USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=17 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 40 ASN : amide:sc= -0.362 K(o=-0.36,f=-3.8!) USER MOD Set 1.2: A 44 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 36 CYS SG : rot -103:sc= 0.0932 USER MOD Set 2.2: A 47 CYS SG : rot -140:sc= 0.179 USER MOD Single : A 21 LYS NZ :NH3+ 166:sc= -0.0531 (180deg=-0.33) USER MOD Single : A 23 CYS SG : rot 48:sc= 0.213 USER MOD Single : A 24 CYS SG : rot -25:sc= 0.0177 USER MOD Single : A 26 CYS SG : rot 31:sc= -0.732 USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= -0.0426 (180deg=-0.306) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 73:sc= 1.24 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 169:sc= -0.0161 (180deg=-0.172) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 154:sc= -2.21! (180deg=-3.9!) USER MOD Single : A 54 TYR OH : rot -130:sc= -0.0297 USER MOD Single : A 55 LYS NZ :NH3+ 169:sc= -0.0086 (180deg=-0.147) USER MOD Single : A 57 CYS SG : rot -28:sc= 0.225 USER MOD Single : A 58 MET CE :methyl -172:sc= 0 (180deg=-0.101) USER MOD Single : A 59 LYS NZ :NH3+ 169:sc= -0.0267 (180deg=-0.219) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N PRO A 20 -2.311 1.712 -0.663 1.00 0.00 N ATOM 301 CA PRO A 20 -3.288 2.004 -1.702 1.00 0.00 C ATOM 302 C PRO A 20 -2.783 1.628 -3.093 1.00 0.00 C ATOM 303 O PRO A 20 -3.374 0.792 -3.777 1.00 0.00 O ATOM 304 CB PRO A 20 -3.458 3.515 -1.577 1.00 0.00 C ATOM 305 CG PRO A 20 -2.133 4.022 -1.096 1.00 0.00 C ATOM 306 CD PRO A 20 -1.419 2.863 -0.432 1.00 0.00 C ATOM 0 HA PRO A 20 -4.213 1.440 -1.582 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -3.726 3.961 -2.535 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -4.253 3.765 -0.875 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.545 4.409 -1.928 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.269 4.843 -0.392 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.434 2.698 -0.869 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.269 3.044 0.632 1.00 0.00 H new ATOM 314 N LYS A 21 -1.682 2.256 -3.497 1.00 0.00 N ATOM 315 CA LYS A 21 -1.073 2.006 -4.799 1.00 0.00 C ATOM 316 C LYS A 21 0.236 2.789 -4.935 1.00 0.00 C ATOM 317 O LYS A 21 0.397 3.584 -5.861 1.00 0.00 O ATOM 318 CB LYS A 21 -2.040 2.403 -5.916 1.00 0.00 C ATOM 319 CG LYS A 21 -2.565 3.821 -5.775 1.00 0.00 C ATOM 320 CD LYS A 21 -3.448 4.210 -6.949 1.00 0.00 C ATOM 321 CE LYS A 21 -3.959 5.636 -6.811 1.00 0.00 C ATOM 322 NZ LYS A 21 -2.844 6.620 -6.735 1.00 0.00 N ATOM 0 H LYS A 21 -1.189 2.949 -2.934 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.853 0.942 -4.882 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.536 2.303 -6.877 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.881 1.710 -5.923 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.132 3.909 -4.848 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.727 4.514 -5.704 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.885 4.112 -7.877 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.293 3.524 -7.014 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.598 5.876 -7.661 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.575 5.716 -5.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.217 7.580 -6.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.393 6.562 -5.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.142 6.407 -7.472 1.00 0.00 H new ATOM 336 N PRO A 22 1.190 2.574 -4.009 1.00 0.00 N ATOM 337 CA PRO A 22 2.482 3.271 -4.025 1.00 0.00 C ATOM 338 C PRO A 22 3.257 3.041 -5.318 1.00 0.00 C ATOM 339 O PRO A 22 4.107 2.154 -5.395 1.00 0.00 O ATOM 340 CB PRO A 22 3.238 2.674 -2.832 1.00 0.00 C ATOM 341 CG PRO A 22 2.182 2.096 -1.955 1.00 0.00 C ATOM 342 CD PRO A 22 1.090 1.636 -2.877 1.00 0.00 C ATOM 0 HA PRO A 22 2.353 4.352 -3.962 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.944 1.909 -3.155 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.813 3.437 -2.307 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.573 1.265 -1.367 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.810 2.839 -1.249 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.239 0.604 -3.195 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.112 1.684 -2.399 1.00 0.00 H new ATOM 350 N CYS A 23 2.955 3.850 -6.329 1.00 0.00 N ATOM 351 CA CYS A 23 3.616 3.750 -7.630 1.00 0.00 C ATOM 352 C CYS A 23 3.229 4.920 -8.528 1.00 0.00 C ATOM 353 O CYS A 23 2.290 4.822 -9.318 1.00 0.00 O ATOM 354 CB CYS A 23 3.259 2.432 -8.323 1.00 0.00 C ATOM 355 SG CYS A 23 4.442 1.095 -8.036 1.00 0.00 S ATOM 0 H CYS A 23 2.252 4.587 -6.273 1.00 0.00 H new ATOM 0 HA CYS A 23 4.692 3.779 -7.456 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.275 2.110 -7.981 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.182 2.609 -9.396 1.00 0.00 H new ATOM 0 HG CYS A 23 4.716 1.023 -6.767 1.00 0.00 H new ATOM 361 N CYS A 24 3.955 6.026 -8.396 1.00 0.00 N ATOM 362 CA CYS A 24 3.688 7.218 -9.196 1.00 0.00 C ATOM 363 C CYS A 24 4.752 8.283 -8.951 1.00 0.00 C ATOM 364 O CYS A 24 5.088 9.057 -9.847 1.00 0.00 O ATOM 365 CB CYS A 24 2.304 7.782 -8.870 1.00 0.00 C ATOM 366 SG CYS A 24 1.851 9.235 -9.846 1.00 0.00 S ATOM 0 H CYS A 24 4.733 6.122 -7.743 1.00 0.00 H new ATOM 0 HA CYS A 24 3.716 6.932 -10.247 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.559 7.003 -9.031 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.270 