USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=8 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 Single : A 22 MET CE :methyl 175:sc= -6.66! (180deg=-6.93!) 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 -138:sc= -0.515 (180deg=-4.44!) USER MOD Single : A 31 ASN : amide:sc= -0.0781 K(o=-0.078,f=-1.3!) USER MOD Single : A 32 MET CE :methyl 161:sc= -0.34 (180deg=-0.594) USER MOD Single : A 34 TYR OH : rot -70:sc= 0.815 USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -1.18 X(o=-1.2,f=-0.87) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 98:sc= -0.0383 USER MOD Single : A 54 GLN : amide:sc= -1.42 K(o=-1.4,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 304 N ALA A 21 -6.996 2.524 3.073 1.00 0.00 N ATOM 305 CA ALA A 21 -6.022 1.524 2.670 1.00 0.00 C ATOM 306 C ALA A 21 -6.131 0.310 3.594 1.00 0.00 C ATOM 307 O ALA A 21 -6.462 -0.787 3.146 1.00 0.00 O ATOM 308 CB ALA A 21 -4.622 2.141 2.681 1.00 0.00 C ATOM 0 HA ALA A 21 -6.220 1.183 1.654 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.891 1.391 2.379 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.589 2.980 1.986 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.387 2.492 3.686 1.00 0.00 H new ATOM 314 N MET A 22 -5.848 0.547 4.866 1.00 0.00 N ATOM 315 CA MET A 22 -5.911 -0.514 5.857 1.00 0.00 C ATOM 316 C MET A 22 -7.238 -1.270 5.768 1.00 0.00 C ATOM 317 O MET A 22 -7.274 -2.488 5.932 1.00 0.00 O ATOM 318 CB MET A 22 -5.757 0.085 7.257 1.00 0.00 C ATOM 319 CG MET A 22 -4.297 0.438 7.545 1.00 0.00 C ATOM 320 SD MET A 22 -3.861 -0.069 9.200 1.00 0.00 S ATOM 321 CE MET A 22 -3.750 -1.835 8.964 1.00 0.00 C ATOM 0 H MET A 22 -5.574 1.458 5.234 1.00 0.00 H new ATOM 0 HA MET A 22 -5.101 -1.217 5.661 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.375 0.979 7.344 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.117 -0.625 8.002 1.00 0.00 H new ATOM 0 HG2 MET A 22 -3.646 -0.053 6.822 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.145 1.511 7.433 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.398 -2.303 9.883 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.733 -2.230 8.709 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.051 -2.051 8.156 1.00 0.00 H new ATOM 331 N ASP A 23 -8.295 -0.516 5.507 1.00 0.00 N ATOM 332 CA ASP A 23 -9.621 -1.099 5.394 1.00 0.00 C ATOM 333 C ASP A 23 -9.671 -2.005 4.162 1.00 0.00 C ATOM 334 O ASP A 23 -10.185 -3.121 4.229 1.00 0.00 O ATOM 335 CB ASP A 23 -10.688 -0.015 5.227 1.00 0.00 C ATOM 336 CG ASP A 23 -11.951 -0.216 6.066 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.835 -0.963 5.592 1.00 0.00 O ATOM 338 OD2 ASP A 23 -12.005 0.381 7.163 1.00 0.00 O ATOM 0 H ASP A 23 -8.260 0.494 5.370 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.820 -1.663 6.305 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.249 0.949 5.484 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.972 0.035 4.176 1.00 0.00 H new ATOM 343 N ASP A 24 -9.131 -1.492 3.067 1.00 0.00 N ATOM 344 CA ASP A 24 -9.108 -2.241 1.822 1.00 0.00 C ATOM 345 C ASP A 24 -8.464 -3.607 2.066 1.00 0.00 C ATOM 346 O ASP A 24 -9.010 -4.635 1.667 1.00 0.00 O ATOM 347 CB ASP A 24 -8.284 -1.514 0.757 1.00 0.00 C ATOM 348 CG ASP A 24 -9.008 -1.278 -0.570 1.00 0.00 C ATOM 349 OD1 ASP A 24 -8.908 -2.173 -1.437 1.00 0.00 O ATOM 350 OD2 ASP A 24 -9.644 -0.208 -0.688 1.00 0.00 O ATOM 0 H ASP A 24 -8.706 -0.566 3.016 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.135 -2.347 1.473 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.968 -0.551 1.158 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.379 -2.090 0.563 1.00 0.00 H new ATOM 355 N PHE A 25 -7.312 -3.575 2.720 1.00 0.00 N ATOM 356 CA PHE A 25 -6.588 -4.798 3.022 1.00 0.00 C ATOM 357 C PHE A 25 -7.403 -5.703 3.949 1.00 0.00 C ATOM 358 O PHE A 25 -7.438 -6.918 3.762 1.00 0.00 O ATOM 359 CB PHE A 25 -5.297 -4.390 3.733 1.00 0.00 C ATOM 360 CG PHE A 25 -4.275 -3.706 2.823 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.842 -4.332 1.696 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.799 -2.472 3.141 1.00 0.00 C ATOM 363 CE1 PHE A 25 -2.893 -3.698 0.851 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.850 -1.838 2.296 