USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 268 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 44 ASN :FLIP amide:sc= -2.27! C(o=-13!,f=-10!) USER MOD Set 1.2: A 54 GLN : amide:sc= -8.01! C(o=-10!,f=-15!) USER MOD Single : A 22 MET CE :methyl 165:sc= -4.65! (180deg=-5.88!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -124:sc= -0.299 (180deg=-2.84!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 32 MET CE :methyl -171:sc= 0 (180deg=-0.0737) USER MOD Single : A 34 TYR OH : rot -81:sc= 0.757 USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 91:sc= -0.58 USER MOD ----------------------------------------------------------------- ATOM 304 N ALA A 21 -7.039 2.715 3.186 1.00 0.00 N ATOM 305 CA ALA A 21 -6.105 1.687 2.761 1.00 0.00 C ATOM 306 C ALA A 21 -6.228 0.477 3.690 1.00 0.00 C ATOM 307 O ALA A 21 -6.566 -0.619 3.246 1.00 0.00 O ATOM 308 CB ALA A 21 -4.688 2.262 2.737 1.00 0.00 C ATOM 0 HA ALA A 21 -6.337 1.352 1.750 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.988 1.490 2.418 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.647 3.100 2.041 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.418 2.607 3.735 1.00 0.00 H new ATOM 314 N MET A 22 -5.946 0.717 4.962 1.00 0.00 N ATOM 315 CA MET A 22 -6.020 -0.339 5.957 1.00 0.00 C ATOM 316 C MET A 22 -7.326 -1.125 5.825 1.00 0.00 C ATOM 317 O MET A 22 -7.318 -2.355 5.839 1.00 0.00 O ATOM 318 CB MET A 22 -5.931 0.272 7.357 1.00 0.00 C ATOM 319 CG MET A 22 -4.475 0.526 7.752 1.00 0.00 C ATOM 320 SD MET A 22 -4.194 -0.013 9.430 1.00 0.00 S ATOM 321 CE MET A 22 -3.903 -1.752 9.152 1.00 0.00 C ATOM 0 H MET A 22 -5.666 1.628 5.326 1.00 0.00 H new ATOM 0 HA MET A 22 -5.187 -1.024 5.796 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.488 1.209 7.385 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.396 -0.398 8.080 1.00 0.00 H new ATOM 0 HG2 MET A 22 -3.808 -0.006 7.074 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.244 1.587 7.659 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.453 -2.193 10.042 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.849 -2.250 8.939 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.228 -1.877 8.305 1.00 0.00 H new ATOM 331 N ASP A 23 -8.416 -0.383 5.700 1.00 0.00 N ATOM 332 CA ASP A 23 -9.727 -0.996 5.566 1.00 0.00 C ATOM 333 C ASP A 23 -9.746 -1.880 4.318 1.00 0.00 C ATOM 334 O ASP A 23 -10.306 -2.975 4.337 1.00 0.00 O ATOM 335 CB ASP A 23 -10.818 0.065 5.411 1.00 0.00 C ATOM 336 CG ASP A 23 -11.701 0.270 6.643 1.00 0.00 C ATOM 337 OD1 ASP A 23 -11.419 -0.398 7.661 1.00 0.00 O ATOM 338 OD2 ASP A 23 -12.639 1.090 6.539 1.00 0.00 O ATOM 0 H ASP A 23 -8.419 0.637 5.689 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.919 -1.582 6.465 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.347 1.015 5.158 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.453 -0.209 4.569 1.00 0.00 H new ATOM 343 N ASP A 24 -9.128 -1.372 3.262 1.00 0.00 N ATOM 344 CA ASP A 24 -9.067 -2.102 2.007 1.00 0.00 C ATOM 345 C ASP A 24 -8.396 -3.457 2.243 1.00 0.00 C ATOM 346 O ASP A 24 -8.930 -4.494 1.851 1.00 0.00 O ATOM 347 CB ASP A 24 -8.243 -1.342 0.967 1.00 0.00 C ATOM 348 CG ASP A 24 -8.940 -1.126 -0.378 1.00 0.00 C ATOM 349 OD1 ASP A 24 -10.149 -1.439 -0.448 1.00 0.00 O ATOM 350 OD2 ASP A 24 -8.249 -0.653 -1.306 1.00 0.00 O ATOM 0 H ASP A 24 -8.665 -0.463 3.250 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.086 -2.226 1.639 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.973 -0.370 1.379 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.314 -1.885 0.795 1.00 0.00 H new ATOM 355 N PHE A 25 -7.237 -3.405 2.881 1.00 0.00 N ATOM 356 CA PHE A 25 -6.488 -4.615 3.173 1.00 0.00 C ATOM 357 C PHE A 25 -7.296 -5.558 4.067 1.00 0.00 C ATOM 358 O PHE A 25 -7.263 -6.774 3.882 1.00 0.00 O ATOM 359 CB PHE A 25 -5.221 -4.188 3.917 1.00 0.00 C ATOM 360 CG PHE A 25 -4.224 -3.412 3.054 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.919 -3.853 1.804 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.643 -2.281 3.537 1.00 0.00 C ATOM 363 CE1 PHE A 25 -2.994 -3.133 1.003 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.718 -1.560 2.736 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.413 -2.001 1.486 1.00 0.00 C ATOM 0 H PHE A 25 -6.798 -2.543 3.204 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.258 -5.143 2.247 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.504 -3.572 4.771 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.728 -5.076 4.314 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.381 -4.751 1.421 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.885 -1.931 4.530 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.751 -3.483 0.011 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.257 -0.662 3.119 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.710 -1.453 0.877 1.00 0.00 H new ATOM 375 N LYS A 26 -8.003 -4.962 5.015 1.00 0.00 N ATOM 376 CA LYS A 26 -8.819 -5.733 5.938 1.00 0.00 C ATOM 377 C LYS A 26 -9.825 -6.570 5.145 1.00 0.00 C ATOM 378 O LYS A 26 -9.953 -7.772 5.371 1.00 0.00 O ATOM 379 CB LYS A 26 -9.466 -4.816 6.977 1.00 0.00 C ATOM 380 CG LYS A 26 -8.548 -4.623 8.186 1.00 0.00 C ATOM 381 CD LYS A 26 -8.231 -5.963 8.853 1.00 0.00 C ATOM 382 CE LYS A 26 -8.049 -5.794 10.362 1.00 0.00 C ATOM 383 NZ LYS A 26 -8.662 -6.929 11.088 1.00 0.00 N ATOM 0 H LYS A 26 -8.028 -3.953 5.164 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.200 -6.429 6.504 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.687 -3.849 6.526 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.416 -5.241 7.301 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.622 -4.141 7.871 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.024 -3.958 8.906 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.037 -6.670 8.657 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.324 -6.384 8.419 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.987 -5.732 10.602 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.504 -4.858 10.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.530 -6.799 12.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.679 -6.970 10.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.209 -7.817 10.791 1.00 0.00 H new ATOM 397 N THR A 27 -10.513 -5.901 4.231 1.00 0.00 N ATOM 398 CA THR A 27 -11.504 -6.568 3.404 1.00 0.00 C ATOM 399 C THR A 27 -10.820 -7.490 2.392 1.00 0.00 C ATOM 400 O THR A 27 -11.315 -8.579 2.105 1.00 0.00 O ATOM 401 CB THR A 27 -12.377 -5.493 2.753 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.631 -5.615 3.420 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.700 -5.807 1.291 1.00 0.00 C ATOM 0 H THR A 27 -10.404 -4.904 4.045 1.00 0.00 H new ATOM 0 HA THR A 27 -12.148 -7.213 4.001 1.00 0.00 H new ATOM 0 HB THR A 27 -11.872 -4.529 2.814 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.258 -4.953 3.061 1.00 0.00 H new ATOM 0 HG21 THR A 27 -13.321 -5.013 0.877 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.774 -5.877 0.721 1.00 0.00 H new ATOM 0 HG23 THR A 27 -13.235 -6.755 1.232 1.00 0.00 H new ATOM 411 N MET A 28 -9.693 -7.019 1.878 1.00 0.00 N ATOM 412 CA MET A 28 -8.936 -7.787 0.905 1.00 0.00 C ATOM 413 C MET A 28 -8.410 -9.085 1.520 1.00 0.00 C ATOM 414 O MET A 28 -8.559 -10.158 0.937 1.00 0.00 O ATOM 415 CB MET A 28 -7.762 -6.950 0.395 1.00 0.00 C ATOM 416 CG MET A 28 -8.253 -5.772 -0.448 1.00 0.00 C ATOM 417 SD MET A 28 -7.999 -6.113 -2.181 1.00 0.00 S ATOM 418 CE MET A 28 -6.215 -6.136 -2.234 1.00 0.00 C ATOM 0 H MET A 28 -9.286 -6.115 2.117 1.00 0.00 H new ATOM 0 HA MET A 28 -9.598 -8.042 0.077 1.00 0.00 H new ATOM 0 HB2 MET A 28 -7.181 -6.580 1.240 1.00 0.00 H new ATOM 0 HB3 MET A 28 -7.097 -7.575 -0.200 1.00 0.00 H new ATOM 0 HG2 MET A 28 -9.311 -5.593 -0.256 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.719 -4.865 -0.166 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.864 -5.415 -2.972 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.818 -5.874 -1.253 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.872 -7.133 -2.509 1.00 0.00 H new ATOM 428 N PHE A 29 -7.805 -8.945 2.690 1.00 0.00 N ATOM 429 CA PHE A 29 -7.255 -10.093 3.391 1.00 0.00 C ATOM 430 C PHE A 29 -7.696 -10.104 4.856 1.00 0.00 C ATOM 431 O PHE A 29 -7.141 -9.380 5.681 1.00 0.00 O ATOM 432 CB PHE A 29 -5.732 -9.967 3.330 1.00 0.00 C ATOM 433 CG PHE A 29 -5.160 -10.005 1.911 1.00 0.00 C ATOM 