USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 383 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 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 77 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.0831 X(o=-0.083,f=-0.083) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc=-0.00346 K(o=-0.0035,f=-1.8!) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 68 CYS SG : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= -0.0302 X(o=-0.03,f=-0.03) USER MOD Single : A 73 THR OG1 : rot 69:sc= 0.808 USER MOD Single : A 75 ASN : amide:sc= -0.38 K(o=-0.38,f=-1.6) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 274 N ILE A 19 8.758 7.642 7.929 1.00 0.00 N ATOM 275 CA ILE A 19 9.400 6.318 7.962 1.00 0.00 C ATOM 276 C ILE A 19 8.356 5.192 7.865 1.00 0.00 C ATOM 277 O ILE A 19 8.639 4.158 7.265 1.00 0.00 O ATOM 278 CB ILE A 19 10.337 6.174 9.191 1.00 0.00 C ATOM 279 CG1 ILE A 19 11.493 7.207 9.134 1.00 0.00 C ATOM 280 CG2 ILE A 19 10.959 4.767 9.260 1.00 0.00 C ATOM 281 CD1 ILE A 19 11.239 8.466 9.971 1.00 0.00 C ATOM 0 HA ILE A 19 10.037 6.225 7.082 1.00 0.00 H new ATOM 0 HB ILE A 19 9.722 6.349 10.074 1.00 0.00 H new ATOM 0 HG12 ILE A 19 12.411 6.731 9.480 1.00 0.00 H new ATOM 0 HG13 ILE A 19 11.657 7.499 8.097 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.610 4.699 10.132 1.00 0.00 H new ATOM 0 HG22 ILE A 19 10.167 4.023 9.340 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.541 4.582 8.357 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.090 9.141 9.881 1.00 0.00 H new ATOM 0 HD12 ILE A 19 10.340 8.967 9.612 1.00 0.00 H new ATOM 0 HD13 ILE A 19 11.106 8.187 11.016 1.00 0.00 H new ATOM 293 N GLU A 20 7.121 5.398 8.341 1.00 0.00 N ATOM 294 CA GLU A 20 6.006 4.456 8.129 1.00 0.00 C ATOM 295 C GLU A 20 5.736 4.195 6.635 1.00 0.00 C ATOM 296 O GLU A 20 5.591 3.043 6.222 1.00 0.00 O ATOM 297 CB GLU A 20 4.723 4.962 8.819 1.00 0.00 C ATOM 298 CG GLU A 20 4.392 4.202 10.108 1.00 0.00 C ATOM 299 CD GLU A 20 5.381 4.521 11.244 1.00 0.00 C ATOM 300 OE1 GLU A 20 5.174 5.531 11.958 1.00 0.00 O ATOM 301 OE2 GLU A 20 6.347 3.746 11.448 1.00 0.00 O ATOM 0 H GLU A 20 6.863 6.222 8.885 1.00 0.00 H new ATOM 0 HA GLU A 20 6.304 3.509 8.579 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.835 6.022 9.048 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.886 4.872 8.127 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.381 4.455 10.427 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.404 3.130 9.909 1.00 0.00 H new ATOM 308 N ALA A 21 5.709 5.254 5.816 1.00 0.00 N ATOM 309 CA ALA A 21 5.569 5.160 4.362 1.00 0.00 C ATOM 310 C ALA A 21 6.731 4.376 3.716 1.00 0.00 C ATOM 311 O ALA A 21 6.498 3.468 2.912 1.00 0.00 O ATOM 312 CB ALA A 21 5.450 6.580 3.792 1.00 0.00 C ATOM 0 H ALA A 21 5.785 6.214 6.153 1.00 0.00 H new ATOM 0 HA ALA A 21 4.667 4.597 4.124 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.345 6.529 2.708 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.576 7.071 4.219 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.345 7.149 4.043 1.00 0.00 H new ATOM 318 N LYS A 22 7.979 4.693 4.097 1.00 0.00 N ATOM 319 CA LYS A 22 9.193 3.993 3.642 1.00 0.00 C ATOM 320 C LYS A 22 9.159 2.501 3.988 1.00 0.00 C ATOM 321 O LYS A 22 9.347 1.668 3.104 1.00 0.00 O ATOM 322 CB LYS A 22 10.447 4.683 4.211 1.00 0.00 C ATOM 323 CG LYS A 22 11.721 4.159 3.526 1.00 0.00 C ATOM 324 CD LYS A 22 12.988 4.764 4.149 1.00 0.00 C ATOM 325 CE LYS A 22 14.260 4.392 3.369 1.00 0.00 C ATOM 326 NZ LYS A 22 14.534 2.929 3.375 1.00 0.00 N ATOM 0 H LYS A 22 8.177 5.458 4.742 1.00 0.00 H new ATOM 0 HA LYS A 22 9.231 4.054 2.554 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.370 5.761 4.069 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.508 4.507 5.285 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.758 3.073 3.607 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.688 4.398 2.463 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.890 5.849 4.183 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.083 4.420 5.179 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.162 4.734 2.339 1.00 0.00 H new ATOM 0 HE3 LYS A 22 15.112 4.918 3.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 15.402 2.736 2.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.656 2.603 4.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.736 2.425 2.939 1.00 0.00 H new ATOM 340 N GLU A 23 8.896 2.160 5.252 1.00 0.00 N ATOM 341 CA GLU A 23 8.769 0.774 5.719 1.00 0.00 C ATOM 342 C GLU A 23 7.697 -0.001 4.950 1.00 0.00 C ATOM 343 O GLU A 23 7.959 -1.118 4.517 1.00 0.00 O ATOM 344 CB GLU A 23 8.408 0.697 7.206 1.00 0.00 C ATOM 345 CG GLU A 23 9.573 0.883 8.182 1.00 0.00 C ATOM 346 CD GLU A 23 9.163 0.553 9.637 1.00 0.00 C ATOM 347 OE1 GLU A 23 8.140 -0.151 9.856 1.00 0.00 O ATOM 348 OE2 GLU A 23 9.891 0.961 10.575 1.00 0.00 O ATOM 0 H GLU A 23 8.763 2.849 5.993 1.00 0.00 H new ATOM 0 HA GLU A 23 9.748 0.328 5.546 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.655 1.456 7.418 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.947 -0.272 7.400 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.403 0.242 7.884 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.930 1.911 8.130 1.00 0.00 H new ATOM 355 N ALA A 24 6.497 0.562 4.777 1.00 0.00 N ATOM 356 CA ALA A 24 5.416 -0.084 4.037 1.00 0.00 C ATOM 357 C ALA A 24 5.820 -0.414 2.588 1.00 0.00 C ATOM 358 O ALA A 24 5.653 -1.553 2.145 1.00 0.00 O ATOM 359 CB ALA A 24 4.176 0.811 4.118 1.00 0.00 C ATOM 0 H ALA A 24 6.251 1.480 5.148 1.00 0.00 H new ATOM 0 HA ALA A 24 5.187 -1.049 4.490 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.356 0.346 3.571 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.889 0.941 5.161 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.400 1.783 3.679 1.00 