USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 447 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 58 GLN : amide:sc= 0 X(o=-0.036,f=-0.24) USER MOD Set 1.2: A 62 MET CE :methyl 140:sc= -0.0364 (180deg=-1.66!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.298 USER MOD Single : A 18 LYS NZ :NH3+ 162:sc= -0.105 (180deg=-0.428) USER MOD Single : A 19 TYR OH : rot 130:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.107 K(o=-0.11,f=-1.8) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 133:sc= -0.0633 (180deg=-0.561) USER MOD Single : A 31 ASN :FLIP amide:sc= -1.73 F(o=-4.8!,f=-1.7) USER MOD Single : A 32 MET CE :methyl -158:sc= -0.144 (180deg=-0.676) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.131 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 ASN :FLIP amide:sc= -0.46 F(o=-0.96,f=-0.46) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -0.468 X(o=-0.47,f=-0.19) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 ASN : amide:sc= -0.255 K(o=-0.25,f=-1.1) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 264 N TYR A 16 -0.127 7.627 1.055 1.00 0.00 N ATOM 265 CA TYR A 16 -0.511 6.228 1.027 1.00 0.00 C ATOM 266 C TYR A 16 -1.820 6.030 0.275 1.00 0.00 C ATOM 267 O TYR A 16 -2.587 6.974 0.074 1.00 0.00 O ATOM 268 CB TYR A 16 -0.647 5.697 2.453 1.00 0.00 C ATOM 269 CG TYR A 16 -1.601 6.496 3.313 1.00 0.00 C ATOM 270 CD1 TYR A 16 -2.969 6.256 3.273 1.00 0.00 C ATOM 271 CD2 TYR A 16 -1.134 7.488 4.165 1.00 0.00 C ATOM 272 CE1 TYR A 16 -3.844 6.983 4.058 1.00 0.00 C ATOM 273 CE2 TYR A 16 -2.003 8.219 4.953 1.00 0.00 C ATOM 274 CZ TYR A 16 -3.356 7.963 4.896 1.00 0.00 C ATOM 275 OH TYR A 16 -4.222 8.690 5.677 1.00 0.00 O ATOM 0 HA TYR A 16 0.268 5.674 0.504 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.987 4.662 2.415 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.336 5.692 2.924 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.355 5.489 2.618 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.074 7.692 4.213 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.905 6.784 4.015 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.623 8.987 5.610 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.716 9.339 6.210 1.00 0.00 H new ATOM 285 N THR A 17 -2.061 4.796 -0.140 1.00 0.00 N ATOM 286 CA THR A 17 -3.276 4.452 -0.867 1.00 0.00 C ATOM 287 C THR A 17 -4.296 3.804 0.063 1.00 0.00 C ATOM 288 O THR A 17 -4.007 3.547 1.231 1.00 0.00 O ATOM 289 CB THR A 17 -2.980 3.495 -2.040 1.00 0.00 C ATOM 290 OG1 THR A 17 -4.176 3.253 -2.791 1.00 0.00 O ATOM 291 CG2 THR A 17 -2.418 2.176 -1.536 1.00 0.00 C ATOM 0 H THR A 17 -1.428 4.011 0.015 1.00 0.00 H new ATOM 0 HA THR A 17 -3.685 5.380 -1.266 1.00 0.00 H new ATOM 0 HB THR A 17 -2.237 3.966 -2.683 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.978 2.646 -3.534 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.218 1.519 -2.382 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.492 2.359 -0.992 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.141 1.702 -0.872 1.00 0.00 H new ATOM 299 N LYS A 18 -5.489 3.541 -0.460 1.00 0.00 N ATOM 300 CA LYS A 18 -6.550 2.923 0.326 1.00 0.00 C ATOM 301 C LYS A 18 -6.153 1.522 0.783 1.00 0.00 C ATOM 302 O LYS A 18 -6.592 1.053 1.832 1.00 0.00 O ATOM 303 CB LYS A 18 -7.842 2.850 -0.490 1.00 0.00 C ATOM 304 CG LYS A 18 -8.362 4.206 -0.938 1.00 0.00 C ATOM 305 CD LYS A 18 -8.780 5.063 0.245 1.00 0.00 C ATOM 306 CE LYS A 18 -9.414 6.366 -0.210 1.00 0.00 C ATOM 307 NZ LYS A 18 -10.624 6.130 -1.046 1.00 0.00 N ATOM 0 H LYS A 18 -5.745 3.747 -1.426 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.714 3.541 1.209 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.671 2.228 -1.369 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.609 2.356 0.106 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.589 4.723 -1.507 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.212 4.068 -1.606 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.486 4.510 0.865 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.910 5.277 0.866 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.685 6.962 0.661 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.686 6.945 -0.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.195 6.999 -1.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.334 5.864 -2.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.189 5.362 -0.630 1.00 0.00 H new ATOM 321 N TYR A 19 -5.319 0.859 -0.013 1.00 0.00 N ATOM 322 CA TYR A 19 -4.871 -0.492 0.297 1.00 0.00 C ATOM 323 C TYR A 19 -3.907 -0.506 1.481 1.00 0.00 C ATOM 324 O TYR A 19 -4.078 -1.280 2.422 1.00 0.00 O ATOM 325 CB TYR A 19 -4.195 -1.110 -0.926 1.00 0.00 C ATOM 326 CG TYR A 19 -4.280 -2.615 -0.966 1.00 0.00 C ATOM 327 CD1 TYR A 19 -5.398 -3.247 -1.492 1.00 0.00 C ATOM 328 CD2 TYR A 19 -3.246 -3.403 -0.480 1.00 0.00 C ATOM 329 CE1 TYR A 19 -5.485 -4.625 -1.532 1.00 0.00 C ATOM 330 CE2 TYR A 19 -3.324 -4.782 -0.517 1.00 0.00 C ATOM 331 CZ TYR A 19 -4.445 -5.388 -1.044 1.00 0.00 C ATOM 332 OH TYR A 19 -4.527 -6.760 -1.083 1.00 0.00 O ATOM 0 H TYR A 19 -4.939 1.239 -0.880 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.748 -1.080 0.569 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.653 -0.704 -1.828 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.146 -0.813 -0.940 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.213 -2.652 -1.876 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.367 -2.931 -0.067 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.362 -5.102 -1.943 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.511 -5.382 -0.135 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.710 -7.125 -1.482 1.00 0.00 H new ATOM 342 N GLN A 20 -2.892 0.349 1.425 1.00 0.00 N ATOM 343 CA GLN A 20 -1.898 0.431 2.489 1.00 0.00 C ATOM 344 C GLN A 20 -2.550 0.741 3.835 1.00 0.00 C ATOM 345 O GLN A 20 -2.320 0.041 4.822 1.00 0.00 O ATOM 346 CB GLN A 20 -0.853 1.497 2.157 1.00 0.00 C ATOM 347 CG GLN A 20 -0.001 1.159 0.943 1.00 0.00 C ATOM 348 CD GLN A 20 0.828 -0.097 1.140 1.00 0.00 C ATOM 349 OE1 GLN A 20 0.386 -1.202 0.827 1.00 0.00 O ATOM 350 NE2 GLN A 20 2.039 0.069 1.661 1.00 0.00 N ATOM 0 H GLN A 20 -2.736 0.996 0.652 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.409 -0.540 2.564 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -1.358 2.447 1.982 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -0.202 1.636 3.020 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.648 1.030 0.075 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.662 1.996 0.725 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.365 1.004 1.906 