USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=14 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 -19:sc= -2.72! USER MOD Set 1.2: A 23 GLN : amide:sc= -3.94! C(o=-6.7!,f=-16!) USER MOD Single : A 21 LYS NZ :NH3+ 155:sc= -0.0681 (180deg=-0.4) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.879 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.33 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.0074) USER MOD Single : A 34 GLN : amide:sc= -3.86! C(o=-3.9!,f=-5!) USER MOD Single : A 36 TYR OH : rot 30:sc= -4.13! USER MOD Single : A 38 SER OG : rot -65:sc= -0.0866! USER MOD Single : A 44 HIS : no HD1:sc= -3.67! C(o=-3.7!,f=-5.9!) USER MOD Single : A 46 THR OG1 : rot 41:sc= -7.51! USER MOD Single : A 47 SER OG : rot -87:sc= 0.86 USER MOD Single : A 52 THR OG1 : rot -157:sc= -5.27! USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN :FLIP amide:sc= -0.683 F(o=-1.4,f=-0.68) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -0.065 K(o=-0.065,f=-2!) USER MOD Single : A 62 ASN :FLIP amide:sc= -0.0302 F(o=-1!,f=-0.03) USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=-0.17) 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 47:sc= -3.35! USER MOD ----------------------------------------------------------------- ATOM 305 N PHE A 19 6.084 -2.152 -3.873 1.00 0.00 N ATOM 306 CA PHE A 19 5.397 -3.331 -3.271 1.00 0.00 C ATOM 307 C PHE A 19 4.965 -4.281 -4.387 1.00 0.00 C ATOM 308 O PHE A 19 4.638 -3.860 -5.478 1.00 0.00 O ATOM 309 CB PHE A 19 4.152 -2.876 -2.504 1.00 0.00 C ATOM 310 CG PHE A 19 4.545 -2.017 -1.323 1.00 0.00 C ATOM 311 CD1 PHE A 19 5.444 -2.504 -0.364 1.00 0.00 C ATOM 312 CD2 PHE A 19 3.999 -0.735 -1.183 1.00 0.00 C ATOM 313 CE1 PHE A 19 5.797 -1.707 0.731 1.00 0.00 C ATOM 314 CE2 PHE A 19 4.351 0.061 -0.086 1.00 0.00 C ATOM 315 CZ PHE A 19 5.252 -0.425 0.871 1.00 0.00 C ATOM 0 HA PHE A 19 6.082 -3.833 -2.588 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.494 -2.315 -3.167 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.592 -3.745 -2.159 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.864 -3.493 -0.470 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.306 -0.360 -1.922 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.491 -2.081 1.469 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.928 1.049 0.022 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.526 0.189 1.716 1.00 0.00 H new ATOM 325 N THR A 20 4.941 -5.557 -4.121 1.00 0.00 N ATOM 326 CA THR A 20 4.506 -6.518 -5.169 1.00 0.00 C ATOM 327 C THR A 20 3.159 -6.025 -5.740 1.00 0.00 C ATOM 328 O THR A 20 2.206 -5.920 -4.994 1.00 0.00 O ATOM 329 CB THR A 20 4.303 -7.892 -4.529 1.00 0.00 C ATOM 330 OG1 THR A 20 3.071 -7.905 -3.824 1.00 0.00 O ATOM 331 CG2 THR A 20 5.453 -8.180 -3.563 1.00 0.00 C ATOM 0 H THR A 20 5.203 -5.973 -3.227 1.00 0.00 H new ATOM 0 HA THR A 20 5.253 -6.588 -5.959 1.00 0.00 H new ATOM 0 HB THR A 20 4.285 -8.658 -5.304 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.788 -6.984 -3.643 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.308 -9.159 -3.107 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.397 -8.169 -4.108 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.474 -7.417 -2.785 1.00 0.00 H new ATOM 339 N LYS A 21 3.034 -5.714 -7.027 1.00 0.00 N ATOM 340 CA LYS A 21 1.709 -5.253 -7.524 1.00 0.00 C ATOM 341 C LYS A 21 0.643 -6.065 -6.803 1.00 0.00 C ATOM 342 O LYS A 21 -0.473 -5.632 -6.627 1.00 0.00 O ATOM 343 CB LYS A 21 1.608 -5.486 -9.034 1.00 0.00 C ATOM 344 CG LYS A 21 3.005 -5.428 -9.656 1.00 0.00 C ATOM 345 CD LYS A 21 2.887 -5.371 -11.180 1.00 0.00 C ATOM 346 CE LYS A 21 2.721 -3.917 -11.629 1.00 0.00 C ATOM 347 NZ LYS A 21 4.011 -3.191 -11.460 1.00 0.00 N ATOM 0 H LYS A 21 3.778 -5.762 -7.723 1.00 0.00 H new ATOM 0 HA LYS A 21 1.577 -4.188 -7.333 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.150 -6.455 -9.233 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.966 -4.731 -9.487 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.541 -4.552 -9.290 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.583 -6.303 -9.359 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.775 -5.805 -11.640 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.034 -5.964 -11.511 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.406 -3.882 -12.672 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.940 -3.432 -11.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.045 -2.386 -12.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.088 -2.843 -10.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.801 -3.836 -11.661 1.00 0.00 H new ATOM 361 N ALA A 22 1.014 -7.236 -6.359 1.00 0.00 N ATOM 362 CA ALA A 22 0.073 -8.106 -5.607 1.00 0.00 C ATOM 363 C ALA A 22 -0.330 -7.387 -4.320 1.00 0.00 C ATOM 364 O ALA A 22 -1.452 -6.954 -4.159 1.00 0.00 O ATOM 365 CB ALA A 22 0.795 -9.407 -5.264 1.00 0.00 C ATOM 0 H ALA A 22 1.946 -7.630 -6.490 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.817 -8.321 -6.199 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.122 -10.062 -4.711 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.109 -9.902 -6.183 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.670 -9.187 -4.653 1.00 0.00 H new ATOM 371 N GLN A 23 0.587 -7.225 -3.408 1.00 0.00 N ATOM 372 CA GLN A 23 0.252 -6.490 -2.159 1.00 0.00 C ATOM 373 C GLN A 23 -0.617 -5.315 -2.552 1.00 0.00 C ATOM 374 O GLN A 23 -1.830 -5.383 -2.571 1.00 0.00 O ATOM 375 CB GLN A 23 1.537 -5.943 -1.547 1.00 0.00 C ATOM 376 CG GLN A 23 2.407 -7.097 -1.048 1.00 0.00 C ATOM 377 CD GLN A 23 3.858 -6.627 -0.927 1.00 0.00 C ATOM 378 OE1 GLN A 23 4.306 -5.796 -1.692 1.00 0.00 O ATOM 379 NE2 GLN A 23 4.616 -7.127 0.009 1.00 0.00 N ATOM 0 H GLN A 23 1.546 -7.567 -3.473 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.252 -7.144 -1.447 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.083 -5.358 -2.287 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.300 -5.271 -0.722 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.045 -7.447 -0.081 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.343 -7.939 -1.737 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.240 -7.825 0.651 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.585 -6.820 0.099 1.00 0.00 H new ATOM 388 N THR A 24 0.021 -4.241 -2.885 1.00 0.00 N ATOM 389 CA THR A 24 -0.696 -3.027 -3.307 1.00 0.00 C ATOM 390 C THR A 24 -2.026 -3.384 -3.990 1.00 0.00 C ATOM 391 O THR A 24 -2.991 -2.658 -3.870 1.00 0.00 O ATOM 392 CB THR A 24 0.201 -2.271 -4.276 1.00 0.00 C ATOM 393 OG1 THR A 24 1.342 -1.788 -3.580 1.00 0.00 O ATOM 394 CG2 THR A 24 -0.567 -1.097 -4.871 1.00 0.00 C ATOM 0 H THR A 24 1.037 -4.154 -2.881 1.00 0.00 H new ATOM 0 HA THR A 24 -0.928 -2.413 -2.437 1.00 0.00 H new ATOM 0 HB THR A 24 