USER MOD reduce.3.24.130724 H: found=0, std=0, add=585, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 587 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 Single : A 23 LYS NZ :NH3+ -124:sc= 0.00706 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -2.56 K(o=-2.6,f=-6!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 115:sc= 1.28 USER MOD Single : A 35 HIS : no HD1:sc= -1.81! C(o=-1.8!,f=-7.8!) USER MOD Single : A 39 LYS NZ :NH3+ -121:sc= -0.232 (180deg=-1.7!) USER MOD Single : A 40 MET CE :methyl -149:sc= -0.679 (180deg=-1.71!) USER MOD Single : A 41 THR OG1 : rot 34:sc= 0.441 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -0.174 X(o=-0.17,f=0.024) USER MOD Single : A 45 LYS NZ :NH3+ 176:sc= 1.26 (180deg=1.1) USER MOD Single : A 46 LYS NZ :NH3+ -168:sc= -0.0149 (180deg=-0.185) USER MOD Single : A 48 LYS NZ :NH3+ -145:sc= -2.11! (180deg=-4.42!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 135:sc= 0.00256 USER MOD Single : A 52 CYS SG : rot 64:sc= 1.15 USER MOD Single : A 53 GLN : amide:sc= -0.0924 X(o=-0.092,f=-0.0082) USER MOD Single : A 55 GLN : amide:sc= -0.885 K(o=-0.89,f=-6.1!) USER MOD Single : A 59 MET CE :methyl -150:sc= -6.44! (180deg=-11.2!) USER MOD Single : A 60 ASN :FLIP amide:sc= -0.271 F(o=-3.3!,f=-0.27) USER MOD Single : A 61 SER OG : rot 180:sc= -0.16 USER MOD Single : A 69 GLN :FLIP amide:sc= -0.0248 F(o=-1.1,f=-0.025) USER MOD Single : A 74 ASN : amide:sc= -0.157 K(o=-0.16,f=-3.6!) USER MOD Single : A 75 HIS : no HE2:sc= 0.184 K(o=0.18,f=-1.2) USER MOD Single : A 76 THR OG1 : rot -110:sc= -1.12 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl 150:sc= -2.39 (180deg=-5.57!) USER MOD Single : A 91 TYR OH : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= -2.08! X(o=-2.1!,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 311 N ILE A 22 -7.565 7.195 9.483 1.00 0.00 N ATOM 312 CA ILE A 22 -8.605 6.677 8.617 1.00 0.00 C ATOM 313 C ILE A 22 -8.243 5.292 8.079 1.00 0.00 C ATOM 314 O ILE A 22 -7.069 4.923 8.009 1.00 0.00 O ATOM 315 CB ILE A 22 -8.915 7.656 7.447 1.00 0.00 C ATOM 316 CG1 ILE A 22 -7.635 8.116 6.732 1.00 0.00 C ATOM 317 CG2 ILE A 22 -9.709 8.858 7.944 1.00 0.00 C ATOM 318 CD1 ILE A 22 -7.209 7.215 5.594 1.00 0.00 C ATOM 0 HA ILE A 22 -9.507 6.581 9.221 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.520 7.112 6.722 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.789 9.124 6.346 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.825 8.173 7.459 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.914 9.529 7.110 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -10.650 8.519 8.377 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -9.131 9.388 8.702 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.299 7.607 5.141 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.021 6.211 5.975 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.000 7.177 4.845 1.00 0.00 H new ATOM 330 N LYS A 23 -9.252 4.525 7.706 1.00 0.00 N ATOM 331 CA LYS A 23 -9.046 3.174 7.200 1.00 0.00 C ATOM 332 C LYS A 23 -9.143 3.150 5.690 1.00 0.00 C ATOM 333 O LYS A 23 -9.805 3.986 5.099 1.00 0.00 O ATOM 334 CB LYS A 23 -10.100 2.224 7.780 1.00 0.00 C ATOM 335 CG LYS A 23 -11.518 2.552 7.335 1.00 0.00 C ATOM 336 CD LYS A 23 -12.500 1.469 7.734 1.00 0.00 C ATOM 337 CE LYS A 23 -13.894 1.781 7.214 1.00 0.00 C ATOM 338 NZ LYS A 23 -14.861 0.710 7.539 1.00 0.00 N ATOM 0 H LYS A 23 -10.229 4.815 7.743 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.051 2.849 7.503 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.861 1.203 7.483 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.051 2.259 8.868 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.826 3.501 7.774 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.538 2.680 6.253 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.168 0.508 7.341 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.525 1.377 8.820 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.238 2.722 7.643 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.855 1.918 6.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.307 0.368 6.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.365 -0.076 8.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.592 1.084 8.177 1.00 0.00 H new ATOM 352 N LEU A 24 -8.470 2.202 5.065 1.00 0.00 N ATOM 353 CA LEU A 24 -8.549 2.021 3.628 1.00 0.00 C ATOM 354 C LEU A 24 -8.452 0.539 3.286 1.00 0.00 C ATOM 355 O LEU A 24 -8.311 -0.315 4.179 1.00 0.00 O ATOM 356 CB LEU A 24 -7.447 2.794 2.897 1.00 0.00 C ATOM 357 CG LEU A 24 -7.186 4.210 3.383 1.00 0.00 C ATOM 358 CD1 LEU A 24 -5.938 4.255 4.241 1.00 0.00 C ATOM 359 CD2 LEU A 24 -7.070 5.153 2.214 1.00 0.00 C ATOM 0 H LEU A 24 -7.856 1.538 5.537 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.510 2.414 3.296 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.519 2.227 2.978 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.703 2.837 1.838 1.00 0.00 H new ATOM 0 HG LEU A 24 -8.029 4.529 3.996 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.766 5.277 4.580 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.067 3.603 5.105 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.082 3.918 3.656 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.883 6.163 2.579 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.245 4.840 1.574 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.998 5.139 1.642 1.00 0.00 H new ATOM 371 N LYS A 25 -8.502 0.232 2.005 1.00 0.00 N ATOM 372 CA LYS A 25 -8.459 -1.135 1.528 1.00 0.00 C ATOM 373 C LYS A 25 -7.664 -1.204 0.245 1.00 0.00 C ATOM 374 O LYS A 25 -7.750 -0.320 -0.596 1.00 0.00 O ATOM 375 CB LYS A 25 -9.874 -1.657 1.281 1.00 0.00 C ATOM 376 CG LYS A 25 -9.922 -3.062 0.683 1.00 0.00 C ATOM 377 CD LYS A 25 -10.619 -3.086 -0.667 1.00 0.00 C ATOM 378 CE LYS A 25 -12.052 -2.605 -0.553 1.00 0.00 C ATOM 379 NZ LYS A 25 -12.827 -2.839 -1.802 1.00 0.00 N ATOM 0 H LYS A 25 -8.574 0.928 1.262 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.981 -1.755 2.287 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.421 -1.656 2.224 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.392 -0.970 0.611 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.907 -3.443 0.573 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.441 -3.730 1.370 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.076 -2.455 -1.371 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.604 -4.099 -1.069 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.540 -3.117 0.276 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.058 -1.541 -0.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.800 -2.494 -1.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.378 -2.330 -2.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.845 -3.857 -2.014 1.00 0.00 H new ATOM 393 N VAL A 26 -6.886 -2.244 0.084 1.00 0.00 N ATOM 394 CA VAL A 26 -6.097 -2.402 -1.127 1.00 0.00 C ATOM 395 C VAL A 26 -6.189 -3.829 -1.621 1.00 0.00 C ATOM 396 O VAL A 26 -6.187 -4.774 -0.826 1.00 0.00 O ATOM 397 CB VAL A 26 -4.599 -1.996 -0.933 1.00 0.00 C ATOM 398 CG1 VAL A 26 -4.479 -0.712 -0.138 1.00 0.00 C ATOM 399 CG2 VAL A 26 -3.806 -3.094 -0.270 1.00 0.00 C ATOM 0 H VAL A 26 -6.777 -2.994 0.767 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.515 -1.724 -1.871 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.182 -1.830 -1.926 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.426 -0.455 -0.019 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.992 0.092 -0.666 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.932 -0.848 0.844 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.770 -2.775 -0.152 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.233 -3.310 0.709 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.841 -3.992 -0.887 1.00 0.00 H new ATOM 409 N ILE A 27 -6.315 -3.993 -2.922 1.00 0.00 N ATOM 410 CA ILE A 27 -6.421 -5.304 -3.528 1.00 0.00 C ATOM 411 C ILE A 27 -5.299 -5.504 -4.529 1.00 0.00 C ATOM 412 O ILE A 27 -4.926 -4.581 -5.256 1.00 0.00 O ATOM 413 CB ILE A 27 -7.777 -5.460 -4.253 1.00 0.00 C ATOM 414 CG1 ILE A 27 -8.922 -5.178 -3.286 1.00 0.00 C ATOM 415 CG2 ILE A 27 -7.918 -6.860 -4.845 1.00 0.00 C ATOM 416 CD1 ILE A 27 -10.226 -4.844 -3.967 1.00 0.00 C ATOM 0 H ILE A 27 -6.347 -3.222 -3.589 1.00 0.00 H new ATOM 0 HA ILE A 27 -6.349 -6.052 -2.738 1.00 0.00 H new ATOM 0 HB ILE A 27 -7.816 -4.739 -5.070 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -9.069 -6.049 -2.648 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -8.640 -4.350 -2.635 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -8.880 -6.946 -5.350 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.115 -7.035 -5.561 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.860 -7.600 -4.047 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.992 -4.656 -3.214 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -10.097 -3.954 -4.583 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.533 -5.680 -4.596 1.00 0.00 H new ATOM 428 N GLY A 28 -4.755 -6.696 -4.567 1.00 0.00 N ATOM 429 CA GLY A 28 -3.695 -6.977 -5.495 1.00 0.00 C ATOM 430 C GLY A 28 -4.031 -8.116 -6.412 1.00 0.00 C ATOM 431 O GLY A 28 -5.050 -8.787 -6.237 1.00 0.00 O ATOM 0 H GLY A 28 -5.027 -7.478 -3.971 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.487 -6.086 -6.087 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.785 -7.213 -4.944 1.00 0.00 H new ATOM 435 N GLN A 29 -3.165 -8.365 -7.386 1.00 0.00 N ATOM 436 CA GLN A 29 -3.363 -9.441 -8.365 1.00 0.00 C ATOM 437 C GLN A 29 -3.318 -10.823 -7.711 1.00 0.00 C ATOM 438 O GLN A 29 -3.511 -11.841 -8.364 1.00 0.00 O ATOM 439 CB GLN A 29 -2.316 -9.355 -9.485 1.00 0.00 C ATOM 440 CG GLN A 29 -0.903 -9.809 -9.101 1.00 0.00 C ATOM 441 CD GLN A 29 -0.276 -8.988 -7.983 1.00 0.00 C ATOM 442 OE1 GLN A 29 0.296 -7.941 -8.219 1.00 0.00 O ATOM 443 NE2 GLN A 29 -0.350 -9.489 -6.769 1.00 0.00 N ATOM 0 H GLN A 29 -2.306 -7.832 -7.525 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.356 -9.306 -8.793 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.657 -9.959 -10.325 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.266 -8.323 -9.834 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -0.938 -10.855 -8.795 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.263 -9.756 -9.981 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -0.839 -10.370 -6.610 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.081 -8.996 -5.987 1.00 0.00 H new ATOM 452 N ASP A 30 -3.064 -10.847 -6.415 1.00 0.00 N ATOM 453 CA ASP A 30 -3.015 -12.084 -5.650 1.00 0.00 C ATOM 454 C ASP A 30 -4.435 -12.494 -5.243 1.00 0.00 C ATOM 455 O ASP A 30 -4.646 -13.519 -4.601 1.00 0.00 O ATOM 456 CB ASP A 30 -2.135 -11.872 -4.404 1.00 0.00 C ATOM 457 CG ASP A 30 -1.958 -13.124 -3.568 1.00 0.00 C ATOM 458 OD1 ASP A 30 -1.207 -14.018 -3.985 1.00 0.00 O ATOM 459 OD2 ASP A 30 -2.564 -13.206 -2.480 1.00 0.00 O ATOM 0 H ASP A 30 -2.885 -10.009 -5.861 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.585 -12.881 -6.257 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.155 -11.513 -4.718 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.577 -11.091 -3.785 1.00 0.00 H new ATOM 464 N SER A 31 -5.417 -11.661 -5.639 1.00 0.00 N ATOM 465 CA SER A 31 -6.832 -11.866 -5.307 1.00 0.00 C ATOM 466 C SER A 31 -7.052 -11.694 -3.812 1.00 0.00 C ATOM 467 O SER A 31 -8.086 -12.073 -3.257 1.00 0.00 O ATOM 468 CB SER A 31 -7.320 -13.241 -5.781 1.00 0.00 C ATOM 469 OG SER A 31 -7.126 -13.392 -7.184 1.00 0.00 O ATOM 0 H SER A 31 -5.246 -10.826 -6.199 1.00 0.00 H new ATOM 0 HA SER A 31 -7.419 -11.112 -5.832 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.782 -14.026 -5.249 1.00 0.00 H new ATOM 0 HB3 SER A 31 -8.377 -13.359 -5.541 1.00 0.00 H new ATOM 0 HG SER A 31 -7.442 -14.276 -7.465 1.00 0.00 H new ATOM 475 N SER A 32 -6.072 -11.104 -3.163 1.00 0.00 N ATOM 476 CA SER A 32 -6.134 -10.848 -1.759 1.00 0.00 C ATOM 477 C SER A 32 -6.233 -9.360 -1.521 1.00 0.00 C ATOM 478 O SER A 32 -6.001 -8.554 -2.434 1.00 0.00 O ATOM 479 CB SER A 32 -4.905 -11.428 -1.066 1.00 0.00 C ATOM 480 OG SER A 32 -4.845 -12.836 -1.236 1.00 0.00 O ATOM 0 H SER A 32 -5.209 -10.790 -3.606 1.00 0.00 H new ATOM 0 HA SER A 32 -7.018 -11.329 -1.340 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.003 -10.970 -1.472 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.934 -11.187 -0.003 1.00 0.00 H new ATOM 0 HG SER A 32 -4.056 -13.068 -1.770 1.00 0.00 H new ATOM 486 N GLU A 33 -6.560 -8.985 -0.311 1.00 0.00 N ATOM 487 CA GLU A 33 -6.720 -7.602 0.032 1.00 0.00 C ATOM 488 C GLU A 33 -6.490 -7.403 1.508 1.00 0.00 C ATOM 489 O GLU A 33 -6.497 -8.357 2.285 1.00 0.00 O ATOM 490 CB GLU A 33 -8.110 -7.102 -0.357 1.00 0.00 C ATOM 491 CG GLU A 33 -9.245 -7.722 0.431 1.00 0.00 C ATOM 492 CD GLU A 33 -10.580 -7.134 0.062 1.00 0.00 C ATOM 493 OE1 GLU A 33 -11.175 -7.581 -0.940 1.00 0.00 O ATOM 494 OE2 GLU A 33 -11.042 -6.219 0.767 1.00 0.00 O ATOM 0 H GLU A 33 -6.722 -9.632 0.461 1.00 0.00 H new ATOM 0 HA GLU A 33 -5.981 -7.024 -0.523 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.143 -6.020 -0.226 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.270 -7.300 -1.417 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.262 -8.798 0.255 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -9.068 -7.576 1.497 1.00 0.00 H new ATOM 501 N ILE A 34 -6.288 -6.175 1.902 1.00 0.00 N ATOM 502 CA ILE A 34 -6.059 -5.866 3.286 1.00 0.00 C ATOM 503 C ILE A 34 -6.737 -4.561 3.669 1.00 0.00 C ATOM 504 O ILE A 34 -6.804 -3.613 2.867 1.00 0.00 O ATOM 505 CB ILE A 34 -4.550 -5.807 3.621 1.00 0.00 C ATOM 506 CG1 ILE A 34 -4.348 -5.610 5.114 1.00 0.00 C ATOM 507 CG2 ILE A 34 -3.866 -4.702 2.844 1.00 0.00 C ATOM 508 CD1 ILE A 34 -2.954 -5.901 5.575 1.00 0.00 C ATOM 0 H ILE A 34 -6.278 -5.368 1.279 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.497 -6.674 3.872 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.099 -6.755 3.329 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.600 -4.582 5.373 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.042 -6.254 5.654 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.806 -4.681 3.097 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.980 -4.884 1.775 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.319 -3.744 3.099 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.885 -5.739 6.651 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.704 -6.937 5.348 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.256 -5.239 5.063 1.00 0.00 H new ATOM 520 N HIS A 35 -7.288 -4.526 4.868 1.00 0.00 N ATOM 521 CA HIS A 35 -7.922 -3.333 5.399 1.00 0.00 C ATOM 522 C HIS A 35 -7.072 -2.825 6.540 1.00 0.00 C ATOM 523 O HIS A 35 -6.743 -3.576 7.459 1.00 0.00 O ATOM 524 CB HIS A 35 -9.347 -3.636 5.913 1.00 0.00 C ATOM 525 CG HIS A 35 -10.247 -4.309 4.908 1.00 0.00 C ATOM 526 ND1 HIS A 35 -11.449 -4.897 5.237 1.00 0.00 N ATOM 527 CD2 HIS A 35 -10.110 -4.478 3.579 1.00 0.00 C ATOM 528 CE1 HIS A 35 -12.004 -5.395 4.148 1.00 0.00 C ATOM 529 NE2 HIS A 35 -11.211 -5.153 3.130 1.00 0.00 N ATOM 0 H HIS A 35 -7.309 -5.325 5.502 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.006 -2.587 4.609 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.273 -4.270 6.797 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.811 -2.702 6.229 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.280 -4.141 2.976 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.950 -5.914 4.102 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -11.387 -5.424 2.163 1.00 0.00 H new ATOM 538 N PHE A 36 -6.701 -1.574 6.500 1.00 0.00 N ATOM 539 CA PHE A 36 -5.824 -1.030 7.524 1.00 0.00 C ATOM 540 C PHE A 36 -6.267 0.340 7.974 1.00 0.00 C ATOM 541 O PHE A 36 -6.834 1.114 7.200 1.00 0.00 O ATOM 542 CB PHE A 36 -4.367 -0.982 7.025 1.00 0.00 C ATOM 543 CG PHE A 36 -4.225 -0.496 5.620 1.00 0.00 C ATOM 544 CD1 PHE A 36 -4.266 0.853 5.327 1.00 0.00 C ATOM 545 CD2 PHE A 36 -4.059 -1.396 4.587 1.00 0.00 C ATOM 546 CE1 PHE A 36 -4.143 1.292 4.031 1.00 0.00 C ATOM 547 CE2 PHE A 36 -3.938 -0.963 3.291 1.00 0.00 C ATOM 548 CZ PHE A 36 -3.981 0.385 3.012 1.00 0.00 C ATOM 0 H PHE A 36 -6.985 -0.910 5.780 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.881 -1.696 8.385 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.789 -0.334 7.684 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.935 -1.980 7.100 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.396 1.570 6.124 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.024 -2.454 4.802 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.174 2.349 3.813 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.809 -1.677 2.491 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.887 0.729 1.993 1.00 0.00 H new ATOM 584 N VAL A 38 -4.764 3.628 9.165 1.00 0.00 N ATOM 585 CA VAL A 38 -3.542 4.398 9.267 1.00 0.00 C ATOM 586 C VAL A 38 -3.833 5.821 9.704 1.00 0.00 C ATOM 587 O VAL A 38 -4.962 6.161 10.048 1.00 0.00 O ATOM 588 CB VAL A 38 -2.758 4.418 7.929 1.00 0.00 C ATOM 589 CG1 VAL A 38 -2.304 3.018 7.554 1.00 0.00 C ATOM 590 CG2 VAL A 38 -3.602 5.026 6.815 1.00 0.00 C ATOM 0 HA VAL A 38 -2.923 3.909 10.019 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.874 5.041 8.063 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.756 3.053 6.612 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.656 2.624 8.337 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.174 2.371 7.443 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.031 5.029 5.886 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.508 4.435 6.682 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.871 6.049 7.079 1.00 0.00 H new ATOM 600 N LYS A 39 -2.821 6.658 9.674 1.00 0.00 N ATOM 601 CA LYS A 39 -2.973 8.038 10.063 1.00 0.00 C ATOM 602 C LYS A 39 -3.256 8.869 8.824 1.00 0.00 C ATOM 603 O LYS A 39 -2.902 8.468 7.712 1.00 0.00 O ATOM 604 CB LYS A 39 -1.704 8.541 10.768 1.00 0.00 C ATOM 605 CG LYS A 39 -1.848 9.933 11.366 1.00 0.00 C ATOM 606 CD LYS A 39 -0.547 10.451 11.979 1.00 0.00 C ATOM 607 CE LYS A 39 -0.162 9.711 13.260 1.00 0.00 C ATOM 608 NZ LYS A 39 0.600 8.462 12.997 1.00 0.00 N ATOM 0 H LYS A 39 -1.878 6.403 9.382 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.804 8.130 10.762 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.437 7.841 11.560 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -0.880 8.545 10.055 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.180 10.624 10.591 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.624 9.916 12.131 1.00 0.00 H new ATOM 0 HD2 LYS A 39 0.258 10.351 11.251 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -0.650 11.514 12.196 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.436 10.370 13.889 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -1.065 9.469 13.