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.417 -2.464 1.169 1.00 0.00 C ATOM 0 H PHE A 25 -6.862 -2.721 3.049 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.389 -5.349 2.103 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.544 -3.718 4.555 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.841 -5.277 4.173 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.220 -5.312 1.444 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.143 -1.975 4.036 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.549 -4.195 -0.044 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.472 -0.858 2.548 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.695 -1.981 0.527 1.00 0.00 H new ATOM 375 N LYS A 26 -8.038 -5.075 4.928 1.00 0.00 N ATOM 376 CA LYS A 26 -8.849 -5.808 5.884 1.00 0.00 C ATOM 377 C LYS A 26 -9.861 -6.674 5.130 1.00 0.00 C ATOM 378 O LYS A 26 -10.134 -7.805 5.529 1.00 0.00 O ATOM 379 CB LYS A 26 -9.490 -4.849 6.890 1.00 0.00 C ATOM 380 CG LYS A 26 -8.586 -4.647 8.107 1.00 0.00 C ATOM 381 CD LYS A 26 -8.313 -5.976 8.814 1.00 0.00 C ATOM 382 CE LYS A 26 -8.163 -5.773 10.323 1.00 0.00 C ATOM 383 NZ LYS A 26 -9.426 -6.108 11.019 1.00 0.00 N ATOM 0 H LYS A 26 -8.007 -4.067 5.079 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.227 -6.482 6.473 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.681 -3.889 6.411 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.454 -5.243 7.210 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.644 -4.197 7.794 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.056 -3.951 8.802 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.129 -6.672 8.616 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.405 -6.426 8.412 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.355 -6.399 10.702 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.889 -4.739 10.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.307 -5.965 12.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.189 -5.493 10.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.671 -7.102 10.835 1.00 0.00 H new ATOM 397 N THR A 27 -10.389 -6.110 4.054 1.00 0.00 N ATOM 398 CA THR A 27 -11.364 -6.816 3.241 1.00 0.00 C ATOM 399 C THR A 27 -10.662 -7.786 2.289 1.00 0.00 C ATOM 400 O THR A 27 -11.171 -8.872 2.016 1.00 0.00 O ATOM 401 CB THR A 27 -12.224 -5.775 2.522 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.512 -5.920 3.114 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.450 -6.118 1.048 1.00 0.00 C ATOM 0 H THR A 27 -10.160 -5.172 3.726 1.00 0.00 H new ATOM 0 HA THR A 27 -12.020 -7.431 3.857 1.00 0.00 H new ATOM 0 HB THR A 27 -11.748 -4.797 2.598 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.133 -5.280 2.707 1.00 0.00 H new ATOM 0 HG21 THR A 27 -13.066 -5.347 0.585 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.490 -6.171 0.535 1.00 0.00 H new ATOM 0 HG23 THR A 27 -12.956 -7.081 0.972 1.00 0.00 H new ATOM 411 N MET A 28 -9.503 -7.359 1.809 1.00 0.00 N ATOM 412 CA MET A 28 -8.725 -8.177 0.893 1.00 0.00 C ATOM 413 C MET A 28 -8.221 -9.445 1.584 1.00 0.00 C ATOM 414 O MET A 28 -8.352 -10.543 1.045 1.00 0.00 O ATOM 415 CB MET A 28 -7.534 -7.369 0.374 1.00 0.00 C ATOM 416 CG MET A 28 -8.002 -6.153 -0.427 1.00 0.00 C ATOM 417 SD MET A 28 -7.596 -6.365 -2.152 1.00 0.00 S ATOM 418 CE MET A 28 -5.823 -6.530 -2.035 1.00 0.00 C ATOM 0 H MET A 28 -9.084 -6.458 2.037 1.00 0.00 H new ATOM 0 HA MET A 28 -9.366 -8.470 0.062 1.00 0.00 H new ATOM 0 HB2 MET A 28 -6.919 -7.042 1.213 1.00 0.00 H new ATOM 0 HB3 MET A 28 -6.906 -8.002 -0.253 1.00 0.00 H new ATOM 0 HG2 MET A 28 -9.078 -6.023 -0.311 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.529 -5.250 -0.042 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.351 -5.962 -2.837 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.485 -6.147 -1.072 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.549 -7.581 -2.124 1.00 0.00 H new ATOM 428 N PHE A 29 -7.655 -9.252 2.766 1.00 0.00 N ATOM 429 CA PHE A 29 -7.130 -10.367 3.536 1.00 0.00 C ATOM 430 C PHE A 29 -7.642 -10.328 4.977 1.00 0.00 C ATOM 431 O PHE A 29 -7.127 -9.575 5.802 1.00 0.00 O ATOM 432 CB PHE A 29 -5.607 -10.228 3.544 1.00 0.00 C ATOM 433 CG PHE A 29 -4.990 -10.058 2.154 1.00 0.00 