USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=15 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 -21:sc= 0.162 USER MOD Set 1.2: A 40 ASN : amide:sc=-0.00913 X(o=0.32,f=0.33) USER MOD Set 1.3: A 47 CYS SG : rot -78:sc= 0.169 USER MOD Single : A 21 LYS NZ :NH3+ 166:sc= -0.0178 (180deg=-0.233) USER MOD Single : A 23 CYS SG : rot 43:sc= 0.321 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 40:sc= -1.33 USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= -0.0521 (180deg=-0.329) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 72:sc= 1.28 USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 44 SER OG : rot -160:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 145:sc= -1.73! (180deg=-3.93!) USER MOD Single : A 54 TYR OH : rot 28:sc= 1.31 USER MOD Single : A 55 LYS NZ :NH3+ 168:sc= -0.0271 (180deg=-0.245) USER MOD Single : A 57 CYS SG : rot 83:sc= 0.252 USER MOD Single : A 58 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 170:sc=-0.00944 (180deg=-0.118) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N PRO A 20 -3.937 3.303 -0.719 1.00 0.00 N ATOM 301 CA PRO A 20 -4.722 4.004 -1.730 1.00 0.00 C ATOM 302 C PRO A 20 -4.286 3.646 -3.149 1.00 0.00 C ATOM 303 O PRO A 20 -5.032 3.023 -3.905 1.00 0.00 O ATOM 304 CB PRO A 20 -4.421 5.469 -1.425 1.00 0.00 C ATOM 305 CG PRO A 20 -3.032 5.474 -0.874 1.00 0.00 C ATOM 306 CD PRO A 20 -2.783 4.108 -0.277 1.00 0.00 C ATOM 0 HA PRO A 20 -5.781 3.750 -1.692 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.491 6.081 -2.324 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.132 5.876 -0.706 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -2.307 5.688 -1.659 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.921 6.251 -0.117 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -1.843 3.684 -0.631 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -2.723 4.154 0.810 1.00 0.00 H new ATOM 314 N LYS A 21 -3.065 4.043 -3.494 1.00 0.00 N ATOM 315 CA LYS A 21 -2.495 3.776 -4.808 1.00 0.00 C ATOM 316 C LYS A 21 -1.025 4.193 -4.823 1.00 0.00 C ATOM 317 O LYS A 21 -0.660 5.190 -5.448 1.00 0.00 O ATOM 318 CB LYS A 21 -3.270 4.524 -5.895 1.00 0.00 C ATOM 319 CG LYS A 21 -2.822 4.184 -7.306 1.00 0.00 C ATOM 320 CD LYS A 21 -3.588 4.990 -8.343 1.00 0.00 C ATOM 321 CE LYS A 21 -3.133 4.656 -9.754 1.00 0.00 C ATOM 322 NZ LYS A 21 -3.349 3.220 -10.084 1.00 0.00 N ATOM 0 H LYS A 21 -2.444 4.558 -2.870 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.568 2.708 -5.013 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.331 4.296 -5.795 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.158 5.597 -5.736 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.755 4.380 -7.407 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.969 3.120 -7.489 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.655 4.789 -8.246 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.446 6.054 -8.156 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.675 5.277 -10.467 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.075 4.898 -9.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.253 3.081 -11.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.642 2.640 -9.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.303 2.934 -9.784 1.00 0.00 H new ATOM 336 N PRO A 22 -0.165 3.439 -4.114 1.00 0.00 N ATOM 337 CA PRO A 22 1.271 3.736 -4.028 1.00 0.00 C ATOM 338 C PRO A 22 1.949 3.810 -5.393 1.00 0.00 C ATOM 339 O PRO A 22 2.474 2.815 -5.889 1.00 0.00 O ATOM 340 CB PRO A 22 1.835 2.566 -3.215 1.00 0.00 C ATOM 341 CG PRO A 22 0.672 2.034 -2.453 1.00 0.00 C ATOM 342 CD PRO A 22 -0.524 2.237 -3.338 1.00 0.00 C ATOM 0 HA PRO A 22 1.447 4.713 -3.578 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.264 1.803 -3.865 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.629 2.897 -2.545 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.809 0.979 -2.217 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.551 2.560 -1.506 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.698 1.377 -3.984 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.434 2.389 -2.758 1.00 0.00 H new ATOM 350 N CYS A 23 1.933 5.000 -5.990 1.00 0.00 N ATOM 351 CA CYS A 23 2.551 5.221 -7.296 1.00 0.00 C ATOM 352 C CYS A 23 2.626 6.710 -7.614 1.00 0.00 C ATOM 353 O CYS A 23 2.057 7.536 -6.900 1.00 0.00 O ATOM 354 CB CYS A 23 1.778 4.490 -8.396 1.00 0.00 C ATOM 355 SG CYS A 23 2.381 2.819 -8.737 1.00 0.00 S ATOM 0 H CYS A 23 1.497 5.830 -5.588 1.00 0.00 H new ATOM 0 HA CYS A 23 3.564 4.820 -7.257 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.727 4.434 -8.111 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.829 5.077 -9.313 1.00 0.00 H new ATOM 0 HG CYS A 23 2.642 2.215 -7.616 1.00 0.00 H new ATOM 361 N CYS A 24 3.337 7.043 -8.691 1.00 0.00 N ATOM 362 CA CYS A 24 3.497 8.432 -9.115 1.00 0.00 C ATOM 363 C CYS A 24 4.246 9.247 -8.063 1.00 0.00 C ATOM 364 O CYS A 24 4.395 10.460 -8.198 1.00 0.00 O ATOM 365 CB CYS A 24 2.133 9.070 -9.396 1.00 0.00 C ATOM 366 SG CYS A 24 1.183 8.242 -10.693 1.00 0.00 S ATOM 0 H CYS A 24 3.813 6.366 -9.287 1.00 0.00 H new ATOM 0 HA CYS A 24 4.085 8.433 -10.033 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.548 9.071 -8.476 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.283 10.112 -9.679 1.00 0.00 H new ATOM 0 HG CYS A 24 0.047 8.852 -10.855 1.00 0.00 H new ATOM 372 N VAL A 25 4.719 8.572 -7.018 1.00 0.00 N ATOM 