USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 402 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 20 THR OG1 : rot 32:sc= 0.142 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -1.47 X(o=-1.5,f=-1.9) USER MOD Single : A 44 TYR OH : rot 180:sc= 0.0817 USER MOD Single : A 45 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot -112:sc= -4.69! USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc=-0.00941 X(o=-0.0094,f=-0.0094) USER MOD Single : A 58 GLN : amide:sc= 0.088 X(o=0.088,f=0) USER MOD Single : A 61 ASN : amide:sc= 0.391 X(o=0.39,f=0) USER MOD Single : A 63 HIS : no HD1:sc= -0.157 X(o=-0.16,f=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot -140:sc= 0.0599 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 271 N THR A 20 -3.137 -7.247 1.012 1.00 0.00 N ATOM 272 CA THR A 20 -4.033 -6.161 0.633 1.00 0.00 C ATOM 273 C THR A 20 -3.794 -5.728 -0.809 1.00 0.00 C ATOM 274 O THR A 20 -2.829 -5.025 -1.105 1.00 0.00 O ATOM 275 CB THR A 20 -3.860 -4.942 1.559 1.00 0.00 C ATOM 276 OG1 THR A 20 -3.964 -5.347 2.928 1.00 0.00 O ATOM 277 CG2 THR A 20 -4.907 -3.881 1.257 1.00 0.00 C ATOM 0 HA THR A 20 -5.050 -6.541 0.731 1.00 0.00 H new ATOM 0 HB THR A 20 -2.872 -4.516 1.382 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.627 -6.262 3.025 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.765 -3.030 1.923 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.805 -3.553 0.222 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.902 -4.298 1.409 1.00 0.00 H new ATOM 285 N VAL A 21 -4.681 -6.153 -1.704 1.00 0.00 N ATOM 286 CA VAL A 21 -4.567 -5.808 -3.115 1.00 0.00 C ATOM 287 C VAL A 21 -5.574 -4.729 -3.500 1.00 0.00 C ATOM 288 O VAL A 21 -6.746 -4.800 -3.132 1.00 0.00 O ATOM 289 CB VAL A 21 -4.784 -7.040 -4.014 1.00 0.00 C ATOM 290 CG1 VAL A 21 -4.832 -6.632 -5.478 1.00 0.00 C ATOM 291 CG2 VAL A 21 -3.691 -8.072 -3.775 1.00 0.00 C ATOM 0 H VAL A 21 -5.486 -6.737 -1.476 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.556 -5.430 -3.267 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.742 -7.492 -3.757 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.986 -7.516 -6.097 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.653 -5.932 -5.634 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.891 -6.155 -5.754 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.859 -8.936 -4.418 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.720 -7.633 -4.004 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.710 -8.387 -2.732 1.00 0.00 H new ATOM 301 N VAL A 22 -5.108 -3.731 -4.243 1.00 0.00 N ATOM 302 CA VAL A 22 -5.967 -2.637 -4.680 1.00 0.00 C ATOM 303 C VAL A 22 -5.993 -2.532 -6.201 1.00 0.00 C ATOM 304 O VAL A 22 -5.097 -3.030 -6.882 1.00 0.00 O ATOM 305 CB VAL A 22 -5.505 -1.291 -4.091 1.00 0.00 C ATOM 306 CG1 VAL A 22 -5.930 -1.171 -2.635 1.00 0.00 C ATOM 307 CG2 VAL A 22 -3.998 -1.138 -4.229 1.00 0.00 C ATOM 0 H VAL A 22 -4.140 -3.657 -4.555 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.971 -2.858 -4.317 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.982 -0.487 -4.651 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.595 -0.214 -2.236 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.016 -1.232 -2.567 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.484 -1.981 -2.058 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.689 -0.181 -3.808 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.500 -1.947 -3.695 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.723 -1.176 -5.283 1.00 0.00 H new ATOM 317 N ILE A 23 -7.025 -1.880 -6.725 1.00 0.00 N ATOM 318 CA ILE A 23 -7.166 -1.708 -8.166 1.00 0.00 C ATOM 319 C ILE A 23 -7.334 -0.236 -8.530 1.00 0.00 C ATOM 320 O ILE A 23 -7.927 0.536 -7.777 1.00 0.00 O ATOM 321 CB ILE A 23 -8.368 -2.501 -8.713 1.00 0.00 C ATOM 322 CG1 ILE A 23 -8.357 -3.929 -8.163 1.00 0.00 C ATOM 323 CG2 ILE A 23 -8.347 -2.512 -10.234 1.00 0.00 C ATOM 324 CD1 ILE A 23 -9.069 -4.071 -6.836 1.00 0.00 C ATOM 0 H ILE A 23 -7.775 -1.462 -6.174 1.00 0.00 H new ATOM 0 HA ILE A 23 -6.252 -2.090 -8.620 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.286 -2.013 -8.386 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.825 -4.593 -8.890 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.324 -4.258 -8.049 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.202 -3.076 -10.606 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.398 -1.489 -10.606 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -7.426 -2.979 -10.582 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.021 -5.109 -6.507 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.588 -3.433 -6.095 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.112 -3.774 -6.949 1.00 0.00 H new ATOM 336 N ALA A 24 -6.810 0.144 -9.690 1.00 0.00 N ATOM 337 CA ALA A 24 -6.906 1.522 -10.157 1.00 0.00 C ATOM 338 C ALA A 24 -8.161 1.732 -10.996 1.00 0.00 C ATOM 339 O ALA A 24 -8.403 1.007 -11.962 1.00 0.00 O ATOM 340 CB ALA A 24 -5.666 1.896 -10.955 1.00 0.00 C ATOM 0 H ALA A 24 -6.314 -0.483 -10.324 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.973 2.171 -9.284 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.751 2.927 -11.298 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.783 1.795 -10.324 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.574 1.234 -11.816 1.00 0.00 H new ATOM 346 N LEU A 25 -8.958 2.726 -10.621 1.00 0.00 N ATOM 347 CA LEU A 25 -10.191 3.032 -11.340 1.00 0.00 C ATOM 348 C LEU A 25 -9.890 3.689 -12.683 1.00 0.00 C ATOM 349 O LEU A 25 -10.633 3.517 -13.650 1.00 0.00 O ATOM 350 CB LEU A 25 -11.081 3.948 -10.499 1.00 0.00 C ATOM 351 CG LEU A 25 -11.482 3.416 -9.123 1.00 0.00 C ATOM 352 CD1 LEU A 25 -11.769 4.565 -8.169 1.00 0.00 C ATOM 353 CD2 LEU A 25 -12.692 2.501 -9.237 1.00 0.00 C ATOM 0 H LEU A 25 -8.773 3.334 -9.823 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.716 2.095 -11.525 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.564 4.898 -10.363 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.989 4.158 -11.064 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.650 2.837 -8.722 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.053 4.167 -7.195 