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 Set 1.1: A 44 ASN : amide:sc= -3.81! C(o=-6.9!,f=-19!) USER MOD Set 1.2: A 54 GLN : amide:sc= -3.12 K(o=-6.9,f=-11!) USER MOD Single : A 22 MET CE :methyl 175:sc= -5.47! (180deg=-5.51) 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 -133:sc= -0.203 (180deg=-3.87!) USER MOD Single : A 31 ASN : amide:sc= -0.0426 K(o=-0.043,f=-0.73) USER MOD Single : A 32 MET CE :methyl 150:sc= 0 (180deg=-0.173) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 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 96:sc= -1.03! USER MOD ----------------------------------------------------------------- ATOM 304 N ALA A 21 -6.560 2.934 3.677 1.00 0.00 N ATOM 305 CA ALA A 21 -5.752 1.876 3.095 1.00 0.00 C ATOM 306 C ALA A 21 -5.997 0.573 3.859 1.00 0.00 C ATOM 307 O ALA A 21 -6.389 -0.432 3.270 1.00 0.00 O ATOM 308 CB ALA A 21 -4.280 2.292 3.108 1.00 0.00 C ATOM 0 HA ALA A 21 -6.033 1.706 2.056 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.674 1.498 2.671 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.155 3.206 2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.961 2.469 4.135 1.00 0.00 H new ATOM 314 N MET A 22 -5.755 0.634 5.161 1.00 0.00 N ATOM 315 CA MET A 22 -5.945 -0.528 6.012 1.00 0.00 C ATOM 316 C MET A 22 -7.273 -1.222 5.705 1.00 0.00 C ATOM 317 O MET A 22 -7.319 -2.441 5.546 1.00 0.00 O ATOM 318 CB MET A 22 -5.922 -0.095 7.479 1.00 0.00 C ATOM 319 CG MET A 22 -4.567 0.509 7.852 1.00 0.00 C ATOM 320 SD MET A 22 -3.264 -0.667 7.527 1.00 0.00 S ATOM 321 CE MET A 22 -3.533 -1.807 8.873 1.00 0.00 C ATOM 0 H MET A 22 -5.429 1.470 5.646 1.00 0.00 H new ATOM 0 HA MET A 22 -5.136 -1.233 5.819 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.711 0.635 7.659 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.130 -0.953 8.118 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.396 1.421 7.280 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.562 0.788 8.906 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.858 -2.657 8.771 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.341 -1.303 9.820 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.564 -2.159 8.851 1.00 0.00 H new ATOM 331 N ASP A 23 -8.322 -0.416 5.630 1.00 0.00 N ATOM 332 CA ASP A 23 -9.648 -0.937 5.344 1.00 0.00 C ATOM 333 C ASP A 23 -9.582 -1.840 4.111 1.00 0.00 C ATOM 334 O ASP A 23 -10.043 -2.980 4.146 1.00 0.00 O ATOM 335 CB ASP A 23 -10.633 0.195 5.048 1.00 0.00 C ATOM 336 CG ASP A 23 -11.962 0.110 5.802 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.672 -0.896 5.588 1.00 0.00 O ATOM 338 OD2 ASP A 23 -12.237 1.054 6.575 1.00 0.00 O ATOM 0 H ASP A 23 -8.280 0.595 5.762 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.988 -1.491 6.219 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.155 1.144 5.290 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.840 0.206 3.978 1.00 0.00 H new ATOM 343 N ASP A 24 -9.003 -1.298 3.050 1.00 0.00 N ATOM 344 CA ASP A 24 -8.870 -2.040 1.808 1.00 0.00 C ATOM 345 C ASP A 24 -8.296 -3.427 2.107 1.00 0.00 C ATOM 346 O ASP A 24 -8.927 -4.440 1.812 1.00 0.00 O ATOM 347 CB ASP A 24 -7.918 -1.332 0.842 1.00 0.00 C ATOM 348 CG ASP A 24 -8.407 -1.252 -0.605 1.00 0.00 C ATOM 349 OD1 ASP A 24 -9.517 -0.711 -0.800 1.00 0.00 O ATOM 350 OD2 ASP A 24 -7.660 -1.732 -1.484 1.00 0.00 O ATOM 0 H ASP A 24 -8.620 -0.353 3.025 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.857 -2.113 1.352 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.741 -0.320 1.206 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.958 -1.849 0.857 1.00 0.00 H new ATOM 355 N PHE A 25 -7.106 -3.426 2.688 1.00 0.00 N ATOM 356 CA PHE A 25 -6.439 -4.671 3.030 1.00 0.00 C ATOM 357 C PHE A 25 -7.315 -5.528 3.947 1.00 0.00 C ATOM 358 O PHE A 25 -7.389 -6.744 3.781 1.00 0.00 O ATOM 359 CB PHE A 25 -5.154 -4.301 3.772 1.00 0.00 C ATOM 360 CG PHE A 25 -4.138 -3.542 2.917 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.781 -4.025 1.696 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.592 -2.385 3.376 1.00 0.00 C ATOM 363 CE1 PHE A 25 -2.838 -3.321 0.902 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.649 -1.680 2.582 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.292 -2.163 1.362 1.00 0.00 C ATOM 0 H PHE A 25 -6.586 -2.583 2.931 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.236 -5.245 2.126 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.410 -3.693 4.639 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.689 -5.212 4.148 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.215 -4.944 1.331 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.875 -2.002 4.345 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.554 -3.705 -0.067 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.216 -0.761 2.947 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.575 -1.627 0.758 1.00 0.00 H new ATOM 375 N LYS A 26 -7.956 -4.859 4.894 1.00 0.00 N ATOM 376 CA LYS A 26 -8.824 -5.544 5.838 1.00 0.00 C ATOM 377 C LYS A 26 -9.881 -6.338 5.068 1.00 0.00 C ATOM 378 O LYS A 26 -10.170 -7.484 5.407 1.00 0.00 O ATOM 379 CB LYS A 26 -9.411 -4.551 6.843 1.00 0.00 C ATOM 380 CG LYS A 26 -8.490 -4.387 8.054 1.00 0.00 C ATOM 381 CD LYS A 26 -8.273 -5.725 8.763 1.00 0.00 C ATOM 382 CE LYS A 26 -8.084 -5.524 10.268 1.00 0.00 C ATOM 383 NZ LYS A 26 -9.369 -5.702 10.980 1.00 0.00 N ATOM 0 H LYS A 26 -7.892 -3.850 5.028 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.254 -6.261 6.429 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.559 -3.585 6.361 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.391 -4.897 7.171 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.530 -3.982 7.733 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.923 -3.669 8.750 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.127 -6.378 8.584 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.398 -6.224 8.346 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.350 -6.235 10.647 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.690 -4.526 10.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.223 -5.562 12.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.059 -5.007 10.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.730 -6.663 10.810 1.00 0.00 H new ATOM 397 N THR A 27 -10.429 -5.696 4.046 1.00 0.00 N ATOM 398 CA THR A 27 -11.448 -6.329 3.226 1.00 0.00 C ATOM 399 C THR A 27 -10.811 -7.335 2.266 1.00 0.00 C ATOM 400 O THR A 27 -11.372 -8.401 2.016 1.00 0.00 O ATOM 401 CB THR A 27 -12.235 -5.225 2.515 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.494 -5.211 3.184 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.584 -5.591 1.072 1.00 0.00 C ATOM 0 H THR A 27 -10.187 -4.745 3.768 1.00 0.00 H new ATOM 0 HA THR A 27 -12.145 -6.905 3.835 1.00 0.00 H new ATOM 0 HB THR A 27 -11.655 -4.302 2.525 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.067 -4.522 2.788 1.00 0.00 H new ATOM 0 HG21 THR A 27 -13.142 -4.774 0.614 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.667 -5.765 0.509 1.00 0.00 H new ATOM 0 HG23 THR A 27 -13.192 -6.495 1.063 1.00 0.00 H new ATOM 411 N MET A 28 -9.648 -6.961 1.753 1.00 0.00 N ATOM 412 CA MET A 28 -8.929 -7.817 0.825 1.00 0.00 C ATOM 413 C MET A 28 -8.498 -9.120 1.503 1.00 0.00 C ATOM 414 O MET A 28 -8.705 -10.204 0.961 1.00 0.00 O ATOM 415 CB MET A 28 -7.694 -7.081 0.303 1.00 0.00 C ATOM 416 CG MET A 28 -8.094 -5.867 -0.537 1.00 0.00 C ATOM 417 SD MET A 28 -7.825 -6.208 -2.269 1.00 0.00 S ATOM 418 CE MET A 28 -6.051 -6.401 -2.275 1.00 0.00 C ATOM 0 H MET A 28 -9.186 -6.076 1.963 1.00 0.00 H new ATOM 0 HA MET A 28 -9.594 -8.062 -0.003 1.00 0.00 H new ATOM 0 HB2 MET A 28 -7.076 -6.760 1.142 1.00 0.00 H new ATOM 0 HB3 MET A 28 -7.088 -7.760 -0.298 1.00 0.00 H new ATOM 0 HG2 MET A 28 -9.142 -5.624 -0.364 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.511 -4.997 -0.234 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.625 -5.827 -3.098 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.642 -6.039 -1.331 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.800 -7.454 -2.399 1.00 0.00 H new ATOM 428 N PHE A 29 -7.907 -8.970 2.680 1.00 0.00 N ATOM 429 CA PHE A 29 -7.446 -10.121 3.437 1.00 0.00 C ATOM 430 C PHE A 29 -7.875 -10.020 4.903 1.00 0.00 C ATOM 431 O PHE A 29 -7.257 -9.301 5.686 1.00 0.00 O ATOM 432 CB PHE A 29 -5.918 -10.121 3.364 1.00 0.00 C ATOM 433 CG PHE A 29 -5.363 -10.112 1.939 1.00 0.00 C ATOM 434 