8.043 -7.812 1.00 0.00 H new ATOM 0 HG CYS A 24 2.929 9.841 -10.247 1.00 0.00 H new ATOM 372 N VAL A 25 5.277 8.315 -7.731 1.00 0.00 N ATOM 373 CA VAL A 25 6.301 9.283 -7.363 1.00 0.00 C ATOM 374 C VAL A 25 7.445 8.607 -6.610 1.00 0.00 C ATOM 375 O VAL A 25 8.553 9.141 -6.535 1.00 0.00 O ATOM 376 CB VAL A 25 5.713 10.416 -6.497 1.00 0.00 C ATOM 377 CG1 VAL A 25 5.162 9.863 -5.193 1.00 0.00 C ATOM 378 CG2 VAL A 25 6.754 11.493 -6.232 1.00 0.00 C ATOM 0 H VAL A 25 5.009 7.680 -6.979 1.00 0.00 H new ATOM 0 HA VAL A 25 6.687 9.713 -8.287 1.00 0.00 H new ATOM 0 HB VAL A 25 4.891 10.873 -7.048 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.752 10.678 -4.597 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.376 9.139 -5.408 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.963 9.374 -4.638 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.315 12.281 -5.620 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.604 11.056 -5.707 1.00 0.00 H new ATOM 0 HG23 VAL A 25 7.090 11.915 -7.179 1.00 0.00 H new ATOM 388 N CYS A 26 7.171 7.427 -6.060 1.00 0.00 N ATOM 389 CA CYS A 26 8.179 6.677 -5.315 1.00 0.00 C ATOM 390 C CYS A 26 9.368 6.334 -6.206 1.00 0.00 C ATOM 391 O CYS A 26 9.204 5.754 -7.281 1.00 0.00 O ATOM 392 CB CYS A 26 7.572 5.398 -4.734 1.00 0.00 C ATOM 393 SG CYS A 26 6.866 4.282 -5.970 1.00 0.00 S ATOM 0 H CYS A 26 6.261 6.970 -6.116 1.00 0.00 H new ATOM 0 HA CYS A 26 8.531 7.304 -4.496 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.342 4.864 -4.177 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.794 5.670 -4.021 1.00 0.00 H new ATOM 0 HG CYS A 26 7.527 4.395 -7.084 1.00 0.00 H new ATOM 399 N LYS A 27 10.563 6.697 -5.754 1.00 0.00 N ATOM 400 CA LYS A 27 11.782 6.429 -6.512 1.00 0.00 C ATOM 401 C LYS A 27 12.904 5.890 -5.614 1.00 0.00 C ATOM 402 O LYS A 27 13.462 4.831 -5.899 1.00 0.00 O ATOM 403 CB LYS A 27 12.245 7.689 -7.253 1.00 0.00 C ATOM 404 CG LYS A 27 11.257 8.180 -8.299 1.00 0.00 C ATOM 405 CD LYS A 27 11.784 9.402 -9.035 1.00 0.00 C ATOM 406 CE LYS A 27 10.810 9.871 -10.105 1.00 0.00 C ATOM 407 NZ LYS A 27 10.529 8.808 -11.108 1.00 0.00 N ATOM 0 H LYS A 27 10.715 7.177 -4.867 1.00 0.00 H new ATOM 0 HA LYS A 27 11.548 5.657 -7.245 1.00 0.00 H new ATOM 0 HB2 LYS A 27 12.417 8.484 -6.527 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.201 7.485 -7.736 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.056 7.382 -9.014 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.309 8.424 -7.819 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.961 10.209 -8.323 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.744 9.166 -9.494 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.877 10.182 -9.635 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.219 10.746 -10.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.061 9.227 -11.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.422 8.364 -11.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.907 8.089 -10.687 1.00 0.00 H new ATOM 421 N PRO A 28 13.262 6.600 -4.517 1.00 0.00 N ATOM 422 CA PRO A 28 14.329 6.151 -3.612 1.00 0.00 C ATOM 423 C PRO A 28 13.945 4.907 -2.815 1.00 0.00 C ATOM 424 O PRO A 28 14.653 3.900 -2.841 1.00 0.00 O ATOM 425 CB PRO A 28 14.529 7.342 -2.672 1.00 0.00 C ATOM 426 CG PRO A 28 13.224 8.056 -2.686 1.00 0.00 C ATOM 427 CD PRO A 28 12.677 7.884 -4.074 1.00 0.00 C ATOM 0 HA PRO A 28 15.225 5.866 -4.163 1.00 0.00 H new ATOM 0 HB2 PRO A 28 14.790 7.013 -1.666 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.337 7.987 -3.016 1.00 0.00 H new ATOM 0 HG2 PRO A 28 12.543 7.640 -1.943 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.353 9.111 -2.445 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.588 7.851 -4.075 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.971 8.706 -4.727 1.00 0.00 H new ATOM 435 N GLU A 29 12.824 4.983 -2.105 1.00 0.00 N ATOM 436 CA GLU A 29 12.353 3.862 -1.297 1.00 0.00 C ATOM 437 C GLU A 29 12.035 2.654 -2.171 1.00 0.00 C ATOM 438 O GLU A 29 12.335 1.516 -1.808 1.00 0.00 O ATOM 439 CB GLU A 29 11.116 4.265 -0.494 1.00 0.00 C ATOM 440 CG GLU A 29 11.401 5.292 0.589 1.00 0.00 C ATOM 441 CD GLU A 29 12.338 4.766 1.659 1.00 0.00 C ATOM 442 OE1 GLU A 29 11.847 4.143 2.624 1.00 0.00 O ATOM 443 OE2 GLU A 29 13.563 4.975 1.529 1.00 0.00 O ATOM 0 H GLU A 29 12.225 5.808 -2.072 1.00 0.00 H new ATOM 0 HA GLU A 29 13.151 3.588 -0.607 1.00 0.00 H new ATOM 0 HB2 GLU A 29 10.366 4.667 -1.175 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.686 3.375 -0.035 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.837 6.182 0.135 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.462 5.597 1.051 1.00 0.00 H new ATOM 450 N LYS A 30 11.425 2.909 -3.323 1.00 0.00 N ATOM 451 CA LYS A 30 11.069 1.843 -4.250 1.00 0.00 C ATOM 452 C LYS A 30 12.322 1.176 -4.808 1.00 0.00 C ATOM 453 O LYS A 30 12.340 -0.031 -5.049 1.00 0.00 O ATOM 454 CB LYS A 30 10.210 2.398 -5.390 1.00 0.00 C ATOM 455 CG LYS A 30 9.443 1.333 -6.162 1.00 0.00 C ATOM 456 CD LYS A 30 10.274 0.737 -7.289 1.00 0.00 C ATOM 457 CE LYS A 30 10.522 1.747 -8.399 1.00 0.00 C ATOM 458 NZ LYS A 30 11.265 1.145 -9.540 1.00 0.00 N ATOM 0 H LYS A 30 11.167 3.845 -3.637 1.00 0.00 H new ATOM 0 HA LYS A 30 10.492 1.093 -3.709 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.500 3.117 -4.980 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.851 2.943 -6.083 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.136 0.540 -5.479 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.533 1.769 -6.574 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.228 0.389 -6.893 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.762 -0.134 -7.697 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.569 2.139 -8.753 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.087 2.591 -8.