 32 15.546 0.931 -3.718 1.00 0.00 N ATOM 488 CA GLU A 32 16.098 0.247 -2.554 1.00 0.00 C ATOM 489 C GLU A 32 15.367 -1.066 -2.292 1.00 0.00 C ATOM 490 O GLU A 32 15.990 -2.088 -2.003 1.00 0.00 O ATOM 491 CB GLU A 32 16.014 1.148 -1.321 1.00 0.00 C ATOM 492 CG GLU A 32 16.779 2.453 -1.470 1.00 0.00 C ATOM 493 CD GLU A 32 16.692 3.326 -0.232 1.00 0.00 C ATOM 494 OE1 GLU A 32 15.716 4.095 -0.116 1.00 0.00 O ATOM 495 OE2 GLU A 32 17.602 3.240 0.619 1.00 0.00 O ATOM 0 H GLU A 32 15.149 1.849 -3.518 1.00 0.00 H new ATOM 0 HA GLU A 32 17.144 0.021 -2.760 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.967 1.371 -1.115 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.400 0.606 -0.458 1.00 0.00 H new ATOM 0 HG2 GLU A 32 17.825 2.234 -1.683 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.388 3.003 -2.326 1.00 0.00 H new ATOM 502 N ARG A 33 14.042 -1.030 -2.394 1.00 0.00 N ATOM 503 CA ARG A 33 13.226 -2.218 -2.169 1.00 0.00 C ATOM 504 C ARG A 33 13.523 -3.284 -3.221 1.00 0.00 C ATOM 505 O ARG A 33 13.848 -4.424 -2.886 1.00 0.00 O ATOM 506 CB ARG A 33 11.740 -1.854 -2.188 1.00 0.00 C ATOM 507 CG ARG A 33 10.824 -3.016 -1.839 1.00 0.00 C ATOM 508 CD ARG A 33 9.387 -2.554 -1.658 1.00 0.00 C ATOM 509 NE ARG A 33 8.837 -1.984 -2.886 1.00 0.00 N ATOM 510 CZ ARG A 33 7.763 -1.200 -2.919 1.00 0.00 C ATOM 511 NH1 ARG A 33 7.126 -0.892 -1.797 1.00 0.00 N ATOM 512 NH2 ARG A 33 7.323 -0.724 -4.076 1.00 0.00 N ATOM 0 H ARG A 33 13.511 -0.192 -2.631 1.00 0.00 H new ATOM 0 HA ARG A 33 13.475 -2.624 -1.188 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.565 -1.040 -1.484 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.479 -1.481 -3.178 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.870 -3.767 -2.628 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.172 -3.494 -0.923 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.772 -3.397 -1.342 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.342 -1.811 -0.862 1.00 0.00 H new ATOM 0 HE ARG A 33 9.303 -2.199 -3.767 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.459 -1.257 -0.905 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.303 -0.290 -1.827 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.808 -0.959 -4.942 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.499 -0.123 -4.100 1.00 0.00 H new ATOM 526 N ASP A 34 13.413 -2.904 -4.491 1.00 0.00 N ATOM 527 CA ASP A 34 13.674 -3.824 -5.593 1.00 0.00 C ATOM 528 C ASP A 34 15.051 -4.466 -5.450 1.00 0.00 C ATOM 529 O ASP A 34 15.211 -5.671 -5.652 1.00 0.00 O ATOM 530 CB ASP A 34 13.580 -3.089 -6.932 1.00 0.00 C ATOM 531 CG ASP A 34 13.851 -4.001 -8.113 1.00 0.00 C ATOM 532 OD1 ASP A 34 15.030 -4.136 -8.499 1.00 0.00 O ATOM 533 OD2 ASP A 34 12.882 -4.578 -8.652 1.00 0.00 O ATOM 0 H ASP A 34 13.145 -1.964 -4.782 1.00 0.00 H new ATOM 0 HA ASP A 34 12.920 -4.610 -5.563 1.00 0.00 H new ATOM 0 HB2 ASP A 34 12.587 -2.652 -7.034 1.00 0.00 H new ATOM 0 HB3 ASP A 34 14.293 -2.265 -6.942 1.00 0.00 H new ATOM 538 N THR A 35 16.042 -3.653 -5.097 1.00 0.00 N ATOM 539 CA THR A 35 17.404 -4.140 -4.921 1.00 0.00 C ATOM 540 C THR A 35 17.474 -5.141 -3.773 1.00 0.00 C ATOM 541 O THR A 35 18.198 -6.135 -3.846 1.00 0.00 O ATOM 542 CB THR A 35 18.384 -2.983 -4.646 1.00 0.00 C ATOM 543 OG1 THR A 35 18.292 -2.007 -5.690 1.00 0.00 O ATOM 544 CG2 THR A 35 19.815 -3.492 -4.551 1.00 0.00 C ATOM 0 H THR A 35 15.926 -2.654 -4.927 1.00 0.00 H new ATOM 0 HA THR A 35 17.694 -4.631 -5.850 1.00 0.00 H new ATOM 0 HB THR A 35 18.113 -2.528 -3.693 1.00 0.00 H new ATOM 0 HG1 THR A 35 17.734 -1.259 -5.390 1.00 0.00 H new ATOM 0 HG21 THR A 35 20.486 -2.656 -4.357 1.00 0.00 H new ATOM 0 HG22 THR A 35 19.891 -4.215 -3.739 1.00 0.00 H new ATOM 0 HG23 THR A 35 20.094 -3.971 -5.490 1.00 0.00 H new ATOM 552 N CYS A 36 16.716 -4.874 -2.714 1.00 0.00 N ATOM 553 CA CYS A 36 16.688 -5.754 -1.552 1.00 0.00 C