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.087 7.651 13.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.707 8.330 11.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.540 8.530 13.437 1.00 0.00 H new ATOM 622 N MET A 40 -3.906 10.017 9.002 1.00 0.00 N ATOM 623 CA MET A 40 -4.214 10.914 7.887 1.00 0.00 C ATOM 624 C MET A 40 -2.945 11.247 7.115 1.00 0.00 C ATOM 625 O MET A 40 -2.945 11.346 5.887 1.00 0.00 O ATOM 626 CB MET A 40 -4.873 12.194 8.407 1.00 0.00 C ATOM 627 CG MET A 40 -5.385 13.144 7.323 1.00 0.00 C ATOM 628 SD MET A 40 -6.771 12.472 6.369 1.00 0.00 S ATOM 629 CE MET A 40 -5.920 11.676 5.005 1.00 0.00 C ATOM 0 H MET A 40 -4.231 10.350 9.910 1.00 0.00 H new ATOM 0 HA MET A 40 -4.909 10.413 7.214 1.00 0.00 H new ATOM 0 HB2 MET A 40 -5.708 11.919 9.052 1.00 0.00 H new ATOM 0 HB3 MET A 40 -4.154 12.729 9.027 1.00 0.00 H new ATOM 0 HG2 MET A 40 -5.694 14.080 7.788 1.00 0.00 H new ATOM 0 HG3 MET A 40 -4.567 13.381 6.643 1.00 0.00 H new ATOM 0 HE1 MET A 40 -6.548 11.711 4.114 1.00 0.00 H new ATOM 0 HE2 MET A 40 -4.982 12.195 4.809 1.00 0.00 H new ATOM 0 HE3 MET A 40 -5.713 10.637 5.262 1.00 0.00 H new ATOM 639 N THR A 41 -1.854 11.409 7.831 1.00 0.00 N ATOM 640 CA THR A 41 -0.593 11.673 7.208 1.00 0.00 C ATOM 641 C THR A 41 0.439 10.634 7.656 1.00 0.00 C ATOM 642 O THR A 41 0.755 10.524 8.843 1.00 0.00 O ATOM 643 CB THR A 41 -0.120 13.090 7.574 1.00 0.00 C ATOM 644 OG1 THR A 41 -0.045 13.222 9.003 1.00 0.00 O ATOM 645 CG2 THR A 41 -1.107 14.119 7.036 1.00 0.00 C ATOM 0 H THR A 41 -1.824 11.361 8.849 1.00 0.00 H new ATOM 0 HA THR A 41 -0.705 11.608 6.126 1.00 0.00 H new ATOM 0 HB THR A 41 0.863 13.258 7.135 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.226 12.366 9.397 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.767 15.121 7.298 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.171 14.030 5.952 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.090 13.943 7.473 1.00 0.00 H new ATOM 653 N THR A 42 0.944 9.859 6.707 1.00 0.00 N ATOM 654 CA THR A 42 1.933 8.837 6.984 1.00 0.00 C ATOM 655 C THR A 42 2.418 8.229 5.659 1.00 0.00 C ATOM 656 O THR A 42 1.818 8.466 4.610 1.00 0.00 O ATOM 657 CB THR A 42 1.351 7.724 7.908 1.00 0.00 C ATOM 658 OG1 THR A 42 2.405 6.916 8.455 1.00 0.00 O ATOM 659 CG2 THR A 42 0.375 6.832 7.147 1.00 0.00 C ATOM 0 H THR A 42 0.677 9.924 5.725 1.00 0.00 H new ATOM 0 HA THR A 42 2.772 9.295 7.507 1.00 0.00 H new ATOM 0 HB THR A 42 0.817 8.219 8.719 1.00 0.00 H new ATOM 0 HG1 THR A 42 2.021 6.224 9.033 1.00 0.00 H new ATOM 0 HG21 THR A 42 -0.015 6.065 7.816 1.00 0.00 H new ATOM 0 HG22 THR A 42 -0.449 7.436 6.767 1.00 0.00 H new ATOM 0 HG23 THR A 42 0.891 6.357 6.313 1.00 0.00 H new ATOM 667 N HIS A 43 3.485 7.449 5.697 1.00 0.00 N ATOM 668 CA HIS A 43 3.987 6.803 4.491 1.00 0.00 C ATOM 669 C HIS A 43 3.282 5.476 4.274 1.00 0.00 C ATOM 670 O HIS A 43 3.184 4.655 5.185 1.00 0.00 O ATOM 671 CB HIS A 43 5.503 6.587 4.560 1.00 0.00 C ATOM 672 CG HIS A 43 6.314 7.845 4.430 1.00 0.00 C ATOM 673 ND1 HIS A 43 7.457 8.083 5.157 1.00 0.00 N ATOM 674 CD2 HIS A 43 6.152 8.927 3.631 1.00 0.00 C ATOM 675 CE1 HIS A 43 7.962 9.250 4.812 1.00 0.00 C ATOM 676 NE2 HIS A 43 7.189 9.782 3.887 1.00 0.00 N ATOM 0 H HIS A 43 4.019 7.247 6.542 1.00 0.00 H new ATOM 0 HA HIS A 43 3.779 7.463 3.649 1.00 0.00 H new ATOM 0 HB2 HIS A 43 5.747 6.108 5.508 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.796 5.896 3.769 1.00 0.00 H new ATOM 0 HD2 HIS A 43 5.352 9.085 2.923 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.858 9.695 5.219 1.00 0.00 H new ATOM 0 HE2 HIS A 43 7.339 10.684 3.435 1.00 0.00 H new ATOM 685 N LEU A 44 2.797 5.253 3.059 1.00 0.00 N ATOM 686 CA LEU A 44 2.065 4.025 2.721 1.00 0.00 C ATOM 687 C LEU A 44 2.936 2.763 2.826 1.00 0.00 C ATOM 688 O LEU A 44 2.435 1.638 2.753 1.00 0.00 O ATOM 689 CB LEU A 44 1.441 4.134 1.329 1.00 0.00 C ATOM 690 CG LEU A 44 0.441 5.282 1.143 1.00 0.00 C ATOM 691 CD1 LEU A 44 -0.254 5.175 -0.197 1.00 0.00 C ATOM 692 CD2 LEU A 44 -0.580 5.311 2.271 1.00 0.00 C ATOM 0 H LEU A 44 2.895 5.907 2.283 1.00 0.00 H new ATOM 0 HA LEU A 44 1.271 3.921 3.460 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.242 4.251 0.599 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.936 3.195 1.101 1.00 0.00 H new ATOM 0 HG LEU A 44 1.000 6.217 1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.959 5.999 -0.308 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.486 5.221 -0.996 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.791 4.228 -0.254 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.275 6.135 2.111 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.130 4.370 2.288 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -0.067 5.448 3.223 1.00 0.00 H new ATOM 704 N LYS A 45 4.237 2.942 2.998 1.00 0.00 N ATOM 705 CA LYS A 45 5.153 1.821 3.157 1.00 0.00 C ATOM 706 C LYS A 45 4.735 0.985 4.376 1.00 0.00 C ATOM 707 O LYS A 45 4.958 -0.227 4.435 1.00 0.00 O ATOM 708 CB LYS A 45 6.587 2.352 3.309 1.00 0.00 C ATOM 709 CG LYS A 45 7.681 1.297 3.173 1.00 0.00 C ATOM 710 CD LYS A 45 7.973 0.580 4.482 1.00 0.00 C ATOM 711 CE LYS A 45 8.467 1.540 5.554 1.00 0.00 C ATOM 712 NZ LYS A 45 8.850 0.831 6.799 1.00 0.00 N ATOM 0 H LYS A 45 4.685 3.858 3.031 1.00 0.00 H new ATOM 0 HA LYS A 45 5.117 1.179 2.277 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.754 3.126 2.560 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.681 2.828 4.285 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.383 0.566 2.422 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.594 1.771 2.812 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.070 0.079 4.831 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.722 -0.193 4.313 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.324 2.097 5.175 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.687 2.268 5.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.244 1.512 7.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.011 0.376 7.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.564 0.107 6.581 1.00 0.00 H new ATOM 726 N LYS A 46 4.096 1.648 5.332 1.00 0.00 N ATOM 727 CA LYS A 46 3.590 1.018 6.522 1.00 0.00 C ATOM 728 C LYS A 46 2.626 -0.110 6.163 1.00 0.00 C ATOM 729 O LYS A 46 2.789 -1.260 6.598 1.00 0.00 O ATOM 730 CB LYS A 46 2.883 2.089 7.365 1.00 0.00 C ATOM 731 CG LYS A 46 2.237 1.588 8.637 1.00 0.00 C ATOM 732 CD LYS A 46 0.822 1.081 8.413 1.00 0.00 C ATOM 733 CE LYS A 46 0.116 0.834 9.731 1.00 0.00 C ATOM 734 NZ LYS A 46 0.917 -0.022 10.647 1.00 0.00 N ATOM 0 H LYS A 46 3.918 2.651 5.292 1.00 0.00 H new ATOM 0 HA LYS A 46 4.410 0.579 7.091 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.608 2.860 7.625 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.118 2.564 6.751 1.00 0.00 H new ATOM 0 HG2 LYS A 46 2.844 0.786 9.057 1.00 0.00 H new ATOM 0 HG3 LYS A 46 2.219 2.393 9.372 1.00 0.00 H new ATOM 0 HD2 LYS A 46 0.260 1.808 7.827 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.850 0.158 7.834 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.089 1.789 10.216 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.847 0.359 9.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.322 -0.331 11.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 1.264 -0.855 10.