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= -2.49 X(o=-3,f=-3.5!) USER MOD Set 1.2: A 54 GLN : amide:sc= -0.549 X(o=-3,f=-2.9) USER MOD Single : A 22 MET CE :methyl 169:sc= -3.17 (180deg=-3.59) 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 -134:sc= -0.264 (180deg=-4.09!) USER MOD Single : A 31 ASN : amide:sc= -0.422 K(o=-0.42,f=-3.3!) USER MOD Single : A 32 MET CE :methyl 173:sc= 0 (180deg=-0.0955) USER MOD Single : A 34 TYR OH : rot -74:sc= 0.421 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 101:sc= -0.713 USER MOD ----------------------------------------------------------------- ATOM 304 N ALA A 21 -6.695 2.637 2.884 1.00 0.00 N ATOM 305 CA ALA A 21 -5.867 1.528 2.443 1.00 0.00 C ATOM 306 C ALA A 21 -6.055 0.345 3.395 1.00 0.00 C ATOM 307 O ALA A 21 -6.541 -0.711 2.992 1.00 0.00 O ATOM 308 CB ALA A 21 -4.408 1.982 2.358 1.00 0.00 C ATOM 0 HA ALA A 21 -6.165 1.200 1.447 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.787 1.150 2.027 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.323 2.803 1.646 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.073 2.317 3.340 1.00 0.00 H new ATOM 314 N MET A 22 -5.662 0.562 4.642 1.00 0.00 N ATOM 315 CA MET A 22 -5.781 -0.472 5.655 1.00 0.00 C ATOM 316 C MET A 22 -7.116 -1.210 5.531 1.00 0.00 C ATOM 317 O MET A 22 -7.164 -2.435 5.630 1.00 0.00 O ATOM 318 CB MET A 22 -5.673 0.159 7.045 1.00 0.00 C ATOM 319 CG MET A 22 -4.214 0.444 7.406 1.00 0.00 C ATOM 320 SD MET A 22 -3.874 -0.123 9.064 1.00 0.00 S ATOM 321 CE MET A 22 -3.741 -1.878 8.770 1.00 0.00 C ATOM 0 H MET A 22 -5.261 1.439 4.973 1.00 0.00 H new ATOM 0 HA MET A 22 -4.975 -1.191 5.510 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.246 1.086 7.073 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.111 -0.509 7.787 1.00 0.00 H new ATOM 0 HG2 MET A 22 -3.552 -0.055 6.699 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.014 1.513 7.330 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.340 -2.366 9.658 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.727 -2.285 8.546 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.075 -2.056 7.926 1.00 0.00 H new ATOM 331 N ASP A 23 -8.167 -0.432 5.317 1.00 0.00 N ATOM 332 CA ASP A 23 -9.499 -0.996 5.178 1.00 0.00 C ATOM 333 C ASP A 23 -9.513 -1.979 4.006 1.00 0.00 C ATOM 334 O ASP A 23 -9.993 -3.104 4.140 1.00 0.00 O ATOM 335 CB ASP A 23 -10.532 0.095 4.892 1.00 0.00 C ATOM 336 CG ASP A 23 -11.757 0.083 5.808 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.115 -1.025 6.262 1.00 0.00 O ATOM 338 OD2 ASP A 23 -12.308 1.182 6.034 1.00 0.00 O ATOM 0 H ASP A 23 -8.123 0.584 5.236 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.752 -1.496 6.113 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.045 1.066 4.975 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.868 -0.006 3.860 1.00 0.00 H new ATOM 343 N ASP A 24 -8.979 -1.520 2.884 1.00 0.00 N ATOM 344 CA ASP A 24 -8.924 -2.345 1.689 1.00 0.00 C ATOM 345 C ASP A 24 -8.272 -3.686 2.031 1.00 0.00 C ATOM 346 O ASP A 24 -8.814 -4.743 1.711 1.00 0.00 O ATOM 347 CB ASP A 24 -8.087 -1.677 0.597 1.00 0.00 C ATOM 348 CG ASP A 24 -8.833 -1.399 -0.710 1.00 0.00 C ATOM 349 OD1 ASP A 24 -8.837 -2.310 -1.566 1.00 0.00 O ATOM 350 OD2 ASP A 24 -9.382 -0.282 -0.824 1.00 0.00 O ATOM 0 H ASP A 24 -8.580 -0.587 2.777 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.943 -2.484 1.328 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.698 -0.735 0.983 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.228 -2.311 0.380 1.00 0.00 H new ATOM 355 N PHE A 25 -7.117 -3.600 2.675 1.00 0.00 N ATOM 356 CA PHE A 25 -6.386 -4.793 3.064 1.00 0.00 C ATOM 357 C PHE A 25 -7.207 -5.650 4.029 1.00 0.00 C ATOM 358 O PHE A 25 -7.188 -6.877 3.945 1.00 0.00 O ATOM 359 CB PHE A 25 -5.112 -4.327 3.772 1.00 0.00 C ATOM 360 CG PHE A 25 -4.077 -3.695 2.839 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.735 -4.319 1.680 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.500 -2.508 3.168 1.00 0.00 C ATOM 363 CE1 PHE A 25 -2.775 -3.733 0.814 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.540 -1.922 2.302 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.197 -2.546 1.143 1.00 0.00 C ATOM 