USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=21 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 29 GLN :FLIP amide:sc= -1.28! C(o=-6.3!,f=-1.7!) USER MOD Set 1.2: A 55 GLN :FLIP amide:sc= -0.54 F(o=-3.7!,f=-1.7) USER MOD Set 1.3: A 92 GLN : amide:sc= 0.164 K(o=-1.7,f=-7) USER MOD Set 2.1: A 41 THR OG1 : rot -41:sc= 1.23 USER MOD Set 2.2: A 78 LYS NZ :NH3+ -165:sc= 0.829 (180deg=0) USER MOD Set 3.1: A 60 ASN : amide:sc= -0.416 K(o=-2.2,f=-8.3!) USER MOD Set 3.2: A 61 SER OG : rot 31:sc= -1.74! USER MOD Set 4.1: A 52 CYS SG : rot 77:sc= -3.25! USER MOD Set 4.2: A 59 MET CE :methyl 171:sc= -0.0804 (180deg=-0.304) USER MOD Single : A 23 LYS NZ :NH3+ -164:sc= 1.3 (180deg=1.16) USER MOD Single : A 25 LYS NZ :NH3+ -177:sc= 1.15 (180deg=1.07) USER MOD Single : A 31 SER OG : rot -44:sc= 0.826 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -1.2 K(o=-1.2,f=-2.1!) 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 -168:sc= -2.88 (180deg=-3.31) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -0.48 X(o=-0.48,f=-0.0044) USER MOD Single : A 45 LYS NZ :NH3+ 167:sc= 1.24 (180deg=1.16) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -119:sc= 0.0136 (180deg=-0.81) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 15:sc= -2.61 USER MOD Single : A 53 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 69 GLN :FLIP amide:sc= -0.745 F(o=-1.4,f=-0.74) USER MOD Single : A 74 ASN : amide:sc= -0.0413 X(o=-0.041,f=0) USER MOD Single : A 75 HIS : no HD1:sc= -1.78 K(o=-1.8,f=-3.4) USER MOD Single : A 76 THR OG1 : rot -100:sc= -0.74 USER MOD Single : A 82 MET CE :methyl 152:sc= -0.738 (180deg=-2.52) USER MOD Single : A 91 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 311 N ILE A 22 -3.951 9.301 7.411 1.00 0.00 N ATOM 312 CA ILE A 22 -5.159 8.743 6.843 1.00 0.00 C ATOM 313 C ILE A 22 -5.084 7.223 6.813 1.00 0.00 C ATOM 314 O ILE A 22 -4.052 6.625 7.114 1.00 0.00 O ATOM 315 CB ILE A 22 -5.445 9.274 5.420 1.00 0.00 C ATOM 316 CG1 ILE A 22 -4.394 8.770 4.439 1.00 0.00 C ATOM 317 CG2 ILE A 22 -5.500 10.798 5.422 1.00 0.00 C ATOM 318 CD1 ILE A 22 -4.623 9.221 3.012 1.00 0.00 C ATOM 0 HA ILE A 22 -5.980 9.059 7.486 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.416 8.898 5.098 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.412 9.113 4.765 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.377 7.681 4.467 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.702 11.156 4.413 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.293 11.133 6.091 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.545 11.196 5.764 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.834 8.823 2.374 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.590 8.856 2.666 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.610 10.310 2.968 1.00 0.00 H new ATOM 330 N LYS A 23 -6.173 6.603 6.470 1.00 0.00 N ATOM 331 CA LYS A 23 -6.243 5.155 6.416 1.00 0.00 C ATOM 332 C LYS A 23 -6.593 4.728 5.015 1.00 0.00 C ATOM 333 O LYS A 23 -7.353 5.394 4.348 1.00 0.00 O ATOM 334 CB LYS A 23 -7.313 4.645 7.386 1.00 0.00 C ATOM 335 CG LYS A 23 -7.133 5.128 8.818 1.00 0.00 C ATOM 336 CD LYS A 23 -8.446 5.633 9.412 1.00 0.00 C ATOM 337 CE LYS A 23 -8.976 6.843 8.644 1.00 0.00 C ATOM 338 NZ LYS A 23 -10.102 7.506 9.347 1.00 0.00 N ATOM 0 H LYS A 23 -7.041 7.076 6.218 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.277 4.737 6.700 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -8.293 4.960 7.028 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.306 3.555 7.378 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.745 4.314 9.431 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.391 5.926 8.842 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.187 4.834 9.392 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.295 5.901 10.458 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.168 7.560 8.498 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.304 6.527 7.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.601 8.136 8.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.762 6.785 9.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.734 8.063 10.145 1.00 0.00 H new ATOM 352 N LEU A 24 -6.014 3.657 4.546 1.00 0.00 N ATOM 353 CA LEU A 24 -6.350 3.154 3.225 1.00 0.00 C ATOM 354 C LEU A 24 -6.521 1.654 3.244 1.00 0.00 C ATOM 355 O LEU A 24 -6.077 0.966 4.178 1.00 0.00 O ATOM 356 CB LEU A 24 -5.312 3.562 2.167 1.00 0.00 C ATOM 357 CG LEU A 24 -5.213 5.057 1.857 1.00 0.00 C ATOM 358 CD1 LEU A 24 -4.190 5.718 2.752 1.00 0.00 C ATOM 359 CD2 LEU A 24 -4.875 5.287 0.393 1.00 0.00 C ATOM 0 H LEU A 24 -5.312 3.113 5.047 1.00 0.00 H new ATOM 0 HA LEU A 24 -7.299 3.611 2.945 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.333 3.215 2.497 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.542 3.035 1.241 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.185 5.510 2.053 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.134 6.781 2.517 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.483 5.592 3.794 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.215 5.259 2.591 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.810 6.358 0.198 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.919 4.818 0.162 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.653 4.851 -0.233 1.00 0.00 H new ATOM 371 N LYS A 25 -7.161 1.138 2.221 1.00 0.00 N ATOM 372 CA LYS A 25 -7.413 -0.273 2.116 1.00 0.00 C ATOM 373 C LYS A 25 -7.019 -0.778 0.746 1.00 0.00 C ATOM 374 O LYS A 25 -7.185 -0.092 -0.256 1.00 0.00 O ATOM 375 CB LYS A 25 -8.889 -0.560 2.403 1.00 0.00 C ATOM 376 CG LYS A 25 -9.268 -2.037 2.391 1.00 0.00 C ATOM 377 CD LYS A 25 -9.857 -2.475 1.057 1.00 0.00 C ATOM 378 CE LYS A 25 -11.144 -1.724 0.716 1.00 0.00 C ATOM 379 NZ LYS A 25 -12.267 -2.073 1.619 1.00 0.00 N ATOM 0 H LYS A 25 -7.520 1.687 1.440 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.808 -0.800 2.854 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.143 -0.142 3.377 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.496 -0.038 1.664 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.385 -2.638 2.610 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.990 -2.230 3.185 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.124 -2.311 0.267 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.061 -3.545 1.086 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.959 -0.651 0.771 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.428 -1.946 -0.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.127 -1.575 1.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.432 -3.099 1.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.031 -1.790 2.592 1.00 0.00 H new ATOM 393 N VAL A 26 -6.477 -1.962 0.708 1.00 0.00 N ATOM 394 CA VAL A 26 -6.056 -2.565 -0.538 1.00 0.00 C ATOM 395 C VAL A 26 -6.901 -3.778 -0.874 1.00 0.00 C ATOM 396 O VAL A 26 -7.295 -4.541 0.012 1.00 0.00 O ATOM 397 CB VAL A 26 -4.537 -2.942 -0.495 1.00 0.00 C ATOM 398 CG1 VAL A 26 -4.261 -4.304 -1.135 1.00 0.00 C ATOM 399 CG2 VAL A 26 -3.715 -1.867 -1.188 1.00 0.00 C ATOM 0 H VAL A 26 -6.312 -2.540 1.532 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.200 -1.827 -1.327 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.247 -3.009 0.554 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.194 -4.522 -1.081 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.816 -5.076 -0.602 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.576 -4.286 -2.178 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.660 -2.137 -1.153 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.033 -1.779 -2.227 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.862 -0.913 -0.681 1.00 0.00 H new ATOM 409 N ILE A 27 -7.196 -3.942 -2.151 1.00 0.00 N ATOM 410 CA ILE A 27 -7.907 -5.101 -2.625 1.00 0.00 C ATOM 411 C ILE A 27 -6.903 -6.000 -3.300 1.00 0.00 C ATOM 412 O ILE A 27 -6.306 -5.630 -4.306 1.00 0.00 O ATOM 413 CB ILE A 27 -9.032 -4.737 -3.625 1.00 0.00 C ATOM 414 CG1 ILE A 27 -10.096 -3.867 -2.944 1.00 0.00 C ATOM 415 CG2 ILE A 27 -9.663 -6.003 -4.208 1.00 0.00 C ATOM 416 CD1 ILE A 27 -10.821 -4.557 -1.807 1.00 0.00 C ATOM 0 H ILE A 27 -6.948 -3.274 -2.881 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.387 -5.592 -1.779 1.00 0.00 H new ATOM 0 HB ILE A 27 -8.594 -4.165 -4.443 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -9.622 -2.963 -2.563 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.826 -3.554 -3.690 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.451 -5.727 -4.908 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.901 -6.583 -4.729 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -10.087 -6.602 -3.402 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -11.556 -3.876 -1.378 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.326 -5.446 -2.184 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.103 -4.846 -1.040 1.00 0.00 H new ATOM 428 