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 62 ASN : amide:sc= 0 X(o=-4.4,f=-4.4) USER MOD Set 1.2: A 63 HIS : no HD1:sc= -4.44! C(o=-4.4!,f=-4.5!) USER MOD Set 2.1: A 20 THR OG1 : rot 177:sc= -5.88! USER MOD Set 2.2: A 23 GLN : amide:sc= -13.1! C(o=-19!,f=-29!) USER MOD Single : A 21 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.142) USER MOD Single : A 24 THR OG1 : rot 174:sc= -1.19 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.099 USER MOD Single : A 33 GLN : amide:sc= -0.202 K(o=-0.2,f=-2.5!) USER MOD Single : A 34 GLN : amide:sc= -2.27! C(o=-2.3!,f=-8.3!) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.0202 USER MOD Single : A 38 SER OG : rot 85:sc= 1.04 USER MOD Single : A 44 HIS : no HD1:sc= -0.392 X(o=-0.39,f=-0.17) USER MOD Single : A 46 THR OG1 : rot 53:sc= -7.39! USER MOD Single : A 47 SER OG : rot -94:sc= 0.635 USER MOD Single : A 52 THR OG1 : rot -160:sc= -4.77! USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.22) USER MOD Single : A 57 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.315) USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ -146:sc= -0.191 (180deg=-1.14) USER MOD Single : A 67 THR OG1 : rot -14:sc= -2.9! USER MOD ----------------------------------------------------------------- ATOM 305 N PHE A 19 5.844 -2.102 -3.976 1.00 0.00 N ATOM 306 CA PHE A 19 5.160 -3.295 -3.404 1.00 0.00 C ATOM 307 C PHE A 19 4.766 -4.247 -4.534 1.00 0.00 C ATOM 308 O PHE A 19 4.694 -3.863 -5.685 1.00 0.00 O ATOM 309 CB PHE A 19 3.895 -2.856 -2.661 1.00 0.00 C ATOM 310 CG PHE A 19 4.262 -1.985 -1.484 1.00 0.00 C ATOM 311 CD1 PHE A 19 5.131 -2.466 -0.496 1.00 0.00 C ATOM 312 CD2 PHE A 19 3.728 -0.695 -1.380 1.00 0.00 C ATOM 313 CE1 PHE A 19 5.463 -1.656 0.597 1.00 0.00 C ATOM 314 CE2 PHE A 19 4.062 0.114 -0.287 1.00 0.00 C ATOM 315 CZ PHE A 19 4.929 -0.367 0.702 1.00 0.00 C ATOM 0 HA PHE A 19 5.836 -3.799 -2.713 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.238 -2.309 -3.337 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.343 -3.731 -2.318 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.544 -3.460 -0.577 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.059 -0.324 -2.142 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.132 -2.027 1.360 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.651 1.109 -0.207 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.185 0.257 1.546 1.00 0.00 H new ATOM 325 N THR A 20 4.491 -5.482 -4.216 1.00 0.00 N ATOM 326 CA THR A 20 4.082 -6.443 -5.274 1.00 0.00 C ATOM 327 C THR A 20 2.769 -5.936 -5.902 1.00 0.00 C ATOM 328 O THR A 20 1.815 -5.705 -5.186 1.00 0.00 O ATOM 329 CB THR A 20 3.831 -7.810 -4.636 1.00 0.00 C ATOM 330 OG1 THR A 20 2.703 -7.727 -3.777 1.00 0.00 O ATOM 331 CG2 THR A 20 5.061 -8.231 -3.830 1.00 0.00 C ATOM 0 H THR A 20 4.532 -5.865 -3.271 1.00 0.00 H new ATOM 0 HA THR A 20 4.861 -6.529 -6.032 1.00 0.00 H new ATOM 0 HB THR A 20 3.641 -8.548 -5.415 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.510 -8.613 -3.405 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.882 -9.205 -3.375 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.926 -8.292 -4.491 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.253 -7.496 -3.049 1.00 0.00 H new ATOM 339 N LYS A 21 2.662 -5.757 -7.210 1.00 0.00 N ATOM 340 CA LYS A 21 1.361 -5.281 -7.746 1.00 0.00 C ATOM 341 C LYS A 21 0.269 -6.124 -7.096 1.00 0.00 C ATOM 342 O LYS A 21 -0.902 -5.820 -7.177 1.00 0.00 O ATOM 343 CB LYS A 21 1.325 -5.448 -9.267 1.00 0.00 C ATOM 344 CG LYS A 21 1.499 -4.080 -9.932 1.00 0.00 C ATOM 345 CD LYS A 21 1.972 -4.269 -11.375 1.00 0.00 C ATOM 346 CE LYS A 21 2.124 -2.903 -12.046 1.00 0.00 C ATOM 347 NZ LYS A 21 0.775 -2.338 -12.330 1.00 0.00 N ATOM 0 H LYS A 21 3.399 -5.917 -7.897 1.00 0.00 H new ATOM 0 HA LYS A 21 1.214 -4.224 -7.524 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.117 -6.125 -9.589 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.379 -5.896 -9.573 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.556 -3.534 -9.916 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.222 -3.483 -9.376 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.923 -4.801 -11.390 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.257 -4.879 -11.926 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.684 -2.228 -11.399 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.691 -3.001 -12.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.865 -1.537 -12.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.174 -3.071 -12.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.342 -2.010 -11.443 1.00 0.00 H new ATOM 361 N ALA A 22 0.670 -7.177 -6.435 1.00 0.00 N ATOM 362 CA ALA A 22 -0.292 -8.066 -5.737 1.00 0.00 C ATOM 363 C ALA A 22 -0.714 -7.395 -4.426 1.00 0.00 C ATOM 364 O ALA A 22 -1.880 -7.169 -4.174 1.00 0.00 O ATOM 365 CB ALA A 22 0.414 -9.387 -5.432 1.00 0.00 C ATOM 0 H ALA A 22 1.646 -7.461 -6.350 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.172 -8.248 -6.354 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.275 -10.057 -4.918 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.742 -9.848 -6.364 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.279 -9.199 -4.796 1.00 0.00 H new ATOM 371 N GLN A 23 0.235 -7.055 -3.596 1.00 0.00 N ATOM 372 CA GLN A 23 -0.104 -6.369 -2.319 1.00 0.00 C ATOM 373 C GLN A 23 -0.893 -5.117 -2.668 1.00 0.00 C ATOM 374 O GLN A 23 -2.108 -5.095 -2.648 1.00 0.00 O ATOM 375 CB GLN A 23 1.183 -5.943 -1.621 1.00 0.00 C ATOM 376 CG GLN A 23 2.011 -7.181 -1.265 1.00 0.00 C ATOM 377 CD GLN A 23 3.493 -6.915 -1.544 1.00 0.00 C ATOM 378 OE1 GLN A 23 3.849 -5.883 -2.076 1.00 0.00 O ATOM 379 NE2 GLN A 23 4.377 -7.811 -1.202 1.00 0.00 N ATOM 0 H GLN A 23 1.229 -7.223 -3.748 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.675 -7.032 -1.669 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.759 -5.283 -2.270 1.00 0.00 H new ATOM 0 HB3 GLN A 23 0.949 -5.378 -0.719 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.870 -7.434 -0.214 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.670 -8.037 -1.848 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.078 -8.678 -0.755 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.367 -7.645 -1.381 1.00 0.00 H new ATOM 388 N THR A 24 -0.184 -4.080 -3.013 1.00 0.00 N ATOM 389 CA THR A 24 -0.824 -2.810 -3.410 1.00 0.00 C ATOM 390 C THR A 24 -2.168 -3.099 -4.069 1.00 0.00 C ATOM 391 O THR A 24 -3.078 -2.301 -4.003 1.00 0.00 O ATOM 392 CB THR A 24 0.079 -2.133 -4.428 1.00 0.00 C ATOM 393 OG1 THR A 24 1.210 -1.583 -3.768 1.00 0.00 O ATOM 394 CG2 THR A 24 -0.689 -1.028 -5.151 1.00 0.00 C ATOM 0 H THR A 24 0.836 -4.066 -3.035 1.00 0.00 H new ATOM 0 HA THR A 24 -0.977 -2.176 -2.536 1.00 0.00 H new ATOM 