0 H PHE A 25 -6.670 -2.722 2.937 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.165 -5.396 2.184 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.381 -3.604 4.543 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.658 -5.179 4.278 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.194 -5.261 1.418 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.772 -2.012 4.088 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.503 -4.229 -0.106 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.081 -0.980 2.564 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.467 -2.100 0.485 1.00 0.00 H new ATOM 375 N LYS A 26 -7.909 -4.970 4.924 1.00 0.00 N ATOM 376 CA LYS A 26 -8.735 -5.653 5.904 1.00 0.00 C ATOM 377 C LYS A 26 -9.779 -6.505 5.179 1.00 0.00 C ATOM 378 O LYS A 26 -10.042 -7.640 5.573 1.00 0.00 O ATOM 379 CB LYS A 26 -9.336 -4.650 6.890 1.00 0.00 C ATOM 380 CG LYS A 26 -8.383 -4.392 8.059 1.00 0.00 C ATOM 381 CD LYS A 26 -8.078 -5.688 8.814 1.00 0.00 C ATOM 382 CE LYS A 26 -7.860 -5.416 10.304 1.00 0.00 C ATOM 383 NZ LYS A 26 -8.838 -6.171 11.118 1.00 0.00 N ATOM 0 H LYS A 26 -7.922 -3.952 4.991 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.131 -6.332 6.505 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.549 -3.713 6.376 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.286 -5.030 7.267 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.455 -3.956 7.687 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.826 -3.666 8.740 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.902 -6.390 8.686 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.189 -6.158 8.393 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.846 -5.700 10.587 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.959 -4.349 10.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.676 -5.975 12.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.803 -5.880 10.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.724 -7.189 10.941 1.00 0.00 H new ATOM 397 N THR A 27 -10.347 -5.924 4.133 1.00 0.00 N ATOM 398 CA THR A 27 -11.357 -6.615 3.350 1.00 0.00 C ATOM 399 C THR A 27 -10.700 -7.608 2.389 1.00 0.00 C ATOM 400 O THR A 27 -11.234 -8.689 2.146 1.00 0.00 O ATOM 401 CB THR A 27 -12.211 -5.560 2.643 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.429 -5.546 3.383 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.635 -5.995 1.238 1.00 0.00 C ATOM 0 H THR A 27 -10.127 -4.982 3.809 1.00 0.00 H new ATOM 0 HA THR A 27 -12.011 -7.211 3.986 1.00 0.00 H new ATOM 0 HB THR A 27 -11.654 -4.625 2.582 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.041 -4.887 2.993 1.00 0.00 H new ATOM 0 HG21 THR A 27 -13.239 -5.211 0.781 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.749 -6.172 0.629 1.00 0.00 H new ATOM 0 HG23 THR A 27 -13.220 -6.912 1.302 1.00 0.00 H new ATOM 411 N MET A 28 -9.550 -7.206 1.868 1.00 0.00 N ATOM 412 CA MET A 28 -8.814 -8.047 0.939 1.00 0.00 C ATOM 413 C MET A 28 -8.339 -9.331 1.621 1.00 0.00 C ATOM 414 O MET A 28 -8.525 -10.425 1.090 1.00 0.00 O ATOM 415 CB MET A 28 -7.606 -7.277 0.401 1.00 0.00 C ATOM 416 CG MET A 28 -8.049 -6.072 -0.430 1.00 0.00 C ATOM 417 SD MET A 28 -7.771 -6.391 -2.164 1.00 0.00 S ATOM 418 CE MET A 28 -5.993 -6.544 -2.170 1.00 0.00 C ATOM 0 H MET A 28 -9.110 -6.309 2.072 1.00 0.00 H new ATOM 0 HA MET A 28 -9.478 -8.318 0.118 1.00 0.00 H new ATOM 0 HB2 MET A 28 -6.985 -6.942 1.232 1.00 0.00 H new ATOM 0 HB3 MET A 28 -6.992 -7.938 -0.210 1.00 0.00 H new ATOM 0 HG2 MET A 28 -9.105 -5.867 -0.254 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.496 -5.184 -0.122 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.581 -5.968 -2.998 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.592 -6.165 -1.230 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.718 -7.593 -2.285 1.00 0.00 H new ATOM 428 N PHE A 29 -7.735 -9.156 2.788 1.00 0.00 N ATOM 429 CA PHE A 29 -7.232 -10.288 3.547 1.00 0.00 C ATOM 430 C PHE A 29 -7.656 -10.195 5.015 1.00 0.00 C ATOM 431 O PHE A 29 -7.059 -9.451 5.791 1.00 0.00 O ATOM 432 CB PHE A 29 -5.705 -10.238 3.466 1.00 0.00 C ATOM 433 CG PHE A 29 -5.160 -10.151 2.039 1.00 0.00 C ATOM 434 CD1 PHE A 29 -5.110 -8.951 1.402 