0.517 -2.939 -5.077 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.923 -1.302 -4.202 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.076 -0.556 -5.565 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.444 -1.467 -5.402 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.884 -0.427 -4.072 1.00 0.00 H new ATOM 402 N TYR A 25 -2.108 -4.488 -4.700 1.00 0.00 N ATOM 403 CA TYR A 25 -3.398 -4.832 -5.353 1.00 0.00 C ATOM 404 C TYR A 25 -4.425 -5.134 -4.256 1.00 0.00 C ATOM 405 O TYR A 25 -5.254 -4.302 -3.945 1.00 0.00 O ATOM 406 CB TYR A 25 -3.201 -6.028 -6.293 1.00 0.00 C ATOM 407 CG TYR A 25 -4.286 -6.966 -6.192 1.00 0.00 C ATOM 408 CD1 TYR A 25 -5.512 -6.632 -6.699 1.00 0.00 C ATOM 409 CD2 TYR A 25 -4.034 -8.195 -5.655 1.00 0.00 C ATOM 410 CE1 TYR A 25 -6.523 -7.548 -6.665 1.00 0.00 C ATOM 411 CE2 TYR A 25 -5.033 -9.124 -5.602 1.00 0.00 C ATOM 412 CZ TYR A 25 -6.302 -8.815 -6.110 1.00 0.00 C ATOM 413 OH TYR A 25 -7.317 -9.749 -6.070 1.00 0.00 O ATOM 0 H TYR A 25 -1.347 -5.151 -4.849 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.762 -4.001 -5.958 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.120 -5.674 -7.321 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.263 -6.529 -6.054 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.678 -5.652 -7.122 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.051 -8.431 -5.275 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.494 -7.296 -7.066 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.846 -10.096 -5.169 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.988 -10.572 -5.653 1.00 0.00 H new ATOM 423 N GLU A 26 -4.367 -6.283 -3.627 1.00 0.00 N ATOM 424 CA GLU A 26 -5.342 -6.535 -2.524 1.00 0.00 C ATOM 425 C GLU A 26 -5.391 -5.263 -1.696 1.00 0.00 C ATOM 426 O GLU A 26 -6.415 -4.631 -1.531 1.00 0.00 O ATOM 427 CB GLU A 26 -4.847 -7.643 -1.602 1.00 0.00 C ATOM 428 CG GLU A 26 -4.402 -8.862 -2.408 1.00 0.00 C ATOM 429 CD GLU A 26 -5.627 -9.679 -2.822 1.00 0.00 C ATOM 430 OE1 GLU A 26 -6.724 -9.152 -2.736 1.00 0.00 O ATOM 431 OE2 GLU A 26 -5.448 -10.821 -3.212 1.00 0.00 O ATOM 0 H GLU A 26 -3.707 -7.036 -3.822 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.307 -6.820 -2.944 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.016 -7.277 -1.000 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.640 -7.928 -0.911 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.849 -8.544 -3.292 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.726 -9.477 -1.813 1.00 0.00 H new ATOM 438 N LEU A 27 -4.247 -4.882 -1.199 1.00 0.00 N ATOM 439 CA LEU A 27 -4.126 -3.656 -0.400 1.00 0.00 C ATOM 440 C LEU A 27 -5.036 -2.587 -1.003 1.00 0.00 C ATOM 441 O LEU A 27 -5.820 -1.958 -0.320 1.00 0.00 O ATOM 442 CB LEU A 27 -2.672 -3.230 -0.498 1.00 0.00 C ATOM 443 CG LEU A 27 -2.149 -2.766 0.849 1.00 0.00 C ATOM 444 CD1 LEU A 27 -0.744 -2.204 0.656 1.00 0.00 C ATOM 445 CD2 LEU A 27 -3.075 -1.694 1.412 1.00 0.00 C ATOM 0 H LEU A 27 -3.373 -5.392 -1.324 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.416 -3.807 0.640 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.069 -4.063 -0.859 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.573 -2.426 -1.227 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.115 -3.599 1.551 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.353 -1.865 1.615 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.094 -2.980 0.252 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.780 -1.364 -0.038 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.700 -1.361 2.379 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.112 -0.848 0.726 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.077 -2.106 1.534 1.00 0.00 H new ATOM 457 N GLU A 28 -4.944 -2.393 -2.292 1.00 0.00 N ATOM 458 CA GLU A 28 -5.808 -1.384 -2.964 1.00 0.00 C ATOM 459 C GLU A 28 -7.260 -1.845 -2.861 1.00 0.00 C ATOM 460 O GLU A 28 -8.152 -1.074 -2.569 1.00 0.00 O ATOM 461 CB GLU A 28 -5.408 -1.273 -4.437 1.00 0.00 C ATOM 462 CG GLU A 28 -4.415 -0.121 -4.612 1.00 0.00 C ATOM 463 CD GLU A 28 -4.174 0.126 -6.103 1.00 0.00 C ATOM 464 OE1 GLU A 28 -3.686 -0.778 -6.761 1.00 0.00 O ATOM 465 OE2 GLU A 28 -4.478 1.216 -6.560 1.00 0.00 O ATOM 0 H GLU A 28 -4.304 -2.893 -2.909 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.691 -0.410 -2.488 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.960 -2.208 -4.774 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.291 -1.102 -5.053 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.804 0.782 -4.141 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.474 -0.360 -4.116 1.00 0.00 H new ATOM 472 N ARG A 29 -7.498 -3.107 -3.090 1.00 0.00 N ATOM 473 CA ARG A 29 -8.885 -3.635 -2.997 1.00 0.00 C ATOM 474 C ARG A 29 -9.401 -3.415 -1.577 1.00 0.00 C ATOM 475 O ARG A 29 -10.541 -3.049 -1.368 1.00 0.00 O ATOM 476 CB ARG A 29 -8.879 -5.132 -3.313 1.00 0.00 C ATOM 477 CG ARG A 29 -8.698 -5.337 -4.821 1.00 0.00 C ATOM 478 CD ARG A 29 -9.788 -6.273 -5.349 1.00 0.00 C ATOM 479 NE ARG A 29 -10.067 -7.349 -4.345 1.00 0.00 N ATOM 480 CZ ARG A 29 -9.097 -8.039 -3.806 1.00 0.00 C ATOM 481 NH1 ARG A 29 -7.879 -7.936 -4.263 1.00 0.00 N ATOM 482 NH2 ARG A 29 -9.356 -8.879 -2.841 1.00 0.00 N ATOM 0 H ARG A 29 -6.788 -3.796 -3.338 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.530 -3.119 -3.709 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.074 -5.626 -2.769 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.813 -5.588 -2.983 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.748 -4.378 -5.337 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.713 -5.758 -5.025 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.698 -5.708 -5.552 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.472 -6.717 -6.293 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.031 -7.547 -4.077 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.679 -7.314 -5.046 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.127 -8.478 -3.837 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.314 -8.995 -2.510 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.601 -9.419 -2.418 1.00 0.00 H new ATOM 496 N ARG A 30 -8.564 -3.619 -0.594 1.00 0.00 N ATOM 497 CA ARG A 30 -9.003 -3.404 0.802 1.00 0.00 C ATOM 498 C ARG A 30 -9.563 -1.989 0.913 1.00 0.00 C ATOM 499 O ARG A 30 -10.457 -1.720 1.691 1.00 0.00 O ATOM 500 CB ARG A 30 -7.802 -3.565 1.737 1.00 0.00 C ATOM 501 CG ARG A 30 -8.188 -3.150 3.156 1.00 0.00 C ATOM 502 CD ARG A 30 -9.195 -4.142 3.743 1.00 0.00 C ATOM 503 NE ARG A 30 -8.647 -5.523 3.645 1.00 0.00 N ATOM 504 CZ ARG A 30 -9.200 -6.493 4.318 1.00 0.00 C ATOM 505 NH1 ARG A 30 -10.246 -6.258 5.063 1.00 0.00 N ATOM 506 NH2 ARG A 30 -8.709 -7.699 4.242 1.00 0.00 N ATOM 0 H ARG A 30 -7.597 -3.925 -0.705 