373 CA VAL A 25 5.454 9.237 -5.948 1.00 0.00 C ATOM 374 C VAL A 25 6.578 8.352 -5.416 1.00 0.00 C ATOM 375 O VAL A 25 7.624 8.848 -4.998 1.00 0.00 O ATOM 376 CB VAL A 25 4.528 9.625 -4.778 1.00 0.00 C ATOM 377 CG1 VAL A 25 3.526 10.683 -5.211 1.00 0.00 C ATOM 378 CG2 VAL A 25 3.812 8.398 -4.233 1.00 0.00 C ATOM 0 H VAL A 25 4.606 7.566 -6.891 1.00 0.00 H new ATOM 0 HA VAL A 25 5.879 10.143 -6.380 1.00 0.00 H new ATOM 0 HB VAL A 25 5.142 10.045 -3.982 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.883 10.941 -4.370 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.059 11.573 -5.547 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.917 10.295 -6.027 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.163 8.692 -3.408 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.212 7.946 -5.023 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.547 7.676 -3.877 1.00 0.00 H new ATOM 388 N CYS A 26 6.354 7.041 -5.435 1.00 0.00 N ATOM 389 CA CYS A 26 7.349 6.091 -4.951 1.00 0.00 C ATOM 390 C CYS A 26 8.434 5.849 -5.995 1.00 0.00 C ATOM 391 O CYS A 26 8.212 5.159 -6.990 1.00 0.00 O ATOM 392 CB CYS A 26 6.681 4.766 -4.570 1.00 0.00 C ATOM 393 SG CYS A 26 5.633 4.060 -5.865 1.00 0.00 S ATOM 0 H CYS A 26 5.494 6.614 -5.780 1.00 0.00 H new ATOM 0 HA CYS A 26 7.818 6.520 -4.066 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.455 4.044 -4.312 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.078 4.921 -3.675 1.00 0.00 H new ATOM 0 HG CYS A 26 6.205 4.220 -7.021 1.00 0.00 H new ATOM 399 N LYS A 27 9.608 6.428 -5.762 1.00 0.00 N ATOM 400 CA LYS A 27 10.735 6.271 -6.676 1.00 0.00 C ATOM 401 C LYS A 27 11.988 5.773 -5.941 1.00 0.00 C ATOM 402 O LYS A 27 12.597 4.789 -6.363 1.00 0.00 O ATOM 403 CB LYS A 27 11.028 7.584 -7.411 1.00 0.00 C ATOM 404 CG LYS A 27 9.835 8.128 -8.183 1.00 0.00 C ATOM 405 CD LYS A 27 10.189 9.399 -8.939 1.00 0.00 C ATOM 406 CE LYS A 27 11.141 9.121 -10.093 1.00 0.00 C ATOM 407 NZ LYS A 27 10.529 8.229 -11.115 1.00 0.00 N ATOM 0 H LYS A 27 9.804 7.010 -4.948 1.00 0.00 H new ATOM 0 HA LYS A 27 10.458 5.517 -7.413 1.00 0.00 H new ATOM 0 HB2 LYS A 27 11.353 8.331 -6.687 1.00 0.00 H new ATOM 0 HB3 LYS A 27 11.857 7.427 -8.102 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.481 7.373 -8.885 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.016 8.331 -7.493 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.279 9.860 -9.321 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.646 10.114 -8.255 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.430 10.063 -10.560 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.052 8.662 -9.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.072 8.291 -12.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.540 7.248 -10.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.547 8.524 -11.290 1.00 0.00 H new ATOM 421 N PRO A 28 12.403 6.434 -4.834 1.00 0.00 N ATOM 422 CA PRO A 28 13.585 6.015 -4.073 1.00 0.00 C ATOM 423 C PRO A 28 13.355 4.690 -3.349 1.00 0.00 C ATOM 424 O PRO A 28 14.121 3.738 -3.513 1.00 0.00 O ATOM 425 CB PRO A 28 13.796 7.146 -3.054 1.00 0.00 C ATOM 426 CG PRO A 28 12.924 8.267 -3.512 1.00 0.00 C ATOM 427 CD PRO A 28 11.779 7.626 -4.237 1.00 0.00 C ATOM 0 HA PRO A 28 14.445 5.853 -4.722 1.00 0.00 H new ATOM 0 HB2 PRO A 28 13.524 6.824 -2.049 1.00 0.00 H new ATOM 0 HB3 PRO A 28 14.842 7.452 -3.019 1.00 0.00 H new ATOM 0 HG2 PRO A 28 12.570 8.857 -2.667 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.471 8.945 -4.167 1.00 0.00 H new ATOM 0 HD2 PRO A 28 10.967 7.362 -3.559 1.00 0.00 H new ATOM 0 HD3 PRO A 28 11.359 8.286 -4.996 1.00 0.00 H new ATOM 435 N GLU A 29 12.294 4.640 -2.550 1.00 0.00 N ATOM 436 CA GLU A 29 11.950 3.437 -1.798 1.00 0.00 C ATOM 437 C GLU A 29 11.780 2.245 -2.735 1.00 0.00 C ATOM 438 O GLU A 29 12.099 1.112 -2.378 1.00 0.00 O ATOM 439 CB GLU A 29 10.664 3.670 -0.998 1.00 0.00 C ATOM 440 CG GLU A 29 10.333 2.556 -0.016 1.00 0.00 C ATOM 441 CD GLU A 29 9.684 1.357 -0.680 1.00 0.00 C ATOM 442 OE1 GLU A 29 8.574 1.513 -1.231 1.00 0.00 O ATOM 443 OE2 GLU A 29 10.284 0.263 -0.648 1.00 0.00 O ATOM 0 H GLU A 29 11.655 5.422 -2.406 1.00 0.00 H new ATOM 0 HA GLU A 29 12.763 3.215 -1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 29 10.755 4.608 -0.450 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.832 3.786 -1.693 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.247 2.237 0.485 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.666 2.944 0.754 1.00 0.00 H new ATOM 450 N LYS A 30 11.278 2.510 -3.938 1.00 0.00 N ATOM 451 CA LYS A 30 11.069 1.459 -4.927 1.00 0.00 C ATOM 452 C LYS A 30 12.396 0.818 -5.318 1.00 0.00 C ATOM 453 O LYS A 30 12.495 -0.404 -5.428 1.00 0.00 O ATOM 454 CB LYS A 30 10.368 2.030 -6.166 1.00 0.00 C ATOM 455 CG LYS A 30 9.880 0.972 -7.145 1.00 0.00 C ATOM 456 CD LYS A 30 10.965 0.574 -8.135 1.00 0.00 C ATOM 457 CE LYS A 30 10.441 -0.412 -9.169 1.00 0.00 C ATOM 458 NZ LYS A 30 11.505 -0.842 -10.118 1.00 0.00 N ATOM 0 H LYS A 30 11.009 3.443 -4.250 1.00 0.00 H new ATOM 0 HA LYS A 30 10.433 0.691 -4.486 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.518 2.632 -5.845 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.055 2.699 -6.683 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.550 0.091 -6.594 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.014 1.351 -7.688 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.344 1.463 -8.638 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.803 0.129 -7.599 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.032 -1.286 -8.662 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.623 0.046 -9.