USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=16 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 174:sc= 0.455 USER MOD Set 1.2: A 40 ASN : amide:sc= 0.358 K(o=0.81,f=1.5) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 23:sc= 0.733 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot -128:sc= -1.24! USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= -0.0407 (180deg=-0.391) USER MOD Single : A 30 LYS NZ :NH3+ -166:sc= -0.0243 (180deg=-0.243) USER MOD Single : A 35 THR OG1 : rot 76:sc= 0.378 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot -150:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 CYS SG : rot 180:sc= 0.0141 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 164:sc= -0.0239 (180deg=-0.265) USER MOD Single : A 54 TYR OH : rot -101:sc= -1.21 USER MOD Single : A 55 LYS NZ :NH3+ -166:sc= -0.0808 (180deg=-0.442) USER MOD Single : A 57 CYS SG : rot -26:sc= 0.247 USER MOD Single : A 58 MET CE :methyl -154:sc= -0.305 (180deg=-1.97!) USER MOD Single : A 59 LYS NZ :NH3+ -157:sc= -3.62! (180deg=-4.44!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N PRO A 20 -2.720 3.412 -2.815 1.00 0.00 N ATOM 301 CA PRO A 20 -3.642 3.901 -3.827 1.00 0.00 C ATOM 302 C PRO A 20 -2.973 4.053 -5.191 1.00 0.00 C ATOM 303 O PRO A 20 -3.365 3.407 -6.163 1.00 0.00 O ATOM 304 CB PRO A 20 -4.053 5.264 -3.271 1.00 0.00 C ATOM 305 CG PRO A 20 -2.908 5.719 -2.413 1.00 0.00 C ATOM 306 CD PRO A 20 -2.009 4.525 -2.171 1.00 0.00 C ATOM 0 HA PRO A 20 -4.476 3.221 -4.000 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.244 5.973 -4.076 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -4.971 5.188 -2.689 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -2.356 6.519 -2.906 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -3.274 6.119 -1.468 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -1.021 4.674 -2.607 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.864 4.344 -1.106 1.00 0.00 H new ATOM 314 N LYS A 21 -1.959 4.911 -5.248 1.00 0.00 N ATOM 315 CA LYS A 21 -1.220 5.160 -6.481 1.00 0.00 C ATOM 316 C LYS A 21 0.011 6.028 -6.205 1.00 0.00 C ATOM 317 O LYS A 21 0.179 7.087 -6.811 1.00 0.00 O ATOM 318 CB LYS A 21 -2.127 5.845 -7.506 1.00 0.00 C ATOM 319 CG LYS A 21 -2.836 7.071 -6.958 1.00 0.00 C ATOM 320 CD LYS A 21 -3.859 7.616 -7.942 1.00 0.00 C ATOM 321 CE LYS A 21 -4.569 8.839 -7.385 1.00 0.00 C ATOM 322 NZ LYS A 21 -5.619 9.343 -8.312 1.00 0.00 N ATOM 0 H LYS A 21 -1.628 5.450 -4.447 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.885 4.204 -6.884 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.531 6.135 -8.371 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.871 5.130 -7.857 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.332 6.816 -6.021 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.102 7.844 -6.730 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.363 7.876 -8.877 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.591 6.842 -8.173 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.022 8.590 -6.425 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.840 9.628 -7.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.079 10.177 -7.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.184 9.605 -9.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.329 8.599 -8.470 1.00 0.00 H new ATOM 336 N PRO A 22 0.895 5.590 -5.283 1.00 0.00 N ATOM 337 CA PRO A 22 2.102 6.339 -4.926 1.00 0.00 C ATOM 338 C PRO A 22 3.160 6.291 -6.022 1.00 0.00 C ATOM 339 O PRO A 22 3.842 5.280 -6.194 1.00 0.00 O ATOM 340 CB PRO A 22 2.620 5.635 -3.660 1.00 0.00 C ATOM 341 CG PRO A 22 1.553 4.664 -3.267 1.00 0.00 C ATOM 342 CD PRO A 22 0.800 4.338 -4.522 1.00 0.00 C ATOM 0 HA PRO A 22 1.883 7.397 -4.778 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.562 5.123 -3.855 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.808 6.354 -2.862 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.987 3.765 -2.829 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.891 5.096 -2.517 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.248 3.502 -5.059 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.235 4.066 -4.315 1.00 0.00 H new ATOM 350 N CYS A 23 3.292 7.388 -6.761 1.00 0.00 N ATOM 351 CA CYS A 23 4.272 7.467 -7.842 1.00 0.00 C ATOM 352 C CYS A 23 4.695 8.908 -8.105 1.00 0.00 C ATOM 353 O CYS A 23 5.329 9.203 -9.120 1.00 0.00 O ATOM 354 CB CYS A 23 3.710 6.844 -9.119 1.00 0.00 C ATOM 355 SG CYS A 23 3.778 5.037 -9.144 1.00 0.00 S ATOM 0 H CYS A 23 2.735 8.233 -6.633 1.00 0.00 H new ATOM 0 HA CYS A 23 5.154 6.907 -7.531 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.674 7.161 -9.241 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.264 7.231 -9.974 1.00 0.00 H new ATOM 0 HG CYS A 23 3.827 4.588 -7.925 1.00 0.00 H new ATOM 361 N CYS A 24 4.346 9.802 -7.187 1.00 0.00 N ATOM 362 CA CYS A 24 4.699 11.209 -7.319 1.00 0.00 C ATOM 363 C CYS A 24 5.560 11.662 -6.144 1.00 0.00 C ATOM 364 O CYS A 24 5.829 12.852 -5.980 1.00 0.00 O ATOM 365 CB CYS A 24 3.438 12.070 -7.411 1.00 0.00 C ATOM 366 SG CYS A 24 2.399 11.705 -8.844 1.00 0.00 S ATOM 0 H CYS A 24 3.819 9.577 -6.343 1.00 0.00 H new ATOM 0 HA CYS A 24 5.275 11.331 -8.237 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.849 11.932 -6.504 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.729 13.120 -7.445 1.00 0.00 H new ATOM 0 HG CYS A 24 1.357 12.482 -8.833 1.00 