USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 440 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 20 THR OG1 : rot -137:sc= -5.13! USER MOD Set 1.2: A 23 GLN : amide:sc= -13.9! C(o=-19!,f=-22!) USER MOD Single : A 21 LYS NZ :NH3+ 176:sc= -0.974 (180deg=-1.11) USER MOD Single : A 24 THR OG1 : rot -6:sc= -0.829 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.885 USER MOD Single : A 33 GLN : amide:sc= -0.749 X(o=-0.75,f=-0.38) USER MOD Single : A 34 GLN :FLIP amide:sc= -7.28! C(o=-13!,f=-7.3!) USER MOD Single : A 36 TYR OH : rot 165:sc= -0.448 USER MOD Single : A 38 SER OG : rot 180:sc= -0.0776 USER MOD Single : A 44 HIS : no HD1:sc= -0.216 X(o=-0.22,f=-0.42) USER MOD Single : A 46 THR OG1 : rot 44:sc= -6.85! USER MOD Single : A 47 SER OG : rot 180:sc= -0.552 USER MOD Single : A 52 THR OG1 : rot -140:sc= -4.99! USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN :FLIP amide:sc= -0.248 F(o=-2.5!,f=-0.25) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -0.264 X(o=-0.26,f=-0.28) USER MOD Single : A 62 ASN :FLIP amide:sc= -0.288 F(o=-1.5,f=-0.29) USER MOD Single : A 63 HIS : no HD1:sc= -2.76! C(o=-2.8!,f=-5.5!) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot -23:sc= -2.17! USER MOD ----------------------------------------------------------------- ATOM 305 N PHE A 19 5.975 -2.462 -4.131 1.00 0.00 N ATOM 306 CA PHE A 19 5.149 -3.559 -3.554 1.00 0.00 C ATOM 307 C PHE A 19 4.653 -4.472 -4.672 1.00 0.00 C ATOM 308 O PHE A 19 4.360 -4.028 -5.765 1.00 0.00 O ATOM 309 CB PHE A 19 3.937 -2.968 -2.834 1.00 0.00 C ATOM 310 CG PHE A 19 4.388 -2.131 -1.662 1.00 0.00 C ATOM 311 CD1 PHE A 19 5.187 -2.697 -0.661 1.00 0.00 C ATOM 312 CD2 PHE A 19 3.998 -0.791 -1.574 1.00 0.00 C ATOM 313 CE1 PHE A 19 5.598 -1.918 0.428 1.00 0.00 C ATOM 314 CE2 PHE A 19 4.407 -0.013 -0.486 1.00 0.00 C ATOM 315 CZ PHE A 19 5.208 -0.576 0.516 1.00 0.00 C ATOM 0 HA PHE A 19 5.759 -4.127 -2.852 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.356 -2.357 -3.525 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.283 -3.769 -2.489 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.486 -3.733 -0.729 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.381 -0.357 -2.346 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.216 -2.352 1.200 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.105 1.022 -0.418 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.525 0.025 1.356 1.00 0.00 H new ATOM 325 N THR A 20 4.526 -5.743 -4.403 1.00 0.00 N ATOM 326 CA THR A 20 4.016 -6.665 -5.452 1.00 0.00 C ATOM 327 C THR A 20 2.685 -6.090 -5.972 1.00 0.00 C ATOM 328 O THR A 20 1.758 -5.963 -5.198 1.00 0.00 O ATOM 329 CB THR A 20 3.757 -8.039 -4.828 1.00 0.00 C ATOM 330 OG1 THR A 20 2.810 -7.908 -3.781 1.00 0.00 O ATOM 331 CG2 THR A 20 5.066 -8.601 -4.269 1.00 0.00 C ATOM 0 H THR A 20 4.752 -6.178 -3.509 1.00 0.00 H new ATOM 0 HA THR A 20 4.738 -6.765 -6.263 1.00 0.00 H new ATOM 0 HB THR A 20 3.368 -8.718 -5.587 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.094 -8.447 -3.013 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.882 -9.579 -3.825 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.793 -8.700 -5.075 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.457 -7.925 -3.509 1.00 0.00 H new ATOM 339 N LYS A 21 2.549 -5.724 -7.245 1.00 0.00 N ATOM 340 CA LYS A 21 1.239 -5.175 -7.695 1.00 0.00 C ATOM 341 C LYS A 21 0.151 -5.932 -6.949 1.00 0.00 C ATOM 342 O LYS A 21 -0.918 -5.421 -6.697 1.00 0.00 O ATOM 343 CB LYS A 21 1.080 -5.380 -9.204 1.00 0.00 C ATOM 344 CG LYS A 21 2.420 -5.809 -9.802 1.00 0.00 C ATOM 345 CD LYS A 21 2.250 -6.078 -11.300 1.00 0.00 C ATOM 346 CE LYS A 21 3.599 -6.464 -11.907 1.00 0.00 C ATOM 347 NZ LYS A 21 4.553 -6.808 -10.815 1.00 0.00 N ATOM 0 H LYS A 21 3.274 -5.785 -7.959 1.00 0.00 H new ATOM 0 HA LYS A 21 1.175 -4.107 -7.489 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.322 -6.138 -9.401 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.738 -4.458 -9.673 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.166 -5.030 -9.644 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.784 -6.706 -9.300 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.527 -6.878 -11.456 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.856 -5.191 -11.797 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.478 -7.313 -12.580 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.992 -5.639 -12.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.450 -7.136 -11.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.728 -5.967 -10.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.148 -7.562 -10.225 1.00 0.00 H new ATOM 361 N ALA A 22 0.457 -7.140 -6.555 1.00 0.00 N ATOM 362 CA ALA A 22 -0.505 -7.961 -5.775 1.00 0.00 C ATOM 363 C ALA A 22 -0.787 -7.242 -4.456 1.00 0.00 C ATOM 364 O ALA A 22 -1.870 -6.745 -4.226 1.00 0.00 O ATOM 365 CB ALA A 22 0.136 -9.315 -5.484 1.00 0.00 C ATOM 0 H ALA A 22 1.349 -7.597 -6.746 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.432 -8.103 -6.330 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.558 -9.931 -4.911 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.374 -9.814 -6.423 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.050 -9.169 -4.909 1.00 0.00 H new ATOM 371 N GLN A 23 0.192 -7.158 -3.596 1.00 0.00 N ATOM 372 CA GLN A 23 -0.019 -6.433 -2.315 1.00 0.00 C ATOM 373 C GLN A 23 -0.850 -5.207 -2.625 1.00 0.00 C ATOM 374 O GLN A 23 -2.064 -5.224 -2.583 1.00 0.00 O ATOM 375 CB GLN A 23 1.329 -5.969 -1.762 1.00 0.00 C ATOM 376 CG GLN A 23 2.159 -7.177 -1.323 1.00 0.00 C ATOM 377 CD GLN A 23 3.635 -6.927 -1.638 1.00 0.00 C ATOM 378 OE1 GLN A 23 4.364 -7.845 -1.961 1.00 0.00 O ATOM 379 NE2 GLN A 23 4.111 -5.716 -1.553 1.00 0.00 N ATOM 0 H GLN A 23 1.122 -7.558 -3.725 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.509 -7.080 -1.587 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.868 -5.404 -2.522 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.173 -5.298 -0.917 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.029 -7.351 -0.255 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.814 -8.074 -1.837 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.500 -4.946 -1.282 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.095 -5.539 -1.757 1.00 0.00 H new ATOM 388 N THR A 24 -0.180 -4.153 -2.967 1.00 0.00 N ATOM 389 CA THR A 24 -0.866 -2.896 -3.325 1.00 0.00 C ATOM 390 C THR A 24 -2.242 -3.198 -3.928 1.00 0.00 C ATOM 391 O THR A 24 -3.195 -2.485 -3.680 1.00 0.00 O ATOM 392 CB THR A 24 -0.004 -2.169 -4.345 1.00 0.00 C ATOM 393 OG1 THR A 24 1.192 -1.723 -3.719 1.00 0.00 O ATOM 394 CG2 THR A 24 -0.768 -0.974 -4.901 1.00 0.00 C ATOM 0 H THR A 24 0.838 -4.111 -3.014 1.00 0.00 H new ATOM 0 HA THR A 24 -1.010 -2.280 -2.438 1.00 0.00 H new ATOM 0 HB THR A 24 0.245 -2.847 -5.161 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.145 -1.905 -2.757 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.149 -0.454 -5.632 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.684 -1.319 -5.381 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.019 -0.293 -4.088 1.00 0.00 H new ATOM 402 N TYR A 25 -2.379 -4.252 -4.702 1.00 0.00 N ATOM 403 CA TYR A 25 -3.718 -4.552 -5.265 1.00 0.00 C ATOM 404 C TYR A 25 -4.601 -4.979 -4.099 1.00 0.00 C ATOM 405 O TYR A 25 -5.459 -4.243 -3.656 1.00 0.00 O ATOM 406 CB TYR A 25 -3.625 -5.672 -6.309 1.00 0.00 C ATOM 407 CG TYR A 25 -4.781 -6.523 -6.242 1.00 0.00 C ATOM 408 CD1 TYR A 25 -5.917 -6.161 -6.912 1.00 0.00 C ATOM 409 CD2 TYR A 25 -4.685 -7.697 -5.553 1.00 0.00 C ATOM 410 CE1 TYR A 25 -7.001 -6.991 -6.889 1.00 0.00 C ATOM 411 CE2 TYR A 25 -5.757 -8.547 -5.522 1.00 0.00 C ATOM 412 CZ TYR A 25 -6.939 -8.205 -6.192 1.00 0.00 C ATOM 413 OH TYR A 25 -8.026 -9.053 -6.169 1.00 0.00 O ATOM 0 H TYR A 25 -1.634 -4.899 -4.959 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.133 -3.678 -5.767 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.542 -5.241 -7.307 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.723 -6.260 -6.140 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.956 -5.228 -7.454 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.771 -7.953 -5.037 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.906 -6.712 -7.408 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.692 -9.480 -4.982 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.809 -9.849 -5.641 1.00 0.00 H new ATOM 423 N GLU A 26 -4.362 -6.145 -3.559 1.00 0.00 N ATOM 424 CA GLU A 26 -5.155 -6.574 -2.381 1.00 0.00 C ATOM 425 C GLU A 26 -5.253 -5.356 -1.475 1.00 0.00 C ATOM 426 O GLU A 26 -6.315 -4.950 -1.044 1.00 0.00 O ATOM 427 CB GLU A 26 -4.406 -7.682 -1.647 1.00 0.00 C ATOM 428 CG GLU A 26 -5.108 -9.021 -1.861 1.00 0.00 C ATOM 429 CD GLU A 26 -6.540 -8.938 -1.329 1.00 0.00 C ATOM 430 OE1 GLU A 26 -6.809 -8.043 -0.544 1.00 0.00 O ATOM 431 OE2 GLU A 26 -7.345 -9.770 -1.715 1.00 0.00 O ATOM 0 H GLU A 26 -3.659 -6.809 -3.882 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.138 -6.946 -2.670 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.379 -7.739 -2.009 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.357 -7.455 -0.582 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.117 -9.273 -2.921 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.564 -9.815 -1.349 1.00 0.00 H new ATOM 438 N LEU A 27 -4.123 -4.757 -1.226 1.00 0.00 N ATOM 439 CA LEU A 27 -4.068 -3.537 -0.395 1.00 0.00 C ATOM 440 C LEU A 27 -5.133 -2.566 -0.896 1.00 0.00 C ATOM 441 O LEU A 27 -5.923 -2.037 -0.139 1.00 0.00 O ATOM 442 CB LEU A 27 -2.684 -2.927 -0.579 1.00 0.00 C ATOM 443 CG LEU A 27 -2.058 -2.608 0.768 1.00 0.00 C ATOM 444 CD1 LEU A 27 -0.786 -1.803 0.535 1.00 0.00 C ATOM 445 CD2 LEU A 27 -3.037 -1.803 1.618 1.00 0.00 C ATOM 0 H LEU A 27 -3.218 -5.074 -1.574 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.248 -3.756 0.657 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.046 -3.619 -1.128 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.757 -2.018 -1.177 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.819 -3.532 1.295 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.325 -1.566 1.494 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.091 -2.387 -0.068 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.031 -0.879 0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.582 -1.578 2.582 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.283 -0.872 1.107 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.947 -2.383 1.773 1.00 0.00 H new ATOM 457 N GLU A 28 -5.167 -2.346 -2.184 1.00 0.00 N ATOM 458 CA GLU A 28 -6.185 -1.431 -2.764 1.00 0.00 C ATOM 459 C GLU A 28 -7.569 -2.039 -2.540 1.00 0.00 C ATOM 460 O GLU A 28 -8.484 -1.383 -2.085 1.00 0.00 O ATOM 461 CB GLU A 28 -5.930 -1.277 -4.266 1.00 0.00 C ATOM 462 CG GLU A 28 -5.472 0.151 -4.570 1.00 0.00 C ATOM 463 CD GLU A 28 -6.694 1.060 -4.701 1.00 0.00 C ATOM 464 OE1 GLU A 28 -7.798 0.556 -4.582 1.00 0.00 O ATOM 465 OE2 GLU A 28 -6.505 2.246 -4.918 1.00 0.00 O ATOM 0 H GLU A 28 -4.528 -2.765 -2.860 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.127 -0.452 -2.288 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.171 -1.989 -4.590 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.839 -1.504 -4.824 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.820 0.512 -3.775 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.891 0.170 -5.492 1.00 0.00 H new ATOM 472 N ARG A 29 -7.723 -3.299 -2.851 1.00 0.00 N ATOM 473 CA ARG A 29 -9.042 -3.960 -2.651 1.00 0.00 C ATOM 474 C ARG A 29 -9.534 -3.650 -1.236 1.00 0.00 C ATOM 475 O ARG A 29 -10.715 -3.484 -1.003 1.00 0.00 O ATOM 476 CB ARG A 29 -8.886 -5.474 -2.836 1.00 0.00 C ATOM 477 CG ARG A 29 -8.921 -5.831 -4.328 1.00 0.00 C ATOM 478 CD ARG A 29 -9.696 -7.135 -4.520 1.00 0.00 C ATOM 479 NE ARG A 29 -11.146 -6.889 -4.279 1.00 0.00 N ATOM 480 CZ ARG A 29 -12.030 -7.771 -4.661 1.00 0.00 C ATOM 481 NH1 ARG A 29 -11.643 -8.865 -5.257 1.00 0.00 N ATOM 482 NH2 ARG A 29 -13.298 -7.557 -4.449 1.00 0.00 N ATOM 0 H ARG A 29 -6.991 -3.897 -3.235 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.765 -3.590 -3.378 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.945 -5.807 -2.397 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.685 -5.996 -2.311 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.393 -5.028 -4.894 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.906 -5.938 -4.712 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.543 -7.516 -5.530 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.326 -7.896 -3.833 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.448 -6.032 -3.816 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.651 -9.031 -5.424 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.333 -9.554 -5.556 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.600 -6.700 -3.985 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.988 -8.246 -4.747 1.00 0.00 H new ATOM 496 N ARG A 30 -8.636 -3.548 -0.289 1.00 0.00 N ATOM 497 CA ARG A 30 -9.062 -3.223 1.101 1.00 0.00 C ATOM 498 C ARG A 30 -9.733 -1.849 1.081 1.00 0.00 C ATOM 499 O ARG A 30 -10.801 -1.653 1.627 1.00 0.00 O ATOM 500 CB ARG A 30 -7.832 -3.167 2.023 1.00 0.00 C ATOM 501 CG ARG A 30 -8.100 -3.885 3.358 1.00 0.00 C ATOM 502 CD ARG A 30 -9.550 -3.684 3.802 1.00 0.00 C ATOM 503 NE ARG A 30 -10.347 -4.891 3.447 1.00 0.00 N ATOM 504 CZ ARG A 30 -11.514 -5.089 3.999 1.00 0.00 C ATOM 505 NH1 ARG A 30 -11.983 -4.228 4.860 1.00 0.00 N ATOM 506 NH2 ARG A 30 -12.208 -6.149 3.692 1.00 