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.107 -1.513 -10.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.878 -0.012 -10.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.275 -1.302 -9.591 1.00 0.00 H new ATOM 472 N GLU A 31 13.412 1.649 -5.522 1.00 0.00 N ATOM 473 CA GLU A 31 14.734 1.162 -5.900 1.00 0.00 C ATOM 474 C GLU A 31 15.384 0.402 -4.749 1.00 0.00 C ATOM 475 O GLU A 31 16.091 -0.582 -4.965 1.00 0.00 O ATOM 476 CB GLU A 31 15.630 2.326 -6.327 1.00 0.00 C ATOM 477 CG GLU A 31 15.120 3.070 -7.550 1.00 0.00 C ATOM 478 CD GLU A 31 15.009 2.180 -8.772 1.00 0.00 C ATOM 479 OE1 GLU A 31 13.944 1.554 -8.957 1.00 0.00 O ATOM 480 OE2 GLU A 31 15.987 2.110 -9.547 1.00 0.00 O ATOM 0 H GLU A 31 13.346 2.663 -5.432 1.00 0.00 H new ATOM 0 HA GLU A 31 14.613 0.479 -6.741 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.721 3.027 -5.497 1.00 0.00 H new ATOM 0 HB3 GLU A 31 16.631 1.946 -6.534 1.00 0.00 H new ATOM 0 HG2 GLU A 31 14.143 3.499 -7.328 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.790 3.901 -7.770 1.00 0.00 H new ATOM 487 N GLU A 32 15.141 0.863 -3.526 1.00 0.00 N ATOM 488 CA GLU A 32 15.706 0.222 -2.343 1.00 0.00 C ATOM 489 C GLU A 32 15.140 -1.184 -2.158 1.00 0.00 C ATOM 490 O GLU A 32 15.885 -2.162 -2.110 1.00 0.00 O ATOM 491 CB GLU A 32 15.430 1.064 -1.096 1.00 0.00 C ATOM 492 CG GLU A 32 16.097 2.429 -1.125 1.00 0.00 C ATOM 493 CD GLU A 32 15.813 3.243 0.122 1.00 0.00 C ATOM 494 OE1 GLU A 32 16.538 3.068 1.123 1.00 0.00 O ATOM 495 OE2 GLU A 32 14.862 4.053 0.098 1.00 0.00 O ATOM 0 H GLU A 32 14.558 1.676 -3.328 1.00 0.00 H new ATOM 0 HA GLU A 32 16.784 0.143 -2.487 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.354 1.197 -0.988 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.774 0.519 -0.217 1.00 0.00 H new ATOM 0 HG2 GLU A 32 17.174 2.301 -1.233 1.00 0.00 H new ATOM 0 HG3 GLU A 32 15.752 2.979 -2.000 1.00 0.00 H new ATOM 502 N ARG A 33 13.817 -1.274 -2.053 1.00 0.00 N ATOM 503 CA ARG A 33 13.148 -2.558 -1.873 1.00 0.00 C ATOM 504 C ARG A 33 13.478 -3.512 -3.019 1.00 0.00 C ATOM 505 O ARG A 33 13.733 -4.696 -2.799 1.00 0.00 O ATOM 506 CB ARG A 33 11.634 -2.352 -1.772 1.00 0.00 C ATOM 507 CG ARG A 33 10.846 -3.644 -1.631 1.00 0.00 C ATOM 508 CD ARG A 33 9.406 -3.378 -1.216 1.00 0.00 C ATOM 509 NE ARG A 33 8.560 -4.558 -1.388 1.00 0.00 N ATOM 510 CZ ARG A 33 7.249 -4.501 -1.601 1.00 0.00 C ATOM 511 NH1 ARG A 33 6.633 -3.328 -1.671 1.00 0.00 N ATOM 512 NH2 ARG A 33 6.550 -5.620 -1.747 1.00 0.00 N ATOM 0 H ARG A 33 13.187 -0.472 -2.090 1.00 0.00 H new ATOM 0 HA ARG A 33 13.508 -3.005 -0.947 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.420 -1.712 -0.916 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.289 -1.822 -2.660 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.859 -4.184 -2.578 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.326 -4.285 -0.892 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.382 -3.063 -0.173 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.005 -2.555 -1.807 1.00 0.00 H new ATOM 0 HE ARG A 33 9.001 -5.477 -1.342 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.165 -2.465 -1.561 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.627 -3.289 -1.835 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.019 -6.524 -1.696 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.544 -5.575 -1.910 1.00 0.00 H new ATOM 526 N ASP A 34 13.475 -2.986 -4.241 1.00 0.00 N ATOM 527 CA ASP A 34 13.773 -3.792 -5.421 1.00 0.00 C ATOM 528 C ASP A 34 15.180 -4.380 -5.337 1.00 0.00 C ATOM 529 O ASP A 34 15.372 -5.583 -5.517 1.00 0.00 O ATOM 530 CB ASP A 34 13.636 -2.946 -6.689 1.00 0.00 C ATOM 531 CG ASP A 34 13.864 -3.754 -7.952 1.00 0.00 C ATOM 532 OD1 ASP A 34 12.896 -4.371 -8.445 1.00 0.00 O ATOM 533 OD2 ASP A 34 15.010 -3.769 -8.449 1.00 0.00 O ATOM 0 H ASP A 34 13.270 -2.007 -4.440 1.00 0.00 H new ATOM 0 HA ASP A 34 13.057 -4.613 -5.461 1.00 0.00 H new ATOM 0 HB2 ASP A 34 12.641 -2.502 -6.720 1.00 0.00 H new ATOM 0 HB3 ASP A 34 14.351 -2.124 -6.653 1.00 0.00 H new ATOM 538 N THR A 35 16.159 -3.523 -5.059 1.00 0.00 N ATOM 539 CA THR A 35 17.546 -3.957 -4.947 1.00 0.00 C ATOM 540 C THR A 35 17.690 -5.060 -3.904 1.00 0.00 C ATOM 541 O THR A 35 18.434 -6.022 -4.104 1.00 0.00 O ATOM 542 CB THR A 35 18.477 -2.784 -4.580 1.00 0.00 C ATOM 543 OG1 THR A 35 18.394 -1.762 -5.579 1.00 0.00 O ATOM 544 CG2 THR A 35 19.919 -3.252 -4.448 1.00 0.00 C ATOM 0 H THR A 35 16.016 -2.524 -4.907 1.00 0.00 H new ATOM 0 HA THR A 35 17.839 -4.344 -5.923 1.00 0.00 H new ATOM 0 HB THR A 35 18.154 -2.383 -3.619 1.00 0.00 H new ATOM 0 HG1 THR A 35 17.532 -1.301 -5.505 1.00 0.00 H new ATOM 0 HG21 THR A 35 20.554 -2.405 -4.189 1.00 0.00 H new ATOM 0 HG22 THR A 35 19.986 -4.008 -3.666 1.00 0.00 H new ATOM 0 HG23 THR A 35 20.251 -3.678 -5.395 1.00 0.00 H new ATOM 552 N CYS A 36 16.975 -4.918 -2.793 1.00 0.00 N ATOM 553 CA CYS A 36 17.021 -5.911 -1.726 1.00 0.00 C ATOM 554 C CYS A 36 16.505 -7.256 -2.224 1.00 0.00 C ATOM 555 O CYS A 36 17.085 -8.303 -1.930 1.00 0.00 O ATOM 556 CB CYS A 36 16.195 -5.446 -0.524 1.00 0.00 C ATOM 557 SG CYS A 36 16.217 -6.594 0.872 1.00 0.00 S ATOM 0 H CYS A 36 16.358 -4.127 -2.608 1.00 0.00 H new ATOM 0 