USER MOD reduce.3.24.130724 H: found=0, std=0, add=518, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 518 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 54 SER OG : rot -31:sc= 0.211 USER MOD Set 1.2: A 56 THR OG1 : rot 71:sc= 1.29 USER MOD Set 2.1: A 27 CYS SG : rot -63:sc= 0.364 USER MOD Set 2.2: A 28 CYS SG : rot -30:sc= -0.451 USER MOD Set 2.3: A 30 SER OG : rot -43:sc= 0.822 USER MOD Set 3.1: A 18 LYS NZ :NH3+ -112:sc= 0.363 (180deg=0) USER MOD Set 3.2: A 20 TYR OH : rot 180:sc= 0.329 USER MOD Single : A 17 GLN : amide:sc= -0.188 K(o=-0.19,f=-0.9) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -1.98! C(o=-2!,f=-5.4!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= -0.184 USER MOD Single : A 70 GLN : amide:sc= -0.483 K(o=-0.48,f=-2.8!) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 ASN :FLIP amide:sc= -1.2 F(o=-2.3!,f=-1.2) USER MOD Single : A 83 ASN : amide:sc= -2.45! C(o=-2.4!,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 275 N GLN A 17 8.782 -2.694 -6.158 1.00 0.00 N ATOM 276 CA GLN A 17 8.833 -3.850 -5.271 1.00 0.00 C ATOM 277 C GLN A 17 7.604 -3.868 -4.372 1.00 0.00 C ATOM 278 O GLN A 17 7.398 -2.961 -3.564 1.00 0.00 O ATOM 279 CB GLN A 17 10.100 -3.791 -4.412 1.00 0.00 C ATOM 280 CG GLN A 17 10.258 -5.099 -3.631 1.00 0.00 C ATOM 281 CD GLN A 17 10.560 -6.242 -4.594 1.00 0.00 C ATOM 282 OE1 GLN A 17 11.329 -6.073 -5.540 1.00 0.00 O ATOM 283 NE2 GLN A 17 9.993 -7.405 -4.411 1.00 0.00 N ATOM 0 HA GLN A 17 8.850 -4.759 -5.873 1.00 0.00 H new ATOM 0 HB2 GLN A 17 10.972 -3.627 -5.045 1.00 0.00 H new ATOM 0 HB3 GLN A 17 10.044 -2.949 -3.722 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.063 -5.003 -2.902 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.346 -5.313 -3.073 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.356 -7.544 -3.627 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.188 -8.174 -5.052 1.00 0.00 H new ATOM 292 N LYS A 18 6.796 -4.909 -4.516 1.00 0.00 N ATOM 293 CA LYS A 18 5.591 -5.047 -3.710 1.00 0.00 C ATOM 294 C LYS A 18 5.945 -5.559 -2.319 1.00 0.00 C ATOM 295 O LYS A 18 6.758 -6.470 -2.173 1.00 0.00 O ATOM 296 CB LYS A 18 4.624 -6.020 -4.381 1.00 0.00 C ATOM 297 CG LYS A 18 3.327 -6.084 -3.575 1.00 0.00 C ATOM 298 CD LYS A 18 2.293 -6.927 -4.327 1.00 0.00 C ATOM 299 CE LYS A 18 2.738 -8.394 -4.378 1.00 0.00 C ATOM 300 NZ LYS A 18 1.564 -9.257 -4.694 1.00 0.00 N ATOM 0 H LYS A 18 6.952 -5.667 -5.180 1.00 0.00 H new ATOM 0 HA LYS A 18 5.116 -4.070 -3.621 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.416 -5.697 -5.401 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.074 -7.011 -4.446 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.519 -6.517 -2.593 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.940 -5.078 -3.410 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.324 -6.851 -3.834 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.167 -6.543 -5.339 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.513 -8.524 -5.133 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.172 -8.687 -3.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.329 -9.840 -3.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.749 -8.659 -4.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.794 -9.875 -5.498 1.00 0.00 H new ATOM 314 N SER A 19 5.327 -4.966 -1.300 1.00 0.00 N ATOM 315 CA SER A 19 5.578 -5.363 0.085 1.00 0.00 C ATOM 316 C SER A 19 4.269 -5.437 0.860 1.00 0.00 C ATOM 317 O SER A 19 3.302 -4.746 0.534 1.00 0.00 O ATOM 318 CB SER A 19 6.518 -4.356 0.751 1.00 0.00 C ATOM 319 OG SER A 19 7.839 -4.556 0.265 1.00 0.00 O ATOM 0 H SER A 19 4.650 -4.210 -1.406 1.00 0.00 H new ATOM 0 HA SER A 19 6.044 -6.348 0.088 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.190 -3.339 0.538 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.494 -4.479 1.834 1.00 0.00 H new ATOM 0 HG SER A 19 8.444 -3.912 0.688 1.00 0.00 H new ATOM 325 N TYR A 20 4.242 -6.277 1.894 1.00 0.00 N ATOM 326 CA TYR A 20 3.048 -6.435 2.722 1.00 0.00 C ATOM 327 C TYR A 20 3.234 -5.711 4.048 1.00 0.00 C ATOM 328 O TYR A 20 4.198 -5.958 4.772 1.00 0.00 O ATOM 329 CB TYR A 20 2.793 -7.919 2.985 1.00 0.00 C ATOM 330 CG TYR A 20 2.453 -8.609 1.687 1.00 0.00 C ATOM 331 CD1 TYR A 20 3.471 -9.144 0.890 1.00 0.00 C ATOM 332 CD2 TYR A 20 1.118 -8.708 1.278 1.00 0.00 C ATOM 333 CE1 TYR A 20 3.155 -9.781 -0.314 1.00 0.00 C ATOM 334 CE2 TYR A 20 0.801 -9.345 0.073 1.00 0.00 C ATOM 335 CZ TYR A 20 1.820 -9.881 -0.725 1.00 0.00 C ATOM 336 OH TYR A 20 1.508 -10.510 -1.912 1.00 0.00 O ATOM 0 H TYR A 20 5.032 -6.857 2.178 1.00 0.00 H new ATOM 0 HA TYR A 20 2.195 -6.007 2.195 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.675 -8.377 3.432 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.976 -8.038 3.697 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.501 -9.065 1.205 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.333 -8.293 1.892 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.941 -10.196 -0.927 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.229 -9.423 -0.242 1.00 0.00 H new ATOM 0 HH TYR A 20 0.537 -10.493 -2.046 1.00 0.00 H new ATOM 346 N PHE A 21 2.303 -4.811 4.360 1.00 0.00 N ATOM 347 CA PHE A 21 2.358 -4.043 5.603 1.00 0.00 C ATOM 348 C PHE A 21 1.218 -4.453 6.527 1.00 0.00 C ATOM 349 O PHE A 21 0.044 -4.330 6.175 1.00 0.00 O ATOM 350 CB PHE A 21 2.251 -2.548 5.291 1.00 0.00 C ATOM 351 CG PHE A 21 3.396 -2.139 4.395 1.00 0.00 C ATOM 352 CD1 PHE A 21 3.311 -2.351 3.015 1.00 0.00 C ATOM 353 CD2 PHE A 21 4.545 -1.551 4.942 1.00 0.00 C ATOM 354 CE1 PHE A 21 4.369 -1.976 2.182 1.00 0.00 C ATOM 355 CE2 PHE A 21 5.605 -1.176 4.108 1.00 0.00 C ATOM 356 CZ PHE A 21 5.517 -1.388 2.728 1.00 0.00 C ATOM 0 H PHE A 21 1.501 -4.595 3.768 1.00 0.00 H new ATOM 0 HA PHE A 21 3.307 -4.245 6.099 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.300 -2.334 4.804 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.273 -1.970 6.215 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.427 -2.805 2.593 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.612 -1.387 6.007 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.301 -2.140 1.117 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.490 -0.723 4.530 1.00 0.00 H new ATOM 0 HZ PHE A 21 6.334 -1.098 2.084 1.00 0.00 H new ATOM 366 N ASP A 22 1.571 -4.936 7.715 1.00 0.00 N ATOM 367 CA ASP A 22 0.574 -5.356 8.695 1.00 0.00 C ATOM 368 C ASP A 22 0.183 -4.187 9.588 1.00 0.00 C ATOM 369 O ASP A 22 1.002 -3.680 10.355 1.00 0.00 O ATOM 370 CB ASP A 22 1.132 -6.489 9.556 1.00 0.00 C ATOM 371 CG ASP A 22 0.025 -7.073 10.426 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.130 -6.890 10.082 1.00 0.00 O ATOM 373 OD2 ASP A 22 0.349 -7.689 11.428 1.00 0.00 O ATOM 0 H ASP A 22 2.538 -5.046 8.022 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.309 -5.707 8.161 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.555 -7.267 8.920 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.941 -6.116 10.184 1.00 0.00 H new ATOM 378 N VAL A 23 -1.075 -3.761 9.484 1.00 0.00 N ATOM 379 CA VAL A 23 -1.576 -2.646 10.286 1.00 0.00 C ATOM 380 C VAL A 23 -2.548 -3.152 11.342 1.00 0.00 C ATOM 381 O VAL A 23 -3.513 -3.853 11.034 1.00 0.00 O ATOM 382 CB VAL A 23 -2.285 -1.628 9.383 1.00 0.00 C ATOM 383 CG1 VAL A 23 -1.245 -0.792 8.635 1.00 0.00 C ATOM 384 CG2 VAL A 23 -3.162 -2.369 8.369 1.00 0.00 C ATOM 0 H VAL A 23 -1.765 -4.170 8.854 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.732 -2.165 10.780 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.905 -0.974 9.996 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.751 -0.070 7.994 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.618 -0.263 9.353 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.624 -1.446 8.024 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.666 -1.646 7.727 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.539 -3.024 7.759 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.906 -2.965 8.898 1.00 0.00 H new ATOM 394 N LEU A 24 -2.285 -2.791 12.593 1.00 0.00 N ATOM 395 CA LEU A 24 -3.141 -3.208 13.702 1.00 0.00 C ATOM 396 C LEU A 24 -3.967 -2.032 14.214 1.00 0.00 C ATOM 397 O LEU A 24 -5.093 -2.210 14.679 1.00 0.00 O ATOM 398 CB LEU A 24 -2.281 -3.758 14.845 1.00 0.00 C ATOM 399 CG LEU A 24 -3.161 -4.570 15.820 1.00 0.00 C ATOM 400 CD1 LEU A 24 -3.275 -6.029 15.350 1.00 0.00 C ATOM 401 CD2 LEU A 24 -2.544 -4.541 17.224 1.00 0.00 C ATOM 0 H LEU A 24 -1.490 -2.213 12.866 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.816 -3.985 13.342 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.489 -4.390 14.444 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.797 -2.938 15.375 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.155 -4.122 15.844 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.898 -6.588 16.048 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.725 -6.057 14.358 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.282 -6.477 15.311 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.169 -5.115 17.908 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.546 -4.977 17.192 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.479 -3.510 17.571 1.00 0.00 H new ATOM 413 N GLY A 25 -3.399 -0.836 14.131 1.00 0.00 N ATOM 414 CA GLY A 25 -4.093 0.358 14.595 1.00 0.00 C ATOM 415 C GLY A 25 -5.127 0.810 13.575 1.00 0.00 C ATOM 416 O GLY A 25 -5.320 2.007 13.361 1.00 0.00 O ATOM 0 H GLY A 25 -2.468 -0.667 13.750 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.580 0.154 15.548 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.374 1.158 14.770 1.00 0.00 H new ATOM 420 N ILE A 26 -5.793 -0.154 12.947 1.00 0.00 N ATOM 421 CA ILE A 26 -6.811 0.162 11.949 1.00 0.00 C ATOM 422 C ILE A 26 -8.143 0.453 12.630 1.00 0.00 C ATOM 423 O ILE A 26 -8.629 -0.342 13.434 1.00 0.00 O ATOM 424 CB ILE A 26 -6.972 -1.013 10.977 1.00 0.00 C ATOM 425 CG1 ILE A 26 -7.941 -0.625 9.843 1.00 0.00 C ATOM 426 CG2 ILE A 26 -7.525 -2.232 11.729 1.00 0.00 C ATOM 427 CD1 ILE A 26 -7.372 0.545 9.021 1.00 0.00 C ATOM 0 H ILE A 26 -5.649 -1.151 13.108 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.496 1.046 11.395 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.000 -1.259 10.550 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.112 -1.484 9.194 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.907 -0.346 10.263 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.639 -3.066 11.036 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.835 -2.513 12.525 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.495 -1.984 12.161 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.070 0.804 8.225 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.225 1.408 9.670 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.417 0.252 8.584 1.00 0.00 H new ATOM 439 N CYS A 27 -8.730 1.605 12.303 1.00 0.00 N ATOM 440 CA CYS A 27 -10.012 2.009 12.885 1.00 0.00 C ATOM 441 C CYS A 27 -11.089 2.033 11.815 1.00 0.00 C ATOM 442 O CYS A 27 -10.888 2.604 10.752 1.00 0.00 O ATOM 443 CB CYS A 27 -9.884 3.408 13.496 1.00 0.00 C ATOM 444 SG CYS A 27 -11.531 4.070 13.865 1.00 0.00 S ATOM 0 H CYS A 27 -8.340 2.274 11.640 1.00 0.00 H new ATOM 0 HA CYS A 27 -10.286 1.291 13.658 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.287 3.364 14.407 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.362 4.070 12.805 1.00 0.00 H new ATOM 0 HG CYS A 27 -12.204 4.199 12.760 1.00 0.00 H new ATOM 449 N CYS A 28 -12.236 1.428 12.107 1.00 0.00 N ATOM 450 CA CYS A 28 -13.352 1.410 11.160 1.00 0.00 C ATOM 451 C CYS A 28 -12.848 1.282 9.719 1.00 0.00 C ATOM 452 O CYS A 28 -11.744 0.793 9.481 1.00 0.00 O ATOM 453 CB CYS A 28 -14.163 2.700 11.320 1.00 0.00 C ATOM 454 SG CYS A 28 -13.282 4.073 10.525 1.00 0.00 S ATOM 0 H CYS A 28 -12.419 0.945 12.987 1.00 0.00 H new ATOM 0 HA CYS A 28 -13.982 0.546 11.372 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -15.150 2.580 10.872 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -14.317 2.916 12.377 1.00 0.00 H new ATOM 0 HG CYS A 28 -12.001 3.855 10.577 1.00 0.00 H new ATOM 459 N THR A 29 -13.657 1.743 8.763 1.00 0.00 N ATOM 460 CA THR A 29 -13.284 1.696 7.347 1.00 0.00 C ATOM 461 C THR A 29 -13.396 3.085 6.716 1.00 0.00 C ATOM 462 O THR A 29 -13.141 3.257 5.524 1.00 0.00 O ATOM 463 CB THR A 29 -14.201 0.724 6.609 1.00 0.00 C ATOM 464 OG1 THR A 29 -15.528 1.236 6.610 1.00 0.00 O ATOM 465 CG2 THR A 29 -14.176 -0.628 7.317 1.00 0.00 C ATOM 0 H THR A 29 -14.574 2.153 8.943 1.00 0.00 H new ATOM 0 HA THR A 29 -12.251 1.358 7.268 1.00 0.00 H new ATOM 0 HB THR A 29 -13.859 0.604 5.581 1.00 0.00 H new ATOM 0 HG1 THR A 29 -16.119 0.615 6.135 1.00 0.00 H new ATOM 0 HG21 THR A 29 -14.830 -1.325 6.793 1.00 0.00 H new ATOM 0 HG22 THR A 29 -13.158 -1.018 7.321 1.00 0.00 H new ATOM 0 HG23 THR A 29 -14.522 -0.508 8.344 1.00 0.00 H new ATOM 473 N SER A 30 -13.785 4.069 7.522 1.00 0.00 N ATOM 474 CA SER A 30 -13.938 5.440 7.035 1.00 0.00 C ATOM 475 C SER A 30 -12.576 6.102 6.862 1.00 0.00 C ATOM 476 O SER A 30 -12.481 7.228 6.368 1.00 0.00 O ATOM 477 CB SER A 30 -14.783 6.257 8.012 1.00 0.00 C ATOM 478 OG SER A 30 -14.061 6.432 9.225 1.00 0.00 O ATOM 0 H SER A 30 -14.000 3.945 8.511 1.00 0.00 H new ATOM 0 HA SER A 30 -14.440 5.404 6.068 1.00 0.00 H new ATOM 0 HB2 SER A 30 -15.027 7.226 7.577 1.00 0.00 H new ATOM 0 HB3 SER A 30 -15.727 5.749 8.207 1.00 0.00 H new ATOM 0 HG SER A 30 -13.633 5.587 9.476 1.00 0.00 H new ATOM 484 N GLU A 31 -11.530 5.401 7.295 1.00 0.00 N ATOM 485 CA GLU A 31 -10.164 5.919 7.210 1.00 0.00 C ATOM 486 C GLU A 31 -9.573 5.625 5.837 1.00 0.00 C ATOM 487 O GLU A 31 -8.424 5.969 5.555 1.00 0.00 O ATOM 488 CB GLU A 31 -9.273 5.300 8.306 1.00 0.00 C ATOM 489 CG GLU A 31 -10.123 4.915 9.515 1.00 0.00 C ATOM 490 CD GLU A 31 -10.804 6.142 10.109 1.00 0.00 C ATOM 491 OE1 GLU A 31 -11.407 6.887 9.353 1.00 0.00 O ATOM 492 OE2 GLU A 31 -10.718 6.314 11.313 1.00 0.00 O ATOM 0 H GLU A 31 -11.601 4.472 7.709 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.201 6.998 7.361 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.761 4.420 7.916 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.503 6.011 8.604 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.875 4.184 9.219 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.496 4.440 10.270 1.00 0.00 H new ATOM 499 N VAL A 32 -10.372 5.006 4.974 1.00 0.00 N ATOM 500 CA VAL A 32 -9.915 4.701 3.624 1.00 0.00 C ATOM 501 C VAL A 32 -9.175 5.916 3.039 1.00 0.00 C ATOM 502 O VAL A 32 -8.009 5.803 2.653 1.00 0.00 O ATOM 503 CB VAL A 32 -11.120 4.316 2.729 1.00 0.00 C ATOM 504 CG1 VAL A 32 -10.811 4.596 1.246 1.00 0.00 C ATOM 505 CG2 VAL A 32 -11.444 2.830 2.903 1.00 0.00 C ATOM 0 H VAL A 32 -11.326 4.709 5.181 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.228 3.856 3.660 1.00 0.00 H new ATOM 0 HB VAL A 32 -11.976 4.919 3.032 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -11.671 4.318 0.636 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -10.599 5.657 1.112 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -9.944 