0 HB THR A 24 0.412 -2.869 -5.160 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.839 -1.233 -4.433 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.036 -0.547 -5.879 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.549 -1.458 -5.664 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.031 -0.289 -4.427 1.00 0.00 H new ATOM 402 N TYR A 25 -2.307 -4.234 -4.709 1.00 0.00 N ATOM 403 CA TYR A 25 -3.594 -4.543 -5.355 1.00 0.00 C ATOM 404 C TYR A 25 -4.573 -4.961 -4.258 1.00 0.00 C ATOM 405 O TYR A 25 -5.562 -4.302 -4.005 1.00 0.00 O ATOM 406 CB TYR A 25 -3.400 -5.677 -6.361 1.00 0.00 C ATOM 407 CG TYR A 25 -4.609 -6.438 -6.484 1.00 0.00 C ATOM 408 CD1 TYR A 25 -5.530 -6.085 -7.432 1.00 0.00 C ATOM 409 CD2 TYR A 25 -4.778 -7.518 -5.670 1.00 0.00 C ATOM 410 CE1 TYR A 25 -6.664 -6.830 -7.574 1.00 0.00 C ATOM 411 CE2 TYR A 25 -5.904 -8.282 -5.797 1.00 0.00 C ATOM 412 CZ TYR A 25 -6.872 -7.949 -6.755 1.00 0.00 C ATOM 413 OH TYR A 25 -8.012 -8.712 -6.892 1.00 0.00 O ATOM 0 H TYR A 25 -1.584 -4.947 -4.805 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.982 -3.676 -5.891 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.118 -5.269 -7.331 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.585 -6.324 -6.038 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.361 -5.224 -8.062 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.030 -7.767 -4.932 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.400 -6.558 -8.316 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -6.048 -9.142 -5.160 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.992 -9.448 -6.246 1.00 0.00 H new ATOM 423 N GLU A 26 -4.277 -6.032 -3.571 1.00 0.00 N ATOM 424 CA GLU A 26 -5.158 -6.463 -2.456 1.00 0.00 C ATOM 425 C GLU A 26 -5.223 -5.300 -1.479 1.00 0.00 C ATOM 426 O GLU A 26 -6.275 -4.779 -1.161 1.00 0.00 O ATOM 427 CB GLU A 26 -4.527 -7.656 -1.747 1.00 0.00 C ATOM 428 CG GLU A 26 -5.113 -8.968 -2.269 1.00 0.00 C ATOM 429 CD GLU A 26 -6.631 -8.975 -2.075 1.00 0.00 C ATOM 430 OE1 GLU A 26 -7.123 -8.102 -1.380 1.00 0.00 O ATOM 431 OE2 GLU A 26 -7.274 -9.854 -2.625 1.00 0.00 O ATOM 0 H GLU A 26 -3.463 -6.624 -3.736 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.146 -6.742 -2.822 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.448 -7.647 -1.901 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.697 -7.578 -0.673 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.872 -9.089 -3.325 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.666 -9.811 -1.742 1.00 0.00 H new ATOM 438 N LEU A 27 -4.075 -4.876 -1.035 1.00 0.00 N ATOM 439 CA LEU A 27 -3.984 -3.731 -0.113 1.00 0.00 C ATOM 440 C LEU A 27 -4.903 -2.622 -0.629 1.00 0.00 C ATOM 441 O LEU A 27 -5.438 -1.837 0.129 1.00 0.00 O ATOM 442 CB LEU A 27 -2.523 -3.303 -0.113 1.00 0.00 C ATOM 443 CG LEU A 27 -2.320 -1.996 0.645 1.00 0.00 C ATOM 444 CD1 LEU A 27 -2.224 -2.284 2.146 1.00 0.00 C ATOM 445 CD2 LEU A 27 -1.018 -1.356 0.155 1.00 0.00 C ATOM 0 H LEU A 27 -3.177 -5.291 -1.284 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.297 -3.972 0.903 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.914 -4.085 0.340 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.178 -3.186 -1.140 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.158 -1.322 0.470 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.079 -1.349 2.687 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.144 -2.760 2.485 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.381 -2.948 2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.852 -0.418 0.685 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.185 -2.033 0.346 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.089 -1.161 -0.915 1.00 0.00 H new ATOM 457 N GLU A 28 -5.122 -2.583 -1.919 1.00 0.00 N ATOM 458 CA GLU A 28 -6.037 -1.565 -2.492 1.00 0.00 C ATOM 459 C GLU A 28 -7.455 -2.133 -2.443 1.00 0.00 C ATOM 460 O GLU A 28 -8.375 -1.502 -1.963 1.00 0.00 O ATOM 461 CB GLU A 28 -5.655 -1.285 -3.944 1.00 0.00 C ATOM 462 CG GLU A 28 -4.659 -0.126 -4.002 1.00 0.00 C ATOM 463 CD GLU A 28 -5.409 1.175 -4.294 1.00 0.00 C ATOM 464 OE1 GLU A 28 -6.552 1.282 -3.882 1.00 0.00 O ATOM 465 OE2 GLU A 28 -4.829 2.041 -4.927 1.00 0.00 O ATOM 0 H GLU A 28 -4.702 -3.218 -2.598 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.972 -0.636 -1.926 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.217 -2.176 -4.393 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.545 -1.041 -4.524 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.123 -0.045 -3.056 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.914 -0.311 -4.776 1.00 0.00 H new ATOM 472 N ARG A 29 -7.626 -3.337 -2.924 1.00 0.00 N ATOM 473 CA ARG A 29 -8.972 -3.967 -2.893 1.00 0.00 C ATOM 474 C ARG A 29 -9.589 -3.714 -1.518 1.00 0.00 C ATOM 475 O ARG A 29 -10.766 -3.445 -1.388 1.00 0.00 O ATOM 476 CB ARG A 29 -8.830 -5.469 -3.129 1.00 0.00 C ATOM 477 CG ARG A 29 -8.496 -5.723 -4.601 1.00 0.00 C ATOM 478 CD ARG A 29 -9.536 -6.666 -5.208 1.00 0.00 C ATOM 479 NE ARG A 29 -10.902 -6.152 -4.910 1.00 0.00 N ATOM 480 CZ ARG A 29 -11.930 -6.613 -5.568 1.00 0.00 C ATOM 481 NH1 ARG A 29 -11.761 -7.526 -6.484 1.00 0.00 N ATOM 482 NH2 ARG A 29 -13.127 -6.163 -5.308 1.00 0.00 N ATOM 0 H ARG A 29 -6.889 -3.909 -3.337 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.610 -3.544 -3.670 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.045 -5.876 -2.491 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.755 -5.979 -2.861 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.481 -4.781 -5.149 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.501 -6.158 -4.689 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.390 -6.741 -6.286 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.416 -7.669 -4.800 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.034 -5.440 -4.192 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.826 -7.879 -6.686 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.564 -7.887 -6.999 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.259 -5.451 -4.590 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.930 -6.524 -5.823 1.00 0.00 H new ATOM 496 N ARG A 30 -8.786 -3.782 -0.494 1.00 0.00 N ATOM 497 CA ARG A 30 -9.295 -3.525 0.880 1.00 0.00 C ATOM 498 C ARG A 30 -9.842 -2.090 0.918 1.00 0.00 C ATOM 499 O ARG A 30 -10.787 -1.781 1.615 1.00 0.00 O ATOM 500 CB ARG A 30 -8.124 -3.673 1.868 1.00 0.00 C ATOM 501 CG ARG A 30 -8.529 -4.480 3.122 1.00 0.00 C ATOM 502 CD ARG A 30 -9.980 -4.189 3.520 1.00 0.00 C ATOM 503 NE ARG A 30 -10.862 -5.291 3.044 1.00 0.00 N ATOM 504 CZ ARG A 30 -12.065 -5.416 3.533 1.00 0.00 C ATOM 505 NH1 ARG A 30 -12.488 -4.582 4.443 1.00 0.00 N ATOM 506 NH2 ARG A 30 -12.844 -6.373 3.112 1.00 0.00 N ATOM 0 H ARG