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.414 1.865 -10.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.186 0.793 -9.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.715 0.356 -9.935 1.00 0.00 H new ATOM 472 N GLU A 31 13.372 1.970 -5.005 1.00 0.00 N ATOM 473 CA GLU A 31 14.631 1.457 -5.534 1.00 0.00 C ATOM 474 C GLU A 31 15.321 0.551 -4.520 1.00 0.00 C ATOM 475 O GLU A 31 15.798 -0.529 -4.866 1.00 0.00 O ATOM 476 CB GLU A 31 15.558 2.611 -5.921 1.00 0.00 C ATOM 477 CG GLU A 31 16.888 2.154 -6.500 1.00 0.00 C ATOM 478 CD GLU A 31 17.753 3.311 -6.959 1.00 0.00 C ATOM 479 OE1 GLU A 31 18.505 3.858 -6.124 1.00 0.00 O ATOM 480 OE2 GLU A 31 17.679 3.671 -8.152 1.00 0.00 O ATOM 0 H GLU A 31 13.375 2.970 -4.806 1.00 0.00 H new ATOM 0 HA GLU A 31 14.407 0.869 -6.424 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.052 3.244 -6.650 1.00 0.00 H new ATOM 0 HB3 GLU A 31 15.746 3.226 -5.041 1.00 0.00 H new ATOM 0 HG2 GLU A 31 17.428 1.577 -5.749 1.00 0.00 H new ATOM 0 HG3 GLU A 31 16.703 1.487 -7.342 1.00 0.00 H new ATOM 487 N GLU A 32 15.373 0.998 -3.269 1.00 0.00 N ATOM 488 CA GLU A 32 16.004 0.222 -2.206 1.00 0.00 C ATOM 489 C GLU A 32 15.291 -1.112 -2.016 1.00 0.00 C ATOM 490 O GLU A 32 15.931 -2.158 -1.884 1.00 0.00 O ATOM 491 CB GLU A 32 15.997 1.010 -0.894 1.00 0.00 C ATOM 492 CG GLU A 32 16.838 2.275 -0.941 1.00 0.00 C ATOM 493 CD GLU A 32 16.855 3.015 0.382 1.00 0.00 C ATOM 494 OE1 GLU A 32 17.737 2.719 1.217 1.00 0.00 O ATOM 495 OE2 GLU A 32 15.988 3.890 0.586 1.00 0.00 O ATOM 0 H GLU A 32 14.987 1.892 -2.966 1.00 0.00 H new ATOM 0 HA GLU A 32 17.036 0.026 -2.495 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.970 1.275 -0.645 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.364 0.369 -0.093 1.00 0.00 H new ATOM 0 HG2 GLU A 32 17.859 2.017 -1.222 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.451 2.935 -1.717 1.00 0.00 H new ATOM 502 N ARG A 33 13.962 -1.068 -2.005 1.00 0.00 N ATOM 503 CA ARG A 33 13.155 -2.271 -1.833 1.00 0.00 C ATOM 504 C ARG A 33 13.374 -3.239 -2.992 1.00 0.00 C ATOM 505 O ARG A 33 13.502 -4.448 -2.791 1.00 0.00 O ATOM 506 CB ARG A 33 11.674 -1.899 -1.726 1.00 0.00 C ATOM 507 CG ARG A 33 10.751 -3.095 -1.559 1.00 0.00 C ATOM 508 CD ARG A 33 9.312 -2.660 -1.324 1.00 0.00 C ATOM 509 NE ARG A 33 8.387 -3.792 -1.327 1.00 0.00 N ATOM 510 CZ ARG A 33 7.065 -3.663 -1.370 1.00 0.00 C ATOM 511 NH1 ARG A 33 6.513 -2.458 -1.419 1.00 0.00 N ATOM 512 NH2 ARG A 33 6.290 -4.741 -1.365 1.00 0.00 N ATOM 0 H ARG A 33 13.421 -0.210 -2.113 1.00 0.00 H new ATOM 0 HA ARG A 33 13.464 -2.765 -0.912 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.538 -1.226 -0.879 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.382 -1.349 -2.620 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.802 -3.722 -2.449 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.090 -3.703 -0.720 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.243 -2.139 -0.369 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.018 -1.950 -2.097 1.00 0.00 H new ATOM 0 HE ARG A 33 8.778 -4.733 -1.294 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.104 -1.626 -1.424 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.498 -2.363 -1.452 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.709 -5.670 -1.328 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.276 -4.640 -1.398 1.00 0.00 H new ATOM 526 N ASP A 34 13.423 -2.697 -4.204 1.00 0.00 N ATOM 527 CA ASP A 34 13.627 -3.508 -5.400 1.00 0.00 C ATOM 528 C ASP A 34 15.003 -4.169 -5.380 1.00 0.00 C ATOM 529 O ASP A 34 15.150 -5.327 -5.769 1.00 0.00 O ATOM 530 CB ASP A 34 13.480 -2.644 -6.655 1.00 0.00 C ATOM 531 CG ASP A 34 13.658 -3.443 -7.931 1.00 0.00 C ATOM 532 OD1 ASP A 34 14.813 -3.602 -8.377 1.00 0.00 O ATOM 533 OD2 ASP A 34 12.640 -3.910 -8.485 1.00 0.00 O ATOM 0 H ASP A 34 13.324 -1.698 -4.385 1.00 0.00 H new ATOM 0 HA ASP A 34 12.869 -4.291 -5.415 1.00 0.00 H new ATOM 0 HB2 ASP A 34 12.496 -2.176 -6.657 1.00 0.00 H new ATOM 0 HB3 ASP A 34 14.215 -1.840 -6.627 1.00 0.00 H new ATOM 538 N THR A 35 16.006 -3.425 -4.921 1.00 0.00 N ATOM 539 CA THR A 35 17.369 -3.937 -4.850 1.00 0.00 C ATOM 540 C THR A 35 17.461 -5.111 -3.880 1.00 0.00 C ATOM 541 O THR A 35 18.082 -6.130 -4.182 1.00 0.00 O ATOM 542 CB THR A 35 18.360 -2.841 -4.411 1.00 0.00 C ATOM 543 OG1 THR A 35 18.239 -1.700 -5.269 1.00 0.00 O ATOM 544 CG2 THR A 35 19.792 -3.355 -4.449 1.00 0.00 C ATOM 0 H THR A 35 15.899 -2.465 -4.593 1.00 0.00 H new ATOM 0 HA THR A 35 17.635 -4.273 -5.852 1.00 0.00 H new ATOM 0 HB THR A 35 18.119 -2.557 -3.387 1.00 0.00 H new ATOM 0 HG1 THR A 35 17.401 -1.231 -5.074 1.00 0.00 H new ATOM 0 HG21 THR A 35 20.471 -2.563 -4.135 1.00 0.00 H new ATOM 0 HG22 THR A 35 19.891 -4.206 -3.775 1.00 0.00 H new ATOM 0 HG23 THR A 35 20.041 -3.665 -5.464 1.00 0.00 H new ATOM 552 N CYS A 36 16.839 -4.960 -2.713 1.00 0.00 N ATOM 553 CA CYS A 36 16.846 -6.011 -1.701 1.00 0.00 C ATOM 554 C CYS A 36 16.215 -7.288 -2.247 1.00 0.00 C ATOM 555 O CYS A 36 16.785 -8.373 -2.131 1.00 0.00 O ATOM 