USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=7 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= -10.2! (180deg=-10.2!) 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 -135:sc= -0.446 (180deg=-4.43!) USER MOD Single : A 31 ASN : amide:sc= -0.653 X(o=-0.65,f=-0.3!) USER MOD Single : A 32 MET CE :methyl 154:sc= -0.442 (180deg=-0.894) 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 : amide:sc= -1.79 K(o=-1.8,f=-2.6!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 95:sc= -0.547 USER MOD Single : A 54 GLN : amide:sc=-0.00414 K(o=-0.0041,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 304 N ALA A 21 -7.018 2.738 3.532 1.00 0.00 N ATOM 305 CA ALA A 21 -6.139 1.733 2.959 1.00 0.00 C ATOM 306 C ALA A 21 -6.307 0.419 3.725 1.00 0.00 C ATOM 307 O ALA A 21 -6.643 -0.608 3.137 1.00 0.00 O ATOM 308 CB ALA A 21 -4.696 2.242 2.985 1.00 0.00 C ATOM 0 HA ALA A 21 -6.400 1.544 1.918 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.036 1.488 2.555 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.624 3.161 2.404 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.398 2.440 4.015 1.00 0.00 H new ATOM 314 N MET A 22 -6.065 0.494 5.025 1.00 0.00 N ATOM 315 CA MET A 22 -6.185 -0.677 5.877 1.00 0.00 C ATOM 316 C MET A 22 -7.499 -1.415 5.613 1.00 0.00 C ATOM 317 O MET A 22 -7.508 -2.633 5.444 1.00 0.00 O ATOM 318 CB MET A 22 -6.126 -0.249 7.345 1.00 0.00 C ATOM 319 CG MET A 22 -4.772 0.380 7.678 1.00 0.00 C ATOM 320 SD MET A 22 -3.458 -0.775 7.325 1.00 0.00 S ATOM 321 CE MET A 22 -3.562 -1.815 8.772 1.00 0.00 C ATOM 0 H MET A 22 -5.786 1.347 5.509 1.00 0.00 H new ATOM 0 HA MET A 22 -5.359 -1.352 5.653 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.923 0.465 7.552 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.297 -1.113 7.987 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.632 1.291 7.096 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.743 0.666 8.730 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.804 -2.597 8.714 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.394 -1.213 9.665 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.551 -2.271 8.822 1.00 0.00 H new ATOM 331 N ASP A 23 -8.578 -0.646 5.585 1.00 0.00 N ATOM 332 CA ASP A 23 -9.894 -1.211 5.344 1.00 0.00 C ATOM 333 C ASP A 23 -9.856 -2.058 4.071 1.00 0.00 C ATOM 334 O ASP A 23 -10.468 -3.123 4.011 1.00 0.00 O ATOM 335 CB ASP A 23 -10.939 -0.110 5.148 1.00 0.00 C ATOM 336 CG ASP A 23 -12.257 -0.329 5.894 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.469 -1.475 6.346 1.00 0.00 O ATOM 338 OD2 ASP A 23 -13.021 0.655 5.995 1.00 0.00 O ATOM 0 H ASP A 23 -8.567 0.364 5.725 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.165 -1.815 6.210 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.510 0.839 5.470 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.153 -0.018 4.083 1.00 0.00 H new ATOM 343 N ASP A 24 -9.130 -1.553 3.084 1.00 0.00 N ATOM 344 CA ASP A 24 -9.003 -2.251 1.816 1.00 0.00 C ATOM 345 C ASP A 24 -8.372 -3.624 2.055 1.00 0.00 C ATOM 346 O ASP A 24 -8.923 -4.644 1.644 1.00 0.00 O ATOM 347 CB ASP A 24 -8.103 -1.478 0.850 1.00 0.00 C ATOM 348 CG ASP A 24 -8.642 -1.352 -0.576 1.00 0.00 C ATOM 349 OD1 ASP A 24 -9.532 -0.497 -0.773 1.00 0.00 O ATOM 350 OD2 ASP A 24 -8.151 -2.114 -1.437 1.00 0.00 O ATOM 0 H ASP A 24 -8.624 -0.669 3.137 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.999 -2.347 1.383 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.941 -0.477 1.251 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.130 -1.968 0.813 1.00 0.00 H new ATOM 355 N PHE A 25 -7.225 -3.605 2.717 1.00 0.00 N ATOM 356 CA PHE A 25 -6.513 -4.837 3.015 1.00 0.00 C ATOM 357 C PHE A 25 -7.334 -5.734 3.944 1.00 0.00 C ATOM 358 O PHE A 25 -7.380 -6.949 3.758 1.00 0.00 O ATOM 359 CB PHE A 25 -5.215 -4.443 3.723 1.00 0.00 C ATOM 360 CG PHE A 25 -4.279 -3.582 2.872 1.00 0.00 C ATOM 361 CD1 PHE A 25 -4.014 -3.933 1.585 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.711 -2.466 3.403 1.00 0.00 C ATOM 363 CE1 PHE A 25 -3.145 -3.134 0.796 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.843 -1.667 2.613 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.578 -2.018 1.326 1.00 0.00 C