CD1 PHE A 29 -5.292 -8.945 1.243 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.941 -11.271 1.366 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.777 -8.937 -0.080 1.00 0.00 C ATOM 437 CE2 PHE A 29 -4.426 -11.263 0.043 1.00 0.00 C ATOM 438 CZ PHE A 29 -4.355 -10.097 -0.652 1.00 0.00 C ATOM 0 H PHE A 29 -7.737 -8.069 3.127 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.873 -11.034 3.023 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.539 -9.248 3.896 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.540 -11.001 3.885 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.628 -8.024 1.697 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.998 -12.198 1.918 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.720 -8.011 -0.632 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -4.091 -12.184 -0.411 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.963 -10.091 -1.659 1.00 0.00 H new ATOM 448 N PRO A 30 -8.958 -10.771 5.237 1.00 0.00 N ATOM 449 CA PRO A 30 -9.477 -10.774 6.595 1.00 0.00 C ATOM 450 C PRO A 30 -8.578 -11.593 7.523 1.00 0.00 C ATOM 451 O PRO A 30 -8.392 -11.236 8.686 1.00 0.00 O ATOM 452 CB PRO A 30 -10.882 -11.339 6.477 1.00 0.00 C ATOM 453 CG PRO A 30 -10.931 -12.062 5.141 1.00 0.00 C ATOM 454 CD PRO A 30 -9.715 -11.635 4.336 1.00 0.00 C ATOM 0 HA PRO A 30 -9.499 -9.779 7.040 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.098 -12.022 7.299 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.627 -10.544 6.518 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.930 -13.142 5.291 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.848 -11.815 4.607 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.124 -12.496 4.024 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.007 -11.104 3.430 1.00 0.00 H new ATOM 462 N ASN A 31 -8.045 -12.675 6.976 1.00 0.00 N ATOM 463 CA ASN A 31 -7.171 -13.548 7.741 1.00 0.00 C ATOM 464 C ASN A 31 -5.952 -12.753 8.214 1.00 0.00 C ATOM 465 O ASN A 31 -5.354 -13.079 9.238 1.00 0.00 O ATOM 466 CB ASN A 31 -6.672 -14.714 6.886 1.00 0.00 C ATOM 467 CG ASN A 31 -7.840 -15.449 6.225 1.00 0.00 C ATOM 468 OD1 ASN A 31 -8.966 -15.426 6.694 1.00 0.00 O ATOM 469 ND2 ASN A 31 -7.510 -16.100 5.113 1.00 0.00 N ATOM 0 H ASN A 31 -8.202 -12.967 6.011 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.738 -13.938 8.586 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.991 -14.343 6.120 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.105 -15.408 7.507 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.219 -16.621 4.598 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.548 -16.078 4.776 1.00 0.00 H new ATOM 476 N MET A 32 -5.620 -11.726 7.446 1.00 0.00 N ATOM 477 CA MET A 32 -4.484 -10.883 7.774 1.00 0.00 C ATOM 478 C MET A 32 -4.708 -10.150 9.099 1.00 0.00 C ATOM 479 O MET A 32 -5.832 -10.090 9.596 1.00 0.00 O ATOM 480 CB MET A 32 -4.266 -9.861 6.656 1.00 0.00 C ATOM 481 CG MET A 32 -3.039 -10.221 5.816 1.00 0.00 C ATOM 482 SD MET A 32 -3.223 -11.863 5.140 1.00 0.00 S ATOM 483 CE MET A 32 -1.632 -12.054 4.354 1.00 0.00 C ATOM 0 H MET A 32 -6.118 -11.459 6.597 1.00 0.00 H new ATOM 0 HA MET A 32 -3.603 -11.517 7.876 1.00 0.00 H new ATOM 0 HB2 MET A 32 -5.149 -9.821 6.018 1.00 0.00 H new ATOM 0 HB3 MET A 32 -4.138 -8.868 7.086 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.915 -9.498 5.009 1.00 0.00 H new ATOM 0 HG3 MET A 32 -2.140 -10.170 6.430 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.350 -13.107 4.354 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.688 -11.693 3.327 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.885 -11.478 4.900 1.00 0.00 H new ATOM 493 N ASP A 33 -3.622 -9.612 9.632 1.00 0.00 N ATOM 494 CA ASP A 33 -3.686 -8.886 10.889 1.00 0.00 C ATOM 495 C ASP A 33 -3.245 -7.439 10.661 1.00 0.00 C ATOM 496 O ASP A 33 -2.263 -7.189 9.963 1.00 0.00 O ATOM 497 CB ASP A 33 -2.753 -9.506 11.932 1.00 0.00 C ATOM 498 CG ASP A 33 -3.431 -9.924 13.238 1.00 0.00 C ATOM 499 OD1 ASP A 33 -4.198 -9.094 13.771 1.00 0.00 O ATOM 500 OD2 ASP A 33 -3.166 -11.065 13.675 1.00 0.00 O ATOM 0 H ASP A 33 -2.692 -9.664 9.216 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.713 -8.931 11.252 