USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 417 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 33 CYS SG : rot 19:sc= 0.953 USER MOD Set 1.2: A 35 SER OG : rot -130:sc=-0.00276 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -0.322 X(o=0.2,f=0.26) USER MOD Set 1.4: A 61 CYS SG : rot 115:sc= -0.768 USER MOD Set 1.5: A 63 SER OG : rot -92:sc= -0.157 USER MOD Set 1.6: A 67 CYS SG : rot 108:sc= 0.495 USER MOD Set 2.1: A 18 CYS SG : rot 13:sc= 1.38 USER MOD Set 2.2: A 21 CYS SG : rot 129:sc= 0.112 USER MOD Set 2.3: A 42 CYS SG : rot -72:sc= -1.1! USER MOD Set 2.4: A 45 CYS SG : rot 109:sc= -1.79 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -150:sc= 0.0348 USER MOD Single : A 22 HIS : no HD1:sc= -0.268 X(o=-0.27,f=-0.23) USER MOD Single : A 32 GLN : amide:sc= -1.57! X(o=-1.6!,f=-1.7) USER MOD Single : A 38 SER OG : rot 180:sc= -0.0795 USER MOD Single : A 40 LYS NZ :NH3+ -169:sc= 0.399 (180deg=0.355) USER MOD Single : A 46 SER OG : rot 80:sc= -0.566 USER MOD Single : A 49 SER OG : rot 100:sc= -0.854 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -3.57! C(o=-3.6!,f=-9.4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ -146:sc= -0.159 (180deg=-1.36!) USER MOD Single : A 79 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN : amide:sc= -0.348 X(o=-0.35,f=0) USER MOD Single : A 85 THR OG1 : rot 72:sc= 0.603 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -6.257 7.362 4.080 1.00 0.00 N ATOM 184 CA CYS A 17 -6.924 6.887 2.873 1.00 0.00 C ATOM 185 C CYS A 17 -5.916 6.291 1.895 1.00 0.00 C ATOM 186 O CYS A 17 -4.714 6.536 1.999 1.00 0.00 O ATOM 187 CB CYS A 17 -7.687 8.030 2.204 1.00 0.00 C ATOM 188 SG CYS A 17 -9.368 8.261 2.830 1.00 0.00 S ATOM 0 HA CYS A 17 -7.630 6.108 3.160 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.129 8.956 2.343 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.733 7.843 1.131 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.932 9.252 2.205 1.00 0.00 H new ATOM 194 N CYS A 18 -6.415 5.505 0.946 1.00 0.00 N ATOM 195 CA CYS A 18 -5.560 4.872 -0.050 1.00 0.00 C ATOM 196 C CYS A 18 -5.078 5.889 -1.080 1.00 0.00 C ATOM 197 O CYS A 18 -5.800 6.822 -1.434 1.00 0.00 O ATOM 198 CB CYS A 18 -6.311 3.738 -0.751 1.00 0.00 C ATOM 199 SG CYS A 18 -5.264 2.704 -1.825 1.00 0.00 S ATOM 0 H CYS A 18 -7.407 5.292 0.846 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.691 4.461 0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.776 3.104 0.004 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.116 4.165 -1.349 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.012 2.963 -1.590 1.00 0.00 H new ATOM 204 N THR A 19 -3.851 5.704 -1.558 1.00 0.00 N ATOM 205 CA THR A 19 -3.271 6.605 -2.545 1.00 0.00 C ATOM 206 C THR A 19 -3.775 6.282 -3.947 1.00 0.00 C ATOM 207 O THR A 19 -3.864 7.162 -4.803 1.00 0.00 O ATOM 208 CB THR A 19 -1.732 6.534 -2.536 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.219 7.180 -1.366 1.00 0.00 O ATOM 210 CG2 THR A 19 -1.153 7.191 -3.780 1.00 0.00 C ATOM 0 H THR A 19 -3.240 4.937 -1.277 1.00 0.00 H new ATOM 0 HA THR A 19 -3.582 7.614 -2.273 1.00 0.00 H new ATOM 0 HB THR A 19 -1.438 5.484 -2.529 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.335 7.556 -1.561 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.065 7.129 -3.752 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.523 6.678 -4.668 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.456 8.238 -3.813 1.00 0.00 H new ATOM 218 N ILE A 20 -4.104 5.015 -4.175 1.00 0.00 N ATOM 219 CA ILE A 20 -4.600 4.576 -5.473 1.00 0.00 C ATOM 220 C ILE A 20 -6.112 4.749 -5.570 1.00 0.00 C ATOM 221 O ILE A 20 -6.635 5.173 -6.602 1.00 0.00 O ATOM 222 CB ILE A 20 -4.245 3.102 -5.744 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.727 2.927 -5.822 1.00 0.00 C ATOM 224 CG2 ILE A 20 -4.905 2.626 -7.029 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.277 1.489 -5.687 1.00 0.00 C ATOM 0 H ILE A 20 -4.036 4.274 -3.477 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.115 5.201 -6.223 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.620 2.495 -4.920 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.372 3.322 -6.774 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.260 3.521 -5.036 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.645 1.583 -7.207 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.987 2.720 -6.939 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.557 3.234 -7.864 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.190 1.440 -5.752 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.601 1.095 -4.724 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.715 0.894 -6.488 1.00 0.00 H new ATOM 237 N CYS A 21 -6.810 4.420 -4.489 1.00 0.00 N ATOM 238 CA CYS A 21 -8.263 4.540 -4.450 1.00 0.00 C ATOM 239 C CYS A 21 -8.682 5.916 -3.939 1.00 0.00 C ATOM 240 O CYS A 21 -9.508 6.592 -4.553 1.00 0.00 O ATOM 241 CB CYS A 21 -8.862 3.449 -3.559 1.00 0.00 C ATOM 242 SG CYS A 21 -8.246 1.773 -3.921 1.00 0.00 S ATOM 0 H CYS A 21 -6.393 4.068 -3.627 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.640 4.419 -5.466 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.647 3.687 -2.517 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.946 3.458 -3.671 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.833 1.216 -2.822 1.00 0.00 H new ATOM 247 N HIS A 22 -8.106 6.323 -2.813 1.00 0.00 N ATOM 248 CA HIS A 22 -8.418 7.619 -2.220 1.00 0.00 C ATOM 249 C HIS A 22 -9.880 7.679 -1.786 1.00 0.00 C ATOM 250 O HIS A 22 -10.569 8.668 -2.033 1.00 0.00 O ATOM 251 CB HIS A 22 -8.122 8.743 -3.213 1.00 0.00 C ATOM 252 CG HIS A 22 -6.725 9.274 -3.116 1.00 0.00 C ATOM 253 ND1 HIS A 22 -6.219 9.856 -1.973 1.00 0.00 N ATOM 254 CD2 HIS A 22 -5.725 9.308 -4.029 1.00 0.00 C ATOM 255 CE1 HIS A 22 -4.969 10.227 -2.187 1.00 0.00 C ATOM 256 NE2 HIS A 22 -4.645 9.905 -3.427 1.00 0.00 N ATOM 0 H HIS A 22 -7.421 5.775 -2.293 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.790 7.749 -1.339 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.294 8.377 -4.225 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -8.825 9.559 -3.046 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.769 8.935 -5.042 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.322 10.711 -1.470 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.740 10.073 -3.866 1.00 0.00 H new ATOM 380 N PHE A 30 -4.518 -2.551 5.531 1.00 0.00 N ATOM 381 CA PHE A 30 -4.017 -1.941 4.305 1.00 0.00 C ATOM 382 C PHE A 30 -2.495 -1.844 4.329 1.00 0.00 C ATOM 383 O PHE A 30 -1.887 -1.691 5.388 1.00 0.00 