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.726 0.521 11.011 1.00 0.00 H new ATOM 748 N LEU A 47 1.624 0.222 5.366 1.00 0.00 N ATOM 749 CA LEU A 47 0.616 -0.740 4.958 1.00 0.00 C ATOM 750 C LEU A 47 1.232 -1.850 4.121 1.00 0.00 C ATOM 751 O LEU A 47 0.760 -2.984 4.143 1.00 0.00 O ATOM 752 CB LEU A 47 -0.522 -0.054 4.197 1.00 0.00 C ATOM 753 CG LEU A 47 -0.218 0.379 2.763 1.00 0.00 C ATOM 754 CD1 LEU A 47 -0.614 -0.698 1.763 1.00 0.00 C ATOM 755 CD2 LEU A 47 -0.906 1.678 2.450 1.00 0.00 C ATOM 0 H LEU A 47 1.487 1.159 4.986 1.00 0.00 H new ATOM 0 HA LEU A 47 0.197 -1.188 5.859 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.375 -0.732 4.175 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.828 0.826 4.762 1.00 0.00 H new ATOM 0 HG LEU A 47 0.858 0.528 2.677 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.385 -0.359 0.753 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.059 -1.612 1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.683 -0.896 1.845 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.679 1.972 1.425 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.983 1.555 2.562 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.555 2.450 3.135 1.00 0.00 H new ATOM 767 N LYS A 48 2.295 -1.525 3.369 1.00 0.00 N ATOM 768 CA LYS A 48 2.994 -2.538 2.575 1.00 0.00 C ATOM 769 C LYS A 48 3.458 -3.659 3.469 1.00 0.00 C ATOM 770 O LYS A 48 3.231 -4.838 3.187 1.00 0.00 O ATOM 771 CB LYS A 48 4.203 -1.955 1.858 1.00 0.00 C ATOM 772 CG LYS A 48 3.955 -1.533 0.430 1.00 0.00 C ATOM 773 CD LYS A 48 3.165 -0.250 0.335 1.00 0.00 C ATOM 774 CE LYS A 48 3.239 0.314 -1.069 1.00 0.00 C ATOM 775 NZ LYS A 48 4.579 0.074 -1.688 1.00 0.00 N ATOM 0 H LYS A 48 2.682 -0.584 3.296 1.00 0.00 H new ATOM 0 HA LYS A 48 2.292 -2.910 1.829 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.558 -1.091 2.420 1.00 0.00 H new ATOM 0 HB3 LYS A 48 5.004 -2.694 1.869 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.910 -1.406 -0.079 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.419 -2.326 -0.092 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.125 -0.435 0.605 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.554 0.478 1.047 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.465 -0.142 -1.686 1.00 0.00 H new ATOM 0 HE3 LYS A 48 3.036 1.385 -1.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.831 0.881 -2.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.293 -0.033 -0.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.546 -0.793 -2.262 1.00 0.00 H new ATOM 789 N GLU A 49 4.126 -3.294 4.553 1.00 0.00 N ATOM 790 CA GLU A 49 4.594 -4.262 5.524 1.00 0.00 C ATOM 791 C GLU A 49 3.446 -5.082 6.044 1.00 0.00 C ATOM 792 O GLU A 49 3.498 -6.299 6.036 1.00 0.00 O ATOM 793 CB GLU A 49 5.299 -3.566 6.670 1.00 0.00 C ATOM 794 CG GLU A 49 6.411 -2.663 6.202 1.00 0.00 C ATOM 795 CD GLU A 49 7.252 -2.124 7.331 1.00 0.00 C ATOM 796 OE1 GLU A 49 8.168 -2.834 7.784 1.00 0.00 O ATOM 797 OE2 GLU A 49 7.011 -0.981 7.771 1.00 0.00 O ATOM 0 H GLU A 49 4.356 -2.326 4.780 1.00 0.00 H new ATOM 0 HA GLU A 49 5.303 -4.927 5.031 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.574 -2.981 7.236 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.705 -4.314 7.350 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.050 -3.213 5.511 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.983 -1.829 5.646 1.00 0.00 H new ATOM 804 N SER A 50 2.390 -4.410 6.472 1.00 0.00 N ATOM 805 CA SER A 50 1.208 -5.090 6.985 1.00 0.00 C ATOM 806 C SER A 50 0.649 -6.072 5.945 1.00 0.00 C ATOM 807 O SER A 50 0.145 -7.144 6.286 1.00 0.00 O ATOM 808 CB SER A 50 0.141 -4.070 7.385 1.00 0.00 C ATOM 809 OG SER A 50 0.642 -3.171 8.365 1.00 0.00 O ATOM 0 H SER A 50 2.325 -3.392 6.475 1.00 0.00 H new ATOM 0 HA SER A 50 1.496 -5.659 7.869 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.183 -3.513 6.506 1.00 0.00 H new ATOM 0 HB3 SER A 50 -0.735 -4.588 7.775 1.00 0.00 H new ATOM 0 HG SER A 50 -0.056 -2.526 8.605 1.00 0.00 H new ATOM 815 N TYR A 51 0.761 -5.713 4.671 1.00 0.00 N ATOM 816 CA TYR A 51 0.277 -6.560 3.589 1.00 0.00 C ATOM 817 C TYR A 51 1.178 -7.789 3.452 1.00 0.00 C ATOM 818 O TYR A 51 0.708 -8.925 3.452 1.00 0.00 O ATOM 819 CB TYR A 51 0.245 -5.771 2.265 1.00 0.00 C ATOM 820 CG TYR A 51 -0.586 -6.414 1.155 1.00 0.00 C ATOM 821 CD1 TYR A 51 -0.285 -7.677 0.663 1.00 0.00 C ATOM 822 CD2 TYR A 51 -1.669 -5.749 0.606 1.00 0.00 C ATOM 823 CE1 TYR A 51 -1.039 -8.256 -0.342 1.00 0.00 C ATOM 824 CE2 TYR A 51 -2.428 -6.325 -0.403 1.00 0.00 C ATOM 825 CZ TYR A 51 -2.106 -7.576 -0.868 1.00 0.00 C ATOM 826 OH TYR A 51 -2.855 -8.152 -1.872 1.00 0.00 O ATOM 0 H TYR A 51 1.184 -4.838 4.362 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.737 -6.887 3.821 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -0.148 -4.774 2.462 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.267 -5.646 1.908 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.555 -8.218 1.073 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -1.928 -4.765 0.969 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.788 -9.240 -0.710 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.269 -5.791 -0.821 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.808 -8.036 -1.676 1.00 0.00 H new ATOM 836 N CYS A 52 2.470 -7.556 3.349 1.00 0.00 N ATOM 837 CA CYS A 52 3.440 -8.633 3.208 1.00 0.00 C ATOM 838 C CYS A 52 3.437 -9.533 4.448 1.00 0.00 C ATOM 839 O CYS A 52 3.694 -10.728 4.368 1.00 0.00 O ATOM 840 CB CYS A 52 4.839 -8.054 2.959 1.00 0.00 C ATOM 841 SG CYS A 52 6.105 -9.290 2.602 1.00 0.00 S ATOM 0 H CYS A 52 2.880 -6.622 3.360 1.00 0.00 H new ATOM 0 HA CYS A 52 3.159 -9.244 2.350 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.786 -7.354 2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.144 -7.482 3.836 1.00 0.00 H new ATOM 0 HG CYS A 52 5.822 -9.890 1.484 1.00 0.00 H new ATOM 847 N GLN A 53 3.151 -8.948 5.592 1.00 0.00 N ATOM 848 CA GLN A 53 3.080 -9.683 6.849 1.00 0.00 C ATOM 849 C GLN A 53 1.820 -10.538 6.937 1.00 0.00 C ATOM 850 O GLN A 53 1.817 -11.605 7.552 1.00 0.00 O ATOM 851 CB GLN A 53 3.134 -8.708 8.017 1.00 0.00 C ATOM 852 CG GLN A 53 4.498 -8.067 8.206 1.00 0.00 C ATOM 853 CD GLN A 53 5.491 -9.011 8.843 1.00 0.00 C ATOM 854 OE1 GLN A 53 5.608 -9.073 10.067 1.00 0.00 O ATOM 855 NE2 GLN A 53 6.221 -9.742 8.027 1.00 0.00 N ATOM 0 H GLN A 53 2.960 -7.950 5.683 1.00 0.00 H new ATOM 0 HA GLN A 53 3.936 -10.357 6.892 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.391 -7.925 7.862 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.858 -9.233 8.932 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.880 -7.739 7.239 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.396 -7.177 8.827 1.00 0.00 H new ATOM 0 HE21 GLN A 53 6.094 -9.661 7.018 1.00 0.00 H new ATOM 0 HE22 GLN A 53 6.914 -10.389 8.404 1.00 0.00 H new ATOM 864 N ARG A 54 0.745 -10.071 6.336 1.00 0.00 N ATOM 865 CA ARG A 54 -0.524 -10.772 6.398 1.00 0.00 C ATOM 866 C ARG A 54 -0.656 -11.792 5.279 1.00 0.00 C ATOM 867 O ARG A 54 -0.931 -12.962 5.519 1.00 0.00 O ATOM 868 CB ARG A 54 -1.663 -9.782 6.324 1.00 0.00 C ATOM 869 CG ARG A 54 -3.019 -10.391 6.590 1.00 0.00 C ATOM 870 CD ARG A 54 -4.083 -9.332 6.539 1.00 0.00 C ATOM 871 NE ARG A 54 -5.393 -9.837 6.942 1.00 0.00 N ATOM 872 CZ ARG A 54 -6.362 -10.216 6.098 1.00 0.00 C ATOM 873 NH1 ARG A 54 -6.156 -10.218 4.780 1.00 0.00 N ATOM 874 NH2 ARG A 54 -7.534 -10.603 6.578 1.00 0.00 N ATOM 0 H ARG A 54 0.724 -9.206 5.797 1.00 0.00 H new ATOM 0 HA ARG A 54 -0.563 -11.307 7.347 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -1.486 -8.984 7.045 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -1.669 -9.323 5.336 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -3.230 -11.164 5.851 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -3.023 -10.874 7.567 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -3.800 -8.505 7.190 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -4.146 -8.933 5.527 1.00 0.00 H new ATOM 0 HE ARG A 54 -5.585 -9.906 7.941 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -5.253 -9.929 4.405 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -6.902 -10.509 4.148 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -7.695 -10.611 7.585 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -8.276 -10.893 5.941 1.00 0.00 H new ATOM 888 N GLN A 55 -0.436 -11.352 4.054 1.00 0.00 N ATOM 889 CA GLN A 55 -0.593 -12.213 2.890 1.00 0.00 C ATOM 890 C GLN A 55 0.675 -13.010 2.598 1.00 0.00 C ATOM 891 O GLN A 55 0.650 -13.977 1.838 1.00 0.00 O ATOM 892 CB GLN A 55 -1.004 -11.390 1.659 1.00 0.00 C ATOM 893 CG GLN A 55 -2.480 -10.982 1.637 1.00 0.00 C ATOM 894 CD GLN A 55 -2.853 -9.924 2.672 1.00 0.00 C ATOM 895 OE1 GLN A 55 -3.956 -9.921 3.193 1.00 0.00 O ATOM 896 NE2 GLN A 55 -1.949 -9.008 2.952 1.00 0.00 N ATOM 0 H GLN A 55 -0.146 -10.399 3.836 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.385 -12.926 3.118 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -0.390 -10.490 1.617 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -0.786 -11.968 0.761 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.726 -10.605 0.644 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -3.093 -11.868 1.803 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.035 -9.038 2.499 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.162 -8.269 3.622 1.00 0.00 H new ATOM 905 N GLY A 56 1.785 -12.608 3.207 1.00 0.00 N ATOM 906 CA GLY A 56 3.050 -13.312 3.017 1.00 0.00 C ATOM 907 C GLY A 56 3.519 -13.323 1.572 1.00 0.00 C ATOM 908 O GLY A 56 4.047 -14.324 1.087 1.00 0.00 O ATOM 0 H GLY A 56 1.836 -11.804 3.833 1.00 0.00 H new ATOM 0 HA2 GLY A 56 3.815 -12.844 3.637 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.942 -14.339 3.365 1.00 0.00 H new ATOM 912 N VAL A 57 3.333 -12.215 0.878 1.00 0.00 N ATOM 913 CA VAL A 57 3.723 -12.109 -0.524 1.00 0.00 C ATOM 914 C VAL A 57 4.724 -10.972 -0.730 1.00 0.00 C ATOM 915 O VAL A 57 4.770 -10.035 0.066 1.00 0.00 O ATOM 916 CB VAL A 57 2.487 -11.902 -1.442 1.00 0.00 C ATOM 917 CG1 VAL A 57 1.672 -13.184 -1.538 1.00 0.00 C ATOM 918 CG2 VAL A 57 1.617 -10.765 -0.928 1.00 0.00 C ATOM 0 H VAL A 57 2.912 -11.369 1.262 1.00 0.00 H new ATOM 0 HA VAL A 57 4.200 -13.050 -0.799 1.00 0.00 H new ATOM 0 HB VAL A 57 2.845 -11.640 -2.437 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.810 -13.020 -2.185 1.00 0.00 H new ATOM 0 HG12 VAL A 57 2.292 -13.979 -1.953 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.330 -13.473 -0.544 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.758 -10.638 -1.586 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.271 -10.998 0.079 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.198 -9.843 -0.908 1.00 0.00 H new ATOM 928 N PRO A 58 5.557 -11.055 -1.788 1.00 0.00 N ATOM 929 CA PRO A 58 6.574 -10.030 -2.093 1.00 0.00 C ATOM 930 C PRO A 58 5.946 -8.680 -2.459 1.00 0.00 C ATOM 931 O PRO A 58 5.380 -8.515 -3.531 1.00 0.00 O ATOM 932 CB PRO A 58 7.323 -10.619 -3.294 1.00 0.00 C ATOM 933 CG PRO A 58 6.373 -11.589 -3.902 1.00 0.00 C ATOM 934 CD PRO A 58 5.583 -12.157 -2.767 1.00 0.00 C ATOM 0 HA PRO A 58 7.215 -9.822 -1.236 1.00 0.00 H new ATOM 0 HB2 PRO A 58 7.602 -9.841 -4.005 1.00 0.00 H new ATOM 0 HB3 PRO A 58 8.244 -11.111 -2.982 1.00 0.00 H new ATOM 0 HG2 PRO A 58 5.721 -11.097 -4.624 1.00 0.00 H new ATOM 0 HG3 PRO A 58 6.906 -12.374 -4.438 1.00 0.00 H new ATOM 0 HD2 PRO A 58 4.578 -12.442 -3.079 1.00 0.00 H new ATOM 0 HD3 PRO A 58 6.054 -13.050 -2.356 1.00 0.00 H new ATOM 942 N MET A 59 6.052 -7.715 -1.556 1.00 0.00 N ATOM 943 CA MET A 59 5.444 -6.401 -1.741 1.00 0.00 C ATOM 944 C MET A 59 6.183 -5.521 -2.738 1.00 0.00 C ATOM 945 O MET A 59 5.692 -4.461 -3.110 1.00 0.00 O ATOM 946 CB MET A 59 5.287 -5.691 -0.402 1.00 0.00 C ATOM 947 CG MET A 59 3.840 -5.572 0.089 1.00 0.00 C ATOM 948 SD MET A 59 2.960 -7.151 0.188 1.00 0.00 S ATOM 949 CE MET A 59 2.349 -7.348 -1.488 1.00 0.00 C ATOM 0 H MET A 59 6.559 -7.818 -0.677 1.00 0.00 H new ATOM 0 HA MET A 59 4.459 -6.579 -2.173 1.00 0.00 H new ATOM 0 HB2 MET A 59 5.869 -6.226 0.349 1.00 0.00 H new ATOM 0 HB3 MET A 59 5.713 -4.691 -0.483 1.00 0.00 H new ATOM 0 HG2 MET A 59 3.839 -5.106 1.074 1.00 0.00 H new ATOM 0 HG3 MET A 59 3.295 -4.906 -0.579 1.00 0.00 H new ATOM 0 HE1 MET A 59 1.417 -7.912 -1.471 1.00 0.00 H new ATOM 0 HE2 MET A 59 2.171 -6.367 -1.928 1.00 0.00 H new ATOM 0 HE3 MET A 59 3.087 -7.885 -2.084 1.00 0.00 H new ATOM 959 N ASN A 60 7.367 -5.931 -3.163 1.00 0.00 N ATOM 960 CA ASN A 60 8.130 -5.123 -4.119 1.00 0.00 C ATOM 961 C ASN A 60 7.926 -5.615 -5.548 1.00 0.00 C ATOM 962 O ASN A 60 7.985 -4.834 -6.495 1.00 0.00 O ATOM 963 CB ASN A 60 9.631 -5.080 -3.772 1.00 0.00 C ATOM 964 CG ASN A 60 9.936 -4.373 -2.450 1.00 0.00 C ATOM 965 OD1 ASN A 60 9.036 -4.486 -1.490 1.00 0.00 O flip ATOM 966 ND2 ASN A 60 10.982 -3.744 -2.298 1.00 0.00 N flip ATOM 0 H ASN A 60 7.819 -6.798 -2.873 1.00 0.00 H new ATOM 0 HA ASN A 60 7.746 -4.106 -4.047 1.00 0.00 H new ATOM 0 HB2 ASN A 60 10.014 -6.100 -3.725 1.00 0.00 H new ATOM 0 HB3 ASN A 60 10.167 -4.575 -4.576 1.00 0.00 H new ATOM 0 HD21 ASN A 60 11.654 -3.679 -3.063 1.00 0.00 H new ATOM 0 HD22 ASN A 60 11.178 -3.288 -1.407 1.00 0.00 H new ATOM 973 N SER A 61 7.707 -6.929 -5.712 1.00 0.00 N ATOM 974 CA SER A 61 7.452 -7.517 -7.033 1.00 0.00 C ATOM 975 C SER A 61 6.276 -6.826 -7.749 1.00 0.00 C ATOM 976 O SER A 61 6.199 -6.783 -8.990 1.00 0.00 O ATOM 977 CB SER A 61 7.196 -9.014 -6.897 1.00 0.00 C ATOM 978 OG SER A 61 8.322 -9.667 -6.324 1.00 0.00 O ATOM 0 H SER A 61 7.702 -7.603 -4.946 1.00 0.00 H new ATOM 0 HA SER A 61 8.339 -7.362 -7.647 1.00 0.00 H new ATOM 0 HB2 SER A 61 6.317 -9.182 -6.275 1.00 0.00 H new ATOM 0 HB3 SER A 61 6.981 -9.442 -7.876 1.00 0.00 H new ATOM 0 HG SER A 61 8.138 -10.626 -6.243 1.00 0.00 H new ATOM 984 N LEU A 62 5.362 -6.303 -6.973 1.00 0.00 N ATOM 985 CA LEU A 62 4.247 -5.566 -7.491 1.00 0.00 C ATOM 986 C LEU A 62 4.275 -4.139 -6.957 1.00 0.00 C ATOM 987 O LEU A 62 4.962 -3.845 -5.982 1.00 0.00 O ATOM 988 CB LEU A 62 2.887 -6.263 -7.177 1.00 0.00 C ATOM 989 CG LEU A 62 2.710 -6.976 -5.815 1.00 0.00 C ATOM 990 CD1 LEU A 62 3.414 -8.322 -5.807 1.00 0.00 C ATOM 991 CD2 LEU A 62 3.175 -6.104 -4.661 1.00 0.00 C ATOM 0 H LEU A 62 5.374 -6.379 -5.956 1.00 0.00 H new ATOM 0 HA LEU A 62 4.337 -5.537 -8.577 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.104 -5.509 -7.259 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.705 -6.999 -7.960 1.00 0.00 H new ATOM 0 HG LEU A 62 1.644 -7.155 -5.676 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.273 -8.801 -4.838 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.996 -8.956 -6.589 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.479 -8.177 -5.988 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.035 -6.639 -3.722 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.231 -5.864 -4.788 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.593 -5.182 -4.644 1.00 0.00 H new ATOM 1003 N ARG A 63 3.545 -3.253 -7.585 1.00 0.00 N ATOM 1004 CA ARG A 63 3.512 -1.877 -7.137 1.00 0.00 C ATOM 1005 C ARG A 63 2.115 -1.484 -6.719 1.00 0.00 C ATOM 1006 O ARG A 63 1.144 -2.160 -7.050 1.00 0.00 O ATOM 1007 CB ARG A 63 4.056 -0.899 -8.195 1.00 0.00 C ATOM 1008 CG ARG A 63 3.275 -0.843 -9.505 1.00 0.00 C ATOM 1009 CD ARG A 63 3.715 -1.916 -10.479 1.00 0.00 C ATOM 1010 NE ARG A 63 3.280 -1.604 -11.848 1.00 0.00 N ATOM 1011 CZ ARG A 63 4.106 -1.252 -12.847 1.00 0.00 C ATOM 1012 NH1 ARG A 63 5.423 -1.230 -12.661 1.00 0.00 N ATOM 1013 NH2 ARG A 63 3.612 -0.932 -14.032 1.00 0.00 N ATOM 0 H ARG A 63 2.968 -3.453 -8.402 1.00 0.00 H new ATOM 0 HA ARG A 63 4.172 -1.810 -6.272 1.00 0.00 H new ATOM 0 HB2 ARG A 63 4.077 0.101 -7.762 1.00 0.00 H new ATOM 0 HB3 ARG A 63 5.087 -1.171 -8.419 1.00 0.00 H new ATOM 0 HG2 ARG A 63 2.211 -0.957 -9.297 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.407 0.137 -9.963 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.801 -2.011 -10.453 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.303 -2.878 -10.174 1.00 0.00 H new ATOM 0 HE ARG A 63 2.282 -1.659 -12.053 1.00 0.00 H new ATOM 0 HH11 ARG A 63 5.814 -1.482 -11.753 1.00 0.00 H new ATOM 0 HH12 ARG A 63 6.042 -0.961 -13.426 1.00 0.00 H new ATOM 0 HH21 ARG A 63 2.604 -0.953 -14.187 1.00 0.00 H new ATOM 0 HH22 ARG A 63 4.239 -0.665 -14.791 1.00 0.00 H new ATOM 1027 N PHE A 64 2.004 -0.376 -6.020 1.00 0.00 N ATOM 1028 CA PHE A 64 0.731 0.074 -5.503 1.00 0.00 C ATOM 1029 C PHE A 64 0.293 1.326 -6.232 1.00 0.00 C ATOM 1030 O PHE A 64 0.923 2.385 -6.124 1.00 0.00 O ATOM 1031 CB PHE A 64 0.817 0.327 -3.990 1.00 0.00 C ATOM 1032 CG PHE A 64 0.897 -0.930 -3.151 1.00 0.00 C ATOM 1033 CD1 PHE A 64 1.914 -1.859 -3.342 1.00 0.00 C ATOM 1034 CD2 PHE A 64 -0.044 -1.175 -2.162 1.00 0.00 C ATOM 1035 CE1 PHE A 64 1.988 -2.999 -2.567 1.00 0.00 C ATOM 1036 CE2 PHE A 64 0.028 -2.317 -1.385 1.00 0.00 C ATOM 1037 CZ PHE A 64 1.044 -3.229 -1.586 1.00 0.00 C ATOM 0 H PHE A 64 2.789 0.235 -5.795 1.00 0.00 H new ATOM 0 HA PHE A 64 -0.011 -0.707 -5.670 1.00 0.00 H new ATOM 0 HB2 PHE A 64 1.693 0.942 -3.786 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -0.056 0.902 -3.680 1.00 0.00 H new ATOM 0 HD1 PHE A 64 2.656 -1.686 -4.107 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -0.842 -0.466 -1.997 1.00 0.00 H new ATOM 0 HE1 PHE A 64 2.784 -3.711 -2.728 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -0.713 -2.495 -0.619 1.00 0.00 H new ATOM 0 HZ PHE A 64 1.101 -4.120 -0.978 1.00 0.00 H new ATOM 1047 N LEU A 65 -0.764 1.202 -7.001 1.00 0.00 N ATOM 1048 CA LEU A 65 -1.280 2.311 -7.762 1.00 0.00 C ATOM 1049 C LEU A 65 -2.682 2.652 -7.317 1.00 0.00 C ATOM 1050 O LEU