A 30 -7.793 -4.006 -0.551 1.00 0.00 H new ATOM 0 HA ARG A 30 -10.083 -4.227 1.151 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.290 -4.168 1.371 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.775 -2.685 2.169 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.409 -5.546 2.927 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.865 -4.230 3.949 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.057 -4.090 4.603 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.302 -3.241 3.090 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.526 -5.946 2.338 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.878 -3.833 4.771 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.428 -4.679 4.826 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.513 -7.024 2.400 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.785 -6.471 3.495 1.00 0.00 H new ATOM 520 N PHE A 31 -9.248 -1.212 0.151 1.00 0.00 N ATOM 521 CA PHE A 31 -9.713 0.207 0.118 1.00 0.00 C ATOM 522 C PHE A 31 -11.200 0.264 -0.253 1.00 0.00 C ATOM 523 O PHE A 31 -11.900 1.189 0.103 1.00 0.00 O ATOM 524 CB PHE A 31 -8.902 0.976 -0.928 1.00 0.00 C ATOM 525 CG PHE A 31 -9.104 2.461 -0.742 1.00 0.00 C ATOM 526 CD1 PHE A 31 -10.318 3.057 -1.110 1.00 0.00 C ATOM 527 CD2 PHE A 31 -8.075 3.245 -0.205 1.00 0.00 C ATOM 528 CE1 PHE A 31 -10.501 4.436 -0.939 1.00 0.00 C ATOM 529 CE2 PHE A 31 -8.259 4.622 -0.034 1.00 0.00 C ATOM 530 CZ PHE A 31 -9.472 5.218 -0.401 1.00 0.00 C ATOM 0 H PHE A 31 -8.456 -1.419 -0.458 1.00 0.00 H new ATOM 0 HA PHE A 31 -9.573 0.654 1.102 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -7.844 0.729 -0.835 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -9.211 0.680 -1.931 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -11.112 2.454 -1.525 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -7.139 2.787 0.077 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -11.436 4.896 -1.222 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -7.465 5.225 0.381 1.00 0.00 H new ATOM 0 HZ PHE A 31 -9.614 6.281 -0.269 1.00 0.00 H new ATOM 540 N ARG A 32 -11.685 -0.712 -0.969 1.00 0.00 N ATOM 541 CA ARG A 32 -13.123 -0.699 -1.363 1.00 0.00 C ATOM 542 C ARG A 32 -14.001 -0.951 -0.135 1.00 0.00 C ATOM 543 O ARG A 32 -14.596 -0.041 0.408 1.00 0.00 O ATOM 544 CB ARG A 32 -13.372 -1.780 -2.410 1.00 0.00 C ATOM 545 CG ARG A 32 -12.880 -1.280 -3.772 1.00 0.00 C ATOM 546 CD ARG A 32 -11.408 -1.657 -3.965 1.00 0.00 C ATOM 547 NE ARG A 32 -10.631 -0.464 -4.422 1.00 0.00 N ATOM 548 CZ ARG A 32 -11.113 0.344 -5.331 1.00 0.00 C ATOM 549 NH1 ARG A 32 -12.250 0.079 -5.915 1.00 0.00 N ATOM 550 NH2 ARG A 32 -10.440 1.409 -5.673 1.00 0.00 N ATOM 0 H ARG A 32 -11.150 -1.516 -1.298 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.374 0.275 -1.783 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.851 -2.697 -2.135 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.434 -2.019 -2.458 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.483 -1.715 -4.569 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.999 -0.198 -3.837 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.995 -2.034 -3.029 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.322 -2.460 -4.698 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.713 -0.278 -4.019 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.769 -0.763 -5.663 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.620 0.713 -6.623 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.542 1.608 -5.232 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.812 2.042 -6.381 1.00 0.00 H new ATOM 564 N GLN A 33 -14.087 -2.174 0.312 1.00 0.00 N ATOM 565 CA GLN A 33 -14.928 -2.470 1.507 1.00 0.00 C ATOM 566 C GLN A 33 -14.626 -1.443 2.602 1.00 0.00 C ATOM 567 O GLN A 33 -15.469 -1.115 3.414 1.00 0.00 O ATOM 568 CB GLN A 33 -14.612 -3.878 2.016 1.00 0.00 C ATOM 569 CG GLN A 33 -14.889 -4.895 0.907 1.00 0.00 C ATOM 570 CD GLN A 33 -16.341 -5.369 0.997 1.00 0.00 C ATOM 571 OE1 GLN A 33 -16.937 -5.342 2.055 1.00 0.00 O ATOM 572 NE2 GLN A 33 -16.940 -5.805 -0.077 1.00 0.00 N ATOM 0 H GLN A 33 -13.613 -2.979 -0.097 1.00 0.00 H new ATOM 0 HA GLN A 33 -15.983 -2.414 1.239 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -13.569 -3.938 2.327 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -15.220 -4.105 2.892 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -14.702 -4.445 -0.068 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -14.212 -5.744 1.001 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -16.440 -5.828 -0.966 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -17.908 -6.123 -0.028 1.00 0.00 H new ATOM 581 N GLN A 34 -13.427 -0.925 2.622 1.00 0.00 N ATOM 582 CA GLN A 34 -13.061 0.092 3.650 1.00 0.00 C ATOM 583 C GLN A 34 -12.672 1.387 2.938 1.00 0.00 C ATOM 584 O GLN A 34 -11.657 1.458 2.277 1.00 0.00 O ATOM 585 CB GLN A 34 -11.862 -0.404 4.466 1.00 0.00 C ATOM 586 CG GLN A 34 -12.280 -0.687 5.911 1.00 0.00 C ATOM 587 CD GLN A 34 -13.579 -1.496 5.927 1.00 0.00 C ATOM 588 OE1 GLN A 34 -13.635 -2.587 5.397 1.00 0.00 O ATOM 589 NE2 GLN A 34 -14.633 -1.002 6.517 1.00 0.00 N ATOM 0 H GLN A 34 -12.682 -1.164 1.967 1.00 0.00 H new ATOM 0 HA GLN A 34 -13.907 0.261 4.316 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.456 -1.309 4.014 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.069 0.344 4.450 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.492 -1.237 6.426 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -12.418 0.251 6.449 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -14.586 -0.085 6.962 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -15.504 -1.532 6.533 1.00 0.00 H new ATOM 598 N ARG A 35 -13.461 2.411 3.069 1.00 0.00 N ATOM 599 CA ARG A 35 -13.115 3.692 2.393 1.00 0.00 C ATOM 600 C ARG A 35 -11.683 4.062 2.760 1.00 0.00 C ATOM 601 O ARG A 35 -10.943 4.597 1.959 1.00 0.00 O ATOM 602 CB ARG A 35 -14.059 4.812 2.836 1.00 0.00 C ATOM 603 CG ARG A 35 -14.824 4.398 4.091 1.00 0.00 C ATOM 604 CD ARG A 35 -15.810 5.504 4.450 1.00 0.00 C ATOM 605 NE ARG A 35 -16.871 4.959 5.341 1.00 0.00 N ATOM 606 CZ ARG A 35 -17.649 5.774 5.998 1.00 0.00 C ATOM 607 NH1 ARG A 35 -17.490 7.064 5.877 1.00 0.00 N ATOM 608 NH2 ARG A 35 -18.585 5.301 6.775 1.00 0.00 N ATOM 0 H ARG A 35 -14.325 2.420 3.610 1.00 0.00 H new ATOM 0 HA ARG A 35 -13.214 3.567 1.315 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -13.489 5.720 3.033 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -14.761 5.043 2.034 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -15.354 3.461 3.919 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -14.132 4.226 4.916 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -15.289 6.322 4.947 