N GLY A 28 -6.698 -7.168 -2.746 1.00 0.00 N ATOM 429 CA GLY A 28 -5.699 -8.056 -3.257 1.00 0.00 C ATOM 430 C GLY A 28 -6.141 -8.797 -4.484 1.00 0.00 C ATOM 431 O GLY A 28 -7.280 -8.682 -4.929 1.00 0.00 O ATOM 0 H GLY A 28 -7.213 -7.522 -1.940 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.799 -7.486 -3.489 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -5.430 -8.775 -2.483 1.00 0.00 H new ATOM 435 N GLN A 29 -5.250 -9.608 -4.997 1.00 0.00 N ATOM 436 CA GLN A 29 -5.479 -10.370 -6.192 1.00 0.00 C ATOM 437 C GLN A 29 -6.413 -11.520 -5.865 1.00 0.00 C ATOM 438 O GLN A 29 -7.075 -12.090 -6.733 1.00 0.00 O ATOM 439 CB GLN A 29 -4.150 -10.912 -6.766 1.00 0.00 C ATOM 440 CG GLN A 29 -2.847 -10.214 -6.286 1.00 0.00 C ATOM 441 CD GLN A 29 -2.506 -10.470 -4.816 1.00 0.00 C ATOM 442 OE1 GLN A 29 -2.774 -9.488 -3.958 1.00 0.00 O flip ATOM 443 NE2 GLN A 29 -1.931 -11.494 -4.475 1.00 0.00 N flip ATOM 0 H GLN A 29 -4.329 -9.758 -4.585 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.929 -9.725 -6.947 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.079 -11.971 -6.519 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.194 -10.840 -7.853 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.017 -10.554 -6.905 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -2.944 -9.140 -6.444 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -1.742 -12.225 -5.160 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -1.640 -11.617 -3.505 1.00 0.00 H new ATOM 452 N ASP A 30 -6.445 -11.870 -4.589 1.00 0.00 N ATOM 453 CA ASP A 30 -7.339 -12.893 -4.081 1.00 0.00 C ATOM 454 C ASP A 30 -8.506 -12.210 -3.376 1.00 0.00 C ATOM 455 O ASP A 30 -9.280 -12.834 -2.657 1.00 0.00 O ATOM 456 CB ASP A 30 -6.580 -13.808 -3.106 1.00 0.00 C ATOM 457 CG ASP A 30 -7.385 -15.020 -2.664 1.00 0.00 C ATOM 458 OD1 ASP A 30 -7.690 -15.882 -3.516 1.00 0.00 O ATOM 459 OD2 ASP A 30 -7.692 -15.132 -1.455 1.00 0.00 O ATOM 0 H ASP A 30 -5.849 -11.450 -3.876 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.717 -13.505 -4.900 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.658 -14.146 -3.580 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -6.293 -13.231 -2.227 1.00 0.00 H new ATOM 464 N SER A 31 -8.611 -10.888 -3.594 1.00 0.00 N ATOM 465 CA SER A 31 -9.659 -10.053 -2.998 1.00 0.00 C ATOM 466 C SER A 31 -9.386 -9.836 -1.510 1.00 0.00 C ATOM 467 O SER A 31 -10.268 -9.441 -0.744 1.00 0.00 O ATOM 468 CB SER A 31 -11.063 -10.665 -3.230 1.00 0.00 C ATOM 469 OG SER A 31 -12.091 -9.837 -2.699 1.00 0.00 O ATOM 0 H SER A 31 -7.967 -10.370 -4.192 1.00 0.00 H new ATOM 0 HA SER A 31 -9.643 -9.081 -3.491 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.226 -10.808 -4.298 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.112 -11.650 -2.765 1.00 0.00 H new ATOM 0 HG SER A 31 -11.827 -9.516 -1.811 1.00 0.00 H new ATOM 475 N SER A 32 -8.147 -10.078 -1.103 1.00 0.00 N ATOM 476 CA SER A 32 -7.745 -9.894 0.277 1.00 0.00 C ATOM 477 C SER A 32 -7.710 -8.405 0.606 1.00 0.00 C ATOM 478 O SER A 32 -6.945 -7.649 0.010 1.00 0.00 O ATOM 479 CB SER A 32 -6.361 -10.521 0.514 1.00 0.00 C ATOM 480 OG SER A 32 -6.088 -10.679 1.902 1.00 0.00 O ATOM 0 H SER A 32 -7.401 -10.404 -1.717 1.00 0.00 H new ATOM 0 HA SER A 32 -8.467 -10.387 0.928 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.311 -11.491 0.020 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.594 -9.893 0.061 1.00 0.00 H new ATOM 0 HG SER A 32 -5.202 -11.081 2.017 1.00 0.00 H new ATOM 486 N GLU A 33 -8.552 -7.977 1.524 1.00 0.00 N ATOM 487 CA GLU A 33 -8.599 -6.586 1.909 1.00 0.00 C ATOM 488 C GLU A 33 -7.612 -6.311 3.011 1.00 0.00 C ATOM 489 O GLU A 33 -7.780 -6.764 4.145 1.00 0.00 O ATOM 490 CB GLU A 33 -9.990 -6.180 2.375 1.00 0.00 C ATOM 491 CG GLU A 33 -11.089 -6.415 1.364 1.00 0.00 C ATOM 492 CD GLU A 33 -12.396 -5.808 1.804 1.00 0.00 C ATOM 493 OE1 GLU A 33 -13.162 -6.484 2.511 1.00 0.00 O ATOM 494 OE2 GLU A 33 -12.658 -4.642 1.458 1.00 0.00 O ATOM 0 H GLU A 33 -9.214 -8.576 2.017 1.00 0.00 H new ATOM 0 HA GLU A 33 -8.342 -5.999 1.027 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -10.228 -6.731 3.285 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -9.976 -5.122 2.637 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -10.796 -5.990 0.404 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -11.219 -7.486 1.212 1.00 0.00 H new ATOM 501 N ILE A 34 -6.584 -5.581 2.695 1.00 0.00 N ATOM 502 CA ILE A 34 -5.591 -5.218 3.670 1.00 0.00 C ATOM 503 C ILE A 34 -5.885 -3.813 4.163 1.00 0.00 C ATOM 504 O ILE A 34 -6.258 -2.940 3.378 1.00 0.00 O ATOM 505 CB ILE A 34 -4.171 -5.269 3.067 1.00 0.00 C ATOM 506 CG1 ILE A 34 -3.925 -6.626 2.382 1.00 0.00 C ATOM 507 CG2 ILE A 34 -3.121 -5.017 4.143 1.00 0.00 C ATOM 508 CD1 ILE A 34 -3.942 -7.810 3.330 1.00 0.00 C ATOM 0 H ILE A 34 -6.407 -5.220 1.758 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.631 -5.929 4.496 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.089 -4.483 2.317 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.685 -6.777 1.615 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.961 -6.595 1.874 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.127 -5.057 3.698 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.281 -4.033 4.585 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.203 -5.780 4.917 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.761 -8.727 2.770 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.163 -7.685 4.082 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.914 -7.870 3.820 1.00 0.00 H new ATOM 520 N HIS A 35 -5.742 -3.583 5.450 1.00 0.00 N ATOM 521 CA HIS A 35 -6.020 -2.278 6.025 1.00 0.00 C ATOM 522 C HIS A 35 -4.769 -1.728 6.667 1.00 0.00 C ATOM 523 O HIS A 35 -4.094 -2.424 7.426 1.00 0.00 O ATOM 524 CB HIS A 35 -7.122 -2.368 7.074 1.00 0.00 C ATOM 525 CG HIS A 35 -8.502 -2.471 6.520 1.00 0.00 C ATOM 526 ND1 HIS A 35 -9.564 -1.774 7.040 1.00 0.00 N ATOM 527 CD2 HIS A 35 -9.000 -3.207 5.500 1.00 0.00 C ATOM 528 CE1 HIS A 35 -10.655 -2.073 6.377 1.00 0.00 C ATOM 529 NE2 HIS A 35 -10.346 -2.943 5.434 1.00 0.00 N ATOM 0 H HIS A 35 -5.434 -4.284 6.124 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.351 -1.617 5.224 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.933 -3.236 7.706 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.067 -1.488 7.715 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -8.444 -3.875 4.859 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -11.640 -1.675 6.570 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.999 -3.352 4.766 1.00 0.00 H new ATOM 538 N PHE A 36 -4.452 -0.493 6.370 1.00 0.00 N ATOM 539 CA PHE A 36 -3.253 0.133 6.901 1.00 0.00 C ATOM 540 C PHE A 36 -3.474 1.619 7.129 1.00 0.00 C ATOM 541 O PHE A 36 -4.517 2.176 6.759 1.00 0.00 O ATOM 542 CB PHE A 36 -2.068 -0.103 5.949 1.00 0.00 C ATOM 543 CG PHE A 36 -2.483 -0.172 4.516 1.00 0.00 C ATOM 544 CD1 PHE A 36 -2.744 0.975 3.801 1.00 0.00 C ATOM 545 CD2 PHE A 36 -2.638 -1.397 3.892 1.00 0.00 C ATOM 546 CE1 PHE A 36 -3.150 0.899 2.490 1.00 0.00 C ATOM 547 CE2 PHE A 36 -3.046 -1.472 2.587 1.00 0.00 C ATOM 548 CZ PHE A 36 -3.302 -0.323 1.886 1.00 0.00 C ATOM 0 H PHE A 36 -5.007 0.107 5.760 1.00 0.00 H new ATOM 0 HA PHE A 36 -3.022 -0.322 7.864 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.342 0.700 6.074 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.567 -1.032 6.223 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.629 1.940 4.273 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.435 -2.305 4.441 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.350 1.803 1.934 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.166 -2.434 2.112 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.624 -0.380 0.857 1.00 0.00 H new ATOM 558 N LYS A 37 -2.500 2.262 7.733 1.00 0.00 N ATOM 559 CA LYS A 37 -2.589 3.676 8.028 1.00 0.00 C ATOM 560 C LYS A 37 -1.303 4.398 7.649 1.00 0.00 C ATOM 561 O LYS A 37 -0.219 4.074 8.142 1.00 0.00 O ATOM 562 CB LYS A 37 -2.938 3.906 9.509 1.00 0.00 C ATOM 563 CG LYS A 37 -2.041 3.165 10.500 1.00 0.00 C ATOM 564 CD LYS A 37 -2.369 3.538 11.945 1.00 0.00 C ATOM 565 CE LYS A 37 -3.787 3.130 12.334 1.00 0.00 C ATOM 566 NZ LYS A 37 -4.151 3.616 13.690 1.00 0.00 N ATOM 0 H LYS A 37 -1.629 1.824 8.032 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.394 4.095 7.424 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.883 4.974 9.719 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.971 3.601 9.676 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.160 2.090 10.365 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.997 3.399 10.292 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.657 3.056 12.614 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.252 4.614 12.077 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.492 3.528 11.604 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.874 2.044 12.