O ATOM 384 CB PHE A 30 -4.625 -0.549 4.117 1.00 0.00 C ATOM 385 CG PHE A 30 -3.835 0.544 4.778 1.00 0.00 C ATOM 386 CD1 PHE A 30 -2.664 1.013 4.206 1.00 0.00 C ATOM 387 CD2 PHE A 30 -4.264 1.102 5.972 1.00 0.00 C ATOM 388 CE1 PHE A 30 -1.935 2.020 4.811 1.00 0.00 C ATOM 389 CE2 PHE A 30 -3.539 2.109 6.581 1.00 0.00 C ATOM 390 CZ PHE A 30 -2.373 2.568 6.001 1.00 0.00 C ATOM 0 HA PHE A 30 -4.310 -2.574 3.468 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.703 -0.336 3.051 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.639 -0.547 4.517 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.316 0.587 3.276 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.174 0.746 6.431 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.024 2.378 4.354 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -3.885 2.537 7.511 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.805 3.354 6.477 1.00 0.00 H new ATOM 400 N VAL A 31 -1.884 -1.935 3.152 1.00 0.00 N ATOM 401 CA VAL A 31 -0.432 -1.857 3.036 1.00 0.00 C ATOM 402 C VAL A 31 0.043 -0.409 3.042 1.00 0.00 C ATOM 403 O VAL A 31 -0.370 0.393 2.205 1.00 0.00 O ATOM 404 CB VAL A 31 0.066 -2.544 1.750 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.586 -2.573 1.714 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.506 -3.949 1.641 1.00 0.00 C ATOM 0 H VAL A 31 -2.372 -2.063 2.265 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.017 -2.376 3.900 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.282 -1.968 0.893 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.919 -3.062 0.799 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.970 -1.553 1.741 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.960 -3.125 2.577 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.144 -4.419 0.727 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.190 -4.538 2.502 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.595 -3.898 1.616 1.00 0.00 H new ATOM 416 N GLN A 32 0.913 -0.081 3.992 1.00 0.00 N ATOM 417 CA GLN A 32 1.444 1.272 4.107 1.00 0.00 C ATOM 418 C GLN A 32 2.961 1.277 3.947 1.00 0.00 C ATOM 419 O GLN A 32 3.655 0.413 4.484 1.00 0.00 O ATOM 420 CB GLN A 32 1.060 1.880 5.457 1.00 0.00 C ATOM 421 CG GLN A 32 0.895 3.391 5.419 1.00 0.00 C ATOM 422 CD GLN A 32 2.199 4.127 5.658 1.00 0.00 C ATOM 423 OE1 GLN A 32 2.918 3.844 6.616 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.511 5.076 4.784 1.00 0.00 N ATOM 0 H GLN A 32 1.265 -0.733 4.693 1.00 0.00 H new ATOM 0 HA GLN A 32 1.011 1.874 3.309 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.127 1.429 5.797 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.824 1.625 6.192 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.489 3.684 4.451 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.169 3.692 6.174 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.885 5.277 4.004 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.377 5.604 4.892 1.00 0.00 H new ATOM 433 N CYS A 33 3.469 2.254 3.205 1.00 0.00 N ATOM 434 CA CYS A 33 4.903 2.372 2.972 1.00 0.00 C ATOM 435 C CYS A 33 5.651 2.594 4.284 1.00 0.00 C ATOM 436 O CYS A 33 5.342 3.501 5.058 1.00 0.00 O ATOM 437 CB CYS A 33 5.192 3.524 2.007 1.00 0.00 C ATOM 438 SG CYS A 33 6.581 3.211 0.871 1.00 0.00 S ATOM 0 H CYS A 33 2.908 2.977 2.754 1.00 0.00 H new ATOM 0 HA CYS A 33 5.251 1.439 2.528 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.296 3.726 1.421 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.405 4.423 2.585 1.00 0.00 H new ATOM 0 HG CYS A 33 6.816 1.934 0.814 1.00 0.00 H new ATOM 443 N PRO A 34 6.657 1.746 4.543 1.00 0.00 N ATOM 444 CA PRO A 34 7.470 1.830 5.760 1.00 0.00 C ATOM 445 C PRO A 34 8.372 3.059 5.771 1.00 0.00 C ATOM 446 O PRO A 34 9.108 3.292 6.730 1.00 0.00 O ATOM 447 CB PRO A 34 8.310 0.551 5.714 1.00 0.00 C ATOM 448 CG PRO A 34 8.385 0.199 4.268 1.00 0.00 C ATOM 449 CD PRO A 34 7.081 0.642 3.666 1.00 0.00 C ATOM 0 HA PRO A 34 6.855 1.921 6.655 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.303 0.714 6.134 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.846 -0.248 6.293 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.226 0.699 3.788 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.532 -0.873 4.134 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.206 0.973 2.635 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.349 -0.166 3.654 1.00 0.00 H new ATOM 457 N SER A 35 8.309 3.844 4.700 1.00 0.00 N ATOM 458 CA SER A 35 9.123 5.048 4.586 1.00 0.00 C ATOM 459 C SER A 35 8.255 6.263 4.271 1.00 0.00 C ATOM 460 O SER A 35 8.435 7.335 4.848 1.00 0.00 O ATOM 461 CB SER A 35 10.186 4.870 3.500 1.00 0.00 C ATOM 462 OG SER A 35 9.590 4.599 2.243 1.00 0.00 O ATOM 0 H SER A 35 7.703 3.668 3.899 1.00 0.00 H new ATOM 0 HA SER A 35 9.617 5.215 5.543 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.794 5.772 3.431 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.855 4.054 3.772 1.00 0.00 H new ATOM 0 HG SER A 35 10.016 3.813 1.841 1.00 0.00 H new ATOM 468 N VAL A 36 7.313 6.086 3.350 1.00 0.00 N ATOM 469 CA VAL A 36 6.416 7.165 2.957 1.00 0.00 C ATOM 470 C VAL A 36 5.066 7.039 3.655 1.00 0.00 C ATOM 471 O VAL A 36 4.365 6.035 3.528 1.00 0.00 O ATOM 472 CB VAL A 36 6.194 7.184 1.433 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.403 8.418 1.024 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.525 7.127 0.701 1.00 0.00 C ATOM 0 H VAL A 36 7.152 5.205 2.862 1.00 0.00 H new ATOM 0 HA VAL A 36 6.892 8.098 3.259 1.00 0.00 H new ATOM 0 HB VAL A 36 5.615 6.303 1.156 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.256 8.414 -0.056 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.434 8.410 1.522 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.952 9.314 1.312 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.350 7.141 -0.375 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.132 7.988 0.981 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.050 6.211 0.971 1.00 0.00 H new ATOM 484 N PRO A 37 4.690 8.082 4.410 1.00 0.00 N ATOM 485 CA PRO A 37 3.421 8.113 5.142 1.00 0.00 C ATOM 486 C PRO A 37 2.218 8.228 4.213 1.00 0.00 C ATOM 487 O PRO A 37 1.209 7.547 4.401 1.00 0.00 O ATOM 488 CB PRO A 37 3.545 9.366 6.014 1.00 0.00 C ATOM 489 CG PRO A 37 4.507 10.240 5.286 1.00 0.00 C ATOM 490 CD PRO A 37 5.476 9.312 4.606 1.00 0.00 C ATOM 0 HA PRO A 37 3.255 7.197 5.709 1.00 0.00 H new ATOM 0 HB2 PRO A 37 2.580 9.858 6.140 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.910 9.120 7.011 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.991 10.867 4.559 