0.00 N ATOM 0 H ARG A 30 -7.632 -3.675 -0.419 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.749 -3.985 1.469 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.980 -3.629 1.524 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.565 -2.128 2.214 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.892 -4.950 3.252 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.424 -3.503 4.123 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.592 -3.510 4.877 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.971 -2.802 3.320 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.981 -5.563 2.773 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.438 -3.400 5.102 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.894 -4.383 5.291 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.840 -6.823 3.021 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.119 -6.304 4.123 1.00 0.00 H new ATOM 520 N PHE A 31 -9.104 -0.898 0.443 1.00 0.00 N ATOM 521 CA PHE A 31 -9.685 0.471 0.363 1.00 0.00 C ATOM 522 C PHE A 31 -11.144 0.373 -0.088 1.00 0.00 C ATOM 523 O PHE A 31 -12.007 1.064 0.415 1.00 0.00 O ATOM 524 CB PHE A 31 -8.879 1.296 -0.645 1.00 0.00 C ATOM 525 CG PHE A 31 -9.037 2.766 -0.346 1.00 0.00 C ATOM 526 CD1 PHE A 31 -10.301 3.366 -0.418 1.00 0.00 C ATOM 527 CD2 PHE A 31 -7.918 3.530 0.003 1.00 0.00 C ATOM 528 CE1 PHE A 31 -10.443 4.730 -0.142 1.00 0.00 C ATOM 529 CE2 PHE A 31 -8.061 4.896 0.279 1.00 0.00 C ATOM 530 CZ PHE A 31 -9.323 5.496 0.207 1.00 0.00 C ATOM 0 H PHE A 31 -8.207 -1.013 -0.029 1.00 0.00 H new ATOM 0 HA PHE A 31 -9.645 0.954 1.339 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -7.826 1.017 -0.598 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -9.220 1.083 -1.658 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -11.165 2.776 -0.686 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -6.944 3.067 0.060 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -11.417 5.193 -0.198 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -7.197 5.486 0.547 1.00 0.00 H new ATOM 0 HZ PHE A 31 -9.434 6.549 0.420 1.00 0.00 H new ATOM 540 N ARG A 32 -11.430 -0.493 -1.024 1.00 0.00 N ATOM 541 CA ARG A 32 -12.835 -0.645 -1.493 1.00 0.00 C ATOM 542 C ARG A 32 -13.665 -1.261 -0.368 1.00 0.00 C ATOM 543 O ARG A 32 -14.669 -0.719 0.048 1.00 0.00 O ATOM 544 CB ARG A 32 -12.878 -1.562 -2.716 1.00 0.00 C ATOM 545 CG ARG A 32 -12.400 -0.796 -3.955 1.00 0.00 C ATOM 546 CD ARG A 32 -10.908 -1.063 -4.196 1.00 0.00 C ATOM 547 NE ARG A 32 -10.197 0.220 -4.488 1.00 0.00 N ATOM 548 CZ ARG A 32 -10.730 1.122 -5.269 1.00 0.00 C ATOM 549 NH1 ARG A 32 -11.871 0.896 -5.860 1.00 0.00 N ATOM 550 NH2 ARG A 32 -10.104 2.249 -5.479 1.00 0.00 N ATOM 0 H ARG A 32 -10.751 -1.100 -1.483 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.238 0.330 -1.765 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.246 -2.435 -2.550 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.893 -1.928 -2.872 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.978 -1.102 -4.827 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.569 0.272 -3.820 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.470 -1.539 -3.319 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.784 -1.754 -5.030 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.282 0.394 -4.071 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.354 0.010 -5.714 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.280 1.606 -6.468 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.203 2.422 -5.034 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.516 2.956 -6.088 1.00 0.00 H new ATOM 564 N GLN A 33 -13.241 -2.389 0.136 1.00 0.00 N ATOM 565 CA GLN A 33 -13.991 -3.041 1.245 1.00 0.00 C ATOM 566 C GLN A 33 -14.054 -2.077 2.428 1.00 0.00 C ATOM 567 O GLN A 33 -15.108 -1.797 2.963 1.00 0.00 O ATOM 568 CB GLN A 33 -13.263 -4.319 1.667 1.00 0.00 C ATOM 569 CG GLN A 33 -13.524 -5.419 0.637 1.00 0.00 C ATOM 570 CD GLN A 33 -14.991 -5.844 0.707 1.00 0.00 C ATOM 571 OE1 GLN A 33 -15.361 -6.652 1.536 1.00 0.00 O ATOM 572 NE2 GLN A 33 -15.847 -5.330 -0.132 1.00 0.00 N ATOM 0 H GLN A 33 -12.406 -2.887 -0.174 1.00 0.00 H new ATOM 0 HA GLN A 33 -14.999 -3.292 0.916 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.193 -4.130 1.750 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.607 -4.638 2.651 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.286 -5.059 -0.364 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.877 -6.274 0.830 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -15.535 -4.652 -0.827 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -16.828 -5.606 -0.093 1.00 0.00 H new ATOM 581 N GLN A 34 -12.927 -1.555 2.827 1.00 0.00 N ATOM 582 CA GLN A 34 -12.908 -0.593 3.960 1.00 0.00 C ATOM 583 C GLN A 34 -12.934 0.822 3.395 1.00 0.00 C ATOM 584 O GLN A 34 -13.467 1.073 2.333 1.00 0.00 O ATOM 585 CB GLN A 34 -11.622 -0.781 4.776 1.00 0.00 C ATOM 586 CG GLN A 34 -11.894 -0.518 6.256 1.00 0.00 C ATOM 587 CD GLN A 34 -12.772 -1.641 6.814 1.00 0.00 C ATOM 588 OE1 GLN A 34 -12.348 -2.873 6.754 1.00 0.00 O flip ATOM 589 NE2 GLN A 34 -13.855 -1.395 7.307 1.00 0.00 N flip ATOM 0 H GLN A 34 -12.016 -1.755 2.414 1.00 0.00 H new ATOM 0 HA GLN A 34 -13.772 -0.763 4.603 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.243 -1.794 4.643 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.850 -0.102 4.414 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -10.955 -0.467 6.807 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -12.390 0.444 6.381 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -14.187 -0.432 7.354 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.432 -2.152 7.674 1.00 0.00 H new ATOM 598 N ARG A 35 -12.356 1.742 4.099 1.00 0.00 N ATOM 599 CA ARG A 35 -12.323 3.144 3.626 1.00 0.00 C ATOM 600 C ARG A 35 -11.192 3.859 4.371 1.00 0.00 C ATOM 601 O ARG A 35 -10.375 4.538 3.783 1.00 0.00 O ATOM 602 CB ARG A 35 -13.692 3.788 3.897 1.00 0.00 C ATOM 603 CG ARG A 35 -13.577 4.920 4.916 1.00 0.00 C ATOM 604 CD ARG A 35 -14.889 5.704 4.955 1.00 0.00 C ATOM 605 NE ARG A 35 -15.830 5.050 5.908 1.00 0.00 N ATOM 606 CZ ARG A 35 -16.881 5.695 6.333 1.00 0.00 C ATOM 607 NH1 ARG A 35 -17.099 6.918 5.936 1.00 0.00 N ATOM 608 NH2 ARG A 35 -17.712 5.120 7.161 1.00 0.00 N ATOM 0 H ARG A 35 -11.898 1.580 4.996 1.00 0.00 H new ATOM 0 HA ARG A 35 -12.133 3.211 2.555 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -14.106 4.174 2.966 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -14.386 3.032 4.265 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -13.354 4.514 5.903 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -12.753 5.582 4.649 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -14.701 6.733 5.261 