0.00 H new ATOM 372 N VAL A 25 5.990 10.701 -5.331 1.00 0.00 N ATOM 373 CA VAL A 25 6.826 10.991 -4.172 1.00 0.00 C ATOM 374 C VAL A 25 7.865 9.891 -3.961 1.00 0.00 C ATOM 375 O VAL A 25 8.907 10.117 -3.345 1.00 0.00 O ATOM 376 CB VAL A 25 5.981 11.144 -2.889 1.00 0.00 C ATOM 377 CG1 VAL A 25 5.289 9.834 -2.541 1.00 0.00 C ATOM 378 CG2 VAL A 25 6.845 11.620 -1.732 1.00 0.00 C ATOM 0 H VAL A 25 5.772 9.712 -5.455 1.00 0.00 H new ATOM 0 HA VAL A 25 7.333 11.935 -4.373 1.00 0.00 H new ATOM 0 HB VAL A 25 5.213 11.895 -3.073 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.699 9.964 -1.634 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.634 9.540 -3.361 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.038 9.059 -2.379 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.231 11.722 -0.837 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.638 10.895 -1.548 1.00 0.00 H new ATOM 0 HG23 VAL A 25 7.286 12.585 -1.981 1.00 0.00 H new ATOM 388 N CYS A 26 7.575 8.702 -4.482 1.00 0.00 N ATOM 389 CA CYS A 26 8.481 7.565 -4.345 1.00 0.00 C ATOM 390 C CYS A 26 9.569 7.594 -5.413 1.00 0.00 C ATOM 391 O CYS A 26 9.314 7.939 -6.568 1.00 0.00 O ATOM 392 CB CYS A 26 7.705 6.250 -4.433 1.00 0.00 C ATOM 393 SG CYS A 26 6.904 5.967 -6.029 1.00 0.00 S ATOM 0 H CYS A 26 6.721 8.501 -5.002 1.00 0.00 H new ATOM 0 HA CYS A 26 8.957 7.636 -3.367 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.387 5.424 -4.230 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.946 6.236 -3.651 1.00 0.00 H new ATOM 0 HG CYS A 26 5.650 5.679 -5.840 1.00 0.00 H new ATOM 399 N LYS A 27 10.784 7.223 -5.016 1.00 0.00 N ATOM 400 CA LYS A 27 11.921 7.195 -5.930 1.00 0.00 C ATOM 401 C LYS A 27 13.136 6.522 -5.281 1.00 0.00 C ATOM 402 O LYS A 27 13.704 5.591 -5.853 1.00 0.00 O ATOM 403 CB LYS A 27 12.275 8.613 -6.399 1.00 0.00 C ATOM 404 CG LYS A 27 13.461 8.668 -7.351 1.00 0.00 C ATOM 405 CD LYS A 27 13.153 7.976 -8.670 1.00 0.00 C ATOM 406 CE LYS A 27 14.306 8.108 -9.651 1.00 0.00 C ATOM 407 NZ LYS A 27 14.639 9.533 -9.927 1.00 0.00 N ATOM 0 H LYS A 27 11.006 6.936 -4.063 1.00 0.00 H new ATOM 0 HA LYS A 27 11.636 6.605 -6.801 1.00 0.00 H new ATOM 0 HB2 LYS A 27 11.406 9.050 -6.891 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.492 9.230 -5.527 1.00 0.00 H new ATOM 0 HG2 LYS A 27 13.729 9.708 -7.539 1.00 0.00 H new ATOM 0 HG3 LYS A 27 14.325 8.195 -6.884 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.947 6.921 -8.489 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.252 8.407 -9.106 1.00 0.00 H new ATOM 0 HE2 LYS A 27 15.184 7.601 -9.250 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.048 7.608 -10.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.241 9.591 -10.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.763 10.069 -10.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 15.146 9.935 -9.113 1.00 0.00 H new ATOM 421 N PRO A 28 13.562 6.976 -4.080 1.00 0.00 N ATOM 422 CA PRO A 28 14.713 6.390 -3.388 1.00 0.00 C ATOM 423 C PRO A 28 14.384 5.047 -2.739 1.00 0.00 C ATOM 424 O PRO A 28 15.062 4.047 -2.974 1.00 0.00 O ATOM 425 CB PRO A 28 15.052 7.431 -2.323 1.00 0.00 C ATOM 426 CG PRO A 28 13.757 8.103 -2.023 1.00 0.00 C ATOM 427 CD PRO A 28 12.962 8.084 -3.302 1.00 0.00 C ATOM 0 HA PRO A 28 15.534 6.177 -4.073 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.471 6.963 -1.432 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.792 8.143 -2.687 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.225 7.582 -1.227 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.920 9.125 -1.682 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.903 7.910 -3.111 1.00 0.00 H new ATOM 0 HD3 PRO A 28 13.039 9.032 -3.834 1.00 0.00 H new ATOM 435 N GLU A 29 13.334 5.036 -1.921 1.00 0.00 N ATOM 436 CA GLU A 29 12.914 3.824 -1.225 1.00 0.00 C ATOM 437 C GLU A 29 12.474 2.746 -2.211 1.00 0.00 C ATOM 438 O GLU A 29 12.611 1.553 -1.939 1.00 0.00 O ATOM 439 CB GLU A 29 11.775 4.141 -0.255 1.00 0.00 C ATOM 440 CG GLU A 29 11.350 2.955 0.597 1.00 0.00 C ATOM 441 CD GLU A 29 12.479 2.423 1.458 1.00 0.00 C ATOM 442 OE1 GLU A 29 13.226 1.542 0.981 1.00 0.00 O ATOM 443 OE2 GLU A 29 12.615 2.884 2.610 1.00 0.00 O ATOM 0 H GLU A 29 12.758 5.855 -1.724 1.00 0.00 H new ATOM 0 HA GLU A 29 13.768 3.444 -0.665 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.084 4.956 0.400 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.915 4.496 -0.822 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.518 3.251 1.237 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.986 2.158 -0.051 1.00 0.00 H new ATOM 450 N LYS A 30 11.946 3.172 -3.352 1.00 0.00 N ATOM 451 CA LYS A 30 11.488 2.239 -4.375 1.00 0.00 C ATOM 452 C LYS A 30 12.658 1.449 -4.954 1.00 0.00 C ATOM 453 O LYS A 30 12.578 0.231 -5.118 1.00 0.00 O ATOM 454 CB LYS A 30 10.759 2.991 -5.492 1.00 0.00 C ATOM 455 CG LYS A 30 10.263 2.092 -6.615 1.00 0.00 C ATOM 456 CD LYS A 30 9.258 1.067 -6.113 1.00 0.00 C ATOM 457 CE LYS A 30 8.740 0.194 -7.244 1.00 0.00 C ATOM 458 NZ LYS A 30 8.034 0.993 -8.284 1.00 0.00 N ATOM 0 H LYS A 30 11.824 4.156 -3.592 1.00 0.00 H new ATOM 0 HA LYS A 30 10.796 1.538 -3.909 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.910 3.524 -5.064 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.430 3.742 -5.910 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.803 2.702 -7.393 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.110 1.579 -7.071 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.725 0.440 -5.353 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.423 1.579 -5.635 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.573 -0.341 -7.700 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.061 -0.558 -6.