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.726 -11.275 1.408 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.604 -8.871 0.077 1.00 0.00 C ATOM 437 CE2 PHE A 29 -4.221 -11.195 0.083 1.00 0.00 C ATOM 438 CZ PHE A 29 -4.171 -9.995 -0.554 1.00 0.00 C ATOM 0 H PHE A 29 -7.583 -8.247 3.226 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.631 -11.217 3.139 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.349 -9.378 4.033 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.297 -11.127 3.946 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.455 -8.059 1.903 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.765 -12.228 1.914 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.563 -7.918 -0.429 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.877 -12.087 -0.419 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.787 -9.934 -1.562 1.00 0.00 H new ATOM 448 N PRO A 30 -8.711 -10.981 5.359 1.00 0.00 N ATOM 449 CA PRO A 30 -9.222 -10.995 6.719 1.00 0.00 C ATOM 450 C PRO A 30 -8.292 -11.778 7.646 1.00 0.00 C ATOM 451 O PRO A 30 -8.091 -11.396 8.798 1.00 0.00 O ATOM 452 CB PRO A 30 -10.609 -11.608 6.612 1.00 0.00 C ATOM 453 CG PRO A 30 -10.640 -12.339 5.279 1.00 0.00 C ATOM 454 CD PRO A 30 -9.443 -11.874 4.465 1.00 0.00 C ATOM 0 HA PRO A 30 -9.274 -9.999 7.159 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.798 -12.294 7.438 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.380 -10.839 6.654 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.601 -13.417 5.434 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.568 -12.127 4.749 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -8.825 -12.716 4.153 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.757 -11.357 3.559 1.00 0.00 H new ATOM 462 N ASN A 31 -7.748 -12.861 7.110 1.00 0.00 N ATOM 463 CA ASN A 31 -6.843 -13.702 7.875 1.00 0.00 C ATOM 464 C ASN A 31 -5.647 -12.867 8.339 1.00 0.00 C ATOM 465 O ASN A 31 -5.061 -13.144 9.384 1.00 0.00 O ATOM 466 CB ASN A 31 -6.312 -14.857 7.024 1.00 0.00 C ATOM 467 CG ASN A 31 -6.803 -16.203 7.559 1.00 0.00 C ATOM 468 OD1 ASN A 31 -7.550 -16.283 8.520 1.00 0.00 O ATOM 469 ND2 ASN A 31 -6.344 -17.253 6.884 1.00 0.00 N ATOM 0 H ASN A 31 -7.917 -13.175 6.154 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.394 -14.105 8.725 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.637 -14.732 5.991 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.222 -14.839 7.020 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -6.615 -18.196 7.162 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.721 -17.115 6.088 1.00 0.00 H new ATOM 476 N MET A 32 -5.322 -11.862 7.538 1.00 0.00 N ATOM 477 CA MET A 32 -4.207 -10.986 7.853 1.00 0.00 C ATOM 478 C MET A 32 -4.437 -10.262 9.182 1.00 0.00 C ATOM 479 O MET A 32 -5.554 -10.241 9.696 1.00 0.00 O ATOM 480 CB MET A 32 -4.035 -9.956 6.735 1.00 0.00 C ATOM 481 CG MET A 32 -2.836 -10.304 5.850 1.00 0.00 C ATOM 482 SD MET A 32 -2.994 -11.973 5.237 1.00 0.00 S ATOM 483 CE MET A 32 -1.423 -12.149 4.408 1.00 0.00 C ATOM 0 H MET A 32 -5.811 -11.636 6.672 1.00 0.00 H new ATOM 0 HA MET A 32 -3.306 -11.593 7.942 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.940 -9.917 6.129 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.898 -8.965 7.167 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.775 -9.606 5.015 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.912 -10.203 6.419 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.302 -13.179 4.073 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.389 -11.481 3.547 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.618 -11.895 5.097 1.00 0.00 H new ATOM 493 N ASP A 33 -3.361 -9.688 9.700 1.00 0.00 N ATOM 494 CA ASP A 33 -3.431 -8.966 10.959 1.00 0.00 C ATOM 495 C ASP A 33 -3.062 -7.500 10.722 1.00 0.00 C ATOM 496 O ASP A 33 -2.117 -7.204 9.993 1.00 0.00 O ATOM 497 CB ASP A 33 -2.448 -9.542 11.980 1.00 0.00 C ATOM 498 CG ASP A 33 -3.077 -9.997 13.298 1.00 0.00 C ATOM 499 OD1 ASP A 33 -4.206 -9.538 13.577 1.00 0.00 O ATOM 500 OD2 ASP A 33 -2.415 -10.793 13.998 1.00 0.00 O ATOM 0 H ASP A 33 -2.436 -9.708 9.271 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.446 -9.058 11.345 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.934 -10.390 11.528 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.690 -8.789 12.197 1.00 0.00 H new ATOM 505 N TYR A 34 -3.828 -6.621 11.353 1.00 0.00 N ATOM 506 CA TYR A 34 -3.593 -5.194 11.220 1.00 0.00 C ATOM 507 C TYR A 34 -2.104 -4.868 11.354 1.00 0.00 C ATOM 508 O TYR A 34 -1.620 -3.906 10.759 1.00 0.00 O ATOM 509 CB TYR A 34 -4.354 -4.532 12.371 1.00 0.00 C ATOM 510 CG TYR A 34 -4.653 -3.049 12.148 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.634 -2.670 11.255 1.00 0.00 C ATOM 512 CD2 TYR A 34 -3.942 -2.090 12.840 1.00 0.00 C ATOM 513 CE1 TYR A 34 -5.916 -1.273 11.045 1.00 0.00 C ATOM 514 CE2 TYR A 34 -4.224 -0.693 12.631 1.00 0.00 C ATOM 515 CZ TYR A 34 -5.197 -0.354 11.743 1.00 0.00 C ATOM 516 OH TYR A 34 -5.463 0.965 11.545 1.00 0.00 O ATOM 0 H TYR A 34 -4.611 -6.870 11.957 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.922 -4.840 10.243 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.294 -5.062 12.524 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.773 -4.641 13.287 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -6.190 -3.421 10.713 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.174 -2.387 13.539 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.681 -0.963 10.349 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.676 0.068 13.167 1.00 0.00 H new ATOM 0 HH TYR A 34 -5.108 1.243 10.675 1.00 0.00 H new ATOM 526 N ASP A 35 -1.420 -5.687 12.139 1.00 0.00 N ATOM 527 CA ASP A 35 0.004 -5.498 12.359 1.00 0.00 C ATOM 528 C ASP A 35 0.775 -5.994 11.134 1.00 0.00 C ATOM 529 O ASP A 35 1.742 -5.364 10.708 1.00 0.00 O ATOM 530 CB ASP A 35 0.484 -6.294 13.574 1.00 0.00 C ATOM 531 CG ASP A 35 0.822 -5.452 14.806 1.00 0.00 C ATOM 532 OD1 ASP A 35 1.726 -4.598 14.679 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.169 -5.682 15.846 1.00 0.00 O ATOM 0 H ASP A 35 -1.825 -6.483 12.631 1.00 0.00 H new ATOM 0 HA ASP A 35 0.181 -4.436 12.531 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.288 -7.014 13.845 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.368 -6.865 13.289 1.00 0.00 H new ATOM 538 N ILE A 36 0.317 -7.117 10.601 1.00 0.00 N ATOM 539 CA ILE A 36 0.951 -7.704 9.433 1.00 0.00 C ATOM 540 C ILE A 36 0.733 -6.790 8.226 1.00 0.00 C ATOM 541 O ILE A 36 1.689 -6.407 7.552 1.00 0.00 O ATOM 542 CB ILE A 36 0.457 -9.136 9.218 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.683 -9.988 10.468 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.100 -9.757 7.976 1.00 0.00 C ATOM 545 CD1 ILE A 36 2.022 -9.649 11.127 1.00 0.00 C ATOM 0 H ILE A 36 -0.486 -7.636 10.957 1.00 0.00 H new ATOM 0 HA ILE A 36 2.028 -7.782 9.583 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.618 -9.104 9.042 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.128 -9.822 11.177 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.662 -11.045 10.201 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.732 -10.775 7.846 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.844 -9.164 7.098 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.183 -9.776 8.098 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.158 -10.269 12.013 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.832 -9.839 10.423 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.030 -8.598 11.414 1.00 0.00 H new ATOM 557 N ILE A 37 -0.530 -6.467 7.988 1.00 0.00 N ATOM 558 CA ILE A 37 -0.885 -5.605 6.874 1.00 0.00 C ATOM 559 C ILE A 37 0.063 -4.405 6.841 1.00 0.00 C ATOM 560 O ILE A 37 0.787 -4.208 5.866 1.00 0.00 O ATOM 561 CB ILE A 37 -2.364 -5.220 6.945 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.259 -6.412 6.600 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.658 -4.007 6.060 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.482 -6.463 7.518 1.00 0.00 C ATOM 0 H ILE A 37 -1.320 -6.787 8.548 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.763 -6.134 5.929 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.593 -4.933 7.971 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.582 -6.340 5.561 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.691 -7.337 6.694 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.716 -3.754 6.129 