ATOM 0 H PHE A 25 -6.771 -2.757 3.056 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.324 -5.389 2.094 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.461 -3.901 4.636 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.687 -5.348 4.023 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.464 -4.819 1.163 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.920 -2.188 4.425 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.934 -3.413 -0.226 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.393 -0.780 3.034 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.917 -1.410 0.725 1.00 0.00 H new ATOM 375 N LYS A 26 -7.962 -5.100 4.923 1.00 0.00 N ATOM 376 CA LYS A 26 -8.779 -5.826 5.881 1.00 0.00 C ATOM 377 C LYS A 26 -9.823 -6.654 5.130 1.00 0.00 C ATOM 378 O LYS A 26 -10.126 -7.780 5.521 1.00 0.00 O ATOM 379 CB LYS A 26 -9.380 -4.865 6.909 1.00 0.00 C ATOM 380 CG LYS A 26 -8.433 -4.669 8.095 1.00 0.00 C ATOM 381 CD LYS A 26 -8.128 -6.003 8.779 1.00 0.00 C ATOM 382 CE LYS A 26 -7.862 -5.805 10.273 1.00 0.00 C ATOM 383 NZ LYS A 26 -8.739 -6.685 11.077 1.00 0.00 N ATOM 0 H LYS A 26 -7.922 -4.092 5.074 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.167 -6.525 6.451 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.583 -3.903 6.438 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.335 -5.255 7.262 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.505 -4.211 7.752 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.881 -3.982 8.813 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.967 -6.686 8.643 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.260 -6.466 8.310 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.817 -6.023 10.494 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.035 -4.764 10.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.545 -6.538 12.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.734 -6.458 10.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.554 -7.678 10.830 1.00 0.00 H new ATOM 397 N THR A 27 -10.345 -6.065 4.064 1.00 0.00 N ATOM 398 CA THR A 27 -11.349 -6.734 3.255 1.00 0.00 C ATOM 399 C THR A 27 -10.684 -7.701 2.272 1.00 0.00 C ATOM 400 O THR A 27 -11.203 -8.786 2.016 1.00 0.00 O ATOM 401 CB THR A 27 -12.197 -5.661 2.570 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.459 -5.744 3.228 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.513 -6.005 1.113 1.00 0.00 C ATOM 0 H THR A 27 -10.091 -5.131 3.742 1.00 0.00 H new ATOM 0 HA THR A 27 -12.008 -7.346 3.870 1.00 0.00 H new ATOM 0 HB THR A 27 -11.675 -4.705 2.612 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.071 -5.080 2.847 1.00 0.00 H new ATOM 0 HG21 THR A 27 -13.117 -5.211 0.674 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.583 -6.105 0.553 1.00 0.00 H new ATOM 0 HG23 THR A 27 -13.064 -6.944 1.072 1.00 0.00 H new ATOM 411 N MET A 28 -9.545 -7.272 1.749 1.00 0.00 N ATOM 412 CA MET A 28 -8.804 -8.086 0.801 1.00 0.00 C ATOM 413 C MET A 28 -8.300 -9.373 1.458 1.00 0.00 C ATOM 414 O MET A 28 -8.464 -10.460 0.908 1.00 0.00 O ATOM 415 CB MET A 28 -7.614 -7.288 0.263 1.00 0.00 C ATOM 416 CG MET A 28 -8.086 -6.063 -0.523 1.00 0.00 C ATOM 417 SD MET A 28 -7.768 -6.295 -2.264 1.00 0.00 S ATOM 418 CE MET A 28 -5.993 -6.476 -2.234 1.00 0.00 C ATOM 0 H MET A 28 -9.117 -6.371 1.964 1.00 0.00 H new ATOM 0 HA MET A 28 -9.472 -8.356 -0.017 1.00 0.00 H new ATOM 0 HB2 MET A 28 -6.980 -6.971 1.091 1.00 0.00 H new ATOM 0 HB3 MET A 28 -7.005 -7.924 -0.379 1.00 0.00 H new ATOM 0 HG2 MET A 28 -9.151 -5.903 -0.358 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.571 -5.171 -0.166 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.553 -5.878 -3.032 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.609 -6.137 -1.272 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.732 -7.524 -2.380 1.00 0.00 H new ATOM 428 N PHE A 29 -7.699 -9.206 2.627 1.00 0.00 N ATOM 429 CA PHE A 29 -7.171 -10.340 3.366 1.00 0.00 C ATOM 430 C PHE A 29 -7.602 -10.289 4.832 1.00 0.00 C ATOM 431 O PHE A 29 -7.024 -9.551 5.628 1.00 0.00 O ATOM 432 CB PHE A 29 -5.645 -10.251 3.292 1.00 0.00 C ATOM 433 CG PHE A 29 -5.096 -10.138 1.868 1.00 0.00 C ATOM 434 CD1 PHE A 29 -5.065 -8.930 1.245 