USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 348 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 25 ASN : amide:sc= -2.19 K(o=-2.2,f=-1.1) USER MOD Single : A 29 MET CE :methyl -126:sc= -0.72 (180deg=-1.92!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.32 K(o=-1.3,f=-0.27) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.00194 USER MOD Single : A 49 LYS NZ :NH3+ 138:sc= 1.45 (180deg=1.09) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0217 USER MOD Single : A 59 TYR OH : rot 91:sc= 0.0306 USER MOD Single : A 60 GLN : amide:sc= -0.356 X(o=-0.36,f=-0.85) USER MOD Single : A 62 GLN : amide:sc= -0.461 X(o=-0.46,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.075 -7.266 0.615 1.00 64.03 N ATOM 314 CA LEU A 22 6.142 -5.820 0.781 1.00 24.13 C ATOM 315 C LEU A 22 7.547 -5.399 1.175 1.00 13.11 C ATOM 316 O LEU A 22 8.273 -6.167 1.812 1.00 72.02 O ATOM 317 CB LEU A 22 5.159 -5.349 1.857 1.00 41.23 C ATOM 318 CG LEU A 22 3.681 -5.414 1.481 1.00 0.11 C ATOM 319 CD1 LEU A 22 2.824 -5.049 2.678 1.00 33.43 C ATOM 320 CD2 LEU A 22 3.387 -4.480 0.314 1.00 41.42 C ATOM 0 HA LEU A 22 5.875 -5.362 -0.172 1.00 24.13 H new ATOM 0 HB2 LEU A 22 5.314 -5.951 2.752 1.00 41.23 H new ATOM 0 HB3 LEU A 22 5.403 -4.320 2.119 1.00 41.23 H new ATOM 0 HG LEU A 22 3.442 -6.432 1.175 1.00 0.11 H new ATOM 0 HD11 LEU A 22 1.771 -5.098 2.400 1.00 33.43 H new ATOM 0 HD12 LEU A 22 3.018 -5.749 3.491 1.00 33.43 H new ATOM 0 HD13 LEU A 22 3.066 -4.038 3.004 1.00 33.43 H new ATOM 0 HD21 LEU A 22 2.329 -4.539 0.059 1.00 41.42 H new ATOM 0 HD22 LEU A 22 3.636 -3.457 0.595 1.00 41.42 H new ATOM 0 HD23 LEU A 22 3.985 -4.775 -0.548 1.00 41.42 H new ATOM 332 N PRO A 23 7.968 -4.197 0.770 1.00 21.15 N ATOM 333 CA PRO A 23 9.197 -3.600 1.276 1.00 55.44 C ATOM 334 C PRO A 23 9.021 -3.160 2.725 1.00 61.55 C ATOM 335 O PRO A 23 7.949 -2.692 3.111 1.00 64.23 O ATOM 336 CB PRO A 23 9.421 -2.393 0.361 1.00 15.04 C ATOM 337 CG PRO A 23 8.070 -2.048 -0.165 1.00 41.30 C ATOM 338 CD PRO A 23 7.295 -3.338 -0.225 1.00 72.24 C ATOM 0 HA PRO A 23 10.039 -4.292 1.270 1.00 55.44 H new ATOM 0 HB2 PRO A 23 9.855 -1.558 0.910 1.00 15.04 H new ATOM 0 HB3 PRO A 23 10.109 -2.635 -0.449 1.00 15.04 H new ATOM 0 HG2 PRO A 23 7.573 -1.326 0.484 1.00 41.30 H new ATOM 0 HG3 PRO A 23 8.142 -1.592 -1.152 1.00 41.30 H new ATOM 0 HD2 PRO A 23 6.244 -3.186 0.023 1.00 72.24 H new ATOM 0 HD3 PRO A 23 7.327 -3.779 -1.221 1.00 72.24 H new ATOM 346 N ALA A 24 10.069 -3.291 3.522 1.00 42.54 N ATOM 347 CA ALA A 24 9.989 -2.988 4.948 1.00 14.54 C ATOM 348 C ALA A 24 10.051 -1.486 5.198 1.00 3.41 C ATOM 349 O ALA A 24 10.209 -1.042 6.332 1.00 41.12 O ATOM 350 CB ALA A 24 11.117 -3.683 5.697 1.00 74.04 C ATOM 0 H ALA A 24 10.987 -3.605 3.209 1.00 42.54 H new ATOM 0 HA ALA A 24 9.031 -3.356 5.315 1.00 14.54 H new ATOM 0 HB1 ALA A 24 11.047 -3.449 6.759 1.00 74.04 H new ATOM 0 HB2 ALA A 24 11.037 -4.761 5.556 1.00 74.04 H new ATOM 0 HB3 ALA A 24 12.076 -3.337 5.312 1.00 74.04 H new ATOM 356 N ASN A 25 9.902 -0.710 4.135 1.00 70.20 N ATOM 357 CA ASN A 25 10.084 0.732 4.204 1.00 62.25 C ATOM 358 C ASN A 25 8.815 1.453 3.754 1.00 44.43 C ATOM 359 O ASN A 25 8.873 2.578 3.257 1.00 11.51 O ATOM 360 CB ASN A 25 11.260 1.138 3.310 1.00 44.03 C ATOM 361 CG ASN A 25 12.051 2.311 3.860 1.00 2.41 C ATOM 362 OD1 ASN A 25 12.512 3.168 3.104 1.00 72.21 O ATOM 363 ND2 ASN A 25 12.265 2.329 5.167 1.00 74.25 N ATOM 0 H ASN A 25 9.654 -1.058 3.209 1.00 70.20 H new ATOM 0 HA ASN A 25 10.294 1.015 5.235 1.00 62.25 H new ATOM 0 HB2 ASN A 25 11.926 0.284 3.187 1.00 44.03 H new ATOM 0 HB3 ASN A 25 10.884 1.394 2.320 1.00 44.03 H new ATOM 0 HD21 ASN A 25 12.829 3.071 5.581 1.00 74.25 H new ATOM 0 HD22 ASN A 25 11.866 1.601 5.759 1.00 74.25 H new ATOM 370 N LEU A 26 7.671 0.801 3.952 1.00 30.11 N ATOM 371 CA LEU A 26 6.378 1.326 3.503 1.00 74.21 C ATOM 372 C LEU A 26 6.093 2.710 4.082 1.00 32.33 C ATOM 373 O LEU A 26 5.691 3.624 3.363 1.00 3.04 O ATOM 374 CB LEU A 26 5.249 0.370 3.903 1.00 34.41 C ATOM 375 CG LEU A 26 5.285 -1.006 3.240 1.00 41.22 C ATOM 376 CD1 LEU A 26 4.217 -1.906 3.842 1.00 41.34 C ATOM 377 CD2 LEU A 26 5.088 -0.878 1.737 1.00 65.11 C ATOM 0 H LEU A 26 7.611 -0.101 4.425 1.00 30.11 H new ATOM 0 HA LEU A 26 6.425 1.413 2.417 1.00 74.21 H new ATOM 0 HB2 LEU A 26 5.278 0.234 4.984 1.00 34.41 H new ATOM 0 HB3 LEU A 26 4.296 0.843 3.667 1.00 34.41 H new ATOM 0 HG LEU A 26 6.262 -1.455 3.421 1.00 41.22 H new ATOM 0 HD11 LEU A 26 4.252 -2.884 3.362 1.00 41.34 H new ATOM 0 HD12 LEU A 26 4.397 -2.020 4.911 1.00 41.34 H new ATOM 0 HD13 LEU A 26 3.235 -1.460 3.685 1.00 41.34 H new ATOM 0 HD21 LEU A 26 5.116 -1.868 1.281 1.00 65.11 H new ATOM 0 HD22 LEU A 26 4.123 -0.413 1.535 1.00 65.11 H new ATOM 0 HD23 LEU