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 180:sc= -4.32 (180deg=-4.32) 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 -137:sc= -0.737 (180deg=-5.45!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 MET CE :methyl 153:sc= -0.261 (180deg=-1.53) 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 44 ASN :FLIP amide:sc= -1.15 F(o=-1.8!,f=-1.2) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 95:sc= -2.08! USER MOD Single : A 54 GLN : amide:sc=-0.00603 K(o=-0.006,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 304 N ALA A 21 -6.702 2.771 3.520 1.00 0.00 N ATOM 305 CA ALA A 21 -5.860 1.731 2.956 1.00 0.00 C ATOM 306 C ALA A 21 -6.056 0.436 3.747 1.00 0.00 C ATOM 307 O ALA A 21 -6.337 -0.612 3.169 1.00 0.00 O ATOM 308 CB ALA A 21 -4.403 2.198 2.955 1.00 0.00 C ATOM 0 HA ALA A 21 -6.139 1.531 1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.771 1.417 2.532 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.312 3.104 2.355 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.087 2.406 3.977 1.00 0.00 H new ATOM 314 N MET A 22 -5.900 0.552 5.058 1.00 0.00 N ATOM 315 CA MET A 22 -6.057 -0.596 5.934 1.00 0.00 C ATOM 316 C MET A 22 -7.384 -1.309 5.672 1.00 0.00 C ATOM 317 O MET A 22 -7.444 -2.538 5.674 1.00 0.00 O ATOM 318 CB MET A 22 -6.004 -0.136 7.393 1.00 0.00 C ATOM 319 CG MET A 22 -4.668 0.540 7.706 1.00 0.00 C ATOM 320 SD MET A 22 -3.320 -0.564 7.321 1.00 0.00 S ATOM 321 CE MET A 22 -3.550 -1.791 8.598 1.00 0.00 C ATOM 0 H MET A 22 -5.667 1.423 5.534 1.00 0.00 H new ATOM 0 HA MET A 22 -5.245 -1.295 5.734 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.822 0.558 7.589 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.146 -0.992 8.053 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.572 1.459 7.128 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.630 0.820 8.759 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.785 -2.562 8.504 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.469 -1.317 9.576 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.536 -2.243 8.494 1.00 0.00 H new ATOM 331 N ASP A 23 -8.416 -0.508 5.451 1.00 0.00 N ATOM 332 CA ASP A 23 -9.739 -1.048 5.187 1.00 0.00 C ATOM 333 C ASP A 23 -9.670 -1.992 3.985 1.00 0.00 C ATOM 334 O ASP A 23 -10.126 -3.132 4.060 1.00 0.00 O ATOM 335 CB ASP A 23 -10.733 0.067 4.855 1.00 0.00 C ATOM 336 CG ASP A 23 -12.115 -0.086 5.493 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.181 -0.752 6.549 1.00 0.00 O ATOM 338 OD2 ASP A 23 -13.073 0.466 4.911 1.00 0.00 O ATOM 0 H ASP A 23 -8.363 0.511 5.449 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.072 -1.574 6.081 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.307 1.019 5.172 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.853 0.116 3.773 1.00 0.00 H new ATOM 343 N ASP A 24 -9.096 -1.483 2.905 1.00 0.00 N ATOM 344 CA ASP A 24 -8.961 -2.267 1.689 1.00 0.00 C ATOM 345 C ASP A 24 -8.371 -3.636 2.033 1.00 0.00 C ATOM 346 O ASP A 24 -8.930 -4.668 1.665 1.00 0.00 O ATOM 347 CB ASP A 24 -8.021 -1.583 0.695 1.00 0.00 C ATOM 348 CG ASP A 24 -7.635 -2.432 -0.518 1.00 0.00 C ATOM 349 OD1 ASP A 24 -8.569 -2.904 -1.202 1.00 0.00 O ATOM 350 OD2 ASP A 24 -6.414 -2.590 -0.735 1.00 0.00 O ATOM 0 H ASP A 24 -8.719 -0.537 2.847 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.949 -2.367 1.240 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.494 -0.666 0.343 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.111 -1.291 1.220 1.00 0.00 H new ATOM 355 N PHE A 25 -7.248 -3.601 2.736 1.00 0.00 N ATOM 356 CA PHE A 25 -6.576 -4.827 3.133 1.00 0.00 C ATOM 357 C PHE A 25 -7.452 -5.650 4.080 1.00 0.00 C ATOM 358 O PHE A 25 -7.507 -6.874 3.973 1.00 0.00 O ATOM 359 CB PHE A 25 -5.297 -4.417 3.868 1.00 0.00 C ATOM 360 CG PHE A 25 -4.228 -3.804 2.961 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.786 -4.487 1.872 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.720 -2.574 3.245 1.00 0.00 C ATOM 363 CE1 PHE A 25 -2.794 -3.918 1.030 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.728 -2.005 2.403 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.286 -2.688 1.314 1.00 0.00 C ATOM 0 H PHE A 25 -6.787 -2.744 3.041 