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.497 0.356 -8.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.382 1.661 -7.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.730 1.521 -8.848 1.00 0.00 H new ATOM 472 N GLU A 31 13.745 2.151 -5.260 1.00 0.00 N ATOM 473 CA GLU A 31 14.932 1.519 -5.822 1.00 0.00 C ATOM 474 C GLU A 31 15.608 0.611 -4.798 1.00 0.00 C ATOM 475 O GLU A 31 16.030 -0.499 -5.123 1.00 0.00 O ATOM 476 CB GLU A 31 15.917 2.583 -6.309 1.00 0.00 C ATOM 477 CG GLU A 31 15.390 3.408 -7.472 1.00 0.00 C ATOM 478 CD GLU A 31 16.350 4.504 -7.893 1.00 0.00 C ATOM 479 OE1 GLU A 31 17.294 4.206 -8.655 1.00 0.00 O ATOM 480 OE2 GLU A 31 16.156 5.660 -7.462 1.00 0.00 O ATOM 0 H GLU A 31 13.827 3.159 -5.128 1.00 0.00 H new ATOM 0 HA GLU A 31 14.620 0.907 -6.668 1.00 0.00 H new ATOM 0 HB2 GLU A 31 16.159 3.249 -5.481 1.00 0.00 H new ATOM 0 HB3 GLU A 31 16.846 2.097 -6.609 1.00 0.00 H new ATOM 0 HG2 GLU A 31 15.199 2.752 -8.321 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.435 3.854 -7.193 1.00 0.00 H new ATOM 487 N GLU A 32 15.708 1.089 -3.561 1.00 0.00 N ATOM 488 CA GLU A 32 16.333 0.317 -2.492 1.00 0.00 C ATOM 489 C GLU A 32 15.540 -0.955 -2.199 1.00 0.00 C ATOM 490 O GLU A 32 16.118 -2.020 -1.976 1.00 0.00 O ATOM 491 CB GLU A 32 16.452 1.164 -1.222 1.00 0.00 C ATOM 492 CG GLU A 32 17.366 2.370 -1.378 1.00 0.00 C ATOM 493 CD GLU A 32 17.449 3.205 -0.116 1.00 0.00 C ATOM 494 OE1 GLU A 32 18.273 2.874 0.763 1.00 0.00 O ATOM 495 OE2 GLU A 32 16.690 4.191 -0.005 1.00 0.00 O ATOM 0 H GLU A 32 15.365 2.006 -3.274 1.00 0.00 H new ATOM 0 HA GLU A 32 17.331 0.031 -2.823 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.459 1.506 -0.929 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.825 0.538 -0.411 1.00 0.00 H new ATOM 0 HG2 GLU A 32 18.365 2.031 -1.651 1.00 0.00 H new ATOM 0 HG3 GLU A 32 17.005 2.991 -2.197 1.00 0.00 H new ATOM 502 N ARG A 33 14.216 -0.838 -2.206 1.00 0.00 N ATOM 503 CA ARG A 33 13.346 -1.979 -1.940 1.00 0.00 C ATOM 504 C ARG A 33 13.465 -3.022 -3.047 1.00 0.00 C ATOM 505 O ARG A 33 13.537 -4.222 -2.777 1.00 0.00 O ATOM 506 CB ARG A 33 11.892 -1.521 -1.806 1.00 0.00 C ATOM 507 CG ARG A 33 10.938 -2.633 -1.400 1.00 0.00 C ATOM 508 CD ARG A 33 9.508 -2.130 -1.292 1.00 0.00 C ATOM 509 NE ARG A 33 8.997 -1.650 -2.574 1.00 0.00 N ATOM 510 CZ ARG A 33 7.769 -1.170 -2.746 1.00 0.00 C ATOM 511 NH1 ARG A 33 6.929 -1.101 -1.722 1.00 0.00 N ATOM 512 NH2 ARG A 33 7.379 -0.755 -3.944 1.00 0.00 N ATOM 0 H ARG A 33 13.722 0.035 -2.393 1.00 0.00 H new ATOM 0 HA ARG A 33 13.662 -2.434 -1.001 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.839 -0.721 -1.068 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.563 -1.101 -2.756 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.986 -3.440 -2.131 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.251 -3.051 -0.443 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.868 -2.933 -0.925 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.462 -1.325 -0.559 1.00 0.00 H new ATOM 0 HE ARG A 33 9.617 -1.685 -3.383 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.224 -1.417 -0.798 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.988 -0.732 -1.858 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.021 -0.804 -4.735 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.437 -0.387 -4.074 1.00 0.00 H new ATOM 526 N ASP A 34 13.485 -2.557 -4.293 1.00 0.00 N ATOM 527 CA ASP A 34 13.598 -3.450 -5.441 1.00 0.00 C ATOM 528 C ASP A 34 14.892 -4.255 -5.375 1.00 0.00 C ATOM 529 O ASP A 34 14.890 -5.470 -5.575 1.00 0.00 O ATOM 530 CB ASP A 34 13.544 -2.652 -6.744 1.00 0.00 C ATOM 531 CG ASP A 34 13.528 -3.545 -7.969 1.00 0.00 C ATOM 532 OD1 ASP A 34 14.620 -3.920 -8.445 1.00 0.00 O ATOM 533 OD2 ASP A 34 12.423 -3.869 -8.453 1.00 0.00 O ATOM 0 H ASP A 34 13.424 -1.567 -4.533 1.00 0.00 H new ATOM 0 HA ASP A 34 12.757 -4.143 -5.416 1.00 0.00 H new ATOM 0 HB2 ASP A 34 12.654 -2.023 -6.745 1.00 0.00 H new ATOM 0 HB3 ASP A 34 14.405 -1.986 -6.795 1.00 0.00 H new ATOM 538 N THR A 35 15.995 -3.568 -5.092 1.00 0.00 N ATOM 539 CA THR A 35 17.295 -4.218 -4.995 1.00 0.00 C ATOM 540 C THR A 35 17.302 -5.248 -3.870 1.00 0.00 C ATOM 541 O THR A 35 17.854 -6.339 -4.016 1.00 0.00 O ATOM 542 CB THR A 35 18.421 -3.193 -4.752 1.00 0.00 C ATOM 543 OG1 THR A 35 18.433 -2.223 -5.806 1.00 0.00 O ATOM 544 CG2 THR A 35 19.777 -3.879 -4.677 1.00 0.00 C ATOM 0 H THR A 35 16.013 -2.562 -4.926 1.00 0.00 H new ATOM 0 HA THR A 35 17.476 -4.718 -5.946 1.00 0.00 H new ATOM 0 HB THR A 35 18.230 -2.698 -3.800 1.00 0.00 H new ATOM 0 HG1 THR A 35 17.694 -1.592 -5.678 1.00 0.00 H new ATOM 0 HG21 THR A 35 20.553 -3.133 -4.505 1.00 0.00 H new ATOM 0 HG22 THR A 35 19.776 -4.598 -3.857 1.00 0.00 H new ATOM 0 HG23 THR A 35 19.974 -4.398 -5.615 1.00 0.00 H new ATOM 552 N CYS A 36 16.681 -4.894 -2.749 1.00 0.00 N ATOM 553 CA CYS A 36 16.607 -5.786 -1.598 1.00 0.00 C ATOM 554 C CYS A 36 15.896 -7.087 -1.961 1.00 0.00 C ATOM 555 O CYS A 36 16.327 -8.171 -1.569 1.00 0.00 O ATOM 556 CB CYS A 36 15.880 -5.098 -0.442 1.00 0.00 C ATOM 557 SG CYS A 36 15.620 -6.156 