USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=13 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 63 HIS : no HE2:sc= -14.1! C(o=-16!,f=-26!) USER MOD Set 1.2: A 67 THR OG1 : rot -1:sc= -2.15! USER MOD Single : A 20 THR OG1 : rot -176:sc= -3.02 USER MOD Single : A 21 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0297) USER MOD Single : A 23 GLN : amide:sc= -1.56 K(o=-1.6,f=-5.7!) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.059 USER MOD Single : A 25 TYR OH : rot -93:sc= 0.149 USER MOD Single : A 33 GLN : amide:sc= -3.03! K(o=-3!,f=-1.5) USER MOD Single : A 34 GLN : amide:sc= -4.69! C(o=-4.7!,f=-8.3!) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.0387 USER MOD Single : A 38 SER OG : rot 180:sc= -0.47 USER MOD Single : A 44 HIS : no HD1:sc= -0.0904 X(o=-0.09,f=0) USER MOD Single : A 46 THR OG1 : rot 1:sc= -7.92! USER MOD Single : A 47 SER OG : rot 79:sc= 0.538 USER MOD Single : A 52 THR OG1 : rot 180:sc= -1.27 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -1.89! K(o=-1.9!,f=-0.33) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 62 ASN : amide:sc= -0.0878 X(o=-0.088,f=-0.011) 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 ----------------------------------------------------------------- ATOM 305 N PHE A 19 7.115 -3.106 -3.063 1.00 0.00 N ATOM 306 CA PHE A 19 5.642 -3.277 -3.245 1.00 0.00 C ATOM 307 C PHE A 19 5.368 -4.336 -4.313 1.00 0.00 C ATOM 308 O PHE A 19 5.965 -4.340 -5.373 1.00 0.00 O ATOM 309 CB PHE A 19 5.016 -1.951 -3.682 1.00 0.00 C ATOM 310 CG PHE A 19 4.690 -1.121 -2.465 1.00 0.00 C ATOM 311 CD1 PHE A 19 5.655 -0.264 -1.924 1.00 0.00 C ATOM 312 CD2 PHE A 19 3.420 -1.207 -1.877 1.00 0.00 C ATOM 313 CE1 PHE A 19 5.354 0.506 -0.794 1.00 0.00 C ATOM 314 CE2 PHE A 19 3.120 -0.438 -0.747 1.00 0.00 C ATOM 315 CZ PHE A 19 4.087 0.420 -0.205 1.00 0.00 C ATOM 0 HA PHE A 19 5.205 -3.594 -2.298 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.704 -1.409 -4.331 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.111 -2.137 -4.261 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.632 -0.197 -2.378 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.674 -1.866 -2.296 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.100 1.167 -0.377 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.143 -0.506 -0.292 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.855 1.014 0.666 1.00 0.00 H new ATOM 325 N THR A 20 4.457 -5.223 -4.040 1.00 0.00 N ATOM 326 CA THR A 20 4.112 -6.284 -5.026 1.00 0.00 C ATOM 327 C THR A 20 2.795 -5.889 -5.724 1.00 0.00 C ATOM 328 O THR A 20 1.822 -5.614 -5.050 1.00 0.00 O ATOM 329 CB THR A 20 3.905 -7.605 -4.281 1.00 0.00 C ATOM 330 OG1 THR A 20 2.754 -7.504 -3.455 1.00 0.00 O ATOM 331 CG2 THR A 20 5.132 -7.905 -3.419 1.00 0.00 C ATOM 0 H THR A 20 3.930 -5.260 -3.167 1.00 0.00 H new ATOM 0 HA THR A 20 4.910 -6.395 -5.760 1.00 0.00 H new ATOM 0 HB THR A 20 3.766 -8.412 -5.001 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.655 -8.326 -2.930 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.983 -8.846 -2.889 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.014 -7.982 -4.055 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.275 -7.101 -2.697 1.00 0.00 H new ATOM 339 N LYS A 21 2.705 -5.858 -7.046 1.00 0.00 N ATOM 340 CA LYS A 21 1.398 -5.488 -7.647 1.00 0.00 C ATOM 341 C LYS A 21 0.329 -6.267 -6.895 1.00 0.00 C ATOM 342 O LYS A 21 -0.846 -5.969 -6.955 1.00 0.00 O ATOM 343 CB LYS A 21 1.377 -5.859 -9.131 1.00 0.00 C ATOM 344 CG LYS A 21 1.211 -4.590 -9.969 1.00 0.00 C ATOM 345 CD LYS A 21 1.676 -4.858 -11.401 1.00 0.00 C ATOM 346 CE LYS A 21 1.108 -3.786 -12.331 1.00 0.00 C ATOM 347 NZ LYS A 21 1.753 -2.476 -12.031 1.00 0.00 N ATOM 0 H LYS A 21 3.458 -6.067 -7.701 1.00 0.00 H new ATOM 0 HA LYS A 21 1.223 -4.415 -7.571 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.301 -6.369 -9.403 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.559 -6.551 -9.333 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.168 -4.275 -9.967 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.791 -3.776 -9.534 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.765 -4.855 -11.448 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.346 -5.846 -11.723 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.285 -4.061 -13.371 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.029 -3.711 -12.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.470 -1.778 -12.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.453 -2.148 -11.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.787 -2.587 -12.045 1.00 0.00 H new ATOM 361 N ALA A 22 0.762 -7.256 -6.164 1.00 0.00 N ATOM 362 CA ALA A 22 -0.163 -8.085 -5.351 1.00 0.00 C ATOM 363 C ALA A 22 -0.518 -7.299 -4.090 1.00 0.00 C ATOM 364 O ALA A 22 -1.642 -6.893 -3.887 1.00 0.00 O ATOM 365 CB ALA A 22 0.569 -9.368 -4.965 1.00 0.00 C ATOM 0 H ALA A 22 1.743 -7.528 -6.097 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.070 -8.327 -5.904 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.090 -9.997 -4.366 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.862 -9.905 -5.867 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.459 -9.119 -4.386 1.00 0.00 H new ATOM 371 N GLN A 23 0.445 -7.051 -3.252 1.00 0.00 N ATOM 372 CA GLN A 23 0.163 -6.253 -2.034 1.00 0.00 C ATOM 373 C GLN A 23 -0.707 -5.088 -2.448 1.00 0.00 C ATOM 374 O GLN A 23 -1.916 -5.097 -2.318 1.00 0.00 O ATOM 375 CB GLN A 23 1.473 -5.690 -1.495 1.00 0.00 C ATOM 376 CG GLN A 23 2.269 -6.800 -0.805 1.00 0.00 C ATOM 377 CD GLN A 23 3.750 -6.418 -0.764 1.00 0.00 C ATOM 378 OE1 GLN A 23 4.112 -5.305 -1.090 1.00 0.00 O ATOM 379 NE2 GLN A 23 4.627 -7.301 -0.374 1.00 0.00 N ATOM 0 H GLN A 23 1.410 -7.365 -3.357 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.322 -6.868 -1.276 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.058 -5.263 -2.309 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.270 -4.883 -0.790 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.895 -6.955 0.207 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.140 -7.741 -1.340 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.323 -8.235 -0.100 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.617 -7.057 -0.343 1.00 0.00 H new ATOM 388 N THR A 24 -0.074 -4.091 -2.974 1.00 0.00 N ATOM 389 CA THR A 24 -0.791 -2.896 -3.449 1.00 0.00 C ATOM 390 C THR A 24 -2.176 -3.285 -3.965 1.00 0.00 C ATOM 391 O THR A 24 -3.123 -2.544 -3.811 1.00 0.00 O ATOM 392 CB THR A 24 0.025 -2.295 -4.580 1.00 0.00 C ATOM 393 OG1 THR A 24 1.175 -1.654 -4.045 1.00 0.00 O ATOM 394 CG2 THR A 24 -0.814 -1.280 -5.354 1.00 0.00 C ATOM 0 H THR A 24 0.938 -4.056 -3.097 1.00 0.00 H new ATOM 0 HA THR A 24 -0.917 -2.180 -2.637 1.00 0.00 H new ATOM 