C ATOM 434 CD1 PHE A 29 -4.966 -8.833 1.565 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.465 -11.134 1.507 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.394 -8.675 0.276 1.00 0.00 C ATOM 437 CE2 PHE A 29 -3.893 -10.976 0.217 1.00 0.00 C ATOM 438 CZ PHE A 29 -3.869 -9.751 -0.371 1.00 0.00 C ATOM 0 H PHE A 29 -7.548 -8.340 3.210 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.450 -11.309 3.091 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.334 -9.370 4.159 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.174 -11.110 4.017 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.383 -7.979 2.079 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.483 -12.107 1.974 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.375 -7.701 -0.191 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.477 -11.830 -0.297 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.433 -9.631 -1.352 1.00 0.00 H new ATOM 448 N PRO A 30 -8.677 -11.169 5.243 1.00 0.00 N ATOM 449 CA PRO A 30 -9.264 -11.238 6.570 1.00 0.00 C ATOM 450 C PRO A 30 -8.352 -11.999 7.534 1.00 0.00 C ATOM 451 O PRO A 30 -8.228 -11.627 8.700 1.00 0.00 O ATOM 452 CB PRO A 30 -10.612 -11.912 6.370 1.00 0.00 C ATOM 453 CG PRO A 30 -10.531 -12.612 5.023 1.00 0.00 C ATOM 454 CD PRO A 30 -9.313 -12.075 4.290 1.00 0.00 C ATOM 0 HA PRO A 30 -9.389 -10.256 7.026 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.815 -12.625 7.169 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.420 -11.181 6.382 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.450 -13.691 5.158 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.436 -12.430 4.443 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -8.639 -12.881 3.999 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.599 -11.553 3.377 1.00 0.00 H new ATOM 462 N ASN A 31 -7.738 -13.050 7.012 1.00 0.00 N ATOM 463 CA ASN A 31 -6.841 -13.866 7.813 1.00 0.00 C ATOM 464 C ASN A 31 -5.651 -13.017 8.263 1.00 0.00 C ATOM 465 O ASN A 31 -5.132 -13.203 9.363 1.00 0.00 O ATOM 466 CB ASN A 31 -6.301 -15.047 7.003 1.00 0.00 C ATOM 467 CG ASN A 31 -7.328 -16.178 6.931 1.00 0.00 C ATOM 468 OD1 ASN A 31 -8.094 -16.415 7.850 1.00 0.00 O ATOM 469 ND2 ASN A 31 -7.301 -16.861 5.790 1.00 0.00 N ATOM 0 H ASN A 31 -7.844 -13.356 6.045 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.401 -14.242 8.670 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.048 -14.716 5.996 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.381 -15.415 7.458 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.948 -17.636 5.644 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.633 -16.610 5.061 1.00 0.00 H new ATOM 476 N MET A 32 -5.253 -12.103 7.390 1.00 0.00 N ATOM 477 CA MET A 32 -4.133 -11.225 7.685 1.00 0.00 C ATOM 478 C MET A 32 -4.323 -10.529 9.034 1.00 0.00 C ATOM 479 O MET A 32 -5.413 -10.556 9.603 1.00 0.00 O ATOM 480 CB MET A 32 -4.006 -10.173 6.581 1.00 0.00 C ATOM 481 CG MET A 32 -3.128 -10.684 5.436 1.00 0.00 C ATOM 482 SD MET A 32 -1.464 -10.961 6.019 1.00 0.00 S ATOM 483 CE MET A 32 -0.818 -11.928 4.665 1.00 0.00 C ATOM 0 H MET A 32 -5.686 -11.951 6.479 1.00 0.00 H new ATOM 0 HA MET A 32 -3.225 -11.827 7.733 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.995 -9.919 6.200 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.578 -9.259 6.992 1.00 0.00 H new ATOM 0 HG2 MET A 32 -3.541 -11.610 5.036 1.00 0.00 H new ATOM 0 HG3 MET A 32 -3.121 -9.960 4.621 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.271 -11.905 4.689 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.161 -12.958 4.757 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.169 -11.512 3.721 1.00 0.00 H new ATOM 493 N ASP A 33 -3.244 -9.921 9.506 1.00 0.00 N ATOM 494 CA ASP A 33 -3.278 -9.218 10.778 1.00 0.00 C ATOM 495 C ASP A 33 -2.995 -7.733 10.543 1.00 0.00 C ATOM 496 O ASP A 33 -2.098 -7.382 9.779 1.00 0.00 O ATOM 497 CB ASP A 33 -2.211 -9.757 11.733 1.00 0.00 C ATOM 498 CG ASP A 33 -2.748 -10.330 13.046 1.00 0.00 C ATOM 499 OD1 ASP A 33 -3.959 -10.641 13.076 1.00 0.00 O ATOM 500 OD2 ASP A 33 -1.937 -10.445 13.989 1.00 0.00 O ATOM 0 H ASP A 33 -2.342 -9.901 9.031 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.264 -9.365 11.218 