USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=18 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= -0.19 USER MOD Set 1.2: A 40 ASN :FLIP amide:sc= 0.782 F(o=-1.3,f=0.59) USER MOD Set 2.1: A 26 CYS SG : rot 26:sc= 0.733 USER MOD Set 2.2: A 54 TYR OH : rot 69:sc= 0.814 USER MOD Single : A 21 LYS NZ :NH3+ 165:sc= -0.0679 (180deg=-0.39) USER MOD Single : A 23 CYS SG : rot 93:sc= 0.621 USER MOD Single : A 24 CYS SG : rot -19:sc= 0.108 USER MOD Single : A 27 LYS NZ :NH3+ 169:sc= -0.079 (180deg=-0.285) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 72:sc= 1.12 USER MOD Single : A 42 GLN : amide:sc= -0.1 X(o=-0.1,f=-0.22) USER MOD Single : A 44 SER OG : rot -8:sc= 0.75 USER MOD Single : A 46 LYS NZ :NH3+ 165:sc= -0.0234 (180deg=-0.229) USER MOD Single : A 47 CYS SG : rot -27:sc= -0.494 USER MOD Single : A 48 LYS NZ :NH3+ -130:sc= -1.08 (180deg=-3.44!) USER MOD Single : A 53 LYS NZ :NH3+ 165:sc= -0.0521 (180deg=-0.309) USER MOD Single : A 55 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.11) USER MOD Single : A 57 CYS SG : rot -26:sc= 0.354 USER MOD Single : A 58 MET CE :methyl -162:sc= -0.0845 (180deg=-0.457) 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 -4.561 6.806 -3.459 1.00 0.00 N ATOM 301 CA PRO A 20 -5.556 7.875 -3.439 1.00 0.00 C ATOM 302 C PRO A 20 -5.392 8.840 -4.608 1.00 0.00 C ATOM 303 O PRO A 20 -6.377 9.279 -5.201 1.00 0.00 O ATOM 304 CB PRO A 20 -5.307 8.585 -2.108 1.00 0.00 C ATOM 305 CG PRO A 20 -3.895 8.270 -1.737 1.00 0.00 C ATOM 306 CD PRO A 20 -3.533 6.973 -2.414 1.00 0.00 C ATOM 0 HA PRO A 20 -6.570 7.486 -3.535 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.455 9.661 -2.205 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.000 8.235 -1.343 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.226 9.070 -2.056 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -3.792 8.181 -0.656 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.532 7.015 -2.844 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.543 6.141 -1.710 1.00 0.00 H new ATOM 314 N LYS A 21 -4.141 9.154 -4.939 1.00 0.00 N ATOM 315 CA LYS A 21 -3.841 10.069 -6.039 1.00 0.00 C ATOM 316 C LYS A 21 -2.332 10.276 -6.215 1.00 0.00 C ATOM 317 O LYS A 21 -1.824 10.197 -7.334 1.00 0.00 O ATOM 318 CB LYS A 21 -4.525 11.419 -5.821 1.00 0.00 C ATOM 319 CG LYS A 21 -4.313 12.407 -6.958 1.00 0.00 C ATOM 320 CD LYS A 21 -4.900 11.899 -8.268 1.00 0.00 C ATOM 321 CE LYS A 21 -6.416 11.798 -8.200 1.00 0.00 C ATOM 322 NZ LYS A 21 -7.045 13.104 -7.857 1.00 0.00 N ATOM 0 H LYS A 21 -3.318 8.788 -4.461 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.228 9.611 -6.950 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.595 11.256 -5.689 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.153 11.859 -4.896 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.772 13.361 -6.700 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.246 12.591 -7.085 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.615 12.569 -9.079 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.480 10.921 -8.501 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.800 11.451 -9.159 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.697 11.053 -7.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.063 13.064 -8.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.906 13.301 -6.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.605 13.860 -8.420 1.00 0.00 H new ATOM 336 N PRO A 22 -1.587 10.542 -5.119 1.00 0.00 N ATOM 337 CA PRO A 22 -0.141 10.769 -5.191 1.00 0.00 C ATOM 338 C PRO A 22 0.654 9.468 -5.325 1.00 0.00 C ATOM 339 O PRO A 22 0.550 8.776 -6.338 1.00 0.00 O ATOM 340 CB PRO A 22 0.155 11.469 -3.867 1.00 0.00 C ATOM 341 CG PRO A 22 -0.840 10.896 -2.921 1.00 0.00 C ATOM 342 CD PRO A 22 -2.082 10.635 -3.730 1.00 0.00 C ATOM 0 HA PRO A 22 0.148 11.347 -6.068 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.176 11.278 -3.535 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.045 12.550 -3.955 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.466 9.976 -2.472 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.045 11.588 -2.104 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.575 9.714 -3.419 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.809 11.440 -3.618 1.00 0.00 H new ATOM 350 N CYS A 23 1.445 9.136 -4.301 1.00 0.00 N ATOM 351 CA CYS A 23 2.256 7.920 -4.320 1.00 0.00 C ATOM 352 C CYS A 23 3.135 7.871 -5.571 1.00 0.00 C ATOM 353 O CYS A 23 3.532 6.796 -6.023 1.00 0.00 O ATOM 354 CB CYS A 23 1.356 6.684 -4.256 1.00 0.00 C ATOM 355 SG CYS A 23 2.249 5.128 -4.036 1.00 0.00 S ATOM 0 H CYS A 23 1.540 9.692 -3.451 1.00 0.00 H new ATOM 0 HA CYS A 23 2.907 7.929 -3.446 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.650 6.804 -3.434 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.770 6.627 -5.173 1.00 0.00 H new ATOM 0 HG CYS A 23 2.317 4.842 -2.770 1.00 0.00 H new ATOM 361 N CYS A 24 3.442 9.043 -6.120 1.00 0.00 N ATOM 362 CA CYS A 24 4.268 9.135 -7.319 1.00 0.00 C ATOM 363 C CYS A 24 5.614 9.789 -7.018 1.00 0.00 C ATOM 364 O CYS A 24 6.614 9.500 -7.675 1.00 0.00 O ATOM 365 CB CYS A 24 3.537 9.932 -8.401 1.00 0.00 C ATOM 366 SG CYS A 24 4.498 10.173 -9.915 1.00 0.00 S ATOM 0 H CYS A 24 3.131 9.942 -5.753 1.00 0.00 H new ATOM 0 HA CYS A 24 4.453 8.122 -7.675 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.608 9.419 -8.650 