ATOM 554 C CYS A 36 16.206 -7.148 -1.940 1.00 0.00 C ATOM 555 O CYS A 36 16.801 -8.152 -1.550 1.00 0.00 O ATOM 556 CB CYS A 36 15.779 -5.175 -0.467 1.00 0.00 C ATOM 557 SG CYS A 36 15.658 -6.204 1.015 1.00 0.00 S ATOM 0 H CYS A 36 16.113 -4.055 -2.637 1.00 0.00 H new ATOM 0 HA CYS A 36 17.703 -5.832 -1.163 1.00 0.00 H new ATOM 0 HB2 CYS A 36 16.150 -4.190 -0.184 1.00 0.00 H new ATOM 0 HB3 CYS A 36 14.781 -5.033 -0.881 1.00 0.00 H new ATOM 0 HG CYS A 36 16.031 -7.417 0.733 1.00 0.00 H new ATOM 563 N ILE A 37 15.124 -7.202 -2.709 1.00 0.00 N ATOM 564 CA ILE A 37 14.563 -8.474 -3.150 1.00 0.00 C ATOM 565 C ILE A 37 15.477 -9.151 -4.173 1.00 0.00 C ATOM 566 O ILE A 37 15.524 -10.378 -4.260 1.00 0.00 O ATOM 567 CB ILE A 37 13.149 -8.286 -3.754 1.00 0.00 C ATOM 568 CG1 ILE A 37 12.114 -8.082 -2.643 1.00 0.00 C ATOM 569 CG2 ILE A 37 12.757 -9.473 -4.623 1.00 0.00 C ATOM 570 CD1 ILE A 37 12.227 -6.749 -1.934 1.00 0.00 C ATOM 0 H ILE A 37 14.618 -6.380 -3.040 1.00 0.00 H new ATOM 0 HA ILE A 37 14.482 -9.114 -2.271 1.00 0.00 H new ATOM 0 HB ILE A 37 13.172 -7.397 -4.384 1.00 0.00 H new ATOM 0 HG12 ILE A 37 11.115 -8.171 -3.070 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.220 -8.882 -1.910 1.00 0.00 H new ATOM 0 HG21 ILE A 37 11.760 -9.311 -5.032 1.00 0.00 H new ATOM 0 HG22 ILE A 37 13.472 -9.578 -5.439 1.00 0.00 H new ATOM 0 HG23 ILE A 37 12.759 -10.381 -4.020 1.00 0.00 H new ATOM 0 HD11 ILE A 37 11.460 -6.681 -1.162 1.00 0.00 H new ATOM 0 HD12 ILE A 37 13.212 -6.663 -1.475 1.00 0.00 H new ATOM 0 HD13 ILE A 37 12.090 -5.942 -2.653 1.00 0.00 H new ATOM 582 N LEU A 38 16.208 -8.346 -4.935 1.00 0.00 N ATOM 583 CA LEU A 38 17.112 -8.869 -5.954 1.00 0.00 C ATOM 584 C LEU A 38 18.288 -9.620 -5.326 1.00 0.00 C ATOM 585 O LEU A 38 18.654 -10.705 -5.780 1.00 0.00 O ATOM 586 CB LEU A 38 17.627 -7.727 -6.837 1.00 0.00 C ATOM 587 CG LEU A 38 18.153 -8.144 -8.215 1.00 0.00 C ATOM 588 CD1 LEU A 38 18.177 -6.950 -9.156 1.00 0.00 C ATOM 589 CD2 LEU A 38 19.543 -8.755 -8.102 1.00 0.00 C ATOM 0 H LEU A 38 16.193 -7.328 -4.867 1.00 0.00 H new ATOM 0 HA LEU A 38 16.553 -9.575 -6.568 1.00 0.00 H new ATOM 0 HB2 LEU A 38 16.820 -7.008 -6.978 1.00 0.00 H new ATOM 0 HB3 LEU A 38 18.425 -7.210 -6.304 1.00 0.00 H new ATOM 0 HG LEU A 38 17.480 -8.898 -8.622 1.00 0.00 H new ATOM 0 HD11 LEU A 38 18.553 -7.262 -10.130 1.00 0.00 H new ATOM 0 HD12 LEU A 38 17.168 -6.553 -9.266 1.00 0.00 H new ATOM 0 HD13 LEU A 38 18.828 -6.177 -8.747 1.00 0.00 H new ATOM 0 HD21 LEU A 38 19.895 -9.043 -9.092 1.00 0.00 H new ATOM 0 HD22 LEU A 38 20.228 -8.024 -7.672 1.00 0.00 H new ATOM 0 HD23 LEU A 38 19.502 -9.636 -7.461 1.00 0.00 H new ATOM 601 N PHE A 39 18.871 -9.043 -4.278 1.00 0.00 N ATOM 602 CA PHE A 39 20.014 -9.656 -3.603 1.00 0.00 C ATOM 603 C PHE A 39 19.581 -10.686 -2.561 1.00 0.00 C ATOM 604 O PHE A 39 20.044 -11.826 -2.579 1.00 0.00 O ATOM 605 CB PHE A 39 20.878 -8.582 -2.940 1.00 0.00 C ATOM 606 CG PHE A 39 21.780 -7.859 -3.901 1.00 0.00 C ATOM 607 CD1 PHE A 39 21.344 -6.720 -4.559 1.00 0.00 C ATOM 608 CD2 PHE A 39 23.063 -8.320 -4.144 1.00 0.00 C ATOM 609 CE1 PHE A 39 22.173 -6.055 -5.442 1.00 0.00 C ATOM 610 CE2 PHE A 39 23.897 -7.659 -5.025 1.00 0.00 C ATOM 611 CZ PHE A 39 23.452 -6.525 -5.676 1.00 0.00 C ATOM 0 H PHE A 39 18.572 -8.154 -3.878 1.00 0.00 H new ATOM 0 HA PHE A 39 20.596 -10.176 -4.364 1.00 0.00 H new ATOM 0 HB2 PHE A 39 20.229 -7.857 -2.448 1.00 0.00 H new ATOM 0 HB3 PHE A 39 21.486 -9.045 -2.162 1.00 0.00 H new ATOM 0 HD1 PHE A 39 20.346 -6.348 -4.380 1.00 0.00 H new ATOM 0 HD2 PHE A 39 23.416 -9.207 -3.639 1.00 0.00 H new ATOM 0 HE1 PHE A 39 21.822 -5.168 -5.949 1.00 0.00 H new ATOM 0 HE2 PHE A 39 24.896 -8.029 -5.204 1.00 0.00 H new ATOM 0 HZ PHE A 39 24.101 -6.007 -6.366 1.00 0.00 H new ATOM 621 N ASN A 40 18.695 -10.281 -1.656 1.00 0.00 N ATOM 622 CA ASN A 40 18.219 -11.177 -0.606 1.00 0.00 C ATOM 