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -16.257 5.914 3.544 1.00 0.00 H new ATOM 0 HE ARG A 35 -16.989 3.950 5.437 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -16.758 7.433 5.269 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -18.097 7.703 6.390 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -18.709 4.293 6.869 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -19.193 5.939 7.288 1.00 0.00 H new ATOM 622 N TYR A 36 -11.283 3.772 3.967 1.00 0.00 N ATOM 623 CA TYR A 36 -9.891 4.100 4.381 1.00 0.00 C ATOM 624 C TYR A 36 -9.449 3.142 5.485 1.00 0.00 C ATOM 625 O TYR A 36 -9.016 3.567 6.536 1.00 0.00 O ATOM 626 CB TYR A 36 -9.836 5.538 4.904 1.00 0.00 C ATOM 627 CG TYR A 36 -11.158 5.911 5.538 1.00 0.00 C ATOM 628 CD1 TYR A 36 -11.775 5.046 6.451 1.00 0.00 C ATOM 629 CD2 TYR A 36 -11.765 7.131 5.212 1.00 0.00 C ATOM 630 CE1 TYR A 36 -12.996 5.400 7.036 1.00 0.00 C ATOM 631 CE2 TYR A 36 -12.986 7.484 5.798 1.00 0.00 C ATOM 632 CZ TYR A 36 -13.602 6.618 6.709 1.00 0.00 C ATOM 633 OH TYR A 36 -14.805 6.968 7.288 1.00 0.00 O ATOM 0 H TYR A 36 -11.857 3.324 4.681 1.00 0.00 H new ATOM 0 HA TYR A 36 -9.226 4.000 3.523 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -9.033 5.637 5.634 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.610 6.222 4.086 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -11.308 4.105 6.704 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -11.291 7.799 4.508 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -13.471 4.733 7.740 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -13.453 8.425 5.547 1.00 0.00 H new ATOM 0 HH TYR A 36 -15.087 7.845 6.953 1.00 0.00 H new ATOM 643 N LEU A 37 -9.551 1.854 5.243 1.00 0.00 N ATOM 644 CA LEU A 37 -9.134 0.843 6.289 1.00 0.00 C ATOM 645 C LEU A 37 -9.131 1.503 7.673 1.00 0.00 C ATOM 646 O LEU A 37 -10.017 2.268 7.999 1.00 0.00 O ATOM 647 CB LEU A 37 -7.740 0.290 5.932 1.00 0.00 C ATOM 648 CG LEU A 37 -7.828 -1.232 5.724 1.00 0.00 C ATOM 649 CD1 LEU A 37 -8.965 -1.534 4.756 1.00 0.00 C ATOM 650 CD2 LEU A 37 -6.522 -1.753 5.109 1.00 0.00 C ATOM 0 H LEU A 37 -9.902 1.454 4.373 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.841 0.014 6.312 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -7.368 0.770 5.027 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -7.032 0.518 6.729 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.001 -1.714 6.686 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -9.035 -2.611 4.602 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -9.903 -1.164 5.170 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -8.771 -1.043 3.802 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.592 -2.831 4.965 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -6.354 -1.269 4.147 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.691 -1.530 5.778 1.00 0.00 H new ATOM 662 N SER A 38 -8.170 1.210 8.494 1.00 0.00 N ATOM 663 CA SER A 38 -8.141 1.809 9.843 1.00 0.00 C ATOM 664 C SER A 38 -7.223 0.958 10.701 1.00 0.00 C ATOM 665 O SER A 38 -7.236 -0.251 10.615 1.00 0.00 O ATOM 666 CB SER A 38 -9.550 1.817 10.438 1.00 0.00 C ATOM 667 OG SER A 38 -10.130 3.102 10.253 1.00 0.00 O ATOM 0 H SER A 38 -7.399 0.576 8.284 1.00 0.00 H new ATOM 0 HA SER A 38 -7.782 2.837 9.800 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.164 1.055 9.958 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.511 1.572 11.499 1.00 0.00 H new ATOM 0 HG SER A 38 -10.543 3.150 9.366 1.00 0.00 H new ATOM 673 N ALA A 39 -6.411 1.582 11.499 1.00 0.00 N ATOM 674 CA ALA A 39 -5.464 0.818 12.354 1.00 0.00 C ATOM 675 C ALA A 39 -6.066 -0.553 12.708 1.00 0.00 C ATOM 676 O ALA A 39 -5.347 -1.516 12.882 1.00 0.00 O ATOM 677 CB ALA A 39 -5.166 1.612 13.629 1.00 0.00 C ATOM 0 H ALA A 39 -6.361 2.596 11.598 1.00 0.00 H new ATOM 0 HA ALA A 39 -4.533 0.660 11.809 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.472 1.050 14.254 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.721 2.571 13.365 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.093 1.781 14.177 1.00 0.00 H new ATOM 683 N PRO A 40 -7.376 -0.597 12.784 1.00 0.00 N ATOM 684 CA PRO A 40 -8.028 -1.882 13.098 1.00 0.00 C ATOM 685 C PRO A 40 -8.536 -2.629 11.854 1.00 0.00 C ATOM 686 O PRO A 40 -8.775 -3.818 11.905 1.00 0.00 O ATOM 687 CB PRO A 40 -9.180 -1.580 14.019 1.00 0.00 C ATOM 688 CG PRO A 40 -9.181 -0.088 14.187 1.00 0.00 C ATOM 689 CD PRO A 40 -7.867 0.463 13.666 1.00 0.00 C ATOM 0 HA PRO A 40 -7.293 -2.541 13.560 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.122 -1.928 13.595 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.057 -2.083 14.978 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.017 0.352 13.644 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -9.310 0.174 15.237 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.010 1.399 13.127 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.168 0.666 14.477 1.00 0.00 H new ATOM 697 N GLU A 41 -8.705 -1.966 10.734 1.00 0.00 N ATOM 698 CA GLU A 41 -9.197 -2.695 9.528 1.00 0.00 C ATOM 699 C GLU A 41 -7.995 -3.263 8.809 1.00 0.00 C ATOM 700 O GLU A 41 -8.028 -4.315 8.202 1.00 0.00 O ATOM 701 CB GLU A 41 -9.934 -1.735 8.598 1.00 0.00 C ATOM 702 CG GLU A 41 -11.407 -1.698 8.969 1.00 0.00 C ATOM 703 CD GLU A 41 -11.561 -1.763 10.489 1.00 0.00 C ATOM 704 OE1 GLU A 41 -10.920 -0.974 11.164 1.00 0.00 O ATOM 705 OE2 GLU A 41 -12.319 -2.598 10.953 1.00 0.00 O ATOM 0 H GLU A 41 -8.527 -0.970 10.606 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.884 -3.488 9.824 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.504 -0.736 8.674 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.817 -2.054 7.562 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.865 -0.786 8.587 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.929 -2.535 8.505 1.00 0.00 H new ATOM 712 N ARG A 42 -6.936 -2.532 8.880 1.00 0.00 N ATOM 713 CA ARG A 42 -5.685 -2.913 8.233 1.00 0.00 C ATOM 714 C ARG A 42 -5.103 -4.148 8.930 1.00 0.00 C ATOM 715 O ARG A 42 -4.321 -4.884 8.359 1.00 0.00 O ATOM 716 CB ARG A 42 -4.792 -1.689 8.342 1.00 0.00 C ATOM 717 CG ARG A 42 -4.778 -1.196 9.771 1.00 0.00 C ATOM 718 CD ARG A 42 -3.346 -1.123 10.292 1.00 0.00 C ATOM 719 NE ARG A 42 -3.385 -1.189 11.785 1.00 0.00 N ATOM 720 CZ ARG A 42 -2.299 -1.035 12.482 1.00 0.00 C ATOM 721 NH1 ARG A 42 -1.199 -0.661 11.890 1.00 0.00 N ATOM 722 NH2 ARG A 42 -2.319 -1.209 13.775 1.00 0.00 N ATOM 0 H ARG A 42 -6.892 -1.647 9.385 1.00 0.00 H new ATOM 0 HA ARG A 42 -5.804 -3.195 7.187 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.780 -1.936 8.022 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -5.153 -0.903 7.679 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.243 -0.212 9.828 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.367 -1.864 10.399 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.754 -1.946 9.891 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.870 -0.199 9.965 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.272 -1.356 12.261 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.194 -0.491 10.884 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.344 -0.539 12.433 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.189 -1.467 14.242 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -1.465 -1.087 14.319 1.00 0.00 H new ATOM 736 N GLU A 43 -5.528 -4.417 10.137 1.00 0.00 N ATOM 737 CA GLU A 43 -5.053 -5.645 10.838 1.00 0.00 C ATOM 738 C GLU A 43 -5.682 -6.829 10.104 1.00 0.00 C ATOM 739 O GLU A 43 -5.261 -7.961 10.228 1.00 0.00 O ATOM 740 CB GLU A 43 -5.525 -5.617 12.291 1.00 0.00 C ATOM 741 CG GLU A 43 -4.374 -5.168 13.192 1.00 0.00 C ATOM 742 CD GLU A 43 -3.633 -6.396 13.725 1.00 0.00 C ATOM 743 OE1 GLU A 43 -2.832 -6.946 12.988 1.00 0.00 O ATOM 744 OE2 GLU A 43 -3.879 -6.764 14.863 1.00 0.00 O ATOM 0 H GLU A 43 -6.182 -3.840 10.666 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.965 -5.715 10.837 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.370 -4.937 12.397 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.872 -6.606 12.591 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.688 -4.531 12.633 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.758 -4.574 14.021 1.00 0.00 H new ATOM 751 N HIS A 44 -6.671 -6.547 9.293 1.00 0.00 N ATOM 752 CA HIS A 44 -7.307 -7.617 8.484 1.00 0.00 C ATOM 753 C HIS A 44 -6.407 -7.794 7.268 1.00 0.00 C ATOM 754 O HIS A 44 -5.943 -8.875 6.962 1.00 0.00 O ATOM 755 CB HIS A 44 -8.708 -7.181 8.045 1.00 0.00 C ATOM 756 CG HIS A 44 -9.700 -8.265 8.366 1.00 0.00 C ATOM 757 ND1 HIS A 44 -11.019 -7.987 8.691 1.00 0.00 N ATOM 758 CD2 HIS A 44 -9.582 -9.632 8.413 1.00 0.00 C ATOM 759 CE1 HIS A 44 -11.636 -9.162 8.920 1.00 0.00 C ATOM 760 NE2 HIS A 44 -10.805 -10.196 8.763 1.00 0.00 N ATOM 0 H HIS A 44 -7.063 -5.615 9.160 1.00 0.00 H new ATOM 0 HA HIS A 44 -7.416 -8.544 9.047 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -8.987 -6.257 8.552 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -8.716 -6.973 6.975 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.677 -10.186 8.209 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -12.676 -9.257 9.197 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -11.021 -11.187 8.876 1.00 0.00 H new ATOM 768 N LEU A 45 -6.104 -6.701 6.617 1.00 0.00 N ATOM 769 CA LEU A 45 -5.169 -6.741 5.464 1.00 0.00 C ATOM 770 C LEU A 45 -3.954 -7.504 5.927 1.00 0.00 C ATOM 771 O LEU A 45 -3.552 -8.504 5.366 1.00 0.00 O ATOM 772 CB LEU A 45 -4.744 -5.291 5.139 1.00 0.00 C ATOM 773 CG LEU A 45 -3.672 -5.240 4.107 1.00 0.00 C ATOM 774 CD1 LEU A 45 -2.366 -5.788 4.704 1.00 0.00 C ATOM 775 CD2 LEU A 45 -4.230 -6.018 2.910 1.00 0.00 C ATOM 0 H LEU A 45 -6.470 -5.776 6.841 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.622 -7.202 4.587 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.610 -4.729 4.789 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.394 -4.804 6.049 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.410 -4.237 3.771 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.579 -5.752 3.951 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.076 -5.182 5.562 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.516 -6.819 5.023 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.494 -6.025 2.106 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.447 -7.043 3.211 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.145 -5.541 2.561 1.00 0.00 H new ATOM 787 N THR A 46 -3.360 -6.983 6.947 1.00 0.00 N ATOM 788 CA THR A 46 -2.138 -7.562 7.530 1.00 0.00 C ATOM 789 C THR A 46 -2.191 -9.086 7.450 1.00 0.00 C ATOM 790 O THR A 46 -1.183 -9.761 7.485 1.00 0.00 O ATOM 791 CB THR A 46 -2.086 -7.041 8.947 1.00 0.00 C ATOM 792 OG1 THR A 46 -3.338 -7.258 9.557 1.00 0.00 O ATOM 793 CG2 THR A 46 -1.776 -5.552 8.875 1.00 0.00 C ATOM 0 H THR A 46 -3.688 -6.141 7.421 1.00 0.00 H new ATOM 0 HA THR A 46 -1.232 -7.278 6.995 1.00 0.00 H new ATOM 0 HB THR A 46 -1.322 -7.550 9.534 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.588 -8.201 9.464 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.731 -5.141 9.883 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.817 -5.404 8.379 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.558 -5.044 8.311 1.00 0.00 H new ATOM 801 N SER A 47 -3.356 -9.628 7.280 1.00 0.00 N ATOM 802 CA SER A 47 -3.467 -11.099 7.117 1.00 0.00 C ATOM 803 C SER A 47 -3.283 -11.387 5.622 1.00 0.00 C ATOM 804 O SER A 47 -2.481 -12.208 5.220 1.00 0.00 O ATOM 805 CB SER A 47 -4.849 -11.571 7.571 1.00 0.00 C ATOM 806 OG SER A 47 -5.792 -11.328 6.535 1.00 0.00 O ATOM 0 H SER A 47 -4.238 -9.118 7.246 1.00 0.00 H new ATOM 0 HA SER A 47 -2.720 -11.620 7.716 1.00 0.00 H new ATOM 0 HB2 SER A 47 -4.822 -12.634 7.812 1.00 0.00 H new ATOM 0 HB3 SER A 47 -5.145 -11.046 8.479 1.00 0.00 H new ATOM 0 HG SER A 47 -6.228 -10.463 6.686 1.00 0.00 H new ATOM 812 N LEU A 48 -4.030 -10.692 4.804 1.00 0.00 N ATOM 813 CA LEU A 48 -3.959 -10.853 3.341 1.00 0.00 C ATOM 814 C LEU A 48 -2.524 -10.762 2.817 1.00 0.00 C ATOM 815 O LEU A 48 -1.843 -11.756 2.654 1.00 0.00 O ATOM 816 CB LEU A 48 -4.782 -9.713 2.728 1.00 0.00 C ATOM 817 CG LEU A 48 -6.040 -10.277 2.111 1.00 0.00 C ATOM 818 CD1 LEU A 48 -7.096 -10.496 3.196 1.00 0.00 C ATOM 819 CD2 LEU A 48 -6.579 -9.308 1.056 1.00 0.00 C ATOM 0 H LEU A 48 -4.708 -9.996 5.113 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.340 -11.838 3.070 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -5.036 -8.981 3.494 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.195 -9.192 1.972 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.808 -11.231 1.638 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -8.001 -10.903 2.746 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.714 -11.196 3.939 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.326 -9.545 3.677 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.486 -9.719 0.614 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.805 -8.350 1.524 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.830 -9.164 0.278 1.00 0.00 H new ATOM 831 N ILE A 49 -2.084 -9.576 2.494 1.00 0.00 N ATOM 832 CA ILE A 49 -0.715 -9.422 1.910 1.00 0.00 C ATOM 833 C ILE A 49 0.281 -8.951 2.982 1.00 0.00 C ATOM 834 O ILE A 49 1.273 -8.308 2.702 1.00 0.00 O ATOM 835 CB ILE A 49 -0.777 -8.470 0.691 1.00 0.00 C ATOM 836 CG1 ILE A 49 -0.619 -6.996 1.098 1.00 0.00 C ATOM 837 CG2 ILE A 49 -2.131 -8.640 -0.012 1.00 0.00 C ATOM 838 CD1 ILE A 49 -1.483 -6.711 2.302 1.00 0.00 C ATOM 0 H ILE A 49 -2.609 -8.709 2.608 