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.264 10.907 -7.997 1.00 0.00 H new ATOM 0 HG CYS A 24 5.759 9.986 -9.663 1.00 0.00 H new ATOM 372 N VAL A 25 5.632 10.673 -6.024 1.00 0.00 N ATOM 373 CA VAL A 25 6.854 11.373 -5.643 1.00 0.00 C ATOM 374 C VAL A 25 7.950 10.390 -5.241 1.00 0.00 C ATOM 375 O VAL A 25 9.137 10.653 -5.439 1.00 0.00 O ATOM 376 CB VAL A 25 6.602 12.350 -4.479 1.00 0.00 C ATOM 377 CG1 VAL A 25 7.842 13.190 -4.203 1.00 0.00 C ATOM 378 CG2 VAL A 25 5.406 13.239 -4.779 1.00 0.00 C ATOM 0 H VAL A 25 4.814 10.921 -5.468 1.00 0.00 H new ATOM 0 HA VAL A 25 7.180 11.937 -6.517 1.00 0.00 H new ATOM 0 HB VAL A 25 6.381 11.768 -3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.642 13.873 -3.377 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.673 12.536 -3.940 1.00 0.00 H new ATOM 0 HG13 VAL A 25 8.099 13.763 -5.094 1.00 0.00 H new ATOM 0 HG21 VAL A 25 5.243 13.923 -3.946 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.597 13.812 -5.686 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.519 12.621 -4.920 1.00 0.00 H new ATOM 388 N CYS A 26 7.544 9.257 -4.678 1.00 0.00 N ATOM 389 CA CYS A 26 8.488 8.233 -4.248 1.00 0.00 C ATOM 390 C CYS A 26 9.302 7.713 -5.427 1.00 0.00 C ATOM 391 O CYS A 26 8.804 7.634 -6.550 1.00 0.00 O ATOM 392 CB CYS A 26 7.745 7.075 -3.579 1.00 0.00 C ATOM 393 SG CYS A 26 6.520 6.273 -4.640 1.00 0.00 S ATOM 0 H CYS A 26 6.565 9.025 -4.509 1.00 0.00 H new ATOM 0 HA CYS A 26 9.171 8.684 -3.528 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.472 6.330 -3.254 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.247 7.446 -2.683 1.00 0.00 H new ATOM 0 HG CYS A 26 6.851 6.439 -5.886 1.00 0.00 H new ATOM 399 N LYS A 27 10.555 7.356 -5.162 1.00 0.00 N ATOM 400 CA LYS A 27 11.443 6.840 -6.199 1.00 0.00 C ATOM 401 C LYS A 27 12.707 6.217 -5.594 1.00 0.00 C ATOM 402 O LYS A 27 13.065 5.092 -5.942 1.00 0.00 O ATOM 403 CB LYS A 27 11.815 7.944 -7.196 1.00 0.00 C ATOM 404 CG LYS A 27 12.757 7.482 -8.298 1.00 0.00 C ATOM 405 CD LYS A 27 13.003 8.580 -9.322 1.00 0.00 C ATOM 406 CE LYS A 27 13.961 8.122 -10.412 1.00 0.00 C ATOM 407 NZ LYS A 27 13.488 6.881 -11.085 1.00 0.00 N ATOM 0 H LYS A 27 10.979 7.415 -4.236 1.00 0.00 H new ATOM 0 HA LYS A 27 10.905 6.057 -6.733 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.904 8.334 -7.649 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.280 8.768 -6.655 1.00 0.00 H new ATOM 0 HG2 LYS A 27 13.706 7.173 -7.860 1.00 0.00 H new ATOM 0 HG3 LYS A 27 12.336 6.608 -8.795 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.056 8.879 -9.771 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.411 9.459 -8.823 1.00 0.00 H new ATOM 0 HE2 LYS A 27 14.074 8.915 -11.151 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.946 7.947 -9.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 14.062 6.707 -11.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.581 6.076 -10.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.491 6.992 -11.358 1.00 0.00 H new ATOM 421 N PRO A 28 13.410 6.931 -4.684 1.00 0.00 N ATOM 422 CA PRO A 28 14.629 6.405 -4.054 1.00 0.00 C ATOM 423 C PRO A 28 14.366 5.119 -3.279 1.00 0.00 C ATOM 424 O PRO A 28 15.018 4.099 -3.508 1.00 0.00 O ATOM 425 CB PRO A 28 15.064 7.524 -3.100 1.00 0.00 C ATOM 426 CG PRO A 28 14.389 8.751 -3.607 1.00 0.00 C ATOM 427 CD PRO A 28 13.091 8.288 -4.200 1.00 0.00 C ATOM 0 HA PRO A 28 15.387 6.148 -4.794 1.00 0.00 H new ATOM 0 HB2 PRO A 28 14.766 7.306 -2.074 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.148 7.642 -3.099 1.00 0.00 H new ATOM 0 HG2 PRO A 28 14.218 9.465 -2.801 1.00 0.00 H new ATOM 0 HG3 PRO A 28 15.003 9.255 -4.354 1.00 0.00 H new ATOM 0 HD2 PRO A 28 12.291 8.274 -3.459 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.763 8.939 -5.011 1.00 0.00 H new ATOM 435 N GLU A 29 13.406 5.175 -2.361 1.00 0.00 N ATOM 436 CA GLU A 29 13.053 4.016 -1.549 1.00 0.00 C ATOM 437 C GLU A 29 12.570 2.864 -2.426 1.00 0.00 C ATOM 438 O GLU A 29 12.742 1.695 -2.081 1.00 0.00 O ATOM 439 CB GLU A 29 11.972 4.392 -0.532 1.00 0.00 C ATOM 440 CG GLU A 29 11.546 3.238 0.362 1.00 0.00 C ATOM 441 CD GLU A 29 12.695 2.679 1.180 1.00 0.00 C ATOM 442 OE1 GLU A 29 13.373 1.751 0.692 1.00 0.00 O ATOM 443 OE2 GLU A 29 12.916 3.169 2.307 1.00 0.00 O ATOM 0 H GLU A 29 12.858 6.012 -2.161 1.00 0.00 H new ATOM 0 HA GLU A 29 13.945 3.690 -1.015 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.340 5.207 0.092 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.099 4.768 -1.065 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.757 3.576 1.034 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.123 2.444 -0.253 1.00 0.00 H new ATOM 450 N LYS A 30 11.968 3.202 -3.561 1.00 0.00 N ATOM 451 CA LYS A 30 11.467 2.196 -4.490 1.00 0.00 C ATOM 452 C LYS A 30 12.624 1.401 -5.086 1.00 0.00 C ATOM 453 O LYS A 30 12.556 0.177 -5.203 1.00 0.00 O ATOM 454 CB LYS A 30 10.653 2.860 -5.603 1.00 0.00 C ATOM 455 CG LYS A 30 10.052 1.876 -6.594 1.00 0.00 C ATOM 456 CD LYS A 30 9.146 2.576 -7.597 1.00 0.00 C ATOM 457 CE LYS A 30 7.904 3.144 -6.927 1.00 0.00 C ATOM 458 NZ LYS A 30 7.029 3.861 -7.893 1.00 0.00 N ATOM 0 H LYS A 30 11.815 4.165 -3.860 1.00 0.00 H new ATOM 0 HA LYS A 30 10.819 1.511 -3.943 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.850 3.445 -5.154 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.293 3.558 -6.142 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.851 1.358 -7.124 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.483 1.118 -6.056 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.696 3.380 -8.086 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.851 1.872 -8.375 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.342 2.335 -6.460 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.201 3.827 -6.