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.643 -0.739 1.816 1.00 0.00 H new ATOM 359 N THR A 21 -3.367 1.788 3.868 1.00 0.00 N ATOM 360 CA THR A 21 -4.046 2.193 5.094 1.00 0.00 C ATOM 361 C THR A 21 -5.058 1.146 5.550 1.00 0.00 C ATOM 362 O THR A 21 -5.389 1.068 6.731 1.00 0.00 O ATOM 363 CB THR A 21 -4.774 3.536 4.911 1.00 0.00 C ATOM 364 OG1 THR A 21 -5.432 3.906 6.127 1.00 0.00 O ATOM 365 CG2 THR A 21 -5.794 3.446 3.785 1.00 0.00 C ATOM 0 H THR A 21 -3.576 2.373 3.059 1.00 0.00 H new ATOM 0 HA THR A 21 -3.273 2.298 5.855 1.00 0.00 H new ATOM 0 HB THR A 21 -4.035 4.294 4.653 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.892 4.763 6.003 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.297 4.406 3.672 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.287 3.191 2.854 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.529 2.676 4.021 1.00 0.00 H new ATOM 373 N LEU A 22 -5.546 0.347 4.607 1.00 0.00 N ATOM 374 CA LEU A 22 -6.526 -0.688 4.909 1.00 0.00 C ATOM 375 C LEU A 22 -5.956 -1.720 5.883 1.00 0.00 C ATOM 376 O LEU A 22 -6.571 -2.025 6.902 1.00 0.00 O ATOM 377 CB LEU A 22 -6.985 -1.357 3.605 1.00 0.00 C ATOM 378 CG LEU A 22 -7.180 -2.874 3.659 1.00 0.00 C ATOM 379 CD1 LEU A 22 -8.366 -3.238 4.538 1.00 0.00 C ATOM 380 CD2 LEU A 22 -7.366 -3.433 2.258 1.00 0.00 C ATOM 0 H LEU A 22 -5.277 0.397 3.624 1.00 0.00 H new ATOM 0 HA LEU A 22 -7.387 -0.227 5.393 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.926 -0.901 3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.254 -1.132 2.828 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.285 -3.317 4.096 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.484 -4.321 4.560 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.195 -2.871 5.550 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.271 -2.783 4.135 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.504 -4.513 2.312 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.243 -2.978 1.798 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.485 -3.209 1.657 1.00 0.00 H new ATOM 392 N GLU A 23 -4.782 -2.251 5.562 1.00 0.00 N ATOM 393 CA GLU A 23 -4.138 -3.253 6.405 1.00 0.00 C ATOM 394 C GLU A 23 -3.705 -2.662 7.747 1.00 0.00 C ATOM 395 O GLU A 23 -3.897 -3.277 8.799 1.00 0.00 O ATOM 396 CB GLU A 23 -2.930 -3.845 5.676 1.00 0.00 C ATOM 397 CG GLU A 23 -3.307 -4.775 4.534 1.00 0.00 C ATOM 398 CD GLU A 23 -4.086 -5.989 5.000 1.00 0.00 C ATOM 399 OE1 GLU A 23 -5.331 -5.907 5.065 1.00 0.00 O ATOM 400 OE2 GLU A 23 -3.453 -7.023 5.299 1.00 0.00 O ATOM 0 H GLU A 23 -4.256 -2.005 4.724 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.863 -4.041 6.608 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.317 -3.033 5.285 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.316 -4.392 6.392 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.902 -4.225 3.804 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.401 -5.103 4.024 1.00 0.00 H new ATOM 407 N LEU A 24 -3.130 -1.465 7.706 1.00 0.00 N ATOM 408 CA LEU A 24 -2.661 -0.799 8.916 1.00 0.00 C ATOM 409 C LEU A 24 -3.808 -0.502 9.881 1.00 0.00 C ATOM 410 O LEU A 24 -3.661 -0.658 11.093 1.00 0.00 O ATOM 411 CB LEU A 24 -1.927 0.496 8.559 1.00 0.00 C ATOM 412 CG LEU A 24 -0.427 0.341 8.290 1.00 0.00 C ATOM 413 CD1 LEU A 24 -0.179 -0.606 7.125 1.00 0.00 C ATOM 414 CD2 LEU A 24 0.206 1.696 8.019 1.00 0.00 C ATOM 0 H LEU A 24 -2.977 -0.936 6.848 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.972 -1.478 9.418 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.396 0.929 7.675 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.062 1.208 9.373 1.00 0.00 H new ATOM 0 HG LEU A 24 0.036 -0.088 9.179 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.893 -0.699 6.954 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.596 -1.586 7.358 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.657 -0.212 6.228 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.272 1.568 7.830 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.265 2.150 7.147 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.066 2.343 8.885 1.00 0.00 H new ATOM 426 N GLU A 25 -4.949 -0.077 9.345 1.00 0.00 N ATOM 427 CA GLU A 25 -6.103 0.237 10.182 1.00 0.00 C ATOM 428 C GLU A 25 -6.760 -1.040 10.695 1.00 0.00 C ATOM 429 O GLU A 25 -7.382 -1.043 11.756 1.00 0.00 O ATOM 430 CB GLU A 25 -7.121 1.087 9.413 1.00 0.00 C ATOM 431 CG GLU A 25 -7.847 0.334 8.312 1.00 0.00 C ATOM 432 CD GLU A 25 -8.855 1.200 7.581 1.00 0.00 C ATOM 433 OE1 GLU A 25 -8.468 1.851 6.587 1.00 0.00 O ATOM 434 OE2 GLU A 25 -10.030 1.230 8.003 1.00 0.00 O ATOM 0 H GLU A 25 -5.099 0.057 8.345 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.751 0.814 11.037 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.856 1.480 10.116 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.608 1.944 8.976 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.118 -0.051 7.598 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.358 -0.528 8.742 1.00 0.00 H new ATOM 441 N LYS A 26 -6.616 -2.125 9.937 1.00 0.00 N ATOM 442 CA LYS A 26 -7.192 -3.409 10.323 1.00 0.00 C ATOM 443 C LYS A 26 -6.644 -3.866 11.670 1.00 0.00 C ATOM 444 O LYS A 26 -7.378 -4.401 12.499 1.00 0.00 O ATOM 445 CB LYS A 26 -6.906 -4.471 9.258 1.00 0.00 C ATOM 446 CG LYS A 26 -7.852 -4.418 8.065 1.00 0.00 C ATOM 447 CD LYS A 26 -9.051 -5.341 8.248 1.00 0.00 C ATOM 448 CE LYS A 26 -9.999 -4.834 9.324 1.00 0.00 C ATOM 449 NZ LYS A 26 -10.590 -3.515 8.967 1.00 0.00 N ATOM 0 H LYS A 26 -6.106 -2.140 9.054 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.271 -3.279 10.411 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.882 -4.350 8.903 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.970 -5.458 9.716 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.200 -3.395 7.923 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.312 -4.699 7.161 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.588 -5.430 7.304 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.703 -6.340 8.512 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.797 -5.560 9.476 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.463 -4.748 10.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.616 -3.538 9.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.160 -2.772 9.