623 C ASN A 40 17.244 -12.211 -1.160 1.00 0.00 C ATOM 624 O ASN A 40 17.516 -13.411 -1.123 1.00 0.00 O ATOM 625 CB ASN A 40 17.551 -10.379 0.517 1.00 0.00 C ATOM 626 CG ASN A 40 18.529 -9.485 1.253 1.00 0.00 C ATOM 627 OD1 ASN A 40 19.151 -9.900 2.231 1.00 0.00 O ATOM 628 ND2 ASN A 40 18.667 -8.249 0.788 1.00 0.00 N ATOM 0 H ASN A 40 18.294 -9.344 -1.628 1.00 0.00 H new ATOM 0 HA ASN A 40 19.084 -11.704 -0.203 1.00 0.00 H new ATOM 0 HB2 ASN A 40 16.750 -9.769 0.099 1.00 0.00 H new ATOM 0 HB3 ASN A 40 17.090 -11.069 1.224 1.00 0.00 H new ATOM 0 HD21 ASN A 40 19.309 -7.601 1.245 1.00 0.00 H new ATOM 0 HD22 ASN A 40 18.131 -7.947 -0.026 1.00 0.00 H new ATOM 635 N GLY A 41 16.111 -11.743 -1.672 1.00 0.00 N ATOM 636 CA GLY A 41 15.121 -12.650 -2.223 1.00 0.00 C ATOM 637 C GLY A 41 13.718 -12.079 -2.191 1.00 0.00 C ATOM 638 O GLY A 41 13.489 -11.009 -1.626 1.00 0.00 O ATOM 0 H GLY A 41 15.861 -10.755 -1.715 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.387 -12.889 -3.253 1.00 0.00 H new ATOM 0 HA3 GLY A 41 15.140 -13.585 -1.663 1.00 0.00 H new ATOM 642 N GLN A 42 12.779 -12.800 -2.797 1.00 0.00 N ATOM 643 CA GLN A 42 11.386 -12.366 -2.841 1.00 0.00 C ATOM 644 C GLN A 42 10.825 -12.181 -1.435 1.00 0.00 C ATOM 645 O GLN A 42 9.808 -11.512 -1.247 1.00 0.00 O ATOM 646 CB GLN A 42 10.542 -13.384 -3.610 1.00 0.00 C ATOM 647 CG GLN A 42 11.011 -13.608 -5.038 1.00 0.00 C ATOM 648 CD GLN A 42 10.167 -14.628 -5.777 1.00 0.00 C ATOM 649 OE1 GLN A 42 9.171 -14.282 -6.412 1.00 0.00 O ATOM 650 NE2 GLN A 42 10.563 -15.892 -5.699 1.00 0.00 N ATOM 0 H GLN A 42 12.958 -13.689 -3.265 1.00 0.00 H new ATOM 0 HA GLN A 42 11.346 -11.405 -3.354 1.00 0.00 H new ATOM 0 HB2 GLN A 42 10.560 -14.335 -3.077 1.00 0.00 H new ATOM 0 HB3 GLN A 42 9.506 -13.047 -3.625 1.00 0.00 H new ATOM 0 HG2 GLN A 42 10.985 -12.661 -5.578 1.00 0.00 H new ATOM 0 HG3 GLN A 42 12.049 -13.940 -5.027 1.00 0.00 H new ATOM 0 HE21 GLN A 42 11.395 -16.133 -5.161 1.00 0.00 H new ATOM 0 HE22 GLN A 42 10.035 -16.622 -6.177 1.00 0.00 H new ATOM 659 N ASP A 43 11.493 -12.778 -0.452 1.00 0.00 N ATOM 660 CA ASP A 43 11.059 -12.679 0.937 1.00 0.00 C ATOM 661 C ASP A 43 12.110 -13.254 1.880 1.00 0.00 C ATOM 662 O ASP A 43 12.439 -14.439 1.815 1.00 0.00 O ATOM 663 CB ASP A 43 9.727 -13.404 1.133 1.00 0.00 C ATOM 664 CG ASP A 43 9.807 -14.873 0.760 1.00 0.00 C ATOM 665 OD1 ASP A 43 9.684 -15.188 -0.442 1.00 0.00 O ATOM 666 OD2 ASP A 43 9.994 -15.707 1.670 1.00 0.00 O ATOM 0 H ASP A 43 12.336 -13.335 -0.592 1.00 0.00 H new ATOM 0 HA ASP A 43 10.926 -11.623 1.173 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.417 -13.313 2.174 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.960 -12.920 0.528 1.00 0.00 H new ATOM 671 N SER A 44 12.634 -12.402 2.751 1.00 0.00 N ATOM 672 CA SER A 44 13.644 -12.808 3.714 1.00 0.00 C ATOM 673 C SER A 44 13.540 -11.964 4.980 1.00 0.00 C ATOM 674 O SER A 44 14.551 -11.626 5.597 1.00 0.00 O ATOM 675 CB SER A 44 15.037 -12.668 3.100 1.00 0.00 C ATOM 676 OG SER A 44 15.229 -13.601 2.052 1.00 0.00 O ATOM 0 H SER A 44 12.372 -11.418 2.809 1.00 0.00 H new ATOM 0 HA SER A 44 13.477 -13.852 3.978 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.169 -11.656 2.718 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.794 -12.820 3.870 1.00 0.00 H new ATOM 0 HG SER A 44 16.127 -13.490 1.675 1.00 0.00 H new ATOM 682 N GLU A 45 12.306 -11.634 5.358 1.00 0.00 N ATOM 683 CA GLU A 45 12.049 -10.824 6.546 1.00 0.00 C ATOM 684 C GLU A 45 12.624 -9.420 6.366 1.00 0.00 C ATOM 685 O GLU A 45 12.952 -8.738 7.337 1.00 0.00 O ATOM 686 CB GLU A 45 12.648 -11.496 7.787 1.00 0.00 C ATOM 687 CG GLU A 45 12.122 -10.941 9.103 1.00 0.00 C ATOM 688 CD GLU A 45 10.623 -11.113 9.250 1.00 0.00 C ATOM 689 OE1 GLU A 45 10.195 -12.157 9.784 1.00 0.00 O ATOM 690 OE2 GLU A 45 9.877 -10.202 8.833 1.00 0.00 O ATOM 0 H GLU A 45 11.465 -11.917 