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.639 -11.246 1.226 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.556 -8.825 -0.076 1.00 0.00 C ATOM 437 CE2 PHE A 29 -4.129 -11.142 -0.095 1.00 0.00 C ATOM 438 CZ PHE A 29 -4.099 -9.933 -0.719 1.00 0.00 C ATOM 0 H PHE A 29 -7.566 -8.302 3.081 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.546 -11.270 2.938 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.313 -9.387 3.868 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.216 -11.134 3.767 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.428 -8.050 1.755 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.664 -12.206 1.721 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.532 -7.865 -0.571 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.765 -12.022 -0.604 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.712 -9.853 -1.724 1.00 0.00 H new ATOM 448 N PRO A 30 -8.643 -11.103 5.154 1.00 0.00 N ATOM 449 CA PRO A 30 -9.159 -11.158 6.511 1.00 0.00 C ATOM 450 C PRO A 30 -8.217 -11.943 7.425 1.00 0.00 C ATOM 451 O PRO A 30 -8.056 -11.603 8.596 1.00 0.00 O ATOM 452 CB PRO A 30 -10.533 -11.796 6.384 1.00 0.00 C ATOM 453 CG PRO A 30 -10.543 -12.497 5.035 1.00 0.00 C ATOM 454 CD PRO A 30 -9.353 -11.991 4.238 1.00 0.00 C ATOM 0 HA PRO A 30 -9.233 -10.173 6.973 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.711 -12.504 7.193 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.320 -11.044 6.439 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.483 -13.577 5.166 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.473 -12.291 4.505 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -8.717 -12.814 3.911 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.674 -11.461 3.341 1.00 0.00 H new ATOM 462 N ASN A 31 -7.618 -12.979 6.856 1.00 0.00 N ATOM 463 CA ASN A 31 -6.696 -13.815 7.605 1.00 0.00 C ATOM 464 C ASN A 31 -5.506 -12.970 8.064 1.00 0.00 C ATOM 465 O ASN A 31 -4.849 -13.301 9.049 1.00 0.00 O ATOM 466 CB ASN A 31 -6.160 -14.957 6.738 1.00 0.00 C ATOM 467 CG ASN A 31 -5.557 -16.065 7.604 1.00 0.00 C ATOM 468 OD1 ASN A 31 -4.930 -15.822 8.622 1.00 0.00 O ATOM 469 ND2 ASN A 31 -5.780 -17.293 7.143 1.00 0.00 N ATOM 0 H ASN A 31 -7.754 -13.258 5.884 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.233 -14.231 8.457 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.966 -15.365 6.128 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.404 -14.574 6.052 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.418 -18.101 7.649 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.313 -17.426 6.284 1.00 0.00 H new ATOM 476 N MET A 32 -5.265 -11.896 7.327 1.00 0.00 N ATOM 477 CA MET A 32 -4.165 -11.001 7.646 1.00 0.00 C ATOM 478 C MET A 32 -4.420 -10.268 8.965 1.00 0.00 C ATOM 479 O MET A 32 -5.549 -10.233 9.451 1.00 0.00 O ATOM 480 CB MET A 32 -3.994 -9.981 6.519 1.00 0.00 C ATOM 481 CG MET A 32 -2.764 -10.304 5.669 1.00 0.00 C ATOM 482 SD MET A 32 -2.890 -11.961 5.018 1.00 0.00 S ATOM 483 CE MET A 32 -1.306 -12.097 4.206 1.00 0.00 C ATOM 0 H MET A 32 -5.812 -11.625 6.510 1.00 0.00 H new ATOM 0 HA MET A 32 -3.257 -11.594 7.752 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.884 -9.976 5.890 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.896 -8.981 6.941 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.679 -9.589 4.851 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.860 -10.209 6.271 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.014 -13.146 4.152 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.377 -11.688 3.198 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.558 -11.541 4.771 1.00 0.00 H new ATOM 493 N ASP A 33 -3.352 -9.700 9.505 1.00 0.00 N ATOM 494 CA ASP A 33 -3.445 -8.970 10.758 1.00 0.00 C ATOM 495 C ASP A 33 -3.034 -7.515 10.526 1.00 0.00 C ATOM 496 O ASP A 33 -2.077 -7.244 9.803 1.00 0.00 O ATOM 497 CB ASP A 33 -2.509 -9.564 11.812 1.00 0.00 C ATOM 498 CG ASP A 33 -3.197 -10.034 13.096 1.00 0.00 C ATOM 499 OD1 ASP A 33 -4.052 -10.938 12.983 1.00 0.00 O ATOM 500 OD2 ASP A 33 -2.851 -9.478 14.161 1.00 0.00 O ATOM 0 H ASP A 33 -2.417 -9.730 9.098 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.474 -9.036 11.112 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.979 -10.409 11.371 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.758 -8.817 12.072 1.00 0.00 H new ATOM 505 N TYR A 34 -3.778 -6.616 11.154 1.00 0.00 N ATOM 506 CA TYR A 34 -3.503 -5.195 11.026 1.00 0.00 C ATOM 507 C TYR A 34 -2.012 -4.906 11.211 1.00 0.00 C ATOM 508 O TYR A 34 -1.481 -3.965 10.623 1.00 0.00 O ATOM 509 CB TYR A 34 -4.286 -4.511 12.148 1.00 0.00 C ATOM 510 CG TYR A 34 -4.520 -3.016 11.922 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.432 -2.596 10.975 1.00 0.00 C ATOM 512 CD2 TYR A 34 -3.819 -2.088 12.666 1.00 0.00 C ATOM 513 CE1 TYR A 34 -5.652 -1.189 10.763 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.040 -0.681 12.453 1.00 0.00 C ATOM 515 CZ TYR A 34 -4.945 -0.301 11.512 1.00 0.00 C ATOM 516 OH TYR A 34 -5.153 1.028 11.311 1.00 0.00 O ATOM 0 H TYR A 34 -4.571 -6.844 11.753 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.790 -4.836 10.037 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.251 -5.007 12.258 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.749 -4.646 13.087 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -5.980 -3.322 10.393 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.106 -2.417 13.407 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.363 -0.846 10.026 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.499 0.056 13.028 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.581 1.544 11.917 1.00 0.00 H new ATOM 526 N ASP A 35 -1.379 -5.734 12.029 1.00 0.00 N ATOM 527 CA ASP A 35 0.040 -5.579 12.299 1.00 0.00 C ATOM 528 C ASP A 35 0.841 -6.091 11.100 1.00 0.00 C ATOM 529 O ASP A 35 1.884 -5.533 10.761 1.00 0.00 O ATOM 530 CB ASP A 35 0.459 -6.387 13.528 1.00 0.00 C ATOM 531 CG ASP A 35 0.739 -5.558 14.783 1.00 0.00 C ATOM 532 OD1 ASP A 35 1.882 -5.064 14.893 1.00 0.00 O ATOM 533 OD2 ASP A 35 -0.195 -5.437 15.604 1.00 0.00 O ATOM 0 H ASP A 35 -1.823 -6.514 12.513 1.00 0.00 H new ATOM 0 HA ASP A 35 0.235 -4.522 12.480 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.326 -7.108 13.755 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.354 -6.958 13.281 1.00 0.00 H new ATOM 538 N ILE A 36 0.324 -7.148 10.492 1.00 0.00 N ATOM 539 CA ILE A 36 0.978 -7.743 9.338 1.00 0.00 C ATOM 540 C ILE A 36 0.796 -6.827 8.126 1.00 0.00 C ATOM 541 O ILE A 36 1.765 -6.491 7.447 1.00 0.00 O ATOM 542 CB ILE A 36 0.474 -9.169 9.112 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.654 -10.020 10.371 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.146 -9.802 7.892 1.00 0.00 C ATOM 545 CD1 ILE A 36 1.988 -9.714 11.054 1.00 0.00 C ATOM 0 H ILE A 36 -0.541 -7.608 10.776 1.00 0.00 H new ATOM 0 HA ILE A 36 2.050 -7.833 9.512 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.595 -9.124 8.903 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.166 -9.829 11.064 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.610 -11.077 10.109 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.769 -10.816 7.754 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.923 -9.209 7.005 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.225 -9.833 8.046 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.090 -10.332 11.946 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.806 -9.930 10.367 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.019 -8.662 11.337 1.00 0.00 H new ATOM 557 N ILE A 37 -0.452 -6.449 7.892 1.00 0.00 N ATOM 558 CA ILE A 37 -0.773 -5.579 6.774 1.00 0.00 C ATOM 559 C ILE A 37 0.163 -4.369 6.789 1.00 0.00 C ATOM 560 O ILE A 37 0.870 -4.114 5.816 1.00 0.00 O ATOM 561 CB ILE A 37 -2.258 -5.208 6.792 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.128 -6.414 6.434 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.535 -4.010 5.882 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.401 -6.444 7.284 1.00 0.00 C ATOM 0 H ILE A 37 -1.253 -6.729 8.458 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.609 -6.098 5.829 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.524 -4.909 7.806 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.393 -6.375 5.377 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.562 -7.333 6.587 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.597 -3.767 5.913 