0 HB THR A 24 0.332 -3.091 -5.259 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.703 -1.267 -4.774 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.218 -0.856 -6.162 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.691 -1.775 -5.771 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.133 -0.483 -4.682 1.00 0.00 H new ATOM 402 N TYR A 25 -2.313 -4.434 -4.581 1.00 0.00 N ATOM 403 CA TYR A 25 -3.646 -4.824 -5.096 1.00 0.00 C ATOM 404 C TYR A 25 -4.593 -5.027 -3.903 1.00 0.00 C ATOM 405 O TYR A 25 -5.337 -4.135 -3.553 1.00 0.00 O ATOM 406 CB TYR A 25 -3.508 -6.091 -5.948 1.00 0.00 C ATOM 407 CG TYR A 25 -4.543 -7.046 -5.663 1.00 0.00 C ATOM 408 CD1 TYR A 25 -5.838 -6.748 -5.991 1.00 0.00 C ATOM 409 CD2 TYR A 25 -4.186 -8.259 -5.147 1.00 0.00 C ATOM 410 CE1 TYR A 25 -6.813 -7.682 -5.783 1.00 0.00 C ATOM 411 CE2 TYR A 25 -5.144 -9.209 -4.940 1.00 0.00 C ATOM 412 CZ TYR A 25 -6.480 -8.935 -5.254 1.00 0.00 C ATOM 413 OH TYR A 25 -7.457 -9.889 -5.048 1.00 0.00 O ATOM 0 H TYR A 25 -1.564 -5.107 -4.744 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.065 -4.045 -5.733 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.542 -5.823 -7.004 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.534 -6.546 -5.766 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.087 -5.784 -6.410 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.154 -8.465 -4.905 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.840 -7.454 -6.026 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.871 -10.172 -4.534 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.789 -9.824 -4.128 1.00 0.00 H new ATOM 423 N GLU A 26 -4.559 -6.160 -3.244 1.00 0.00 N ATOM 424 CA GLU A 26 -5.458 -6.322 -2.058 1.00 0.00 C ATOM 425 C GLU A 26 -5.390 -5.033 -1.264 1.00 0.00 C ATOM 426 O GLU A 26 -6.386 -4.451 -0.883 1.00 0.00 O ATOM 427 CB GLU A 26 -4.950 -7.419 -1.123 1.00 0.00 C ATOM 428 CG GLU A 26 -4.568 -8.669 -1.907 1.00 0.00 C ATOM 429 CD GLU A 26 -5.839 -9.387 -2.364 1.00 0.00 C ATOM 430 OE1 GLU A 26 -6.859 -8.729 -2.479 1.00 0.00 O ATOM 431 OE2 GLU A 26 -5.770 -10.584 -2.592 1.00 0.00 O ATOM 0 H GLU A 26 -3.966 -6.959 -3.467 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.460 -6.569 -2.410 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.086 -7.056 -0.566 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.720 -7.665 -0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.959 -8.399 -2.770 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.965 -9.332 -1.286 1.00 0.00 H new ATOM 438 N LEU A 27 -4.190 -4.601 -1.005 1.00 0.00 N ATOM 439 CA LEU A 27 -3.978 -3.374 -0.231 1.00 0.00 C ATOM 440 C LEU A 27 -4.773 -2.233 -0.866 1.00 0.00 C ATOM 441 O LEU A 27 -5.186 -1.304 -0.202 1.00 0.00 O ATOM 442 CB LEU A 27 -2.486 -3.102 -0.240 1.00 0.00 C ATOM 443 CG LEU A 27 -2.192 -1.696 0.283 1.00 0.00 C ATOM 444 CD1 LEU A 27 -2.435 -1.641 1.793 1.00 0.00 C ATOM 445 CD2 LEU A 27 -0.732 -1.361 -0.020 1.00 0.00 C ATOM 0 H LEU A 27 -3.335 -5.066 -1.309 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.324 -3.470 0.798 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.973 -3.840 0.377 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.098 -3.208 -1.253 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.849 -0.974 -0.202 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.224 -0.636 2.159 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.474 -1.893 2.004 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.780 -2.355 2.293 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.505 -0.360 0.347 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.083 -2.084 0.473 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.566 -1.399 -1.097 1.00 0.00 H new ATOM 457 N GLU A 28 -5.018 -2.312 -2.146 1.00 0.00 N ATOM 458 CA GLU A 28 -5.817 -1.250 -2.818 1.00 0.00 C ATOM 459 C GLU A 28 -7.292 -1.607 -2.671 1.00 0.00 C ATOM 460 O GLU A 28 -8.162 -0.758 -2.665 1.00 0.00 O ATOM 461 CB GLU A 28 -5.463 -1.197 -4.304 1.00 0.00 C ATOM 462 CG GLU A 28 -4.387 -0.135 -4.536 1.00 0.00 C ATOM 463 CD GLU A 28 -5.052 1.221 -4.778 1.00 0.00 C ATOM 464 OE1 GLU A 28 -6.269 1.256 -4.857 1.00 0.00 O ATOM 465 OE2 GLU A 28 -4.334 2.202 -4.876 1.00 0.00 O ATOM 0 H GLU A 28 -4.699 -3.066 -2.754 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.605 -0.281 -2.367 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.105 -2.171 -4.638 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.351 -0.964 -4.892 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.725 -0.078 -3.672 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.771 -0.408 -5.393 1.00 0.00 H new ATOM 472 N ARG A 29 -7.567 -2.875 -2.556 1.00 0.00 N ATOM 473 CA ARG A 29 -8.971 -3.340 -2.410 1.00 0.00 C ATOM 474 C ARG A 29 -9.527 -2.897 -1.053 1.00 0.00 C ATOM 475 O ARG A 29 -10.602 -2.338 -0.970 1.00 0.00 O ATOM 476 CB ARG A 29 -8.995 -4.870 -2.504 1.00 0.00 C ATOM 477 CG ARG A 29 -8.846 -5.302 -3.967 1.00 0.00 C ATOM 478 CD ARG A 29 -9.809 -6.455 -4.268 1.00 0.00 C ATOM 479 NE ARG A 29 -9.918 -6.641 -5.742 1.00 0.00 N ATOM 480 CZ ARG A 29 -10.424 -7.744 -6.226 1.00 0.00 C ATOM 481 NH1 ARG A 29 -10.826 -8.685 -5.418 1.00 0.00 N ATOM 482 NH2 ARG A 29 -10.526 -7.904 -7.517 1.00 0.00 N ATOM 0 H ARG A 29 -6.868 -3.618 -2.557 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.587 -2.909 -3.200 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.188 -5.293 -1.906 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.929 -5.254 -2.095 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.054 -4.460 -4.627 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.820 -5.613 -4.161 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.452 -7.373 -3.801 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.791 -6.243 -3.844 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.597 -5.907 -6.374 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.745 -8.560 -4.409 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.221 -9.546 -5.795 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.211 -7.168 -8.149 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.921 -8.765 -7.895 1.00 0.00 H new ATOM 496 N ARG A 30 -8.810 -3.140 0.013 1.00 0.00 N ATOM 497 CA ARG A 30 -9.321 -2.722 1.351 1.00 0.00 C ATOM 498 C ARG A 30 -9.976 -1.346 1.208 1.00 0.00 C ATOM 499 O ARG A 30 -11.093 -1.127 1.630 1.00 0.00 O ATOM 500 CB ARG A 30 -8.147 -2.620 2.355 1.00 0.00 C ATOM 501 CG ARG A 30 -8.228 -3.651 3.511 1.00 0.00 C ATOM 502 CD ARG A 30 -9.660 -3.808 4.053 1.00 0.00 C ATOM 503 NE ARG A 30 -10.174 -5.210 3.864 1.00 0.00 N ATOM 504 CZ ARG A 30 -9.933 -5.914 2.778 1.00 0.00 C ATOM 505 NH1 ARG A 30 -9.218 -5.439 1.796 1.00 0.00 N ATOM 506 NH2 ARG A 30 -10.417 -7.122 2.685 1.00 0.00 N ATOM 0 H ARG A 