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= -3.31 K(o=-6.3,f=-18!) USER MOD Set 1.2: A 54 GLN : amide:sc= -2.97 K(o=-6.3,f=-9.8!) USER MOD Single : A 22 MET CE :methyl 176:sc= -4.62! (180deg=-4.7!) 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 -139:sc= -0.672 (180deg=-4.38!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 32 MET CE :methyl 145:sc= 0 (180deg=-0.505) 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 100:sc= -1.45! USER MOD ----------------------------------------------------------------- ATOM 304 N ALA A 21 -6.863 2.740 3.580 1.00 0.00 N ATOM 305 CA ALA A 21 -5.954 1.735 3.057 1.00 0.00 C ATOM 306 C ALA A 21 -6.147 0.428 3.828 1.00 0.00 C ATOM 307 O ALA A 21 -6.555 -0.581 3.255 1.00 0.00 O ATOM 308 CB ALA A 21 -4.517 2.253 3.138 1.00 0.00 C ATOM 0 HA ALA A 21 -6.169 1.533 2.007 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.836 1.498 2.745 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.426 3.166 2.549 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.264 2.464 4.177 1.00 0.00 H new ATOM 314 N MET A 22 -5.845 0.488 5.117 1.00 0.00 N ATOM 315 CA MET A 22 -5.980 -0.678 5.973 1.00 0.00 C ATOM 316 C MET A 22 -7.297 -1.407 5.702 1.00 0.00 C ATOM 317 O MET A 22 -7.310 -2.622 5.506 1.00 0.00 O ATOM 318 CB MET A 22 -5.929 -0.244 7.439 1.00 0.00 C ATOM 319 CG MET A 22 -4.577 0.389 7.777 1.00 0.00 C ATOM 320 SD MET A 22 -3.258 -0.756 7.411 1.00 0.00 S ATOM 321 CE MET A 22 -3.552 -1.981 8.676 1.00 0.00 C ATOM 0 H MET A 22 -5.507 1.327 5.589 1.00 0.00 H new ATOM 0 HA MET A 22 -5.158 -1.360 5.758 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.729 0.469 7.639 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.102 -1.106 8.083 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.442 1.307 7.204 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.549 0.664 8.831 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.856 -2.810 8.548 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.405 -1.532 9.658 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.575 -2.349 8.595 1.00 0.00 H new ATOM 331 N ASP A 23 -8.374 -0.635 5.699 1.00 0.00 N ATOM 332 CA ASP A 23 -9.694 -1.193 5.456 1.00 0.00 C ATOM 333 C ASP A 23 -9.660 -2.031 4.176 1.00 0.00 C ATOM 334 O ASP A 23 -10.145 -3.162 4.158 1.00 0.00 O ATOM 335 CB ASP A 23 -10.733 -0.086 5.268 1.00 0.00 C ATOM 336 CG ASP A 23 -12.010 -0.251 6.094 1.00 0.00 C ATOM 337 OD1 ASP A 23 -11.888 -0.749 7.234 1.00 0.00 O ATOM 338 OD2 ASP A 23 -13.080 0.124 5.568 1.00 0.00 O ATOM 0 H ASP A 23 -8.360 0.372 5.861 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.967 -1.802 6.318 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.274 0.869 5.523 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.004 -0.038 4.213 1.00 0.00 H new ATOM 343 N ASP A 24 -9.084 -1.445 3.137 1.00 0.00 N ATOM 344 CA ASP A 24 -8.981 -2.124 1.857 1.00 0.00 C ATOM 345 C ASP A 24 -8.358 -3.506 2.066 1.00 0.00 C ATOM 346 O ASP A 24 -8.913 -4.513 1.631 1.00 0.00 O ATOM 347 CB ASP A 24 -8.088 -1.344 0.890 1.00 0.00 C ATOM 348 CG ASP A 24 -8.674 -1.138 -0.508 1.00 0.00 C ATOM 349 OD1 ASP A 24 -9.783 -0.567 -0.580 1.00 0.00 O ATOM 350 OD2 ASP A 24 -7.999 -1.557 -1.473 1.00 0.00 O ATOM 0 H ASP A 24 -8.684 -0.507 3.156 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.983 -2.205 1.437 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.873 -0.368 1.325 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.137 -1.867 0.795 1.00 0.00 H new ATOM 355 N PHE A 25 -7.212 -3.508 2.732 1.00 0.00 N ATOM 356 CA PHE A 25 -6.508 -4.750 3.004 1.00 0.00 C ATOM 357 C PHE A 25 -7.338 -5.665 3.906 1.00 0.00 C ATOM 358 O PHE A 25 -7.386 -6.876 3.692 1.00 0.00 O ATOM 359 CB PHE A 25 -5.212 -4.379 3.729 1.00 0.00 C ATOM 360 CG PHE A 25 -4.214 -3.609 2.863 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.959 -4.018 1.591 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.580 -2.515 3.364 1.00 0.00 C ATOM 363 CE1 PHE A 25 -3.032 -3.303 0.787 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.654 -1.800 2.561 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.399 -2.209 1.289 1.00 0.00 C ATOM 0 H PHE A 25 -6.754 -2.670 3.091 