USER MOD reduce.3.24.130724 H: found=0, std=0, add=518, rem=0, adj=16 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 -35:sc= 0.791 USER MOD Set 1.2: A 56 THR OG1 : rot 67:sc= 0.351 USER MOD Set 2.1: A 40 LYS NZ :NH3+ -152:sc= 0.0263 (180deg=-0.272) USER MOD Set 2.2: A 48 TYR OH : rot -150:sc= -0.442 USER MOD Set 3.1: A 27 CYS SG : rot -60:sc= 0.347 USER MOD Set 3.2: A 28 CYS SG : rot -21:sc= 2.04 USER MOD Set 3.3: A 30 SER OG : rot -63:sc= -1.02! USER MOD Single : A 17 GLN : amide:sc= -0.559 K(o=-0.56,f=-3.1!) USER MOD Single : A 18 LYS NZ :NH3+ -151:sc= -1.43 (180deg=-3.07!) USER MOD Single : A 19 SER OG : rot -110:sc= 2.02 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.0398 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.664 USER MOD Single : A 37 ASN : amide:sc= -0.0694 K(o=-0.069,f=-0.76) USER MOD Single : A 41 SER OG : rot -68:sc= 0.769 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HE2:sc= -5.28! C(o=-5.3!,f=-7.4!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0.00794 USER MOD Single : A 70 GLN : amide:sc= -2.02 K(o=-2,f=-5.8!) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 ASN : amide:sc= 0.896 K(o=0.9,f=-0.59) USER MOD Single : A 83 ASN : amide:sc= 0.0895 X(o=0.09,f=-0.09) USER MOD ----------------------------------------------------------------- ATOM 275 N GLN A 17 9.060 -2.846 -6.254 1.00 0.00 N ATOM 276 CA GLN A 17 9.128 -3.794 -5.150 1.00 0.00 C ATOM 277 C GLN A 17 7.840 -3.762 -4.340 1.00 0.00 C ATOM 278 O GLN A 17 7.570 -2.802 -3.617 1.00 0.00 O ATOM 279 CB GLN A 17 10.315 -3.450 -4.252 1.00 0.00 C ATOM 280 CG GLN A 17 10.408 -4.477 -3.125 1.00 0.00 C ATOM 281 CD GLN A 17 11.709 -4.289 -2.352 1.00 0.00 C ATOM 282 OE1 GLN A 17 12.664 -3.715 -2.873 1.00 0.00 O ATOM 283 NE2 GLN A 17 11.801 -4.738 -1.130 1.00 0.00 N ATOM 0 HA GLN A 17 9.258 -4.798 -5.555 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.237 -3.446 -4.834 1.00 0.00 H new ATOM 0 HB3 GLN A 17 10.195 -2.449 -3.838 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.557 -4.369 -2.452 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.363 -5.485 -3.536 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.008 -5.214 -0.700 1.00 0.00 H new ATOM 0 HE22 GLN A 17 12.666 -4.613 -0.605 1.00 0.00 H new ATOM 292 N LYS A 18 7.050 -4.819 -4.465 1.00 0.00 N ATOM 293 CA LYS A 18 5.793 -4.909 -3.738 1.00 0.00 C ATOM 294 C LYS A 18 6.055 -5.309 -2.289 1.00 0.00 C ATOM 295 O LYS A 18 6.851 -6.208 -2.018 1.00 0.00 O ATOM 296 CB LYS A 18 4.885 -5.949 -4.392 1.00 0.00 C ATOM 297 CG LYS A 18 3.494 -5.902 -3.747 1.00 0.00 C ATOM 298 CD LYS A 18 2.644 -7.072 -4.259 1.00 0.00 C ATOM 299 CE LYS A 18 2.344 -6.909 -5.755 1.00 0.00 C ATOM 300 NZ LYS A 18 1.960 -5.500 -6.042 1.00 0.00 N ATOM 0 H LYS A 18 7.256 -5.622 -5.060 1.00 0.00 H new ATOM 0 HA LYS A 18 5.305 -3.935 -3.762 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.807 -5.756 -5.462 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.315 -6.944 -4.278 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.584 -5.954 -2.662 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.006 -4.956 -3.982 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.169 -8.012 -4.088 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.710 -7.122 -3.699 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.220 -7.184 -6.343 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.539 -7.582 -6.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.316 -5.475 -6.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.483 -5.094 -5.