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.645 -10.534 11.220 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.512 -8.953 11.964 1.00 0.00 H new ATOM 505 N TYR A 34 -3.778 -6.901 11.214 1.00 0.00 N ATOM 506 CA TYR A 34 -3.623 -5.462 11.088 1.00 0.00 C ATOM 507 C TYR A 34 -2.152 -5.056 11.203 1.00 0.00 C ATOM 508 O TYR A 34 -1.728 -4.068 10.605 1.00 0.00 O ATOM 509 CB TYR A 34 -4.401 -4.850 12.254 1.00 0.00 C ATOM 510 CG TYR A 34 -4.723 -3.365 12.077 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.662 -2.969 11.146 1.00 0.00 C ATOM 512 CD2 TYR A 34 -4.075 -2.422 12.848 1.00 0.00 C ATOM 513 CE1 TYR A 34 -5.965 -1.571 10.979 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.377 -1.024 12.681 1.00 0.00 C ATOM 515 CZ TYR A 34 -5.308 -0.667 11.754 1.00 0.00 C ATOM 516 OH TYR A 34 -5.594 0.653 11.597 1.00 0.00 O ATOM 0 H TYR A 34 -4.522 -7.196 11.847 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.986 -5.121 10.118 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.333 -5.400 12.384 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.824 -4.979 13.170 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.169 -3.707 10.543 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.341 -2.732 13.577 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.698 -1.248 10.254 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.876 -0.276 13.278 1.00 0.00 H new ATOM 0 HH TYR A 34 -5.252 0.961 10.732 1.00 0.00 H new ATOM 526 N ASP A 35 -1.414 -5.840 11.976 1.00 0.00 N ATOM 527 CA ASP A 35 0.000 -5.575 12.177 1.00 0.00 C ATOM 528 C ASP A 35 0.772 -5.967 10.916 1.00 0.00 C ATOM 529 O ASP A 35 1.627 -5.215 10.448 1.00 0.00 O ATOM 530 CB ASP A 35 0.553 -6.395 13.344 1.00 0.00 C ATOM 531 CG ASP A 35 0.913 -5.585 14.591 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.181 -4.609 14.864 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.912 -5.959 15.242 1.00 0.00 O ATOM 0 H ASP A 35 -1.769 -6.659 12.470 1.00 0.00 H new ATOM 0 HA ASP A 35 0.117 -4.513 12.395 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.184 -7.149 13.620 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.442 -6.927 13.005 1.00 0.00 H new ATOM 538 N ILE A 36 0.444 -7.143 10.401 1.00 0.00 N ATOM 539 CA ILE A 36 1.097 -7.643 9.203 1.00 0.00 C ATOM 540 C ILE A 36 0.834 -6.680 8.044 1.00 0.00 C ATOM 541 O ILE A 36 1.770 -6.152 7.446 1.00 0.00 O ATOM 542 CB ILE A 36 0.661 -9.082 8.917 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.877 -9.973 10.142 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.368 -9.632 7.676 1.00 0.00 C ATOM 545 CD1 ILE A 36 2.251 -9.725 10.766 1.00 0.00 C ATOM 0 H ILE A 36 -0.265 -7.764 10.791 1.00 0.00 H new ATOM 0 HA ILE A 36 2.177 -7.683 9.346 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.408 -9.080 8.704 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.098 -9.778 10.879 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.788 -11.021 9.854 1.00 0.00 H new ATOM 0 HG21 ILE A 36 1.041 -10.656 7.495 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.121 -9.014 6.813 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.446 -9.619 7.836 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.378 -10.371 11.635 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.028 -9.944 10.034 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.327 -8.683 11.075 1.00 0.00 H new ATOM 557 N ILE A 37 -0.445 -6.479 7.761 1.00 0.00 N ATOM 558 CA ILE A 37 -0.843 -5.589 6.684 1.00 0.00 C ATOM 559 C ILE A 37 0.049 -4.346 6.700 1.00 0.00 C ATOM 560 O ILE A 37 0.660 -4.003 5.689 1.00 0.00 O ATOM 561 CB ILE A 37 -2.337 -5.274 6.774 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.179 -6.477 6.345 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.682 -4.018 5.971 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.321 -6.728 7.331 1.00 0.00 C ATOM 0 H ILE A 37 -1.219 -6.918 8.259 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.700 -6.073 5.718 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.579 -5.067 7.816 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.586 -6.304 5.349 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.547 -7.363 6.282 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.750 -3.816 6.052 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.122 -3.170 6.364 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.420 -4.172 4.924 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.903 -7.589 7.002 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.910 -6.925 8.321 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.965 -5.849 7.374 1.00 0.00 H new ATOM 576 N GLU A 38 0.097 -3.706 7.859 1.00 0.00 N ATOM 577 CA GLU A 38 0.905 -2.508 8.019 1.00 0.00 C ATOM 578 C GLU A 38 2.390 -2.846 7.871 1.00 0.00 C ATOM 579 O GLU A 38 3.119 -2.156 7.161 1.00 0.00 O ATOM 580 CB GLU A 38 0.627 -1.836 9.365 1.00 0.00 C ATOM 581 CG GLU A 38 -0.763 -1.196 9.382 1.00 0.00 C ATOM 582 CD GLU A 38 -0.721 0.187 10.037 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.230 0.935 9.724 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.642 0.464 10.835 1.00 0.00 O ATOM 0 H GLU A 38 -0.410 -3.994 8.696 1.00 0.00 H new ATOM 0 HA GLU A 38 0.633 -1.802 7.234 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.702 -2.572 10.165 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.384 -1.076 9.559 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.140 -1.109 8.363 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.457 -1.838 9.924 1.00 0.00 H new ATOM 591 N CYS A 39 2.793 -3.908 8.553 1.00 0.00 N ATOM 592 CA CYS A 39 4.178 -4.346 8.507 1.00 0.00 C ATOM 593 C CYS A 39 4.667 -4.237 7.061 1.00 0.00 C ATOM 594 O CYS A 39 5.710 -3.640 6.798 1.00 0.00 O ATOM 595 CB CYS A 39 4.342 -5.762 9.061 1.00 0.00 C ATOM 596 SG CYS A 39 5.674 -5.793 10.316 1.00 0.00 S ATOM 0 H CYS A 39 2.185 -4.478 9.141 1.00 0.00 H new ATOM 0 HA CYS A 39 4.787 -3.706 9.145 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.405 -6.098 9.505 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.578 -6.453 8.252 1.00 0.00 H new ATOM 0 HG CYS A 39 5.803 -7.000 10.782 1.00 0.00 H new ATOM 602 N VAL A 40 3.892 -4.825 6.162 1.00 0.00 N ATOM 603 CA VAL A 40 4.234 -4.803 4.750 1.00 0.00 C ATOM 604 C VAL A 40 4.278 -3.353 4.264 1.00 0.00 C ATOM 605 O VAL A 40 5.242 -2.939 3.621 1.00 0.00 O ATOM 606 CB VAL A 40 3.250 -5.668 3.960 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.738 -5.882 2.525 1.00 0.00 C ATOM 608 CG2 VAL A 40 3.010 -7.006 4.662 1.00 0.00 C ATOM 0 H VAL A 40 3.028 -5.320 6.384 1.00 0.00 H new ATOM 0 HA VAL A 40 5.224 -5.231 4.590 1.00 0.00 H new ATOM 0 HB VAL A 40 2.299 -5.138 3.915 1.00 0.00 H new ATOM 0 HG11 VAL A 40 3.021 -6.500 1.985 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.834 -4.918 2.026 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.707 -6.381 2.541 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.307 -7.601 4.080 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.954 -7.544 4.752 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.598 -6.827 5.655 1.00 0.00 H new ATOM 618 N LEU A 41 3.222 -2.621 4.588 1.00 0.00 N ATOM 619 CA LEU A 41 3.129 -1.226 4.193 1.00 0.00 C ATOM 620 C LEU A 41 4.452 -0.523 4.501 1.00 0.00 C ATOM 621 O LEU A 41 5.053 0.090 3.620 1.00 0.00 O ATOM 622 CB LEU A 41 1.914 -0.564 4.847 1.00 0.00 C ATOM 623 CG LEU A 41 0.554 -0.898 4.230 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.580 -0.223 5.003 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.525 -0.543 2.742 1.00 0.00 C ATOM 0 H LEU A 41 2.424 -2.968 5.120 1.00 0.00 H new ATOM 0 HA LEU A 41 2.968 -1.145 3.118 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.893 -0.848 5.899 1.00 0.00 H new ATOM 0 HB3 LEU A 41 2.051 0.517 4.811 1.00 0.00 H new ATOM 0 HG LEU A 41 0.399 -1.974 4.307 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.535 -0.477 4.543 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.572 -0.568 6.037 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.443 0.858 4.980 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.452 -0.790 2.328 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.712 0.524 2.619 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.295 -1.109 2.218 1.00 0.00 H new ATOM 637 N ARG A 42 4.867 -0.635 5.754 1.00 0.00 N ATOM 638 CA ARG A 42 6.109 -0.017 6.189 1.00 0.00 C ATOM 639 C ARG A 42 7.307 -0.747 5.578 1.00 0.00 C ATOM 640 O ARG A 42 8.252 -0.113 5.110 