0.00 H new ATOM 365 N CYS A 25 6.399 0.553 1.871 1.00 0.00 N ATOM 366 CA CYS A 25 6.926 0.376 0.517 1.00 0.00 C ATOM 367 C CYS A 25 8.009 -0.724 0.457 1.00 0.00 C ATOM 368 O CYS A 25 7.904 -1.672 -0.324 1.00 0.00 O ATOM 369 CB CYS A 25 7.445 1.742 0.042 1.00 0.00 C ATOM 370 SG CYS A 25 7.878 1.687 -1.720 1.00 0.00 S ATOM 0 H CYS A 25 6.517 1.502 2.225 1.00 0.00 H new ATOM 0 HA CYS A 25 6.138 0.030 -0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.684 2.504 0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 25 8.319 2.028 0.627 1.00 0.00 H new ATOM 0 HG CYS A 25 8.312 2.853 -2.097 1.00 0.00 H new ATOM 376 N ASP A 26 9.035 -0.628 1.309 1.00 0.00 N ATOM 377 CA ASP A 26 10.147 -1.584 1.391 1.00 0.00 C ATOM 378 C ASP A 26 9.695 -3.006 1.772 1.00 0.00 C ATOM 379 O ASP A 26 10.117 -3.980 1.143 1.00 0.00 O ATOM 380 CB ASP A 26 11.184 -1.053 2.390 1.00 0.00 C ATOM 381 CG ASP A 26 12.426 -1.957 2.457 1.00 0.00 C ATOM 382 OD1 ASP A 26 13.254 -1.915 1.516 1.00 0.00 O ATOM 383 OD2 ASP A 26 12.587 -2.692 3.460 1.00 0.00 O ATOM 0 H ASP A 26 9.118 0.137 1.979 1.00 0.00 H new ATOM 0 HA ASP A 26 10.589 -1.671 0.398 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.483 -0.045 2.103 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.732 -0.982 3.379 1.00 0.00 H new ATOM 388 N TRP A 27 8.819 -3.142 2.774 1.00 0.00 N ATOM 389 CA TRP A 27 8.309 -4.430 3.250 1.00 0.00 C ATOM 390 C TRP A 27 7.526 -5.180 2.169 1.00 0.00 C ATOM 391 O TRP A 27 7.755 -6.373 1.983 1.00 0.00 O ATOM 392 CB TRP A 27 7.453 -4.260 4.512 1.00 0.00 C ATOM 393 CG TRP A 27 7.007 -5.572 5.088 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.702 -6.293 5.998 1.00 0.00 C ATOM 395 CD2 TRP A 27 5.870 -6.406 4.699 1.00 0.00 C ATOM 396 NE1 TRP A 27 7.089 -7.519 6.182 1.00 0.00 N ATOM 397 CE2 TRP A 27 5.991 -7.665 5.359 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.778 -6.253 3.814 1.00 0.00 C ATOM 399 CZ2 TRP A 27 5.115 -8.732 5.117 1.00 0.00 C ATOM 400 CZ3 TRP A 27 3.882 -7.313 3.575 1.00 0.00 C ATOM 401 CH2 TRP A 27 4.054 -8.554 4.211 1.00 0.00 C ATOM 0 H TRP A 27 8.439 -2.345 3.285 1.00 0.00 H new ATOM 0 HA TRP A 27 9.180 -5.034 3.502 1.00 0.00 H new ATOM 0 HB2 TRP A 27 8.024 -3.713 5.263 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.578 -3.656 4.274 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.598 -5.962 6.503 1.00 0.00 H new ATOM 0 HE1 TRP A 27 7.409 -8.227 6.843 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.629 -5.308 3.313 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 5.253 -9.678 5.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.054 -7.171 2.896 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.374 -9.368 4.005 1.00 0.00 H new ATOM 412 N LEU A 28 6.633 -4.507 1.433 1.00 0.00 N ATOM 413 CA LEU A 28 5.846 -5.128 0.356 1.00 0.00 C ATOM 414 C LEU A 28 6.749 -5.783 -0.709 1.00 0.00 C ATOM 415 O LEU A 28 6.498 -6.918 -1.120 1.00 0.00 O ATOM 416 CB LEU A 28 4.896 -4.076 -0.251 1.00 0.00 C ATOM 417 CG LEU A 28 3.693 -3.724 0.647 1.00 0.00 C ATOM 418 CD1 LEU A 28 3.016 -2.445 0.155 1.00 0.00 C ATOM 419 CD2 LEU A 28 2.638 -4.830 0.665 1.00 0.00 C ATOM 0 H LEU A 28 6.434 -3.515 1.566 1.00 0.00 H new ATOM 0 HA LEU A 28 5.246 -5.936 0.775 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.461 -3.167 -0.456 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.526 -4.445 -1.208 1.00 0.00 H new ATOM 0 HG LEU A 28 4.091 -3.594 1.653 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.169 -2.211 0.800 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.730 -1.622 0.181 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.665 -2.589 -0.867 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.812 -4.534 1.311 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.267 -4.995 -0.346 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.082 -5.751 1.043 1.00 0.00 H new ATOM 431 N ARG A 29 7.845 -5.115 -1.097 1.00 0.00 N ATOM 432 CA ARG A 29 8.912 -5.694 -1.931 1.00 0.00 C ATOM 433 C ARG A 29 9.620 -6.870 -1.242 1.00 0.00 C ATOM 434 O ARG A 29 9.688 -7.951 -1.826 1.00 0.00 O ATOM 435 CB ARG A 29 9.880 -4.583 -2.381 1.00 0.00 C ATOM 436 CG ARG A 29 11.091 -5.130 -3.156 1.00 0.00 C ATOM 437 CD ARG A 29 11.775 -4.029 -3.979 1.00 0.00 C ATOM 438 NE ARG A 29 13.028 -4.506 -4.601 1.00 0.00 N ATOM 439 CZ ARG A 29 13.178 -5.280 -5.664 1.00 0.00 C ATOM 440 NH1 ARG A 29 12.164 -5.746 -6.343 1.00 0.00 N ATOM 441 NH2 ARG A 29 14.369 -5.610 -6.072 1.00 0.00 N ATOM 0 H ARG A 29 8.019 -4.144 -0.838 1.00 0.00 H new ATOM 0 HA ARG A 29 8.461 -6.125 -2.825 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.343 -3.871 -3.008 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.231 -4.036 -1.506 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.807 -5.561 -2.457 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.768 -5.933 -3.818 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.094 -3.680 -4.755 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.990 -3.176 -3.336 1.00 0.00 H new ATOM 0 HE ARG A 29 13.891 -4.198 -4.152 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.212 -5.516 -6.059 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.325 -6.340 -7.157 1.00 0.00 H new ATOM 0 HH21 ARG A 29 15.191 -5.272 -5.572 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.480 -6.207 -6.892 1.00 0.00 H new ATOM 455 N ALA A 30 10.120 -6.689 -0.019 1.00 0.00 N ATOM 456 CA ALA A 30 10.842 -7.721 0.741 1.00 0.00 C ATOM 457 C ALA A 30 10.022 -9.010 0.988 1.00 0.00 C ATOM 458 O ALA A 30 10.579 -10.110 0.997 1.00 0.00 O ATOM 459 CB ALA A 30 11.319 -7.108 2.063 1.00 0.00 C ATOM 0 H ALA A 30 10.035 -5.806 0.484 1.00 0.00 H new ATOM 0 HA ALA A 30 11.691 -8.042 0.137 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.857 -7.860 2.640 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.981 -6.267 1.856 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.458 -6.760 2.634 1.00 0.00 H new ATOM 465 N ALA A 31 8.698 -8.892 1.138 1.00 0.00 N ATOM 466 CA ALA A 31 7.737 -9.989 1.262 1.00 0.00 C ATOM 467 C ALA A 31 7.514 -10.793 -0.042 1.00 0.00 C ATOM 468 O ALA A 31 6.827 -11.817 -0.022 1.00 0.00 O ATOM 469 CB ALA A 31 6.416 -9.392 1.760 1.00 0.00 C ATOM 0 H ALA A 31 8.246 -7.979 1.178 1.00 0.00 H new ATOM 0 HA ALA A 31 8.146 -10.714 1.966 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.675 -10.184 1.864 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.574 -8.914 2.727 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.058 -8.652 1.044 1.00 0.00 H new ATOM 475 N GLY A 32 8.075 -10.344 -1.172 1.00 0.00 N ATOM 476 CA GLY A 32 7.959 -10.982 -2.487 1.00 0.00 C ATOM 477 C GLY A 32 6.838 -10.424 -3.374 1.00 0.00 C ATOM 478 O GLY A 32 6.558 -11.013 -4.421 1.00 0.00 O ATOM 0 H GLY A 32 8.642 -9.496 -1.195 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.908 -10.874 -3.013 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.793 -12.050 -2.344 1.00 0.00 H new ATOM 482 N PHE A 33 6.206 -9.306 -2.991 1.00 0.00 N ATOM 483 CA PHE A 33 5.094 -8.676 -3.721 1.00 0.00 C ATOM 484 C PHE A 33 5.344 -7.175 -4.019 1.00 0.00 C ATOM 485 O PHE A 33 4.553 -6.316 -3.611 1.00 0.00 O ATOM 486 CB PHE A 33 3.779 -8.930 -2.961 1.00 0.00 C ATOM 487 CG PHE A 33 3.474 -10.387 -2.655 1.00 0.00 C ATOM 488 CD1 PHE A 33 3.219 -11.294 -3.705 1.00 0.00 C ATOM 489 CD2 PHE A 33 3.442 -10.843 -1.323 1.00 0.00 C ATOM 490 CE1 PHE A 33 2.945 -12.645 -3.425 1.00 0.00 C ATOM 491 CE2 PHE A 33 3.160 -12.193 -1.043 1.00 0.00 C ATOM 492 CZ PHE A 33 2.917 -13.095 -2.093 1.00 0.00 C ATOM 0 H PHE A 33 6.460 -8.800 -2.142 1.00 0.00 H new ATOM 0 HA PHE A 33 5.017 -9.139 -4.705 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.809 -8.378 -2.022 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.956 -8.519 -3.546 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.234 -10.950 -4.728 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.635 -10.154 -0.514 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.756 -13.337 -4.233 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.130 -12.536 -0.020 1.00 0.00 H new ATOM 0 HZ PHE A 33 2.709 -14.133 -1.877 1.00 0.00 H new ATOM 502 N PRO A 34 6.406 -6.824 -4.781 1.00 0.00 N ATOM 503 CA PRO A 34 6.722 -5.435 -5.136 1.00 0.00 C ATOM 504 C PRO A 34 5.674 -4.772 -6.043 1.00 0.00 C ATOM 505 O PRO A 34 5.653 -3.547 -6.147 1.00 0.00 O ATOM 506 CB PRO A 34 8.091 -5.487 -5.822 1.00 0.00 C ATOM 507 CG PRO A 34 8.143 -6.894 -6.413 1.00 0.00 C ATOM 508 CD PRO A 34 7.379 -7.726 -5.386 1.00 0.00 C ATOM 0 HA PRO A 34 6.726 -4.817 -4.238 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.181 -4.724 -6.595 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.902 -5.320 -5.113 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.674 -6.936 -7.396 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.168 -7.244 -6.533 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.883 -8.573 -5.861 1.00 0.00 H new ATOM 0 HD3 PRO A 34 8.054 -8.133 -4.633 1.00 0.00 H new ATOM 516 N GLN A 35 4.777 -5.552 -6.662 1.00 0.00 N ATOM 517 CA GLN A 35 3.638 -5.050 -7.438 1.00 0.00 C ATOM 518 C GLN A 35 2.802 -4.015 -6.666 1.00 0.00 C ATOM 519 O GLN A 35 2.423 -2.990 -7.232 1.00 0.00 O ATOM 520 CB GLN A 35 2.776 -6.223 -7.950 1.00 0.00 C ATOM 521 CG GLN A 35 2.151 -7.114 -6.858 1.00 0.00 C ATOM 522 CD GLN A 35 1.259 -8.197 -7.461 1.00 0.00 C ATOM 523 OE1 GLN A 35 1.715 -9.244 -7.903 1.00 0.00 O ATOM 524 NE2 GLN A 35 -0.041 -7.989 -7.514 1.00 0.00 N ATOM 0 H GLN A 35 4.825 -6.571 -6.636 1.00 0.00 H new ATOM 0 HA GLN A 35 4.040 -4.520 -8.301 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.974 -5.819 -8.568 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.392 -6.848 -8.596 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.942 -7.579 -6.270 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.566 -6.498 -6.175 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.434 -7.121 -7.149 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.654 -8.696 -7.920 1.00 0.00 H new ATOM 533 N TYR A 36 2.558 -4.241 -5.370 1.00 0.00 N ATOM 534 CA TYR A 36 1.846 -3.297 -4.508 1.00 0.00 C ATOM 535 C TYR A 36 2.679 -2.030 -4.273 1.00 0.00 C ATOM 536 O TYR A 36 2.201 -0.931 -4.538 1.00 0.00 O ATOM 537 CB TYR A 36 1.456 -3.978 -3.188 1.00 0.00 C ATOM 538 CG TYR A 36 0.561 -5.195 -3.356 1.00 0.00 C ATOM 539 CD1 TYR A 36 -0.720 -5.059 -3.930 1.00 0.00 C ATOM 540 CD2 TYR A 36 1.012 -6.466 -2.948 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.541 -6.191 -4.110 1.00 0.00 C ATOM 542 CE2 TYR A 36 0.194 -7.598 -3.123 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.085 -7.465 -3.708 1.00 0.00 C ATOM 544 OH TYR A 36 -1.866 -8.566 -3.882 1.00 0.00 O ATOM 0 H TYR A 36 2.852 -5.091 -4.889 1.00 0.00 H new ATOM 0 HA TYR A 36 0.929 -2.986 -5.009 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.364 -4.278 -2.665 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.948 -3.252 -2.554 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.073 -4.084 -4.233 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.989 -6.572 -2.499 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.519 -6.083 -4.556 1.00 0.00 H new ATOM 0 HE2 TYR A 36 0.545 -8.570 -2.809 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.394 -9.358 -3.550 1.00 0.00 H new ATOM 554 N ALA A 37 3.940 -2.171 -3.850 1.00 0.00 N ATOM 555 CA ALA A 37 4.868 -1.061 -3.609 1.00 0.00 C ATOM 556 C ALA A 37 4.979 -0.093 -4.806 1.00 0.00 C ATOM 557 O ALA A 37 4.848 1.122 -4.644 1.00 0.00 O ATOM 558 CB ALA A 37 6.236 -1.644 -3.236 1.00 0.00 C ATOM 0 H ALA A 37 4.354 -3.084 -3.661 1.00 0.00 H new ATOM 0 HA ALA A 37 4.477 -0.460 -2.788 