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.876 5.182 -8.063 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.584 5.171 -8.564 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.963 2.132 -8.248 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.530 3.056 -9.659 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.451 1.659 -9.885 1.00 0.00 H new ATOM 365 N TYR A 26 -8.795 4.439 -12.736 1.00 0.00 N ATOM 366 CA TYR A 26 -8.395 5.122 -13.961 1.00 0.00 C ATOM 367 C TYR A 26 -6.906 4.928 -14.232 1.00 0.00 C ATOM 368 O TYR A 26 -6.159 4.481 -13.362 1.00 0.00 O ATOM 369 CB TYR A 26 -8.718 6.614 -13.866 1.00 0.00 C ATOM 370 CG TYR A 26 -10.029 6.907 -13.172 1.00 0.00 C ATOM 371 CD1 TYR A 26 -11.229 6.882 -13.873 1.00 0.00 C ATOM 372 CD2 TYR A 26 -10.068 7.210 -11.817 1.00 0.00 C ATOM 373 CE1 TYR A 26 -12.429 7.150 -13.244 1.00 0.00 C ATOM 374 CE2 TYR A 26 -11.264 7.478 -11.179 1.00 0.00 C ATOM 375 CZ TYR A 26 -12.442 7.447 -11.897 1.00 0.00 C ATOM 376 OH TYR A 26 -13.635 7.714 -11.265 1.00 0.00 O ATOM 0 H TYR A 26 -8.169 4.590 -11.945 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.955 4.688 -14.789 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.913 7.118 -13.331 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -8.746 7.036 -14.871 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -11.223 6.649 -14.928 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.148 7.237 -11.252 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -13.352 7.127 -13.804 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -11.277 7.710 -10.124 1.00 0.00 H new ATOM 0 HH TYR A 26 -13.468 7.903 -10.318 1.00 0.00 H new ATOM 386 N ASP A 27 -6.483 5.270 -15.444 1.00 0.00 N ATOM 387 CA ASP A 27 -5.083 5.136 -15.831 1.00 0.00 C ATOM 388 C ASP A 27 -4.297 6.392 -15.469 1.00 0.00 C ATOM 389 O ASP A 27 -4.242 7.347 -16.244 1.00 0.00 O ATOM 390 CB ASP A 27 -4.971 4.863 -17.331 1.00 0.00 C ATOM 391 CG ASP A 27 -5.884 5.753 -18.151 1.00 0.00 C ATOM 392 OD1 ASP A 27 -6.030 6.942 -17.798 1.00 0.00 O ATOM 393 OD2 ASP A 27 -6.454 5.260 -19.147 1.00 0.00 O ATOM 0 H ASP A 27 -7.089 5.642 -16.175 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.659 4.294 -15.284 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.939 5.014 -17.649 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.215 3.819 -17.527 1.00 0.00 H new ATOM 398 N TYR A 28 -3.691 6.384 -14.287 1.00 0.00 N ATOM 399 CA TYR A 28 -2.911 7.524 -13.820 1.00 0.00 C ATOM 400 C TYR A 28 -1.611 7.654 -14.608 1.00 0.00 C ATOM 401 O TYR A 28 -1.053 6.660 -15.072 1.00 0.00 O ATOM 402 CB TYR A 28 -2.604 7.383 -12.328 1.00 0.00 C ATOM 403 CG TYR A 28 -1.761 8.509 -11.774 1.00 0.00 C ATOM 404 CD1 TYR A 28 -2.119 9.836 -11.977 1.00 0.00 C ATOM 405 CD2 TYR A 28 -0.606 8.245 -11.048 1.00 0.00 C ATOM 406 CE1 TYR A 28 -1.350 10.868 -11.473 1.00 0.00 C ATOM 407 CE2 TYR A 28 0.167 9.271 -10.539 1.00 0.00 C ATOM 408 CZ TYR A 28 -0.208 10.580 -10.755 1.00 0.00 C ATOM 409 OH TYR A 28 0.559 11.605 -10.250 1.00 0.00 O ATOM 0 H TYR A 28 -3.725 5.601 -13.635 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.503 8.426 -13.978 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.542 7.337 -11.775 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.088 6.438 -12.160 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.013 10.065 -12.538 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.308 7.221 -10.879 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.642 11.894 -11.640 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.061 9.049 -9.975 1.00 0.00 H new ATOM 0 HH TYR A 28 1.327 11.232 -9.769 1.00 0.00 H new ATOM 507 N GLU A 35 7.050 8.793 -7.978 1.00 0.00 N ATOM 508 CA GLU A 35 5.654 8.413 -8.165 1.00 0.00 C ATOM 509 C GLU A 35 5.526 7.312 -9.215 1.00 0.00 C ATOM 510 O GLU A 35 6.415 7.127 -10.048 1.00 0.00 O ATOM 511 CB GLU A 35 4.823 9.628 -8.581 1.00 0.00 C ATOM 512 CG GLU A 35 4.687 10.675 -7.488 1.00 0.00 C ATOM 513 CD GLU A 35 6.027 11.107 -6.925 1.00 0.00 C ATOM 514 OE1 GLU A 35 6.978 11.276 -7.717 1.00 0.00 O ATOM 515 OE2 GLU A 35 6.125 11.277 -5.691 1.00 0.00 O ATOM 0 HA GLU A 35 5.277 8.032 -7.216 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.280 10.087 -9.458 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.829 9.293 -8.878 1.00 0.00 H new ATOM 0 HG2 GLU A 35 4.167 11.546 -7.887 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.070 10.276 -6.683 1.00 0.00 H new ATOM 522 N LEU A 36 4.416 6.585 -9.168 1.00 0.00 N ATOM 523 CA LEU A 36 4.171 5.501 -10.114 1.00 0.00 C ATOM 524 C LEU A 36 2.892 5.750 -10.907 1.00 0.00 C ATOM 525 O LEU A 36 1.898 6.232 -10.365 1.00 0.00 O ATOM 526 CB LEU A 36 4.075 4.165 -9.376 1.00 0.00 C ATOM 527 CG LEU A 36 3.827 2.933 -10.247 1.00 0.00 C ATOM 528 CD1 LEU A 36 5.146 2.326 -10.700 1.00 0.00 C ATOM 529 CD2 LEU A 36 2.996 1.906 -9.494 1.00 0.00 C ATOM 0 H LEU A 36 3.671 6.726 -8.486 1.00 0.00 H new ATOM 0 HA LEU A 36 5.008 5.464 -10.811 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.000 4.012 -8.821 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.271 4.235 -8.643 1.00 0.00 H new ATOM 0 HG LEU A 36 3.270 3.243 -11.131 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.950 1.450 -11.319 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.705 3.061 -11.278 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.729 2.031 -9.828 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.829 1.036 -10.129 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.526 1.600 -8.592 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.036 2.344 -9.220 1.00 0.00 H new ATOM 541 N ALA A 37 2.925 5.417 -12.193 1.00 0.00 N ATOM 542 CA ALA A 37 1.767 5.600 -13.060 1.00 0.00 C ATOM 543 C ALA A 37 0.872 4.366 -13.048 1.00 0.00 C ATOM 544 O ALA A 37 1.183 3.355 -13.680 1.00 0.00 O ATOM 545 CB ALA A 37 2.215 5.916 -14.479 1.00 0.00 C ATOM 0 H ALA A 37 3.741 5.019 -12.658 1.00 0.00 H new ATOM 0 HA ALA A 37 1.187 6.440 -12.678 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.340 6.050 -15.115 1.00 0.00 H new ATOM 0 HB2 ALA A 37 2.807 6.831 -14.478 1.00 0.00 H new ATOM 0 HB3 ALA A 37 2.819 5.093 -14.861 1.00 0.00 H new ATOM 551 N LEU A 38 -0.240 4.454 -12.327 1.00 0.00 N ATOM 552 CA LEU A 