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.316 -5.281 2.072 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.457 -3.778 4.605 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.736 -5.291 4.091 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.462 -4.887 1.192 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.782 -2.190 4.374 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.830 -3.628 -0.223 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.152 -0.931 2.960 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.694 -1.665 0.678 1.00 0.00 H new ATOM 375 N LYS A 26 -7.972 -5.052 4.895 1.00 0.00 N ATOM 376 CA LYS A 26 -8.798 -5.797 5.830 1.00 0.00 C ATOM 377 C LYS A 26 -9.824 -6.623 5.051 1.00 0.00 C ATOM 378 O LYS A 26 -10.093 -7.772 5.399 1.00 0.00 O ATOM 379 CB LYS A 26 -9.423 -4.855 6.861 1.00 0.00 C ATOM 380 CG LYS A 26 -8.505 -4.683 8.073 1.00 0.00 C ATOM 381 CD LYS A 26 -8.226 -6.029 8.745 1.00 0.00 C ATOM 382 CE LYS A 26 -8.022 -5.858 10.252 1.00 0.00 C ATOM 383 NZ LYS A 26 -9.326 -5.832 10.952 1.00 0.00 N ATOM 0 H LYS A 26 -7.930 -4.048 5.069 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.189 -6.499 6.401 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.613 -3.884 6.404 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.386 -5.250 7.183 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.566 -4.227 7.760 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.966 -4.003 8.790 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.057 -6.710 8.562 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.339 -6.483 8.304 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.412 -6.675 10.637 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.478 -4.934 10.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.169 -5.715 11.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.895 -5.038 10.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.831 -6.725 10.779 1.00 0.00 H new ATOM 397 N THR A 27 -10.368 -6.006 4.013 1.00 0.00 N ATOM 398 CA THR A 27 -11.358 -6.671 3.182 1.00 0.00 C ATOM 399 C THR A 27 -10.676 -7.624 2.199 1.00 0.00 C ATOM 400 O THR A 27 -11.211 -8.687 1.888 1.00 0.00 O ATOM 401 CB THR A 27 -12.201 -5.593 2.498 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.473 -5.692 3.132 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.490 -5.919 1.031 1.00 0.00 C ATOM 0 H THR A 27 -10.142 -5.053 3.728 1.00 0.00 H new ATOM 0 HA THR A 27 -12.023 -7.294 3.780 1.00 0.00 H new ATOM 0 HB THR A 27 -11.686 -4.635 2.563 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.082 -5.026 2.749 1.00 0.00 H new ATOM 0 HG21 THR A 27 -13.091 -5.122 0.593 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.550 -6.006 0.486 1.00 0.00 H new ATOM 0 HG23 THR A 27 -13.035 -6.861 0.968 1.00 0.00 H new ATOM 411 N MET A 28 -9.506 -7.209 1.737 1.00 0.00 N ATOM 412 CA MET A 28 -8.745 -8.013 0.796 1.00 0.00 C ATOM 413 C MET A 28 -8.282 -9.320 1.440 1.00 0.00 C ATOM 414 O MET A 28 -8.445 -10.394 0.862 1.00 0.00 O ATOM 415 CB MET A 28 -7.528 -7.221 0.315 1.00 0.00 C ATOM 416 CG MET A 28 -7.956 -5.969 -0.453 1.00 0.00 C ATOM 417 SD MET A 28 -7.587 -6.161 -2.189 1.00 0.00 S ATOM 418 CE MET A 28 -5.814 -6.354 -2.109 1.00 0.00 C ATOM 0 H MET A 28 -9.066 -6.326 1.997 1.00 0.00 H new ATOM 0 HA MET A 28 -9.389 -8.255 -0.049 1.00 0.00 H new ATOM 0 HB2 MET A 28 -6.915 -6.936 1.170 1.00 0.00 H new ATOM 0 HB3 MET A 28 -6.910 -7.851 -0.325 1.00 0.00 H new ATOM 0 HG2 MET A 28 -9.024 -5.796 -0.317 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.438 -5.095 -0.057 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.350 -5.796 -2.922 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.449 -5.975 -1.154 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.558 -7.410 -2.201 1.00 0.00 H new ATOM 428 N PHE A 29 -7.713 -9.188 2.630 1.00 0.00 N ATOM 429 CA PHE A 29 -7.225 -10.346 3.359 1.00 0.00 C ATOM 430 C PHE A 29 -7.698 -10.317 4.814 1.00 0.00 C ATOM 431 O PHE A 29 -7.132 -9.603 5.641 1.00 0.00 O ATOM 432 CB PHE A 29 -5.697 -10.280 3.331 1.00 0.00 C ATOM 433 CG PHE A 29 -5.102 -10.223 1.923 1.00 0.00 C ATOM 434 CD1 PHE A 29 -5.038 -9.038 1.259 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.638 -11.358 1.334 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.486 -8.985 -0.048 1.00 0.00 C ATOM 437 CE2 PHE A 29 -4.086 -11.306 0.027 1.00 0.00 C ATOM 438 CZ PHE A 29 -4.022 -10.120 -0.637 1.00 0.00 C ATOM 0 H PHE A 29 -7.579 -8.296 3.107 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.602 -11.260 2.901 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.371 -9.401 3.888 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.296 -11.152 3.849 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.407 -8.137 1.726 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.690 -12.299 1.861 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.434 -8.044 -0.575 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.717 -12.207 -0.440 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.603 -10.080 -1.632 1.00 0.00 H new ATOM 448 N PRO A 30 -8.759 -11.122 5.089 1.00 0.00 N ATOM 449 CA PRO A 30 -9.315 -11.195 6.430 1.00 0.00 C ATOM 450 C PRO A 30 -8.411 -12.012 7.354 1.00 0.00 C ATOM 451 O PRO A 30 -8.425 -11.822 8.570 1.00 0.00 O ATOM 452 CB PRO A 30 -10.693 -11.810 6.251 1.00 0.00 C ATOM 453 CG PRO A 30 -10.676 -12.484 4.889 1.00 0.00 C ATOM 454 CD PRO A 30 -9.455 -11.980 4.135 1.00 0.00 C ATOM 0 HA PRO A 30 -9.388 -10.219 6.909 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.904 -12.531 7.041 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.470 -11.047 6.299 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.636 -13.568 5.000 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.587 -12.253 4.337 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -8.822 -12.805 3.810 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.742 -11.427 3.241 1.00 0.00 H new ATOM 462 N ASN A 31 -7.646 -12.905 6.744 1.00 0.00 N ATOM 463 CA ASN A 31 -6.736 -13.752 7.497 1.00 0.00 C ATOM 464 C ASN A 31 -5.555 -12.913 7.989 1.00 0.00 C ATOM 465 O ASN A 31 -4.880 -13.288 8.947 1.00 0.00 O ATOM 466 CB ASN A 31 -6.184 -14.880 6.624 1.00 0.00 C ATOM 467 CG ASN A 31 -6.961 -16.179 6.849 1.00 0.00 C ATOM 468 OD1 ASN A 31 -8.160 -16.184 7.072 1.00 0.00 O ATOM 469 ND2 ASN A 31 -6.213 -17.276 6.779 1.00 0.00 N ATOM 0 H ASN A 31 -7.637 -13.061 5.736 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.288 -14.181 8.333 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.243 -14.594 5.574 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.130 -15.039 6.852 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -6.638 -18.193 6.916 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.214 -17.201 6.589 1.00 0.00 H new ATOM 476 N MET A 32 -5.341 -11.795 7.312 1.00 0.00 N ATOM 477 CA MET A 32 -4.253 -10.900 7.669 1.00 0.00 C ATOM 478 C MET A 32 -4.531 -10.204 9.003 1.00 0.00 C ATOM 479 O MET A 32 -5.629 -10.311 9.546 1.00 0.00 O ATOM 480 CB MET A 32 -4.075 -9.850 6.571 1.00 0.00 C ATOM 481 CG MET A 32 -2.850 -10.159 5.709 1.00 0.00 C ATOM 482 SD MET A 32 -2.977 -11.809 5.038 1.00 0.00 S ATOM 483 CE MET A 32 -1.360 -11.967 4.298 1.00 0.00 C ATOM 0 H MET A 32 -5.903 -11.488 6.518 1.00 0.00 H new ATOM 0 HA MET A 32 -3.341 -11.489 7.772 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.966 -9.819 5.944 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.968 -8.863 7.021 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.772 -9.433 4.900 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.943 -10.069 6.306 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.016 -12.997 4.392 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.415 -11.697 3.243 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.661 -11.303 4.806 1.00 0.00 H new ATOM 493 N ASP A 33 -3.517 -9.506 9.491 1.00 0.00 N ATOM 494 CA ASP A 33 -3.638 -8.792 10.751 1.00 0.00 C ATOM 495 C ASP A 33 -3.207 -7.337 10.552 1.00 0.00 C ATOM 496 O ASP A 33 -2.249 -7.063 9.830 1.00 0.00 O ATOM 497 CB ASP A 33 -2.737 -9.409 11.823 1.00 0.00 C ATOM 498 CG ASP A 33 -3.454 -9.823 13.109 1.00 0.00 C ATOM 499 OD1 ASP A 33 -3.844 -8.905 13.863 1.00 0.00 O ATOM 500 OD2 ASP A 33 -3.595 -11.049 13.311 1.00 0.00 O ATOM 0 H ASP A 33 -2.608 -9.419 9.037 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.677 -8.853 11.074 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.244 -10.285 11.402 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.955 -8.693 12.075 1.00 0.00 H new ATOM 505 N TYR A 34 -3.935 -6.443 11.204 1.00 0.00 N ATOM 506 CA TYR A 34 -3.640 -5.023 11.107 1.00 0.00 C ATOM 507 C TYR A 34 -2.144 -4.761 11.287 1.00 0.00 C ATOM 508 O TYR A 34 -1.603 -3.813 10.720 1.00 0.00 O ATOM 509 CB TYR A 34 -4.404 -4.355 12.252 1.00 0.00 C ATOM 510 CG TYR A 34 -4.611 -2.850 12.066 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.518 -2.388 11.134 1.00 0.00 C ATOM 512 CD2 TYR A 34 -3.891 -1.956 12.831 1.00 0.00 C ATOM 513 CE1 TYR A 34 -5.713 -0.972 10.960 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.086 -0.540 12.657 1.00 0.00 C ATOM 515 CZ TYR A 34 -4.987 -0.118 11.730 1.00 0.00 C ATOM 516 OH TYR A 34 -5.171 1.220 11.565 1.00 0.00 O ATOM 0 H TYR A 34 -4.729 -6.674 11.802 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.929 -4.636 10.130 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.377 -4.835 12.355 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.864 -4.525 13.184 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.081 -3.088 10.535 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.181 -2.318 13.560 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.420 -0.597 10.235 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.529 0.171 13.249 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.587 1.709 12.182 1.00 0.00 H new ATOM 526 N ASP A 35 -1.516 -5.618 12.079 1.00 0.00 N ATOM 527 CA ASP A 35 -0.093 -5.491 12.341 1.00 0.00 C ATOM 528 C ASP A 35 0.692 -6.012 11.136 1.00 0.00 C ATOM 529 O ASP A 35 1.673 -5.399 10.717 1.00 0.00 O ATOM 530 CB ASP A 35 0.318 -6.313 13.564 1.00 0.00 C ATOM 531 CG ASP A 35 0.461 -5.516 14.862 1.00 0.00 C ATOM 532 OD1 ASP A 35 1.577 -5.002 15.092 1.00 0.00 O ATOM 533 OD2 ASP A 35 -0.549 -5.437 15.594 1.00 0.00 O ATOM 0 H ASP A 35 -1.967 -6.403 12.548 1.00 0.00 H new ATOM 0 HA ASP A 35 0.123 -4.439 12.525 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.420 -7.100 13.718 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.268 -6.804 13.350 1.00 0.00 H new ATOM 538 N ILE A 36 0.230 -7.137 10.611 1.00 0.00 N ATOM 539 CA ILE A 36 0.877 -7.748 9.462 1.00 0.00 C ATOM 540 C ILE A 36 0.716 -6.833 8.246 1.00 0.00 C ATOM 541 O ILE A 36 1.699 -6.477 7.598 1.00 0.00 O ATOM 542 CB ILE A 36 0.346 -9.166 9.239 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.373 -9.972 10.540 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.111 -9.867 8.115 1.00 0.00 C ATOM 545 CD1 ILE A 36 1.717 -9.817 11.253 1.00 0.00 C ATOM 0 H ILE A 36 -0.585 -7.642 10.960 1.00 0.00 H new ATOM 0 HA ILE A 36 1.947 -7.857 9.640 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.695 -9.096 8.925 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.431 -9.638 11.196 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.191 -11.025 10.324 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.714 -10.873 7.977 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.997 -9.302 7.190 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.168 -9.927 8.376 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.709 -10.400 12.174 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.516 -10.174 10.604 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.884 -8.766 11.490 1.00 0.00 H new ATOM 557 N ILE A 37 -0.531 -6.479 7.973 1.00 0.00 N ATOM 558 CA ILE A 37 -0.834 -5.612 6.847 1.00 0.00 C ATOM 559 C ILE A 37 0.136 -4.428 6.845 1.00 0.00 C ATOM 560 O ILE A 37 0.848 -4.206 5.867 1.00 0.00 O ATOM 561 CB ILE A 37 -2.307 -5.200 6.868 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.214 -6.394 6.561 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.562 -4.027 5.919 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.545 -6.277 7.307 1.00 0.00 C ATOM 0 H ILE A 37 -1.344 -6.777 8.512 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.690 -6.145 5.907 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.553 -4.859 7.874 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.398 -6.449 5.488 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.713 -7.319 6.847 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.617 -3.754 