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.121 3.318 13.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.494 3.216 14.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.093 4.654 13.714 1.00 0.00 H new ATOM 580 N VAL A 38 -1.422 5.370 6.758 1.00 0.00 N ATOM 581 CA VAL A 38 -0.282 6.152 6.288 1.00 0.00 C ATOM 582 C VAL A 38 -0.677 7.622 6.202 1.00 0.00 C ATOM 583 O VAL A 38 -1.855 7.951 6.201 1.00 0.00 O ATOM 584 CB VAL A 38 0.225 5.672 4.893 1.00 0.00 C ATOM 585 CG1 VAL A 38 0.625 4.202 4.926 1.00 0.00 C ATOM 586 CG2 VAL A 38 -0.824 5.913 3.818 1.00 0.00 C ATOM 0 H VAL A 38 -2.311 5.641 6.338 1.00 0.00 H new ATOM 0 HA VAL A 38 0.530 6.015 7.002 1.00 0.00 H new ATOM 0 HB VAL A 38 1.110 6.259 4.647 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.974 3.898 3.939 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.424 4.059 5.654 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.236 3.597 5.209 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.444 5.569 2.856 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -1.732 5.364 4.067 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.048 6.978 3.760 1.00 0.00 H new ATOM 596 N LYS A 39 0.285 8.514 6.142 1.00 0.00 N ATOM 597 CA LYS A 39 -0.032 9.923 6.068 1.00 0.00 C ATOM 598 C LYS A 39 -0.247 10.362 4.611 1.00 0.00 C ATOM 599 O LYS A 39 0.152 9.670 3.681 1.00 0.00 O ATOM 600 CB LYS A 39 1.061 10.750 6.725 1.00 0.00 C ATOM 601 CG LYS A 39 0.607 12.141 7.066 1.00 0.00 C ATOM 602 CD LYS A 39 1.722 12.990 7.594 1.00 0.00 C ATOM 603 CE LYS A 39 1.221 14.387 7.866 1.00 0.00 C ATOM 604 NZ LYS A 39 0.466 14.475 9.140 1.00 0.00 N ATOM 0 H LYS A 39 1.281 8.294 6.143 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.963 10.092 6.610 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.395 10.248 7.633 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.920 10.806 6.057 1.00 0.00 H new ATOM 0 HG2 LYS A 39 0.185 12.611 6.178 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.190 12.089 7.808 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.121 12.553 8.509 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.539 13.021 6.873 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.067 15.074 7.899 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.581 14.708 7.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.142 15.453 9.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -0.356 13.840 9.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.083 14.195 9.929 1.00 0.00 H new ATOM 618 N MET A 40 -0.872 11.526 4.413 1.00 0.00 N ATOM 619 CA MET A 40 -1.174 12.023 3.070 1.00 0.00 C ATOM 620 C MET A 40 0.073 12.355 2.272 1.00 0.00 C ATOM 621 O MET A 40 0.164 12.044 1.087 1.00 0.00 O ATOM 622 CB MET A 40 -2.072 13.265 3.133 1.00 0.00 C ATOM 623 CG MET A 40 -3.527 12.972 3.456 1.00 0.00 C ATOM 624 SD MET A 40 -4.611 13.144 2.018 1.00 0.00 S ATOM 625 CE MET A 40 -3.835 12.027 0.854 1.00 0.00 C ATOM 0 H MET A 40 -1.178 12.141 5.167 1.00 0.00 H new ATOM 0 HA MET A 40 -1.695 11.212 2.561 1.00 0.00 H new ATOM 0 HB2 MET A 40 -1.676 13.947 3.885 1.00 0.00 H new ATOM 0 HB3 MET A 40 -2.022 13.783 2.175 1.00 0.00 H new ATOM 0 HG2 MET A 40 -3.610 11.959 3.849 1.00 0.00 H new ATOM 0 HG3 MET A 40 -3.863 13.648 4.242 1.00 0.00 H new ATOM 0 HE1 MET A 40 -4.258 12.184 -0.138 1.00 0.00 H new ATOM 0 HE2 MET A 40 -2.762 12.219 0.826 1.00 0.00 H new ATOM 0 HE3 MET A 40 -4.012 10.997 1.165 1.00 0.00 H new ATOM 635 N THR A 41 1.040 12.973 2.912 1.00 0.00 N ATOM 636 CA THR A 41 2.224 13.428 2.213 1.00 0.00 C ATOM 637 C THR A 41 3.382 12.419 2.317 1.00 0.00 C ATOM 638 O THR A 41 4.527 12.725 1.970 1.00 0.00 O ATOM 639 CB THR A 41 2.666 14.820 2.734 1.00 0.00 C ATOM 640 OG1 THR A 41 3.664 15.388 1.870 1.00 0.00 O ATOM 641 CG2 THR A 41 3.208 14.717 4.152 1.00 0.00 C ATOM 0 H THR A 41 1.032 13.172 3.912 1.00 0.00 H new ATOM 0 HA THR A 41 1.962 13.514 1.158 1.00 0.00 H new ATOM 0 HB THR A 41 1.792 15.471 2.740 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.292 14.689 1.592 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.512 15.705 4.498 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.433 14.325 4.810 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.068 14.047 4.165 1.00 0.00 H new ATOM 649 N THR A 42 3.087 11.211 2.763 1.00 0.00 N ATOM 650 CA THR A 42 4.117 10.198 2.885 1.00 0.00 C ATOM 651 C THR A 42 4.198 9.391 1.591 1.00 0.00 C ATOM 652 O THR A 42 3.272 9.415 0.774 1.00 0.00 O ATOM 653 CB THR A 42 3.857 9.249 4.091 1.00 0.00 C ATOM 654 OG1 THR A 42 5.084 8.632 4.509 1.00 0.00 O ATOM 655 CG2 THR A 42 2.851 8.160 3.735 1.00 0.00 C ATOM 0 H THR A 42 2.153 10.911 3.044 1.00 0.00 H new ATOM 0 HA THR A 42 5.066 10.704 3.065 1.00 0.00 H new ATOM 0 HB THR A 42 3.448 9.853 4.901 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.909 8.039 5.269 1.00 0.00 H new ATOM 0 HG21 THR A 42 2.692 7.515 4.599 1.00 0.00 H new ATOM 0 HG22 THR A 42 1.905 8.619 3.446 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.235 7.567 2.905 1.00 0.00 H new ATOM 663 N HIS A 43 5.296 8.692 1.388 1.00 0.00 N ATOM 664 CA HIS A 43 5.470 7.895 0.193 1.00 0.00 C ATOM 665 C HIS A 43 4.643 6.620 0.246 1.00 0.00 C ATOM 666 O HIS A 43 4.563 5.946 1.272 1.00 0.00 O ATOM 667 CB HIS A 43 6.946 7.571 -0.052 1.00 0.00 C ATOM 668 CG HIS A 43 7.729 8.704 -0.646 1.00 0.00 C ATOM 669 ND1 HIS A 43 9.101 8.704 -0.742 1.00 0.00 N ATOM 670 CD2 HIS A 43 7.319 9.867 -1.204 1.00 0.00 C ATOM 671 CE1 HIS A 43 9.500 9.812 -1.332 1.00 0.00 C ATOM 672 NE2 HIS A 43 8.438 10.534 -1.623 1.00 0.00 N ATOM 0 H HIS A 43 6.082 8.660 2.037 1.00 0.00 H new ATOM 0 HA HIS A 43 5.111 8.492 -0.645 1.00 0.00 H new ATOM 0 HB2 HIS A 43 7.406 7.282 0.893 1.00 0.00 H new ATOM 0 HB3 HIS A 43 7.013 6.709 -0.716 1.00 0.00 H new ATOM 0 HD2 HIS A 43 6.298 10.206 -1.301 1.00 0.00 H new ATOM 0 HE1 HIS A 43 10.524 10.082 -1.542 1.00 0.00 H new ATOM 0 HE2 HIS A 43 8.448 11.443 -2.086 1.00 0.00 H new ATOM 681 N LEU A 44 4.046 6.290 -0.883 1.00 0.00 N ATOM 682 CA LEU A 44 3.190 5.115 -1.037 1.00 0.00 C ATOM 683 C LEU A 44 4.022 3.848 -0.923 1.00 0.00 C ATOM 684 O LEU A 44 3.499 2.757 -0.737 1.00 0.00 O ATOM 685 CB LEU A 44 2.516 5.165 -2.422 1.00 0.00 C ATOM 686 CG LEU A 44 1.010 4.868 -2.497 1.00 0.00 C ATOM 687 CD1 LEU A 44 0.703 3.449 -2.081 1.00 0.00 C ATOM 688 CD2 LEU A 44 0.226 5.847 -1.656 1.00 0.00 C ATOM 0 H LEU A 44 4.140 6.837 -1.739 1.00 0.00 H new ATOM 0 HA LEU A 44 2.432 5.112 -0.254 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.683 6.158 -2.840 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.030 4.456 -3.070 1.00 0.00 H new ATOM 0 HG LEU A 44 0.706 4.984 -3.537 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.371 3.275 -2.146 1.00 0.00 H new ATOM 0 HD12 LEU A 44 1.224 2.756 -2.741 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.034 3.291 -1.055 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.837 5.616 -1.725 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.547 5.772 -0.617 1.00 0.00 H new ATOM 0 HD23 LEU A 44 0.402 6.860 -2.018 1.00 0.00 H new ATOM 700 N LYS A 45 5.332 4.006 -1.032 1.00 0.00 N ATOM 701 CA LYS A 45 6.260 2.891 -0.989 1.00 0.00 C ATOM 702 C LYS A 45 6.068 2.021 0.250 1.00 0.00 C ATOM 703 O LYS A 45 6.000 0.802 0.147 1.00 0.00 O ATOM 704 CB LYS A 45 7.699 3.396 -1.092 1.00 0.00 C ATOM 705 CG LYS A 45 8.121 4.363 0.009 1.00 0.00 C ATOM 706 CD LYS A 45 8.855 3.646 1.137 1.00 0.00 C ATOM 707 CE LYS A 45 10.157 3.025 0.659 1.00 0.00 C ATOM 708 NZ LYS A 45 10.695 2.059 1.644 1.00 0.00 N ATOM 0 H LYS A 45 5.781 4.914 -1.153 1.00 0.00 H new ATOM 0 HA LYS A 45 6.048 2.255 -1.849 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.371 2.538 -1.079 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.828 3.888 -2.056 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.765 5.135 -0.412 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.241 4.866 0.409 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.063 4.352 1.941 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.213 2.869 1.552 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.992 2.521 -0.293 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.891 3.811 0.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 11.451 1.497 1.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.079 2.574 2.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.933 1.426 1.961 1.00 0.00 H new ATOM 722 N LYS A 46 5.939 2.654 1.415 1.00 0.00 N ATOM 723 CA LYS A 46 5.782 1.933 2.672 1.00 0.00 C ATOM 724 C LYS A 46 4.465 1.180 2.694 1.00 0.00 C ATOM 725 O LYS A 46 4.341 0.138 3.313 1.00 0.00 O ATOM 726 CB LYS A 46 5.859 2.904 3.855 1.00 0.00 C ATOM 727 CG LYS A 46 4.838 4.033 3.793 1.00 0.00 C ATOM 728 CD LYS A 46 4.956 4.970 4.983 1.00 0.00 C ATOM 729 CE LYS A 46 4.647 4.256 6.287 1.00 0.00 C ATOM 730 NZ LYS A 46 4.704 5.174 7.442 1.00 0.00 N ATOM 0 H LYS A 46 5.940 3.669 1.512 1.00 0.00 H new ATOM 0 HA LYS A 46 6.594 1.211 2.759 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.714 2.346 4.780 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.860 3.334 3.895 1.00 0.00 H new ATOM 0 HG2 LYS A 46 4.977 4.598 2.871 1.00 0.00 H new ATOM 0 HG3 LYS A 46 3.833 3.612 3.761 1.00 0.00 H new ATOM 0 HD2 LYS A 46 5.964 5.383 5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 46 4.272 5.809 4.856 1.00 0.00 H new ATOM 0 HE2 LYS A 46 3.656 3.806 6.229 1.00 0.00 H new ATOM 0 HE3 LYS A 46 5.358 3.443 6.