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.272 -10.381 11.494 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.964 -8.791 12.163 1.00 0.00 H new ATOM 505 N TYR A 34 -3.992 -6.525 11.262 1.00 0.00 N ATOM 506 CA TYR A 34 -3.690 -5.109 11.133 1.00 0.00 C ATOM 507 C TYR A 34 -2.192 -4.850 11.306 1.00 0.00 C ATOM 508 O TYR A 34 -1.649 -3.912 10.724 1.00 0.00 O ATOM 509 CB TYR A 34 -4.450 -4.411 12.262 1.00 0.00 C ATOM 510 CG TYR A 34 -4.661 -2.913 12.037 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.584 -2.478 11.107 1.00 0.00 C ATOM 512 CD2 TYR A 34 -3.929 -1.996 12.763 1.00 0.00 C ATOM 513 CE1 TYR A 34 -5.783 -1.068 10.895 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.128 -0.585 12.551 1.00 0.00 C ATOM 515 CZ TYR A 34 -5.045 -0.191 11.628 1.00 0.00 C ATOM 516 OH TYR A 34 -5.232 1.141 11.427 1.00 0.00 O ATOM 0 H TYR A 34 -4.806 -6.737 11.840 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.978 -4.744 10.147 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.422 -4.890 12.383 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.906 -4.555 13.195 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.157 -3.196 10.538 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.207 -2.336 13.490 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.502 -0.714 10.171 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.562 0.143 13.113 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.639 1.648 12.020 1.00 0.00 H new ATOM 526 N ASP A 35 -1.566 -5.698 12.108 1.00 0.00 N ATOM 527 CA ASP A 35 -0.141 -5.573 12.365 1.00 0.00 C ATOM 528 C ASP A 35 0.639 -6.107 11.162 1.00 0.00 C ATOM 529 O ASP A 35 1.643 -5.522 10.759 1.00 0.00 O ATOM 530 CB ASP A 35 0.271 -6.386 13.594 1.00 0.00 C ATOM 531 CG ASP A 35 0.650 -5.556 14.821 1.00 0.00 C ATOM 532 OD1 ASP A 35 -0.287 -5.054 15.479 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.869 -5.442 15.075 1.00 0.00 O ATOM 0 H ASP A 35 -2.019 -6.475 12.589 1.00 0.00 H new ATOM 0 HA ASP A 35 0.079 -4.520 12.539 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.550 -7.051 13.863 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.118 -7.018 13.326 1.00 0.00 H new ATOM 538 N ILE A 36 0.147 -7.212 10.621 1.00 0.00 N ATOM 539 CA ILE A 36 0.785 -7.831 9.472 1.00 0.00 C ATOM 540 C ILE A 36 0.628 -6.918 8.254 1.00 0.00 C ATOM 541 O ILE A 36 1.602 -6.633 7.559 1.00 0.00 O ATOM 542 CB ILE A 36 0.242 -9.245 9.255 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.373 -10.084 10.528 1.00 0.00 C ATOM 544 CG2 ILE A 36 0.917 -9.913 8.056 1.00 0.00 C ATOM 545 CD1 ILE A 36 1.715 -9.829 11.216 1.00 0.00 C ATOM 0 H ILE A 36 -0.686 -7.695 10.957 1.00 0.00 H new ATOM 0 HA ILE A 36 1.854 -7.949 9.647 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.821 -9.172 9.026 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.442 -9.844 11.211 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.282 -11.142 10.282 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.513 -10.917 7.924 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.728 -9.325 7.158 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.991 -9.974 8.231 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.783 -10.437 12.118 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.527 -10.093 10.538 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.793 -8.775 11.483 1.00 0.00 H new ATOM 557 N ILE A 37 -0.605 -6.486 8.033 1.00 0.00 N ATOM 558 CA ILE A 37 -0.901 -5.612 6.911 1.00 0.00 C ATOM 559 C ILE A 37 0.091 -4.447 6.901 1.00 0.00 C ATOM 560 O ILE A 37 0.795 -4.235 5.915 1.00 0.00 O ATOM 561 CB ILE A 37 -2.366 -5.172 6.947 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.296 -6.327 6.568 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.591 -3.942 6.065 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.494 -6.400 7.516 1.00 0.00 C ATOM 0 H ILE A 37 -1.410 -6.725 8.612 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.775 -6.146 5.969 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.611 -4.884 7.970 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.646 -6.196 5.544 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.745 -7.267 6.599 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.640 -3.650 6.109 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.971 -3.120 6.422 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.323 -4.179 5.035 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.139 -7.229 7.224 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.142 -6.555 8.536 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.056 -5.468 7.464 1.00 0.00 H new ATOM 576 N GLU A 38 0.114 -3.722 8.010 1.00 0.00 N ATOM 577 CA GLU A 38 1.008 -2.585 8.142 1.00 0.00 C ATOM 578 C GLU A 38 2.456 -3.017 7.904 1.00 0.00 C ATOM 579 O GLU A 38 3.191 -2.362 7.166 1.00 0.00 O ATOM 580 CB GLU A 38 0.852 -1.920 9.511 1.00 0.00 C ATOM 581 CG GLU A 38 -0.493 -1.198 9.620 1.00 0.00 C ATOM 582 CD GLU A 38 -0.332 0.161 10.305 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.695 0.329 10.998 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.239 1.000 10.120 1.00 0.00 O ATOM 0 H GLU A 38 -0.472 -3.900 8.825 1.00 0.00 H new ATOM 0 HA GLU A 38 0.740 -1.848 7.385 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.929 -2.673 10.296 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.664 -1.210 9.669 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.917 -1.060 8.626 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.195 -1.812 10.184 1.00 0.00 H new ATOM 591 N CYS A 39 2.824 -4.118 8.544 1.00 0.00 N ATOM 592 CA CYS A 39 4.171 -4.646 8.411 1.00 0.00 C ATOM 593 C CYS A 39 4.578 -4.559 6.939 1.00 0.00 C ATOM 594 O CYS A 39 5.658 -4.064 6.618 1.00 0.00 O ATOM 595 CB CYS A 39 4.274 -6.074 8.949 1.00 0.00 C ATOM 596 SG CYS A 39 5.139 -6.075 10.562 1.00 0.00 S ATOM 0 H CYS A 39 2.213 -4.658 9.156 1.00 0.00 H new ATOM 0 HA CYS A 39 4.859 -4.051 9.012 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.278 -6.502 9.061 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.812 -6.701 8.238 1.00 0.00 H new ATOM 0 HG CYS A 39 5.219 -7.292 11.011 1.00 0.00 H new ATOM 602 N VAL A 40 3.693 -5.049 6.083 1.00 0.00 N ATOM 603 CA VAL A 40 3.947 -5.033 4.653 1.00 0.00 C ATOM 604 C VAL A 40 4.067 -3.584 4.177 1.00 0.00 C ATOM 605 O VAL A 40 5.018 -3.233 3.479 1.00 0.00 O ATOM 606 CB VAL A 40 2.856 -5.815 3.919 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.235 -6.041 2.454 1.00 0.00 C ATOM 608 CG2 VAL A 40 2.566 -7.142 4.622 1.00 0.00 C ATOM 0 H VAL A 40 2.799 -5.460 6.353 1.00 0.00 H new ATOM 0 HA VAL A 40 4.891 -5.529 4.427 1.00 0.00 H new ATOM 0 HB VAL A 40 1.944 -5.219 3.940 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.443 -6.599 1.955 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.367 -5.079 1.960 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.165 -6.607 2.402 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.787 -7.678 4.080 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.473 -7.746 4.647 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.231 -6.948 5.641 1.00 0.00 H new ATOM 618 N LEU A 41 3.090 -2.781 4.573 1.00 0.00 N ATOM 619 CA LEU A 41 3.074 -1.378 4.195 1.00 0.00 C ATOM 620 C LEU A 41 4.462 -0.777 4.427 1.00 0.00 C ATOM 621 O LEU A 41 5.020 -0.134 3.538 1.00 0.00 O ATOM 622 CB LEU A 41 1.953 -0.639 4.928 1.00 0.00 C ATOM 623 CG LEU A 41 0.536 -0.884 4.407 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.499 -0.170 5.278 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.417 -0.487 2.934 1.00 0.00 C ATOM 0 H LEU A 41 2.304 -3.076 5.152 1.00 0.00 H new ATOM 0 HA LEU A 41 2.853 -1.271 3.133 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.986 -0.922 5.980 1.00 0.00 H new ATOM 0 HB3 LEU A 41 2.157 0.431 4.879 1.00 0.00 H new ATOM 0 HG LEU A 41 0.329 -1.952 4.470 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.498 -0.360 4.886 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.433 -0.542 6.300 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.304 0.902 5.269 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.600 -0.671 2.589 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.652 0.571 2.822 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.114 -1.078 2.340 1.00 0.00 H new ATOM 637 N ARG A 42 4.979 -1.006 5.625 1.00 0.00 N ATOM 638 CA ARG A 42 6.291 -0.495 5.984 1.00 0.00 C ATOM 639 C ARG A 42 7.386 -1.310 5.292 1.00 0.00 C ATOM 640 O ARG A 