5.953 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.956 -3.174 6.224 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.295 -4.317 4.903 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.171 -7.138 7.072 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.359 -6.246 8.381 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.055 -5.363 7.001 1.00 0.00 H new ATOM 576 N GLU A 38 0.132 -3.700 7.952 1.00 0.00 N ATOM 577 CA GLU A 38 1.002 -2.545 8.090 1.00 0.00 C ATOM 578 C GLU A 38 2.461 -2.949 7.866 1.00 0.00 C ATOM 579 O GLU A 38 3.181 -2.296 7.111 1.00 0.00 O ATOM 580 CB GLU A 38 0.821 -1.882 9.457 1.00 0.00 C ATOM 581 CG GLU A 38 -0.508 -1.127 9.529 1.00 0.00 C ATOM 582 CD GLU A 38 -0.303 0.367 9.270 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.150 0.693 8.152 1.00 0.00 O ATOM 584 OE2 GLU A 38 -0.605 1.150 10.197 1.00 0.00 O ATOM 0 H GLU A 38 -0.460 -3.888 8.761 1.00 0.00 H new ATOM 0 HA GLU A 38 0.726 -1.815 7.329 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.856 -2.640 10.240 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.645 -1.193 9.643 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.203 -1.535 8.795 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.960 -1.271 10.510 1.00 0.00 H new ATOM 591 N CYS A 39 2.854 -4.023 8.535 1.00 0.00 N ATOM 592 CA CYS A 39 4.213 -4.521 8.418 1.00 0.00 C ATOM 593 C CYS A 39 4.628 -4.447 6.947 1.00 0.00 C ATOM 594 O CYS A 39 5.692 -3.923 6.624 1.00 0.00 O ATOM 595 CB CYS A 39 4.346 -5.939 8.978 1.00 0.00 C ATOM 596 SG CYS A 39 5.246 -5.902 10.571 1.00 0.00 S ATOM 0 H CYS A 39 2.255 -4.562 9.160 1.00 0.00 H new ATOM 0 HA CYS A 39 4.882 -3.901 9.014 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.358 -6.377 9.119 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.876 -6.572 8.266 1.00 0.00 H new ATOM 0 HG CYS A 39 5.351 -7.111 11.038 1.00 0.00 H new ATOM 602 N VAL A 40 3.764 -4.980 6.095 1.00 0.00 N ATOM 603 CA VAL A 40 4.027 -4.981 4.666 1.00 0.00 C ATOM 604 C VAL A 40 4.126 -3.537 4.169 1.00 0.00 C ATOM 605 O VAL A 40 5.067 -3.184 3.461 1.00 0.00 O ATOM 606 CB VAL A 40 2.954 -5.792 3.937 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.342 -6.026 2.476 1.00 0.00 C ATOM 608 CG2 VAL A 40 2.687 -7.117 4.653 1.00 0.00 C ATOM 0 H VAL A 40 2.882 -5.414 6.367 1.00 0.00 H new ATOM 0 HA VAL A 40 4.981 -5.464 4.453 1.00 0.00 H new ATOM 0 HB VAL A 40 2.030 -5.213 3.949 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.562 -6.605 1.981 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.457 -5.066 1.972 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.283 -6.574 2.433 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.920 -7.674 4.114 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.605 -7.704 4.687 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.345 -6.919 5.669 1.00 0.00 H new ATOM 618 N LEU A 41 3.141 -2.742 4.560 1.00 0.00 N ATOM 619 CA LEU A 41 3.105 -1.344 4.164 1.00 0.00 C ATOM 620 C LEU A 41 4.478 -0.714 4.408 1.00 0.00 C ATOM 621 O LEU A 41 5.055 -0.105 3.508 1.00 0.00 O ATOM 622 CB LEU A 41 1.960 -0.616 4.869 1.00 0.00 C ATOM 623 CG LEU A 41 0.554 -0.900 4.335 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.507 -0.197 5.184 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.445 -0.526 2.855 1.00 0.00 C ATOM 0 H LEU A 41 2.362 -3.039 5.147 1.00 0.00 H new ATOM 0 HA LEU A 41 2.898 -1.256 3.097 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.985 -0.879 5.927 1.00 0.00 H new ATOM 0 HB3 LEU A 41 2.142 0.457 4.803 1.00 0.00 H new ATOM 0 HG LEU A 41 0.369 -1.971 4.411 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.497 -0.415 4.783 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.445 -0.554 6.212 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.336 0.879 5.162 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.564 -0.737 2.500 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.658 0.536 2.731 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.163 -1.110 2.278 1.00 0.00 H new ATOM 637 N ARG A 42 4.961 -0.881 5.630 1.00 0.00 N ATOM 638 CA ARG A 42 6.255 -0.336 6.004 1.00 0.00 C ATOM 639 C ARG A 42 7.379 -1.128 5.333 1.00 0.00 C ATOM 640 O ARG A 42 8.352 -0.548 4.853 1.00 0.00 O ATOM 641 CB ARG A 42 6.451 -0.373 7.521 1.00 0.00 C ATOM 642 CG ARG A 42 5.317 0.363 8.238 1.00 0.00 C ATOM 643 CD ARG A 42 4.900 1.615 7.464 1.00 0.00 C ATOM 644 NE ARG A 42 6.073 2.492 7.252 1.00 0.00 N ATOM 645 CZ ARG A 42 6.609 3.272 8.200 1.00 0.00 C ATOM 646 NH1 ARG A 42 6.081 3.289 9.432 1.00 0.00 N ATOM 647 NH2 ARG A 42 7.674 4.036 7.917 1.00 0.00 N ATOM 0 H ARG A 42 4.480 -1.386 6.374 1.00 0.00 H new ATOM 0 HA ARG A 42 6.286 0.701 5.670 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.490 -1.408 7.861 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.406 0.084 7.779 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.461 -0.302 8.350 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.637 0.642 9.242 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.469 1.332 6.504 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.128 2.153 8.014 1.00 0.00 H new ATOM 0 HE ARG A 42 6.500 2.503 6.326 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.271 2.708 9.648 1.00 0.00 H new ATOM 0 HH12 ARG A 42 6.489 3.883 10.154 1.00 0.00 H new ATOM 0 HH21 ARG A 42 8.076 4.023 6.980 1.00 0.00 H new ATOM 0 HH22 ARG A 42 8.082 4.630 8.639 1.00 0.00 H new ATOM 661 N ALA A 43 7.208 -2.442 5.320 1.00 0.00 N ATOM 662 CA ALA A 43 8.196 -3.320 4.716 1.00 0.00 C ATOM 663 C ALA A 43 8.391 -2.927 3.250 1.00 0.00 C ATOM 664 O ALA A 43 9.491 -3.047 2.713 1.00 0.00 O ATOM 665 CB ALA A 43 7.752 -4.775 4.875 1.00 0.00 C ATOM 0 H ALA A 43 6.400 -2.920 5.718 1.00 0.00 H new ATOM 0 HA ALA A 43 9.159 -3.217 5.217 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.493 -5.433 4.422 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.655 -5.012 5.934 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.790 -4.918 4.382 1.00 0.00 H new ATOM 671 N ASN A 44 7.307 -2.466 2.644 1.00 0.00 N ATOM 672 CA ASN A 44 7.345 -2.055 1.251 1.00 0.00 C ATOM 673 C ASN A 44 7.599 -0.548 1.175 1.00 0.00 C ATOM 674 O ASN A 44 7.965 -0.028 0.122 1.00 0.00 O ATOM 675 CB ASN A 44 6.015 -2.346 0.554 1.00 0.00 C ATOM 676 CG ASN A 44 5.865 -3.840 0.259 1.00 0.00 C ATOM 677 OD1 ASN A 44 5.893 -4.280 -0.878 1.00 0.00 O ATOM 678 ND2 ASN A 44 5.706 -4.592 1.345 1.00 0.00 N ATOM 0 H ASN A 44 6.396 -2.368 3.093 1.00 0.00 H new ATOM 0 HA ASN A 44 8.140 -2.613 0.757 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.190 -2.011 1.183 1.00 0.00 H new ATOM 0 HB3 ASN A 44 5.956 -1.781 -0.376 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.598 -5.602 1.254 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.692 -4.158 2.268 1.00 0.00 H new ATOM 685 N SER A 45 7.394 0.112 2.306 1.00 0.00 N ATOM 686 CA SER A 45 7.596 1.549 2.381 1.00 0.00 C ATOM 687 C SER A 45 6.464 2.275 1.650 1.00 0.00 C ATOM 688 O SER A 45 6.633 2.706 0.510 1.00 0.00 O ATOM 689 CB SER A 45 8.950 1.947 1.790 1.00 0.00 C ATOM 690 OG SER A 45 9.820 2.499 2.774 1.00 0.00 O ATOM 0 H SER A 45 7.090 -0.322 3.178 1.00 0.00 H new ATOM 0 HA SER A 45 7.589 1.841 3.431 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.420 1.073 1.340 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.798 2.674 0.992 1.00 0.00 H new ATOM 0 HG SER A 45 10.674 2.739 2.358 1.00 0.00 H new ATOM 696 N GLY A 46 5.337 2.390 2.336 1.00 0.00 N ATOM 697 CA GLY A 46 4.178 3.056 1.767 1.00 0.00 C ATOM 698 C GLY A 46 4.035 2.731 0.279 1.00 0.00 C ATOM 699 O GLY A 46 4.609 3.415 -0.568 1.00 0.00 O ATOM 0 H GLY A 46 5.202 2.033 3.282 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.278 2.746 2.299 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.272 4.134 1.900 1.00 0.00 H new ATOM 703 N ALA A 47 3.266 1.688 0.005 1.00 0.00 N ATOM 704 CA ALA A 47 3.040 1.264 -1.367 1.00 0.00 C ATOM 705 C ALA A 47 1.997 0.145 -1.385 1.00 0.00 C ATOM 706 O ALA A 47 2.336 -1.028 -1.233 1.00 0.00 O ATOM 707 CB ALA A 47 4.368 0.833 -1.993 1.00 0.00 C ATOM 0 H ALA A 47 2.791 1.124 0.709 1.00 0.00 H new ATOM 0 HA ALA A 47 2.650 2.088 -1.964 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.199 0.515 -3.022 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.064 1.671 -1.982 1.00 0.00 H new ATOM 0 HB3 ALA A 47 4.788 0.005 -1.422 1.00 0.00 H new ATOM 713 N VAL A 48 0.748 0.546 -1.572 1.00 0.00 N