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 4.487 4.649 8.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 5.657 5.584 7.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 4.008 5.936 7.315 1.00 0.00 H new ATOM 744 N LEU A 47 3.496 1.715 1.991 1.00 0.00 N ATOM 745 CA LEU A 47 2.174 1.139 1.905 1.00 0.00 C ATOM 746 C LEU A 47 2.208 -0.116 1.031 1.00 0.00 C ATOM 747 O LEU A 47 1.662 -1.163 1.396 1.00 0.00 O ATOM 748 CB LEU A 47 1.231 2.198 1.314 1.00 0.00 C ATOM 749 CG LEU A 47 -0.271 1.886 1.270 1.00 0.00 C ATOM 750 CD1 LEU A 47 -1.060 3.176 1.093 1.00 0.00 C ATOM 751 CD2 LEU A 47 -0.603 0.921 0.133 1.00 0.00 C ATOM 0 H LEU A 47 3.604 2.576 1.454 1.00 0.00 H new ATOM 0 HA LEU A 47 1.818 0.844 2.892 1.00 0.00 H new ATOM 0 HB2 LEU A 47 1.364 3.118 1.884 1.00 0.00 H new ATOM 0 HB3 LEU A 47 1.558 2.404 0.295 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.546 1.412 2.212 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.126 2.949 1.062 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.855 3.845 1.929 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -0.765 3.658 0.161 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.674 0.719 0.128 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.313 1.366 -0.819 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.059 -0.012 0.277 1.00 0.00 H new ATOM 763 N LYS A 48 2.865 -0.009 -0.124 1.00 0.00 N ATOM 764 CA LYS A 48 2.967 -1.122 -1.074 1.00 0.00 C ATOM 765 C LYS A 48 3.618 -2.323 -0.407 1.00 0.00 C ATOM 766 O LYS A 48 3.116 -3.442 -0.469 1.00 0.00 O ATOM 767 CB LYS A 48 3.811 -0.727 -2.292 1.00 0.00 C ATOM 768 CG LYS A 48 3.491 0.635 -2.872 1.00 0.00 C ATOM 769 CD LYS A 48 4.657 1.171 -3.702 1.00 0.00 C ATOM 770 CE LYS A 48 4.803 0.441 -5.019 1.00 0.00 C ATOM 771 NZ LYS A 48 6.104 0.737 -5.680 1.00 0.00 N ATOM 0 H LYS A 48 3.338 0.842 -0.428 1.00 0.00 H new ATOM 0 HA LYS A 48 1.957 -1.373 -1.399 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.863 -0.748 -2.009 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.675 -1.479 -3.070 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.599 0.567 -3.495 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.265 1.332 -2.065 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.507 2.234 -3.892 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.581 1.076 -3.131 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.718 -0.632 -4.850 1.00 0.00 H new ATOM 0 HE3 LYS A 48 3.986 0.724 -5.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.931 1.184 -6.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 6.659 1.382 -5.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 6.632 -0.148 -5.818 1.00 0.00 H new ATOM 785 N GLU A 49 4.729 -2.076 0.251 1.00 0.00 N ATOM 786 CA GLU A 49 5.470 -3.133 0.914 1.00 0.00 C ATOM 787 C GLU A 49 4.722 -3.633 2.152 1.00 0.00 C ATOM 788 O GLU A 49 4.794 -4.810 2.501 1.00 0.00 O ATOM 789 CB GLU A 49 6.891 -2.667 1.275 1.00 0.00 C ATOM 790 CG GLU A 49 6.944 -1.329 1.994 1.00 0.00 C ATOM 791 CD GLU A 49 8.306 -1.022 2.586 1.00 0.00 C ATOM 792 OE1 GLU A 49 8.705 -1.717 3.548 1.00 0.00 O ATOM 793 OE2 GLU A 49 8.977 -0.070 2.120 1.00 0.00 O ATOM 0 H GLU A 49 5.143 -1.148 0.343 1.00 0.00 H new ATOM 0 HA GLU A 49 5.560 -3.968 0.219 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.361 -3.423 1.904 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.482 -2.600 0.362 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.672 -0.538 1.296 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.199 -1.322 2.790 1.00 0.00 H new ATOM 800 N SER A 50 3.975 -2.740 2.799 1.00 0.00 N ATOM 801 CA SER A 50 3.215 -3.085 3.995 1.00 0.00 C ATOM 802 C SER A 50 2.111 -4.086 3.679 1.00 0.00 C ATOM 803 O SER A 50 1.944 -5.087 4.377 1.00 0.00 O ATOM 804 CB SER A 50 2.611 -1.828 4.627 1.00 0.00 C ATOM 805 OG SER A 50 1.898 -2.126 5.825 1.00 0.00 O ATOM 0 H SER A 50 3.881 -1.766 2.511 1.00 0.00 H new ATOM 0 HA SER A 50 3.904 -3.546 4.703 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.405 -1.114 4.845 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.939 -1.350 3.914 1.00 0.00 H new ATOM 0 HG SER A 50 1.528 -1.299 6.200 1.00 0.00 H new ATOM 811 N TYR A 51 1.371 -3.851 2.612 1.00 0.00 N ATOM 812 CA TYR A 51 0.273 -4.731 2.291 1.00 0.00 C ATOM 813 C TYR A 51 0.790 -6.031 1.675 1.00 0.00 C ATOM 814 O TYR A 51 0.216 -7.101 1.883 1.00 0.00 O ATOM 815 CB TYR A 51 -0.772 -4.037 1.388 1.00 0.00 C ATOM 816 CG TYR A 51 -0.513 -4.127 -0.103 1.00 0.00 C ATOM 817 CD1 TYR A 51 -0.902 -5.249 -0.820 1.00 0.00 C ATOM 818 CD2 TYR A 51 0.098 -3.093 -0.793 1.00 0.00 C ATOM 819 CE1 TYR A 51 -0.687 -5.341 -2.173 1.00 0.00 C ATOM 820 CE2 TYR A 51 0.319 -3.179 -2.155 1.00 0.00 C ATOM 821 CZ TYR A 51 -0.076 -4.304 -2.837 1.00 0.00 C ATOM 822 OH TYR A 51 0.142 -4.393 -4.187 1.00 0.00 O ATOM 0 H TYR A 51 1.509 -3.073 1.967 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.240 -4.984 3.219 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -1.750 -4.471 1.595 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -0.825 -2.984 1.667 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -1.384 -6.066 -0.304 1.00 0.00 H new ATOM 0 HD2 TYR A 51 0.406 -2.206 -0.259 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.996 -6.224 -2.713 1.00 0.00 H new ATOM 0 HE2 TYR A 51 0.799 -2.366 -2.680 1.00 0.00 H new ATOM 0 HH TYR A 51 -0.395 -5.125 -4.557 1.00 0.00 H new ATOM 832 N CYS A 52 1.897 -5.946 0.934 1.00 0.00 N ATOM 833 CA CYS A 52 2.485 -7.124 0.309 1.00 0.00 C ATOM 834 C CYS A 52 2.961 -8.098 1.358 1.00 0.00 C ATOM 835 O CYS A 52 2.715 -9.308 1.266 1.00 0.00 O ATOM 836 CB CYS A 52 3.645 -6.739 -0.603 1.00 0.00 C ATOM 837 SG CYS A 52 3.151 -5.857 -2.097 1.00 0.00 S ATOM 0 H CYS A 52 2.399 -5.077 0.755 1.00 0.00 H new ATOM 0 HA CYS A 52 1.713 -7.600 -0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.343 -6.117 -0.042 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.183 -7.643 -0.889 1.00 0.00 H new ATOM 0 HG CYS A 52 2.874 -4.622 -1.800 1.00 0.00 H new ATOM 843 N GLN A 53 3.620 -7.578 2.381 1.00 0.00 N ATOM 844 CA GLN A 53 4.128 -8.417 3.440 1.00 0.00 C ATOM 845 C GLN A 53 2.976 -9.017 4.237 1.00 0.00 C ATOM 846 O GLN A 53 3.074 -10.139 4.730 1.00 0.00 O ATOM 847 CB GLN A 53 5.089 -7.649 4.361 1.00 0.00 C ATOM 848 CG GLN A 53 4.443 -6.502 5.113 1.00 0.00 C ATOM 849 CD GLN A 53 5.404 -5.772 6.023 1.00 0.00 C ATOM 850 OE1 GLN A 53 6.603 -5.694 5.753 1.00 0.00 O ATOM 851 NE2 GLN A 53 4.884 -5.222 7.099 1.00 0.00 N ATOM 0 H GLN A 53 3.812 -6.583 2.495 1.00 0.00 H new ATOM 0 HA GLN A 53 4.696 -9.227 2.982 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.519 -8.345 5.081 1.00 0.00 H new ATOM 0 HB3 GLN A 53 5.913 -7.259 3.764 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.024 -5.796 4.396 1.00 0.00 H new ATOM 0 HG3 GLN A 53 3.612 -6.886 5.705 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.885 -5.311 7.285 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.480 -4.707 7.747 1.00 0.00 H new ATOM 860 N ARG A 54 1.869 -8.260 4.374 1.00 0.00 N ATOM 861 CA ARG A 54 0.678 -8.758 5.064 1.00 0.00 C ATOM 862 C ARG A 54 0.167 -10.032 4.418 1.00 0.00 C ATOM 863 O ARG A 54 -0.279 -10.954 5.100 1.00 0.00 O ATOM 864 CB ARG A 54 -0.429 -7.699 5.057 1.00 0.00 C ATOM 865 CG ARG A 54 -0.194 -6.529 5.994 1.00 0.00 C ATOM 866 CD ARG A 54 -0.338 -6.939 7.445 1.00 0.00 C ATOM 867 NE ARG A 54 -0.178 -5.801 8.351 1.00 0.00 N ATOM 868 CZ ARG A 54 -1.007 -5.516 9.359 1.00 0.00 C ATOM 869 NH1 ARG A 54 -2.093 -6.256 9.563 1.00 0.00 N ATOM 870 NH2 ARG A 54 -0.759 -4.477 10.154 1.00 0.00 N ATOM 0 H ARG A 54 1.782 -7.309 4.016 1.00 0.00 H new ATOM 0 HA ARG A 54 0.959 -8.977 6.094 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -0.541 -7.317 4.042 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -1.372 -8.177 5.324 1.00 0.00 H new ATOM 0 HG2 ARG A 54 0.804 -6.123 5.827 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.904 -5.733 5.768 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -1.318 -7.391 7.599 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.405 -7.700 7.683 1.00 0.00 H new ATOM 0 HE ARG A 54 0.620 -5.184 8.203 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -2.296 -7.045 8.949 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -2.723 -6.035 10.334 1.00 0.00 H new ATOM 0 HH21 ARG A 54 0.065 -3.897 9.994 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -1.393 -4.261 10.923 1.00 0.00 H new ATOM 884 N GLN A 55 0.238 -10.087 3.097 1.00 0.00 N ATOM 