556 CB CYS A 36 16.094 -5.552 -0.450 1.00 0.00 C ATOM 557 SG CYS A 36 16.059 -6.775 0.880 1.00 0.00 S ATOM 0 H CYS A 36 16.325 -4.121 -2.446 1.00 0.00 H new ATOM 0 HA CYS A 36 17.882 -6.220 -1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 36 16.556 -4.638 -0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 36 15.070 -5.302 -0.726 1.00 0.00 H new ATOM 0 HG CYS A 36 14.889 -7.340 0.919 1.00 0.00 H new ATOM 563 N ILE A 37 15.035 -7.146 -2.844 1.00 0.00 N ATOM 564 CA ILE A 37 14.322 -8.284 -3.413 1.00 0.00 C ATOM 565 C ILE A 37 15.138 -8.945 -4.522 1.00 0.00 C ATOM 566 O ILE A 37 15.090 -10.162 -4.698 1.00 0.00 O ATOM 567 CB ILE A 37 12.950 -7.856 -3.975 1.00 0.00 C ATOM 568 CG1 ILE A 37 12.097 -7.234 -2.868 1.00 0.00 C ATOM 569 CG2 ILE A 37 12.233 -9.046 -4.599 1.00 0.00 C ATOM 570 CD1 ILE A 37 10.825 -6.583 -3.369 1.00 0.00 C ATOM 0 H ILE A 37 14.553 -6.253 -2.946 1.00 0.00 H new ATOM 0 HA ILE A 37 14.168 -9.002 -2.608 1.00 0.00 H new ATOM 0 HB ILE A 37 13.110 -7.109 -4.752 1.00 0.00 H new ATOM 0 HG12 ILE A 37 11.838 -8.007 -2.144 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.692 -6.489 -2.339 1.00 0.00 H new ATOM 0 HG21 ILE A 37 11.267 -8.725 -4.990 1.00 0.00 H new ATOM 0 HG22 ILE A 37 12.837 -9.450 -5.411 1.00 0.00 H new ATOM 0 HG23 ILE A 37 12.080 -9.816 -3.843 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.274 -6.165 -2.527 1.00 0.00 H new ATOM 0 HD12 ILE A 37 11.075 -5.787 -4.070 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.209 -7.328 -3.872 1.00 0.00 H new ATOM 582 N LEU A 38 15.886 -8.136 -5.263 1.00 0.00 N ATOM 583 CA LEU A 38 16.713 -8.642 -6.353 1.00 0.00 C ATOM 584 C LEU A 38 17.940 -9.371 -5.813 1.00 0.00 C ATOM 585 O LEU A 38 18.459 -10.289 -6.451 1.00 0.00 O ATOM 586 CB LEU A 38 17.149 -7.492 -7.265 1.00 0.00 C ATOM 587 CG LEU A 38 18.044 -7.895 -8.441 1.00 0.00 C ATOM 588 CD1 LEU A 38 17.275 -8.756 -9.432 1.00 0.00 C ATOM 589 CD2 LEU A 38 18.605 -6.659 -9.128 1.00 0.00 C ATOM 0 H LEU A 38 15.937 -7.126 -5.129 1.00 0.00 H new ATOM 0 HA LEU A 38 16.117 -9.350 -6.930 1.00 0.00 H new ATOM 0 HB2 LEU A 38 16.257 -7.004 -7.658 1.00 0.00 H new ATOM 0 HB3 LEU A 38 17.678 -6.753 -6.663 1.00 0.00 H new ATOM 0 HG LEU A 38 18.876 -8.483 -8.054 1.00 0.00 H new ATOM 0 HD11 LEU A 38 17.929 -9.031 -10.259 1.00 0.00 H new ATOM 0 HD12 LEU A 38 16.922 -9.658 -8.933 1.00 0.00 H new ATOM 0 HD13 LEU A 38 16.422 -8.196 -9.815 1.00 0.00 H new ATOM 0 HD21 LEU A 38 19.239 -6.962 -9.961 1.00 0.00 H new ATOM 0 HD22 LEU A 38 17.784 -6.046 -9.500 1.00 0.00 H new ATOM 0 HD23 LEU A 38 19.194 -6.082 -8.415 1.00 0.00 H new ATOM 601 N PHE A 39 18.398 -8.959 -4.635 1.00 0.00 N ATOM 602 CA PHE A 39 19.566 -9.565 -4.012 1.00 0.00 C ATOM 603 C PHE A 39 19.233 -10.927 -3.411 1.00 0.00 C ATOM 604 O PHE A 39 19.708 -11.958 -3.890 1.00 0.00 O ATOM 605 CB PHE A 39 20.127 -8.636 -2.935 1.00 0.00 C ATOM 606 CG PHE A 39 21.375 -7.913 -3.357 1.00 0.00 C ATOM 607 CD1 PHE A 39 21.295 -6.726 -4.068 1.00 0.00 C ATOM 608 CD2 PHE A 39 22.626 -8.421 -3.044 1.00 0.00 C ATOM 609 CE1 PHE A 39 22.440 -6.060 -4.460 1.00 0.00 C ATOM 610 CE2 PHE A 39 23.774 -7.758 -3.434 1.00 0.00 C ATOM 611 CZ PHE A 39 23.682 -6.577 -4.143 1.00 0.00 C ATOM 0 H PHE A 39 17.975 -8.206 -4.093 1.00 0.00 H new ATOM 0 HA PHE A 39 20.320 -9.716 -4.785 1.00 0.00 H new ATOM 0 HB2 PHE A 39 19.366 -7.904 -2.666 1.00 0.00 H new ATOM 0 HB3 PHE A 39 20.340 -9.219 -2.039 1.00 0.00 H new ATOM 0 HD1 PHE A 39 20.327 -6.317 -4.318 1.00 0.00 H new ATOM 0 HD2 PHE A 39 22.704 -9.345 -2.490 1.00 0.00 H new ATOM 0 HE1 PHE A 39 22.365 -5.136 -5.014 1.00 0.00 H new ATOM 0 HE2 PHE A 39 24.743 -8.164 -3.184 1.00 0.00 H new ATOM 0 HZ PHE A 39 24.578 -6.058 -4.449 1.00 0.00 H new ATOM 621 N ASN A 40 18.415 -10.930 -2.362 1.00 0.00 N ATOM 622 CA ASN A 40 18.032 -12.175 -1.702 1.00 0.00 C ATOM 623 C ASN A 40 16.674 -12.044 -1.021 1.00 0.00 C ATOM 624 O ASN A 40 16.283 -12.898 -0.227 1.00 0.00 O ATOM 625 CB ASN A 40 19.092 -12.577 -0.674 1.00 0.00 C ATOM 626 CG ASN A 40 19.227 -11.565 0.447 1.00 0.00 C ATOM 627 OD1 ASN A 40 19.006 -10.371 0.251 1.00 0.00 O ATOM 628 ND2 ASN A 40 19.592 -12.042 1.631 1.00 0.00 N ATOM 0 H ASN A 40 18.007 -10.090 -1.953 1.00 0.00 H new ATOM 0 HA ASN A 40 17.958 -12.949 -2.466 1.00 0.00 H new ATOM 0 HB2 ASN A 40 18.835 -13.549 -0.253 1.00 0.00 H new ATOM 0 HB3 ASN A 40 20.054 -12.691 -1.174 1.00 0.00 H new ATOM 0 HD21 ASN A 40 19.699 -11.410 2.424 1.00 0.00 H new ATOM 0 HD22 ASN A 40 19.765 -13.040 1.747 1.00 0.00 H new ATOM 635 N GLY A 41 15.957 -10.971 -1.342 1.00 0.00 N ATOM 636 CA GLY A 41 14.649 -10.749 -0.750 1.00 0.00 C ATOM 637 C GLY A 41 13.608 -11.734 -1.243 1.00 0.00 C ATOM 638 O GLY A 41 13.947 -12.821 -1.713 1.00 0.00 O ATOM 0 H GLY A 41 16.257 -10.252 -2.000 1.00 0.00 H new ATOM 0 HA2 GLY A 41 14.728 -10.823 0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 41 14.320 -9.735 -0.977 1.00 0.00 H new ATOM 642 N GLN A 42 12.336 -11.350 -1.119 1.00 0.00 N ATOM 643 CA GLN A 42 11.213 -12.190 -1.542 1.00 0.00 C ATOM 644 C GLN A 42 11.022 -13.374 -0.594 1.00 0.00 C ATOM 645 O GLN A 42 9.931 -13.938 -0.510 1.00 0.00 O ATOM 646 CB GLN A 42 11.412 -12.688 -2.977 1.00 0.00 C ATOM 647 CG GLN A 42 10.186 -13.371 -3.561 1.00 0.00 C ATOM 648 CD GLN A 42 10.401 -13.827 -4.992 1.00 0.00 C ATOM 649 OE1 GLN A 42 10.842 -14.949 -5.239 1.00 0.00 O ATOM 650 NE2 GLN A 42 10.088 -12.955 -5.943 1.00 0.00 N ATOM 0 H GLN A 42 12.056 -10.452 -0.724 1.00 0.00 H new ATOM 0 HA GLN A 42 10.313 -11.576 -1.510 1.00 0.00 H new ATOM 0 HB2 GLN A 42 11.684 -11.844 -3.611 1.00 0.00 H new ATOM 0 HB3 GLN A 42 12.250 -13.385 -2.998 1.00 0.00 H new ATOM 0 HG2 GLN A 42 9.925 -14.231 -2.944 1.00 0.00 H new ATOM 0 HG3 GLN A 42 9.340 -12.685 -3.525 1.00 0.00 H new ATOM 0 HE21 GLN A 42 9.725 -12.035 -5.692 1.00 0.00 H new ATOM 0 HE22 GLN A 42 10.210 -13.205 -6.924 1.00 0.00 H new ATOM 659 N ASP A 43 12.084 -13.739 0.124 1.00 0.00 N ATOM 660 CA ASP A 43 12.033 -14.853 1.068 1.00 0.00 C ATOM 661 C ASP A 43 13.357 -14.992 1.817 1.00 0.00 C ATOM 662 O ASP A 43 14.177 -15.854 1.497 1.00 0.00 O ATOM 663 CB ASP A 43 11.698 -16.160 0.344 1.00 0.00 C ATOM 664 CG ASP A 43 12.622 -16.430 -0.829 1.00 0.00 C ATOM 665 OD1 ASP A 43 12.412 -15.825 -1.901 1.00 0.00 O ATOM 666 OD2 ASP A 43 13.553 -17.248 -0.675 1.00 0.00 O ATOM 0 H ASP A 43 12.992 -13.277 0.069 1.00 0.00 H new ATOM 0 HA ASP A 43 11.246 -14.643 1.792 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.761 -16.988 1.050 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.668 -16.121 -0.011 1.00 0.00 H new ATOM 671 N SER A 44 13.562 -14.135 2.813 1.00 0.00 N ATOM 672 CA SER A 44 14.785 -14.160 3.609 1.00 0.00 C ATOM 673 C SER A 44 14.670 -13.230 4.814 1.00 0.00 C ATOM 674 O SER A 44 14.833 -13.656 5.957 1.00 0.00 O ATOM 675 CB SER A 44 15.987 -13.758 2.751 1.00 0.00 C ATOM 676 OG SER A 44 17.185 -13.787 3.506 1.00 0.00 O ATOM 0 H SER A 44 12.896 -13.413 3.088 1.00 0.00 H new ATOM 0 HA SER A 44 14.931 -15.178 3.971 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.073 -14.434 1.901 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.832 -12.757 2.348 1.00 0.00 H new ATOM 0 HG SER A 44 17.938 -13.528 2.935 1.00 0.00 H new ATOM 682 N GLU A 45 14.391 -11.957 4.547 1.00 0.00 N ATOM 683 CA GLU A 45 14.253 -10.965 5.608 1.00 0.00 C ATOM 684 C GLU A 45 12.836 -10.397 5.641 1.00 0.00 C ATOM 685 O GLU A 45 12.581 -9.387 6.299 1.00 0.00 O ATOM 686 CB GLU A 45 15.264 -9.834 5.413 1.00 0.00 C ATOM 687 CG GLU A 45 16.710 -10.303 5.411 1.00 0.00 C ATOM 688 CD GLU A 45 17.695 -9.162 5.252 1.00 0.00 C ATOM 689 OE1 GLU A 45 18.096 -8.576 6.279 1.00 0.00 O ATOM 690 OE2 GLU A 45 18.067 -8.855 4.099 1.00 0.00 O ATOM 0 H GLU A 45 14.256 -11.589 3.605 1.00 0.00 H new ATOM 0 HA GLU A 45 14.450 -11.458 6.560 1.00 0.00 H new ATOM 0 HB2 GLU A 45 15.054 -9.329 4.470 1.00 0.00 H new ATOM 0 HB3 GLU A 45 15.131 -9.098 6.206 1.00 0.00 H new ATOM 0 HG2 GLU A 45 16.918 -10.830 6.342 1.00 0.00 H new ATOM 0 HG3 GLU A 45 16.855 -11.018 4.601 1.00 0.00 H new ATOM 697 N LYS A 46 11.927 -11.052 4.918 1.00 0.00 N ATOM 698 CA LYS A 46 10.523 -10.637 4.846 1.00 0.00 C ATOM 699 C LYS A 46 10.349 -9.361 4.023 1.00 0.00 C ATOM 700 O LYS A 46 9.280 -9.121 3.460 1.00 0.00 O ATOM 701 CB LYS A 46 9.936 -10.444 6.248 1.00 0.00 C ATOM 702 CG LYS A 46 9.981 -11.699 7.104 1.00 0.00 C ATOM 703 CD LYS A 46 9.086 -12.793 6.542 1.00 0.00 C ATOM 704 CE LYS A 46 9.144 -14.053 7.393 1.00 0.00 C ATOM 705 NZ LYS A 46 8.632 -13.817 8.772 1.00 0.00 N ATOM 0 H LYS A 46 12.141 -11.883 4.367 1.00 0.00 H new ATOM 0 HA LYS A 46 9.979 -11.437 4.344 1.00 0.00 H new ATOM 0 HB2 LYS A 46 10.482 -9.649 6.755 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.901 -10.113 6.157 1.00 0.00 H new ATOM 0 HG2 LYS A 46 11.007 -12.063 7.164 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.668 -11.458 8.120 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.058 -12.434 6.492 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.392 -13.027 5.522 1.00 0.00 H new ATOM 0 HE2 LYS A 46 8.557 -14.839 6.918 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.173 -14.409 7.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.513 -14.728 9.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.310 -13.229 9.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 7.715 -13.328 8.723 1.00 0.00 H new ATOM 719 N CYS A 47 11.400 -8.545 3.955 1.00 0.00 N ATOM 720 CA CYS A 47 11.362 -7.296 3.199 1.00 0.00 C ATOM 721 C CYS A 47 10.224 -6.392 3.673 1.00 0.00 C ATOM 722 O CYS A 47 9.792 -5.495 2.950 1.00 0.00 O ATOM 723 CB CYS A 47 11.210 -7.584 1.703 1.00 0.00 C ATOM 724 SG CYS A 47 12.550 -8.574 1.003 1.00 0.00 S ATOM 0 H CYS A 47 12.291 -8.728 4.416 1.00 0.00 H new ATOM 0 HA CYS A 47 12.304 -6.775 3.371 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.265 -8.102 1.538 1.00 0.00 H new ATOM 0 HB3 CYS A 47 11.153 -6.637 1.166 1.00 0.00 H new ATOM 0 HG CYS A 47 12.856 -8.118 -0.175 1.00 0.00 H new ATOM 730 N LYS A 48 9.749 -6.628 4.893 1.00 0.00 N ATOM 731 CA LYS A 48 8.666 -5.831 5.457 1.00 0.00 C ATOM 732 C LYS A 48 9.211 -4.569 6.118 1.00 0.00 C ATOM 733 O LYS A 48 8.454 -3.662 6.464 1.00 0.00 O ATOM 734 CB LYS A 48 7.873 -6.646 6.481 1.00 0.00 C ATOM 735 CG LYS A 48 7.230 -7.898 5.904 1.00 0.00 C ATOM 736 CD LYS A 48 6.288 -8.557 6.903 1.00 0.00 C ATOM 737 CE LYS A 48 7.030 -9.052 8.136 1.00 0.00 C ATOM 738 NZ LYS A 48 6.103 -9.628 9.149 1.00 0.00 N ATOM 0 H LYS A 48 10.097 -7.363 5.508 1.00 0.00 H new ATOM 0 HA LYS A 48 8.003 -5.544 4.641 1.00 0.00 H new ATOM 0 HB2 LYS A 48 8.537 -6.933 7.296 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.095 -6.014 6.911 1.00 0.00 H new ATOM 0 HG2 LYS A 48 6.679 -7.641 4.999 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.007 -8.606 5.614 1.00 0.00 H new ATOM 0 HD2 LYS A 48 5.519 -7.845 7.203 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.778 -9.394 6.425 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.760 -9.806 7.842 1.00 0.00 H new ATOM 0 HE3 LYS A 48 7.586 -8.227 8.