4.855 1.00 0.00 H new ATOM 0 HA GLU A 45 10.971 -10.740 6.685 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.439 -12.565 7.746 1.00 0.00 H new ATOM 0 HB3 GLU A 45 13.732 -11.381 7.763 1.00 0.00 H new ATOM 0 HG2 GLU A 45 12.624 -11.441 9.931 1.00 0.00 H new ATOM 0 HG3 GLU A 45 12.371 -9.882 9.172 1.00 0.00 H new ATOM 697 N LYS A 46 12.731 -8.991 5.111 1.00 0.00 N ATOM 698 CA LYS A 46 13.263 -7.672 4.792 1.00 0.00 C ATOM 699 C LYS A 46 12.277 -6.870 3.949 1.00 0.00 C ATOM 700 O LYS A 46 12.252 -5.641 4.005 1.00 0.00 O ATOM 701 CB LYS A 46 14.591 -7.803 4.051 1.00 0.00 C ATOM 702 CG LYS A 46 15.639 -8.570 4.834 1.00 0.00 C ATOM 703 CD LYS A 46 16.057 -7.824 6.092 1.00 0.00 C ATOM 704 CE LYS A 46 16.984 -8.663 6.957 1.00 0.00 C ATOM 705 NZ LYS A 46 17.449 -7.916 8.158 1.00 0.00 N ATOM 0 H LYS A 46 12.455 -9.541 4.297 1.00 0.00 H new ATOM 0 HA LYS A 46 13.425 -7.140 5.730 1.00 0.00 H new ATOM 0 HB2 LYS A 46 14.420 -8.304 3.098 1.00 0.00 H new ATOM 0 HB3 LYS A 46 14.973 -6.808 3.824 1.00 0.00 H new ATOM 0 HG2 LYS A 46 15.246 -9.550 5.105 1.00 0.00 H new ATOM 0 HG3 LYS A 46 16.512 -8.740 4.204 1.00 0.00 H new ATOM 0 HD2 LYS A 46 16.557 -6.895 5.816 1.00 0.00 H new ATOM 0 HD3 LYS A 46 15.171 -7.551 6.665 1.00 0.00 H new ATOM 0 HE2 LYS A 46 16.466 -9.569 7.271 1.00 0.00 H new ATOM 0 HE3 LYS A 46 17.846 -8.976 6.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 18.079 -8.522 8.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 17.965 -7.064 7.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 16.628 -7.639 8.734 1.00 0.00 H new ATOM 719 N CYS A 47 11.466 -7.577 3.167 1.00 0.00 N ATOM 720 CA CYS A 47 10.478 -6.935 2.305 1.00 0.00 C ATOM 721 C CYS A 47 9.503 -6.086 3.115 1.00 0.00 C ATOM 722 O CYS A 47 9.182 -4.961 2.731 1.00 0.00 O ATOM 723 CB CYS A 47 9.708 -7.990 1.508 1.00 0.00 C ATOM 724 SG CYS A 47 10.747 -9.009 0.435 1.00 0.00 S ATOM 0 H CYS A 47 11.474 -8.596 3.112 1.00 0.00 H new ATOM 0 HA CYS A 47 11.011 -6.279 1.617 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.177 -8.639 2.204 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.954 -7.491 0.899 1.00 0.00 H new ATOM 0 HG CYS A 47 10.028 -9.953 -0.096 1.00 0.00 H new ATOM 730 N LYS A 48 9.037 -6.627 4.236 1.00 0.00 N ATOM 731 CA LYS A 48 8.094 -5.916 5.093 1.00 0.00 C ATOM 732 C LYS A 48 8.744 -4.695 5.734 1.00 0.00 C ATOM 733 O LYS A 48 8.060 -3.736 6.090 1.00 0.00 O ATOM 734 CB LYS A 48 7.554 -6.848 6.180 1.00 0.00 C ATOM 735 CG LYS A 48 6.867 -8.090 5.635 1.00 0.00 C ATOM 736 CD LYS A 48 5.622 -7.735 4.836 1.00 0.00 C ATOM 737 CE LYS A 48 4.923 -8.980 4.315 1.00 0.00 C ATOM 738 NZ LYS A 48 3.752 -8.643 3.459 1.00 0.00 N ATOM 0 H LYS A 48 9.296 -7.554 4.572 1.00 0.00 H new ATOM 0 HA LYS A 48 7.267 -5.577 4.469 1.00 0.00 H new ATOM 0 HB2 LYS A 48 8.377 -7.153 6.826 1.00 0.00 H new ATOM 0 HB3 LYS A 48 6.848 -6.296 6.801 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.561 -8.643 5.002 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.595 -8.748 6.460 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.936 -7.166 5.463 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.896 -7.093 3.999 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.630 -9.580 3.743 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.594 -9.590 5.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.303 -9.519 3.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.065 -8.092 4.