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.060 -3.159 6.394 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.408 -4.242 5.026 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.101 -7.319 7.252 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.156 -6.559 8.554 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.061 -5.547 7.404 1.00 0.00 H new ATOM 576 N GLU A 38 0.027 -3.633 7.917 1.00 0.00 N ATOM 577 CA GLU A 38 0.873 -2.457 8.024 1.00 0.00 C ATOM 578 C GLU A 38 2.344 -2.844 7.853 1.00 0.00 C ATOM 579 O GLU A 38 3.082 -2.184 7.124 1.00 0.00 O ATOM 580 CB GLU A 38 0.647 -1.737 9.355 1.00 0.00 C ATOM 581 CG GLU A 38 -0.729 -1.068 9.389 1.00 0.00 C ATOM 582 CD GLU A 38 -0.654 0.307 10.055 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.338 1.017 9.781 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.589 0.617 10.824 1.00 0.00 O ATOM 0 H GLU A 38 -0.575 -3.799 8.723 1.00 0.00 H new ATOM 0 HA GLU A 38 0.603 -1.766 7.225 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.730 -2.449 10.176 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.424 -0.987 9.504 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.112 -0.964 8.374 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.432 -1.701 9.931 1.00 0.00 H new ATOM 591 N CYS A 39 2.724 -3.913 8.538 1.00 0.00 N ATOM 592 CA CYS A 39 4.093 -4.396 8.472 1.00 0.00 C ATOM 593 C CYS A 39 4.558 -4.322 7.016 1.00 0.00 C ATOM 594 O CYS A 39 5.631 -3.794 6.729 1.00 0.00 O ATOM 595 CB CYS A 39 4.222 -5.810 9.041 1.00 0.00 C ATOM 596 SG CYS A 39 5.189 -5.773 10.595 1.00 0.00 S ATOM 0 H CYS A 39 2.108 -4.458 9.141 1.00 0.00 H new ATOM 0 HA CYS A 39 4.734 -3.767 9.090 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.233 -6.227 9.228 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.710 -6.460 8.315 1.00 0.00 H new ATOM 0 HG CYS A 39 5.291 -6.978 11.071 1.00 0.00 H new ATOM 602 N VAL A 40 3.727 -4.860 6.135 1.00 0.00 N ATOM 603 CA VAL A 40 4.040 -4.862 4.716 1.00 0.00 C ATOM 604 C VAL A 40 4.137 -3.418 4.217 1.00 0.00 C ATOM 605 O VAL A 40 5.105 -3.051 3.553 1.00 0.00 O ATOM 606 CB VAL A 40 3.004 -5.689 3.953 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.453 -5.935 2.511 1.00 0.00 C ATOM 608 CG2 VAL A 40 2.720 -7.010 4.671 1.00 0.00 C ATOM 0 H VAL A 40 2.838 -5.297 6.376 1.00 0.00 H new ATOM 0 HA VAL A 40 5.007 -5.333 4.539 1.00 0.00 H new ATOM 0 HB VAL A 40 2.076 -5.118 3.923 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.699 -6.525 1.991 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.581 -4.980 2.002 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.400 -6.476 2.512 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.980 -7.579 4.108 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.641 -7.588 4.747 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.336 -6.806 5.671 1.00 0.00 H new ATOM 618 N LEU A 41 3.121 -2.639 4.557 1.00 0.00 N ATOM 619 CA LEU A 41 3.080 -1.244 4.153 1.00 0.00 C ATOM 620 C LEU A 41 4.443 -0.601 4.415 1.00 0.00 C ATOM 621 O LEU A 41 5.021 0.022 3.526 1.00 0.00 O ATOM 622 CB LEU A 41 1.917 -0.522 4.836 1.00 0.00 C ATOM 623 CG LEU A 41 0.529 -0.779 4.248 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.554 -0.073 5.067 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.478 -0.385 2.770 1.00 0.00 C ATOM 0 H LEU A 41 2.320 -2.947 5.108 1.00 0.00 H new ATOM 0 HA LEU A 41 2.890 -1.163 3.083 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.903 -0.811 5.887 1.00 0.00 H new ATOM 0 HB3 LEU A 41 2.111 0.550 4.802 1.00 0.00 H new ATOM 0 HG LEU A 41 0.328 -1.849 4.304 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.531 -0.272 4.627 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.535 -0.444 6.092 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.368 1.001 5.067 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.520 -0.578 2.376 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.710 0.675 2.668 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.208 -0.971 2.212 1.00 0.00 H new ATOM 637 N ARG A 42 4.917 -0.774 5.640 1.00 0.00 N ATOM 638 CA ARG A 42 6.202 -0.219 6.031 1.00 0.00 C ATOM 639 C ARG A 42 7.341 -1.019 5.397 1.00 0.00 C ATOM 640 O ARG A 42 8.298 -0.442 4.882 1.00 0.00 