30 -7.902 -3.605 0.016 1.00 0.00 H new ATOM 0 HA ARG A 30 -10.041 -3.454 1.716 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.208 -2.760 1.819 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.126 -1.615 2.776 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.867 -4.617 3.159 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.568 -3.339 4.320 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.678 -3.553 5.113 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.321 -3.106 3.545 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.731 -5.631 4.607 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.829 -4.498 1.857 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.048 -6.008 0.967 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.973 -7.509 3.447 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.239 -7.680 1.850 1.00 0.00 H new ATOM 520 N PHE A 31 -9.277 -0.417 0.613 1.00 0.00 N ATOM 521 CA PHE A 31 -9.838 0.951 0.431 1.00 0.00 C ATOM 522 C PHE A 31 -11.280 0.858 -0.073 1.00 0.00 C ATOM 523 O PHE A 31 -12.108 1.694 0.229 1.00 0.00 O ATOM 524 CB PHE A 31 -8.982 1.709 -0.591 1.00 0.00 C ATOM 525 CG PHE A 31 -9.529 3.103 -0.788 1.00 0.00 C ATOM 526 CD1 PHE A 31 -9.673 3.963 0.308 1.00 0.00 C ATOM 527 CD2 PHE A 31 -9.885 3.540 -2.070 1.00 0.00 C ATOM 528 CE1 PHE A 31 -10.174 5.257 0.122 1.00 0.00 C ATOM 529 CE2 PHE A 31 -10.385 4.834 -2.256 1.00 0.00 C ATOM 530 CZ PHE A 31 -10.530 5.693 -1.160 1.00 0.00 C ATOM 0 H PHE A 31 -8.336 -0.549 0.243 1.00 0.00 H new ATOM 0 HA PHE A 31 -9.830 1.480 1.384 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -7.949 1.760 -0.247 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -8.975 1.174 -1.541 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -9.397 3.628 1.297 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -9.774 2.878 -2.916 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -10.286 5.919 0.968 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -10.659 5.170 -3.245 1.00 0.00 H new ATOM 0 HZ PHE A 31 -10.916 6.691 -1.303 1.00 0.00 H new ATOM 540 N ARG A 32 -11.589 -0.152 -0.841 1.00 0.00 N ATOM 541 CA ARG A 32 -12.977 -0.295 -1.365 1.00 0.00 C ATOM 542 C ARG A 32 -13.840 -1.055 -0.353 1.00 0.00 C ATOM 543 O ARG A 32 -14.985 -0.719 -0.123 1.00 0.00 O ATOM 544 CB ARG A 32 -12.945 -1.066 -2.686 1.00 0.00 C ATOM 545 CG ARG A 32 -12.236 -0.230 -3.752 1.00 0.00 C ATOM 546 CD ARG A 32 -12.756 -0.622 -5.136 1.00 0.00 C ATOM 547 NE ARG A 32 -11.806 -0.149 -6.180 1.00 0.00 N ATOM 548 CZ ARG A 32 -11.883 -0.620 -7.395 1.00 0.00 C ATOM 549 NH1 ARG A 32 -12.797 -1.502 -7.697 1.00 0.00 N ATOM 550 NH2 ARG A 32 -11.047 -0.207 -8.309 1.00 0.00 N ATOM 0 H ARG A 32 -10.940 -0.884 -1.128 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.403 0.695 -1.528 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.428 -2.016 -2.552 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.960 -1.298 -3.008 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.411 0.831 -3.573 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.159 -0.389 -3.698 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.872 -1.704 -5.199 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.741 -0.186 -5.302 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.095 0.543 -5.946 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.451 -1.823 -6.983 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.857 -1.870 -8.647 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.334 0.483 -8.073 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.107 -0.575 -9.258 1.00 0.00 H new ATOM 564 N GLN A 33 -13.305 -2.085 0.244 1.00 0.00 N ATOM 565 CA GLN A 33 -14.100 -2.874 1.229 1.00 0.00 C ATOM 566 C GLN A 33 -14.217 -2.102 2.546 1.00 0.00 C ATOM 567 O GLN A 33 -15.276 -2.024 3.135 1.00 0.00 O ATOM 568 CB GLN A 33 -13.409 -4.216 1.485 1.00 0.00 C ATOM 569 CG GLN A 33 -13.797 -5.217 0.392 1.00 0.00 C ATOM 570 CD GLN A 33 -13.555 -6.641 0.897 1.00 0.00 C ATOM 571 OE1 GLN A 33 -14.488 -7.347 1.225 1.00 0.00 O ATOM 572 NE2 GLN A 33 -12.334 -7.094 0.975 1.00 0.00 N ATOM 0 H GLN A 33 -12.352 -2.415 0.093 1.00 0.00 H new ATOM 0 HA GLN A 33 -15.098 -3.046 0.826 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.327 -4.081 1.500 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.696 -4.602 2.463 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -14.845 -5.089 0.121 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.211 -5.034 -0.509 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -11.551 -6.501 0.699 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -12.162 -8.041 1.311 1.00 0.00 H new ATOM 581 N GLN A 34 -13.140 -1.537 3.021 1.00 0.00 N ATOM 582 CA GLN A 34 -13.208 -0.782 4.304 1.00 0.00 C ATOM 583 C GLN A 34 -12.642 0.620 4.109 1.00 0.00 C ATOM 584 O GLN A 34 -11.454 0.807 3.937 1.00 0.00 O ATOM 585 CB GLN A 34 -12.384 -1.505 5.373 1.00 0.00 C ATOM 586 CG GLN A 34 -12.369 -0.707 6.682 1.00 0.00 C ATOM 587 CD GLN A 34 -13.586 -1.091 7.525 1.00 0.00 C ATOM 588 OE1 GLN A 34 -14.171 -0.258 8.189 1.00 0.00 O ATOM 589 NE2 GLN A 34 -13.996 -2.331 7.528 1.00 0.00 N ATOM 0 H GLN A 34 -12.221 -1.565 2.579 1.00 0.00 H new ATOM 0 HA GLN A 34 -14.249 -0.718 4.621 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -12.801 -2.496 5.551 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.364 -1.648 5.017 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.452 -0.910 7.234 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -12.383 0.362 6.469 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -13.506 -3.031 6.971 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.806 -2.599 8.087 1.00 0.00 H new ATOM 598 N ARG A 35 -13.479 1.609 4.177 1.00 0.00 N ATOM 599 CA ARG A 35 -12.993 2.999 4.046 1.00 0.00 C ATOM 600 C ARG A 35 -12.677 3.495 5.450 1.00 0.00 C ATOM 601 O ARG A 35 -12.265 4.619 5.658 1.00 0.00 O ATOM 602 CB ARG A 35 -14.064 3.856 3.386 1.00 0.00 C ATOM 603 CG ARG A 35 -14.792 4.703 4.423 1.00 0.00 C ATOM 604 CD ARG A 35 -15.992 5.341 3.743 1.00 0.00 C ATOM 605 NE ARG A 35 -16.103 6.782 4.123 1.00 0.00 N ATOM 606 CZ ARG A 35 -15.892 7.172 5.353 1.00 0.00 C ATOM 607 NH1 ARG A 35 -15.635 6.301 6.289 1.00 0.00 N ATOM 608 NH2 ARG A 35 -15.961 8.441 5.650 1.00 0.00 N ATOM 0 H ARG A 35 -14.484 1.512 4.319 1.00 0.00 H new ATOM 0 HA ARG A 35 -12.101 3.055 3.422 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -13.608 4.503 2.636 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -14.777 3.218 2.865 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -15.112 4.087 5.263 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -14.129 5.469 4.824 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -15.895 5.250 2.661 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -16.902 