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.648 -9.953 9.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.422 -8.902 9.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.591 -10.432 8.733 1.00 0.00 H new ATOM 752 N GLU A 49 10.528 -4.517 6.286 1.00 0.00 N ATOM 753 CA GLU A 49 11.174 -3.368 6.910 1.00 0.00 C ATOM 754 C GLU A 49 11.063 -2.129 6.028 1.00 0.00 C ATOM 755 O GLU A 49 10.712 -1.048 6.502 1.00 0.00 O ATOM 756 CB GLU A 49 12.645 -3.678 7.194 1.00 0.00 C ATOM 757 CG GLU A 49 13.379 -2.550 7.900 1.00 0.00 C ATOM 758 CD GLU A 49 14.817 -2.903 8.224 1.00 0.00 C ATOM 759 OE1 GLU A 49 15.053 -3.516 9.287 1.00 0.00 O ATOM 760 OE2 GLU A 49 15.708 -2.566 7.416 1.00 0.00 O ATOM 0 H GLU A 49 11.169 -5.257 5.999 1.00 0.00 H new ATOM 0 HA GLU A 49 10.663 -3.164 7.851 1.00 0.00 H new ATOM 0 HB2 GLU A 49 12.706 -4.579 7.805 1.00 0.00 H new ATOM 0 HB3 GLU A 49 13.150 -3.896 6.253 1.00 0.00 H new ATOM 0 HG2 GLU A 49 13.360 -1.660 7.271 1.00 0.00 H new ATOM 0 HG3 GLU A 49 12.854 -2.300 8.822 1.00 0.00 H new ATOM 767 N PHE A 50 11.362 -2.292 4.744 1.00 0.00 N ATOM 768 CA PHE A 50 11.295 -1.188 3.798 1.00 0.00 C ATOM 769 C PHE A 50 9.850 -0.766 3.549 1.00 0.00 C ATOM 770 O PHE A 50 9.557 0.420 3.397 1.00 0.00 O ATOM 771 CB PHE A 50 11.956 -1.594 2.482 1.00 0.00 C ATOM 772 CG PHE A 50 13.399 -1.985 2.631 1.00 0.00 C ATOM 773 CD1 PHE A 50 14.401 -1.030 2.559 1.00 0.00 C ATOM 774 CD2 PHE A 50 13.753 -3.309 2.845 1.00 0.00 C ATOM 775 CE1 PHE A 50 15.728 -1.387 2.697 1.00 0.00 C ATOM 776 CE2 PHE A 50 15.080 -3.671 2.983 1.00 0.00 C ATOM 777 CZ PHE A 50 16.068 -2.709 2.910 1.00 0.00 C ATOM 0 H PHE A 50 11.653 -3.180 4.335 1.00 0.00 H new ATOM 0 HA PHE A 50 11.828 -0.338 4.224 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.404 -2.429 2.050 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.883 -0.766 1.777 1.00 0.00 H new ATOM 0 HD1 PHE A 50 14.141 0.005 2.393 1.00 0.00 H new ATOM 0 HD2 PHE A 50 12.984 -4.065 2.904 1.00 0.00 H new ATOM 0 HE1 PHE A 50 16.499 -0.633 2.638 1.00 0.00 H new ATOM 0 HE2 PHE A 50 15.344 -4.705 3.148 1.00 0.00 H new ATOM 0 HZ PHE A 50 17.105 -2.990 3.019 1.00 0.00 H new ATOM 787 N ILE A 51 8.952 -1.746 3.514 1.00 0.00 N ATOM 788 CA ILE A 51 7.538 -1.480 3.280 1.00 0.00 C ATOM 789 C ILE A 51 6.944 -0.618 4.391 1.00 0.00 C ATOM 790 O ILE A 51 6.307 0.401 4.123 1.00 0.00 O ATOM 791 CB ILE A 51 6.730 -2.790 3.173 1.00 0.00 C ATOM 792 CG1 ILE A 51 7.296 -3.671 2.057 1.00 0.00 C ATOM 793 CG2 ILE A 51 5.258 -2.486 2.923 1.00 0.00 C ATOM 794 CD1 ILE A 51 6.654 -5.039 1.974 1.00 0.00 C ATOM 0 H ILE A 51 9.179 -2.732 3.645 1.00 0.00 H new ATOM 0 HA ILE A 51 7.472 -0.941 2.335 1.00 0.00 H new ATOM 0 HB ILE A 51 6.813 -3.331 4.116 1.00 0.00 H new ATOM 0 HG12 ILE A 51 7.166 -3.161 1.103 1.00 0.00 H new ATOM 0 HG13 ILE A 51 8.368 -3.792 2.211 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.701 -3.420 2.850 1.00 0.00 H new ATOM 0 HG22 ILE A 51 4.864 -1.892 3.748 1.00 0.00 H new ATOM 0 HG23 ILE A 51 5.155 -1.928 1.992 1.00 0.00 H new ATOM 0 HD11 ILE A 51 7.107 -5.605 1.160 1.00 0.00 H new ATOM 0 HD12 ILE A 51 6.806 -5.570 2.914 1.00 0.00 H new ATOM 0 HD13 ILE A 51 5.586 -4.929 1.788 1.00 0.00 H new ATOM 806 N GLU A 52 7.154 -1.035 5.637 1.00 0.00 N ATOM 807 CA GLU A 52 6.634 -0.297 6.785 1.00 0.00 C ATOM 808 C GLU A 52 7.349 1.040 6.943 1.00 0.00 C ATOM 809 O GLU A 52 6.736 2.042 7.307 1.00 0.00 O ATOM 810 CB GLU A 52 6.779 -1.129 8.061 1.00 0.00 C ATOM 811 CG GLU A 52 5.992 -2.430 8.029 1.00 0.00 C ATOM 812 CD GLU A 52 6.158 -3.244 9.296 1.00 0.00 C ATOM 813 OE1 GLU A 52 7.113 -4.047 9.365 1.00 0.00 O ATOM 814 OE2 GLU A 52 5.334 -3.080 10.220 1.00 0.00 O ATOM 0 H GLU A 52 7.678 -1.876 5.877 1.00 0.00 H new ATOM 0 HA GLU A 52 5.576 -0.099 6.611 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.833 -1.355 8.220 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.448 -0.534 8.913 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.935 -2.207 7.881 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.315 -3.025 7.175 1.00 0.00 H new ATOM 821 N LYS A 53 8.651 1.052 6.676 1.00 0.00 N ATOM 822 CA LYS A 53 9.429 2.280 6.779 1.00 0.00 C ATOM 823 C LYS A 53 8.890 3.313 5.796 1.00 0.00 C ATOM 824 O LYS A 53 8.892 4.514 6.066 1.00 0.00 O ATOM 825 CB LYS A 53 10.907 2.002 6.498 1.00 0.00 C ATOM 826 CG LYS A 53 11.810 3.203 6.731 1.00 0.00 C ATOM 827 CD LYS A 53 13.256 2.899 6.369 1.00 0.00 C ATOM 828 CE LYS A 53 13.981 2.175 7.494 1.00 0.00 C ATOM 829 NZ LYS A 53 13.363 0.856 7.805 1.00 0.00 N ATOM 0 H LYS A 53 9.186 0.232 6.389 1.00 0.00 H new ATOM 0 HA LYS A 53 9.340 2.671 7.793 1.00 0.00 H new ATOM 0 HB2 LYS A 53 11.240 1.180 7.132 1.00 0.00 H new ATOM 0 HB3 LYS A 53 11.015 1.672 5.465 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.456 4.045 6.137 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.752 3.504 7.777 1.00 0.00 H new ATOM 0 HD2 LYS A 53 13.284 2.288 5.467 1.00 0.00 H new ATOM 0 HD3 LYS A 53 13.777 3.829 6.141 1.00 0.00 H new ATOM 0 HE2 LYS A 53 15.025 2.029 7.216 1.00 0.00 H new ATOM 0 HE3 LYS A 53 13.974 2.798 8.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 14.080 0.226 8.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 12.585 0.988 8.