434 CD1 PHE A 29 -5.348 -8.950 1.074 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.465 -11.094 1.488 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.817 -8.985 -0.242 1.00 0.00 C ATOM 437 CE2 PHE A 29 -3.934 -11.130 0.171 1.00 0.00 C ATOM 438 CZ PHE A 29 -4.122 -10.075 -0.666 1.00 0.00 C ATOM 0 H PHE A 29 -7.683 -8.054 3.171 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.606 -11.015 2.927 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.436 -9.032 3.805 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.287 -10.775 3.912 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.901 -8.086 1.410 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.317 -11.932 2.153 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.965 -8.147 -0.907 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.381 -11.995 -0.165 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.719 -10.102 -1.668 1.00 0.00 H new ATOM 448 N PRO A 30 -8.717 -10.956 5.143 1.00 0.00 N ATOM 449 CA PRO A 30 -9.239 -11.071 6.494 1.00 0.00 C ATOM 450 C PRO A 30 -8.281 -11.863 7.386 1.00 0.00 C ATOM 451 O PRO A 30 -8.150 -11.572 8.574 1.00 0.00 O ATOM 452 CB PRO A 30 -10.594 -11.740 6.337 1.00 0.00 C ATOM 453 CG PRO A 30 -10.579 -12.394 4.964 1.00 0.00 C ATOM 454 CD PRO A 30 -9.398 -11.830 4.192 1.00 0.00 C ATOM 0 HA PRO A 30 -9.342 -10.105 6.989 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.757 -12.480 7.120 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.401 -11.011 6.414 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.492 -13.476 5.058 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.511 -12.194 4.436 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -8.739 -12.624 3.841 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.728 -11.277 3.312 1.00 0.00 H new ATOM 462 N ASN A 31 -7.635 -12.848 6.779 1.00 0.00 N ATOM 463 CA ASN A 31 -6.693 -13.684 7.504 1.00 0.00 C ATOM 464 C ASN A 31 -5.494 -12.838 7.936 1.00 0.00 C ATOM 465 O ASN A 31 -4.820 -13.162 8.912 1.00 0.00 O ATOM 466 CB ASN A 31 -6.176 -14.822 6.622 1.00 0.00 C ATOM 467 CG ASN A 31 -7.318 -15.742 6.187 1.00 0.00 C ATOM 468 OD1 ASN A 31 -8.233 -16.037 6.939 1.00 0.00 O ATOM 469 ND2 ASN A 31 -7.215 -16.178 4.935 1.00 0.00 N ATOM 0 H ASN A 31 -7.745 -13.086 5.793 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.209 -14.103 8.368 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.682 -14.409 5.742 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.428 -15.398 7.167 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.928 -16.798 4.551 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.423 -15.893 4.359 1.00 0.00 H new ATOM 476 N MET A 32 -5.265 -11.769 7.187 1.00 0.00 N ATOM 477 CA MET A 32 -4.159 -10.873 7.481 1.00 0.00 C ATOM 478 C MET A 32 -4.335 -10.214 8.850 1.00 0.00 C ATOM 479 O MET A 32 -5.454 -10.098 9.348 1.00 0.00 O ATOM 480 CB MET A 32 -4.077 -9.793 6.400 1.00 0.00 C ATOM 481 CG MET A 32 -2.719 -9.824 5.696 1.00 0.00 C ATOM 482 SD MET A 32 -2.755 -10.996 4.351 1.00 0.00 S ATOM 483 CE MET A 32 -1.698 -12.269 5.020 1.00 0.00 C ATOM 0 H MET A 32 -5.826 -11.503 6.378 1.00 0.00 H new ATOM 0 HA MET A 32 -3.238 -11.456 7.496 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.873 -9.943 5.670 1.00 0.00 H new ATOM 0 HB3 MET A 32 -4.236 -8.812 6.848 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.473 -8.832 5.318 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.938 -10.097 6.406 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.481 -13.006 4.246 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.766 -11.823 5.367 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.200 -12.757 5.855 1.00 0.00 H new ATOM 493 N ASP A 33 -3.214 -9.799 9.420 1.00 0.00 N ATOM 494 CA ASP A 33 -3.230 -9.155 10.723 1.00 0.00 C ATOM 495 C ASP A 33 -2.990 -7.654 10.547 1.00 0.00 C ATOM 496 O ASP A 33 -2.098 -7.248 9.804 1.00 0.00 O ATOM 497 CB ASP A 33 -2.126 -9.709 11.625 1.00 0.00 C ATOM 498 CG ASP A 33 -2.609 -10.292 12.955 1.00 0.00 C ATOM 499 OD1 ASP A 33 -3.111 -11.436 12.923 1.00 0.00 O ATOM 500 OD2 ASP A 33 -2.465 -9.580 13.972 1.00 0.00 O ATOM 0 H ASP A 33 -2.288 -9.896 9.004 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.200 -9.346 11.183 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.587 -10.484 11.080 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.413 -8.911 11.833 1.00 0.00 H new ATOM 505 N TYR A 34 -3.801 -6.872 11.244 1.00 0.00 N ATOM 506 CA TYR A 34 -3.688 -5.425 11.174 1.00 0.00 C ATOM 507 C TYR A 34 -2.228 -4.983 11.293 1.00 0.00 C ATOM 508 O TYR A 34 -1.843 -3.946 10.756 1.00 0.00 O ATOM 509 CB TYR A 34 -4.472 -4.882 12.371 1.00 0.00 C ATOM 510 CG TYR A 34 -4.863 -3.409 12.242 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.866 -3.035 11.370 1.00 0.00 C ATOM 512 CD2 TYR A 34 -4.214 -2.454 12.997 1.00 0.00 C ATOM 513 CE1 TYR A 34 -6.234 -1.648 11.249 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.582 -1.067 12.876 1.00 0.00 C ATOM 515 CZ TYR A 34 -5.574 -0.733 12.008 1.00 0.00 C ATOM 516 OH TYR A 34 -5.922 0.577 11.893 1.00 0.00 O ATOM 0 H TYR A 34 -4.539 -7.213 11.860 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.070 -5.056 10.222 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.376 -5.477 12.500 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.874 -5.011 13.273 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.374 -3.782 10.779 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.430 -2.747 13.679 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -7.017 -1.341 10.571 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.082 -0.310 13.461 1.00 0.00 H new ATOM 0 HH TYR A 34 -5.491 0.962 11.101 1.00 0.00 H new ATOM 526 N ASP A 35 -1.454 -5.793 12.001 1.00 0.00 N ATOM 527 CA ASP A 35 -0.045 -5.499 12.198 1.00 0.00 C ATOM 528 C ASP A 35 0.726 -5.838 10.921 1.00 0.00 C ATOM 529 O ASP A 35 1.455 -5.001 10.390 1.00 0.00 O ATOM 530 CB ASP A 35 0.539 -6.335 13.338 1.00 0.00 C ATOM 531 CG ASP A 35 2.061 -6.490 13.314 1.00 0.00 C ATOM 532 OD1 ASP A 35 2.740 -5.455 13.485 1.00 0.00 O ATOM 533 OD2 ASP A 35 2.511 -7.641 13.125 1.00 0.00 O ATOM 0 H ASP A 35 -1.776 -6.653 12.445 1.00 0.00 H new ATOM 0 HA ASP A 35 0.047 -4.441 12.443 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.250 -5.881 14.286 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.088 -7.327 13.309 1.00 0.00 H new ATOM 538 N ILE A 36 0.539 -7.067 10.464 1.00 0.00 N ATOM 539 CA ILE A 36 1.207 -7.528 9.258 1.00 0.00 C ATOM 540 C ILE A 36 0.930 -6.545 8.119 1.00 0.00 C ATOM 541 O ILE A 36 1.859 -6.005 7.520 1.00 0.00 O ATOM 542 CB ILE A 36 0.804 -8.969 8.939 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.968 -9.869 10.166 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.578 -9.500 7.731 1.00 0.00 C ATOM 545 CD1 ILE A 36 2.319 -9.631 10.844 1.00 0.00 C ATOM 0 H ILE A 36 -0.066 -7.759 10.907 1.00 0.00 H new ATOM 0 HA ILE A 36 2.287 -7.549 9.405 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.253 -8.977 8.673 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.162 -9.675 10.874 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.886 -10.914 9.868 1.00 0.00 H new ATOM 0 HG21 ILE A 36 1.273 -10.526 7.526 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.367 -8.878 6.861 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.647 -9.475 7.944 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.410 -10.283 11.713 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.123 -9.849 10.141 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.388 -8.591 11.162 1.00 0.00 H new ATOM 557 N ILE A 37 -0.353 -6.342 7.854 1.00 0.00 N ATOM 558 CA ILE A 37 -0.764 -5.434 6.798 1.00 0.00 C ATOM 559 C ILE A 37 0.124 -4.188 6.827 1.00 0.00 C ATOM 560 O ILE A 37 0.853 -3.918 5.874 1.00 0.00 O ATOM 561 CB ILE A 37 -2.259 -5.126 6.908 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.099 -6.320 6.452 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.613 -3.850 6.142 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.354 -6.469 7.315 1.00 0.00 C ATOM 0 H ILE A 37 -1.121 -6.791 8.353 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.628 -5.900 5.822 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.495 -4.948 7.957 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.384 -6.191 5.408 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.504 -7.231 6.509 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.681 -3.654 6.236 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.052 -3.011 6.554 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.358 -3.975 5.090 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.933 -7.325 6.970 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.065 -6.622 8.355 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.959 -5.566 7.236 1.00 0.00 H new ATOM 576 N GLU A 38 0.035 -3.463 7.932 1.00 0.00 N ATOM 577 CA GLU A 38 0.821 -2.252 8.098 1.00 0.00 C ATOM 578 C GLU A 38 2.313 -2.569 7.984 1.00 0.00 C ATOM 579 O GLU A 38 3.057 -1.844 7.326 1.00 0.00 O ATOM 580 CB GLU A 38 0.505 -1.572 9.432 1.00 0.00 C ATOM 581 CG GLU A 38 -0.914 -1.000 9.434 1.00 0.00 C ATOM 582 CD GLU A 38 -0.954 0.363 10.128 1.00 0.00 C ATOM 583 OE1 GLU A 38 -0.042 1.170 9.847 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.897 0.567 10.923 1.00 0.00 O ATOM 0 H GLU A 38 -0.569 -3.691 8.721 1.00 0.00 H new ATOM 0 HA GLU A 38 0.555 -1.557 7.302 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.612 -2.290 10.245 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.223 -0.773 9.616 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.272 -0.901 8.409 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.588 -1.690 9.941 1.00 0.00 H new ATOM 591 N CYS A 39 2.707 -3.654 8.636 1.00 0.00 N ATOM 592 CA CYS A 39 4.097 -4.075 8.616 1.00 0.00 C ATOM 593 C CYS A 39 4.607 -3.982 7.176 1.00 0.00 C ATOM 594 O CYS A 39 5.608 -3.319 6.910 1.00 0.00 O ATOM 595 CB CYS A 39 4.270 -5.482 9.192 1.00 0.00 C ATOM 596 SG CYS A 39 5.542 -5.467 10.508 1.00 0.00 S ATOM 0 H CYS A 39 2.087 -4.254 9.181 1.00 0.00 H new ATOM 0 HA CYS A 39 4.688 -3.417 9.253 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.322 -5.838 9.595 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.560 -6.174 8.402 1.00 0.00 H new ATOM 0 HG CYS A 39 5.680 -6.666 10.992 1.00 0.00 H new ATOM 602 N VAL A 40 3.895 -4.656 6.285 1.00 0.00 N ATOM 603 CA VAL A 40 4.262 -4.657 4.879 1.00 0.00 C ATOM 604 C VAL A 40 4.232 -3.223 4.347 1.00 0.00 C ATOM 605 O VAL A 40 5.181 -2.774 3.707 1.00 0.00 O ATOM 606 CB VAL A 40 3.346 -5.604 4.100 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.852 -5.802 2.670 1.00 0.00 C ATOM 608 CG2 VAL A 40 3.202 -6.945 4.822 1.00 0.00 C ATOM 0 H VAL A 40 3.065 -5.205 6.509 1.00 0.00 H new ATOM 0 HA VAL A 40 5.278 -5.030 4.750 1.00 0.00 H new ATOM 0 HB VAL A 40 2.358 -5.146 4.045 1.00 0.00 H new ATOM 0 HG11 VAL A 40 3.184 -6.479 2.138 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.878 -4.841 2.157 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.855 -6.228 2.695 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.546 -7.599 4.247 1.00 0.00 H new ATOM 0 HG22 VAL A 40 4.182 -7.411 4.922 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.775 -6.781 5.811 1.00 0.00 H new ATOM 618 N LEU A 41 3.130 -2.543 4.632 1.00 0.00 N ATOM 619 CA LEU A 41 2.964 -1.169 4.190 1.00 0.00 C ATOM 620 C LEU A 41 4.264 -0.399 4.433 1.00 0.00 C ATOM 621 O LEU A 41 4.811 0.206 3.513 1.00 0.00 O ATOM 622 CB LEU A 41 1.741 -0.537 4.857 1.00 0.00 C ATOM 623 CG LEU A 41 0.384 -0.897 4.249 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.758 -0.247 5.032 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.336 -0.539 2.763 1.00 0.00 C ATOM 0 H LEU A 41 2.344 -2.918 5.163 1.00 0.00 H new ATOM 0 HA LEU A 41 2.768 -1.134 3.118 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.734 -0.827 5.908 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.855 0.547 4.826 1.00 0.00 H new ATOM 0 HG LEU A 41 0.252 -1.976 4.324 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.711 -0.519 4.579 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.735 -0.595 6.065 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.643 0.837 5.011 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.639 -0.805 2.356 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.500 0.532 2.641 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.113 -1.088 2.231 1.00 0.00 H new ATOM 637 N ARG A 42 4.720 -0.447 5.676 1.00 0.00 N ATOM 638 CA ARG A 42 5.945 0.239 6.051 1.00 0.00 C ATOM 639 C ARG A 42 7.159 -0.492 5.474 1.00 0.00 C ATOM 640 O ARG A 42 8.034 0.130 