USER MOD reduce.3.24.130724 H: found=0, std=0, add=602, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 600 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 60 ASN :FLIP amide:sc= -0.0479 F(o=-2.8!,f=0.86) USER MOD Set 1.2: A 61 SER OG : rot 93:sc= 0.909 USER MOD Set 2.1: A 32 SER OG : rot -176:sc= -3.16! USER MOD Set 2.2: A 51 TYR OH : rot 50:sc= -0.299 USER MOD Set 2.3: A 55 GLN : amide:sc= -4.85! C(o=-10!,f=-11!) USER MOD Set 2.4: A 92 GLN : amide:sc= -2.07 K(o=-10,f=-11!) USER MOD Set 3.1: A 42 THR OG1 : rot 180:sc= -0.353! USER MOD Set 3.2: A 43 HIS :FLIP no HD1:sc= -1.61 F(o=-4.2!,f=-2) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HE2:sc= -14.9! C(o=-15!,f=-24!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 MET CE :methyl 152:sc= -4.99! (180deg=-6.25!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -124:sc= -0.0413 (180deg=-0.549) USER MOD Single : A 48 LYS NZ :NH3+ -123:sc= 0.618 (180deg=-0.0889) USER MOD Single : A 50 SER OG : rot 97:sc= 0.198 USER MOD Single : A 52 CYS SG : rot -60:sc= -12.2! USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 59 MET CE :methyl -122:sc= -0.0534 (180deg=-0.461) USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=-0.0027) USER MOD Single : A 74 ASN : amide:sc= -0.866 K(o=-0.87,f=-1.5!) USER MOD Single : A 75 HIS : no HE2:sc= -18.6! C(o=-19!,f=-23!) USER MOD Single : A 76 THR OG1 : rot -166:sc= -0.246! USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl 164:sc= 0 (180deg=-0.195) USER MOD Single : A 91 TYR OH : rot 98:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 310 N TYR A 21 73.724 1.934 -7.821 1.00 0.00 N ATOM 311 CA TYR A 21 74.936 2.787 -7.744 1.00 0.00 C ATOM 312 C TYR A 21 74.837 3.738 -6.555 1.00 0.00 C ATOM 313 O TYR A 21 73.820 4.367 -6.330 1.00 0.00 O ATOM 314 CB TYR A 21 74.970 3.574 -9.054 1.00 0.00 C ATOM 315 CG TYR A 21 75.000 2.616 -10.229 1.00 0.00 C ATOM 316 CD1 TYR A 21 75.526 1.326 -10.075 1.00 0.00 C ATOM 317 CD2 TYR A 21 74.507 3.022 -11.479 1.00 0.00 C ATOM 318 CE1 TYR A 21 75.560 0.446 -11.163 1.00 0.00 C ATOM 319 CE2 TYR A 21 74.540 2.139 -12.568 1.00 0.00 C ATOM 320 CZ TYR A 21 75.067 0.853 -12.411 1.00 0.00 C ATOM 321 OH TYR A 21 75.104 -0.015 -13.484 1.00 0.00 O ATOM 0 HA TYR A 21 75.840 2.194 -7.608 1.00 0.00 H new ATOM 0 HB2 TYR A 21 74.095 4.221 -9.123 1.00 0.00 H new ATOM 0 HB3 TYR A 21 75.847 4.220 -9.078 1.00 0.00 H new ATOM 0 HD1 TYR A 21 75.906 1.010 -9.115 1.00 0.00 H new ATOM 0 HD2 TYR A 21 74.102 4.016 -11.602 1.00 0.00 H new ATOM 0 HE1 TYR A 21 75.966 -0.547 -11.041 1.00 0.00 H new ATOM 0 HE2 TYR A 21 74.158 2.452 -13.528 1.00 0.00 H new ATOM 0 HH TYR A 21 74.722 0.424 -14.273 1.00 0.00 H new ATOM 331 N ILE A 22 75.887 3.852 -5.798 1.00 0.00 N ATOM 332 CA ILE A 22 75.870 4.767 -4.625 1.00 0.00 C ATOM 333 C ILE A 22 77.086 5.663 -4.651 1.00 0.00 C ATOM 334 O ILE A 22 78.073 5.357 -5.286 1.00 0.00 O ATOM 335 CB ILE A 22 76.000 3.862 -3.404 1.00 0.00 C ATOM 336 CG1 ILE A 22 77.368 3.142 -3.461 1.00 0.00 C ATOM 337 CG2 ILE A 22 74.865 2.844 -3.392 1.00 0.00 C ATOM 338 CD1 ILE A 22 77.195 1.726 -3.995 1.00 0.00 C ATOM 0 H ILE A 22 76.762 3.348 -5.941 1.00 0.00 H new ATOM 0 HA ILE A 22 74.970 5.381 -4.620 1.00 0.00 H new ATOM 0 HB ILE A 22 75.940 4.456 -2.492 1.00 0.00 H new ATOM 0 HG12 ILE A 22 78.054 3.698 -4.100 1.00 0.00 H new ATOM 0 HG13 ILE A 22 77.813 3.112 -2.466 1.00 0.00 H new ATOM 0 HG21 ILE A 22 74.963 2.200 -2.518 1.00 0.00 H new ATOM 0 HG22 ILE A 22 73.909 3.366 -3.353 1.00 0.00 H new ATOM 0 HG23 ILE A 22 74.911 2.237 -4.296 1.00 0.00 H new ATOM 0 HD11 ILE A 22 78.165 1.230 -4.030 1.00 0.00 H new ATOM 0 HD12 ILE A 22 76.526 1.169 -3.339 1.00 0.00 H new ATOM 0 HD13 ILE A 22 76.770 1.765 -4.998 1.00 0.00 H new ATOM 350 N LYS A 23 77.074 6.714 -3.899 1.00 0.00 N ATOM 351 CA LYS A 23 78.290 7.536 -3.830 1.00 0.00 C ATOM 352 C LYS A 23 79.010 7.115 -2.559 1.00 0.00 C ATOM 353 O LYS A 23 78.572 7.396 -1.462 1.00 0.00 O ATOM 354 CB LYS A 23 77.798 8.971 -3.772 1.00 0.00 C ATOM 355 CG LYS A 23 79.002 9.904 -3.824 1.00 0.00 C ATOM 356 CD LYS A 23 78.539 11.360 -3.832 1.00 0.00 C ATOM 357 CE LYS A 23 79.747 12.266 -3.583 1.00 0.00 C ATOM 358 NZ LYS A 23 79.249 13.656 -3.784 1.00 0.00 N ATOM 0 H LYS A 23 76.285 7.034 -3.337 1.00 0.00 H new ATOM 0 HA LYS A 23 78.977 7.426 -4.669 1.00 0.00 H new ATOM 0 HB2 LYS A 23 77.127 9.174 -4.606 1.00 0.00 H new ATOM 0 HB3 LYS A 23 77.230 9.139 -2.857 1.00 0.00 H new ATOM 0 HG2 LYS A 23 79.648 9.725 -2.965 1.00 0.00 H new ATOM 0 HG3 LYS A 23 79.593 9.698 -4.716 1.00 0.00 H new ATOM 0 HD2 LYS A 23 78.076 11.603 -4.789 1.00 0.00 H new ATOM 0 HD3 LYS A 23 77.783 11.519 -3.063 1.00 0.00 H new ATOM 0 HE2 LYS A 23 80.138 12.131 -2.574 1.00 0.00 H new ATOM 0 HE3 LYS A 23 80.559 12.036 -4.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 80.026 14.329 -3.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 78.890 13.759 -4.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 78.482 13.851 -3.109 1.00 0.00 H new ATOM 372 N LEU A 24 80.080 6.388 -2.700 1.00 0.00 N ATOM 373 CA LEU A 24 80.797 5.884 -1.512 1.00 0.00 C ATOM 374 C LEU A 24 82.150 6.578 -1.372 1.00 0.00 C ATOM 375 O LEU A 24 82.940 6.609 -2.294 1.00 0.00 O ATOM 376 CB LEU A 24 80.965 4.394 -1.814 1.00 0.00 C ATOM 377 CG LEU A 24 81.508 3.662 -0.591 1.00 0.00 C ATOM 378 CD1 LEU A 24 81.031 2.207 -0.616 1.00 0.00 C ATOM 379 CD2 LEU A 24 83.039 3.695 -0.616 1.00 0.00 C ATOM 0 H LEU A 24 80.487 6.122 -3.596 1.00 0.00 H new ATOM 0 HA LEU A 24 80.272 6.068 -0.575 1.00 0.00 H new ATOM 0 HB2 LEU A 24 80.006 3.965 -2.107 1.00 0.00 H new ATOM 0 HB3 LEU A 24 81.644 4.261 -2.656 1.00 0.00 H new ATOM 0 HG LEU A 24 81.147 4.149 0.315 1.00 0.00 H new ATOM 0 HD11 LEU A 24 81.418 1.682 0.257 1.00 0.00 H new ATOM 0 HD12 LEU A 24 79.941 2.181 -0.602 1.00 0.00 H new ATOM 0 HD13 LEU A 24 81.394 1.721 -1.522 1.00 0.00 H new ATOM 0 HD21 LEU A 24 83.429 3.172 0.258 1.00 0.00 H new ATOM 0 HD22 LEU A 24 83.399 3.206 -1.522 1.00 0.00 H new ATOM 0 HD23 LEU A 24 83.381 4.730 -0.602 1.00 0.00 H new ATOM 391 N LYS A 25 82.422 7.133 -0.227 1.00 0.00 N ATOM 392 CA LYS A 25 83.724 7.820 -0.031 1.00 0.00 C ATOM 393 C LYS A 25 84.518 7.097 1.058 1.00 0.00 C ATOM 394 O LYS A 25 84.003 6.832 2.124 1.00 0.00 O ATOM 395 CB LYS A 25 83.353 9.232 0.427 1.00 0.00 C ATOM 396 CG LYS A 25 82.825 9.181 1.873 1.00 0.00 C ATOM 397 CD LYS A 25 82.169 10.516 2.246 1.00 0.00 C ATOM 398 CE LYS A 25 82.031 10.608 3.771 1.00 0.00 C ATOM 399 NZ LYS A 25 81.645 12.021 4.048 1.00 0.00 N ATOM 0 H LYS A 25 81.799 7.140 0.581 1.00 0.00 H new ATOM 0 HA LYS A 25 84.338 7.833 -0.931 1.00 0.00 H new ATOM 0 HB2 LYS A 25 84.224 9.885 0.369 1.00 0.00 H new ATOM 0 HB3 LYS A 25 82.595 9.653 -0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 25 82.102 8.371 1.975 1.00 0.00 H new ATOM 0 HG3 LYS A 25 83.644 8.966 2.559 1.00 0.00 H new ATOM 0 HD2 LYS A 25 82.770 11.346 1.874 1.00 0.00 H new ATOM 0 HD3 LYS A 25 81.189 10.596 1.776 1.00 0.00 H new ATOM 0 HE2 LYS A 25 81.275 9.915 4.140 1.00 0.00 H new ATOM 0 HE3 LYS A 25 82.967 10.352 4.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 81.533 12.156 5.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 82.386 12.659 3.