HA CYS A 36 18.059 -6.028 -1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 36 16.570 -4.478 -0.191 1.00 0.00 H new ATOM 0 HB3 CYS A 36 15.163 -5.296 -0.842 1.00 0.00 H new ATOM 0 HG CYS A 36 16.556 -7.778 0.455 1.00 0.00 H new ATOM 563 N ILE A 37 15.411 -7.222 -2.979 1.00 0.00 N ATOM 564 CA ILE A 37 14.822 -8.439 -3.526 1.00 0.00 C ATOM 565 C ILE A 37 15.785 -9.114 -4.499 1.00 0.00 C ATOM 566 O ILE A 37 15.814 -10.339 -4.612 1.00 0.00 O ATOM 567 CB ILE A 37 13.491 -8.144 -4.250 1.00 0.00 C ATOM 568 CG1 ILE A 37 12.478 -7.540 -3.275 1.00 0.00 C ATOM 569 CG2 ILE A 37 12.932 -9.411 -4.881 1.00 0.00 C ATOM 570 CD1 ILE A 37 11.238 -6.991 -3.947 1.00 0.00 C ATOM 0 H ILE A 37 14.915 -6.365 -3.226 1.00 0.00 H new ATOM 0 HA ILE A 37 14.624 -9.107 -2.688 1.00 0.00 H new ATOM 0 HB ILE A 37 13.683 -7.422 -5.044 1.00 0.00 H new ATOM 0 HG12 ILE A 37 12.182 -8.302 -2.554 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.960 -6.740 -2.713 1.00 0.00 H new ATOM 0 HG21 ILE A 37 11.994 -9.182 -5.386 1.00 0.00 H new ATOM 0 HG22 ILE A 37 13.647 -9.804 -5.604 1.00 0.00 H new ATOM 0 HG23 ILE A 37 12.754 -10.156 -4.105 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.567 -6.580 -3.193 1.00 0.00 H new ATOM 0 HD12 ILE A 37 11.521 -6.205 -4.647 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.731 -7.792 -4.486 1.00 0.00 H new ATOM 582 N LEU A 38 16.572 -8.304 -5.199 1.00 0.00 N ATOM 583 CA LEU A 38 17.539 -8.823 -6.161 1.00 0.00 C ATOM 584 C LEU A 38 18.673 -9.554 -5.444 1.00 0.00 C ATOM 585 O LEU A 38 19.079 -10.642 -5.853 1.00 0.00 O ATOM 586 CB LEU A 38 18.101 -7.675 -7.013 1.00 0.00 C ATOM 587 CG LEU A 38 18.622 -8.065 -8.405 1.00 0.00 C ATOM 588 CD1 LEU A 38 19.856 -8.949 -8.299 1.00 0.00 C ATOM 589 CD2 LEU A 38 17.534 -8.759 -9.213 1.00 0.00 C ATOM 0 H LEU A 38 16.560 -7.287 -5.119 1.00 0.00 H new ATOM 0 HA LEU A 38 17.032 -9.534 -6.814 1.00 0.00 H new ATOM 0 HB2 LEU A 38 17.321 -6.924 -7.136 1.00 0.00 H new ATOM 0 HB3 LEU A 38 18.914 -7.203 -6.461 1.00 0.00 H new ATOM 0 HG LEU A 38 18.906 -7.150 -8.925 1.00 0.00 H new ATOM 0 HD11 LEU A 38 20.204 -9.210 -9.299 1.00 0.00 H new ATOM 0 HD12 LEU A 38 20.643 -8.413 -7.770 1.00 0.00 H new ATOM 0 HD13 LEU A 38 19.606 -9.859 -7.753 1.00 0.00 H new ATOM 0 HD21 LEU A 38 17.925 -9.026 -10.195 1.00 0.00 H new ATOM 0 HD22 LEU A 38 17.213 -9.661 -8.692 1.00 0.00 H new ATOM 0 HD23 LEU A 38 16.684 -8.087 -9.331 1.00 0.00 H new ATOM 601 N PHE A 39 19.173 -8.951 -4.370 1.00 0.00 N ATOM 602 CA PHE A 39 20.267 -9.538 -3.598 1.00 0.00 C ATOM 603 C PHE A 39 19.782 -10.687 -2.720 1.00 0.00 C ATOM 604 O PHE A 39 20.077 -11.852 -2.989 1.00 0.00 O ATOM 605 CB PHE A 39 20.932 -8.472 -2.727 1.00 0.00 C ATOM 606 CG PHE A 39 22.046 -7.738 -3.417 1.00 0.00 C ATOM 607 CD1 PHE A 39 21.782 -6.626 -4.201 1.00 0.00 C ATOM 608 CD2 PHE A 39 23.359 -8.159 -3.277 1.00 0.00 C ATOM 609 CE1 PHE A 39 22.808 -5.949 -4.834 1.00 0.00 C ATOM 610 CE2 PHE A 39 24.388 -7.486 -3.907 1.00 0.00 C ATOM 611 CZ PHE A 39 24.111 -6.379 -4.687 1.00 0.00 C ATOM 0 H PHE A 39 18.839 -8.056 -4.013 1.00 0.00 H new ATOM 0 HA PHE A 39 20.993 -9.935 -4.308 1.00 0.00 H new ATOM 0 HB2 PHE A 39 20.177 -7.753 -2.409 1.00 0.00 H new ATOM 0 HB3 PHE A 39 21.323 -8.944 -1.826 1.00 0.00 H new ATOM 0 HD1 PHE A 39 20.764 -6.285 -4.319 1.00 0.00 H new ATOM 0 HD2 PHE A 39 23.580 -9.023 -2.668 1.00 0.00 H new ATOM 0 HE1 PHE A 39 22.590 -5.084 -5.443 1.00 0.00 H new ATOM 0 HE2 PHE A 39 25.407 -7.824 -3.790 1.00 0.00 H new ATOM 0 HZ PHE A 39 24.913 -5.851 -5.181 1.00 0.00 H new ATOM 621 N ASN A 40 19.037 -10.352 -1.672 1.00 0.00 N ATOM 622 CA ASN A 40 18.526 -11.356 -0.744 1.00 0.00 C ATOM 623 C ASN A 40 17.369 -12.140 -1.353 1.00 0.00 C ATOM 624 O ASN A 40 17.473 -13.347 -1.570 1.00 0.00 O ATOM 625 CB ASN A 40 18.076 -10.690 0.558 1.00 0.00 C ATOM 626 CG ASN A 40 19.195 -9.921 1.232 1.00 0.00 C ATOM 627 OD1 ASN A 40 19.942 -10.469 2.042 1.00 0.00 O ATOM 628 ND2 ASN A 40 19.317 -8.640 0.900 1.00 0.00 N ATOM 0 H ASN A 40 18.773 -9.394 -1.443 1.00 0.00 H new ATOM 0 HA ASN A 40 19.334 -12.056 -0.532 1.00 0.00 H new ATOM 0 HB2 ASN A 40 17.248 -10.012 0.349 1.00 0.00 H new ATOM 0 HB3 ASN A 40 17.700 -11.452 1.241 1.00 0.00 H new ATOM 0 HD21 ASN A 40 20.052 -8.072 1.321 1.00 0.00 H new ATOM 0 HD22 ASN A 40 18.676 -8.225 0.224 1.00 0.00 H new ATOM 635 N GLY A 41 16.269 -11.447 -1.629 1.00 0.00 N ATOM 636 CA GLY A 41 15.108 -12.102 -2.203 1.00 0.00 C ATOM 637 C GLY A 41 13.813 -11.648 -1.560 1.00 0.00 C ATOM 638 O GLY A 41 13.827 -10.974 -0.529 1.00 0.00 O ATOM 0 H GLY A 41 16.161 -10.446 -1.466 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.071 -11.898 -3.273 1.00 0.00 H new ATOM 0 HA3 GLY A 41 15.209 -13.181 -2.088 1.00 0.00 H new ATOM 642 N GLN A 42 12.691 -12.016 -2.169 1.00 0.00 N ATOM 643 CA GLN A 42 11.382 -11.644 -1.647 1.00 0.00 C ATOM 644 C GLN A 42 10.805 -12.761 -0.783 1.00 0.00 C ATOM 645 O GLN A 42 9.684 -12.658 -0.284 1.00 0.00 O ATOM 646 CB GLN A 42 10.425 -11.324 -2.798 1.00 0.00 C ATOM 647 CG GLN A 42 10.170 -12.502 -3.724 1.00 0.00 C ATOM 648 CD GLN A 42 9.175 -12.179 -4.821 1.00 0.00 C ATOM 649 OE1 GLN A 42 8.284 -11.349 -4.642 1.00 0.00 O ATOM 650 NE2 GLN A 42 9.321 -12.837 -5.966 1.00 0.00 N ATOM 0 H GLN A 42 12.662 -12.571 -3.024 1.00 0.00 H new ATOM 0 HA GLN A 42 11.502 -10.756 -1.027 1.00 0.00 H new ATOM 0 HB2 GLN A 42 9.475 -10.985 -2.385 1.00 0.00 H new ATOM 0 HB3 GLN A 42 10.833 -10.497 -3.380 1.00 0.00 H new