A 26 5.883 -0.262 1.317 1.00 65.11 H new ATOM 389 N ASP A 27 6.313 2.857 5.382 1.00 4.30 N ATOM 390 CA ASP A 27 6.004 4.103 6.077 1.00 31.44 C ATOM 391 C ASP A 27 6.954 5.221 5.656 1.00 65.41 C ATOM 392 O ASP A 27 6.591 6.398 5.680 1.00 43.34 O ATOM 393 CB ASP A 27 6.065 3.890 7.593 1.00 13.51 C ATOM 394 CG ASP A 27 5.758 5.148 8.380 1.00 75.21 C ATOM 395 OD1 ASP A 27 4.562 5.446 8.594 1.00 63.44 O ATOM 396 OD2 ASP A 27 6.710 5.831 8.806 1.00 41.13 O ATOM 0 H ASP A 27 6.705 2.128 5.979 1.00 4.30 H new ATOM 0 HA ASP A 27 4.993 4.404 5.802 1.00 31.44 H new ATOM 0 HB2 ASP A 27 5.357 3.110 7.874 1.00 13.51 H new ATOM 0 HB3 ASP A 27 7.058 3.531 7.864 1.00 13.51 H new ATOM 401 N ASP A 28 8.159 4.851 5.239 1.00 14.20 N ATOM 402 CA ASP A 28 9.154 5.834 4.821 1.00 0.42 C ATOM 403 C ASP A 28 8.893 6.316 3.404 1.00 73.42 C ATOM 404 O ASP A 28 9.473 7.308 2.958 1.00 44.54 O ATOM 405 CB ASP A 28 10.571 5.274 4.932 1.00 22.23 C ATOM 406 CG ASP A 28 11.148 5.440 6.321 1.00 71.24 C ATOM 407 OD1 ASP A 28 11.628 6.554 6.637 1.00 31.02 O ATOM 408 OD2 ASP A 28 11.127 4.469 7.101 1.00 21.03 O ATOM 0 H ASP A 28 8.471 3.882 5.181 1.00 14.20 H new ATOM 0 HA ASP A 28 9.067 6.685 5.496 1.00 0.42 H new ATOM 0 HB2 ASP A 28 10.563 4.216 4.669 1.00 22.23 H new ATOM 0 HB3 ASP A 28 11.215 5.777 4.211 1.00 22.23 H new ATOM 413 N MET A 29 8.025 5.618 2.690 1.00 12.51 N ATOM 414 CA MET A 29 7.625 6.059 1.369 1.00 63.52 C ATOM 415 C MET A 29 6.451 7.022 1.483 1.00 61.15 C ATOM 416 O MET A 29 5.877 7.188 2.559 1.00 65.12 O ATOM 417 CB MET A 29 7.267 4.878 0.462 1.00 20.44 C ATOM 418 CG MET A 29 8.445 3.962 0.163 1.00 72.13 C ATOM 419 SD MET A 29 8.158 2.887 -1.257 1.00 55.22 S ATOM 420 CE MET A 29 6.699 1.992 -0.732 1.00 32.20 C ATOM 0 H MET A 29 7.588 4.751 3.002 1.00 12.51 H new ATOM 0 HA MET A 29 8.470 6.573 0.912 1.00 63.52 H new ATOM 0 HB2 MET A 29 6.475 4.296 0.933 1.00 20.44 H new ATOM 0 HB3 MET A 29 6.867 5.260 -0.477 1.00 20.44 H new ATOM 0 HG2 MET A 29 9.332 4.568 -0.020 1.00 72.13 H new ATOM 0 HG3 MET A 29 8.653 3.349 1.040 1.00 72.13 H new ATOM 0 HE1 MET A 29 6.885 0.920 -0.801 1.00 32.20 H new ATOM 0 HE2 MET A 29 6.463 2.253 0.300 1.00 32.20 H new ATOM 0 HE3 MET A 29 5.859 2.257 -1.374 1.00 32.20 H new ATOM 430 N LYS A 30 6.105 7.662 0.380 1.00 3.53 N ATOM 431 CA LYS A 30 5.056 8.670 0.386 1.00 24.05 C ATOM 432 C LYS A 30 3.753 8.104 -0.162 1.00 1.43 C ATOM 433 O LYS A 30 3.705 6.959 -0.614 1.00 44.12 O ATOM 434 CB LYS A 30 5.479 9.901 -0.423 1.00 42.42 C ATOM 435 CG LYS A 30 6.517 10.770 0.252 1.00 5.00 C ATOM 436 CD LYS A 30 7.850 10.697 -0.469 1.00 62.51 C ATOM 437 CE LYS A 30 8.627 9.442 -0.108 1.00 54.34 C ATOM 438 NZ LYS A 30 9.967 9.412 -0.746 1.00 45.44 N ATOM 0 H LYS A 30 6.534 7.503 -0.532 1.00 3.53 H new ATOM 0 HA LYS A 30 4.892 8.973 1.420 1.00 24.05 H new ATOM 0 HB2 LYS A 30 5.870 9.571 -1.385 1.00 42.42 H new ATOM 0 HB3 LYS A 30 4.596 10.506 -0.629 1.00 42.42 H new ATOM 0 HG2 LYS A 30 6.170 11.803 0.276 1.00 5.00 H new ATOM 0 HG3 LYS A 30 6.643 10.452 1.287 1.00 5.00 H new ATOM 0 HD2 LYS A 30 7.681 10.721 -1.546 1.00 62.51 H new ATOM 0 HD3 LYS A 30 8.445 11.576 -0.220 1.00 62.51 H new ATOM 0 HE2 LYS A 30 8.740 9.385 0.975 1.00 54.34 H new ATOM 0 HE3 LYS A 30 8.060 8.564 -0.416 1.00 54.34 H new ATOM 0 HZ1 LYS A 30 10.462 8.539 -0.473 1.00 45.44 H new ATOM 0 HZ2 LYS A 30 9.860 9.440 -1.780 1.00 45.44 H new ATOM 0 HZ3 LYS A 30 10.519 10.236 -0.433 1.00 45.44 H new ATOM 452 N VAL A 31 2.708 8.921 -0.122 1.00 41.01 N ATOM 453 CA VAL A 31 1.372 8.501 -0.533 1.00 75.05 C ATOM 454 C VAL A 31 1.348 8.028 -1.987 1.00 72.33 C ATOM 455 O VAL A 31 0.807 6.962 -2.289 1.00 4.11 O ATOM 456 CB VAL A 31 0.344 9.640 -0.342 1.00 75.32 C ATOM 457 CG1 VAL A 31 -1.037 9.220 -0.824 1.00 15.43 C ATOM 458 CG2 VAL A 31 0.288 10.065 1.116 1.00 21.23 C ATOM 0 H VAL A 31 2.761 9.889 0.195 1.00 41.01 H new ATOM 0 HA VAL A 31 1.097 7.663 0.107 1.00 75.05 H new ATOM 0 HB VAL A 31 0.668 10.489 -0.944 1.00 75.32 H new ATOM 0 HG11 VAL A 31 -1.739 10.041 -0.677 1.00 15.43 H new ATOM 0 HG12 VAL A 31 -0.991 8.967 -1.883 1.00 15.43 H new ATOM 0 HG13 VAL A 31 -1.371 8.351 -0.257 1.00 15.43 H new ATOM 0 HG21 VAL A 31 -0.440 10.867 1.233 1.00 21.23 H new ATOM 0 HG22 VAL A 31 -0.006 9.215 1.732 1.00 21.23 H new ATOM 0 HG23 VAL A 31 1.270 10.418 1.430 1.00 21.23 H new ATOM 468 N ALA A 32 1.950 8.806 -2.881 1.00 40.35 N ATOM 469 CA ALA A 32 1.947 8.473 -4.301 1.00 11.15 C ATOM 470 C ALA A 32 2.809 7.247 -4.573 1.00 33.22 C ATOM 471 O ALA A 32 2.511 6.453 -5.466 1.00 12.14 O ATOM 472 CB ALA A 32 2.419 9.654 -5.135 1.00 24.21 C ATOM 0 H ALA A 32 2.444 9.668 -2.649 1.00 40.35 H new ATOM 0 HA ALA A 32 0.922 8.240 -4.589 1.00 11.15 H new ATOM 0 HB1 ALA A 32 2.408 9.382 -6.190 1.00 24.21 H new