38 -1.181 3.343 -12.233 1.00 0.00 C ATOM 553 C LEU A 38 -1.781 3.020 -13.597 1.00 0.00 C ATOM 554 O LEU A 38 -1.759 3.849 -14.508 1.00 0.00 O ATOM 555 CB LEU A 38 -2.295 3.675 -11.239 1.00 0.00 C ATOM 556 CG LEU A 38 -1.881 3.755 -9.769 1.00 0.00 C ATOM 557 CD1 LEU A 38 -2.972 4.417 -8.942 1.00 0.00 C ATOM 558 CD2 LEU A 38 -1.566 2.369 -9.227 1.00 0.00 C ATOM 0 H LEU A 38 -0.512 5.283 -11.799 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.636 2.467 -11.880 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.736 4.630 -11.524 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.077 2.922 -11.335 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.980 4.364 -9.699 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -2.659 4.465 -7.899 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.149 5.426 -9.314 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -3.891 3.835 -9.019 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.273 2.446 -8.180 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.449 1.736 -9.311 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.749 1.931 -9.801 1.00 0.00 H new ATOM 570 N ARG A 39 -2.319 1.812 -13.731 1.00 0.00 N ATOM 571 CA ARG A 39 -2.926 1.381 -14.984 1.00 0.00 C ATOM 572 C ARG A 39 -4.407 1.070 -14.792 1.00 0.00 C ATOM 573 O ARG A 39 -4.817 0.576 -13.741 1.00 0.00 O ATOM 574 CB ARG A 39 -2.202 0.148 -15.529 1.00 0.00 C ATOM 575 CG ARG A 39 -2.662 -0.264 -16.918 1.00 0.00 C ATOM 576 CD ARG A 39 -1.607 -1.096 -17.630 1.00 0.00 C ATOM 577 NE ARG A 39 -2.198 -2.033 -18.581 1.00 0.00 N ATOM 578 CZ ARG A 39 -2.745 -1.662 -19.734 1.00 0.00 C ATOM 579 NH1 ARG A 39 -2.774 -0.382 -20.076 1.00 0.00 N ATOM 580 NH2 ARG A 39 -3.263 -2.574 -20.547 1.00 0.00 N ATOM 0 H ARG A 39 -2.347 1.115 -12.987 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.833 2.196 -15.702 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.131 0.348 -15.555 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.354 -0.685 -14.843 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.587 -0.835 -16.842 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.885 0.625 -17.508 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.917 -0.435 -18.154 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.023 -1.647 -16.893 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.191 -3.026 -18.348 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.376 0.321 -19.454 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.194 -0.100 -20.962 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.241 -3.560 -20.287 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.683 -2.289 -21.432 1.00 0.00 H new ATOM 594 N ARG A 40 -5.206 1.364 -15.813 1.00 0.00 N ATOM 595 CA ARG A 40 -6.642 1.118 -15.755 1.00 0.00 C ATOM 596 C ARG A 40 -6.937 -0.379 -15.762 1.00 0.00 C ATOM 597 O ARG A 40 -6.550 -1.094 -16.685 1.00 0.00 O ATOM 598 CB ARG A 40 -7.344 1.792 -16.935 1.00 0.00 C ATOM 599 CG ARG A 40 -8.848 1.574 -16.954 1.00 0.00 C ATOM 600 CD ARG A 40 -9.567 2.710 -17.664 1.00 0.00 C ATOM 601 NE ARG A 40 -10.980 2.775 -17.301 1.00 0.00 N ATOM 602 CZ ARG A 40 -11.905 1.962 -17.798 1.00 0.00 C ATOM 603 NH1 ARG A 40 -11.567 1.025 -18.674 1.00 0.00 N ATOM 604 NH2 ARG A 40 -13.171 2.083 -17.419 1.00 0.00 N ATOM 0 H ARG A 40 -4.883 1.773 -16.690 1.00 0.00 H new ATOM 0 HA ARG A 40 -7.021 1.542 -14.825 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.141 2.862 -16.904 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.919 1.413 -17.864 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -9.074 0.631 -17.452 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -9.218 1.491 -15.932 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -9.085 3.656 -17.415 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -9.475 2.579 -18.742 1.00 0.00 H new ATOM 0 HE ARG A 40 -11.273 3.484 -16.629 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -10.595 0.928 -18.967 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -12.279 0.402 -19.054 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -13.435 2.801 -16.745 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -13.880 1.458 -17.802 1.00 0.00 H new ATOM 618 N ASN A 41 -7.626 -0.846 -14.725 1.00 0.00 N ATOM 619 CA ASN A 41 -7.972 -2.258 -14.611 1.00 0.00 C ATOM 620 C ASN A 41 -6.752 -3.088 -14.224 1.00 0.00 C ATOM 621 O ASN A 41 -6.561 -4.197 -14.722 1.00 0.00 O ATOM 622 CB ASN A 41 -8.554 -2.770 -15.930 1.00 0.00 C ATOM 623 CG ASN A 41 -9.526 -1.788 -16.554 1.00 0.00 C ATOM 624 OD1 ASN A 41 -10.206 -1.040 -15.851 1.00 0.00 O ATOM 625 ND2 ASN A 41 -9.597 -1.786 -17.880 1.00 0.00 N ATOM 0 H ASN A 41 -7.955 -0.267 -13.952 1.00 0.00 H new ATOM 0 HA ASN A 41 -8.722 -2.360 -13.827 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.742 -2.967 -16.630 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -9.062 -3.719 -15.756 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -10.234 -1.147 -18.356 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -9.015 -2.423 -18.423 1.00 0.00 H new ATOM 632 N GLU A 42 -5.930 -2.543 -13.333 1.00 0.00 N ATOM 633 CA GLU A 42 -4.728 -3.233 -12.880 1.00 0.00 C ATOM 634 C GLU A 42 -4.661 -3.265 -11.356 1.00 0.00 C ATOM 635 O GLU A 42 -4.999 -2.287 -10.690 1.00 0.00 O ATOM 636 CB GLU A 42 -3.479 -2.552 -13.442 1.00 0.00 C ATOM 637 CG GLU A 42 -3.054 -3.085 -14.800 1.00 0.00 C ATOM 638 CD GLU A 42 -3.004 -4.600 -14.843 1.00 0.00 C ATOM 639 OE1 GLU A 42 -2.254 -5.191 -14.037 1.00 0.00 O ATOM 640 OE2 GLU A 42 -3.713 -5.194 -15.681 1.00 0.00 O ATOM 0 H GLU A 42 -6.074 -1.626 -12.911 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.769 -4.259 -13.247 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.665 -1.481 -13.523 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.657 -2.680 -12.737 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.748 -2.726 -15.560 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.072 -2.686 -15.052 1.00 0.00 H new ATOM 647 N GLU A 43 -4.223 -4.396 -10.812 1.00 0.00 N ATOM 648 CA GLU A 43 -4.113 -4.556 -9.367 1.00 0.00 C ATOM 649 C GLU A 43 -2.724 -4.155 -8.879 1.00 0.00 C ATOM 650 O GLU A 43 -1.751 -4.208 -9.632 1.00 0.00 O ATOM 651 CB GLU A 43 -4.408 -6.003 -8.967 