ATOM 714 CA VAL A 48 -0.347 -0.408 -1.611 1.00 0.00 C ATOM 715 C VAL A 48 -0.143 -1.362 -2.790 1.00 0.00 C ATOM 716 O VAL A 48 -0.085 -2.577 -2.607 1.00 0.00 O ATOM 717 CB VAL A 48 -1.684 0.333 -1.666 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.855 -0.652 -1.712 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.826 1.297 -0.487 1.00 0.00 C ATOM 0 H VAL A 48 0.470 1.519 -1.698 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.362 -1.011 -0.703 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.703 0.921 -2.584 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.794 -0.100 -1.751 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.767 -1.281 -2.598 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.839 -1.278 -0.820 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.785 1.811 -0.551 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.775 0.739 0.448 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.019 2.030 -0.517 1.00 0.00 H new ATOM 729 N ASP A 49 -0.040 -0.776 -3.974 1.00 0.00 N ATOM 730 CA ASP A 49 0.156 -1.559 -5.182 1.00 0.00 C ATOM 731 C ASP A 49 1.137 -2.697 -4.893 1.00 0.00 C ATOM 732 O ASP A 49 0.987 -3.799 -5.419 1.00 0.00 O ATOM 733 CB ASP A 49 0.743 -0.702 -6.305 1.00 0.00 C ATOM 734 CG ASP A 49 -0.284 -0.112 -7.273 1.00 0.00 C ATOM 735 OD1 ASP A 49 -1.002 0.816 -6.842 1.00 0.00 O ATOM 736 OD2 ASP A 49 -0.329 -0.602 -8.422 1.00 0.00 O ATOM 0 H ASP A 49 -0.089 0.232 -4.122 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.814 -1.946 -5.494 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.311 0.115 -5.859 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.449 -1.308 -6.873 1.00 0.00 H new ATOM 741 N ALA A 50 2.120 -2.391 -4.059 1.00 0.00 N ATOM 742 CA ALA A 50 3.125 -3.375 -3.695 1.00 0.00 C ATOM 743 C ALA A 50 2.605 -4.224 -2.533 1.00 0.00 C ATOM 744 O ALA A 50 2.499 -5.444 -2.649 1.00 0.00 O ATOM 745 CB ALA A 50 4.436 -2.663 -3.355 1.00 0.00 C ATOM 0 H ALA A 50 2.242 -1.476 -3.625 1.00 0.00 H new ATOM 0 HA ALA A 50 3.325 -4.046 -4.530 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.190 -3.401 -3.082 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.778 -2.098 -4.222 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.274 -1.983 -2.519 1.00 0.00 H new ATOM 751 N THR A 51 2.293 -3.544 -1.439 1.00 0.00 N ATOM 752 CA THR A 51 1.786 -4.221 -0.257 1.00 0.00 C ATOM 753 C THR A 51 0.824 -5.342 -0.655 1.00 0.00 C ATOM 754 O THR A 51 0.740 -6.363 0.025 1.00 0.00 O ATOM 755 CB THR A 51 1.149 -3.169 0.653 1.00 0.00 C ATOM 756 OG1 THR A 51 2.182 -2.207 0.849 1.00 0.00 O ATOM 757 CG2 THR A 51 0.866 -3.704 2.058 1.00 0.00 C ATOM 0 H THR A 51 2.381 -2.532 -1.346 1.00 0.00 H new ATOM 0 HA THR A 51 2.590 -4.707 0.296 1.00 0.00 H new ATOM 0 HB THR A 51 0.220 -2.817 0.205 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.031 -1.440 0.258 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.414 -2.918 2.663 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.182 -4.550 1.994 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.800 -4.026 2.520 1.00 0.00 H new ATOM 765 N ILE A 52 0.123 -5.113 -1.756 1.00 0.00 N ATOM 766 CA ILE A 52 -0.829 -6.092 -2.253 1.00 0.00 C ATOM 767 C ILE A 52 -0.078 -7.350 -2.694 1.00 0.00 C ATOM 768 O ILE A 52 -0.244 -8.416 -2.102 1.00 0.00 O ATOM 769 CB ILE A 52 -1.701 -5.480 -3.352 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.690 -4.469 -2.768 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.407 -6.570 -4.162 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.403 -3.695 -3.878 1.00 0.00 C ATOM 0 H ILE A 52 0.195 -4.264 -2.317 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.516 -6.392 -1.461 1.00 0.00 H new ATOM 0 HB ILE A 52 -1.053 -4.936 -4.039 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.425 -4.988 -2.152 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.162 -3.773 -2.116 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.020 -6.109 -4.936 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.663 -7.218 -4.626 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -3.041 -7.161 -3.501 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.100 -2.983 -3.435 