42 8.371 -0.750 4.812 1.00 0.00 O ATOM 641 CB ARG A 42 6.506 -0.546 7.498 1.00 0.00 C ATOM 642 CG ARG A 42 5.257 -0.076 8.246 1.00 0.00 C ATOM 643 CD ARG A 42 5.631 0.795 9.446 1.00 0.00 C ATOM 644 NE ARG A 42 4.440 1.028 10.293 1.00 0.00 N ATOM 645 CZ ARG A 42 4.447 1.768 11.411 1.00 0.00 C ATOM 646 NH1 ARG A 42 5.581 2.350 11.822 1.00 0.00 N ATOM 647 NH2 ARG A 42 3.318 1.925 12.116 1.00 0.00 N ATOM 0 H ARG A 42 4.513 -1.539 6.360 1.00 0.00 H new ATOM 0 HA ARG A 42 6.344 0.543 5.656 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.753 -1.564 7.800 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.355 0.082 7.770 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.614 0.488 7.570 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.685 -0.940 8.584 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.413 0.309 10.029 1.00 0.00 H new ATOM 0 HD3 ARG A 42 6.035 1.747 9.103 1.00 0.00 H new ATOM 0 HE ARG A 42 3.559 0.599 10.009 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.440 2.230 11.284 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.586 2.913 12.673 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.455 1.482 11.802 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.322 2.488 12.967 1.00 0.00 H new ATOM 661 N ALA A 43 7.177 -2.618 5.263 1.00 0.00 N ATOM 662 CA ALA A 43 8.134 -3.515 4.639 1.00 0.00 C ATOM 663 C ALA A 43 8.211 -3.209 3.141 1.00 0.00 C ATOM 664 O ALA A 43 9.119 -3.675 2.455 1.00 0.00 O ATOM 665 CB ALA A 43 7.733 -4.964 4.918 1.00 0.00 C ATOM 0 H ALA A 43 6.359 -3.078 5.662 1.00 0.00 H new ATOM 0 HA ALA A 43 9.129 -3.366 5.058 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.451 -5.637 4.450 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.721 -5.138 5.994 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.740 -5.152 4.509 1.00 0.00 H new ATOM 671 N ASN A 44 7.246 -2.428 2.679 1.00 0.00 N ATOM 672 CA ASN A 44 7.193 -2.054 1.276 1.00 0.00 C ATOM 673 C ASN A 44 7.411 -0.545 1.146 1.00 0.00 C ATOM 674 O ASN A 44 7.572 -0.031 0.040 1.00 0.00 O ATOM 675 CB ASN A 44 5.829 -2.389 0.668 1.00 0.00 C ATOM 676 CG ASN A 44 5.693 -3.892 0.420 1.00 0.00 C ATOM 677 OD1 ASN A 44 5.576 -4.354 -0.704 1.00 0.00 O ATOM 678 ND2 ASN A 44 5.715 -4.628 1.527 1.00 0.00 N ATOM 0 H ASN A 44 6.494 -2.044 3.251 1.00 0.00 H new ATOM 0 HA ASN A 44 7.969 -2.609 0.749 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.037 -2.054 1.337 1.00 0.00 H new ATOM 0 HB3 ASN A 44 5.703 -1.849 -0.270 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.631 -5.643 1.467 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.816 -4.178 2.437 1.00 0.00 H new ATOM 685 N SER A 45 7.410 0.122 2.290 1.00 0.00 N ATOM 686 CA SER A 45 7.607 1.561 2.318 1.00 0.00 C ATOM 687 C SER A 45 6.455 2.260 1.593 1.00 0.00 C ATOM 688 O SER A 45 6.597 2.667 0.441 1.00 0.00 O ATOM 689 CB SER A 45 8.945 1.947 1.684 1.00 0.00 C ATOM 690 OG SER A 45 10.038 1.733 2.573 1.00 0.00 O ATOM 0 H SER A 45 7.276 -0.308 3.205 1.00 0.00 H new ATOM 0 HA SER A 45 7.623 1.884 3.359 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.097 1.364 0.775 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.917 2.996 1.389 1.00 0.00 H new ATOM 0 HG SER A 45 10.874 1.990 2.131 1.00 0.00 H new ATOM 696 N GLY A 46 5.339 2.379 2.298 1.00 0.00 N ATOM 697 CA GLY A 46 4.164 3.022 1.736 1.00 0.00 C ATOM 698 C GLY A 46 4.011 2.684 0.252 1.00 0.00 C ATOM 699 O GLY A 46 4.560 3.374 -0.605 1.00 0.00 O ATOM 0 H GLY A 46 5.224 2.041 3.253 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.275 2.702 2.279 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.242 4.102 1.861 1.00 0.00 H new ATOM 703 N ALA A 47 3.261 1.622 -0.006 1.00 0.00 N ATOM 704 CA ALA A 47 3.029 1.184 -1.372 1.00 0.00 C ATOM 705 C ALA A 47 1.948 0.101 -1.379 1.00 0.00 C ATOM 706 O ALA A 47 2.233 -1.067 -1.119 1.00 0.00 O ATOM 707 CB ALA A 47 4.345 0.698 -1.983 1.00 0.00 C ATOM 0 H ALA A 47 2.806 1.052 0.708 1.00 0.00 H new ATOM 0 HA ALA A 47 2.671 2.011 -1.985 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.171 0.369 -3.008 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.070 1.512 -1.981 1.00 0.00 H new ATOM 0 HB3 ALA A 47 4.733 -0.134 -1.396 1.00 0.00 H new ATOM 713 N VAL A 48 