ATOM 0 HG2 GLN A 42 11.112 -12.816 -4.174 1.00 0.00 H new ATOM 0 HG3 GLN A 42 9.800 -13.345 -3.140 1.00 0.00 H new ATOM 0 HE21 GLN A 42 10.074 -13.517 -6.071 1.00 0.00 H new ATOM 0 HE22 GLN A 42 8.680 -12.662 -6.740 1.00 0.00 H new ATOM 659 N ASP A 43 11.581 -13.827 -0.608 1.00 0.00 N ATOM 660 CA ASP A 43 11.150 -14.967 0.194 1.00 0.00 C ATOM 661 C ASP A 43 11.834 -14.968 1.558 1.00 0.00 C ATOM 662 O ASP A 43 11.573 -15.836 2.391 1.00 0.00 O ATOM 663 CB ASP A 43 11.454 -16.276 -0.538 1.00 0.00 C ATOM 664 CG ASP A 43 10.744 -16.373 -1.874 1.00 0.00 C ATOM 665 OD1 ASP A 43 11.228 -15.760 -2.849 1.00 0.00 O ATOM 666 OD2 ASP A 43 9.706 -17.063 -1.946 1.00 0.00 O ATOM 0 H ASP A 43 12.513 -13.925 -1.012 1.00 0.00 H new ATOM 0 HA ASP A 43 10.074 -14.882 0.347 1.00 0.00 H new ATOM 0 HB2 ASP A 43 12.529 -16.359 -0.695 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.157 -17.117 0.089 1.00 0.00 H new ATOM 671 N SER A 44 12.711 -13.993 1.779 1.00 0.00 N ATOM 672 CA SER A 44 13.429 -13.886 3.044 1.00 0.00 C ATOM 673 C SER A 44 12.522 -13.333 4.138 1.00 0.00 C ATOM 674 O SER A 44 12.125 -14.055 5.052 1.00 0.00 O ATOM 675 CB SER A 44 14.658 -12.990 2.881 1.00 0.00 C ATOM 676 OG SER A 44 15.540 -13.504 1.897 1.00 0.00 O ATOM 0 H SER A 44 12.941 -13.267 1.100 1.00 0.00 H new ATOM 0 HA SER A 44 13.753 -14.885 3.337 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.344 -11.984 2.602 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.180 -12.908 3.834 1.00 0.00 H new ATOM 0 HG SER A 44 16.433 -13.120 2.025 1.00 0.00 H new ATOM 682 N GLU A 45 12.197 -12.049 4.036 1.00 0.00 N ATOM 683 CA GLU A 45 11.336 -11.393 5.013 1.00 0.00 C ATOM 684 C GLU A 45 10.224 -10.618 4.318 1.00 0.00 C ATOM 685 O GLU A 45 9.603 -9.736 4.912 1.00 0.00 O ATOM 686 CB GLU A 45 12.154 -10.446 5.894 1.00 0.00 C ATOM 687 CG GLU A 45 13.124 -11.160 6.821 1.00 0.00 C ATOM 688 CD GLU A 45 12.429 -12.129 7.758 1.00 0.00 C ATOM 689 OE1 GLU A 45 11.688 -11.663 8.650 1.00 0.00 O ATOM 690 OE2 GLU A 45 12.626 -13.352 7.601 1.00 0.00 O ATOM 0 H GLU A 45 12.518 -11.440 3.284 1.00 0.00 H new ATOM 0 HA GLU A 45 10.887 -12.164 5.639 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.712 -9.761 5.256 1.00 0.00 H new ATOM 0 HB3 GLU A 45 11.473 -9.840 6.492 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.859 -11.701 6.225 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.670 -10.422 7.408 1.00 0.00 H new ATOM 697 N LYS A 46 9.983 -10.954 3.053 1.00 0.00 N ATOM 698 CA LYS A 46 8.950 -10.292 2.260 1.00 0.00 C ATOM 699 C LYS A 46 9.266 -8.810 2.083 1.00 0.00 C ATOM 700 O LYS A 46 8.465 -8.058 1.527 1.00 0.00 O ATOM 701 CB LYS A 46 7.575 -10.460 2.909 1.00 0.00 C ATOM 702 CG LYS A 46 7.016 -11.873 2.816 1.00 0.00 C ATOM 703 CD LYS A 46 7.789 -12.849 3.692 1.00 0.00 C ATOM 704 CE LYS A 46 7.196 -14.248 3.626 1.00 0.00 C ATOM 705 NZ LYS A 46 7.994 -15.228 4.414 1.00 0.00 N ATOM 0 H LYS A 46 10.491 -11.684 2.553 1.00 0.00 H new ATOM 0 HA LYS A 46 8.932 -10.764 1.277 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.643 -10.175 3.959 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.875 -9.771 2.436 1.00 0.00 H new ATOM 0 HG2 LYS A 46 5.968 -11.869 3.115 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.051 -12.210 1.780 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.831 -12.879 3.373 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.781 -12.498 4.724 1.00 0.00 H new ATOM 0 HE2 LYS A 46 6.173 -14.227 4.002 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.147 -14.573 2.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 7.557 -16.169 4.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 8.963 -15.268 4.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 8.020 -14.933 5.411 1.00 0.00 H new ATOM 719 N CYS A 47 10.442 -8.399 2.556 1.00 0.00 N ATOM 720 CA CYS A 47 10.871 -7.008 2.455 1.00 0.00 C ATOM 721 C CYS A 47 9.817 -6.067 3.033 1.00 0.00 C ATOM 722 O CYS A 47 9.732 -4.901 2.646 1.00 0.00 O ATOM 723 CB CYS A 47 11.155 -6.645 0.996 1.00 0.00 C ATOM 724 SG CYS A 47 12.554 -7.534 0.275 1.00 0.00 S ATOM 0 H CYS A 47 11.115 -9.013 3.014 1.00 0.00 H new ATOM 0 HA CYS A 47 11.787 -6.894 3.035 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.264 -6.848 0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 47 11.345 -5.574 0.929 1.00 0.00 H new ATOM 0 HG CYS A 47 13.666 -6.992 0.676 1.00 0.00 H new ATOM 730 N LYS A 48 9.021 -6.579 3.969 1.00 0.00 N ATOM 731 CA LYS A 48 7.972 -5.784 4.599 1.00 0.00 C ATOM 732 C LYS A 48 8.567 -4.615 5.375 1.00 0.00 C ATOM 733 O LYS A 48 7.873 -3.649 5.688 1.00 0.00 O ATOM 734 CB LYS A 48 7.129 -6.654 5.535 1.00 0.00 C ATOM 735 CG LYS A 48 7.920 -7.266 6.681 1.00 0.00 C ATOM 736 CD LYS A 48 7.011 -7.983 7.668 1.00 0.00 C ATOM 737 CE LYS A 48 6.135 -7.007 8.437 1.00 0.00 C ATOM 738 NZ LYS A 48 5.173 -7.710 9.330 1.00 0.00 N ATOM 0 H LYS A 48 9.083 -7.539 4.307 1.00 0.00 H new ATOM 0 HA LYS A 48 7.332 -5.388 3.810 1.00 0.00 H new ATOM 0 HB2 LYS A 48 6.319 -6.051 5.946 1.00 0.00 H new ATOM 0 HB3 LYS A 48 6.668 -7.454 4.956 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.653 -7.968 6.284 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.476 -6.484 7.199 1.00 0.00 H new ATOM 0 HD2 LYS A 48 6.381 -8.693 7.133 1.00 0.00 H new ATOM 0 HD3 LYS A 48 7.616 -8.558 8.368 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.764 -6.345 9.031 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.586 -6.380 7.