1.00 0.00 C ATOM 652 CG GLU A 43 -5.789 -6.480 -9.384 1.00 0.00 C ATOM 653 CD GLU A 43 -5.820 -7.004 -10.807 1.00 0.00 C ATOM 654 OE1 GLU A 43 -5.661 -6.191 -11.741 1.00 0.00 O ATOM 655 OE2 GLU A 43 -6.003 -8.226 -10.986 1.00 0.00 O ATOM 0 H GLU A 43 -3.939 -5.215 -11.350 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.847 -3.901 -8.898 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.657 -6.655 -9.414 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.311 -6.099 -7.886 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.119 -7.266 -8.704 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.498 -5.657 -9.288 1.00 0.00 H new ATOM 662 N TYR A 44 -2.639 -3.754 -7.616 1.00 0.00 N ATOM 663 CA TYR A 44 -1.371 -3.341 -7.028 1.00 0.00 C ATOM 664 C TYR A 44 -1.323 -3.680 -5.541 1.00 0.00 C ATOM 665 O TYR A 44 -2.333 -3.596 -4.841 1.00 0.00 O ATOM 666 CB TYR A 44 -1.157 -1.839 -7.227 1.00 0.00 C ATOM 667 CG TYR A 44 -1.033 -1.432 -8.678 1.00 0.00 C ATOM 668 CD1 TYR A 44 -2.159 -1.129 -9.433 1.00 0.00 C ATOM 669 CD2 TYR A 44 0.210 -1.352 -9.294 1.00 0.00 C ATOM 670 CE1 TYR A 44 -2.051 -0.757 -10.759 1.00 0.00 C ATOM 671 CE2 TYR A 44 0.327 -0.980 -10.619 1.00 0.00 C ATOM 672 CZ TYR A 44 -0.806 -0.684 -11.348 1.00 0.00 C ATOM 673 OH TYR A 44 -0.693 -0.314 -12.668 1.00 0.00 O ATOM 0 H TYR A 44 -3.434 -3.706 -6.979 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.572 -3.885 -7.532 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.990 -1.299 -6.777 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.256 -1.535 -6.695 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.136 -1.185 -8.975 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.099 -1.585 -8.727 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.937 -0.525 -11.331 1.00 0.00 H new ATOM 0 HE2 TYR A 44 1.301 -0.921 -11.082 1.00 0.00 H new ATOM 0 HH TYR A 44 0.252 -0.311 -12.927 1.00 0.00 H new ATOM 683 N CYS A 45 -0.143 -4.063 -5.066 1.00 0.00 N ATOM 684 CA CYS A 45 0.038 -4.415 -3.662 1.00 0.00 C ATOM 685 C CYS A 45 0.386 -3.183 -2.833 1.00 0.00 C ATOM 686 O CYS A 45 1.252 -2.392 -3.210 1.00 0.00 O ATOM 687 CB CYS A 45 1.136 -5.469 -3.517 1.00 0.00 C ATOM 688 SG CYS A 45 1.489 -5.937 -1.807 1.00 0.00 S ATOM 0 H CYS A 45 0.702 -4.138 -5.632 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.901 -4.826 -3.292 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.845 -6.360 -4.074 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.050 -5.091 -3.975 1.00 0.00 H new ATOM 0 HG CYS A 45 2.429 -6.835 -1.788 1.00 0.00 H new ATOM 694 N LEU A 46 -0.295 -3.026 -1.703 1.00 0.00 N ATOM 695 CA LEU A 46 -0.059 -1.889 -0.820 1.00 0.00 C ATOM 696 C LEU A 46 1.120 -2.156 0.109 1.00 0.00 C ATOM 697 O LEU A 46 1.047 -3.012 0.992 1.00 0.00 O ATOM 698 CB LEU A 46 -1.314 -1.588 0.002 1.00 0.00 C ATOM 699 CG LEU A 46 -1.359 -0.218 0.681 1.00 0.00 C ATOM 700 CD1 LEU A 46 -1.243 0.893 -0.351 1.00 0.00 C ATOM 701 CD2 LEU A 46 -2.639 -0.066 1.489 1.00 0.00 C ATOM 0 H LEU A 46 -1.015 -3.671 -1.377 1.00 0.00 H new ATOM 0 HA LEU A 46 0.179 -1.023 -1.438 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.182 -1.676 -0.652 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -1.414 -2.355 0.770 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.511 -0.143 1.362 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.277 1.860 0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.299 0.795 -0.887 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.070 0.821 -1.057 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.654 0.914 1.965 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -3.500 -0.162 0.828 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -2.681 -0.842 2.254 1.00 0.00 H new ATOM 713 N LEU A 47 2.205 -1.418 -0.094 1.00 0.00 N ATOM 714 CA LEU A 47 3.401 -1.573 0.728 1.00 0.00 C ATOM 715 C LEU A 47 3.277 -0.781 2.026 1.00 0.00 C ATOM 716 O LEU A 47 3.397 -1.336 3.118 1.00 0.00 O ATOM 717 CB LEU A 47 4.639 -1.116 -0.046 1.00 0.00 C ATOM 718 CG LEU A 47 4.965 -1.903 -1.315 1.00 0.00 C ATOM 719 CD1 LEU A 47 5.794 -1.057 -2.269 1.00 0.00 C ATOM 720 CD2 LEU A 47 5.696 -3.192 -0.970 1.00 0.00 C ATOM 0 H LEU A 47 2.282 -0.706 -0.820 1.00 0.00 H new ATOM 0 HA LEU A 47 3.506 -2.629 0.977 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.508 -0.068 -0.316 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.500 -1.168 0.621 1.00 0.00 H new ATOM 0 HG LEU A 47 4.029 -2.161 -1.810 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.017 -1.634 -3.167 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.234 -0.162 -2.542 1.00 0.00 H new ATOM 0 HD13 LEU A 47 6.726 -0.768 -1.783 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.920 -3.739 -1.886 1.00 0.00 H new ATOM 0 HD22 LEU A 47 6.625 -2.956 -0.452 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.067 -3.806 -0.325 1.00 0.00 H new ATOM 732 N ASP A 48 3.033 0.519 1.898 1.00 0.00 N ATOM 733 CA ASP A 48 2.889 1.387 3.060 1.00 0.00 C ATOM 734 C ASP A 48 2.012 2.592 2.733 1.00 0.00 C ATOM 735 O ASP A 48 2.299 3.348 1.805 1.00 0.00 O ATOM 736 CB ASP A 48 4.262 1.857 3.546 1.00 0.00 C ATOM 737 CG ASP A 48 4.986 0.795 4.349 1.00 0.00 C ATOM 738 OD1 ASP A 48 4.588 0.551 5.507 1.00 0.00 O ATOM 739 OD2 ASP A 48 5.952 0.206 3.818 1.00 0.00 O ATOM 0 H ASP A 48 2.931 0.994 1.001 1.00 0.00 H new ATOM 0 HA ASP A 48 2.408 0.814 3.853 1.00 0.00 H new ATOM 0 HB2 ASP A 48 4.872 2.138 2.687 1.00 0.00 H new ATOM 0 HB3 ASP A 48 4.141 2.751 4.157 1.00 0.00 H new ATOM 744 N SER A 49 0.941 2.763 3.501 1.00 0.00 N ATOM 745 CA SER A 49 0.018 3.873 3.290 1.00 0.00 C ATOM 746 C SER A 49 0.274 4.990 4.297 1.00 0.00 C ATOM 747 O SER A 49 -0.662 5.610 4.803 1.00 0.00 O ATOM 748 CB SER A 49 -1.429 3.389 3.404 1.00 0.00 C ATOM 749 OG SER A 49 -1.680 2.319 2.510 1.00 0.00 O ATOM 0 H SER A 49 0.691 2.148 4.275 1.00 0.00 H new ATOM 0 HA SER A 49 0.184 4.266 2.287 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.629 3.068 4.426 1.00 0.00 H new ATOM 0 HB3 SER A 49 -2.110 4.213 3.190 1.00 0.00 H new ATOM 0 HG SER A 49 -2.304 2.614 1.814 1.00 0.00 H new ATOM 755 N SER A 50 1.547 5.242 4.582 1.00 0.00 N ATOM 756 CA SER A 50 1.927 6.282 5.530 1.00 0.00 C ATOM 757 C SER A 50 1.083 7.536 