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.768 -4.129 1.081 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.462 -4.601 1.731 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.971 -2.955 1.384 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.299 -3.109 3.785 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.618 -2.148 3.145 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.401 -3.894 4.784 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.142 -4.076 3.206 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.839 -5.710 3.051 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.631 -5.315 5.119 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.678 -7.017 5.589 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.894 -7.882 3.657 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.140 -8.459 4.768 1.00 0.00 H new ATOM 520 N PHE A 31 -9.047 -1.083 0.127 1.00 0.00 N ATOM 521 CA PHE A 31 -9.552 0.314 0.173 1.00 0.00 C ATOM 522 C PHE A 31 -11.045 0.306 -0.165 1.00 0.00 C ATOM 523 O PHE A 31 -11.736 1.291 -0.001 1.00 0.00 O ATOM 524 CB PHE A 31 -8.793 1.171 -0.843 1.00 0.00 C ATOM 525 CG PHE A 31 -9.150 2.623 -0.636 1.00 0.00 C ATOM 526 CD1 PHE A 31 -10.347 3.134 -1.154 1.00 0.00 C ATOM 527 CD2 PHE A 31 -8.284 3.461 0.078 1.00 0.00 C ATOM 528 CE1 PHE A 31 -10.678 4.480 -0.957 1.00 0.00 C ATOM 529 CE2 PHE A 31 -8.615 4.806 0.274 1.00 0.00 C ATOM 530 CZ PHE A 31 -9.811 5.316 -0.243 1.00 0.00 C ATOM 0 H PHE A 31 -8.298 -1.252 -0.544 1.00 0.00 H new ATOM 0 HA PHE A 31 -9.400 0.733 1.168 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -7.719 1.028 -0.726 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -9.047 0.863 -1.857 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -11.015 2.489 -1.706 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -7.360 3.069 0.477 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -11.602 4.873 -1.356 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -7.947 5.451 0.825 1.00 0.00 H new ATOM 0 HZ PHE A 31 -10.065 6.355 -0.091 1.00 0.00 H new ATOM 540 N ARG A 32 -11.541 -0.808 -0.634 1.00 0.00 N ATOM 541 CA ARG A 32 -12.987 -0.903 -0.986 1.00 0.00 C ATOM 542 C ARG A 32 -13.798 -1.214 0.274 1.00 0.00 C ATOM 543 O ARG A 32 -14.381 -0.338 0.882 1.00 0.00 O ATOM 544 CB ARG A 32 -13.187 -2.022 -2.010 1.00 0.00 C ATOM 545 CG ARG A 32 -12.508 -1.631 -3.322 1.00 0.00 C ATOM 546 CD ARG A 32 -13.182 -2.360 -4.486 1.00 0.00 C ATOM 547 NE ARG A 32 -12.147 -2.990 -5.364 1.00 0.00 N ATOM 548 CZ ARG A 32 -11.049 -2.349 -5.675 1.00 0.00 C ATOM 549 NH1 ARG A 32 -10.858 -1.125 -5.268 1.00 0.00 N ATOM 550 NH2 ARG A 32 -10.147 -2.933 -6.415 1.00 0.00 N ATOM 0 H ARG A 32 -11.003 -1.661 -0.789 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.323 0.043 -1.410 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.767 -2.955 -1.634 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.251 -2.195 -2.175 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.572 -0.553 -3.469 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.449 -1.885 -3.285 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -13.860 -3.123 -4.104 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.784 -1.660 -5.065 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.299 -3.932 -5.725 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.567 -0.659 -4.702 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.999 -0.633 -5.515 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.299 -3.885 -6.748 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.290 -2.438 -6.660 1.00 0.00 H new ATOM 564 N GLN A 33 -13.839 -2.457 0.673 1.00 0.00 N ATOM 565 CA GLN A 33 -14.610 -2.822 1.896 1.00 0.00 C ATOM 566 C GLN A 33 -14.138 -1.951 3.061 1.00 0.00 C ATOM 567 O GLN A 33 -14.717 -1.950 4.130 1.00 0.00 O ATOM 568 CB GLN A 33 -14.370 -4.296 2.230 1.00 0.00 C ATOM 569 CG GLN A 33 -14.882 -5.170 1.083 1.00 0.00 C ATOM 570 CD GLN A 33 -13.877 -6.289 0.809 1.00 0.00 C ATOM 571 OE1 GLN A 33 -12.798 -6.043 0.308 1.00 0.00 O ATOM 572 NE2 GLN A 33 -14.187 -7.519 1.118 1.00 0.00 N ATOM 0 H GLN A 33 -13.373 -3.234 0.205 1.00 0.00 H new ATOM 0 HA GLN A 33 -15.674 -2.661 1.723 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -13.307 -4.475 2.391 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -14.881 -4.558 3.157 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -15.853 -5.593 1.339 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -15.024 -4.566 0.187 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -15.093 -7.726 1.539 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -13.523 -8.273 0.939 1.00 0.00 H new ATOM 581 N GLN A 34 -13.091 -1.200 2.854 1.00 0.00 N ATOM 582 CA GLN A 34 -12.569 -0.315 3.926 1.00 0.00 C ATOM 583 C GLN A 34 -11.976 0.930 3.267 1.00 0.00 C ATOM 584 O GLN A 34 -11.215 0.842 2.329 1.00 0.00 O ATOM 585 CB GLN A 34 -11.486 -1.050 4.724 1.00 0.00 C ATOM 586 CG GLN A 34 -11.624 -0.706 6.207 1.00 0.00 C ATOM 587 CD GLN A 34 -12.901 -1.339 6.763 1.00 0.00 C ATOM 588 OE1 GLN A 34 -13.320 -2.387 6.312 1.00 0.00 O ATOM 589 NE2 GLN A 34 -13.543 -0.743 7.730 1.00 0.00 N ATOM 0 H GLN A 34 -12.571 -1.164 1.977 1.00 0.00 H new ATOM 0 HA GLN A 34 -13.371 -0.033 4.609 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.580 -2.126 4.579 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.497 -0.765 4.364 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -10.756 -1.069 6.757 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -11.655 0.376 6.339 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -13.192 0.137 8.109 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.396 -1.157 8.107 1.00 0.00 H new ATOM 598 N ARG A 35 -12.333 2.088 3.737 1.00 0.00 N ATOM 599 CA ARG A 35 -11.802 3.340 3.125 1.00 0.00 C ATOM 600 C ARG A 35 -10.997 4.110 4.166 1.00 0.00 C ATOM 601 O ARG A 35 -10.449 5.160 3.899 1.00 0.00 O ATOM 602 CB ARG A 35 -12.967 4.206 2.639 1.00 0.00 C ATOM 603 CG ARG A 35 -14.294 3.646 3.160 1.00 0.00 C ATOM 604 CD ARG A 35 -15.454 4.387 2.493 1.00 0.00 C ATOM 605 NE ARG A 35 -16.441 4.826 3.526 1.00 0.00 N ATOM 606 CZ ARG A 35 -16.794 4.027 4.499 1.00 0.00 C ATOM 607 NH1 ARG A 35 -16.340 2.804 4.549 1.00 0.00 N ATOM 608 NH2 ARG A 35 -17.623 4.450 5.414 1.00 0.00 N ATOM 0 H ARG A 35 -12.971 2.226 4.521 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.161 3.088 2.280 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -12.836 5.232 2.984 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -12.979 4.235 1.549 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -14.360 2.579 2.948 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -14.350 3.760 4.243 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -15.078 5.252 1.947 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -15.941 