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.594 -7.010 9.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.555 -8.323 8.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.697 -8.289 10.017 1.00 0.00 H new ATOM 752 N GLU A 49 9.856 -4.710 5.683 1.00 0.00 N ATOM 753 CA GLU A 49 10.543 -3.661 6.420 1.00 0.00 C ATOM 754 C GLU A 49 10.523 -2.350 5.643 1.00 0.00 C ATOM 755 O GLU A 49 10.268 -1.287 6.209 1.00 0.00 O ATOM 756 CB GLU A 49 11.985 -4.080 6.704 1.00 0.00 C ATOM 757 CG GLU A 49 12.097 -5.316 7.581 1.00 0.00 C ATOM 758 CD GLU A 49 13.534 -5.684 7.889 1.00 0.00 C ATOM 759 OE1 GLU A 49 14.152 -6.400 7.072 1.00 0.00 O ATOM 760 OE2 GLU A 49 14.043 -5.258 8.948 1.00 0.00 O ATOM 0 H GLU A 49 10.445 -5.504 5.432 1.00 0.00 H new ATOM 0 HA GLU A 49 10.022 -3.507 7.365 1.00 0.00 H new ATOM 0 HB2 GLU A 49 12.493 -4.268 5.758 1.00 0.00 H new ATOM 0 HB3 GLU A 49 12.507 -3.254 7.187 1.00 0.00 H new ATOM 0 HG2 GLU A 49 11.562 -5.144 8.515 1.00 0.00 H new ATOM 0 HG3 GLU A 49 11.610 -6.155 7.084 1.00 0.00 H new ATOM 767 N PHE A 50 10.791 -2.434 4.343 1.00 0.00 N ATOM 768 CA PHE A 50 10.801 -1.253 3.488 1.00 0.00 C ATOM 769 C PHE A 50 9.395 -0.681 3.331 1.00 0.00 C ATOM 770 O PHE A 50 9.207 0.536 3.314 1.00 0.00 O ATOM 771 CB PHE A 50 11.383 -1.596 2.116 1.00 0.00 C ATOM 772 CG PHE A 50 12.839 -1.969 2.155 1.00 0.00 C ATOM 773 CD1 PHE A 50 13.818 -0.993 2.064 1.00 0.00 C ATOM 774 CD2 PHE A 50 13.226 -3.292 2.284 1.00 0.00 C ATOM 775 CE1 PHE A 50 15.158 -1.330 2.100 1.00 0.00 C ATOM 776 CE2 PHE A 50 14.565 -3.636 2.320 1.00 0.00 C ATOM 777 CZ PHE A 50 15.532 -2.654 2.228 1.00 0.00 C ATOM 0 H PHE A 50 11.004 -3.307 3.860 1.00 0.00 H new ATOM 0 HA PHE A 50 11.428 -0.498 3.962 1.00 0.00 H new ATOM 0 HB2 PHE A 50 10.816 -2.422 1.687 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.253 -0.742 1.452 1.00 0.00 H new ATOM 0 HD1 PHE A 50 13.531 0.043 1.964 1.00 0.00 H new ATOM 0 HD2 PHE A 50 12.474 -4.064 2.357 1.00 0.00 H new ATOM 0 HE1 PHE A 50 15.912 -0.560 2.028 1.00 0.00 H new ATOM 0 HE2 PHE A 50 14.854 -4.672 2.420 1.00 0.00 H new ATOM 0 HZ PHE A 50 16.578 -2.920 2.256 1.00 0.00 H new ATOM 787 N ILE A 51 8.409 -1.568 3.217 1.00 0.00 N ATOM 788 CA ILE A 51 7.020 -1.152 3.063 1.00 0.00 C ATOM 789 C ILE A 51 6.552 -0.349 4.276 1.00 0.00 C ATOM 790 O ILE A 51 6.144 0.808 4.152 1.00 0.00 O ATOM 791 CB ILE A 51 6.089 -2.366 2.873 1.00 0.00 C ATOM 792 CG1 ILE A 51 6.528 -3.189 1.659 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.645 -1.907 2.715 1.00 0.00 C ATOM 794 CD1 ILE A 51 5.819 -4.522 1.541 1.00 0.00 C ATOM 0 H ILE A 51 8.548 -2.578 3.229 1.00 0.00 H new ATOM 0 HA ILE A 51 6.971 -0.524 2.173 1.00 0.00 H new ATOM 0 HB ILE A 51 6.155 -2.997 3.759 1.00 0.00 H new ATOM 0 HG12 ILE A 51 6.348 -2.610 0.753 1.00 0.00 H new ATOM 0 HG13 ILE A 51 7.603 -3.362 1.718 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.000 -2.775 2.582 1.00 0.00 H new ATOM 0 HG22 ILE A 51 4.338 -1.360 3.606 1.00 0.00 H new ATOM 0 HG23 ILE A 51 4.563 -1.257 1.844 1.00 0.00 H new ATOM 0 HD11 ILE A 51 6.181 -5.050 0.658 1.00 0.00 H new ATOM 0 HD12 ILE A 51 6.020 -5.121 2.429 1.00 0.00 H new ATOM 0 HD13 ILE A 51 4.745 -4.356 1.450 1.00 0.00 H new ATOM 806 N GLU A 52 6.614 -0.977 5.448 1.00 0.00 N ATOM 807 CA GLU A 52 6.201 -0.332 6.690 1.00 0.00 C ATOM 808 C GLU A 52 6.982 0.958 6.923 1.00 0.00 C ATOM 809 O GLU A 52 6.416 1.971 7.335 1.00 0.00 O ATOM 810 CB GLU A 52 6.401 -1.283 7.872 1.00 0.00 C ATOM 811 CG GLU A 52 5.522 -2.523 7.814 1.00 0.00 C ATOM 812 CD GLU A 52 4.044 -2.195 7.893 1.00 0.00 C ATOM 813 OE1 GLU A 52 3.526 -2.054 9.022 1.00 0.00 O ATOM 814 OE2 GLU A 52 3.402 -2.079 6.827 1.00 0.00 O ATOM 0 H GLU A 52 6.947 -1.934 5.563 1.00 0.00 H new ATOM 0 HA GLU A 52 5.143 -0.083 6.605 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.446 -1.591 7.907 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.196 -0.746 8.798 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.722 -3.062 6.888 1.00 0.00 H new ATOM 0 HG3 GLU A 52 5.787 -3.190 8.635 1.00 0.00 H new ATOM 821 N LYS A 53 8.287 0.912 6.660 1.00 0.00 N ATOM 822 CA LYS A 53 9.141 2.083 6.841 1.00 0.00 C ATOM 823 C LYS A 53 8.677 3.229 5.949 1.00 0.00 C ATOM 824 O LYS A 53 8.761 4.397 6.327 1.00 0.00 O ATOM 825 CB LYS A 53 10.601 1.739 6.532 1.00 0.00 C ATOM 826 CG LYS A 53 11.555 2.903 6.755 1.00 0.00 C ATOM 827 CD LYS A 53 12.990 2.539 6.403 1.00 0.00 C ATOM 828 CE LYS A 53 13.649 1.705 7.493 1.00 0.00 C ATOM 829 NZ LYS A 53 13.095 0.326 7.560 1.00 0.00 N ATOM 0 H LYS A 53 8.773 0.081 6.323 1.00 0.00 H new ATOM 0 HA LYS A 53 9.068 2.397 7.882 1.00 0.00 H new ATOM 0 HB2 LYS A 53 10.909 0.901 7.157 1.00 0.00 H new ATOM 0 HB3 LYS A 53 10.678 1.409 5.496 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.238 3.753 6.151 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.506 3.217 7.798 1.00 0.00 H new ATOM 0 HD2 LYS A 53 13.004 1.985 5.464 1.00 0.00 H new ATOM 0 HD3 LYS A 53 13.567 3.450 6.244 1.00 0.00 H new ATOM 0 HE2 LYS A 53 14.722 1.655 7.310 1.00 0.00 H new ATOM 0 HE3 LYS A 53 13.512 2.196 8.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 13.852 -0.340 7.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 12.344 0.288 8.