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 80.746 12.235 3.571 1.00 0.00 H new ATOM 413 N VAL A 26 85.762 6.780 0.824 1.00 0.00 N ATOM 414 CA VAL A 26 86.531 6.089 1.897 1.00 0.00 C ATOM 415 C VAL A 26 87.781 6.881 2.237 1.00 0.00 C ATOM 416 O VAL A 26 88.480 7.361 1.368 1.00 0.00 O ATOM 417 CB VAL A 26 86.895 4.708 1.359 1.00 0.00 C ATOM 418 CG1 VAL A 26 85.620 4.001 0.901 1.00 0.00 C ATOM 419 CG2 VAL A 26 87.888 4.826 0.200 1.00 0.00 C ATOM 0 H VAL A 26 86.269 6.964 -0.042 1.00 0.00 H new ATOM 0 HA VAL A 26 85.943 6.002 2.811 1.00 0.00 H new ATOM 0 HB VAL A 26 87.370 4.126 2.148 1.00 0.00 H new ATOM 0 HG11 VAL A 26 85.871 3.013 0.515 1.00 0.00 H new ATOM 0 HG12 VAL A 26 84.938 3.899 1.745 1.00 0.00 H new ATOM 0 HG13 VAL A 26 85.141 4.587 0.116 1.00 0.00 H new ATOM 0 HG21 VAL A 26 88.135 3.831 -0.170 1.00 0.00 H new ATOM 0 HG22 VAL A 26 87.441 5.411 -0.604 1.00 0.00 H new ATOM 0 HG23 VAL A 26 88.796 5.320 0.547 1.00 0.00 H new ATOM 429 N ILE A 27 88.074 7.026 3.495 1.00 0.00 N ATOM 430 CA ILE A 27 89.282 7.794 3.869 1.00 0.00 C ATOM 431 C ILE A 27 90.153 6.933 4.787 1.00 0.00 C ATOM 432 O ILE A 27 89.658 6.065 5.478 1.00 0.00 O ATOM 433 CB ILE A 27 88.745 9.039 4.579 1.00 0.00 C ATOM 434 CG1 ILE A 27 88.027 8.644 5.861 1.00 0.00 C ATOM 435 CG2 ILE A 27 87.721 9.726 3.672 1.00 0.00 C ATOM 436 CD1 ILE A 27 87.872 9.882 6.744 1.00 0.00 C ATOM 0 H ILE A 27 87.533 6.649 4.273 1.00 0.00 H new ATOM 0 HA ILE A 27 89.907 8.074 3.021 1.00 0.00 H new ATOM 0 HB ILE A 27 89.582 9.700 4.805 1.00 0.00 H new ATOM 0 HG12 ILE A 27 87.049 8.221 5.630 1.00 0.00 H new ATOM 0 HG13 ILE A 27 88.591 7.874 6.387 1.00 0.00 H new ATOM 0 HG21 ILE A 27 87.333 10.615 4.170 1.00 0.00 H new ATOM 0 HG22 ILE A 27 88.199 10.014 2.736 1.00 0.00 H new ATOM 0 HG23 ILE A 27 86.901 9.039 3.464 1.00 0.00 H new ATOM 0 HD11 ILE A 27 87.358 9.609 7.666 1.00 0.00 H new ATOM 0 HD12 ILE A 27 88.857 10.284 6.983 1.00 0.00 H new ATOM 0 HD13 ILE A 27 87.291 10.636 6.214 1.00 0.00 H new ATOM 448 N GLY A 28 91.444 7.129 4.789 1.00 0.00 N ATOM 449 CA GLY A 28 92.302 6.274 5.654 1.00 0.00 C ATOM 450 C GLY A 28 93.225 7.123 6.530 1.00 0.00 C ATOM 451 O GLY A 28 93.508 8.275 6.238 1.00 0.00 O ATOM 0 H GLY A 28 91.935 7.833 4.238 1.00 0.00 H new ATOM 0 HA2 GLY A 28 91.674 5.645 6.285 1.00 0.00 H new ATOM 0 HA3 GLY A 28 92.899 5.607 5.032 1.00 0.00 H new ATOM 455 N GLN A 29 93.701 6.532 7.599 1.00 0.00 N ATOM 456 CA GLN A 29 94.617 7.238 8.541 1.00 0.00 C ATOM 457 C GLN A 29 95.797 7.867 7.805 1.00 0.00 C ATOM 458 O GLN A 29 96.497 8.707 8.344 1.00 0.00 O ATOM 459 CB GLN A 29 95.075 6.153 9.511 1.00 0.00 C ATOM 460 CG GLN A 29 95.945 6.782 10.594 1.00 0.00 C ATOM 461 CD GLN A 29 96.391 5.700 11.576 1.00 0.00 C ATOM 462 OE1 GLN A 29 96.832 4.644 11.172 1.00 0.00 O ATOM 463 NE2 GLN A 29 96.289 5.915 12.858 1.00 0.00 N ATOM 0 H GLN A 29 93.487 5.570 7.861 1.00 0.00 H new ATOM 0 HA GLN A 29 94.125 8.065 9.053 1.00 0.00 H new ATOM 0 HB2 GLN A 29 94.212 5.663 9.961 1.00 0.00 H new ATOM 0 HB3 GLN A 29 95.636 5.385 8.978 1.00 0.00 H new ATOM 0 HG2 GLN A 29 96.814 7.262 10.145 1.00 0.00 H new ATOM 0 HG3 GLN A 29 95.388 7.558 11.119 1.00 0.00 H new ATOM 0 HE21 GLN A 29 95.918 6.802 13.198 1.00 0.00 H new ATOM 0 HE22 GLN A 29 96.580 5.196 13.520 1.00 0.00 H new ATOM 472 N ASP A 30 96.015 7.502 6.576 1.00 0.00 N ATOM 473 CA ASP A 30 97.128 8.121 5.809 1.00 0.00 C ATOM 474 C ASP A 30 96.659 9.463 5.243 1.00 0.00 C ATOM 475 O ASP A 30 97.214 9.975 4.294 1.00 0.00 O ATOM 476 CB ASP A 30 97.444 7.143 4.678 1.00 0.00 C ATOM 477 CG ASP A 30 96.238 7.027 3.740 1.00 0.00 C ATOM 478 OD1 ASP A 30 95.288 7.766 3.928 1.00 0.00 O ATOM 479 OD2 ASP A 30 96.286 6.194 2.851 1.00 0.00 O ATOM 0 H ASP A 30 95.472 6.803 6.069 1.00 0.00 H new ATOM 0 HA ASP A 30 98.008 8.307 6.425 1.00 0.00 H new ATOM 0 HB2 ASP A 30 98.317 7.485 4.122 1.00 0.00 H new ATOM 0 HB3 ASP A 30 97.692 6.165 5.090 1.00 0.00 H new ATOM 484 N SER A 31 95.621 10.026 5.808 1.00 0.00 N ATOM 485 CA SER A 31 95.110 11.320 5.300 1.00 0.00 C ATOM 486 C SER A 31 94.726 11.187 3.830 1.00 0.00 C ATOM 487 O SER A 31 95.040 12.033 3.017 1.00 0.00 O ATOM 488 CB SER A 31 96.269 12.291 5.489 1.00 0.00 C ATOM 489 OG SER A 31 96.626 12.327 6.865 1.00 0.00 O ATOM 0 H SER A 31 95.109 9.639 6.601 1.00 0.00 H new ATOM 0 HA SER A 31 94.215 11.659 5.821 1.00 0.00 H new ATOM 0 HB2 SER A 31 97.123 11.979 4.887 1.00 0.00 H new ATOM 0 HB3 SER A 31 95.985 13.287 5.148 1.00 0.00 H new ATOM 0 HG SER A 31 97.373 12.949 6.993 1.00 0.00 H new ATOM 495 N SER A 32 94.030 10.138 3.484 1.00 0.00 N ATOM 496 CA SER A 32 93.606 9.975 2.061 1.00 0.00 C ATOM 497 C SER A 32 92.087 10.121 1.963 1.00 0.00 C ATOM 498 O SER A 32 91.355 9.442 2.650 1.00 0.00 O ATOM 499 CB SER A 32 94.024 8.561 1.641 1.00 0.00 C ATOM 500 OG SER A 32 95.438 8.441 1.706 1.00 0.00 O ATOM 0 H SER A 32 93.738 9.393 4.117 1.00 0.00 H new ATOM 0 HA SER A 32 94.063 10.726 1.417 1.00 0.00 H new ATOM 0 HB2 SER A 32 93.556 7.824 2.294 1.00 0.00 H new ATOM 0 HB3 SER A 32 93.678 8.355 0.628 1.00 0.00 H new ATOM 0 HG SER A 32 95.706 7.556 1.382 1.00 0.00 H new ATOM 506 N GLU A 33 91.601 10.999 1.127 1.00 0.00 N ATOM 507 CA GLU A 33 90.119 11.167 1.016 1.00 0.00 C ATOM 508 C GLU A 33 89.620 10.846 -0.398 1.00 0.00 C ATOM 509 O GLU A 33 90.081 11.407 -1.374 1.00 0.00 O ATOM 510 CB GLU A 33 89.844 12.632 1.348 1.00 0.00 C ATOM 511 CG GLU A 33 88.339 12.889 1.270 1.00 0.00 C ATOM 512 CD GLU A 33 87.996 14.134 2.088 1.00 0.00 C ATOM 513 OE1 GLU A 33 88.141 15.223 1.558 1.00 0.00 O ATOM 514 OE2 GLU A 33 87.603 13.979 3.232 1.00 0.00 O ATOM 0 H GLU A 33 92.157 11.602 0.521 1.00 0.00 H new ATOM 0 HA GLU A 33 89.600 10.485 1.690 1.00 0.00 H new ATOM 0 HB2 GLU A 33 90.214 12.867 2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 33 90.373 13.281 0.650 1.00 0.00 H new ATOM 0 HG2 GLU A 33 88.035 13.027 0.232 1.00 0.00 H new ATOM 0 HG3 GLU A 33 87.791 12.027 1.651 1.00 0.00 H new ATOM 521 N ILE A 34 88.665 9.956 -0.500 1.00 0.00 N ATOM 522 CA ILE A 34 88.100 9.589 -1.831 1.00 0.00 C ATOM 523 C ILE A 34 86.585 9.736 -1.810 1.00 0.00 C ATOM 524 O ILE A 34 85.911 9.161 -0.980 1.00 0.00 O ATOM 525 CB ILE A 34 88.441 8.118 -2.018 1.00 0.00 C ATOM 526 CG1 ILE A 34 89.921 7.903 -1.760 1.00 0.00 C ATOM 527 CG2 ILE A 34 88.114 7.700 -3.450 1.00 0.00 C ATOM 528 CD1 ILE A 34 90.733 8.809 -2.693 1.00 0.00 C ATOM 0 H ILE A 34 88.250 9.464 0.291 1.00 0.00 H new ATOM 0 HA ILE A 34 88.498 10.222 -2.625 1.00 0.00 H new ATOM 0 HB ILE A 34 87.858 7.519 -1.318 1.00 0.00 H new ATOM 0 HG12 ILE A 34 90.157 8.127 -0.720 1.00 0.00 H new ATOM 0 HG13 ILE A 34 90.184 6.859 -1.929 1.00 0.00 H new ATOM 0 HG21 ILE A 34 88.358 6.646 -3.586 1.00 0.00 H new ATOM 0 HG22 ILE A 34 87.052 7.854 -3.641 1.00 0.00 H new ATOM 0 HG23 ILE A 34 88.699 8.301 -4.147 1.00 0.00 H new ATOM 0 HD11 ILE A 34 91.797 8.658 -2.511 1.00 0.00 H new ATOM 0 HD12 ILE A 34 90.503 8.563 -3.730 1.00 0.00 H new ATOM 0 HD13 ILE A 34 90.477 9.851 -2.502 1.00 0.00 H new ATOM 540 N HIS A 35 86.045 10.467 -2.733 1.00 0.00 N ATOM 541 CA HIS A 35 84.569 10.621 -2.789 1.00 0.00 C ATOM 542 C HIS A 35 84.094 10.190 -4.179 1.00 0.00 C ATOM 543 O HIS A 35 84.199 10.927 -5.136 1.00 0.00 O ATOM 544 CB HIS A 35 84.322 12.114 -2.534 1.00 0.00 C ATOM 545 CG HIS A 35 84.739 12.457 -1.120 1.00 0.00 C ATOM 546 ND1 HIS A 35 84.033 12.020 -0.005 1.00 0.00 N ATOM 547 CD2 HIS A 35 85.810 13.164 -0.625 1.00 0.00 C ATOM 548 CE1 HIS A 35 84.692 12.452 1.090 1.00 0.00 C ATOM 549 NE2 HIS A 35 85.775 13.155 0.767 1.00 0.00 N ATOM 0 H HIS A 35 86.562 10.968 -3.456 1.00 0.00 H new ATOM 0 HA HIS A 35 84.029 10.014 -2.062 1.00 0.00 H new ATOM 0 HB2 HIS A 35 84.886 12.715 -3.247 1.00 0.00 H new ATOM 0 HB3 HIS A 35 83.268 12.350 -2.682 1.00 0.00 H new ATOM 0 HD1 HIS A 35 83.173 11.472 -0.013 1.00 0.00 H new ATOM 0 HD2 HIS A 35 86.564 13.652 -1.225 1.00 0.00 H new ATOM 0 HE1 HIS A 35 84.379 12.252 2.104 1.00 0.00 H new ATOM 557 N PHE A 36 83.615 8.983 -4.306 1.00 0.00 N ATOM 558 CA PHE A 36 83.193 8.498 -5.648 1.00 0.00 C ATOM 559 C PHE A 36 82.017 7.514 -5.543 1.00 0.00 C ATOM 560 O PHE A 36 81.645 7.091 -4.466 1.00 0.00 O ATOM 561 CB PHE A 36 84.451 7.825 -6.183 1.00 0.00 C ATOM 562 CG PHE A 36 84.806 6.637 -5.326 1.00 0.00 C ATOM 563 CD1 PHE A 36 85.347 6.828 -4.048 1.00 0.00 C ATOM 564 CD2 PHE A 36 84.619 5.344 -5.820 1.00 0.00 C ATOM 565 CE1 PHE A 36 85.699 5.724 -3.263 1.00 0.00 C ATOM 566 CE2 PHE A 36 84.967 4.240 -5.037 1.00 0.00 C ATOM 567 CZ PHE A 36 85.508 4.429 -3.759 1.00 0.00 C ATOM 0 H PHE A 36 83.498 8.316 -3.543 1.00 0.00 H new ATOM 0 HA PHE A 36 82.831 9.293 -6.299 1.00 0.00 H new ATOM 0 HB2 PHE A 36 84.292 7.506 -7.213 1.00 0.00 H new ATOM 0 HB3 PHE A 36 85.277 8.536 -6.193 1.00 0.00 H new ATOM 0 HD1 PHE A 36 85.493 7.828 -3.668 1.00 0.00 H new ATOM 0 HD2 PHE A 36 84.206 5.197 -6.807 1.00 0.00 H new ATOM 0 HE1 PHE A 36 86.117 5.871 -2.278 1.00 0.00 H new ATOM 0 HE2 PHE A 36 84.819 3.240 -5.418 1.00 0.00 H new ATOM 0 HZ PHE A 36 85.778 3.575 -3.156 1.00 0.00 H new ATOM 577 N LYS A 37 81.411 7.158 -6.652 1.00 0.00 N ATOM 578 CA LYS A 37 80.251 6.217 -6.590 1.00 0.00 C ATOM 579 C LYS A 37 80.627 4.864 -7.193 1.00 0.00 C ATOM 580 O LYS A 37 81.413 4.772 -8.117 1.00 0.00 O ATOM 581 CB LYS A 37 79.145 6.880 -7.415 1.00 0.00 C ATOM 582 CG LYS A 37 78.818 8.246 -6.808 1.00 0.00 C ATOM 583 CD LYS A 37 78.313 9.198 -7.889 1.00 0.00 C ATOM 584 CE LYS A 37 77.300 8.477 -8.776 1.00 0.00 C ATOM 585 NZ LYS A 37 76.807 9.520 -9.715 1.00 0.00 N ATOM 0 H LYS A 37 81.667 7.475 -7.587 1.00 0.00 H new ATOM 0 HA LYS A 37 79.936 6.030 -5.563 1.00 0.00 H new ATOM 0 HB2 LYS A 37 79.466 6.996 -8.450 1.00 0.00 H new ATOM 0 HB3 LYS A 37 78.255 6.251 -7.426 1.00 0.00 H new ATOM 0 HG2 LYS A 37 78.063 8.135 -6.030 1.00 0.00 H new ATOM 0 HG3 LYS A 37 79.706 8.663 -6.333 1.00 0.00 H new ATOM 0 HD2 LYS A 37 77.852 10.073 -7.431 1.00 0.00 H new ATOM 0 HD3 LYS A 37 79.148 9.556 -8.491 1.00 0.00 H new ATOM 0 HE2 LYS A 37 77.763 7.649 -9.312 1.00 0.00 H new ATOM 0 HE3 LYS A 37 76.485 8.059 -8.