885 CA GLN A 55 -0.223 -11.249 2.354 1.00 0.00 C ATOM 886 C GLN A 55 0.834 -12.334 2.334 1.00 0.00 C ATOM 887 O GLN A 55 0.528 -13.515 2.153 1.00 0.00 O ATOM 888 CB GLN A 55 -0.558 -10.846 0.929 1.00 0.00 C ATOM 889 CG GLN A 55 -1.782 -9.965 0.811 1.00 0.00 C ATOM 890 CD GLN A 55 -1.697 -9.007 -0.358 1.00 0.00 C ATOM 891 OE1 GLN A 55 -0.508 -8.482 -0.599 1.00 0.00 O flip ATOM 892 NE2 GLN A 55 -2.697 -8.711 -1.013 1.00 0.00 N flip ATOM 0 H GLN A 55 0.612 -9.337 2.516 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.113 -11.639 2.848 1.00 0.00 H new ATOM 0 HB2 GLN A 55 0.296 -10.323 0.500 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -0.712 -11.746 0.334 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.667 -10.591 0.699 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -1.907 -9.397 1.733 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -3.596 -9.140 -0.793 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.626 -8.037 -1.775 1.00 0.00 H new ATOM 901 N GLY A 56 2.078 -11.950 2.538 1.00 0.00 N ATOM 902 CA GLY A 56 3.153 -12.913 2.534 1.00 0.00 C ATOM 903 C GLY A 56 3.626 -13.225 1.130 1.00 0.00 C ATOM 904 O GLY A 56 4.114 -14.322 0.856 1.00 0.00 O ATOM 0 H GLY A 56 2.365 -10.986 2.707 1.00 0.00 H new ATOM 0 HA2 GLY A 56 3.987 -12.529 3.121 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.820 -13.831 3.017 1.00 0.00 H new ATOM 908 N VAL A 57 3.496 -12.260 0.231 1.00 0.00 N ATOM 909 CA VAL A 57 3.890 -12.456 -1.157 1.00 0.00 C ATOM 910 C VAL A 57 4.871 -11.375 -1.595 1.00 0.00 C ATOM 911 O VAL A 57 4.856 -10.260 -1.064 1.00 0.00 O ATOM 912 CB VAL A 57 2.664 -12.447 -2.116 1.00 0.00 C ATOM 913 CG1 VAL A 57 1.691 -13.564 -1.776 1.00 0.00 C ATOM 914 CG2 VAL A 57 1.962 -11.100 -2.089 1.00 0.00 C ATOM 0 H VAL A 57 3.121 -11.334 0.437 1.00 0.00 H new ATOM 0 HA VAL A 57 4.367 -13.434 -1.214 1.00 0.00 H new ATOM 0 HB VAL A 57 3.035 -12.619 -3.126 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.845 -13.532 -2.463 1.00 0.00 H new ATOM 0 HG12 VAL A 57 2.195 -14.526 -1.866 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.333 -13.437 -0.754 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.109 -11.120 -2.768 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.616 -10.891 -1.077 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.657 -10.321 -2.403 1.00 0.00 H new ATOM 924 N PRO A 58 5.757 -11.696 -2.545 1.00 0.00 N ATOM 925 CA PRO A 58 6.702 -10.732 -3.083 1.00 0.00 C ATOM 926 C PRO A 58 6.013 -9.688 -3.957 1.00 0.00 C ATOM 927 O PRO A 58 5.003 -9.965 -4.617 1.00 0.00 O ATOM 928 CB PRO A 58 7.662 -11.579 -3.912 1.00 0.00 C ATOM 929 CG PRO A 58 6.885 -12.795 -4.273 1.00 0.00 C ATOM 930 CD PRO A 58 5.919 -13.030 -3.147 1.00 0.00 C ATOM 0 HA PRO A 58 7.201 -10.168 -2.295 1.00 0.00 H new ATOM 0 HB2 PRO A 58 7.994 -11.044 -4.802 1.00 0.00 H new ATOM 0 HB3 PRO A 58 8.555 -11.835 -3.342 1.00 0.00 H new ATOM 0 HG2 PRO A 58 6.356 -12.652 -5.215 1.00 0.00 H new ATOM 0 HG3 PRO A 58 7.545 -13.653 -4.404 1.00 0.00 H new ATOM 0 HD2 PRO A 58 4.970 -13.424 -3.509 1.00 0.00 H new ATOM 0 HD3 PRO A 58 6.309 -13.750 -2.428 1.00 0.00 H new ATOM 938 N MET A 59 6.576 -8.496 -3.984 1.00 0.00 N ATOM 939 CA MET A 59 6.010 -7.368 -4.725 1.00 0.00 C ATOM 940 C MET A 59 6.127 -7.567 -6.241 1.00 0.00 C ATOM 941 O MET A 59 5.598 -6.788 -7.026 1.00 0.00 O ATOM 942 CB MET A 59 6.690 -6.065 -4.296 1.00 0.00 C ATOM 943 CG MET A 59 6.642 -5.828 -2.793 1.00 0.00 C ATOM 944 SD MET A 59 7.491 -4.323 -2.276 1.00 0.00 S ATOM 945 CE MET A 59 6.319 -3.081 -2.795 1.00 0.00 C ATOM 0 H MET A 59 7.442 -8.274 -3.493 1.00 0.00 H new ATOM 0 HA MET A 59 4.948 -7.310 -4.488 1.00 0.00 H new ATOM 0 HB2 MET A 59 7.730 -6.082 -4.621 1.00 0.00 H new ATOM 0 HB3 MET A 59 6.211 -5.228 -4.804 1.00 0.00 H new ATOM 0 HG2 MET A 59 5.601 -5.776 -2.474 1.00 0.00 H new ATOM 0 HG3 MET A 59 7.089 -6.682 -2.284 1.00 0.00 H new ATOM 0 HE1 MET A 59 6.622 -2.109 -2.405 1.00 0.00 H new ATOM 0 HE2 MET A 59 6.289 -3.041 -3.884 1.00 0.00 H new ATOM 0 HE3 MET A 59 5.329 -3.333 -2.414 1.00 0.00 H new ATOM 955 N ASN A 60 6.836 -8.609 -6.648 1.00 0.00 N ATOM 956 CA ASN A 60 7.014 -8.923 -8.066 1.00 0.00 C ATOM 957 C ASN A 60 5.895 -9.834 -8.569 1.00 0.00 C ATOM 958 O ASN A 60 5.739 -10.056 -9.765 1.00 0.00 O ATOM 959 CB ASN A 60 8.386 -9.591 -8.297 1.00 0.00 C ATOM 960 CG ASN A 60 8.578 -10.893 -7.508 1.00 0.00 C ATOM 961 OD1 ASN A 60 7.636 -11.656 -7.280 1.00 0.00 O ATOM 962 ND2 ASN A 60 9.794 -11.144 -7.079 1.00 0.00 N ATOM 0 H ASN A 60 7.302 -9.258 -6.015 1.00 0.00 H new ATOM 0 HA ASN A 60 6.974 -7.990 -8.628 1.00 0.00 H new ATOM 0 HB2 ASN A 60 8.504 -9.800 -9.360 1.00 0.00 H new ATOM 0 HB3 ASN A 60 9.173 -8.889 -8.021 1.00 0.00 H new ATOM 0 HD21 ASN A 60 9.980 -11.990 -6.541 1.00 0.00 H new ATOM 0 HD22 ASN A 60 10.552 -10.493 -7.284 1.00 0.00 H new ATOM 969 N SER A 61 5.130 -10.374 -7.647 1.00 0.00 N ATOM 970 CA SER A 61 4.064 -11.283 -7.977 1.00 0.00 C ATOM 971 C SER A 61 2.738 -10.569 -8.196 1.00 0.00 C ATOM 972 O SER A 61 1.824 -11.119 -8.813 1.00 0.00 O ATOM 973 CB SER A 61 3.920 -12.310 -6.870 1.00 0.00 C ATOM 974 OG SER A 61 5.082 -13.111 -6.770 1.00 0.00 O ATOM 0 H SER A 61 5.232 -10.193 -6.648 1.00 0.00 H new ATOM 0 HA SER A 61 4.324 -11.771 -8.916 1.00 0.00 H new ATOM 0 HB2 SER A 61 3.739 -11.805 -5.921 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.054 -12.942 -7.065 1.00 0.00 H new ATOM 0 HG SER A 61 5.866 -12.584 -7.029 1.00 0.00 H new ATOM 980 N LEU A 62 2.612 -9.357 -7.707 1.00 0.00 N ATOM 981 CA LEU A 62 1.358 -8.644 -7.838 1.00 0.00 C ATOM 982 C LEU A 62 1.521 -7.248 -8.435 1.00 0.00 C ATOM 983 O LEU A 62 2.624 -6.718 -8.542 1.00 0.00 O ATOM 984 CB LEU A 62 0.617 -8.610 -6.498 1.00 0.00 C ATOM 985 CG LEU A 62 1.459 -8.293 -5.261 1.00 0.00 C ATOM 986 CD1 LEU A 62 1.946 -6.853 -5.274 1.00 0.00 C ATOM 987 CD2 LEU A 62 0.665 -8.583 -4.004 1.00 0.00 C ATOM 0 H LEU A 62 3.350 -8.848 -7.221 1.00 0.00 H new ATOM 0 HA LEU A 62 0.749 -9.197 -8.553 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.180 -7.869 -6.567 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.140 -9.578 -6.347 1.00 0.00 H new ATOM 0 HG LEU A 62 2.340 -8.934 -5.276 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.541 -6.662 -4.381 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.557 -6.684 -6.160 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.089 -6.179 -5.290 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.273 -8.354 -3.129 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -0.235 -7.968 -3.992 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.385 -9.636 -3.986 1.00 0.00 H new ATOM 999 N ARG A 63 0.399 -6.659 -8.805 1.00 0.00 N ATOM 1000 CA ARG A 63 0.363 -5.357 -9.437 1.00 0.00 C ATOM 1001 C ARG A 63 -0.413 -4.372 -8.588 1.00 0.00 C ATOM 1002 O ARG A 63 -1.595 -4.564 -8.328 1.00 0.00 O ATOM 1003 CB ARG A 63 -0.282 -5.459 -10.828 1.00 0.00 C ATOM 1004 CG ARG A 63 0.458 -6.376 -11.781 1.00 0.00 C ATOM 1005 CD ARG A 63 -0.184 -6.408 -13.159 1.00 0.00 C ATOM 1006 NE ARG A 63 -1.206 -7.455 -13.275 1.00 0.00 N ATOM 1007 CZ ARG A 63 -2.356 -7.324 -13.939 1.00 0.00 C ATOM 1008 NH1 ARG A 63 -2.686 -6.163 -14.494 1.00 0.00 N ATOM 1009 NH2 ARG A 63 -3.177 -8.360 -14.045 1.00 0.00 N ATOM 0 H ARG A 63 -0.522 -7.077 -8.673 1.00 0.00 H new ATOM 0 HA ARG A 63 1.388 -5.001 -9.541 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.306 -5.815 -10.718 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -0.337 -4.463 -11.267 1.00 0.00 H new ATOM 0 HG2 ARG A 63 1.493 -6.045 -11.871 1.00 0.00 H new ATOM 0 HG3 ARG A 63 0.481 -7.385 -11.369 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -0.635 -5.438 -13.369 1.00 0.00 H new ATOM 0 HD3 ARG A 63 0.587 -6.571 -13.912 1.00 0.00 H new ATOM 0 HE ARG A 63 -1.024 -8.347 -12.815 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -2.058 -5.363 -14.414 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -3.567 -6.072 -15.000 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -2.929 -9.253 -13.620 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -4.057 -8.264 -14.552 1.00 0.00 H new ATOM 1023 N PHE A 64 0.253 -3.331 -8.147 1.00 0.00 N ATOM 1024 CA PHE A 64 -0.373 -2.293 -7.345 1.00 0.00 C ATOM 1025 C PHE A 64 -0.682 -1.070 -8.194 1.00 0.00 C ATOM 1026 O PHE A 64 0.224 -0.377 -8.670 1.00 0.00 O ATOM 1027 CB PHE A 64 0.520 -1.909 -6.152 1.00 0.00 C ATOM 1028 CG PHE A 64 2.004 -2.134 -6.380 1.00 0.00 C ATOM 1029 CD1 PHE A 64 2.675 -1.484 -7.407 1.00 0.00 C ATOM 1030 CD2 PHE A 64 2.720 -3.002 -5.567 1.00 0.00 C ATOM 1031 CE1 PHE A 64 4.022 -1.697 -7.620 1.00 0.00 C ATOM 1032 CE2 PHE A 64 4.068 -3.218 -5.776 1.00 0.00 C ATOM 1033 CZ PHE A 64 4.719 -2.565 -6.804 1.00 0.00 C ATOM 0 H PHE A 64 1.244 -3.175 -8.331 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.312 -2.688 -6.956 1.00 0.00 H new ATOM 0 HB2 PHE A 64 0.357 -0.858 -5.915 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.208 -2.484 -5.280 1.00 0.00 H new ATOM 