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.069 -8.082 2.642 1.00 0.00 H new ATOM 752 N GLU A 49 10.065 -4.735 5.878 1.00 0.00 N ATOM 753 CA GLU A 49 10.800 -3.629 6.482 1.00 0.00 C ATOM 754 C GLU A 49 10.684 -2.363 5.635 1.00 0.00 C ATOM 755 O GLU A 49 10.410 -1.282 6.154 1.00 0.00 O ATOM 756 CB GLU A 49 12.273 -4.006 6.660 1.00 0.00 C ATOM 757 CG GLU A 49 13.104 -2.922 7.330 1.00 0.00 C ATOM 758 CD GLU A 49 14.562 -3.309 7.471 1.00 0.00 C ATOM 759 OE1 GLU A 49 14.911 -3.955 8.481 1.00 0.00 O ATOM 760 OE2 GLU A 49 15.357 -2.964 6.571 1.00 0.00 O ATOM 0 H GLU A 49 10.647 -5.520 5.585 1.00 0.00 H new ATOM 0 HA GLU A 49 10.361 -3.428 7.459 1.00 0.00 H new ATOM 0 HB2 GLU A 49 12.336 -4.919 7.253 1.00 0.00 H new ATOM 0 HB3 GLU A 49 12.702 -4.229 5.683 1.00 0.00 H new ATOM 0 HG2 GLU A 49 13.031 -2.002 6.750 1.00 0.00 H new ATOM 0 HG3 GLU A 49 12.691 -2.710 8.316 1.00 0.00 H new ATOM 767 N PHE A 50 10.893 -2.507 4.330 1.00 0.00 N ATOM 768 CA PHE A 50 10.816 -1.374 3.413 1.00 0.00 C ATOM 769 C PHE A 50 9.390 -0.843 3.303 1.00 0.00 C ATOM 770 O PHE A 50 9.176 0.363 3.187 1.00 0.00 O ATOM 771 CB PHE A 50 11.331 -1.777 2.030 1.00 0.00 C ATOM 772 CG PHE A 50 12.826 -1.896 1.961 1.00 0.00 C ATOM 773 CD1 PHE A 50 13.464 -3.048 2.394 1.00 0.00 C ATOM 774 CD2 PHE A 50 13.593 -0.855 1.466 1.00 0.00 C ATOM 775 CE1 PHE A 50 14.839 -3.158 2.333 1.00 0.00 C ATOM 776 CE2 PHE A 50 14.969 -0.960 1.403 1.00 0.00 C ATOM 777 CZ PHE A 50 15.593 -2.113 1.837 1.00 0.00 C ATOM 0 H PHE A 50 11.117 -3.396 3.884 1.00 0.00 H new ATOM 0 HA PHE A 50 11.444 -0.578 3.813 1.00 0.00 H new ATOM 0 HB2 PHE A 50 10.885 -2.731 1.748 1.00 0.00 H new ATOM 0 HB3 PHE A 50 10.999 -1.041 1.298 1.00 0.00 H new ATOM 0 HD1 PHE A 50 12.879 -3.868 2.783 1.00 0.00 H new ATOM 0 HD2 PHE A 50 13.110 0.049 1.125 1.00 0.00 H new ATOM 0 HE1 PHE A 50 15.324 -4.061 2.673 1.00 0.00 H new ATOM 0 HE2 PHE A 50 15.556 -0.141 1.015 1.00 0.00 H new ATOM 0 HZ PHE A 50 16.669 -2.197 1.789 1.00 0.00 H new ATOM 787 N ILE A 51 8.417 -1.748 3.337 1.00 0.00 N ATOM 788 CA ILE A 51 7.014 -1.362 3.239 1.00 0.00 C ATOM 789 C ILE A 51 6.596 -0.504 4.430 1.00 0.00 C ATOM 790 O ILE A 51 6.118 0.619 4.261 1.00 0.00 O ATOM 791 CB ILE A 51 6.093 -2.598 3.156 1.00 0.00 C ATOM 792 CG1 ILE A 51 6.475 -3.461 1.952 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.635 -2.171 3.069 1.00 0.00 C ATOM 794 CD1 ILE A 51 5.720 -4.771 1.878 1.00 0.00 C ATOM 0 H ILE A 51 8.574 -2.751 3.431 1.00 0.00 H new ATOM 0 HA ILE A 51 6.908 -0.781 2.323 1.00 0.00 H new ATOM 0 HB ILE A 51 6.221 -3.191 4.062 1.00 0.00 H new ATOM 0 HG12 ILE A 51 6.293 -2.895 1.038 1.00 0.00 H new ATOM 0 HG13 ILE A 51 7.544 -3.670 1.990 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.000 -3.055 3.011 1.00 0.00 H new ATOM 0 HG22 ILE A 51 4.372 -1.592 3.954 1.00 0.00 H new ATOM 0 HG23 ILE A 51 4.487 -1.559 2.179 1.00 0.00 H new ATOM 0 HD11 ILE A 51 6.044 -5.328 0.999 1.00 0.00 H new ATOM 0 HD12 ILE A 51 5.921 -5.358 2.774 1.00 0.00 H new ATOM 0 HD13 ILE A 51 4.651 -4.571 1.807 1.00 0.00 H new ATOM 806 N GLU A 52 6.781 -1.042 5.632 1.00 0.00 N ATOM 807 CA GLU A 52 6.424 -0.326 6.852 1.00 0.00 C ATOM 808 C GLU A 52 7.199 0.982 6.958 1.00 0.00 C ATOM 809 O GLU A 52 6.667 1.992 7.418 1.00 0.00 O ATOM 810 CB GLU A 52 6.694 -1.197 8.081 1.00 0.00 C ATOM 811 CG GLU A 52 8.159 -1.557 8.264 1.00 0.00 C ATOM 812 CD GLU A 52 8.387 -2.484 9.442 1.00 0.00 C ATOM 813 OE1 GLU A 52 8.159 -3.703 9.293 1.00 0.00 O ATOM 814 OE2 GLU A 52 8.790 -1.990 10.515 1.00 0.00 O ATOM 0 H GLU A 52 7.175 -1.970 5.787 1.00 0.00 H new ATOM 0 HA GLU A 52 5.360 -0.095 6.810 1.00 0.00 H new ATOM 0 HB2 GLU A 52 6.344 -0.673 8.971 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.111 -2.114 8.001 1.00 0.00 H new ATOM 0 HG2 GLU A 52 8.529 -2.032 7.355 1.00 0.00 H new ATOM 0 HG3 GLU A 52 8.739 -0.645 8.406 1.00 0.00 H new ATOM 821 N LYS A 53 8.459 0.956 6.534 1.00 0.00 N ATOM 822 CA LYS A 53 9.303 2.144 6.576 1.00 0.00 C ATOM 823 C LYS A 53 8.700 3.250 5.719 1.00 0.00 C ATOM 824 O LYS A 53 8.657 4.412 6.123 1.00 0.00 O ATOM 825 CB LYS A 53 10.714 1.813 6.088 1.00 0.00 C ATOM 826 CG LYS A 53 11.674 2.992 6.150 1.00 0.00 C ATOM 827 CD LYS A 53 11.931 3.429 7.584 1.00 0.00 C ATOM 828 CE LYS A 53 12.924 4.579 7.647 1.00 0.00 C ATOM 829 NZ LYS A 53 14.261 4.188 7.123 1.00 0.00 N ATOM 0 H LYS A 53 8.917 0.126 6.158 1.00 0.00 H new ATOM 0 HA LYS A 53 9.362 2.490 7.608 1.00 0.00 H new ATOM 0 HB2 LYS A 53 11.115 0.997 6.689 1.00 0.00 H new ATOM 0 HB3 LYS A 53 10.659 1.454 5.060 1.00 0.00 H new ATOM 0 HG2 LYS A 53 12.618 2.719 5.677 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.263 3.827 5.583 1.00 0.00 H new ATOM 0 HD2 LYS A 53 10.992 3.732 8.047 1.00 0.00 H new ATOM 0 HD3 LYS A 53 12.312 2.586 8.160 1.00 0.00 H new ATOM 0 HE2 LYS A 53 12.541 5.421 7.071 1.00 0.00 H new ATOM 0 HE3 LYS A 53 13.023 4.917 8.