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.813 -4.945 -6.257 1.00 0.00 H new ATOM 314 N SER A 19 5.371 -4.641 -1.367 1.00 0.00 N ATOM 315 CA SER A 19 5.519 -4.931 0.058 1.00 0.00 C ATOM 316 C SER A 19 4.167 -4.843 0.757 1.00 0.00 C ATOM 317 O SER A 19 3.331 -4.008 0.410 1.00 0.00 O ATOM 318 CB SER A 19 6.496 -3.936 0.689 1.00 0.00 C ATOM 319 OG SER A 19 6.427 -4.044 2.103 1.00 0.00 O ATOM 0 H SER A 19 4.708 -3.895 -1.579 1.00 0.00 H new ATOM 0 HA SER A 19 5.909 -5.942 0.174 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.511 -4.138 0.346 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.251 -2.921 0.378 1.00 0.00 H new ATOM 0 HG SER A 19 6.010 -3.238 2.473 1.00 0.00 H new ATOM 325 N TYR A 20 3.962 -5.710 1.745 1.00 0.00 N ATOM 326 CA TYR A 20 2.709 -5.737 2.501 1.00 0.00 C ATOM 327 C TYR A 20 2.923 -5.151 3.889 1.00 0.00 C ATOM 328 O TYR A 20 3.913 -5.450 4.552 1.00 0.00 O ATOM 329 CB TYR A 20 2.215 -7.178 2.629 1.00 0.00 C ATOM 330 CG TYR A 20 1.860 -7.709 1.260 1.00 0.00 C ATOM 331 CD1 TYR A 20 0.645 -7.353 0.664 1.00 0.00 C ATOM 332 CD2 TYR A 20 2.749 -8.555 0.587 1.00 0.00 C ATOM 333 CE1 TYR A 20 0.318 -7.846 -0.606 1.00 0.00 C ATOM 334 CE2 TYR A 20 2.423 -9.045 -0.682 1.00 0.00 C ATOM 335 CZ TYR A 20 1.207 -8.691 -1.278 1.00 0.00 C ATOM 336 OH TYR A 20 0.886 -9.177 -2.529 1.00 0.00 O ATOM 0 H TYR A 20 4.647 -6.405 2.043 1.00 0.00 H new ATOM 0 HA TYR A 20 1.965 -5.142 1.972 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.986 -7.800 3.084 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.345 -7.219 3.284 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.040 -6.699 1.183 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.687 -8.829 1.047 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.620 -7.574 -1.066 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.110 -9.697 -1.202 1.00 0.00 H new ATOM 0 HH TYR A 20 1.613 -9.748 -2.855 1.00 0.00 H new ATOM 346 N PHE A 21 1.980 -4.315 4.323 1.00 0.00 N ATOM 347 CA PHE A 21 2.060 -3.681 5.641 1.00 0.00 C ATOM 348 C PHE A 21 0.813 -4.015 6.455 1.00 0.00 C ATOM 349 O PHE A 21 -0.304 -3.967 5.942 1.00 0.00 O ATOM 350 CB PHE A 21 2.161 -2.164 5.476 1.00 0.00 C ATOM 351 CG PHE A 21 3.361 -1.831 4.620 1.00 0.00 C ATOM 352 CD1 PHE A 21 3.311 -2.064 3.242 1.00 0.00 C ATOM 353 CD2 PHE A 21 4.520 -1.297 5.200 1.00 0.00 C ATOM 354 CE1 PHE A 21 4.417 -1.763 2.441 1.00 0.00 C ATOM 355 CE2 PHE A 21 5.628 -0.996 4.397 1.00 0.00 C ATOM 356 CZ PHE A 21 5.576 -1.230 3.018 1.00 0.00 C ATOM 0 H PHE A 21 1.153 -4.061 3.783 1.00 0.00 H new ATOM 0 HA PHE A 21 2.943 -4.054 6.161 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.253 -1.776 5.015 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.252 -1.686 6.451 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.418 -2.477 2.796 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.559 -1.118 6.264 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.377 -1.942 1.377 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.522 -0.584 4.842 1.00 0.00 H new ATOM 0 HZ PHE A 21 6.430 -0.999 2.399 1.00 0.00 H new ATOM 366 N ASP A 22 1.012 -4.358 7.725 1.00 0.00 N ATOM 367 CA ASP A 22 -0.101 -4.700 8.611 1.00 0.00 C ATOM 368 C ASP A 22 -0.315 -3.595 9.640 1.00 0.00 C ATOM 369 O ASP A 22 0.478 -3.440 10.569 1.00 0.00 O ATOM 370 CB ASP A 22 0.201 -6.014 9.331 1.00 0.00 C ATOM 371 CG ASP A 22 -1.066 -6.544 9.991 1.00 0.00 C ATOM 372 OD1 ASP A 22 -2.058 -5.835 9.977 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.024 -7.652 10.500 1.00 0.00 O ATOM 0 H ASP A 22 1.931 -4.407 8.165 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.006 -4.809 8.013 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.587 -6.747 8.623 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.975 -5.858 10.082 1.00 0.00 H new ATOM 378 N VAL A 23 -1.392 -2.833 9.471 1.00 0.00 N ATOM 379 CA VAL A 23 -1.708 -1.742 