O ATOM 641 CB ARG A 42 6.366 -0.228 7.552 1.00 0.00 C ATOM 642 CG ARG A 42 5.093 0.264 8.244 1.00 0.00 C ATOM 643 CD ARG A 42 5.429 1.187 9.417 1.00 0.00 C ATOM 644 NE ARG A 42 4.187 1.588 10.116 1.00 0.00 N ATOM 645 CZ ARG A 42 3.354 2.542 9.679 1.00 0.00 C ATOM 646 NH1 ARG A 42 3.624 3.198 8.542 1.00 0.00 N ATOM 647 NH2 ARG A 42 2.251 2.840 10.379 1.00 0.00 N ATOM 0 H ARG A 42 4.434 -1.291 6.375 1.00 0.00 H new ATOM 0 HA ARG A 42 6.239 0.812 5.679 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.601 -1.237 7.890 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.206 0.406 7.834 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.467 0.795 7.527 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.516 -0.589 8.601 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.099 0.679 10.111 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.955 2.071 9.056 1.00 0.00 H new ATOM 0 HE ARG A 42 3.951 1.108 10.984 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.464 2.971 8.009 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.990 3.924 8.209 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.046 2.341 11.244 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.617 3.566 10.047 1.00 0.00 H new ATOM 661 N ALA A 43 7.201 -2.335 5.454 1.00 0.00 N ATOM 662 CA ALA A 43 8.207 -3.220 4.892 1.00 0.00 C ATOM 663 C ALA A 43 8.417 -2.874 3.417 1.00 0.00 C ATOM 664 O ALA A 43 9.492 -3.112 2.867 1.00 0.00 O ATOM 665 CB ALA A 43 7.778 -4.675 5.095 1.00 0.00 C ATOM 0 H ALA A 43 6.406 -2.810 5.881 1.00 0.00 H new ATOM 0 HA ALA A 43 9.162 -3.088 5.401 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.533 -5.339 4.673 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.671 -4.877 6.161 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.824 -4.846 4.596 1.00 0.00 H new ATOM 671 N ASN A 44 7.374 -2.318 2.818 1.00 0.00 N ATOM 672 CA ASN A 44 7.431 -1.938 1.417 1.00 0.00 C ATOM 673 C ASN A 44 7.675 -0.431 1.312 1.00 0.00 C ATOM 674 O ASN A 44 8.113 0.060 0.273 1.00 0.00 O ATOM 675 CB ASN A 44 6.114 -2.254 0.706 1.00 0.00 C ATOM 676 CG ASN A 44 5.942 -3.763 0.516 1.00 0.00 C ATOM 677 OD1 ASN A 44 5.833 -4.267 -0.590 1.00 0.00 O ATOM 678 ND2 ASN A 44 5.925 -4.453 1.652 1.00 0.00 N ATOM 0 H ASN A 44 6.485 -2.122 3.277 1.00 0.00 H new ATOM 0 HA ASN A 44 8.238 -2.501 0.948 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.280 -1.859 1.286 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.092 -1.757 -0.264 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.816 -5.467 1.631 1.00 0.00 H new ATOM 0 HD22 ASN A 44 6.021 -3.969 2.544 1.00 0.00 H new ATOM 685 N SER A 45 7.379 0.261 2.402 1.00 0.00 N ATOM 686 CA SER A 45 7.561 1.702 2.446 1.00 0.00 C ATOM 687 C SER A 45 6.445 2.394 1.659 1.00 0.00 C ATOM 688 O SER A 45 6.630 2.748 0.496 1.00 0.00 O ATOM 689 CB SER A 45 8.929 2.102 1.890 1.00 0.00 C ATOM 690 OG SER A 45 9.711 2.804 2.853 1.00 0.00 O ATOM 0 H SER A 45 7.014 -0.149 3.262 1.00 0.00 H new ATOM 0 HA SER A 45 7.515 2.021 3.487 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.465 1.209 1.569 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.793 2.727 1.008 1.00 0.00 H new ATOM 0 HG SER A 45 10.577 3.041 2.461 1.00 0.00 H new ATOM 696 N GLY A 46 5.313 2.566 2.326 1.00 0.00 N ATOM 697 CA GLY A 46 4.169 3.209 1.703 1.00 0.00 C ATOM 698 C GLY A 46 4.046 2.805 0.233 1.00 0.00 C ATOM 699 O GLY A 46 4.523 3.515 -0.651 1.00 0.00 O ATOM 0 H GLY A 46 5.164 2.271 3.291 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.259 2.935 2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.270 4.292 1.779 1.00 0.00 H new ATOM 703 N ALA A 47 3.403 1.667 0.016 1.00 0.00 N ATOM 704 CA ALA A 47 3.211 1.160 -1.332 1.00 0.00 C ATOM 705 C ALA A 47 2.127 0.082 -1.318 1.00 0.00 C ATOM 706 O ALA A 47 2.414 -1.090 -1.077 1.00 0.00 O ATOM 707 CB ALA A 47 4.543 0.641 -1.877 1.00 0.00 C ATOM 0 H ALA A 47 3.008 1.081 0.752 1.00 0.00 H new ATOM 0 HA ALA A 47 2.875 1.956 -1.997 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.399 0.261 -2.888 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.270 1.453 -1.895 1.00 0.00 H new ATOM 0 HB3 ALA A 47 4.910 -0.161 -1.237 1.00 0.00 H new ATOM 713 N VAL A 48 0.902 0.515 -1.578 1.00 0.00 