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.024 10.909 5.974 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.826 9.721 3.658 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.358 9.132 5.220 1.00 0.00 H new ATOM 498 N SER A 38 2.331 9.092 3.209 1.00 0.00 N ATOM 499 CA SER A 38 1.251 9.297 2.252 1.00 0.00 C ATOM 500 C SER A 38 0.922 8.002 1.517 1.00 0.00 C ATOM 501 O SER A 38 -0.245 7.648 1.349 1.00 0.00 O ATOM 502 CB SER A 38 1.633 10.385 1.246 1.00 0.00 C ATOM 503 OG SER A 38 2.662 9.940 0.379 1.00 0.00 O ATOM 0 H SER A 38 3.160 9.661 3.038 1.00 0.00 H new ATOM 0 HA SER A 38 0.366 9.615 2.803 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.758 10.668 0.661 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.962 11.277 1.778 1.00 0.00 H new ATOM 0 HG SER A 38 2.887 10.653 -0.255 1.00 0.00 H new ATOM 509 N HIS A 39 1.961 7.296 1.080 1.00 0.00 N ATOM 510 CA HIS A 39 1.785 6.039 0.363 1.00 0.00 C ATOM 511 C HIS A 39 0.913 5.075 1.163 1.00 0.00 C ATOM 512 O HIS A 39 1.342 4.533 2.182 1.00 0.00 O ATOM 513 CB HIS A 39 3.142 5.397 0.074 1.00 0.00 C ATOM 514 CG HIS A 39 3.802 5.923 -1.164 1.00 0.00 C ATOM 515 ND1 HIS A 39 5.021 5.468 -1.618 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.404 6.871 -2.044 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.345 6.113 -2.724 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.380 6.971 -3.004 1.00 0.00 N ATOM 0 H HIS A 39 2.934 7.574 1.210 1.00 0.00 H new ATOM 0 HA HIS A 39 1.286 6.255 -0.582 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.802 5.562 0.926 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.011 4.319 -0.024 1.00 0.00 H new ATOM 0 HD1 HIS A 39 5.585 4.746 -1.170 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.489 7.443 -1.999 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.246 5.964 -3.301 1.00 0.00 H new ATOM 526 N LYS A 40 -0.313 4.866 0.696 1.00 0.00 N ATOM 527 CA LYS A 40 -1.245 3.968 1.366 1.00 0.00 C ATOM 528 C LYS A 40 -1.946 3.061 0.360 1.00 0.00 C ATOM 529 O LYS A 40 -2.900 3.471 -0.301 1.00 0.00 O ATOM 530 CB LYS A 40 -2.283 4.771 2.154 1.00 0.00 C ATOM 531 CG LYS A 40 -1.816 5.171 3.543 1.00 0.00 C ATOM 532 CD LYS A 40 -2.903 5.911 4.304 1.00 0.00 C ATOM 533 CE LYS A 40 -2.811 7.414 4.087 1.00 0.00 C ATOM 534 NZ LYS A 40 -1.766 8.036 4.945 1.00 0.00 N ATOM 0 H LYS A 40 -0.684 5.307 -0.145 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.676 3.345 2.056 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.537 5.670 1.592 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.196 4.181 2.242 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.522 4.281 4.100 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.932 5.803 3.463 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.881 5.555 3.981 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.818 5.690 5.368 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.588 7.617 3.039 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.777 7.872 4.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.858 9.071 4.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.884 7.712 5.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.824 7.760 4.600 1.00 0.00 H new ATOM 548 N PHE A 41 -1.467 1.826 0.249 1.00 0.00 N ATOM 549 CA PHE A 41 -2.049 0.861 -0.676 1.00 0.00 C ATOM 550 C PHE A 41 -2.748 -0.265 0.080 1.00 0.00 C ATOM 551 O PHE A 41 -2.179 -0.860 0.995 1.00 0.00 O ATOM 552 CB PHE A 41 -0.966 0.281 -1.589 1.00 0.00 C ATOM 553 CG PHE A 41 0.132 1.255 -1.910 1.00 0.00 C ATOM 554 CD1 PHE A 41 0.027 2.103 -3.001 1.00 0.00 C ATOM 555 CD2 PHE A 41 1.268 1.323 -1.120 1.00 0.00 C ATOM 556 CE1 PHE A 41 1.036 2.999 -3.299 1.00 0.00 C ATOM 557 CE2 PHE A 41 2.280 2.218 -1.413 1.00 0.00 C ATOM 558 CZ PHE A 41 2.163 3.058 -2.503 1.00 0.00 C ATOM 0 H PHE A 41 -0.678 1.470 0.788 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.789 1.380 -1.285 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.533 -0.598 -1.112 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.427 -0.054 -2.518 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.853 2.063 -3.625 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.364 0.669 -0.266 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.943 3.653 -4.154 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.161 2.260 -0.790 1.00 0.00 H new ATOM 0 HZ PHE A 41 2.951 3.760 -2.732 1.00 0.00 H new ATOM 568 N CYS A 42 -3.986 -0.550 -0.309 1.00 0.00 N ATOM 569 CA CYS A 42 -4.766 -1.603 0.331 1.00 0.00 C ATOM 570 C CYS A 42 -4.453 -2.963 -0.286 1.00 0.00 C ATOM 571 O CYS A 42 -3.551 -3.089 -1.114 1.00 0.00 O ATOM 572 CB CYS A 42 -6.261 -1.306 0.208 1.00 0.00 C ATOM 573 SG CYS A 42 -6.786 -0.816 -1.466 1.00 0.00 S ATOM 0 H CYS A 42 -4.471 -0.066 -1.065 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.494 -1.632 1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.822 -2.191 0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.521 -0.511 0.906 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.355 0.384 -1.722 1.00 0.00 H new ATOM 578 N PHE A 43 -5.206 -3.979 0.123 1.00 0.00 N ATOM 579 CA PHE A 43 -5.010 -5.330 -0.389 1.00 0.00 C ATOM 580 C PHE A 43 -5.220 -5.376 -1.900 1.00 0.00 C ATOM 581 O PHE A 43 -4.366 -5.836 -2.657 1.00 0.00 O ATOM 582 CB PHE A 43 -5.969 -6.304 0.300 1.00 0.00 C ATOM 583 CG PHE A 43 -5.457 -6.820 1.615 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.770 -5.985 2.481 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.662 -8.139 1.984 1.00 0.00 C ATOM 586 CE1 PHE A 43 -4.297 -6.457 3.691 1.00 0.00 C ATOM 587 CE2 PHE A 43 -5.192 -8.617 3.192 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.510 -7.775 4.048 1.00 0.00 C ATOM 0 H PHE A 43 -5.957 -3.892 0.807 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.984 -5.627 -0.173 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.925 -5.807 0.461 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.157 -7.148 -0.364 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.602 -4.954 2.208 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.196 -8.802 1.319 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.761 -5.796 4.357 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.358 -9.648 3.467 1.00 0.00 H new ATOM 0 HZ PHE A 43 -4.144 -8.146 4.994 1.00 0.00 H new ATOM 598 N PRO A 44 -6.386 -4.887 -2.349 1.00 0.00 N ATOM 599 CA PRO A 44 -6.737 -4.860 -3.772 1.00 0.00 C ATOM 600 C PRO A 44 -5.900 -3.855 -4.557 1.00 0.00 C ATOM 601 O PRO A 44 -6.279 -3.436 -5.651 1.00 0.00 O ATOM 602 CB PRO A 44 -8.209 -4.441 -3.766 1.00 0.00 C ATOM 603 CG