4.872 1.00 0.00 O ATOM 641 CB ARG A 42 6.084 0.325 7.572 1.00 0.00 C ATOM 642 CG ARG A 42 4.777 0.789 8.217 1.00 0.00 C ATOM 643 CD ARG A 42 5.047 1.789 9.343 1.00 0.00 C ATOM 644 NE ARG A 42 3.782 2.128 10.032 1.00 0.00 N ATOM 645 CZ ARG A 42 3.711 2.592 11.288 1.00 0.00 C ATOM 646 NH1 ARG A 42 4.832 2.775 11.998 1.00 0.00 N ATOM 647 NH2 ARG A 42 2.519 2.873 11.832 1.00 0.00 N ATOM 0 H ARG A 42 4.263 -0.950 6.436 1.00 0.00 H new ATOM 0 HA ARG A 42 5.898 1.249 5.645 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.364 -0.650 7.971 1.00 0.00 H new ATOM 0 HB3 ARG A 42 6.886 1.017 7.829 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.138 1.249 7.463 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.236 -0.071 8.612 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.756 1.366 10.054 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.503 2.692 8.937 1.00 0.00 H new ATOM 0 HE ARG A 42 2.909 2.001 9.519 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.739 2.561 11.583 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.779 3.128 12.953 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.666 2.734 11.291 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.465 3.226 12.787 1.00 0.00 H new ATOM 661 N ALA A 43 7.175 -1.801 5.679 1.00 0.00 N ATOM 662 CA ALA A 43 8.268 -2.622 5.187 1.00 0.00 C ATOM 663 C ALA A 43 8.551 -2.265 3.727 1.00 0.00 C ATOM 664 O ALA A 43 9.704 -2.077 3.343 1.00 0.00 O ATOM 665 CB ALA A 43 7.917 -4.100 5.369 1.00 0.00 C ATOM 0 H ALA A 43 6.448 -2.313 6.179 1.00 0.00 H new ATOM 0 HA ALA A 43 9.178 -2.431 5.755 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.737 -4.717 5.000 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.754 -4.308 6.427 1.00 0.00 H new ATOM 0 HB3 ALA A 43 7.010 -4.330 4.810 1.00 0.00 H new ATOM 671 N ASN A 44 7.479 -2.183 2.952 1.00 0.00 N ATOM 672 CA ASN A 44 7.598 -1.852 1.543 1.00 0.00 C ATOM 673 C ASN A 44 7.782 -0.341 1.392 1.00 0.00 C ATOM 674 O ASN A 44 8.337 0.124 0.397 1.00 0.00 O ATOM 675 CB ASN A 44 6.338 -2.254 0.774 1.00 0.00 C ATOM 676 CG ASN A 44 6.439 -3.695 0.269 1.00 0.00 C ATOM 677 OD1 ASN A 44 6.200 -4.613 1.201 1.00 0.00 O flip ATOM 678 ND2 ASN A 44 6.717 -3.956 -0.890 1.00 0.00 N flip ATOM 0 H ASN A 44 6.524 -2.340 3.274 1.00 0.00 H new ATOM 0 HA ASN A 44 8.454 -2.394 1.141 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.466 -2.152 1.420 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.192 -1.579 -0.069 1.00 0.00 H new ATOM 0 HD21 ASN A 44 6.889 -3.202 -1.555 1.00 0.00 H new ATOM 0 HD22 ASN A 44 6.777 -4.928 -1.194 1.00 0.00 H new ATOM 685 N SER A 45 7.306 0.384 2.393 1.00 0.00 N ATOM 686 CA SER A 45 7.411 1.833 2.384 1.00 0.00 C ATOM 687 C SER A 45 6.237 2.438 1.612 1.00 0.00 C ATOM 688 O SER A 45 6.387 2.832 0.456 1.00 0.00 O ATOM 689 CB SER A 45 8.739 2.285 1.773 1.00 0.00 C ATOM 690 OG SER A 45 9.313 3.375 2.489 1.00 0.00 O ATOM 0 H SER A 45 6.846 -0.005 3.216 1.00 0.00 H new ATOM 0 HA SER A 45 7.379 2.185 3.415 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.438 1.448 1.765 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.580 2.577 0.735 1.00 0.00 H new ATOM 0 HG SER A 45 10.160 3.633 2.069 1.00 0.00 H new ATOM 696 N GLY A 46 5.095 2.494 2.282 1.00 0.00 N ATOM 697 CA GLY A 46 3.896 3.044 1.673 1.00 0.00 C ATOM 698 C GLY A 46 3.800 2.649 0.198 1.00 0.00 C ATOM 699 O GLY A 46 4.170 3.424 -0.682 1.00 0.00 O ATOM 0 H GLY A 46 4.975 2.167 3.241 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.016 2.686 2.207 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.904 4.130 1.763 1.00 0.00 H new ATOM 703 N ALA A 47 3.300 1.442 -0.027 1.00 0.00 N ATOM 704 CA ALA A 47 3.150 0.934 -1.380 1.00 0.00 C ATOM 705 C ALA A 47 2.094 -0.173 -1.390 1.00 0.00 C ATOM 706 O ALA A 47 2.408 -1.337 -1.149 1.00 0.00 O ATOM 707 CB ALA A 47 4.506 0.451 -1.897 1.00 0.00 C ATOM 0 H ALA A 47 2.994 0.801 0.705 1.00 0.00 H new ATOM 0 HA ALA A 47 2.808 1.722 -2.050 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.394 0.070 -2.912 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.212 1.281 -1.897 1.00 0.00 H new ATOM 0 HB3 ALA A 47 4.880 -0.343 -1.251 1.00 0.00 H new ATOM 713 N VAL A 48 0.863 0.230 -1.672 1.00 