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.194 4.232 -7.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.556 4.649 -8.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.724 3.204 -8.639 1.00 0.00 H new ATOM 472 N GLU A 31 13.685 2.108 -5.459 1.00 0.00 N ATOM 473 CA GLU A 31 14.863 1.474 -6.035 1.00 0.00 C ATOM 474 C GLU A 31 15.578 0.615 -4.995 1.00 0.00 C ATOM 475 O GLU A 31 16.054 -0.477 -5.301 1.00 0.00 O ATOM 476 CB GLU A 31 15.822 2.531 -6.588 1.00 0.00 C ATOM 477 CG GLU A 31 15.242 3.338 -7.739 1.00 0.00 C ATOM 478 CD GLU A 31 14.973 2.491 -8.967 1.00 0.00 C ATOM 479 OE1 GLU A 31 13.880 1.890 -9.045 1.00 0.00 O ATOM 480 OE2 GLU A 31 15.854 2.426 -9.849 1.00 0.00 O ATOM 0 H GLU A 31 13.753 3.122 -5.372 1.00 0.00 H new ATOM 0 HA GLU A 31 14.536 0.831 -6.852 1.00 0.00 H new ATOM 0 HB2 GLU A 31 16.102 3.211 -5.784 1.00 0.00 H new ATOM 0 HB3 GLU A 31 16.736 2.040 -6.924 1.00 0.00 H new ATOM 0 HG2 GLU A 31 14.313 3.809 -7.416 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.932 4.140 -8.000 1.00 0.00 H new ATOM 487 N GLU A 32 15.648 1.120 -3.766 1.00 0.00 N ATOM 488 CA GLU A 32 16.300 0.399 -2.677 1.00 0.00 C ATOM 489 C GLU A 32 15.596 -0.926 -2.407 1.00 0.00 C ATOM 490 O GLU A 32 16.224 -1.986 -2.413 1.00 0.00 O ATOM 491 CB GLU A 32 16.310 1.250 -1.407 1.00 0.00 C ATOM 492 CG GLU A 32 17.095 2.544 -1.547 1.00 0.00 C ATOM 493 CD GLU A 32 17.081 3.373 -0.276 1.00 0.00 C ATOM 494 OE1 GLU A 32 16.127 4.156 -0.089 1.00 0.00 O ATOM 495 OE2 GLU A 32 18.026 3.239 0.530 1.00 0.00 O ATOM 0 H GLU A 32 15.261 2.025 -3.500 1.00 0.00 H new ATOM 0 HA GLU A 32 17.328 0.192 -2.975 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.283 1.486 -1.130 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.733 0.665 -0.591 1.00 0.00 H new ATOM 0 HG2 GLU A 32 18.126 2.313 -1.815 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.678 3.132 -2.365 1.00 0.00 H new ATOM 502 N ARG A 33 14.289 -0.856 -2.166 1.00 0.00 N ATOM 503 CA ARG A 33 13.497 -2.050 -1.896 1.00 0.00 C ATOM 504 C ARG A 33 13.645 -3.061 -3.024 1.00 0.00 C ATOM 505 O ARG A 33 13.906 -4.238 -2.780 1.00 0.00 O ATOM 506 CB ARG A 33 12.022 -1.685 -1.709 1.00 0.00 C ATOM 507 CG ARG A 33 11.116 -2.893 -1.530 1.00 0.00 C ATOM 508 CD ARG A 33 9.666 -2.480 -1.328 1.00 0.00 C ATOM 509 NE ARG A 33 8.780 -3.637 -1.217 1.00 0.00 N ATOM 510 CZ ARG A 33 7.454 -3.565 -1.303 1.00 0.00 C ATOM 511 NH1 ARG A 33 6.858 -2.398 -1.504 1.00 0.00 N ATOM 512 NH2 ARG A 33 6.723 -4.666 -1.193 1.00 0.00 N ATOM 0 H ARG A 33 13.758 0.015 -2.152 1.00 0.00 H new ATOM 0 HA ARG A 33 13.867 -2.500 -0.975 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.924 -1.035 -0.839 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.685 -1.113 -2.574 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.193 -3.539 -2.405 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.452 -3.476 -0.673 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.584 -1.872 -0.427 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.346 -1.857 -2.163 1.00 0.00 H new ATOM 0 HE ARG A 33 9.203 -4.553 -1.065 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.416 -1.549 -1.594 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.841 -2.349 -1.569 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.177 -5.567 -1.043 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.707 -4.612 -1.259 1.00 0.00 H new ATOM 526 N ASP A 34 13.483 -2.593 -4.261 1.00 0.00 N ATOM 527 CA ASP A 34 13.598 -3.461 -5.429 1.00 0.00 C ATOM 528 C ASP A 34 14.915 -4.229 -5.401 1.00 0.00 C ATOM 529 O ASP A 34 14.944 -5.443 -5.613 1.00 0.00 O ATOM 530 CB ASP A 34 13.500 -2.635 -6.714 1.00 0.00 C ATOM 531 CG ASP A 34 13.505 -3.500 -7.959 1.00 0.00 C ATOM 532 OD1 ASP A 34 14.605 -3.888 -8.409 1.00 0.00 O ATOM 533 OD2 ASP A 34 12.410 -3.791 -8.485 1.00 0.00 O ATOM 0 H ASP A 34 13.272 -1.619 -4.479 1.00 0.00 H new ATOM 0 HA ASP A 34 12.778 -4.178 -5.405 1.00 0.00 H new ATOM 0 HB2 ASP A 34 12.587 -2.040 -6.692 1.00 0.00 H new ATOM 0 HB3 ASP A 34 14.335 -1.935 -6.758 1.00 0.00 H new ATOM 538 N THR A 35 16.004 -3.513 -5.133 1.00 0.00 N ATOM 539 CA THR A 35 17.321 -4.133 -5.063 1.00 0.00 C ATOM 540 C THR A 35 17.334 -5.226 -4.003 1.00 0.00 C ATOM 541 O THR A 35 17.910 -6.296 -4.204 1.00 0.00 O ATOM 542 CB THR A 35 18.417 -3.100 -4.737 1.00 0.00 C ATOM 543 OG1 THR A 35 18.355 -2.010 -5.665 1.00 0.00 O ATOM 544 CG2 THR A 35 19.799 -3.737 -4.792 1.00 0.00 C ATOM 0 H THR A 35 15.999 -2.508 -4.962 1.00 0.00 H new ATOM 0 HA THR A 35 17.531 -4.564 -6.042 1.00 0.00 H new ATOM 0 HB THR A 35 18.244 -2.730 -3.726 1.00 0.00 H new ATOM 0 HG1 THR A 35 17.560 -1.467 -5.479 1.00 0.00 H new ATOM 0 HG21 THR A 35 20.555 -2.987 -4.558 1.00 0.00 H new ATOM 0 HG22 THR A 35 19.855 -4.548 -4.066 1.00 0.00 H new ATOM 0 HG23 THR A 35 19.978 -4.133 -5.792 1.00 0.00 H new ATOM 552 N CYS A 36 16.691 -4.951 -2.873 1.00 0.00 N ATOM 553 CA CYS A 36 16.621 -5.914 -1.782 1.00 0.00 C ATOM 554 C CYS A 36 15.771 -7.114 -2.182 1.00 0.00 C ATOM 555 O CYS A 36 