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 14.964 4.904 7.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 14.534 3.267 7.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 14.221 4.119 6.086 1.00 0.00 H new ATOM 843 N TYR A 54 8.234 2.872 4.533 1.00 0.00 N ATOM 844 CA TYR A 54 7.623 3.819 3.609 1.00 0.00 C ATOM 845 C TYR A 54 6.379 4.451 4.227 1.00 0.00 C ATOM 846 O TYR A 54 6.319 5.667 4.419 1.00 0.00 O ATOM 847 CB TYR A 54 7.262 3.110 2.300 1.00 0.00 C ATOM 848 CG TYR A 54 6.518 3.981 1.311 1.00 0.00 C ATOM 849 CD1 TYR A 54 7.204 4.794 0.418 1.00 0.00 C ATOM 850 CD2 TYR A 54 5.129 3.983 1.266 1.00 0.00 C ATOM 851 CE1 TYR A 54 6.528 5.586 -0.490 1.00 0.00 C ATOM 852 CE2 TYR A 54 4.445 4.773 0.361 1.00 0.00 C ATOM 853 CZ TYR A 54 5.149 5.572 -0.514 1.00 0.00 C ATOM 854 OH TYR A 54 4.470 6.358 -1.416 1.00 0.00 O ATOM 0 H TYR A 54 8.269 1.912 4.189 1.00 0.00 H new ATOM 0 HA TYR A 54 8.340 4.612 3.399 1.00 0.00 H new ATOM 0 HB2 TYR A 54 8.177 2.747 1.832 1.00 0.00 H new ATOM 0 HB3 TYR A 54 6.652 2.236 2.529 1.00 0.00 H new ATOM 0 HD1 TYR A 54 8.284 4.807 0.434 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.575 3.357 1.949 1.00 0.00 H new ATOM 0 HE1 TYR A 54 7.077 6.213 -1.177 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.365 4.764 0.340 1.00 0.00 H new ATOM 0 HH TYR A 54 3.505 6.229 -1.301 1.00 0.00 H new ATOM 864 N LYS A 55 5.393 3.617 4.544 1.00 0.00 N ATOM 865 CA LYS A 55 4.146 4.093 5.134 1.00 0.00 C ATOM 866 C LYS A 55 4.415 4.999 6.332 1.00 0.00 C ATOM 867 O LYS A 55 3.897 6.111 6.407 1.00 0.00 O ATOM 868 CB LYS A 55 3.277 2.913 5.568 1.00 0.00 C ATOM 869 CG LYS A 55 3.055 1.881 4.474 1.00 0.00 C ATOM 870 CD LYS A 55 2.029 0.837 4.890 1.00 0.00 C ATOM 871 CE LYS A 55 2.501 0.031 6.092 1.00 0.00 C ATOM 872 NZ LYS A 55 1.481 -0.963 6.527 1.00 0.00 N ATOM 0 H LYS A 55 5.433 2.608 4.402 1.00 0.00 H new ATOM 0 HA LYS A 55 3.618 4.669 4.374 1.00 0.00 H new ATOM 0 HB2 LYS A 55 3.743 2.426 6.425 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.310 3.289 5.902 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.719 2.380 3.565 1.00 0.00 H new ATOM 0 HG3 LYS A 55 3.999 1.390 4.238 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.086 1.329 5.129 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.835 0.164 4.054 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.428 -0.485 5.842 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.725 0.707 6.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.840 -1.492 7.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.604 -0.469 6.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.286 -1.624 5.748 1.00 0.00 H new ATOM 886 N GLU A 56 5.231 4.514 7.263 1.00 0.00 N ATOM 887 CA GLU A 56 5.567 5.273 8.463 1.00 0.00 C ATOM 888 C GLU A 56 6.211 6.612 8.114 1.00 0.00 C ATOM 889 O GLU A 56 5.995 7.610 8.802 1.00 0.00 O ATOM 890 CB GLU A 56 6.506 4.458 9.357 1.00 0.00 C ATOM 891 CG GLU A 56 6.862 5.149 10.663 1.00 0.00 C ATOM 892 CD GLU A 56 7.771 4.307 11.538 1.00 0.00 C ATOM 893 OE1 GLU A 56 9.001 4.347 11.329 1.00 0.00 O ATOM 894 OE2 GLU A 56 7.251 3.608 12.434 1.00 0.00 O ATOM 0 H GLU A 56 5.673 3.596 7.209 1.00 0.00 H new ATOM 0 HA GLU A 56 4.641 5.475 9.001 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.039 3.499 9.580 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.423 