0.00 N ATOM 714 CA VAL A 48 -0.241 -0.714 -1.717 1.00 0.00 C ATOM 715 C VAL A 48 0.037 -1.767 -2.791 1.00 0.00 C ATOM 716 O VAL A 48 0.125 -2.957 -2.491 1.00 0.00 O ATOM 717 CB VAL A 48 -1.558 0.032 -1.938 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.733 -0.944 -2.026 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.790 1.072 -0.840 1.00 0.00 C ATOM 0 H VAL A 48 0.606 1.197 -1.871 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.335 -1.238 -0.766 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.489 0.559 -2.889 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.657 -0.388 -2.183 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.575 -1.629 -2.859 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.805 -1.512 -1.098 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.733 1.588 -1.021 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.828 0.575 0.129 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.974 1.795 -0.845 1.00 0.00 H new ATOM 729 N ASP A 49 0.168 -1.292 -4.021 1.00 0.00 N ATOM 730 CA ASP A 49 0.434 -2.177 -5.142 1.00 0.00 C ATOM 731 C ASP A 49 1.415 -3.267 -4.703 1.00 0.00 C ATOM 732 O ASP A 49 1.257 -4.431 -5.065 1.00 0.00 O ATOM 733 CB ASP A 49 1.065 -1.415 -6.309 1.00 0.00 C ATOM 734 CG ASP A 49 0.074 -0.675 -7.209 1.00 0.00 C ATOM 735 OD1 ASP A 49 -1.053 -0.427 -6.728 1.00 0.00 O ATOM 736 OD2 ASP A 49 0.466 -0.373 -8.357 1.00 0.00 O ATOM 0 H ASP A 49 0.095 -0.305 -4.266 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.514 -2.608 -5.464 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.778 -0.694 -5.909 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.631 -2.119 -6.919 1.00 0.00 H new ATOM 741 N ALA A 50 2.407 -2.849 -3.930 1.00 0.00 N ATOM 742 CA ALA A 50 3.413 -3.775 -3.438 1.00 0.00 C ATOM 743 C ALA A 50 2.842 -4.562 -2.257 1.00 0.00 C ATOM 744 O ALA A 50 2.880 -5.792 -2.250 1.00 0.00 O ATOM 745 CB ALA A 50 4.679 -3.001 -3.065 1.00 0.00 C ATOM 0 H ALA A 50 2.535 -1.882 -3.632 1.00 0.00 H new ATOM 0 HA ALA A 50 3.685 -4.493 -4.212 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.434 -3.695 -2.696 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.061 -2.483 -3.945 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.445 -2.273 -2.288 1.00 0.00 H new ATOM 751 N THR A 51 2.326 -3.822 -1.287 1.00 0.00 N ATOM 752 CA THR A 51 1.747 -4.436 -0.104 1.00 0.00 C ATOM 753 C THR A 51 0.711 -5.489 -0.502 1.00 0.00 C ATOM 754 O THR A 51 0.383 -6.371 0.289 1.00 0.00 O ATOM 755 CB THR A 51 1.174 -3.322 0.774 1.00 0.00 C ATOM 756 OG1 THR A 51 2.273 -2.436 0.972 1.00 0.00 O ATOM 757 CG2 THR A 51 0.828 -3.807 2.183 1.00 0.00 C ATOM 0 H THR A 51 2.297 -2.802 -1.296 1.00 0.00 H new ATOM 0 HA THR A 51 2.501 -4.970 0.474 1.00 0.00 H new ATOM 0 HB THR A 51 0.282 -2.911 0.302 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.273 -1.753 0.269 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.425 -2.978 2.765 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.085 -4.602 2.122 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.727 -4.187 2.668 1.00 0.00 H new ATOM 765 N ILE A 52 0.226 -5.362 -1.729 1.00 0.00 N ATOM 766 CA ILE A 52 -0.765 -6.292 -2.241 1.00 0.00 C ATOM 767 C ILE A 52 -0.073 -7.593 -2.652 1.00 0.00 C ATOM 768 O ILE A 52 -0.292 -8.637 -2.039 1.00 0.00 O ATOM 769 CB ILE A 52 -1.576 -5.645 -3.366 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.586 -4.641 -2.806 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.247 -6.707 -4.239 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.138 -3.743 -3.915 1.00 0.00 C ATOM 0 H ILE A 52 0.501 -4.629 -2.383 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.486 -6.546 -1.464 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.890 -5.089 -4.006 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.405 -5.174 -2.323 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.109 -4.029 -2.041 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -2.817 -6.220 -5.031 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.485 -7.348 -4.682 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -2.918 -7.310 -3.627 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -3.853 -3.039 -3.491 