5.329 1.00 0.00 C ATOM 758 O SER A 50 0.481 8.050 6.271 1.00 0.00 O ATOM 759 CB SER A 50 3.411 6.623 5.379 1.00 0.00 C ATOM 760 OG SER A 50 3.898 7.300 6.524 1.00 0.00 O ATOM 0 H SER A 50 2.333 4.740 4.170 1.00 0.00 H new ATOM 0 HA SER A 50 1.749 5.903 6.536 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.983 5.709 5.223 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.556 7.245 4.496 1.00 0.00 H new ATOM 0 HG SER A 50 4.849 7.505 6.403 1.00 0.00 H new ATOM 766 N GLU A 51 1.044 8.023 4.092 1.00 0.00 N ATOM 767 CA GLU A 51 0.274 9.218 3.766 1.00 0.00 C ATOM 768 C GLU A 51 -1.164 8.857 3.404 1.00 0.00 C ATOM 769 O GLU A 51 -1.470 7.700 3.112 1.00 0.00 O ATOM 770 CB GLU A 51 0.929 9.974 2.608 1.00 0.00 C ATOM 771 CG GLU A 51 2.018 10.937 3.049 1.00 0.00 C ATOM 772 CD GLU A 51 3.380 10.275 3.140 1.00 0.00 C ATOM 773 OE1 GLU A 51 4.055 10.162 2.096 1.00 0.00 O ATOM 774 OE2 GLU A 51 3.769 9.869 4.255 1.00 0.00 O ATOM 0 H GLU A 51 1.536 7.609 3.300 1.00 0.00 H new ATOM 0 HA GLU A 51 0.258 9.860 4.647 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.354 9.254 1.909 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.162 10.529 2.067 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.069 11.769 2.346 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.756 11.356 4.021 1.00 0.00 H new ATOM 781 N ILE A 52 -2.042 9.854 3.425 1.00 0.00 N ATOM 782 CA ILE A 52 -3.446 9.642 3.099 1.00 0.00 C ATOM 783 C ILE A 52 -3.692 9.797 1.602 1.00 0.00 C ATOM 784 O ILE A 52 -4.247 8.906 0.957 1.00 0.00 O ATOM 785 CB ILE A 52 -4.356 10.623 3.861 1.00 0.00 C ATOM 786 CG1 ILE A 52 -4.137 10.489 5.370 1.00 0.00 C ATOM 787 CG2 ILE A 52 -5.815 10.375 3.509 1.00 0.00 C ATOM 788 CD1 ILE A 52 -4.445 11.754 6.140 1.00 0.00 C ATOM 0 H ILE A 52 -1.805 10.817 3.665 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.690 8.624 3.402 1.00 0.00 H new ATOM 0 HB ILE A 52 -4.098 11.640 3.564 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -4.763 9.681 5.749 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.101 10.204 5.555 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -6.445 11.076 4.056 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -5.960 10.516 2.438 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.087 9.355 3.781 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.268 11.586 7.202 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -3.801 12.560 5.788 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -5.488 12.029 5.986 1.00 0.00 H new ATOM 800 N HIS A 53 -3.274 10.933 1.053 1.00 0.00 N ATOM 801 CA HIS A 53 -3.446 11.204 -0.369 1.00 0.00 C ATOM 802 C HIS A 53 -2.471 10.377 -1.202 1.00 0.00 C ATOM 803 O HIS A 53 -2.803 9.931 -2.300 1.00 0.00 O ATOM 804 CB HIS A 53 -3.243 12.693 -0.654 1.00 0.00 C ATOM 805 CG HIS A 53 -3.924 13.590 0.333 1.00 0.00 C ATOM 806 ND1 HIS A 53 -5.285 13.813 0.334 1.00 0.00 N ATOM 807 CD2 HIS A 53 -3.423 14.321 1.356 1.00 0.00 C ATOM 808 CE1 HIS A 53 -5.592 14.643 1.315 1.00 0.00 C ATOM 809 NE2 HIS A 53 -4.480 14.967 1.951 1.00 0.00 N ATOM 0 H HIS A 53 -2.814 11.681 1.572 1.00 0.00 H new ATOM 0 HA HIS A 53 -4.462 10.924 -0.647 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -2.175 12.912 -0.655 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -3.615 12.917 -1.654 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -2.386 14.385 1.650 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -6.584 14.997 1.556 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -4.416 15.594 2.753 1.00 0.00 H new ATOM 818 N TRP A 54 -1.270 10.178 -0.673 1.00 0.00 N ATOM 819 CA TRP A 54 -0.247 9.406 -1.368 1.00 0.00 C ATOM 820 C TRP A 54 -0.036 8.053 -0.697 1.00 0.00 C ATOM 821 O TRP A 54 0.286 7.982 0.489 1.00 0.00 O ATOM 822 CB TRP A 54 1.071 10.181 -1.404 1.00 0.00 C ATOM 823 CG TRP A 54 0.954 11.520 -2.068 1.00 0.00 C ATOM 824 CD1 TRP A 54 1.174 12.741 -1.496 1.00 0.00 C ATOM 825 CD2 TRP A 54 0.588 11.772 -3.429 1.00 0.00 C ATOM 826 NE1 TRP A 54 0.966 13.737 -2.419 1.00 0.00 N ATOM 827 CE2 TRP A 54 0.607 13.169 -3.613 1.00 0.00 C ATOM 828 CE3 TRP A 54 0.248 10.955 -4.510 1.00 0.00 C ATOM 829 CZ2 TRP A 54 0.297 13.763 -4.834 1.00 0.00 C ATOM 830 CZ3 TRP A 54 -0.059 11.546 -5.721 1.00 0.00 C ATOM 831 CH2 TRP A 54 -0.032 12.938 -5.875 1.00 0.00 C ATOM 0 H TRP A 54 -0.980 10.541 0.235 1.00 0.00 H new ATOM 0 HA TRP A 54 -0.588 9.236 -2.389 1.00 0.00 H new ATOM 0 HB2 TRP A 54 1.431 10.319 -0.385 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.819 9.587 -1.929 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.468 12.900 -0.469 1.00 0.00 H new ATOM 0 HE1 TRP A 54 1.063 14.737 -2.244 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.225 9.881 -4.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.316 14.836 -4.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -0.324 10.924 -6.563 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -0.276 13.369 -6.835 1.00 0.00 H new ATOM 842 N TRP A 55 -0.220 6.983 -1.462 1.00 0.00 N ATOM 843 CA TRP A 55 -0.050 5.632 -0.940 1.00 0.00 C ATOM 844 C TRP A 55 1.085 4.910 -1.658 1.00 0.00 C ATOM 845 O TRP A 55 1.283 5.087 -2.860 1.00 0.00 O ATOM 846 CB TRP A 55 -1.349 4.839 -1.087 1.00 0.00 C ATOM 847 CG TRP A 55 -2.291 5.022 0.065 1.00 0.00 C ATOM 848 CD1 TRP A 55 -2.146 5.886 1.112 1.00 0.00 C ATOM 849 CD2 TRP A 55 -3.521 4.324 0.285 1.00 0.00 C ATOM 850 NE1 TRP A 55 -3.212 5.767 1.971 1.00 0.00 N ATOM 851 CE2 TRP A 55 -4.070 4.816 1.486 1.00 0.00 C ATOM 852 CE3 TRP A 55 -4.214 3.333 -0.415 1.00 0.00 C ATOM 853 CZ2 TRP A 55 -5.277 4.348 1.999 1.00 0.00 C ATOM 854 CZ3 TRP A 55 -5.411 2.869 0.095 1.00 0.00 C ATOM 855 CH2 TRP A 55 -5.934 3.377 1.292 1.00 0.00 C ATOM 0 H TRP A 55 -0.487 7.025 -2.446 1.00 0.00 H new ATOM 0 HA TRP A 55 0.204 5.707 0.117 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -1.849 5.142 -2.007 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.110 3.780 -1.187 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -1.316 6.563 1.246 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.343 6.300 2.830 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -3.820 2.936 -1.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -5.681 4.737 2.