PRO A 44 -8.383 -3.684 -2.495 1.00 0.00 C ATOM 604 CD PRO A 44 -7.450 -4.322 -1.503 1.00 0.00 C ATOM 0 HA PRO A 44 -6.555 -5.820 -4.255 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.448 -3.822 -4.631 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.868 -5.309 -3.803 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.144 -2.629 -2.633 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.415 -3.735 -2.149 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.056 -3.592 -0.796 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.951 -5.094 -0.919 1.00 0.00 H new ATOM 612 N CYS A 45 -4.760 -3.472 -3.992 1.00 0.00 N ATOM 613 CA CYS A 45 -3.869 -2.516 -4.638 1.00 0.00 C ATOM 614 C CYS A 45 -2.438 -3.047 -4.677 1.00 0.00 C ATOM 615 O CYS A 45 -1.727 -2.872 -5.666 1.00 0.00 O ATOM 616 CB CYS A 45 -3.907 -1.175 -3.903 1.00 0.00 C ATOM 617 SG CYS A 45 -5.127 0.003 -4.568 1.00 0.00 S ATOM 0 H CYS A 45 -4.431 -3.809 -3.087 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.213 -2.371 -5.662 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.128 -1.356 -2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.917 -0.720 -3.947 1.00 0.00 H new ATOM 0 HG CYS A 45 -6.108 0.134 -3.725 1.00 0.00 H new ATOM 622 N SER A 46 -2.024 -3.696 -3.594 1.00 0.00 N ATOM 623 CA SER A 46 -0.678 -4.249 -3.502 1.00 0.00 C ATOM 624 C SER A 46 -0.534 -5.479 -4.394 1.00 0.00 C ATOM 625 O SER A 46 0.502 -5.683 -5.027 1.00 0.00 O ATOM 626 CB SER A 46 -0.351 -4.616 -2.053 1.00 0.00 C ATOM 627 OG SER A 46 0.247 -3.525 -1.374 1.00 0.00 O ATOM 0 H SER A 46 -2.601 -3.852 -2.768 1.00 0.00 H new ATOM 0 HA SER A 46 0.024 -3.488 -3.844 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.263 -4.915 -1.536 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.322 -5.473 -2.034 1.00 0.00 H new ATOM 0 HG SER A 46 -0.448 -2.894 -1.093 1.00 0.00 H new ATOM 633 N ARG A 47 -1.582 -6.295 -4.439 1.00 0.00 N ATOM 634 CA ARG A 47 -1.573 -7.506 -5.251 1.00 0.00 C ATOM 635 C ARG A 47 -1.212 -7.186 -6.699 1.00 0.00 C ATOM 636 O ARG A 47 -0.219 -7.687 -7.226 1.00 0.00 O ATOM 637 CB ARG A 47 -2.938 -8.193 -5.195 1.00 0.00 C ATOM 638 CG ARG A 47 -3.421 -8.474 -3.781 1.00 0.00 C ATOM 639 CD ARG A 47 -4.925 -8.698 -3.740 1.00 0.00 C ATOM 640 NE ARG A 47 -5.336 -9.810 -4.593 1.00 0.00 N ATOM 641 CZ ARG A 47 -6.605 -10.130 -4.822 1.00 0.00 C ATOM 642 NH1 ARG A 47 -7.580 -9.427 -4.265 1.00 0.00 N ATOM 643 NH2 ARG A 47 -6.899 -11.156 -5.610 1.00 0.00 N ATOM 0 H ARG A 47 -2.448 -6.140 -3.923 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.818 -8.180 -4.846 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.672 -7.567 -5.703 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.885 -9.132 -5.745 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.910 -9.354 -3.389 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.159 -7.638 -3.133 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.234 -8.895 -2.714 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.436 -7.789 -4.058 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.609 -10.371 -5.037 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.357 -8.638 -3.659 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.553 -9.675 -4.443 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -6.151 -11.699 -6.040 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.873 -11.401 -5.786 1.00 0.00 H new ATOM 657 N GLU A 48 -2.025 -6.349 -7.336 1.00 0.00 N ATOM 658 CA GLU A 48 -1.791 -5.964 -8.722 1.00 0.00 C ATOM 659 C GLU A 48 -0.311 -5.689 -8.969 1.00 0.00 C ATOM 660 O GLU A 48 0.183 -5.843 -10.086 1.00 0.00 O ATOM 661 CB GLU A 48 -2.617 -4.726 -9.078 1.00 0.00 C ATOM 662 CG GLU A 48 -4.104 -5.005 -9.216 1.00 0.00 C ATOM 663 CD GLU A 48 -4.414 -5.972 -10.342 1.00 0.00 C ATOM 664 OE1 GLU A 48 -3.748 -5.890 -11.395 1.00 0.00 O ATOM 665 OE2 GLU A 48 -5.323 -6.811 -10.170 1.00 0.00 O ATOM 0 H GLU A 48 -2.851 -5.925 -6.914 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.100 -6.793 -9.358 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.468 -3.967 -8.310 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.246 -4.309 -10.014 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.482 -5.412 -8.278 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.631 -4.067 -9.392 1.00 0.00 H new ATOM 672 N SER A 49 0.392 -5.282 -7.917 1.00 0.00 N ATOM 673 CA SER A 49 1.815 -4.981 -8.019 1.00 0.00 C ATOM 674 C SER A 49 2.652 -6.241 -7.822 1.00 0.00 C ATOM 675 O SER A 49 3.725 -6.384 -8.409 1.00 0.00 O ATOM 676 CB SER A 49 2.211 -3.926 -6.983 1.00 0.00 C ATOM 677 OG SER A 49 1.813 -2.630 -7.398 1.00 0.00 O ATOM 0 H SER A 49 -0.001 -5.153 -6.984 1.00 0.00 H new ATOM 0 HA SER A 49 2.007 -4.590 -9.018 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.750 -4.162 -6.024 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.290 -3.948 -6.831 1.00 0.00 H new ATOM 0 HG SER A 49 0.982 -2.381 -6.941 1.00 0.00 H new ATOM 683 N ILE A 50 2.154 -7.151 -6.992 1.00 0.00 N ATOM 684 CA ILE A 50 2.855 -8.400 -6.718 1.00 0.00 C ATOM 685 C ILE A 50 2.850 -9.312 -7.940 1.00 0.00 C ATOM 686 O ILE A 50 3.766 -10.111 -8.136 1.00 0.00 O ATOM 687 CB ILE A 50 2.225 -9.149 -5.529 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.279 -8.286 -4.267 1.00 0.00 C ATOM 689 CG2 ILE A 50 2.938 -10.474 -5.302 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.507 -8.867 -3.104 1.00 0.00 C ATOM 0 H ILE A 50 1.268 -7.047 -6.497 1.00 0.00 H new ATOM 0 HA ILE A 50 3.883 -8.138 -6.468 1.00 0.00 H new ATOM 0 HB ILE A 50 1.180 -9.355 -5.760 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.320 -8.153 -3.972 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.884 -7.296 -4.496 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.482 -10.993 -4.459 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.853 -11.091 -6.196 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.991 -10.289 -5.088 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.590 -8.202 -2.244 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.458 -8.974 -3.381 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.916 -9.844 -2.848 1.00 0.00 H new ATOM 702 N LYS A 51 1.812 -9.186 -8.761 1.00 0.00 N ATOM 703 CA LYS A 51 1.688 -9.997 -9.967 1.00 0.00 C ATOM 704 C LYS A 51 2.462 -9.373 -11.124 1.00 0.00 C ATOM 705 O LYS A 51 3.215 -10.055 -11.818 1.00 0.00 O ATOM 706 CB LYS A 51 0.215 -10.154 -10.351 1.00 0.00 C ATOM 707 CG LYS A 51 -0.712 -10.305 -9.157 1.00 0.00 C ATOM 708 CD LYS A 51 -2.093 -9.742 -9.448 1.00 0.00 C ATOM 709 CE LYS A 51 -3.021 -10.806 -10.013 1.00 0.00 C ATOM 710 NZ LYS A 51 -4.198 -10.206 -10.701 1.00 0.00 N ATOM 0 H LYS A 51 1.045 -8.530 -8.613 1.00 0.00 H new ATOM 0 HA LYS A 51 2.110 -10.980 -9.759 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.095 -9.286 -10.933 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.107 -11.026 -10.996 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.796 -11.359 -8.892 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.283 -9.793 -8.296 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.521 -9.334 -8.532 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.009 -8.918 -10.156 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -2.471 -11.433 -10.715 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.363 -11.455 -9.