0 HD1 PHE A 64 2.136 -0.802 -8.048 1.00 0.00 H new ATOM 0 HD2 PHE A 64 2.217 -3.515 -4.761 1.00 0.00 H new ATOM 0 HE1 PHE A 64 4.530 -1.185 -8.424 1.00 0.00 H new ATOM 0 HE2 PHE A 64 4.612 -3.897 -5.136 1.00 0.00 H new ATOM 0 HZ PHE A 64 5.773 -2.733 -6.969 1.00 0.00 H new ATOM 1043 N LEU A 65 -1.954 -0.797 -8.400 1.00 0.00 N ATOM 1044 CA LEU A 65 -2.340 0.337 -9.205 1.00 0.00 C ATOM 1045 C LEU A 65 -3.569 1.038 -8.630 1.00 0.00 C ATOM 1046 O LEU A 65 -4.278 0.500 -7.785 1.00 0.00 O ATOM 1047 CB LEU A 65 -2.555 -0.081 -10.705 1.00 0.00 C ATOM 1048 CG LEU A 65 -3.859 -0.825 -11.087 1.00 0.00 C ATOM 1049 CD1 LEU A 65 -4.148 -1.961 -10.142 1.00 0.00 C ATOM 1050 CD2 LEU A 65 -5.037 0.138 -11.182 1.00 0.00 C ATOM 0 H LEU A 65 -2.730 -1.341 -8.024 1.00 0.00 H new ATOM 0 HA LEU A 65 -1.522 1.057 -9.181 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -2.499 0.823 -11.312 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -1.716 -0.713 -10.996 1.00 0.00 H new ATOM 0 HG LEU A 65 -3.709 -1.260 -12.075 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.070 -2.459 -10.442 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -3.325 -2.675 -10.169 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -4.258 -1.573 -9.129 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -5.937 -0.414 -11.452 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.186 0.627 -10.219 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -4.831 0.891 -11.943 1.00 0.00 H new ATOM 1062 N PHE A 66 -3.811 2.238 -9.092 1.00 0.00 N ATOM 1063 CA PHE A 66 -4.957 3.010 -8.686 1.00 0.00 C ATOM 1064 C PHE A 66 -5.443 3.814 -9.865 1.00 0.00 C ATOM 1065 O PHE A 66 -4.642 4.414 -10.570 1.00 0.00 O ATOM 1066 CB PHE A 66 -4.609 3.936 -7.522 1.00 0.00 C ATOM 1067 CG PHE A 66 -5.732 4.843 -7.123 1.00 0.00 C ATOM 1068 CD1 PHE A 66 -6.795 4.360 -6.390 1.00 0.00 C ATOM 1069 CD2 PHE A 66 -5.721 6.182 -7.482 1.00 0.00 C ATOM 1070 CE1 PHE A 66 -7.828 5.190 -6.016 1.00 0.00 C ATOM 1071 CE2 PHE A 66 -6.751 7.019 -7.116 1.00 0.00 C ATOM 1072 CZ PHE A 66 -7.807 6.524 -6.380 1.00 0.00 C ATOM 0 H PHE A 66 -3.211 2.711 -9.768 1.00 0.00 H new ATOM 0 HA PHE A 66 -5.742 2.334 -8.348 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -4.317 3.332 -6.663 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -3.744 4.540 -7.795 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -6.818 3.318 -6.106 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -4.894 6.573 -8.056 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -8.653 4.800 -5.439 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -6.732 8.060 -7.404 1.00 0.00 H new ATOM 0 HZ PHE A 66 -8.616 7.177 -6.088 1.00 0.00 H new ATOM 1082 N GLU A 67 -6.760 3.799 -10.092 1.00 0.00 N ATOM 1083 CA GLU A 67 -7.421 4.506 -11.213 1.00 0.00 C ATOM 1084 C GLU A 67 -6.741 4.223 -12.563 1.00 0.00 C ATOM 1085 O GLU A 67 -6.780 5.043 -13.487 1.00 0.00 O ATOM 1086 CB GLU A 67 -7.522 6.022 -10.966 1.00 0.00 C ATOM 1087 CG GLU A 67 -6.209 6.760 -11.022 1.00 0.00 C ATOM 1088 CD GLU A 67 -6.385 8.228 -11.265 1.00 0.00 C ATOM 1089 OE1 GLU A 67 -7.121 8.878 -10.499 1.00 0.00 O ATOM 1090 OE2 GLU A 67 -5.781 8.747 -12.226 1.00 0.00 O ATOM 0 H GLU A 67 -7.414 3.290 -9.498 1.00 0.00 H new ATOM 0 HA GLU A 67 -8.434 4.108 -11.262 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -8.197 6.452 -11.706 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -7.974 6.187 -9.988 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -5.673 6.612 -10.085 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -5.591 6.336 -11.813 1.00 0.00 H new ATOM 1097 N GLY A 68 -6.152 3.049 -12.688 1.00 0.00 N ATOM 1098 CA GLY A 68 -5.490 2.676 -13.918 1.00 0.00 C ATOM 1099 C GLY A 68 -4.041 3.123 -13.988 1.00 0.00 C ATOM 1100 O GLY A 68 -3.439 3.123 -15.061 1.00 0.00 O ATOM 0 H GLY A 68 -6.120 2.341 -11.954 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -5.533 1.593 -14.030 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -6.035 3.105 -14.759 1.00 0.00 H new ATOM 1104 N GLN A 69 -3.463 3.479 -12.856 1.00 0.00 N ATOM 1105 CA GLN A 69 -2.080 3.946 -12.824 1.00 0.00 C ATOM 1106 C GLN A 69 -1.286 3.121 -11.826 1.00 0.00 C ATOM 1107 O GLN A 69 -1.765 2.838 -10.735 1.00 0.00 O ATOM 1108 CB GLN A 69 -2.018 5.442 -12.432 1.00 0.00 C ATOM 1109 CG GLN A 69 -1.784 5.690 -10.942 1.00 0.00 C ATOM 1110 CD GLN A 69 -1.997 7.128 -10.529 1.00 0.00 C ATOM 1111 OE1 GLN A 69 -3.182 7.421 -10.043 1.00 0.00 O flip ATOM 1112 NE2 GLN A 69 -1.088 7.953 -10.603 1.00 0.00 N flip ATOM 0 H GLN A 69 -3.924 3.456 -11.946 1.00 0.00 H new ATOM 0 HA GLN A 69 -1.650 3.830 -13.819 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -1.220 5.922 -12.998 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -2.951 5.922 -12.727 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -2.454 5.052 -10.366 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -0.766 5.394 -10.688 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -0.183 7.682 -10.988 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -1.239 8.909 -10.280 1.00 0.00 H new ATOM 1121 N ARG A 70 -0.094 2.709 -12.192 1.00 0.00 N ATOM 1122 CA ARG A 70 0.742 1.956 -11.272 1.00 0.00 C ATOM 1123 C ARG A 70 1.238 2.850 -10.160 1.00 0.00 C ATOM 1124 O ARG A 70 1.434 4.060 -10.337 1.00 0.00 O ATOM 1125 CB ARG A 70 1.932 1.274 -11.976 1.00 0.00 C ATOM 1126 CG ARG A 70 3.040 2.217 -12.450 1.00 0.00 C ATOM 1127 CD ARG A 70 2.574 3.099 -13.588 1.00 0.00 C ATOM 1128 NE ARG A 70 2.049 2.303 -14.698 1.00 0.00 N ATOM 1129 CZ ARG A 70 1.627 2.801 -15.858 1.00 0.00 C ATOM 1130 NH1 ARG A 70 1.665 4.110 -16.086 1.00 0.00 N ATOM 1131 NH2 ARG A 70 1.162 1.985 -16.793 1.00 0.00 N ATOM 0 H ARG A 70 0.319 2.878 -13.109 1.00 0.00 H new ATOM 0 HA ARG A 70 0.120 1.165 -10.853 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.367 0.544 -11.293 1.00 0.00 H new ATOM 0 HB3 ARG A 70 1.555 0.721 -12.837 1.00 0.00 H new ATOM 0 HG2 ARG A 70 3.369 2.840 -11.618 1.00 0.00 H new ATOM 0 HG3 ARG A 70 3.902 1.633 -12.772 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.803 3.781 -13.230 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.404 3.713 -13.939 1.00 0.00 H new ATOM 0 HE ARG A 70 2.003 1.292 -14.574 1.00 0.00 H new ATOM 0 HH11 ARG A 70 2.020 4.743 -15.369 1.00 0.00 H new ATOM 0 HH12 ARG A 70 1.339 4.482 -16.978 1.00 0.00 H new ATOM 0 HH21 ARG A 70 1.129 0.980 -16.622 1.00 0.00 H new ATOM 0 HH22 ARG A 70 0.837 2.362 -17.683 1.00 0.00 H new ATOM 1145 N ILE A 71 1.423 2.277 -9.017 1.00 0.00 N ATOM 1146 CA ILE A 71 1.876 3.016 -7.879 1.00 0.00 C ATOM 1147 C ILE A 71 3.382 2.875 -7.732 1.00 0.00 C ATOM 1148 O ILE A 71 3.904 1.771 -7.614 1.00 0.00 O ATOM 1149 CB ILE A 71 1.198 2.529 -6.588 1.00 0.00 C ATOM 1150 CG1 ILE A 71 -0.324 2.389 -6.779 1.00 0.00 C ATOM 1151 CG2 ILE A 71 1.506 3.477 -5.455 1.00 0.00 C ATOM 1152 CD1 ILE A 71 -1.016 3.651 -7.261 1.00 0.00 C ATOM 0 H ILE A 71 1.265 1.284 -8.843 1.00 0.00 H new ATOM 0 HA ILE A 71 1.613 4.062 -8.038 1.00 0.00 H new ATOM 0 HB ILE A 71 1.594 1.544 -6.342 1.00 0.00 H new ATOM 0 HG12 ILE A 71 -0.516 1.589 -7.494 1.00 0.00 H new ATOM 0 HG13 ILE A 71 -0.770 2.084 -5.832 1.00 0.00 H new ATOM 0 HG21 ILE A 71 1.022 3.125 -4.544 1.00 0.00 H new ATOM 0 HG22 ILE A 71 2.584 3.520 -5.300 1.00 0.00 H new ATOM 0 HG23 ILE A 71 1.135 4.472 -5.702 1.00 0.00 H new ATOM 0 HD11 ILE A 71 -2.084 3.462 -7.368 1.00 0.00 H new ATOM 0 HD12 ILE A 71 -0.860 4.451 -6.537 1.00 0.00 H new ATOM 0 HD13 ILE A 71 -0.602 3.948 -8.225 1.00 0.00 H new ATOM 1164 N ALA A 72 4.085 3.988 -7.735 1.00 0.00 N ATOM 1165 CA ALA A 72 5.515 3.969 -7.607 1.00 0.00 C ATOM 1166 C ALA A 72 5.899 4.176 -6.163 1.00 0.00 C ATOM 1167 O ALA A 72 5.079 4.592 -5.345 1.00 0.00 O ATOM 1168 CB ALA A 72 6.137 5.042 -8.478 1.00 0.00 C ATOM 0 H ALA A 72 3.680 4.920 -7.826 1.00 0.00 H new ATOM 0 HA ALA A 72 5.889 3.000 -7.938 1.00 0.00 H new ATOM 0 HB1 ALA A 72 7.221 5.015 -8.370 1.00 0.00 H new ATOM 0 HB2 ALA A 72 5.871 4.864 -9.520 1.00 0.00 H new ATOM 0 HB3 ALA A 72 5.766 6.020 -8.171 1.00 0.00 H new ATOM 1174 N ASP A 73 7.140 3.906 -5.841 1.00 0.00 N ATOM 1175 CA ASP A 73 7.628 4.057 -4.482 1.00 0.00 C ATOM 1176 C ASP A 73 7.740 5.532 -4.108 1.00 0.00 C ATOM 1177 O ASP A 73 7.719 5.898 -2.937 1.00 0.00 O ATOM 1178 CB ASP A 73 8.979 3.333 -4.303 1.00 0.00 C ATOM 1179 CG ASP A 73 10.079 3.866 -5.200 1.00 0.00 C ATOM 1180 OD1 ASP A 73 9.930 3.785 -6.444 1.00 0.00 O ATOM 1181 OD2 ASP A 73 11.113 4.335 -4.668 1.00 0.00 O ATOM 0 H ASP A 73 7.841 3.577 -6.505 1.00 0.00 H new ATOM 0 HA ASP A 73 6.908 3.595 -3.807 1.00 0.00 H new ATOM 0 HB2 ASP A 73 9.294 3.423 -3.264 1.00 0.00 H new ATOM 0 HB3 ASP A 73 8.841 2.271 -4.504 1.00 0.00 H new ATOM 1186 N ASN A 74 7.816 6.384 -5.108 1.00 0.00 N ATOM 1187 CA ASN A 74 7.914 7.819 -4.880 1.00 0.00 C ATOM 1188 C ASN A 74 6.557 8.464 -5.033 1.00 0.00 C ATOM 1189 O ASN A 74 6.417 9.683 -4.940 1.00 0.00 O ATOM 1190 CB ASN A 74 8.885 8.456 -5.863 1.00 0.00 C