4.011 0.938 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -12.292 2.566 2.271 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -10.578 2.233 2.617 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -11.693 2.631 3.946 1.00 0.00 H new ATOM 515 N PRO A 33 -9.815 7.068 2.971 1.00 0.00 N ATOM 516 CA PRO A 33 -9.177 8.302 2.415 1.00 0.00 C ATOM 517 C PRO A 33 -7.911 8.680 3.180 1.00 0.00 C ATOM 518 O PRO A 33 -6.935 9.145 2.593 1.00 0.00 O ATOM 519 CB PRO A 33 -10.273 9.381 2.561 1.00 0.00 C ATOM 520 CG PRO A 33 -11.198 8.852 3.604 1.00 0.00 C ATOM 521 CD PRO A 33 -11.200 7.343 3.402 1.00 0.00 C ATOM 0 HA PRO A 33 -8.850 8.173 1.383 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -9.847 10.339 2.860 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -10.794 9.545 1.618 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -10.856 9.116 4.605 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.200 9.267 3.490 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.450 6.812 4.321 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.926 7.037 2.649 1.00 0.00 H new ATOM 529 N ILE A 34 -7.941 8.482 4.491 1.00 0.00 N ATOM 530 CA ILE A 34 -6.792 8.807 5.325 1.00 0.00 C ATOM 531 C ILE A 34 -5.604 7.923 4.970 1.00 0.00 C ATOM 532 O ILE A 34 -4.473 8.396 4.871 1.00 0.00 O ATOM 533 CB ILE A 34 -7.149 8.632 6.808 1.00 0.00 C ATOM 534 CG1 ILE A 34 -8.173 9.700 7.215 1.00 0.00 C ATOM 535 CG2 ILE A 34 -5.886 8.778 7.665 1.00 0.00 C ATOM 536 CD1 ILE A 34 -8.698 9.412 8.627 1.00 0.00 C ATOM 0 H ILE A 34 -8.741 8.101 4.996 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.519 9.846 5.144 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.575 7.641 6.963 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.713 10.688 7.184 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -9.001 9.711 6.506 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.144 8.653 8.717 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.160 8.017 7.376 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.455 9.767 7.512 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.424 10.175 8.908 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.176 8.432 8.645 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.868 9.424 9.333 1.00 0.00 H new ATOM 548 N ILE A 35 -5.865 6.634 4.792 1.00 0.00 N ATOM 549 CA ILE A 35 -4.805 5.692 4.464 1.00 0.00 C ATOM 550 C ILE A 35 -4.186 6.037 3.115 1.00 0.00 C ATOM 551 O ILE A 35 -2.967 6.031 2.964 1.00 0.00 O ATOM 552 CB ILE A 35 -5.372 4.269 4.421 1.00 0.00 C ATOM 553 CG1 ILE A 35 -5.800 3.847 5.830 1.00 0.00 C ATOM 554 CG2 ILE A 35 -4.300 3.302 3.909 1.00 0.00 C ATOM 555 CD1 ILE A 35 -6.632 2.564 5.744 1.00 0.00 C ATOM 0 H ILE A 35 -6.794 6.220 4.869 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.033 5.753 5.231 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.233 4.245 3.753 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.922 3.684 6.455 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.382 4.641 6.299 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.706 2.291 3.880 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.991 3.598 2.906 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.438 3.328 4.576 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.938 2.261 6.745 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.517 2.744 5.133 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.034 1.772 5.292 1.00 0.00 H new ATOM 567 N GLU A 36 -5.033 6.335 2.138 1.00 0.00 N ATOM 568 CA GLU A 36 -4.555 6.674 0.804 1.00 0.00 C ATOM 569 C GLU A 36 -3.837 8.019 0.817 1.00 0.00 C ATOM 570 O GLU A 36 -2.891 8.237 0.060 1.00 0.00 O ATOM 571 CB GLU A 36 -5.732 6.731 -0.168 1.00 0.00 C ATOM 572 CG GLU A 36 -6.367 5.344 -0.280 1.00 0.00 C ATOM 573 CD GLU A 36 -7.581 5.399 -1.202 1.00 0.00 C ATOM 574 OE1 GLU A 36 -7.833 6.459 -1.751 1.00 0.00 O ATOM 575 OE2 GLU A 36 -8.237 4.381 -1.346 1.00 0.00 O ATOM 0 H GLU A 36 -6.048 6.349 2.243 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.852 5.905 0.482 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.470 7.454 0.180 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.393 7.068 -1.148 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.638 4.632 -0.667 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.665 4.991 0.707 1.00 0.00 H new ATOM 582 N ASN A 37 -4.300 8.918 1.677 1.00 0.00 N ATOM 583 CA ASN A 37 -3.704 10.243 1.779 1.00 0.00 C ATOM 584 C ASN A 37 -2.251 10.149 2.226 1.00 0.00 C ATOM 585 O ASN A 37 -1.396 10.891 1.741 1.00 0.00 O ATOM 586 CB ASN A 37 -4.488 11.097 2.781 1.00 0.00 C ATOM 587 CG ASN A 37 -3.853 12.478 2.902 1.00 0.00 C ATOM 588 OD1 ASN A 37 -3.324 13.007 1.924 1.00 0.00 O ATOM 589 ND2 ASN A 37 -3.874 13.099 4.051 1.00 0.00 N ATOM 0 H ASN A 37 -5.082 8.754 2.311 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.741 10.708 0.794 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.524 11.192 2.457 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.502 10.608 3.755 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -3.452 14.023 4.139 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -4.313 12.660 4.860 1.00 0.00 H new ATOM 596 N ILE A 38 -1.974 9.246 3.158 1.00 0.00 N ATOM 597 CA ILE A 38 -0.617 9.089 3.665 1.00 0.00 C ATOM 598 C ILE A 38 0.323 8.647 2.547 1.00 0.00 C ATOM 599 O ILE A 38 1.415 9.192 2.386 1.00 0.00 O ATOM 600 CB ILE A 38 -0.607 8.044 4.791 1.00 0.00 C ATOM 601 CG1 ILE A 38 -1.402 8.571 6.008 1.00 0.00 C ATOM 602 CG2 ILE A 38 0.841 7.734 5.198 1.00 0.00 C ATOM 603 CD1 ILE A 38 -0.528 9.468 6.897 1.00 0.00 C ATOM 0 H ILE A 38 -2.662 8.618 3.574 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.273 10.048 4.052 1.00 0.00 H new ATOM 0 HB ILE A 38 -1.079 7.128 4.434 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.270 9.132 5.663 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.777 7.731 6.592 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.844 6.992 5.997 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.385 7.343 4.338 1.00 0.00 H new ATOM 0 HG23 ILE A 38 1.324 8.646 5.548 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.115 9.823 7.744 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.326 8.898 7.261 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.175 10.321 6.318 1.00 0.00 H new ATOM 615 N LEU A 39 -0.112 7.667 1.767 1.00 0.00 N ATOM 616 CA LEU A 39 0.695 7.176 0.658 1.00 0.00 C ATOM 617 C LEU A 39 0.858 8.261 -0.401 1.00 0.00 C ATOM 618 O LEU A 39 1.923 8.400 -1.003 1.00 0.00 O ATOM 619 CB LEU A 39 0.044 5.923 0.050 1.00 0.00 C ATOM 620 CG LEU A 39 0.473 4.679 0.837 1.00 0.00 C ATOM 621 CD1 LEU A 39 0.152 4.860 2.321 1.00 0.00 C ATOM 622 CD2 LEU A 39 -0.279 3.466 0.295 1.00 0.00 C ATOM 0 H LEU A 39 -1.011 7.199 1.880 1.00 0.00 H new ATOM 0 HA LEU A 39 1.684 6.911 1.031 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.041 6.020 0.070 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.336 5.822 -0.995 1.00 0.00 H new ATOM 0 HG LEU A 39 1.547 4.531 0.725 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.461 3.971 2.871 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.687 5.728 2.706 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.920 5.010 2.446 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.019 2.576 0.849 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.352 3.622 0.410 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.042 3.333 -0.761 1.00 0.00 H new ATOM 634 N LYS A 40 -0.206 9.018 -0.629 1.00 0.00 N ATOM 635 CA LYS A 40 -0.170 10.077 -1.628 1.00 0.00 C ATOM 636 C LYS A 40 0.941 11.071 -1.305 1.00 0.00 C ATOM 637 O LYS A 40 1.631 11.555 -2.201 1.00 0.00 O ATOM 638 CB LYS A 40 -1.516 10.805 -1.662 1.00 0.00 C ATOM 639 CG LYS A 40 -1.514 11.831 -2.798 1.00 0.00 C ATOM 640 CD LYS A 40 -2.876 12.519 -2.866 1.00 0.00 C ATOM 641 CE LYS A 40 -2.878 13.533 -4.011 1.00 0.00 C ATOM 642 NZ LYS A 40 -4.196 14.224 -4.062 1.00 0.00 N ATOM 0 H LYS A 40 -1.097 8.921 -0.141 1.00 0.00 H new ATOM 0 HA LYS A 40 0.026 9.631 -2.603 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.325 10.089 -1.806 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.696 11.302 -0.709 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.729 12.570 -2.634 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.295 11.339 -3.746 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.662 11.779 -3.020 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.090 13.020 -1.922 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.079 14.261 -3.867 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.683 13.029 -4.