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.364 -5.437 2.255 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.552 -3.700 4.648 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.879 -5.293 4.365 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.190 -5.463 1.647 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.071 -2.031 4.110 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.443 -4.461 0.165 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.324 -1.029 2.628 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.532 -2.254 0.674 1.00 0.00 H new ATOM 375 N LYS A 26 -8.115 -4.945 4.984 1.00 0.00 N ATOM 376 CA LYS A 26 -8.986 -5.596 5.949 1.00 0.00 C ATOM 377 C LYS A 26 -10.020 -6.444 5.205 1.00 0.00 C ATOM 378 O LYS A 26 -10.387 -7.524 5.664 1.00 0.00 O ATOM 379 CB LYS A 26 -9.603 -4.564 6.895 1.00 0.00 C ATOM 380 CG LYS A 26 -8.696 -4.316 8.103 1.00 0.00 C ATOM 381 CD LYS A 26 -8.454 -5.611 8.881 1.00 0.00 C ATOM 382 CE LYS A 26 -8.264 -5.327 10.372 1.00 0.00 C ATOM 383 NZ LYS A 26 -9.547 -5.472 11.095 1.00 0.00 N ATOM 0 H LYS A 26 -8.067 -3.930 5.069 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.414 -6.273 6.583 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.767 -3.628 6.361 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.578 -4.913 7.234 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.743 -3.905 7.769 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.152 -3.573 8.758 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.297 -6.287 8.740 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.572 -6.116 8.488 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.526 -6.013 10.788 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.874 -4.318 10.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.400 -5.276 12.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.241 -4.800 10.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.903 -6.442 10.979 1.00 0.00 H new ATOM 397 N THR A 27 -10.460 -5.922 4.070 1.00 0.00 N ATOM 398 CA THR A 27 -11.444 -6.617 3.258 1.00 0.00 C ATOM 399 C THR A 27 -10.758 -7.632 2.342 1.00 0.00 C ATOM 400 O THR A 27 -11.273 -8.729 2.129 1.00 0.00 O ATOM 401 CB THR A 27 -12.259 -5.568 2.500 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.536 -5.596 3.133 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.549 -5.982 1.056 1.00 0.00 C ATOM 0 H THR A 27 -10.153 -5.025 3.693 1.00 0.00 H new ATOM 0 HA THR A 27 -12.129 -7.196 3.877 1.00 0.00 H new ATOM 0 HB THR A 27 -11.722 -4.619 2.504 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.128 -4.943 2.704 1.00 0.00 H new ATOM 0 HG21 THR A 27 -13.130 -5.202 0.564 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.609 -6.126 0.523 1.00 0.00 H new ATOM 0 HG23 THR A 27 -13.115 -6.914 1.051 1.00 0.00 H new ATOM 411 N MET A 28 -9.607 -7.230 1.823 1.00 0.00 N ATOM 412 CA MET A 28 -8.846 -8.091 0.934 1.00 0.00 C ATOM 413 C MET A 28 -8.370 -9.349 1.664 1.00 0.00 C ATOM 414 O MET A 28 -8.527 -10.460 1.160 1.00 0.00 O ATOM 415 CB MET A 28 -7.636 -7.326 0.395 1.00 0.00 C ATOM 416 CG MET A 28 -8.076 -6.103 -0.412 1.00 0.00 C ATOM 417 SD MET A 28 -7.627 -6.308 -2.127 1.00 0.00 S ATOM 418 CE MET A 28 -5.866 -6.546 -1.960 1.00 0.00 C ATOM 0 H MET A 28 -9.183 -6.320 2.001 1.00 0.00 H new ATOM 0 HA MET A 28 -9.493 -8.394 0.110 1.00 0.00 H new ATOM 0 HB2 MET A 28 -7.002 -7.011 1.224 1.00 0.00 H new ATOM 0 HB3 MET A 28 -7.036 -7.984 -0.233 1.00 0.00 H new ATOM 0 HG2 MET A 28 -9.154 -5.968 -0.324 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.608 -5.204 -0.010 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.347 -5.973 -2.728 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.545 -6.207 -0.975 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.629 -7.604 -2.074 1.00 0.00 H new ATOM 428 N PHE A 29 -7.799 -9.133 2.840 1.00 0.00 N ATOM 429 CA PHE A 29 -7.300 -10.235 3.644 1.00 0.00 C ATOM 430 C PHE A 29 -7.757 -10.104 5.098 1.00 0.00 C ATOM 431 O PHE A 29 -7.183 -9.333 5.866 1.00 0.00 O ATOM 432 CB PHE A 29 -5.772 -10.169 3.594 1.00 0.00 C ATOM 433 CG PHE A 29 -5.197 -10.141 2.176 1.00 0.00 C ATOM 434 CD1 PHE A 29 -5.115 -8.964 1.499 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.767 -11.292 1.594 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.580 -8.938 0.184 1.00 0.00 C ATOM 437 CE2 PHE A 29 -4.233 -11.265 0.278 1.00 0.00 C ATOM 438 CZ PHE A 29 -4.150 -10.089 -0.399 1.00 0.00 C ATOM 0 H PHE A 29 -7.671 -8.210 3.255 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.679 -11.180 3.256 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.439 -9.279 4.128 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.364 -11.030 4.124 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.457 -8.050 1.961 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.831 -12.226 2.132 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.515 -8.004 -0.354 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.893 -12.179 -0.185 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.743 -10.069 -1.399 1.00 0.00 H new ATOM 448 N PRO A 30 -8.812 -10.890 5.442 1.00 0.00 N ATOM 449 CA PRO A 30 -9.353 -10.869 6.790 1.00 0.00 C ATOM 450 C PRO A 30 -8.436 -11.617 7.760 1.00 0.00 C ATOM 451 O PRO A 30 -8.288 -11.217 8.914 1.00 0.00 O ATOM 452 CB PRO A 30 -10.731 -11.498 6.671 1.00 0.00 C ATOM 453 CG PRO A 30 -10.727 -12.267 5.360 1.00 0.00 C ATOM 454 CD PRO A 30 -9.517 -11.815 4.559 1.00 0.00 C ATOM 0 HA PRO A 30 -9.424 -9.861 7.199 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.931 -12.162 7.512 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.510 -10.735 6.674 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.682 -13.340 5.547 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.645 -12.078 4.804 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -8.885 -12.660 4.285 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.816 -11.327 3.631 1.00 0.00 H new ATOM 462 N ASN A 31 -7.844 -12.690 7.256 1.00 0.00 N ATOM 463 CA ASN A 31 -6.946 -13.498 8.064 1.00 0.00 C ATOM 464 C ASN A 31 -5.755 -12.644 8.503 1.00 0.00 C ATOM 465 O ASN A 31 -5.146 -12.907 9.539 1.00 0.00 O ATOM 466 CB ASN A 31 -6.406 -14.686 7.266 1.00 0.00 C ATOM 467 CG ASN A 31 -7.240 -15.943 7.522 1.00 0.00 C ATOM 468 OD1 ASN A 31 -6.976 -16.721 8.424 1.00 0.00 O ATOM 469 ND2 ASN A 31 -8.258 -16.098 6.681 1.00 0.00 N ATOM 0 H ASN A 31 -7.969 -13.019 6.298 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.505 -13.865 8.925 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.416 -14.449 6.202 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.368 -14.872 7.541 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.874 -16.906 6.769 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -8.423 -15.409 5.948 1.00 0.00 H new ATOM 476 N MET A 32 -5.459 -11.637 7.694 1.00 0.00 N ATOM 477 CA MET A 32 -4.352 -10.743 7.986 1.00 0.00 C ATOM 478 C MET A 32 -4.600 -9.968 9.282 1.00 0.00 C ATOM 479 O MET A 32 -5.720 -9.944 9.790 1.00 0.00 O ATOM 480 CB MET A 32 -4.172 -9.758 6.829 1.00 0.00 C ATOM 481 CG MET A 32 -2.937 -10.110 5.997 1.00 0.00 C ATOM 482 SD MET A 32 -3.064 -11.786 5.395 1.00 0.00 S ATOM 483 CE MET A 32 -1.476 -11.949 4.596 1.00 0.00 C ATOM 0 H MET A 32 -5.967 -11.421 6.836 1.00 0.00 H new ATOM 0 HA MET A 32 -3.449 -11.341 8.109 1.00 0.00 H new ATOM 0 HB2 MET A 32 -5.058 -9.771 6.194 1.00 0.00 H new ATOM 0 HB3 MET A 32 -4.075 -8.745 7.220 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.844 -9.420 5.159 1.00 0.00 H new ATOM 0 HG3 MET A 32 -2.037 -9.999 6.602 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.177 -12.997 4.590 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.546 -11.586 3.571 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.734 -11.363 5.139 1.00 0.00 H new ATOM 493 N ASP A 33 -3.537 -9.354 9.780 1.00 0.00 N ATOM 494 CA ASP A 33 -3.626 -8.581 11.007 1.00 0.00 C ATOM 495 C ASP A 33 -3.191 -7.140 10.729 1.00 0.00 C ATOM 496 O ASP A 33 -2.213 -6.909 10.020 1.00 0.00 O ATOM 497 CB ASP A 33 -2.705 -9.153 12.086 1.00 0.00 C ATOM 498 CG ASP A 33 -3.400 -9.528 13.397 1.00 0.00 C ATOM 499 OD1 ASP A 33 -4.293 -10.400 13.336 1.00 0.00 O ATOM 500 OD2 ASP A 33 -3.021 -8.935 14.430 1.00 0.00 O ATOM 0 H ASP A 33 -2.610 -9.376 9.356 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.658 -8.620 11.356 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.210 -10.039 11.688 