1.00 0.00 O ATOM 641 CB ARG A 42 6.230 -0.040 7.714 1.00 0.00 C ATOM 642 CG ARG A 42 4.925 0.408 8.374 1.00 0.00 C ATOM 643 CD ARG A 42 5.200 1.325 9.567 1.00 0.00 C ATOM 644 NE ARG A 42 3.932 1.654 10.256 1.00 0.00 N ATOM 645 CZ ARG A 42 3.790 2.661 11.129 1.00 0.00 C ATOM 646 NH1 ARG A 42 4.837 3.444 11.424 1.00 0.00 N ATOM 647 NH2 ARG A 42 2.602 2.886 11.706 1.00 0.00 N ATOM 0 H ARG A 42 4.366 -1.144 6.482 1.00 0.00 H new ATOM 0 HA ARG A 42 6.100 1.020 5.852 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.483 -1.046 8.047 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.044 0.614 8.028 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.305 0.930 7.645 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.362 -0.465 8.704 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.884 0.837 10.261 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.687 2.239 9.229 1.00 0.00 H new ATOM 0 HE ARG A 42 3.115 1.078 10.054 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.741 3.273 10.984 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.729 4.211 12.088 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.805 2.291 11.481 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.495 3.653 12.370 1.00 0.00 H new ATOM 661 N ALA A 43 7.229 -2.070 5.603 1.00 0.00 N ATOM 662 CA ALA A 43 8.296 -2.892 5.057 1.00 0.00 C ATOM 663 C ALA A 43 8.590 -2.452 3.622 1.00 0.00 C ATOM 664 O ALA A 43 9.749 -2.283 3.246 1.00 0.00 O ATOM 665 CB ALA A 43 7.899 -4.367 5.145 1.00 0.00 C ATOM 0 H ALA A 43 6.444 -2.592 5.992 1.00 0.00 H new ATOM 0 HA ALA A 43 9.212 -2.765 5.634 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.699 -4.984 4.736 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.730 -4.637 6.187 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.985 -4.532 4.575 1.00 0.00 H new ATOM 671 N ASN A 44 7.521 -2.279 2.859 1.00 0.00 N ATOM 672 CA ASN A 44 7.650 -1.862 1.473 1.00 0.00 C ATOM 673 C ASN A 44 7.804 -0.341 1.415 1.00 0.00 C ATOM 674 O ASN A 44 8.247 0.203 0.405 1.00 0.00 O ATOM 675 CB ASN A 44 6.407 -2.243 0.665 1.00 0.00 C ATOM 676 CG ASN A 44 6.374 -3.747 0.386 1.00 0.00 C ATOM 677 OD1 ASN A 44 6.583 -4.203 -0.726 1.00 0.00 O ATOM 678 ND2 ASN A 44 6.101 -4.489 1.455 1.00 0.00 N ATOM 0 H ASN A 44 6.561 -2.420 3.174 1.00 0.00 H new ATOM 0 HA ASN A 44 8.522 -2.361 1.050 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.510 -1.951 1.211 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.399 -1.695 -0.277 1.00 0.00 H new ATOM 0 HD21 ASN A 44 6.056 -5.505 1.373 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.936 -4.042 2.357 1.00 0.00 H new ATOM 685 N SER A 45 7.430 0.302 2.511 1.00 0.00 N ATOM 686 CA SER A 45 7.521 1.749 2.598 1.00 0.00 C ATOM 687 C SER A 45 6.413 2.394 1.762 1.00 0.00 C ATOM 688 O SER A 45 6.620 2.718 0.594 1.00 0.00 O ATOM 689 CB SER A 45 8.892 2.244 2.133 1.00 0.00 C ATOM 690 OG SER A 45 9.604 2.903 3.176 1.00 0.00 O ATOM 0 H SER A 45 7.063 -0.153 3.347 1.00 0.00 H new ATOM 0 HA SER A 45 7.395 2.037 3.642 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.479 1.400 1.771 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.765 2.927 1.293 1.00 0.00 H new ATOM 0 HG SER A 45 10.474 3.202 2.839 1.00 0.00 H new ATOM 696 N GLY A 46 5.260 2.561 2.394 1.00 0.00 N ATOM 697 CA GLY A 46 4.120 3.162 1.724 1.00 0.00 C ATOM 698 C GLY A 46 4.051 2.724 0.259 1.00 0.00 C ATOM 699 O GLY A 46 4.507 3.443 -0.629 1.00 0.00 O ATOM 0 H GLY A 46 5.091 2.290 3.363 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.201 2.877 2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.192 4.248 1.780 1.00 0.00 H new ATOM 703 N ALA A 47 3.478 1.548 0.053 1.00 0.00 N ATOM 704 CA ALA A 47 3.345 1.005 -1.289 1.00 0.00 C ATOM 705 C ALA A 47 2.233 -0.046 -1.301 1.00 0.00 C ATOM 706 O ALA A 47 2.465 -1.204 -0.956 1.00 0.00 O ATOM 707 CB ALA A 47 4.689 0.437 -1.746 1.00 0.00 C ATOM 0 H ALA A 47 3.100 0.955 0.792 1.00 0.00 H new ATOM 0 HA ALA A 47 3.066 1.788 -1.994 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.589 0.030 -2.752 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.437 1.230 -1.748 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.000 -0.354 -1.064 1.00 0.00 H new ATOM 713 N VAL A 48 1.050 