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -5.953 2.102 -0.438 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -6.873 2.995 1.664 1.00 0.00 H new ATOM 866 N ARG A 56 1.827 4.096 -0.914 1.00 0.00 N ATOM 867 CA ARG A 56 2.943 3.348 -1.480 1.00 0.00 C ATOM 868 C ARG A 56 2.505 1.944 -1.888 1.00 0.00 C ATOM 869 O ARG A 56 2.058 1.155 -1.055 1.00 0.00 O ATOM 870 CB ARG A 56 4.091 3.264 -0.474 1.00 0.00 C ATOM 871 CG ARG A 56 5.454 3.073 -1.119 1.00 0.00 C ATOM 872 CD ARG A 56 6.580 3.333 -0.131 1.00 0.00 C ATOM 873 NE ARG A 56 7.866 3.508 -0.800 1.00 0.00 N ATOM 874 CZ ARG A 56 8.574 2.505 -1.305 1.00 0.00 C ATOM 875 NH1 ARG A 56 8.124 1.261 -1.218 1.00 0.00 N ATOM 876 NH2 ARG A 56 9.736 2.744 -1.900 1.00 0.00 N ATOM 0 H ARG A 56 1.675 3.938 0.082 1.00 0.00 H new ATOM 0 HA ARG A 56 3.287 3.875 -2.370 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.106 4.175 0.124 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.903 2.437 0.210 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.535 2.057 -1.506 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.553 3.747 -1.970 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.351 4.224 0.453 1.00 0.00 H new ATOM 0 HD3 ARG A 56 6.646 2.501 0.570 1.00 0.00 H new ATOM 0 HE ARG A 56 8.241 4.453 -0.884 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.231 1.072 -0.762 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.670 0.493 -1.607 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.086 3.699 -1.970 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.279 1.972 -2.287 1.00 0.00 H new ATOM 890 N VAL A 57 2.636 1.639 -3.175 1.00 0.00 N ATOM 891 CA VAL A 57 2.255 0.330 -3.693 1.00 0.00 C ATOM 892 C VAL A 57 3.364 -0.264 -4.555 1.00 0.00 C ATOM 893 O VAL A 57 4.354 0.403 -4.856 1.00 0.00 O ATOM 894 CB VAL A 57 0.962 0.411 -4.525 1.00 0.00 C ATOM 895 CG1 VAL A 57 -0.180 0.961 -3.684 1.00 0.00 C ATOM 896 CG2 VAL A 57 1.179 1.263 -5.766 1.00 0.00 C ATOM 0 H VAL A 57 3.003 2.280 -3.878 1.00 0.00 H new ATOM 0 HA VAL A 57 2.084 -0.314 -2.831 1.00 0.00 H new ATOM 0 HB VAL A 57 0.694 -0.595 -4.846 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.086 1.011 -4.288 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.350 0.307 -2.829 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.076 1.960 -3.331 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.255 1.309 -6.342 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.472 2.270 -5.469 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.966 0.821 -6.378 1.00 0.00 H new ATOM 906 N GLN A 58 3.191 -1.521 -4.949 1.00 0.00 N ATOM 907 CA GLN A 58 4.178 -2.205 -5.776 1.00 0.00 C ATOM 908 C GLN A 58 3.498 -3.030 -6.864 1.00 0.00 C ATOM 909 O GLN A 58 2.692 -3.914 -6.573 1.00 0.00 O ATOM 910 CB GLN A 58 5.062 -3.107 -4.912 1.00 0.00 C ATOM 911 CG GLN A 58 6.112 -3.868 -5.705 1.00 0.00 C ATOM 912 CD GLN A 58 6.984 -4.743 -4.827 1.00 0.00 C ATOM 913 OE1 GLN A 58 6.613 -5.866 -4.485 1.00 0.00 O ATOM 914 NE2 GLN A 58 8.153 -4.232 -4.456 1.00 0.00 N ATOM 0 H GLN A 58 2.377 -2.087 -4.709 1.00 0.00 H new ATOM 0 HA GLN A 58 4.801 -1.449 -6.254 1.00 0.00 H new ATOM 0 HB2 GLN A 58 5.559 -2.499 -4.157 1.00 0.00 H new ATOM 0 HB3 GLN A 58 4.431 -3.820 -4.382 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.618 -4.488 -6.453 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.741 -3.158 -6.243 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.421 -3.297 -4.762 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.782 -4.775 -3.865 1.00 0.00 H new ATOM 923 N ASP A 59 3.829 -2.736 -8.116 1.00 0.00 N ATOM 924 CA ASP A 59 3.251 -3.451 -9.248 1.00 0.00 C ATOM 925 C ASP A 59 3.650 -4.923 -9.222 1.00 0.00 C ATOM 926 O ASP A 59 4.531 -5.324 -8.460 1.00 0.00 O ATOM 927 CB ASP A 59 3.696 -2.812 -10.564 1.00 0.00 C ATOM 928 CG ASP A 59 3.514 -3.740 -11.749 1.00 0.00 C ATOM 929 OD1 ASP A 59 2.355 -4.081 -12.062 1.00 0.00 O ATOM 930 OD2 ASP A 59 4.531 -4.126 -12.363 1.00 0.00 O ATOM 0 H ASP A 59 4.495 -2.007 -8.373 1.00 0.00 H new ATOM 0 HA ASP A 59 2.166 -3.386 -9.171 1.00 0.00 H new ATOM 0 HB2 ASP A 59 3.127 -1.898 -10.731 1.00 0.00 H new ATOM 0 HB3 ASP A 59 4.745 -2.525 -10.489 1.00 0.00 H new ATOM 935 N ARG A 60 2.997 -5.724 -10.058 1.00 0.00 N ATOM 936 CA ARG A 60 3.283 -7.152 -10.128 1.00 0.00 C ATOM 937 C ARG A 60 4.752 -7.396 -10.458 1.00 0.00 C ATOM 938 O ARG A 60 5.369 -8.324 -9.935 1.00 0.00 O ATOM 939 CB ARG A 60 2.395 -7.819 -11.180 1.00 0.00 C ATOM 940 CG ARG A 60 2.676 -9.302 -11.362 1.00 0.00 C ATOM 941 CD ARG A 60 2.103 -10.122 -10.217 1.00 0.00 C ATOM 942 NE ARG A 60 2.214 -11.557 -10.462 1.00 0.00 N ATOM 943 CZ ARG A 60 1.683 -12.482 -9.669 1.00 0.00 C ATOM 944 NH1 ARG A 60 1.008 -12.122 -8.587 1.00 0.00 N ATOM 945 NH2 ARG A 60 1.827 -13.768 -9.960 1.00 0.00 N ATOM 0 H ARG A 60 2.267 -5.408 -10.696 1.00 0.00 H new ATOM 0 HA ARG A 60 3.070 -7.589 -9.152 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.350 -7.688 -10.898 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.533 -7.312 -12.135 1.00 0.00 H new ATOM 0 HG2 ARG A 60 2.247 -9.642 -12.305 1.00 0.00 H new ATOM 0 HG3 ARG A 60 3.752 -9.465 -11.425 1.00 0.00 H new ATOM 0 HD2 ARG A 60 2.626 -9.870 -9.294 1.00 0.00 H new ATOM 0 HD3 ARG A 60 1.055 -9.859 -10.072 1.00 0.00 H new ATOM 0 HE ARG A 60 2.727 -11.867 -11.287 1.00 0.00 H new ATOM 0 HH11 ARG A 60 0.895 -11.134 -8.362 1.00 0.00 H new ATOM 0 HH12 ARG A 60 0.601 -12.833 -7.980 1.00 0.00 H new ATOM 0 HH21 ARG A 60 2.345 -14.048 -10.793 1.00 0.00 H new ATOM 0 HH22 ARG A 60 1.419 -14.477 -9.351 1.00 0.00 H new ATOM 959 N ASN A 61 5.306 -6.558 -11.328 1.00 0.00 N ATOM 960 CA ASN A 61 6.703 -6.684 -11.728 1.00 0.00 C ATOM 961 C ASN A 61 7.633 -6.225 -10.609 1.00 0.00 C ATOM 962 O ASN A 61 8.608 -6.900 -10.282 1.00 0.00 O ATOM 963 CB ASN A 61 6.968 -5.867 -12.994 1.00 0.00 C ATOM 964 CG ASN A 61 6.239 -6.420 -14.203 1.00 0.00 C ATOM 965 OD1 ASN A 61 6.564 -7.500 -14.697 1.00 0.00 O ATOM 966 ND2 ASN A 61 5.247 -5.681 -14.686 1.00 0.00 N ATOM 0 H ASN A 61 4.809 -5.784 -11.770 1.00 0.00 H new ATOM 0 HA ASN A 61 6.903 -7.736 -11.934 1.00 0.00 H new ATOM 0 HB2 ASN A 61 6.659 -4.835 -12.828 1.00 0.00 H new ATOM 0 HB3 ASN A 61 8.039 -5.851 -13.195 1.00 0.00 H new ATOM 0 HD21 ASN A 61 4.720 -6.002 -15.498 1.00 0.00 H new ATOM 0 HD22 ASN A 61 5.012 -4.792 -14.245 1.00 0.00 H new ATOM 973 N GLY A 62 7.322 -5.072 -10.024 1.00 0.00 N ATOM 974 CA GLY A 62 8.139 -4.543 -8.947 1.00 0.00 C ATOM 975 C GLY A 62 8.327 -3.042 -9.046 1.00 0.00 C ATOM 976 O GLY A 62 9.365 -2.511 -8.650 1.00 0.00 O ATOM 0 H GLY A 62 6.520 -4.495 -10.276 1.00 0.00 H new ATOM 0 HA2 GLY A 62 7.676 -4.786 -7.991 1.00 0.00 H new ATOM 0 HA3 GLY A 62 9.114 -5.030 -8.962 1.00 0.00 H new ATOM 980 N HIS A 63 7.321 -2.355 -9.579 1.00 0.00 N ATOM 981 CA HIS A 63 7.381 -0.905 -9.730 1.00 0.00 C ATOM 982 C HIS A 63 6.623 -0.210 -8.603 1.00 0.00 C ATOM 983 O HIS A 63 5.396 -0.281 -8.532 1.00 0.00 O ATOM 984 CB HIS A 63 6.803 -0.488 -11.083 1.00 0.00 C ATOM 985 CG HIS A 63 7.303 -1.314 -12.228 1.00 0.00 C ATOM 986 ND1 HIS A 63 6.564 -1.542 -13.370 1.00 0.00 N ATOM 987 CD2 HIS A 63 8.476 -1.966 -12.403 1.00 0.00 C ATOM 988 CE1 HIS A 63 7.261 -2.301 -14.197 1.00 0.00 C ATOM 989 NE2 HIS A 63 8.425 -2.571 -13.635 1.00 0.00 N ATOM 0 H HIS A 63 6.455 -2.779 -9.913 1.00 0.00 H new ATOM 0 HA HIS A 63 8.427 -0.602 -9.681 1.00 0.00 H new ATOM 0 HB2 HIS A 63 5.716 -0.559 -11.042 1.00 0.00 H new ATOM 0 HB3 HIS A 63 7.047 0.558 -11.266 1.00 0.00 H new ATOM 0 HD2 HIS A 63 9.299 -2.004 -11.704 1.00 0.00 H new ATOM 0 HE1 HIS A 63 6.934 -2.643 -15.168 1.00 0.00 H new ATOM 0 HE2 HIS A 63 9.166 -3.137 -14.049 1.00 0.00 H new ATOM 998 N GLU A 64 7.362 0.461 -7.725 1.00 0.00 N ATOM 999 CA GLU A 64 6.758 1.167 -6.601 1.00 0.00 C ATOM 1000 C GLU A 64 6.782 2.676 -6.830 1.00 0.00 C ATOM 1001 O GLU A 64 7.497 3.171 -7.701 1.00 0.00 O ATOM 1002 CB GLU A 64 7.491 0.826 -5.302 1.00 0.00 C ATOM 1003 CG GLU A 64 7.792 -0.655 -5.144 1.00 0.00 C ATOM 1004 CD GLU A 64 9.035 -0.913 -4.314 1.00 0.00 C ATOM 1005 OE1 GLU A 64 9.207 -0.238 -3.278 1.00 0.00 O ATOM 1006 OE2 GLU A 64 9.834 -1.791 -4.701 1.00 0.00 O ATOM 0 H GLU A 64 8.379 0.531 -7.770 1.00 0.00 H new ATOM 0 HA GLU A 64 5.720 0.845 -6.519 1.00 0.00 H new ATOM 0 HB2 GLU A 64 8.426 1.384 -5.265 1.00 0.00 H new ATOM 0 HB3 GLU A 64 6.888 1.158 -4.457 1.00 0.00 H new ATOM 0 HG2 GLU A 64 6.939 -1.147 -4.677 1.00 0.00 H new ATOM 0 HG3 GLU A 64 7.918 -1.103 -6.129 1.00 0.00 H new ATOM 1013 N GLY A 65 5.995 3.401 -6.042 1.00 0.00 N ATOM 1014 CA GLY A 65 5.940 4.845 -6.174 1.00 0.00 C ATOM 1015 C GLY A 65 4.686 5.437 -5.561 1.00 0.00 C ATOM 1016 O GLY A 65 3.660 4.764 -5.459 1.00 0.00 O ATOM 0 H GLY A 65 5.394 3.014 -5.314 1.00 0.00 H new ATOM 0 HA2 GLY A 65 6.816 5.284 -5.696 1.00 0.00 H new ATOM 0 HA3 GLY A 65 5.985 5.112 -7.230 1.00 0.00 H new ATOM 1020 N TYR A 66 4.769 6.697 -5.149 1.00 0.00 N ATOM 1021 CA TYR A 66 3.633 7.377 -4.539 1.00 0.00 C ATOM 1022 C TYR A 66 2.496 7.547 -5.542 1.00 0.00 C ATOM 1023 O TYR A 66 2.649 8.216 -6.564 1.00 0.00 O ATOM 1024 CB TYR A 66 4.060 8.743 -3.999 1.00 0.00 C ATOM 1025 CG TYR A 66 5.044 8.661 -2.854 1.00 0.00 C ATOM 1026 CD1 TYR A 66 4.819 7.811 -1.778 1.00 0.00 C ATOM 1027 CD2 TYR A 66 6.199 9.434 -2.848 1.00 0.00 C ATOM 1028 CE1 TYR A 66 5.715 7.733 -0.729 1.00 0.00 C ATOM 1029 CE2 TYR A 66 7.101 9.361 -1.804 1.00 0.00 C ATOM 1030 CZ TYR A 66 6.855 8.510 -0.747 1.00 0.00 C ATOM 1031 OH TYR A 66 7.750 8.436 0.295 1.00 0.00 O ATOM 0 H TYR A 66 5.611 7.268 -5.226 1.00 0.00 H new ATOM 0 HA TYR A 66 3.275 6.762 -3.713 1.00 0.00 H new ATOM 0 HB2 TYR A 66 4.505 9.321 -4.809 1.00 0.00 H new ATOM 0 HB3 TYR A 66 3.175 9.286 -3.668 1.00 0.00 H new ATOM 0 HD1 TYR A 66 3.928 7.201 -1.761 1.00 0.00 H new ATOM 0 HD2 TYR A 66 6.395 10.103 -3.673 1.00 0.00 H new ATOM 0 HE1 TYR A 66 5.524 7.068 0.100 1.00 0.00 H new ATOM 0 HE2 TYR A 66 7.995 9.968 -1.816 1.00 0.00 H new ATOM 0 HH TYR A 66 8.499 9.046 0.127 1.00 0.00 H new ATOM 1041 N VAL A 67 1.354 6.937 -5.241 1.00 0.00 N ATOM 1042 CA VAL A 67 0.189 7.020 -6.114 1.00 0.00 C ATOM 1043 C VAL A 67 -1.017 7.579 -5.368 1.00 0.00 C ATOM 1044 O VAL A 67 -1.157 7.420 -4.155 1.00 0.00 O ATOM 1045 CB VAL A 67 -0.174 5.643 -6.698 1.00 0.00 C ATOM 1046 CG1 VAL A 67 0.708 5.320 -7.895 1.00 0.00 C ATOM 1047 CG2 VAL A 67 -0.056 4.564 -5.632 1.00 0.00 C ATOM 0 H VAL A 67 1.211 6.380 -4.399 1.00 0.00 H new ATOM 0 HA VAL A 67 0.452 7.693 -6.930 1.00 0.00 H new ATOM 0 HB VAL A 67 -1.209 5.674 -7.038 1.00 0.00 H new ATOM 0 HG11 VAL A 67 0.436 4.343 -8.294 1.00 0.00 H new ATOM 0 HG12 VAL A 67 0.568 6.078 -8.665 1.00 0.00 H new ATOM 0 HG13 VAL A 67 1.753 5.307 -7.584 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -0.316 3.597 -6.063 1.00 0.00 H new ATOM 0 HG22 VAL A 67 0.968 4.531 -5.259 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -0.735 4.789 -4.809 1.00 0.00 H new ATOM 1057 N PRO A 68 -1.913 8.249 -6.109 1.00 0.00 N ATOM 1058 CA PRO A 68 -3.125 8.844 -5.538 1.00 0.00 C ATOM 1059 C PRO A 68 -4.134 7.790 -5.095 1.00 0.00 C ATOM 1060 O PRO A 68 -4.835 7.203 -5.918 1.00 0.00 O ATOM 1061 CB PRO A 68 -3.691 9.673 -6.694 1.00 0.00 C ATOM 1062 CG PRO A 68 -3.167 9.015 -7.924 1.00 0.00 C ATOM 1063 CD PRO A 68 -1.811 8.477 -7.560 1.00 0.00 C ATOM 0 HA PRO A 68 -2.910 9.427 -4.642 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -4.781 9.678 -6.681 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -3.367 10.712 -6.632 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -3.830 8.214 -8.251 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -3.097 9.726 -8.747 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.587 7.555 -8.097 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.019 9.186 -7.801 1.00 0.00 H new ATOM 1071 N SER A 69 -4.203 7.556 -3.788 1.00 0.00 N ATOM 1072 CA SER A 69 -5.124 6.570 -3.235 1.00 0.00 C ATOM 1073 C SER A 69 -6.465 6.612 -3.962 1.00 0.00 C ATOM 1074 O SER A 69 -7.118 5.585 -4.143 1.00 0.00 O ATOM 1075 CB SER A 69 -5.334 6.819 -1.740 1.00 0.00 C ATOM 1076 OG SER A 69 -6.060 8.016 -1.519 1.00 0.00 O ATOM 0 H SER A 69 -3.632 8.036 -3.092 1.00 0.00 H new ATOM 0 HA SER A 69 -4.686 5.582 -3.373 1.00 0.00 H new ATOM 0 HB2 SER A 69 -5.870 5.978 -1.300 1.00 0.00 H new ATOM 0 HB3 SER A 69 -4.368 6.878 -1.239 1.00 0.00 H new ATOM 0 HG SER A 69 -5.682 8.490 -0.749 1.00 0.00 H new ATOM 1082 N SER A 70 -6.869 7.809 -4.377 1.00 0.00 N ATOM 1083 CA SER A 70 -8.133 7.987 -5.082 1.00 0.00 C ATOM 