4.246 8.807 1.00 0.00 H new ATOM 0 HG2 GLU A 56 7.350 6.099 10.446 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.947 5.378 11.210 1.00 0.00 H new ATOM 901 N CYS A 57 7.002 6.628 7.046 1.00 0.00 N ATOM 902 CA CYS A 57 7.681 7.847 6.622 1.00 0.00 C ATOM 903 C CYS A 57 6.783 8.710 5.740 1.00 0.00 C ATOM 904 O CYS A 57 7.113 9.859 5.445 1.00 0.00 O ATOM 905 CB CYS A 57 8.969 7.499 5.871 1.00 0.00 C ATOM 906 SG CYS A 57 9.967 8.935 5.409 1.00 0.00 S ATOM 0 H CYS A 57 7.188 5.814 6.460 1.00 0.00 H new ATOM 0 HA CYS A 57 7.926 8.420 7.517 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.571 6.836 6.493 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.712 6.944 4.969 1.00 0.00 H new ATOM 0 HG CYS A 57 9.201 9.980 5.302 1.00 0.00 H new ATOM 912 N MET A 58 5.649 8.158 5.320 1.00 0.00 N ATOM 913 CA MET A 58 4.725 8.890 4.458 1.00 0.00 C ATOM 914 C MET A 58 3.532 9.440 5.233 1.00 0.00 C ATOM 915 O MET A 58 2.934 10.440 4.836 1.00 0.00 O ATOM 916 CB MET A 58 4.238 7.990 3.326 1.00 0.00 C ATOM 917 CG MET A 58 5.325 7.639 2.328 1.00 0.00 C ATOM 918 SD MET A 58 6.018 9.092 1.512 1.00 0.00 S ATOM 919 CE MET A 58 4.541 9.826 0.813 1.00 0.00 C ATOM 0 H MET A 58 5.348 7.213 5.560 1.00 0.00 H new ATOM 0 HA MET A 58 5.269 9.739 4.044 1.00 0.00 H new ATOM 0 HB2 MET A 58 3.834 7.071 3.750 1.00 0.00 H new ATOM 0 HB3 MET A 58 3.421 8.486 2.803 1.00 0.00 H new ATOM 0 HG2 MET A 58 6.122 7.100 2.840 1.00 0.00 H new ATOM 0 HG3 MET A 58 4.917 6.965 1.575 1.00 0.00 H new ATOM 0 HE1 MET A 58 4.751 10.175 -0.198 1.00 0.00 H new ATOM 0 HE2 MET A 58 3.745 9.082 0.782 1.00 0.00 H new ATOM 0 HE3 MET A 58 4.227 10.668 1.429 1.00 0.00 H new ATOM 929 N LYS A 59 3.186 8.789 6.336 1.00 0.00 N ATOM 930 CA LYS A 59 2.058 9.223 7.149 1.00 0.00 C ATOM 931 C LYS A 59 2.494 10.264 8.175 1.00 0.00 C ATOM 932 O LYS A 59 1.754 11.199 8.478 1.00 0.00 O ATOM 933 CB LYS A 59 1.411 8.030 7.841 1.00 0.00 C ATOM 934 CG LYS A 59 2.280 7.413 8.921 1.00 0.00 C ATOM 935 CD LYS A 59 2.172 5.897 8.929 1.00 0.00 C ATOM 936 CE LYS A 59 0.752 5.433 9.219 1.00 0.00 C ATOM 937 NZ LYS A 59 0.646 3.949 9.242 1.00 0.00 N ATOM 0 H LYS A 59 3.668 7.962 6.687 1.00 0.00 H new ATOM 0 HA LYS A 59 1.322 9.684 6.490 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.465 8.345 8.282 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.177 7.270 7.095 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.319 7.703 8.763 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.984 7.804 9.894 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.493 5.505 7.964 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.848 5.488 9.680 1.00 0.00 H new ATOM 0 HE2 LYS A 59 0.428 5.835 10.179 1.00 0.00 H new ATOM 0 HE3 LYS A 59 0.078 5.833 8.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -0.337 3.674 9.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.931 3.566 8.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.270 3.568 9.982 1.00 0.00 H new ATOM 951 N GLY A 60 3.702 10.094 8.704 1.00 0.00 N ATOM 952 CA GLY A 60 4.223 11.033 9.679 1.00 0.00 C ATOM 953 C GLY A 60 4.885 12.223 9.016 1.00 0.00 C ATOM 954 O GLY A 60 6.089 12.205 8.756 1.00 0.00 O ATOM 0 H GLY A 60 4.329 9.323 8.474 1.00 0.00 H new ATOM 0 HA2 GLY A 60 3.412 11.379 10.320 1.00 0.00 H new ATOM 0 HA3 GLY A 60 4.944 10.527 10.322 1.00 0.00 H new ATOM 958 N TYR A 61 4.093 13.258 8.738 1.00 0.00 N ATOM 959 CA TYR A 61 4.602 14.460 8.086 1.00 0.00 C ATOM 960 C TYR A 61 5.203 14.114 6.727 1.00 0.00 C ATOM 961 O TYR A 61 6.009 14.869 6.181 1.00 0.00 O ATOM 962 CB TYR A 61 5.650 15.147 8.964 1.00 0.00 C ATOM 963 CG TYR A 61 5.150 15.479 10.351 1.00 0.00 C ATOM 964 CD1 TYR A 61 4.485 16.673 10.606 1.00 0.00 C ATOM 965 CD2 TYR A 61 5.342 14.597 11.406 1.00 0.00 C ATOM 966 CE1 TYR A 61 4.027 16.977 11.873 1.00 0.00 C ATOM 967 CE2 TYR A 61 4.885 14.893 12.675 1.00 0.00 C