ATOM 0 HB2 ALA A 32 1.755 10.503 -4.973 1.00 24.21 H new ATOM 0 HB3 ALA A 32 3.433 9.925 -4.841 1.00 24.21 H new ATOM 478 N GLU A 33 3.868 7.089 -3.787 1.00 53.53 N ATOM 479 CA GLU A 33 4.751 5.937 -3.918 1.00 43.54 C ATOM 480 C GLU A 33 3.988 4.661 -3.565 1.00 40.43 C ATOM 481 O GLU A 33 4.063 3.659 -4.274 1.00 4.41 O ATOM 482 CB GLU A 33 5.972 6.078 -3.001 1.00 0.11 C ATOM 483 CG GLU A 33 6.541 7.488 -2.921 1.00 42.41 C ATOM 484 CD GLU A 33 6.923 8.070 -4.267 1.00 73.20 C ATOM 485 OE1 GLU A 33 7.990 7.692 -4.799 1.00 30.41 O ATOM 486 OE2 GLU A 33 6.179 8.931 -4.775 1.00 24.22 O ATOM 0 H GLU A 33 4.136 7.744 -3.053 1.00 53.53 H new ATOM 0 HA GLU A 33 5.098 5.884 -4.950 1.00 43.54 H new ATOM 0 HB2 GLU A 33 5.697 5.753 -1.998 1.00 0.11 H new ATOM 0 HB3 GLU A 33 6.753 5.404 -3.351 1.00 0.11 H new ATOM 0 HG2 GLU A 33 5.806 8.140 -2.449 1.00 42.41 H new ATOM 0 HG3 GLU A 33 7.420 7.479 -2.277 1.00 42.41 H new ATOM 493 N LEU A 34 3.237 4.721 -2.469 1.00 23.21 N ATOM 494 CA LEU A 34 2.419 3.596 -2.028 1.00 45.42 C ATOM 495 C LEU A 34 1.323 3.297 -3.047 1.00 34.34 C ATOM 496 O LEU A 34 0.990 2.137 -3.303 1.00 4.22 O ATOM 497 CB LEU A 34 1.789 3.901 -0.666 1.00 30.55 C ATOM 498 CG LEU A 34 2.772 4.074 0.492 1.00 75.14 C ATOM 499 CD1 LEU A 34 2.039 4.520 1.747 1.00 63.32 C ATOM 500 CD2 LEU A 34 3.522 2.779 0.747 1.00 31.23 C ATOM 0 H LEU A 34 3.178 5.542 -1.867 1.00 23.21 H new ATOM 0 HA LEU A 34 3.062 2.721 -1.937 1.00 45.42 H new ATOM 0 HB2 LEU A 34 1.197 4.812 -0.755 1.00 30.55 H new ATOM 0 HB3 LEU A 34 1.099 3.095 -0.416 1.00 30.55 H new ATOM 0 HG LEU A 34 3.494 4.844 0.222 1.00 75.14 H new ATOM 0 HD11 LEU A 34 2.753 4.639 2.562 1.00 63.32 H new ATOM 0 HD12 LEU A 34 1.541 5.471 1.559 1.00 63.32 H new ATOM 0 HD13 LEU A 34 1.297 3.770 2.021 1.00 63.32 H new ATOM 0 HD21 LEU A 34 4.218 2.918 1.574 1.00 31.23 H new ATOM 0 HD22 LEU A 34 2.812 1.991 0.999 1.00 31.23 H new ATOM 0 HD23 LEU A 34 4.075 2.496 -0.149 1.00 31.23 H new ATOM 512 N LYS A 35 0.771 4.352 -3.636 1.00 22.21 N ATOM 513 CA LYS A 35 -0.288 4.205 -4.624 1.00 45.23 C ATOM 514 C LYS A 35 0.224 3.510 -5.879 1.00 34.01 C ATOM 515 O LYS A 35 -0.550 2.880 -6.599 1.00 53.10 O ATOM 516 CB LYS A 35 -0.905 5.561 -4.977 1.00 13.20 C ATOM 517 CG LYS A 35 -1.830 6.104 -3.897 1.00 61.14 C ATOM 518 CD LYS A 35 -2.530 7.377 -4.346 1.00 75.34 C ATOM 519 CE LYS A 35 -3.576 7.819 -3.334 1.00 12.10 C ATOM 520 NZ LYS A 35 -4.290 9.050 -3.767 1.00 3.12 N ATOM 0 H LYS A 35 1.040 5.317 -3.446 1.00 22.21 H new ATOM 0 HA LYS A 35 -1.065 3.581 -4.182 1.00 45.23 H new ATOM 0 HB2 LYS A 35 -0.106 6.280 -5.155 1.00 13.20 H new ATOM 0 HB3 LYS A 35 -1.463 5.467 -5.909 1.00 13.20 H new ATOM 0 HG2 LYS A 35 -2.574 5.350 -3.642 1.00 61.14 H new ATOM 0 HG3 LYS A 35 -1.256 6.304 -2.992 1.00 61.14 H new ATOM 0 HD2 LYS A 35 -1.795 8.170 -4.482 1.00 75.34 H new ATOM 0 HD3 LYS A 35 -3.004 7.212 -5.314 1.00 75.34 H new ATOM 0 HE2 LYS A 35 -4.297 7.016 -3.185 1.00 12.10 H new ATOM 0 HE3 LYS A 35 -3.096 7.999 -2.372 1.00 12.10 H new ATOM 0 HZ1 LYS A 35 -4.993 9.315 -3.048 1.00 3.12 H new ATOM 0 HZ2 LYS A 35 -3.606 9.825 -3.884 1.00 3.12 H new ATOM 0 HZ3 LYS A 35 -4.771 8.872 -4.672 1.00 3.12 H new ATOM 534 N GLN A 36 1.525 3.615 -6.133 1.00 20.35 N ATOM 535 CA GLN A 36 2.134 2.929 -7.265 1.00 44.11 C ATOM 536 C GLN A 36 1.937 1.422 -7.150 1.00 11.31 C ATOM 537 O GLN A 36 1.537 0.772 -8.114 1.00 23.02 O ATOM 538 CB GLN A 36 3.623 3.264 -7.380 1.00 1.22 C ATOM 539 CG GLN A 36 3.896 4.636 -7.982 1.00 2.22 C ATOM 540 CD GLN A 36 3.422 4.751 -9.423 1.00 31.24 C ATOM 541 OE1 GLN A 36 3.030 5.825 -9.878 1.00 41.31 O ATOM 542 NE2 GLN A 36 3.471 3.647 -10.158 1.00 73.54 N ATOM 0 H GLN A 36 2.175 4.166 -5.572 1.00 20.35 H new ATOM 0 HA GLN A 36 1.638 3.278 -8.171 1.00 44.11 H new ATOM 0 HB2 GLN A 36 4.075 3.215 -6.389 1.00 1.22 H new ATOM 0 HB3 GLN A 36 4.111 2.505 -7.991 1.00 1.22 H new ATOM 0 HG2 GLN A 36 3.401 5.397 -7.379 1.00 2.22 H new ATOM 0 HG3 GLN A 36 4.966 4.841 -7.938 1.00 2.22 H new ATOM 0 HE21 GLN A 36 3.802 2.774 -9.746 1.00 73.54 H new ATOM 0 HE22 GLN A 36 3.178 3.671 -11.135 1.00 73.54 H new ATOM 551 N GLU A 37 2.200 0.872 -5.971 1.00 71.13 N ATOM 552 CA GLU A 37 1.961 -0.546 -5.741 1.00 70.24 C ATOM 553 C GLU A 37 0.475 -0.853 -5.808 1.00 41.41 C ATOM 554 O GLU A 37 0.063 -1.808 -6.456 1.00 54.34 O ATOM 555 CB GLU A 37 2.508 -1.001 -4.387 1.00 71.31 C ATOM 556 CG GLU A 37 4.008 -1.222 -4.367 1.00 63.21 C ATOM 557 CD GLU A 37 4.432 -2.108 -3.213 1.00 35.04 C ATOM 558 OE1 GLU A 37 4.172 -3.333 -3.284 1.00 61.34 O ATOM 559 OE2 GLU A 37 5.017 -1.589 -2.240 1.00 40.22 O ATOM 0 H GLU A 37 2.574 1.379 -5.169 1.00 71.13 H new ATOM 0 HA GLU A 37 2.486 -1.091 -6.526 1.00 70.24 H new ATOM 0 HB2 GLU A 37 2.252 -0.255 -3.635 1.00 71.31 