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.806 -10.963 -11.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.738 -9.628 -10.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.873 -9.607 -11.486 1.00 0.00 H new ATOM 724 N ALA A 52 2.273 -8.073 -11.324 1.00 0.00 N ATOM 725 CA ALA A 52 2.956 -7.358 -12.395 1.00 0.00 C ATOM 726 C ALA A 52 4.470 -7.426 -12.222 1.00 0.00 C ATOM 727 O ALA A 52 5.195 -7.763 -13.156 1.00 0.00 O ATOM 728 CB ALA A 52 2.493 -5.909 -12.441 1.00 0.00 C ATOM 0 H ALA A 52 1.653 -7.494 -10.758 1.00 0.00 H new ATOM 0 HA ALA A 52 2.702 -7.840 -13.339 1.00 0.00 H new ATOM 0 HB1 ALA A 52 3.011 -5.387 -13.245 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.418 -5.876 -12.620 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.717 -5.425 -11.491 1.00 0.00 H new ATOM 734 N GLN A 53 4.938 -7.103 -11.020 1.00 0.00 N ATOM 735 CA GLN A 53 6.366 -7.127 -10.727 1.00 0.00 C ATOM 736 C GLN A 53 6.890 -8.558 -10.685 1.00 0.00 C ATOM 737 O GLN A 53 7.709 -8.955 -11.514 1.00 0.00 O ATOM 738 CB GLN A 53 6.646 -6.430 -9.394 1.00 0.00 C ATOM 739 CG GLN A 53 6.670 -4.913 -9.493 1.00 0.00 C ATOM 740 CD GLN A 53 6.649 -4.239 -8.136 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.694 -3.884 -7.590 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.455 -4.058 -7.582 1.00 0.00 N ATOM 0 H GLN A 53 4.350 -6.822 -10.235 1.00 0.00 H new ATOM 0 HA GLN A 53 6.883 -6.594 -11.524 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.885 -6.727 -8.672 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.605 -6.776 -9.007 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.563 -4.602 -10.035 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.811 -4.577 -10.075 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.614 -4.368 -8.070 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.379 -3.609 -6.669 1.00 0.00 H new ATOM 751 N GLY A 54 6.411 -9.331 -9.714 1.00 0.00 N ATOM 752 CA GLY A 54 6.843 -10.710 -9.583 1.00 0.00 C ATOM 753 C GLY A 54 6.326 -11.361 -8.316 1.00 0.00 C ATOM 754 O GLY A 54 6.857 -11.131 -7.230 1.00 0.00 O ATOM 0 H GLY A 54 5.732 -9.026 -9.016 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.499 -11.279 -10.447 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.932 -10.749 -9.589 1.00 0.00 H new ATOM 758 N ALA A 55 5.284 -12.175 -8.453 1.00 0.00 N ATOM 759 CA ALA A 55 4.695 -12.862 -7.310 1.00 0.00 C ATOM 760 C ALA A 55 5.714 -13.770 -6.631 1.00 0.00 C ATOM 761 O ALA A 55 5.753 -13.870 -5.404 1.00 0.00 O ATOM 762 CB ALA A 55 3.478 -13.664 -7.746 1.00 0.00 C ATOM 0 H ALA A 55 4.830 -12.375 -9.345 1.00 0.00 H new ATOM 0 HA ALA A 55 4.380 -12.109 -6.588 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.048 -14.172 -6.882 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.736 -12.993 -8.179 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.776 -14.403 -8.490 1.00 0.00 H new ATOM 768 N THR A 56 6.538 -14.434 -7.436 1.00 0.00 N ATOM 769 CA THR A 56 7.556 -15.336 -6.912 1.00 0.00 C ATOM 770 C THR A 56 8.814 -14.573 -6.512 1.00 0.00 C ATOM 771 O THR A 56 9.411 -14.845 -5.471 1.00 0.00 O ATOM 772 CB THR A 56 7.932 -16.418 -7.943 1.00 0.00 C ATOM 773 OG1 THR A 56 6.777 -17.192 -8.283 1.00 0.00 O ATOM 774 CG2 THR A 56 9.019 -17.331 -7.397 1.00 0.00 C ATOM 0 H THR A 56 6.520 -14.364 -8.453 1.00 0.00 H new ATOM 0 HA THR A 56 7.130 -15.816 -6.031 1.00 0.00 H new ATOM 0 HB THR A 56 8.312 -15.922 -8.836 1.00 0.00 H new ATOM 0 HG1 THR A 56 7.024 -17.876 -8.940 1.00 0.00 H new ATOM 0 HG21 THR A 56 9.268 -18.087 -8.142 1.00 0.00 H new ATOM 0 HG22 THR A 56 9.907 -16.742 -7.167 1.00 0.00 H new ATOM 0 HG23 THR A 56 8.662 -17.819 -6.490 1.00 0.00 H new ATOM 782 N GLY A 57 9.210 -13.616 -7.345 1.00 0.00 N ATOM 783 CA GLY A 57 10.395 -12.828 -7.059 1.00 0.00 C ATOM 784 C GLY A 57 10.126 -11.718 -6.061 1.00 0.00 C ATOM 785 O GLY A 57 9.282 -11.861 -5.178 1.00 0.00 O ATOM 0 H GLY A 57 8.732 -13.372 -8.212 1.00 0.00 H new ATOM 0 HA2 GLY A 57 11.177 -13.481 -6.670 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.773 -12.396 -7.986 1.00 0.00 H new ATOM 789 N GLU A 58 10.848 -10.611 -6.202 1.00 0.00 N ATOM 790 CA GLU A 58 10.684 -9.474 -5.303 1.00 0.00 C ATOM 791 C GLU A 58 9.593 -8.535 -5.807 1.00 0.00 C ATOM 792 O GLU A 58 9.191 -8.598 -6.969 1.00 0.00 O ATOM 793 CB GLU A 58 12.004 -8.712 -5.163 1.00 0.00 C ATOM 794 CG GLU A 58 12.534 -8.166 -6.479 1.00 0.00 C ATOM 795 CD GLU A 58 14.039 -7.983 -6.470 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.712 -8.642 -5.650 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.544 -7.180 -7.282 1.00 0.00 O ATOM 0 H GLU A 58 11.551 -10.477 -6.929 1.00 0.00 H new ATOM 0 HA GLU A 58 10.388 -9.856 -4.326 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.865 -7.886 -4.466 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.752 -9.374 -4.727 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.259 -8.844 -7.287 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.057 -7.209 -6.690 1.00 0.00 H new ATOM 804 N VAL A 59 9.116 -7.663 -4.924 1.00 0.00 N ATOM 805 CA VAL A 59 8.071 -6.710 -5.278 1.00 0.00 C ATOM 806 C VAL A 59 8.285 -5.374 -4.576 1.00 0.00 C ATOM 807 O VAL A 59 8.097 -5.261 -3.364 1.00 0.00 O ATOM 808 CB VAL A 59 6.674 -7.249 -4.918 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.620 -6.167 -5.101 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.343 -8.474 -5.757 1.00 0.00 C ATOM 0 H VAL A 59 9.437 -7.597 -3.958 1.00 0.00 H new ATOM 0 HA VAL A 59 8.128 -6.564 -6.357 1.00 0.00 H new ATOM 0 HB VAL A 59 6.678 -7.545 -3.869 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.640 -6.567 -4.842 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.850 -5.321 -4.453 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.614 -5.837 -6.140 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.352 -8.842 -5.489 