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.925 -8.423 12.302 1.00 0.00 H new ATOM 505 N TYR A 34 -3.939 -6.209 11.303 1.00 0.00 N ATOM 506 CA TYR A 34 -3.643 -4.798 11.126 1.00 0.00 C ATOM 507 C TYR A 34 -2.148 -4.524 11.304 1.00 0.00 C ATOM 508 O TYR A 34 -1.603 -3.609 10.689 1.00 0.00 O ATOM 509 CB TYR A 34 -4.417 -4.064 12.223 1.00 0.00 C ATOM 510 CG TYR A 34 -4.636 -2.576 11.941 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.552 -2.182 10.986 1.00 0.00 C ATOM 512 CD2 TYR A 34 -3.918 -1.628 12.641 1.00 0.00 C ATOM 513 CE1 TYR A 34 -5.758 -0.782 10.720 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.124 -0.228 12.376 1.00 0.00 C ATOM 515 CZ TYR A 34 -5.034 0.126 11.428 1.00 0.00 C ATOM 516 OH TYR A 34 -5.228 1.449 11.178 1.00 0.00 O ATOM 0 H TYR A 34 -4.749 -6.405 11.891 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.923 -4.470 10.125 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.386 -4.545 12.353 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.879 -4.169 13.165 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.114 -2.924 10.438 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.201 -1.936 13.388 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.471 -0.460 9.975 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.569 0.524 12.917 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.644 1.981 11.758 1.00 0.00 H new ATOM 526 N ASP A 35 -1.527 -5.335 12.148 1.00 0.00 N ATOM 527 CA ASP A 35 -0.106 -5.192 12.415 1.00 0.00 C ATOM 528 C ASP A 35 0.689 -5.764 11.240 1.00 0.00 C ATOM 529 O ASP A 35 1.705 -5.198 10.839 1.00 0.00 O ATOM 530 CB ASP A 35 0.297 -5.958 13.676 1.00 0.00 C ATOM 531 CG ASP A 35 0.625 -5.083 14.888 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.246 -3.893 14.847 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.246 -5.624 15.827 1.00 0.00 O ATOM 0 H ASP A 35 -1.982 -6.093 12.656 1.00 0.00 H new ATOM 0 HA ASP A 35 0.106 -4.132 12.554 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.513 -6.636 13.945 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.166 -6.574 13.446 1.00 0.00 H new ATOM 538 N ILE A 36 0.197 -6.879 10.720 1.00 0.00 N ATOM 539 CA ILE A 36 0.848 -7.534 9.599 1.00 0.00 C ATOM 540 C ILE A 36 0.698 -6.664 8.349 1.00 0.00 C ATOM 541 O ILE A 36 1.685 -6.347 7.687 1.00 0.00 O ATOM 542 CB ILE A 36 0.315 -8.957 9.425 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.422 -9.746 10.732 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.017 -9.669 8.267 1.00 0.00 C ATOM 545 CD1 ILE A 36 1.764 -9.489 11.419 1.00 0.00 C ATOM 0 H ILE A 36 -0.646 -7.346 11.055 1.00 0.00 H new ATOM 0 HA ILE A 36 1.916 -7.640 9.789 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.743 -8.896 9.171 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.392 -9.463 11.399 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.312 -10.811 10.528 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.619 -10.679 8.166 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.846 -9.117 7.343 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.087 -9.719 8.466 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.814 -10.061 12.345 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.575 -9.795 10.759 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.860 -8.427 11.643 1.00 0.00 H new ATOM 557 N ILE A 37 -0.544 -6.303 8.063 1.00 0.00 N ATOM 558 CA ILE A 37 -0.836 -5.477 6.905 1.00 0.00 C ATOM 559 C ILE A 37 0.128 -4.289 6.875 1.00 0.00 C ATOM 560 O ILE A 37 0.830 -4.078 5.887 1.00 0.00 O ATOM 561 CB ILE A 37 -2.311 -5.072 6.893 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.206 -6.270 6.566 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.551 -3.900 5.939 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.420 -6.317 7.495 1.00 0.00 C ATOM 0 H ILE A 37 -1.360 -6.568 8.614 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.677 -6.041 5.986 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.580 -4.732 7.893 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.539 -6.208 5.530 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.634 -7.193 6.662 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.608 -3.633 5.950 