10.393 1.00 0.00 C ATOM 380 C VAL A 23 -2.750 -2.201 11.408 1.00 0.00 C ATOM 381 O VAL A 23 -3.952 -2.173 11.139 1.00 0.00 O ATOM 382 CB VAL A 23 -2.241 -0.535 9.607 1.00 0.00 C ATOM 383 CG1 VAL A 23 -1.068 0.265 9.030 1.00 0.00 C ATOM 384 CG2 VAL A 23 -3.129 -1.025 8.461 1.00 0.00 C ATOM 0 H VAL A 23 -2.059 -2.949 8.708 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.801 -1.452 10.924 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.821 0.101 10.276 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.450 1.121 8.473 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.432 0.616 9.843 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.486 -0.372 8.363 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.508 -0.169 7.903 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.546 -1.663 7.796 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.966 -1.593 8.867 1.00 0.00 H new ATOM 394 N LEU A 24 -2.280 -2.613 12.577 1.00 0.00 N ATOM 395 CA LEU A 24 -3.180 -3.067 13.626 1.00 0.00 C ATOM 396 C LEU A 24 -4.073 -1.924 14.088 1.00 0.00 C ATOM 397 O LEU A 24 -5.265 -2.114 14.328 1.00 0.00 O ATOM 398 CB LEU A 24 -2.378 -3.614 14.814 1.00 0.00 C ATOM 399 CG LEU A 24 -3.329 -4.055 15.941 1.00 0.00 C ATOM 400 CD1 LEU A 24 -4.313 -5.119 15.424 1.00 0.00 C ATOM 401 CD2 LEU A 24 -2.504 -4.629 17.098 1.00 0.00 C ATOM 0 H LEU A 24 -1.290 -2.642 12.821 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.806 -3.864 13.224 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.768 -4.458 14.492 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.695 -2.849 15.184 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.900 -3.194 16.287 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.979 -5.421 16.232 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.901 -4.704 14.605 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.757 -5.986 15.068 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.172 -4.943 17.900 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.931 -5.487 16.746 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.822 -3.866 17.472 1.00 0.00 H new ATOM 413 N GLY A 25 -3.485 -0.742 14.228 1.00 0.00 N ATOM 414 CA GLY A 25 -4.235 0.427 14.680 1.00 0.00 C ATOM 415 C GLY A 25 -5.229 0.890 13.621 1.00 0.00 C ATOM 416 O GLY A 25 -5.451 2.089 13.450 1.00 0.00 O ATOM 0 H GLY A 25 -2.499 -0.566 14.037 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.767 0.187 15.601 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.544 1.237 14.913 1.00 0.00 H new ATOM 420 N ILE A 26 -5.831 -0.066 12.918 1.00 0.00 N ATOM 421 CA ILE A 26 -6.810 0.253 11.883 1.00 0.00 C ATOM 422 C ILE A 26 -8.212 0.322 12.479 1.00 0.00 C ATOM 423 O ILE A 26 -8.625 -0.572 13.221 1.00 0.00 O ATOM 424 CB ILE A 26 -6.772 -0.812 10.786 1.00 0.00 C ATOM 425 CG1 ILE A 26 -7.780 -0.445 9.696 1.00 0.00 C ATOM 426 CG2 ILE A 26 -7.128 -2.177 11.376 1.00 0.00 C ATOM 427 CD1 ILE A 26 -7.569 -1.341 8.477 1.00 0.00 C ATOM 0 H ILE A 26 -5.659 -1.063 13.045 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.560 1.224 11.456 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.770 -0.860 10.359 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.796 -0.561 10.073 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.662 0.601 9.415 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.099 -2.932 10.590 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.410 -2.436 12.154 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.129 -2.138 11.805 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.289 -1.077 7.702 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.558 -1.203 8.095 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.710 -2.383 8.763 1.00 