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.357 -8.206 -6.813 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.082 -9.253 -5.570 1.00 0.00 H new ATOM 820 N TYR A 60 8.678 -4.364 -5.344 1.00 0.00 N ATOM 821 CA TYR A 60 8.920 -3.035 -4.796 1.00 0.00 C ATOM 822 C TYR A 60 7.611 -2.272 -4.621 1.00 0.00 C ATOM 823 O TYR A 60 6.550 -2.728 -5.048 1.00 0.00 O ATOM 824 CB TYR A 60 9.864 -2.249 -5.706 1.00 0.00 C ATOM 825 CG TYR A 60 11.291 -2.747 -5.674 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.579 -4.099 -5.819 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.352 -1.867 -5.499 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.881 -4.559 -5.790 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.657 -2.318 -5.470 1.00 0.00 C ATOM 830 CZ TYR A 60 13.916 -3.665 -5.616 1.00 0.00 C ATOM 831 OH TYR A 60 15.215 -4.119 -5.586 1.00 0.00 O ATOM 0 H TYR A 60 8.836 -4.441 -6.349 1.00 0.00 H new ATOM 0 HA TYR A 60 9.385 -3.152 -3.817 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.494 -2.299 -6.730 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.848 -1.199 -5.412 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.771 -4.802 -5.957 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.153 -0.812 -5.384 1.00 0.00 H new ATOM 0 HE1 TYR A 60 13.087 -5.613 -5.903 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.470 -1.620 -5.334 1.00 0.00 H new ATOM 0 HH TYR A 60 15.823 -3.362 -5.457 1.00 0.00 H new ATOM 841 N CYS A 61 7.693 -1.106 -3.989 1.00 0.00 N ATOM 842 CA CYS A 61 6.517 -0.276 -3.756 1.00 0.00 C ATOM 843 C CYS A 61 5.525 -0.404 -4.909 1.00 0.00 C ATOM 844 O CYS A 61 5.891 -0.360 -6.083 1.00 0.00 O ATOM 845 CB CYS A 61 6.926 1.187 -3.580 1.00 0.00 C ATOM 846 SG CYS A 61 5.677 2.212 -2.739 1.00 0.00 S ATOM 0 H CYS A 61 8.563 -0.714 -3.629 1.00 0.00 H new ATOM 0 HA CYS A 61 6.033 -0.622 -2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.856 1.227 -3.012 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.132 1.616 -4.561 1.00 0.00 H new ATOM 0 HG CYS A 61 6.151 2.628 -1.602 1.00 0.00 H new ATOM 851 N PRO A 62 4.238 -0.565 -4.566 1.00 0.00 N ATOM 852 CA PRO A 62 3.166 -0.701 -5.557 1.00 0.00 C ATOM 853 C PRO A 62 2.905 0.598 -6.310 1.00 0.00 C ATOM 854 O PRO A 62 2.009 0.670 -7.152 1.00 0.00 O ATOM 855 CB PRO A 62 1.949 -1.084 -4.712 1.00 0.00 C ATOM 856 CG PRO A 62 2.239 -0.535 -3.358 1.00 0.00 C ATOM 857 CD PRO A 62 3.730 -0.627 -3.185 1.00 0.00 C ATOM 0 HA PRO A 62 3.413 -1.431 -6.328 1.00 0.00 H new ATOM 0 HB2 PRO A 62 1.033 -0.660 -5.123 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.814 -2.165 -4.680 1.00 0.00 H new ATOM 0 HG2 PRO A 62 1.899 0.497 -3.274 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.721 -1.105 -2.587 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.115 0.192 -2.578 1.00 0.00 H new ATOM 0 HD3 PRO A 62 4.021 -1.554 -2.691 1.00 0.00 H new ATOM 865 N SER A 63 3.692 1.624 -6.002 1.00 0.00 N ATOM 866 CA SER A 63 3.543 2.923 -6.648 1.00 0.00 C ATOM 867 C SER A 63 4.484 3.047 -7.842 1.00 0.00 C ATOM 868 O SER A 63 4.202 3.769 -8.797 1.00 0.00 O ATOM 869 CB SER A 63 3.817 4.048 -5.648 1.00 0.00 C ATOM 870 OG SER A 63 5.207 4.206 -5.427 1.00 0.00 O ATOM 0 H SER A 63 4.439 1.581 -5.309 1.00 0.00 H new ATOM 0 HA SER A 63 2.517 3.008 -7.006 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.397 4.982 -6.022 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.318 3.829 -4.704 1.00 0.00 H new ATOM 0 HG SER A 63 5.482 3.655 -4.665 1.00 0.00 H new ATOM 876 N GLY A 64 5.607 2.337 -7.779 1.00 0.00 N ATOM 877 CA GLY A 64 6.574 2.382 -8.860 1.00 0.00 C ATOM 878 C GLY A 64 7.689 3.375 -8.600 1.00 0.00 C ATOM 879 O GLY A 64 8.233 3.964 -9.533 1.00 0.00 O ATOM 0 H GLY A 64 5.864 1.732 -6.999 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.002 1.390 -9.002 1.00 0.00 H new ATOM 0 HA3 GLY A 64 6.066 2.646 -9.787 1.00 0.00 H new ATOM 883 N GLU A 65 8.027 3.564 -7.328 1.00 0.00 N ATOM 884 CA GLU A 65 9.083 4.496 -6.949 1.00 0.00 C ATOM 885 C GLU A 65 10.248 3.761 -6.293 1.00 0.00 C ATOM 886 O GLU A 65 11.342 4.307 -6.153 1.00 0.00 O ATOM 887 CB GLU A 65 8.536 5.560 -5.996 1.00 0.00 C ATOM 888 CG GLU A 65 7.394 6.374 -6.582 1.00 0.00 C ATOM 889 CD GLU A 65 7.295 7.761 -5.978 1.00 0.00 C ATOM 890 OE1 GLU A 65 6.743 7.886 -4.865 1.00 0.00 O ATOM 891 OE2 GLU A 65 7.772 8.721 -6.618 1.00 0.00 O ATOM 0 H GLU A 65 7.585 3.085 -6.543 1.00 0.00 H new ATOM 0 HA GLU A 65 9.446 4.981 -7.855 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.193 5.075 -5.082 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.345 6.234 -5.715 1.00 0.00 H new ATOM 0 HG2 GLU A 65 7.530 6.460 -7.660 1.00 0.00 H new ATOM 0 HG3 GLU A 65 6.455 5.844 -6.421 1.00 0.00 H new ATOM 898 N LYS A 66 10.005 2.517 -5.892 1.00 0.00 N ATOM 899 CA LYS A 66 11.033 1.705 -5.252 1.00 0.00 C ATOM 900 C LYS A 66 11.483 2.335 -3.937 1.00 0.00 C ATOM 901 O LYS A 66 12.680 2.475 -3.682 1.00 0.00 O ATOM 902 CB LYS A 66 12.233 1.535 -6.185 1.00 0.00 C ATOM 903 CG LYS A 66 11.899 0.814 -7.480 1.00 0.00 C ATOM 904 CD LYS A 66 13.040 0.905 -8.480 1.00 0.00 C ATOM 905 CE LYS A 66 14.118 -0.129 -8.192 1.00 0.00 C ATOM 906 NZ LYS A 66 15.087 0.351 -7.169 1.00 0.00 N ATOM 0 H LYS A 66 9.105 2.050 -5.999 1.00 0.00 H new ATOM 0 HA LYS A 66 10.606 0.725 -5.038 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.641 2.518 -6.421 1.00 0.00 H new ATOM 0 HB3 LYS A 66 13.014 0.983 -5.662 1.00 0.00 H new ATOM 0 HG2 LYS A 66 11.682 -0.233 -7.269 1.00 0.00 H new ATOM 0 HG3 LYS A 66 10.997 1.245 -7.915 1.00 0.00 H new ATOM 0 HD2 LYS A 66 12.654 0.758 -9.489 1.00 0.00 H new ATOM 0 HD3 LYS A 66 13.475 1.904 -8.448 1.00 0.00 H new ATOM 0 HE2 LYS A 66 13.653 -1.052 -7.847 1.00 0.00 H new ATOM 0 HE3 LYS A 66 14.650 -0.365 -9.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 16.033 -0.022 -7.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 15.115 1.391 -7.