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.957 -3.044 6.258 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.260 -4.188 4.929 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.039 -7.177 7.241 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.084 -6.404 8.528 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.003 -5.403 7.378 1.00 0.00 H new ATOM 576 N GLU A 38 0.131 -3.543 7.970 1.00 0.00 N ATOM 577 CA GLU A 38 0.996 -2.381 8.083 1.00 0.00 C ATOM 578 C GLU A 38 2.462 -2.795 7.929 1.00 0.00 C ATOM 579 O GLU A 38 3.215 -2.162 7.191 1.00 0.00 O ATOM 580 CB GLU A 38 0.768 -1.653 9.409 1.00 0.00 C ATOM 581 CG GLU A 38 -0.590 -0.950 9.421 1.00 0.00 C ATOM 582 CD GLU A 38 -0.481 0.444 10.043 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.565 1.089 9.809 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.444 0.834 10.737 1.00 0.00 O ATOM 0 H GLU A 38 -0.452 -3.721 8.788 1.00 0.00 H new ATOM 0 HA GLU A 38 0.747 -1.688 7.280 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.820 -2.365 10.233 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.561 -0.923 9.568 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.970 -0.869 8.403 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.308 -1.548 9.983 1.00 0.00 H new ATOM 591 N CYS A 39 2.822 -3.854 8.639 1.00 0.00 N ATOM 592 CA CYS A 39 4.183 -4.360 8.590 1.00 0.00 C ATOM 593 C CYS A 39 4.642 -4.365 7.131 1.00 0.00 C ATOM 594 O CYS A 39 5.726 -3.877 6.816 1.00 0.00 O ATOM 595 CB CYS A 39 4.295 -5.745 9.229 1.00 0.00 C ATOM 596 SG CYS A 39 5.079 -5.613 10.878 1.00 0.00 S ATOM 0 H CYS A 39 2.195 -4.376 9.251 1.00 0.00 H new ATOM 0 HA CYS A 39 4.836 -3.710 9.172 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.305 -6.192 9.323 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.883 -6.403 8.589 1.00 0.00 H new ATOM 0 HG CYS A 39 5.167 -6.795 11.413 1.00 0.00 H new ATOM 602 N VAL A 40 3.794 -4.923 6.279 1.00 0.00 N ATOM 603 CA VAL A 40 4.099 -4.999 4.861 1.00 0.00 C ATOM 604 C VAL A 40 4.207 -3.583 4.291 1.00 0.00 C ATOM 605 O VAL A 40 5.172 -3.260 3.600 1.00 0.00 O ATOM 606 CB VAL A 40 3.052 -5.854 4.145 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.488 -6.171 2.713 1.00 0.00 C ATOM 608 CG2 VAL A 40 2.764 -7.136 4.927 1.00 0.00 C ATOM 0 H VAL A 40 2.896 -5.327 6.544 1.00 0.00 H new ATOM 0 HA VAL A 40 5.060 -5.488 4.703 1.00 0.00 H new ATOM 0 HB VAL A 40 2.128 -5.278 4.093 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.726 -6.780 2.227 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.618 -5.242 2.158 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.431 -6.717 2.732 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.016 -7.726 4.396 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.681 -7.716 5.025 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.388 -6.881 5.918 1.00 0.00 H new ATOM 618 N LEU A 41 3.202 -2.777 4.601 1.00 0.00 N ATOM 619 CA LEU A 41 3.171 -1.403 4.128 1.00 0.00 C ATOM 620 C LEU A 41 4.543 -0.762 4.348 1.00 0.00 C ATOM 621 O LEU A 41 5.115 -0.181 3.427 1.00 0.00 O ATOM 622 CB LEU A 41 2.022 -0.636 4.784 1.00 0.00 C ATOM 623 CG LEU A 41 0.620 -0.944 4.252 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.449 -0.227 5.078 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.514 -0.610 2.763 1.00 0.00 C ATOM 0 H LEU A 41 2.403 -3.049 5.174 1.00 0.00 H new ATOM 0 HA LEU A 41 2.972 -1.373 3.057 1.00 0.00 H new ATOM 0 HB2 LEU A 41 2.037 -0.844 5.854 1.00 0.00 H new ATOM 0 HB3 LEU A 41 2.208 0.431 4.664 1.00 0.00 H new ATOM 0 HG LEU A 41 0.442 -2.014 4.355 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.436 -0.463 4.679 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.389 -0.556 6.115 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.285 0.850 5.029 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.492 -0.838 2.410 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.720 0.450 2.612 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.238 -1.203 2.205 1.00 0.00 H new ATOM 637 N ARG A 42 5.031 -0.889 5.573 1.00 0.00 N ATOM 638 CA ARG A 42 6.324 -0.329 5.926 1.00 0.00 C ATOM 639 C ARG A 42 7.450 -1.173 5.325 1.00 0.00 C ATOM 640 O ARG A 42 8.422 -0.634 4.799 