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.407 -3.313 7.964 1.00 0.00 H new ATOM 463 N GLU A 27 -5.348 -3.655 11.879 1.00 0.00 N ATOM 464 CA GLU A 27 -4.707 -4.048 13.129 1.00 0.00 C ATOM 465 C GLU A 27 -4.880 -2.972 14.197 1.00 0.00 C ATOM 466 O GLU A 27 -4.748 -3.243 15.391 1.00 0.00 O ATOM 467 CB GLU A 27 -3.219 -4.325 12.902 1.00 0.00 C ATOM 468 CG GLU A 27 -2.950 -5.372 11.834 1.00 0.00 C ATOM 469 CD GLU A 27 -3.572 -6.716 12.161 1.00 0.00 C ATOM 470 OE1 GLU A 27 -2.909 -7.525 12.842 1.00 0.00 O ATOM 471 OE2 GLU A 27 -4.721 -6.957 11.736 1.00 0.00 O ATOM 0 H GLU A 27 -4.724 -3.216 11.202 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.189 -4.960 13.480 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.724 -3.396 12.620 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.772 -4.653 13.841 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.339 -5.019 10.879 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.874 -5.494 11.714 1.00 0.00 H new ATOM 478 N PHE A 28 -5.176 -1.753 13.762 1.00 0.00 N ATOM 479 CA PHE A 28 -5.371 -0.636 14.681 1.00 0.00 C ATOM 480 C PHE A 28 -6.593 -0.867 15.563 1.00 0.00 C ATOM 481 O PHE A 28 -6.707 -0.299 16.648 1.00 0.00 O ATOM 482 CB PHE A 28 -5.526 0.674 13.903 1.00 0.00 C ATOM 483 CG PHE A 28 -5.560 1.897 14.776 1.00 0.00 C ATOM 484 CD1 PHE A 28 -4.434 2.291 15.484 1.00 0.00 C ATOM 485 CD2 PHE A 28 -6.716 2.654 14.889 1.00 0.00 C ATOM 486 CE1 PHE A 28 -4.463 3.417 16.287 1.00 0.00 C ATOM 487 CE2 PHE A 28 -6.749 3.780 15.689 1.00 0.00 C ATOM 488 CZ PHE A 28 -5.622 4.162 16.389 1.00 0.00 C ATOM 0 H PHE A 28 -5.287 -1.512 12.777 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.491 -0.566 15.321 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.701 0.766 13.197 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.444 0.631 13.317 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.525 1.713 15.407 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -7.601 2.360 14.345 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.580 3.714 16.834 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -7.656 4.361 15.767 1.00 0.00 H new ATOM 0 HZ PHE A 28 -5.646 5.042 17.015 1.00 0.00 H new ATOM 498 N LEU A 29 -7.507 -1.703 15.083 1.00 0.00 N ATOM 499 CA LEU A 29 -8.733 -2.007 15.813 1.00 0.00 C ATOM 500 C LEU A 29 -8.450 -2.814 17.071 1.00 0.00 C ATOM 501 O LEU A 29 -8.738 -2.380 18.187 1.00 0.00 O ATOM 502 CB LEU A 29 -9.702 -2.781 14.917 1.00 0.00 C ATOM 503 CG LEU A 29 -9.720 -2.353 13.446 1.00 0.00 C ATOM 504 CD1 LEU A 29 -10.777 -3.128 12.678 1.00 0.00 C ATOM 505 CD2 LEU A 29 -9.963 -0.856 13.326 1.00 0.00 C ATOM 0 H LEU A 29 -7.422 -2.184 14.188 1.00 0.00 H new ATOM 0 HA LEU A 29 -9.183 -1.059 16.109 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -9.449 -3.840 14.967 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -10.709 -2.674 15.321 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.746 -2.578 13.012 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.775 -2.811 11.635 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.558 -4.194 12.733 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.757 -2.936 13.114 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.972 -0.572 12.274 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -10.923 -0.606 13.778 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.168 -0.316 13.841 1.00 0.00 H new ATOM 517 N PHE A 30 -7.884 -3.989 16.872 1.00 0.00 N ATOM 518 CA PHE A 30 -7.566 -4.896 17.963 1.00 0.00 C ATOM 519 C PHE A 30 -6.404 -4.383 18.803 1.00 0.00 C ATOM 520 O PHE A 30 -6.513 -4.260 20.024 1.00 0.00 O ATOM 521 CB PHE A 30 -7.236 -6.274 17.397 1.00 0.00 C ATOM 522 CG PHE A 30 -8.215 -7.342 17.795 1.00 0.00 C ATOM 523 CD1 PHE A 30 -9.395 -7.512 17.090 1.00 0.00 C ATOM 524 CD2 PHE A 30 -7.956 -8.176 18.872 1.00 0.00 C ATOM 525 CE1 PHE A 30 -10.300 -8.492 17.450 1.00 0.00 C ATOM 526 CE2 PHE A 30 -8.858 -9.158 19.237 1.00 0.00 C ATOM 527 CZ PHE A 30 -10.031 -9.316 18.525 1.00 0.00 C ATOM 0 H PHE A 30 -7.631 -4.344 15.950 1.00 0.00 H new ATOM 0 HA PHE A 30 -8.437 -4.962 18.615 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -7.203 -6.212 16.309 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -6.240 -6.565 17.730 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -9.610 -6.870 16.248 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.040 -8.057 19.432 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -11.216 -8.613 16.892 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.646 -9.801 20.078 1.00 0.00 H new ATOM 0 HZ PHE A 30 -10.737 -10.083 18.809 1.00 0.00 H new ATOM 537 N ASN A 31 -5.293 -4.097 18.140 1.00 0.00 N ATOM 538 CA ASN A 31 -4.091 -3.605 18.810 1.00 0.00 C ATOM 539 C ASN A 31 -3.565 -4.626 19.815 1.00 0.00 C ATOM 540 O ASN A 31 -2.739 -4.304 20.669 1.00 0.00 O ATOM 541 CB ASN A 31 -4.367 -2.276 19.517 1.00 0.00 C ATOM 542 CG ASN A 31 -4.493 -1.114 18.551 1.00 0.00 C ATOM 543 OD1 ASN A 31 -3.780 -1.191 17.432 1.00 0.00 O flip ATOM 544 ND2 ASN A 31 -5.220 -0.155 18.808 1.00 0.00 N flip ATOM 0 H ASN A 31 -5.196 -4.197 17.130 1.00 0.00 H new ATOM 0 HA ASN A 31 -3.331 -3.446 18.045 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.286 -2.362 20.097 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -3.562 -2.071 20.223 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.750 -0.136 19.679 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.292 0.621 18.150 1.00 0.00 H new ATOM 551 N MET A 32 -4.049 -5.858 19.703 1.00 0.00 N ATOM 552 CA MET A 32 -3.629 -6.933 20.593 1.00 0.00 C ATOM 553 C MET A 32 -2.265 -7.478 20.192 1.00 0.00 C ATOM 554 O MET A 32 -1.807 -8.488 20.727 1.00 0.00 O ATOM 555 CB MET A 32 -4.653 -8.060 20.565 1.00 0.00 C ATOM 556 CG MET A 32 -5.679 -7.981 21.681 1.00 0.00 C ATOM 557 SD MET A 32 -4.951 -8.233 23.312 1.00 0.00 S ATOM 558 CE MET A 32 -4.383 -9.926 23.173 1.00 0.00 C ATOM 0 H MET A 32 -4.735 -6.137 19.002 1.00 0.00 H new ATOM 0 HA MET A 32 -3.556 -6.526 21.601 1.00 0.00 H new ATOM 0 HB2 MET A 32 -5.171 -8.045 19.606 1.00 0.00 H new ATOM 0 HB3 MET A 32 -4.131 -9.015 20.630 1.00 0.00 H new ATOM 0 HG2 MET A 32 -6.168 -7.007 21.652 1.00 0.00 H new ATOM 0 HG3 MET A 32 -6.452 -8.731 21.513 1.00 0.00 H new ATOM 0 HE1 MET A 32 -4.274 -10.356 24.169 1.00 0.00 H new ATOM 0 HE2 MET A 32 -5.108 -10.508 22.604 1.00 0.00 H new ATOM 0 HE3 MET A 32 -3.421 -9.946 22.662 1.00 0.00 H new ATOM 568 N TYR A 33 -1.633 -6.802 19.239 1.00 0.00 N ATOM 569 CA TYR A 33 -0.318 -7.195 18.739 1.00 0.00 C ATOM 570 C TYR A 33 -0.420 -8.479 17.923 1.00 0.00 C ATOM 571 O TYR A 33 -0.590 -9.567 18.473 1.00 0.00 O ATOM 572 CB TYR A 33 0.675 -7.373 19.892 1.00 0.00 C ATOM 573 CG TYR A 33 2.096 -7.625 19.439 1.00 0.00 C ATOM 574 CD1 TYR A 33 2.913 -6.575 19.036 1.00 0.00 C ATOM 575 CD2 TYR A 33 2.621 -8.911 19.416 1.00 0.00 C ATOM 576 CE1 TYR A 33 4.212 -6.801 18.623 1.00 0.00 C ATOM 577 CE2 TYR A 33 3.920 -9.144 19.004 1.00 0.00 C ATOM 578 CZ TYR A 33 4.711 -8.086 18.609 1.00 0.00 C ATOM 579 OH TYR A 33 6.004 -8.313 18.199 1.00 0.00 O ATOM 0 H