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 12.992 0.432 6.931 1.00 0.00 H new ATOM 843 N TYR A 54 8.417 2.821 4.654 1.00 0.00 N ATOM 844 CA TYR A 54 7.857 3.678 3.617 1.00 0.00 C ATOM 845 C TYR A 54 6.506 4.240 4.048 1.00 0.00 C ATOM 846 O TYR A 54 6.292 5.451 4.027 1.00 0.00 O ATOM 847 CB TYR A 54 7.703 2.884 2.314 1.00 0.00 C ATOM 848 CG TYR A 54 6.957 3.622 1.223 1.00 0.00 C ATOM 849 CD1 TYR A 54 7.625 4.473 0.351 1.00 0.00 C ATOM 850 CD2 TYR A 54 5.585 3.462 1.062 1.00 0.00 C ATOM 851 CE1 TYR A 54 6.947 5.144 -0.649 1.00 0.00 C ATOM 852 CE2 TYR A 54 4.900 4.130 0.064 1.00 0.00 C ATOM 853 CZ TYR A 54 5.586 4.970 -0.788 1.00 0.00 C ATOM 854 OH TYR A 54 4.909 5.637 -1.783 1.00 0.00 O ATOM 0 H TYR A 54 8.411 1.827 4.424 1.00 0.00 H new ATOM 0 HA TYR A 54 8.538 4.513 3.453 1.00 0.00 H new ATOM 0 HB2 TYR A 54 8.693 2.617 1.945 1.00 0.00 H new ATOM 0 HB3 TYR A 54 7.181 1.952 2.529 1.00 0.00 H new ATOM 0 HD1 TYR A 54 8.691 4.612 0.456 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.045 2.805 1.728 1.00 0.00 H new ATOM 0 HE1 TYR A 54 7.481 5.802 -1.319 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.834 3.995 -0.048 1.00 0.00 H new ATOM 0 HH TYR A 54 4.125 6.085 -1.402 1.00 0.00 H new ATOM 864 N LYS A 55 5.602 3.350 4.443 1.00 0.00 N ATOM 865 CA LYS A 55 4.265 3.751 4.868 1.00 0.00 C ATOM 866 C LYS A 55 4.326 4.729 6.041 1.00 0.00 C ATOM 867 O LYS A 55 3.488 5.622 6.156 1.00 0.00 O ATOM 868 CB LYS A 55 3.435 2.515 5.244 1.00 0.00 C ATOM 869 CG LYS A 55 3.675 2.007 6.658 1.00 0.00 C ATOM 870 CD LYS A 55 2.906 0.722 6.927 1.00 0.00 C ATOM 871 CE LYS A 55 3.149 0.209 8.337 1.00 0.00 C ATOM 872 NZ LYS A 55 2.642 1.157 9.369 1.00 0.00 N ATOM 0 H LYS A 55 5.771 2.345 4.478 1.00 0.00 H new ATOM 0 HA LYS A 55 3.784 4.260 4.033 1.00 0.00 H new ATOM 0 HB2 LYS A 55 2.377 2.754 5.131 1.00 0.00 H new ATOM 0 HB3 LYS A 55 3.658 1.714 4.540 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.741 1.833 6.807 1.00 0.00 H new ATOM 0 HG3 LYS A 55 3.373 2.770 7.376 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.840 0.898 6.782 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.204 -0.039 6.206 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.660 -0.757 8.461 1.00 0.00 H new ATOM 0 HE3 LYS A 55 4.217 0.048 8.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.655 0.695 10.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.248 2.002 9.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.668 1.436 9.135 1.00 0.00 H new ATOM 886 N GLU A 56 5.328 4.563 6.898 1.00 0.00 N ATOM 887 CA GLU A 56 5.486 5.421 8.069 1.00 0.00 C ATOM 888 C GLU A 56 6.142 6.753 7.717 1.00 0.00 C ATOM 889 O GLU A 56 5.828 7.784 8.312 1.00 0.00 O ATOM 890 CB GLU A 56 6.308 4.704 9.141 1.00 0.00 C ATOM 891 CG GLU A 56 5.595 3.510 9.758 1.00 0.00 C ATOM 892 CD GLU A 56 6.434 2.805 10.805 1.00 0.00 C ATOM 893 OE1 GLU A 56 7.232 1.920 10.428 1.00 0.00 O ATOM 894 OE2 GLU A 56 6.296 3.137 12.000 1.00 0.00 O ATOM 0 H GLU A 56 6.044 3.842 6.804 1.00 0.00 H new ATOM 0 HA GLU A 56 4.489 5.634 8.454 1.00 0.00 H new ATOM 0 HB2 GLU A 56 7.248 4.369 8.702 1.00 0.00 H new ATOM 0 HB3 GLU A 56 6.559 5.414 9.929 1.00 0.00 H new ATOM 0 HG2 GLU A 56 4.661 3.844 10.211 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.333 2.802 8.972 1.00 0.00 H new ATOM 901 N CYS A 57 7.059 6.731 6.756 1.00 0.00 N ATOM 902 CA CYS A 57 7.762 7.944 6.349 1.00 0.00 C ATOM 903 C CYS A 57 6.969 8.748 5.319 1.00 0.00 C ATOM 904 O CYS A 57 7.284 9.910 5.057 1.00 0.00 O ATOM 905 CB CYS A 57 9.134 7.585 5.778 1.00 0.00 C ATOM 906 SG CYS A 57 10.140 9.013 5.311 1.00 0.00 S ATOM 0 H CYS A 57 7.333 5.891 6.246 1.00 0.00 H new ATOM 0 HA CYS A 57 7.881 8.567 7.236 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.679 6.996 6.516 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.996 6.950 4.903 1.00 0.00 H new ATOM 0 HG CYS A 57 9.363 10.001 4.980 1.00 0.00 H new ATOM 912 N MET A 58 5.941 8.136 4.739 1.00 0.00 N ATOM 913 CA MET A 58 5.140 8.812 3.722 1.00 0.00 C ATOM 914 C MET A 58 3.776 9.269 4.240 1.00 0.00 C ATOM 915 O MET A 58 3.328 10.368 3.910 1.00 0.00 O ATOM 916 CB MET A 58 4.961 7.902 2.509 1.00 0.00 C ATOM 917 CG MET A 58 6.273 7.537 1.834 1.00 0.00 C ATOM 918 SD MET A 58 7.183 8.984 1.257 1.00 0.00 S ATOM 919 CE MET A 58 8.657 8.217 0.590 1.00 0.00 C ATOM 0 H MET A 58 5.645 7.184 4.952 1.00 0.00 H new ATOM 0 HA MET A 58 5.686 9.712 3.437 1.00 0.00 H new ATOM 0 HB2 MET A 58 4.454 6.989 2.820 1.00 0.00 H new ATOM 0 HB3 MET A 58 4.313 8.396 1.785 1.00 0.00 H new ATOM 0 HG2 MET A 58 6.894 6.977 2.534 1.00 0.00 H new ATOM 0 HG3 MET A 58 6.072 6.878 0.989 1.00 0.00 H new ATOM 0 HE1 MET A 58 9.380 8.988 0.324 1.00 0.00 H new ATOM 0 HE2 MET A 58 9.092 7.554 1.338 1.00 0.00 H new ATOM 0 HE3 MET A 58 8.397 7.642 -0.299 1.00 0.00 H new ATOM 929 N LYS A 59 3.109 8.437 5.039 1.00 0.00 N ATOM 930 CA LYS A 59 1.788 8.796 5.556 1.00 0.00 C ATOM 931 C LYS A 59 1.831 10.108 6.339 1.00 0.00 C ATOM 932 O LYS A 59 0.823 10.808 6.446 1.00 0.00 O ATOM 933 CB LYS A 59 1.213 7.673 6.420 1.00 0.00 C ATOM 934 CG LYS A 59 1.405 7.864 7.918 1.00 0.00 C ATOM 935 CD LYS A 59 2.854 7.684 8.333 1.00 0.00 C ATOM 936 CE LYS A 59 3.048 7.971 9.813 1.00 0.00 C ATOM 937 NZ LYS A 59 2.186 7.107 10.665 1.00 0.00 N ATOM 0 H LYS A 59 3.453 7.525 5.339 1.00 0.00 H new ATOM 0 HA LYS A 59 1.131 8.940 4.698 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.147 7.582 6.212 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.676 6.732 6.125 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.067 8.861 8.203 1.00 0.00 H new ATOM 0 HG3 LYS A 59 0.782 7.150 8.457 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.173 6.665 8.114 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.487 8.349 7.746 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.094 7.815 10.079 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.821 9.018 10.