1.00 0.00 O ATOM 641 CB ARG A 42 6.501 -0.263 7.444 1.00 0.00 C ATOM 642 CG ARG A 42 5.280 0.375 8.111 1.00 0.00 C ATOM 643 CD ARG A 42 5.702 1.315 9.242 1.00 0.00 C ATOM 644 NE ARG A 42 4.510 1.969 9.827 1.00 0.00 N ATOM 645 CZ ARG A 42 4.523 2.672 10.967 1.00 0.00 C ATOM 646 NH1 ARG A 42 5.666 2.817 11.652 1.00 0.00 N ATOM 647 NH2 ARG A 42 3.394 3.231 11.423 1.00 0.00 N ATOM 0 H ARG A 42 4.554 -1.372 6.334 1.00 0.00 H new ATOM 0 HA ARG A 42 6.368 0.683 5.522 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.653 -1.267 7.840 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.394 0.313 7.685 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.704 0.928 7.369 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.628 -0.404 8.505 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.235 0.756 10.011 1.00 0.00 H new ATOM 0 HD3 ARG A 42 6.391 2.069 8.861 1.00 0.00 H new ATOM 0 HE ARG A 42 3.623 1.879 9.331 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.526 2.392 11.305 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.676 3.352 12.520 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.524 3.121 10.902 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.404 3.766 12.291 1.00 0.00 H new ATOM 661 N ALA A 43 7.280 -2.484 5.422 1.00 0.00 N ATOM 662 CA ALA A 43 8.269 -3.408 4.894 1.00 0.00 C ATOM 663 C ALA A 43 8.397 -3.203 3.383 1.00 0.00 C ATOM 664 O ALA A 43 9.353 -3.674 2.768 1.00 0.00 O ATOM 665 CB ALA A 43 7.875 -4.841 5.257 1.00 0.00 C ATOM 0 H ALA A 43 6.472 -2.928 5.858 1.00 0.00 H new ATOM 0 HA ALA A 43 9.247 -3.217 5.336 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.617 -5.534 4.861 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.827 -4.942 6.341 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.899 -5.070 4.828 1.00 0.00 H new ATOM 671 N ASN A 44 7.420 -2.501 2.828 1.00 0.00 N ATOM 672 CA ASN A 44 7.411 -2.229 1.401 1.00 0.00 C ATOM 673 C ASN A 44 7.641 -0.734 1.170 1.00 0.00 C ATOM 674 O ASN A 44 7.543 -0.254 0.042 1.00 0.00 O ATOM 675 CB ASN A 44 6.065 -2.602 0.778 1.00 0.00 C ATOM 676 CG ASN A 44 6.024 -4.087 0.409 1.00 0.00 C ATOM 677 OD1 ASN A 44 5.748 -4.890 1.433 1.00 0.00 O flip ATOM 678 ND2 ASN A 44 6.229 -4.477 -0.728 1.00 0.00 N flip ATOM 0 H ASN A 44 6.629 -2.112 3.341 1.00 0.00 H new ATOM 0 HA ASN A 44 8.199 -2.824 0.939 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.261 -2.375 1.478 1.00 0.00 H new ATOM 0 HB3 ASN A 44 5.892 -1.997 -0.112 1.00 0.00 H new ATOM 0 HD21 ASN A 44 6.436 -3.806 -1.468 1.00 0.00 H new ATOM 0 HD22 ASN A 44 6.194 -5.474 -0.939 1.00 0.00 H new ATOM 685 N SER A 45 7.943 -0.039 2.257 1.00 0.00 N ATOM 686 CA SER A 45 8.187 1.391 2.187 1.00 0.00 C ATOM 687 C SER A 45 6.957 2.105 1.623 1.00 0.00 C ATOM 688 O SER A 45 7.010 2.669 0.531 1.00 0.00 O ATOM 689 CB SER A 45 9.418 1.698 1.333 1.00 0.00 C ATOM 690 OG SER A 45 10.571 1.953 2.130 1.00 0.00 O ATOM 0 H SER A 45 8.024 -0.440 3.191 1.00 0.00 H new ATOM 0 HA SER A 45 8.379 1.755 3.196 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.616 0.858 0.667 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.215 2.563 0.702 1.00 0.00 H new ATOM 0 HG SER A 45 11.336 2.143 1.547 1.00 0.00 H new ATOM 696 N GLY A 46 5.880 2.058 2.392 1.00 0.00 N ATOM 697 CA GLY A 46 4.639 2.693 1.982 1.00 0.00 C ATOM 698 C GLY A 46 4.362 2.449 0.497 1.00 0.00 C ATOM 699 O GLY A 46 4.837 3.195 -0.358 1.00 0.00 O ATOM 0 H GLY A 46 5.841 1.590 3.297 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.813 2.304 2.578 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.694 3.765 2.174 1.00 0.00 H new ATOM 703 N ALA A 47 3.596 1.400 0.235 1.00 0.00 N ATOM 704 CA ALA A 47 3.250 1.048 -1.132 1.00 0.00 C ATOM 705 C ALA A 47 2.133 0.003 -1.118 1.00 0.00 C ATOM 706 O ALA A 47 2.387 -1.179 -0.894 1.00 0.00 O ATOM 707 CB ALA A 47 4.500 0.555 -1.863 1.00 0.00 C ATOM 0 H ALA A 47 3.205 0.782 0.946 1.00 0.00 H new ATOM 0 HA ALA A 47 2.879 1.920 -1.671 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.241 0.291 -2.888 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.252 1.344 -1.870 1.00 0.00 H new ATOM 0 HB3 ALA A 47 4.898 -0.321 -1.352 1.00 0.00 H new ATOM 713 N VAL A 48 0.919 0.478 -1.359 1.00 0.00 