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.940 -0.832 -3.053 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.140 -2.251 -2.336 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.602 -2.264 -4.054 1.00 0.00 H new ATOM 564 N GLN A 38 5.183 -0.628 -6.015 1.00 0.00 N ATOM 565 CA GLN A 38 5.319 0.148 -7.257 1.00 0.00 C ATOM 566 C GLN A 38 4.045 0.915 -7.668 1.00 0.00 C ATOM 567 O GLN A 38 4.133 1.897 -8.409 1.00 0.00 O ATOM 568 CB GLN A 38 5.765 -0.793 -8.392 1.00 0.00 C ATOM 569 CG GLN A 38 7.211 -1.298 -8.236 1.00 0.00 C ATOM 570 CD GLN A 38 8.244 -0.175 -8.349 1.00 0.00 C ATOM 571 OE1 GLN A 38 8.808 0.294 -7.369 1.00 0.00 O ATOM 572 NE2 GLN A 38 8.524 0.313 -9.541 1.00 0.00 N ATOM 0 H GLN A 38 5.260 -1.634 -6.163 1.00 0.00 H new ATOM 0 HA GLN A 38 6.070 0.915 -7.067 1.00 0.00 H new ATOM 0 HB2 GLN A 38 5.091 -1.649 -8.430 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.671 -0.271 -9.344 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.318 -1.788 -7.268 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.413 -2.050 -8.999 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.063 -0.066 -10.368 1.00 0.00 H new ATOM 0 HE22 GLN A 38 9.201 1.070 -9.636 1.00 0.00 H new ATOM 581 N LEU A 39 2.866 0.514 -7.177 1.00 0.00 N ATOM 582 CA LEU A 39 1.576 1.173 -7.432 1.00 0.00 C ATOM 583 C LEU A 39 1.280 2.367 -6.498 1.00 0.00 C ATOM 584 O LEU A 39 0.244 3.016 -6.660 1.00 0.00 O ATOM 585 CB LEU A 39 0.461 0.109 -7.376 1.00 0.00 C ATOM 586 CG LEU A 39 0.393 -0.807 -8.614 1.00 0.00 C ATOM 587 CD1 LEU A 39 -0.606 -1.938 -8.361 1.00 0.00 C ATOM 588 CD2 LEU A 39 -0.056 -0.067 -9.878 1.00 0.00 C ATOM 0 H LEU A 39 2.779 -0.303 -6.573 1.00 0.00 H new ATOM 0 HA LEU A 39 1.622 1.618 -8.426 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.609 -0.508 -6.490 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.499 0.612 -7.258 1.00 0.00 H new ATOM 0 HG LEU A 39 1.403 -1.185 -8.774 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.653 -2.585 -9.237 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.285 -2.520 -7.497 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.592 -1.516 -8.168 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.085 -0.763 -10.716 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.050 0.353 -9.720 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.647 0.737 -10.098 1.00 0.00 H new ATOM 600 N TYR A 40 2.173 2.698 -5.555 1.00 0.00 N ATOM 601 CA TYR A 40 2.034 3.863 -4.666 1.00 0.00 C ATOM 602 C TYR A 40 1.959 5.184 -5.448 1.00 0.00 C ATOM 603 O TYR A 40 1.018 5.958 -5.276 1.00 0.00 O ATOM 604 CB TYR A 40 3.185 3.896 -3.645 1.00 0.00 C ATOM 605 CG TYR A 40 3.201 5.123 -2.745 1.00 0.00 C ATOM 606 CD1 TYR A 40 2.021 5.565 -2.107 1.00 0.00 C ATOM 607 CD2 TYR A 40 4.401 5.837 -2.561 1.00 0.00 C ATOM 608 CE1 TYR A 40 2.033 6.732 -1.318 1.00 0.00 C ATOM 609 CE2 TYR A 40 4.423 6.994 -1.758 1.00 0.00 C ATOM 610 CZ TYR A 40 3.237 7.449 -1.140 1.00 0.00 C ATOM 611 OH TYR A 40 3.265 8.575 -0.378 1.00 0.00 O ATOM 0 H TYR A 40 3.022 2.159 -5.385 1.00 0.00 H new ATOM 0 HA TYR A 40 1.090 3.757 -4.132 1.00 0.00 H new ATOM 0 HB2 TYR A 40 3.124 3.005 -3.020 1.00 0.00 H new ATOM 0 HB3 TYR A 40 4.132 3.844 -4.183 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.105 5.005 -2.225 1.00 0.00 H new ATOM 0 HD2 TYR A 40 5.308 5.496 -3.038 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.123 7.078 -0.850 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.347 7.534 -1.615 1.00 0.00 H new ATOM 0 HH TYR A 40 4.175 8.938 -0.364 1.00 0.00 H new ATOM 621 N GLU A 41 2.922 5.429 -6.342 1.00 0.00 N ATOM 622 CA GLU A 41 2.972 6.644 -7.172 1.00 0.00 C ATOM 623 C GLU A 41 1.846 6.713 -8.226 1.00 0.00 C ATOM 624 O GLU A 41 1.527 7.798 -8.718 1.00 0.00 O ATOM 625 CB GLU A 41 4.344 6.759 -7.856 1.00 0.00 C ATOM 626 CG GLU A 41 5.488 6.928 -6.847 1.00 0.00 C ATOM 627 CD GLU A 41 6.827 7.177 -7.569 1.00 0.00 C ATOM 628 OE1 GLU A 41 7.520 6.195 -7.932 1.00 0.00 O ATOM 629 OE2 GLU A 41 7.203 8.358 -7.774 1.00 0.00 O ATOM 0 H GLU A 41 3.696 4.787 -6.514 1.00 0.00 H new ATOM 0 HA GLU A 41 2.818 7.487 -6.498 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.523 5.868 -8.458 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.337 7.609 -8.539 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.270 7.762 -6.180 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.566 6.035 -6.226 1.00 0.00 H new ATOM 636 N ASP A 42 1.210 5.580 -8.547 1.00 0.00 N ATOM 637 CA ASP A 42 0.006 5.497 -9.390 1.00 0.00 C ATOM 638 C ASP A 42 -1.310 5.646 -8.587 1.00 0.00 C ATOM 639 O ASP A 42 -2.399 5.656 -9.165 1.00 0.00 O ATOM 640 CB ASP A 42 0.039 4.178 -10.184 1.00 0.00 C ATOM 641 CG ASP A 42 -0.838 4.224 -11.452 1.00 0.00 C ATOM 642 OD1 ASP A 42 -0.679 5.166 -12.267 1.00 0.00 O ATOM 643 OD2 ASP A 42 -1.645 3.291 -11.676 1.00 0.00 O ATOM 0 H ASP A 42 1.526 4.667 -8.219 1.00 0.00 H new ATOM 0 HA ASP A 42 0.018 6.341 -10.080 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.068 3.955 -10.467 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.299 3.364 -9.543 1.00 0.00 H new ATOM 648 N SER A 43 -1.219 5.774 -7.256 1.00 0.00 N ATOM 649 CA SER A 43 -2.318 5.949 -6.287 1.00 0.00 C ATOM 650 C SER A 43 -3.325 4.784 -6.219 1.00 0.00 C ATOM 651 O SER A 43 -4.456 4.972 -5.765 1.00 0.00 O ATOM 652 CB SER A 43 -3.021 7.307 -6.486 1.00 0.00 C ATOM 653 OG SER A 43 -2.099 8.389 -6.487 1.00 0.00 O ATOM 0 H SER A 43 -0.311 5.757 -6.791 1.00 0.00 H new ATOM 0 HA SER A 43 -1.837 5.941 -5.309 1.00 0.00 H new ATOM 0 HB2 SER A 43 -3.569 7.297 -7.428 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.754 7.456 -5.693 1.00 0.00 H new ATOM 0 HG SER A 43 -2.583 9.231 -6.617 1.00 0.00 H new ATOM 659 N GLN A 44 -2.945 3.572 -6.648 1.00 0.00 N ATOM 660 CA GLN A 44 -3.829 2.389 -6.710 1.00 0.00 C ATOM 661 C GLN A 44 -3.833 1.528 -5.425 1.00 0.00 C ATOM 662 O GLN A 44 -4.313 0.397 -5.446 1.00 0.00 O ATOM 663 CB GLN A 44 -3.489 1.526 -7.944 1.00 0.00 C ATOM 664 CG GLN A 44 -3.597 2.229 -9.304 1.00 0.00 C ATOM 665 CD GLN A 44 -5.023 2.497 -9.796 1.00 0.00 C ATOM 666 OE1 GLN A 44 -6.001 2.512 -9.060 1.00 0.00 O ATOM 667 NE2 GLN A 44 -5.198 2.696 -11.085 1.00 0.00 N ATOM 0 H GLN A 44 -1.996 3.378 -6.969 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.842 2.781 -6.801 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.472 1.150 -7.831 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.151 0.660 -7.951 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.067 3.180 -9.245 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.082 1.622 -10.049 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.396 2.688 -11.716 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.135 2.859 -11.453 1.00 0.00 H new ATOM 676 N PHE A 45 -3.303 2.019 -4.300 1.00 0.00 N ATOM 677 CA PHE A 45 -3.398 1.351 -2.989 1.00 0.00 C ATOM 678 C PHE A 45 -4.848 1.097 -2.497 1.00 0.00 C ATOM 679 O PHE A 45 -5.155 -0.046 -2.142 1.00 0.00 O ATOM 680 CB PHE A 45 -2.571 2.116 -1.943 1.00 0.00 C ATOM 681 CG PHE A 45 -1.169 1.577 -1.747 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.226 1.662 -2.787 1.00 0.00 C ATOM 683 CD2 PHE A 45 -0.808 0.966 -0.530 1.00 0.00 C ATOM 684 CE1 PHE A 45 1.068 1.147 -2.603 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.487 0.444 -0.356 1.00 0.00 C ATOM 686 CZ PHE A 45 1.427 0.534 -1.393 1.00 0.00 C ATOM 0 H PHE A 45 -2.790 2.900 -4.269 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.978 0.355 -3.126 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.508 3.163 -2.240 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.096 2.087 -0.988 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.496 2.123 -3.726 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.528 0.898 0.272 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.793 1.224 -3.400 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.758 -0.027 0.578 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.421 0.134 -1.261 1.00 0.00 H new ATOM 696 N PRO A 46 -5.749 2.103 -2.431 1.00 0.00 N ATOM 697 CA PRO A 46 -7.129 1.929 -1.959 1.00 0.00 C ATOM 698 C PRO A 46 -8.032 1.250 -3.016 1.00 0.00 C ATOM 699 O PRO A 46 -8.807 1.909 -3.713 1.00 0.00 O ATOM 700 CB PRO A 46 -7.599 3.340 -1.568 1.00 0.00 C ATOM 701 CG PRO A 46 -6.822 4.243 -2.522 1.00 0.00 C ATOM 702 CD PRO A 46 -5.487 3.520 -2.667 1.00 0.00 C ATOM 0 HA PRO A 46 -7.186 1.251 -1.107 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.676 3.455 -1.692 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.373 3.566 -0.526 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.330 4.349 -3.481 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.696 5.246 -2.115 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.069 3.676 -3.661 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.760 3.903 -1.951 1.00 0.00 H new ATOM 710 N ILE A 47 -7.946 -0.082 -3.127 1.00 0.00 N ATOM 711 CA ILE A 47 -8.715 -0.925 -4.070 1.00 0.00 C ATOM 712 C ILE A 47 -9.392 -2.118 -3.368 1.00 0.00 C ATOM 713 O ILE A 47 -9.204 -3.278 -3.736 1.00 0.00 O ATOM 714 CB ILE A 47 -7.859 -1.346 -5.290 1.00 0.00 C ATOM 715 CG1 ILE A 47 -6.560 -2.088 -4.888 1.00 0.00 C ATOM 716 CG2 ILE A 47 -7.565 -0.117 -6.169 1.00 0.00 C ATOM 717 CD1 ILE A 47 -5.924 -2.864 -6.049 1.00 0.00 C ATOM 0 H ILE A 47 -7.315 -0.630 -2.542 1.00 0.00 H new ATOM 0 HA ILE A 47 -9.528 -0.313 -4.461 1.00 0.00 H new ATOM 0 HB ILE A 47 -8.439 -2.065 -5.869 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.840 -1.365 -4.505 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -6.781 -2.780 -4.075 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.963 -0.418 -7.026 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.504 0.313 -6.519 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -7.020 0.626 -5.586 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -5.018 -3.361 -5.702 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.628 -3.610 -6.417 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.673 -2.173 -6.854 1.00 0.00 H new ATOM 729 N ASN A 48 -10.199 -1.824 -2.343 1.00 0.00 N ATOM 730 CA ASN A 48 -10.835 -2.791 -1.435 1.00 0.00 C ATOM 731 C ASN A 48 -9.804 -3.735 -0.778 1.00 0.00 C ATOM 732 O ASN A 48 -9.679 -4.905 -1.152 1.00 0.00 O ATOM 733 CB ASN A 48 -11.979 -3.542 -2.154 1.00 0.00 C ATOM 734 CG ASN A 48 -13.029 -2.634 -2.773 1.00 0.00 C ATOM 735 OD1 ASN A 48 -13.484 -1.664 -2.182 1.00 0.00 O ATOM 736 ND2 ASN A 48 -13.454 -2.917 -3.985 1.00 0.00 N ATOM 0 H ASN A 48 -10.439 -0.860 -2.111 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.287 -2.239 -0.610 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -11.551 -4.170 -2.936 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -12.465 -4.208 -1.441 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -14.160 -2.329 -4.428 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -13.078 -3.724 -4.482 1.00 0.00 H new ATOM 743 N ILE A 49 -9.075 -3.238 0.230 1.00 0.00 N ATOM 744 CA ILE A 49 -8.052 -4.011 0.969 1.00 0.00 C ATOM 745 C ILE A 49 -8.641 -5.322 1.526 1.00 0.00 C ATOM 746 O ILE A 49 -8.010 -6.373 1.440 1.00 0.00 O ATOM 747 CB ILE A 49 -7.366 -3.146 2.058 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.638 -1.949 1.394 1.00 0.00 C ATOM 749 CG2 ILE A 49 -6.362 -3.981 2.879 1.00 0.00 C ATOM 750 CD1 ILE A 49 -6.026 -0.943 2.378 1.00 0.00 C ATOM 0 H ILE A 49 -9.175 -2.279 0.563 1.00 0.00 H new ATOM 0 HA ILE A 49 -7.268 -4.296 0.268 1.00 0.00 H new ATOM 0 HB ILE A 49 -8.135 -2.775 2.736 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.847 -2.334 0.751 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.344 -1.424 0.751 