H new ATOM 0 HB3 GLU A 37 2.011 -1.928 -4.100 1.00 71.31 H new ATOM 0 HG2 GLU A 37 4.321 -1.676 -5.307 1.00 63.21 H new ATOM 0 HG3 GLU A 37 4.516 -0.260 -4.292 1.00 63.21 H new ATOM 566 N LEU A 38 -0.324 -0.028 -5.149 1.00 24.25 N ATOM 567 CA LEU A 38 -1.767 -0.237 -5.078 1.00 54.33 C ATOM 568 C LEU A 38 -2.391 -0.375 -6.467 1.00 5.22 C ATOM 569 O LEU A 38 -3.025 -1.383 -6.771 1.00 21.50 O ATOM 570 CB LEU A 38 -2.434 0.915 -4.328 1.00 74.34 C ATOM 571 CG LEU A 38 -2.069 1.032 -2.845 1.00 22.41 C ATOM 572 CD1 LEU A 38 -2.581 2.342 -2.278 1.00 63.54 C ATOM 573 CD2 LEU A 38 -2.637 -0.137 -2.051 1.00 11.30 C ATOM 0 H LEU A 38 0.003 0.800 -4.651 1.00 24.25 H new ATOM 0 HA LEU A 38 -1.933 -1.170 -4.539 1.00 54.33 H new ATOM 0 HB2 LEU A 38 -2.172 1.849 -4.824 1.00 74.34 H new ATOM 0 HB3 LEU A 38 -3.515 0.803 -4.411 1.00 74.34 H new ATOM 0 HG LEU A 38 -0.982 1.009 -2.761 1.00 22.41 H new ATOM 0 HD11 LEU A 38 -2.314 2.411 -1.223 1.00 63.54 H new ATOM 0 HD12 LEU A 38 -2.132 3.174 -2.821 1.00 63.54 H new ATOM 0 HD13 LEU A 38 -3.665 2.384 -2.381 1.00 63.54 H new ATOM 0 HD21 LEU A 38 -2.364 -0.031 -1.001 1.00 11.30 H new ATOM 0 HD22 LEU A 38 -3.723 -0.147 -2.144 1.00 11.30 H new ATOM 0 HD23 LEU A 38 -2.231 -1.071 -2.439 1.00 11.30 H new ATOM 585 N LYS A 39 -2.186 0.623 -7.315 1.00 24.10 N ATOM 586 CA LYS A 39 -2.829 0.652 -8.626 1.00 51.41 C ATOM 587 C LYS A 39 -2.329 -0.484 -9.522 1.00 53.41 C ATOM 588 O LYS A 39 -3.040 -0.934 -10.421 1.00 44.25 O ATOM 589 CB LYS A 39 -2.607 2.010 -9.305 1.00 54.32 C ATOM 590 CG LYS A 39 -1.150 2.320 -9.617 1.00 74.33 C ATOM 591 CD LYS A 39 -0.970 3.765 -10.059 1.00 63.10 C ATOM 592 CE LYS A 39 -1.832 4.098 -11.267 1.00 64.21 C ATOM 593 NZ LYS A 39 -1.639 5.502 -11.717 1.00 63.34 N ATOM 0 H LYS A 39 -1.582 1.422 -7.122 1.00 24.10 H new ATOM 0 HA LYS A 39 -3.899 0.508 -8.473 1.00 51.41 H new ATOM 0 HB2 LYS A 39 -3.179 2.038 -10.232 1.00 54.32 H new ATOM 0 HB3 LYS A 39 -3.004 2.795 -8.661 1.00 54.32 H new ATOM 0 HG2 LYS A 39 -0.539 2.130 -8.734 1.00 74.33 H new ATOM 0 HG3 LYS A 39 -0.794 1.651 -10.401 1.00 74.33 H new ATOM 0 HD2 LYS A 39 -1.226 4.432 -9.235 1.00 63.10 H new ATOM 0 HD3 LYS A 39 0.078 3.943 -10.300 1.00 63.10 H new ATOM 0 HE2 LYS A 39 -1.590 3.419 -12.084 1.00 64.21 H new ATOM 0 HE3 LYS A 39 -2.881 3.937 -11.019 1.00 64.21 H new ATOM 0 HZ1 LYS A 39 -2.244 5.688 -12.542 1.00 63.34 H new ATOM 0 HZ2 LYS A 39 -1.895 6.152 -10.946 1.00 63.34 H new ATOM 0 HZ3 LYS A 39 -0.643 5.649 -11.978 1.00 63.34 H new ATOM 607 N LEU A 40 -1.110 -0.947 -9.270 1.00 0.23 N ATOM 608 CA LEU A 40 -0.522 -2.020 -10.064 1.00 61.52 C ATOM 609 C LEU A 40 -0.904 -3.398 -9.521 1.00 22.42 C ATOM 610 O LEU A 40 -1.073 -4.349 -10.285 1.00 34.41 O ATOM 611 CB LEU A 40 1.001 -1.873 -10.110 1.00 22.05 C ATOM 612 CG LEU A 40 1.514 -0.647 -10.868 1.00 41.45 C ATOM 613 CD1 LEU A 40 3.030 -0.575 -10.798 1.00 41.44 C ATOM 614 CD2 LEU A 40 1.049 -0.676 -12.316 1.00 71.32 C ATOM 0 H LEU A 40 -0.510 -0.597 -8.523 1.00 0.23 H new ATOM 0 HA LEU A 40 -0.920 -1.939 -11.076 1.00 61.52 H new ATOM 0 HB2 LEU A 40 1.377 -1.832 -9.088 1.00 22.05 H new ATOM 0 HB3 LEU A 40 1.423 -2.767 -10.569 1.00 22.05 H new ATOM 0 HG LEU A 40 1.102 0.244 -10.395 1.00 41.45 H new ATOM 0 HD11 LEU A 40 3.378 0.303 -11.342 1.00 41.44 H new ATOM 0 HD12 LEU A 40 3.343 -0.504 -9.756 1.00 41.44 H new ATOM 0 HD13 LEU A 40 3.458 -1.472 -11.245 1.00 41.44 H new ATOM 0 HD21 LEU A 40 1.425 0.205 -12.837 1.00 71.32 H new ATOM 0 HD22 LEU A 40 1.429 -1.575 -12.802 1.00 71.32 H new ATOM 0 HD23 LEU A 40 -0.041 -0.679 -12.348 1.00 71.32 H new ATOM 626 N ARG A 41 -1.050 -3.504 -8.206 1.00 3.03 N ATOM 627 CA ARG A 41 -1.340 -4.785 -7.564 1.00 32.35 C ATOM 628 C ARG A 41 -2.842 -4.975 -7.350 1.00 31.02 C ATOM 629 O ARG A 41 -3.255 -5.819 -6.552 1.00 64.41 O ATOM 630 CB ARG A 41 -0.598 -4.895 -6.225 1.00 30.10 C ATOM 631 CG ARG A 41 0.916 -4.784 -6.357 1.00 11.50 C ATOM 632 CD ARG A 41 1.606 -4.830 -5.002 1.00 64.21 C ATOM 633 NE ARG A 41 1.516 -6.150 -4.379 1.00 1.25 N ATOM 634 CZ ARG A 41 2.241 -6.522 -3.323 1.00 24.22 C ATOM 635 NH1 ARG A 41 3.117 -5.684 -2.779 1.00 32.44 N ATOM 636 NH2 ARG A 41 2.110 -7.747 -2.826 1.00 41.41 N ATOM 0 H ARG A 41 -0.973 -2.718 -7.560 1.00 3.03 H new ATOM 0 HA ARG A 41 -0.991 -5.575 -8.229 1.00 32.35 H new ATOM 0 HB2 ARG A 41 -0.955 -4.112 -5.556 1.00 30.10 H new ATOM 0 HB3 ARG A 41 -0.845 -5.849 -5.759 1.00 30.10 H new ATOM 0 HG2 ARG A 41 1.287 -5.597 -6.982 1.00 11.50 H new ATOM 0 HG3 ARG A 41 1.169 -3.852 -6.863 1.00 11.50 H new ATOM 0 HD2 ARG A 41 2.655 -4.557 -5.121 1.00 64.21 H new ATOM 0 HD3 ARG A 41 1.157 -4.088 -4.342 1.00 64.21 H new ATOM 0 HE ARG A 41 0.861 -6.825 -4.775 1.00 1.25 H new ATOM 0 HH11 ARG A 41 3.238 -4.749 -3.169 1.00 32.44 H new