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 76.105 9.103 -10.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 76.366 10.292 -9.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 77.605 9.895 -10.267 1.00 0.00 H new ATOM 599 N VAL A 38 80.057 3.815 -6.680 1.00 0.00 N ATOM 600 CA VAL A 38 80.356 2.460 -7.211 1.00 0.00 C ATOM 601 C VAL A 38 79.051 1.657 -7.240 1.00 0.00 C ATOM 602 O VAL A 38 78.034 2.105 -6.751 1.00 0.00 O ATOM 603 CB VAL A 38 81.373 1.858 -6.235 1.00 0.00 C ATOM 604 CG1 VAL A 38 81.597 0.384 -6.560 1.00 0.00 C ATOM 605 CG2 VAL A 38 82.714 2.596 -6.361 1.00 0.00 C ATOM 0 H VAL A 38 79.390 3.838 -5.908 1.00 0.00 H new ATOM 0 HA VAL A 38 80.760 2.465 -8.223 1.00 0.00 H new ATOM 0 HB VAL A 38 80.985 1.959 -5.221 1.00 0.00 H new ATOM 0 HG11 VAL A 38 82.321 -0.037 -5.862 1.00 0.00 H new ATOM 0 HG12 VAL A 38 80.654 -0.155 -6.473 1.00 0.00 H new ATOM 0 HG13 VAL A 38 81.977 0.289 -7.577 1.00 0.00 H new ATOM 0 HG21 VAL A 38 83.434 2.164 -5.665 1.00 0.00 H new ATOM 0 HG22 VAL A 38 83.090 2.497 -7.379 1.00 0.00 H new ATOM 0 HG23 VAL A 38 82.572 3.651 -6.128 1.00 0.00 H new ATOM 615 N LYS A 39 79.054 0.492 -7.824 1.00 0.00 N ATOM 616 CA LYS A 39 77.788 -0.298 -7.882 1.00 0.00 C ATOM 617 C LYS A 39 77.801 -1.456 -6.879 1.00 0.00 C ATOM 618 O LYS A 39 78.649 -2.324 -6.919 1.00 0.00 O ATOM 619 CB LYS A 39 77.703 -0.821 -9.319 1.00 0.00 C ATOM 620 CG LYS A 39 78.883 -1.741 -9.604 1.00 0.00 C ATOM 621 CD LYS A 39 78.889 -2.112 -11.081 1.00 0.00 C ATOM 622 CE LYS A 39 80.037 -3.081 -11.335 1.00 0.00 C ATOM 623 NZ LYS A 39 79.735 -3.692 -12.654 1.00 0.00 N ATOM 0 H LYS A 39 79.866 0.055 -8.259 1.00 0.00 H new ATOM 0 HA LYS A 39 76.926 0.314 -7.618 1.00 0.00 H new ATOM 0 HB2 LYS A 39 76.767 -1.360 -9.465 1.00 0.00 H new ATOM 0 HB3 LYS A 39 77.703 0.014 -10.020 1.00 0.00 H new ATOM 0 HG2 LYS A 39 79.817 -1.246 -9.338 1.00 0.00 H new ATOM 0 HG3 LYS A 39 78.813 -2.640 -8.992 1.00 0.00 H new ATOM 0 HD2 LYS A 39 77.940 -2.569 -11.360 1.00 0.00 H new ATOM 0 HD3 LYS A 39 79.005 -1.219 -11.695 1.00 0.00 H new ATOM 0 HE2 LYS A 39 80.996 -2.563 -11.350 1.00 0.00 H new ATOM 0 HE3 LYS A 39 80.096 -3.838 -10.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 80.482 -4.373 -12.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 78.820 -4.184 -12.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 79.692 -2.948 -13.379 1.00 0.00 H new ATOM 637 N MET A 40 76.850 -1.469 -5.988 1.00 0.00 N ATOM 638 CA MET A 40 76.764 -2.560 -4.978 1.00 0.00 C ATOM 639 C MET A 40 75.718 -3.586 -5.385 1.00 0.00 C ATOM 640 O MET A 40 74.616 -3.593 -4.876 1.00 0.00 O ATOM 641 CB MET A 40 76.334 -1.875 -3.686 1.00 0.00 C ATOM 642 CG MET A 40 77.501 -1.067 -3.134 1.00 0.00 C ATOM 643 SD MET A 40 78.711 -2.187 -2.395 1.00 0.00 S ATOM 644 CE MET A 40 79.991 -1.964 -3.649 1.00 0.00 C ATOM 0 H MET A 40 76.119 -0.761 -5.916 1.00 0.00 H new ATOM 0 HA MET A 40 77.712 -3.087 -4.876 1.00 0.00 H new ATOM 0 HB2 MET A 40 75.481 -1.223 -3.873 1.00 0.00 H new ATOM 0 HB3 MET A 40 76.013 -2.618 -2.956 1.00 0.00 H new ATOM 0 HG2 MET A 40 77.966 -0.487 -3.932 1.00 0.00 H new ATOM 0 HG3 MET A 40 77.145 -0.356 -2.389 1.00 0.00 H new ATOM 0 HE1 MET A 40 80.971 -2.131 -3.202 1.00 0.00 H new ATOM 0 HE2 MET A 40 79.835 -2.676 -4.459 1.00 0.00 H new ATOM 0 HE3 MET A 40 79.941 -0.949 -4.044 1.00 0.00 H new ATOM 654 N THR A 41 76.051 -4.471 -6.270 1.00 0.00 N ATOM 655 CA THR A 41 75.064 -5.505 -6.656 1.00 0.00 C ATOM 656 C THR A 41 75.390 -6.777 -5.872 1.00 0.00 C ATOM 657 O THR A 41 74.574 -7.661 -5.721 1.00 0.00 O ATOM 658 CB THR A 41 75.225 -5.693 -8.168 1.00 0.00 C ATOM 659 OG1 THR A 41 74.132 -6.454 -8.669 1.00 0.00 O ATOM 660 CG2 THR A 41 76.531 -6.424 -8.459 1.00 0.00 C ATOM 0 H THR A 41 76.955 -4.525 -6.740 1.00 0.00 H new ATOM 0 HA THR A 41 74.032 -5.237 -6.432 1.00 0.00 H new ATOM 0 HB THR A 41 75.243 -4.717 -8.654 1.00 0.00 H new ATOM 0 HG1 THR A 41 74.233 -6.574 -9.636 1.00 0.00 H new ATOM 0 HG21 THR A 41 76.642 -6.556 -9.535 1.00 0.00 H new ATOM 0 HG22 THR A 41 77.368 -5.840 -8.077 1.00 0.00 H new ATOM 0 HG23 THR A 41 76.518 -7.400 -7.973 1.00 0.00 H new ATOM 668 N THR A 42 76.585 -6.853 -5.347 1.00 0.00 N ATOM 669 CA THR A 42 76.986 -8.042 -4.539 1.00 0.00 C ATOM 670 C THR A 42 77.634 -7.582 -3.225 1.00 0.00 C ATOM 671 O THR A 42 76.981 -7.041 -2.360 1.00 0.00 O ATOM 672 CB THR A 42 77.985 -8.819 -5.405 1.00 0.00 C ATOM 673 OG1 THR A 42 78.665 -9.773 -4.596 1.00 0.00 O ATOM 674 CG2 THR A 42 79.000 -7.857 -6.023 1.00 0.00 C ATOM 0 H THR A 42 77.305 -6.137 -5.444 1.00 0.00 H new ATOM 0 HA THR A 42 76.133 -8.667 -4.274 1.00 0.00 H new ATOM 0 HB THR A 42 77.448 -9.330 -6.204 1.00 0.00 H new ATOM 0 HG1 THR A 42 79.304 -10.273 -5.146 1.00 0.00 H new ATOM 0 HG21 THR A 42 79.706 -8.417 -6.636 1.00 0.00 H new ATOM 0 HG22 THR A 42 78.479 -7.128 -6.643 1.00 0.00 H new ATOM 0 HG23 THR A 42 79.540 -7.339 -5.230 1.00 0.00 H new ATOM 682 N HIS A 43 78.915 -7.794 -3.070 1.00 0.00 N ATOM 683 CA HIS A 43 79.612 -7.381 -1.824 1.00 0.00 C ATOM 684 C HIS A 43 80.359 -6.051 -2.074 1.00 0.00 C ATOM 685 O HIS A 43 80.734 -5.755 -3.188 1.00 0.00 O ATOM 686 CB HIS A 43 80.621 -8.524 -1.586 1.00 0.00 C ATOM 687 CG HIS A 43 79.949 -9.875 -1.743 1.00 0.00 C ATOM 688 ND1 HIS A 43 78.747 -10.378 -1.293 1.00 0.00 N flip ATOM 689 CD2 HIS A 43 80.552 -10.918 -2.438 1.00 0.00 C flip ATOM 690 CE1 HIS A 43 78.612 -11.705 -1.697 1.00 0.00 C flip ATOM 691 NE2 HIS A 43 79.726 -11.979 -2.382 1.00 0.00 N flip ATOM 0 H HIS A 43 79.512 -8.242 -3.765 1.00 0.00 H new ATOM 0 HA HIS A 43 78.944 -7.223 -0.978 1.00 0.00 H new ATOM 0 HB2 HIS A 43 81.447 -8.439 -2.292 1.00 0.00 H new ATOM 0 HB3 HIS A 43 81.046 -8.438 -0.586 1.00 0.00 H new ATOM 0 HD2 HIS A 43 81.511 -10.883 -2.934 1.00 0.00 H new ATOM 0 HE1 HIS A 43 77.784 -12.370 -1.499 1.00 0.00 H new ATOM 0 HE2 HIS A 43 79.926 -12.883 -2.811 1.00 0.00 H new ATOM 699 N LEU A 44 80.610 -5.256 -1.055 1.00 0.00 N ATOM 700 CA LEU A 44 81.367 -3.974 -1.278 1.00 0.00 C ATOM 701 C LEU A 44 82.828 -4.283 -1.638 1.00 0.00 C ATOM 702 O LEU A 44 83.641 -3.391 -1.812 1.00 0.00 O ATOM 703 CB LEU A 44 81.289 -3.204 0.049 1.00 0.00 C ATOM 704 CG LEU A 44 81.864 -4.064 1.168 1.00 0.00 C ATOM 705 CD1 LEU A 44 83.352 -3.783 1.346 1.00 0.00 C ATOM 706 CD2 LEU A 44 81.151 -3.750 2.482 1.00 0.00 C ATOM 0 H LEU A 44 80.328 -5.435 -0.091 1.00 0.00 H new ATOM 0 HA LEU A 44 80.948 -3.392 -2.099 1.00 0.00 H new ATOM 0 HB2 LEU A 44 81.844 -2.269 -0.027 1.00 0.00 H new ATOM 0 HB3 LEU A 44 80.254 -2.944 0.271 1.00 0.00 H new ATOM 0 HG LEU A 44 81.719 -5.111 0.902 1.00 0.00 H new ATOM 0 HD11 LEU A 44 83.746 -4.406 2.149 1.00 0.00 H new ATOM 0 HD12 LEU A 44 83.879 -4.010 0.419 1.00 0.00 H new ATOM 0 HD13 LEU A 44 83.496 -2.732 1.597 1.00 0.00 H new ATOM 0 HD21 LEU A 44 81.566 -4.368 3.278 1.00 0.00 H new ATOM 0 HD22 LEU A 44 81.291 -2.698 2.729 1.00 0.00 H new ATOM 0 HD23 LEU A 44 80.087 -3.960 2.378 1.00 0.00 H new ATOM 718 N LYS A 45 83.167 -5.541 -1.751 1.00 0.00 N ATOM 719 CA LYS A 45 84.560 -5.918 -2.091 1.00 0.00 C ATOM 720 C LYS A 45 84.979 -5.235 -3.394 1.00 0.00 C ATOM 721 O LYS A 45 86.080 -4.762 -3.520 1.00 0.00 O ATOM 722 CB LYS A 45 84.511 -7.429 -2.278 1.00 0.00 C ATOM 723 CG LYS A 45 85.932 -7.976 -2.376 1.00 0.00 C ATOM 724 CD LYS A 45 85.877 -9.489 -2.568 1.00 0.00 C ATOM 725 CE LYS A 45 87.244 -10.096 -2.256 1.00 0.00 C ATOM 726 NZ LYS A 45 87.075 -11.547 -2.540 1.00 0.00 N ATOM 0 H LYS A 45 82.529 -6.326 -1.620 1.00 0.00 H new ATOM 0 HA LYS A 45 85.276 -5.619 -1.326 1.00 0.00 H new ATOM 0 HB2 LYS A 45 83.988 -7.893 -1.442 1.00 0.00 H new ATOM 0 HB3 LYS A 45 83.952 -7.677 -3.180 1.00 0.00 H new ATOM 0 HG2 LYS A 45 86.456 -7.511 -3.211 1.00 0.00 H new ATOM 0 HG3 LYS A 45 86.491 -7.732 -1.473 1.00 0.00 H new ATOM 0 HD2 LYS A 45 85.119 -9.921 -1.915 1.00 0.00 H new ATOM 0 HD3 LYS A 45 85.588 -9.725 -3.592 1.00 0.00 H new ATOM 0 HE2 LYS A 45 88.025 -9.657 -2.877 1.00 0.00 H new ATOM 0 HE3 LYS A 45 87.528 -9.924 -1.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 87.969 -12.044 -2.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 86.328 -11.936 -1.