TYR A 33 -2.015 -5.969 18.792 1.00 0.00 H new ATOM 0 HA TYR A 33 0.051 -6.399 18.092 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.656 -6.480 20.517 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.349 -8.206 20.515 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.526 -5.567 19.046 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.004 -9.742 19.725 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.834 -5.974 18.312 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.313 -10.150 18.992 1.00 0.00 H new ATOM 0 HH TYR A 33 6.200 -9.272 18.250 1.00 0.00 H new ATOM 589 N LEU A 34 -0.317 -8.338 16.606 1.00 0.00 N ATOM 590 CA LEU A 34 -0.406 -9.475 15.697 1.00 0.00 C ATOM 591 C LEU A 34 0.707 -10.487 15.952 1.00 0.00 C ATOM 592 O LEU A 34 1.529 -10.312 16.851 1.00 0.00 O ATOM 593 CB LEU A 34 -0.365 -9.004 14.247 1.00 0.00 C ATOM 594 CG LEU A 34 1.015 -8.628 13.717 1.00 0.00 C ATOM 595 CD1 LEU A 34 0.952 -8.449 12.215 1.00 0.00 C ATOM 596 CD2 LEU A 34 1.524 -7.363 14.391 1.00 0.00 C ATOM 0 H LEU A 34 -0.171 -7.442 16.142 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.359 -9.971 15.884 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.775 -9.792 13.616 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.022 -8.140 14.145 1.00 0.00 H new ATOM 0 HG LEU A 34 1.714 -9.432 13.947 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.939 -8.180 11.839 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.628 -9.380 11.751 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.243 -7.657 11.972 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.510 -7.113 13.998 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.835 -6.542 14.192 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.593 -7.526 15.467 1.00 0.00 H new ATOM 608 N THR A 35 0.721 -11.546 15.148 1.00 0.00 N ATOM 609 CA THR A 35 1.717 -12.605 15.281 1.00 0.00 C ATOM 610 C THR A 35 2.540 -12.748 14.007 1.00 0.00 C ATOM 611 O THR A 35 2.312 -12.038 13.029 1.00 0.00 O ATOM 612 CB THR A 35 1.052 -13.959 15.604 1.00 0.00 C ATOM 613 OG1 THR A 35 2.049 -14.975 15.771 1.00 0.00 O ATOM 614 CG2 THR A 35 0.087 -14.365 14.499 1.00 0.00 C ATOM 0 H THR A 35 0.050 -11.694 14.394 1.00 0.00 H new ATOM 0 HA THR A 35 2.374 -12.323 16.104 1.00 0.00 H new ATOM 0 HB THR A 35 0.493 -13.848 16.533 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.615 -15.829 15.977 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.370 -15.323 14.749 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.690 -13.607 14.398 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.629 -14.456 13.558 1.00 0.00 H new ATOM 622 N ARG A 36 3.498 -13.672 14.023 1.00 0.00 N ATOM 623 CA ARG A 36 4.351 -13.911 12.864 1.00 0.00 C ATOM 624 C ARG A 36 3.509 -14.237 11.637 1.00 0.00 C ATOM 625 O ARG A 36 3.815 -13.804 10.526 1.00 0.00 O ATOM 626 CB ARG A 36 5.317 -15.061 13.145 1.00 0.00 C ATOM 627 CG ARG A 36 6.434 -15.175 12.122 1.00 0.00 C ATOM 628 CD ARG A 36 7.301 -16.396 12.379 1.00 0.00 C ATOM 629 NE ARG A 36 8.424 -16.473 11.450 1.00 0.00 N ATOM 630 CZ ARG A 36 9.226 -17.530 11.346 1.00 0.00 C ATOM 631 NH1 ARG A 36 9.027 -18.598 12.106 1.00 0.00 N ATOM 632 NH2 ARG A 36 10.229 -17.517 10.479 1.00 0.00 N ATOM 0 H ARG A 36 3.702 -14.267 14.826 1.00 0.00 H new ATOM 0 HA ARG A 36 4.922 -13.003 12.668 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.753 -14.925 14.135 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.759 -15.997 13.168 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.007 -15.235 11.121 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.050 -14.277 12.153 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.677 -16.365 13.401 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.694 -17.297 12.290 1.00 0.00 H new ATOM 0 HE ARG A 36 8.604 -15.671 10.846 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.256 -18.612 12.774 1.00 0.00 H new ATOM 0 HH12 ARG A 36 9.644 -19.406 12.022 1.00 0.00 H new ATOM 0 HH21 ARG A 36 10.385 -16.697 9.892 1.00 0.00 H new ATOM 0 HH22 ARG A 36 10.844 -18.327 10.399 1.00 0.00 H new ATOM 646 N ASP A 37 2.447 -15.006 11.852 1.00 0.00 N ATOM 647 CA ASP A 37 1.550 -15.398 10.770 1.00 0.00 C ATOM 648 C ASP A 37 0.940 -14.169 10.108 1.00 0.00 C ATOM 649 O ASP A 37 1.003 -14.013 8.888 1.00 0.00 O ATOM 650 CB ASP A 37 0.445 -16.313 11.300 1.00 0.00 C ATOM 651 CG ASP A 37 0.991 -17.608 11.870 1.00 0.00 C ATOM 652 OD1 ASP A 37 1.148 -18.576 11.098 1.00 0.00 O ATOM 653 OD2 ASP A 37 1.263 -17.651 13.088 1.00 0.00 O ATOM 0 H ASP A 37 2.186 -15.371 12.768 1.00 0.00 H new ATOM 0 HA ASP A 37 2.130 -15.942 10.024 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.118 -15.788 12.072 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.253 -16.540 10.494 1.00 0.00 H new ATOM 658 N ARG A 38 0.346 -13.299 10.920 1.00 0.00 N ATOM 659 CA ARG A 38 -0.267 -12.079 10.411 1.00 0.00 C ATOM 660 C ARG A 38 0.772 -11.201 9.724 1.00 0.00 C ATOM 661 O ARG A 38 0.553 -10.723 8.615 1.00 0.00 O ATOM 662 CB ARG A 38 -0.943 -11.305 11.543 1.00 0.00 C ATOM 663 CG ARG A 38 -2.345 -11.793 11.868 1.00 0.00 C ATOM 664 CD ARG A 38 -3.325 -11.441 10.759 1.00 0.00 C ATOM 665 NE ARG A 38 -4.698 -11.796 11.107 1.00 0.00 N ATOM 666 CZ ARG A 38 -5.761 -11.384 10.421 1.00 0.00 C ATOM 667 NH1 ARG A 38 -5.609 -10.596 9.365 1.00 0.00 N ATOM 668 NH2 ARG A 38 -6.977 -11.759 10.794 1.00 0.00 N ATOM 0 H ARG A 38 0.277 -13.417 11.931 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.024 -12.360 9.679 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.326 -11.377 12.439 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.989 -10.250 11.272 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.331 -12.873 12.015 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.679 -11.348 12.806 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.269 -10.372 10.552 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.038 -11.959 9.844 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.850 -12.392 11.920 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.675 -10.304 9.077 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.426 -10.282 8.841 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.097 -12.363 11.607 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.792 -11.443 10.268 1.00 0.00 H new ATOM 682 N ARG A 39 1.905 -11.000 10.390 1.00 0.00 N ATOM 683 CA ARG A 39 2.983 -10.183 9.841 1.00 0.00 C ATOM 684 C ARG A 39 3.343 -10.633 8.431 1.00 0.00 C ATOM 685 O ARG A 39 3.757 -9.828 7.598 1.00 0.00 O ATOM 686 CB ARG A 39 4.224 -10.272 10.734 1.00 0.00 C ATOM 687 CG ARG A 39 4.050 -9.636 12.102 1.00 0.00 C ATOM 688 CD ARG A 39 5.220 -9.957 13.016 1.00 0.00 