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.956 -3.152 6.224 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.249 -4.256 4.859 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.002 -7.311 7.009 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.133 -6.508 8.339 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.976 -5.535 7.110 1.00 0.00 H new ATOM 576 N GLU A 38 0.137 -3.656 7.906 1.00 0.00 N ATOM 577 CA GLU A 38 0.975 -2.479 8.061 1.00 0.00 C ATOM 578 C GLU A 38 2.449 -2.849 7.888 1.00 0.00 C ATOM 579 O GLU A 38 3.192 -2.151 7.200 1.00 0.00 O ATOM 580 CB GLU A 38 0.733 -1.808 9.415 1.00 0.00 C ATOM 581 CG GLU A 38 -0.655 -1.168 9.470 1.00 0.00 C ATOM 582 CD GLU A 38 -0.599 0.204 10.145 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.226 1.027 9.691 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.383 0.400 11.098 1.00 0.00 O ATOM 0 H GLU A 38 -0.451 -3.871 8.712 1.00 0.00 H new ATOM 0 HA GLU A 38 0.708 -1.762 7.284 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.829 -2.545 10.212 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.495 -1.048 9.590 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.052 -1.065 8.460 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.338 -1.819 10.016 1.00 0.00 H new ATOM 591 N CYS A 39 2.828 -3.948 8.524 1.00 0.00 N ATOM 592 CA CYS A 39 4.200 -4.420 8.449 1.00 0.00 C ATOM 593 C CYS A 39 4.673 -4.295 6.999 1.00 0.00 C ATOM 594 O CYS A 39 5.712 -3.693 6.731 1.00 0.00 O ATOM 595 CB CYS A 39 4.335 -5.852 8.972 1.00 0.00 C ATOM 596 SG CYS A 39 5.299 -5.862 10.527 1.00 0.00 S ATOM 0 H CYS A 39 2.209 -4.525 9.093 1.00 0.00 H new ATOM 0 HA CYS A 39 4.833 -3.807 9.091 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.347 -6.280 9.144 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.827 -6.476 8.226 1.00 0.00 H new ATOM 0 HG CYS A 39 5.406 -7.082 10.964 1.00 0.00 H new ATOM 602 N VAL A 40 3.888 -4.874 6.102 1.00 0.00 N ATOM 603 CA VAL A 40 4.213 -4.835 4.687 1.00 0.00 C ATOM 604 C VAL A 40 4.260 -3.379 4.219 1.00 0.00 C ATOM 605 O VAL A 40 5.217 -2.963 3.568 1.00 0.00 O ATOM 606 CB VAL A 40 3.216 -5.685 3.897 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.691 -5.892 2.458 1.00 0.00 C ATOM 608 CG2 VAL A 40 2.968 -7.026 4.591 1.00 0.00 C ATOM 0 H VAL A 40 3.028 -5.373 6.328 1.00 0.00 H new ATOM 0 HA VAL A 40 5.198 -5.266 4.510 1.00 0.00 H new ATOM 0 HB VAL A 40 2.270 -5.145 3.863 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.964 -6.499 1.919 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.792 -4.925 1.966 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.656 -6.400 2.463 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.256 -7.611 4.009 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.907 -7.573 4.671 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.564 -6.850 5.588 1.00 0.00 H new ATOM 618 N LEU A 41 3.214 -2.644 4.569 1.00 0.00 N ATOM 619 CA LEU A 41 3.124 -1.244 4.193 1.00 0.00 C ATOM 620 C LEU A 41 4.461 -0.557 4.477 1.00 0.00 C ATOM 621 O LEU A 41 5.031 0.088 3.597 1.00 0.00 O ATOM 622 CB LEU A 41 1.932 -0.579 4.885 1.00 0.00 C ATOM 623 CG LEU A 41 0.558 -0.864 4.275 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.553 -0.205 5.095 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.512 -0.444 2.805 1.00 0.00 C ATOM 0 H LEU A 41 2.422 -2.992 5.109 1.00 0.00 H new ATOM 0 HA LEU A 41 2.937 -1.148 3.123 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.918 -0.898 5.927 1.00 0.00 H new ATOM 0 HB3 LEU A 41 2.092 0.499 4.884 1.00 0.00 H new ATOM 0 HG LEU A 41 0.387 -1.940 4.307 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.519 -0.423 4.640 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.535 -0.595 6.113 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.398 0.874 5.117 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.476 -0.658 2.396 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.714 0.624 2.725 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.264 -0.999 2.244 1.00 0.00 H new ATOM 637 N ARG A 42 4.923 -0.717 5.708 1.00 0.00 N ATOM 638 CA ARG A 42 6.183 -0.121 6.118 1.00 0.00 C ATOM 639 C ARG A 42 7.356 -0.864 5.478 1.00 0.00 C ATOM 640 O ARG A 42 8.311 -0.243 5.014 