ATOM 1191 CG ASN A 74 10.190 7.730 -5.917 1.00 0.00 C ATOM 1192 OD1 ASN A 74 11.122 8.042 -5.179 1.00 0.00 O ATOM 1193 ND2 ASN A 74 10.266 6.756 -6.791 1.00 0.00 N ATOM 0 H ASN A 74 7.812 6.112 -6.091 1.00 0.00 H new ATOM 0 HA ASN A 74 8.282 7.976 -3.866 1.00 0.00 H new ATOM 0 HB2 ASN A 74 8.437 8.469 -6.857 1.00 0.00 H new ATOM 0 HB3 ASN A 74 9.060 9.493 -5.578 1.00 0.00 H new ATOM 0 HD21 ASN A 74 11.128 6.218 -6.881 1.00 0.00 H new ATOM 0 HD22 ASN A 74 9.463 6.536 -7.381 1.00 0.00 H new ATOM 1200 N HIS A 75 5.541 7.647 -5.253 1.00 0.00 N ATOM 1201 CA HIS A 75 4.191 8.165 -5.418 1.00 0.00 C ATOM 1202 C HIS A 75 3.573 8.390 -4.067 1.00 0.00 C ATOM 1203 O HIS A 75 3.886 7.687 -3.123 1.00 0.00 O ATOM 1204 CB HIS A 75 3.316 7.215 -6.243 1.00 0.00 C ATOM 1205 CG HIS A 75 3.253 7.562 -7.699 1.00 0.00 C ATOM 1206 ND1 HIS A 75 2.553 6.812 -8.627 1.00 0.00 N ATOM 1207 CD2 HIS A 75 3.794 8.594 -8.388 1.00 0.00 C ATOM 1208 CE1 HIS A 75 2.673 7.367 -9.815 1.00 0.00 C ATOM 1209 NE2 HIS A 75 3.419 8.444 -9.696 1.00 0.00 N ATOM 0 H HIS A 75 5.622 6.632 -5.321 1.00 0.00 H new ATOM 0 HA HIS A 75 4.253 9.109 -5.960 1.00 0.00 H new ATOM 0 HB2 HIS A 75 3.698 6.200 -6.137 1.00 0.00 H new ATOM 0 HB3 HIS A 75 2.306 7.219 -5.834 1.00 0.00 H new ATOM 0 HD2 HIS A 75 4.406 9.386 -7.982 1.00 0.00 H new ATOM 0 HE1 HIS A 75 2.234 7.000 -10.731 1.00 0.00 H new ATOM 0 HE2 HIS A 75 3.678 9.070 -10.459 1.00 0.00 H new ATOM 1218 N THR A 76 2.744 9.392 -3.948 1.00 0.00 N ATOM 1219 CA THR A 76 2.074 9.666 -2.685 1.00 0.00 C ATOM 1220 C THR A 76 0.565 9.648 -2.855 1.00 0.00 C ATOM 1221 O THR A 76 0.058 9.870 -3.960 1.00 0.00 O ATOM 1222 CB THR A 76 2.507 11.027 -2.109 1.00 0.00 C ATOM 1223 OG1 THR A 76 2.188 12.064 -3.028 1.00 0.00 O ATOM 1224 CG2 THR A 76 3.990 11.042 -1.851 1.00 0.00 C ATOM 0 H THR A 76 2.510 10.037 -4.703 1.00 0.00 H new ATOM 0 HA THR A 76 2.364 8.879 -1.988 1.00 0.00 H new ATOM 0 HB THR A 76 1.977 11.187 -1.170 1.00 0.00 H new ATOM 0 HG1 THR A 76 2.992 12.318 -3.527 1.00 0.00 H new ATOM 0 HG21 THR A 76 4.279 12.011 -1.444 1.00 0.00 H new ATOM 0 HG22 THR A 76 4.243 10.259 -1.137 1.00 0.00 H new ATOM 0 HG23 THR A 76 4.524 10.867 -2.785 1.00 0.00 H new ATOM 1232 N PRO A 77 -0.179 9.388 -1.764 1.00 0.00 N ATOM 1233 CA PRO A 77 -1.637 9.352 -1.802 1.00 0.00 C ATOM 1234 C PRO A 77 -2.204 10.695 -2.229 1.00 0.00 C ATOM 1235 O PRO A 77 -3.126 10.774 -3.032 1.00 0.00 O ATOM 1236 CB PRO A 77 -2.041 9.052 -0.351 1.00 0.00 C ATOM 1237 CG PRO A 77 -0.823 8.490 0.292 1.00 0.00 C ATOM 1238 CD PRO A 77 0.345 9.111 -0.411 1.00 0.00 C ATOM 0 HA PRO A 77 -2.011 8.616 -2.514 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -2.372 9.956 0.159 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -2.868 8.343 -0.312 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -0.804 8.720 1.357 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -0.800 7.404 0.200 1.00 0.00 H new ATOM 0 HD2 PRO A 77 0.675 10.023 0.087 1.00 0.00 H new ATOM 0 HD3 PRO A 77 1.201 8.437 -0.442 1.00 0.00 H new ATOM 1246 N LYS A 78 -1.622 11.758 -1.707 1.00 0.00 N ATOM 1247 CA LYS A 78 -2.075 13.107 -2.000 1.00 0.00 C ATOM 1248 C LYS A 78 -1.864 13.450 -3.472 1.00 0.00 C ATOM 1249 O LYS A 78 -2.729 14.042 -4.113 1.00 0.00 O ATOM 1250 CB LYS A 78 -1.329 14.111 -1.126 1.00 0.00 C ATOM 1251 CG LYS A 78 0.158 14.074 -1.344 1.00 0.00 C ATOM 1252 CD LYS A 78 0.854 15.245 -0.727 1.00 0.00 C ATOM 1253 CE LYS A 78 2.232 15.382 -1.318 1.00 0.00 C ATOM 1254 NZ LYS A 78 2.981 16.516 -0.730 1.00 0.00 N ATOM 0 H LYS A 78 -0.826 11.713 -1.071 1.00 0.00 H new ATOM 0 HA LYS A 78 -3.142 13.159 -1.784 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -1.698 15.115 -1.336 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -1.544 13.905 -0.078 1.00 0.00 H new ATOM 0 HG2 LYS A 78 0.561 13.153 -0.924 1.00 0.00 H new ATOM 0 HG3 LYS A 78 0.365 14.054 -2.414 1.00 0.00 H new ATOM 0 HD2 LYS A 78 0.280 16.155 -0.901 1.00 0.00 H new ATOM 0 HD3 LYS A 78 0.922 15.113 0.353 1.00 0.00 H new ATOM 0 HE2 LYS A 78 2.788 14.459 -1.157 1.00 0.00 H new ATOM 0 HE3 LYS A 78 2.151 15.522 -2.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 3.805 16.734 -1.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 2.362 17.350 -0.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 3.302 16.261 0.226 1.00 0.00 H new ATOM 1268 N GLU A 79 -0.717 13.053 -4.018 1.00 0.00 N ATOM 1269 CA GLU A 79 -0.385 13.364 -5.389 1.00 0.00 C ATOM 1270 C GLU A 79 -1.238 12.566 -6.353 1.00 0.00 C ATOM 1271 O GLU A 79 -1.623 13.054 -7.405 1.00 0.00 O ATOM 1272 CB GLU A 79 1.089 13.108 -5.668 1.00 0.00 C ATOM 1273 CG GLU A 79 2.027 14.206 -5.173 1.00 0.00 C ATOM 1274 CD GLU A 79 1.686 15.573 -5.728 1.00 0.00 C ATOM 1275 OE1 GLU A 79 1.394 15.677 -6.932 1.00 0.00 O ATOM 1276 OE2 GLU A 79 1.729 16.558 -4.960 1.00 0.00 O ATOM 0 H GLU A 79 -0.006 12.514 -3.523 1.00 0.00 H new ATOM 0 HA GLU A 79 -0.589 14.424 -5.540 1.00 0.00 H new ATOM 0 HB2 GLU A 79 1.376 12.165 -5.202 1.00 0.00 H new ATOM 0 HB3 GLU A 79 1.227 12.987 -6.742 1.00 0.00 H new ATOM 0 HG2 GLU A 79 1.991 14.243 -4.084 1.00 0.00 H new ATOM 0 HG3 GLU A 79 3.051 13.953 -5.449 1.00 0.00 H new ATOM 1283 N LEU A 80 -1.542 11.322 -5.994 1.00 0.00 N ATOM 1284 CA LEU A 80 -2.362 10.473 -6.857 1.00 0.00 C ATOM 1285 C LEU A 80 -3.843 10.822 -6.717 1.00 0.00 C ATOM 1286 O LEU A 80 -4.694 10.293 -7.434 1.00 0.00 O ATOM 1287 CB LEU A 80 -2.133 8.979 -6.568 1.00 0.00 C ATOM 1288 CG LEU A 80 -0.673 8.489 -6.601 1.00 0.00 C ATOM 1289 CD1 LEU A 80 -0.606 7.004 -6.895 1.00 0.00 C ATOM 1290 CD2 LEU A 80 0.150 9.265 -7.603 1.00 0.00 C ATOM 0 H LEU A 80 -1.239 10.883 -5.125 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.055 10.664 -7.885 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -2.546 8.754 -5.585 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -2.704 8.400 -7.294 1.00 0.00 H new ATOM 0 HG LEU A 80 -0.248 8.664 -5.613 1.00 0.00 H new ATOM 0 HD11 LEU A 80 0.436 6.683 -6.913 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -1.142 6.455 -6.120 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -1.064 6.804 -7.864 1.00 0.00 H new ATOM 0 HD21 LEU A 80 1.174 8.892 -7.599 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -0.277 9.142 -8.598 1.00 0.00 H new ATOM 0 HD23 LEU A 80 0.147 10.322 -7.336 1.00 0.00 H new ATOM 1302 N GLY A 81 -4.146 11.710 -5.782 1.00 0.00 N ATOM 1303 CA GLY A 81 -5.516 12.155 -5.587 1.00 0.00 C ATOM 1304 C GLY A 81 -6.328 11.212 -4.724 1.00 0.00 C ATOM 1305 O GLY A 81 -7.484 10.912 -5.024 1.00 0.00 O ATOM 0 H GLY A 81 -3.466 12.134 -5.151 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -5.509 13.144 -5.128 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -6.000 12.258 -6.558 1.00 0.00 H new ATOM 1309 N MET A 82 -5.730 10.727 -3.658 1.00 0.00 N ATOM 1310 CA MET A 82 -6.407 9.835 -2.737 1.00 0.00 C ATOM 1311 C MET A 82 -6.803 10.592 -1.482 1.00 0.00 C ATOM 1312 O MET A 82 -6.328 11.707 -1.235 1.00 0.00 O ATOM 1313 CB MET A 82 -5.487 8.673 -2.353 1.00 0.00 C ATOM 1314 CG MET A 82 -5.014 7.835 -3.525 1.00 0.00 C ATOM 1315 SD MET A 82 -3.757 6.634 -3.045 1.00 0.00 S ATOM 1316 CE MET A 82 -3.329 5.940 -4.635 1.00 0.00 C ATOM 0 H MET A 82 -4.765 10.938 -3.404 1.00 0.00 H new ATOM 0 HA MET A 82 -7.299 9.443 -3.226 1.00 0.00 H new ATOM 0 HB2 MET A 82 -4.616 9.072 -1.832 1.00 0.00 H new ATOM 0 HB3 MET A 82 -6.012 8.027 -1.649 1.00 0.00 H new ATOM 0 HG2 MET A 82 -5.865 7.312 -3.962 1.00 0.00 H new ATOM 0 HG3 MET A 82 -4.611 8.490 -4.298 1.00 0.00 H new ATOM 0 HE1 MET A 82 -2.298 5.587 -4.612 1.00 0.00 H new ATOM 0 HE2 MET A 82 -3.993 5.105 -4.858 1.00 0.00 H new ATOM 0 HE3 MET A 82 -3.434 6.704 -5.406 1.00 0.00 H new ATOM 1326 N GLU A 83 -7.665 9.997 -0.692 1.00 0.00 N ATOM 1327 CA GLU A 83 -8.108 10.587 0.556 1.00 0.00 C ATOM 1328 C GLU A 83 -8.145 9.516 1.637 1.00 0.00 C ATOM 1329 O GLU A 83 -7.691 8.393 1.414 1.00 0.00 O ATOM 1330 CB GLU A 83 -9.485 11.214 0.377 1.00 0.00 C ATOM 1331 CG GLU A 83 -10.524 10.262 -0.173 1.00 0.00 C ATOM 1332 CD GLU A 83 -11.883 10.894 -0.267 1.00 0.00 C ATOM 1333 OE1 GLU A 83 -12.082 11.755 -1.141 1.00 0.00 O ATOM 1334 OE2 GLU A 83 -12.762 10.539 0.541 1.00 0.00 O ATOM 0 H GLU A 83 -8.082 9.088 -0.894 1.00 0.00 H new ATOM 0 HA GLU A 83 -7.411 11.370 0.856 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -9.828 11.595 1.339 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.400 12.070 -0.293 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -10.215 9.922 -1.161 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -10.579 9.380 0.465 1.00 0.00 H new ATOM 1341 N GLU A 84 -8.678 9.831 2.810 1.00 0.00 N ATOM 1342 CA GLU A 84 -8.737 8.836 3.855 1.00 0.00 C ATOM 1343 C GLU A 84 -9.860 7.851 3.590 1.00 0.00 C ATOM 1344 O GLU A 84 -10.920 8.216 3.078 1.00 0.00 O ATOM 1345 CB GLU A 84 -8.853 9.452 5.257 1.00 0.00 C ATOM 1346 CG GLU A 84 -10.184 10.092 5.585 1.00 0.00 C ATOM 1347 CD GLU A 84 -10.271 10.463 7.050 1.00 0.00 C ATOM 1348 OE1 