C ATOM 689 NE ARG A 39 6.498 -9.581 12.418 1.00 0.00 N ATOM 690 CZ ARG A 39 7.671 -10.058 12.821 1.00 0.00 C ATOM 691 NH1 ARG A 39 7.728 -10.944 13.807 1.00 0.00 N ATOM 692 NH2 ARG A 39 8.789 -9.653 12.234 1.00 0.00 N ATOM 0 H ARG A 39 2.101 -11.392 11.311 1.00 0.00 H new ATOM 0 HA ARG A 39 2.635 -9.151 9.803 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.490 -11.321 10.864 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.060 -9.791 10.225 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.957 -8.555 11.993 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.124 -9.991 12.555 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.095 -9.433 13.964 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.224 -11.024 13.240 1.00 0.00 H new ATOM 0 HE ARG A 39 6.490 -8.914 11.647 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.870 -11.261 14.258 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.630 -11.308 14.114 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.749 -8.975 11.473 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.689 -10.019 12.544 1.00 0.00 H new ATOM 706 N TYR A 40 3.169 -11.922 8.168 1.00 0.00 N ATOM 707 CA TYR A 40 3.494 -12.494 6.868 1.00 0.00 C ATOM 708 C TYR A 40 2.429 -12.178 5.818 1.00 0.00 C ATOM 709 O TYR A 40 2.735 -11.627 4.762 1.00 0.00 O ATOM 710 CB TYR A 40 3.666 -14.009 6.998 1.00 0.00 C ATOM 711 CG TYR A 40 4.026 -14.697 5.700 1.00 0.00 C ATOM 712 CD1 TYR A 40 5.096 -14.256 4.928 1.00 0.00 C ATOM 713 CD2 TYR A 40 3.298 -15.789 5.246 1.00 0.00 C ATOM 714 CE1 TYR A 40 5.426 -14.883 3.742 1.00 0.00 C ATOM 715 CE2 TYR A 40 3.622 -16.421 4.060 1.00 0.00 C ATOM 716 CZ TYR A 40 4.687 -15.965 3.313 1.00 0.00 C ATOM 717 OH TYR A 40 5.012 -16.592 2.133 1.00 0.00 O ATOM 0 H TYR A 40 2.803 -12.594 8.842 1.00 0.00 H new ATOM 0 HA TYR A 40 4.427 -12.042 6.532 1.00 0.00 H new ATOM 0 HB2 TYR A 40 4.442 -14.215 7.735 1.00 0.00 H new ATOM 0 HB3 TYR A 40 2.741 -14.439 7.381 1.00 0.00 H new ATOM 0 HD1 TYR A 40 5.678 -13.410 5.261 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.464 -16.151 5.830 1.00 0.00 H new ATOM 0 HE1 TYR A 40 6.259 -14.527 3.154 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.044 -17.268 3.720 1.00 0.00 H new ATOM 0 HH TYR A 40 4.394 -17.336 1.977 1.00 0.00 H new ATOM 727 N GLU A 41 1.180 -12.530 6.113 1.00 0.00 N ATOM 728 CA GLU A 41 0.079 -12.300 5.179 1.00 0.00 C ATOM 729 C GLU A 41 -0.119 -10.813 4.890 1.00 0.00 C ATOM 730 O GLU A 41 -0.292 -10.418 3.736 1.00 0.00 O ATOM 731 CB GLU A 41 -1.217 -12.907 5.724 1.00 0.00 C ATOM 732 CG GLU A 41 -1.641 -12.352 7.074 1.00 0.00 C ATOM 733 CD GLU A 41 -2.943 -12.953 7.568 1.00 0.00 C ATOM 734 OE1 GLU A 41 -4.014 -12.423 7.208 1.00 0.00 O ATOM 735 OE2 GLU A 41 -2.890 -13.953 8.314 1.00 0.00 O ATOM 0 H GLU A 41 0.905 -12.974 6.989 1.00 0.00 H new ATOM 0 HA GLU A 41 0.339 -12.789 4.240 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.017 -12.735 5.004 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.092 -13.986 5.810 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.856 -12.545 7.805 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.749 -11.270 7.000 1.00 0.00 H new ATOM 742 N VAL A 42 -0.092 -9.994 5.934 1.00 0.00 N ATOM 743 CA VAL A 42 -0.282 -8.556 5.781 1.00 0.00 C ATOM 744 C VAL A 42 0.885 -7.913 5.036 1.00 0.00 C ATOM 745 O VAL A 42 0.715 -6.895 4.364 1.00 0.00 O ATOM 746 CB VAL A 42 -0.465 -7.859 7.145 1.00 0.00 C ATOM 747 CG1 VAL A 42 -1.518 -8.579 7.973 1.00 0.00 C ATOM 748 CG2 VAL A 42 0.855 -7.775 7.899 1.00 0.00 C ATOM 0 H VAL A 42 0.059 -10.300 6.895 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.191 -8.424 5.194 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.808 -6.841 6.963 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.635 -8.074 8.932 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.469 -8.570 7.440 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.206 -9.610 8.141 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.696 -7.279 8.857 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.241 -8.780 8.070 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.575 -7.206 7.311 1.00 0.00 H new ATOM 758 N ALA A 43 2.069 -8.506 5.156 1.00 0.00 N ATOM 759 CA ALA A 43 3.252 -7.978 4.488 1.00 0.00 C ATOM 760 C ALA A 43 3.265 -8.359 3.012 1.00 0.00 C ATOM 761 O ALA A 43 3.843 -7.654 2.184 1.00 0.00 O ATOM 762 CB ALA A 43 4.513 -8.477 5.172 1.00 0.00 C ATOM 0 H ALA A 43 2.234 -9.348 5.707 1.00 0.00 H new ATOM 0 HA ALA A 43 3.221 -6.891 4.557 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.388 -8.074 4.661 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.517 -8.150 6.212 1.00 0.00 H new ATOM 0 HB3 ALA A 43 4.541 -9.566 5.134 1.00 0.00 H new ATOM 768 N ARG A 44 2.626 -9.477 2.690 1.00 0.00 N ATOM 769 CA ARG A 44 2.562 -9.954 1.313 1.00 0.00 C ATOM 770 C ARG A 44 1.632 -9.081 0.478 1.00 0.00 C ATOM 771 O ARG A 44 1.839 -8.910 -0.724 1.00 0.00 O ATOM 772 CB ARG A 44 2.085 -11.407 1.279 1.00 0.00 C ATOM 773 CG ARG A 44 3.195 -12.422 1.494 1.00 0.00 C ATOM 774 CD ARG A 44 4.204 -12.394 0.356 1.00 0.00 C ATOM 775 NE ARG A 44 3.560 -12.540 -0.947 1.00 0.00 N ATOM 776 CZ ARG A 44 4.139 -12.219 -2.100 1.00 0.00 C ATOM 777 NH1 ARG A 44 5.380 -11.749 -2.119 1.00 0.00 N ATOM 778 NH2 ARG A 44 3.475 -12.371 -3.239 1.00 0.00 N ATOM 0 H ARG A 44 2.144 -10.071 3.364 1.00 0.00 H new ATOM 0 HA ARG A 44 3.563 -9.897 0.886 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.323 -11.548 2.046 1.00 0.00 H new ATOM 0 HB3 ARG A 44 1.609 -11.601 0.318 1.00 0.00 H new ATOM 0 HG2 ARG A 44 3.702 -12.214 2.436 1.00 0.00 H new ATOM 0 HG3 ARG A 44 2.766 -13.420 1.576 1.00 0.00 H new ATOM 0 HD2 ARG A 44 4.757 -11.455 0.384 1.00 0.00 H new ATOM 0 HD3 ARG A 44 4.929 -13.196 0.494 1.00 0.00 H new ATOM 0 HE ARG A 44 2.610 -12.910 -0.974 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.895 -11.632 -1.246 1.00 0.00 H new ATOM 0 HH12 ARG A 44 5.819 -11.504 -3.007 1.00 0.00 H new ATOM 0 HH21 ARG A 44 2.522 -12.734 -3.229 1.00 0.00 H new ATOM 0 HH22 ARG A 44 3.918 -12.125 -4.124 1.00 0.00 H new ATOM 792 N VAL A 45 0.606 -8.534 1.121 1.00 0.00 N ATOM 793 CA VAL A 45 -0.354 -7.679 0.438 1.00 0.00 C ATOM 794 C VAL A 45 0.106 -6.223 0.446 1.00 0.00 C ATOM 795 O VAL A 45 -0.257 -5.442 -0.433 1.00 0.00 O ATOM 796 CB VAL A 45 -1.752 -7.778 1.082 1.00 0.00 C ATOM 797 CG1 VAL A 45 -2.147 -9.233 1.264 1.00 0.00 C ATOM 798 CG2 VAL A 45 -1.791 -7.042 2.414 1.00 0.00 C ATOM 0 H VAL A 45 0.419 -8.668 2.115 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.417 -8.028 -0.593 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.470 -7.303 0.414 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.136 -9.287 1.720 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -2.167 -9.729 0.293 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.422 -9.729 1.910 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.787 -7.127 2.848 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.061 -7.481 3.094 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.553 -5.990 2.256 1.00 0.00 H new ATOM 808 N LEU A 46 0.911 -5.870 1.444 1.00 0.00 N ATOM 809 CA LEU A 46 1.420 -4.509 1.571 1.00 0.00 C ATOM 810 C LEU A 46 2.777 -4.366 0.889 1.00 0.00 C ATOM 811 O LEU A 46 3.300 -3.260 0.750 1.00 0.00 O ATOM 812 CB LEU A 46 1.527 -4.120 3.048 1.00 0.00 C ATOM 813 CG LEU A 46 0.196 -3.991 3.787 1.00 0.00 C ATOM 814 CD1 LEU A 46 0.442 -3.666 5.252 1.00 0.00 C ATOM 815 CD2 LEU A 46 -0.673 -2.925 3.139 1.00 0.00 C ATOM 0 H LEU A 46 1.224 -6.508 2.176 1.00 0.00 H new ATOM 0 HA LEU A 46 0.719 -3.837 1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.137 -4.864 3.560 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.057 -3.170 3.119 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.333 -4.942 3.726 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.513 -3.576 5.770 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.029 -4.463 5.708 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.987 -2.725 5.329 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.617 -2.847 3.679 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.157 -1.966 3.171 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.870 -3.197 2.102 1.00 0.00 H new ATOM 827 N ASN A 47 3.341 -5.496 0.466 1.00 0.00 N ATOM 828 CA ASN A 47 4.637 -5.509 -0.209 1.00 0.00 C ATOM 829 C ASN A 47 5.727 -4.956 0.705 1.00 0.00 C ATOM 830 O ASN A 47 6.673 -4.315 0.248 1.00 0.00 O ATOM 831 CB ASN A 47 4.565 -4.698 -1.507 1.00 0.00 C ATOM 832 CG ASN A 47 5.728 -4.982 -2.439 1.00 0.00 C ATOM 833 OD1 ASN A 47 6.755 -4.142 -2.381 1.00 0.00 O flip ATOM 834 ND2 ASN A 47 5.699 -5.942 -3.210 1.00 0.00 N flip ATOM 0 H ASN A 47 2.919 -6.417 0.580 1.00 0.00 H new ATOM 0 HA ASN A 47 4.889 -6.541 -0.454 1.00 0.00 H new ATOM 0 HB2 ASN A 47 3.630 -4.923 -2.020 1.00 0.00 H new ATOM 0 HB3 ASN A 47 4.549 -3.635 -1.266 1.00 0.00 H new ATOM 0 HD21 ASN A 47 4.890 -6.563 -3.222 1.00 0.00 H new ATOM 0 HD22 ASN A 47 6.484 -6.117 -3.837 1.00 0.00 H new ATOM 841 N LEU A 48 5.587 -5.220 1.999 1.00 0.00 N ATOM 842 CA LEU A 48 6.553 -4.753 2.986 1.00 0.00 C ATOM 843 C LEU A 48 7.182 -5.930 3.724 1.00 0.00 C ATOM 844 O LEU A 48 6.850 -7.086 3.461 1.00 0.00 O ATOM 845 CB LEU A 48 5.875 -3.814 3.988 1.00 0.00 C ATOM 846 CG LEU A 48 4.962 -2.751 3.371 1.00 0.00 C ATOM 847 CD1 LEU A 48 4.362 -1.870 4.455 1.00 0.00 C ATOM 848 CD2 LEU A 48 5.726 -1.908 2.360 1.00 0.00 C ATOM 0 H LEU A 48 4.812 -5.756 2.390 1.00 0.00 H new ATOM 0 HA LEU A 48 7.339 -4.209 2.463 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.289 -4.414 4.684 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.647 -3.312 4.571 1.00 0.00 H new ATOM 0 HG LEU A 48 4.150 -3.258 2.850 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.716 -1.120 3.998 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.778 -2.484 5.140 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.162 -1.374 5.005 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.059 -1.159 1.933 1.00 0.00 H new ATOM 0 HD22 LEU A 48 6.560 -1.411 2.856 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.107 -2.549 1.565 1.00 0.00 H new ATOM 860 N THR A 49 8.095 -5.631 4.642 1.00 0.00 N ATOM 861 CA THR A 49 8.761 -6.669 5.420 1.00 0.00 C ATOM 862 C THR A 49 7.991 -6.958 6.705 1.00 0.00 C ATOM 863 O THR A 49 7.346 -6.070 7.263 1.00 0.00 O ATOM 864 CB THR A 49 10.207 -6.270 5.774 1.00 0.00 C ATOM 865 OG1 THR A 49 10.898 -5.836 4.596 1.00 0.00 O ATOM 866 CG2 THR A 49 10.953 -7.439 6.400 1.00 0.00 C ATOM 0 H THR A 49 8.390 -4.680 4.865 1.00 0.00 H new ATOM 0 HA THR A 49 8.788 -7.566 4.802 1.00 0.00 H new ATOM 0 HB THR A 49 10.168 -5.454 6.495 1.00 0.00 H new ATOM 0 HG1 THR A 49 11.815 -5.583 4.830 1.00 0.00 H new ATOM 0 HG21 THR A 49 11.971 -7.134 6.641 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.442 -7.751 7.311 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.981 -8.271 5.697 1.00 0.00 H new ATOM 874 N GLU A 50 8.062 -8.203 7.166 1.00 0.00 N ATOM 875 CA GLU A 50 7.369 -8.612 8.384 1.00 0.00 C ATOM 876 C GLU A 50 7.756 -7.725 9.564 1.00 0.00 C ATOM 877 O GLU A 50 6.930 -7.435 10.431 1.00 0.00 O ATOM 878 CB GLU A 50 7.687 -10.074 8.705 1.00 0.00 C ATOM 879 CG GLU A 50 7.214 -11.049 7.638 1.00 0.00 C ATOM 880 CD GLU A 50 7.541 -12.491 7.978 1.00 0.00 C ATOM 881 OE1 GLU A 50 6.728 -13.136 8.672 1.00 0.00 O ATOM 882 OE2 GLU A 50 8.610 -12.975 7.549 1.00 0.00 O ATOM 0 H GLU A 50 8.593 -8.947 6.714 1.00 0.00 H new ATOM 0 HA GLU A 50 6.298 -8.504 8.214 1.00 0.00 H new ATOM 0 HB2 GLU A 50 8.764 -10.183 8.833 1.00 0.00 H new ATOM 0 HB3 GLU A 50 7.225 -10.337 9.656 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.137 -10.946 7.509 1.00 0.00 H new ATOM 0 HG3 GLU A 50 7.676 -10.791 6.685 1.00 0.00 H new ATOM 889 N ARG A 51 9.011 -7.295 9.588 1.00 0.00 N ATOM 890 CA ARG A 51 9.512 -6.447 10.663 1.00 0.00 C ATOM 891 C ARG A 51 9.035 -5.007 10.503 1.00 0.00 C ATOM 892 O ARG A 51 8.794 -4.311 11.488 1.00 0.00 O ATOM 893 CB ARG A 51 11.040 -6.484 10.697 1.00 0.00 C ATOM 894 CG ARG A 51 11.610 -7.882 10.875 1.00 0.00 C ATOM 895 CD ARG A 51 13.126 -7.854 10.977 1.00 0.00 C ATOM 896 NE ARG A 51 13.691 -9.192 11.126 1.00 0.00 N ATOM 897 CZ ARG A 51 14.994 -9.436 11.228 1.00 0.00 C ATOM 898 NH1 ARG A 51 15.863 -8.435 11.199 1.00 0.00 N ATOM 899 NH2 ARG A 51 15.428 -10.682 11.357 1.00 0.00 N ATOM 0 H ARG A 51 9.703 -7.520 8.873 1.00 0.00 H new ATOM 0 HA ARG A 51 9.119 -6.835 11.603 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.426 -6.058 9.771 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.393 -5.850 11.511 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.192 -8.335 11.774 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.312 -8.508 10.034 1.00 0.00 H new ATOM 0 HD2 ARG A 51 13.540 -7.383 10.085 1.00 0.00 H new ATOM 0 HD3 ARG A 51 13.420 -7.240 11.828 1.00 0.00 H new ATOM 0 HE ARG A 51 13.050 -9.985 11.153 1.00 0.00 H new ATOM 0 HH11 ARG A 51 15.532 -7.475 11.098 1.00 0.00 H new ATOM 0 HH12 ARG A 51 16.862 -8.625 11.277 1.00 0.00 H new ATOM 0 HH21 ARG A 51 14.762 -11.454 11.378 1.00 0.00 H new ATOM 0 HH22 ARG A 51 16.428 -10.868 11.435 1.00 0.00 H new ATOM 913 N GLN A 52 8.899 -4.563 9.258 1.00 0.00 N ATOM 914 CA GLN A 52 8.458 -3.202 8.975 1.00 0.00 C ATOM 915 C GLN A 52 7.049 -2.951 9.504 1.00 0.00 C ATOM 916 O GLN A 52 6.700 -1.822 9.849 1.00 0.00 O ATOM 917 CB GLN A 52 8.510 -2.928 7.470 1.00 0.00 C ATOM 918 CG GLN A 52 9.924 -2.830 6.920 1.00 0.00 C ATOM 919 CD GLN A 52 10.701 -1.670 7.513 1.00 0.00 C ATOM 920 OE1 GLN A 52 10.667 -0.556 6.992 1.00 0.00 O ATOM 921 NE2 GLN A 52 11.407 -1.928 8.607 1.00 0.00 N ATOM 0 H GLN A 52 9.088 -5.126 8.429 1.00 0.00 H new ATOM 0 HA GLN A 52 9.137 -2.520 9.487 1.00 0.00 H new ATOM 0 HB2 GLN A 52 7.979 -3.722 6.946 1.00 0.00 H new ATOM 0 HB3 GLN A 52 7.981 -1.998 7.260 1.00 0.00 H new ATOM 0 HG2 GLN A 52 10.455 -3.760 7.124 1.00 0.00 H new ATOM 0 HG3 GLN A 52 9.882 -2.718 5.837 1.00 0.00 H new ATOM 0 HE21 GLN A 52 11.406 -2.867 9.005 1.00 0.00 H new ATOM 0 HE22 GLN A 52 11.950 -1.187 9.050 1.00 0.00 H new ATOM 930 N VAL A 53 6.243 -4.006 9.568 1.00 0.00 N ATOM 931 CA VAL A 53 4.872 -3.890 10.054 1.00 0.00 C ATOM 932 C VAL A 53 4.831 -3.681 11.567 1.00 0.00 C ATOM 933 O VAL A 53 4.215 -2.732 12.053 1.00 0.00 O ATOM 934 CB VAL A 53 4.043 -5.138 9.697 1.00 0.00 C ATOM 935 CG1 VAL A 53 2.587 -4.950 10.103 1.00 0.00 C ATOM 936 CG2 VAL A 53 4.153 -5.445 8.210 1.00 0.00 C ATOM 0 H VAL A 53 6.514 -4.949 9.290 1.00 0.00 H new ATOM 0 HA VAL A 53 4.439 -3.019 9.562 1.00 0.00 H new ATOM 0 HB VAL A 53 4.443 -5.987 10.252 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.018 -5.843 9.842 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.528 -4.783 11.179 1.00 0.00 H new ATOM 0 HG13 VAL A 53 2.171 -4.089 9.579 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.561 -6.330 7.976 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.781 -4.597 7.635 1.00 0.00 H new ATOM 0 HG23 VAL A 53 5.196 -5.628 7.952 1.00 0.00 H new ATOM 946 N LYS A 54 5.490 -4.569 12.305 1.00 0.00 N ATOM 947 CA LYS A 54 5.518 -4.483 13.763 1.00 0.00 C ATOM 948 C LYS A 54 6.199 -3.200 14.234 1.00 0.00 C ATOM 949 O LYS A 54 5.718 -2.535 15.152 1.00 0.00 O ATOM 950 CB LYS A 54 6.233 -5.701 14.352 1.00 0.00 C ATOM 951 CG LYS A 54 7.631 -5.917 13.796 1.00 0.00 C ATOM 952 CD LYS A 54 8.285 -7.160 14.380 1.00 0.00 C ATOM 953 CE LYS A 54 8.617 -6.982 15.853 1.00 0.00 C ATOM 954 NZ LYS A 54 9.250 -8.200 16.432 1.00 0.00 N ATOM 0 H LYS A 54 6.012 -5.356 11.919 1.00 0.00 H new ATOM 0 HA LYS A 54 4.486 -4.466 14.115 1.00 0.00 H new ATOM 0 HB2 LYS A 54 6.296 -5.586 15.434 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.634 -6.591 14.160 1.00 0.00 H new ATOM 0 HG2 LYS A 54 7.581 -6.008 12.711 1.00 0.00 H new ATOM 0 HG3 LYS A 54 8.248 -5.045 14.014 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.618 -8.013 14.258 1.00 0.00 H new ATOM 0 HD3 LYS A 54 9.196 -7.386 13.826 1.00 0.00 H new ATOM 0 HE2 LYS A 54 9.289 -6.132 15.973 1.00 0.00 H new ATOM 0 HE3 LYS A 54 7.706 -6.749 16.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 9.461 -8.037 17.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 8.599 -9.006 16.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 10.133 -8.408 15.923 1.00 0.00 H new ATOM 968 N ILE A 55 7.319 -2.856 13.605 1.00 0.00 N ATOM 969 CA ILE A 55 8.064 -1.655 13.969 1.00 0.00 C ATOM 970 C ILE A 55 7.241 -0.395 13.706 1.00 0.00 C ATOM 971 O ILE A 55 7.418 0.623 14.376 1.00 0.00 O ATOM 972 CB ILE A 55 9.399 -1.566 13.197 1.00 0.00 C ATOM 973 CG1 ILE A 55 10.295 -2.755 13.551 1.00 0.00 C ATOM 974 CG2 ILE A 55 10.110 -0.254 13.501 1.00 0.00 C ATOM 975 CD1 ILE A 55 11.542 -2.851 12.697 1.00 0.00 C ATOM 0 H ILE A 55 7.731 -3.392 12.841 1.00 0.00 H new ATOM 0 HA ILE A 55 8.278 -1.724 15.036 1.00 0.00 H new ATOM 0 HB ILE A 55 9.183 -1.597 12.129 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.587 -2.680 14.598 1.00 0.00 H new ATOM 0 HG13 ILE A 55 9.721 -3.676 13.446 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.048 -0.212 12.947 1.00 0.00 H new ATOM 0 HG22 ILE A 55 9.475 0.581 13.204 1.00 0.00 H new ATOM 0 HG23 ILE A 55 10.316 -0.191 14.569 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.128 -3.717 13.005 1.00 0.00 H new ATOM 0 HD12 ILE A 55 11.259 -2.958 11.650 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.138 -1.947 12.821 1.00 0.00 H new ATOM 987 N TRP A 56 6.335 -0.471 12.736 1.00 0.00 N ATOM 988 CA TRP A 56 5.492 0.669 12.388 1.00 0.00 C ATOM 989 C TRP A 56 4.559 1.030 13.539 1.00 0.00 C ATOM 990 O TRP A 56 4.564 2.163 14.022 1.00 0.00 O ATOM 991 CB TRP A 56 4.675 0.368 11.130 1.00 0.00 C ATOM 992 CG TRP A 56 4.120 1.597 10.476 1.00 0.00 C ATOM 993 CD1 TRP A 56 4.689 2.309 9.459 1.00 0.00 C ATOM 994 CD2 TRP A 56 2.892 2.262 10.794 1.00 0.00 C ATOM 995 NE1 TRP A 56 3.890 3.377 9.126 1.00 0.00 N ATOM 996 CE2 TRP A 56 2.781 3.369 9.931 1.00 0.00 C ATOM 997 CE3 TRP A 56 1.873 2.030 11.723 1.00 0.00 C ATOM 998 CZ2 TRP A 56 1.694 4.239 9.970 1.00 0.00 C ATOM 999 CZ3 TRP A 56 0.796 2.895 11.761 1.00 0.00 C ATOM 1000 CH2 TRP A 56 0.713 3.987 10.890 1.00 0.00 C ATOM 0 H TRP A 56 6.166 -1.308 12.178 1.00 0.00 H new ATOM 0 HA TRP A 56 6.145 1.520 12.192 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.304 -0.163 10.415 1.00 0.00 H new ATOM 0 HB3 TRP A 56 3.853 -0.300 11.390 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.629 2.068 8.985 1.00 0.00 H new ATOM 0 HE1 TRP A 56 4.090 4.063 8.398 1.00 0.00 H new ATOM 0 HE3 TRP A 56 1.927 1.189 12.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 1.628 5.082 9.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 0.004 2.725 12.476 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -0.142 4.644 10.945 1.00 0.00 H new ATOM 1011 N PHE A 57 3.761 0.061 13.976 1.00 0.00 N ATOM 1012 CA PHE A 57 2.819 0.279 15.068 1.00 0.00 C ATOM 1013 C PHE A 57 3.548 0.619 16.365 1.00 0.00 C ATOM 1014 O PHE A 57 3.061 1.414 17.169 1.00 0.00 O ATOM 1015 CB PHE A 57 1.943 -0.958 15.271 1.00 0.00 C ATOM 1016 CG PHE A 57 1.025 -1.242 14.116 1.00 0.00 C ATOM 1017 CD1 PHE A 57 -0.090 -0.449 13.892 1.00 0.00 C ATOM 1018 CD2 PHE A 57 1.276 -2.299 13.257 1.00 0.00 C ATOM 1019 CE1 PHE A 57 -0.937 -0.707 12.832 1.00 0.00 C ATOM 1020 CE2 PHE A 57 0.430 -2.561 12.195 1.00 0.00 C ATOM 1021 CZ PHE A 57 -0.678 -1.764 11.982 1.00 0.00 C ATOM 0 H PHE A 57 3.748 -0.883 13.590 1.00 0.00 H new ATOM 0 HA PHE A 57 2.186 1.125 14.799 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.584 -1.824 15.436 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.347 -0.826 16.174 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -0.298 0.379 14.553 1.00 0.00 H new ATOM 0 HD2 PHE A 57 2.141 -2.925 13.418 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -1.802 -0.082 12.668 1.00 0.00 H new ATOM 0 HE2 PHE A 57 0.635 -3.389 11.532 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.340 -1.967 11.153 1.00 0.00 H new ATOM 1031 N GLN A 58 4.714 0.012 16.563 1.00 0.00 N ATOM 1032 