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.197 14.913 -4.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.949 13.524 -4.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.364 14.718 -3.162 1.00 0.00 H new ATOM 656 N SER A 41 1.114 11.363 -0.022 1.00 0.00 N ATOM 657 CA SER A 41 2.152 12.291 0.405 1.00 0.00 C ATOM 658 C SER A 41 3.532 11.759 0.034 1.00 0.00 C ATOM 659 O SER A 41 4.418 12.520 -0.355 1.00 0.00 O ATOM 660 CB SER A 41 2.069 12.511 1.916 1.00 0.00 C ATOM 661 OG SER A 41 3.062 13.450 2.307 1.00 0.00 O ATOM 0 H SER A 41 0.553 10.974 0.736 1.00 0.00 H new ATOM 0 HA SER A 41 1.996 13.242 -0.105 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.079 12.876 2.188 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.217 11.568 2.442 1.00 0.00 H new ATOM 0 HG SER A 41 3.012 13.595 3.275 1.00 0.00 H new ATOM 667 N LEU A 42 3.707 10.449 0.165 1.00 0.00 N ATOM 668 CA LEU A 42 4.983 9.821 -0.154 1.00 0.00 C ATOM 669 C LEU A 42 5.226 9.838 -1.658 1.00 0.00 C ATOM 670 O LEU A 42 4.296 9.701 -2.452 1.00 0.00 O ATOM 671 CB LEU A 42 4.992 8.376 0.348 1.00 0.00 C ATOM 672 CG LEU A 42 4.705 8.347 1.854 1.00 0.00 C ATOM 673 CD1 LEU A 42 4.645 6.892 2.327 1.00 0.00 C ATOM 674 CD2 LEU A 42 5.813 9.094 2.617 1.00 0.00 C ATOM 0 H LEU A 42 2.986 9.804 0.488 1.00 0.00 H new ATOM 0 HA LEU A 42 5.777 10.383 0.338 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.243 7.791 -0.186 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.959 7.917 0.144 1.00 0.00 H new ATOM 0 HG LEU A 42 3.751 8.837 2.049 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.441 6.866 3.397 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.852 6.368 1.793 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.599 6.405 2.127 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.600 9.068 3.686 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.773 8.614 2.426 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.852 10.130 2.280 1.00 0.00 H new ATOM 686 N ASP A 43 6.490 10.011 -2.043 1.00 0.00 N ATOM 687 CA ASP A 43 6.865 10.044 -3.455 1.00 0.00 C ATOM 688 C ASP A 43 7.457 8.704 -3.876 1.00 0.00 C ATOM 689 O ASP A 43 8.129 8.037 -3.088 1.00 0.00 O ATOM 690 CB ASP A 43 7.888 11.156 -3.700 1.00 0.00 C ATOM 691 CG ASP A 43 9.166 10.873 -2.915 1.00 0.00 C ATOM 692 OD1 ASP A 43 9.153 9.960 -2.107 1.00 0.00 O ATOM 693 OD2 ASP A 43 10.140 11.576 -3.136 1.00 0.00 O ATOM 0 H ASP A 43 7.270 10.130 -1.397 1.00 0.00 H new ATOM 0 HA ASP A 43 5.971 10.240 -4.047 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.113 11.226 -4.764 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.472 12.117 -3.398 1.00 0.00 H new ATOM 698 N GLY A 44 7.202 8.319 -5.123 1.00 0.00 N ATOM 699 CA GLY A 44 7.705 7.053 -5.657 1.00 0.00 C ATOM 700 C GLY A 44 6.590 6.016 -5.729 1.00 0.00 C ATOM 701 O GLY A 44 6.677 5.051 -6.490 1.00 0.00 O ATOM 0 H GLY A 44 6.650 8.865 -5.785 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.124 7.213 -6.650 1.00 0.00 H new ATOM 0 HA3 GLY A 44 8.513 6.682 -5.026 1.00 0.00 H new ATOM 705 N VAL A 45 5.536 6.221 -4.941 1.00 0.00 N ATOM 706 CA VAL A 45 4.412 5.292 -4.940 1.00 0.00 C ATOM 707 C VAL A 45 3.631 5.397 -6.245 1.00 0.00 C ATOM 708 O VAL A 45 3.289 6.491 -6.691 1.00 0.00 O ATOM 709 CB VAL A 45 3.482 5.595 -3.767 1.00 0.00 C ATOM 710 CG1 VAL A 45 4.283 5.580 -2.464 1.00 0.00 C ATOM 711 CG2 VAL A 45 2.855 6.977 -3.963 1.00 0.00 C ATOM 0 H VAL A 45 5.438 7.011 -4.304 1.00 0.00 H new ATOM 0 HA VAL A 45 4.804 4.280 -4.841 1.00 0.00 H new ATOM 0 HB VAL A 45 2.697 4.840 -3.719 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.620 5.796 -1.627 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.734 4.597 -2.325 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.067 6.336 -2.510 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.190 7.197 -3.128 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.642 7.730 -4.009 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.286 6.990 -4.892 1.00 0.00 H new ATOM 721 N LYS A 46 3.357 4.249 -6.857 1.00 0.00 N ATOM 722 CA LYS A 46 2.619 4.214 -8.116 1.00 0.00 C ATOM 723 C LYS A 46 1.141 3.935 -7.870 1.00 0.00 C ATOM 724 O LYS A 46 0.270 4.641 -8.380 1.00 0.00 O ATOM 725 CB LYS A 46 3.201 3.121 -9.021 1.00 0.00 C ATOM 726 CG LYS A 46 4.624 3.521 -9.507 1.00 0.00 C ATOM 727 CD LYS A 46 4.674 3.620 -11.042 1.00 0.00 C ATOM 728 CE LYS A 46 3.966 4.898 -11.491 1.00 0.00 C ATOM 729 NZ LYS A 46 4.105 5.043 -12.965 1.00 0.00 N ATOM 0 H LYS A 46 3.634 3.333 -6.503 1.00 0.00 H new ATOM 0 HA LYS A 46 2.714 5.186 -8.600 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.247 2.177 -8.478 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.547 2.964 -9.879 1.00 0.00 H new ATOM 0 HG2 LYS A 46 4.907 4.478 -9.068 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.350 2.785 -9.162 1.00 0.00 H new ATOM 0 HD2 LYS A 46 5.709 3.625 -11.384 1.00 0.00 H new ATOM 0 HD3 LYS A 46 4.195 2.749 -11.490 1.00 0.00 H new ATOM 0 HE2 LYS A 46 2.912 4.860 -11.215 1.00 0.00 H new ATOM 0 HE3 LYS A 46 4.397 5.763 -10.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 3.625 5.912 -13.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 5.113 5.097 -13.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 3.675 4.222 -13.437 1.00 0.00 H new ATOM 743 N GLU A 47 0.865 2.900 -7.087 1.00 0.00 N ATOM 744 CA GLU A 47 -0.512 2.535 -6.782 1.00 0.00 C ATOM 745 C GLU A 47 -0.578 1.734 -5.489 1.00 0.00 C ATOM 746 O GLU A 47 0.432 1.216 -5.012 1.00 0.00 O ATOM 747 CB GLU A 47 -1.101 1.712 -7.927 1.00 0.00 C ATOM 748 CG GLU A 47 -0.140 0.578 -8.288 1.00 0.00 C ATOM 749 CD GLU A 47 -0.734 -0.272 -9.405 1.00 0.00 C ATOM 750 OE1 GLU A 47 -1.947 -0.402 -9.444 1.00 0.00 O ATOM 751 OE2 GLU A 47 0.032 -0.782 -10.206 1.00 0.00 O ATOM 0 H GLU A 47 1.570 2.303 -6.655 1.00 0.00 H new ATOM 0 HA GLU A 47 -1.092 3.450 -6.659 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.069 1.304 -7.635 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.272 2.348 -8.795 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.819 0.989 -8.603 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.051 -0.041 -7.411 1.00 0.00 H new ATOM 758 N TYR A 48 -1.777 1.642 -4.930 1.00 0.00 N ATOM 759 CA TYR A 48 -1.984 0.906 -3.689 1.00 0.00 C ATOM 760 C TYR A 48 -3.436 0.471 -3.551 1.00 0.00 C ATOM 761 O TYR A 48 -4.320 0.997 -4.226 1.00 0.00 O ATOM 762 CB TYR A 48 -1.572 1.773 -2.489 1.00 0.00 C ATOM 763 CG TYR A 