GLU A 84 -9.846 11.579 7.413 1.00 0.00 O ATOM 1349 OE2 GLU A 84 -10.737 9.628 7.851 1.00 0.00 O ATOM 0 H GLU A 84 -9.064 10.744 3.052 1.00 0.00 H new ATOM 0 HA GLU A 84 -7.790 8.297 3.837 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -8.654 8.673 5.993 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -8.072 10.204 5.369 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -10.322 10.984 4.973 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -10.992 9.405 5.333 1.00 0.00 H new ATOM 1356 N GLU A 85 -9.590 6.593 3.900 1.00 0.00 N ATOM 1357 CA GLU A 85 -10.508 5.473 3.711 1.00 0.00 C ATOM 1358 C GLU A 85 -10.540 5.039 2.236 1.00 0.00 C ATOM 1359 O GLU A 85 -11.294 4.143 1.849 1.00 0.00 O ATOM 1360 CB GLU A 85 -11.916 5.788 4.254 1.00 0.00 C ATOM 1361 CG GLU A 85 -12.781 4.559 4.469 1.00 0.00 C ATOM 1362 CD GLU A 85 -14.067 4.872 5.189 1.00 0.00 C ATOM 1363 OE1 GLU A 85 -15.062 5.220 4.518 1.00 0.00 O ATOM 1364 OE2 GLU A 85 -14.094 4.771 6.439 1.00 0.00 O ATOM 0 H GLU A 85 -8.697 6.311 4.304 1.00 0.00 H new ATOM 0 HA GLU A 85 -10.135 4.631 4.294 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -11.819 6.322 5.199 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -12.421 6.459 3.559 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -13.010 4.108 3.504 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -12.220 3.820 5.041 1.00 0.00 H new ATOM 1371 N ASP A 86 -9.704 5.685 1.409 1.00 0.00 N ATOM 1372 CA ASP A 86 -9.598 5.341 -0.014 1.00 0.00 C ATOM 1373 C ASP A 86 -9.089 3.915 -0.196 1.00 0.00 C ATOM 1374 O ASP A 86 -8.547 3.302 0.735 1.00 0.00 O ATOM 1375 CB ASP A 86 -8.672 6.306 -0.750 1.00 0.00 C ATOM 1376 CG ASP A 86 -9.184 6.657 -2.131 1.00 0.00 C ATOM 1377 OD1 ASP A 86 -9.628 5.746 -2.865 1.00 0.00 O ATOM 1378 OD2 ASP A 86 -9.167 7.854 -2.484 1.00 0.00 O ATOM 0 H ASP A 86 -9.093 6.447 1.702 1.00 0.00 H new ATOM 0 HA ASP A 86 -10.599 5.420 -0.438 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -8.562 7.218 -0.164 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -7.681 5.860 -0.835 1.00 0.00 H new ATOM 1383 N VAL A 87 -9.243 3.388 -1.387 1.00 0.00 N ATOM 1384 CA VAL A 87 -8.861 2.025 -1.668 1.00 0.00 C ATOM 1385 C VAL A 87 -7.957 1.943 -2.898 1.00 0.00 C ATOM 1386 O VAL A 87 -8.101 2.710 -3.849 1.00 0.00 O ATOM 1387 CB VAL A 87 -10.120 1.137 -1.883 1.00 0.00 C ATOM 1388 CG1 VAL A 87 -10.962 1.652 -3.042 1.00 0.00 C ATOM 1389 CG2 VAL A 87 -9.734 -0.316 -2.105 1.00 0.00 C ATOM 0 H VAL A 87 -9.634 3.889 -2.185 1.00 0.00 H new ATOM 0 HA VAL A 87 -8.305 1.656 -0.806 1.00 0.00 H new ATOM 0 HB VAL A 87 -10.722 1.192 -0.976 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -11.835 1.012 -3.170 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -11.286 2.671 -2.832 1.00 0.00 H new ATOM 0 HG13 VAL A 87 -10.368 1.642 -3.956 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -10.634 -0.913 -2.252 1.00 0.00 H new ATOM 0 HG22 VAL A 87 -9.099 -0.393 -2.987 1.00 0.00 H new ATOM 0 HG23 VAL A 87 -9.192 -0.686 -1.235 1.00 0.00 H new ATOM 1399 N ILE A 88 -7.016 1.022 -2.869 1.00 0.00 N ATOM 1400 CA ILE A 88 -6.120 0.805 -3.985 1.00 0.00 C ATOM 1401 C ILE A 88 -6.389 -0.577 -4.581 1.00 0.00 C ATOM 1402 O ILE A 88 -6.852 -1.488 -3.882 1.00 0.00 O ATOM 1403 CB ILE A 88 -4.627 0.927 -3.553 1.00 0.00 C ATOM 1404 CG1 ILE A 88 -4.413 2.210 -2.748 1.00 0.00 C ATOM 1405 CG2 ILE A 88 -3.701 0.909 -4.762 1.00 0.00 C ATOM 1406 CD1 ILE A 88 -4.462 2.005 -1.252 1.00 0.00 C ATOM 0 H ILE A 88 -6.851 0.405 -2.074 1.00 0.00 H new ATOM 0 HA ILE A 88 -6.305 1.574 -4.734 1.00 0.00 H new ATOM 0 HB ILE A 88 -4.386 0.067 -2.928 1.00 0.00 H new ATOM 0 HG12 ILE A 88 -3.447 2.639 -3.015 1.00 0.00 H new ATOM 0 HG13 ILE A 88 -5.174 2.937 -3.031 1.00 0.00 H new ATOM 0 HG21 ILE A 88 -2.667 0.996 -4.429 1.00 0.00 H new ATOM 0 HG22 ILE A 88 -3.830 -0.027 -5.305 1.00 0.00 H new ATOM 0 HG23 ILE A 88 -3.943 1.746 -5.418 1.00 0.00 H new ATOM 0 HD11 ILE A 88 -4.302 2.959 -0.749 1.00 0.00 H new ATOM 0 HD12 ILE A 88 -5.436 1.605 -0.971 1.00 0.00 H new ATOM 0 HD13 ILE A 88 -3.683 1.303 -0.955 1.00 0.00 H new ATOM 1418 N GLU A 89 -6.092 -0.746 -5.852 1.00 0.00 N ATOM 1419 CA GLU A 89 -6.388 -1.980 -6.549 1.00 0.00 C ATOM 1420 C GLU A 89 -5.122 -2.803 -6.739 1.00 0.00 C ATOM 1421 O GLU A 89 -4.061 -2.267 -7.074 1.00 0.00 O ATOM 1422 CB GLU A 89 -6.998 -1.663 -7.904 1.00 0.00 C ATOM 1423 CG GLU A 89 -7.467 -2.877 -8.666 1.00 0.00 C ATOM 1424 CD GLU A 89 -8.781 -3.403 -8.167 1.00 0.00 C ATOM 1425 OE1 GLU A 89 -9.837 -2.876 -8.599 1.00 0.00 O ATOM 1426 OE2 GLU A 89 -8.786 -4.335 -7.348 1.00 0.00 O ATOM 0 H GLU A 89 -5.641 -0.036 -6.429 1.00 0.00 H new ATOM 0 HA GLU A 89 -7.094 -2.559 -5.954 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -7.842 -0.988 -7.762 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -6.262 -1.131 -8.507 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -7.559 -2.624 -9.722 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -6.714 -3.662 -8.590 1.00 0.00 H new ATOM 1433 N VAL A 90 -5.209 -4.094 -6.493 1.00 0.00 N ATOM 1434 CA VAL A 90 -4.079 -4.971 -6.675 1.00 0.00 C ATOM 1435 C VAL A 90 -4.463 -6.186 -7.508 1.00 0.00 C ATOM 1436 O VAL A 90 -5.488 -6.822 -7.277 1.00 0.00 O ATOM 1437 CB VAL A 90 -3.514 -5.442 -5.316 1.00 0.00 C ATOM 1438 CG1 VAL A 90 -2.312 -6.355 -5.510 1.00 0.00 C ATOM 1439 CG2 VAL A 90 -3.142 -4.246 -4.456 1.00 0.00 C ATOM 0 H VAL A 90 -6.056 -4.558 -6.165 1.00 0.00 H new ATOM 0 HA VAL A 90 -3.311 -4.404 -7.201 1.00 0.00 H new ATOM 0 HB VAL A 90 -4.290 -6.012 -4.805 1.00 0.00 H new ATOM 0 HG11 VAL A 90 -1.935 -6.671 -4.538 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -2.610 -7.231 -6.086 1.00 0.00 H new ATOM 0 HG13 VAL A 90 -1.529 -5.817 -6.045 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -2.746 -4.593 -3.502 1.00 0.00 H new ATOM 0 HG22 VAL A 90 -2.386 -3.651 -4.968 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -4.027 -3.635 -4.280 1.00 0.00 H new ATOM 1449 N TYR A 91 -3.630 -6.510 -8.470 1.00 0.00 N ATOM 1450 CA TYR A 91 -3.849 -7.656 -9.329 1.00 0.00 C ATOM 1451 C TYR A 91 -2.659 -8.585 -9.244 1.00 0.00 C ATOM 1452 O TYR A 91 -1.685 -8.284 -8.578 1.00 0.00 O ATOM 1453 CB TYR A 91 -4.055 -7.219 -10.775 1.00 0.00 C ATOM 1454 CG TYR A 91 -5.363 -6.519 -11.030 1.00 0.00 C ATOM 1455 CD1 TYR A 91 -6.524 -7.246 -11.243 1.00 0.00 C ATOM 1456 CD2 TYR A 91 -5.437 -5.135 -11.078 1.00 0.00 C ATOM 1457 CE1 TYR A 91 -7.724 -6.619 -11.490 1.00 0.00 C ATOM 1458 CE2 TYR A 91 -6.632 -4.496 -11.330 1.00 0.00 C ATOM 1459 CZ TYR A 91 -7.777 -5.246 -11.534 1.00 0.00 C ATOM 1460 OH TYR A 91 -8.980 -4.618 -11.784 1.00 0.00 O ATOM 0 H TYR A 91 -2.780 -5.987 -8.681 1.00 0.00 H new ATOM 0 HA TYR A 91 -4.747 -8.174 -8.994 1.00 0.00 H new ATOM 0 HB2 TYR A 91 -3.239 -6.555 -11.061 1.00 0.00 H new ATOM 0 HB3 TYR A 91 -3.994 -8.096 -11.420 1.00 0.00 H new ATOM 0 HD1 TYR A 91 -6.486 -8.325 -11.215 1.00 0.00 H new ATOM 0 HD2 TYR A 91 -4.545 -4.549 -10.915 1.00 0.00 H new ATOM 0 HE1 TYR A 91 -8.619 -7.202 -11.648 1.00 0.00 H new ATOM 0 HE2 TYR A 91 -6.674 -3.418 -11.368 1.00 0.00 H new ATOM 0 HH TYR A 91 -8.849 -3.647 -11.781 1.00 0.00 H new ATOM 1470 N GLN A 92 -2.730 -9.711 -9.899 1.00 0.00 N ATOM 1471 CA GLN A 92 -1.638 -10.654 -9.901 1.00 0.00 C ATOM 1472 C GLN A 92 -0.853 -10.530 -11.205 1.00 0.00 C ATOM 1473 O GLN A 92 -1.415 -10.199 -12.245 1.00 0.00 O ATOM 1474 CB GLN A 92 -2.178 -12.082 -9.761 1.00 0.00 C ATOM 1475 CG GLN A 92 -1.194 -13.069 -9.152 1.00 0.00 C ATOM 1476 CD GLN A 92 -1.072 -12.912 -7.644 1.00 0.00 C ATOM 1477 OE1 GLN A 92 -1.802 -13.541 -6.889 1.00 0.00 O ATOM 1478 NE2 GLN A 92 -0.149 -12.080 -7.199 1.00 0.00 N ATOM 0 H GLN A 92 -3.541 -10.003 -10.445 1.00 0.00 H new ATOM 0 HA GLN A 92 -0.980 -10.437 -9.059 1.00 0.00 H new ATOM 0 HB2 GLN A 92 -3.078 -12.059 -9.146 1.00 0.00 H new ATOM 0 HB3 GLN A 92 -2.474 -12.444 -10.746 1.00 0.00 H new ATOM 0 HG2 GLN A 92 -1.513 -14.085 -9.384 1.00 0.00 H new ATOM 0 HG3 GLN A 92 -0.214 -12.930 -9.609 1.00 0.00 H new ATOM 0 HE21 GLN A 92 0.441 -11.573 -7.859 1.00 0.00 H new ATOM 0 HE22 GLN A 92 -0.026 -11.944 -6.196 1.00 0.00 H new ATOM 1487 N GLU A 93 0.448 -10.752 -11.141 1.00 0.00 N ATOM 1488 CA GLU A 93 1.288 -10.754 -12.335 1.00 0.00 C ATOM 1489 C GLU A 93 2.228 -11.954 -12.323 1.00 0.00 C ATOM 1490 O GLU A 93 3.269 -11.964 -12.988 1.00 0.00 O ATOM 1491 CB GLU A 93 2.073 -9.444 -12.498 1.00 0.00 C ATOM 1492 CG GLU A 93 2.972 -9.081 -11.333 1.00 0.00 C ATOM 1493 CD GLU A 93 3.886 -7.918 -11.662 1.00 0.00 C ATOM 1494 OE1 GLU A 93 3.488 -6.760 -11.454 1.00 0.00 O ATOM 1495 OE2 GLU A 93 5.002 -8.158 -12.153 1.00 0.00 O ATOM 0 H GLU A 93 0.951 -10.934 -10.273 1.00 0.00 H new ATOM 0 HA GLU A 93 0.626 -10.834 -13.197 1.00 0.00 H new ATOM 0 HB2 GLU A 93 2.683 -9.514 -13.399 1.00 0.00 H new ATOM 0 HB3 GLU A 93 1.364 -8.631 -12.656 1.00 0.00 H new ATOM 0 HG2 GLU A 93 2.359 -8.827 -10.468 1.00 0.00 H new ATOM 0 HG3 GLU A 93 3.573 -9.947 -11.055 1.00 0.00 H new