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.478 7.198 11.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.194 7.402 10.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.283 6.116 10.365 1.00 0.00 H new ATOM 951 N GLY A 60 2.999 10.436 6.883 1.00 0.00 N ATOM 952 CA GLY A 60 3.145 11.663 7.645 1.00 0.00 C ATOM 953 C GLY A 60 2.877 12.897 6.807 1.00 0.00 C ATOM 954 O GLY A 60 1.806 13.497 6.895 1.00 0.00 O ATOM 0 H GLY A 60 3.847 9.874 6.810 1.00 0.00 H new ATOM 0 HA2 GLY A 60 2.459 11.646 8.492 1.00 0.00 H new ATOM 0 HA3 GLY A 60 4.154 11.716 8.053 1.00 0.00 H new ATOM 958 N TYR A 61 3.855 13.276 5.992 1.00 0.00 N ATOM 959 CA TYR A 61 3.726 14.444 5.128 1.00 0.00 C ATOM 960 C TYR A 61 4.218 14.124 3.721 1.00 0.00 C ATOM 961 O TYR A 61 4.288 15.001 2.861 1.00 0.00 O ATOM 962 CB TYR A 61 4.517 15.623 5.699 1.00 0.00 C ATOM 963 CG TYR A 61 4.029 16.086 7.053 1.00 0.00 C ATOM 964 CD1 TYR A 61 2.950 16.955 7.165 1.00 0.00 C ATOM 965 CD2 TYR A 61 4.648 15.654 8.219 1.00 0.00 C ATOM 966 CE1 TYR A 61 2.504 17.381 8.401 1.00 0.00 C ATOM 967 CE2 TYR A 61 4.207 16.075 9.459 1.00 0.00 C ATOM 968 CZ TYR A 61 3.135 16.938 9.544 1.00 0.00 C ATOM 969 OH TYR A 61 2.693 17.361 10.776 1.00 0.00 O ATOM 0 H TYR A 61 4.748 12.790 5.911 1.00 0.00 H new ATOM 0 HA TYR A 61 2.672 14.717 5.080 1.00 0.00 H new ATOM 0 HB2 TYR A 61 5.567 15.340 5.779 1.00 0.00 H new ATOM 0 HB3 TYR A 61 4.464 16.457 4.999 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.453 17.303 6.272 1.00 0.00 H new ATOM 0 HD2 TYR A 61 5.488 14.978 8.155 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.665 18.058 8.472 1.00 0.00 H new ATOM 0 HE2 TYR A 61 4.699 15.730 10.356 1.00 0.00 H new ATOM 0 HH TYR A 61 3.244 16.956 11.478 1.00 0.00 H new ATOM 979 N GLY A 62 4.556 12.858 3.497 1.00 0.00 N ATOM 980 CA GLY A 62 5.043 12.435 2.199 1.00 0.00 C ATOM 981 C GLY A 62 3.945 12.342 1.158 1.00 0.00 C ATOM 982 O GLY A 62 3.521 13.356 0.601 1.00 0.00 O ATOM 0 H GLY A 62 4.501 12.116 4.195 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.803 13.136 1.856 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.527 11.463 2.297 1.00 0.00 H new ATOM 986 N PHE A 63 3.484 11.123 0.895 1.00 0.00 N ATOM 987 CA PHE A 63 2.435 10.894 -0.096 1.00 0.00 C ATOM 988 C PHE A 63 1.917 9.461 -0.026 1.00 0.00 C ATOM 989 O PHE A 63 2.422 8.645 0.744 1.00 0.00 O ATOM 990 CB PHE A 63 2.966 11.187 -1.502 1.00 0.00 C ATOM 991 CG PHE A 63 4.368 10.692 -1.733 1.00 0.00 C ATOM 992 CD1 PHE A 63 4.642 9.334 -1.775 1.00 0.00 C ATOM 993 CD2 PHE A 63 5.410 11.587 -1.907 1.00 0.00 C ATOM 994 CE1 PHE A 63 5.930 8.878 -1.985 1.00 0.00 C ATOM 995 CE2 PHE A 63 6.700 11.139 -2.118 1.00 0.00 C ATOM 996 CZ PHE A 63 6.960 9.783 -2.158 1.00 0.00 C ATOM 0 H PHE A 63 3.820 10.277 1.354 1.00 0.00 H new ATOM 0 HA PHE A 63 1.608 11.569 0.125 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.302 10.728 -2.235 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.936 12.263 -1.675 1.00 0.00 H new ATOM 0 HD1 PHE A 63 3.840 8.623 -1.642 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.212 12.648 -1.877 1.00 0.00 H new ATOM 0 HE1 PHE A 63 6.131 7.817 -2.014 1.00 0.00 H new ATOM 0 HE2 PHE A 63 7.504 11.848 -2.251 1.00 0.00 H new ATOM 0 HZ PHE A 63 7.967 9.430 -2.324 1.00 0.00 H new ATOM 1006 N GLU A 64 0.903 9.166 -0.839 1.00 0.00 N ATOM 1007 CA GLU A 64 0.312 7.831 -0.882 1.00 0.00 C ATOM 1008 C GLU A 64 -0.163 7.397 0.504 1.00 0.00 C ATOM 1009 O GLU A 64 -0.212 8.203 1.432 1.00 0.00 O ATOM 1010 CB GLU A 64 1.323 6.823 -1.434 1.00 0.00 C ATOM 1011 CG GLU A 64 1.822 7.167 -2.827 1.00 0.00 C ATOM 1012 CD GLU A 64 0.708 7.184 -3.856 1.00 0.00 C ATOM 1013 OE1 GLU A 64 0.350 6.100 -4.362 1.00 0.00 O ATOM 1014 OE2 GLU A 64 0.193 8.283 -4.155 1.00 0.00 O ATOM 0 H GLU A 64 0.474 9.836 -1.477 1.00 0.00 H new ATOM 0 HA GLU A 64 -0.554 7.864 -1.543 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.174 6.765 -0.756 1.00 0.00 H new ATOM 0 HB3 GLU A 64 0.864 5.834 -1.455 1.00 0.00 H new ATOM 0 HG2 GLU A 64 2.307 8.143 -2.805 1.00 0.00 H new ATOM 0 HG3 GLU A 64 2.579 6.442 -3.128 1.00 0.00 H new ATOM 1021 N VAL A 65 -0.514 6.118 0.628 1.00 0.00 N ATOM 1022 CA VAL A 65 -0.989 5.559 1.891 1.00 0.00 C ATOM 1023 C VAL A 65 -2.314 6.198 2.319 1.00 0.00 C ATOM 1024 O VAL A 65 -2.388 7.412 2.513 1.00 0.00 O ATOM 1025 CB VAL A 65 0.050 5.747 3.012 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -0.394 5.039 4.283 1.00 0.00 C ATOM 1027 CG2 VAL A 65 1.414 5.246 2.564 1.00 0.00 C ATOM 0 H VAL A 65 -0.477 5.445 -0.138 1.00 0.00 H new ATOM 0 HA VAL A 65 -1.145 4.493 1.726 1.00 0.00 H new ATOM 0 HB VAL A 65 0.131 6.812 3.229 1.00 0.00 H new ATOM 0 HG11 VAL A 65 0.355 5.185 5.061 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -1.347 5.451 4.615 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -0.508 3.973 4.085 1.00 0.00 H new ATOM 0 HG21 VAL A 65 2.136 5.387 3.369 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.349 4.187 2.316 1.00 0.00 H new ATOM 0 HG23 VAL A 65 1.736 5.805 1.686 1.00 0.00 H new