48 -2.053 3.190 -2.706 1.00 0.00 C ATOM 764 CD1 TYR A 48 -3.423 3.486 -2.673 1.00 0.00 C ATOM 765 CD2 TYR A 48 -1.125 4.210 -2.962 1.00 0.00 C ATOM 766 CE1 TYR A 48 -3.861 4.798 -2.889 1.00 0.00 C ATOM 767 CE2 TYR A 48 -1.566 5.520 -3.181 1.00 0.00 C ATOM 768 CZ TYR A 48 -2.934 5.814 -3.145 1.00 0.00 C ATOM 769 OH TYR A 48 -3.370 7.105 -3.361 1.00 0.00 O ATOM 0 H TYR A 48 -2.620 2.067 -5.315 1.00 0.00 H new ATOM 0 HA TYR A 48 -1.362 0.011 -3.712 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.998 1.369 -1.571 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -0.489 1.759 -2.371 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -4.140 2.702 -2.481 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.069 3.984 -2.990 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -4.916 5.026 -2.858 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.850 6.305 -3.378 1.00 0.00 H new ATOM 0 HH TYR A 48 -2.599 7.688 -3.523 1.00 0.00 H new ATOM 779 N SER A 49 -3.673 -0.490 -2.664 1.00 0.00 N ATOM 780 CA SER A 49 -5.023 -0.994 -2.428 1.00 0.00 C ATOM 781 C SER A 49 -5.205 -1.341 -0.954 1.00 0.00 C ATOM 782 O SER A 49 -4.328 -1.940 -0.334 1.00 0.00 O ATOM 783 CB SER A 49 -5.271 -2.239 -3.284 1.00 0.00 C ATOM 784 OG SER A 49 -6.671 -2.434 -3.429 1.00 0.00 O ATOM 0 H SER A 49 -2.951 -0.935 -2.098 1.00 0.00 H new ATOM 0 HA SER A 49 -5.739 -0.219 -2.702 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.805 -2.121 -4.262 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.816 -3.113 -2.817 1.00 0.00 H new ATOM 0 HG SER A 49 -6.835 -3.229 -3.978 1.00 0.00 H new ATOM 790 N VAL A 50 -6.359 -0.968 -0.397 1.00 0.00 N ATOM 791 CA VAL A 50 -6.658 -1.252 1.004 1.00 0.00 C ATOM 792 C VAL A 50 -7.776 -2.277 1.100 1.00 0.00 C ATOM 793 O VAL A 50 -8.882 -2.051 0.608 1.00 0.00 O ATOM 794 CB VAL A 50 -7.090 0.032 1.711 1.00 0.00 C ATOM 795 CG1 VAL A 50 -7.344 -0.260 3.191 1.00 0.00 C ATOM 796 CG2 VAL A 50 -5.985 1.079 1.576 1.00 0.00 C ATOM 0 H VAL A 50 -7.098 -0.471 -0.894 1.00 0.00 H new ATOM 0 HA VAL A 50 -5.762 -1.649 1.481 1.00 0.00 H new ATOM 0 HB VAL A 50 -8.006 0.409 1.257 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.652 0.656 3.695 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -8.131 -1.008 3.284 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -6.430 -0.637 3.650 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -6.290 1.997 2.079 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -5.069 0.702 2.031 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -5.807 1.286 0.521 1.00 0.00 H new ATOM 806 N ILE A 51 -7.480 -3.405 1.737 1.00 0.00 N ATOM 807 CA ILE A 51 -8.466 -4.467 1.900 1.00 0.00 C ATOM 808 C ILE A 51 -8.889 -4.564 3.362 1.00 0.00 C ATOM 809 O ILE A 51 -8.098 -4.950 4.226 1.00 0.00 O ATOM 810 CB ILE A 51 -7.863 -5.804 1.449 1.00 0.00 C ATOM 811 CG1 ILE A 51 -7.343 -5.677 0.016 1.00 0.00 C ATOM 812 CG2 ILE A 51 -8.938 -6.892 1.482 1.00 0.00 C ATOM 813 CD1 ILE A 51 -6.535 -6.926 -0.349 1.00 0.00 C ATOM 0 H ILE A 51 -6.568 -3.607 2.148 1.00 0.00 H new ATOM 0 HA ILE A 51 -9.340 -4.239 1.290 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.046 -6.067 2.121 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -8.177 -5.556 -0.675 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.720 -4.788 -0.078 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.506 -7.840 1.161 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -9.322 -6.993 2.497 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -9.753 -6.619 0.811 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -6.165 -6.834 -1.370 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.692 -7.027 0.335 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -7.172 -7.807 -0.272 1.00 0.00 H new ATOM 825 N VAL A 52 -10.149 -4.237 3.625 1.00 0.00 N ATOM 826 CA VAL A 52 -10.696 -4.313 4.971 1.00 0.00 C ATOM 827 C VAL A 52 -10.936 -5.775 5.381 1.00 0.00 C ATOM 828 O VAL A 52 -10.608 -6.164 6.504 1.00 0.00 O ATOM 829 CB VAL A 52 -12.023 -3.531 5.050 1.00 0.00 C ATOM 830 CG1 VAL A 52 -12.818 -3.948 6.298 1.00 0.00 C ATOM 831 CG2 VAL A 52 -11.737 -2.032 5.098 1.00 0.00 C ATOM 0 H VAL A 52 -10.812 -3.916 2.920 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.973 -3.871 5.656 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.616 -3.759 4.164 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.752 -3.387 6.339 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -13.037 -5.015 6.250 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -12.229 -3.738 7.191 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -12.677 -1.484 5.154 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.132 -1.805 5.976 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -11.197 -1.736 4.199 1.00 0.00 H new ATOM 841 N PRO A 53 -11.526 -6.584 4.519 1.00 0.00 N ATOM 842 CA PRO A 53 -11.835 -8.013 4.850 1.00 0.00 C ATOM 843 C PRO A 53 -10.578 -8.853 5.058 1.00 0.00 C ATOM 844 O PRO A 53 -10.639 -9.958 5.594 1.00 0.00 O ATOM 845 CB PRO A 53 -12.655 -8.505 3.641 1.00 0.00 C ATOM 846 CG PRO A 53 -12.270 -7.605 2.513 1.00 0.00 C ATOM 847 CD PRO A 53 -11.974 -6.249 3.143 1.00 0.00 C ATOM 0 HA PRO A 53 -12.375 -8.104 5.792 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -12.429 -9.546 3.409 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -13.725 -8.449 3.842 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -11.397 -7.990 1.987 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -13.075 -7.529 1.782 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -11.202 -5.712 2.591 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -12.859 -5.612 3.155 1.00 0.00 H new ATOM 855 N SER A 54 -9.439 -8.322 4.623 1.00 0.00 N ATOM 856 CA SER A 54 -8.162 -9.025 4.753 1.00 0.00 C ATOM 857 C SER A 54 -7.230 -8.273 5.696 1.00 0.00 C ATOM 858 O SER A 54 -6.116 -8.722 5.967 1.00 0.00 O ATOM 859 CB SER A 54 -7.510 -9.158 3.379 1.00 0.00 C ATOM 860 OG SER A 54 -6.467 -10.119 3.448 1.00 0.00 O ATOM 0 H SER A 54 -9.372 -7.407 4.177 1.00 0.00 H new ATOM 0 HA SER A 54 -8.348 -10.016 5.167 1.00 0.00 H new ATOM 0 HB2 SER A 54 -8.251 -9.461 2.639 1.00 0.00 H new ATOM 0 HB3 SER A 54 -7.113 -8.195 3.057 1.00 0.00 H new ATOM 0 HG SER A 54 -6.070 -10.107 4.344 1.00 0.00 H new ATOM 866 N ARG A 55 -7.688 -7.129 6.194 1.00 0.00 N ATOM 867 CA ARG A 55 -6.879 -6.329 7.109 1.00 0.00 C ATOM 868 C ARG A 55 -5.437 -6.237 6.619 1.00 0.00 C ATOM 869 O ARG A 55 -4.510 -6.083 7.415 1.00 0.00 O ATOM 870 CB ARG A 55 -6.898 -6.954 8.502 1.00 0.00 C ATOM 871 CG ARG A 55 -8.273 -6.752 9.136 1.00 0.00 C ATOM 872 CD ARG A 55 -8.311 -7.440 10.500 1.00 0.00 C ATOM 873 NE ARG A 55 -9.603 -7.209 11.139 1.00 0.00 N ATOM 874 CZ ARG A 55 -10.650 -7.985 10.877 1.00 0.00 C ATOM 875 NH1 ARG A 55 -10.536 -8.969 10.027 1.00 0.00 N ATOM 876 NH2 ARG A 55 -11.793 -7.760 11.466 1.00 0.00 N ATOM 0 H ARG A 55 -8.606 -6.737 5.983 1.00 0.00 H new ATOM 0 HA ARG A 55 -7.303 -5.325 7.149 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -6.669 -8.018 8.437 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.128 -6.500 9.126 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.481 -5.688 9.248 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.048 -7.162 8.488 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.140 -8.510 10.382 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.510 -7.057 11.132 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.704 -6.438 11.799 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.644 -9.142 9.564 