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 86.810 -11.677 -3.537 1.00 0.00 H new ATOM 740 N LYS A 46 84.104 -5.183 -4.362 1.00 0.00 N ATOM 741 CA LYS A 46 84.461 -4.519 -5.649 1.00 0.00 C ATOM 742 C LYS A 46 84.803 -3.052 -5.404 1.00 0.00 C ATOM 743 O LYS A 46 85.778 -2.530 -5.907 1.00 0.00 O ATOM 744 CB LYS A 46 83.203 -4.644 -6.508 1.00 0.00 C ATOM 745 CG LYS A 46 83.008 -6.108 -6.918 1.00 0.00 C ATOM 746 CD LYS A 46 82.258 -6.172 -8.255 1.00 0.00 C ATOM 747 CE LYS A 46 82.211 -7.617 -8.765 1.00 0.00 C ATOM 748 NZ LYS A 46 83.593 -7.907 -9.238 1.00 0.00 N ATOM 0 H LYS A 46 83.161 -5.570 -4.318 1.00 0.00 H new ATOM 0 HA LYS A 46 85.331 -4.969 -6.128 1.00 0.00 H new ATOM 0 HB2 LYS A 46 82.334 -4.292 -5.952 1.00 0.00 H new ATOM 0 HB3 LYS A 46 83.291 -4.016 -7.394 1.00 0.00 H new ATOM 0 HG2 LYS A 46 83.975 -6.603 -7.008 1.00 0.00 H new ATOM 0 HG3 LYS A 46 82.448 -6.640 -6.149 1.00 0.00 H new ATOM 0 HD2 LYS A 46 81.245 -5.789 -8.131 1.00 0.00 H new ATOM 0 HD3 LYS A 46 82.752 -5.535 -8.989 1.00 0.00 H new ATOM 0 HE2 LYS A 46 81.913 -8.305 -7.974 1.00 0.00 H new ATOM 0 HE3 LYS A 46 81.487 -7.727 -9.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 83.563 -8.213 -10.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 84.175 -7.049 -9.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 84.008 -8.662 -8.656 1.00 0.00 H new ATOM 762 N LEU A 47 84.019 -2.394 -4.610 1.00 0.00 N ATOM 763 CA LEU A 47 84.296 -0.970 -4.296 1.00 0.00 C ATOM 764 C LEU A 47 85.626 -0.851 -3.532 1.00 0.00 C ATOM 765 O LEU A 47 86.468 -0.018 -3.836 1.00 0.00 O ATOM 766 CB LEU A 47 83.095 -0.576 -3.418 1.00 0.00 C ATOM 767 CG LEU A 47 83.284 0.800 -2.766 1.00 0.00 C ATOM 768 CD1 LEU A 47 84.091 0.643 -1.488 1.00 0.00 C ATOM 769 CD2 LEU A 47 84.030 1.752 -3.694 1.00 0.00 C ATOM 0 H LEU A 47 83.190 -2.783 -4.160 1.00 0.00 H new ATOM 0 HA LEU A 47 84.401 -0.329 -5.172 1.00 0.00 H new ATOM 0 HB2 LEU A 47 82.190 -0.568 -4.025 1.00 0.00 H new ATOM 0 HB3 LEU A 47 82.952 -1.328 -2.642 1.00 0.00 H new ATOM 0 HG LEU A 47 82.298 1.213 -2.554 1.00 0.00 H new ATOM 0 HD11 LEU A 47 84.227 1.619 -1.022 1.00 0.00 H new ATOM 0 HD12 LEU A 47 83.560 -0.016 -0.801 1.00 0.00 H new ATOM 0 HD13 LEU A 47 85.065 0.214 -1.723 1.00 0.00 H new ATOM 0 HD21 LEU A 47 84.149 2.719 -3.205 1.00 0.00 H new ATOM 0 HD22 LEU A 47 85.012 1.339 -3.926 1.00 0.00 H new ATOM 0 HD23 LEU A 47 83.463 1.880 -4.616 1.00 0.00 H new ATOM 781 N LYS A 48 85.817 -1.676 -2.537 1.00 0.00 N ATOM 782 CA LYS A 48 87.066 -1.602 -1.728 1.00 0.00 C ATOM 783 C LYS A 48 88.258 -2.332 -2.369 1.00 0.00 C ATOM 784 O LYS A 48 89.387 -1.924 -2.206 1.00 0.00 O ATOM 785 CB LYS A 48 86.686 -2.225 -0.386 1.00 0.00 C ATOM 786 CG LYS A 48 86.131 -3.629 -0.590 1.00 0.00 C ATOM 787 CD LYS A 48 86.908 -4.592 0.298 1.00 0.00 C ATOM 788 CE LYS A 48 87.782 -5.483 -0.576 1.00 0.00 C ATOM 789 NZ LYS A 48 89.123 -5.422 0.058 1.00 0.00 N ATOM 0 H LYS A 48 85.159 -2.400 -2.250 1.00 0.00 H new ATOM 0 HA LYS A 48 87.411 -0.572 -1.638 1.00 0.00 H new ATOM 0 HB2 LYS A 48 87.560 -2.264 0.265 1.00 0.00 H new ATOM 0 HB3 LYS A 48 85.944 -1.603 0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 48 85.070 -3.656 -0.341 1.00 0.00 H new ATOM 0 HG3 LYS A 48 86.220 -3.923 -1.636 1.00 0.00 H new ATOM 0 HD2 LYS A 48 87.525 -4.037 1.004 1.00 0.00 H new ATOM 0 HD3 LYS A 48 86.220 -5.200 0.885 1.00 0.00 H new ATOM 0 HE2 LYS A 48 87.403 -6.505 -0.606 1.00 0.00 H new ATOM 0 HE3 LYS A 48 87.812 -5.124 -1.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 89.821 -5.088 -0.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 89.096 -4.766 0.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 89.393 -6.369 0.391 1.00 0.00 H new ATOM 803 N GLU A 49 88.036 -3.403 -3.077 1.00 0.00 N ATOM 804 CA GLU A 49 89.187 -4.134 -3.691 1.00 0.00 C ATOM 805 C GLU A 49 89.836 -3.267 -4.775 1.00 0.00 C ATOM 806 O GLU A 49 91.041 -3.097 -4.804 1.00 0.00 O ATOM 807 CB GLU A 49 88.583 -5.412 -4.296 1.00 0.00 C ATOM 808 CG GLU A 49 87.775 -5.089 -5.558 1.00 0.00 C ATOM 809 CD GLU A 49 87.188 -6.386 -6.123 1.00 0.00 C ATOM 810 OE1 GLU A 49 87.501 -7.430 -5.582 1.00 0.00 O ATOM 811 OE2 GLU A 49 86.456 -6.317 -7.098 1.00 0.00 O ATOM 0 H GLU A 49 87.116 -3.804 -3.258 1.00 0.00 H new ATOM 0 HA GLU A 49 89.965 -4.369 -2.964 1.00 0.00 H new ATOM 0 HB2 GLU A 49 89.379 -6.116 -4.539 1.00 0.00 H new ATOM 0 HB3 GLU A 49 87.940 -5.898 -3.562 1.00 0.00 H new ATOM 0 HG2 GLU A 49 86.976 -4.386 -5.323 1.00 0.00 H new ATOM 0 HG3 GLU A 49 88.413 -4.610 -6.301 1.00 0.00 H new ATOM 818 N SER A 50 89.046 -2.679 -5.641 1.00 0.00 N ATOM 819 CA SER A 50 89.629 -1.791 -6.683 1.00 0.00 C ATOM 820 C SER A 50 90.295 -0.637 -5.960 1.00 0.00 C ATOM 821 O SER A 50 91.401 -0.235 -6.263 1.00 0.00 O ATOM 822 CB SER A 50 88.441 -1.306 -7.512 1.00 0.00 C ATOM 823 OG SER A 50 87.833 -2.417 -8.155 1.00 0.00 O ATOM 0 H SER A 50 88.031 -2.777 -5.668 1.00 0.00 H new ATOM 0 HA SER A 50 90.365 -2.277 -7.323 1.00 0.00 H new ATOM 0 HB2 SER A 50 87.718 -0.801 -6.872 1.00 0.00 H new ATOM 0 HB3 SER A 50 88.773 -0.579 -8.253 1.00 0.00 H new ATOM 0 HG SER A 50 87.065 -2.720 -7.628 1.00 0.00 H new ATOM 829 N TYR A 51 89.632 -0.129 -4.967 1.00 0.00 N ATOM 830 CA TYR A 51 90.223 0.961 -4.174 1.00 0.00 C ATOM 831 C TYR A 51 91.474 0.463 -3.434 1.00 0.00 C ATOM 832 O TYR A 51 92.455 1.169 -3.324 1.00 0.00 O ATOM 833 CB TYR A 51 89.120 1.356 -3.206 1.00 0.00 C ATOM 834 CG TYR A 51 89.694 2.208 -2.127 1.00 0.00 C ATOM 835 CD1 TYR A 51 90.238 3.451 -2.444 1.00 0.00 C ATOM 836 CD2 TYR A 51 89.684 1.754 -0.809 1.00 0.00 C ATOM 837 CE1 TYR A 51 90.776 4.247 -1.438 1.00 0.00 C ATOM 838 CE2 TYR A 51 90.225 2.546 0.200 1.00 0.00 C ATOM 839 CZ TYR A 51 90.773 3.797 -0.114 1.00 0.00 C ATOM 840 OH TYR A 51 91.318 4.579 0.881 1.00 0.00 O ATOM 0 H TYR A 51 88.702 -0.427 -4.673 1.00 0.00 H new ATOM 0 HA TYR A 51 90.551 1.804 -4.782 1.00 0.00 H new ATOM 0 HB2 TYR A 51 88.334 1.897 -3.733 1.00 0.00 H new ATOM 0 HB3 TYR A 51 88.661 0.465 -2.777 1.00 0.00 H new ATOM 0 HD1 TYR A 51 90.242 3.795 -3.468 1.00 0.00 H new ATOM 0 HD2 TYR A 51 89.258 0.791 -0.571 1.00 0.00 H new ATOM 0 HE1 TYR A 51 91.196 5.212 -1.679 1.00 0.00 H new ATOM 0 HE2 TYR A 51 90.222 2.197 1.222 1.00 0.00 H new ATOM 0 HH TYR A 51 90.956 5.487 0.818 1.00 0.00 H new ATOM 850 N CYS A 52 91.455 -0.742 -2.920 1.00 0.00 N ATOM 851 CA CYS A 52 92.659 -1.242 -2.188 1.00 0.00 C ATOM 852 C CYS A 52 93.819 -1.526 -3.167 1.00 0.00 C ATOM 853 O CYS A 52 94.943 -1.158 -2.925 1.00 0.00 O ATOM 854 CB CYS A 52 92.192 -2.513 -1.449 1.00 0.00 C ATOM 855 SG CYS A 52 92.393 -3.988 -2.478 1.00 0.00 S ATOM 0 H CYS A 52 90.671 -1.392 -2.974 1.00 0.00 H new ATOM 0 HA CYS A 52 93.049 -0.507 -1.484 1.00 0.00 H new ATOM 0 HB2 CYS A 52 92.762 -2.630 -0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 52 91.145 -2.406 -1.164 1.00 0.00 H new ATOM 0 HG CYS A 52 91.686 -3.861 -3.561 1.00 0.00 H new ATOM 861 N GLN A 53 93.563 -2.168 -4.268 1.00 0.00 N ATOM 862 CA GLN A 53 94.671 -2.447 -5.227 1.00 0.00 C ATOM 863 C GLN A 53 95.149 -1.131 -5.825 1.00 0.00 C ATOM 864 O GLN A 53 96.312 -0.954 -6.125 1.00 0.00 O ATOM 865 CB GLN A 53 94.046 -3.352 -6.292 1.00 0.00 C ATOM 866 CG GLN A 53 93.510 -4.610 -5.608 1.00 0.00 C ATOM 867 CD GLN A 53 92.779 -5.496 -6.620 1.00 0.00 C ATOM 868 OE1 GLN A 53 91.959 -5.019 -7.374 1.00 0.00 O ATOM 869 NE2 GLN A 53 93.025 -6.777 -6.657 1.00 0.00 N ATOM 0 H GLN A 53 92.644 -2.511 -4.547 1.00 0.00 H new ATOM 0 HA GLN A 53 95.537 -2.923 -4.766 1.00 0.00 H new ATOM 0 HB2 GLN A 53 93.241 -2.829 -6.808 1.00 0.00 H new ATOM 0 HB3 GLN A 53 94.787 -3.618 -7.046 1.00 0.00 H new ATOM 0 HG2 GLN A 53 94.332 -5.165 -5.156 1.00 0.00 H new ATOM 0 HG3 GLN A 53 92.832 -4.332 -4.801 1.00 0.00 H new ATOM 0 HE21 GLN A 53 93.714 -7.182 -6.024 1.00 0.00 H new ATOM 0 HE22 GLN A 53 92.528 -7.373 -7.319 1.00 0.00 H new ATOM 878 N ARG A 54 94.256 -0.202 -5.992 1.00 0.00 N ATOM 879 CA ARG A 54 94.661 1.108 -6.549 1.00 0.00 C ATOM 880 C ARG A 54 95.506 1.879 -5.529 1.00 0.00 C ATOM 881 O ARG A 54 96.460 2.542 -5.879 1.00 0.00 O ATOM 882 CB ARG A 54 93.357 1.832 -6.877 1.00 0.00 C ATOM 883 CG ARG A 54 93.674 3.161 -7.558 1.00 0.00 C ATOM 884 CD ARG A 54 92.390 3.745 -8.144 1.00 0.00 C ATOM 885 NE ARG A 54 92.846 4.719 -9.170 1.00 0.00 N ATOM 886 CZ ARG A 54 92.005 5.584 -9.679 1.00 0.00 C ATOM 887 NH1 ARG A 54 91.812 6.731 -9.087 1.00 0.00 N ATOM 888 NH2 ARG A 54 91.350 5.294 -10.769 1.00 0.00 N ATOM 0 H ARG A 54 93.265 -0.295 -5.767 1.00 0.00 H new ATOM 0 