1084 C SER A 70 -8.311 6.921 -6.158 1.00 0.00 C ATOM 1085 O SER A 70 -9.361 6.285 -6.250 1.00 0.00 O ATOM 1086 CB SER A 70 -8.198 9.380 -5.712 1.00 0.00 C ATOM 1087 OG SER A 70 -7.988 10.390 -4.740 1.00 0.00 O ATOM 0 H SER A 70 -6.339 8.669 -4.237 1.00 0.00 H new ATOM 0 HA SER A 70 -8.941 7.885 -4.358 1.00 0.00 H new ATOM 0 HB2 SER A 70 -7.445 9.463 -6.496 1.00 0.00 H new ATOM 0 HB3 SER A 70 -9.169 9.523 -6.186 1.00 0.00 H new ATOM 0 HG SER A 70 -8.033 11.270 -5.168 1.00 0.00 H new ATOM 1093 N TYR A 71 -7.276 6.730 -6.969 1.00 0.00 N ATOM 1094 CA TYR A 71 -7.317 5.743 -8.041 1.00 0.00 C ATOM 1095 C TYR A 71 -7.378 4.327 -7.476 1.00 0.00 C ATOM 1096 O TYR A 71 -8.161 3.495 -7.936 1.00 0.00 O ATOM 1097 CB TYR A 71 -6.093 5.890 -8.946 1.00 0.00 C ATOM 1098 CG TYR A 71 -6.181 7.063 -9.897 1.00 0.00 C ATOM 1099 CD1 TYR A 71 -6.561 8.321 -9.446 1.00 0.00 C ATOM 1100 CD2 TYR A 71 -5.884 6.913 -11.246 1.00 0.00 C ATOM 1101 CE1 TYR A 71 -6.643 9.395 -10.311 1.00 0.00 C ATOM 1102 CE2 TYR A 71 -5.962 7.982 -12.118 1.00 0.00 C ATOM 1103 CZ TYR A 71 -6.342 9.221 -11.645 1.00 0.00 C ATOM 1104 OH TYR A 71 -6.423 10.288 -12.511 1.00 0.00 O ATOM 0 H TYR A 71 -6.398 7.246 -6.904 1.00 0.00 H new ATOM 0 HA TYR A 71 -8.218 5.920 -8.628 1.00 0.00 H new ATOM 0 HB2 TYR A 71 -5.204 6.002 -8.325 1.00 0.00 H new ATOM 0 HB3 TYR A 71 -5.966 4.974 -9.523 1.00 0.00 H new ATOM 0 HD1 TYR A 71 -6.796 8.462 -8.401 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -5.587 5.944 -11.619 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -6.941 10.366 -9.944 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -5.727 7.848 -13.164 1.00 0.00 H new ATOM 0 HH TYR A 71 -6.177 9.996 -13.414 1.00 0.00 H new ATOM 1114 N LEU A 72 -6.547 4.061 -6.475 1.00 0.00 N ATOM 1115 CA LEU A 72 -6.504 2.746 -5.844 1.00 0.00 C ATOM 1116 C LEU A 72 -7.798 2.464 -5.086 1.00 0.00 C ATOM 1117 O LEU A 72 -8.398 3.367 -4.504 1.00 0.00 O ATOM 1118 CB LEU A 72 -5.311 2.654 -4.891 1.00 0.00 C ATOM 1119 CG LEU A 72 -3.929 2.665 -5.543 1.00 0.00 C ATOM 1120 CD1 LEU A 72 -2.839 2.574 -4.486 1.00 0.00 C ATOM 1121 CD2 LEU A 72 -3.802 1.525 -6.543 1.00 0.00 C ATOM 0 H LEU A 72 -5.893 4.738 -6.082 1.00 0.00 H new ATOM 0 HA LEU A 72 -6.393 1.997 -6.628 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -5.367 3.487 -4.190 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -5.408 1.739 -4.307 1.00 0.00 H new ATOM 0 HG LEU A 72 -3.809 3.607 -6.079 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -1.862 2.583 -4.969 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -2.917 3.425 -3.809 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -2.956 1.649 -3.921 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -2.812 1.548 -6.998 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -3.944 0.574 -6.030 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -4.560 1.635 -7.319 1.00 0.00 H new ATOM 1133 N VAL A 73 -8.221 1.204 -5.097 1.00 0.00 N ATOM 1134 CA VAL A 73 -9.442 0.802 -4.409 1.00 0.00 C ATOM 1135 C VAL A 73 -9.300 -0.593 -3.808 1.00 0.00 C ATOM 1136 O VAL A 73 -8.816 -1.515 -4.464 1.00 0.00 O ATOM 1137 CB VAL A 73 -10.654 0.818 -5.359 1.00 0.00 C ATOM 1138 CG1 VAL A 73 -10.594 2.027 -6.280 1.00 0.00 C ATOM 1139 CG2 VAL A 73 -10.718 -0.472 -6.163 1.00 0.00 C ATOM 0 H VAL A 73 -7.736 0.444 -5.575 1.00 0.00 H new ATOM 0 HA VAL A 73 -9.607 1.525 -3.610 1.00 0.00 H new ATOM 0 HB VAL A 73 -11.562 0.891 -4.760 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -11.458 2.022 -6.944 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -10.600 2.939 -5.684 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -9.680 1.988 -6.873 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -11.580 -0.443 -6.829 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -9.808 -0.579 -6.753 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -10.812 -1.320 -5.484 1.00 0.00 H new ATOM 1149 N GLU A 74 -9.725 -0.739 -2.557 1.00 0.00 N ATOM 1150 CA GLU A 74 -9.645 -2.021 -1.868 1.00 0.00 C ATOM 1151 C GLU A 74 -10.383 -3.105 -2.649 1.00 0.00 C ATOM 1152 O GLU A 74 -11.607 -3.069 -2.778 1.00 0.00 O ATOM 1153 CB GLU A 74 -10.228 -1.906 -0.459 1.00 0.00 C ATOM 1154 CG GLU A 74 -9.635 -2.897 0.529 1.00 0.00 C ATOM 1155 CD GLU A 74 -10.560 -3.182 1.696 1.00 0.00 C ATOM 1156 OE1 GLU A 74 -11.266 -2.249 2.134 1.00 0.00 O ATOM 1157 OE2 GLU A 74 -10.578 -4.336 2.171 1.00 0.00 O ATOM 0 H GLU A 74 -10.128 0.015 -2.000 1.00 0.00 H new ATOM 0 HA GLU A 74 -8.594 -2.300 -1.796 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -10.063 -0.894 -0.089 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -11.307 -2.056 -0.508 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -9.411 -3.830 0.012 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -8.690 -2.507 0.906 1.00 0.00 H new ATOM 1164 N LYS A 75 -9.630 -4.069 -3.168 1.00 0.00 N ATOM 1165 CA LYS A 75 -10.211 -5.165 -3.935 1.00 0.00 C ATOM 1166 C LYS A 75 -11.505 -5.653 -3.292 1.00 0.00 C ATOM 1167 O LYS A 75 -11.487 -6.256 -2.219 1.00 0.00 O ATOM 1168 CB LYS A 75 -9.215 -6.321 -4.045 1.00 0.00 C ATOM 1169 CG LYS A 75 -9.722 -7.484 -4.880 1.00 0.00 C ATOM 1170 CD LYS A 75 -9.486 -7.251 -6.363 1.00 0.00 C ATOM 1171 CE LYS A 75 -9.596 -8.545 -7.155 1.00 0.00 C ATOM 1172 NZ LYS A 75 -11.014 -8.915 -7.418 1.00 0.00 N ATOM 0 H LYS A 75 -8.616 -4.114 -3.071 1.00 0.00 H new ATOM 0 HA LYS A 75 -10.440 -4.795 -4.934 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -8.287 -5.950 -4.480 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -8.976 -6.680 -3.044 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -9.220 -8.401 -4.571 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -10.787 -7.626 -4.698 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -10.212 -6.530 -6.739 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -8.498 -6.815 -6.511 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -9.067 -8.437 -8.102 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -9.106 -9.350 -6.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -11.047 -9.802 -7.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -11.513 -9.043 -6.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -11.475 -8.159 -7.964 1.00 0.00 H new