1.001 1.00 0.00 S ATOM 0 H CYS A 36 16.221 -3.994 -2.614 1.00 0.00 H new ATOM 0 HA CYS A 36 17.624 -6.025 -1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 36 16.452 -4.221 -0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 36 14.913 -4.741 -0.796 1.00 0.00 H new ATOM 0 HG CYS A 36 15.120 -5.451 1.972 1.00 0.00 H new ATOM 563 N ILE A 37 14.807 -6.971 -2.715 1.00 0.00 N ATOM 564 CA ILE A 37 14.034 -8.137 -3.131 1.00 0.00 C ATOM 565 C ILE A 37 14.730 -8.876 -4.272 1.00 0.00 C ATOM 566 O ILE A 37 14.497 -10.065 -4.491 1.00 0.00 O ATOM 567 CB ILE A 37 12.612 -7.730 -3.576 1.00 0.00 C ATOM 568 CG1 ILE A 37 11.903 -6.975 -2.448 1.00 0.00 C ATOM 569 CG2 ILE A 37 11.805 -8.955 -3.986 1.00 0.00 C ATOM 570 CD1 ILE A 37 10.576 -6.373 -2.859 1.00 0.00 C ATOM 0 H ILE A 37 14.440 -6.081 -3.051 1.00 0.00 H new ATOM 0 HA ILE A 37 13.960 -8.801 -2.270 1.00 0.00 H new ATOM 0 HB ILE A 37 12.695 -7.072 -4.441 1.00 0.00 H new ATOM 0 HG12 ILE A 37 11.740 -7.657 -1.613 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.556 -6.180 -2.088 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.807 -8.646 -4.296 1.00 0.00 H new ATOM 0 HG22 ILE A 37 12.303 -9.458 -4.815 1.00 0.00 H new ATOM 0 HG23 ILE A 37 11.727 -9.639 -3.141 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.133 -5.854 -2.009 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.734 -5.666 -3.673 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.905 -7.165 -3.191 1.00 0.00 H new ATOM 582 N LEU A 38 15.595 -8.164 -4.988 1.00 0.00 N ATOM 583 CA LEU A 38 16.321 -8.745 -6.112 1.00 0.00 C ATOM 584 C LEU A 38 17.407 -9.712 -5.644 1.00 0.00 C ATOM 585 O LEU A 38 17.558 -10.801 -6.200 1.00 0.00 O ATOM 586 CB LEU A 38 16.945 -7.637 -6.964 1.00 0.00 C ATOM 587 CG LEU A 38 17.832 -8.118 -8.116 1.00 0.00 C ATOM 588 CD1 LEU A 38 17.031 -8.963 -9.096 1.00 0.00 C ATOM 589 CD2 LEU A 38 18.468 -6.934 -8.827 1.00 0.00 C ATOM 0 H LEU A 38 15.810 -7.183 -4.809 1.00 0.00 H new ATOM 0 HA LEU A 38 15.606 -9.308 -6.711 1.00 0.00 H new ATOM 0 HB2 LEU A 38 16.144 -7.023 -7.376 1.00 0.00 H new ATOM 0 HB3 LEU A 38 17.538 -6.993 -6.315 1.00 0.00 H new ATOM 0 HG LEU A 38 18.626 -8.739 -7.701 1.00 0.00 H new ATOM 0 HD11 LEU A 38 17.680 -9.294 -9.906 1.00 0.00 H new ATOM 0 HD12 LEU A 38 16.624 -9.832 -8.579 1.00 0.00 H new ATOM 0 HD13 LEU A 38 16.214 -8.369 -9.506 1.00 0.00 H new ATOM 0 HD21 LEU A 38 19.095 -7.294 -9.643 1.00 0.00 H new ATOM 0 HD22 LEU A 38 17.687 -6.288 -9.227 1.00 0.00 H new ATOM 0 HD23 LEU A 38 19.079 -6.371 -8.121 1.00 0.00 H new ATOM 601 N PHE A 39 18.162 -9.314 -4.625 1.00 0.00 N ATOM 602 CA PHE A 39 19.240 -10.151 -4.104 1.00 0.00 C ATOM 603 C PHE A 39 18.745 -11.114 -3.029 1.00 0.00 C ATOM 604 O PHE A 39 19.070 -12.301 -3.057 1.00 0.00 O ATOM 605 CB PHE A 39 20.369 -9.279 -3.550 1.00 0.00 C ATOM 606 CG PHE A 39 21.161 -8.581 -4.619 1.00 0.00 C ATOM 607 CD1 PHE A 39 20.618 -7.517 -5.321 1.00 0.00 C ATOM 608 CD2 PHE A 39 22.449 -8.992 -4.922 1.00 0.00 C ATOM 609 CE1 PHE A 39 21.344 -6.876 -6.307 1.00 0.00 C ATOM 610 CE2 PHE A 39 23.181 -8.354 -5.907 1.00 0.00 C ATOM 611 CZ PHE A 39 22.627 -7.295 -6.600 1.00 0.00 C ATOM 0 H PHE A 39 18.049 -8.421 -4.145 1.00 0.00 H new ATOM 0 HA PHE A 39 19.619 -10.748 -4.933 1.00 0.00 H new ATOM 0 HB2 PHE A 39 19.946 -8.534 -2.876 1.00 0.00 H new ATOM 0 HB3 PHE A 39 21.041 -9.900 -2.957 1.00 0.00 H new ATOM 0 HD1 PHE A 39 19.616 -7.185 -5.095 1.00 0.00 H new ATOM 0 HD2 PHE A 39 22.886 -9.820 -4.383 1.00 0.00 H new ATOM 0 HE1 PHE A 39 20.909 -6.049 -6.848 1.00 0.00 H new ATOM 0 HE2 PHE A 39 24.184 -8.683 -6.134 1.00 0.00 H new ATOM 0 HZ PHE A 39 23.196 -6.795 -7.370 1.00 0.00 H new ATOM 621 N ASN A 40 17.959 -10.606 -2.085 1.00 0.00 N ATOM 622 CA ASN A 40 17.438 -11.438 -1.004 1.00 0.00 C ATOM 623 C ASN A 40 16.315 -12.343 -1.500 1.00 0.00 C ATOM 624 O ASN A 40 16.447 -13.567 -1.499 1.00 0.00 O ATOM 625 CB ASN A 40 16.932 -10.566 0.144 1.00 0.00 C ATOM 626 CG ASN A 40 18.015 -9.671 0.713 1.00 0.00 C ATOM 627 OD1 ASN A 40 19.197 -10.014 0.691 1.00 0.00 O ATOM 628 ND2 ASN A 40 17.614 -8.516 1.229 1.00 0.00 N ATOM 0 H ASN A 40 17.670 -9.629 -2.046 1.00 0.00 H new ATOM 0 HA ASN A 40 18.253 -12.066 -0.644 1.00 0.00 H new ATOM 0 HB2 ASN A 40 16.104 -9.950 -0.209 1.00 0.00 H new ATOM 0 HB3 ASN A 40 16.540 -11.204 0.935 1.00 0.00 H new ATOM 0 HD21 ASN A 40 18.296 -7.872 1.629 1.00 0.00 H new ATOM 0 HD22 ASN A 40 16.623 -8.273 1.226 1.00 0.00 H new ATOM 635 N GLY A 41 15.212 -11.734 -1.924 1.00 0.00 N ATOM 636 CA GLY A 41 14.083 -12.502 -2.415 1.00 0.00 C ATOM 637 C GLY A 41 12.757 -11.977 -1.904 1.00 0.00 C ATOM 638 O GLY A 41 12.684 -10.876 -1.359 1.00 0.00 O ATOM 0 H GLY A 41 15.080 -10.723 -1.936 1.00 0.00 H new ATOM 0 HA2 GLY A 41 14.082 -12.483 -3.505 1.00 0.00 H new ATOM 0 HA3 GLY A 41 14.198 -13.543 -2.114 1.00 0.00 H new ATOM 642 N GLN A 42 11.707 -12.771 -2.083 1.00 0.00 N ATOM 643 CA GLN A 42 10.373 -12.391 -1.638 1.00 0.00 C ATOM 644 C GLN A 42 10.208 -12.660 -0.145 1.00 0.00 C ATOM 645 O GLN A 42 9.246 -12.207 0.477 1.00 0.00 O ATOM 646 CB GLN A 42 9.318 -13.162 -2.436 1.00 0.00 C ATOM 647 CG GLN A 42 7.888 -12.761 -2.115 1.00 0.00 C ATOM 648 CD GLN A 42 6.874 -13.514 -2.953 1.00 0.00 C ATOM 649 OE1 GLN A 42 6.404 -14.584 -2.567 1.00 0.00 O ATOM 650 NE2 GLN A 42 6.530 -12.956 -4.108 1.00 0.00 N ATOM 0 H GLN A 42 11.755 -13.684 -2.535 1.00 0.00 H new ATOM 0 HA GLN A 42 10.238 -11.323 -1.810 1.00 0.00 H new