0.395 -1.701 1.00 0.00 N ATOM 714 CA VAL A 48 -0.099 -0.493 -1.762 1.00 0.00 C ATOM 715 C VAL A 48 0.113 -1.516 -2.880 1.00 0.00 C ATOM 716 O VAL A 48 0.132 -2.720 -2.630 1.00 0.00 O ATOM 717 CB VAL A 48 -1.382 0.322 -1.932 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.607 -0.593 -2.006 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.533 1.349 -0.808 1.00 0.00 C ATOM 0 H VAL A 48 0.862 1.356 -1.986 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.204 -1.047 -0.829 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.311 0.865 -2.874 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.506 0.012 -2.127 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.506 -1.268 -2.856 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.682 -1.175 -1.088 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.453 1.915 -0.953 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.571 0.835 0.152 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.682 2.030 -0.821 1.00 0.00 H new ATOM 729 N ASP A 49 0.266 -0.999 -4.091 1.00 0.00 N ATOM 730 CA ASP A 49 0.476 -1.852 -5.248 1.00 0.00 C ATOM 731 C ASP A 49 1.418 -2.996 -4.869 1.00 0.00 C ATOM 732 O ASP A 49 1.215 -4.136 -5.284 1.00 0.00 O ATOM 733 CB ASP A 49 1.116 -1.073 -6.398 1.00 0.00 C ATOM 734 CG ASP A 49 0.885 -1.666 -7.789 1.00 0.00 C ATOM 735 OD1 ASP A 49 -0.210 -2.234 -7.989 1.00 0.00 O ATOM 736 OD2 ASP A 49 1.810 -1.539 -8.621 1.00 0.00 O ATOM 0 H ASP A 49 0.249 0.000 -4.295 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.494 -2.232 -5.567 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.730 -0.054 -6.386 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.190 -1.009 -6.220 1.00 0.00 H new ATOM 741 N ALA A 50 2.430 -2.652 -4.085 1.00 0.00 N ATOM 742 CA ALA A 50 3.404 -3.636 -3.646 1.00 0.00 C ATOM 743 C ALA A 50 2.841 -4.406 -2.450 1.00 0.00 C ATOM 744 O ALA A 50 2.707 -5.628 -2.502 1.00 0.00 O ATOM 745 CB ALA A 50 4.725 -2.936 -3.319 1.00 0.00 C ATOM 0 H ALA A 50 2.596 -1.706 -3.743 1.00 0.00 H new ATOM 0 HA ALA A 50 3.604 -4.358 -4.438 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.456 -3.674 -2.989 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.098 -2.428 -4.209 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.563 -2.206 -2.526 1.00 0.00 H new ATOM 751 N THR A 51 2.527 -3.661 -1.401 1.00 0.00 N ATOM 752 CA THR A 51 1.981 -4.259 -0.195 1.00 0.00 C ATOM 753 C THR A 51 0.890 -5.271 -0.548 1.00 0.00 C ATOM 754 O THR A 51 0.630 -6.201 0.215 1.00 0.00 O ATOM 755 CB THR A 51 1.491 -3.129 0.713 1.00 0.00 C ATOM 756 OG1 THR A 51 2.682 -2.443 1.088 1.00 0.00 O ATOM 757 CG2 THR A 51 0.925 -3.645 2.037 1.00 0.00 C ATOM 0 H THR A 51 2.640 -2.648 -1.361 1.00 0.00 H new ATOM 0 HA THR A 51 2.741 -4.823 0.345 1.00 0.00 H new ATOM 0 HB THR A 51 0.727 -2.551 0.193 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.800 -1.656 0.516 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.592 -2.803 2.643 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.081 -4.306 1.839 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.698 -4.195 2.574 1.00 0.00 H new ATOM 765 N ILE A 52 0.280 -5.057 -1.704 1.00 0.00 N ATOM 766 CA ILE A 52 -0.777 -5.939 -2.168 1.00 0.00 C ATOM 767 C ILE A 52 -0.166 -7.267 -2.619 1.00 0.00 C ATOM 768 O ILE A 52 -0.333 -8.289 -1.955 1.00 0.00 O ATOM 769 CB ILE A 52 -1.616 -5.250 -3.246 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.585 -4.241 -2.626 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.340 -6.278 -4.118 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.218 -3.356 -3.701 1.00 0.00 C ATOM 0 H ILE A 52 0.498 -4.285 -2.334 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.468 -6.165 -1.356 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.943 -4.692 -3.897 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.366 -4.770 -2.079 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.056 -3.620 -1.904 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -2.929 -5.762 -4.876 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.608 -6.923 -4.604 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -3.000 -6.883 -3.496 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -3.902 -2.648 -3.233 