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -15.331 5.743 3.960 1.00 0.00 H new ATOM 0 HE ARG A 35 -15.652 4.098 6.228 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -16.448 7.369 5.294 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -17.921 7.423 6.268 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -17.539 4.165 7.476 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -18.533 5.626 7.492 1.00 0.00 H new ATOM 622 N TYR A 36 -11.127 3.685 5.664 1.00 0.00 N ATOM 623 CA TYR A 36 -10.036 4.323 6.451 1.00 0.00 C ATOM 624 C TYR A 36 -9.350 3.254 7.300 1.00 0.00 C ATOM 625 O TYR A 36 -9.342 3.328 8.513 1.00 0.00 O ATOM 626 CB TYR A 36 -10.603 5.419 7.363 1.00 0.00 C ATOM 627 CG TYR A 36 -12.013 5.091 7.788 1.00 0.00 C ATOM 628 CD1 TYR A 36 -12.405 3.764 7.938 1.00 0.00 C ATOM 629 CD2 TYR A 36 -12.928 6.123 8.032 1.00 0.00 C ATOM 630 CE1 TYR A 36 -13.714 3.456 8.332 1.00 0.00 C ATOM 631 CE2 TYR A 36 -14.237 5.821 8.426 1.00 0.00 C ATOM 632 CZ TYR A 36 -14.630 4.486 8.575 1.00 0.00 C ATOM 633 OH TYR A 36 -15.921 4.185 8.962 1.00 0.00 O ATOM 0 H TYR A 36 -11.785 3.127 6.209 1.00 0.00 H new ATOM 0 HA TYR A 36 -9.318 4.778 5.768 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -9.970 5.528 8.243 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -10.590 6.375 6.840 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -11.698 2.969 7.750 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -12.623 7.153 7.916 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -14.016 2.425 8.448 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -14.942 6.617 8.615 1.00 0.00 H new ATOM 0 HH TYR A 36 -16.352 4.990 9.318 1.00 0.00 H new ATOM 643 N LEU A 37 -8.785 2.251 6.671 1.00 0.00 N ATOM 644 CA LEU A 37 -8.111 1.166 7.445 1.00 0.00 C ATOM 645 C LEU A 37 -7.524 1.762 8.733 1.00 0.00 C ATOM 646 O LEU A 37 -6.881 2.792 8.713 1.00 0.00 O ATOM 647 CB LEU A 37 -7.010 0.523 6.582 1.00 0.00 C ATOM 648 CG LEU A 37 -7.375 -0.940 6.270 1.00 0.00 C ATOM 649 CD1 LEU A 37 -8.568 -0.962 5.315 1.00 0.00 C ATOM 650 CD2 LEU A 37 -6.188 -1.645 5.593 1.00 0.00 C ATOM 0 H LEU A 37 -8.763 2.139 5.657 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.829 0.391 7.712 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -6.890 1.083 5.654 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -6.055 0.565 7.105 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.621 -1.454 7.199 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.834 -1.995 5.088 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -9.417 -0.463 5.782 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -8.305 -0.444 4.393 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.455 -2.679 5.376 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -5.941 -1.131 4.664 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.325 -1.625 6.259 1.00 0.00 H new ATOM 662 N SER A 38 -7.770 1.139 9.861 1.00 0.00 N ATOM 663 CA SER A 38 -7.260 1.680 11.146 1.00 0.00 C ATOM 664 C SER A 38 -6.370 0.643 11.822 1.00 0.00 C ATOM 665 O SER A 38 -5.609 -0.058 11.194 1.00 0.00 O ATOM 666 CB SER A 38 -8.446 1.999 12.057 1.00 0.00 C ATOM 667 OG SER A 38 -9.215 0.820 12.257 1.00 0.00 O ATOM 0 H SER A 38 -8.306 0.275 9.940 1.00 0.00 H new ATOM 0 HA SER A 38 -6.681 2.584 10.958 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.092 2.383 13.014 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.063 2.778 11.610 1.00 0.00 H new ATOM 0 HG SER A 38 -9.975 1.021 12.842 1.00 0.00 H new ATOM 673 N ALA A 39 -6.472 0.540 13.104 1.00 0.00 N ATOM 674 CA ALA A 39 -5.648 -0.452 13.844 1.00 0.00 C ATOM 675 C ALA A 39 -6.388 -1.792 13.865 1.00 0.00 C ATOM 676 O ALA A 39 -5.781 -2.841 13.784 1.00 0.00 O ATOM 677 CB ALA A 39 -5.411 0.043 15.271 1.00 0.00 C ATOM 0 H ALA A 39 -7.095 1.103 13.683 1.00 0.00 H new ATOM 0 HA ALA A 39 -4.683 -0.578 13.353 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.807 -0.685 15.813 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.888 0.999 15.242 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.369 0.168 15.777 1.00 0.00 H new ATOM 683 N PRO A 40 -7.690 -1.704 13.957 1.00 0.00 N ATOM 684 CA PRO A 40 -8.497 -2.935 13.966 1.00 0.00 C ATOM 685 C PRO A 40 -8.860 -3.369 12.549 1.00 0.00 C ATOM 686 O PRO A 40 -9.095 -4.529 12.280 1.00 0.00 O ATOM 687 CB PRO A 40 -9.736 -2.647 14.763 1.00 0.00 C ATOM 688 CG PRO A 40 -9.628 -1.204 15.162 1.00 0.00 C ATOM 689 CD PRO A 40 -8.218 -0.718 14.891 1.00 0.00 C ATOM 0 HA PRO A 40 -7.930 -3.753 14.410 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.634 -2.825 14.171 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.799 -3.293 15.639 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.346 -0.605 14.603 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -9.869 -1.087 16.218 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.215 0.284 14.461 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.626 -0.674 15.805 1.00 0.00 H new ATOM 697 N GLU A 41 -8.910 -2.435 11.639 1.00 0.00 N ATOM 698 CA GLU A 41 -9.261 -2.770 10.240 1.00 0.00 C ATOM 699 C GLU A 41 -8.006 -3.203 9.505 1.00 0.00 C ATOM 700 O GLU A 41 -7.940 -4.270 8.930 1.00 0.00 O ATOM 701 CB GLU A 41 -9.812 -1.526 9.565 1.00 0.00 C ATOM 702 CG GLU A 41 -11.309 -1.661 9.383 1.00 0.00 C ATOM 703 CD GLU A 41 -11.996 -1.687 10.750 1.00 0.00 C ATOM 704 OE1 GLU A 41 -11.837 -2.673 11.452 1.00 0.00 O ATOM 705 OE2 GLU A 41 -12.671 -0.722 11.071 1.00 0.00 O ATOM 0 H GLU A 41 -8.720 -1.448 11.811 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.000 -3.571 10.223 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.588 -0.645 10.167 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.330 -1.382 8.598 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.689 -0.829 8.790 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.537 -2.574 8.833 1.00 0.00 H new ATOM 712 N ARG A 42 -7.002 -2.381 9.536 1.00 0.00 N ATOM 713 CA ARG A 42 -5.745 -2.746 8.856 1.00 0.00 C ATOM 714 C ARG A 42 -5.496 -4.220 9.132 1.00 0.00 C ATOM 715 O ARG A 42 -5.288 -5.016 8.237 1.00 0.00 O ATOM 716 CB ARG A 42 -4.600 -1.950 9.433 1.00 0.00 C ATOM 717 CG ARG A 42 -4.528 -0.512 8.896 1.00 0.00 C ATOM 718 CD ARG A 42 -3.386 0.211 9.619 1.00 0.00 C ATOM 719 NE ARG A 42 -3.862 1.523 10.159 1.00 0.00 N ATOM 720 CZ ARG A 42 -4.571 2.331 9.422 1.00 0.00 C ATOM 721 NH1 ARG A 42 -4.838 2.017 8.187 1.00 0.00 N ATOM 722 NH2 ARG A 42 -4.987 3.468 9.915 1.00 0.00 N ATOM 0 H ARG A 42 -7.001 -1.474 10.003 1.00 0.00 H new ATOM 0 HA ARG A 42 -5.818 -2.543 7.788 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.697 -1.921 10.518 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.663 -2.461 9.211 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.355 -0.516 7.820 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.473 