15.985 -8.227 -1.703 1.00 0.00 O ATOM 556 CB CYS A 36 16.040 -5.260 -0.527 1.00 0.00 C ATOM 557 SG CYS A 36 16.041 -6.330 0.929 1.00 0.00 S ATOM 0 H CYS A 36 16.211 -4.070 -2.690 1.00 0.00 H new ATOM 0 HA CYS A 36 17.633 -6.256 -1.565 1.00 0.00 H new ATOM 0 HB2 CYS A 36 16.610 -4.359 -0.303 1.00 0.00 H new ATOM 0 HB3 CYS A 36 15.017 -4.947 -0.734 1.00 0.00 H new ATOM 0 HG CYS A 36 16.880 -7.306 0.749 1.00 0.00 H new ATOM 563 N ILE A 37 14.808 -6.879 -3.068 1.00 0.00 N ATOM 564 CA ILE A 37 13.926 -7.940 -3.534 1.00 0.00 C ATOM 565 C ILE A 37 14.684 -8.953 -4.384 1.00 0.00 C ATOM 566 O ILE A 37 14.522 -10.163 -4.219 1.00 0.00 O ATOM 567 CB ILE A 37 12.745 -7.380 -4.357 1.00 0.00 C ATOM 568 CG1 ILE A 37 11.861 -6.478 -3.490 1.00 0.00 C ATOM 569 CG2 ILE A 37 11.923 -8.512 -4.955 1.00 0.00 C ATOM 570 CD1 ILE A 37 11.371 -7.131 -2.213 1.00 0.00 C ATOM 0 H ILE A 37 14.620 -5.964 -3.477 1.00 0.00 H new ATOM 0 HA ILE A 37 13.535 -8.433 -2.644 1.00 0.00 H new ATOM 0 HB ILE A 37 13.152 -6.782 -5.172 1.00 0.00 H new ATOM 0 HG12 ILE A 37 12.420 -5.578 -3.233 1.00 0.00 H new ATOM 0 HG13 ILE A 37 10.999 -6.161 -4.077 1.00 0.00 H new ATOM 0 HG21 ILE A 37 11.096 -8.096 -5.531 1.00 0.00 H new ATOM 0 HG22 ILE A 37 12.554 -9.114 -5.609 1.00 0.00 H new ATOM 0 HG23 ILE A 37 11.529 -9.138 -4.154 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.753 -6.426 -1.658 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.782 -8.015 -2.459 1.00 0.00 H new ATOM 0 HD13 ILE A 37 12.226 -7.423 -1.603 1.00 0.00 H new ATOM 582 N LEU A 38 15.510 -8.452 -5.293 1.00 0.00 N ATOM 583 CA LEU A 38 16.287 -9.312 -6.179 1.00 0.00 C ATOM 584 C LEU A 38 17.480 -9.934 -5.457 1.00 0.00 C ATOM 585 O LEU A 38 17.933 -11.020 -5.816 1.00 0.00 O ATOM 586 CB LEU A 38 16.770 -8.520 -7.396 1.00 0.00 C ATOM 587 CG LEU A 38 15.660 -7.933 -8.271 1.00 0.00 C ATOM 588 CD1 LEU A 38 16.254 -7.070 -9.374 1.00 0.00 C ATOM 589 CD2 LEU A 38 14.804 -9.042 -8.866 1.00 0.00 C ATOM 0 H LEU A 38 15.660 -7.453 -5.437 1.00 0.00 H new ATOM 0 HA LEU A 38 15.635 -10.121 -6.508 1.00 0.00 H new ATOM 0 HB2 LEU A 38 17.408 -7.706 -7.051 1.00 0.00 H new ATOM 0 HB3 LEU A 38 17.390 -9.172 -8.011 1.00 0.00 H new ATOM 0 HG LEU A 38 15.024 -7.307 -7.645 1.00 0.00 H new ATOM 0 HD11 LEU A 38 15.452 -6.660 -9.987 1.00 0.00 H new ATOM 0 HD12 LEU A 38 16.824 -6.254 -8.930 1.00 0.00 H new ATOM 0 HD13 LEU A 38 16.912 -7.677 -9.996 1.00 0.00 H new ATOM 0 HD21 LEU A 38 14.020 -8.605 -9.485 1.00 0.00 H new ATOM 0 HD22 LEU A 38 15.427 -9.695 -9.477 1.00 0.00 H new ATOM 0 HD23 LEU A 38 14.350 -9.622 -8.063 1.00 0.00 H new ATOM 601 N PHE A 39 17.988 -9.240 -4.443 1.00 0.00 N ATOM 602 CA PHE A 39 19.139 -9.729 -3.689 1.00 0.00 C ATOM 603 C PHE A 39 18.731 -10.664 -2.551 1.00 0.00 C ATOM 604 O PHE A 39 19.547 -11.450 -2.069 1.00 0.00 O ATOM 605 CB PHE A 39 19.943 -8.554 -3.133 1.00 0.00 C ATOM 606 CG PHE A 39 20.935 -7.986 -4.109 1.00 0.00 C ATOM 607 CD1 PHE A 39 20.508 -7.345 -5.261 1.00 0.00 C ATOM 608 CD2 PHE A 39 22.296 -8.097 -3.874 1.00 0.00 C ATOM 609 CE1 PHE A 39 21.420 -6.824 -6.160 1.00 0.00 C ATOM 610 CE2 PHE A 39 23.213 -7.578 -4.768 1.00 0.00 C ATOM 611 CZ PHE A 39 22.774 -6.941 -5.912 1.00 0.00 C ATOM 0 H PHE A 39 17.624 -8.342 -4.125 1.00 0.00 H new ATOM 0 HA PHE A 39 19.757 -10.303 -4.380 1.00 0.00 H new ATOM 0 HB2 PHE A 39 19.255 -7.766 -2.828 1.00 0.00 H new ATOM 0 HB3 PHE A 39 20.473 -8.879 -2.237 1.00 0.00 H new ATOM 0 HD1 PHE A 39 19.450 -7.251 -5.459 1.00 0.00 H new ATOM 0 HD2 PHE A 39 22.644 -8.595 -2.981 1.00 0.00 H new ATOM 0 HE1 PHE A 39 21.075 -6.327 -7.054 1.00 0.00 H new ATOM 0 HE2 PHE A 39 24.271 -7.670 -4.572 1.00 0.00 H new ATOM 0 HZ PHE A 39 23.489 -6.535 -6.612 1.00 0.00 H new ATOM 621 N ASN A 40 17.474 -10.583 -2.120 1.00 0.00 N ATOM 622 CA ASN A 40 16.995 -11.432 -1.030 1.00 0.00 C ATOM 623 C ASN A 40 15.812 -12.294 -1.465 1.00 0.00 C ATOM 624 O ASN A 40 15.911 -13.520 -1.502 1.00 0.00 O ATOM 625 CB ASN A 40 16.598 -10.576 0.176 1.00 0.00 C ATOM 626 CG ASN A 40 17.787 -9.873 0.803 1.00 0.00 C ATOM 627 OD1 ASN A 40 18.092 -8.676 0.317 1.00 0.00 O flip ATOM 628 ND2 ASN A 40 18.426 -10.402 1.714 1.00 0.00 N flip ATOM 0 H ASN A 40 16.775 -9.946 -2.503 1.00 0.00 H new ATOM 0 HA ASN A 40 17.812 -12.097 -0.749 1.00 0.00 H new ATOM 0 HB2 ASN A 40 15.863 -9.834 -0.135 1.00 0.00 H new ATOM 0 HB3 ASN A 40 16.117 -11.207 0.923 1.00 0.00 H new ATOM 0 HD21 ASN A 40 18.157 -11.324 2.057 1.00 0.00 H new ATOM 0 HD22 ASN A 40 19.224 -9.918 2.125 1.00 0.00 H new ATOM 635 N GLY A 41 14.696 -11.650 -1.793 1.00 0.00 N ATOM 636 CA GLY A 41 13.516 -12.385 -2.212 1.00 0.00 C ATOM 637 C GLY A 41 12.360 -11.476 -2.576 1.00 0.00 C ATOM 638 O GLY A 41 12.445 -10.261 -2.412 1.00 0.00 O ATOM 0 H GLY A 41 14.588 -10.636 -1.776 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.767 -13.008 -3.070 1.00 0.00 H new ATOM 0 HA3 GLY A 41 13.207 -13.056 -1.410 1.00 0.00 H new ATOM 642 N GLN A 42 11.274 -12.068 -3.065 1.00 0.00 N ATOM 643 CA GLN A 42 10.094 -11.304 -3.457 1.00 0.00 C ATOM 644 C GLN A 42 9.585 -10.448 -2.301 1.00 0.00 C ATOM 645 O GLN A 42 8.838 -9.490 -2.509 1.00 0.00 O ATOM 646 CB GLN A 42 8.987 -12.248 -3.931 1.00 0.00 C ATOM 647 CG GLN A 42 7.797 -11.535 -4.553 1.00 0.00 C ATOM 648 CD GLN A 42 8.164 -10.780 -5.815 1.00 0.00 C ATOM 649 OE1 GLN A 42 8.533 -9.606 -5.767 1.00 0.00 O ATOM 650 NE2 GLN A 42 8.064 -11.452 -6.956 1.00 0.00 N ATOM 0 H GLN A 42 11.187 -13.075 -3.199 1.00 0.00 H new ATOM 0 HA GLN A 42 10.378 -10.642 -4.275 1.00 0.00 H new ATOM 0 HB2 GLN A 42 9.403 -12.944 -4.659 1.00 0.00 H new ATOM 0 HB3 GLN A 42 8.641 -12.841 -3.085 1.00 0.00 H new ATOM 0 HG2 GLN A 42 7.021 -12.265 -4.783 1.00 0.00 H new ATOM 0 HG3 GLN A 42 7.375 -10.839 -3.828 1.00 0.00 H new ATOM 0 HE21 GLN A 42 7.754 -12.424 -6.950 1.00 0.00 H new ATOM 0 HE22 GLN A 42 8.297 -10.996 -7.838 1.00 0.00 H new ATOM 659 N ASP A 43 9.995 -10.795 -1.083 1.00 0.00 N ATOM 660 CA ASP A 43 9.575 -10.054 0.100 1.00 0.00 C ATOM 661 C ASP A 43 10.442 -10.406 1.308 1.00 0.00 C ATOM 662 O ASP A 43 10.882 -9.520 2.042 1.00 0.00 O ATOM 663 CB ASP A 43 8.104 -10.339 0.410 1.00 0.00 C ATOM 664 CG ASP A 43 7.834 -11.811 0.649 1.00 0.00 C ATOM 665 OD1 ASP A 43 7.598 -12.540 -0.337 1.00 0.00 O ATOM 666 OD2 ASP A 43 7.857 -12.236 1.824 1.00 0.00 O ATOM 0 H ASP A 43 10.615 -11.582 -0.892 1.00 0.00 H new ATOM 0 HA ASP A 43 9.697 -8.991 -0.109 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.805 -9.771 1.291 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.488 -9.990 -0.418 1.00 0.00 H new ATOM 671 N SER A 44 10.684 -11.702 1.502 1.00 0.00 N ATOM 672 CA SER A 44 11.494 -12.181 2.617 1.00 0.00 C ATOM 673 C SER A 44 11.054 -11.546 3.934 1.00 0.00 C ATOM 674 O SER A 44 9.930 -11.060 4.055 1.00 0.00 O ATOM 675 CB SER A 44 12.969 -11.891 2.355 1.00 0.00 C ATOM 676 OG SER A 44 13.263 -10.515 2.530 1.00 0.00 O ATOM 0 H SER A 44 10.327 -12.441 0.896 1.00 0.00 H new ATOM 0 HA SER A 44 11.352 -13.258 2.702 1.00 0.00 H new ATOM 0 HB2 SER A 44 13.584 -12.485 3.031 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.227 -12.194 1.340 1.00 0.00 H new ATOM 0 HG SER A 44 12.430 -10.017 2.664 1.00 0.00 H new ATOM 682 N GLU A 45 11.944 -11.561 4.924 1.00 0.00 N ATOM 683 CA GLU A 45 11.642 -10.987 6.230 1.00 0.00 C ATOM 684 C GLU A 45 12.638 -9.889 6.589 1.00 0.00 C ATOM 685 O GLU A 45 12.522 -9.253 7.636 1.00 0.00 O ATOM 686 CB GLU A 45 11.658 -12.074 7.307 1.00 0.00 C ATOM 687 CG GLU A 45 10.647 -13.184 7.069 1.00 0.00 C ATOM 688 CD GLU A 45 10.645 -14.214 8.182 1.00 0.00 C ATOM 689 OE1 GLU A 45 11.493 -15.131 8.143 1.00 0.00 O ATOM 690 OE2 GLU A 45 9.797 -14.104 9.091 1.00 0.00 O ATOM 0 H GLU A 45 12.878 -11.964 4.845 1.00 0.00 H new ATOM 0 HA GLU A 45 10.646 -10.547 6.180 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.656 -12.508 7.358 1.00 0.00 H new ATOM 0 HB3 GLU A 45 11.460 -11.616 8.276 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.651 -12.751 6.977 1.00 0.00 H new ATOM 0 HG3 GLU A 45 10.869 -13.677 6.122 1.00 0.00 H new ATOM 697 N LYS A 46 13.615 -9.671 5.714 1.00 0.00 N ATOM 698 CA LYS A 46 14.630 -8.648 5.945 1.00 0.00 C ATOM 699 C LYS A 46 14.374 -7.420 5.078 1.00 0.00 C ATOM 700 O LYS A 46 15.143 -6.459 5.106 1.00 0.00 O ATOM 701 CB LYS A 46 16.027 -9.199 5.663 1.00 0.00 C ATOM 702 CG LYS A 46 16.473 -10.258 6.658 1.00 0.00 C ATOM 703 CD LYS A 46 15.863 -11.612 6.346 1.00 0.00 C ATOM 704 CE LYS A 46 16.217 -12.638 7.408 1.00 0.00 C ATOM 705 NZ LYS A 46 15.585 -12.319 8.719 1.00 0.00 N ATOM 0 H LYS A 46 13.726 -10.187 4.841 1.00 0.00 H new ATOM 0 HA LYS A 46 14.571 -8.353 6.993 1.00 0.00 H new ATOM 0 HB2 LYS A 46 16.046 -9.624 4.659 1.00 0.00 H new ATOM 0 HB3 LYS A 46 16.742 -8.377 5.674 1.00 0.00 H new ATOM 0 HG2 LYS A 46 17.560 -10.336 6.644 1.00 0.00 H new ATOM 0 HG3 LYS A 46 16.189 -9.954 7.665 1.00 0.00 H new ATOM 0 HD2 LYS A 46 14.779 -11.517 6.277 1.00 0.00 H new ATOM 0 HD3 LYS A 46 16.216 -11.956 5.374 1.00 0.00 H new ATOM 0 HE2 LYS A 46 15.895 -13.626 7.080 1.00 0.00 H new ATOM 0 HE3 LYS A 46 17.300 -12.679 7.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 15.633 -13.152 9.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 16.090 -11.526 9.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 14.590 -12.055 8.570 1.00 0.00 H new ATOM 719 N CYS A 47 13.288 -7.458 4.312 1.00 0.00 N ATOM 720 CA CYS A 47 12.932 -6.349 3.435 1.00 0.00 C ATOM 721 C CYS A 47 11.631 -5.691 3.886 1.00 0.00 C ATOM 722 O CYS A 47 11.316 -4.572 3.478 1.00 0.00 O ATOM 723 CB CYS A 47 12.796 -6.841 1.993 1.00 0.00 C ATOM 724 SG CYS A 47 12.409 -5.538 0.800 1.00 0.00 S ATOM 0 H CYS A 47 12.640 -8.245 4.281 1.00 0.00 H new ATOM 0 HA CYS A 47 13.728 -5.606 3.487 1.00 0.00 H new ATOM 0 HB2 CYS A 47 13.727 -7.325 1.697 1.00 0.00 H new ATOM 0 HB3 CYS A 47 12.015 -7.600 1.952 1.00 0.00 H new ATOM 0 HG CYS A 47 11.764 -4.580 1.397 1.00 0.00 H new ATOM 730 N LYS A 48 10.879 -6.393 4.729 1.00 0.00 N ATOM 731 CA LYS A 48 9.612 -5.879 5.236 1.00 0.00 C ATOM 732 C LYS A 48 9.824 -4.601 6.041 1.00 0.00 C ATOM 733 O LYS A 48 8.909 -3.791 6.192 1.00 0.00 O ATOM 734 CB LYS A 48 8.924 -6.931 6.107 1.00 0.00 C ATOM 735 CG LYS A 48 8.684 -8.251 5.390 1.00 0.00 C ATOM 736 CD LYS A 48 8.095 -9.301 6.322 1.00 0.00 C ATOM 737 CE LYS A 48 6.650 -8.990 6.689 1.00 0.00 C ATOM 738 NZ LYS A 48 6.553 -7.958 7.760 1.00 0.00 N ATOM 0 H LYS A 48 11.126 -7.320 5.075 1.00 0.00 H new ATOM 0 HA LYS A 48 8.976 -5.648 4.381 1.00 0.00 H new ATOM 0 HB2 LYS A 48 9.533 -7.113 6.992 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.969 -6.536 6.453 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.009 -8.091 4.550 1.00 0.00 H new ATOM 0 HG3 LYS A 48 9.624 -8.617 4.978 1.00 0.00 H new ATOM 0 HD2 LYS A 48 8.145 -10.279 5.844 1.00 0.00 H new ATOM 0 HD3 LYS A 48 8.696 -9.358 7.230 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.118 -8.643 5.803 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.156 -9.903 7.