ATOM 0 HB2 GLN A 42 9.498 -13.009 -3.500 1.00 0.00 H new ATOM 0 HB3 GLN A 42 9.438 -14.228 -2.243 1.00 0.00 H new ATOM 0 HG2 GLN A 42 7.691 -12.945 -1.059 1.00 0.00 H new ATOM 0 HG3 GLN A 42 7.768 -11.690 -2.280 1.00 0.00 H new ATOM 0 HE21 GLN A 42 6.945 -12.067 -4.389 1.00 0.00 H new ATOM 0 HE22 GLN A 42 5.851 -13.416 -4.714 1.00 0.00 H new ATOM 659 N ASP A 43 11.157 -13.397 0.425 1.00 0.00 N ATOM 660 CA ASP A 43 11.117 -13.729 1.846 1.00 0.00 C ATOM 661 C ASP A 43 12.477 -13.506 2.501 1.00 0.00 C ATOM 662 O ASP A 43 12.680 -12.514 3.200 1.00 0.00 O ATOM 663 CB ASP A 43 10.677 -15.182 2.037 1.00 0.00 C ATOM 664 CG ASP A 43 9.285 -15.440 1.493 1.00 0.00 C ATOM 665 OD1 ASP A 43 8.309 -15.245 2.247 1.00 0.00 O ATOM 666 OD2 ASP A 43 9.173 -15.838 0.315 1.00 0.00 O ATOM 0 H ASP A 43 11.962 -13.775 -0.074 1.00 0.00 H new ATOM 0 HA ASP A 43 10.394 -13.069 2.326 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.387 -15.842 1.539 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.701 -15.430 3.098 1.00 0.00 H new ATOM 671 N SER A 44 13.402 -14.435 2.265 1.00 0.00 N ATOM 672 CA SER A 44 14.748 -14.353 2.830 1.00 0.00 C ATOM 673 C SER A 44 14.708 -14.391 4.356 1.00 0.00 C ATOM 674 O SER A 44 14.880 -15.448 4.963 1.00 0.00 O ATOM 675 CB SER A 44 15.457 -13.083 2.353 1.00 0.00 C ATOM 676 OG SER A 44 16.768 -13.001 2.884 1.00 0.00 O ATOM 0 H SER A 44 13.243 -15.257 1.683 1.00 0.00 H new ATOM 0 HA SER A 44 15.308 -15.220 2.481 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.501 -13.075 1.264 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.883 -12.207 2.655 1.00 0.00 H new ATOM 0 HG SER A 44 17.020 -12.060 2.989 1.00 0.00 H new ATOM 682 N GLU A 45 14.479 -13.234 4.971 1.00 0.00 N ATOM 683 CA GLU A 45 14.414 -13.140 6.425 1.00 0.00 C ATOM 684 C GLU A 45 13.615 -11.910 6.850 1.00 0.00 C ATOM 685 O GLU A 45 14.108 -11.060 7.593 1.00 0.00 O ATOM 686 CB GLU A 45 15.825 -13.087 7.019 1.00 0.00 C ATOM 687 CG GLU A 45 15.861 -13.276 8.528 1.00 0.00 C ATOM 688 CD GLU A 45 17.265 -13.198 9.094 1.00 0.00 C ATOM 689 OE1 GLU A 45 17.939 -14.249 9.158 1.00 0.00 O ATOM 690 OE2 GLU A 45 17.692 -12.088 9.473 1.00 0.00 O ATOM 0 H GLU A 45 14.335 -12.349 4.485 1.00 0.00 H new ATOM 0 HA GLU A 45 13.908 -14.028 6.804 1.00 0.00 H new ATOM 0 HB2 GLU A 45 16.436 -13.859 6.550 1.00 0.00 H new ATOM 0 HB3 GLU A 45 16.278 -12.127 6.771 1.00 0.00 H new ATOM 0 HG2 GLU A 45 15.240 -12.514 9.000 1.00 0.00 H new ATOM 0 HG3 GLU A 45 15.426 -14.243 8.779 1.00 0.00 H new ATOM 697 N LYS A 46 12.380 -11.820 6.363 1.00 0.00 N ATOM 698 CA LYS A 46 11.501 -10.701 6.686 1.00 0.00 C ATOM 699 C LYS A 46 12.117 -9.378 6.251 1.00 0.00 C ATOM 700 O LYS A 46 12.836 -8.731 7.013 1.00 0.00 O ATOM 701 CB LYS A 46 11.192 -10.675 8.182 1.00 0.00 C ATOM 702 CG LYS A 46 10.352 -11.854 8.643 1.00 0.00 C ATOM 703 CD LYS A 46 8.957 -11.816 8.040 1.00 0.00 C ATOM 704 CE LYS A 46 8.128 -13.012 8.477 1.00 0.00 C ATOM 705 NZ LYS A 46 6.758 -12.979 7.896 1.00 0.00 N ATOM 0 H LYS A 46 11.964 -12.513 5.740 1.00 0.00 H new ATOM 0 HA LYS A 46 10.568 -10.839 6.139 1.00 0.00 H new ATOM 0 HB2 LYS A 46 12.129 -10.665 8.739 1.00 0.00 H new ATOM 0 HB3 LYS A 46 10.669 -9.749 8.422 1.00 0.00 H new ATOM 0 HG2 LYS A 46 10.845 -12.785 8.363 1.00 0.00 H new ATOM 0 HG3 LYS A 46 10.279 -11.847 9.731 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.455 -10.896 8.339 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.030 -11.800 6.953 1.00 0.00 H new ATOM 0 HE2 LYS A 46 8.629 -13.931 8.174 1.00 0.00 H new ATOM 0 HE3 LYS A 46 8.061 -13.029 9.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.224 -13.812 8.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 6.270 -12.114 8.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 6.821 -12.988 6.858 1.00 0.00 H new ATOM 719 N CYS A 47 11.834 -8.988 5.013 1.00 0.00 N ATOM 720 CA CYS A 47 12.353 -7.742 4.464 1.00 0.00 C ATOM 721 C CYS A 47 11.269 -6.670 4.429 1.00 0.00 C ATOM 722 O CYS A 47 11.392 -5.669 3.722 1.00 0.00 O ATOM 723 CB CYS A 47 12.905 -7.974 3.056 1.00 0.00 C ATOM 724 SG CYS A 47 11.675 -8.553 1.865 1.00 0.00 S ATOM 0 H CYS A 47 11.247 -9.519 4.370 1.00 0.00 H new ATOM 0 HA CYS A 47 13.159 -7.395 5.111 1.00 0.00 H new ATOM 0 HB2 CYS A 47 13.339 -7.044 2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 47 13.713 -8.703 3.110 1.00 0.00 H new ATOM 0 HG CYS A 47 12.238 -8.717 0.705 1.00 0.00 H new ATOM 730 N LYS A 48 10.209 -6.883 5.204 1.00 0.00 N ATOM 731 CA LYS A 48 9.102 -5.936 5.265 1.00 0.00 C ATOM 732 C LYS A 48 9.535 -4.621 5.903 1.00 0.00 C ATOM 733 O LYS A 48 8.770 -3.658 5.934 1.00 0.00 O ATOM 734 CB LYS A 48 7.932 -6.530 6.051 1.00 0.00 C ATOM 735 CG LYS A 48 7.225 -7.665 5.328 1.00 0.00 C ATOM 736 CD LYS A 48 5.955 -8.086 6.052 1.00 0.00 C ATOM 737 CE LYS A 48 4.938 -6.954 6.107 1.00 0.00 C ATOM 738 NZ LYS A 48 3.692 -7.361 6.814 1.00 0.00 N ATOM 0 H LYS A 48 10.094 -7.704 5.798 1.00 0.00 H new ATOM 0 HA LYS A 48 8.782 -5.735 4.242 1.00 0.00 H new ATOM 0 HB2 LYS A 48 8.298 -6.894 7.011 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.211 -5.741 6.264 1.00 0.00 H new ATOM 0 HG2 LYS A 48 6.979 -7.353 4.313 1.00 0.00 H new ATOM 0 HG3 LYS A 48 7.897 -8.519 5.245 1.00 0.00 H new ATOM 0 HD2 LYS A 48 5.516 -8.946 5.546 1.00 0.00 H new ATOM 0 HD3 LYS A 48 6.202 -8.404 7.065 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.378 -6.095 6.613 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.693 -6.636 5.