0.005 9.065 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.010 -0.410 10.432 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.556 0.373 8.932 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.629 1.788 11.116 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.492 1.140 7.798 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.393 2.648 7.609 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -4.757 3.722 10.876 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.542 4.101 9.339 1.00 0.00 H new ATOM 736 N GLU A 43 -5.545 -4.583 10.382 1.00 0.00 N ATOM 737 CA GLU A 43 -5.348 -6.000 10.771 1.00 0.00 C ATOM 738 C GLU A 43 -5.921 -6.904 9.672 1.00 0.00 C ATOM 739 O GLU A 43 -5.362 -7.931 9.340 1.00 0.00 O ATOM 740 CB GLU A 43 -6.101 -6.233 12.074 1.00 0.00 C ATOM 741 CG GLU A 43 -5.105 -6.304 13.233 1.00 0.00 C ATOM 742 CD GLU A 43 -4.475 -7.697 13.288 1.00 0.00 C ATOM 743 OE1 GLU A 43 -5.047 -8.559 13.936 1.00 0.00 O ATOM 744 OE2 GLU A 43 -3.432 -7.879 12.683 1.00 0.00 O ATOM 0 H GLU A 43 -5.716 -3.946 11.160 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.290 -6.226 10.901 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.815 -5.427 12.243 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.673 -7.159 12.015 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.330 -5.549 13.105 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.611 -6.086 14.174 1.00 0.00 H new ATOM 751 N HIS A 44 -7.034 -6.522 9.096 1.00 0.00 N ATOM 752 CA HIS A 44 -7.633 -7.349 8.008 1.00 0.00 C ATOM 753 C HIS A 44 -6.604 -7.483 6.887 1.00 0.00 C ATOM 754 O HIS A 44 -6.238 -8.570 6.487 1.00 0.00 O ATOM 755 CB HIS A 44 -8.895 -6.665 7.473 1.00 0.00 C ATOM 756 CG HIS A 44 -9.994 -7.679 7.320 1.00 0.00 C ATOM 757 ND1 HIS A 44 -9.739 -8.998 6.984 1.00 0.00 N ATOM 758 CD2 HIS A 44 -11.358 -7.583 7.456 1.00 0.00 C ATOM 759 CE1 HIS A 44 -10.921 -9.639 6.929 1.00 0.00 C ATOM 760 NE2 HIS A 44 -11.941 -8.823 7.208 1.00 0.00 N ATOM 0 H HIS A 44 -7.551 -5.675 9.333 1.00 0.00 H new ATOM 0 HA HIS A 44 -7.904 -8.333 8.390 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -9.209 -5.874 8.155 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -8.686 -6.194 6.513 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -11.896 -6.683 7.716 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.031 -10.686 6.688 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -12.933 -9.058 7.234 1.00 0.00 H new ATOM 768 N LEU A 45 -6.111 -6.376 6.403 1.00 0.00 N ATOM 769 CA LEU A 45 -5.073 -6.414 5.337 1.00 0.00 C ATOM 770 C LEU A 45 -3.931 -7.265 5.839 1.00 0.00 C ATOM 771 O LEU A 45 -3.560 -8.268 5.263 1.00 0.00 O ATOM 772 CB LEU A 45 -4.551 -4.976 5.108 1.00 0.00 C ATOM 773 CG LEU A 45 -3.428 -4.935 4.128 1.00 0.00 C ATOM 774 CD1 LEU A 45 -2.201 -5.622 4.739 1.00 0.00 C ATOM 775 CD2 LEU A 45 -3.976 -5.572 2.849 1.00 0.00 C ATOM 0 H LEU A 45 -6.386 -5.441 6.703 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.481 -6.817 4.410 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.367 -4.348 4.750 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.218 -4.556 6.057 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.078 -3.933 3.881 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.376 -5.595 4.027 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.909 -5.102 5.651 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.444 -6.658 4.974 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.201 -5.575 2.083 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.285 -6.596 3.056 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.833 -4.999 2.495 1.00 0.00 H new ATOM 787 N THR A 46 -3.349 -6.815 6.896 1.00 0.00 N ATOM 788 CA THR A 46 -2.186 -7.492 7.487 1.00 0.00 C ATOM 789 C THR A 46 -2.374 -9.006 7.413 1.00 0.00 C ATOM 790 O THR A 46 -1.432 -9.765 7.511 1.00 0.00 O ATOM 791 CB THR A 46 -2.104 -6.971 8.906 1.00 0.00 C ATOM 792 OG1 THR A 46 -3.406 -6.957 9.431 1.00 0.00 O ATOM 793 CG2 THR A 46 -1.541 -5.549 8.862 1.00 0.00 C ATOM 0 H THR A 46 -3.643 -5.974 7.393 1.00 0.00 H new ATOM 0 HA THR A 46 -1.254 -7.290 6.959 1.00 0.00 H new ATOM 0 HB THR A 46 -1.461 -7.595 9.527 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.866 -7.787 9.187 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.473 -5.153 9.875 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.549 -5.564 8.411 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.200 -4.915 8.268 1.00 0.00 H new ATOM 801 N SER A 47 -3.581 -9.446 7.193 1.00 0.00 N ATOM 802 CA SER A 47 -3.825 -10.905 7.058 1.00 0.00 C ATOM 803 C SER A 47 -3.610 -11.303 5.591 1.00 0.00 C ATOM 804 O SER A 47 -3.156 -12.388 5.288 1.00 0.00 O ATOM 805 CB SER A 47 -5.260 -11.229 7.475 1.00 0.00 C ATOM 806 OG SER A 47 -5.941 -11.847 6.389 1.00 0.00 O ATOM 0 H SER A 47 -4.408 -8.857 7.101 1.00 0.00 H new ATOM 0 HA SER A 47 -3.138 -11.458 7.699 1.00 0.00 H new ATOM 0 HB2 SER A 47 -5.258 -11.891 8.341 1.00 0.00 H new ATOM 0 HB3 SER A 47 -5.778 -10.317 7.772 1.00 0.00 H new ATOM 0 HG SER A 47 -6.860 -12.056 6.656 1.00 0.00 H new ATOM 812 N LEU A 48 -3.954 -10.427 4.678 1.00 0.00 N ATOM 813 CA LEU A 48 -3.798 -10.738 3.228 1.00 0.00 C ATOM 814 C LEU A 48 -2.362 -10.614 2.763 1.00 0.00 C ATOM 815 O LEU A 48 -1.622 -11.573 2.667 1.00 0.00 O ATOM 816 CB LEU A 48 -4.542 -9.727 2.409 1.00 0.00 C ATOM 817 CG LEU A 48 -6.016 -9.988 2.444 1.00 0.00 C ATOM 818 CD1 LEU A 48 -6.326 -11.417 1.984 1.00 0.00 C ATOM 819 CD2 LEU A 48 -6.558 -9.756 3.855 1.00 0.00 C ATOM 0 H LEU A 48 -4.339 -9.504 4.880 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.165 -11.757 3.102 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.337 -8.725 2.787 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.188 -9.757 1.378 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.505 -9.295 1.759 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.403 -11.585 2.017 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.969 -11.556 0.964 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.828 -12.128 2.643 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.631 -9.949 3.869 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.059 -10.430 4.552 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.371 -8.724 4.152 1.00 0.00 H new ATOM 831 N ILE A 49 -2.005 -9.412 2.394 1.00 0.00 N ATOM 832 CA ILE A 49 -0.651 -9.165 1.838 1.00 0.00 C ATOM 833 C ILE A 49 0.295 -8.706 2.937 1.00 0.00 C ATOM 834 O ILE A 49 1.236 -7.970 2.725 1.00 0.00 O ATOM 835 CB ILE A 49 -0.757 -8.159 0.666 1.00 0.00 C ATOM 836 CG1 ILE A 49 -0.473 -6.708 1.061 1.00 0.00 C ATOM 837 CG2 ILE A 49 -2.174 -8.154 0.090 1.00 0.00 C ATOM 838 CD1 ILE A 49 -1.205 -6.370 2.346 1.00 0.00 C ATOM 0 H ILE A 49 -2.602 -8.587 2.456 