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.918 -8.296 8.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.497 -7.781 8.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 6.176 -7.076 7.359 1.00 0.00 H new ATOM 752 N GLU A 49 11.038 -4.428 6.556 1.00 0.00 N ATOM 753 CA GLU A 49 11.376 -3.254 7.348 1.00 0.00 C ATOM 754 C GLU A 49 11.270 -1.979 6.517 1.00 0.00 C ATOM 755 O GLU A 49 10.682 -0.992 6.952 1.00 0.00 O ATOM 756 CB GLU A 49 12.790 -3.392 7.913 1.00 0.00 C ATOM 757 CG GLU A 49 12.894 -4.366 9.076 1.00 0.00 C ATOM 758 CD GLU A 49 12.542 -5.788 8.682 1.00 0.00 C ATOM 759 OE1 GLU A 49 13.453 -6.531 8.261 1.00 0.00 O ATOM 760 OE2 GLU A 49 11.354 -6.159 8.796 1.00 0.00 O ATOM 0 H GLU A 49 11.805 -5.090 6.437 1.00 0.00 H new ATOM 0 HA GLU A 49 10.664 -3.184 8.170 1.00 0.00 H new ATOM 0 HB2 GLU A 49 13.459 -3.719 7.117 1.00 0.00 H new ATOM 0 HB3 GLU A 49 13.138 -2.412 8.240 1.00 0.00 H new ATOM 0 HG2 GLU A 49 13.909 -4.344 9.473 1.00 0.00 H new ATOM 0 HG3 GLU A 49 12.231 -4.041 9.877 1.00 0.00 H new ATOM 767 N PHE A 50 11.841 -2.012 5.317 1.00 0.00 N ATOM 768 CA PHE A 50 11.818 -0.858 4.423 1.00 0.00 C ATOM 769 C PHE A 50 10.399 -0.556 3.946 1.00 0.00 C ATOM 770 O PHE A 50 10.047 0.602 3.718 1.00 0.00 O ATOM 771 CB PHE A 50 12.733 -1.101 3.222 1.00 0.00 C ATOM 772 CG PHE A 50 14.183 -1.238 3.591 1.00 0.00 C ATOM 773 CD1 PHE A 50 14.938 -0.121 3.913 1.00 0.00 C ATOM 774 CD2 PHE A 50 14.791 -2.483 3.616 1.00 0.00 C ATOM 775 CE1 PHE A 50 16.272 -0.243 4.254 1.00 0.00 C ATOM 776 CE2 PHE A 50 16.124 -2.612 3.956 1.00 0.00 C ATOM 777 CZ PHE A 50 16.866 -1.490 4.275 1.00 0.00 C ATOM 0 H PHE A 50 12.326 -2.826 4.940 1.00 0.00 H new ATOM 0 HA PHE A 50 12.180 0.006 4.981 1.00 0.00 H new ATOM 0 HB2 PHE A 50 12.410 -2.006 2.707 1.00 0.00 H new ATOM 0 HB3 PHE A 50 12.622 -0.276 2.518 1.00 0.00 H new ATOM 0 HD1 PHE A 50 14.479 0.856 3.897 1.00 0.00 H new ATOM 0 HD2 PHE A 50 14.216 -3.363 3.367 1.00 0.00 H new ATOM 0 HE1 PHE A 50 16.849 0.635 4.504 1.00 0.00 H new ATOM 0 HE2 PHE A 50 16.586 -3.588 3.973 1.00 0.00 H new ATOM 0 HZ PHE A 50 17.908 -1.588 4.540 1.00 0.00 H new ATOM 787 N ILE A 51 9.593 -1.601 3.792 1.00 0.00 N ATOM 788 CA ILE A 51 8.216 -1.446 3.337 1.00 0.00 C ATOM 789 C ILE A 51 7.371 -0.699 4.367 1.00 0.00 C ATOM 790 O ILE A 51 6.844 0.382 4.090 1.00 0.00 O ATOM 791 CB ILE A 51 7.564 -2.814 3.055 1.00 0.00 C ATOM 792 CG1 ILE A 51 8.431 -3.627 2.089 1.00 0.00 C ATOM 793 CG2 ILE A 51 6.162 -2.625 2.491 1.00 0.00 C ATOM 794 CD1 ILE A 51 7.938 -5.043 1.874 1.00 0.00 C ATOM 0 H ILE A 51 9.870 -2.565 3.976 1.00 0.00 H new ATOM 0 HA ILE A 51 8.253 -0.867 2.415 1.00 0.00 H new ATOM 0 HB ILE A 51 7.486 -3.365 3.992 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.467 -3.114 1.128 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.451 -3.661 2.471 1.00 0.00 H new ATOM 0 HG21 ILE A 51 5.714 -3.599 2.297 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.550 -2.081 3.211 1.00 0.00 H new ATOM 0 HG23 ILE A 51 6.217 -2.059 1.561 1.00 0.00 H new ATOM 0 HD11 ILE A 51 8.601 -5.558 1.179 1.00 0.00 H new ATOM 0 HD12 ILE A 51 7.928 -5.573 2.826 1.00 0.00 H new ATOM 0 HD13 ILE A 51 6.929 -5.018 1.462 1.00 0.00 H new ATOM 806 N GLU A 52 7.246 -1.284 5.557 1.00 0.00 N ATOM 807 CA GLU A 52 6.464 -0.683 6.634 1.00 0.00 C ATOM 808 C GLU A 52 6.990 0.705 6.982 1.00 0.00 C ATOM 809 O GLU A 52 6.213 1.631 7.221 1.00 0.00 O ATOM 810 CB GLU A 52 6.491 -1.579 7.874 1.00 0.00 C ATOM 811 CG GLU A 52 5.978 -2.987 7.619 1.00 0.00 C ATOM 812 CD GLU A 52 5.955 -3.838 8.874 1.00 0.00 C ATOM 813 OE1 GLU A 52 7.008 -4.414 9.221 1.00 0.00 O ATOM 814 OE2 GLU A 52 4.883 -3.929 9.510 1.00 0.00 O ATOM 0 H GLU A 52 7.678 -2.176 5.799 1.00 0.00 H new ATOM 0 HA GLU A 52 5.435 -0.584 6.289 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.513 -1.636 8.249 1.00 0.00 H new ATOM 0 HB3 GLU A 52 5.890 -1.119 8.658 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.972 -2.933 7.203 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.607 -3.468 6.870 1.00 0.00 H new ATOM 821 N LYS A 53 8.311 0.844 7.007 1.00 0.00 N ATOM 822 CA LYS A 53 8.937 2.123 7.323 1.00 0.00 C ATOM 823 C LYS A 53 8.554 3.168 6.283 1.00 0.00 C ATOM 824 O LYS A 53 8.284 4.321 6.615 1.00 0.00 O ATOM 825 CB LYS A 53 10.461 1.970 7.384 1.00 0.00 C ATOM 826 CG LYS A 53 11.182 3.175 7.972 1.00 0.00 C ATOM 827 CD LYS A 53 11.465 4.234 6.917 1.00 0.00 C ATOM 828 CE LYS A 53 12.267 5.392 7.487 1.00 0.00 C ATOM 829 NZ LYS A 53 13.599 4.955 7.990 1.00 0.00 N ATOM 0 H LYS A 53 8.968 0.088 6.813 1.00 0.00 H new ATOM 0 HA LYS A 53 8.581 2.453 8.299 1.00 0.00 H new ATOM 0 HB2 LYS A 53 10.704 1.089 7.978 1.00 0.00 H new ATOM 0 HB3 LYS A 53 10.838 1.790 6.377 1.00 0.00 H new ATOM 0 HG2 LYS A 53 10.577 3.608 8.768 1.00 0.00 H new ATOM 0 HG3 LYS A 53 12.120 2.852 8.424 1.00 0.00 H new ATOM 0 HD2 LYS A 53 12.012 3.785 6.088 1.00 0.00 H new ATOM 0 HD3 LYS A 53 10.524 4.607 6.513 1.00 0.00 H new ATOM 0 HE2 LYS A 53 12.402 6.153 6.718 1.00 0.00 H new ATOM 0 HE3 LYS A 53 11.707 5.856 8.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 14.206 5.787 8.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 13.481 4.454 8.