4.813 4.027 1.00 0.00 H new ATOM 0 HE ARG A 35 -16.347 7.472 3.412 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -15.597 5.307 6.064 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -15.472 6.614 7.246 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -16.179 9.124 4.924 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -15.797 8.750 6.608 1.00 0.00 H new ATOM 622 N TYR A 36 -12.882 2.642 6.421 1.00 0.00 N ATOM 623 CA TYR A 36 -12.607 3.034 7.833 1.00 0.00 C ATOM 624 C TYR A 36 -11.462 2.189 8.402 1.00 0.00 C ATOM 625 O TYR A 36 -11.412 1.922 9.586 1.00 0.00 O ATOM 626 CB TYR A 36 -13.861 2.800 8.678 1.00 0.00 C ATOM 627 CG TYR A 36 -15.089 3.029 7.844 1.00 0.00 C ATOM 628 CD1 TYR A 36 -15.406 2.115 6.860 1.00 0.00 C ATOM 629 CD2 TYR A 36 -15.906 4.144 8.066 1.00 0.00 C ATOM 630 CE1 TYR A 36 -16.549 2.291 6.071 1.00 0.00 C ATOM 631 CE2 TYR A 36 -17.051 4.333 7.282 1.00 0.00 C ATOM 632 CZ TYR A 36 -17.374 3.404 6.283 1.00 0.00 C ATOM 633 OH TYR A 36 -18.502 3.587 5.509 1.00 0.00 O ATOM 0 H TYR A 36 -13.228 1.691 6.295 1.00 0.00 H new ATOM 0 HA TYR A 36 -12.327 4.087 7.859 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -13.861 1.783 9.070 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -13.863 3.472 9.536 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -14.768 1.259 6.698 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -15.654 4.855 8.839 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -16.794 1.573 5.303 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -17.684 5.193 7.447 1.00 0.00 H new ATOM 0 HH TYR A 36 -18.961 4.407 5.788 1.00 0.00 H new ATOM 643 N LEU A 37 -10.538 1.764 7.580 1.00 0.00 N ATOM 644 CA LEU A 37 -9.409 0.942 8.104 1.00 0.00 C ATOM 645 C LEU A 37 -8.897 1.562 9.410 1.00 0.00 C ATOM 646 O LEU A 37 -8.750 2.764 9.521 1.00 0.00 O ATOM 647 CB LEU A 37 -8.274 0.915 7.077 1.00 0.00 C ATOM 648 CG LEU A 37 -8.090 -0.503 6.521 1.00 0.00 C ATOM 649 CD1 LEU A 37 -9.316 -0.903 5.741 1.00 0.00 C ATOM 650 CD2 LEU A 37 -6.865 -0.539 5.599 1.00 0.00 C ATOM 0 H LEU A 37 -10.516 1.949 6.577 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.754 -0.075 8.289 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -8.495 1.606 6.263 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -7.347 1.254 7.540 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.943 -1.198 7.348 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -9.184 -1.911 5.347 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -10.187 -0.881 6.396 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.465 -0.207 4.915 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.736 -1.547 5.205 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -7.010 0.158 4.773 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.977 -0.253 6.163 1.00 0.00 H new ATOM 662 N SER A 38 -8.615 0.754 10.395 1.00 0.00 N ATOM 663 CA SER A 38 -8.108 1.287 11.684 1.00 0.00 C ATOM 664 C SER A 38 -7.014 0.361 12.201 1.00 0.00 C ATOM 665 O SER A 38 -6.200 -0.142 11.456 1.00 0.00 O ATOM 666 CB SER A 38 -9.248 1.343 12.702 1.00 0.00 C ATOM 667 OG SER A 38 -9.788 0.039 12.875 1.00 0.00 O ATOM 0 H SER A 38 -8.716 -0.260 10.358 1.00 0.00 H new ATOM 0 HA SER A 38 -7.710 2.291 11.537 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.882 1.727 13.654 1.00 0.00 H new ATOM 0 HB3 SER A 38 -10.024 2.028 12.359 1.00 0.00 H new ATOM 0 HG SER A 38 -10.518 0.071 13.528 1.00 0.00 H new ATOM 673 N ALA A 39 -7.001 0.124 13.472 1.00 0.00 N ATOM 674 CA ALA A 39 -5.973 -0.778 14.055 1.00 0.00 C ATOM 675 C ALA A 39 -6.449 -2.230 13.935 1.00 0.00 C ATOM 676 O ALA A 39 -5.649 -3.138 13.833 1.00 0.00 O ATOM 677 CB ALA A 39 -5.767 -0.420 15.527 1.00 0.00 C ATOM 0 H ALA A 39 -7.662 0.517 14.142 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.030 -0.662 13.520 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -5.014 -1.079 15.960 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -5.433 0.615 15.607 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.707 -0.540 16.066 1.00 0.00 H new ATOM 683 N PRO A 40 -7.746 -2.397 13.946 1.00 0.00 N ATOM 684 CA PRO A 40 -8.288 -3.761 13.827 1.00 0.00 C ATOM 685 C PRO A 40 -8.599 -4.142 12.378 1.00 0.00 C ATOM 686 O PRO A 40 -8.657 -5.307 12.038 1.00 0.00 O ATOM 687 CB PRO A 40 -9.537 -3.811 14.668 1.00 0.00 C ATOM 688 CG PRO A 40 -9.672 -2.437 15.270 1.00 0.00 C ATOM 689 CD PRO A 40 -8.386 -1.671 15.040 1.00 0.00 C ATOM 0 HA PRO A 40 -7.546 -4.481 14.171 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.408 -4.061 14.062 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.458 -4.573 15.443 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.511 -1.908 14.818 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -9.880 -2.512 16.337 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.580 -0.632 14.773 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.761 -1.659 15.933 1.00 0.00 H new ATOM 697 N GLU A 41 -8.793 -3.179 11.518 1.00 0.00 N ATOM 698 CA GLU A 41 -9.093 -3.509 10.097 1.00 0.00 C ATOM 699 C GLU A 41 -7.788 -3.665 9.351 1.00 0.00 C ATOM 700 O GLU A 41 -7.489 -4.701 8.791 1.00 0.00 O ATOM 701 CB GLU A 41 -9.871 -2.376 9.444 1.00 0.00 C ATOM 702 CG GLU A 41 -11.346 -2.732 9.376 1.00 0.00 C ATOM 703 CD GLU A 41 -11.802 -3.303 10.720 1.00 0.00 C ATOM 704 OE1 GLU A 41 -11.534 -2.674 11.730 1.00 0.00 O ATOM 705 OE2 GLU A 41 -12.414 -4.359 10.715 1.00 0.00 O ATOM 0 H GLU A 41 -8.757 -2.183 11.737 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.681 -4.426 10.064 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.736 -1.456 10.013 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.486 -2.190 8.441 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.932 -1.847 9.128 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.518 -3.460 8.584 1.00 0.00 H new ATOM 712 N ARG A 42 -7.005 -2.628 9.352 1.00 0.00 N ATOM 713 CA ARG A 42 -5.708 -2.689 8.661 1.00 0.00 C ATOM 714 C ARG A 42 -5.142 -4.070 8.934 1.00 0.00 C ATOM 715 O ARG A 42 -4.412 -4.642 8.152 1.00 0.00 O ATOM 716 CB ARG A 42 -4.765 -1.659 9.254 1.00 0.00 C ATOM 717 CG ARG A 42 -5.208 -0.223 8.975 1.00 0.00 C ATOM 718 CD ARG A 42 -4.513 0.304 7.740 1.00 0.00 C ATOM 719 NE ARG A 42 -5.206 1.549 7.294 1.00 0.00 N ATOM 720 CZ ARG A 42 -4.784 2.208 6.256 1.00 0.00 C ATOM 721 NH1 ARG A 42 -3.784 1.749 5.559 1.00 0.00 N ATOM 722 NH2 ARG A 42 -5.365 3.324 5.911 1.00 0.00 N ATOM 0 H ARG A 42 -7.215 -1.739 9.806 1.00 0.00 H new ATOM 0 HA ARG A 42 -5.824 -2.494 7.595 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.698 -1.811 10.331 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.765 -1.812 8.848 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -6.289 -0.188 8.837 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.975 