A 65 -3.561 1.798 -7.246 1.00 0.00 O ATOM 1051 CB LEU A 65 -1.279 1.999 -9.257 1.00 0.00 C ATOM 1052 CG LEU A 65 0.040 1.475 -9.844 1.00 0.00 C ATOM 1053 CD1 LEU A 65 -0.095 1.234 -11.336 1.00 0.00 C ATOM 1054 CD2 LEU A 65 1.178 2.444 -9.567 1.00 0.00 C ATOM 0 H LEU A 65 -1.286 0.333 -7.115 1.00 0.00 H new ATOM 0 HA LEU A 65 -0.629 3.167 -7.584 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -2.057 1.261 -9.453 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -1.557 2.905 -9.795 1.00 0.00 H new ATOM 0 HG LEU A 65 0.270 0.526 -9.359 1.00 0.00 H new ATOM 0 HD11 LEU A 65 0.851 0.863 -11.732 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.878 0.497 -11.516 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.355 2.168 -11.833 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.102 2.051 -9.992 1.00 0.00 H new ATOM 0 HD22 LEU A 65 0.952 3.410 -10.019 1.00 0.00 H new ATOM 0 HD23 LEU A 65 1.297 2.567 -8.491 1.00 0.00 H new ATOM 1066 N PHE A 66 -2.891 3.890 -7.019 1.00 0.00 N ATOM 1067 CA PHE A 66 -4.196 4.359 -6.615 1.00 0.00 C ATOM 1068 C PHE A 66 -4.898 4.942 -7.807 1.00 0.00 C ATOM 1069 O PHE A 66 -4.594 6.040 -8.220 1.00 0.00 O ATOM 1070 CB PHE A 66 -4.085 5.399 -5.491 1.00 0.00 C ATOM 1071 CG PHE A 66 -5.362 6.147 -5.215 1.00 0.00 C ATOM 1072 CD1 PHE A 66 -6.580 5.495 -5.223 1.00 0.00 C ATOM 1073 CD2 PHE A 66 -5.336 7.507 -4.954 1.00 0.00 C ATOM 1074 CE1 PHE A 66 -7.745 6.177 -4.978 1.00 0.00 C ATOM 1075 CE2 PHE A 66 -6.503 8.196 -4.705 1.00 0.00 C ATOM 1076 CZ PHE A 66 -7.711 7.529 -4.717 1.00 0.00 C ATOM 0 H PHE A 66 -2.172 4.613 -7.045 1.00 0.00 H new ATOM 0 HA PHE A 66 -4.772 3.519 -6.228 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -3.766 4.898 -4.577 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -3.306 6.116 -5.750 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -6.616 4.435 -5.425 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -4.392 8.032 -4.946 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -8.689 5.653 -4.990 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -6.472 9.256 -4.501 1.00 0.00 H new ATOM 0 HZ PHE A 66 -8.628 8.066 -4.522 1.00 0.00 H new ATOM 1086 N GLU A 67 -5.821 4.173 -8.384 1.00 0.00 N ATOM 1087 CA GLU A 67 -6.587 4.582 -9.576 1.00 0.00 C ATOM 1088 C GLU A 67 -5.667 5.142 -10.685 1.00 0.00 C ATOM 1089 O GLU A 67 -6.079 5.963 -11.508 1.00 0.00 O ATOM 1090 CB GLU A 67 -7.701 5.597 -9.210 1.00 0.00 C ATOM 1091 CG GLU A 67 -7.212 6.989 -8.832 1.00 0.00 C ATOM 1092 CD GLU A 67 -8.333 7.995 -8.771 1.00 0.00 C ATOM 1093 OE1 GLU A 67 -8.757 8.482 -9.842 1.00 0.00 O ATOM 1094 OE2 GLU A 67 -8.805 8.306 -7.667 1.00 0.00 O ATOM 0 H GLU A 67 -6.064 3.244 -8.041 1.00 0.00 H new ATOM 0 HA GLU A 67 -7.067 3.687 -9.972 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -8.382 5.686 -10.057 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -8.278 5.194 -8.378 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -6.713 6.945 -7.864 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -6.470 7.320 -9.558 1.00 0.00 H new ATOM 1101 N GLY A 68 -4.429 4.650 -10.729 1.00 0.00 N ATOM 1102 CA GLY A 68 -3.472 5.120 -11.714 1.00 0.00 C ATOM 1103 C GLY A 68 -2.389 6.019 -11.119 1.00 0.00 C ATOM 1104 O GLY A 68 -1.490 6.463 -11.823 1.00 0.00 O ATOM 0 H GLY A 68 -4.073 3.932 -10.097 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -3.000 4.261 -12.192 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -4.002 5.667 -12.494 1.00 0.00 H new ATOM 1108 N GLN A 69 -2.469 6.285 -9.822 1.00 0.00 N ATOM 1109 CA GLN A 69 -1.470 7.100 -9.128 1.00 0.00 C ATOM 1110 C GLN A 69 -0.283 6.228 -8.737 1.00 0.00 C ATOM 1111 O GLN A 69 -0.454 5.062 -8.392 1.00 0.00 O ATOM 1112 CB GLN A 69 -2.090 7.744 -7.879 1.00 0.00 C ATOM 1113 CG GLN A 69 -3.174 8.772 -8.184 1.00 0.00 C ATOM 1114 CD GLN A 69 -2.635 10.063 -8.767 1.00 0.00 C ATOM 1115 OE1 GLN A 69 -1.471 10.481 -8.310 1.00 0.00 O flip ATOM 1116 NE2 GLN A 69 -3.280 10.696 -9.600 1.00 0.00 N flip ATOM 0 H GLN A 69 -3.221 5.947 -9.221 1.00 0.00 H new ATOM 0 HA GLN A 69 -1.127 7.892 -9.793 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -2.513 6.960 -7.251 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -1.301 8.224 -7.301 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -3.889 8.338 -8.882 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -3.719 8.996 -7.267 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -4.177 10.339 -9.929 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.918 11.578 -9.962 1.00 0.00 H new ATOM 1125 N ARG A 70 0.911 6.790 -8.771 1.00 0.00 N ATOM 1126 CA ARG A 70 2.127 6.044 -8.481 1.00 0.00 C ATOM 1127 C ARG A 70 2.494 6.153 -7.005 1.00 0.00 C ATOM 1128 O ARG A 70 2.834 7.228 -6.515 1.00 0.00 O ATOM 1129 CB ARG A 70 3.278 6.576 -9.342 1.00 0.00 C ATOM 1130 CG ARG A 70 4.586 5.807 -9.202 1.00 0.00 C ATOM 1131 CD ARG A 70 4.492 4.423 -9.831 1.00 0.00 C ATOM 1132 NE ARG A 70 5.785 3.725 -9.838 1.00 0.00 N ATOM 1133 CZ ARG A 70 6.158 2.832 -10.765 1.00 0.00 C ATOM 1134 NH1 ARG A 70 5.339 2.525 -11.765 1.00 0.00 N ATOM 1135 NH2 ARG A 70 7.358 2.258 -10.695 1.00 0.00 N ATOM 0 H ARG A 70 1.068 7.772 -8.999 1.00 0.00 H new ATOM 0 HA ARG A 70 1.951 4.994 -8.714 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.971 6.556 -10.388 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.456 7.619 -9.082 1.00 0.00 H new ATOM 0 HG2 ARG A 70 5.391 6.369 -9.675 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.841 5.711 -8.147 1.00 0.00 H new ATOM 0 HD2 ARG A 70 3.762 3.826 -9.284 1.00 0.00 H new ATOM 0 HD3 ARG A 70 4.126 4.515 -10.853 1.00 0.00 H new ATOM 0 HE ARG A 70 6.443 3.934 -9.087 1.00 0.00 H new ATOM 0 HH11 ARG A 70 4.423 2.969 -11.829 1.00 0.00 H new ATOM 0 HH12 ARG A 70 5.626 1.845 -12.469 1.00 0.00 H new ATOM 0 HH21 ARG A 70 7.995 2.498 -9.935 1.00 0.00 H new ATOM 0 HH22 ARG A 70 7.640 1.578 -11.401 1.00 0.00 H new ATOM 1149 N ILE A 71 2.405 5.047 -6.285 1.00 0.00 N ATOM 1150 CA ILE A 71 2.785 5.027 -4.881 1.00 0.00 C ATOM 1151 C ILE A 71 3.987 4.116 -4.665 1.00 0.00 C ATOM 1152 O ILE A 71 3.865 2.885 -4.684 1.00 0.00 O ATOM 1153 CB ILE A 71 1.625 4.554 -3.950 1.00 0.00 C ATOM 1154 CG1 ILE A 71 0.457 5.557 -3.939 1.00 0.00 C ATOM 1155 CG2 ILE A 71 2.141 4.332 -2.532 1.00 0.00 C ATOM 1156 CD1 ILE A 71 -0.409 5.529 -5.181 1.00 0.00 C ATOM 0 H ILE A 71 2.074 4.153 -6.648 1.00 0.00 H new ATOM 0 HA ILE A 71 3.035 6.055 -4.618 1.00 0.00 H new ATOM 0 HB ILE A 71 1.249 3.611 -4.347 1.00 0.00 H new ATOM 0 HG12 ILE A 71 -0.170 5.355 -3.070 1.00 0.00 H new ATOM 0 HG13 ILE A 71 0.860 6.562 -3.815 1.00 0.00 H new ATOM 0 HG21 ILE A 71 1.321 4.002 -1.894 1.00 0.00 H new ATOM 0 HG22 ILE A 71 2.921 3.570 -2.544 1.00 0.00 H new ATOM 0 HG23 ILE A 71 2.551 5.264 -2.144 1.00 0.00 H new ATOM 0 HD11 ILE A 71 -1.205 6.267 -5.086 1.00 0.00 H new ATOM 0 HD12 ILE A 71 0.200 5.763 -6.054 1.00 0.00 H new ATOM 0 HD13 ILE A 71 -0.846 4.537 -5.298 1.00 0.00 H new ATOM 1168 N ALA A 72 5.157 4.698 -4.469 1.00 0.00 N ATOM 1169 CA ALA A 72 6.337 3.902 -4.219 1.00 0.00 C ATOM 1170 C ALA A 72 6.843 4.096 -2.798 1.00 0.00 C ATOM 1171 O ALA A 72 7.829 4.793 -2.562 1.00 0.00 O ATOM 1172 CB ALA A 72 7.425 4.227 -5.227 1.00 0.00 C ATOM 0 H ALA A 72 5.311 5.706 -4.478 1.00 0.00 H new ATOM 0 HA ALA A 72 6.063 2.853 -4.334 1.00 0.00 H new ATOM 0 HB1 ALA A 72 8.305 3.617 -5.022 1.00 0.00 H new ATOM 0 HB2 ALA A 72 7.064 4.015 -6.233 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.689 5.282 -5.150 1.00 0.00 H new ATOM 1178 N ASP A 73 6.131 3.470 -1.850 1.00 0.00 N ATOM 1179 CA ASP A 73 6.487 3.440 -0.408 1.00 0.00 C ATOM 1180 C ASP A 73 6.867 4.807 0.172 1.00 0.00 C ATOM 1181 O ASP A 73 7.551 4.891 1.191 1.00 0.00 O ATOM 1182 CB ASP A 73 7.601 2.421 -0.168 1.00 0.00 C ATOM 1183 CG ASP A 73 7.150 1.026 -0.511 1.00 0.00 C ATOM 1184 OD1 ASP A 73 6.437 0.415 0.301 1.00 0.00 O ATOM 1185 OD2 ASP A 73 7.447 0.553 -1.614 1.00 0.00 O ATOM 0 H ASP A 73 5.274 2.958 -2.059 1.00 0.00 H new ATOM 0 HA ASP A 73 5.585 3.140 0.125 1.00 0.00 H new ATOM 0 HB2 ASP A 73 8.471 2.682 -0.770 1.00 0.00 H new ATOM 0 HB3 ASP A 73 7.912 2.458 0.876 1.00 0.00 H new ATOM 1190 N ASN A 74 6.386 5.874 -0.431 1.00 0.00 N ATOM 1191 CA ASN A 74 6.727 7.214 0.028 1.00 0.00 C ATOM 1192 C ASN A 74 5.527 8.137 -0.036 1.00 0.00 C ATOM 1193 O ASN A 74 5.477 9.161 0.644 1.00 0.00 O ATOM 1194 CB ASN A 74 7.867 7.800 -0.806 1.00 0.00 C ATOM 1195 CG ASN A 74 7.447 8.138 -2.219 1.00 0.00 C ATOM 1196 OD1 ASN A 74 6.603 7.466 -2.817 1.00 0.00 O ATOM 1197 ND2 ASN A 74 8.015 9.180 -2.754 1.00 0.00 N ATOM 0 H ASN A 74 5.761 5.846 -1.236 1.00 0.00 H new ATOM 0 HA ASN A 74 7.050 7.131 1.066 1.00 0.00 H new ATOM 0 HB2 ASN A 74 8.242 8.700 -0.318 1.00 0.00 H new ATOM 0 HB3 ASN A 74 8.691 7.087 -0.838 1.00 0.00 H new ATOM 0 HD21 ASN A 74 