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 14.040 4.319 7.296 1.00 0.00 H new ATOM 843 N TYR A 54 8.528 2.750 5.024 1.00 0.00 N ATOM 844 CA TYR A 54 8.176 3.639 3.924 1.00 0.00 C ATOM 845 C TYR A 54 6.768 4.198 4.106 1.00 0.00 C ATOM 846 O TYR A 54 6.579 5.410 4.214 1.00 0.00 O ATOM 847 CB TYR A 54 8.282 2.886 2.594 1.00 0.00 C ATOM 848 CG TYR A 54 7.630 3.594 1.427 1.00 0.00 C ATOM 849 CD1 TYR A 54 8.306 4.579 0.717 1.00 0.00 C ATOM 850 CD2 TYR A 54 6.338 3.272 1.032 1.00 0.00 C ATOM 851 CE1 TYR A 54 7.712 5.222 -0.353 1.00 0.00 C ATOM 852 CE2 TYR A 54 5.736 3.910 -0.034 1.00 0.00 C ATOM 853 CZ TYR A 54 6.426 4.884 -0.723 1.00 0.00 C ATOM 854 OH TYR A 54 5.831 5.520 -1.788 1.00 0.00 O ATOM 0 H TYR A 54 8.748 1.796 4.738 1.00 0.00 H new ATOM 0 HA TYR A 54 8.873 4.477 3.917 1.00 0.00 H new ATOM 0 HB2 TYR A 54 9.335 2.724 2.364 1.00 0.00 H new ATOM 0 HB3 TYR A 54 7.826 1.903 2.709 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.312 4.846 1.006 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.794 2.509 1.569 1.00 0.00 H new ATOM 0 HE1 TYR A 54 8.251 5.984 -0.896 1.00 0.00 H new ATOM 0 HE2 TYR A 54 4.730 3.647 -0.326 1.00 0.00 H new ATOM 0 HH TYR A 54 6.271 5.246 -2.620 1.00 0.00 H new ATOM 864 N LYS A 55 5.785 3.305 4.144 1.00 0.00 N ATOM 865 CA LYS A 55 4.388 3.704 4.303 1.00 0.00 C ATOM 866 C LYS A 55 4.206 4.651 5.488 1.00 0.00 C ATOM 867 O LYS A 55 3.728 5.776 5.330 1.00 0.00 O ATOM 868 CB LYS A 55 3.510 2.467 4.499 1.00 0.00 C ATOM 869 CG LYS A 55 3.601 1.463 3.361 1.00 0.00 C ATOM 870 CD LYS A 55 2.846 0.186 3.689 1.00 0.00 C ATOM 871 CE LYS A 55 2.979 -0.842 2.579 1.00 0.00 C ATOM 872 NZ LYS A 55 2.363 -0.371 1.307 1.00 0.00 N ATOM 0 H LYS A 55 5.928 2.298 4.067 1.00 0.00 H new ATOM 0 HA LYS A 55 4.089 4.231 3.397 1.00 0.00 H new ATOM 0 HB2 LYS A 55 3.795 1.975 5.429 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.473 2.783 4.610 1.00 0.00 H new ATOM 0 HG2 LYS A 55 3.195 1.904 2.451 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.647 1.229 3.163 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.226 -0.233 4.621 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.793 0.416 3.849 1.00 0.00 H new ATOM 0 HE2 LYS A 55 4.034 -1.061 2.412 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.505 -1.773 2.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.323 -1.158 0.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.400 -0.026 1.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.936 0.401 0.909 1.00 0.00 H new ATOM 886 N GLU A 56 4.606 4.190 6.668 1.00 0.00 N ATOM 887 CA GLU A 56 4.470 4.971 7.896 1.00 0.00 C ATOM 888 C GLU A 56 5.176 6.326 7.807 1.00 0.00 C ATOM 889 O GLU A 56 4.703 7.312 8.372 1.00 0.00 O ATOM 890 CB GLU A 56 5.023 4.178 9.081 1.00 0.00 C ATOM 891 CG GLU A 56 4.869 4.889 10.416 1.00 0.00 C ATOM 892 CD GLU A 56 5.391 4.065 11.578 1.00 0.00 C ATOM 893 OE1 GLU A 56 6.596 4.176 11.890 1.00 0.00 O ATOM 894 OE2 GLU A 56 4.596 3.309 12.174 1.00 0.00 O ATOM 0 H GLU A 56 5.031 3.272 6.802 1.00 0.00 H new ATOM 0 HA GLU A 56 3.407 5.165 8.039 1.00 0.00 H new ATOM 0 HB2 GLU A 56 4.515 3.215 9.131 1.00 0.00 H new ATOM 0 HB3 GLU A 56 6.079 3.973 8.908 1.00 0.00 H new ATOM 0 HG2 GLU A 56 5.401 5.840 10.381 1.00 0.00 H new ATOM 0 HG3 GLU A 56 3.817 5.119 10.582 1.00 0.00 H new ATOM 901 N CYS A 57 6.301 6.373 7.103 1.00 0.00 N ATOM 902 CA CYS A 57 7.066 7.610 6.977 1.00 0.00 C ATOM 903 C CYS A 57 6.549 8.498 5.846 1.00 0.00 C ATOM 904 O CYS A 57 6.890 9.680 5.778 1.00 0.00 O ATOM 905 CB CYS A 57 8.545 7.295 6.750 1.00 0.00 C ATOM 906 SG CYS A 57 9.603 8.756 6.625 1.00 0.00 S ATOM 0 H CYS A 57 6.703 5.574 6.613 1.00 0.00 H new ATOM 0 HA CYS A 57 6.944 8.159 7.910 1.00 0.00 H new ATOM 0 HB2 CYS A 57 8.902 6.671 7.569 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.644 6.709 5.836 1.00 0.00 H new ATOM 0 HG CYS A 57 8.899 9.767 6.211 1.00 0.00 H new ATOM 912 N MET A 58 5.726 7.939 4.964 1.00 0.00 N ATOM 913 CA MET A 58 5.203 8.707 3.836 1.00 0.00 C ATOM 914 C MET A 58 3.741 9.100 4.034 1.00 0.00 C ATOM 915 O MET A 58 3.211 9.921 3.286 1.00 0.00 O ATOM 916 CB MET A 58 5.362 7.912 2.541 1.00 0.00 C ATOM 917 CG MET A 58 6.811 7.633 2.177 1.00 0.00 C ATOM 918 SD MET A 58 7.752 9.137 1.854 1.00 0.00 S ATOM 919 CE MET A 58 6.936 9.738 0.378 1.00 0.00 C ATOM 0 H MET A 58 5.409 6.970 5.005 1.00 0.00 H new ATOM 0 HA MET A 58 5.782 9.628 3.773 1.00 0.00 H new ATOM 0 HB2 MET A 58 4.831 6.965 2.637 1.00 0.00 H new ATOM 0 HB3 MET A 58 4.890 8.461 1.726 1.00 0.00 H new ATOM 0 HG2 MET A 58 7.285 7.081 2.988 1.00 0.00 H new ATOM 0 HG3 MET A 58 6.843 6.993 1.295 1.00 0.00 H new ATOM 0 HE1 MET A 58 7.579 10.461 -0.124 1.00 0.00 H new ATOM 0 HE2 MET A 58 6.736 8.903 -0.293 1.00 0.00 H new ATOM 0 HE3 MET A 58 5.996 10.217 0.651 1.00 0.00 H new ATOM 929 N LYS A 59 3.093 8.519 5.037 1.00 0.00 N ATOM 930 CA LYS A 59 1.691 8.826 5.308 1.00 0.00 C ATOM 931 C LYS A 59 1.553 9.811 6.465 1.00 0.00 C ATOM 932 O LYS A 59 0.487 10.393 6.669 1.00 0.00 O ATOM 933 CB LYS A 59 0.916 7.547 5.609 1.00 0.00 C ATOM 934 CG LYS A 59 1.194 6.977 6.988 1.00 0.00 C ATOM 935 CD LYS A 59 1.189 5.457 6.975 1.00 0.00 C ATOM 936 CE LYS A 59 -0.174 4.900 6.594 1.00 0.00 C ATOM 937 NZ LYS A 59 -0.179 3.412 6.578 1.00 0.00 N ATOM 0 H LYS A 59 3.510 7.838 5.672 1.00 0.00 H new ATOM 0 HA LYS A 59 1.273 9.293 4.416 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -0.151 7.749 5.517 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.164 6.797 4.858 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.160 7.335 7.343 1.00 0.00 H new ATOM 0 HG3 LYS A 59 0.443 7.338 7.690 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.939 5.097 6.270 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.472 5.084 7.959 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -0.923 5.258 7.300 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -0.458 5.275 5.