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 12.701 0.065 6.634 1.00 0.00 H new ATOM 843 N TYR A 54 8.192 2.885 4.760 1.00 0.00 N ATOM 844 CA TYR A 54 7.703 3.882 3.818 1.00 0.00 C ATOM 845 C TYR A 54 6.466 4.578 4.372 1.00 0.00 C ATOM 846 O TYR A 54 6.462 5.790 4.579 1.00 0.00 O ATOM 847 CB TYR A 54 7.372 3.221 2.475 1.00 0.00 C ATOM 848 CG TYR A 54 6.726 4.151 1.467 1.00 0.00 C ATOM 849 CD1 TYR A 54 5.353 4.378 1.479 1.00 0.00 C ATOM 850 CD2 TYR A 54 7.488 4.797 0.501 1.00 0.00 C ATOM 851 CE1 TYR A 54 4.760 5.222 0.559 1.00 0.00 C ATOM 852 CE2 TYR A 54 6.901 5.643 -0.421 1.00 0.00 C ATOM 853 CZ TYR A 54 5.539 5.852 -0.388 1.00 0.00 C ATOM 854 OH TYR A 54 4.954 6.692 -1.307 1.00 0.00 O ATOM 0 H TYR A 54 8.128 1.923 4.427 1.00 0.00 H new ATOM 0 HA TYR A 54 8.485 4.626 3.666 1.00 0.00 H new ATOM 0 HB2 TYR A 54 8.289 2.818 2.045 1.00 0.00 H new ATOM 0 HB3 TYR A 54 6.706 2.377 2.653 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.740 3.886 2.220 1.00 0.00 H new ATOM 0 HD2 TYR A 54 8.555 4.636 0.470 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.693 5.387 0.582 1.00 0.00 H new ATOM 0 HE2 TYR A 54 7.507 6.139 -1.165 1.00 0.00 H new ATOM 0 HH TYR A 54 4.141 7.082 -0.923 1.00 0.00 H new ATOM 864 N LYS A 55 5.421 3.794 4.613 1.00 0.00 N ATOM 865 CA LYS A 55 4.168 4.324 5.138 1.00 0.00 C ATOM 866 C LYS A 55 4.385 5.122 6.422 1.00 0.00 C ATOM 867 O LYS A 55 3.656 6.072 6.698 1.00 0.00 O ATOM 868 CB LYS A 55 3.182 3.184 5.400 1.00 0.00 C ATOM 869 CG LYS A 55 2.618 2.559 4.134 1.00 0.00 C ATOM 870 CD LYS A 55 1.639 1.436 4.449 1.00 0.00 C ATOM 871 CE LYS A 55 0.437 1.941 5.234 1.00 0.00 C ATOM 872 NZ LYS A 55 -0.313 2.991 4.491 1.00 0.00 N ATOM 0 H LYS A 55 5.417 2.787 4.453 1.00 0.00 H new ATOM 0 HA LYS A 55 3.757 4.999 4.387 1.00 0.00 H new ATOM 0 HB2 LYS A 55 3.681 2.411 5.985 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.358 3.560 6.007 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.116 3.325 3.543 1.00 0.00 H new ATOM 0 HG3 LYS A 55 3.434 2.170 3.525 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.300 0.977 3.520 1.00 0.00 H new ATOM 0 HD3 LYS A 55 2.147 0.660 5.021 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.229 1.107 5.454 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.771 2.343 6.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.226 3.162 4.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.241 3.871 4.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.478 2.674 3.514 1.00 0.00 H new ATOM 886 N GLU A 56 5.393 4.736 7.198 1.00 0.00 N ATOM 887 CA GLU A 56 5.687 5.409 8.460 1.00 0.00 C ATOM 888 C GLU A 56 6.419 6.734 8.240 1.00 0.00 C ATOM 889 O GLU A 56 6.132 7.727 8.906 1.00 0.00 O ATOM 890 CB GLU A 56 6.522 4.492 9.361 1.00 0.00 C ATOM 891 CG GLU A 56 6.708 5.017 10.779 1.00 0.00 C ATOM 892 CD GLU A 56 7.802 6.062 10.884 1.00 0.00 C ATOM 893 OE1 GLU A 56 8.990 5.686 10.822 1.00 0.00 O ATOM 894 OE2 GLU A 56 7.469 7.257 11.031 1.00 0.00 O ATOM 0 H GLU A 56 6.019 3.962 6.976 1.00 0.00 H new ATOM 0 HA GLU A 56 4.737 5.632 8.946 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.045 3.513 9.407 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.502 4.348 8.907 1.00 0.00 H new ATOM 0 HG2 GLU A 56 5.769 5.446 11.128 1.00 0.00 H new ATOM 0 HG3 GLU A 56 6.944 4.184 11.441 1.00 0.00 H new ATOM 901 N CYS A 57 7.362 6.748 7.308 1.00 0.00 N ATOM 902 CA CYS A 57 8.135 7.954 7.027 1.00 0.00 C ATOM 903 C CYS A 57 7.419 8.878 6.044 1.00 0.00 C ATOM 904 O CYS A 57 7.847 10.013 5.833 1.00 0.00 O ATOM 905 CB CYS A 57 9.513 7.580 6.476 1.00 0.00 C ATOM 906 SG CYS A 57 10.529 6.613 7.617 1.00 0.00 S ATOM 0 H CYS A 57 7.611 5.942 6.735 1.00 0.00 H new ATOM 0 HA CYS A 57 8.249 8.494 7.967 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.382 7.013 5.554 1.00 0.00 H new ATOM 0 HB3 CYS A 57 10.048 8.493 6.215 1.00 0.00 H new ATOM 0 HG CYS A 57 10.202 5.358 7.532 1.00 0.00 H new ATOM 912 N MET A 58 6.334 8.397 5.443 1.00 0.00 N ATOM 913 CA MET A 58 5.596 9.194 4.467 1.00 0.00 C ATOM 914 C MET A 58 4.282 9.751 5.018 1.00 0.00 C ATOM 915 O MET A 58 3.925 10.893 4.730 1.00 0.00 O ATOM 916 CB MET A 58 5.325 8.368 3.209 1.00 0.00 C ATOM 917 CG MET A 58 6.587 7.968 2.461 1.00 0.00 C ATOM 918 SD MET A 58 7.558 9.391 1.925 1.00 0.00 S ATOM 919 CE MET A 58 8.976 8.580 1.189 1.00 0.00 C ATOM 0 H MET A 58 5.949 7.468 5.612 1.00 0.00 H new ATOM 0 HA MET A 58 6.225 10.050 4.223 1.00 0.00 H new ATOM 0 HB2 MET A 58 4.776 7.468 3.486 1.00 0.00 H new ATOM 0 HB3 MET A 58 4.682 8.940 2.540 1.00 0.00 H new ATOM 0 HG2 MET A 58 7.200 7.336 3.103 1.00 0.00 H new ATOM 0 HG3 MET A 58 6.315 7.370 1.591 1.00 0.00 H new ATOM 0 HE1 MET A 58 9.669 9.331 0.811 1.00 0.00 H new ATOM 0 HE2 MET A 58 9.477 7.970 1.941 1.00 0.00 H new ATOM 0 HE3 MET A 58 8.646 7.945 0.367 1.00 0.00 H new ATOM 929 N LYS A 59 3.558 8.955 5.808 1.00 0.00 N ATOM 930 CA LYS A 59 2.275 9.402 6.356 1.00 0.00 C ATOM 931 C LYS A 59 2.436 10.634 7.245 1.00 0.00 C ATOM 932 O LYS A 59 1.450 11.260 7.633 1.00 0.00 O ATOM 933 CB LYS A 59 1.583 8.271 7.123 1.00 0.00 C ATOM 934 CG LYS A 59 1.811 8.289 8.629 1.00 0.00 C ATOM 935 CD LYS A 59 3.268 8.056 8.986 1.00 0.00 C ATOM 936 CE LYS A 59 3.497 8.151 10.485 1.00 0.00 C ATOM 937 NZ LYS A 59 2.772 7.083 11.227 1.00 0.00 N ATOM 0 H LYS A 59 3.833 8.011 6.080 1.00 0.00 H new ATOM 0 HA LYS A 59 1.645 9.684 5.513 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.511 8.323 6.931 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.931 7.317 6.728 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.488 9.248 9.033 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.195 7.521 9.098 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.578 7.073 8.631 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.891 8.790 8.475 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.564 8.078 10.694 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.168 9.127 10.