HA ARG A 54 95.281 1.009 -7.440 1.00 0.00 H new ATOM 0 HB2 ARG A 54 92.739 1.215 -7.529 1.00 0.00 H new ATOM 0 HB3 ARG A 54 92.785 2.005 -5.966 1.00 0.00 H new ATOM 0 HG2 ARG A 54 94.109 3.856 -6.840 1.00 0.00 H new ATOM 0 HG3 ARG A 54 94.413 3.012 -8.346 1.00 0.00 H new ATOM 0 HD2 ARG A 54 91.768 2.967 -8.587 1.00 0.00 H new ATOM 0 HD3 ARG A 54 91.791 4.233 -7.375 1.00 0.00 H new ATOM 0 HE ARG A 54 93.818 4.714 -9.479 1.00 0.00 H new ATOM 0 HH11 ARG A 54 92.316 6.953 -8.229 1.00 0.00 H new ATOM 0 HH12 ARG A 54 91.157 7.405 -9.483 1.00 0.00 H new ATOM 0 HH21 ARG A 54 91.493 4.393 -11.225 1.00 0.00 H new ATOM 0 HH22 ARG A 54 90.695 5.968 -11.165 1.00 0.00 H new ATOM 902 N GLN A 55 95.170 1.789 -4.266 1.00 0.00 N ATOM 903 CA GLN A 55 95.968 2.510 -3.230 1.00 0.00 C ATOM 904 C GLN A 55 96.695 1.517 -2.322 1.00 0.00 C ATOM 905 O GLN A 55 97.901 1.557 -2.183 1.00 0.00 O ATOM 906 CB GLN A 55 94.942 3.315 -2.437 1.00 0.00 C ATOM 907 CG GLN A 55 95.627 4.051 -1.287 1.00 0.00 C ATOM 908 CD GLN A 55 94.633 5.030 -0.657 1.00 0.00 C ATOM 909 OE1 GLN A 55 95.010 5.859 0.147 1.00 0.00 O ATOM 910 NE2 GLN A 55 93.368 4.970 -0.987 1.00 0.00 N ATOM 0 H GLN A 55 94.381 1.250 -3.910 1.00 0.00 H new ATOM 0 HA GLN A 55 96.736 3.145 -3.671 1.00 0.00 H new ATOM 0 HB2 GLN A 55 94.445 4.030 -3.092 1.00 0.00 H new ATOM 0 HB3 GLN A 55 94.171 2.651 -2.046 1.00 0.00 H new ATOM 0 HG2 GLN A 55 95.978 3.339 -0.540 1.00 0.00 H new ATOM 0 HG3 GLN A 55 96.503 4.587 -1.652 1.00 0.00 H new ATOM 0 HE21 GLN A 55 93.049 4.275 -1.662 1.00 0.00 H new ATOM 0 HE22 GLN A 55 92.701 5.619 -0.569 1.00 0.00 H new ATOM 919 N GLY A 56 95.974 0.619 -1.708 1.00 0.00 N ATOM 920 CA GLY A 56 96.637 -0.376 -0.816 1.00 0.00 C ATOM 921 C GLY A 56 95.701 -1.557 -0.564 1.00 0.00 C ATOM 922 O GLY A 56 94.555 -1.399 -0.206 1.00 0.00 O ATOM 0 H GLY A 56 94.961 0.531 -1.784 1.00 0.00 H new ATOM 0 HA2 GLY A 56 97.563 -0.726 -1.273 1.00 0.00 H new ATOM 0 HA3 GLY A 56 96.906 0.094 0.130 1.00 0.00 H new ATOM 926 N VAL A 57 96.191 -2.736 -0.783 1.00 0.00 N ATOM 927 CA VAL A 57 95.353 -3.961 -0.598 1.00 0.00 C ATOM 928 C VAL A 57 95.422 -4.495 0.845 1.00 0.00 C ATOM 929 O VAL A 57 96.366 -4.225 1.565 1.00 0.00 O ATOM 930 CB VAL A 57 95.957 -4.973 -1.564 1.00 0.00 C ATOM 931 CG1 VAL A 57 95.784 -4.478 -3.000 1.00 0.00 C ATOM 932 CG2 VAL A 57 97.445 -5.121 -1.258 1.00 0.00 C ATOM 0 H VAL A 57 97.148 -2.914 -1.087 1.00 0.00 H new ATOM 0 HA VAL A 57 94.299 -3.759 -0.787 1.00 0.00 H new ATOM 0 HB VAL A 57 95.455 -5.934 -1.451 1.00 0.00 H new ATOM 0 HG11 VAL A 57 96.217 -5.203 -3.689 1.00 0.00 H new ATOM 0 HG12 VAL A 57 94.723 -4.358 -3.218 1.00 0.00 H new ATOM 0 HG13 VAL A 57 96.289 -3.519 -3.118 1.00 0.00 H new ATOM 0 HG21 VAL A 57 97.887 -5.843 -1.944 1.00 0.00 H new ATOM 0 HG22 VAL A 57 97.939 -4.157 -1.378 1.00 0.00 H new ATOM 0 HG23 VAL A 57 97.573 -5.469 -0.233 1.00 0.00 H new ATOM 942 N PRO A 58 94.405 -5.246 1.219 1.00 0.00 N ATOM 943 CA PRO A 58 94.329 -5.839 2.577 1.00 0.00 C ATOM 944 C PRO A 58 95.344 -6.972 2.718 1.00 0.00 C ATOM 945 O PRO A 58 95.537 -7.518 3.786 1.00 0.00 O ATOM 946 CB PRO A 58 92.900 -6.390 2.622 1.00 0.00 C ATOM 947 CG PRO A 58 92.223 -6.107 1.267 1.00 0.00 C ATOM 948 CD PRO A 58 93.272 -5.535 0.309 1.00 0.00 C ATOM 0 HA PRO A 58 94.548 -5.132 3.377 1.00 0.00 H new ATOM 0 HB2 PRO A 58 92.913 -7.461 2.822 1.00 0.00 H new ATOM 0 HB3 PRO A 58 92.339 -5.922 3.431 1.00 0.00 H new ATOM 0 HG2 PRO A 58 91.796 -7.023 0.858 1.00 0.00 H new ATOM 0 HG3 PRO A 58 91.402 -5.402 1.394 1.00 0.00 H new ATOM 0 HD2 PRO A 58 93.546 -6.249 -0.468 1.00 0.00 H new ATOM 0 HD3 PRO A 58 92.916 -4.637 -0.195 1.00 0.00 H new ATOM 956 N MET A 59 95.986 -7.336 1.644 1.00 0.00 N ATOM 957 CA MET A 59 96.975 -8.440 1.709 1.00 0.00 C ATOM 958 C MET A 59 97.841 -8.295 2.961 1.00 0.00 C ATOM 959 O MET A 59 98.281 -9.279 3.527 1.00 0.00 O ATOM 960 CB MET A 59 97.814 -8.296 0.433 1.00 0.00 C ATOM 961 CG MET A 59 98.780 -9.479 0.306 1.00 0.00 C ATOM 962 SD MET A 59 99.390 -9.584 -1.397 1.00 0.00 S ATOM 963 CE MET A 59 97.915 -10.336 -2.133 1.00 0.00 C ATOM 0 H MET A 59 95.866 -6.914 0.723 1.00 0.00 H new ATOM 0 HA MET A 59 96.505 -9.422 1.769 1.00 0.00 H new ATOM 0 HB2 MET A 59 97.161 -8.254 -0.439 1.00 0.00 H new ATOM 0 HB3 MET A 59 98.373 -7.360 0.459 1.00 0.00 H new ATOM 0 HG2 MET A 59 99.615 -9.355 0.995 1.00 0.00 H new ATOM 0 HG3 MET A 59 98.275 -10.405 0.580 1.00 0.00 H new ATOM 0 HE1 MET A 59 98.185 -11.282 -2.603 1.00 0.00 H new ATOM 0 HE2 MET A 59 97.172 -10.516 -1.356 1.00 0.00 H new ATOM 0 HE3 MET A 59 97.499 -9.663 -2.883 1.00 0.00 H new ATOM 973 N ASN A 60 98.111 -7.092 3.407 1.00 0.00 N ATOM 974 CA ASN A 60 98.969 -6.971 4.621 1.00 0.00 C ATOM 975 C ASN A 60 99.021 -5.556 5.221 1.00 0.00 C ATOM 976 O ASN A 60 99.660 -5.349 6.231 1.00 0.00 O ATOM 977 CB ASN A 60 100.346 -7.368 4.108 1.00 0.00 C ATOM 978 CG ASN A 60 100.723 -6.462 2.930 1.00 0.00 C ATOM 979 OD1 ASN A 60 100.944 -5.188 3.131 1.00 0.00 O flip ATOM 980 ND2 ASN A 60 100.812 -6.919 1.806 1.00 0.00 N flip ATOM 0 H ASN A 60 97.786 -6.216 2.997 1.00 0.00 H new ATOM 0 HA ASN A 60 98.582 -7.587 5.432 1.00 0.00 H new ATOM 0 HB2 ASN A 60 101.085 -7.276 4.904 1.00 0.00 H new ATOM 0 HB3 ASN A 60 100.344 -8.412 3.794 1.00 0.00 H new ATOM 0 HD21 ASN A 60 100.641 -7.911 1.644 1.00 0.00 H new ATOM 0 HD22 ASN A 60 101.058 -6.310 1.026 1.00 0.00 H new ATOM 987 N SER A 61 98.407 -4.572 4.627 1.00 0.00 N ATOM 988 CA SER A 61 98.523 -3.215 5.229 1.00 0.00 C ATOM 989 C SER A 61 97.219 -2.411 5.141 1.00 0.00 C ATOM 990 O SER A 61 97.111 -1.347 5.714 1.00 0.00 O ATOM 991 CB SER A 61 99.631 -2.548 4.411 1.00 0.00 C ATOM 992 OG SER A 61 100.851 -3.250 4.622 1.00 0.00 O ATOM 0 H SER A 61 97.847 -4.642 3.778 1.00 0.00 H new ATOM 0 HA SER A 61 98.741 -3.267 6.296 1.00 0.00 H new ATOM 0 HB2 SER A 61 99.372 -2.553 3.352 1.00 0.00 H new ATOM 0 HB3 SER A 61 99.741 -1.505 4.707 1.00 0.00 H new ATOM 0 HG SER A 61 100.955 -3.939 3.933 1.00 0.00 H new ATOM 998 N LEU A 62 96.234 -2.869 4.419 1.00 0.00 N ATOM 999 CA LEU A 62 94.983 -2.057 4.312 1.00 0.00 C ATOM 1000 C LEU A 62 93.790 -2.733 5.011 1.00 0.00 C ATOM 1001 O LEU A 62 93.466 -3.878 4.757 1.00 0.00 O ATOM 1002 CB LEU A 62 94.757 -1.926 2.796 1.00 0.00 C ATOM 1003 CG LEU A 62 93.508 -1.084 2.474 1.00 0.00 C ATOM 1004 CD1 LEU A 62 92.288 -1.993 2.295 1.00 0.00 C ATOM 1005 CD2 LEU A 62 93.233 -0.079 3.593 1.00 0.00 C ATOM 0 H LEU A 62 96.236 -3.751 3.907 1.00 0.00 H new ATOM 0 HA LEU A 62 95.075 -1.090 4.807 1.00 0.00 H new ATOM 0 HB2 LEU A 62 95.633 -1.468 2.336 1.00 0.00 H new ATOM 0 HB3 LEU A 62 94.649 -2.918 2.358 1.00 0.00 H new ATOM 0 HG LEU A 62 93.694 -0.541 1.547 1.00 0.00 H new ATOM 0 HD11 LEU A 62 91.412 -1.386 2.068 1.00 0.00 H new ATOM 0 HD12 LEU A 62 92.470 -2.689 1.476 1.00 0.00 H new ATOM 0 HD13 LEU A 62 92.113 -2.553 3.214 1.00 0.00 H new ATOM 0 HD21 LEU A 62 92.347 0.506 3.347 1.00 0.00 H new ATOM 0 HD22 LEU A 62 93.067 -0.613 4.529 1.00 0.00 H new ATOM 0 HD23 LEU A 62 94.089 0.587 3.702 1.00 0.00 H new ATOM 1017 N ARG A 63 93.129 -2.016 5.892 1.00 0.00 N ATOM 1018 CA ARG A 63 91.948 -2.601 6.611 1.00 0.00 C ATOM 1019 C ARG A 63 90.691 -1.760 6.358 1.00 0.00 C ATOM 1020 O ARG A 63 90.762 -0.555 6.229 1.00 0.00 O ATOM 1021 CB ARG A 63 92.339 -2.596 8.094 1.00 0.00 C ATOM 1022 CG ARG A 63 91.182 -3.140 8.933 1.00 0.00 C ATOM 1023 CD ARG A 63 91.596 -3.194 10.409 1.00 0.00 C ATOM 1024 NE ARG A 63 90.369 -2.842 11.186 1.00 0.00 N ATOM 1025 CZ ARG A 63 90.354 -2.986 12.491 1.00 0.00 C ATOM 1026 NH1 ARG A 63 91.449 -3.305 13.126 1.00 0.00 N ATOM 1027 NH2 ARG A 63 89.241 -2.827 13.159 1.00 0.00 N ATOM 0 H ARG A 63 93.355 -1.054 6.144 1.00 0.00 H new ATOM 0 HA ARG A 63 91.711 -3.607 6.266 1.00 0.00 H new ATOM 0 HB2 ARG A 63 93.230 -3.205 8.247 1.00 0.00 H new ATOM 0 HB3 ARG A 63 92.587 -1.583 8.412 1.00 0.00 H new ATOM 0 HG2 ARG A 63 90.304 -2.505 8.814 1.00 0.00 H new ATOM 0 HG3 ARG A 63 90.905 -4.135 8.586 1.00 0.00 H new ATOM 0 HD2 ARG A 63 91.959 -4.186 10.678 1.00 0.00 H new ATOM 0 HD3 ARG A 63 92.405 -2.493 10.615 1.00 0.00 H new ATOM 0 HE ARG A 63 89.543 -2.490 10.702 1.00 0.00 H new ATOM 0 HH11 ARG A 63 92.317 -3.443 12.608 1.00 0.00 H new ATOM 0 HH12 ARG A 63 91.437 -3.417 14.140 1.00 0.00 H new ATOM 0 HH21 ARG A 63 88.380 -2.590 12.666 1.00 0.00 H new ATOM 0 HH22 ARG A 63 89.234 -2.940 14.173 1.00 0.00 H new ATOM 1041 N PHE A 64 89.535 -2.384 6.256 1.00 0.00 N ATOM 1042 CA PHE A 64 88.310 -1.579 5.977 1.00 0.00 C