3.738 1.765 1.00 0.00 H new ATOM 0 HE ARG A 35 -16.845 5.761 3.471 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -15.705 2.466 3.826 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -16.620 2.187 5.311 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -17.992 5.400 5.368 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -17.902 3.831 6.175 1.00 0.00 H new ATOM 622 N TYR A 36 -10.921 3.586 5.350 1.00 0.00 N ATOM 623 CA TYR A 36 -10.151 4.263 6.426 1.00 0.00 C ATOM 624 C TYR A 36 -9.502 3.196 7.300 1.00 0.00 C ATOM 625 O TYR A 36 -9.701 3.153 8.497 1.00 0.00 O ATOM 626 CB TYR A 36 -11.093 5.123 7.272 1.00 0.00 C ATOM 627 CG TYR A 36 -12.495 4.600 7.155 1.00 0.00 C ATOM 628 CD1 TYR A 36 -12.757 3.309 7.566 1.00 0.00 C ATOM 629 CD2 TYR A 36 -13.520 5.403 6.642 1.00 0.00 C ATOM 630 CE1 TYR A 36 -14.053 2.787 7.473 1.00 0.00 C ATOM 631 CE2 TYR A 36 -14.820 4.891 6.545 1.00 0.00 C ATOM 632 CZ TYR A 36 -15.087 3.581 6.962 1.00 0.00 C ATOM 633 OH TYR A 36 -16.367 3.072 6.867 1.00 0.00 O ATOM 0 H TYR A 36 -11.363 2.709 5.624 1.00 0.00 H new ATOM 0 HA TYR A 36 -9.385 4.905 5.991 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -10.775 5.110 8.315 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -11.052 6.160 6.939 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -11.959 2.698 7.961 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -13.309 6.413 6.322 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -14.254 1.776 7.794 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -15.615 5.505 6.149 1.00 0.00 H new ATOM 0 HH TYR A 36 -16.509 2.410 7.575 1.00 0.00 H new ATOM 643 N LEU A 37 -8.749 2.317 6.697 1.00 0.00 N ATOM 644 CA LEU A 37 -8.095 1.227 7.475 1.00 0.00 C ATOM 645 C LEU A 37 -7.671 1.750 8.855 1.00 0.00 C ATOM 646 O LEU A 37 -7.635 2.938 9.103 1.00 0.00 O ATOM 647 CB LEU A 37 -6.887 0.676 6.694 1.00 0.00 C ATOM 648 CG LEU A 37 -7.154 -0.787 6.324 1.00 0.00 C ATOM 649 CD1 LEU A 37 -8.255 -0.803 5.283 1.00 0.00 C ATOM 650 CD2 LEU A 37 -5.897 -1.438 5.726 1.00 0.00 C ATOM 0 H LEU A 37 -8.558 2.307 5.695 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.804 0.412 7.624 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -6.720 1.267 5.794 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.983 0.752 7.298 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.438 -1.344 7.217 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.470 -1.833 4.997 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -9.154 -0.346 5.697 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -7.934 -0.242 4.405 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.111 -2.476 5.471 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -5.600 -0.898 4.827 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.087 -1.403 6.455 1.00 0.00 H new ATOM 662 N SER A 38 -7.361 0.859 9.758 1.00 0.00 N ATOM 663 CA SER A 38 -6.964 1.241 11.111 1.00 0.00 C ATOM 664 C SER A 38 -6.460 -0.027 11.776 1.00 0.00 C ATOM 665 O SER A 38 -6.949 -1.109 11.531 1.00 0.00 O ATOM 666 CB SER A 38 -8.173 1.785 11.876 1.00 0.00 C ATOM 667 OG SER A 38 -9.124 2.297 10.951 1.00 0.00 O ATOM 0 H SER A 38 -7.372 -0.147 9.591 1.00 0.00 H new ATOM 0 HA SER A 38 -6.200 2.018 11.099 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.623 0.995 12.477 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.859 2.570 12.564 1.00 0.00 H new ATOM 0 HG SER A 38 -8.743 3.070 10.484 1.00 0.00 H new ATOM 673 N ALA A 39 -5.475 0.108 12.579 1.00 0.00 N ATOM 674 CA ALA A 39 -4.872 -1.072 13.274 1.00 0.00 C ATOM 675 C ALA A 39 -5.924 -2.171 13.419 1.00 0.00 C ATOM 676 O ALA A 39 -5.672 -3.317 13.102 1.00 0.00 O ATOM 677 CB ALA A 39 -4.390 -0.648 14.662 1.00 0.00 C ATOM 0 H ALA A 39 -5.037 1.002 12.802 1.00 0.00 H new ATOM 0 HA ALA A 39 -4.031 -1.448 12.691 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.950 -1.505 15.172 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -3.642 0.139 14.563 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -5.234 -0.275 15.242 1.00 0.00 H new ATOM 683 N PRO A 40 -7.083 -1.779 13.863 1.00 0.00 N ATOM 684 CA PRO A 40 -8.160 -2.769 13.995 1.00 0.00 C ATOM 685 C PRO A 40 -8.598 -3.251 12.617 1.00 0.00 C ATOM 686 O PRO A 40 -8.707 -4.433 12.357 1.00 0.00 O ATOM 687 CB PRO A 40 -9.288 -2.100 14.727 1.00 0.00 C ATOM 688 CG PRO A 40 -8.806 -0.702 15.008 1.00 0.00 C ATOM 689 CD PRO A 40 -7.318 -0.618 14.709 1.00 0.00 C ATOM 0 HA PRO A 40 -7.827 -3.647 14.549 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.196 -2.089 14.124 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.525 -2.627 15.651 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -9.353 0.014 14.395 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -8.995 -0.441 16.049 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.062 0.311 14.199 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.721 -0.656 15.620 1.00 0.00 H new ATOM 697 N GLU A 41 -8.815 -2.330 11.720 1.00 0.00 N ATOM 698 CA GLU A 41 -9.205 -2.690 10.342 1.00 0.00 C ATOM 699 C GLU A 41 -7.959 -3.169 9.618 1.00 0.00 C ATOM 700 O GLU A 41 -7.892 -4.273 9.115 1.00 0.00 O ATOM 701 CB GLU A 41 -9.724 -1.441 9.644 1.00 0.00 C ATOM 702 CG GLU A 41 -11.204 -1.591 9.358 1.00 0.00 C ATOM 703 CD GLU A 41 -11.985 -1.622 10.673 1.00 0.00 C ATOM 704 OE1 GLU A 41 -12.365 -0.561 11.140 1.00 0.00 O ATOM 705 OE2 GLU A 41 -12.192 -2.707 11.190 1.00 0.00 O ATOM 0 H GLU A 41 -8.735 -1.328 11.893 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.973 -3.464 10.344 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.552 -0.565 10.270 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.179 -1.280 8.714 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.550 -0.764 8.738 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.384 -2.507 8.796 1.00 0.00 H new ATOM 712 N ARG A 42 -6.958 -2.334 9.591 1.00 0.00 N ATOM 713 CA ARG A 42 -5.687 -2.714 8.935 1.00 0.00 C ATOM 714 C ARG A 42 -5.450 -4.194 9.198 1.00 0.00 C ATOM 715 O ARG A 42 -5.287 -4.987 8.292 1.00 0.00 O ATOM 716 CB ARG A 42 -4.546 -1.935 9.562 1.00 0.00 C ATOM 717 CG ARG A 42 -4.466 -0.482 9.076 1.00 0.00 C ATOM 718 CD ARG A 42 -3.517 0.306 9.980 1.00 0.00 C ATOM 719 NE ARG A 42 -4.101 1.654 10.266 1.00 0.00 N ATOM 720 CZ ARG A 42 -4.595 2.384 9.302 1.00 0.00 C ATOM 721 NH1 ARG A 42 -4.434 2.022 8.062 1.00 0.00 N ATOM 722 NH2 ARG A 42 -5.211 3.501 9.576 1.00 0.00 N ATOM 0 H ARG A 42 -6.971 -1.399 9.999 1.00 0.00 H new ATOM 0 HA ARG A 42 -5.738 -2.504 7.867 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.662 -1.943 10.646 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.605 -2.438 9.338 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.113 -0.451 8.045 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.457 -0.028 9.087 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.352 -0.235 10.912 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.545 0.414 9.498 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.113 2.006 11.223 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -3.922 1.168 7.843 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -4.820 2.593 7.310 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -5.308 3.806 10.545 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.596 4.069 8.822 1.00 0.00 H new ATOM 736 N GLU A 43 -5.441 -4.563 10.447 1.00 0.00 N ATOM 737 CA GLU A 43 -5.228 -5.984 10.809 1.00 0.00 C ATOM 738 C GLU A 43 -5.868 -6.875 9.742 1.00 0.00 C ATOM 739 O GLU A 43 -5.380 -7.946 9.435 1.00 0.00 O ATOM 740 CB GLU A 43 -5.884 -6.243 12.160 1.00 0.00 C ATOM 741 CG GLU A 43 -4.803 -6.326 13.234 1.00 0.00 C ATOM 742 CD GLU A 43 -3.949 -7.575 13.007 1.00 0.00 C ATOM 743 OE1 GLU A 43 -4.525 -8.633 12.814 1.00 0.00 O ATOM 744 OE2 GLU A 43 -2.736 -7.451 13.030 1.00 0.00 O ATOM 0 H GLU A 43 -5.574 -3.932 11.238 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.162 -6.206 10.868 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.587 -5.444 12.396 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.455 -7.171 12.129 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.177 -5.434 13.204 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.260 -6.361 14.223 1.00 0.00 H new ATOM 751 N HIS A 44 -6.953 -6.437 9.159 1.00 0.00 N ATOM 752 CA HIS A 44 -7.600 -7.257 8.098 1.00 0.00 C ATOM 753 C HIS A 44 -6.617 -7.372 6.937 1.00 0.00 C ATOM 754 O HIS A 44 -6.146 -8.444 6.611 1.00 0.00 O ATOM 755 CB HIS A 44 -8.887 -6.580 7.626 1.00 0.00 C ATOM 756 CG HIS A 44 -9.947 -7.625 7.414 1.00 0.00 C ATOM 757 ND1 HIS A 44 -11.300 -7.329 7.465 1.00 0.00 N ATOM 758 CD2 HIS A 44 -9.866 -8.969 7.149 1.00 0.00 C ATOM 759 CE1 HIS A 44 -11.973 -8.473 7.237 1.00 0.00 C ATOM 760 NE2 HIS A 44 -11.145 -9.503 7.039 1.00 0.00 N ATOM 0 H HIS A 44 -7.415 -5.553 9.371 1.00 0.00 H new ATOM 0 HA HIS A 44 -7.855 -8.245 8.482 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -9.221 -5.851 8.365 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -8.707 -6.035 6.700 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.948 -9.527 7.042 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -13.050 -8.549 7.217 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -11.397 -10.473 6.848 1.00 0.00 H new ATOM 768 N LEU A 45 -6.270 -6.268 6.336 1.00 0.00 N ATOM 769 CA LEU A 45 -5.277 -6.311 5.230 1.00 0.00 C ATOM 770 C LEU A 45 -4.121 -7.159 5.702 1.00 0.00 C ATOM 771 O LEU A 45 -3.751 -8.147 5.099 1.00 0.00 O ATOM 772 CB LEU A 45 -4.757 -4.878 4.954 1.00 0.00 C ATOM 773 CG LEU A 45 -3.610 -4.879 3.995 1.00 0.00 C ATOM 774 CD1 LEU A 45 -2.382 -5.499 4.679 1.00 0.00 C ATOM 775 CD2 LEU A 45 -4.116 -5.625 2.762 1.00 0.00 C ATOM 0 H LEU A 45 -6.631 -5.341 6.563 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.725 -6.716 4.323 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.566 -4.269 4.552 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.447 -4.417 5.892 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.278 -3.888 3.685 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.542 -5.503 3.985 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.122 -4.913 5.560 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.610 -6.522 4.978 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.326 -5.666 2.012 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.403 -6.638 3.042 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.980 -5.104 2.351 1.00 0.00 H new ATOM 787 N THR A 46 -3.523 -6.735 6.766 1.00 0.00 N ATOM 788 CA THR A 46 -2.349 -7.433 7.309 1.00 0.00 C ATOM 789 C THR A 46 -2.587 -8.937 7.268 1.00 0.00 C ATOM 790 O THR A 46 -1.677 -9.732 7.350 1.00 0.00 O ATOM 791 CB THR A 46 -2.177 -6.918 8.710 1.00 0.00 C ATOM 792 OG1 THR A 46 -3.419 -6.999 9.359 1.00 0.00 O ATOM 793 CG2 THR A 46 -1.703 -5.470 8.643 1.00 0.00 C ATOM 0 H THR A 46 -3.809 -5.911 7.294 1.00 0.00 H new ATOM 0 HA THR A 46 -1.443 -7.250 6.731 1.00 0.00 H new ATOM 0 HB THR A 46 -1.441 -7.505 9.259 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.861 -7.840 9.116 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.574 -5.082 9.654 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.752 -5.423 8.112 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.444 -4.869 8.116 1.00 0.00 H new ATOM 801 N SER A 47 -3.806 -9.326 7.095 1.00 0.00 N ATOM 802 CA SER A 47 -4.107 -10.775 6.983 1.00 0.00 C ATOM 803 C SER A 47 -3.867 -11.169 5.523 1.00 0.00 C ATOM 804 O SER A 47 -3.278 -12.187 5.223 1.00 0.00 O ATOM 805 CB SER A 47 -5.565 -11.038 7.360 1.00 0.00 C ATOM 806 OG SER A 47 -6.376 -10.940 6.196 1.00 0.00 O ATOM 0 H SER A 47 -4.613 -8.706 7.025 1.00 0.00 H new ATOM 0 HA SER A 47 -3.475 -11.357 7.654 1.00 0.00 H new ATOM 0 HB2 SER A 47 -5.665 -12.028 7.805 1.00 0.00 H new ATOM 0 HB3 SER A 47 -5.895 -10.318 8.109 1.00 0.00 H new ATOM 0 HG SER A 47 -6.648 -10.008 6.064 1.00 0.00 H new ATOM 812 N LEU A 48 -4.325 -10.344 4.615 1.00 0.00 N ATOM 813 CA LEU A 48 -4.153 -10.602 3.171 1.00 0.00 C ATOM 814 C LEU A 48 -2.689 -10.575 2.752 1.00 0.00 C ATOM 815 O LEU A 48 -2.038 -11.591 2.618 1.00 0.00 O ATOM 816 CB LEU A 48 -4.828 -9.461 2.450 1.00 0.00 C ATOM 817 CG LEU A 48 -6.192 -9.874 1.985 1.00 0.00 C ATOM 818 CD1 LEU A 48 -6.077 -11.014 0.971 1.00 0.00 C ATOM 819 CD2 LEU A 48 -7.051 -10.311 3.177 1.00 0.00 C ATOM 0 H LEU A 48 -4.824 -9.481 4.831 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.565 -11.584 2.938 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.908 -8.599 3.113 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.224 -9.152 1.597 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.672 -9.021 1.505 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.073 -11.307 0.639 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.492 -10.681 0.114 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.584 -11.867 1.437 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -8.039 -10.608 2.824 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.576 -11.154 3.678 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -7.150 -9.482 3.877 1.00 0.00 H new ATOM 831 N ILE A 49 -2.205 -9.396 2.466 1.00 0.00 N ATOM 832 CA ILE A 49 -0.813 -9.265 1.961 1.00 0.00 C ATOM 833 C ILE A 49 0.162 -8.874 3.077 1.00 0.00 C ATOM 834 O ILE A 49 1.223 -8.328 2.848 1.00 0.00 O ATOM 835 CB ILE A 49 -0.828 -8.303 0.757 1.00 0.00 C ATOM 836 CG1 ILE A 49 -0.622 -6.828 1.117 1.00 0.00 C ATOM 837 CG2 ILE A 49 -2.201 -8.396 0.115 1.00 0.00 C ATOM 838 CD1 ILE A 49 -1.366 -6.493 2.385 1.00 0.00 C ATOM 0 H ILE A 49 -2.716 -8.519 2.561 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.436 -10.227 1.613 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.002 -8.604 0.112 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.441 -6.622 1.245 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.973 -6.195 0.302 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.247 -7.726 -0.743 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.380 -9.420 -0.214 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.962 -8.109 0.841 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.212 -5.442 2.630 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.430 -6.680 2.243 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.994 -7.114 3.200 1.00 0.00 H new ATOM 850 N ARG A 50 -0.182 -9.248 4.280 1.00 0.00 N ATOM 851 CA ARG A 50 0.700 -9.028 5.468 1.00 0.00 C ATOM 852 C ARG A 50 1.264 -7.614 5.586 1.00 0.00 C ATOM 853 O ARG A 50 1.793 -7.272 6.624 1.00 0.00 O ATOM 854 CB ARG A 50 1.851 -10.029 5.401 1.00 0.00 C ATOM 855 CG ARG A 50 1.314 -11.365 4.869 1.00 0.00 C ATOM 856 CD ARG A 50 1.851 -12.530 5.710 1.00 0.00 C ATOM 857 NE ARG A 50 2.240 -13.665 4.817 1.00 0.00 N ATOM 858 CZ ARG A 50 1.485 -14.019 3.809 1.00 0.00 C ATOM 859 NH1 ARG A 50 0.329 -13.448 3.612 1.00 0.00 N ATOM 860 NH2 ARG A 50 1.881 -14.971 3.009 1.00 0.00 N ATOM 0 H ARG A 50 -1.065 -9.711 4.497 1.00 0.00 H new ATOM 0 HA ARG A 50 0.080 -9.171 6.353 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.640 -9.653 4.750 1.00 0.00 H new ATOM 0 HB3 ARG A 50 2.291 -10.165 6.389 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.224 -11.362 4.894 1.00 0.00 H new ATOM 0 HG3 ARG A 50 1.609 -11.494 3.828 1.00 0.00 H new ATOM 0 HD2 ARG A 50 2.712 -12.203 6.293 1.00 0.00 H new ATOM 0 HD3 ARG A 50 1.092 -12.858 6.420 1.00 0.00 H new ATOM 0 HE ARG A 50 3.107 -14.171 4.997 1.00 0.00 H new ATOM 0 HH11 ARG A 50 0.006 -12.718 4.247 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -0.252 -13.731 2.823 1.00 0.00 H new ATOM 0 HH21 ARG A 50 2.775 -15.435 3.171 1.00 0.00 H new ATOM 0 HH22 ARG A 50 1.297 -15.251 2.221 1.00 0.00 H new ATOM 874 N LEU A 51 1.183 -6.781 4.585 1.00 0.00 N ATOM 875 CA LEU A 51 1.755 -5.417 4.776 1.00 0.00 C ATOM 876 C LEU A 51 1.406 -4.965 6.199 1.00 0.00 C ATOM 877 O LEU A 51 0.293 -4.580 6.488 1.00 0.00 O ATOM 878 CB LEU A 51 1.202 -4.433 3.737 1.00 0.00 C ATOM 879 CG LEU A 51 2.249 -4.204 2.646 1.00 0.00 C ATOM 880 CD1 LEU A 51 3.456 -3.470 3.232 1.00 0.00 C ATOM 881 CD2 LEU A 51 2.694 -5.558 2.082 1.00 0.00 C ATOM 0 H LEU A 51 0.763 -6.973 3.676 1.00 0.00 H new ATOM 0 HA LEU A 51 2.836 -5.441 4.639 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.285 -4.827 3.299 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.946 -3.487 4.215 1.00 0.00 H new ATOM 0 HG LEU A 51 1.817 -3.599 1.849 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.199 -3.309 2.451 1.00 0.00 H new ATOM 0 HD12 LEU A 51 3.137 -2.508 3.633 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.893 -4.069 4.031 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.441 -5.400 1.304 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.125 -6.161 2.881 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.833 -6.077 1.660 1.00 0.00 H new ATOM 893 N THR A 52 2.349 -5.069 7.100 1.00 0.00 N ATOM 894 CA THR A 52 2.091 -4.701 8.526 1.00 0.00 C ATOM 895 C THR A 52 1.017 -3.619 8.623 1.00 0.00 C ATOM 896 O THR A 52 0.869 -2.806 7.735 1.00 0.00 O ATOM 897 CB THR A 52 3.377 -4.185 9.165 1.00 0.00 C ATOM 898 OG1 THR A 52 4.045 -3.323 8.257 1.00 0.00 O ATOM 899 CG2 THR A 52 4.284 -5.363 9.519 1.00 0.00 C ATOM 0 H THR A 52 3.296 -5.396 6.907 1.00 0.00 H new ATOM 0 HA THR A 52 1.744 -5.591 9.050 1.00 0.00 H new ATOM 0 HB THR A 52 3.134 -3.634 10.074 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.997 -3.283 8.484 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.202 -4.991 9.975 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.770 -6.020 10.221 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.528 -5.919 8.614 1.00 0.00 H new ATOM 907 N PRO A 53 0.304 -3.651 9.716 1.00 0.00 N ATOM 908 CA PRO A 53 -0.760 -2.646 9.907 1.00 0.00 C ATOM 909 C PRO A 53 -0.268 -1.245 9.552 1.00 0.00 C ATOM 910 O PRO A 53 -0.643 -0.689 8.540 1.00 0.00 O ATOM 911 CB PRO A 53 -1.156 -2.731 11.382 1.00 0.00 C ATOM 912 CG PRO A 53 -0.428 -3.949 11.982 1.00 0.00 C ATOM 913 CD PRO A 53 0.486 -4.527 10.895 1.00 0.00 C ATOM 0 HA PRO A 53 -1.610 -2.842 9.254 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -0.876 -1.818 11.908 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.236 -2.840 11.484 1.00 0.00 H new ATOM 0 HG2 PRO A 53 0.155 -3.655 12.855 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -1.146 -4.698 12.316 1.00 0.00 H new ATOM 0 HD2 PRO A 53 1.526 -4.535 11.221 1.00 0.00 H new ATOM 0 HD3 PRO A 53 0.217 -5.557 10.663 1.00 0.00 H new ATOM 921 N THR A 54 0.557 -0.658 10.371 1.00 0.00 N ATOM 922 CA THR A 54 1.038 0.709 10.056 1.00 0.00 C ATOM 923 C THR A 54 1.466 0.778 8.587 1.00 0.00 C ATOM 924 O THR A 54 0.963 1.585 7.831 1.00 0.00 O ATOM 925 CB THR A 54 2.212 1.071 10.964 1.00 0.00 C ATOM 926 OG1 THR A 54 1.768 1.114 12.313 1.00 0.00 O ATOM 927 CG2 THR A 54 2.752 2.440 10.556 1.00 0.00 C ATOM 0 H THR A 54 0.915 -1.063 11.236 1.00 0.00 H new ATOM 0 HA THR A 54 0.231 1.422 10.226 1.00 0.00 H new ATOM 0 HB THR A 54 3.000 0.324 10.869 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.520 1.344 12.898 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.591 2.707 11.199 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.087 2.405 9.519 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.965 3.187 10.658 1.00 0.00 H new ATOM 935 N GLN A 55 2.375 -0.063 8.163 1.00 0.00 N ATOM 936 CA GLN A 55 2.798 -0.022 6.736 1.00 0.00 C ATOM 937 C GLN A 55 1.559 0.197 5.871 1.00 0.00 C ATOM 938 O GLN A 55 1.571 0.966 4.929 1.00 0.00 O ATOM 939 CB GLN A 55 3.469 -1.342 6.353 1.00 0.00 C ATOM 940 CG GLN A 55 4.899 -1.367 6.898 1.00 0.00 C ATOM 941 CD GLN A 55 5.747 -0.325 6.164 1.00 0.00 C ATOM 942 OE1 GLN A 55 5.818 0.891 6.632 1.00 0.00 O flip ATOM 943 NE2 GLN A 55 6.354 -0.623 5.154 1.00 0.00 N flip ATOM 0 H GLN A 55 2.837 -0.768 8.738 1.00 0.00 H new ATOM 0 HA GLN A 55 3.511 0.788 6.583 1.00 0.00 H new ATOM 0 HB2 GLN A 55 2.901 -2.181 6.755 1.00 0.00 H new ATOM 0 HB3 GLN A 55 3.480 -1.455 5.269 1.00 0.00 H new ATOM 0 HG2 GLN A 55 4.895 -1.159 7.968 1.00 0.00 H new ATOM 0 HG3 GLN A 55 5.331 -2.359 6.768 1.00 0.00 H new ATOM 0 HE21 GLN A 55 6.299 -1.573 4.788 1.00 0.00 H new ATOM 0 HE22 GLN A 55 6.918 0.077 4.673 1.00 0.00 H new ATOM 952 N VAL A 56 0.481 -0.460 6.200 1.00 0.00 N ATOM 953 CA VAL A 56 -0.770 -0.277 5.418 1.00 0.00 C ATOM 954 C VAL A 56 -1.256 1.153 5.618 1.00 0.00 C ATOM 955 O VAL A 56 -1.564 1.864 4.684 1.00 0.00 O ATOM 956 CB