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.025 -6.563 6.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.258 -8.165 6.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.922 -7.640 7.789 1.00 0.00 H new ATOM 752 N GLU A 49 10.762 -4.587 6.415 1.00 0.00 N ATOM 753 CA GLU A 49 11.292 -3.390 7.053 1.00 0.00 C ATOM 754 C GLU A 49 11.175 -2.179 6.132 1.00 0.00 C ATOM 755 O GLU A 49 10.704 -1.119 6.542 1.00 0.00 O ATOM 756 CB GLU A 49 12.753 -3.613 7.440 1.00 0.00 C ATOM 757 CG GLU A 49 12.965 -4.805 8.360 1.00 0.00 C ATOM 758 CD GLU A 49 12.289 -4.631 9.705 1.00 0.00 C ATOM 759 OE1 GLU A 49 11.088 -4.955 9.814 1.00 0.00 O ATOM 760 OE2 GLU A 49 12.961 -4.169 10.651 1.00 0.00 O ATOM 0 H GLU A 49 11.407 -5.377 6.400 1.00 0.00 H new ATOM 0 HA GLU A 49 10.705 -3.192 7.950 1.00 0.00 H new ATOM 0 HB2 GLU A 49 13.342 -3.755 6.534 1.00 0.00 H new ATOM 0 HB3 GLU A 49 13.131 -2.715 7.929 1.00 0.00 H new ATOM 0 HG2 GLU A 49 12.581 -5.704 7.878 1.00 0.00 H new ATOM 0 HG3 GLU A 49 14.034 -4.957 8.512 1.00 0.00 H new ATOM 767 N PHE A 50 11.591 -2.347 4.881 1.00 0.00 N ATOM 768 CA PHE A 50 11.531 -1.265 3.905 1.00 0.00 C ATOM 769 C PHE A 50 10.085 -0.877 3.609 1.00 0.00 C ATOM 770 O PHE A 50 9.789 0.288 3.338 1.00 0.00 O ATOM 771 CB PHE A 50 12.239 -1.671 2.611 1.00 0.00 C ATOM 772 CG PHE A 50 13.723 -1.849 2.768 1.00 0.00 C ATOM 773 CD1 PHE A 50 14.561 -0.748 2.851 1.00 0.00 C ATOM 774 CD2 PHE A 50 14.280 -3.117 2.830 1.00 0.00 C ATOM 775 CE1 PHE A 50 15.927 -0.908 2.994 1.00 0.00 C ATOM 776 CE2 PHE A 50 15.645 -3.283 2.972 1.00 0.00 C ATOM 777 CZ PHE A 50 16.469 -2.177 3.054 1.00 0.00 C ATOM 0 H PHE A 50 11.973 -3.221 4.520 1.00 0.00 H new ATOM 0 HA PHE A 50 12.040 -0.400 4.330 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.806 -2.603 2.247 1.00 0.00 H new ATOM 0 HB3 PHE A 50 12.051 -0.913 1.850 1.00 0.00 H new ATOM 0 HD1 PHE A 50 14.142 0.246 2.803 1.00 0.00 H new ATOM 0 HD2 PHE A 50 13.640 -3.985 2.767 1.00 0.00 H new ATOM 0 HE1 PHE A 50 16.569 -0.042 3.059 1.00 0.00 H new ATOM 0 HE2 PHE A 50 16.067 -4.276 3.019 1.00 0.00 H new ATOM 0 HZ PHE A 50 17.536 -2.305 3.165 1.00 0.00 H new ATOM 787 N ILE A 51 9.189 -1.858 3.662 1.00 0.00 N ATOM 788 CA ILE A 51 7.775 -1.616 3.398 1.00 0.00 C ATOM 789 C ILE A 51 7.158 -0.728 4.475 1.00 0.00 C ATOM 790 O ILE A 51 6.505 0.272 4.168 1.00 0.00 O ATOM 791 CB ILE A 51 6.986 -2.938 3.310 1.00 0.00 C ATOM 792 CG1 ILE A 51 7.610 -3.855 2.253 1.00 0.00 C ATOM 793 CG2 ILE A 51 5.523 -2.662 2.987 1.00 0.00 C ATOM 794 CD1 ILE A 51 6.976 -5.230 2.182 1.00 0.00 C ATOM 0 H ILE A 51 9.417 -2.827 3.885 1.00 0.00 H new ATOM 0 HA ILE A 51 7.713 -1.105 2.437 1.00 0.00 H new ATOM 0 HB ILE A 51 7.033 -3.441 4.276 1.00 0.00 H new ATOM 0 HG12 ILE A 51 7.528 -3.377 1.277 1.00 0.00 H new ATOM 0 HG13 ILE A 51 8.673 -3.966 2.465 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.979 -3.605 2.928 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.088 -2.041 3.770 1.00 0.00 H new ATOM 0 HG23 ILE A 51 5.453 -2.143 2.031 1.00 0.00 H new ATOM 0 HD11 ILE A 51 7.472 -5.820 1.411 1.00 0.00 H new ATOM 0 HD12 ILE A 51 7.082 -5.729 3.145 1.00 0.00 H new ATOM 0 HD13 ILE A 51 5.918 -5.131 1.939 1.00 0.00 H new ATOM 806 N GLU A 52 7.368 -1.094 5.737 1.00 0.00 N ATOM 807 CA GLU A 52 6.832 -0.322 6.853 1.00 0.00 C ATOM 808 C GLU A 52 7.523 1.034 6.947 1.00 0.00 C ATOM 809 O GLU A 52 6.956 1.998 7.460 1.00 0.00 O ATOM 810 CB GLU A 52 6.993 -1.092 8.166 1.00 0.00 C ATOM 811 CG GLU A 52 8.440 -1.377 8.536 1.00 0.00 C ATOM 812 CD GLU A 52 8.570 -2.120 9.852 1.00 0.00 C ATOM 813 OE1 GLU A 52 8.647 -1.453 10.905 1.00 0.00 O ATOM 814 OE2 GLU A 52 8.597 -3.368 9.828 1.00 0.00 O ATOM 0 H GLU A 52 7.904 -1.918 6.011 1.00 0.00 H new ATOM 0 HA GLU A 52 5.769 -0.158 6.676 1.00 0.00 H new ATOM 0 HB2 GLU A 52 6.527 -0.522 8.970 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.454 -2.036 8.091 1.00 0.00 H new ATOM 0 HG2 GLU A 52 8.905 -1.964 7.744 1.00 0.00 H new ATOM 0 HG3 GLU A 52 8.987 -0.436 8.598 1.00 0.00 H new ATOM 821 N LYS A 53 8.758 1.099 6.461 1.00 0.00 N ATOM 822 CA LYS A 53 9.509 2.349 6.471 1.00 0.00 C ATOM 823 C LYS A 53 8.862 3.343 5.515 1.00 0.00 C ATOM 824 O LYS A 53 8.674 4.515 5.846 1.00 0.00 O ATOM 825 CB LYS A 53 10.967 2.109 6.075 1.00 0.00 C ATOM 826 CG LYS A 53 11.825 1.565 7.207 1.00 0.00 C ATOM 827 CD LYS A 53 13.217 1.187 6.724 1.00 0.00 C ATOM 828 CE LYS A 53 14.004 2.406 6.268 1.00 0.00 C ATOM 829 NZ LYS A 53 14.219 3.374 7.379 1.00 0.00 N ATOM 0 H LYS A 53 9.258 0.306 6.058 1.00 0.00 H new ATOM 0 HA LYS A 53 9.494 2.758 7.481 1.00 0.00 H new ATOM 0 HB2 LYS A 53 10.997 1.410 5.239 1.00 0.00 H new ATOM 0 HB3 LYS A 53 11.398 3.046 5.722 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.904 2.313 7.996 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.341 0.691 7.643 1.00 0.00 H new ATOM 0 HD2 LYS A 53 13.757 0.685 7.527 1.00 0.00 H new ATOM 0 HD3 LYS A 53 13.136 0.477 5.901 1.00 0.00 H new ATOM 0 HE2 LYS A 53 14.968 2.088 5.871 1.00 0.00 H new ATOM 0 HE3 LYS A 53 13.471 2.899 5.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 14.971 4.043 7.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 13.338 3.897 7.