CA GLN A 58 5.505 0.254 17.766 1.00 0.00 C ATOM 1033 C GLN A 58 5.875 1.726 17.883 1.00 0.00 C ATOM 1034 O GLN A 58 5.587 2.369 18.891 1.00 0.00 O ATOM 1035 CB GLN A 58 6.778 -0.594 17.747 1.00 0.00 C ATOM 1036 CG GLN A 58 7.529 -0.593 19.069 1.00 0.00 C ATOM 1037 CD GLN A 58 8.752 -1.488 19.044 1.00 0.00 C ATOM 1038 OE1 GLN A 58 9.849 -1.050 18.693 1.00 0.00 O ATOM 1039 NE2 GLN A 58 8.570 -2.749 19.417 1.00 0.00 N ATOM 0 H GLN A 58 5.132 -0.649 15.908 1.00 0.00 H new ATOM 0 HA GLN A 58 4.900 -0.026 18.628 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.517 -1.620 17.487 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.439 -0.225 16.963 1.00 0.00 H new ATOM 0 HG2 GLN A 58 7.833 0.426 19.309 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.859 -0.921 19.864 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.644 -3.068 19.700 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.357 -3.398 19.421 1.00 0.00 H new ATOM 1048 N ASN A 59 6.514 2.247 16.840 1.00 0.00 N ATOM 1049 CA ASN A 59 6.934 3.643 16.811 1.00 0.00 C ATOM 1050 C ASN A 59 5.778 4.575 17.155 1.00 0.00 C ATOM 1051 O ASN A 59 5.935 5.506 17.942 1.00 0.00 O ATOM 1052 CB ASN A 59 7.493 3.993 15.433 1.00 0.00 C ATOM 1053 CG ASN A 59 8.816 3.307 15.155 1.00 0.00 C ATOM 1054 OD1 ASN A 59 9.588 3.025 16.073 1.00 0.00 O ATOM 1055 ND2 ASN A 59 9.084 3.033 13.884 1.00 0.00 N ATOM 0 H ASN A 59 6.753 1.720 16.000 1.00 0.00 H new ATOM 0 HA ASN A 59 7.713 3.777 17.562 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.771 3.708 14.668 1.00 0.00 H new ATOM 0 HB3 ASN A 59 7.624 5.073 15.361 1.00 0.00 H new ATOM 0 HD21 ASN A 59 9.959 2.571 13.635 1.00 0.00 H new ATOM 0 HD22 ASN A 59 8.415 3.285 13.156 1.00 0.00 H new ATOM 1062 N ARG A 60 4.621 4.320 16.557 1.00 0.00 N ATOM 1063 CA ARG A 60 3.439 5.140 16.799 1.00 0.00 C ATOM 1064 C ARG A 60 3.045 5.119 18.276 1.00 0.00 C ATOM 1065 O ARG A 60 2.414 6.052 18.772 1.00 0.00 O ATOM 1066 CB ARG A 60 2.272 4.656 15.936 1.00 0.00 C ATOM 1067 CG ARG A 60 1.019 5.507 16.071 1.00 0.00 C ATOM 1068 CD ARG A 60 -0.095 5.004 15.167 1.00 0.00 C ATOM 1069 NE ARG A 60 -1.298 5.826 15.270 1.00 0.00 N ATOM 1070 CZ ARG A 60 -2.360 5.683 14.483 1.00 0.00 C ATOM 1071 NH1 ARG A 60 -2.368 4.753 13.536 1.00 0.00 N ATOM 1072 NH2 ARG A 60 -3.415 6.470 14.642 1.00 0.00 N ATOM 0 H ARG A 60 4.475 3.553 15.901 1.00 0.00 H new ATOM 0 HA ARG A 60 3.681 6.167 16.527 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.583 4.646 14.891 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.033 3.628 16.207 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.681 5.497 17.107 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.252 6.542 15.822 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.252 4.998 14.134 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.337 3.974 15.429 1.00 0.00 H new ATOM 0 HE ARG A 60 -1.325 6.551 15.987 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -1.558 4.146 13.411 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.184 4.645 12.934 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -3.412 7.186 15.369 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.229 6.360 14.038 1.00 0.00 H new ATOM 1086 N ARG A 61 3.419 4.049 18.971 1.00 0.00 N ATOM 1087 CA ARG A 61 3.104 3.909 20.391 1.00 0.00 C ATOM 1088 C ARG A 61 4.131 4.632 21.266 1.00 0.00 C ATOM 1089 O ARG A 61 3.786 5.544 22.017 1.00 0.00 O ATOM 1090 CB ARG A 61 3.038 2.427 20.773 1.00 0.00 C ATOM 1091 CG ARG A 61 2.421 2.166 22.140 1.00 0.00 C ATOM 1092 CD ARG A 61 3.456 2.246 23.253 1.00 0.00 C ATOM 1093 NE ARG A 61 2.885 1.915 24.555 1.00 0.00 N ATOM 1094 CZ ARG A 61 3.610 1.736 25.656 1.00 0.00 C ATOM 1095 NH1 ARG A 61 4.930 1.855 25.612 1.00 0.00 N ATOM 1096 NH2 ARG A 61 3.014 1.438 26.802 1.00 0.00 N ATOM 0 H ARG A 61 3.940 3.266 18.576 1.00 0.00 H new ATOM 0 HA ARG A 61 2.131 4.369 20.565 1.00 0.00 H new ATOM 0 HB2 ARG A 61 2.461 1.893 20.018 1.00 0.00 H new ATOM 0 HB3 ARG A 61 4.046 2.013 20.756 1.00 0.00 H new ATOM 0 HG2 ARG A 61 1.630 2.893 22.326 1.00 0.00 H new ATOM 0 HG3 ARG A 61 1.956 1.180 22.146 1.00 0.00 H new ATOM 0 HD2 ARG A 61 4.278 1.564 23.034 1.00 0.00 H new ATOM 0 HD3 ARG A 61 3.876 3.251 23.286 1.00 0.00 H new ATOM 0 HE ARG A 61 1.872 1.815 24.625 1.00 0.00 H new ATOM 0 HH11 ARG A 61 5.392 2.084 24.732 1.00 0.00 H new ATOM 0 HH12 ARG A 61 5.483 1.717 26.458 1.00 0.00 H new ATOM 0 HH21 ARG A 61 1.999 1.346 26.840 1.00 0.00 H new ATOM 0 HH22 ARG A 61 3.571 1.301 27.646 1.00 0.00 H new ATOM 1110 N MET A 62 5.390 4.216 21.161 1.00 0.00 N ATOM 1111 CA MET A 62 6.468 4.805 21.956 1.00 0.00 C ATOM 1112 C MET A 62 6.625 6.305 21.705 1.00 0.00 C ATOM 1113 O MET A 62 7.046 7.041 22.597 1.00 0.00 O ATOM 1114 CB MET A 62 7.792 4.090 21.675 1.00 0.00 C ATOM 1115 CG MET A 62 8.020 3.773 20.206 1.00 0.00 C ATOM 1116 SD MET A 62 9.713 3.257 19.860 1.00 0.00 S ATOM 1117 CE MET A 62 9.848 1.804 20.898 1.00 0.00 C ATOM 0 H MET A 62 5.691 3.472 20.532 1.00 0.00 H new ATOM 0 HA MET A 62 6.197 4.674 23.004 1.00 0.00 H new ATOM 0 HB2 MET A 62 8.613 4.711 22.034 1.00 0.00 H new ATOM 0 HB3 MET A 62 7.821 3.162 22.246 1.00 0.00 H new ATOM 0 HG2 MET A 62 7.334 2.984 19.898 1.00 0.00 H new ATOM 0 HG3 MET A 62 7.783 4.653 19.608 1.00 0.00 H new ATOM 0 HE1 MET A 62 10.400 1.028 20.368 1.00 0.00 H new ATOM 0 HE2 MET A 62 10.375 2.061 21.817 1.00 0.00 H new ATOM 0 HE3 MET A 62 8.851 1.437 21.142 1.00 0.00 H new ATOM 1127 N LYS A 63 6.290 6.757 20.499 1.00 0.00 N ATOM 1128 CA LYS A 63 6.413 8.176 20.167 1.00 0.00 C ATOM 1129 C LYS A 63 5.564 9.021 21.110 1.00 0.00 C ATOM 1130 O LYS A 63 5.955 10.123 21.496 1.00 0.00 O ATOM 1131 CB LYS A 63 6.004 8.438 18.714 1.00 0.00 C ATOM 1132 CG LYS A 63 4.521 8.233 18.449 1.00 0.00 C ATOM 1133 CD LYS A 63 4.139 8.628 17.029 1.00 0.00 C ATOM 1134 CE LYS A 63 4.346 10.114 16.782 1.00 0.00 C ATOM 1135 NZ LYS A 63 3.840 10.532 15.445 1.00 0.00 N ATOM 0 H LYS A 63 5.936 6.171 19.743 1.00 0.00 H new ATOM 0 HA LYS A 63 7.459 8.458 20.285 1.00 0.00 H new ATOM 0 HB2 LYS A 63 6.273 9.460 18.449 1.00 0.00 H new ATOM 0 HB3 LYS A 63 6.575 7.778 18.061 1.00 0.00 H new ATOM 0 HG2 LYS A 63 4.263 7.187 18.617 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.940 8.822 19.159 1.00 0.00 H new ATOM 0 HD2 LYS A 63 4.736 8.055 16.319 1.00 0.00 H new ATOM 0 HD3 LYS A 63 3.095 8.371 16.849 1.00 0.00 H new ATOM 0 HE2 LYS A 63 3.836 10.685 17.558 1.00 0.00 H new ATOM 0 HE3 LYS A 63 5.407 10.350 16.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 4.000 11.552 15.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 4.344 10.006 14.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.822 10.331 15.381 1.00 0.00 H new