ATOM 0 HH12 ARG A 41 3.668 -5.975 -1.972 1.00 32.44 H new ATOM 0 HH21 ARG A 41 1.455 -8.403 -3.252 1.00 41.41 H new ATOM 0 HH22 ARG A 41 2.664 -8.032 -2.018 1.00 41.41 H new ATOM 650 N SER A 42 -3.644 -4.196 -8.077 1.00 33.44 N ATOM 651 CA SER A 42 -5.102 -4.309 -8.039 1.00 42.53 C ATOM 652 C SER A 42 -5.652 -3.926 -6.665 1.00 70.50 C ATOM 653 O SER A 42 -6.419 -4.669 -6.053 1.00 14.52 O ATOM 654 CB SER A 42 -5.529 -5.732 -8.415 1.00 22.13 C ATOM 655 OG SER A 42 -4.961 -6.121 -9.658 1.00 53.13 O ATOM 0 H SER A 42 -3.302 -3.471 -8.707 1.00 33.44 H new ATOM 0 HA SER A 42 -5.518 -3.612 -8.767 1.00 42.53 H new ATOM 0 HB2 SER A 42 -5.218 -6.427 -7.635 1.00 22.13 H new ATOM 0 HB3 SER A 42 -6.616 -5.786 -8.475 1.00 22.13 H new ATOM 0 HG SER A 42 -5.246 -7.033 -9.877 1.00 53.13 H new ATOM 661 N LEU A 43 -5.262 -2.756 -6.192 1.00 34.54 N ATOM 662 CA LEU A 43 -5.711 -2.259 -4.902 1.00 52.41 C ATOM 663 C LEU A 43 -6.263 -0.843 -5.027 1.00 42.31 C ATOM 664 O LEU A 43 -5.651 0.015 -5.663 1.00 62.34 O ATOM 665 CB LEU A 43 -4.551 -2.279 -3.908 1.00 63.40 C ATOM 666 CG LEU A 43 -4.157 -3.661 -3.392 1.00 24.23 C ATOM 667 CD1 LEU A 43 -2.736 -3.648 -2.849 1.00 41.32 C ATOM 668 CD2 LEU A 43 -5.128 -4.105 -2.313 1.00 21.45 C ATOM 0 H LEU A 43 -4.630 -2.127 -6.686 1.00 34.54 H new ATOM 0 HA LEU A 43 -6.509 -2.907 -4.541 1.00 52.41 H new ATOM 0 HB2 LEU A 43 -3.681 -1.824 -4.381 1.00 63.40 H new ATOM 0 HB3 LEU A 43 -4.814 -1.652 -3.056 1.00 63.40 H new ATOM 0 HG LEU A 43 -4.198 -4.367 -4.221 1.00 24.23 H new ATOM 0 HD11 LEU A 43 -2.476 -4.643 -2.487 1.00 41.32 H new ATOM 0 HD12 LEU A 43 -2.046 -3.359 -3.642 1.00 41.32 H new ATOM 0 HD13 LEU A 43 -2.666 -2.933 -2.029 1.00 41.32 H new ATOM 0 HD21 LEU A 43 -4.841 -5.092 -1.949 1.00 21.45 H new ATOM 0 HD22 LEU A 43 -5.105 -3.393 -1.488 1.00 21.45 H new ATOM 0 HD23 LEU A 43 -6.136 -4.149 -2.726 1.00 21.45 H new ATOM 680 N PRO A 44 -7.437 -0.580 -4.430 1.00 71.20 N ATOM 681 CA PRO A 44 -8.043 0.752 -4.437 1.00 31.21 C ATOM 682 C PRO A 44 -7.209 1.763 -3.649 1.00 23.53 C ATOM 683 O PRO A 44 -6.849 1.525 -2.495 1.00 72.40 O ATOM 684 CB PRO A 44 -9.405 0.539 -3.770 1.00 0.33 C ATOM 685 CG PRO A 44 -9.258 -0.714 -2.974 1.00 52.00 C ATOM 686 CD PRO A 44 -8.265 -1.566 -3.715 1.00 75.34 C ATOM 0 HA PRO A 44 -8.117 1.161 -5.445 1.00 31.21 H new ATOM 0 HB2 PRO A 44 -9.667 1.383 -3.132 1.00 0.33 H new ATOM 0 HB3 PRO A 44 -10.197 0.443 -4.513 1.00 0.33 H new ATOM 0 HG2 PRO A 44 -8.908 -0.496 -1.965 1.00 52.00 H new ATOM 0 HG3 PRO A 44 -10.215 -1.227 -2.875 1.00 52.00 H new ATOM 0 HD2 PRO A 44 -7.669 -2.173 -3.034 1.00 75.34 H new ATOM 0 HD3 PRO A 44 -8.759 -2.252 -4.404 1.00 75.34 H new ATOM 694 N VAL A 45 -6.918 2.895 -4.276 1.00 31.41 N ATOM 695 CA VAL A 45 -6.060 3.915 -3.675 1.00 54.20 C ATOM 696 C VAL A 45 -6.870 4.916 -2.848 1.00 34.24 C ATOM 697 O VAL A 45 -6.364 5.967 -2.454 1.00 71.25 O ATOM 698 CB VAL A 45 -5.258 4.676 -4.757 1.00 14.53 C ATOM 699 CG1 VAL A 45 -4.352 3.726 -5.525 1.00 11.31 C ATOM 700 CG2 VAL A 45 -6.189 5.408 -5.715 1.00 11.40 C ATOM 0 H VAL A 45 -7.264 3.133 -5.205 1.00 31.41 H new ATOM 0 HA VAL A 45 -5.367 3.395 -3.014 1.00 54.20 H new ATOM 0 HB VAL A 45 -4.637 5.416 -4.252 1.00 14.53 H new ATOM 0 HG11 VAL A 45 -3.798 4.283 -6.281 1.00 11.31 H new ATOM 0 HG12 VAL A 45 -3.652 3.254 -4.836 1.00 11.31 H new ATOM 0 HG13 VAL A 45 -4.956 2.959 -6.010 1.00 11.31 H new ATOM 0 HG21 VAL A 45 -5.599 5.934 -6.465 1.00 11.40 H new ATOM 0 HG22 VAL A 45 -6.843 4.689 -6.207 1.00 11.40 H new ATOM 0 HG23 VAL A 45 -6.792 6.126 -5.159 1.00 11.40 H new ATOM 710 N SER A 46 -8.122 4.576 -2.581 1.00 72.42 N ATOM 711 CA SER A 46 -9.023 5.449 -1.843 1.00 11.22 C ATOM 712 C SER A 46 -8.742 5.388 -0.341 1.00 52.30 C ATOM 713 O SER A 46 -8.930 4.347 0.287 1.00 72.14 O ATOM 714 CB SER A 46 -10.462 5.020 -2.118 1.00 23.05 C ATOM 715 OG SER A 46 -10.641 4.728 -3.497 1.00 14.12 O ATOM 0 H SER A 46 -8.541 3.691 -2.868 1.00 72.42 H new ATOM 0 HA SER A 46 -8.867 6.476 -2.172 1.00 11.22 H new ATOM 0 HB2 SER A 46 -10.706 4.142 -1.520 1.00 23.05 H new ATOM 0 HB3 SER A 46 -11.147 5.812 -1.816 1.00 23.05 H new ATOM 0 HG SER A 46 -11.568 4.453 -3.655 1.00 14.12 H new ATOM 721 N GLY A 47 -8.285 6.497 0.227 1.00 54.12 N ATOM 722 CA GLY A 47 -8.054 6.549 1.657 1.00 2.13 C ATOM 723 C GLY A 47 -6.833 7.368 2.028 1.00 63.35 C ATOM 724 O GLY A 47 -6.333 8.160 1.223 1.00 64.13 O ATOM 0 H GLY A 47 -8.071 7.358 -0.275 1.00 54.12 H new ATOM 0 HA2 GLY A 47 -8.931 6.972 2.147 1.00 2.13 H new ATOM 0 HA3 GLY A 47 -7.934 5.535 2.038 1.00 2.13 H new ATOM 728 N THR A 48 -6.367 7.198 3.254 1.00 71.35 N ATOM 729 CA THR A 48 -5.183 7.890 3.729 1.00 43.32 C ATOM 730 C THR A 48 -3.969 6.976 3.642 1.00 64.11 C ATOM 731 O THR A 48 -4.107 5.783 3.376 1.00 63.15 O