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.339 -9.565 9.826 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.883 -6.989 12.127 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.596 -8.356 11.265 1.00 0.00 H new ATOM 890 N THR A 56 -5.257 -6.339 5.304 1.00 0.00 N ATOM 891 CA THR A 56 -3.926 -6.272 4.701 1.00 0.00 C ATOM 892 C THR A 56 -3.852 -5.104 3.727 1.00 0.00 C ATOM 893 O THR A 56 -4.746 -4.910 2.904 1.00 0.00 O ATOM 894 CB THR A 56 -3.621 -7.571 3.955 1.00 0.00 C ATOM 895 OG1 THR A 56 -3.692 -8.663 4.860 1.00 0.00 O ATOM 896 CG2 THR A 56 -2.219 -7.495 3.350 1.00 0.00 C ATOM 0 H THR A 56 -6.016 -6.468 4.635 1.00 0.00 H new ATOM 0 HA THR A 56 -3.192 -6.130 5.494 1.00 0.00 H new ATOM 0 HB THR A 56 -4.350 -7.714 3.158 1.00 0.00 H new ATOM 0 HG1 THR A 56 -4.626 -8.818 5.113 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.002 -8.421 2.818 1.00 0.00 H new ATOM 0 HG22 THR A 56 -2.168 -6.657 2.655 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.487 -7.353 4.145 1.00 0.00 H new ATOM 904 N VAL A 57 -2.775 -4.326 3.826 1.00 0.00 N ATOM 905 CA VAL A 57 -2.582 -3.170 2.952 1.00 0.00 C ATOM 906 C VAL A 57 -1.457 -3.457 1.966 1.00 0.00 C ATOM 907 O VAL A 57 -0.356 -3.843 2.358 1.00 0.00 O ATOM 908 CB VAL A 57 -2.225 -1.937 3.791 1.00 0.00 C ATOM 909 CG1 VAL A 57 -1.825 -0.778 2.871 1.00 0.00 C ATOM 910 CG2 VAL A 57 -3.437 -1.525 4.627 1.00 0.00 C ATOM 0 H VAL A 57 -2.025 -4.475 4.501 1.00 0.00 H new ATOM 0 HA VAL A 57 -3.505 -2.978 2.405 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.389 -2.179 4.447 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.573 0.095 3.474 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.961 -1.069 2.274 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -2.657 -0.534 2.210 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -3.186 -0.649 5.224 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.271 -1.287 3.966 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.720 -2.345 5.287 1.00 0.00 H new ATOM 920 N ILE A 58 -1.745 -3.259 0.680 1.00 0.00 N ATOM 921 CA ILE A 58 -0.757 -3.492 -0.372 1.00 0.00 C ATOM 922 C ILE A 58 -0.436 -2.190 -1.088 1.00 0.00 C ATOM 923 O ILE A 58 -1.335 -1.467 -1.515 1.00 0.00 O ATOM 924 CB ILE A 58 -1.302 -4.497 -1.382 1.00 0.00 C ATOM 925 CG1 ILE A 58 -1.630 -5.806 -0.664 1.00 0.00 C ATOM 926 CG2 ILE A 58 -0.240 -4.756 -2.455 1.00 0.00 C ATOM 927 CD1 ILE A 58 -2.385 -6.729 -1.618 1.00 0.00 C ATOM 0 H ILE A 58 -2.653 -2.938 0.342 1.00 0.00 H new ATOM 0 HA ILE A 58 0.151 -3.886 0.085 1.00 0.00 H new ATOM 0 HB ILE A 58 -2.205 -4.101 -1.848 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -0.713 -6.287 -0.324 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.233 -5.607 0.222 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -0.623 -5.474 -3.180 1.00 0.00 H new ATOM 0 HG22 ILE A 58 0.001 -3.821 -2.962 1.00 0.00 H new ATOM 0 HG23 ILE A 58 0.659 -5.157 -1.988 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -2.621 -7.664 -1.109 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -3.309 -6.246 -1.936 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -1.765 -6.937 -2.490 1.00 0.00 H new ATOM 939 N VAL A 59 0.855 -1.900 -1.220 1.00 0.00 N ATOM 940 CA VAL A 59 1.305 -0.682 -1.892 1.00 0.00 C ATOM 941 C VAL A 59 2.481 -0.987 -2.810 1.00 0.00 C ATOM 942 O VAL A 59 3.441 -1.643 -2.412 1.00 0.00 O ATOM 943 CB VAL A 59 1.710 0.376 -0.857 1.00 0.00 C ATOM 944 CG1 VAL A 59 2.683 -0.239 0.143 1.00 0.00 C ATOM 945 CG2 VAL A 59 2.381 1.568 -1.553 1.00 0.00 C ATOM 0 H VAL A 59 1.609 -2.491 -0.871 1.00 0.00 H new ATOM 0 HA VAL A 59 0.482 -0.294 -2.492 1.00 0.00 H new ATOM 0 HB VAL A 59 0.817 0.724 -0.337 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.971 0.512 0.879 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.204 -1.077 0.649 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.570 -0.592 -0.383 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.664 2.312 -0.808 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.271 1.227 -2.081 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.685 2.013 -2.264 1.00 0.00 H new ATOM 955 N VAL A 60 2.400 -0.488 -4.042 1.00 0.00 N ATOM 956 CA VAL A 60 3.466 -0.690 -5.020 1.00 0.00 C ATOM 957 C VAL A 60 4.287 0.585 -5.163 1.00 0.00 C ATOM 958 O VAL A 60 3.753 1.648 -5.478 1.00 0.00 O ATOM 959 CB VAL A 60 2.867 -1.070 -6.374 1.00 0.00 C ATOM 960 CG1 VAL A 60 3.989 -1.495 -7.323 1.00 0.00 C ATOM 961 CG2 VAL A 60 1.887 -2.231 -6.190 1.00 0.00 C ATOM 0 H VAL A 60 1.610 0.057 -4.386 1.00 0.00 H new ATOM 0 HA VAL A 60 4.113 -1.497 -4.676 1.00 0.00 H new ATOM 0 HB VAL A 60 2.340 -0.213 -6.793 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.565 -1.767 -8.290 1.00 0.00 H new ATOM 0 HG12 VAL A 60 4.688 -0.669 -7.453 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.515 -2.353 -6.904 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.459 -2.503 -7.155 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.414 -3.089 -5.772 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.089 -1.929 -5.512 1.00 0.00 H new ATOM 971 N HIS A 61 5.588 0.469 -4.925 1.00 0.00 N ATOM 972 CA HIS A 61 6.485 1.617 -5.021 1.00 0.00 C ATOM 973 C HIS A 61 7.890 1.159 -5.395 1.00 0.00 C ATOM 974 O HIS A 61 8.227 -0.017 -5.258 1.00 0.00 O ATOM 975 CB HIS A 61 6.532 2.353 -3.683 1.00 0.00 C ATOM 976 CG HIS A 61 7.125 1.455 -2.633 1.00 0.00 C ATOM 977 ND1 HIS A 61 8.432 1.595 -2.193 1.00 0.00 N ATOM 978 CD2 HIS A 61 6.600 0.409 -1.918 1.00 0.00 C ATOM 979 CE1 HIS A 61 8.645 0.658 -1.254 1.00 0.00 C ATOM 980 NE2 HIS A 61 7.560 -0.093 -1.047 1.00 0.00 N ATOM 0 H HIS A 61 6.045 -0.405 -4.665 1.00 0.00 H new ATOM 0 HA HIS A 61 6.110 2.288 -5.793 1.00 0.00 H new ATOM 0 HB2 HIS A 61 7.127 3.261 -3.777 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.528 2.659 -3.389 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.593 0.032 -2.017 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.580 0.528 -0.730 1.00 0.00 H new ATOM 0 HE2 HIS A 61 7.458 -0.868 -0.391 1.00 0.00 H new ATOM 989 N ASP A 62 8.708 2.097 -5.863 1.00 0.00 N ATOM 990 CA ASP A 62 10.080 1.777 -6.249 1.00 0.00 C ATOM 991 C ASP A 62 10.990 1.840 -5.028 1.00 0.00 C ATOM 992 O ASP A 62 11.193 2.907 -4.447 1.00 0.00 O ATOM 993 CB ASP A 62 10.569 2.767 -7.310 1.00 0.00 C ATOM 994 CG ASP A 62 11.808 2.220 -8.012 1.00 0.00 C ATOM 995 OD1 ASP A 62 12.450 1.349 -7.448 1.00 0.00 O ATOM 996 OD2 ASP A 62 12.097 2.680 -9.105 1.00 0.00 O ATOM 0 H ASP A 62 8.449 3.076 -5.984 1.00 0.00 H new ATOM 0 HA ASP A 62 10.105 0.769 -6.663 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.780 2.949 -8.039 1.00 0.00 H new ATOM 0 HB3 ASP A 62 10.799 3.725 -6.845 1.00 0.00 H new ATOM 1001 N SER A 63 11.531 0.691 -4.645 1.00 0.00 N ATOM 1002 CA SER A 63 12.406 0.624 -3.486 1.00 0.00 C ATOM 1003 C SER A 63 13.511 1.667 -3.602 1.00 0.00 C ATOM 1004 O SER A 63 13.981 2.198 -2.596 1.00 0.00 O ATOM 1005 CB SER A 63 13.027 -0.768 -3.383 1.00 0.00 C ATOM 1006 OG SER A 63 13.896 -0.979 -4.489 1.00 0.00 O ATOM 0 H SER A 63 11.380 -0.200 -5.117 1.00 0.00 H new ATOM 0 HA SER A 63 11.818 0.825 -2.591 1.00 0.00 H new ATOM 0 HB2 SER A 63 13.580 -0.864 -2.448 1.00 0.00 H new ATOM 0 HB3 SER A 63 12.245 -1.527 -3.370 1.00 0.00 H new ATOM 0 HG SER A 63 14.297 -1.871 -4.424 1.00 0.00 H new ATOM 1012 N LEU A 64 13.921 1.958 -4.830 1.00 0.00 N ATOM 1013 CA LEU A 64 14.973 2.945 -5.048 1.00 0.00 C ATOM 1014 C LEU A 64 14.505 4.339 -4.642 1.00 0.00 C ATOM 1015 O LEU A 64 15.166 5.024 -3.863 1.00 0.00 O ATOM 1016 CB LEU A 64 15.381 2.953 -6.527 1.00 0.00 C ATOM 1017 CG LEU A 64 16.438 4.043 -6.788 1.00 0.00 C ATOM 1018 CD1 LEU A 64 17.655 3.828 -5.875 1.00 0.00 C ATOM 1019 CD2 LEU A 64 16.870 3.984 -8.258 1.00 0.00 C ATOM 0 H LEU A 64 13.549 1.533 -5.679 1.00 0.00 H new ATOM 0 HA LEU A 64 15.830 2.672 -4.431 1.00 0.00 H new ATOM 0 HB2 LEU A 64 15.779 1.977 -6.806 1.00 0.00 H new ATOM 0 HB3 LEU A 64 14.505 3.130 -7.151 1.00 0.00 H new ATOM 0 HG LEU A 64 16.010 5.022 -6.572 1.00 0.00 H new ATOM 0 HD11 LEU A 64 18.396 4.604 -6.068 1.00 0.00 H new ATOM 0 HD12 LEU A 64 17.341 3.877 -4.832 1.00 0.00 H new ATOM 0 HD13 LEU A 64 18.093 2.850 -6.076 1.00 0.00 H new ATOM 0 HD21 LEU A 64 17.618 4.753 -8.449 1.00 0.00 H new ATOM 0 HD22 LEU A 64 17.295 3.004 -8.473 1.00 0.00 H new ATOM 0 HD23 LEU A 64 16.004 4.153 -8.899 1.00 0.00 H new ATOM 1031 N LEU A 65 13.369 4.761 -5.192 1.00 0.00 N ATOM 1032 CA LEU A 65 12.837 6.087 -4.897 1.00 0.00 C ATOM 1033 C LEU A 65 12.428 6.187 -3.436 1.00 0.00 C ATOM 1034 O LEU A 65 12.707 7.183 -2.767 1.00 0.00 O ATOM 1035 CB LEU A 65 11.623 6.368 -5.784 1.00 0.00 C ATOM 1036 CG LEU A 65 12.044 6.332 -7.264 1.00 0.00 C ATOM 1037 CD1 LEU A 65 10.802 6.486 -8.149 1.00 0.00 C ATOM 1038 CD2 LEU A 65 13.046 7.464 -7.566 1.00 0.00 C ATOM 0 H LEU A 65 12.804 4.209 -5.838 1.00 0.00 H new ATOM 0 HA LEU A 65 13.616 6.823 -5.096 1.00 0.00 H new ATOM 0 HB2 LEU A 65 10.846 5.627 -5.599 1.00 0.00 H new ATOM 0 HB3 LEU A 65 11.199 7.342 -5.540 1.00 0.00 H new ATOM 0 HG LEU A 65 12.527 5.377 -7.473 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.097 6.461 -9.198 1.00 0.00 H new ATOM 0 HD12 LEU A 65 10.108 5.670 -7.948 1.00 0.00 H new ATOM 0 HD13 LEU A 65 10.316 7.437 -7.932 1.00 0.00 H new ATOM 0 HD21 LEU A 65 13.334 7.425 -8.617 1.00 0.00 H new ATOM 0 HD22 LEU A 65 12.582 8.427 -7.353 1.00 0.00 H new ATOM 0 HD23 LEU A 65 13.932 7.342 -6.942 1.00 0.00 H new ATOM 1050 N ILE A 66 11.764 5.146 -2.946 1.00 0.00 N ATOM 1051 CA ILE A 66 11.312 5.118 -1.557 1.00 0.00 C ATOM 1052 C ILE A 66 11.324 3.694 -1.018 1.00 0.00 C ATOM 1053 O ILE A 66 10.878 2.764 -1.686 1.00 0.00 O ATOM 1054 CB ILE A 66 9.902 5.696 -1.457 1.00 0.00 C ATOM 1055 CG1 ILE A 66 9.471 5.723 0.009 1.00 0.00 C ATOM 1056 CG2 ILE A 66 8.936 4.826 -2.260 1.00 0.00 C ATOM 1057 CD1 ILE A 66 8.194 6.554 0.151 1.00 0.00 C ATOM 0 H ILE A 66 11.527 4.314 -3.486 1.00 0.00 H new ATOM 0 HA ILE A 66 11.994 5.723 -0.959 1.00 0.00 H new ATOM 0 HB ILE A 66 9.892 6.709 -1.858 1.00 0.00 H new ATOM 0 HG12 ILE A 66 9.299 4.708 0.367 1.00 0.00 H new ATOM 0 HG13 ILE A 66 10.264 6.148 0.624 1.00 0.00 H new ATOM 0 HG21 ILE A 66 7.930 5.239 -2.189 1.00 0.00 H new ATOM 0 HG22 ILE A 66 9.247 4.806 -3.305 1.00 0.00 H new ATOM 0 HG23 ILE A 66 8.942 3.812 -1.860 1.00 0.00 H new ATOM 0 HD11 ILE A 66 7.887 6.573 1.197 1.00 0.00 H new ATOM 0 HD12 ILE A 66 8.382 7.572 -0.191 1.00 0.00 H new ATOM 0 HD13 ILE A 66 7.402 6.110 -0.452 1.00 0.00 H new ATOM 1069 N SER A 67 11.838 3.534 0.198 1.00 0.00 N ATOM 1070 CA SER A 67 11.907 2.215 0.826 1.00 0.00 C ATOM 1071 C SER A 67 10.612 1.917 1.590 1.00 0.00 C ATOM 1072 O SER A 67 9.848 2.826 1.913 1.00 0.00 O ATOM 1073 CB SER A 67 13.120 2.154 1.777 1.00 0.00 C ATOM 1074 OG SER A 67 14.067 1.228 1.258 1.00 0.00 O ATOM 0 H SER A 67 12.211 4.294 0.766 1.00 0.00 H new ATOM 0 HA SER A 67 12.027 1.459 0.050 1.00 0.00 H new ATOM 0 HB2 SER A 67 13.572 3.141 1.875 1.00 0.00 H new ATOM 0 HB3 SER A 67 12.802 1.849 2.774 1.00 0.00 H new ATOM 0 HG SER A 67 14.843 1.184 1.855 1.00 0.00 H new ATOM 1080 N PRO A 68 10.365 0.666 1.887 1.00 0.00 N ATOM 1081 CA PRO A 68 9.146 0.242 2.642 1.00 0.00 C ATOM 1082 C PRO A 68 9.163 0.761 4.082 1.00 0.00 C ATOM 1083 O PRO A 68 8.117 0.932 4.705 1.00 0.00 O ATOM 1084 CB PRO A 68 9.204 -1.298 2.598 1.00 0.00 C ATOM 1085 CG PRO A 68 10.646 -1.628 2.368 1.00 0.00 C ATOM 1086 CD PRO A 68 11.221 -0.482 1.538 1.00 0.00 C ATOM 0 HA PRO A 68 8.229 0.642 2.210 1.00 0.00 H new ATOM 0 HB2 PRO A 68 8.844 -1.733 3.530 1.00 0.00 H new ATOM 0 HB3 PRO A 68 8.577 -1.693 1.799 1.00 0.00 H new ATOM 0 HG2 PRO A 68 11.178 -1.728 3.314 1.00 0.00 H new ATOM 0 HG3 PRO A 68 10.749 -2.578 1.843 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.265 -0.293 1.786 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.181 -0.701 0.471 1.00 0.00 H new ATOM 1094 N PHE A 69 10.357 1.010 4.603 1.00 0.00 N ATOM 1095 CA PHE A 69 10.492 1.503 5.968 1.00 0.00 C ATOM 1096 C PHE A 69 9.848 2.878 6.112 1.00 0.00 C ATOM 1097 O PHE A 69 9.248 3.187 7.141 1.00 0.00 O ATOM 1098 CB PHE A 69 11.970 1.582 6.354 1.00 0.00 C ATOM 1099 CG PHE A 69 12.533 0.185 6.482 1.00 0.00 C ATOM 1100 CD1 PHE A 69 12.419 -0.507 7.694 1.00 0.00 C ATOM 1101 CD2 PHE A 69 13.173 -0.415 5.390 1.00 0.00 C ATOM 1102 CE1 PHE A 69 12.941 -1.801 7.813 1.00 0.00 C ATOM 1103 CE2 PHE A 69 13.696 -1.709 5.511 1.00 0.00 C ATOM 1104 CZ PHE A 69 13.580 -2.401 6.722 1.00 0.00 C ATOM 0 H PHE A 69 11.239 0.880 4.107 1.00 0.00 H new ATOM 0 HA PHE A 69 9.982 0.808 6.635 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.524 2.141 5.600 1.00 0.00 H new ATOM 0 HB3 PHE A 69 12.083 2.119 7.296 1.00 0.00 H new ATOM 0 HD1 PHE A 69 11.929 -0.043 8.537 1.00 0.00 H new ATOM 0 HD2 PHE A 69 13.263 0.119 4.456 1.00 0.00 H new ATOM 0 HE1 PHE A 69 12.850 -2.336 8.747 1.00 0.00 H new ATOM 0 HE2 PHE A 69 14.189 -2.173 4.669 1.00 0.00 H new ATOM 0 HZ PHE A 69 13.984 -3.398 6.815 1.00 0.00 H new ATOM 1114 N GLN A 70 9.982 3.697 5.078 1.00 0.00 N ATOM 1115 CA GLN A 70 9.414 5.038 5.099 1.00 0.00 C ATOM 1116 C GLN A 70 7.891 4.980 5.123 1.00 0.00 C ATOM 1117 O GLN A 70 7.243 5.744 5.837 1.00 0.00 O ATOM 1118 CB GLN A 70 9.880 5.819 3.869 1.00 0.00 C ATOM 1119 CG GLN A 70 9.358 7.251 3.951 1.00 0.00 C ATOM 1120 CD GLN A 70 9.976 8.099 2.844 1.00 0.00 C ATOM 1121 OE1 GLN A 70 10.974 7.702 2.240 1.00 0.00 O ATOM 1122 NE2 GLN A 70 9.447 9.252 2.542 1.00 0.00 N ATOM 0 H GLN A 70 10.476 3.458 4.218 1.00 0.00 H new ATOM 0 HA GLN A 70 9.757 5.542 6.002 1.00 0.00 H new ATOM 0 HB2 GLN A 70 10.969 5.819 3.816 1.00 0.00 H new ATOM 0 HB3 GLN A 70 9.517 5.339 2.960 1.00 0.00 H new ATOM 0 HG2 GLN A 70 8.272 7.256 3.860 1.00 0.00 H new ATOM 0 HG3 GLN A 70 9.598 7.679 4.924 1.00 0.00 H new ATOM 0 HE21 GLN A 70 8.621 9.581 3.042 1.00 0.00 H new ATOM 0 HE22 GLN A 70 9.859 9.825 1.806 1.00 0.00 H new ATOM 1131 N ILE A 71 7.326 4.072 4.334 1.00 0.00 N ATOM 1132 CA ILE A 71 5.876 3.928 4.272 1.00 0.00 C ATOM 1133 C ILE A 71 5.325 3.495 5.628 1.00 0.00 C ATOM 1134 O ILE A 71 4.318 4.022 6.096 1.00 0.00 O ATOM 1135 CB ILE A 71 5.499 2.892 3.208 1.00 0.00 C ATOM 1136 CG1 ILE A 71 5.858 3.434 1.820 1.00 0.00 C ATOM 1137 CG2 ILE A 71 3.993 2.613 3.269 1.00 0.00 C ATOM 1138 CD1 ILE A 71 5.741 2.313 0.785 1.00 0.00 C ATOM 0 H ILE A 71 7.844 3.430 3.734 1.00 0.00 H new ATOM 0 HA ILE A 71 5.442 4.892 4.007 1.00 0.00 H new ATOM 0 HB ILE A 71 6.046 1.968 3.395 1.00 0.00 H new ATOM 0 HG12 ILE A 71 5.193 4.257 1.557 1.00 0.00 H new ATOM 0 HG13 ILE A 71 6.872 3.833 1.826 1.00 0.00 H new ATOM 0 HG21 ILE A 71 3.729 1.876 2.511 1.00 0.00 H new ATOM 0 HG22 ILE A 71 3.734 2.228 4.255 1.00 0.00 H new ATOM 0 HG23 ILE A 71 3.444 3.536 3.084 1.00 0.00 H new ATOM 0 HD11 ILE A 71 5.997 2.700 -0.201 1.00 0.00 H new ATOM 0 HD12 ILE A 71 6.424 1.504 1.046 1.00 0.00 H new ATOM 0 HD13 ILE A 71 4.719 1.935 0.772 1.00 0.00 H new ATOM 1150 N ALA A 72 5.992 2.530 6.251 1.00 0.00 N ATOM 1151 CA ALA A 72 5.556 2.034 7.548 1.00 0.00 C ATOM 1152 C ALA A 72 5.644 3.136 8.598 1.00 0.00 C ATOM 1153 O ALA A 72 4.768 3.269 9.451 1.00 0.00 O ATOM 1154 