ATOM 1043 C PHE A 64 87.384 -1.411 7.171 1.00 0.00 C ATOM 1044 O PHE A 64 86.791 -2.348 7.695 1.00 0.00 O ATOM 1045 CB PHE A 64 87.555 -2.278 4.856 1.00 0.00 C ATOM 1046 CG PHE A 64 88.273 -2.101 3.551 1.00 0.00 C ATOM 1047 CD1 PHE A 64 88.167 -0.882 2.879 1.00 0.00 C ATOM 1048 CD2 PHE A 64 89.020 -3.146 3.001 1.00 0.00 C ATOM 1049 CE1 PHE A 64 88.811 -0.700 1.653 1.00 0.00 C ATOM 1050 CE2 PHE A 64 89.668 -2.965 1.773 1.00 0.00 C ATOM 1051 CZ PHE A 64 89.565 -1.740 1.099 1.00 0.00 C ATOM 0 H PHE A 64 89.394 -3.390 6.352 1.00 0.00 H new ATOM 0 HA PHE A 64 88.632 -0.572 5.710 1.00 0.00 H new ATOM 0 HB2 PHE A 64 87.456 -3.340 5.083 1.00 0.00 H new ATOM 0 HB3 PHE A 64 86.546 -1.873 4.781 1.00 0.00 H new ATOM 0 HD1 PHE A 64 87.586 -0.079 3.308 1.00 0.00 H new ATOM 0 HD2 PHE A 64 89.097 -4.089 3.521 1.00 0.00 H new ATOM 0 HE1 PHE A 64 88.727 0.243 1.133 1.00 0.00 H new ATOM 0 HE2 PHE A 64 90.247 -3.770 1.345 1.00 0.00 H new ATOM 0 HZ PHE A 64 90.067 -1.599 0.153 1.00 0.00 H new ATOM 1061 N LEU A 65 87.199 -0.176 7.519 1.00 0.00 N ATOM 1062 CA LEU A 65 86.264 0.207 8.594 1.00 0.00 C ATOM 1063 C LEU A 65 85.006 0.685 7.871 1.00 0.00 C ATOM 1064 O LEU A 65 85.056 1.644 7.134 1.00 0.00 O ATOM 1065 CB LEU A 65 86.982 1.371 9.274 1.00 0.00 C ATOM 1066 CG LEU A 65 86.379 1.648 10.634 1.00 0.00 C ATOM 1067 CD1 LEU A 65 84.895 1.951 10.465 1.00 0.00 C ATOM 1068 CD2 LEU A 65 86.554 0.417 11.509 1.00 0.00 C ATOM 0 H LEU A 65 87.678 0.612 7.083 1.00 0.00 H new ATOM 0 HA LEU A 65 85.998 -0.568 9.313 1.00 0.00 H new ATOM 0 HB2 LEU A 65 88.042 1.139 9.381 1.00 0.00 H new ATOM 0 HB3 LEU A 65 86.912 2.262 8.651 1.00 0.00 H new ATOM 0 HG LEU A 65 86.873 2.500 11.100 1.00 0.00 H new ATOM 0 HD11 LEU A 65 84.451 2.152 11.440 1.00 0.00 H new ATOM 0 HD12 LEU A 65 84.773 2.824 9.824 1.00 0.00 H new ATOM 0 HD13 LEU A 65 84.398 1.094 10.010 1.00 0.00 H new ATOM 0 HD21 LEU A 65 86.123 0.605 12.492 1.00 0.00 H new ATOM 0 HD22 LEU A 65 86.049 -0.432 11.048 1.00 0.00 H new ATOM 0 HD23 LEU A 65 87.616 0.194 11.615 1.00 0.00 H new ATOM 1080 N PHE A 66 83.893 0.029 8.006 1.00 0.00 N ATOM 1081 CA PHE A 66 82.705 0.503 7.223 1.00 0.00 C ATOM 1082 C PHE A 66 81.636 1.084 8.152 1.00 0.00 C ATOM 1083 O PHE A 66 81.573 2.279 8.355 1.00 0.00 O ATOM 1084 CB PHE A 66 82.223 -0.752 6.476 1.00 0.00 C ATOM 1085 CG PHE A 66 81.550 -0.388 5.172 1.00 0.00 C ATOM 1086 CD1 PHE A 66 80.327 0.292 5.159 1.00 0.00 C ATOM 1087 CD2 PHE A 66 82.161 -0.748 3.965 1.00 0.00 C ATOM 1088 CE1 PHE A 66 79.719 0.613 3.936 1.00 0.00 C ATOM 1089 CE2 PHE A 66 81.554 -0.430 2.747 1.00 0.00 C ATOM 1090 CZ PHE A 66 80.334 0.251 2.732 1.00 0.00 C ATOM 0 H PHE A 66 83.746 -0.787 8.600 1.00 0.00 H new ATOM 0 HA PHE A 66 82.941 1.312 6.532 1.00 0.00 H new ATOM 0 HB2 PHE A 66 83.070 -1.409 6.280 1.00 0.00 H new ATOM 0 HB3 PHE A 66 81.527 -1.308 7.105 1.00 0.00 H new ATOM 0 HD1 PHE A 66 79.852 0.569 6.089 1.00 0.00 H new ATOM 0 HD2 PHE A 66 83.105 -1.273 3.975 1.00 0.00 H new ATOM 0 HE1 PHE A 66 78.776 1.140 3.924 1.00 0.00 H new ATOM 0 HE2 PHE A 66 82.028 -0.710 1.818 1.00 0.00 H new ATOM 0 HZ PHE A 66 79.865 0.498 1.791 1.00 0.00 H new ATOM 1100 N GLU A 67 80.810 0.270 8.729 1.00 0.00 N ATOM 1101 CA GLU A 67 79.780 0.811 9.644 1.00 0.00 C ATOM 1102 C GLU A 67 80.458 1.349 10.905 1.00 0.00 C ATOM 1103 O GLU A 67 79.893 2.131 11.639 1.00 0.00 O ATOM 1104 CB GLU A 67 78.876 -0.372 9.976 1.00 0.00 C ATOM 1105 CG GLU A 67 79.689 -1.439 10.710 1.00 0.00 C ATOM 1106 CD GLU A 67 78.762 -2.264 11.606 1.00 0.00 C ATOM 1107 OE1 GLU A 67 77.735 -1.741 12.008 1.00 0.00 O ATOM 1108 OE2 GLU A 67 79.097 -3.406 11.875 1.00 0.00 O ATOM 0 H GLU A 67 80.802 -0.743 8.608 1.00 0.00 H new ATOM 0 HA GLU A 67 79.212 1.631 9.204 1.00 0.00 H new ATOM 0 HB2 GLU A 67 78.041 -0.044 10.596 1.00 0.00 H new ATOM 0 HB3 GLU A 67 78.451 -0.787 9.062 1.00 0.00 H new ATOM 0 HG2 GLU A 67 80.189 -2.088 9.991 1.00 0.00 H new ATOM 0 HG3 GLU A 67 80.468 -0.968 11.310 1.00 0.00 H new ATOM 1115 N GLY A 68 81.671 0.929 11.165 1.00 0.00 N ATOM 1116 CA GLY A 68 82.371 1.418 12.389 1.00 0.00 C ATOM 1117 C GLY A 68 83.601 0.556 12.667 1.00 0.00 C ATOM 1118 O GLY A 68 84.641 1.049 13.057 1.00 0.00 O ATOM 0 H GLY A 68 82.201 0.275 10.589 1.00 0.00 H new ATOM 0 HA2 GLY A 68 82.668 2.458 12.257 1.00 0.00 H new ATOM 0 HA3 GLY A 68 81.694 1.386 13.243 1.00 0.00 H new ATOM 1122 N GLN A 69 83.474 -0.732 12.516 1.00 0.00 N ATOM 1123 CA GLN A 69 84.612 -1.638 12.799 1.00 0.00 C ATOM 1124 C GLN A 69 85.008 -2.389 11.530 1.00 0.00 C ATOM 1125 O GLN A 69 84.415 -2.194 10.474 1.00 0.00 O ATOM 1126 CB GLN A 69 84.062 -2.587 13.870 1.00 0.00 C ATOM 1127 CG GLN A 69 82.942 -3.451 13.297 1.00 0.00 C ATOM 1128 CD GLN A 69 82.508 -4.436 14.378 1.00 0.00 C ATOM 1129 OE1 GLN A 69 83.272 -5.297 14.768 1.00 0.00 O ATOM 1130 NE2 GLN A 69 81.319 -4.335 14.902 1.00 0.00 N ATOM 0 H GLN A 69 82.621 -1.197 12.205 1.00 0.00 H new ATOM 0 HA GLN A 69 85.511 -1.120 13.134 1.00 0.00 H new ATOM 0 HB2 GLN A 69 84.863 -3.223 14.246 1.00 0.00 H new ATOM 0 HB3 GLN A 69 83.688 -2.011 14.717 1.00 0.00 H new ATOM 0 HG2 GLN A 69 82.102 -2.830 12.988 1.00 0.00 H new ATOM 0 HG3 GLN A 69 83.287 -3.985 12.411 1.00 0.00 H new ATOM 0 HE21 GLN A 69 80.677 -3.613 14.575 1.00 0.00 H new ATOM 0 HE22 GLN A 69 81.030 -4.978 15.639 1.00 0.00 H new ATOM 1139 N ARG A 70 85.992 -3.245 11.602 1.00 0.00 N ATOM 1140 CA ARG A 70 86.390 -4.004 10.384 1.00 0.00 C ATOM 1141 C ARG A 70 85.228 -4.900 9.969 1.00 0.00 C ATOM 1142 O ARG A 70 84.750 -5.701 10.748 1.00 0.00 O ATOM 1143 CB ARG A 70 87.579 -4.859 10.816 1.00 0.00 C ATOM 1144 CG ARG A 70 87.937 -5.820 9.687 1.00 0.00 C ATOM 1145 CD ARG A 70 88.682 -5.046 8.606 1.00 0.00 C ATOM 1146 NE ARG A 70 89.698 -5.987 8.069 1.00 0.00 N ATOM 1147 CZ ARG A 70 89.376 -6.814 7.112 1.00 0.00 C ATOM 1148 NH1 ARG A 70 88.231 -7.441 7.140 1.00 0.00 N ATOM 1149 NH2 ARG A 70 90.188 -6.988 6.111 1.00 0.00 N ATOM 0 H ARG A 70 86.532 -3.449 12.443 1.00 0.00 H new ATOM 0 HA ARG A 70 86.644 -3.357 9.544 1.00 0.00 H new ATOM 0 HB2 ARG A 70 88.432 -4.224 11.054 1.00 0.00 H new ATOM 0 HB3 ARG A 70 87.333 -5.416 11.720 1.00 0.00 H new ATOM 0 HG2 ARG A 70 88.557 -6.633 10.065 1.00 0.00 H new ATOM 0 HG3 ARG A 70 87.035 -6.272 9.275 1.00 0.00 H new ATOM 0 HD2 ARG A 70 88.001 -4.715 7.822 1.00 0.00 H new ATOM 0 HD3 ARG A 70 89.153 -4.153 9.017 1.00 0.00 H new ATOM 0 HE ARG A 70 90.645 -5.987 8.447 1.00 0.00 H new ATOM 0 HH11 ARG A 70 87.583 -7.286 7.912 1.00 0.00 H new ATOM 0 HH12 ARG A 70 87.984 -8.086 6.389 1.00 0.00 H new ATOM 0 HH21 ARG A 70 91.071 -6.479 6.077 1.00 0.00 H new ATOM 0 HH22 ARG A 70 89.941 -7.633 5.360 1.00 0.00 H new ATOM 1163 N ILE A 71 84.740 -4.761 8.769 1.00 0.00 N ATOM 1164 CA ILE A 71 83.574 -5.611 8.370 1.00 0.00 C ATOM 1165 C ILE A 71 83.854 -6.415 7.093 1.00 0.00 C ATOM 1166 O ILE A 71 84.796 -6.157 6.375 1.00 0.00 O ATOM 1167 CB ILE A 71 82.445 -4.619 8.101 1.00 0.00 C ATOM 1168 CG1 ILE A 71 82.808 -3.754 6.900 1.00 0.00 C ATOM 1169 CG2 ILE A 71 82.258 -3.699 9.308 1.00 0.00 C ATOM 1170 CD1 ILE A 71 81.541 -3.445 6.105 1.00 0.00 C ATOM 0 H ILE A 71 85.084 -4.114 8.059 1.00 0.00 H new ATOM 0 HA ILE A 71 83.341 -6.338 9.148 1.00 0.00 H new ATOM 0 HB ILE A 71 81.528 -5.176 7.911 1.00 0.00 H new ATOM 0 HG12 ILE A 71 83.279 -2.829 7.232 1.00 0.00 H new ATOM 0 HG13 ILE A 71 83.531 -4.271 6.269 1.00 0.00 H new ATOM 0 HG21 ILE A 71 81.451 -2.995 9.107 1.00 0.00 H new ATOM 0 HG22 ILE A 71 82.009 -4.296 10.185 1.00 0.00 H new ATOM 0 HG23 ILE A 71 83.181 -3.150 9.493 1.00 0.00 H new ATOM 0 HD11 ILE A 71 81.794 -2.826 5.244 1.00 0.00 H new ATOM 0 HD12 ILE A 71 81.090 -4.376 5.763 1.00 0.00 H new ATOM 0 HD13 ILE A 71 80.834 -2.912 6.740 1.00 0.00 H new ATOM 1182 N ALA A 72 83.002 -7.364 6.791 1.00 0.00 N ATOM 1183 CA ALA A 72 83.169 -8.159 5.541 1.00 0.00 C ATOM 1184 C ALA A 72 82.543 -7.374 4.391 1.00 0.00 C ATOM 1185 O ALA A 72 81.961 -6.326 4.598 1.00 0.00 O ATOM 1186 CB ALA A 72 82.420 -9.472 5.775 1.00 0.00 C ATOM 0 H ALA A 72 82.196 -7.621 7.361 1.00 0.00 H new ATOM 0 HA ALA A 72 84.213 -8.354 5.295 1.00 0.00 H new ATOM 0 HB1 ALA A 72 82.505 -10.102 4.890 1.00 0.00 H new ATOM 0 HB2 ALA A 72 82.852 -9.989 6.632 1.00 0.00 H new ATOM 0 HB3 ALA A 72 81.369 -9.261 5.970 1.00 0.00 H new ATOM 1192 N ASP A 73 82.667 -7.840 3.185 1.00 0.00 N ATOM 1193 CA ASP A 73 82.084 -7.076 2.057 1.00 0.00 C ATOM 1194 C ASP A 73 80.786 -7.701 1.563 1.00 0.00 C ATOM 1195 O ASP A 73 80.125 -7.169 0.692 1.00 0.00 O ATOM 