ATOM 732 CB THR A 48 -5.359 8.350 5.188 1.00 42.11 C ATOM 733 OG1 THR A 48 -5.781 7.242 5.994 1.00 71.33 O ATOM 734 CG2 THR A 48 -6.376 9.473 5.290 1.00 14.21 C ATOM 0 H THR A 48 -6.796 6.581 3.943 1.00 71.35 H new ATOM 0 HA THR A 48 -5.034 8.765 3.096 1.00 43.32 H new ATOM 0 HB THR A 48 -4.400 8.725 5.547 1.00 42.11 H new ATOM 0 HG1 THR A 48 -5.891 7.536 6.922 1.00 71.33 H new ATOM 0 HG21 THR A 48 -6.479 9.777 6.332 1.00 14.21 H new ATOM 0 HG22 THR A 48 -6.041 10.323 4.696 1.00 14.21 H new ATOM 0 HG23 THR A 48 -7.339 9.126 4.916 1.00 14.21 H new ATOM 742 N LYS A 49 -2.786 7.538 3.871 1.00 31.51 N ATOM 743 CA LYS A 49 -1.551 6.763 3.899 1.00 71.23 C ATOM 744 C LYS A 49 -1.666 5.625 4.909 1.00 1.41 C ATOM 745 O LYS A 49 -1.152 4.529 4.690 1.00 22.22 O ATOM 746 CB LYS A 49 -0.365 7.669 4.252 1.00 23.24 C ATOM 747 CG LYS A 49 0.977 6.957 4.238 1.00 23.45 C ATOM 748 CD LYS A 49 2.110 7.895 4.613 1.00 3.50 C ATOM 749 CE LYS A 49 3.453 7.190 4.544 1.00 61.33 C ATOM 750 NZ LYS A 49 4.570 8.080 4.946 1.00 22.11 N ATOM 0 H LYS A 49 -2.657 8.535 4.041 1.00 31.51 H new ATOM 0 HA LYS A 49 -1.382 6.337 2.910 1.00 71.23 H new ATOM 0 HB2 LYS A 49 -0.332 8.500 3.547 1.00 23.24 H new ATOM 0 HB3 LYS A 49 -0.528 8.097 5.241 1.00 23.24 H new ATOM 0 HG2 LYS A 49 0.952 6.119 4.934 1.00 23.45 H new ATOM 0 HG3 LYS A 49 1.160 6.543 3.246 1.00 23.45 H new ATOM 0 HD2 LYS A 49 2.112 8.753 3.941 1.00 3.50 H new ATOM 0 HD3 LYS A 49 1.949 8.279 5.620 1.00 3.50 H new ATOM 0 HE2 LYS A 49 3.436 6.314 5.192 1.00 61.33 H new ATOM 0 HE3 LYS A 49 3.622 6.832 3.529 1.00 61.33 H new ATOM 0 HZ1 LYS A 49 5.235 7.553 5.547 1.00 22.11 H new ATOM 0 HZ2 LYS A 49 5.066 8.420 4.097 1.00 22.11 H new ATOM 0 HZ3 LYS A 49 4.194 8.892 5.476 1.00 22.11 H new ATOM 764 N THR A 50 -2.364 5.901 6.006 1.00 73.02 N ATOM 765 CA THR A 50 -2.631 4.904 7.030 1.00 30.01 C ATOM 766 C THR A 50 -3.350 3.696 6.428 1.00 21.31 C ATOM 767 O THR A 50 -2.960 2.549 6.657 1.00 44.22 O ATOM 768 CB THR A 50 -3.500 5.509 8.148 1.00 15.11 C ATOM 769 OG1 THR A 50 -3.046 6.839 8.443 1.00 61.33 O ATOM 770 CG2 THR A 50 -3.444 4.659 9.408 1.00 74.04 C ATOM 0 H THR A 50 -2.758 6.820 6.207 1.00 73.02 H new ATOM 0 HA THR A 50 -1.677 4.580 7.447 1.00 30.01 H new ATOM 0 HB THR A 50 -4.533 5.538 7.801 1.00 15.11 H new ATOM 0 HG1 THR A 50 -3.601 7.224 9.153 1.00 61.33 H new ATOM 0 HG21 THR A 50 -4.067 5.111 10.180 1.00 74.04 H new ATOM 0 HG22 THR A 50 -3.810 3.656 9.187 1.00 74.04 H new ATOM 0 HG23 THR A 50 -2.415 4.600 9.761 1.00 74.04 H new ATOM 778 N GLU A 51 -4.387 3.969 5.641 1.00 72.34 N ATOM 779 CA GLU A 51 -5.139 2.922 4.959 1.00 74.32 C ATOM 780 C GLU A 51 -4.276 2.218 3.923 1.00 31.13 C ATOM 781 O GLU A 51 -4.317 1.000 3.804 1.00 50.32 O ATOM 782 CB GLU A 51 -6.376 3.509 4.277 1.00 54.11 C ATOM 783 CG GLU A 51 -7.552 3.724 5.210 1.00 31.30 C ATOM 784 CD GLU A 51 -8.094 2.418 5.751 1.00 43.22 C ATOM 785 OE1 GLU A 51 -8.556 1.580 4.943 1.00 10.42 O ATOM 786 OE2 GLU A 51 -8.050 2.215 6.979 1.00 45.23 O ATOM 0 H GLU A 51 -4.727 4.913 5.460 1.00 72.34 H new ATOM 0 HA GLU A 51 -5.451 2.195 5.709 1.00 74.32 H new ATOM 0 HB2 GLU A 51 -6.109 4.462 3.821 1.00 54.11 H new ATOM 0 HB3 GLU A 51 -6.683 2.844 3.470 1.00 54.11 H new ATOM 0 HG2 GLU A 51 -7.245 4.360 6.040 1.00 31.30 H new ATOM 0 HG3 GLU A 51 -8.344 4.253 4.679 1.00 31.30 H new ATOM 793 N LEU A 52 -3.492 2.994 3.185 1.00 24.12 N ATOM 794 CA LEU A 52 -2.671 2.455 2.105 1.00 61.15 C ATOM 795 C LEU A 52 -1.724 1.377 2.623 1.00 52.24 C ATOM 796 O LEU A 52 -1.647 0.287 2.058 1.00 23.44 O ATOM 797 CB LEU A 52 -1.866 3.571 1.425 1.00 13.43 C ATOM 798 CG LEU A 52 -2.674 4.797 0.985 1.00 24.15 C ATOM 799 CD1 LEU A 52 -1.797 5.758 0.206 1.00 52.25 C ATOM 800 CD2 LEU A 52 -3.889 4.391 0.160 1.00 43.44 C ATOM 0 H LEU A 52 -3.407 4.002 3.314 1.00 24.12 H new ATOM 0 HA LEU A 52 -3.342 2.006 1.372 1.00 61.15 H new ATOM 0 HB2 LEU A 52 -1.085 3.900 2.110 1.00 13.43 H new ATOM 0 HB3 LEU A 52 -1.368 3.154 0.550 1.00 13.43 H new ATOM 0 HG LEU A 52 -3.034 5.302 1.882 1.00 24.15 H new ATOM 0 HD11 LEU A 52 -2.386 6.623 -0.099 1.00 52.25 H new ATOM 0 HD12 LEU A 52 -0.969 6.086 0.835 1.00 52.25 H new ATOM 0 HD13 LEU A 52 -1.404 5.257 -0.679 1.00 52.25 H new ATOM 0 HD21 LEU A 52 -4.442 5.282 -0.137 1.00 43.44 H new ATOM 0 HD22 LEU A 52 -3.561 3.854 -0.730 1.00 43.44 H new ATOM 0 HD23 LEU A 52 -4.534 3.746 0.756 1.00 43.44 H new ATOM 812 N ILE A 53 -1.024 1.678 3.712 1.00 34.33 N ATOM 813 CA ILE A 53 -0.077 0.737 4.299 1.00 11.55 C ATOM 814 C ILE A 53 -0.790 -0.523 4.787 1.00 64.44 C ATOM 815 O ILE A 53 -0.363 -1.641 4.498 1.00 43.33 O ATOM 816 CB ILE A 53 0.699 1.379 5.471 1.00 33.40 C ATOM 817 CG1 ILE A 53 1.446 2.630 4.996 1.00 42.52 C ATOM 818 CG2 ILE A 53 1.677 0.380 6.076 1.00 73.44 C ATOM 