CB ALA A 72 6.426 0.852 7.974 1.00 0.00 C ATOM 0 H ALA A 72 6.829 2.080 5.882 1.00 0.00 H new ATOM 0 HA ALA A 72 4.519 1.709 7.463 1.00 0.00 H new ATOM 0 HB1 ALA A 72 6.093 0.487 8.946 1.00 0.00 H new ATOM 0 HB2 ALA A 72 6.341 0.053 7.237 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.466 1.172 8.043 1.00 0.00 H new ATOM 1160 N LYS A 73 6.708 3.924 8.526 1.00 0.00 N ATOM 1161 CA LYS A 73 6.904 5.014 9.469 1.00 0.00 C ATOM 1162 C LYS A 73 5.809 6.063 9.308 1.00 0.00 C ATOM 1163 O LYS A 73 5.348 6.647 10.289 1.00 0.00 O ATOM 1164 CB LYS A 73 8.269 5.659 9.241 1.00 0.00 C ATOM 1165 CG LYS A 73 8.536 6.695 10.338 1.00 0.00 C ATOM 1166 CD LYS A 73 9.909 7.347 10.124 1.00 0.00 C ATOM 1167 CE LYS A 73 11.035 6.377 10.510 1.00 0.00 C ATOM 1168 NZ LYS A 73 12.317 7.128 10.621 1.00 0.00 N ATOM 0 H LYS A 73 7.445 3.829 7.827 1.00 0.00 H new ATOM 0 HA LYS A 73 6.858 4.610 10.480 1.00 0.00 H new ATOM 0 HB2 LYS A 73 9.049 4.897 9.248 1.00 0.00 H new ATOM 0 HB3 LYS A 73 8.298 6.136 8.261 1.00 0.00 H new ATOM 0 HG2 LYS A 73 7.757 7.457 10.327 1.00 0.00 H new ATOM 0 HG3 LYS A 73 8.500 6.217 11.317 1.00 0.00 H new ATOM 0 HD2 LYS A 73 10.018 7.643 9.081 1.00 0.00 H new ATOM 0 HD3 LYS A 73 9.983 8.255 10.722 1.00 0.00 H new ATOM 0 HE2 LYS A 73 10.802 5.890 11.457 1.00 0.00 H new ATOM 0 HE3 LYS A 73 11.125 5.590 9.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 13.081 6.473 10.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 12.539 7.573 9.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 12.226 7.863 11.351 1.00 0.00 H new ATOM 1182 N ALA A 74 5.402 6.301 8.066 1.00 0.00 N ATOM 1183 CA ALA A 74 4.367 7.289 7.789 1.00 0.00 C ATOM 1184 C ALA A 74 3.055 6.892 8.457 1.00 0.00 C ATOM 1185 O ALA A 74 2.342 7.735 9.000 1.00 0.00 O ATOM 1186 CB ALA A 74 4.158 7.410 6.276 1.00 0.00 C ATOM 0 H ALA A 74 5.770 5.827 7.241 1.00 0.00 H new ATOM 0 HA ALA A 74 4.688 8.250 8.191 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.383 8.150 6.074 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.090 7.722 5.804 1.00 0.00 H new ATOM 0 HB3 ALA A 74 3.852 6.445 5.873 1.00 0.00 H new ATOM 1192 N LEU A 75 2.748 5.602 8.417 1.00 0.00 N ATOM 1193 CA LEU A 75 1.521 5.094 9.023 1.00 0.00 C ATOM 1194 C LEU A 75 1.541 5.311 10.532 1.00 0.00 C ATOM 1195 O LEU A 75 0.519 5.636 11.136 1.00 0.00 O ATOM 1196 CB LEU A 75 1.365 3.605 8.715 1.00 0.00 C ATOM 1197 CG LEU A 75 1.099 3.413 7.212 1.00 0.00 C ATOM 1198 CD1 LEU A 75 1.202 1.923 6.869 1.00 0.00 C ATOM 1199 CD2 LEU A 75 -0.299 3.945 6.827 1.00 0.00 C ATOM 0 H LEU A 75 3.328 4.890 7.974 1.00 0.00 H new ATOM 0 HA LEU A 75 0.675 5.638 8.603 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.267 3.067 9.006 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.543 3.187 9.296 1.00 0.00 H new ATOM 0 HG LEU A 75 1.843 3.976 6.648 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.014 1.781 5.805 1.00 0.00 H new ATOM 0 HD12 LEU A 75 2.201 1.562 7.113 1.00 0.00 H new ATOM 0 HD13 LEU A 75 0.464 1.365 7.445 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -0.463 3.798 5.760 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.061 3.405 7.389 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -0.361 5.008 7.060 1.00 0.00 H new ATOM 1211 N ASN A 76 2.708 5.121 11.133 1.00 0.00 N ATOM 1212 CA ASN A 76 2.851 5.292 12.573 1.00 0.00 C ATOM 1213 C ASN A 76 2.532 6.728 12.976 1.00 0.00 C ATOM 1214 O ASN A 76 1.914 6.968 14.013 1.00 0.00 O ATOM 1215 CB ASN A 76 4.277 4.949 12.998 1.00 0.00 C ATOM 1216 CG ASN A 76 4.517 3.449 12.875 1.00 0.00 C ATOM 1217 OD1 ASN A 76 5.180 2.983 11.851 1.00 0.00 O flip ATOM 1218 ND2 ASN A 76 4.088 2.679 13.733 1.00 0.00 N flip ATOM 0 H ASN A 76 3.564 4.850 10.650 1.00 0.00 H new ATOM 0 HA ASN A 76 2.151 4.622 13.071 1.00 0.00 H new ATOM 0 HB2 ASN A 76 4.990 5.491 12.376 1.00 0.00 H new ATOM 0 HB3 ASN A 76 4.444 5.268 14.027 1.00 0.00 H new ATOM 0 HD21 ASN A 76 3.570 3.044 14.533 1.00 0.00 H new ATOM 0 HD22 ASN A 76 4.250 1.676 13.645 1.00 0.00 H new ATOM 1225 N GLU A 77 2.960 7.679 12.153 1.00 0.00 N ATOM 1226 CA GLU A 77 2.715 9.091 12.440 1.00 0.00 C ATOM 1227 C GLU A 77 1.219 9.361 12.561 1.00 0.00 C ATOM 1228 O GLU A 77 0.783 10.107 13.437 1.00 0.00 O ATOM 1229 CB GLU A 77 3.302 9.957 11.322 1.00 0.00 C ATOM 1230 CG GLU A 77 4.826 9.821 11.309 1.00 0.00 C ATOM 1231 CD GLU A 77 5.419 10.442 12.571 1.00 0.00 C ATOM 1232 OE1 GLU A 77 4.740 11.249 13.185 1.00 0.00 O ATOM 1233 OE2 GLU A 77 6.542 10.101 12.905 1.00 0.00 O ATOM 0 H GLU A 77 3.474 7.503 11.290 1.00 0.00 H new ATOM 0 HA GLU A 77 3.195 9.341 13.386 1.00 0.00 H new ATOM 0 HB2 GLU A 77 2.892 9.652 10.359 1.00 0.00 H new ATOM 0 HB3 GLU A 77 3.022 11.000 11.472 1.00 0.00 H new ATOM 0 HG2 GLU A 77 5.104 8.769 11.247 1.00 0.00 H new ATOM 0 HG3 GLU A 77 5.235 10.312 10.426 1.00 0.00 H new ATOM 1240 N ALA A 78 0.437 8.749 11.678 1.00 0.00 N ATOM 1241 CA ALA A 78 -1.012 8.930 11.698 1.00 0.00 C ATOM 1242 C ALA A 78 -1.647 8.042 12.761 1.00 0.00 C ATOM 1243 O ALA A 78 -2.724 7.483 12.556 1.00 0.00 O ATOM 1244 CB ALA A 78 -1.599 8.590 10.329 1.00 0.00 C ATOM 0 H ALA A 78 0.778 8.128 10.944 1.00 0.00 H new ATOM 0 HA ALA A 78 -1.226 9.972 11.936 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -2.680 8.728 10.352 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -1.166 9.246 9.574 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -1.370 7.553 10.082 1.00 0.00 H new ATOM 1308 N ALA A 82 2.093 0.348 12.068 1.00 0.00 N ATOM 1309 CA ALA A 82 2.232 -0.576 10.944 1.00 0.00 C ATOM 1310 C ALA A 82 3.630 -1.188 10.932 1.00 0.00 C ATOM 1311 O ALA A 82 4.605 -0.545 11.320 1.00 0.00 O ATOM 1312 CB ALA A 82 1.974 0.163 9.622 1.00 0.00 C ATOM 0 HA ALA A 82 1.499 -1.375 11.056 1.00 0.00 H new ATOM 0 HB1 ALA A 82 2.080 -0.533 8.790 1.00 0.00 H new ATOM 0 HB2 ALA A 82 0.964 0.574 9.626 1.00 0.00 H new ATOM 0 HB3 ALA A 82 2.695 0.973 9.511 1.00 0.00 H new ATOM 1318 N ASN A 83 3.719 -2.437 10.479 1.00 0.00 N ATOM 1319 CA ASN A 83 5.002 -3.135 10.413 1.00 0.00 C ATOM 1320 C ASN A 83 5.044 -4.064 9.202 1.00 0.00 C ATOM 1321 O ASN A 83 4.065 -4.742 8.892 1.00 0.00 O ATOM 1322 CB ASN A 83 5.224 -3.944 11.692 1.00 0.00 C ATOM 1323 CG ASN A 83 4.255 -5.121 11.743 1.00 0.00 C ATOM 1324 OD1 ASN A 83 4.305 -6.005 10.889 1.00 0.00 O ATOM 1325 ND2 ASN A 83 3.369 -5.182 12.697 1.00 0.00 N ATOM 0 H ASN A 83 2.922 -2.985 10.154 1.00 0.00 H new ATOM 0 HA ASN A 83 5.794 -2.393 10.314 1.00 0.00 H new ATOM 0 HB2 ASN A 83 6.251 -4.307 11.728 1.00 0.00 H new ATOM 0 HB3 ASN A 83 5.080 -3.306 12.564 1.00 0.00 H new ATOM 0 HD21 ASN A 83 2.715 -5.964 12.737 1.00 0.00 H new ATOM 0 HD22 ASN A 83 3.329 -4.448 13.404 1.00 0.00 H new ATOM 1332 N VAL A 84 6.187 -4.090 8.526 1.00 0.00 N ATOM 1333 CA VAL A 84 6.353 -4.940 7.353 1.00 0.00 C ATOM 1334 C VAL A 84 6.355 -6.410 7.756 1.00 0.00 C ATOM 1335 O VAL A 84 6.859 -6.769 8.821 1.00 0.00 O ATOM 1336 CB VAL A 84 7.662 -4.604 6.641 1.00 0.00 C ATOM 1337 CG1 VAL A 84 7.823 -5.506 5.418 1.00 0.00 C ATOM 1338 CG2 VAL A 84 7.634 -3.142 6.194 1.00 0.00 C ATOM 0 H VAL A 84 7.008 -3.536 8.768 1.00 0.00 H new ATOM 0 HA VAL A 84 5.518 -4.759 6.677 1.00 0.00 H new ATOM 0 HB VAL A 84 8.498 -4.763 7.322 1.00 0.00 H new ATOM 0 HG11 VAL A 84 8.757 -5.266 4.910 1.00 0.00 H new ATOM 0 HG12 VAL A 84 7.839 -6.549 5.735 1.00 0.00 H new ATOM 0 HG13 VAL A 84 6.988 -5.347 4.736 1.00 0.00 H new ATOM 0 HG21 VAL A 84 8.567 -2.899 5.685 1.00 0.00 H new ATOM 0 HG22 VAL A 84 6.798 -2.986 5.512 1.00 0.00 H new ATOM 0 HG23 VAL A 84 7.517 -2.497 7.065 1.00 0.00 H new