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.230 -10.087 1.438 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.005 -8.496 -0.048 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.599 -6.561 1.193 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.791 -6.036 0.264 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.230 -7.441 -0.733 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.422 -9.150 -0.276 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.882 -7.867 0.868 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.998 -5.336 2.621 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.277 -6.499 2.199 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.866 -7.032 3.143 1.00 0.00 H new ATOM 850 N ARG A 50 0.034 -9.185 4.111 1.00 0.00 N ATOM 851 CA ARG A 50 0.859 -8.874 5.303 1.00 0.00 C ATOM 852 C ARG A 50 1.771 -7.696 5.092 1.00 0.00 C ATOM 853 O ARG A 50 2.980 -7.806 5.051 1.00 0.00 O ATOM 854 CB ARG A 50 1.634 -10.103 5.682 1.00 0.00 C ATOM 855 CG ARG A 50 0.643 -11.230 5.548 1.00 0.00 C ATOM 856 CD ARG A 50 0.829 -11.857 4.188 1.00 0.00 C ATOM 857 NE ARG A 50 2.033 -12.737 4.202 1.00 0.00 N ATOM 858 CZ ARG A 50 2.235 -13.588 3.232 1.00 0.00 C ATOM 859 NH1 ARG A 50 1.378 -13.680 2.254 1.00 0.00 N ATOM 860 NH2 ARG A 50 3.298 -14.347 3.244 1.00 0.00 N ATOM 0 H ARG A 50 -0.752 -9.807 4.302 1.00 0.00 H new ATOM 0 HA ARG A 50 0.194 -8.585 6.117 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.492 -10.249 5.026 1.00 0.00 H new ATOM 0 HB3 ARG A 50 2.019 -10.032 6.699 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.799 -11.970 6.333 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -0.375 -10.857 5.659 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -0.054 -12.437 3.920 1.00 0.00 H new ATOM 0 HD3 ARG A 50 0.942 -11.081 3.431 1.00 0.00 H new ATOM 0 HE ARG A 50 2.700 -12.674 4.971 1.00 0.00 H new ATOM 0 HH11 ARG A 50 0.548 -13.087 2.246 1.00 0.00 H new ATOM 0 HH12 ARG A 50 1.537 -14.345 1.497 1.00 0.00 H new ATOM 0 HH21 ARG A 50 3.968 -14.274 4.010 1.00 0.00 H new ATOM 0 HH22 ARG A 50 3.458 -15.012 2.488 1.00 0.00 H new ATOM 874 N LEU A 51 1.182 -6.563 5.011 1.00 0.00 N ATOM 875 CA LEU A 51 1.990 -5.320 4.861 1.00 0.00 C ATOM 876 C LEU A 51 2.012 -4.603 6.206 1.00 0.00 C ATOM 877 O LEU A 51 2.092 -3.398 6.282 1.00 0.00 O ATOM 878 CB LEU A 51 1.423 -4.397 3.775 1.00 0.00 C ATOM 879 CG LEU A 51 2.400 -4.323 2.602 1.00 0.00 C ATOM 880 CD1 LEU A 51 1.767 -3.523 1.464 1.00 0.00 C ATOM 881 CD2 LEU A 51 3.691 -3.637 3.055 1.00 0.00 C ATOM 0 H LEU A 51 0.172 -6.426 5.041 1.00 0.00 H new ATOM 0 HA LEU A 51 3.000 -5.588 4.551 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.458 -4.771 3.434 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.253 -3.401 4.183 1.00 0.00 H new ATOM 0 HG LEU A 51 2.629 -5.330 2.254 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.462 -3.469 0.626 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.848 -4.013 1.142 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.538 -2.515 1.811 1.00 0.00 H new ATOM 0 HD21 LEU A 51 4.388 -3.584 2.218 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.465 -2.629 3.403 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.141 -4.208 3.867 1.00 0.00 H new ATOM 893 N THR A 52 1.963 -5.366 7.263 1.00 0.00 N ATOM 894 CA THR A 52 2.005 -4.799 8.641 1.00 0.00 C ATOM 895 C THR A 52 0.979 -3.665 8.818 1.00 0.00 C ATOM 896 O THR A 52 0.897 -2.769 8.006 1.00 0.00 O ATOM 897 CB THR A 52 3.405 -4.274 8.912 1.00 0.00 C ATOM 898 OG1 THR A 52 4.006 -3.869 7.690 1.00 0.00 O ATOM 899 CG2 THR A 52 4.244 -5.385 9.533 1.00 0.00 C ATOM 0 H THR A 52 1.894 -6.383 7.228 1.00 0.00 H new ATOM 0 HA THR A 52 1.750 -5.587 9.350 1.00 0.00 H new ATOM 0 HB THR A 52 3.349 -3.424 9.592 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.950 -4.134 7.686 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.250 -5.014 9.730 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.786 -5.707 10.468 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.296 -6.229 8.845 1.00 0.00 H new ATOM 907 N PRO A 53 0.226 -3.756 9.889 1.00 0.00 N ATOM 908 CA PRO A 53 -0.808 -2.726 10.154 1.00 0.00 C ATOM 909 C PRO A 53 -0.335 -1.319 9.780 1.00 0.00 C ATOM 910 O PRO A 53 -0.527 -0.873 8.666 1.00 0.00 O ATOM 911 CB PRO A 53 -1.115 -2.814 11.652 1.00 0.00 C ATOM 912 CG PRO A 53 -0.205 -3.901 12.247 1.00 0.00 C ATOM 913 CD PRO A 53 0.604 -4.516 11.101 1.00 0.00 C ATOM 0 HA PRO A 53 -1.693 -2.910 9.544 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -0.934 -1.855 12.137 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.164 -3.061 11.815 1.00 0.00 H new ATOM 0 HG2 PRO A 53 0.460 -3.473 12.997 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.800 -4.665 12.747 1.00 0.00 H new ATOM 0 HD2 PRO A 53 1.674 -4.440 11.293 1.00 0.00 H new ATOM 0 HD3 PRO A 53 0.376 -5.576 10.985 1.00 0.00 H new ATOM 921 N THR A 54 0.254 -0.602 10.700 1.00 0.00 N ATOM 922 CA THR A 54 0.695 0.775 10.388 1.00 0.00 C ATOM 923 C THR A 54 1.204 0.843 8.947 1.00 0.00 C ATOM 924 O THR A 54 0.690 1.592 8.141 1.00 0.00 O ATOM 925 CB THR A 54 1.791 1.193 11.362 1.00 0.00 C ATOM 926 OG1 THR A 54 1.234 1.340 12.662 1.00 0.00 O ATOM 927 CG2 THR A 54 2.371 2.520 10.904 1.00 0.00 C ATOM 0 H THR A 54 0.446 -0.916 11.651 1.00 0.00 H new ATOM 0 HA THR A 54 -0.147 1.459 10.491 1.00 0.00 H new ATOM 0 HB THR A 54 2.575 0.437 11.390 1.00 0.00 H new ATOM 0 HG1 THR A 54 1.937 1.607 13.291 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.157 2.831 11.593 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.789 2.409 9.903 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.584 3.274 10.887 1.00 0.00 H new ATOM 935 N GLN A 55 2.191 0.059 8.605 1.00 0.00 N ATOM 936 CA GLN A 55 2.701 0.083 7.209 1.00 0.00 C ATOM 937 C GLN A 55 1.514 0.247 6.264 1.00 0.00 C ATOM 938 O GLN A 55 1.482 1.130 5.430 1.00 0.00 O ATOM 939 CB GLN A 55 3.402 -1.239 6.917 1.00 0.00 C ATOM 940 CG GLN A 55 4.911 -1.078 7.097 1.00 0.00 C ATOM 941 CD GLN A 55 5.531 -0.574 5.793 1.00 0.00 C ATOM 942 OE1 GLN A 55 5.076 -1.019 4.652 1.00 0.00 O flip ATOM 943 NE2 GLN A 55 6.439 0.233 5.810 1.00 0.00 N flip ATOM 0 H GLN A 55 2.663 -0.594 9.231 1.00 0.00 H new ATOM 0 HA GLN A 55 3.402 0.906 7.073 1.00 0.00 H new ATOM 0 HB2 GLN A 55 3.028 -2.014 7.585 1.00 0.00 H new ATOM 0 HB3 GLN A 55 3.181 -1.561 5.900 1.00 0.00 H new ATOM 0 HG2 GLN A 55 5.118 -0.377 7.905 1.00 0.00 H new ATOM 0 HG3 GLN A 55 5.358 -2.031 7.380 1.00 0.00 H new ATOM 0 HE21 GLN A 55 6.795 0.581 6.700 1.00 0.00 H new ATOM 0 HE22 GLN A 55 6.845 0.562 4.934 1.00 0.00 H new ATOM 952 N VAL A 56 0.527 -0.592 6.407 1.00 0.00 N ATOM 953 CA VAL A 56 -0.676 -0.487 5.541 1.00 0.00 C ATOM 954 C VAL A 56 -1.164 0.955 5.561 1.00 0.00 C ATOM 955 O VAL A 56 -1.398 1.562 4.537 1.00 