1.00 0.00 O ATOM 641 CB ARG A 42 6.337 -0.153 7.640 1.00 0.00 C ATOM 642 CG ARG A 42 5.030 0.239 8.333 1.00 0.00 C ATOM 643 CD ARG A 42 5.298 1.143 9.538 1.00 0.00 C ATOM 644 NE ARG A 42 4.032 1.420 10.253 1.00 0.00 N ATOM 645 CZ ARG A 42 3.350 0.504 10.955 1.00 0.00 C ATOM 646 NH1 ARG A 42 3.807 -0.753 11.039 1.00 0.00 N ATOM 647 NH2 ARG A 42 2.211 0.845 11.572 1.00 0.00 N ATOM 0 H ARG A 42 4.447 -1.251 6.435 1.00 0.00 H new ATOM 0 HA ARG A 42 6.182 0.917 5.785 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.636 -1.152 7.958 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.132 0.529 7.943 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.379 0.753 7.626 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.503 -0.658 8.657 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.009 0.664 10.212 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.751 2.078 9.208 1.00 0.00 H new ATOM 0 HE ARG A 42 3.655 2.367 10.209 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.674 -1.013 10.569 1.00 0.00 H new ATOM 0 HH12 ARG A 42 3.288 -1.450 11.573 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.863 1.802 11.508 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.692 0.148 12.106 1.00 0.00 H new ATOM 661 N ALA A 43 7.246 -2.185 5.472 1.00 0.00 N ATOM 662 CA ALA A 43 8.287 -3.020 4.896 1.00 0.00 C ATOM 663 C ALA A 43 8.509 -2.616 3.437 1.00 0.00 C ATOM 664 O ALA A 43 9.611 -2.759 2.911 1.00 0.00 O ATOM 665 CB ALA A 43 7.898 -4.493 5.041 1.00 0.00 C ATOM 0 H ALA A 43 6.452 -2.697 5.857 1.00 0.00 H new ATOM 0 HA ALA A 43 9.230 -2.878 5.424 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.678 -5.120 4.609 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.780 -4.736 6.097 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.958 -4.674 4.520 1.00 0.00 H new ATOM 671 N ASN A 44 7.444 -2.121 2.825 1.00 0.00 N ATOM 672 CA ASN A 44 7.508 -1.696 1.437 1.00 0.00 C ATOM 673 C ASN A 44 7.643 -0.173 1.380 1.00 0.00 C ATOM 674 O ASN A 44 8.026 0.383 0.352 1.00 0.00 O ATOM 675 CB ASN A 44 6.237 -2.086 0.681 1.00 0.00 C ATOM 676 CG ASN A 44 6.192 -3.594 0.426 1.00 0.00 C ATOM 677 OD1 ASN A 44 6.315 -4.065 -0.692 1.00 0.00 O ATOM 678 ND2 ASN A 44 6.008 -4.323 1.524 1.00 0.00 N ATOM 0 H ASN A 44 6.531 -2.005 3.265 1.00 0.00 H new ATOM 0 HA ASN A 44 8.366 -2.184 0.975 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.361 -1.784 1.255 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.196 -1.552 -0.268 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.963 -5.340 1.459 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.912 -3.865 2.430 1.00 0.00 H new ATOM 685 N SER A 45 7.320 0.460 2.499 1.00 0.00 N ATOM 686 CA SER A 45 7.400 1.908 2.589 1.00 0.00 C ATOM 687 C SER A 45 6.287 2.547 1.756 1.00 0.00 C ATOM 688 O SER A 45 6.493 2.880 0.590 1.00 0.00 O ATOM 689 CB SER A 45 8.767 2.414 2.126 1.00 0.00 C ATOM 690 OG SER A 45 9.538 2.934 3.206 1.00 0.00 O ATOM 0 H SER A 45 7.003 -0.004 3.350 1.00 0.00 H new ATOM 0 HA SER A 45 7.272 2.193 3.633 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.313 1.599 1.650 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.630 3.189 1.372 1.00 0.00 H new ATOM 0 HG SER A 45 10.404 3.245 2.869 1.00 0.00 H new ATOM 696 N GLY A 46 5.132 2.698 2.386 1.00 0.00 N ATOM 697 CA GLY A 46 3.986 3.291 1.717 1.00 0.00 C ATOM 698 C GLY A 46 3.920 2.855 0.252 1.00 0.00 C ATOM 699 O GLY A 46 4.361 3.583 -0.636 1.00 0.00 O ATOM 0 H GLY A 46 4.964 2.420 3.353 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.070 2.998 2.229 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.049 4.378 1.774 1.00 0.00 H new ATOM 703 N ALA A 47 3.366 1.669 0.046 1.00 0.00 N ATOM 704 CA ALA A 47 3.237 1.127 -1.296 1.00 0.00 C ATOM 705 C ALA A 47 2.150 0.050 -1.305 1.00 0.00 C ATOM 706 O ALA A 47 2.413 -1.104 -0.971 1.00 0.00 O ATOM 707 CB ALA A 47 4.592 0.592 -1.764 1.00 0.00 C ATOM 0 H ALA A 47 3.002 1.069 0.786 1.00 0.00 H new ATOM 0 HA ALA A 47 2.935 1.906 -1.996 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.495 0.186 -2.771 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.321 1.402 -1.769 1.00 0.00 H new ATOM 0 HB3 ALA A 47 4.927 -0.193 -1.086 1.00 0.00 H new ATOM 713 N VAL A 48 0.953 0.466 -1.690 1.00 0.00 N ATOM 714 CA VAL A 48 -0.175 -0.449 -1.746 1.00 0.00 C ATOM 715 C VAL A 48 0.062 -1.475 -2.855 1.00 0.00 C ATOM 716 O VAL A 48 0.146 -2.673 -2.589 1.00 0.00 O ATOM 717 CB VAL A 48 -1.476 0.336 -1.925 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.678 -0.608 -2.003 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.657 1.362 -0.804 1.00 0.00 C ATOM 0 H VAL A 48 0.739 1.424 -1.966 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.269 -0.999 -0.809 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.413 0.879 -2.868 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.590 -0.025 -2.130 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.557 -1.282 -2.851 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.744 -1.190 -1.084 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.589 1.906 -0.956 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.688 0.849 0.157 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.822 2.063 -0.814 1.00 0.00 H new ATOM 729 N ASP A 49 0.163 -0.969 -4.075 1.00 0.00 N ATOM 730 CA ASP A 49 0.388 -1.827 -5.226 1.00 0.00 C ATOM 731 C ASP A 49 1.389 -2.921 -4.852 1.00 0.00 C ATOM 732 O ASP A 49 1.279 -4.054 -5.318 1.00 0.00 O ATOM 733 CB ASP A 49 0.969 -1.035 -6.398 1.00 0.00 C ATOM 734 CG ASP A 49 -0.053 -0.236 -7.210 1.00 0.00 C ATOM 735 OD1 ASP A 49 -1.077 0.152 -6.607 1.00 0.00 O ATOM 736 OD2 ASP A 49 0.213 -0.033 -8.414 1.00 0.00 O ATOM 0 H ASP A 49 0.093 0.025 -4.292 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.570 -2.255 -5.520 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.723 -0.348 -6.014 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.480 -1.727 -7.067 1.00 0.00 H new ATOM 741 N ALA A 50 2.344 -2.545 -4.014 1.00 0.00 N ATOM 742 CA ALA A 50 3.364 -3.480 -3.572 1.00 0.00 C ATOM 743 C ALA A 50 2.829 -4.292 -2.391 1.00 0.00 C ATOM 744 O ALA A 50 2.799 -5.520 -2.440 1.00 0.00 O ATOM 745 CB ALA A 50 4.642 -2.714 -3.222 1.00 0.00 C ATOM 0 H ALA A 50 2.433 -1.605 -3.629 1.00 0.00 H new ATOM 0 HA ALA A 50 3.612 -4.182 -4.368 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.407 -3.416 -2.890 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.998 -2.178 -4.102 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.432 -2.002 -2.424 1.00 0.00 H new ATOM 751 N THR A 51 2.418 -3.572 -1.357 1.00 0.00 N ATOM 752 CA THR A 51 1.885 -4.210 -0.165 1.00 0.00 C ATOM 753 C THR A 51 0.834 -5.254 -0.544 1.00 0.00 C ATOM 754 O THR A 51 0.578 -6.187 0.216 1.00 0.00 O ATOM 755 CB THR A 51 1.348 -3.114 0.758 1.00 0.00 C ATOM 756 OG1 THR A 51 2.499 -2.339 1.083 1.00 0.00 O ATOM 757 CG2 THR A 51 0.876 -3.663 2.106 1.00 0.00 C ATOM 0 H THR A 51 2.443 -2.553 -1.320 1.00 0.00 H new ATOM 0 HA THR A 51 2.661 -4.756 0.372 1.00 0.00 H new ATOM 0 HB THR A 51 0.523 -2.598 0.267 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.561 -1.574 0.474 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.505 -2.844 2.722 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.077 -4.387 1.945 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.709 -4.150 2.613 1.00 0.00 H new ATOM 765 N ILE A 52 0.253 -5.063 -1.720 1.00 0.00 N ATOM 766 CA ILE A 52 -0.765 -5.977 -2.209 1.00 0.00 C ATOM 767 C ILE A 52 -0.104 -7.292 -2.629 1.00 0.00 C ATOM 768 O ILE A 52 -0.308 -8.324 -1.993 1.00 0.00 O ATOM 769 CB ILE A 52 -1.587 -5.319 -3.319 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.578 -4.308 -2.741 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.281 -6.373 -4.185 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.200 -3.455 -3.849 1.00 0.00 C ATOM 0 H ILE A 52 0.468 -4.289 -2.348 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.475 -6.216 -1.417 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.907 -4.767 -3.967 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.363 -4.833 -2.197 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.069 -3.664 -2.024 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -2.859 -5.879 -4.966 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.532 -7.020 -4.642 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -2.948 -6.972 -3.565 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -3.901 -2.744 -3.411 