819 CD1 ILE A 53 2.161 3.373 6.108 1.00 63.23 C ATOM 0 H ILE A 53 -1.095 2.567 4.206 1.00 34.33 H new ATOM 0 HA ILE A 53 0.633 0.464 3.518 1.00 11.55 H new ATOM 0 HB ILE A 53 -0.018 1.670 6.238 1.00 33.40 H new ATOM 0 HG12 ILE A 53 2.174 2.342 4.238 1.00 42.52 H new ATOM 0 HG13 ILE A 53 0.737 3.306 4.517 1.00 42.52 H new ATOM 0 HG21 ILE A 53 2.214 0.850 6.900 1.00 73.44 H new ATOM 0 HG22 ILE A 53 1.129 -0.486 6.447 1.00 73.44 H new ATOM 0 HG23 ILE A 53 2.388 0.060 5.314 1.00 73.44 H new ATOM 0 HD11 ILE A 53 2.667 4.246 5.696 1.00 63.23 H new ATOM 0 HD12 ILE A 53 1.436 3.693 6.856 1.00 63.23 H new ATOM 0 HD13 ILE A 53 2.895 2.714 6.572 1.00 63.23 H new ATOM 831 N GLU A 54 -1.891 -0.335 5.509 1.00 54.50 N ATOM 832 CA GLU A 54 -2.672 -1.453 6.030 1.00 74.34 C ATOM 833 C GLU A 54 -3.258 -2.290 4.900 1.00 52.30 C ATOM 834 O GLU A 54 -3.309 -3.515 4.982 1.00 51.12 O ATOM 835 CB GLU A 54 -3.793 -0.938 6.928 1.00 1.21 C ATOM 836 CG GLU A 54 -3.318 -0.494 8.299 1.00 61.05 C ATOM 837 CD GLU A 54 -2.924 -1.663 9.178 1.00 33.51 C ATOM 838 OE1 GLU A 54 -1.765 -2.119 9.097 1.00 73.33 O ATOM 839 OE2 GLU A 54 -3.776 -2.132 9.959 1.00 75.02 O ATOM 0 H GLU A 54 -2.264 0.584 5.747 1.00 54.50 H new ATOM 0 HA GLU A 54 -2.004 -2.086 6.613 1.00 74.34 H new ATOM 0 HB2 GLU A 54 -4.286 -0.100 6.435 1.00 1.21 H new ATOM 0 HB3 GLU A 54 -4.540 -1.722 7.048 1.00 1.21 H new ATOM 0 HG2 GLU A 54 -2.466 0.176 8.186 1.00 61.05 H new ATOM 0 HG3 GLU A 54 -4.109 0.075 8.788 1.00 61.05 H new ATOM 846 N ARG A 55 -3.695 -1.618 3.846 1.00 44.45 N ATOM 847 CA ARG A 55 -4.296 -2.283 2.703 1.00 33.43 C ATOM 848 C ARG A 55 -3.252 -3.117 1.970 1.00 11.05 C ATOM 849 O ARG A 55 -3.531 -4.233 1.528 1.00 31.24 O ATOM 850 CB ARG A 55 -4.914 -1.238 1.775 1.00 1.33 C ATOM 851 CG ARG A 55 -5.928 -1.795 0.795 1.00 53.43 C ATOM 852 CD ARG A 55 -6.806 -0.685 0.246 1.00 75.33 C ATOM 853 NE ARG A 55 -7.498 0.033 1.316 1.00 34.05 N ATOM 854 CZ ARG A 55 -8.098 1.212 1.158 1.00 1.33 C ATOM 855 NH1 ARG A 55 -8.056 1.833 -0.012 1.00 34.22 N ATOM 856 NH2 ARG A 55 -8.712 1.790 2.179 1.00 61.04 N ATOM 0 H ARG A 55 -3.643 -0.603 3.760 1.00 44.45 H new ATOM 0 HA ARG A 55 -5.082 -2.956 3.044 1.00 33.43 H new ATOM 0 HB2 ARG A 55 -5.396 -0.471 2.381 1.00 1.33 H new ATOM 0 HB3 ARG A 55 -4.116 -0.749 1.216 1.00 1.33 H new ATOM 0 HG2 ARG A 55 -5.413 -2.297 -0.024 1.00 53.43 H new ATOM 0 HG3 ARG A 55 -6.546 -2.544 1.290 1.00 53.43 H new ATOM 0 HD2 ARG A 55 -6.195 0.014 -0.326 1.00 75.33 H new ATOM 0 HD3 ARG A 55 -7.538 -1.106 -0.443 1.00 75.33 H new ATOM 0 HE ARG A 55 -7.523 -0.396 2.241 1.00 34.05 H new ATOM 0 HH11 ARG A 55 -7.563 1.408 -0.797 1.00 34.22 H new ATOM 0 HH12 ARG A 55 -8.517 2.735 -0.127 1.00 34.22 H new ATOM 0 HH21 ARG A 55 -8.727 1.333 3.091 1.00 61.04 H new ATOM 0 HH22 ARG A 55 -9.170 2.693 2.054 1.00 61.04 H new ATOM 870 N LEU A 56 -2.046 -2.571 1.856 1.00 42.51 N ATOM 871 CA LEU A 56 -0.920 -3.313 1.303 1.00 1.32 C ATOM 872 C LEU A 56 -0.610 -4.522 2.175 1.00 51.30 C ATOM 873 O LEU A 56 -0.376 -5.621 1.672 1.00 2.04 O ATOM 874 CB LEU A 56 0.318 -2.418 1.194 1.00 74.25 C ATOM 875 CG LEU A 56 0.278 -1.380 0.072 1.00 21.13 C ATOM 876 CD1 LEU A 56 1.462 -0.432 0.177 1.00 63.52 C ATOM 877 CD2 LEU A 56 0.275 -2.069 -1.284 1.00 75.31 C ATOM 0 H LEU A 56 -1.824 -1.617 2.139 1.00 42.51 H new ATOM 0 HA LEU A 56 -1.192 -3.653 0.304 1.00 1.32 H new ATOM 0 HB2 LEU A 56 0.455 -1.898 2.142 1.00 74.25 H new ATOM 0 HB3 LEU A 56 1.193 -3.052 1.049 1.00 74.25 H new ATOM 0 HG LEU A 56 -0.639 -0.799 0.173 1.00 21.13 H new ATOM 0 HD11 LEU A 56 1.415 0.299 -0.630 1.00 63.52 H new ATOM 0 HD12 LEU A 56 1.431 0.084 1.136 1.00 63.52 H new ATOM 0 HD13 LEU A 56 2.390 -0.999 0.100 1.00 63.52 H new ATOM 0 HD21 LEU A 56 0.246 -1.318 -2.074 1.00 75.31 H new ATOM 0 HD22 LEU A 56 1.178 -2.671 -1.388 1.00 75.31 H new ATOM 0 HD23 LEU A 56 -0.601 -2.712 -1.363 1.00 75.31 H new ATOM 889 N ARG A 57 -0.628 -4.309 3.488 1.00 41.31 N ATOM 890 CA ARG A 57 -0.377 -5.379 4.449 1.00 53.13 C ATOM 891 C ARG A 57 -1.391 -6.507 4.292 1.00 52.44 C ATOM 892 O ARG A 57 -1.028 -7.674 4.311 1.00 51.01 O ATOM 893 CB ARG A 57 -0.413 -4.845 5.882 1.00 60.34 C ATOM 894 CG ARG A 57 0.786 -3.987 6.253 1.00 62.05 C ATOM 895 CD ARG A 57 0.675 -3.473 7.682 1.00 44.14 C ATOM 896 NE ARG A 57 1.870 -2.749 8.111 1.00 51.23 N ATOM 897 CZ ARG A 57 1.864 -1.749 8.995 1.00 0.21 C ATOM 898 NH1 ARG A 57 0.721 -1.326 9.520 1.00 12.30 N ATOM 899 NH2 ARG A 57 3.004 -1.169 9.347 1.00 63.31 N ATOM 0 H ARG A 57 -0.815 -3.400 3.912 1.00 41.31 H new ATOM 0 HA ARG A 57 0.618 -5.775 4.246 1.00 53.13 H new ATOM 0 HB2 ARG A 57 -1.322 -4.259 6.018 1.00 60.34 H new ATOM 0 HB3 ARG A 57 -0.471 -5.687 6.571 1.00 60.34 H new ATOM 0 HG2 ARG A 57 1.701 -4.569 6.143 1.00 62.05 H new ATOM 