1196 CB ASP A 73 83.154 -7.130 0.977 1.00 0.00 C ATOM 1197 CG ASP A 73 83.512 -8.593 0.696 1.00 0.00 C ATOM 1198 OD1 ASP A 73 82.634 -9.434 0.817 1.00 0.00 O ATOM 1199 OD2 ASP A 73 84.658 -8.848 0.359 1.00 0.00 O ATOM 0 H ASP A 73 83.141 -8.707 2.933 1.00 0.00 H new ATOM 0 HA ASP A 73 81.825 -6.058 2.346 1.00 0.00 H new ATOM 0 HB2 ASP A 73 82.794 -6.650 0.067 1.00 0.00 H new ATOM 0 HB3 ASP A 73 84.040 -6.581 1.298 1.00 0.00 H new ATOM 1204 N ASN A 74 80.407 -8.810 2.110 1.00 0.00 N ATOM 1205 CA ASN A 74 79.152 -9.462 1.665 1.00 0.00 C ATOM 1206 C ASN A 74 78.009 -9.141 2.621 1.00 0.00 C ATOM 1207 O ASN A 74 77.059 -9.888 2.747 1.00 0.00 O ATOM 1208 CB ASN A 74 79.487 -10.957 1.640 1.00 0.00 C ATOM 1209 CG ASN A 74 79.887 -11.411 3.045 1.00 0.00 C ATOM 1210 OD1 ASN A 74 79.095 -11.359 3.965 1.00 0.00 O ATOM 1211 ND2 ASN A 74 81.097 -11.854 3.249 1.00 0.00 N ATOM 0 H ASN A 74 80.912 -9.298 2.850 1.00 0.00 H new ATOM 0 HA ASN A 74 78.814 -9.113 0.689 1.00 0.00 H new ATOM 0 HB2 ASN A 74 78.626 -11.528 1.293 1.00 0.00 H new ATOM 0 HB3 ASN A 74 80.300 -11.147 0.939 1.00 0.00 H new ATOM 0 HD21 ASN A 74 81.379 -12.157 4.181 1.00 0.00 H new ATOM 0 HD22 ASN A 74 81.761 -11.897 2.476 1.00 0.00 H new ATOM 1218 N HIS A 75 78.082 -8.016 3.282 1.00 0.00 N ATOM 1219 CA HIS A 75 76.983 -7.635 4.209 1.00 0.00 C ATOM 1220 C HIS A 75 76.075 -6.620 3.535 1.00 0.00 C ATOM 1221 O HIS A 75 75.738 -5.604 4.108 1.00 0.00 O ATOM 1222 CB HIS A 75 77.656 -7.025 5.446 1.00 0.00 C ATOM 1223 CG HIS A 75 78.157 -5.624 5.174 1.00 0.00 C ATOM 1224 ND1 HIS A 75 77.624 -4.504 5.802 1.00 0.00 N ATOM 1225 CD2 HIS A 75 79.156 -5.151 4.356 1.00 0.00 C ATOM 1226 CE1 HIS A 75 78.294 -3.427 5.347 1.00 0.00 C ATOM 1227 NE2 HIS A 75 79.236 -3.767 4.465 1.00 0.00 N ATOM 0 H HIS A 75 78.852 -7.350 3.219 1.00 0.00 H new ATOM 0 HA HIS A 75 76.369 -8.492 4.485 1.00 0.00 H new ATOM 0 HB2 HIS A 75 76.947 -7.004 6.273 1.00 0.00 H new ATOM 0 HB3 HIS A 75 78.489 -7.656 5.756 1.00 0.00 H new ATOM 0 HD1 HIS A 75 76.864 -4.499 6.483 1.00 0.00 H new ATOM 0 HD2 HIS A 75 79.784 -5.762 3.724 1.00 0.00 H new ATOM 0 HE1 HIS A 75 78.093 -2.412 5.658 1.00 0.00 H new ATOM 1235 N THR A 76 75.678 -6.873 2.313 1.00 0.00 N ATOM 1236 CA THR A 76 74.803 -5.892 1.629 1.00 0.00 C ATOM 1237 C THR A 76 73.503 -5.661 2.410 1.00 0.00 C ATOM 1238 O THR A 76 73.087 -4.528 2.570 1.00 0.00 O ATOM 1239 CB THR A 76 74.497 -6.455 0.238 1.00 0.00 C ATOM 1240 OG1 THR A 76 75.703 -6.590 -0.494 1.00 0.00 O ATOM 1241 CG2 THR A 76 73.535 -5.514 -0.502 1.00 0.00 C ATOM 0 H THR A 76 75.920 -7.703 1.773 1.00 0.00 H new ATOM 0 HA THR A 76 75.305 -4.927 1.560 1.00 0.00 H new ATOM 0 HB THR A 76 74.028 -7.434 0.338 1.00 0.00 H new ATOM 0 HG1 THR A 76 75.496 -6.737 -1.441 1.00 0.00 H new ATOM 0 HG21 THR A 76 73.320 -5.918 -1.491 1.00 0.00 H new ATOM 0 HG22 THR A 76 72.607 -5.424 0.063 1.00 0.00 H new ATOM 0 HG23 THR A 76 73.994 -4.531 -0.604 1.00 0.00 H new ATOM 1249 N PRO A 77 72.891 -6.731 2.876 1.00 0.00 N ATOM 1250 CA PRO A 77 71.624 -6.602 3.630 1.00 0.00 C ATOM 1251 C PRO A 77 71.831 -5.833 4.934 1.00 0.00 C ATOM 1252 O PRO A 77 70.899 -5.286 5.490 1.00 0.00 O ATOM 1253 CB PRO A 77 71.235 -8.060 3.896 1.00 0.00 C ATOM 1254 CG PRO A 77 72.295 -8.977 3.261 1.00 0.00 C ATOM 1255 CD PRO A 77 73.419 -8.107 2.693 1.00 0.00 C ATOM 0 HA PRO A 77 70.857 -6.045 3.092 1.00 0.00 H new ATOM 0 HB2 PRO A 77 71.170 -8.244 4.968 1.00 0.00 H new ATOM 0 HB3 PRO A 77 70.252 -8.271 3.476 1.00 0.00 H new ATOM 0 HG2 PRO A 77 72.691 -9.668 4.005 1.00 0.00 H new ATOM 0 HG3 PRO A 77 71.848 -9.581 2.471 1.00 0.00 H new ATOM 0 HD2 PRO A 77 74.356 -8.256 3.229 1.00 0.00 H new ATOM 0 HD3 PRO A 77 73.613 -8.330 1.644 1.00 0.00 H new ATOM 1263 N LYS A 78 73.029 -5.785 5.439 1.00 0.00 N ATOM 1264 CA LYS A 78 73.235 -5.054 6.715 1.00 0.00 C ATOM 1265 C LYS A 78 73.262 -3.540 6.506 1.00 0.00 C ATOM 1266 O LYS A 78 72.261 -2.870 6.654 1.00 0.00 O ATOM 1267 CB LYS A 78 74.567 -5.563 7.267 1.00 0.00 C ATOM 1268 CG LYS A 78 74.338 -6.942 7.888 1.00 0.00 C ATOM 1269 CD LYS A 78 75.605 -7.409 8.607 1.00 0.00 C ATOM 1270 CE LYS A 78 76.094 -6.293 9.534 1.00 0.00 C ATOM 1271 NZ LYS A 78 76.642 -6.982 10.736 1.00 0.00 N ATOM 0 H LYS A 78 73.861 -6.212 5.032 1.00 0.00 H new ATOM 0 HA LYS A 78 72.415 -5.235 7.410 1.00 0.00 H new ATOM 0 HB2 LYS A 78 75.309 -5.624 6.471 1.00 0.00 H new ATOM 0 HB3 LYS A 78 74.957 -4.871 8.013 1.00 0.00 H new ATOM 0 HG2 LYS A 78 73.506 -6.900 8.591 1.00 0.00 H new ATOM 0 HG3 LYS A 78 74.065 -7.658 7.113 1.00 0.00 H new ATOM 0 HD2 LYS A 78 75.400 -8.312 9.181 1.00 0.00 H new ATOM 0 HD3 LYS A 78 76.378 -7.661 7.881 1.00 0.00 H new ATOM 0 HE2 LYS A 78 76.858 -5.686 9.048 1.00 0.00 H new ATOM 0 HE3 LYS A 78 75.278 -5.622 9.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 76.994 -6.274 11.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 75.892 -7.546 11.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 77.423 -7.608 10.452 1.00 0.00 H new ATOM 1285 N GLU A 79 74.400 -2.990 6.213 1.00 0.00 N ATOM 1286 CA GLU A 79 74.490 -1.514 6.061 1.00 0.00 C ATOM 1287 C GLU A 79 74.744 -1.103 4.615 1.00 0.00 C ATOM 1288 O GLU A 79 75.113 0.021 4.344 1.00 0.00 O ATOM 1289 CB GLU A 79 75.693 -1.156 6.927 1.00 0.00 C ATOM 1290 CG GLU A 79 75.508 -1.764 8.319 1.00 0.00 C ATOM 1291 CD GLU A 79 74.613 -0.851 9.154 1.00 0.00 C ATOM 1292 OE1 GLU A 79 73.636 -0.358 8.613 1.00 0.00 O ATOM 1293 OE2 GLU A 79 74.918 -0.659 10.319 1.00 0.00 O ATOM 0 H GLU A 79 75.274 -3.497 6.072 1.00 0.00 H new ATOM 0 HA GLU A 79 73.567 -1.010 6.348 1.00 0.00 H new ATOM 0 HB2 GLU A 79 76.609 -1.532 6.471 1.00 0.00 H new ATOM 0 HB3 GLU A 79 75.794 -0.073 7.000 1.00 0.00 H new ATOM 0 HG2 GLU A 79 75.062 -2.755 8.239 1.00 0.00 H new ATOM 0 HG3 GLU A 79 76.475 -1.888 8.806 1.00 0.00 H new ATOM 1300 N LEU A 80 74.578 -1.979 3.677 1.00 0.00 N ATOM 1301 CA LEU A 80 74.863 -1.564 2.284 1.00 0.00 C ATOM 1302 C LEU A 80 73.568 -1.181 1.544 1.00 0.00 C ATOM 1303 O LEU A 80 73.580 -0.961 0.352 1.00 0.00 O ATOM 1304 CB LEU A 80 75.510 -2.781 1.646 1.00 0.00 C ATOM 1305 CG LEU A 80 76.748 -3.223 2.451 1.00 0.00 C ATOM 1306 CD1 LEU A 80 77.490 -4.332 1.705 1.00 0.00 C ATOM 1307 CD2 LEU A 80 77.702 -2.055 2.621 1.00 0.00 C ATOM 0 H LEU A 80 74.265 -2.941 3.806 1.00 0.00 H new ATOM 0 HA LEU A 80 75.505 -0.684 2.242 1.00 0.00 H new ATOM 0 HB2 LEU A 80 74.791 -3.598 1.597 1.00 0.00 H new ATOM 0 HB3 LEU A 80 75.800 -2.550 0.621 1.00 0.00 H new ATOM 0 HG LEU A 80 76.411 -3.581 3.424 1.00 0.00 H new ATOM 0 HD11 LEU A 80 78.363 -4.637 2.282 1.00 0.00 H new ATOM 0 HD12 LEU A 80 76.827 -5.187 1.570 1.00 0.00 H new ATOM 0 HD13 LEU A 80 77.810 -3.964 0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 80 78.574 -2.377 3.191 1.00 0.00 H new ATOM 0 HD22 LEU A 80 78.020 -1.700 1.641 1.00 0.00 H new ATOM 0 HD23 LEU A 80 77.198 -1.248 3.153 1.00 0.00 H new ATOM 1319 N GLY A 81 72.456 -1.103 2.228 1.00 0.00 N ATOM 1320 CA GLY A 81 71.180 -0.737 1.534 1.00 0.00 C ATOM 1321 C GLY A 81 71.239 0.715 1.050 1.00 0.00 C ATOM 1322 O GLY A 81 70.369 1.177 0.344 1.00 0.00 O ATOM 0 H GLY A 81 72.374 -1.275 3.230 1.00 0.00 H new ATOM 0 HA2 GLY A 81 71.014 -1.404 0.688 1.00 0.00 H new ATOM 0 HA3 GLY A 81 70.338 -0.868 2.213 1.00 0.00 H new ATOM 1326 N MET A 82 72.258 1.439 1.416 1.00 0.00 N ATOM 1327 CA MET A 82 72.360 2.860 0.970 1.00 0.00 C ATOM 1328 C MET A 82 72.302 2.922 -0.558 1.00 0.00 C ATOM 1329 O MET A 82 72.760 2.025 -1.240 1.00 0.00 O ATOM 1330 CB MET A 82 73.724 3.322 1.469 1.00 0.00 C ATOM 1331 CG MET A 82 73.774 3.212 2.994 1.00 0.00 C ATOM 1332 SD MET A 82 75.452 3.571 3.568 1.00 0.00 S ATOM 1333 CE MET A 82 75.171 3.209 5.318 1.00 0.00 C ATOM 0 H MET A 82 73.025 1.111 2.004 1.00 0.00 H new ATOM 0 HA MET A 82 71.551 3.484 1.352 1.00 0.00 H new ATOM 0 HB2 MET A 82 74.511 2.713 1.024 1.00 0.00 H new ATOM 0 HB3 MET A 82 73.906 4.352 1.162 1.00 0.00 H new ATOM 0 HG2 MET A 82 73.067 3.910 3.443 1.00 0.00 H new ATOM 0 HG3 MET A 82 73.477 2.211 3.307 1.00 0.00 H new ATOM 0 HE1 MET A 82 76.129 3.088 5.823 1.00 0.00 H new ATOM 0 HE2 MET A 82 74.621 4.031 5.776 1.00 0.00 H new ATOM 0 HE3 MET A 82 74.593 2.289 5.411 1.00 0.00 H new ATOM 1343 N GLU A 83 71.730 3.961 -1.102 1.00 0.00 N ATOM 1344 CA GLU A 83 71.618 4.063 -2.583 1.00 0.00 C ATOM 1345 C GLU A 83 72.546 5.139 -3.153 1.00 0.00 C ATOM 1346 O GLU A 83 72.941 5.076 -4.298 1.00 0.00 O ATOM 1347 CB GLU A 83 70.160 4.437 -2.833 1.00 0.00 C ATOM 1348 CG GLU A 83 69.827 5.761 -2.128 1.00 0.00 C ATOM 1349 CD GLU A 83 69.099 5.477 -0.811 1.00 0.00 C ATOM 1350 OE1 GLU A 83 68.790 4.323 -0.565 1.00 0.00 O ATOM 1351 OE2 GLU A 83 68.856 6.420 -0.077 1.00 0.00 O ATOM 0 H GLU A 83 71.335 4.745 -0.583 1.00 0.00 H new ATOM 0 HA GLU A 83 71.908 3.131 -3.069 1.00 0.00 H new ATOM 0 HB2 GLU A 83 69.979 4.530 -3.904 1.00 0.00 H new ATOM 0 HB3 GLU A 83 69.505 3.646 -2.467 1.00 0.00 H new ATOM 0 HG2 GLU A 83 70.742 6.321 -1.935 1.00 0.00 H new ATOM 0 HG3 GLU A 83 69.204 6.380 -2.773 1.00 0.00 H new ATOM 1358 N GLU A 84 72.892 6.129 -2.384 1.00 0.00 N ATOM 1359 CA GLU A 84 73.798 7.195 -2.915 1.00 0.00 C ATOM 1360 C GLU A 84 74.677 7.767 -1.808 1.00 0.00 C ATOM 1361 O GLU A 84 75.371 8.741 -2.005 1.00 0.00 O ATOM 1362 CB GLU A 84 72.877 8.277 -3.470 1.00 0.00 C ATOM 1363 CG GLU A 84 72.218 7.769 -4.751 1.00 0.00 C ATOM 1364 CD GLU A 84 71.202 8.804 -5.238 1.00 0.00 C ATOM 1365 OE1 GLU A 84 71.061 9.823 -4.579 1.00 0.00 O ATOM 1366 OE2 GLU A 84 70.577 8.556 -6.253 1.00 0.00 O ATOM 0 H GLU A 84 72.592 6.251 -1.417 1.00 0.00 H new ATOM 0 HA GLU A 84 74.470 6.800 -3.677 1.00 0.00 H new ATOM 0 HB2 GLU A 84 72.116 8.536 -2.734 1.00 0.00 H new ATOM 0 HB3 GLU A 84 73.445 9.185 -3.674 1.00 0.00 H new ATOM 0 HG2 GLU A 84 72.973 7.594 -5.518 1.00 0.00 H new ATOM 0 HG3 GLU A 84 71.724 6.815 -4.566 1.00 0.00 H new ATOM 1373 N GLU A 85 74.666 7.169 -0.653 1.00 0.00 N ATOM 1374 CA GLU A 85 75.509 7.689 0.450 1.00 0.00 C ATOM 1375 C GLU A 85 76.147 6.525 1.194 1.00 0.00 C ATOM 1376 O GLU A 85 75.479 5.758 1.857 1.00 0.00 O ATOM 1377 CB GLU A 85 74.548 8.439 1.374 1.00 0.00 C ATOM 1378 CG GLU A 85 73.941 9.646 0.652 1.00 0.00 C ATOM 1379 CD GLU A 85 72.917 10.320 1.570 1.00 0.00 C ATOM 1380 OE1 GLU A 85 71.882 9.723 1.810 1.00 0.00 O ATOM 1381 OE2 GLU A 85 73.187 11.422 2.019 1.00 0.00 O ATOM 0 H GLU A 85 74.110 6.344 -0.427 1.00 0.00 H new ATOM 0 HA GLU A 85 76.311 8.334 0.090 1.00 0.00 H new ATOM 0 HB2 GLU A 85 73.754 7.769 1.704 1.00 0.00 H new ATOM 0 HB3 GLU A 85 75.078 8.771 2.267 1.00 0.00 H new ATOM 0 HG2 GLU A 85 74.724 10.354 0.380 1.00 0.00 H new ATOM 0 HG3 GLU A 85 73.463 9.328 -0.274 1.00 0.00 H new ATOM 1388 N ASP A 86 77.432 6.385 1.091 1.00 0.00 N ATOM 1389 CA ASP A 86 78.110 5.264 1.792 1.00 0.00 C ATOM 1390 C ASP A 86 79.479 5.736 2.301 1.00 0.00 C ATOM 1391 O ASP A 86 80.080 6.627 1.735 1.00 0.00 O ATOM 1392 CB ASP A 86 78.253 4.180 0.727 1.00 0.00 C ATOM 1393 CG ASP A 86 78.523 2.839 1.406 1.00 0.00 C ATOM 1394 OD1 ASP A 86 78.680 2.834 2.615 1.00 0.00 O ATOM 1395 OD2 ASP A 86 78.547 1.838 0.711 1.00 0.00 O ATOM 0 H ASP A 86 78.045 6.997 0.552 1.00 0.00 H new ATOM 0 HA ASP A 86 77.561 4.899 2.660 1.00 0.00 H new ATOM 0 HB2 ASP A 86 77.345 4.121 0.127 1.00 0.00 H new ATOM 0 HB3 ASP A 86 79.068 4.427 0.047 1.00 0.00 H new ATOM 1400 N VAL A 87 79.974 5.166 3.369 1.00 0.00 N ATOM 1401 CA VAL A 87 81.299 5.624 3.891 1.00 0.00 C ATOM 1402 C VAL A 87 82.139 4.467 4.444 1.00 0.00 C ATOM 1403 O VAL A 87 81.637 3.585 5.111 1.00 0.00 O ATOM 1404 CB VAL A 87 80.964 6.575 5.040 1.00 0.00 C ATOM 1405 CG1 VAL A 87 80.251 5.795 6.157 1.00 0.00 C ATOM 1406 CG2 VAL A 87 82.270 7.162 5.578 1.00 0.00 C ATOM 0 H VAL A 87 79.528 4.415 3.896 1.00 0.00 H new ATOM 0 HA VAL A 87 81.882 6.083 3.092 1.00 0.00 H new ATOM 0 HB VAL A 87 80.311 7.374 4.690 1.00 0.00 H new ATOM 0 HG11 VAL A 87 80.011 6.472 6.977 1.00 0.00 H new ATOM 0 HG12 VAL A 87 79.332 5.358 5.766 1.00 0.00 H new ATOM 0 HG13 VAL A 87 80.904 5.001 6.520 1.00 0.00 H new ATOM 0 HG21 VAL A 87 82.051 7.844 6.400 1.00 0.00 H new ATOM 0 HG22 VAL A 87 82.911 6.356 5.936 1.00 0.00 H new ATOM 0 HG23 VAL A 87 82.780 7.705 4.782 1.00 0.00 H new ATOM 1416 N ILE A 88 83.427 4.501 4.222 1.00 0.00 N ATOM 1417 CA ILE A 88 84.313 3.447 4.797 1.00 0.00 C ATOM 1418 C ILE A 88 85.649 4.070 5.187 1.00 0.00 C ATOM 1419 O ILE A 88 86.247 4.793 4.422 1.00 0.00 O ATOM 1420 CB ILE A 88 84.547 2.401 3.713 1.00 0.00 C ATOM 1421 CG1 ILE A 88 83.231 1.762 3.303 1.00 0.00 C ATOM 1422 CG2 ILE A 88 85.452 1.304 4.285 1.00 0.00 C ATOM 1423 CD1 ILE A 88 82.512 2.649 2.287 1.00 0.00 C ATOM 0 H ILE A 88 83.903 5.213 3.668 1.00 0.00 H new ATOM 0 HA ILE A 88 83.856 2.997 5.679 1.00 0.00 H new ATOM 0 HB ILE A 88 85.004 2.880 2.847 1.00 0.00 H new ATOM 0 HG12 ILE A 88 83.414 0.777 2.873 1.00 0.00 H new ATOM 0 HG13 ILE A 88 82.600 1.615 4.180 1.00 0.00 H new ATOM 0 HG21 ILE A 88 85.631 0.546 3.523 1.00 0.00 H new ATOM 0 HG22 ILE A 88 86.402 1.740 4.593 1.00 0.00 H new ATOM 0 HG23 ILE A 88 84.967 0.845 5.147 1.00 0.00 H new ATOM 0 HD11 ILE A 88 81.570 2.183 1.999 1.00 0.00 H new ATOM 0 HD12 ILE A 88 82.313 3.624 2.732 1.00 0.00 H new ATOM 0 HD13 ILE A 88 83.140 2.774 1.405 1.00 0.00 H new ATOM 1435 N GLU A 89 86.138 3.780 6.349 1.00 0.00 N ATOM 1436 CA GLU A 89 87.452 4.349 6.752 1.00 0.00 C ATOM 1437 C GLU A 89 88.506 3.248 6.719 1.00 0.00 C ATOM 1438 O GLU A 89 88.377 2.235 7.359 1.00 0.00 O ATOM 1439 CB GLU A 89 87.257 4.856 8.176 1.00 0.00 C ATOM 1440 CG GLU A 89 86.374 6.099 8.172 1.00 0.00 C ATOM 1441 CD GLU A 89 86.332 6.677 9.585 1.00 0.00 C ATOM 1442 OE1 GLU A 89 86.948 6.088 10.457 1.00 0.00 O ATOM 1443 OE2 GLU A 89 85.688 7.694 9.771 1.00 0.00 O ATOM 0 H GLU A 89 85.691 3.176 7.039 1.00 0.00 H new ATOM 0 HA GLU A 89 87.783 5.148 6.088 1.00 0.00 H new ATOM 0 HB2 GLU A 89 86.801 4.078 8.788 1.00 0.00 H new ATOM 0 HB3 GLU A 89 88.223 5.088 8.623 1.00 0.00 H new ATOM 0 HG2 GLU A 89 86.766 6.838 7.473 1.00 0.00 H new ATOM 0 HG3 GLU A 89 85.368 5.846 7.837 1.00 0.00 H new ATOM 1450 N VAL A 90 89.547 3.413 5.971 1.00 0.00 N ATOM 1451 CA VAL A 90 90.559 2.320 5.936 1.00 0.00 C ATOM 1452 C VAL A 90 91.830 2.692 6.667 1.00 0.00 C ATOM 1453 O VAL A 90 92.369 3.771 6.526 1.00 0.00 O ATOM 1454 CB VAL A 90 90.882 2.018 4.475 1.00 0.00 C ATOM 1455 CG1 VAL A 90 90.101 0.798 4.045 1.00 0.00 C ATOM 1456 CG2 VAL A 90 90.500 3.166 3.567 1.00 0.00 C ATOM 0 H VAL A 90 89.746 4.230 5.394 1.00 0.00 H new ATOM 0 HA VAL A 90 90.143 1.447 6.439 1.00 0.00 H new ATOM 0 HB VAL A 90 91.957 1.854 4.396 1.00 0.00 H new ATOM 0 HG11 VAL A 90 90.324 0.572 3.002 1.00 0.00 H new ATOM 0 HG12 VAL A 90 90.381 -0.051 4.668 1.00 0.00 H new ATOM 0 HG13 VAL A 90 89.034 0.992 4.154 1.00 0.00 H new ATOM 0 HG21 VAL A 90 90.746 2.912 2.536 1.00 0.00 H new ATOM 0 HG22 VAL A 90 89.429 3.354 3.649 1.00 0.00 H new ATOM 0 HG23 VAL A 90 91.049 4.061 3.861 1.00 0.00 H new ATOM 1466 N TYR A 91 92.325 1.773 7.429 1.00 0.00 N ATOM 1467 CA TYR A 91 93.582 2.016 8.160 1.00 0.00 C ATOM 1468 C TYR A 91 94.711 1.361 7.377 1.00 0.00 C ATOM 1469 O TYR A 91 94.885 0.159 7.394 1.00 0.00 O ATOM 1470 CB TYR A 91 93.361 1.371 9.533 1.00 0.00 C ATOM 1471 CG TYR A 91 92.228 2.095 10.230 1.00 0.00 C ATOM 1472 CD1 TYR A 91 92.468 3.317 10.871 1.00 0.00 C ATOM 1473 CD2 TYR A 91 90.935 1.554 10.221 1.00 0.00 C ATOM 1474 CE1 TYR A 91 91.421 3.996 11.504 1.00 0.00 C ATOM 1475 CE2 TYR A 91 89.886 2.236 10.853 1.00 0.00 C ATOM 1476 CZ TYR A 91 90.130 3.457 11.493 1.00 0.00 C ATOM 1477 OH TYR A 91 89.097 4.126 12.112 1.00 0.00 O ATOM 0 H TYR A 91 91.908 0.854 7.578 1.00 0.00 H new ATOM 0 HA TYR A 91 93.846 3.067 8.279 1.00 0.00 H new ATOM 0 HB2 TYR A 91 93.122 0.314 9.420 1.00 0.00 H new ATOM 0 HB3 TYR A 91 94.271 1.430 10.130 1.00 0.00 H new ATOM 0 HD1 TYR A 91 93.463 3.736 10.877 1.00 0.00 H new ATOM 0 HD2 TYR A 91 90.747 0.612 9.727 1.00 0.00 H new ATOM 0 HE1 TYR A 91 91.609 4.936 12.001 1.00 0.00 H new ATOM 0 HE2 TYR A 91 88.890 1.820 10.846 1.00 0.00 H new ATOM 0 HH TYR A 91 88.595 4.640 11.446 1.00 0.00 H new ATOM 1487 N GLN A 92 95.457 2.147 6.660 1.00 0.00 N ATOM 1488 CA GLN A 92 96.555 1.576 5.842 1.00 0.00 C ATOM 1489 C GLN A 92 97.862 1.578 6.634 1.00 0.00 C ATOM 1490 O GLN A 92 98.115 2.456 7.437 1.00 0.00 O ATOM 1491 CB GLN A 92 96.642 2.478 4.611 1.00 0.00 C ATOM 1492 CG GLN A 92 95.348 2.365 3.804 1.00 0.00 C ATOM 1493 CD GLN A 92 95.298 3.461 2.737 1.00 0.00 C ATOM 1494 OE1 GLN A 92 96.318 3.863 2.210 1.00 0.00 O ATOM 1495 NE2 GLN A 92 94.144 3.962 2.388 1.00 0.00 N ATOM 0 H GLN A 92 95.354 3.160 6.605 1.00 0.00 H new ATOM 0 HA GLN A 92 96.372 0.539 5.561 1.00 0.00 H new ATOM 0 HB2 GLN A 92 96.804 3.512 4.915 1.00 0.00 H new ATOM 0 HB3 GLN A 92 97.494 2.190 3.995 1.00 0.00 H new ATOM 0 HG2 GLN A 92 95.289 1.384 3.332 1.00 0.00 H new ATOM 0 HG3 GLN A 92 94.487 2.452 4.467 1.00 0.00 H new ATOM 0 HE21 GLN A 92 93.288 3.626 2.829 1.00 0.00 H new ATOM 0 HE22 GLN A 92 94.099 4.689 1.674 1.00 0.00 H new