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 14.791 0.021 -6.228 1.00 0.00 H new ATOM 920 N CYS A 67 10.518 2.711 -3.105 1.00 0.00 N ATOM 921 CA CYS A 67 10.814 3.325 -1.817 1.00 0.00 C ATOM 922 C CYS A 67 11.570 2.354 -0.913 1.00 0.00 C ATOM 923 O CYS A 67 11.088 1.271 -0.583 1.00 0.00 O ATOM 924 CB CYS A 67 9.521 3.774 -1.133 1.00 0.00 C ATOM 925 SG CYS A 67 8.357 4.636 -2.237 1.00 0.00 S ATOM 0 H CYS A 67 9.523 2.601 -3.300 1.00 0.00 H new ATOM 0 HA CYS A 67 11.445 4.196 -1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.025 2.901 -0.709 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.772 4.433 -0.302 1.00 0.00 H new ATOM 0 HG CYS A 67 7.346 3.860 -2.493 1.00 0.00 H new ATOM 930 N PRO A 68 12.784 2.751 -0.503 1.00 0.00 N ATOM 931 CA PRO A 68 13.632 1.932 0.368 1.00 0.00 C ATOM 932 C PRO A 68 13.079 1.830 1.785 1.00 0.00 C ATOM 933 O PRO A 68 12.224 2.619 2.187 1.00 0.00 O ATOM 934 CB PRO A 68 14.968 2.680 0.368 1.00 0.00 C ATOM 935 CG PRO A 68 14.610 4.094 0.061 1.00 0.00 C ATOM 936 CD PRO A 68 13.422 4.030 -0.858 1.00 0.00 C ATOM 0 HA PRO A 68 13.704 0.903 0.016 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.467 2.599 1.333 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.650 2.273 -0.379 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.370 4.642 0.972 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.443 4.613 -0.413 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.748 4.872 -0.702 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.723 4.052 -1.905 1.00 0.00 H new ATOM 944 N LEU A 69 13.573 0.853 2.539 1.00 0.00 N ATOM 945 CA LEU A 69 13.128 0.648 3.913 1.00 0.00 C ATOM 946 C LEU A 69 13.626 1.769 4.819 1.00 0.00 C ATOM 947 O LEU A 69 14.753 2.244 4.676 1.00 0.00 O ATOM 948 CB LEU A 69 13.624 -0.702 4.433 1.00 0.00 C ATOM 949 CG LEU A 69 12.703 -1.897 4.183 1.00 0.00 C ATOM 950 CD1 LEU A 69 13.514 -3.174 4.032 1.00 0.00 C ATOM 951 CD2 LEU A 69 11.691 -2.036 5.311 1.00 0.00 C ATOM 0 H LEU A 69 14.281 0.191 2.222 1.00 0.00 H new ATOM 0 HA LEU A 69 12.038 0.656 3.922 1.00 0.00 H new ATOM 0 HB2 LEU A 69 14.591 -0.912 3.976 1.00 0.00 H new ATOM 0 HB3 LEU A 69 13.791 -0.616 5.507 1.00 0.00 H new ATOM 0 HG LEU A 69 12.160 -1.724 3.254 1.00 0.00 H new ATOM 0 HD11 LEU A 69 12.841 -4.013 3.855 1.00 0.00 H new ATOM 0 HD12 LEU A 69 14.198 -3.073 3.189 1.00 0.00 H new ATOM 0 HD13 LEU A 69 14.085 -3.353 4.943 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.044 -2.891 5.116 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.216 -2.186 6.254 1.00 0.00 H new ATOM 0 HD23 LEU A 69 11.087 -1.131 5.371 1.00 0.00 H new ATOM 1041 N TRP A 76 11.663 -2.810 0.465 1.00 0.00 N ATOM 1042 CA TRP A 76 10.807 -3.761 1.165 1.00 0.00 C ATOM 1043 C TRP A 76 10.024 -4.619 0.177 1.00 0.00 C ATOM 1044 O TRP A 76 8.950 -4.230 -0.281 1.00 0.00 O ATOM 1045 CB TRP A 76 9.843 -3.023 2.094 1.00 0.00 C ATOM 1046 CG TRP A 76 9.227 -1.809 1.468 1.00 0.00 C ATOM 1047 CD1 TRP A 76 9.788 -0.569 1.358 1.00 0.00 C ATOM 1048 CD2 TRP A 76 7.930 -1.719 0.867 1.00 0.00 C ATOM 1049 NE1 TRP A 76 8.918 0.287 0.725 1.00 0.00 N ATOM 1050 CE2 TRP A 76 7.772 -0.395 0.413 1.00 0.00 C ATOM 1051 CE3 TRP A 76 6.888 -2.629 0.666 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 6.614 0.039 -0.227 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 5.740 -2.197 0.031 1.00 0.00 C ATOM 1054 CH2 TRP A 76 5.610 -0.873 -0.410 1.00 0.00 C ATOM 0 HA TRP A 76 11.444 -4.415 1.760 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.051 -3.706 2.401 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.376 -2.726 2.997 1.00 0.00 H new ATOM 0 HD1 TRP A 76 10.771 -0.300 1.716 1.00 0.00 H new ATOM 0 HE1 TRP A 76 9.097 1.270 0.521 1.00 0.00 H new ATOM 0 HE3 TRP A 76 6.979 -3.652 1.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 6.512 1.059 -0.567 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 4.928 -2.892 -0.128 1.00 0.00 H new ATOM 0 HH2 TRP A 76 4.700 -0.566 -0.904 1.00 0.00 H new ATOM 1065 N ALA A 77 10.569 -5.786 -0.149 1.00 0.00 N ATOM 1066 CA ALA A 77 9.919 -6.699 -1.081 1.00 0.00 C ATOM 1067 C ALA A 77 9.047 -7.709 -0.343 1.00 0.00 C ATOM 1068 O ALA A 77 9.547 -8.536 0.419 1.00 0.00 O ATOM 1069 CB ALA A 77 10.960 -7.417 -1.928 1.00 0.00 C ATOM 0 H ALA A 77 11.459 -6.122 0.219 1.00 0.00 H new ATOM 0 HA ALA A 77 9.274 -6.113 -1.736 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.461 -8.096 -2.620 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.538 -6.685 -2.492 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.627 -7.985 -1.280 1.00 0.00 H new ATOM 1075 N PHE A 78 7.740 -7.635 -0.574 1.00 0.00 N ATOM 1076 CA PHE A 78 6.798 -8.542 0.071 1.00 0.00 C ATOM 1077 C PHE A 78 7.425 -9.917 0.284 1.00 0.00 C ATOM 1078 O PHE A 78 8.123 -10.434 -0.588 1.00 0.00 O ATOM 1079 CB PHE A 78 5.527 -8.673 -0.770 1.00 0.00 C ATOM 1080 CG PHE A 78 4.664 -7.444 -0.748 1.00 0.00 C ATOM 1081 CD1 PHE A 78 3.775 -7.224 0.292 1.00 0.00 C ATOM 1082 CD2 PHE A 78 4.742 -6.508 -1.767 1.00 0.00 C ATOM 1083 CE1 PHE A 78 2.979 -6.094 0.314 1.00 0.00 C ATOM 1084 CE2 PHE A 78 3.949 -5.376 -1.750 1.00 0.00 C ATOM 1085 CZ PHE A 78 3.068 -5.168 -0.708 1.00 0.00 C ATOM 0 H PHE A 78 7.310 -6.957 -1.203 1.00 0.00 H new ATOM 0 HA PHE A 78 6.540 -8.126 1.045 1.00 0.00 H new ATOM 0 HB2 PHE A 78 5.804 -8.894 -1.801 1.00 0.00 H new ATOM 0 HB3 PHE A 78 4.947 -9.521 -0.407 1.00 0.00 H new ATOM 0 HD1 PHE A 78 3.703 -7.943 1.094 1.00 0.00 H new ATOM 0 HD2 PHE A 78 5.431 -6.665 -2.584 1.00 0.00 H new ATOM 0 HE1 PHE A 78 2.288 -5.935 1.129 1.00 0.00 H new ATOM 0 HE2 PHE A 78 4.019 -4.655 -2.551 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.449 -4.283 -0.691 1.00 0.00 H new ATOM 1095 N MET A 79 7.170 -10.503 1.449 1.00 0.00 N ATOM 1096 CA MET A 79 7.709 -11.818 1.776 1.00 0.00 C ATOM 1097 C MET A 79 6.709 -12.917 1.429 1.00 0.00 C ATOM 1098 O MET A 79 5.498 -12.702 1.471 1.00 0.00 O ATOM 1099 CB MET A 79 8.068 -11.891 3.261 1.00 0.00 C ATOM 1100 CG MET A 79 8.990 -10.772 3.718 1.00 0.00 C ATOM 1101 SD MET A 79 10.058 -11.266 5.084 1.00 0.00 S ATOM 1102 CE MET A 79 10.705 -9.678 5.600 1.00 0.00 C ATOM 0 H MET A 79 6.594 -10.089 2.182 1.00 0.00 H new ATOM 0 HA MET A 79 8.611 -11.971 1.183 1.00 0.00 H new ATOM 0 HB2 MET A 79 7.151 -11.859 3.850 1.00 0.00 H new ATOM 0 HB3 MET A 79 8.545 -12.850 3.465 1.00 0.00 H new ATOM 0 HG2 MET A 79 9.606 -10.449 2.879 1.00 0.00 H new ATOM 0 HG3 MET A 79 8.391 -9.914 4.023 1.00 0.00 H new ATOM 0 HE1 MET A 79 11.385 -9.818 6.441 1.00 0.00 H new ATOM 0 HE2 MET A 79 11.243 -9.217 4.771 1.00 0.00 H new ATOM 0 HE3 MET A 79 9.882 -9.031 5.903 1.00 0.00 H new ATOM 1112 N GLN A 80 7.224 -14.093 1.086 1.00 0.00 N ATOM 1113 CA GLN A 80 6.375 -15.224 0.731 1.00 0.00 C ATOM 1114 C GLN A 80 5.108 -15.241 1.579 1.00 0.00 C ATOM 1115 O GLN A 80 4.025 -15.558 1.088 1.00 0.00 O ATOM 1116 CB GLN A 80 7.139 -16.538 0.909 1.00 0.00 C ATOM 1117 CG GLN A 80 8.337 -16.675 -0.017 1.00 0.00 C ATOM 1118 CD GLN A 80 7.981 -17.327 -1.339 1.00 0.00 C ATOM 1119 OE1 GLN A 80 8.323 -18.484 -1.585 1.00 0.00 O ATOM 1120 NE2 GLN A 80 7.291 -16.587 -2.198 1.00 0.00 N ATOM 0 H GLN A 80 8.224 -14.288 1.046 1.00 0.00 H new ATOM 0 HA GLN A 80 6.089 -15.117 -0.315 1.00 0.00 H new ATOM 0 HB2 GLN A 80 7.478 -16.614 1.942 1.00 0.00 H