N ATOM 714 CA VAL A 48 -0.238 -0.401 -1.377 1.00 0.00 C ATOM 715 C VAL A 48 -0.112 -1.378 -2.547 1.00 0.00 C ATOM 716 O VAL A 48 -0.081 -2.592 -2.347 1.00 0.00 O ATOM 717 CB VAL A 48 -1.523 0.428 -1.425 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.755 -0.476 -1.515 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.617 1.365 -0.219 1.00 0.00 C ATOM 0 H VAL A 48 0.712 1.460 -1.543 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.283 -0.993 -0.463 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.492 1.043 -2.324 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.655 0.138 -1.548 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.696 -1.082 -2.419 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.792 -1.128 -0.642 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.540 1.942 -0.278 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.615 0.778 0.699 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.764 2.043 -0.218 1.00 0.00 H new ATOM 729 N ASP A 49 -0.044 -0.814 -3.744 1.00 0.00 N ATOM 730 CA ASP A 49 0.077 -1.620 -4.946 1.00 0.00 C ATOM 731 C ASP A 49 1.038 -2.781 -4.682 1.00 0.00 C ATOM 732 O ASP A 49 0.818 -3.894 -5.156 1.00 0.00 O ATOM 733 CB ASP A 49 0.637 -0.797 -6.108 1.00 0.00 C ATOM 734 CG ASP A 49 -0.380 -0.428 -7.189 1.00 0.00 C ATOM 735 OD1 ASP A 49 -1.253 0.413 -6.885 1.00 0.00 O ATOM 736 OD2 ASP A 49 -0.263 -0.997 -8.296 1.00 0.00 O ATOM 0 H ASP A 49 -0.070 0.193 -3.907 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.916 -1.984 -5.209 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.069 0.121 -5.708 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.450 -1.357 -6.571 1.00 0.00 H new ATOM 741 N ALA A 50 2.084 -2.480 -3.926 1.00 0.00 N ATOM 742 CA ALA A 50 3.080 -3.484 -3.593 1.00 0.00 C ATOM 743 C ALA A 50 2.578 -4.324 -2.417 1.00 0.00 C ATOM 744 O ALA A 50 2.422 -5.538 -2.538 1.00 0.00 O ATOM 745 CB ALA A 50 4.415 -2.800 -3.293 1.00 0.00 C ATOM 0 H ALA A 50 2.263 -1.555 -3.535 1.00 0.00 H new ATOM 0 HA ALA A 50 3.241 -4.158 -4.434 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.162 -3.554 -3.043 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.743 -2.241 -4.170 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.293 -2.117 -2.452 1.00 0.00 H new ATOM 751 N THR A 51 2.338 -3.644 -1.306 1.00 0.00 N ATOM 752 CA THR A 51 1.856 -4.313 -0.109 1.00 0.00 C ATOM 753 C THR A 51 0.834 -5.391 -0.474 1.00 0.00 C ATOM 754 O THR A 51 0.712 -6.397 0.222 1.00 0.00 O ATOM 755 CB THR A 51 1.302 -3.246 0.838 1.00 0.00 C ATOM 756 OG1 THR A 51 2.433 -2.437 1.149 1.00 0.00 O ATOM 757 CG2 THR A 51 0.876 -3.826 2.188 1.00 0.00 C ATOM 0 H THR A 51 2.468 -2.637 -1.209 1.00 0.00 H new ATOM 0 HA THR A 51 2.663 -4.836 0.403 1.00 0.00 H new ATOM 0 HB THR A 51 0.450 -2.752 0.370 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.455 -1.662 0.550 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.491 -3.027 2.822 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.098 -4.574 2.034 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.735 -4.291 2.672 1.00 0.00 H new ATOM 765 N ILE A 52 0.126 -5.143 -1.567 1.00 0.00 N ATOM 766 CA ILE A 52 -0.881 -6.080 -2.034 1.00 0.00 C ATOM 767 C ILE A 52 -0.193 -7.326 -2.594 1.00 0.00 C ATOM 768 O ILE A 52 -0.328 -8.417 -2.041 1.00 0.00 O ATOM 769 CB ILE A 52 -1.826 -5.401 -3.027 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.724 -4.383 -2.321 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.637 -6.436 -3.808 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.483 -3.525 -3.335 1.00 0.00 C ATOM 0 H ILE A 52 0.230 -4.307 -2.142 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.509 -6.408 -1.205 1.00 0.00 H new ATOM 0 HB ILE A 52 -1.224 -4.852 -3.751 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.433 -4.903 -1.677 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.119 -3.743 -1.678 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.301 -5.926 -4.507 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.960 -7.088 -4.360 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -3.229 -7.033 -3.114 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.114 -2.810 -2.807 