0.410 9.831 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.465 0.512 7.956 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.533 -0.444 6.947 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.019 1.886 7.809 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -3.334 0.874 5.828 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -3.451 2.264 4.744 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.151 3.680 6.456 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.034 3.841 5.096 1.00 0.00 H new ATOM 736 N GLU A 43 -5.502 -4.603 10.061 1.00 0.00 N ATOM 737 CA GLU A 43 -5.041 -5.949 10.456 1.00 0.00 C ATOM 738 C GLU A 43 -5.668 -6.978 9.506 1.00 0.00 C ATOM 739 O GLU A 43 -4.990 -7.805 8.934 1.00 0.00 O ATOM 740 CB GLU A 43 -5.516 -6.200 11.881 1.00 0.00 C ATOM 741 CG GLU A 43 -4.325 -6.131 12.834 1.00 0.00 C ATOM 742 CD GLU A 43 -3.519 -7.430 12.744 1.00 0.00 C ATOM 743 OE1 GLU A 43 -3.837 -8.352 13.476 1.00 0.00 O ATOM 744 OE2 GLU A 43 -2.598 -7.479 11.945 1.00 0.00 O ATOM 0 H GLU A 43 -6.112 -4.148 10.740 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.955 -6.029 10.404 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.264 -5.459 12.162 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.994 -7.177 11.950 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.692 -5.280 12.580 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.672 -5.977 13.856 1.00 0.00 H new ATOM 751 N HIS A 44 -6.964 -6.926 9.307 1.00 0.00 N ATOM 752 CA HIS A 44 -7.583 -7.899 8.364 1.00 0.00 C ATOM 753 C HIS A 44 -6.636 -8.021 7.181 1.00 0.00 C ATOM 754 O HIS A 44 -6.167 -9.091 6.850 1.00 0.00 O ATOM 755 CB HIS A 44 -8.947 -7.391 7.891 1.00 0.00 C ATOM 756 CG HIS A 44 -9.727 -8.530 7.293 1.00 0.00 C ATOM 757 ND1 HIS A 44 -10.202 -8.499 5.991 1.00 0.00 N ATOM 758 CD2 HIS A 44 -10.124 -9.741 7.806 1.00 0.00 C ATOM 759 CE1 HIS A 44 -10.853 -9.656 5.768 1.00 0.00 C ATOM 760 NE2 HIS A 44 -10.834 -10.449 6.841 1.00 0.00 N ATOM 0 H HIS A 44 -7.604 -6.266 9.748 1.00 0.00 H new ATOM 0 HA HIS A 44 -7.740 -8.863 8.848 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -9.496 -6.960 8.728 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -8.816 -6.599 7.154 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.917 -10.091 8.807 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.332 -9.911 4.834 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -11.251 -11.375 6.934 1.00 0.00 H new ATOM 768 N LEU A 45 -6.309 -6.915 6.571 1.00 0.00 N ATOM 769 CA LEU A 45 -5.360 -6.932 5.464 1.00 0.00 C ATOM 770 C LEU A 45 -4.061 -7.578 5.918 1.00 0.00 C ATOM 771 O LEU A 45 -3.602 -8.543 5.355 1.00 0.00 O ATOM 772 CB LEU A 45 -5.083 -5.492 5.144 1.00 0.00 C ATOM 773 CG LEU A 45 -3.947 -5.425 4.145 1.00 0.00 C ATOM 774 CD1 LEU A 45 -4.478 -4.797 2.873 1.00 0.00 C ATOM 775 CD2 LEU A 45 -2.777 -4.608 4.713 1.00 0.00 C ATOM 0 H LEU A 45 -6.675 -5.993 6.810 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.753 -7.484 4.610 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.975 -5.018 4.734 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.821 -4.947 6.051 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.571 -6.426 3.934 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.678 -4.737 2.135 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.291 -5.407 2.478 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.848 -3.795 3.089 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.970 -4.571 3.981 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.114 -3.595 4.934 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.416 -5.078 5.628 1.00 0.00 H new ATOM 787 N THR A 46 -3.454 -7.025 6.921 1.00 0.00 N ATOM 788 CA THR A 46 -2.175 -7.585 7.410 1.00 0.00 C ATOM 789 C THR A 46 -2.259 -9.107 7.355 1.00 0.00 C ATOM 790 O THR A 46 -1.272 -9.805 7.316 1.00 0.00 O ATOM 791 CB THR A 46 -1.959 -7.090 8.824 1.00 0.00 C ATOM 792 OG1 THR A 46 -3.062 -7.432 9.623 1.00 0.00 O ATOM 793 CG2 THR A 46 -1.737 -5.585 8.774 1.00 0.00 C ATOM 0 H THR A 46 -3.791 -6.205 7.426 1.00 0.00 H new ATOM 0 HA THR A 46 -1.333 -7.268 6.795 1.00 0.00 H new ATOM 0 HB THR A 46 -1.082 -7.559 9.270 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.714 -7.927 9.085 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.579 -5.207 9.784 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.861 -5.367 8.164 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.612 -5.102 8.339 1.00 0.00 H new ATOM 801 N SER A 47 -3.442 -9.622 7.305 1.00 0.00 N ATOM 802 CA SER A 47 -3.603 -11.093 7.187 1.00 0.00 C ATOM 803 C SER A 47 -3.391 -11.454 5.710 1.00 0.00 C ATOM 804 O SER A 47 -2.775 -12.448 5.380 1.00 0.00 O ATOM 805 CB SER A 47 -5.005 -11.499 7.637 1.00 0.00 C ATOM 806 OG SER A 47 -5.335 -10.799 8.829 1.00 0.00 O ATOM 0 H SER A 47 -4.312 -9.090 7.341 1.00 0.00 H new ATOM 0 HA SER A 47 -2.884 -11.618 7.817 1.00 0.00 H new ATOM 0 HB2 SER A 47 -5.730 -11.273 6.856 1.00 0.00 H new ATOM 0 HB3 SER A 47 -5.047 -12.574 7.809 1.00 0.00 H new ATOM 0 HG SER A 47 -5.613 -9.886 8.606 1.00 0.00 H new ATOM 812 N LEU A 48 -3.890 -10.627 4.823 1.00 0.00 N ATOM 813 CA LEU A 48 -3.729 -10.858 3.368 1.00 0.00 C ATOM 814 C LEU A 48 -2.285 -10.672 2.925 1.00 0.00 C ATOM 815 O LEU A 48 -1.511 -11.603 2.820 1.00 0.00 O ATOM 816 CB LEU A 48 -4.515 -9.797 2.639 1.00 0.00 C ATOM 817 CG LEU A 48 -5.902 -10.288 2.355 1.00 0.00 C ATOM 818 CD1 LEU A 48 -5.847 -11.508 1.431 1.00 0.00 C ATOM 819 CD2 LEU A 48 -6.608 -10.651 3.661 1.00 0.00 C ATOM 0 H LEU A 48 -4.413 -9.784 5.061 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.059 -11.874 3.153 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.558 -8.888 3.240 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.014 -9.539 1.706 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.463 -9.495 1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.859 -11.858 1.230 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.365 -11.232 0.493 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.277 -12.303 1.912 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.615 -11.007 3.444 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.049 -11.435 4.171 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.664 -9.770 4.301 1.00 0.00 H new ATOM 831 N ILE A 49 -1.961 -9.447 2.595 1.00 0.00 N ATOM 832 CA ILE A 49 -0.606 -9.139 2.070 1.00 0.00 C ATOM 833 C ILE A 49 0.334 -8.661 3.186 1.00 0.00 C ATOM 834 O ILE A 49 1.294 -7.949 2.961 1.00 0.00 O ATOM 835 CB ILE A 49 -0.761 -8.128 0.923 1.00 0.00 C ATOM 836 CG1 ILE A 49 -0.702 -6.677 1.395 1.00 0.00 C ATOM 837 CG2 ILE A 49 -2.136 -8.334 0.289 1.00 0.00 C ATOM 838 CD1 ILE A 49 -1.677 -6.486 2.531 1.00 0.00 C ATOM 0 H ILE A 49 -2.586 -8.644 2.669 