ATOM 968 CZ TYR A 61 4.229 16.083 12.904 1.00 0.00 C ATOM 969 OH TYR A 61 3.772 16.381 14.167 1.00 0.00 O ATOM 0 H TYR A 61 3.097 13.287 8.955 1.00 0.00 H new ATOM 0 HA TYR A 61 3.769 15.147 7.938 1.00 0.00 H new ATOM 0 HB2 TYR A 61 6.524 14.501 9.046 1.00 0.00 H new ATOM 0 HB3 TYR A 61 5.977 16.065 8.475 1.00 0.00 H new ATOM 0 HD1 TYR A 61 4.324 17.374 9.800 1.00 0.00 H new ATOM 0 HD2 TYR A 61 5.857 13.664 11.231 1.00 0.00 H new ATOM 0 HE1 TYR A 61 3.514 17.909 12.056 1.00 0.00 H new ATOM 0 HE2 TYR A 61 5.041 14.195 13.484 1.00 0.00 H new ATOM 0 HH TYR A 61 3.994 15.647 14.777 1.00 0.00 H new ATOM 979 N GLY A 62 4.800 12.967 6.188 1.00 0.00 N ATOM 980 CA GLY A 62 5.305 12.525 4.902 1.00 0.00 C ATOM 981 C GLY A 62 4.859 13.416 3.760 1.00 0.00 C ATOM 982 O GLY A 62 5.464 14.457 3.506 1.00 0.00 O ATOM 0 H GLY A 62 4.129 12.333 6.622 1.00 0.00 H new ATOM 0 HA2 GLY A 62 6.394 12.500 4.933 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.968 11.506 4.715 1.00 0.00 H new ATOM 986 N PHE A 63 3.796 13.007 3.070 1.00 0.00 N ATOM 987 CA PHE A 63 3.279 13.778 1.945 1.00 0.00 C ATOM 988 C PHE A 63 1.893 13.301 1.533 1.00 0.00 C ATOM 989 O PHE A 63 0.886 13.937 1.846 1.00 0.00 O ATOM 990 CB PHE A 63 4.239 13.686 0.757 1.00 0.00 C ATOM 991 CG PHE A 63 3.839 14.537 -0.416 1.00 0.00 C ATOM 992 CD1 PHE A 63 4.096 15.899 -0.420 1.00 0.00 C ATOM 993 CD2 PHE A 63 3.211 13.974 -1.515 1.00 0.00 C ATOM 994 CE1 PHE A 63 3.733 16.684 -1.498 1.00 0.00 C ATOM 995 CE2 PHE A 63 2.846 14.754 -2.596 1.00 0.00 C ATOM 996 CZ PHE A 63 3.108 16.110 -2.588 1.00 0.00 C ATOM 0 H PHE A 63 3.279 12.151 3.270 1.00 0.00 H new ATOM 0 HA PHE A 63 3.197 14.817 2.263 1.00 0.00 H new ATOM 0 HB2 PHE A 63 5.236 13.981 1.084 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.304 12.647 0.434 1.00 0.00 H new ATOM 0 HD1 PHE A 63 4.586 16.352 0.429 1.00 0.00 H new ATOM 0 HD2 PHE A 63 3.004 12.914 -1.527 1.00 0.00 H new ATOM 0 HE1 PHE A 63 3.938 17.744 -1.488 1.00 0.00 H new ATOM 0 HE2 PHE A 63 2.356 14.303 -3.447 1.00 0.00 H new ATOM 0 HZ PHE A 63 2.825 16.721 -3.433 1.00 0.00 H new ATOM 1006 N GLU A 64 1.850 12.176 0.833 1.00 0.00 N ATOM 1007 CA GLU A 64 0.587 11.613 0.364 1.00 0.00 C ATOM 1008 C GLU A 64 0.535 10.100 0.565 1.00 0.00 C ATOM 1009 O GLU A 64 1.435 9.373 0.146 1.00 0.00 O ATOM 1010 CB GLU A 64 0.387 11.944 -1.117 1.00 0.00 C ATOM 1011 CG GLU A 64 -0.907 11.399 -1.698 1.00 0.00 C ATOM 1012 CD GLU A 64 -2.137 11.991 -1.039 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -2.576 11.446 -0.002 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -2.662 12.998 -1.557 1.00 0.00 O ATOM 0 H GLU A 64 2.675 11.633 0.576 1.00 0.00 H new ATOM 0 HA GLU A 64 -0.215 12.058 0.953 1.00 0.00 H new ATOM 0 HB2 GLU A 64 0.403 13.027 -1.243 1.00 0.00 H new ATOM 0 HB3 GLU A 64 1.227 11.544 -1.686 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -0.937 11.607 -2.768 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -0.924 10.315 -1.584 1.00 0.00 H new ATOM 1021 N VAL A 65 -0.533 9.635 1.214 1.00 0.00 N ATOM 1022 CA VAL A 65 -0.726 8.210 1.466 1.00 0.00 C ATOM 1023 C VAL A 65 -2.211 7.885 1.619 1.00 0.00 C ATOM 1024 O VAL A 65 -3.012 8.767 1.931 1.00 0.00 O ATOM 1025 CB VAL A 65 0.027 7.738 2.727 1.00 0.00 C ATOM 1026 CG1 VAL A 65 1.201 6.850 2.345 1.00 0.00 C ATOM 1027 CG2 VAL A 65 0.498 8.921 3.560 1.00 0.00 C ATOM 0 H VAL A 65 -1.279 10.229 1.575 1.00 0.00 H new ATOM 0 HA VAL A 65 -0.319 7.681 0.604 1.00 0.00 H new ATOM 0 HB VAL A 65 -0.665 7.155 3.335 1.00 0.00 H new ATOM 0 HG11 VAL A 65 1.721 6.526 3.247 1.00 0.00 H new ATOM 0 HG12 VAL A 65 0.836 5.977 1.803 1.00 0.00 H new ATOM 0 HG13 VAL A 65 1.889 7.409 1.711 1.00 0.00 H new ATOM 0 HG21 VAL A 65 1.025 8.558 4.442 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.169 9.540 2.965 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -0.363 9.513 3.870 1.00 0.00 H new