0.730 0.528 -1.679 1.00 0.00 N ATOM 714 CA VAL A 48 -0.395 -0.391 -1.724 1.00 0.00 C ATOM 715 C VAL A 48 -0.196 -1.379 -2.874 1.00 0.00 C ATOM 716 O VAL A 48 -0.122 -2.587 -2.654 1.00 0.00 O ATOM 717 CB VAL A 48 -1.706 0.392 -1.828 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.904 -0.555 -1.913 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.857 1.366 -0.658 1.00 0.00 C ATOM 0 H VAL A 48 0.498 1.498 -1.893 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.451 -0.972 -0.803 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.676 0.977 -2.747 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.823 0.027 -1.986 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.805 -1.189 -2.794 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.939 -1.178 -1.020 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.797 1.910 -0.756 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.855 0.811 0.280 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.027 2.072 -0.663 1.00 0.00 H new ATOM 729 N ASP A 49 -0.114 -0.829 -4.077 1.00 0.00 N ATOM 730 CA ASP A 49 0.076 -1.648 -5.263 1.00 0.00 C ATOM 731 C ASP A 49 1.075 -2.764 -4.952 1.00 0.00 C ATOM 732 O ASP A 49 0.986 -3.855 -5.514 1.00 0.00 O ATOM 733 CB ASP A 49 0.637 -0.819 -6.420 1.00 0.00 C ATOM 734 CG ASP A 49 -0.146 -0.924 -7.730 1.00 0.00 C ATOM 735 OD1 ASP A 49 -0.300 -2.068 -8.210 1.00 0.00 O ATOM 736 OD2 ASP A 49 -0.574 0.142 -8.222 1.00 0.00 O ATOM 0 H ASP A 49 -0.176 0.173 -4.256 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.893 -2.057 -5.549 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.668 0.227 -6.116 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.666 -1.128 -6.603 1.00 0.00 H new ATOM 741 N ALA A 50 2.002 -2.453 -4.059 1.00 0.00 N ATOM 742 CA ALA A 50 3.017 -3.417 -3.667 1.00 0.00 C ATOM 743 C ALA A 50 2.501 -4.244 -2.489 1.00 0.00 C ATOM 744 O ALA A 50 2.384 -5.464 -2.586 1.00 0.00 O ATOM 745 CB ALA A 50 4.319 -2.682 -3.339 1.00 0.00 C ATOM 0 H ALA A 50 2.072 -1.547 -3.595 1.00 0.00 H new ATOM 0 HA ALA A 50 3.229 -4.106 -4.485 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.080 -3.404 -3.045 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.659 -2.134 -4.218 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.146 -1.983 -2.520 1.00 0.00 H new ATOM 751 N THR A 51 2.204 -3.546 -1.402 1.00 0.00 N ATOM 752 CA THR A 51 1.703 -4.201 -0.206 1.00 0.00 C ATOM 753 C THR A 51 0.714 -5.307 -0.578 1.00 0.00 C ATOM 754 O THR A 51 0.581 -6.294 0.143 1.00 0.00 O ATOM 755 CB THR A 51 1.100 -3.127 0.703 1.00 0.00 C ATOM 756 OG1 THR A 51 2.188 -2.245 0.968 1.00 0.00 O ATOM 757 CG2 THR A 51 0.720 -3.673 2.081 1.00 0.00 C ATOM 0 H THR A 51 2.301 -2.534 -1.325 1.00 0.00 H new ATOM 0 HA THR A 51 2.506 -4.697 0.340 1.00 0.00 H new ATOM 0 HB THR A 51 0.218 -2.700 0.225 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.158 -1.491 0.343 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.297 -2.871 2.686 1.00 0.00 H new ATOM 0 HG22 THR A 51 -0.017 -4.468 1.967 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.608 -4.069 2.573 1.00 0.00 H new ATOM 765 N ILE A 52 0.045 -5.104 -1.703 1.00 0.00 N ATOM 766 CA ILE A 52 -0.928 -6.072 -2.180 1.00 0.00 C ATOM 767 C ILE A 52 -0.200 -7.336 -2.643 1.00 0.00 C ATOM 768 O ILE A 52 -0.366 -8.403 -2.055 1.00 0.00 O ATOM 769 CB ILE A 52 -1.821 -5.449 -3.255 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.757 -4.400 -2.650 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.589 -6.528 -4.022 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.501 -3.633 -3.744 1.00 0.00 C ATOM 0 H ILE A 52 0.157 -4.283 -2.298 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.598 -6.367 -1.373 1.00 0.00 H new ATOM 0 HB ILE A 52 -1.183 -4.935 -3.974 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.475 -4.886 -1.989 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.182 -3.704 -2.039 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.216 -6.059 -4.780 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.883 -7.205 -4.503 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -3.216 -7.090 -3.330 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.159 -2.894 -3.287 