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.133 -10.038 1.676 1.00 0.00 H new ATOM 0 HB ILE A 49 0.062 -8.299 0.229 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.308 -6.429 1.721 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.946 -6.004 0.573 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.269 -7.626 -0.529 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.211 -9.351 -0.095 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.910 -8.172 1.039 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.640 -5.452 2.873 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.685 -6.719 2.188 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.411 -7.150 3.354 1.00 0.00 H new ATOM 850 N ARG A 50 0.090 -9.134 4.378 1.00 0.00 N ATOM 851 CA ARG A 50 0.972 -8.833 5.550 1.00 0.00 C ATOM 852 C ARG A 50 1.390 -7.369 5.652 1.00 0.00 C ATOM 853 O ARG A 50 2.130 -7.014 6.548 1.00 0.00 O ATOM 854 CB ARG A 50 2.216 -9.711 5.446 1.00 0.00 C ATOM 855 CG ARG A 50 1.825 -11.059 4.832 1.00 0.00 C ATOM 856 CD ARG A 50 2.519 -12.189 5.590 1.00 0.00 C ATOM 857 NE ARG A 50 3.981 -12.149 5.309 1.00 0.00 N ATOM 858 CZ ARG A 50 4.807 -12.844 6.044 1.00 0.00 C ATOM 859 NH1 ARG A 50 4.350 -13.596 7.006 1.00 0.00 N ATOM 860 NH2 ARG A 50 6.089 -12.792 5.810 1.00 0.00 N ATOM 0 H ARG A 50 -0.706 -9.734 4.597 1.00 0.00 H new ATOM 0 HA ARG A 50 0.397 -9.044 6.452 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.972 -9.222 4.831 1.00 0.00 H new ATOM 0 HB3 ARG A 50 2.655 -9.860 6.432 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.744 -11.189 4.875 1.00 0.00 H new ATOM 0 HG3 ARG A 50 2.108 -11.086 3.780 1.00 0.00 H new ATOM 0 HD2 ARG A 50 2.340 -12.087 6.660 1.00 0.00 H new ATOM 0 HD3 ARG A 50 2.106 -13.151 5.288 1.00 0.00 H new ATOM 0 HE ARG A 50 4.337 -11.579 4.542 1.00 0.00 H new ATOM 0 HH11 ARG A 50 3.347 -13.642 7.185 1.00 0.00 H new ATOM 0 HH12 ARG A 50 4.996 -14.139 7.580 1.00 0.00 H new ATOM 0 HH21 ARG A 50 6.446 -12.209 5.053 1.00 0.00 H new ATOM 0 HH22 ARG A 50 6.735 -13.335 6.384 1.00 0.00 H new ATOM 874 N LEU A 51 0.941 -6.496 4.804 1.00 0.00 N ATOM 875 CA LEU A 51 1.377 -5.092 4.997 1.00 0.00 C ATOM 876 C LEU A 51 1.104 -4.731 6.459 1.00 0.00 C ATOM 877 O LEU A 51 -0.004 -4.436 6.837 1.00 0.00 O ATOM 878 CB LEU A 51 0.644 -4.151 4.043 1.00 0.00 C ATOM 879 CG LEU A 51 1.470 -4.011 2.765 1.00 0.00 C ATOM 880 CD1 LEU A 51 0.588 -3.478 1.643 1.00 0.00 C ATOM 881 CD2 LEU A 51 2.623 -3.034 3.007 1.00 0.00 C ATOM 0 H LEU A 51 0.318 -6.679 4.018 1.00 0.00 H new ATOM 0 HA LEU A 51 2.439 -4.986 4.773 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.347 -4.543 3.812 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.500 -3.176 4.509 1.00 0.00 H new ATOM 0 HG LEU A 51 1.868 -4.986 2.484 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.178 -3.379 0.732 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.236 -4.170 1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.189 -2.504 1.925 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.212 -2.934 2.096 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.222 -2.060 3.289 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.257 -3.411 3.810 1.00 0.00 H new ATOM 893 N THR A 52 2.109 -4.811 7.295 1.00 0.00 N ATOM 894 CA THR A 52 1.913 -4.528 8.751 1.00 0.00 C ATOM 895 C THR A 52 0.918 -3.380 8.956 1.00 0.00 C ATOM 896 O THR A 52 1.100 -2.310 8.414 1.00 0.00 O ATOM 897 CB THR A 52 3.244 -4.147 9.383 1.00 0.00 C ATOM 898 OG1 THR A 52 3.939 -3.255 8.525 1.00 0.00 O ATOM 899 CG2 THR A 52 4.084 -5.404 9.613 1.00 0.00 C ATOM 0 H THR A 52 3.062 -5.061 7.030 1.00 0.00 H new ATOM 0 HA THR A 52 1.517 -5.428 9.222 1.00 0.00 H new ATOM 0 HB THR A 52 3.063 -3.658 10.340 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.795 -3.009 8.933 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.036 -5.127 10.066 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.549 -6.082 10.278 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.266 -5.900 8.659 1.00 0.00 H new ATOM 907 N PRO A 53 -0.105 -3.655 9.738 1.00 0.00 N ATOM 908 CA PRO A 53 -1.149 -2.636 9.998 1.00 0.00 C ATOM 909 C PRO A 53 -0.675 -1.228 9.650 1.00 0.00 C ATOM 910 O PRO A 53 -1.356 -0.489 8.968 1.00 0.00 O ATOM 911 CB PRO A 53 -1.475 -2.733 11.489 1.00 0.00 C ATOM 912 CG PRO A 53 -0.666 -3.909 12.063 1.00 0.00 C ATOM 913 CD PRO A 53 0.180 -4.493 10.927 1.00 0.00 C ATOM 0 HA PRO A 53 -2.024 -2.823 9.375 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -1.217 -1.805 11.999 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.543 -2.893 11.639 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -0.028 -3.571 12.880 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -1.333 -4.668 12.472 1.00 0.00 H new ATOM 0 HD2 PRO A 53 1.241 -4.469 11.177 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -0.080 -5.535 10.742 1.00 0.00 H new ATOM 921 N THR A 54 0.475 -0.838 10.113 1.00 0.00 N ATOM 922 CA THR A 54 0.952 0.533 9.798 1.00 0.00 C ATOM 923 C THR A 54 1.357 0.613 8.324 1.00 0.00 C ATOM 924 O THR A 54 0.783 1.371 7.569 1.00 0.00 O ATOM 925 CB THR A 54 2.138 0.891 10.695 1.00 0.00 C ATOM 926 OG1 THR A 54 1.678 1.106 12.022 1.00 0.00 O ATOM 927 CG2 THR A 54 2.803 2.162 10.170 1.00 0.00 C ATOM 0 H THR A 54 1.100 -1.401 10.690 1.00 0.00 H new ATOM 0 HA THR A 54 0.148 1.245 9.982 1.00 0.00 H new ATOM 0 HB THR A 54 2.861 0.075 10.691 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.437 1.334 12.598 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.649 2.420 10.807 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.154 1.995 9.152 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.082 2.979 10.176 1.00 0.00 H new ATOM 935 N GLN A 55 2.323 -0.163 7.894 1.00 0.00 N ATOM 936 CA GLN A 55 2.717 -0.106 6.458 1.00 0.00 C ATOM 937 C GLN A 55 1.447 0.060 5.631 1.00 0.00 C ATOM 938 O GLN A 55 1.447 0.655 4.572 1.00 0.00 O ATOM 939 CB GLN A 55 3.433 -1.398 6.056 1.00 0.00 C ATOM 940 CG GLN A 55 4.374 -1.114 4.883 1.00 0.00 C ATOM 941 CD GLN A 55 5.517 -0.211 5.351 1.00 0.00 C ATOM 942 OE1 GLN A 55 6.130 0.476 4.557 1.00 0.00 O ATOM 943 NE2 GLN A 55 5.832 -0.185 6.617 1.00 0.00 N ATOM 0 H GLN A 55 2.847 -0.823 8.469 1.00 0.00 H new ATOM 0 HA GLN A 55 3.397 0.729 6.287 1.00 0.00 H new ATOM 0 HB2 GLN A 55 3.997 -1.793 6.901 1.00 0.00 H new ATOM 0 HB3 GLN A 55 2.704 -2.159 5.776 1.00 0.00 H new ATOM 0 HG2 GLN A 55 4.773 -2.049 4.489 1.00 0.00 H new ATOM 0 HG3 GLN A 55 3.826 -0.634 4.072 1.00 0.00 H new ATOM 0 HE21 GLN A 55 5.317 -0.762 7.283 1.00 0.00 H new ATOM 0 HE22 GLN A 55 6.593 0.412 6.941 1.00 0.00 H new ATOM 952 N VAL A 56 0.353 -0.438 6.138 1.00 0.00 N ATOM 953 CA VAL A 56 -0.941 -0.292 5.425 1.00 0.00 C ATOM 954 C VAL A 56 -1.348 1.182 5.499 1.00 0.00 C ATOM 955 O VAL A 56 -1.690 1.802 