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.668 -3.158 -4.477 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.950 -4.391 -4.514 1.00 0.00 H new ATOM 784 N ASP A 53 0.732 -7.185 -3.729 1.00 0.00 N ATOM 785 CA ASP A 53 1.509 -8.294 -4.255 1.00 0.00 C ATOM 786 C ASP A 53 2.057 -9.125 -3.093 1.00 0.00 C ATOM 787 O ASP A 53 2.142 -10.348 -3.185 1.00 0.00 O ATOM 788 CB ASP A 53 2.697 -7.793 -5.079 1.00 0.00 C ATOM 789 CG ASP A 53 3.142 -8.727 -6.206 1.00 0.00 C ATOM 790 OD1 ASP A 53 2.260 -9.434 -6.739 1.00 0.00 O ATOM 791 OD2 ASP A 53 4.355 -8.712 -6.510 1.00 0.00 O ATOM 0 H ASP A 53 0.867 -6.300 -4.218 1.00 0.00 H new ATOM 0 HA ASP A 53 0.855 -8.891 -4.891 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.439 -6.826 -5.510 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.541 -7.629 -4.409 1.00 0.00 H new ATOM 796 N GLN A 54 2.414 -8.426 -2.025 1.00 0.00 N ATOM 797 CA GLN A 54 2.951 -9.084 -0.846 1.00 0.00 C ATOM 798 C GLN A 54 1.895 -9.998 -0.221 1.00 0.00 C ATOM 799 O GLN A 54 2.006 -11.221 -0.294 1.00 0.00 O ATOM 800 CB GLN A 54 3.460 -8.059 0.170 1.00 0.00 C ATOM 801 CG GLN A 54 4.981 -7.916 0.089 1.00 0.00 C ATOM 802 CD GLN A 54 5.384 -6.978 -1.051 1.00 0.00 C ATOM 803 OE1 GLN A 54 4.556 -6.407 -1.741 1.00 0.00 O ATOM 804 NE2 GLN A 54 6.699 -6.854 -1.209 1.00 0.00 N ATOM 0 H GLN A 54 2.342 -7.411 -1.952 1.00 0.00 H new ATOM 0 HA GLN A 54 3.799 -9.697 -1.151 1.00 0.00 H new ATOM 0 HB2 GLN A 54 2.990 -7.093 -0.016 1.00 0.00 H new ATOM 0 HB3 GLN A 54 3.173 -8.365 1.176 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.364 -7.531 1.034 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.434 -8.895 -0.064 1.00 0.00 H new ATOM 0 HE21 GLN A 54 7.336 -7.361 -0.595 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.070 -6.252 -1.944 1.00 0.00 H new ATOM 813 N LEU A 55 0.896 -9.369 0.381 1.00 0.00 N ATOM 814 CA LEU A 55 -0.179 -10.111 1.019 1.00 0.00 C ATOM 815 C LEU A 55 -0.633 -11.240 0.092 1.00 0.00 C ATOM 816 O LEU A 55 -0.964 -12.331 0.553 1.00 0.00 O ATOM 817 CB LEU A 55 -1.307 -9.166 1.436 1.00 0.00 C ATOM 818 CG LEU A 55 -0.915 -8.030 2.383 1.00 0.00 C ATOM 819 CD1 LEU A 55 -2.017 -6.970 2.454 1.00 0.00 C ATOM 820 CD2 LEU A 55 -0.551 -8.571 3.767 1.00 0.00 C ATOM 0 H LEU A 55 0.808 -8.355 0.441 1.00 0.00 H new ATOM 0 HA LEU A 55 0.173 -10.576 1.940 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.739 -8.729 0.536 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -2.090 -9.755 1.912 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.025 -7.544 1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -1.713 -6.174 3.134 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.186 -6.554 1.461 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.938 -7.426 2.818 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -0.276 -7.743 4.421 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -1.407 -9.097 4.189 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.290 -9.258 3.679 1.00 0.00 H new ATOM 832 N LEU A 56 -0.635 -10.939 -1.199 1.00 0.00 N ATOM 833 CA LEU A 56 -1.043 -11.915 -2.194 1.00 0.00 C ATOM 834 C LEU A 56 -0.275 -13.219 -1.969 1.00 0.00 C ATOM 835 O LEU A 56 -0.867 -14.242 -1.631 1.00 0.00 O ATOM 836 CB LEU A 56 -0.883 -11.342 -3.604 1.00 0.00 C ATOM 837 CG LEU A 56 -2.047 -10.493 -4.119 1.00 0.00 C ATOM 838 CD1 LEU A 56 -1.559 -9.446 -5.123 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.153 -11.375 -4.702 1.00 0.00 C ATOM 0 H LEU A 56 -0.360 -10.033 -1.578 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.103 -12.147 -2.088 1.00 0.00 H new ATOM 0 HB2 LEU A 56 0.022 -10.735 -3.627 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.729 -12.170 -4.296 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.477 -9.954 -3.275 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -2.406 -8.856 -5.474 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.834 -8.790 -4.641 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.089 -9.946 -5.970 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -3.968 -10.747 -5.061 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.753 -11.959 -5.531 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.526 -12.048 -3.930 1.00 0.00 H new