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.896 -3.349 3.635 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.885 -4.804 3.366 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.594 -4.381 2.217 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.539 -0.142 1.823 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.812 -0.524 3.006 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.292 -1.448 3.005 1.00 0.00 H new ATOM 762 N VAL A 50 -9.885 -5.291 2.019 1.00 0.00 N ATOM 763 CA VAL A 50 -10.628 -6.477 2.485 1.00 0.00 C ATOM 764 C VAL A 50 -10.776 -7.541 1.382 1.00 0.00 C ATOM 765 O VAL A 50 -10.546 -8.721 1.633 1.00 0.00 O ATOM 766 CB VAL A 50 -12.006 -6.087 3.062 1.00 0.00 C ATOM 767 CG1 VAL A 50 -12.734 -7.294 3.668 1.00 0.00 C ATOM 768 CG2 VAL A 50 -11.873 -5.033 4.171 1.00 0.00 C ATOM 0 H VAL A 50 -10.417 -4.426 2.109 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.038 -6.922 3.286 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.576 -5.688 2.223 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.699 -6.976 4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -12.888 -8.050 2.898 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.133 -7.714 4.474 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.862 -4.782 4.555 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.260 -5.431 4.980 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -11.402 -4.137 3.767 1.00 0.00 H new ATOM 969 N LEU A 63 1.270 -13.865 6.099 1.00 0.00 N ATOM 970 CA LEU A 63 1.610 -12.664 5.320 1.00 0.00 C ATOM 971 C LEU A 63 0.406 -11.732 5.106 1.00 0.00 C ATOM 972 O LEU A 63 0.605 -10.535 4.910 1.00 0.00 O ATOM 973 CB LEU A 63 2.230 -13.069 3.965 1.00 0.00 C ATOM 974 CG LEU A 63 3.675 -13.598 4.060 1.00 0.00 C ATOM 975 CD1 LEU A 63 4.132 -14.124 2.697 1.00 0.00 C ATOM 976 CD2 LEU A 63 4.664 -12.503 4.478 1.00 0.00 C ATOM 0 HA LEU A 63 2.340 -12.101 5.901 1.00 0.00 H new ATOM 0 HB2 LEU A 63 1.605 -13.835 3.507 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.215 -12.206 3.299 1.00 0.00 H new ATOM 0 HG LEU A 63 3.668 -14.387 4.812 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.154 -14.495 2.774 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.475 -14.934 2.380 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.093 -13.318 1.964 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.669 -12.922 4.532 1.00 0.00 H new ATOM 0 HD22 LEU A 63 4.646 -11.697 3.745 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.381 -12.111 5.455 1.00 0.00 H new ATOM 988 N VAL A 64 -0.833 -12.238 5.193 1.00 0.00 N ATOM 989 CA VAL A 64 -2.070 -11.438 5.072 1.00 0.00 C ATOM 990 C VAL A 64 -2.137 -10.312 6.118 1.00 0.00 C ATOM 991 O VAL A 64 -2.526 -9.193 5.786 1.00 0.00 O ATOM 992 CB VAL A 64 -3.329 -12.333 5.149 1.00 0.00 C ATOM 993 CG1 VAL A 64 -4.630 -11.533 5.047 1.00 0.00 C ATOM 994 CG2 VAL A 64 -3.363 -13.340 3.991 1.00 0.00 C ATOM 0 H VAL A 64 -1.011 -13.230 5.352 1.00 0.00 H new ATOM 0 HA VAL A 64 -2.045 -10.968 4.089 1.00 0.00 H new ATOM 0 HB VAL A 64 -3.264 -12.828 6.118 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -5.480 -12.212 5.107 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.681 -10.815 5.866 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -4.657 -11.001 4.096 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -4.259 -13.956 4.071 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -3.375 -12.803 3.042 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -2.480 -13.977 4.037 1.00 0.00 H new ATOM 1004 N GLU A 65 -1.722 -10.576 7.360 1.00 0.00 N ATOM 1005 CA GLU A 65 -1.648 -9.583 8.447 1.00 0.00 C ATOM 1006 C GLU A 65 -0.771 -8.356 8.096 1.00 0.00 C ATOM 1007 O GLU A 65 -1.316 -7.250 8.005 1.00 0.00 O ATOM 1008 CB GLU A 65 -1.204 -10.258 9.762 1.00 0.00 C ATOM 1009 CG GLU A 65 -2.357 -10.920 10.530 1.00 0.00 C ATOM 1010 CD GLU A 65 -3.340 -9.883 11.111 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -2.937 -9.076 11.983 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -4.528 -9.875 10.705 1.00 0.00 O ATOM 0 H GLU A 65 -1.420 -11.506 7.649 1.00 0.00 H new ATOM 0 HA GLU A 65 -2.653 -9.185 8.587 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.448 -11.010 9.538 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.732 -9.513 10.402 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -2.895 -11.595 9.864 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.951 -11.527 11.339 1.00 0.00 H new ATOM 1019 N PRO A 66 0.557 -8.490 7.876 1.00 0.00 N ATOM 1020 CA PRO A 66 1.406 -7.357 7.514 1.00 0.00 C ATOM 1021 C PRO A 66 1.076 -6.771 6.131 1.00 0.00 C ATOM 1022 O PRO A 66 1.150 -5.552 5.980 1.00 0.00 O ATOM 1023 CB PRO A 66 2.847 -7.858 7.616 1.00 0.00 C ATOM 1024 CG PRO A 66 2.720 -9.364 7.401 1.00 0.00 C ATOM 1025 CD PRO A 66 1.370 -9.686 8.034 1.00 0.00 C ATOM 0 HA PRO A 66 1.236 -6.520 8.192 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.486 -7.398 6.862 1.00 0.00 H new ATOM 0 HB3 PRO A 66 3.284 -7.627 8.588 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.742 -9.624 6.343 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.532 -9.910 7.881 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.904 -10.542 7.545 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.484 -9.944 9.087 1.00 0.00 H new ATOM 1033 N LEU A 67 0.633 -7.574 5.152 1.00 0.00 N ATOM 1034 CA LEU A 67 0.103 -7.083 3.870 1.00 0.00 C ATOM 1035 C LEU A 67 -1.022 -6.062 4.101 1.00 0.00 C ATOM 1036 O LEU A 67 -0.912 -4.917 3.664 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.354 -8.279 3.008 1.00 0.00 C ATOM 1038 CG LEU A 67 -1.035 -7.924 1.671 1.00 0.00 C ATOM 1039 CD1 LEU A 67 -0.104 -7.169 0.726 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -1.499 -9.206 0.976 1.00 0.00 C ATOM 0 H LEU A 67 0.632 -8.591 5.228 1.00 0.00 H new ATOM 0 HA LEU A 67 0.889 -6.560 3.325 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.515 -8.903 2.797 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.045 -8.883 3.596 1.00 0.00 H new ATOM 0 HG LEU A 67 -1.880 -7.276 1.904 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.632 -6.943 -0.201 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.217 -6.240 1.197 1.00 0.00 H new ATOM 0 HD13 LEU A 67 0.768 -7.784 0.506 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.980 -8.954 0.031 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.639 -9.848 0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.209 -9.730 1.616 1.00 0.00 H new ATOM 1052 N CYS A 68 -2.068 -6.451 4.836 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.163 -5.565 5.223 1.00 0.00 C ATOM 1054 C CYS A 68 -2.653 -4.307 5.945 1.00 0.00 C ATOM 1055 O CYS A 68 -3.002 -3.198 5.543 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.166 -6.355 6.074 1.00 0.00 C ATOM 1057 SG CYS A 68 -5.628 -5.330 6.419 1.00 0.00 S ATOM 0 H CYS A 68 -2.177 -7.404 5.182 1.00 0.00 H new ATOM 0 HA CYS A 68 -3.668 -5.207 4.326 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -4.464 -7.264 5.551 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -3.699 -6.664 7.009 1.00 0.00 H new ATOM 0 HG CYS A 68 -6.473 -6.007 7.138 1.00 0.00 H new ATOM 1063 N ARG A 69 -1.813 -4.453 6.980 1.00 0.00 N ATOM 1064 CA ARG A 69 -1.272 -3.333 7.774 1.00 0.00 C ATOM 1065 C ARG A 69 -0.486 -2.316 6.935 1.00 0.00 C ATOM 1066 O ARG A 69 -0.758 -1.118 7.029 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.460 -3.897 8.954 1.00 0.00 C ATOM 1068 CG ARG A 69 0.061 -2.805 9.902 1.00 0.00 C ATOM 1069 CD ARG A 69 0.552 -3.424 11.220 1.00 0.00 C ATOM 1070 NE ARG A 69 1.191 -2.409 12.089 1.00 0.00 N ATOM 1071 CZ ARG A 69 0.962 -2.157 13.368 1.00 0.00 C ATOM 1072 NH1 ARG A 69 0.055 -2.788 14.058 1.00 0.00 N ATOM 1073 NH2 ARG A 69 1.658 -1.248 13.991 1.00 0.00 N ATOM 0 H ARG A 69 -1.484 -5.365 7.296 1.00 0.00 H new ATOM 0 HA ARG A 69 -2.109 -2.757 8.170 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -1.083 -4.592 9.517 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.384 -4.467 8.567 1.00 0.00 H new ATOM 0 HG2 ARG A 69 0.875 -2.259 9.425 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -0.731 -2.084 10.105 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -0.288 -3.878 11.746 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.263 -4.222 11.006 1.00 0.00 H new ATOM 0 HE ARG A 69 1.901 -1.828 11.643 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.513 -3.509 13.614 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -0.087 -2.561 15.042 1.00 0.00 H new ATOM 0 HH21 ARG A 69 2.381 -0.729 13.493 1.00 0.00 H new ATOM 0 HH22 ARG A 69 1.480 -1.056 14.977 1.00 0.00 H new ATOM 1087 N ARG A 70 0.462 -2.761 6.101 1.00 0.00 N ATOM 1088 CA ARG A 70 1.261 -1.881 5.222 1.00 0.00 C ATOM 1089 C ARG A 70 0.409 -1.202 4.141 1.00 0.00 C ATOM 1090 O ARG A 70 0.541 0.008 3.949 1.00 0.00 O ATOM 1091 CB ARG A 70 2.451 -2.647 4.610 1.00 0.00 C ATOM 1092 CG ARG A 70 3.499 -3.177 5.612 1.00 0.00 C ATOM 1093 CD ARG A 70 3.887 -2.212 6.745 1.00 0.00 C ATOM 1094 NE ARG A 70 5.101 -2.675 7.449 1.00 0.00 N ATOM 1095 CZ ARG A 70 5.881 -1.969 8.252 1.00 0.00 C ATOM 1096 NH1 ARG A 70 5.634 -0.738 8.588 1.00 0.00 N ATOM 1097 NH2 ARG A 70 6.968 -2.470 8.754 1.00 0.00 N ATOM 0 H ARG A 70 0.702 -3.748 6.012 1.00 0.00 H new ATOM 0 HA ARG A 70 1.660 -1.081 5.846 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.061 -3.491 4.041 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.955 -1.990 3.901 1.00 0.00 H new ATOM 0 HG2 ARG A 70 3.117 -4.096 6.057 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.401 -3.441 5.060 1.00 0.00 H new ATOM 0 HD2 ARG A 70 4.058 -1.216 6.336 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.063 -2.128 7.453 1.00 0.00 H new ATOM 0 HE ARG A 70 5.368 -3.648 7.299 1.00 0.00 H new ATOM 0 HH11 ARG A 70 4.803 -0.268 8.229 1.00 0.00 H new ATOM 0 HH12 ARG A 70 6.271 -0.242 9.211 1.00 0.00 H new ATOM 0 HH21 ARG A 70 7.238 -3.428 8.532 1.00 0.00 H new ATOM 0 HH22 ARG A 70 7.552 -1.905 9.370 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.515 -1.928 3.498 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.512 -1.347 2.584 1.00 0.00 C ATOM 1113 C LEU A 71 -2.350 -0.260 3.282 1.00 0.00 C ATOM 1114 O LEU A 71 -2.426 0.866 2.795 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.422 -2.444 1.992 1.00 0.00 C ATOM 1116 CG LEU A 71 -1.770 -3.393 0.966 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -2.775 -4.483 0.591 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -1.346 -2.683 -0.318 1.00 0.00 C ATOM 0 H LEU A 71 -0.594 -2.940 3.597 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.971 -0.873 1.765 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.812 -3.045 2.814 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.276 -1.961 1.517 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.875 -3.803 1.435 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.324 -5.160 -0.134 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.055 -5.042 1.484 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.663 -4.025 0.156 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -0.894 -3.403 -1.000 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -2.219 -2.234 -0.791 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.621 -1.904 -0.081 1.00 0.00 H new ATOM 1130 N ASN A 72 -2.932 -0.575 4.444 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.756 0.318 5.271 1.00 0.00 C ATOM 1132 C ASN A 72 -2.988 1.525 5.869 1.00 0.00 C ATOM 1133 O ASN A 72 -3.600 2.438 6.429 1.00 0.00 O ATOM 1134 CB ASN A 72 -4.436 -0.542 6.353 1.00 0.00 C ATOM 1135 CG ASN A 72 -5.505 0.202 7.138 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -5.356 0.503 