4.512 1.00 0.00 O ATOM 956 CB VAL A 56 -2.006 -1.146 6.130 1.00 0.00 C ATOM 957 CG1 VAL A 56 -3.202 -1.384 5.214 1.00 0.00 C ATOM 958 CG2 VAL A 56 -1.421 -2.488 6.556 1.00 0.00 C ATOM 0 H VAL A 56 0.303 -0.943 7.023 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.849 -0.616 4.388 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.338 -0.602 7.014 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -3.943 -1.991 5.734 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -3.645 -0.427 4.938 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.873 -1.904 4.314 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.190 -3.079 7.054 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -1.063 -3.024 5.677 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.591 -2.322 7.242 1.00 0.00 H new ATOM 968 N LYS A 57 -1.298 1.739 6.677 1.00 0.00 N ATOM 969 CA LYS A 57 -1.664 3.173 6.867 1.00 0.00 C ATOM 970 C LYS A 57 -0.676 4.064 6.118 1.00 0.00 C ATOM 971 O LYS A 57 -1.037 5.091 5.580 1.00 0.00 O ATOM 972 CB LYS A 57 -1.621 3.482 8.361 1.00 0.00 C ATOM 973 CG LYS A 57 -2.213 4.866 8.629 1.00 0.00 C ATOM 974 CD LYS A 57 -2.631 4.958 10.098 1.00 0.00 C ATOM 975 CE LYS A 57 -1.585 4.262 10.974 1.00 0.00 C ATOM 976 NZ LYS A 57 -1.741 4.709 12.387 1.00 0.00 N ATOM 0 H LYS A 57 -1.015 1.255 7.529 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.663 3.363 6.475 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -2.180 2.726 8.913 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -0.592 3.443 8.719 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.480 5.639 8.398 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.073 5.038 7.982 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.731 6.002 10.393 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.606 4.492 10.239 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -1.703 3.180 10.909 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.582 4.496 10.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.030 4.236 12.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.608 5.739 12.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -2.693 4.464 12.725 1.00 0.00 H new ATOM 990 N ILE A 58 0.570 3.687 6.081 1.00 0.00 N ATOM 991 CA ILE A 58 1.570 4.524 5.369 1.00 0.00 C ATOM 992 C ILE A 58 1.320 4.484 3.853 1.00 0.00 C ATOM 993 O ILE A 58 1.452 5.484 3.177 1.00 0.00 O ATOM 994 CB ILE A 58 2.978 4.016 5.682 1.00 0.00 C ATOM 995 CG1 ILE A 58 3.055 3.592 7.154 1.00 0.00 C ATOM 996 CG2 ILE A 58 3.993 5.131 5.422 1.00 0.00 C ATOM 997 CD1 ILE A 58 2.418 4.666 8.044 1.00 0.00 C ATOM 0 H ILE A 58 0.937 2.838 6.512 1.00 0.00 H new ATOM 0 HA ILE A 58 1.475 5.556 5.708 1.00 0.00 H new ATOM 0 HB ILE A 58 3.204 3.161 5.044 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.542 2.641 7.294 1.00 0.00 H new ATOM 0 HG13 ILE A 58 4.095 3.439 7.443 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.997 4.769 5.645 1.00 0.00 H new ATOM 0 HG22 ILE A 58 3.941 5.434 4.376 1.00 0.00 H new ATOM 0 HG23 ILE A 58 3.766 5.986 6.059 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.477 4.356 9.087 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.950 5.608 7.915 1.00 0.00 H new ATOM 0 HD13 ILE A 58 1.373 4.798 7.764 1.00 0.00 H new ATOM 1009 N TRP A 59 0.954 3.351 3.301 1.00 0.00 N ATOM 1010 CA TRP A 59 0.702 3.307 1.830 1.00 0.00 C ATOM 1011 C TRP A 59 -0.664 3.931 1.536 1.00 0.00 C ATOM 1012 O TRP A 59 -0.906 4.447 0.462 1.00 0.00 O ATOM 1013 CB TRP A 59 0.714 1.860 1.335 1.00 0.00 C ATOM 1014 CG TRP A 59 0.161 1.810 -0.055 1.00 0.00 C ATOM 1015 CD1 TRP A 59 0.899 1.714 -1.185 1.00 0.00 C ATOM 1016 CD2 TRP A 59 -1.232 1.857 -0.481 1.00 0.00 C ATOM 1017 NE1 TRP A 59 0.047 1.695 -2.276 1.00 0.00 N ATOM 1018 CE2 TRP A 59 -1.277 1.781 -1.892 1.00 0.00 C ATOM 1019 CE3 TRP A 59 -2.447 1.956 0.216 1.00 0.00 C ATOM 1020 CZ2 TRP A 59 -2.489 1.801 -2.588 1.00 0.00 C ATOM 1021 CZ3 TRP A 59 -3.668 1.977 -0.478 1.00 0.00 C ATOM 1022 CH2 TRP A 59 -3.688 1.901 -1.877 1.00 0.00 C ATOM 0 H TRP A 59 0.821 2.470 3.798 1.00 0.00 H new ATOM 0 HA TRP A 59 1.486 3.864 1.316 1.00 0.00 H new ATOM 0 HB2 TRP A 59 1.731 1.467 1.349 1.00 0.00 H new ATOM 0 HB3 TRP A 59 0.120 1.231 1.998 1.00 0.00 H new ATOM 0 HD1 TRP A 59 1.977 1.661 -1.229 1.00 0.00 H new ATOM 0 HE1 TRP A 59 0.359 1.626 -3.245 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -2.443 2.016 1.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -2.499 1.740 -3.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -4.596 2.052 0.069 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -4.630 1.920 -2.406 1.00 0.00 H new ATOM 1033 N PHE A 60 -1.559 3.888 2.484 1.00 0.00 N ATOM 1034 CA PHE A 60 -2.910 4.477 2.270 1.00 0.00 C ATOM 1035 C PHE A 60 -2.772 5.975 1.981 1.00 0.00 C ATOM 1036 O PHE A 60 -3.272 6.481 0.997 1.00 0.00 O ATOM 1037 CB PHE A 60 -3.749 4.283 3.536 1.00 0.00 C ATOM 1038 CG PHE A 60 -4.813 3.237 3.296 1.00 0.00 C ATOM 1039 CD1 PHE A 60 -4.454 1.894 3.136 1.00 0.00 C ATOM 1040 CD2 PHE A 60 -6.160 3.612 3.242 1.00 0.00 C ATOM 1041 CE1 PHE A 60 -5.441 0.926 2.922 1.00 0.00 C ATOM 1042 CE2 PHE A 60 -7.147 2.643 3.029 1.00 0.00 C ATOM 1043 CZ PHE A 60 -6.787 1.300 2.868 1.00 0.00 C ATOM 0 H PHE A 60 -1.412 3.468 3.402 1.00 0.00 H new ATOM 0 HA PHE A 60 -3.395 3.985 1.426 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -3.108 3.979 4.364 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -4.213 5.227 3.823 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -3.414 1.605 3.178 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -6.438 4.648 3.365 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -5.163 -0.110 2.798 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -8.187 2.932 2.989 1.00 0.00 H new ATOM 0 HZ PHE A 60 -7.549 0.553 2.702 1.00 0.00 H new ATOM 1053 N GLN A 61 -2.102 6.686 2.844 1.00 0.00 N ATOM 1054 CA GLN A 61 -1.928 8.153 2.645 1.00 0.00 C ATOM 1055 C GLN A 61 -1.795 8.480 1.154 1.00 0.00 C ATOM 1056 O GLN A 61 -2.401 9.410 0.659 1.00 0.00 O ATOM 1057 CB GLN A 61 -0.664 8.609 3.376 1.00 0.00 C ATOM 1058 CG GLN A 61 -0.650 10.134 3.473 1.00 0.00 C ATOM 1059 CD GLN A 61 0.651 10.590 4.137 1.00 0.00 C ATOM 1060 OE1 GLN A 61 1.666 9.931 4.030 1.00 0.00 O ATOM 1061 NE2 GLN A 61 0.664 11.698 4.824 1.00 0.00 N ATOM 0 H GLN A 61 -1.664 6.311 3.685 1.00 0.00 H new ATOM 0 HA GLN A 61 -2.801 8.671 3.042 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -0.630 8.171 4.373 1.00 0.00 H new ATOM 0 HB3 GLN A 61 0.221 8.260 2.845 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -0.737 10.573 2.479 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -1.507 10.480 4.051 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -0.188 12.252 4.914 1.00 0.00 H new ATOM 0 HE22 GLN A 61 1.526 