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.771 -2.987 -3.962 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -4.105 -4.165 -3.960 1.00 0.00 H new ATOM 784 N ASP A 53 0.532 -7.123 -3.684 1.00 0.00 N ATOM 785 CA ASP A 53 1.243 -8.216 -4.326 1.00 0.00 C ATOM 786 C ASP A 53 1.865 -9.112 -3.254 1.00 0.00 C ATOM 787 O ASP A 53 1.943 -10.328 -3.424 1.00 0.00 O ATOM 788 CB ASP A 53 2.370 -7.692 -5.217 1.00 0.00 C ATOM 789 CG ASP A 53 2.741 -8.600 -6.392 1.00 0.00 C ATOM 790 OD1 ASP A 53 2.057 -8.489 -7.432 1.00 0.00 O ATOM 791 OD2 ASP A 53 3.699 -9.384 -6.223 1.00 0.00 O ATOM 0 H ASP A 53 0.643 -6.217 -4.139 1.00 0.00 H new ATOM 0 HA ASP A 53 0.530 -8.770 -4.936 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.080 -6.717 -5.608 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.257 -7.538 -4.602 1.00 0.00 H new ATOM 796 N GLN A 54 2.293 -8.477 -2.172 1.00 0.00 N ATOM 797 CA GLN A 54 2.906 -9.202 -1.072 1.00 0.00 C ATOM 798 C GLN A 54 1.882 -10.123 -0.406 1.00 0.00 C ATOM 799 O GLN A 54 1.958 -11.343 -0.542 1.00 0.00 O ATOM 800 CB GLN A 54 3.520 -8.238 -0.055 1.00 0.00 C ATOM 801 CG GLN A 54 4.996 -8.563 0.186 1.00 0.00 C ATOM 802 CD GLN A 54 5.148 -9.838 1.017 1.00 0.00 C ATOM 803 OE1 GLN A 54 4.915 -10.943 0.555 1.00 0.00 O ATOM 804 NE2 GLN A 54 5.551 -9.626 2.267 1.00 0.00 N ATOM 0 H GLN A 54 2.227 -7.469 -2.034 1.00 0.00 H new ATOM 0 HA GLN A 54 3.712 -9.817 -1.473 1.00 0.00 H new ATOM 0 HB2 GLN A 54 3.423 -7.214 -0.415 1.00 0.00 H new ATOM 0 HB3 GLN A 54 2.972 -8.298 0.885 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.506 -8.685 -0.770 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.476 -7.730 0.700 1.00 0.00 H new ATOM 0 HE21 GLN A 54 5.729 -8.675 2.591 1.00 0.00 H new ATOM 0 HE22 GLN A 54 5.682 -10.414 2.901 1.00 0.00 H new ATOM 813 N LEU A 55 0.947 -9.503 0.299 1.00 0.00 N ATOM 814 CA LEU A 55 -0.091 -10.252 0.986 1.00 0.00 C ATOM 815 C LEU A 55 -0.654 -11.318 0.044 1.00 0.00 C ATOM 816 O LEU A 55 -1.073 -12.385 0.489 1.00 0.00 O ATOM 817 CB LEU A 55 -1.154 -9.304 1.546 1.00 0.00 C ATOM 818 CG LEU A 55 -0.652 -8.229 2.513 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.629 -7.054 2.582 1.00 0.00 C ATOM 820 CD2 LEU A 55 -0.372 -8.824 3.895 1.00 0.00 C ATOM 0 H LEU A 55 0.887 -8.491 0.409 1.00 0.00 H new ATOM 0 HA LEU A 55 0.324 -10.775 1.848 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.649 -8.810 0.710 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.911 -9.900 2.057 1.00 0.00 H new ATOM 0 HG LEU A 55 0.292 -7.840 2.132 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -1.248 -6.305 3.276 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -1.736 -6.611 1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.600 -7.408 2.927 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -0.017 -8.040 4.564 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -1.288 -9.256 4.297 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.388 -9.600 3.810 1.00 0.00 H new ATOM 832 N LEU A 56 -0.643 -10.993 -1.240 1.00 0.00 N ATOM 833 CA LEU A 56 -1.147 -11.910 -2.248 1.00 0.00 C ATOM 834 C LEU A 56 -0.356 -13.218 -2.183 1.00 0.00 C ATOM 835 O LEU A 56 -0.894 -14.253 -1.792 1.00 0.00 O ATOM 836 CB LEU A 56 -1.131 -11.250 -3.629 1.00 0.00 C ATOM 837 CG LEU A 56 -2.306 -10.322 -3.943 1.00 0.00 C ATOM 838 CD1 LEU A 56 -1.895 -9.233 -4.935 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.517 -11.118 -4.434 1.00 0.00 C ATOM 0 H LEU A 56 -0.293 -10.107 -1.606 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.190 -12.157 -2.050 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.207 -10.680 -3.726 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.102 -12.035 -4.385 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.602 -9.822 -3.021 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -2.749 -8.587 -5.141 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.086 -8.640 -4.509 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.557 -9.695 -5.863 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.338 -10.435 -4.650 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -3.251 -11.664 -5.339 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.826 -11.824 -3.663 1.00 0.00 H new