0.00 O ATOM 956 CB VAL A 56 -1.767 -1.408 6.094 1.00 0.00 C ATOM 957 CG1 VAL A 56 -2.876 -1.580 5.066 1.00 0.00 C ATOM 958 CG2 VAL A 56 -1.167 -2.778 6.424 1.00 0.00 C ATOM 0 H VAL A 56 0.503 -1.349 7.090 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.437 -0.781 4.519 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.181 -0.961 6.998 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -3.647 -2.237 5.469 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -3.312 -0.608 4.835 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.465 -2.019 4.157 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -1.946 -3.431 6.817 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.747 -3.218 5.520 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.381 -2.661 7.170 1.00 0.00 H new ATOM 968 N LYS A 57 -1.307 1.509 6.727 1.00 0.00 N ATOM 969 CA LYS A 57 -1.766 2.916 6.832 1.00 0.00 C ATOM 970 C LYS A 57 -0.777 3.819 6.107 1.00 0.00 C ATOM 971 O LYS A 57 -1.122 4.518 5.176 1.00 0.00 O ATOM 972 CB LYS A 57 -1.814 3.303 8.302 1.00 0.00 C ATOM 973 CG LYS A 57 -2.673 4.559 8.474 1.00 0.00 C ATOM 974 CD LYS A 57 -2.518 5.152 9.888 1.00 0.00 C ATOM 975 CE LYS A 57 -1.940 4.122 10.871 1.00 0.00 C ATOM 976 NZ LYS A 57 -2.200 4.577 12.268 1.00 0.00 N ATOM 0 H LYS A 57 -1.125 1.045 7.617 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.754 3.024 6.385 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -2.227 2.484 8.891 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -0.806 3.486 8.674 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.386 5.303 7.731 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.720 4.315 8.292 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.866 6.024 9.848 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.488 5.495 10.248 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.395 3.146 10.703 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.869 4.006 10.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.810 3.883 12.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.746 5.500 12.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.225 4.666 12.419 1.00 0.00 H new ATOM 990 N ILE A 58 0.455 3.807 6.530 1.00 0.00 N ATOM 991 CA ILE A 58 1.472 4.660 5.867 1.00 0.00 C ATOM 992 C ILE A 58 1.308 4.542 4.350 1.00 0.00 C ATOM 993 O ILE A 58 1.607 5.461 3.614 1.00 0.00 O ATOM 994 CB ILE A 58 2.874 4.206 6.286 1.00 0.00 C ATOM 995 CG1 ILE A 58 2.880 3.848 7.777 1.00 0.00 C ATOM 996 CG2 ILE A 58 3.874 5.335 6.032 1.00 0.00 C ATOM 997 CD1 ILE A 58 2.076 4.882 8.573 1.00 0.00 C ATOM 0 H ILE A 58 0.800 3.242 7.307 1.00 0.00 H new ATOM 0 HA ILE A 58 1.338 5.700 6.164 1.00 0.00 H new ATOM 0 HB ILE A 58 3.156 3.329 5.703 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.454 2.855 7.922 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.905 3.812 8.146 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.871 5.012 6.330 1.00 0.00 H new ATOM 0 HG22 ILE A 58 3.876 5.587 4.972 1.00 0.00 H new ATOM 0 HG23 ILE A 58 3.588 6.212 6.613 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.088 4.617 9.630 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.521 5.868 8.441 1.00 0.00 H new ATOM 0 HD13 ILE A 58 1.047 4.897 8.214 1.00 0.00 H new ATOM 1009 N TRP A 59 0.815 3.425 3.874 1.00 0.00 N ATOM 1010 CA TRP A 59 0.617 3.275 2.403 1.00 0.00 C ATOM 1011 C TRP A 59 -0.662 4.015 2.002 1.00 0.00 C ATOM 1012 O TRP A 59 -0.722 4.665 0.977 1.00 0.00 O ATOM 1013 CB TRP A 59 0.493 1.790 2.048 1.00 0.00 C ATOM 1014 CG TRP A 59 -0.023 1.642 0.650 1.00 0.00 C ATOM 1015 CD1 TRP A 59 0.749 1.447 -0.443 1.00 0.00 C ATOM 1016 CD2 TRP A 59 -1.403 1.661 0.180 1.00 0.00 C ATOM 1017 NE1 TRP A 59 -0.069 1.346 -1.554 1.00 0.00 N ATOM 1018 CE2 TRP A 59 -1.405 1.473 -1.222 1.00 0.00 C ATOM 1019 CE3 TRP A 59 -2.639 1.824 0.828 1.00 0.00 C ATOM 1020 CZ2 TRP A 59 -2.595 1.445 -1.954 1.00 0.00 C ATOM 1021 CZ3 TRP A 59 -3.838 1.797 0.097 1.00 0.00 C ATOM 1022 CH2 TRP A 59 -3.818 1.608 -1.291 1.00 0.00 C ATOM 0 H TRP A 59 0.544 2.618 4.436 1.00 0.00 H new ATOM 0 HA TRP A 59 1.469 3.694 1.868 1.00 0.00 H new ATOM 0 HB2 TRP A 59 1.464 1.303 2.140 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -0.180 1.295 2.748 1.00 0.00 H new ATOM 0 HD1 TRP A 59 1.827 1.381 -0.448 1.00 0.00 H new ATOM 0 HE1 TRP A 59 0.272 1.196 -2.503 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -2.667 1.971 1.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -2.572 1.299 -3.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -4.781 1.923 0.608 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -4.743 1.588 -1.848 1.00 0.00 H new ATOM 1033 N PHE A 60 -1.683 3.933 2.814 1.00 0.00 N ATOM 1034 CA PHE A 60 -2.955 4.643 2.489 1.00 0.00 C ATOM 1035 C PHE A 60 -2.659 6.127 2.269 1.00 0.00 C ATOM 1036 O PHE A 60 -3.039 6.707 1.271 1.00 0.00 O ATOM 1037 CB PHE A 60 -3.939 4.497 3.655 1.00 0.00 C ATOM 1038 CG PHE A 60 -4.892 3.360 3.374 1.00 0.00 C ATOM 1039 CD1 PHE A 60 -4.472 2.040 3.554 1.00 0.00 C ATOM 1040 CD2 PHE A 60 -6.193 3.626 2.929 1.00 0.00 C ATOM 1041 CE1 PHE A 60 -5.347 0.983 3.290 1.00 0.00 C ATOM 1042 CE2 PHE A 60 -7.071 2.568 2.664 1.00 0.00 C ATOM 1043 CZ PHE A 60 -6.648 1.246 2.844 1.00 0.00 C ATOM 0 H PHE A 60 -1.691 3.406 3.687 1.00 0.00 H new ATOM 0 HA PHE A 60 -3.391 4.212 1.588 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -3.396 4.309 4.581 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -4.494 5.425 3.794 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -3.469 1.836 3.898 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -6.519 4.646 2.790 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -5.020 -0.037 3.430 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -8.074 2.772 2.321 1.00 0.00 H new ATOM 0 HZ PHE A 60 -7.324 0.429 2.639 1.00 0.00 H new ATOM 1053 N GLN A 61 -1.982 6.745 3.197 1.00 0.00 N ATOM 1054 CA GLN A 61 -1.657 8.191 3.051 1.00 0.00 C ATOM 1055 C GLN A 61 -1.325 8.495 1.590 1.00 0.00 C ATOM 1056 O GLN A 61 -1.986 9.285 0.945 1.00 0.00 O ATOM 1057 CB GLN A 61 -0.452 8.531 3.932 1.00 0.00 C ATOM 1058 CG GLN A 61 -0.428 10.035 4.206 1.00 0.00 C ATOM 1059 CD GLN A 61 -1.637 10.415 5.062 1.00 0.00 C ATOM 1060 OE1 GLN A 61 -1.807 9.911 6.156 1.00 0.00 O ATOM 1061 NE2 GLN A 61 -2.491 11.290 4.608 1.00 0.00 N ATOM 0 H GLN A 61 -1.639 6.309 4.053 1.00 0.00 H new ATOM 0 HA GLN A 61 -2.514 8.791 3.359 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -0.508 7.980 4.871 1.00 0.00 H new ATOM 0 HB3 GLN A 61 0.471 8.226 3.438 1.00 0.00 H new ATOM 0 HG2 GLN A 61 0.494 10.308 4.719 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -0.446 10.587 3.266 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -2.349 11.713 3.691 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -3.301 