VAL A 56 -1.841 -1.243 5.931 1.00 0.00 C ATOM 957 CG1 VAL A 56 -2.971 -1.334 4.914 1.00 0.00 C ATOM 958 CG2 VAL A 56 -1.223 -2.629 6.138 1.00 0.00 C ATOM 0 H VAL A 56 0.414 -1.116 6.978 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.582 -0.473 4.362 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.236 -0.878 6.879 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -3.734 -2.022 5.279 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -3.411 -0.347 4.770 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.578 -1.698 3.965 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -1.986 -3.317 6.503 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.827 -2.996 5.191 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.416 -2.562 6.867 1.00 0.00 H new ATOM 968 N LYS A 57 -1.316 1.571 6.846 1.00 0.00 N ATOM 969 CA LYS A 57 -1.771 2.947 7.159 1.00 0.00 C ATOM 970 C LYS A 57 -0.950 3.957 6.360 1.00 0.00 C ATOM 971 O LYS A 57 -1.468 4.678 5.531 1.00 0.00 O ATOM 972 CB LYS A 57 -1.570 3.177 8.648 1.00 0.00 C ATOM 973 CG LYS A 57 -1.963 4.605 9.030 1.00 0.00 C ATOM 974 CD LYS A 57 -2.376 4.644 10.508 1.00 0.00 C ATOM 975 CE LYS A 57 -1.546 3.636 11.314 1.00 0.00 C ATOM 976 NZ LYS A 57 -1.579 4.009 12.756 1.00 0.00 N ATOM 0 H LYS A 57 -1.065 1.008 7.659 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.821 3.071 6.895 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -2.169 2.465 9.216 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -0.528 2.998 8.912 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.127 5.282 8.857 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.786 4.947 8.402 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.232 5.648 10.908 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.437 4.412 10.603 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -1.943 2.630 11.178 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.517 3.624 10.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.017 3.327 13.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.181 4.962 12.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -2.562 3.999 13.095 1.00 0.00 H new ATOM 990 N ILE A 58 0.330 4.017 6.604 1.00 0.00 N ATOM 991 CA ILE A 58 1.183 4.981 5.859 1.00 0.00 C ATOM 992 C ILE A 58 0.930 4.819 4.357 1.00 0.00 C ATOM 993 O ILE A 58 1.081 5.749 3.589 1.00 0.00 O ATOM 994 CB ILE A 58 2.656 4.713 6.177 1.00 0.00 C ATOM 995 CG1 ILE A 58 2.789 4.196 7.615 1.00 0.00 C ATOM 996 CG2 ILE A 58 3.456 6.008 6.027 1.00 0.00 C ATOM 997 CD1 ILE A 58 1.931 5.041 8.563 1.00 0.00 C ATOM 0 H ILE A 58 0.821 3.440 7.287 1.00 0.00 H new ATOM 0 HA ILE A 58 0.938 6.000 6.157 1.00 0.00 H new ATOM 0 HB ILE A 58 3.042 3.964 5.486 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.478 3.152 7.664 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.833 4.233 7.927 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.505 5.816 6.254 1.00 0.00 H new ATOM 0 HG22 ILE A 58 3.367 6.374 5.004 1.00 0.00 H new ATOM 0 HG23 ILE A 58 3.067 6.758 6.716 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.034 4.664 9.581 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.262 6.079 8.525 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.886 4.982 8.258 1.00 0.00 H new ATOM 1009 N TRP A 59 0.528 3.649 3.933 1.00 0.00 N ATOM 1010 CA TRP A 59 0.246 3.437 2.483 1.00 0.00 C ATOM 1011 C TRP A 59 -1.127 4.032 2.158 1.00 0.00 C ATOM 1012 O TRP A 59 -1.370 4.502 1.064 1.00 0.00 O ATOM 1013 CB TRP A 59 0.240 1.937 2.173 1.00 0.00 C ATOM 1014 CG TRP A 59 -0.164 1.720 0.746 1.00 0.00 C ATOM 1015 CD1 TRP A 59 0.682 1.409 -0.263 1.00 0.00 C ATOM 1016 CD2 TRP A 59 -1.495 1.786 0.156 1.00 0.00 C ATOM 1017 NE1 TRP A 59 -0.045 1.282 -1.435 1.00 0.00 N ATOM 1018 CE2 TRP A 59 -1.392 1.505 -1.227 1.00 0.00 C ATOM 1019 CE3 TRP A 59 -2.768 2.061 0.682 1.00 0.00 C ATOM 1020 CZ2 TRP A 59 -2.515 1.497 -2.058 1.00 0.00 C ATOM 1021 CZ3 TRP A 59 -3.901 2.054 -0.150 1.00 0.00 C ATOM 1022 CH2 TRP A 59 -3.774 1.772 -1.518 1.00 0.00 C ATOM 0 H TRP A 59 0.383 2.833 4.527 1.00 0.00 H new ATOM 0 HA TRP A 59 1.015 3.922 1.881 1.00 0.00 H new ATOM 0 HB2 TRP A 59 1.229 1.515 2.350 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -0.451 1.420 2.840 1.00 0.00 H new ATOM 0 HD1 TRP A 59 1.750 1.281 -0.170 1.00 0.00 H new ATOM 0 HE1 TRP A 59 0.364 1.052 -2.341 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -2.877 2.280 1.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -2.411 1.280 -3.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -4.874 2.267 0.266 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -4.648 1.767 -2.153 1.00 0.00 H new ATOM 1033 N PHE A 60 -2.025 4.023 3.109 1.00 0.00 N ATOM 1034 CA PHE A 60 -3.383 4.594 2.869 1.00 0.00 C ATOM 1035 C PHE A 60 -3.295 6.120 2.894 1.00 0.00 C ATOM 1036 O PHE A 60 -3.949 6.803 2.131 1.00 0.00 O ATOM 1037 CB PHE A 60 -4.339 4.124 3.970 1.00 0.00 C ATOM 1038 CG PHE A 60 -5.135 2.934 3.486 1.00 0.00 C ATOM 1039 CD1 PHE A 60 -4.531 1.674 3.405 1.00 0.00 C ATOM 1040 CD2 PHE A 60 -6.476 3.090 3.117 1.00 0.00 C ATOM 1041 CE1 PHE A 60 -5.267 0.571 2.956 1.00 0.00 C ATOM 1042 CE2 PHE A 60 -7.213 1.985 2.668 1.00 0.00 C ATOM 1043 CZ PHE A 60 -6.607 0.724 2.587 1.00 0.00 C ATOM 0 H PHE A 60 -1.875 3.644 4.044 1.00 0.00 H new ATOM 0 HA PHE A 60 -3.754 4.260 1.900 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -3.775 3.856 4.864 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -5.013 4.934 4.249 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -3.496 1.553 3.689 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -6.943 4.062 3.178 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -4.799 -0.400 2.894 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -8.248 2.106 2.384 1.00 0.00 H new ATOM 0 HZ PHE A 60 -7.174 -0.128 2.240 1.00 0.00 H new ATOM 1053 N GLN A 61 -2.491 6.661 3.768 1.00 0.00 N ATOM 1054 CA GLN A 61 -2.357 8.143 3.847 1.00 0.00 C ATOM 1055 C GLN A 61 -1.991 8.699 2.469 1.00 0.00 C ATOM 1056 O GLN A 61 -2.693 9.518 1.912 1.00 0.00 O ATOM 1057 CB GLN A 61 -1.256 8.497 4.850 1.00 0.00 C ATOM 1058 CG GLN A 61 -1.114 10.017 4.937 1.00 0.00 C ATOM 1059 CD GLN A 61 0.143 10.365 5.735 1.00 0.00 C ATOM 1060 OE1 GLN A 61 0.995 9.525 5.946 1.00 0.00 O ATOM 1061 NE2 GLN A 61 0.296 11.578 6.191 1.00 0.00 N ATOM 0 H GLN A 61 -1.920 6.139 4.432 1.00 0.00 H new ATOM 0 HA GLN A 61 -3.302 8.578 4.172 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -1.497 8.087 5.831 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -0.311 8.050 4.541 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -1.053 10.445 3.937 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -1.993 10.449 5.416 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -0.419 12.283 6.014 1.00 0.00 H new ATOM 0 