7.766 9.467 -3.701 1.00 0.00 H new ATOM 0 HD22 ASN A 74 8.709 9.710 -2.226 1.00 0.00 H new ATOM 1204 N HIS A 75 4.557 7.782 -0.861 1.00 0.00 N ATOM 1205 CA HIS A 75 3.376 8.586 -1.020 1.00 0.00 C ATOM 1206 C HIS A 75 2.510 8.522 0.219 1.00 0.00 C ATOM 1207 O HIS A 75 2.521 7.531 0.958 1.00 0.00 O ATOM 1208 CB HIS A 75 2.587 8.152 -2.252 1.00 0.00 C ATOM 1209 CG HIS A 75 2.376 9.258 -3.238 1.00 0.00 C ATOM 1210 ND1 HIS A 75 2.878 9.233 -4.518 1.00 0.00 N ATOM 1211 CD2 HIS A 75 1.705 10.428 -3.126 1.00 0.00 C ATOM 1212 CE1 HIS A 75 2.529 10.336 -5.144 1.00 0.00 C ATOM 1213 NE2 HIS A 75 1.818 11.077 -4.324 1.00 0.00 N ATOM 0 H HIS A 75 4.573 6.936 -1.430 1.00 0.00 H new ATOM 0 HA HIS A 75 3.689 9.620 -1.163 1.00 0.00 H new ATOM 0 HB2 HIS A 75 3.113 7.333 -2.742 1.00 0.00 H new ATOM 0 HB3 HIS A 75 1.618 7.765 -1.937 1.00 0.00 H new ATOM 0 HD1 HIS A 75 3.434 8.478 -4.919 1.00 0.00 H new ATOM 0 HD2 HIS A 75 1.178 10.783 -2.253 1.00 0.00 H new ATOM 0 HE1 HIS A 75 2.784 10.590 -6.162 1.00 0.00 H new ATOM 1222 N THR A 76 1.777 9.579 0.453 1.00 0.00 N ATOM 1223 CA THR A 76 0.913 9.679 1.607 1.00 0.00 C ATOM 1224 C THR A 76 -0.549 9.710 1.171 1.00 0.00 C ATOM 1225 O THR A 76 -0.860 10.141 0.056 1.00 0.00 O ATOM 1226 CB THR A 76 1.229 10.954 2.419 1.00 0.00 C ATOM 1227 OG1 THR A 76 1.066 12.106 1.592 1.00 0.00 O ATOM 1228 CG2 THR A 76 2.652 10.921 2.949 1.00 0.00 C ATOM 0 H THR A 76 1.760 10.400 -0.152 1.00 0.00 H new ATOM 0 HA THR A 76 1.088 8.805 2.235 1.00 0.00 H new ATOM 0 HB THR A 76 0.540 10.999 3.262 1.00 0.00 H new ATOM 0 HG1 THR A 76 1.943 12.503 1.407 1.00 0.00 H new ATOM 0 HG21 THR A 76 2.850 11.830 3.517 1.00 0.00 H new ATOM 0 HG22 THR A 76 2.779 10.053 3.596 1.00 0.00 H new ATOM 0 HG23 THR A 76 3.350 10.856 2.114 1.00 0.00 H new ATOM 1236 N PRO A 77 -1.471 9.267 2.044 1.00 0.00 N ATOM 1237 CA PRO A 77 -2.905 9.240 1.732 1.00 0.00 C ATOM 1238 C PRO A 77 -3.474 10.638 1.549 1.00 0.00 C ATOM 1239 O PRO A 77 -4.448 10.846 0.825 1.00 0.00 O ATOM 1240 CB PRO A 77 -3.532 8.565 2.965 1.00 0.00 C ATOM 1241 CG PRO A 77 -2.537 8.757 4.057 1.00 0.00 C ATOM 1242 CD PRO A 77 -1.190 8.753 3.398 1.00 0.00 C ATOM 0 HA PRO A 77 -3.109 8.718 0.797 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -4.490 9.019 3.219 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -3.719 7.507 2.783 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -2.711 9.696 4.582 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.611 7.960 4.797 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -0.481 9.387 3.930 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -0.761 7.752 3.367 1.00 0.00 H new ATOM 1250 N LYS A 78 -2.830 11.600 2.174 1.00 0.00 N ATOM 1251 CA LYS A 78 -3.273 12.977 2.138 1.00 0.00 C ATOM 1252 C LYS A 78 -2.836 13.648 0.838 1.00 0.00 C ATOM 1253 O LYS A 78 -3.503 14.537 0.328 1.00 0.00 O ATOM 1254 CB LYS A 78 -2.705 13.727 3.342 1.00 0.00 C ATOM 1255 CG LYS A 78 -1.188 13.735 3.380 1.00 0.00 C ATOM 1256 CD LYS A 78 -0.643 15.128 3.172 1.00 0.00 C ATOM 1257 CE LYS A 78 0.844 15.101 2.903 1.00 0.00 C ATOM 1258 NZ LYS A 78 1.380 16.454 2.629 1.00 0.00 N ATOM 0 H LYS A 78 -1.983 11.449 2.722 1.00 0.00 H new ATOM 0 HA LYS A 78 -4.362 13.001 2.182 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -3.067 14.755 3.325 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.083 13.271 4.257 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -0.844 13.347 4.338 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -0.799 13.071 2.608 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -1.158 15.601 2.336 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -0.844 15.735 4.055 1.00 0.00 H new ATOM 0 HE2 LYS A 78 1.361 14.673 3.762 1.00 0.00 H new ATOM 0 HE3 LYS A 78 1.047 14.451 2.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 2.403 16.393 2.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 0.905 16.853 1.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 1.209 17.068 3.451 1.00 0.00 H new ATOM 1272 N GLU A 79 -1.715 13.202 0.296 1.00 0.00 N ATOM 1273 CA GLU A 79 -1.176 13.776 -0.924 1.00 0.00 C ATOM 1274 C GLU A 79 -1.894 13.206 -2.129 1.00 0.00 C ATOM 1275 O GLU A 79 -2.017 13.849 -3.168 1.00 0.00 O ATOM 1276 CB GLU A 79 0.311 13.465 -1.025 1.00 0.00 C ATOM 1277 CG GLU A 79 1.010 14.141 -2.187 1.00 0.00 C ATOM 1278 CD GLU A 79 1.197 15.622 -1.959 1.00 0.00 C ATOM 1279 OE1 GLU A 79 0.245 16.398 -2.188 1.00 0.00 O ATOM 1280 OE2 GLU A 79 2.298 16.021 -1.538 1.00 0.00 O ATOM 0 H GLU A 79 -1.159 12.440 0.684 1.00 0.00 H new ATOM 0 HA GLU A 79 -1.321 14.856 -0.900 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.798 13.767 -0.098 1.00 0.00 H new ATOM 0 HB3 GLU A 79 0.440 12.386 -1.116 1.00 0.00 H new ATOM 0 HG2 GLU A 79 1.982 13.674 -2.345 1.00 0.00 H new ATOM 0 HG3 GLU A 79 0.430 13.986 -3.097 1.00 0.00 H new ATOM 1287 N LEU A 80 -2.372 11.987 -1.985 1.00 0.00 N ATOM 1288 CA LEU A 80 -3.069 11.303 -3.056 1.00 0.00 C ATOM 1289 C LEU A 80 -4.479 11.818 -3.214 1.00 0.00 C ATOM 1290 O LEU A 80 -5.142 11.533 -4.206 1.00 0.00 O ATOM 1291 CB LEU A 80 -3.100 9.816 -2.776 1.00 0.00 C ATOM 1292 CG LEU A 80 -1.750 9.126 -2.779 1.00 0.00 C ATOM 1293 CD1 LEU A 80 -1.859 7.784 -2.104 1.00 0.00 C ATOM 1294 CD2 LEU A 80 -1.242 8.968 -4.203 1.00 0.00 C ATOM 0 H LEU A 80 -2.289 11.444 -1.126 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.532 11.495 -3.985 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -3.569 9.656 -1.805 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -3.736 9.336 -3.520 1.00 0.00 H new ATOM 0 HG LEU A 80 -1.037 9.738 -2.227 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.886 7.294 -2.110 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -2.191 7.920 -1.075 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -2.580 7.165 -2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -0.272 8.471 -4.190 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -1.949 8.369 -4.777 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -1.140 9.950 -4.664 1.00 0.00 H new ATOM 1306 N GLY A 81 -4.953 12.577 -2.239 1.00 0.00 N ATOM 1307 CA GLY A 81 -6.289 13.098 -2.331 1.00 0.00 C ATOM 1308 C GLY A 81 -7.329 12.062 -1.970 1.00 0.00 C ATOM 1309 O GLY A 81 -8.509 12.211 -2.295 1.00 0.00 O ATOM 0 H GLY A 81 -4.439 12.836 -1.397 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -6.389 13.958 -1.668 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -6.470 13.455 -3.345 1.00 0.00 H new ATOM 1313 N MET A 82 -6.915 11.003 -1.284 1.00 0.00 N ATOM 1314 CA MET A 82 -7.836 9.933 -0.971 1.00 0.00 C ATOM 1315 C MET A 82 -8.322 10.050 0.465 1.00 0.00 C ATOM 1316 O MET A 82 -7.778 10.832 1.256 1.00 0.00 O ATOM 1317 CB MET A 82 -7.224 8.553 -1.259 1.00 0.00 C ATOM 1318 CG MET A 82 -6.097 8.123 -0.340 1.00 0.00 C ATOM 1319 SD MET A 82 -5.373 6.556 -0.874 1.00 0.00 S ATOM 1320 CE MET A 82 -4.332 6.141 0.516 1.00 0.00 C ATOM 0 H MET A 82 -5.964 10.869 -0.942 1.00 0.00 H new ATOM 0 HA MET A 82 -8.702 10.031 -1.625 1.00 0.00 H new ATOM 0 HB2 MET A 82 -8.017 7.807 -1.204 1.00 0.00 H new ATOM 0 HB3 MET A 82 -6.853 8.548 -2.284 1.00 0.00 H new ATOM 0 HG2 MET A 82 -5.327 8.894 -0.321 1.00 0.00 H new ATOM 0 HG3 MET A 82 -6.473 8.024 0.678 1.00 0.00 H new ATOM 0 HE1 MET A 82 -4.255 5.057 0.602 1.00 0.00 H new ATOM 0 HE2 MET A 82 -3.339 6.565 0.366 1.00 0.00 H new ATOM 0 HE3 MET A 82 -4.766 6.547 1.430 1.00 0.00 H new ATOM 1330 N GLU A 83 -9.338 9.283 0.807 1.00 0.00 N ATOM 1331 CA GLU A 83 -9.958 9.370 2.123 1.00 0.00 C ATOM 1332 C GLU A 83 -10.159 7.998 2.726 1.00 0.00 C ATOM 1333 O GLU A 83 -9.601 7.016 2.257 1.00 0.00 O ATOM 1334 CB GLU A 83 -11.298 10.090 2.010 1.00 0.00 C ATOM 1335 CG GLU A 83 -11.166 11.571 1.759 1.00 0.00 C ATOM 1336 CD GLU A 83 -12.456 12.197 1.307 1.00 0.00 C ATOM 1337 OE1 GLU A 83 -13.241 12.641 2.164 1.00 0.00 O ATOM 1338 OE2 GLU A 83 -12.691 12.256 0.085 1.00 0.00 O ATOM 0 H GLU A 83 -9.757 8.587 0.190 1.00 0.00 H new ATOM 0 HA GLU A 83 -9.293 9.932 2.779 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -11.875 9.642 1.201 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -11.864 9.934 2.929 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.828 12.062 2.672 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -10.399 11.741 1.003 1.00 0.00 H new ATOM 1345 N GLU A 84 -10.948 7.933 3.787 1.00 0.00 N ATOM 1346 CA GLU A 84 -11.245 6.668 4.431 1.00 0.00 C ATOM 1347 C GLU A 84 -12.090 5.784 3.516 1.00 0.00 C ATOM 1348 O GLU A 84 -12.809 6.283 2.644 1.00 0.00 O ATOM 1349 CB GLU A 84 -11.951 6.893 5.775 1.00 0.00 C ATOM 1350 CG GLU A 84 -13.274 7.624 5.675 1.00 0.00 C ATOM 1351 CD GLU A 84 -13.878 7.898 7.031 1.00 0.00 C ATOM 1352 OE1 GLU A 84 -14.313 6.938 7.695 1.00 0.00 O ATOM 1353 OE2 GLU A 84 -13.918 9.073 7.443 1.00 0.00 O ATOM 0 H GLU A 84 -11.393 