11.551 5.170 1.00 0.00 H new ATOM 1070 N ASN A 62 -0.306 7.874 1.060 1.00 0.00 N ATOM 1071 CA ASN A 62 0.064 8.130 -0.359 1.00 0.00 C ATOM 1072 C ASN A 62 -1.179 8.012 -1.241 1.00 0.00 C ATOM 1073 O ASN A 62 -1.389 8.800 -2.142 1.00 0.00 O ATOM 1074 CB ASN A 62 1.103 7.100 -0.810 1.00 0.00 C ATOM 1075 CG ASN A 62 1.240 7.147 -2.333 1.00 0.00 C ATOM 1076 OD1 ASN A 62 1.108 8.289 -2.952 1.00 0.00 O flip ATOM 1077 ND2 ASN A 62 1.466 6.136 -2.966 1.00 0.00 N flip ATOM 0 H ASN A 62 0.285 7.201 1.549 1.00 0.00 H new ATOM 0 HA ASN A 62 0.481 9.133 -0.448 1.00 0.00 H new ATOM 0 HB2 ASN A 62 2.065 7.308 -0.341 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.803 6.102 -0.492 1.00 0.00 H new ATOM 0 HD21 ASN A 62 1.569 5.244 -2.482 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.553 6.179 -3.981 1.00 0.00 H new ATOM 1084 N HIS A 63 -2.005 7.033 -0.991 1.00 0.00 N ATOM 1085 CA HIS A 63 -3.231 6.863 -1.819 1.00 0.00 C ATOM 1086 C HIS A 63 -4.353 7.747 -1.266 1.00 0.00 C ATOM 1087 O HIS A 63 -4.899 8.577 -1.965 1.00 0.00 O ATOM 1088 CB HIS A 63 -3.670 5.397 -1.786 1.00 0.00 C ATOM 1089 CG HIS A 63 -3.360 4.750 -3.109 1.00 0.00 C ATOM 1090 ND1 HIS A 63 -4.346 4.194 -3.909 1.00 0.00 N ATOM 1091 CD2 HIS A 63 -2.179 4.560 -3.783 1.00 0.00 C ATOM 1092 CE1 HIS A 63 -3.745 3.702 -5.009 1.00 0.00 C ATOM 1093 NE2 HIS A 63 -2.425 3.898 -4.982 1.00 0.00 N ATOM 0 H HIS A 63 -1.883 6.344 -0.249 1.00 0.00 H new ATOM 0 HA HIS A 63 -3.016 7.155 -2.847 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -3.156 4.870 -0.982 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -4.738 5.331 -1.578 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -1.207 4.876 -3.435 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -4.268 3.209 -5.815 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -1.743 3.622 -5.688 1.00 0.00 H new ATOM 1101 N ARG A 64 -4.703 7.570 -0.019 1.00 0.00 N ATOM 1102 CA ARG A 64 -5.794 8.395 0.581 1.00 0.00 C ATOM 1103 C ARG A 64 -5.794 9.791 -0.047 1.00 0.00 C ATOM 1104 O ARG A 64 -6.797 10.250 -0.551 1.00 0.00 O ATOM 1105 CB ARG A 64 -5.572 8.521 2.091 1.00 0.00 C ATOM 1106 CG ARG A 64 -6.924 8.596 2.809 1.00 0.00 C ATOM 1107 CD ARG A 64 -7.617 9.917 2.463 1.00 0.00 C ATOM 1108 NE ARG A 64 -8.069 10.598 3.714 1.00 0.00 N ATOM 1109 CZ ARG A 64 -8.650 9.925 4.672 1.00 0.00 C ATOM 1110 NH1 ARG A 64 -8.906 8.654 4.525 1.00 0.00 N ATOM 1111 NH2 ARG A 64 -8.993 10.534 5.775 1.00 0.00 N ATOM 0 H ARG A 64 -4.280 6.889 0.611 1.00 0.00 H new ATOM 0 HA ARG A 64 -6.752 7.911 0.391 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -5.002 7.667 2.457 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -4.984 9.413 2.308 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -7.552 7.756 2.512 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -6.779 8.521 3.887 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -6.933 10.564 1.914 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -8.471 9.730 1.812 1.00 0.00 H new ATOM 0 HE ARG A 64 -7.922 11.602 3.822 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -8.652 8.180 3.658 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -9.360 8.135 5.277 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -8.807 11.531 5.886 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -9.447 10.013 6.525 1.00 0.00 H new ATOM 1125 N TYR A 65 -4.682 10.472 -0.004 1.00 0.00 N ATOM 1126 CA TYR A 65 -4.614 11.849 -0.584 1.00 0.00 C ATOM 1127 C TYR A 65 -4.700 11.796 -2.114 1.00 0.00 C ATOM 1128 O TYR A 65 -5.398 12.577 -2.727 1.00 0.00 O ATOM 1129 CB TYR A 65 -3.295 12.507 -0.174 1.00 0.00 C ATOM 1130 CG TYR A 65 -3.552 13.927 0.271 1.00 0.00 C ATOM 1131 CD1 TYR A 65 -3.813 14.924 -0.676 1.00 0.00 C ATOM 1132 CD2 TYR A 65 -3.524 14.249 1.634 1.00 0.00 C ATOM 1133 CE1 TYR A 65 -4.048 16.240 -0.262 1.00 0.00 C ATOM 1134 CE2 TYR A 65 -3.758 15.565 2.049 1.00 0.00 C ATOM 1135 CZ TYR A 65 -4.019 16.561 1.101 1.00 0.00 C ATOM 1136 OH TYR A 65 -4.248 17.860 1.510 1.00 0.00 O ATOM 0 H TYR A 65 -3.812 10.135 0.409 1.00 0.00 H new ATOM 0 HA TYR A 65 -5.455 12.430 -0.206 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -2.831 11.941 0.633 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -2.597 12.499 -1.011 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.833 14.677 -1.727 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -3.322 13.481 2.366 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -4.252 17.008 -0.993 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -3.737 15.812 3.100 1.00 0.00 H new ATOM 0 HH TYR A 65 -4.193 17.910 2.487 1.00 0.00 H new ATOM 1146 N LYS A 66 -3.987 10.905 -2.747 1.00 0.00 N ATOM 1147 CA LYS A 66 -4.046 10.850 -4.233 1.00 0.00 C ATOM 1148 C LYS A 66 -5.311 10.117 -4.683 1.00 0.00 C ATOM 1149 O LYS A 66 -5.992 10.550 -5.592 1.00 0.00 O ATOM 1150 CB LYS A 66 -2.811 10.129 -4.779 1.00 0.00 C ATOM 1151 CG LYS A 66 -3.113 9.595 -6.184 1.00 0.00 C ATOM 1152 CD LYS A 66 -3.805 8.228 -6.093 1.00 0.00 C ATOM 1153 CE LYS A 66 -2.963 7.178 -6.820 1.00 0.00 C ATOM 1154 NZ LYS A 66 -3.148 7.328 -8.292 1.00 0.00 N ATOM 0 H LYS A 66 -3.373 10.221 -2.305 1.00 0.00 H new ATOM 0 HA LYS A 66 -4.068 11.868 -4.621 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -1.962 10.812 -4.812 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -2.534 9.308 -4.118 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -3.750 10.299 -6.719 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -2.188 9.506 -6.754 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -3.936 7.944 -5.049 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -4.799 8.282 -6.536 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -1.911 7.296 -6.561 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -3.258 6.177 -6.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -2.576 6.615 -8.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -4.151 7.195 -8.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -2.846 8.279 -8.585 1.00 0.00 H new ATOM 1168 N THR A 67 -5.642 9.017 -4.064 1.00 0.00 N ATOM 1169 CA THR A 67 -6.872 8.292 -4.485 1.00 0.00 C ATOM 1170 C THR A 67 -7.981 9.314 -4.727 1.00 0.00 C ATOM 1171 O THR A 67 -8.977 9.032 -5.363 1.00 0.00 O ATOM 1172 CB THR A 67 -7.302 7.314 -3.388 1.00 0.00 C ATOM 1173 OG1 THR A 67 -6.987 7.861 -2.116 1.00 0.00 O ATOM 1174 CG2 THR A 67 -6.571 5.984 -3.574 1.00 0.00 C ATOM 0 H THR A 67 -5.122 8.594 -3.295 1.00 0.00 H new ATOM 0 HA THR A 67 -6.676 7.730 -5.398 1.00 0.00 H new ATOM 0 HB THR A 67 -8.377 7.145 -3.451 1.00 0.00 H new ATOM 0 HG1 THR A 67 -6.267 8.519 -2.212 1.00 0.00 H new ATOM 0 HG21 THR A 67 -6.877 5.288 -2.793 1.00 0.00 H new ATOM 0 HG22 THR A 67 -6.819 5.566 -4.550 1.00 0.00 H new ATOM 0 HG23 THR A 67 -5.495 6.148 -3.512 1.00 0.00 H new