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.353 -10.387 1.556 1.00 0.00 H new ATOM 0 HB ILE A 49 0.048 -8.730 0.028 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.425 -6.781 1.327 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.904 -6.347 0.270 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.181 -7.972 -0.872 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.240 -9.671 -0.347 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.935 -8.398 0.683 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.371 -5.666 2.591 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.526 -6.910 2.057 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.177 -7.351 3.129 1.00 0.00 H new ATOM 850 N ARG A 50 0.020 -9.327 4.205 1.00 0.00 N ATOM 851 CA ARG A 50 0.923 -8.993 5.355 1.00 0.00 C ATOM 852 C ARG A 50 1.696 -7.711 5.122 1.00 0.00 C ATOM 853 O ARG A 50 2.815 -7.559 5.571 1.00 0.00 O ATOM 854 CB ARG A 50 1.897 -10.140 5.556 1.00 0.00 C ATOM 855 CG ARG A 50 1.200 -11.431 5.156 1.00 0.00 C ATOM 856 CD ARG A 50 1.527 -12.517 6.179 1.00 0.00 C ATOM 857 NE ARG A 50 2.981 -12.834 6.120 1.00 0.00 N ATOM 858 CZ ARG A 50 3.548 -13.493 7.094 1.00 0.00 C ATOM 859 NH1 ARG A 50 2.842 -13.871 8.124 1.00 0.00 N ATOM 860 NH2 ARG A 50 4.820 -13.775 7.037 1.00 0.00 N ATOM 0 H ARG A 50 -0.805 -9.868 4.466 1.00 0.00 H new ATOM 0 HA ARG A 50 0.305 -8.845 6.241 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.792 -9.989 4.953 1.00 0.00 H new ATOM 0 HB3 ARG A 50 2.218 -10.188 6.596 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.122 -11.276 5.105 1.00 0.00 H new ATOM 0 HG3 ARG A 50 1.525 -11.741 4.163 1.00 0.00 H new ATOM 0 HD2 ARG A 50 1.258 -12.181 7.180 1.00 0.00 H new ATOM 0 HD3 ARG A 50 0.940 -13.413 5.975 1.00 0.00 H new ATOM 0 HE ARG A 50 3.535 -12.536 5.317 1.00 0.00 H new ATOM 0 HH11 ARG A 50 1.847 -13.652 8.168 1.00 0.00 H new ATOM 0 HH12 ARG A 50 3.285 -14.386 8.885 1.00 0.00 H new ATOM 0 HH21 ARG A 50 5.372 -13.481 6.231 1.00 0.00 H new ATOM 0 HH22 ARG A 50 5.263 -14.290 7.798 1.00 0.00 H new ATOM 874 N LEU A 51 1.106 -6.773 4.471 1.00 0.00 N ATOM 875 CA LEU A 51 1.820 -5.481 4.270 1.00 0.00 C ATOM 876 C LEU A 51 1.905 -4.789 5.627 1.00 0.00 C ATOM 877 O LEU A 51 1.798 -3.591 5.745 1.00 0.00 O ATOM 878 CB LEU A 51 1.090 -4.591 3.261 1.00 0.00 C ATOM 879 CG LEU A 51 1.966 -4.394 2.025 1.00 0.00 C ATOM 880 CD1 LEU A 51 1.212 -3.548 0.998 1.00 0.00 C ATOM 881 CD2 LEU A 51 3.259 -3.681 2.425 1.00 0.00 C ATOM 0 H LEU A 51 0.171 -6.830 4.068 1.00 0.00 H new ATOM 0 HA LEU A 51 2.815 -5.666 3.866 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.141 -5.047 2.978 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.858 -3.626 3.712 1.00 0.00 H new ATOM 0 HG LEU A 51 2.207 -5.364 1.590 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.835 -3.406 0.115 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.291 -4.056 0.714 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.972 -2.577 1.432 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.885 -3.540 1.544 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.020 -2.710 2.859 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.795 -4.284 3.158 1.00 0.00 H new ATOM 893 N THR A 52 2.102 -5.578 6.644 1.00 0.00 N ATOM 894 CA THR A 52 2.209 -5.083 8.039 1.00 0.00 C ATOM 895 C THR A 52 1.083 -4.107 8.385 1.00 0.00 C ATOM 896 O THR A 52 0.491 -3.501 7.518 1.00 0.00 O ATOM 897 CB THR A 52 3.523 -4.384 8.253 1.00 0.00 C ATOM 898 OG1 THR A 52 3.956 -3.787 7.039 1.00 0.00 O ATOM 899 CG2 THR A 52 4.566 -5.392 8.724 1.00 0.00 C ATOM 0 H THR A 52 2.197 -6.590 6.558 1.00 0.00 H new ATOM 0 HA THR A 52 2.134 -5.956 8.687 1.00 0.00 H new ATOM 0 HB THR A 52 3.397 -3.609 9.009 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.920 -3.616 7.084 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.518 -4.885 8.879 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.239 -5.843 9.661 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.688 -6.169 7.970 1.00 0.00 H new ATOM 907 N PRO A 53 0.826 -3.996 9.672 1.00 0.00 N ATOM 908 CA PRO A 53 -0.251 -3.085 10.118 1.00 0.00 C ATOM 909 C PRO A 53 0.133 -1.621 9.934 1.00 0.00 C ATOM 910 O PRO A 53 -0.225 -1.005 8.949 1.00 0.00 O ATOM 911 CB PRO A 53 -0.478 -3.402 11.599 1.00 0.00 C ATOM 912 CG PRO A 53 0.358 -4.643 11.940 1.00 0.00 C ATOM 913 CD PRO A 53 1.168 -5.014 10.695 1.00 0.00 C ATOM 0 HA PRO A 53 -1.154 -3.234 9.526 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -0.182 -2.558 12.221 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -1.534 -3.586 11.794 1.00 0.00 H new ATOM 0 HG2 PRO A 53 1.021 -4.439 12.781 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.288 -5.470 12.237 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.237 -5.010 10.908 1.00 0.00 H new ATOM 0 HD3 PRO A 53 0.916 -6.016 10.349 1.00 0.00 H new ATOM 921 N THR A 54 0.838 -1.048 10.871 1.00 0.00 N ATOM 922 CA THR A 54 1.213 0.376 10.728 1.00 0.00 C ATOM 923 C THR A 54 1.525 0.648 9.261 1.00 0.00 C ATOM 924 O THR A 54 0.966 1.535 8.649 1.00 0.00 O ATOM 925 CB THR A 54 2.430 0.666 11.596 1.00 0.00 C ATOM 926 OG1 THR A 54 2.075 0.529 12.965 1.00 0.00 O ATOM 927 CG2 THR A 54 2.908 2.088 11.327 1.00 0.00 C ATOM 0 H THR A 54 1.166 -1.505 11.722 1.00 0.00 H new ATOM 0 HA THR A 54 0.396 1.022 11.050 1.00 0.00 H new ATOM 0 HB THR A 54 3.229 -0.036 11.360 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.857 0.713 13.526 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.780 2.302 11.946 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.176 2.189 10.275 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.111 2.791 11.567 1.00 0.00 H new ATOM 935 N GLN A 55 2.390 -0.137 8.683 1.00 0.00 N ATOM 936 CA GLN A 55 2.714 0.047 7.246 1.00 0.00 C ATOM 937 C GLN A 55 1.409 0.262 6.479 1.00 0.00 C ATOM 938 O GLN A 55 1.186 1.296 5.880 1.00 0.00 O ATOM 939 CB GLN A 55 3.399 -1.215 6.728 1.00 0.00 C ATOM 940 CG GLN A 55 3.695 -1.065 5.234 1.00 0.00 C ATOM 941 CD GLN A 55 4.634 0.123 5.014 1.00 0.00 C ATOM 942 OE1 GLN A 55 4.291 1.063 4.327 1.00 0.00 O ATOM 943 NE2 GLN A 55 5.813 0.119 5.574 1.00 0.00 N ATOM 0 H GLN A 55 2.886 -0.898 9.146 1.00 0.00 H new ATOM 0 HA GLN A 55 3.373 0.904 7.112 1.00 0.00 H new ATOM 0 HB2 GLN A 55 4.325 -1.389 7.276 1.00 0.00 H new ATOM 0 HB3 GLN A 55 2.761 -2.082 6.897 1.00 0.00 H new ATOM 0 HG2 GLN A 55 4.151 -1.978 4.850 1.00 0.00 H new ATOM 0 HG3 GLN A 55 2.767 -0.915 4.682 1.00 0.00 H new ATOM 0 HE21 GLN A 55 6.101 -0.671 6.151 1.00 0.00 H new ATOM 0 HE22 GLN A 55 6.447 0.906 5.434 1.00 0.00 H new ATOM 952 N VAL A 56 0.541 -0.713 6.505 1.00 0.00 N ATOM 953 CA VAL A 56 -0.758 -0.579 5.792 1.00 0.00 C ATOM 954 C VAL A 56 -1.354 0.797 6.084 1.00 0.00 C ATOM 955 O VAL A 56 -1.641 1.564 