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.781 -3.128 -4.388 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -4.094 -4.329 -4.337 1.00 0.00 H new ATOM 784 N ASP A 53 0.592 -7.173 -3.693 1.00 0.00 N ATOM 785 CA ASP A 53 1.347 -8.287 -4.241 1.00 0.00 C ATOM 786 C ASP A 53 1.922 -9.122 -3.094 1.00 0.00 C ATOM 787 O ASP A 53 1.983 -10.347 -3.184 1.00 0.00 O ATOM 788 CB ASP A 53 2.514 -7.793 -5.097 1.00 0.00 C ATOM 789 CG ASP A 53 3.035 -8.802 -6.123 1.00 0.00 C ATOM 790 OD1 ASP A 53 2.373 -8.935 -7.175 1.00 0.00 O ATOM 791 OD2 ASP A 53 4.085 -9.416 -5.833 1.00 0.00 O ATOM 0 H ASP A 53 0.727 -6.286 -4.179 1.00 0.00 H new ATOM 0 HA ASP A 53 0.672 -8.880 -4.858 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.203 -6.890 -5.623 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.335 -7.511 -4.438 1.00 0.00 H new ATOM 796 N GLN A 54 2.328 -8.424 -2.043 1.00 0.00 N ATOM 797 CA GLN A 54 2.896 -9.086 -0.881 1.00 0.00 C ATOM 798 C GLN A 54 1.859 -10.008 -0.236 1.00 0.00 C ATOM 799 O GLN A 54 1.975 -11.230 -0.316 1.00 0.00 O ATOM 800 CB GLN A 54 3.424 -8.064 0.128 1.00 0.00 C ATOM 801 CG GLN A 54 4.945 -7.935 0.032 1.00 0.00 C ATOM 802 CD GLN A 54 5.346 -7.008 -1.117 1.00 0.00 C ATOM 803 OE1 GLN A 54 4.517 -6.436 -1.805 1.00 0.00 O ATOM 804 NE2 GLN A 54 6.660 -6.892 -1.286 1.00 0.00 N ATOM 0 H GLN A 54 2.275 -7.408 -1.972 1.00 0.00 H new ATOM 0 HA GLN A 54 3.740 -9.693 -1.209 1.00 0.00 H new ATOM 0 HB2 GLN A 54 2.961 -7.094 -0.055 1.00 0.00 H new ATOM 0 HB3 GLN A 54 3.144 -8.366 1.137 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.341 -7.548 0.971 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.388 -8.919 -0.119 1.00 0.00 H new ATOM 0 HE21 GLN A 54 7.300 -7.399 -0.674 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.028 -6.296 -2.027 1.00 0.00 H new ATOM 813 N LEU A 55 0.870 -9.387 0.389 1.00 0.00 N ATOM 814 CA LEU A 55 -0.187 -10.137 1.048 1.00 0.00 C ATOM 815 C LEU A 55 -0.678 -11.245 0.114 1.00 0.00 C ATOM 816 O LEU A 55 -1.040 -12.329 0.568 1.00 0.00 O ATOM 817 CB LEU A 55 -1.296 -9.196 1.522 1.00 0.00 C ATOM 818 CG LEU A 55 -0.865 -8.076 2.472 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.938 -6.990 2.563 1.00 0.00 C ATOM 820 CD2 LEU A 55 -0.499 -8.636 3.848 1.00 0.00 C ATOM 0 H LEU A 55 0.778 -8.373 0.453 1.00 0.00 H new ATOM 0 HA LEU A 55 0.193 -10.622 1.947 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.761 -8.744 0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -2.063 -9.791 2.018 1.00 0.00 H new ATOM 0 HG LEU A 55 0.032 -7.609 2.064 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -1.606 -6.207 3.244 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.108 -6.563 1.575 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.866 -7.425 2.935 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -0.196 -7.820 4.504 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -1.363 -9.144 4.276 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.324 -9.344 3.746 1.00 0.00 H new ATOM 832 N LEU A 56 -0.675 -10.934 -1.174 1.00 0.00 N ATOM 833 CA LEU A 56 -1.116 -11.890 -2.176 1.00 0.00 C ATOM 834 C LEU A 56 -0.301 -13.177 -2.039 1.00 0.00 C ATOM 835 O LEU A 56 -0.824 -14.205 -1.613 1.00 0.00 O ATOM 836 CB LEU A 56 -1.055 -11.268 -3.573 1.00 0.00 C ATOM 837 CG LEU A 56 -2.230 -10.368 -3.958 1.00 0.00 C ATOM 838 CD1 LEU A 56 -1.798 -9.306 -4.971 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.413 -11.196 -4.465 1.00 0.00 C ATOM 0 H LEU A 56 -0.374 -10.034 -1.547 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.161 -12.156 -2.016 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.137 -10.686 -3.650 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.985 -12.073 -4.305 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.565 -9.843 -3.063 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -2.652 -8.679 -5.228 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.012 -8.688 -4.537 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.422 -9.793 -5.871 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.235 -10.531 -4.732 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -3.108 -11.767 -5.342 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.740 -11.881 -3.682 1.00 0.00 H new