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.319 -3.193 -4.379 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.635 -4.357 -4.666 1.00 0.00 H new ATOM 784 N ASP A 53 0.748 -7.489 -3.687 1.00 0.00 N ATOM 785 CA ASP A 53 1.473 -8.644 -4.186 1.00 0.00 C ATOM 786 C ASP A 53 1.963 -9.484 -3.005 1.00 0.00 C ATOM 787 O ASP A 53 1.660 -10.673 -2.916 1.00 0.00 O ATOM 788 CB ASP A 53 2.695 -8.217 -5.002 1.00 0.00 C ATOM 789 CG ASP A 53 3.104 -9.187 -6.112 1.00 0.00 C ATOM 790 OD1 ASP A 53 2.793 -10.388 -5.958 1.00 0.00 O ATOM 791 OD2 ASP A 53 3.717 -8.706 -7.089 1.00 0.00 O ATOM 0 H ASP A 53 0.927 -6.622 -4.193 1.00 0.00 H new ATOM 0 HA ASP A 53 0.797 -9.217 -4.821 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.493 -7.243 -5.448 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.539 -8.088 -4.324 1.00 0.00 H new ATOM 796 N GLN A 54 2.711 -8.832 -2.127 1.00 0.00 N ATOM 797 CA GLN A 54 3.245 -9.504 -0.955 1.00 0.00 C ATOM 798 C GLN A 54 2.182 -10.412 -0.333 1.00 0.00 C ATOM 799 O GLN A 54 2.279 -11.636 -0.418 1.00 0.00 O ATOM 800 CB GLN A 54 3.767 -8.492 0.067 1.00 0.00 C ATOM 801 CG GLN A 54 5.109 -8.942 0.648 1.00 0.00 C ATOM 802 CD GLN A 54 5.411 -8.213 1.959 1.00 0.00 C ATOM 803 OE1 GLN A 54 4.693 -8.322 2.939 1.00 0.00 O ATOM 804 NE2 GLN A 54 6.511 -7.466 1.922 1.00 0.00 N ATOM 0 H GLN A 54 2.960 -7.846 -2.204 1.00 0.00 H new ATOM 0 HA GLN A 54 4.086 -10.123 -1.267 1.00 0.00 H new ATOM 0 HB2 GLN A 54 3.880 -7.517 -0.407 1.00 0.00 H new ATOM 0 HB3 GLN A 54 3.040 -8.373 0.871 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.092 -10.018 0.822 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.904 -8.748 -0.072 1.00 0.00 H new ATOM 0 HE21 GLN A 54 7.067 -7.419 1.068 1.00 0.00 H new ATOM 0 HE22 GLN A 54 6.798 -6.940 2.747 1.00 0.00 H new ATOM 813 N LEU A 55 1.193 -9.779 0.279 1.00 0.00 N ATOM 814 CA LEU A 55 0.113 -10.514 0.915 1.00 0.00 C ATOM 815 C LEU A 55 -0.507 -11.479 -0.098 1.00 0.00 C ATOM 816 O LEU A 55 -0.809 -12.624 0.234 1.00 0.00 O ATOM 817 CB LEU A 55 -0.896 -9.550 1.542 1.00 0.00 C ATOM 818 CG LEU A 55 -0.317 -8.497 2.489 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.399 -7.517 2.947 1.00 0.00 C ATOM 820 CD2 LEU A 55 0.398 -9.155 3.671 1.00 0.00 C ATOM 0 H LEU A 55 1.117 -8.764 0.348 1.00 0.00 H new ATOM 0 HA LEU A 55 0.496 -11.117 1.738 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.425 -9.037 0.739 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.636 -10.135 2.089 1.00 0.00 H new ATOM 0 HG LEU A 55 0.429 -7.920 1.942 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -0.961 -6.779 3.619 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -1.823 -7.011 2.079 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.186 -8.062 3.469 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.800 -8.384 4.328 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.309 -9.772 4.226 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.213 -9.778 3.302 1.00 0.00 H new ATOM 832 N LEU A 56 -0.678 -10.981 -1.314 1.00 0.00 N ATOM 833 CA LEU A 56 -1.256 -11.784 -2.377 1.00 0.00 C ATOM 834 C LEU A 56 -0.615 -13.173 -2.367 1.00 0.00 C ATOM 835 O LEU A 56 -1.264 -14.157 -2.016 1.00 0.00 O ATOM 836 CB LEU A 56 -1.136 -11.061 -3.721 1.00 0.00 C ATOM 837 CG LEU A 56 -2.418 -10.416 -4.252 1.00 0.00 C ATOM 838 CD1 LEU A 56 -2.113 -9.464 -5.410 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.447 -11.480 -4.641 1.00 0.00 C ATOM 0 H LEU A 56 -0.426 -10.031 -1.586 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.324 -11.924 -2.211 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.375 -10.286 -3.628 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.777 -11.773 -4.464 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.858 -9.820 -3.452 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.041 -9.019 -5.769 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.442 -8.677 -5.067 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.639 -10.017 -6.221 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.348 -10.995 -5.015 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -3.031 -12.121 -5.418 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.695 -12.083 -3.767 1.00 0.00 H new