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.085 7.076 12.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.749 7.266 11.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.975 6.160 10.793 1.00 0.00 H new ATOM 951 N GLY A 60 3.680 10.978 7.567 1.00 0.00 N ATOM 952 CA GLY A 60 3.932 12.136 8.404 1.00 0.00 C ATOM 953 C GLY A 60 3.933 13.432 7.615 1.00 0.00 C ATOM 954 O GLY A 60 4.466 14.443 8.072 1.00 0.00 O ATOM 0 H GLY A 60 4.515 10.477 7.264 1.00 0.00 H new ATOM 0 HA2 GLY A 60 3.172 12.189 9.184 1.00 0.00 H new ATOM 0 HA3 GLY A 60 4.894 12.017 8.903 1.00 0.00 H new ATOM 958 N TYR A 61 3.333 13.401 6.428 1.00 0.00 N ATOM 959 CA TYR A 61 3.270 14.582 5.572 1.00 0.00 C ATOM 960 C TYR A 61 1.975 14.605 4.764 1.00 0.00 C ATOM 961 O TYR A 61 1.445 15.674 4.456 1.00 0.00 O ATOM 962 CB TYR A 61 4.473 14.615 4.629 1.00 0.00 C ATOM 963 CG TYR A 61 4.530 15.859 3.769 1.00 0.00 C ATOM 964 CD1 TYR A 61 5.032 17.052 4.274 1.00 0.00 C ATOM 965 CD2 TYR A 61 4.081 15.839 2.455 1.00 0.00 C ATOM 966 CE1 TYR A 61 5.083 18.191 3.493 1.00 0.00 C ATOM 967 CE2 TYR A 61 4.128 16.975 1.668 1.00 0.00 C ATOM 968 CZ TYR A 61 4.630 18.147 2.191 1.00 0.00 C ATOM 969 OH TYR A 61 4.677 19.279 1.411 1.00 0.00 O ATOM 0 H TYR A 61 2.884 12.572 6.038 1.00 0.00 H new ATOM 0 HA TYR A 61 3.291 15.464 6.212 1.00 0.00 H new ATOM 0 HB2 TYR A 61 5.388 14.547 5.217 1.00 0.00 H new ATOM 0 HB3 TYR A 61 4.443 13.737 3.983 1.00 0.00 H new ATOM 0 HD1 TYR A 61 5.388 17.090 5.293 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.689 14.922 2.041 1.00 0.00 H new ATOM 0 HE1 TYR A 61 5.476 19.111 3.900 1.00 0.00 H new ATOM 0 HE2 TYR A 61 3.773 16.944 0.648 1.00 0.00 H new ATOM 0 HH TYR A 61 4.321 19.078 0.520 1.00 0.00 H new ATOM 979 N GLY A 62 1.471 13.424 4.422 1.00 0.00 N ATOM 980 CA GLY A 62 0.244 13.337 3.650 1.00 0.00 C ATOM 981 C GLY A 62 0.476 13.569 2.169 1.00 0.00 C ATOM 982 O GLY A 62 0.759 14.691 1.748 1.00 0.00 O ATOM 0 H GLY A 62 1.889 12.526 4.665 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.205 12.354 3.795 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -0.470 14.072 4.023 1.00 0.00 H new ATOM 986 N PHE A 63 0.357 12.508 1.376 1.00 0.00 N ATOM 987 CA PHE A 63 0.559 12.608 -0.066 1.00 0.00 C ATOM 988 C PHE A 63 -0.526 11.856 -0.828 1.00 0.00 C ATOM 989 O PHE A 63 -0.922 12.257 -1.923 1.00 0.00 O ATOM 990 CB PHE A 63 1.940 12.067 -0.447 1.00 0.00 C ATOM 991 CG PHE A 63 2.097 10.593 -0.204 1.00 0.00 C ATOM 992 CD1 PHE A 63 2.268 10.103 1.081 1.00 0.00 C ATOM 993 CD2 PHE A 63 2.073 9.698 -1.261 1.00 0.00 C ATOM 994 CE1 PHE A 63 2.409 8.748 1.307 1.00 0.00 C ATOM 995 CE2 PHE A 63 2.216 8.342 -1.041 1.00 0.00 C ATOM 996 CZ PHE A 63 2.384 7.866 0.245 1.00 0.00 C ATOM 0 H PHE A 63 0.122 11.572 1.706 1.00 0.00 H new ATOM 0 HA PHE A 63 0.500 13.661 -0.341 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.124 12.274 -1.501 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.700 12.603 0.121 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.291 10.789 1.915 1.00 0.00 H new ATOM 0 HD2 PHE A 63 1.941 10.065 -2.268 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.539 8.379 2.314 1.00 0.00 H new ATOM 0 HE2 PHE A 63 2.197 7.654 -1.874 1.00 0.00 H new ATOM 0 HZ PHE A 63 2.496 6.806 0.419 1.00 0.00 H new ATOM 1006 N GLU A 64 -1.003 10.766 -0.240 1.00 0.00 N ATOM 1007 CA GLU A 64 -2.046 9.955 -0.862 1.00 0.00 C ATOM 1008 C GLU A 64 -2.635 8.960 0.133 1.00 0.00 C ATOM 1009 O GLU A 64 -3.815 8.618 0.054 1.00 0.00 O ATOM 1010 CB GLU A 64 -1.491 9.210 -2.078 1.00 0.00 C ATOM 1011 CG GLU A 64 -2.553 8.453 -2.862 1.00 0.00 C ATOM 1012 CD GLU A 64 -3.607 9.370 -3.451 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -3.415 9.837 -4.593 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -4.624 9.620 -2.771 1.00 0.00 O ATOM 0 H GLU A 64 -0.685 10.422 0.666 1.00 0.00 H new ATOM 0 HA GLU A 64 -2.840 10.626 -1.188 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -1.002 9.925 -2.740 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -0.726 8.508 -1.746 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -2.075 7.892 -3.665 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -3.034 7.726 -2.207 1.00 0.00 H new ATOM 1021 N VAL A 65 -1.803 8.495 1.062 1.00 0.00 N ATOM 1022 CA VAL A 65 -2.236 7.541 2.074 1.00 0.00 C ATOM 1023 C VAL A 65 -3.552 7.979 2.724 1.00 0.00 C ATOM 1024 O VAL A 65 -3.688 9.130 3.140 1.00 0.00 O ATOM 1025 CB VAL A 65 -1.165 7.354 3.168 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -0.096 6.376 2.706 1.00 0.00 C ATOM 1027 CG2 VAL A 65 -0.541 8.691 3.539 1.00 0.00 C ATOM 0 H VAL A 65 -0.822 8.766 1.133 1.00 0.00 H new ATOM 0 HA VAL A 65 -2.390 6.590 1.565 1.00 0.00 H new ATOM 0 HB VAL A 65 -1.648 6.943 4.055 1.00 0.00 H new ATOM 0 HG11 VAL A 65 0.651 6.256 3.491 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -0.554 5.411 2.491 1.00 0.00 H new ATOM 0 HG13 VAL A 65 0.382 6.759 1.805 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.212 8.539 4.312 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -0.073 9.131 2.658 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -1.314 9.362 3.913 1.00 0.00 H new