HE22 GLN A 61 1.131 11.821 6.724 1.00 0.00 H new ATOM 1070 N ASN A 62 -0.893 8.261 1.914 1.00 0.00 N ATOM 1071 CA ASN A 62 -0.480 8.764 0.574 1.00 0.00 C ATOM 1072 C ASN A 62 -1.635 8.595 -0.418 1.00 0.00 C ATOM 1073 O ASN A 62 -1.993 9.511 -1.131 1.00 0.00 O ATOM 1074 CB ASN A 62 0.733 7.971 0.085 1.00 0.00 C ATOM 1075 CG ASN A 62 1.534 8.818 -0.905 1.00 0.00 C ATOM 1076 OD1 ASN A 62 0.903 9.498 -1.824 1.00 0.00 O flip ATOM 1077 ND2 ASN A 62 2.746 8.865 -0.841 1.00 0.00 N flip ATOM 0 H ASN A 62 -0.264 7.576 2.332 1.00 0.00 H new ATOM 0 HA ASN A 62 -0.220 9.820 0.648 1.00 0.00 H new ATOM 0 HB2 ASN A 62 1.361 7.690 0.930 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.408 7.046 -0.392 1.00 0.00 H new ATOM 0 HD21 ASN A 62 3.240 8.334 -0.123 1.00 0.00 H new ATOM 0 HD22 ASN A 62 3.270 9.435 -1.505 1.00 0.00 H new ATOM 1084 N HIS A 63 -2.218 7.427 -0.473 1.00 0.00 N ATOM 1085 CA HIS A 63 -3.344 7.201 -1.421 1.00 0.00 C ATOM 1086 C HIS A 63 -4.595 7.929 -0.920 1.00 0.00 C ATOM 1087 O HIS A 63 -5.343 8.497 -1.690 1.00 0.00 O ATOM 1088 CB HIS A 63 -3.634 5.701 -1.519 1.00 0.00 C ATOM 1089 CG HIS A 63 -2.940 5.132 -2.725 1.00 0.00 C ATOM 1090 ND1 HIS A 63 -3.626 4.785 -3.880 1.00 0.00 N ATOM 1091 CD2 HIS A 63 -1.621 4.839 -2.971 1.00 0.00 C ATOM 1092 CE1 HIS A 63 -2.725 4.309 -4.758 1.00 0.00 C ATOM 1093 NE2 HIS A 63 -1.488 4.321 -4.256 1.00 0.00 N ATOM 0 H HIS A 63 -1.962 6.621 0.098 1.00 0.00 H new ATOM 0 HA HIS A 63 -3.071 7.586 -2.403 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -3.292 5.194 -0.617 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -4.708 5.532 -1.591 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -0.810 4.988 -2.273 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -2.972 3.959 -5.749 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -0.630 4.016 -4.715 1.00 0.00 H new ATOM 1101 N ARG A 64 -4.828 7.915 0.365 1.00 0.00 N ATOM 1102 CA ARG A 64 -6.032 8.603 0.914 1.00 0.00 C ATOM 1103 C ARG A 64 -6.302 9.880 0.116 1.00 0.00 C ATOM 1104 O ARG A 64 -7.393 10.097 -0.366 1.00 0.00 O ATOM 1105 CB ARG A 64 -5.795 8.960 2.383 1.00 0.00 C ATOM 1106 CG ARG A 64 -6.866 9.949 2.848 1.00 0.00 C ATOM 1107 CD ARG A 64 -8.252 9.386 2.533 1.00 0.00 C ATOM 1108 NE ARG A 64 -9.261 10.029 3.421 1.00 0.00 N ATOM 1109 CZ ARG A 64 -10.532 9.927 3.146 1.00 0.00 C ATOM 1110 NH1 ARG A 64 -10.920 9.256 2.096 1.00 0.00 N ATOM 1111 NH2 ARG A 64 -11.416 10.495 3.921 1.00 0.00 N ATOM 0 H ARG A 64 -4.237 7.457 1.058 1.00 0.00 H new ATOM 0 HA ARG A 64 -6.893 7.938 0.837 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -5.826 8.060 2.996 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -4.804 9.396 2.507 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -6.770 10.129 3.919 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -6.730 10.909 2.350 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -8.502 9.569 1.488 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -8.259 8.306 2.678 1.00 0.00 H new ATOM 0 HE ARG A 64 -8.958 10.549 4.244 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -10.229 8.812 1.491 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -11.914 9.176 1.881 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -11.113 11.019 4.742 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -12.410 10.415 3.705 1.00 0.00 H new ATOM 1125 N TYR A 65 -5.319 10.729 -0.014 1.00 0.00 N ATOM 1126 CA TYR A 65 -5.518 12.001 -0.773 1.00 0.00 C ATOM 1127 C TYR A 65 -5.737 11.708 -2.261 1.00 0.00 C ATOM 1128 O TYR A 65 -6.584 12.305 -2.896 1.00 0.00 O ATOM 1129 CB TYR A 65 -4.282 12.888 -0.608 1.00 0.00 C ATOM 1130 CG TYR A 65 -4.697 14.339 -0.634 1.00 0.00 C ATOM 1131 CD1 TYR A 65 -5.251 14.928 0.508 1.00 0.00 C ATOM 1132 CD2 TYR A 65 -4.527 15.095 -1.801 1.00 0.00 C ATOM 1133 CE1 TYR A 65 -5.637 16.274 0.483 1.00 0.00 C ATOM 1134 CE2 TYR A 65 -4.913 16.440 -1.825 1.00 0.00 C ATOM 1135 CZ TYR A 65 -5.468 17.029 -0.682 1.00 0.00 C ATOM 1136 OH TYR A 65 -5.848 18.356 -0.705 1.00 0.00 O ATOM 0 H TYR A 65 -4.384 10.598 0.373 1.00 0.00 H new ATOM 0 HA TYR A 65 -6.398 12.511 -0.381 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.780 12.659 0.332 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -3.569 12.688 -1.407 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -5.381 14.345 1.408 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -4.098 14.640 -2.682 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -6.065 16.729 1.364 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -4.783 17.023 -2.724 1.00 0.00 H new ATOM 0 HH TYR A 65 -5.661 18.734 -1.590 1.00 0.00 H new ATOM 1146 N LYS A 66 -4.979 10.814 -2.833 1.00 0.00 N ATOM 1147 CA LYS A 66 -5.160 10.514 -4.279 1.00 0.00 C ATOM 1148 C LYS A 66 -6.362 9.588 -4.476 1.00 0.00 C ATOM 1149 O LYS A 66 -7.162 9.785 -5.370 1.00 0.00 O ATOM 1150 CB LYS A 66 -3.900 9.842 -4.825 1.00 0.00 C ATOM 1151 CG LYS A 66 -2.766 10.866 -4.895 1.00 0.00 C ATOM 1152 CD LYS A 66 -1.459 10.212 -4.444 1.00 0.00 C ATOM 1153 CE LYS A 66 -1.070 9.109 -5.431 1.00 0.00 C ATOM 1154 NZ LYS A 66 0.270 9.412 -6.009 1.00 0.00 N ATOM 0 H LYS A 66 -4.246 10.281 -2.364 1.00 0.00 H new ATOM 0 HA LYS A 66 -5.337 11.446 -4.816 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -3.613 9.008 -4.184 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -4.094 9.430 -5.815 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -2.664 11.243 -5.913 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -2.995 11.722 -4.260 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -0.667 10.959 -4.387 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.576 9.795 -3.444 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -1.050 8.144 -4.925 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.813 9.038 -6.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 0.536 8.663 -6.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 0.236 10.325 -6.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 0.975 9.459 -5.246 1.00 0.00 H new ATOM 1168 N THR A 67 -6.508 8.580 -3.656 1.00 0.00 N ATOM 1169 CA THR A 67 -7.673 7.667 -3.824 1.00 0.00 C ATOM 1170 C THR A 67 -8.916 8.514 -4.092 1.00 0.00 C ATOM 1171 O THR A 67 -9.939 8.023 -4.526 1.00 0.00 O ATOM 1172 CB THR A 67 -7.874 6.846 -2.548 1.00 0.00 C ATOM 1173 OG1 THR A 67 -7.379 7.575 -1.434 1.00 0.00 O ATOM 1174 CG2 THR A 67 -7.124 5.518 -2.666 1.00 0.00 C ATOM 0 H THR A 67 -5.878 8.352 -2.887 1.00 0.00 H new ATOM 0 HA THR A 67 -7.497 6.986 -4.657 1.00 0.00 H new ATOM 0 HB THR A 67 -8.937 6.647 -2.409 1.00 0.00 H new ATOM 0 HG1 THR A 67 -7.708 8.497 -1.474 1.00 0.00 H new ATOM 0 HG21 THR A 67 -7.269 4.936 -1.756 1.00 0.00 H new ATOM 0 HG22 THR A 67 -7.507 4.958 -3.519 1.00 0.00 H new ATOM 0 HG23 THR A 67 -6.061 5.712 -2.807 1.00 0.00 H new