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 14.499 2.859 8.239 1.00 0.00 H new ATOM 843 N TYR A 54 8.518 2.856 4.327 1.00 0.00 N ATOM 844 CA TYR A 54 7.873 3.680 3.316 1.00 0.00 C ATOM 845 C TYR A 54 6.533 4.188 3.831 1.00 0.00 C ATOM 846 O TYR A 54 6.290 5.395 3.874 1.00 0.00 O ATOM 847 CB TYR A 54 7.671 2.874 2.030 1.00 0.00 C ATOM 848 CG TYR A 54 7.047 3.662 0.900 1.00 0.00 C ATOM 849 CD1 TYR A 54 7.811 4.528 0.129 1.00 0.00 C ATOM 850 CD2 TYR A 54 5.695 3.535 0.600 1.00 0.00 C ATOM 851 CE1 TYR A 54 7.247 5.248 -0.908 1.00 0.00 C ATOM 852 CE2 TYR A 54 5.125 4.250 -0.436 1.00 0.00 C ATOM 853 CZ TYR A 54 5.904 5.104 -1.186 1.00 0.00 C ATOM 854 OH TYR A 54 5.340 5.818 -2.217 1.00 0.00 O ATOM 0 H TYR A 54 8.677 1.890 4.042 1.00 0.00 H new ATOM 0 HA TYR A 54 8.513 4.535 3.099 1.00 0.00 H new ATOM 0 HB2 TYR A 54 8.636 2.488 1.700 1.00 0.00 H new ATOM 0 HB3 TYR A 54 7.041 2.012 2.249 1.00 0.00 H new ATOM 0 HD1 TYR A 54 8.864 4.641 0.343 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.081 2.867 1.186 1.00 0.00 H new ATOM 0 HE1 TYR A 54 7.855 5.919 -1.497 1.00 0.00 H new ATOM 0 HE2 TYR A 54 4.074 4.140 -0.657 1.00 0.00 H new ATOM 0 HH TYR A 54 4.862 6.593 -1.855 1.00 0.00 H new ATOM 864 N LYS A 55 5.672 3.256 4.235 1.00 0.00 N ATOM 865 CA LYS A 55 4.356 3.605 4.753 1.00 0.00 C ATOM 866 C LYS A 55 4.481 4.618 5.889 1.00 0.00 C ATOM 867 O LYS A 55 3.664 5.531 6.012 1.00 0.00 O ATOM 868 CB LYS A 55 3.620 2.347 5.233 1.00 0.00 C ATOM 869 CG LYS A 55 4.042 1.869 6.613 1.00 0.00 C ATOM 870 CD LYS A 55 3.309 0.598 7.017 1.00 0.00 C ATOM 871 CE LYS A 55 1.818 0.841 7.181 1.00 0.00 C ATOM 872 NZ LYS A 55 1.536 1.914 8.175 1.00 0.00 N ATOM 0 H LYS A 55 5.864 2.255 4.213 1.00 0.00 H new ATOM 0 HA LYS A 55 3.776 4.059 3.949 1.00 0.00 H new ATOM 0 HB2 LYS A 55 2.549 2.547 5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 55 3.789 1.544 4.515 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.117 1.688 6.622 1.00 0.00 H new ATOM 0 HG3 LYS A 55 3.844 2.652 7.345 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.472 -0.172 6.263 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.722 0.221 7.953 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.387 1.116 6.218 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.332 -0.082 7.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.529 1.890 8.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.117 1.762 9.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.765 2.840 7.761 1.00 0.00 H new ATOM 886 N GLU A 56 5.517 4.455 6.708 1.00 0.00 N ATOM 887 CA GLU A 56 5.756 5.353 7.831 1.00 0.00 C ATOM 888 C GLU A 56 6.101 6.753 7.336 1.00 0.00 C ATOM 889 O GLU A 56 5.704 7.750 7.940 1.00 0.00 O ATOM 890 CB GLU A 56 6.886 4.815 8.712 1.00 0.00 C ATOM 891 CG GLU A 56 7.203 5.699 9.908 1.00 0.00 C ATOM 892 CD GLU A 56 8.310 5.130 10.773 1.00 0.00 C ATOM 893 OE1 GLU A 56 9.494 5.398 10.476 1.00 0.00 O ATOM 894 OE2 GLU A 56 7.994 4.417 11.749 1.00 0.00 O ATOM 0 H GLU A 56 6.205 3.708 6.613 1.00 0.00 H new ATOM 0 HA GLU A 56 4.843 5.409 8.424 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.615 3.821 9.068 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.785 4.703 8.106 1.00 0.00 H new ATOM 0 HG2 GLU A 56 7.493 6.689 9.557 1.00 0.00 H new ATOM 0 HG3 GLU A 56 6.304 5.825 10.511 1.00 0.00 H new ATOM 901 N CYS A 57 6.843 6.821 6.235 1.00 0.00 N ATOM 902 CA CYS A 57 7.234 8.102 5.659 1.00 0.00 C ATOM 903 C CYS A 57 6.097 8.680 4.826 1.00 0.00 C ATOM 904 O CYS A 57 6.117 9.856 4.460 1.00 0.00 O ATOM 905 CB CYS A 57 8.487 7.940 4.795 1.00 0.00 C ATOM 906 SG CYS A 57 9.095 9.486 4.080 1.00 0.00 S ATOM 0 H CYS A 57 7.185 6.006 5.725 1.00 0.00 H new ATOM 0 HA CYS A 57 7.457 8.791 6.474 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.278 7.496 5.400 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.271 7.239 3.989 1.00 0.00 H new ATOM 0 HG CYS A 57 8.111 10.328 3.967 1.00 0.00 H new ATOM 912 N MET A 58 5.107 7.844 4.529 1.00 0.00 N ATOM 913 CA MET A 58 3.958 8.268 3.739 1.00 0.00 C ATOM 914 C MET A 58 2.935 9.005 4.598 1.00 0.00 C ATOM 915 O MET A 58 2.651 10.180 4.364 1.00 0.00 O ATOM 916 CB MET A 58 3.304 7.063 3.064 1.00 0.00 C ATOM 917 CG MET A 58 4.150 6.459 1.957 1.00 0.00 C ATOM 918 SD MET A 58 4.423 7.600 0.587 1.00 0.00 S ATOM 919 CE MET A 58 2.748 7.835 -0.004 1.00 0.00 C ATOM 0 H MET A 58 5.078 6.868 4.824 1.00 0.00 H new ATOM 0 HA MET A 58 4.316 8.956 2.973 1.00 0.00 H new ATOM 0 HB2 MET A 58 3.103 6.299 3.816 1.00 0.00 H new ATOM 0 HB3 MET A 58 2.341 7.365 2.652 1.00 0.00 H new ATOM 0 HG2 MET A 58 5.113 6.153 2.367 1.00 0.00 H new ATOM 0 HG3 MET A 58 3.662 5.559 1.583 1.00 0.00 H new ATOM 0 HE1 MET A 58 2.769 8.105 -1.060 1.00 0.00 H new ATOM 0 HE2 MET A 58 2.184 6.911 0.123 1.00 0.00 H new ATOM 0 HE3 MET A 58 2.270 8.632 0.565 1.00 0.00 H new ATOM 929 N LYS A 59 2.385 8.315 5.593 1.00 0.00 N ATOM 930 CA LYS A 59 1.392 8.926 6.474 1.00 0.00 C ATOM 931 C LYS A 59 2.048 9.886 7.459 1.00 0.00 C ATOM 932 O LYS A 59 1.364 10.597 8.197 1.00 0.00 O ATOM 933 CB LYS A 59 0.575 7.869 7.225 1.00 0.00 C ATOM 934 CG LYS A 59 1.351 6.625 7.632 1.00 0.00 C ATOM 935 CD LYS A 59 2.506 6.934 8.578 1.00 0.00 C ATOM 936 CE LYS A 59 2.024 7.185 10.000 1.00 0.00 C ATOM 937 NZ LYS A 59 1.283 8.470 10.125 1.00 0.00 N ATOM 0 H LYS A 59 2.606 7.343 5.809 1.00 0.00 H new ATOM 0 HA LYS A 59 0.708 9.492 5.842 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.154 8.326 8.121 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -0.264 7.567 6.598 1.00 0.00 H new ATOM 0 HG2 LYS A 59 0.673 5.920 8.112 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.740 6.136 6.739 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.210 6.102 8.575 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.046 7.810 8.218 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.379 6.364 10.313 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.880 7.194 10.