N ATOM 714 CA VAL A 48 -0.227 -0.399 -1.598 1.00 0.00 C ATOM 715 C VAL A 48 -0.045 -1.403 -2.738 1.00 0.00 C ATOM 716 O VAL A 48 -0.008 -2.610 -2.506 1.00 0.00 O ATOM 717 CB VAL A 48 -1.536 0.388 -1.697 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.742 -0.553 -1.704 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.646 1.413 -0.567 1.00 0.00 C ATOM 0 H VAL A 48 0.667 1.487 -1.777 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.275 -0.967 -0.669 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.530 0.931 -2.642 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.659 0.032 -1.775 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.673 -1.226 -2.559 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.754 -1.136 -0.783 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.585 1.958 -0.661 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.619 0.899 0.394 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.812 2.113 -0.628 1.00 0.00 H new ATOM 729 N ASP A 49 0.064 -0.866 -3.944 1.00 0.00 N ATOM 730 CA ASP A 49 0.241 -1.700 -5.121 1.00 0.00 C ATOM 731 C ASP A 49 1.207 -2.840 -4.792 1.00 0.00 C ATOM 732 O ASP A 49 1.010 -3.972 -5.231 1.00 0.00 O ATOM 733 CB ASP A 49 0.834 -0.897 -6.281 1.00 0.00 C ATOM 734 CG ASP A 49 2.160 -0.199 -5.972 1.00 0.00 C ATOM 735 OD1 ASP A 49 2.177 0.578 -4.993 1.00 0.00 O ATOM 736 OD2 ASP A 49 3.125 -0.458 -6.723 1.00 0.00 O ATOM 0 H ASP A 49 0.033 0.136 -4.132 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.736 -2.085 -5.412 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.982 -1.566 -7.129 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.108 -0.145 -6.591 1.00 0.00 H new ATOM 741 N ALA A 50 2.231 -2.501 -4.022 1.00 0.00 N ATOM 742 CA ALA A 50 3.228 -3.482 -3.630 1.00 0.00 C ATOM 743 C ALA A 50 2.703 -4.290 -2.441 1.00 0.00 C ATOM 744 O ALA A 50 2.622 -5.515 -2.505 1.00 0.00 O ATOM 745 CB ALA A 50 4.547 -2.773 -3.315 1.00 0.00 C ATOM 0 H ALA A 50 2.391 -1.561 -3.660 1.00 0.00 H new ATOM 0 HA ALA A 50 3.419 -4.180 -4.445 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.295 -3.510 -3.021 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.893 -2.238 -4.200 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.394 -2.066 -2.500 1.00 0.00 H new ATOM 751 N THR A 51 2.359 -3.570 -1.383 1.00 0.00 N ATOM 752 CA THR A 51 1.843 -4.204 -0.182 1.00 0.00 C ATOM 753 C THR A 51 0.808 -5.270 -0.544 1.00 0.00 C ATOM 754 O THR A 51 0.601 -6.221 0.209 1.00 0.00 O ATOM 755 CB THR A 51 1.293 -3.107 0.732 1.00 0.00 C ATOM 756 OG1 THR A 51 2.423 -2.283 1.006 1.00 0.00 O ATOM 757 CG2 THR A 51 0.880 -3.642 2.105 1.00 0.00 C ATOM 0 H THR A 51 2.428 -2.554 -1.333 1.00 0.00 H new ATOM 0 HA THR A 51 2.630 -4.731 0.357 1.00 0.00 H new ATOM 0 HB THR A 51 0.436 -2.633 0.254 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.392 -1.485 0.438 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.497 -2.823 2.714 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.104 -4.397 1.983 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.745 -4.087 2.597 1.00 0.00 H new ATOM 765 N ILE A 52 0.184 -5.076 -1.696 1.00 0.00 N ATOM 766 CA ILE A 52 -0.825 -6.009 -2.167 1.00 0.00 C ATOM 767 C ILE A 52 -0.144 -7.298 -2.632 1.00 0.00 C ATOM 768 O ILE A 52 -0.332 -8.355 -2.030 1.00 0.00 O ATOM 769 CB ILE A 52 -1.701 -5.356 -3.239 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.607 -4.285 -2.628 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.497 -6.408 -4.013 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.315 -3.479 -3.719 1.00 0.00 C ATOM 0 H ILE A 52 0.358 -4.286 -2.317 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.501 -6.279 -1.356 1.00 0.00 H new ATOM 0 HB ILE A 52 -1.049 -4.856 -3.955 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.347 -4.756 -1.980 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.015 -3.616 -2.003 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.111 -5.917 -4.768 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.809 -7.100 -4.498 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -3.139 -6.958 -3.325 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -3.953 -2.725 -3.258 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.573 -2.990 -4.350 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.925 -4.147 -4.327 1.00 0.00 H new ATOM 784 N ASP A 53 0.632 -7.169 -3.697 1.00 0.00 N ATOM 785 CA ASP A 53 1.342 -8.311 -4.249 1.00 0.00 C ATOM 786 C ASP A 53 1.888 -9.168 -3.105 1.00 0.00 C ATOM 787 O ASP A 53 1.875 -10.395 -3.184 1.00 0.00 O ATOM 788 CB ASP A 53 2.524 -7.861 -5.109 1.00 0.00 C ATOM 789 CG ASP A 53 2.923 -8.834 -6.221 1.00 0.00 C ATOM 790 OD1 ASP A 53 2.396 -9.967 -6.199 1.00 0.00 O ATOM 791 OD2 ASP A 53 3.745 -8.422 -7.068 1.00 0.00 O ATOM 0 H ASP A 53 0.785 -6.291 -4.193 1.00 0.00 H new ATOM 0 HA ASP A 53 0.643 -8.877 -4.865 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.281 -6.899 -5.559 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.385 -7.701 -4.461 1.00 0.00 H new ATOM 796 N GLN A 54 2.354 -8.487 -2.069 1.00 0.00 N ATOM 797 CA GLN A 54 2.904 -9.171 -0.911 1.00 0.00 C ATOM 798 C GLN A 54 1.846 -10.077 -0.278 1.00 0.00 C ATOM 799 O GLN A 54 1.954 -11.301 -0.341 1.00 0.00 O ATOM 800 CB GLN A 54 3.448 -8.169 0.110 1.00 0.00 C ATOM 801 CG GLN A 54 4.976 -8.114 0.062 1.00 0.00 C ATOM 802 CD GLN A 54 5.482 -8.153 -1.381 1.00 0.00 C ATOM 803 OE1 GLN A 54 5.359 -7.201 -2.135 1.00 0.00 O ATOM 804 NE2 GLN A 54 6.054 -9.304 -1.723 1.00 0.00 N ATOM 0 H GLN A 54 2.362 -7.469 -2.007 1.00 0.00 H new ATOM 0 HA GLN A 54 3.736 -9.792 -1.242 1.00 0.00 H new ATOM 0 HB2 GLN A 54 3.038 -7.179 -0.092 1.00 0.00 H new ATOM 0 HB3 GLN A 54 3.122 -8.451 1.111 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.326 -7.204 0.549 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.391 -8.954 0.619 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.124 -10.061 -1.043 1.00 0.00 H new ATOM 0 HE22 GLN A 54 6.422 -9.430 -2.666 1.00 0.00 H new ATOM 813 N LEU A 55 0.847 -9.442 0.317 1.00 0.00 N ATOM 814 CA LEU A 55 -0.230 -10.176 0.960 1.00 0.00 C ATOM 815 C LEU A 55 -0.744 -11.257 0.007 1.00 0.00 C ATOM 816 O LEU A 55 -1.059 -12.367 0.434 1.00 0.00 O ATOM 817 CB LEU A 55 -1.317 -9.216 1.446 1.00 0.00 C ATOM 818 CG LEU A 55 -0.856 -8.102 2.388 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.975 -7.085 2.623 1.00 0.00 C ATOM 820 CD2 LEU A 55 -0.323 -8.680 3.701 1.00 0.00 C ATOM 0 H LEU A 55 0.761 -8.427 0.367 1.00 0.00 H new ATOM 0 HA LEU A 55 0.135 -10.685 1.852 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.785 -8.757 0.575 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -2.087 -9.797 1.953 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.032 -7.571 1.911 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -1.621 -6.304 3.296 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.268 -6.640 1.672 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.834 -7.586 3.069 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -0.002 -7.867 4.353 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -1.110 -9.251 4.194 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.524 -9.334 3.493 1.00 0.00 H new ATOM 832 N LEU A 56 -0.814 -10.895 -1.265 1.00 0.00 N ATOM 833 CA LEU A 56 -1.286 -11.820 -2.282 1.00 0.00 C ATOM 834 C LEU A 56 -0.542 -13.150 -2.139 1.00 0.00 C ATOM 835 O LEU A 56 -1.143 -14.167 -1.796 1.00 0.00 O ATOM 836 CB LEU A 56 -1.165 -11.194 -3.673 1.00 0.00 C ATOM 837 CG LEU A 56 -2.322 -10.291 -4.105 1.00 0.00 C ATOM 838 CD1 LEU A 56 -1.849 -9.235 -5.106 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.488 -11.118 -4.652 1.00 0.00 C ATOM 0 H LEU A 56 -0.552 -9.974 -1.615 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.347 -12.030 -2.144 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.244 -10.613 -3.709 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.064 -11.997 -4.403 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.688 -9.760 -3.226 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -2.691 -8.606 -5.397 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.077 -8.618 -4.646 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.442 -9.727 -5.989 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.297 -10.452 -4.952 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -3.153 -11.693 -5.515 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.846 -11.798 -3.879 1.00 0.00 H new