new ATOM 0 HB3 GLN A 80 6.458 -17.371 0.735 1.00 0.00 H new ATOM 0 HG2 GLN A 80 8.761 -15.689 -0.205 1.00 0.00 H new ATOM 0 HG3 GLN A 80 9.109 -17.264 0.478 1.00 0.00 H new ATOM 0 HE21 GLN A 80 7.028 -15.632 -1.953 1.00 0.00 H new ATOM 0 HE22 GLN A 80 7.023 -16.973 -3.103 1.00 0.00 H new ATOM 1129 N GLY A 81 5.250 -14.897 2.855 1.00 0.00 N ATOM 1130 CA GLY A 81 4.109 -14.880 3.751 1.00 0.00 C ATOM 1131 C GLY A 81 3.093 -13.820 3.375 1.00 0.00 C ATOM 1132 O GLY A 81 1.925 -14.127 3.140 1.00 0.00 O ATOM 0 H GLY A 81 6.136 -14.630 3.284 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.629 -15.859 3.742 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.454 -14.704 4.770 1.00 0.00 H new ATOM 1136 N GLU A 82 3.539 -12.568 3.320 1.00 0.00 N ATOM 1137 CA GLU A 82 2.658 -11.459 2.972 1.00 0.00 C ATOM 1138 C GLU A 82 2.109 -11.623 1.558 1.00 0.00 C ATOM 1139 O GLU A 82 0.904 -11.511 1.332 1.00 0.00 O ATOM 1140 CB GLU A 82 3.405 -10.129 3.090 1.00 0.00 C ATOM 1141 CG GLU A 82 2.494 -8.939 3.341 1.00 0.00 C ATOM 1142 CD GLU A 82 3.221 -7.774 3.983 1.00 0.00 C ATOM 1143 OE1 GLU A 82 4.359 -7.480 3.560 1.00 0.00 O ATOM 1144 OE2 GLU A 82 2.653 -7.155 4.907 1.00 0.00 O ATOM 0 H GLU A 82 4.504 -12.297 3.512 1.00 0.00 H new ATOM 0 HA GLU A 82 1.821 -11.461 3.670 1.00 0.00 H new ATOM 0 HB2 GLU A 82 4.129 -10.199 3.902 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.970 -9.957 2.174 1.00 0.00 H new ATOM 0 HG2 GLU A 82 2.058 -8.614 2.396 1.00 0.00 H new ATOM 0 HG3 GLU A 82 1.669 -9.247 3.984 1.00 0.00 H new ATOM 1151 N ILE A 83 3.002 -11.888 0.610 1.00 0.00 N ATOM 1152 CA ILE A 83 2.607 -12.068 -0.782 1.00 0.00 C ATOM 1153 C ILE A 83 1.314 -12.870 -0.887 1.00 0.00 C ATOM 1154 O ILE A 83 0.483 -12.614 -1.757 1.00 0.00 O ATOM 1155 CB ILE A 83 3.707 -12.780 -1.591 1.00 0.00 C ATOM 1156 CG1 ILE A 83 4.995 -11.955 -1.578 1.00 0.00 C ATOM 1157 CG2 ILE A 83 3.241 -13.023 -3.019 1.00 0.00 C ATOM 1158 CD1 ILE A 83 6.112 -12.564 -2.396 1.00 0.00 C ATOM 0 H ILE A 83 4.003 -11.983 0.780 1.00 0.00 H new ATOM 0 HA ILE A 83 2.449 -11.073 -1.197 1.00 0.00 H new ATOM 0 HB ILE A 83 3.912 -13.745 -1.127 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.781 -10.956 -1.958 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.332 -11.839 -0.548 1.00 0.00 H new ATOM 0 HG21 ILE A 83 4.029 -13.527 -3.578 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.347 -13.647 -3.009 1.00 0.00 H new ATOM 0 HG23 ILE A 83 3.012 -12.069 -3.494 1.00 0.00 H new ATOM 0 HD11 ILE A 83 6.993 -11.925 -2.341 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.354 -13.551 -2.003 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.794 -12.655 -3.435 1.00 0.00 H new ATOM 1170 N ALA A 84 1.152 -13.840 0.006 1.00 0.00 N ATOM 1171 CA ALA A 84 -0.042 -14.677 0.016 1.00 0.00 C ATOM 1172 C ALA A 84 -1.118 -14.088 0.922 1.00 0.00 C ATOM 1173 O ALA A 84 -2.300 -14.083 0.577 1.00 0.00 O ATOM 1174 CB ALA A 84 0.308 -16.090 0.458 1.00 0.00 C ATOM 0 H ALA A 84 1.832 -14.066 0.732 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.439 -14.713 -0.999 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.593 -16.704 0.461 1.00 0.00 H new ATOM 0 HB2 ALA A 84 1.036 -16.517 -0.232 1.00 0.00 H new ATOM 0 HB3 ALA A 84 0.732 -16.063 1.462 1.00 0.00 H new ATOM 1180 N THR A 85 -0.701 -13.593 2.083 1.00 0.00 N ATOM 1181 CA THR A 85 -1.629 -13.004 3.039 1.00 0.00 C ATOM 1182 C THR A 85 -2.516 -11.959 2.372 1.00 0.00 C ATOM 1183 O THR A 85 -3.724 -11.914 2.608 1.00 0.00 O ATOM 1184 CB THR A 85 -0.882 -12.350 4.217 1.00 0.00 C ATOM 1185 OG1 THR A 85 -0.214 -13.353 4.990 1.00 0.00 O ATOM 1186 CG2 THR A 85 -1.844 -11.576 5.106 1.00 0.00 C ATOM 0 H THR A 85 0.274 -13.589 2.384 1.00 0.00 H new ATOM 0 HA THR A 85 -2.250 -13.816 3.418 1.00 0.00 H new ATOM 0 HB THR A 85 -0.148 -11.654 3.811 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.552 -13.699 4.486 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.293 -11.123 5.931 1.00 0.00 H new ATOM 0 HG22 THR A 85 -2.330 -10.795 4.522 1.00 0.00 H new ATOM 0 HG23 THR A 85 -2.599 -12.255 5.503 1.00 0.00 H new ATOM 1194 N ILE A 86 -1.910 -11.120 1.539 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.647 -10.077 0.836 1.00 0.00 C ATOM 1196 C ILE A 86 -3.440 -10.654 -0.331 1.00 0.00 C ATOM 1197 O ILE A 86 -4.649 -10.442 -0.440 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.703 -8.980 0.308 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -0.928 -8.343 1.464 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.491 -7.924 -0.453 1.00 0.00 C ATOM 1201 CD1 ILE A 86 0.315 -7.603 1.023 1.00 0.00 C ATOM 0 H ILE A 86 -0.911 -11.142 1.334 1.00 0.00 H new ATOM 0 HA ILE A 86 -3.336 -9.637 1.557 1.00 0.00 H new ATOM 0 HB ILE A 86 -0.988 -9.436 -0.377 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -1.584 -7.652 1.993 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -0.645 -9.121 2.174 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -1.810 -7.156 -0.820 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -3.002 -8.389 -1.296 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -3.226 -7.470 0.211 1.00 0.00 H new ATOM 0 HD11 ILE A 86 0.813 -7.178 1.894 1.00 0.00 H new ATOM 0 HD12 ILE A 86 0.991 -8.294 0.520 1.00 0.00 H new ATOM 0 HD13 ILE A 86 0.038 -6.803 0.337 1.00 0.00 H new ATOM 1213 N LEU A 87 -2.753 -11.386 -1.201 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.394 -11.997 -2.360 1.00 0.00 C ATOM 1215 C LEU A 87 -4.700 -12.678 -1.965 1.00 0.00 C ATOM 1216 O LEU A 87 -5.733 -12.482 -2.606 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.453 -13.013 -3.011 1.00 0.00 C ATOM 1218 CG LEU A 87 -1.369 -12.436 -3.922 1.00 0.00 C ATOM 1219 CD1 LEU A 87 -0.417 -13.530 -4.379 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -1.995 -11.737 -5.120 1.00 0.00 C ATOM 0 H LEU A 87 -1.753 -11.571 -1.126 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.620 -11.208 -3.077 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -1.968 -13.587 -2.221 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -3.053 -13.713 -3.592 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.799 -11.701 -3.354 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.347 -13.100 -5.026 1.00 0.00 H new ATOM 0 HD12 LEU A 87 0.058 -13.986 -3.510 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -0.973 -14.290 -4.929 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -1.209 -11.333 -5.757 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.591 -12.452 -5.688 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.635 -10.925 -4.774 1.00 0.00 H new