5.188 1.00 0.00 O ATOM 956 CB VAL A 56 -1.723 -1.661 6.287 1.00 0.00 C ATOM 957 CG1 VAL A 56 -3.138 -1.356 5.800 1.00 0.00 C ATOM 958 CG2 VAL A 56 -1.292 -3.023 5.755 1.00 0.00 C ATOM 0 H VAL A 56 0.678 -1.599 6.992 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.599 -0.692 4.720 1.00 0.00 H new ATOM 0 HB VAL A 56 -1.708 -1.675 7.377 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -3.820 -2.129 6.155 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -3.455 -0.387 6.186 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -3.151 -1.334 4.710 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -1.982 -3.788 6.111 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -1.299 -3.007 4.665 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.286 -3.250 6.108 1.00 0.00 H new ATOM 968 N LYS A 57 -1.543 1.113 7.335 1.00 0.00 N ATOM 969 CA LYS A 57 -2.129 2.431 7.697 1.00 0.00 C ATOM 970 C LYS A 57 -1.343 3.560 7.027 1.00 0.00 C ATOM 971 O LYS A 57 -1.912 4.495 6.502 1.00 0.00 O ATOM 972 CB LYS A 57 -2.077 2.596 9.214 1.00 0.00 C ATOM 973 CG LYS A 57 -2.444 4.028 9.599 1.00 0.00 C ATOM 974 CD LYS A 57 -2.726 4.090 11.103 1.00 0.00 C ATOM 975 CE LYS A 57 -1.710 3.224 11.854 1.00 0.00 C ATOM 976 NZ LYS A 57 -1.885 3.414 13.323 1.00 0.00 N ATOM 0 H LYS A 57 -1.315 0.510 8.126 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.163 2.475 7.354 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -2.765 1.896 9.688 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.078 2.357 9.580 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.630 4.706 9.341 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.320 4.354 9.039 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.668 5.121 11.452 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.738 3.741 11.308 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -1.847 2.175 11.593 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.696 3.496 11.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -0.979 3.247 13.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.204 4.386 13.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -2.595 2.742 13.678 1.00 0.00 H new ATOM 990 N ILE A 58 -0.038 3.490 7.046 1.00 0.00 N ATOM 991 CA ILE A 58 0.772 4.572 6.415 1.00 0.00 C ATOM 992 C ILE A 58 0.554 4.580 4.896 1.00 0.00 C ATOM 993 O ILE A 58 0.466 5.625 4.283 1.00 0.00 O ATOM 994 CB ILE A 58 2.261 4.349 6.709 1.00 0.00 C ATOM 995 CG1 ILE A 58 2.495 4.223 8.223 1.00 0.00 C ATOM 996 CG2 ILE A 58 3.071 5.529 6.168 1.00 0.00 C ATOM 997 CD1 ILE A 58 1.499 5.097 8.989 1.00 0.00 C ATOM 0 H ILE A 58 0.500 2.734 7.469 1.00 0.00 H new ATOM 0 HA ILE A 58 0.456 5.529 6.830 1.00 0.00 H new ATOM 0 HB ILE A 58 2.580 3.427 6.223 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.387 3.183 8.529 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.514 4.523 8.466 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.129 5.370 6.377 1.00 0.00 H new ATOM 0 HG22 ILE A 58 2.922 5.609 5.091 1.00 0.00 H new ATOM 0 HG23 ILE A 58 2.740 6.449 6.650 1.00 0.00 H new ATOM 0 HD11 ILE A 58 1.676 4.998 10.060 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.628 6.139 8.695 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.483 4.778 8.759 1.00 0.00 H new ATOM 1009 N TRP A 59 0.473 3.430 4.278 1.00 0.00 N ATOM 1010 CA TRP A 59 0.272 3.397 2.798 1.00 0.00 C ATOM 1011 C TRP A 59 -1.005 4.161 2.426 1.00 0.00 C ATOM 1012 O TRP A 59 -1.045 4.869 1.440 1.00 0.00 O ATOM 1013 CB TRP A 59 0.161 1.945 2.324 1.00 0.00 C ATOM 1014 CG TRP A 59 -0.265 1.921 0.888 1.00 0.00 C ATOM 1015 CD1 TRP A 59 0.570 1.967 -0.176 1.00 0.00 C ATOM 1016 CD2 TRP A 59 -1.613 1.847 0.344 1.00 0.00 C ATOM 1017 NE1 TRP A 59 -0.183 1.926 -1.338 1.00 0.00 N ATOM 1018 CE2 TRP A 59 -1.535 1.852 -1.067 1.00 0.00 C ATOM 1019 CE3 TRP A 59 -2.882 1.776 0.938 1.00 0.00 C ATOM 1020 CZ2 TRP A 59 -2.681 1.790 -1.863 1.00 0.00 C ATOM 1021 CZ3 TRP A 59 -4.039 1.714 0.144 1.00 0.00 C ATOM 1022 CH2 TRP A 59 -3.938 1.721 -1.254 1.00 0.00 C ATOM 0 H TRP A 59 0.537 2.518 4.730 1.00 0.00 H new ATOM 0 HA TRP A 59 1.125 3.871 2.312 1.00 0.00 H new ATOM 0 HB2 TRP A 59 1.120 1.439 2.439 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -0.560 1.405 2.938 1.00 0.00 H new ATOM 0 HD1 TRP A 59 1.647 2.026 -0.127 1.00 0.00 H new ATOM 0 HE1 TRP A 59 0.212 1.948 -2.278 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -2.970 1.769 2.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -2.597 1.795 -2.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -5.011 1.661 0.613 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -4.830 1.673 -1.860 1.00 0.00 H new ATOM 1033 N PHE A 60 -2.049 4.024 3.200 1.00 0.00 N ATOM 1034 CA PHE A 60 -3.314 4.747 2.871 1.00 0.00 C ATOM 1035 C PHE A 60 -3.052 6.253 2.829 1.00 0.00 C ATOM 1036 O PHE A 60 -3.251 6.899 1.820 1.00 0.00 O ATOM 1037 CB PHE A 60 -4.377 4.443 3.930 1.00 0.00 C ATOM 1038 CG PHE A 60 -5.122 3.194 3.533 1.00 0.00 C ATOM 1039 CD1 PHE A 60 -4.563 1.942 3.800 1.00 0.00 C ATOM 1040 CD2 PHE A 60 -6.359 3.286 2.888 1.00 0.00 C ATOM 1041 CE1 PHE A 60 -5.238 0.778 3.422 1.00 0.00 C ATOM 1042 CE2 PHE A 60 -7.039 2.122 2.510 1.00 0.00 C ATOM 1043 CZ PHE A 60 -6.477 0.867 2.776 1.00 0.00 C ATOM 0 H PHE A 60 -2.082 3.447 4.040 1.00 0.00 H new ATOM 0 HA PHE A 60 -3.671 4.414 1.896 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -3.909 4.308 4.905 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -5.068 5.281 4.021 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -3.608 1.873 4.299 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -6.790 4.255 2.681 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -4.804 -0.189 3.628 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -7.996 2.192 2.014 1.00 0.00 H new ATOM 0 HZ PHE A 60 -6.999 -0.032 2.483 1.00 0.00 H new ATOM 1053 N GLN A 61 -2.608 6.819 3.917 1.00 0.00 N ATOM 1054 CA GLN A 61 -2.336 8.284 3.934 1.00 0.00 C ATOM 1055 C GLN A 61 -1.738 8.705 2.589 1.00 0.00 C ATOM 1056 O GLN A 61 -2.096 9.723 2.029 1.00 0.00 O ATOM 1057 CB GLN A 61 -1.346 8.604 5.056 1.00 0.00 C ATOM 1058 CG GLN A 61 -1.166 10.120 5.161 1.00 0.00 C ATOM 1059 CD GLN A 61 -0.116 10.435 6.227 1.00 0.00 C ATOM 1060 OE1 GLN A 61 -0.056 9.783 7.251 1.00 0.00 O ATOM 1061 NE2 GLN A 61 0.721 11.417 6.031 1.00 0.00 N ATOM 0 H GLN A 61 -2.422 6.332 4.794 1.00 0.00 H new ATOM 0 HA GLN A 61 -3.266 8.827 4.104 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -1.711 8.204 6.002 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -0.387 8.126 4.856 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -0.857 10.528 4.199 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -2.114 10.593 5.418 1.00 0.00 H new ATOM 0 HE21 GLN A 61 0.672 11.965 5.172 1.00 0.00 H new