8.315 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -6.631 0.495 6.526 1.00 0.00 N ATOM 0 H ASN A 72 -2.838 -1.504 4.855 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.503 0.789 4.632 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -4.885 -1.416 5.882 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.677 -0.908 7.045 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -7.377 0.972 7.032 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -6.758 0.246 5.545 1.00 0.00 H new ATOM 1144 N THR A 73 -1.655 1.555 5.748 1.00 0.00 N ATOM 1145 CA THR A 73 -0.811 2.714 6.084 1.00 0.00 C ATOM 1146 C THR A 73 -0.679 3.652 4.877 1.00 0.00 C ATOM 1147 O THR A 73 -1.061 4.819 4.959 1.00 0.00 O ATOM 1148 CB THR A 73 0.570 2.268 6.598 1.00 0.00 C ATOM 1149 OG1 THR A 73 0.423 1.421 7.717 1.00 0.00 O ATOM 1150 CG2 THR A 73 1.432 3.444 7.066 1.00 0.00 C ATOM 0 H THR A 73 -1.119 0.757 5.406 1.00 0.00 H new ATOM 0 HA THR A 73 -1.296 3.265 6.890 1.00 0.00 H new ATOM 0 HB THR A 73 1.051 1.766 5.759 1.00 0.00 H new ATOM 0 HG1 THR A 73 0.032 0.568 7.433 1.00 0.00 H new ATOM 0 HG21 THR A 73 2.394 3.072 7.418 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.590 4.132 6.236 1.00 0.00 H new ATOM 0 HG23 THR A 73 0.926 3.966 7.878 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.153 3.161 3.746 1.00 0.00 N ATOM 1159 CA LEU A 74 0.091 3.973 2.542 1.00 0.00 C ATOM 1160 C LEU A 74 -1.189 4.426 1.816 1.00 0.00 C ATOM 1161 O LEU A 74 -1.205 5.525 1.251 1.00 0.00 O ATOM 1162 CB LEU A 74 1.002 3.187 1.582 1.00 0.00 C ATOM 1163 CG LEU A 74 2.506 3.295 1.894 1.00 0.00 C ATOM 1164 CD1 LEU A 74 3.288 2.304 1.027 1.00 0.00 C ATOM 1165 CD2 LEU A 74 3.068 4.686 1.600 1.00 0.00 C ATOM 0 H LEU A 74 0.117 2.183 3.639 1.00 0.00 H new ATOM 0 HA LEU A 74 0.576 4.891 2.874 1.00 0.00 H new ATOM 0 HB2 LEU A 74 0.714 2.136 1.607 1.00 0.00 H new ATOM 0 HB3 LEU A 74 0.829 3.541 0.566 1.00 0.00 H new ATOM 0 HG LEU A 74 2.615 3.082 2.957 1.00 0.00 H new ATOM 0 HD11 LEU A 74 4.352 2.384 1.252 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.948 1.290 1.237 1.00 0.00 H new ATOM 0 HD13 LEU A 74 3.121 2.531 -0.026 1.00 0.00 H new ATOM 0 HD21 LEU A 74 4.132 4.706 1.838 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.927 4.920 0.545 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.546 5.425 2.208 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.274 3.640 1.846 1.00 0.00 N ATOM 1178 CA ASN A 75 -3.541 4.021 1.205 1.00 0.00 C ATOM 1179 C ASN A 75 -4.127 5.332 1.771 1.00 0.00 C ATOM 1180 O ASN A 75 -4.746 6.099 1.036 1.00 0.00 O ATOM 1181 CB ASN A 75 -4.562 2.864 1.256 1.00 0.00 C ATOM 1182 CG ASN A 75 -5.350 2.782 2.555 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -4.821 2.915 3.644 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -6.649 2.595 2.494 1.00 0.00 N ATOM 0 H ASN A 75 -2.300 2.732 2.310 1.00 0.00 H new ATOM 0 HA ASN A 75 -3.316 4.221 0.157 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -5.261 2.975 0.427 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -4.034 1.922 1.104 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -7.200 2.563 3.351 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -7.106 2.482 1.589 1.00 0.00 H new ATOM 1191 N LYS A 76 -3.878 5.614 3.058 1.00 0.00 N ATOM 1192 CA LYS A 76 -4.327 6.803 3.795 1.00 0.00 C ATOM 1193 C LYS A 76 -3.863 8.098 3.121 1.00 0.00 C ATOM 1194 O LYS A 76 -4.646 9.032 2.953 1.00 0.00 O ATOM 1195 CB LYS A 76 -3.814 6.692 5.243 1.00 0.00 C ATOM 1196 CG LYS A 76 -4.672 7.488 6.235 1.00 0.00 C ATOM 1197 CD LYS A 76 -4.029 7.478 7.632 1.00 0.00 C ATOM 1198 CE LYS A 76 -5.001 7.893 8.747 1.00 0.00 C ATOM 1199 NZ LYS A 76 -5.534 9.270 8.565 1.00 0.00 N ATOM 0 H LYS A 76 -3.329 4.985 3.644 1.00 0.00 H new ATOM 0 HA LYS A 76 -5.416 6.845 3.797 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -3.800 5.643 5.540 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -2.786 7.050 5.289 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -4.783 8.515 5.887 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -5.673 7.059 6.286 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -3.649 6.478 7.843 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -3.172 8.152 7.636 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -5.832 7.188 8.779 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -4.492 7.830 9.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -6.184 9.497 9.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -4.747 9.949 8.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -6.045 9.328 7.661 1.00 0.00 H new ATOM 1213 N CYS A 77 -2.598 8.126 2.696 1.00 0.00 N ATOM 1214 CA CYS A 77 -2.016 9.198 1.890 1.00 0.00 C ATOM 1215 C CYS A 77 -2.517 9.153 0.433 1.00 0.00 C ATOM 1216 O CYS A 77 -2.945 10.178 -0.099 1.00 0.00 O ATOM 1217 CB CYS A 77 -0.486 9.094 1.984 1.00 0.00 C ATOM 1218 SG CYS A 77 0.274 10.555 1.213 1.00 0.00 S ATOM 0 H CYS A 77 -1.933 7.383 2.910 1.00 0.00 H new ATOM 0 HA CYS A 77 -2.334 10.166 2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.180 9.021 3.028 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -0.142 8.187 1.486 1.00 0.00 H new ATOM 0 HG CYS A 77 1.568 10.465 1.296 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.520 7.975 -0.206 1.00 0.00 N ATOM 1225 CA ALA A 78 -2.917 7.805 -1.611 1.00 0.00 C ATOM 1226 C ALA A 78 -4.356 8.279 -1.931 1.00 0.00 C ATOM 1227 O ALA A 78 -4.602 8.793 -3.025 1.00 0.00 O ATOM 1228 CB ALA A 78 -2.720 6.334 -2.000 1.00 0.00 C ATOM 0 H ALA A 78 -2.243 7.102 0.244 1.00 0.00 H new ATOM 0 HA ALA A 78 -2.276 8.453 -2.209 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.010 6.191 -3.041 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -1.672 6.062 -1.875 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -3.338 5.703 -1.361 1.00 0.00 H new