12.011 5.271 1.00 0.00 H new ATOM 1070 N ASN A 62 -0.993 7.741 0.437 1.00 0.00 N ATOM 1071 CA ASN A 62 -0.810 8.033 -1.015 1.00 0.00 C ATOM 1072 C ASN A 62 -1.950 7.420 -1.837 1.00 0.00 C ATOM 1073 O ASN A 62 -1.889 7.376 -3.049 1.00 0.00 O ATOM 1074 CB ASN A 62 0.524 7.447 -1.485 1.00 0.00 C ATOM 1075 CG ASN A 62 1.308 8.511 -2.254 1.00 0.00 C ATOM 1076 OD1 ASN A 62 2.489 8.692 -2.033 1.00 0.00 O ATOM 1077 ND2 ASN A 62 0.695 9.228 -3.157 1.00 0.00 N ATOM 0 H ASN A 62 -0.457 6.949 0.792 1.00 0.00 H new ATOM 0 HA ASN A 62 -0.816 9.114 -1.158 1.00 0.00 H new ATOM 0 HB2 ASN A 62 1.103 7.102 -0.629 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.348 6.580 -2.121 1.00 0.00 H new ATOM 0 HD21 ASN A 62 1.208 9.940 -3.677 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -0.296 9.076 -3.342 1.00 0.00 H new ATOM 1084 N HIS A 63 -2.988 6.949 -1.202 1.00 0.00 N ATOM 1085 CA HIS A 63 -4.111 6.347 -1.978 1.00 0.00 C ATOM 1086 C HIS A 63 -5.106 7.439 -2.390 1.00 0.00 C ATOM 1087 O HIS A 63 -5.343 7.655 -3.562 1.00 0.00 O ATOM 1088 CB HIS A 63 -4.825 5.287 -1.129 1.00 0.00 C ATOM 1089 CG HIS A 63 -5.918 5.926 -0.314 1.00 0.00 C ATOM 1090 ND1 HIS A 63 -7.100 6.369 -0.886 1.00 0.00 N ATOM 1091 CD2 HIS A 63 -6.023 6.202 1.027 1.00 0.00 C ATOM 1092 CE1 HIS A 63 -7.858 6.885 0.099 1.00 0.00 C ATOM 1093 NE2 HIS A 63 -7.249 6.808 1.285 1.00 0.00 N ATOM 0 H HIS A 63 -3.108 6.954 -0.189 1.00 0.00 H new ATOM 0 HA HIS A 63 -3.709 5.874 -2.874 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -5.246 4.516 -1.774 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -4.109 4.795 -0.470 1.00 0.00 H new ATOM 0 HD1 HIS A 63 -7.350 6.314 -1.873 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -5.269 5.982 1.768 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -8.840 7.310 -0.051 1.00 0.00 H new ATOM 1101 N ARG A 64 -5.691 8.117 -1.438 1.00 0.00 N ATOM 1102 CA ARG A 64 -6.682 9.186 -1.764 1.00 0.00 C ATOM 1103 C ARG A 64 -6.347 9.822 -3.113 1.00 0.00 C ATOM 1104 O ARG A 64 -7.184 9.917 -3.985 1.00 0.00 O ATOM 1105 CB ARG A 64 -6.654 10.258 -0.670 1.00 0.00 C ATOM 1106 CG ARG A 64 -8.011 10.968 -0.601 1.00 0.00 C ATOM 1107 CD ARG A 64 -8.098 12.013 -1.714 1.00 0.00 C ATOM 1108 NE ARG A 64 -6.968 12.974 -1.581 1.00 0.00 N ATOM 1109 CZ ARG A 64 -6.664 13.769 -2.570 1.00 0.00 C ATOM 1110 NH1 ARG A 64 -7.355 13.724 -3.677 1.00 0.00 N ATOM 1111 NH2 ARG A 64 -5.672 14.607 -2.452 1.00 0.00 N ATOM 0 H ARG A 64 -5.524 7.975 -0.442 1.00 0.00 H new ATOM 0 HA ARG A 64 -7.677 8.744 -1.819 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -6.423 9.802 0.293 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -5.865 10.981 -0.877 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -8.818 10.243 -0.705 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -8.134 11.446 0.371 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -8.063 11.526 -2.689 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -9.049 12.543 -1.657 1.00 0.00 H new ATOM 0 HE ARG A 64 -6.431 13.011 -0.715 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -8.131 13.068 -3.768 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -7.119 14.345 -4.451 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -5.133 14.641 -1.586 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -5.435 15.228 -3.225 1.00 0.00 H new ATOM 1125 N TYR A 65 -5.136 10.272 -3.283 1.00 0.00 N ATOM 1126 CA TYR A 65 -4.748 10.920 -4.575 1.00 0.00 C ATOM 1127 C TYR A 65 -4.626 9.875 -5.697 1.00 0.00 C ATOM 1128 O TYR A 65 -5.092 10.088 -6.799 1.00 0.00 O ATOM 1129 CB TYR A 65 -3.409 11.642 -4.389 1.00 0.00 C ATOM 1130 CG TYR A 65 -2.662 11.698 -5.702 1.00 0.00 C ATOM 1131 CD1 TYR A 65 -1.892 10.606 -6.117 1.00 0.00 C ATOM 1132 CD2 TYR A 65 -2.738 12.846 -6.502 1.00 0.00 C ATOM 1133 CE1 TYR A 65 -1.197 10.660 -7.331 1.00 0.00 C ATOM 1134 CE2 TYR A 65 -2.042 12.899 -7.716 1.00 0.00 C ATOM 1135 CZ TYR A 65 -1.273 11.807 -8.130 1.00 0.00 C ATOM 1136 OH TYR A 65 -0.586 11.861 -9.327 1.00 0.00 O ATOM 0 H TYR A 65 -4.394 10.221 -2.585 1.00 0.00 H new ATOM 0 HA TYR A 65 -5.521 11.634 -4.859 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.580 12.652 -4.016 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -2.808 11.124 -3.642 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -1.834 9.721 -5.501 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -3.333 13.689 -6.183 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -0.602 9.817 -7.651 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -2.099 13.784 -8.333 1.00 0.00 H new ATOM 0 HH TYR A 65 -0.747 12.726 -9.758 1.00 0.00 H new ATOM 1146 N LYS A 66 -3.992 8.757 -5.447 1.00 0.00 N ATOM 1147 CA LYS A 66 -3.846 7.736 -6.520 1.00 0.00 C ATOM 1148 C LYS A 66 -5.135 6.922 -6.655 1.00 0.00 C ATOM 1149 O LYS A 66 -5.605 6.677 -7.749 1.00 0.00 O ATOM 1150 CB LYS A 66 -2.687 6.801 -6.173 1.00 0.00 C ATOM 1151 CG LYS A 66 -2.573 5.707 -7.238 1.00 0.00 C ATOM 1152 CD LYS A 66 -1.463 4.726 -6.846 1.00 0.00 C ATOM 1153 CE LYS A 66 -2.031 3.306 -6.771 1.00 0.00 C ATOM 1154 NZ LYS A 66 -2.173 2.753 -8.147 1.00 0.00 N ATOM 0 H LYS A 66 -3.572 8.511 -4.550 1.00 0.00 H new ATOM 0 HA LYS A 66 -3.645 8.239 -7.466 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -1.756 7.365 -6.116 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -2.849 6.353 -5.193 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -3.522 5.179 -7.335 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -2.354 6.151 -8.209 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -0.654 4.766 -7.576 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.038 5.009 -5.883 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -1.373 2.671 -6.179 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -2.999 3.316 -6.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -2.559 1.789 -8.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -2.818 3.355 -8.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -1.242 2.729 -8.609 1.00 0.00 H new ATOM 1168 N THR A 67 -5.716 6.498 -5.566 1.00 0.00 N ATOM 1169 CA THR A 67 -6.971 5.701 -5.672 1.00 0.00 C ATOM 1170 C THR A 67 -7.896 6.375 -6.685 1.00 0.00 C ATOM 1171 O THR A 67 -8.856 5.794 -7.151 1.00 0.00 O ATOM 1172 CB THR A 67 -7.662 5.626 -4.307 1.00 0.00 C ATOM 1173 OG1 THR A 67 -7.358 6.791 -3.555 1.00 0.00 O ATOM 1174 CG2 THR A 67 -7.176 4.385 -3.556 1.00 0.00 C ATOM 0 H THR A 67 -5.381 6.666 -4.617 1.00 0.00 H new ATOM 0 HA THR A 67 -6.737 4.688 -5.999 1.00 0.00 H new ATOM 0 HB THR A 67 -8.741 5.562 -4.449 1.00 0.00 H new ATOM 0 HG1 THR A 67 -6.766 7.372 -4.077 1.00 0.00 H new ATOM 0 HG21 THR A 67 -7.668 4.332 -2.585 1.00 0.00 H new ATOM 0 HG22 THR A 67 -7.416 3.493 -4.134 1.00 0.00 H new ATOM 0 HG23 THR A 67 -6.097 4.445 -3.414 1.00 0.00 H new