8.743 4.219 1.00 0.00 H new ATOM 0 HA GLU A 84 -10.303 6.155 4.626 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -12.120 5.926 6.249 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -11.287 7.457 6.430 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -13.127 8.566 5.147 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -13.971 7.032 5.082 1.00 0.00 H new ATOM 1360 N GLU A 85 -11.992 4.469 3.714 1.00 0.00 N ATOM 1361 CA GLU A 85 -12.708 3.480 2.913 1.00 0.00 C ATOM 1362 C GLU A 85 -12.278 3.556 1.438 1.00 0.00 C ATOM 1363 O GLU A 85 -13.016 3.161 0.527 1.00 0.00 O ATOM 1364 CB GLU A 85 -14.231 3.661 3.069 1.00 0.00 C ATOM 1365 CG GLU A 85 -15.053 2.469 2.596 1.00 0.00 C ATOM 1366 CD GLU A 85 -14.656 1.184 3.291 1.00 0.00 C ATOM 1367 OE1 GLU A 85 -15.215 0.883 4.363 1.00 0.00 O ATOM 1368 OE2 GLU A 85 -13.780 0.466 2.771 1.00 0.00 O ATOM 0 H GLU A 85 -11.408 4.058 4.442 1.00 0.00 H new ATOM 0 HA GLU A 85 -12.451 2.485 3.277 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -14.457 3.851 4.118 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -14.540 4.545 2.511 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -16.110 2.665 2.776 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -14.930 2.350 1.520 1.00 0.00 H new ATOM 1375 N ASP A 86 -11.068 4.046 1.196 1.00 0.00 N ATOM 1376 CA ASP A 86 -10.572 4.161 -0.160 1.00 0.00 C ATOM 1377 C ASP A 86 -9.936 2.863 -0.609 1.00 0.00 C ATOM 1378 O ASP A 86 -9.627 1.999 0.211 1.00 0.00 O ATOM 1379 CB ASP A 86 -9.573 5.288 -0.269 1.00 0.00 C ATOM 1380 CG ASP A 86 -9.894 6.200 -1.431 1.00 0.00 C ATOM 1381 OD1 ASP A 86 -9.851 5.732 -2.590 1.00 0.00 O ATOM 1382 OD2 ASP A 86 -10.224 7.393 -1.191 1.00 0.00 O ATOM 0 H ASP A 86 -10.421 4.366 1.917 1.00 0.00 H new ATOM 0 HA ASP A 86 -11.419 4.379 -0.810 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -9.569 5.863 0.657 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -8.571 4.877 -0.393 1.00 0.00 H new ATOM 1387 N VAL A 87 -9.732 2.715 -1.904 1.00 0.00 N ATOM 1388 CA VAL A 87 -9.161 1.496 -2.434 1.00 0.00 C ATOM 1389 C VAL A 87 -7.897 1.758 -3.261 1.00 0.00 C ATOM 1390 O VAL A 87 -7.811 2.723 -4.023 1.00 0.00 O ATOM 1391 CB VAL A 87 -10.195 0.697 -3.280 1.00 0.00 C ATOM 1392 CG1 VAL A 87 -10.708 1.528 -4.449 1.00 0.00 C ATOM 1393 CG2 VAL A 87 -9.597 -0.618 -3.769 1.00 0.00 C ATOM 0 H VAL A 87 -9.953 3.422 -2.605 1.00 0.00 H new ATOM 0 HA VAL A 87 -8.879 0.893 -1.571 1.00 0.00 H new ATOM 0 HB VAL A 87 -11.044 0.465 -2.637 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -11.428 0.944 -5.022 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -11.190 2.429 -4.071 1.00 0.00 H new ATOM 0 HG13 VAL A 87 -9.873 1.806 -5.092 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -10.338 -1.158 -4.358 1.00 0.00 H new ATOM 0 HG22 VAL A 87 -8.723 -0.413 -4.387 1.00 0.00 H new ATOM 0 HG23 VAL A 87 -9.302 -1.224 -2.913 1.00 0.00 H new ATOM 1403 N ILE A 88 -6.919 0.885 -3.094 1.00 0.00 N ATOM 1404 CA ILE A 88 -5.676 0.954 -3.837 1.00 0.00 C ATOM 1405 C ILE A 88 -5.538 -0.312 -4.668 1.00 0.00 C ATOM 1406 O ILE A 88 -5.976 -1.389 -4.248 1.00 0.00 O ATOM 1407 CB ILE A 88 -4.445 1.084 -2.908 1.00 0.00 C ATOM 1408 CG1 ILE A 88 -4.641 2.220 -1.887 1.00 0.00 C ATOM 1409 CG2 ILE A 88 -3.183 1.310 -3.733 1.00 0.00 C ATOM 1410 CD1 ILE A 88 -4.711 3.596 -2.501 1.00 0.00 C ATOM 0 H ILE A 88 -6.966 0.106 -2.437 1.00 0.00 H new ATOM 0 HA ILE A 88 -5.708 1.842 -4.469 1.00 0.00 H new ATOM 0 HB ILE A 88 -4.335 0.153 -2.352 1.00 0.00 H new ATOM 0 HG12 ILE A 88 -5.558 2.037 -1.328 1.00 0.00 H new ATOM 0 HG13 ILE A 88 -3.820 2.195 -1.170 1.00 0.00 H new ATOM 0 HG21 ILE A 88 -2.324 1.400 -3.067 1.00 0.00 H new ATOM 0 HG22 ILE A 88 -3.033 0.467 -4.407 1.00 0.00 H new ATOM 0 HG23 ILE A 88 -3.288 2.225 -4.315 1.00 0.00 H new ATOM 0 HD11 ILE A 88 -4.850 4.338 -1.715 1.00 0.00 H new ATOM 0 HD12 ILE A 88 -3.784 3.803 -3.036 1.00 0.00 H new ATOM 0 HD13 ILE A 88 -5.549 3.642 -3.196 1.00 0.00 H new ATOM 1422 N GLU A 89 -4.942 -0.200 -5.834 1.00 0.00 N ATOM 1423 CA GLU A 89 -4.807 -1.330 -6.725 1.00 0.00 C ATOM 1424 C GLU A 89 -3.345 -1.719 -6.882 1.00 0.00 C ATOM 1425 O GLU A 89 -2.494 -0.888 -7.179 1.00 0.00 O ATOM 1426 CB GLU A 89 -5.422 -0.981 -8.070 1.00 0.00 C ATOM 1427 CG GLU A 89 -6.746 -0.253 -7.932 1.00 0.00 C ATOM 1428 CD GLU A 89 -7.465 -0.084 -9.243 1.00 0.00 C ATOM 1429 OE1 GLU A 89 -7.971 -1.092 -9.783 1.00 0.00 O ATOM 1430 OE2 GLU A 89 -7.534 1.057 -9.742 1.00 0.00 O ATOM 0 H GLU A 89 -4.541 0.668 -6.189 1.00 0.00 H new ATOM 0 HA GLU A 89 -5.332 -2.187 -6.303 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -4.726 -0.359 -8.634 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -5.572 -1.895 -8.646 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -7.386 -0.802 -7.241 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -6.570 0.728 -7.491 1.00 0.00 H new ATOM 1437 N VAL A 90 -3.052 -2.979 -6.678 1.00 0.00 N ATOM 1438 CA VAL A 90 -1.692 -3.469 -6.763 1.00 0.00 C ATOM 1439 C VAL A 90 -1.477 -4.261 -8.045 1.00 0.00 C ATOM 1440 O VAL A 90 -2.183 -5.235 -8.319 1.00 0.00 O ATOM 1441 CB VAL A 90 -1.340 -4.344 -5.544 1.00 0.00 C ATOM 1442 CG1 VAL A 90 0.083 -4.838 -5.633 1.00 0.00 C ATOM 1443 CG2 VAL A 90 -1.554 -3.570 -4.262 1.00 0.00 C ATOM 0 H VAL A 90 -3.743 -3.694 -6.449 1.00 0.00 H new ATOM 0 HA VAL A 90 -1.033 -2.601 -6.772 1.00 0.00 H new ATOM 0 HB VAL A 90 -2.001 -5.211 -5.541 1.00 0.00 H new ATOM 0 HG11 VAL A 90 0.310 -5.453 -4.762 1.00 0.00 H new ATOM 0 HG12 VAL A 90 0.206 -5.432 -6.539 1.00 0.00 H new ATOM 0 HG13 VAL A 90 0.763 -3.986 -5.662 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -1.301 -4.201 -3.410 1.00 0.00 H new ATOM 0 HG22 VAL A 90 -0.917 -2.686 -4.260 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -2.598 -3.265 -4.191 1.00 0.00 H new ATOM 1453 N TYR A 91 -0.503 -3.840 -8.833 1.00 0.00 N ATOM 1454 CA TYR A 91 -0.205 -4.487 -10.102 1.00 0.00 C ATOM 1455 C TYR A 91 1.177 -5.117 -10.080 1.00 0.00 C ATOM 1456 O TYR A 91 2.151 -4.485 -9.671 1.00 0.00 O ATOM 1457 CB TYR A 91 -0.284 -3.475 -11.241 1.00 0.00 C ATOM 1458 CG TYR A 91 -1.643 -2.843 -11.416 1.00 0.00 C ATOM 1459 CD1 TYR A 91 -1.993 -1.701 -10.710 1.00 0.00 C ATOM 1460 CD2 TYR A 91 -2.571 -3.381 -12.296 1.00 0.00 C ATOM 1461 CE1 TYR A 91 -3.226 -1.112 -10.877 1.00 0.00 C ATOM 1462 CE2 TYR A 91 -3.809 -2.798 -12.467 1.00 0.00 C ATOM 1463 CZ TYR A 91 -4.131 -1.663 -11.755 1.00 0.00 C ATOM 1464 OH TYR A 91 -5.360 -1.072 -11.930 1.00 0.00 O ATOM 0 H TYR A 91 0.100 -3.047 -8.615 1.00 0.00 H new ATOM 0 HA TYR A 91 -0.945 -5.272 -10.260 1.00 0.00 H new ATOM 0 HB2 TYR A 91 0.450 -2.688 -11.064 1.00 0.00 H new ATOM 0 HB3 TYR A 91 -0.004 -3.969 -12.171 1.00 0.00 H new ATOM 0 HD1 TYR A 91 -1.286 -1.267 -10.018 1.00 0.00 H new ATOM 0 HD2 TYR A 91 -2.320 -4.270 -12.856 1.00 0.00 H new ATOM 0 HE1 TYR A 91 -3.482 -0.222 -10.322 1.00 0.00 H new ATOM 0 HE2 TYR A 91 -4.522 -3.228 -13.155 1.00 0.00 H new ATOM 0 HH TYR A 91 -5.879 -1.585 -12.584 1.00 0.00 H new ATOM 1474 N GLN A 92 1.265 -6.360 -10.526 1.00 0.00 N ATOM 1475 CA GLN A 92 2.534 -7.084 -10.561 1.00 0.00 C ATOM 1476 C GLN A 92 3.329 -6.660 -11.774 1.00 0.00 C ATOM 1477 O GLN A 92 2.880 -6.847 -12.913 1.00 0.00 O ATOM 1478 CB GLN A 92 2.278 -8.602 -10.594 1.00 0.00 C ATOM 1479 CG GLN A 92 3.399 -9.459 -9.999 1.00 0.00 C ATOM 1480 CD GLN A 92 4.697 -9.402 -10.781 1.00 0.00 C ATOM 1481 OE1 GLN A 92 4.701 -9.243 -11.999 1.00 0.00 O ATOM 1482 NE2 GLN A 92 5.801 -9.540 -10.091 1.00 0.00 N ATOM 0 H GLN A 92 0.469 -6.895 -10.872 1.00 0.00 H new ATOM 0 HA GLN A 92 3.105 -6.848 -9.663 1.00 0.00 H new ATOM 0 HB2 GLN A 92 1.355 -8.812 -10.054 1.00 0.00 H new ATOM 0 HB3 GLN A 92 2.118 -8.906 -11.628 1.00 0.00 H new ATOM 0 HG2 GLN A 92 3.588 -9.133 -8.976 1.00 0.00 H new ATOM 0 HG3 GLN A 92 3.063 -10.495 -9.947 1.00 0.00 H new ATOM 0 HE21 GLN A 92 5.758 -9.670 -9.080 1.00 0.00 H new ATOM 0 HE22 GLN A 92 6.704 -9.517 -10.564 1.00 0.00 H new ATOM 1491 N GLU A 93 4.516 -6.091 -11.538 1.00 0.00 N ATOM 1492 CA GLU A 93 5.376 -5.617 -12.615 1.00 0.00 C ATOM 1493 C GLU A 93 6.595 -4.902 -12.042 1.00 0.00 C ATOM 1494 O GLU A 93 6.544 -4.355 -10.937 1.00 0.00 O ATOM 1495 CB GLU A 93 4.599 -4.667 -13.557 1.00 0.00 C ATOM 1496 CG GLU A 93 5.394 -4.173 -14.759 1.00 0.00 C ATOM 1497 CD GLU A 93 5.904 -5.295 -15.639 1.00 0.00 C ATOM 1498 OE1 GLU A 93 6.967 -5.868 -15.320 1.00 0.00 O ATOM 1499 OE2 GLU A 93 5.249 -5.605 -16.665 1.00 0.00 O ATOM 0 H GLU A 93 4.900 -5.949 -10.604 1.00 0.00 H new ATOM 0 HA GLU A 93 5.710 -6.480 -13.191 1.00 0.00 H new ATOM 0 HB2 GLU A 93 3.707 -5.181 -13.915 1.00 0.00 H new ATOM 0 HB3 GLU A 93 4.261 -3.804 -12.983 1.00 0.00 H new ATOM 0 HG2 GLU A 93 4.766 -3.510 -15.354 1.00 0.00 H new ATOM 0 HG3 GLU A 93 6.240 -3.581 -14.409 1.00 0.00 H new