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.436 -2.810 -4.229 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.767 -3.978 -4.408 1.00 0.00 H new ATOM 784 N ASP A 53 0.529 -7.209 -3.745 1.00 0.00 N ATOM 785 CA ASP A 53 1.166 -8.395 -4.293 1.00 0.00 C ATOM 786 C ASP A 53 1.778 -9.212 -3.154 1.00 0.00 C ATOM 787 O ASP A 53 1.730 -10.441 -3.172 1.00 0.00 O ATOM 788 CB ASP A 53 2.289 -8.019 -5.262 1.00 0.00 C ATOM 789 CG ASP A 53 2.562 -9.044 -6.365 1.00 0.00 C ATOM 790 OD1 ASP A 53 3.387 -9.947 -6.109 1.00 0.00 O ATOM 791 OD2 ASP A 53 1.939 -8.901 -7.439 1.00 0.00 O ATOM 0 H ASP A 53 0.665 -6.360 -4.293 1.00 0.00 H new ATOM 0 HA ASP A 53 0.408 -8.970 -4.825 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.043 -7.064 -5.727 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.206 -7.869 -4.692 1.00 0.00 H new ATOM 796 N GLN A 54 2.340 -8.497 -2.190 1.00 0.00 N ATOM 797 CA GLN A 54 2.960 -9.141 -1.045 1.00 0.00 C ATOM 798 C GLN A 54 1.959 -10.064 -0.348 1.00 0.00 C ATOM 799 O GLN A 54 2.092 -11.286 -0.407 1.00 0.00 O ATOM 800 CB GLN A 54 3.520 -8.103 -0.070 1.00 0.00 C ATOM 801 CG GLN A 54 5.006 -8.351 0.200 1.00 0.00 C ATOM 802 CD GLN A 54 5.214 -9.662 0.961 1.00 0.00 C ATOM 803 OE1 GLN A 54 4.431 -10.594 0.869 1.00 0.00 O ATOM 804 NE2 GLN A 54 6.309 -9.682 1.715 1.00 0.00 N ATOM 0 H GLN A 54 2.379 -7.478 -2.179 1.00 0.00 H new ATOM 0 HA GLN A 54 3.794 -9.746 -1.400 1.00 0.00 H new ATOM 0 HB2 GLN A 54 3.383 -7.102 -0.480 1.00 0.00 H new ATOM 0 HB3 GLN A 54 2.965 -8.142 0.867 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.550 -8.384 -0.744 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.418 -7.523 0.776 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.922 -8.867 1.746 1.00 0.00 H new ATOM 0 HE22 GLN A 54 6.536 -10.512 2.262 1.00 0.00 H new ATOM 813 N LEU A 55 0.980 -9.446 0.295 1.00 0.00 N ATOM 814 CA LEU A 55 -0.043 -10.197 1.002 1.00 0.00 C ATOM 815 C LEU A 55 -0.664 -11.223 0.053 1.00 0.00 C ATOM 816 O LEU A 55 -1.020 -12.324 0.470 1.00 0.00 O ATOM 817 CB LEU A 55 -1.063 -9.248 1.635 1.00 0.00 C ATOM 818 CG LEU A 55 -0.492 -8.165 2.553 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.542 -7.094 2.856 1.00 0.00 C ATOM 820 CD2 LEU A 55 0.086 -8.778 3.830 1.00 0.00 C ATOM 0 H LEU A 55 0.873 -8.433 0.341 1.00 0.00 H new ATOM 0 HA LEU A 55 0.397 -10.753 1.830 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.622 -8.761 0.836 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.776 -9.842 2.207 1.00 0.00 H new ATOM 0 HG LEU A 55 0.329 -7.673 2.032 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -1.111 -6.336 3.510 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -1.866 -6.628 1.925 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.399 -7.554 3.349 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.485 -7.987 4.465 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.699 -9.311 4.365 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.885 -9.473 3.571 1.00 0.00 H new ATOM 832 N LEU A 56 -0.775 -10.826 -1.206 1.00 0.00 N ATOM 833 CA LEU A 56 -1.347 -11.697 -2.219 1.00 0.00 C ATOM 834 C LEU A 56 -0.681 -13.072 -2.137 1.00 0.00 C ATOM 835 O LEU A 56 -1.342 -14.071 -1.858 1.00 0.00 O ATOM 836 CB LEU A 56 -1.251 -11.048 -3.601 1.00 0.00 C ATOM 837 CG LEU A 56 -2.513 -10.341 -4.099 1.00 0.00 C ATOM 838 CD1 LEU A 56 -2.198 -9.428 -5.285 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.613 -11.352 -4.430 1.00 0.00 C ATOM 0 H LEU A 56 -0.478 -9.912 -1.548 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.411 -11.846 -2.037 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.436 -10.325 -3.585 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.980 -11.818 -4.324 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.889 -9.707 -3.296 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.112 -8.938 -5.620 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.472 -8.674 -4.981 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.785 -10.021 -6.101 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.499 -10.824 -4.782 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -3.262 -12.030 -5.208 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.863 -11.924 -3.536 1.00 0.00 H new