ATOM 0 HE22 GLN A 61 1.424 11.636 6.737 1.00 0.00 H new ATOM 1070 N ASN A 62 -0.826 7.931 2.068 1.00 0.00 N ATOM 1071 CA ASN A 62 -0.200 8.284 0.762 1.00 0.00 C ATOM 1072 C ASN A 62 -1.264 8.292 -0.339 1.00 0.00 C ATOM 1073 O ASN A 62 -1.322 9.193 -1.152 1.00 0.00 O ATOM 1074 CB ASN A 62 0.876 7.252 0.417 1.00 0.00 C ATOM 1075 CG ASN A 62 1.520 7.613 -0.922 1.00 0.00 C ATOM 1076 OD1 ASN A 62 2.129 8.657 -1.055 1.00 0.00 O ATOM 1077 ND2 ASN A 62 1.411 6.789 -1.928 1.00 0.00 N ATOM 0 H ASN A 62 -0.486 7.067 2.491 1.00 0.00 H new ATOM 0 HA ASN A 62 0.250 9.274 0.837 1.00 0.00 H new ATOM 0 HB2 ASN A 62 1.633 7.225 1.201 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.436 6.256 0.364 1.00 0.00 H new ATOM 0 HD21 ASN A 62 1.837 7.021 -2.826 1.00 0.00 H new ATOM 0 HD22 ASN A 62 0.900 5.913 -1.817 1.00 0.00 H new ATOM 1084 N HIS A 63 -2.101 7.292 -0.376 1.00 0.00 N ATOM 1085 CA HIS A 63 -3.153 7.239 -1.432 1.00 0.00 C ATOM 1086 C HIS A 63 -4.246 8.268 -1.129 1.00 0.00 C ATOM 1087 O HIS A 63 -4.613 9.059 -1.975 1.00 0.00 O ATOM 1088 CB HIS A 63 -3.767 5.839 -1.462 1.00 0.00 C ATOM 1089 CG HIS A 63 -3.095 5.023 -2.531 1.00 0.00 C ATOM 1090 ND1 HIS A 63 -1.725 5.058 -2.734 1.00 0.00 N ATOM 1091 CD2 HIS A 63 -3.590 4.146 -3.465 1.00 0.00 C ATOM 1092 CE1 HIS A 63 -1.445 4.226 -3.754 1.00 0.00 C ATOM 1093 NE2 HIS A 63 -2.546 3.644 -4.236 1.00 0.00 N ATOM 0 H HIS A 63 -2.103 6.510 0.278 1.00 0.00 H new ATOM 0 HA HIS A 63 -2.705 7.466 -2.400 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -3.648 5.357 -0.492 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -4.838 5.903 -1.657 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -4.631 3.886 -3.583 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -0.450 4.050 -4.136 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -2.608 2.976 -5.004 1.00 0.00 H new ATOM 1101 N ARG A 64 -4.773 8.257 0.067 1.00 0.00 N ATOM 1102 CA ARG A 64 -5.847 9.229 0.426 1.00 0.00 C ATOM 1103 C ARG A 64 -5.621 10.541 -0.328 1.00 0.00 C ATOM 1104 O ARG A 64 -6.498 11.037 -1.005 1.00 0.00 O ATOM 1105 CB ARG A 64 -5.815 9.471 1.945 1.00 0.00 C ATOM 1106 CG ARG A 64 -6.298 10.891 2.289 1.00 0.00 C ATOM 1107 CD ARG A 64 -7.753 11.072 1.848 1.00 0.00 C ATOM 1108 NE ARG A 64 -8.658 10.744 2.986 1.00 0.00 N ATOM 1109 CZ ARG A 64 -9.915 11.095 2.946 1.00 0.00 C ATOM 1110 NH1 ARG A 64 -10.384 11.725 1.903 1.00 0.00 N ATOM 1111 NH2 ARG A 64 -10.703 10.817 3.948 1.00 0.00 N ATOM 0 H ARG A 64 -4.505 7.615 0.813 1.00 0.00 H new ATOM 0 HA ARG A 64 -6.822 8.830 0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -6.446 8.737 2.447 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -4.801 9.328 2.318 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -6.211 11.064 3.362 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -5.665 11.629 1.795 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -7.920 12.098 1.519 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -7.970 10.425 0.998 1.00 0.00 H new ATOM 0 HE ARG A 64 -8.295 10.244 3.798 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -9.768 11.943 1.119 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -11.366 11.999 1.872 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -10.337 10.325 4.763 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -11.685 11.092 3.916 1.00 0.00 H new ATOM 1125 N TYR A 65 -4.452 11.109 -0.210 1.00 0.00 N ATOM 1126 CA TYR A 65 -4.163 12.397 -0.915 1.00 0.00 C ATOM 1127 C TYR A 65 -4.096 12.173 -2.434 1.00 0.00 C ATOM 1128 O TYR A 65 -4.606 12.965 -3.202 1.00 0.00 O ATOM 1129 CB TYR A 65 -2.826 12.959 -0.417 1.00 0.00 C ATOM 1130 CG TYR A 65 -2.180 13.780 -1.508 1.00 0.00 C ATOM 1131 CD1 TYR A 65 -2.475 15.143 -1.631 1.00 0.00 C ATOM 1132 CD2 TYR A 65 -1.285 13.174 -2.398 1.00 0.00 C ATOM 1133 CE1 TYR A 65 -1.875 15.900 -2.645 1.00 0.00 C ATOM 1134 CE2 TYR A 65 -0.685 13.930 -3.411 1.00 0.00 C ATOM 1135 CZ TYR A 65 -0.981 15.293 -3.534 1.00 0.00 C ATOM 1136 OH TYR A 65 -0.388 16.039 -4.533 1.00 0.00 O ATOM 0 H TYR A 65 -3.681 10.738 0.345 1.00 0.00 H new ATOM 0 HA TYR A 65 -4.963 13.106 -0.702 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -2.987 13.575 0.468 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -2.165 12.144 -0.122 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.165 15.611 -0.944 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -1.058 12.123 -2.303 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -2.102 16.951 -2.741 1.00 0.00 H new ATOM 0 HE2 TYR A 65 0.006 13.463 -4.097 1.00 0.00 H new ATOM 0 HH TYR A 65 0.206 15.465 -5.061 1.00 0.00 H new ATOM 1146 N LYS A 66 -3.460 11.123 -2.883 1.00 0.00 N ATOM 1147 CA LYS A 66 -3.371 10.890 -4.351 1.00 0.00 C ATOM 1148 C LYS A 66 -4.684 10.293 -4.865 1.00 0.00 C ATOM 1149 O LYS A 66 -5.191 10.696 -5.894 1.00 0.00 O ATOM 1150 CB LYS A 66 -2.220 9.929 -4.649 1.00 0.00 C ATOM 1151 CG LYS A 66 -2.348 9.409 -6.083 1.00 0.00 C ATOM 1152 CD LYS A 66 -3.057 8.051 -6.086 1.00 0.00 C ATOM 1153 CE LYS A 66 -2.015 6.934 -6.163 1.00 0.00 C ATOM 1154 NZ LYS A 66 -1.278 7.031 -7.456 1.00 0.00 N ATOM 0 H LYS A 66 -3.002 10.422 -2.300 1.00 0.00 H new ATOM 0 HA LYS A 66 -3.190 11.840 -4.853 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -1.265 10.437 -4.519 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -2.236 9.096 -3.946 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -2.907 10.122 -6.689 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -1.360 9.314 -6.534 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -3.659 7.941 -5.184 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -3.739 7.986 -6.934 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -1.319 7.013 -5.328 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -2.501 5.962 -6.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -1.031 6.077 -7.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -1.879 7.499 -8.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -0.409 7.586 -7.319 1.00 0.00 H new ATOM 1168 N THR A 67 -5.247 9.343 -4.167 1.00 0.00 N ATOM 1169 CA THR A 67 -6.527 8.750 -4.643 1.00 0.00 C ATOM 1170 C THR A 67 -7.445 9.880 -5.102 1.00 0.00 C ATOM 1171 O THR A 67 -8.434 9.665 -5.777 1.00 0.00 O ATOM 1172 CB THR A 67 -7.191 7.971 -3.506 1.00 0.00 C ATOM 1173 OG1 THR A 67 -6.795 8.527 -2.260 1.00 0.00 O ATOM 1174 CG2 THR A 67 -6.758 6.507 -3.575 1.00 0.00 C ATOM 0 H THR A 67 -4.880 8.956 -3.297 1.00 0.00 H new ATOM 0 HA THR A 67 -6.336 8.067 -5.471 1.00 0.00 H new ATOM 0 HB THR A 67 -8.275 8.033 -3.602 1.00 0.00 H new ATOM 0 HG1 THR A 67 -6.030 9.124 -2.397 1.00 0.00 H new ATOM 0 HG21 THR A 67 -7.230 5.950 -2.766 1.00 0.00 H new ATOM 0 HG22 THR A 67 -7.061 6.083 -4.532 1.00 0.00 H new ATOM 0 HG23 THR A 67 -5.674 6.443 -3.476 1.00 0.00 H new