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.313 8.793 11.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.724 9.186 9.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.294 8.330 9.837 1.00 0.00 H new ATOM 951 N GLY A 60 3.377 9.904 7.463 1.00 0.00 N ATOM 952 CA GLY A 60 4.105 10.785 8.357 1.00 0.00 C ATOM 953 C GLY A 60 3.942 12.245 7.983 1.00 0.00 C ATOM 954 O GLY A 60 4.148 13.132 8.812 1.00 0.00 O ATOM 0 H GLY A 60 3.963 9.324 6.863 1.00 0.00 H new ATOM 0 HA2 GLY A 60 3.756 10.632 9.378 1.00 0.00 H new ATOM 0 HA3 GLY A 60 5.163 10.523 8.340 1.00 0.00 H new ATOM 958 N TYR A 61 3.570 12.493 6.731 1.00 0.00 N ATOM 959 CA TYR A 61 3.375 13.854 6.243 1.00 0.00 C ATOM 960 C TYR A 61 2.028 13.984 5.539 1.00 0.00 C ATOM 961 O TYR A 61 1.310 14.967 5.726 1.00 0.00 O ATOM 962 CB TYR A 61 4.507 14.240 5.285 1.00 0.00 C ATOM 963 CG TYR A 61 4.482 15.694 4.865 1.00 0.00 C ATOM 964 CD1 TYR A 61 3.733 16.109 3.771 1.00 0.00 C ATOM 965 CD2 TYR A 61 5.210 16.650 5.563 1.00 0.00 C ATOM 966 CE1 TYR A 61 3.710 17.436 3.385 1.00 0.00 C ATOM 967 CE2 TYR A 61 5.192 17.979 5.182 1.00 0.00 C ATOM 968 CZ TYR A 61 4.441 18.366 4.093 1.00 0.00 C ATOM 969 OH TYR A 61 4.418 19.688 3.712 1.00 0.00 O ATOM 0 H TYR A 61 3.397 11.768 6.035 1.00 0.00 H new ATOM 0 HA TYR A 61 3.387 14.531 7.097 1.00 0.00 H new ATOM 0 HB2 TYR A 61 5.463 14.026 5.762 1.00 0.00 H new ATOM 0 HB3 TYR A 61 4.447 13.613 4.395 1.00 0.00 H new ATOM 0 HD1 TYR A 61 3.160 15.383 3.213 1.00 0.00 H new ATOM 0 HD2 TYR A 61 5.799 16.350 6.417 1.00 0.00 H new ATOM 0 HE1 TYR A 61 3.122 17.743 2.533 1.00 0.00 H new ATOM 0 HE2 TYR A 61 5.763 18.710 5.735 1.00 0.00 H new ATOM 0 HH TYR A 61 4.985 20.212 4.315 1.00 0.00 H new ATOM 979 N GLY A 62 1.691 12.983 4.730 1.00 0.00 N ATOM 980 CA GLY A 62 0.431 13.000 4.009 1.00 0.00 C ATOM 981 C GLY A 62 0.605 13.367 2.549 1.00 0.00 C ATOM 982 O GLY A 62 0.816 14.534 2.217 1.00 0.00 O ATOM 0 H GLY A 62 2.269 12.160 4.561 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.039 12.019 4.081 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -0.245 13.712 4.482 1.00 0.00 H new ATOM 986 N PHE A 63 0.515 12.370 1.674 1.00 0.00 N ATOM 987 CA PHE A 63 0.665 12.597 0.242 1.00 0.00 C ATOM 988 C PHE A 63 -0.347 11.780 -0.551 1.00 0.00 C ATOM 989 O PHE A 63 -1.356 12.305 -1.021 1.00 0.00 O ATOM 990 CB PHE A 63 2.087 12.248 -0.208 1.00 0.00 C ATOM 991 CG PHE A 63 2.386 12.667 -1.617 1.00 0.00 C ATOM 992 CD1 PHE A 63 2.674 13.990 -1.912 1.00 0.00 C ATOM 993 CD2 PHE A 63 2.378 11.740 -2.645 1.00 0.00 C ATOM 994 CE1 PHE A 63 2.948 14.380 -3.209 1.00 0.00 C ATOM 995 CE2 PHE A 63 2.652 12.124 -3.943 1.00 0.00 C ATOM 996 CZ PHE A 63 2.937 13.446 -4.226 1.00 0.00 C ATOM 0 H PHE A 63 0.339 11.399 1.932 1.00 0.00 H new ATOM 0 HA PHE A 63 0.480 13.654 0.049 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.800 12.725 0.464 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.235 11.172 -0.118 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.684 14.724 -1.120 1.00 0.00 H new ATOM 0 HD2 PHE A 63 2.155 10.705 -2.430 1.00 0.00 H new ATOM 0 HE1 PHE A 63 3.170 15.414 -3.427 1.00 0.00 H new ATOM 0 HE2 PHE A 63 2.643 11.391 -4.736 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.151 13.748 -5.241 1.00 0.00 H new ATOM 1006 N GLU A 64 -0.066 10.494 -0.691 1.00 0.00 N ATOM 1007 CA GLU A 64 -0.944 9.589 -1.425 1.00 0.00 C ATOM 1008 C GLU A 64 -1.117 8.269 -0.678 1.00 0.00 C ATOM 1009 O GLU A 64 -0.512 7.257 -1.035 1.00 0.00 O ATOM 1010 CB GLU A 64 -0.385 9.335 -2.829 1.00 0.00 C ATOM 1011 CG GLU A 64 -0.625 10.483 -3.797 1.00 0.00 C ATOM 1012 CD GLU A 64 -2.098 10.726 -4.061 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -2.656 10.068 -4.964 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -2.694 11.575 -3.365 1.00 0.00 O ATOM 0 H GLU A 64 0.767 10.049 -0.305 1.00 0.00 H new ATOM 0 HA GLU A 64 -1.923 10.060 -1.512 1.00 0.00 H new ATOM 0 HB2 GLU A 64 0.687 9.150 -2.756 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -0.838 8.430 -3.233 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -0.177 11.392 -3.395 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -0.121 10.270 -4.740 1.00 0.00 H new ATOM 1021 N VAL A 65 -1.939 8.292 0.370 1.00 0.00 N ATOM 1022 CA VAL A 65 -2.196 7.099 1.172 1.00 0.00 C ATOM 1023 C VAL A 65 -3.678 6.999 1.541 1.00 0.00 C ATOM 1024 O VAL A 65 -4.282 7.989 1.956 1.00 0.00 O ATOM 1025 CB VAL A 65 -1.365 7.096 2.473 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -1.013 5.673 2.880 1.00 0.00 C ATOM 1027 CG2 VAL A 65 -0.110 7.942 2.323 1.00 0.00 C ATOM 0 H VAL A 65 -2.438 9.125 0.683 1.00 0.00 H new ATOM 0 HA VAL A 65 -1.906 6.244 0.562 1.00 0.00 H new ATOM 0 HB VAL A 65 -1.972 7.538 3.263 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -0.427 5.692 3.799 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -1.928 5.105 3.045 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -0.431 5.202 2.088 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.456 7.922 3.254 1.00 0.00 H new ATOM 0 HG22 VAL A 65 0.504 7.542 1.516 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -0.390 8.970 2.091 1.00 0.00 H new