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.414 -2.913 -4.375 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.728 -4.100 -4.551 1.00 0.00 H new ATOM 784 N ASP A 53 0.674 -7.210 -3.699 1.00 0.00 N ATOM 785 CA ASP A 53 1.366 -8.381 -4.211 1.00 0.00 C ATOM 786 C ASP A 53 1.923 -9.192 -3.040 1.00 0.00 C ATOM 787 O ASP A 53 1.848 -10.420 -3.039 1.00 0.00 O ATOM 788 CB ASP A 53 2.538 -7.979 -5.108 1.00 0.00 C ATOM 789 CG ASP A 53 2.934 -9.017 -6.160 1.00 0.00 C ATOM 790 OD1 ASP A 53 3.218 -10.163 -5.747 1.00 0.00 O ATOM 791 OD2 ASP A 53 2.944 -8.643 -7.352 1.00 0.00 O ATOM 0 H ASP A 53 0.840 -6.352 -4.225 1.00 0.00 H new ATOM 0 HA ASP A 53 0.653 -8.968 -4.790 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.285 -7.048 -5.615 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.404 -7.774 -4.478 1.00 0.00 H new ATOM 796 N GLN A 54 2.470 -8.473 -2.071 1.00 0.00 N ATOM 797 CA GLN A 54 3.040 -9.111 -0.896 1.00 0.00 C ATOM 798 C GLN A 54 2.016 -10.047 -0.251 1.00 0.00 C ATOM 799 O GLN A 54 2.166 -11.267 -0.302 1.00 0.00 O ATOM 800 CB GLN A 54 3.539 -8.069 0.106 1.00 0.00 C ATOM 801 CG GLN A 54 5.005 -7.717 -0.152 1.00 0.00 C ATOM 802 CD GLN A 54 5.936 -8.603 0.678 1.00 0.00 C ATOM 803 OE1 GLN A 54 5.593 -9.703 1.081 1.00 0.00 O ATOM 804 NE2 GLN A 54 7.130 -8.066 0.911 1.00 0.00 N ATOM 0 H GLN A 54 2.531 -7.455 -2.075 1.00 0.00 H new ATOM 0 HA GLN A 54 3.899 -9.705 -1.209 1.00 0.00 H new ATOM 0 HB2 GLN A 54 2.928 -7.169 0.035 1.00 0.00 H new ATOM 0 HB3 GLN A 54 3.426 -8.452 1.120 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.231 -7.838 -1.211 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.180 -6.669 0.093 1.00 0.00 H new ATOM 0 HE21 GLN A 54 7.353 -7.141 0.545 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.823 -8.579 1.456 1.00 0.00 H new ATOM 813 N LEU A 55 0.998 -9.440 0.341 1.00 0.00 N ATOM 814 CA LEU A 55 -0.051 -10.204 0.995 1.00 0.00 C ATOM 815 C LEU A 55 -0.623 -11.224 0.010 1.00 0.00 C ATOM 816 O LEU A 55 -0.967 -12.340 0.396 1.00 0.00 O ATOM 817 CB LEU A 55 -1.103 -9.267 1.591 1.00 0.00 C ATOM 818 CG LEU A 55 -0.578 -8.178 2.529 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.672 -7.159 2.854 1.00 0.00 C ATOM 820 CD2 LEU A 55 0.029 -8.790 3.794 1.00 0.00 C ATOM 0 H LEU A 55 0.877 -8.428 0.382 1.00 0.00 H new ATOM 0 HA LEU A 55 0.355 -10.766 1.836 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.638 -8.786 0.772 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.830 -9.869 2.137 1.00 0.00 H new ATOM 0 HG LEU A 55 0.220 -7.641 2.016 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -1.272 -6.396 3.522 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.017 -6.690 1.933 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.507 -7.664 3.339 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.395 -7.995 4.444 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.731 -9.367 4.320 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.857 -9.444 3.521 1.00 0.00 H new ATOM 832 N LEU A 56 -0.707 -10.806 -1.244 1.00 0.00 N ATOM 833 CA LEU A 56 -1.232 -11.669 -2.288 1.00 0.00 C ATOM 834 C LEU A 56 -0.577 -13.048 -2.181 1.00 0.00 C ATOM 835 O LEU A 56 -1.259 -14.048 -1.961 1.00 0.00 O ATOM 836 CB LEU A 56 -1.064 -11.014 -3.661 1.00 0.00 C ATOM 837 CG LEU A 56 -2.313 -10.351 -4.244 1.00 0.00 C ATOM 838 CD1 LEU A 56 -1.955 -9.458 -5.434 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.369 -11.396 -4.610 1.00 0.00 C ATOM 0 H LEU A 56 -0.420 -9.880 -1.561 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.305 -11.813 -2.159 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.278 -10.263 -3.589 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.718 -11.772 -4.363 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.747 -9.709 -3.478 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -2.861 -8.999 -5.830 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.265 -8.679 -5.110 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.484 -10.059 -6.211 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.246 -10.898 -5.022 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.960 -12.082 -5.351 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.654 -11.953 -3.718 1.00 0.00 H new