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -1.125 3.071 6.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.518 3.070 5.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.067 3.054 7.523 1.00 0.00 H new ATOM 951 N GLY A 60 2.635 9.992 7.219 1.00 0.00 N ATOM 952 CA GLY A 60 2.612 10.913 8.343 1.00 0.00 C ATOM 953 C GLY A 60 2.139 12.295 7.942 1.00 0.00 C ATOM 954 O GLY A 60 1.097 12.762 8.403 1.00 0.00 O ATOM 0 H GLY A 60 3.526 9.518 7.072 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.958 10.518 9.120 1.00 0.00 H new ATOM 0 HA3 GLY A 60 3.611 10.984 8.773 1.00 0.00 H new ATOM 958 N TYR A 61 2.910 12.948 7.079 1.00 0.00 N ATOM 959 CA TYR A 61 2.572 14.283 6.601 1.00 0.00 C ATOM 960 C TYR A 61 2.961 14.440 5.135 1.00 0.00 C ATOM 961 O TYR A 61 2.992 15.550 4.604 1.00 0.00 O ATOM 962 CB TYR A 61 3.271 15.346 7.449 1.00 0.00 C ATOM 963 CG TYR A 61 2.704 15.471 8.845 1.00 0.00 C ATOM 964 CD1 TYR A 61 1.556 16.217 9.082 1.00 0.00 C ATOM 965 CD2 TYR A 61 3.313 14.843 9.924 1.00 0.00 C ATOM 966 CE1 TYR A 61 1.031 16.334 10.355 1.00 0.00 C ATOM 967 CE2 TYR A 61 2.794 14.954 11.201 1.00 0.00 C ATOM 968 CZ TYR A 61 1.653 15.701 11.410 1.00 0.00 C ATOM 969 OH TYR A 61 1.132 15.815 12.679 1.00 0.00 O ATOM 0 H TYR A 61 3.777 12.572 6.695 1.00 0.00 H new ATOM 0 HA TYR A 61 1.494 14.417 6.691 1.00 0.00 H new ATOM 0 HB2 TYR A 61 4.332 15.106 7.516 1.00 0.00 H new ATOM 0 HB3 TYR A 61 3.193 16.310 6.946 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.066 16.714 8.258 1.00 0.00 H new ATOM 0 HD2 TYR A 61 4.207 14.258 9.763 1.00 0.00 H new ATOM 0 HE1 TYR A 61 0.138 16.918 10.522 1.00 0.00 H new ATOM 0 HE2 TYR A 61 3.279 14.459 12.029 1.00 0.00 H new ATOM 0 HH TYR A 61 1.688 15.309 13.308 1.00 0.00 H new ATOM 979 N GLY A 62 3.250 13.315 4.487 1.00 0.00 N ATOM 980 CA GLY A 62 3.637 13.341 3.090 1.00 0.00 C ATOM 981 C GLY A 62 2.537 12.854 2.167 1.00 0.00 C ATOM 982 O GLY A 62 1.419 13.368 2.197 1.00 0.00 O ATOM 0 H GLY A 62 3.223 12.386 4.906 1.00 0.00 H new ATOM 0 HA2 GLY A 62 3.914 14.358 2.813 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.523 12.721 2.951 1.00 0.00 H new ATOM 986 N PHE A 63 2.858 11.859 1.345 1.00 0.00 N ATOM 987 CA PHE A 63 1.900 11.301 0.399 1.00 0.00 C ATOM 988 C PHE A 63 2.085 9.795 0.263 1.00 0.00 C ATOM 989 O PHE A 63 3.209 9.310 0.130 1.00 0.00 O ATOM 990 CB PHE A 63 2.070 11.964 -0.967 1.00 0.00 C ATOM 991 CG PHE A 63 1.694 13.417 -0.988 1.00 0.00 C ATOM 992 CD1 PHE A 63 0.378 13.803 -1.177 1.00 0.00 C ATOM 993 CD2 PHE A 63 2.658 14.398 -0.819 1.00 0.00 C ATOM 994 CE1 PHE A 63 0.028 15.139 -1.200 1.00 0.00 C ATOM 995 CE2 PHE A 63 2.315 15.737 -0.840 1.00 0.00 C ATOM 996 CZ PHE A 63 0.998 16.108 -1.031 1.00 0.00 C ATOM 0 H PHE A 63 3.779 11.422 1.316 1.00 0.00 H new ATOM 0 HA PHE A 63 0.896 11.495 0.776 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.108 11.863 -1.283 1.00 0.00 H new ATOM 0 HB3 PHE A 63 1.462 11.431 -1.697 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -0.385 13.050 -1.308 1.00 0.00 H new ATOM 0 HD2 PHE A 63 3.689 14.113 -0.669 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -1.002 15.426 -1.350 1.00 0.00 H new ATOM 0 HE2 PHE A 63 3.076 16.492 -0.707 1.00 0.00 H new ATOM 0 HZ PHE A 63 0.727 17.153 -1.048 1.00 0.00 H new ATOM 1006 N GLU A 64 0.977 9.057 0.290 1.00 0.00 N ATOM 1007 CA GLU A 64 1.027 7.604 0.164 1.00 0.00 C ATOM 1008 C GLU A 64 -0.373 7.006 0.066 1.00 0.00 C ATOM 1009 O GLU A 64 -1.368 7.727 -0.001 1.00 0.00 O ATOM 1010 CB GLU A 64 1.770 6.994 1.354 1.00 0.00 C ATOM 1011 CG GLU A 64 2.961 6.139 0.951 1.00 0.00 C ATOM 1012 CD GLU A 64 2.554 4.859 0.246 1.00 0.00 C ATOM 1013 OE1 GLU A 64 2.316 4.907 -0.978 1.00 0.00 O ATOM 1014 OE2 GLU A 64 2.476 3.809 0.919 1.00 0.00 O ATOM 0 H GLU A 64 0.038 9.440 0.398 1.00 0.00 H new ATOM 0 HA GLU A 64 1.563 7.368 -0.755 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.113 7.796 2.008 1.00 0.00 H new ATOM 0 HB3 GLU A 64 1.075 6.386 1.933 1.00 0.00 H new ATOM 0 HG2 GLU A 64 3.613 6.718 0.296 1.00 0.00 H new ATOM 0 HG3 GLU A 64 3.541 5.890 1.840 1.00 0.00 H new ATOM 1021 N VAL A 65 -0.430 5.679 0.058 1.00 0.00 N ATOM 1022 CA VAL A 65 -1.691 4.953 -0.034 1.00 0.00 C ATOM 1023 C VAL A 65 -2.628 5.311 1.124 1.00 0.00 C ATOM 1024 O VAL A 65 -2.189 5.859 2.135 1.00 0.00 O ATOM 1025 CB VAL A 65 -1.441 3.434 -0.032 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -0.691 3.015 -1.287 1.00 0.00 C ATOM 1027 CG2 VAL A 65 -0.675 3.031 1.215 1.00 0.00 C ATOM 0 H VAL A 65 0.393 5.079 0.115 1.00 0.00 H new ATOM 0 HA VAL A 65 -2.166 5.244 -0.971 1.00 0.00 H new ATOM 0 HB VAL A 65 -2.403 2.921 -0.026 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -0.523 1.938 -1.268 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -1.280 3.275 -2.167 1.00 0.00 H new ATOM 0 HG13 VAL A 65 0.268 3.531 -1.327 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -0.504 1.955 1.205 1.00 0.00 H new ATOM 0 HG22 VAL A 65 0.283 3.550 1.237 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -1.253 3.298 2.099 1.00 0.00 H new