0 HG3 ARG A 57 0.860 -3.144 5.565 1.00 62.05 H new ATOM 0 HD2 ARG A 57 -0.192 -2.817 7.762 1.00 44.14 H new ATOM 0 HD3 ARG A 57 0.502 -4.313 8.354 1.00 44.14 H new ATOM 0 HE ARG A 57 2.766 -3.026 7.709 1.00 51.23 H new ATOM 0 HH11 ARG A 57 -0.158 -1.765 9.248 1.00 12.30 H new ATOM 0 HH12 ARG A 57 0.722 -0.561 10.195 1.00 12.30 H new ATOM 0 HH21 ARG A 57 3.884 -1.487 8.942 1.00 63.31 H new ATOM 0 HH22 ARG A 57 3.000 -0.405 10.022 1.00 63.31 H new ATOM 913 N ALA A 58 -2.657 -6.149 4.119 1.00 23.32 N ATOM 914 CA ALA A 58 -3.720 -7.139 3.965 1.00 43.34 C ATOM 915 C ALA A 58 -3.562 -7.932 2.669 1.00 53.24 C ATOM 916 O ALA A 58 -3.803 -9.141 2.632 1.00 31.00 O ATOM 917 CB ALA A 58 -5.080 -6.459 4.005 1.00 52.30 C ATOM 0 H ALA A 58 -2.975 -5.180 4.082 1.00 23.32 H new ATOM 0 HA ALA A 58 -3.647 -7.841 4.796 1.00 43.34 H new ATOM 0 HB1 ALA A 58 -5.864 -7.207 3.889 1.00 52.30 H new ATOM 0 HB2 ALA A 58 -5.204 -5.948 4.960 1.00 52.30 H new ATOM 0 HB3 ALA A 58 -5.148 -5.734 3.194 1.00 52.30 H new ATOM 923 N TYR A 59 -3.147 -7.250 1.609 1.00 33.45 N ATOM 924 CA TYR A 59 -2.953 -7.891 0.312 1.00 53.21 C ATOM 925 C TYR A 59 -1.703 -8.767 0.339 1.00 62.15 C ATOM 926 O TYR A 59 -1.544 -9.682 -0.466 1.00 44.20 O ATOM 927 CB TYR A 59 -2.838 -6.829 -0.783 1.00 41.30 C ATOM 928 CG TYR A 59 -2.965 -7.376 -2.188 1.00 50.44 C ATOM 929 CD1 TYR A 59 -4.214 -7.634 -2.737 1.00 5.52 C ATOM 930 CD2 TYR A 59 -1.841 -7.629 -2.964 1.00 1.00 C ATOM 931 CE1 TYR A 59 -4.341 -8.132 -4.019 1.00 12.32 C ATOM 932 CE2 TYR A 59 -1.961 -8.125 -4.248 1.00 42.11 C ATOM 933 CZ TYR A 59 -3.212 -8.375 -4.770 1.00 40.24 C ATOM 934 OH TYR A 59 -3.335 -8.865 -6.054 1.00 61.33 O ATOM 0 H TYR A 59 -2.938 -6.252 1.621 1.00 33.45 H new ATOM 0 HA TYR A 59 -3.814 -8.524 0.097 1.00 53.21 H new ATOM 0 HB2 TYR A 59 -3.610 -6.076 -0.626 1.00 41.30 H new ATOM 0 HB3 TYR A 59 -1.876 -6.325 -0.686 1.00 41.30 H new ATOM 0 HD1 TYR A 59 -5.101 -7.442 -2.152 1.00 5.52 H new ATOM 0 HD2 TYR A 59 -0.859 -7.435 -2.558 1.00 1.00 H new ATOM 0 HE1 TYR A 59 -5.320 -8.330 -4.430 1.00 12.32 H new ATOM 0 HE2 TYR A 59 -1.078 -8.316 -4.840 1.00 42.11 H new ATOM 0 HH TYR A 59 -3.374 -8.118 -6.687 1.00 61.33 H new ATOM 944 N GLN A 60 -0.815 -8.465 1.268 1.00 55.52 N ATOM 945 CA GLN A 60 0.391 -9.249 1.475 1.00 23.40 C ATOM 946 C GLN A 60 0.074 -10.423 2.403 1.00 51.14 C ATOM 947 O GLN A 60 0.542 -11.541 2.206 1.00 22.24 O ATOM 948 CB GLN A 60 1.468 -8.342 2.086 1.00 23.43 C ATOM 949 CG GLN A 60 2.910 -8.803 1.907 1.00 34.24 C ATOM 950 CD GLN A 60 3.261 -10.035 2.715 1.00 42.13 C ATOM 951 OE1 GLN A 60 3.234 -11.156 2.211 1.00 52.12 O ATOM 952 NE2 GLN A 60 3.566 -9.835 3.986 1.00 33.24 N ATOM 0 H GLN A 60 -0.908 -7.670 1.900 1.00 55.52 H new ATOM 0 HA GLN A 60 0.759 -9.647 0.529 1.00 23.40 H new ATOM 0 HB2 GLN A 60 1.368 -7.348 1.650 1.00 23.43 H new ATOM 0 HB3 GLN A 60 1.269 -8.243 3.153 1.00 23.43 H new ATOM 0 HG2 GLN A 60 3.088 -9.009 0.852 1.00 34.24 H new ATOM 0 HG3 GLN A 60 3.579 -7.991 2.190 1.00 34.24 H new ATOM 0 HE21 GLN A 60 3.577 -8.888 4.365 1.00 33.24 H new ATOM 0 HE22 GLN A 60 3.790 -10.628 4.587 1.00 33.24 H new ATOM 961 N ASP A 61 -0.763 -10.156 3.396 1.00 42.34 N ATOM 962 CA ASP A 61 -1.087 -11.127 4.436 1.00 64.41 C ATOM 963 C ASP A 61 -1.755 -12.373 3.863 1.00 44.42 C ATOM 964 O ASP A 61 -1.556 -13.476 4.369 1.00 2.54 O ATOM 965 CB ASP A 61 -1.999 -10.496 5.483 1.00 42.25 C ATOM 966 CG ASP A 61 -2.124 -11.360 6.715 1.00 24.52 C ATOM 967 OD1 ASP A 61 -1.284 -11.214 7.622 1.00 74.44 O ATOM 968 OD2 ASP A 61 -3.046 -12.196 6.769 1.00 74.02 O ATOM 0 H ASP A 61 -1.238 -9.260 3.505 1.00 42.34 H new ATOM 0 HA ASP A 61 -0.148 -11.430 4.900 1.00 64.41 H new ATOM 0 HB2 ASP A 61 -1.607 -9.518 5.764 1.00 42.25 H new ATOM 0 HB3 ASP A 61 -2.987 -10.332 5.053 1.00 42.25 H new ATOM 973 N GLN A 62 -2.531 -12.200 2.798 1.00 30.32 N ATOM 974 CA GLN A 62 -3.184 -13.330 2.133 1.00 34.23 C ATOM 975 C GLN A 62 -2.153 -14.247 1.473 1.00 73.40 C ATOM 976 O GLN A 62 -2.470 -15.358 1.044 1.00 72.32 O ATOM 977 CB GLN A 62 -4.192 -12.830 1.093 1.00 31.51 C ATOM 978 CG GLN A 62 -3.623 -11.779 0.160 1.00 63.32 C ATOM 979 CD GLN A 62 -4.609 -11.325 -0.898 1.00 30.43 C ATOM 980 OE1 GLN A 62 -4.655 -11.879 -1.996 1.00 62.24 O ATOM 981 NE2 GLN A 62 -5.414 -10.328 -0.571 1.00 12.34 N ATOM 0 H GLN A 62 -2.725 -11.292 2.375 1.00 30.32 H new ATOM 0 HA GLN A 62 -3.717 -13.905 2.890 1.00 34.23 H new ATOM 0 HB2 GLN A 62 -4.544 -13.676 0.503 1.00 31.51 H new ATOM 0 HB3 GLN A 62 -5.059 -12.417 1.608 1.00 31.51 H new ATOM 0 HG2 GLN A 62 -3.305 -10.916 0.745 1.00 63.32 H new ATOM 0 HG3 GLN A 62 -2.734 -12.178 -0.328 1.00 63.32 H new ATOM 0 HE21 GLN A 62 -5.343 -9.896 0.350 1.00 12.34 H new ATOM 0 HE22 GLN A 62 -6.106 -9.991 -1.240 1.00 12.34 H new