0.00 H new ATOM 439 N CYS A 27 -8.939 1.391 12.157 1.00 0.00 N ATOM 440 CA CYS A 27 -10.298 1.579 12.669 1.00 0.00 C ATOM 441 C CYS A 27 -11.305 1.577 11.527 1.00 0.00 C ATOM 442 O CYS A 27 -11.152 2.315 10.553 1.00 0.00 O ATOM 443 CB CYS A 27 -10.397 2.910 13.421 1.00 0.00 C ATOM 444 SG CYS A 27 -12.138 3.296 13.745 1.00 0.00 S ATOM 0 H CYS A 27 -8.612 2.139 11.546 1.00 0.00 H new ATOM 0 HA CYS A 27 -10.523 0.756 13.347 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.846 2.851 14.360 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.941 3.706 12.833 1.00 0.00 H new ATOM 0 HG CYS A 27 -12.781 3.380 12.618 1.00 0.00 H new ATOM 449 N CYS A 28 -12.343 0.758 11.665 1.00 0.00 N ATOM 450 CA CYS A 28 -13.388 0.677 10.653 1.00 0.00 C ATOM 451 C CYS A 28 -12.785 0.733 9.249 1.00 0.00 C ATOM 452 O CYS A 28 -11.581 0.544 9.073 1.00 0.00 O ATOM 453 CB CYS A 28 -14.371 1.836 10.847 1.00 0.00 C ATOM 454 SG CYS A 28 -13.611 3.376 10.272 1.00 0.00 S ATOM 0 H CYS A 28 -12.482 0.143 12.466 1.00 0.00 H new ATOM 0 HA CYS A 28 -13.913 -0.272 10.761 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -15.290 1.643 10.294 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -14.644 1.923 11.899 1.00 0.00 H new ATOM 0 HG CYS A 28 -12.318 3.240 10.249 1.00 0.00 H new ATOM 459 N THR A 29 -13.629 0.997 8.254 1.00 0.00 N ATOM 460 CA THR A 29 -13.178 1.086 6.866 1.00 0.00 C ATOM 461 C THR A 29 -13.287 2.523 6.367 1.00 0.00 C ATOM 462 O THR A 29 -12.897 2.830 5.242 1.00 0.00 O ATOM 463 CB THR A 29 -14.033 0.170 5.984 1.00 0.00 C ATOM 464 OG1 THR A 29 -13.807 -1.182 6.355 1.00 0.00 O ATOM 465 CG2 THR A 29 -13.660 0.367 4.511 1.00 0.00 C ATOM 0 H THR A 29 -14.629 1.153 8.382 1.00 0.00 H new ATOM 0 HA THR A 29 -12.136 0.771 6.814 1.00 0.00 H new ATOM 0 HB THR A 29 -15.086 0.417 6.120 1.00 0.00 H new ATOM 0 HG1 THR A 29 -14.354 -1.771 5.794 1.00 0.00 H new ATOM 0 HG21 THR A 29 -14.272 -0.287 3.890 1.00 0.00 H new ATOM 0 HG22 THR A 29 -13.835 1.405 4.227 1.00 0.00 H new ATOM 0 HG23 THR A 29 -12.607 0.124 4.367 1.00 0.00 H new ATOM 473 N SER A 30 -13.824 3.400 7.210 1.00 0.00 N ATOM 474 CA SER A 30 -13.981 4.801 6.840 1.00 0.00 C ATOM 475 C SER A 30 -12.643 5.530 6.912 1.00 0.00 C ATOM 476 O SER A 30 -12.546 6.691 6.519 1.00 0.00 O ATOM 477 CB SER A 30 -14.987 5.488 7.764 1.00 0.00 C ATOM 478 OG SER A 30 -14.394 5.680 9.042 1.00 0.00 O ATOM 0 H SER A 30 -14.155 3.167 8.146 1.00 0.00 H new ATOM 0 HA SER A 30 -14.351 4.839 5.815 1.00 0.00 H new ATOM 0 HB2 SER A 30 -15.290 6.447 7.343 1.00 0.00 H new ATOM 0 HB3 SER A 30 -15.888 4.881 7.855 1.00 0.00 H new ATOM 0 HG SER A 30 -14.185 4.809 9.440 1.00 0.00 H new ATOM 484 N GLU A 31 -11.622 4.841 7.430 1.00 0.00 N ATOM 485 CA GLU A 31 -10.279 5.419 7.558 1.00 0.00 C ATOM 486 C GLU A 31 -9.456 5.125 6.302 1.00 0.00 C ATOM 487 O GLU A 31 -8.253 5.389 6.261 1.00 0.00 O ATOM 488 CB GLU A 31 -9.573 4.850 8.814 1.00 0.00 C ATOM 489 CG GLU A 31 -9.748 5.806 10.003 1.00 0.00 C ATOM 490 CD GLU A 31 -11.227 5.958 10.343 1.00 0.00 C ATOM 491 OE1 GLU A 31 -12.014 6.118 9.426 1.00 0.00 O ATOM 492 OE2 GLU A 31 -11.550 5.910 11.517 1.00 0.00 O ATOM 0 H GLU A 31 -11.699 3.882 7.768 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.368 6.500 7.668 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.987 3.872 9.061 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.512 4.704 8.609 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.206 5.425 10.868 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.321 6.779 9.762 1.00 0.00 H new ATOM 499 N VAL A 32 -10.108 4.587 5.276 1.00 0.00 N ATOM 500 CA VAL A 32 -9.412 4.280 4.034 1.00 0.00 C ATOM 501 C VAL A 32 -8.861 5.566 3.400 1.00 0.00 C ATOM 502 O VAL A 32 -7.738 5.573 2.891 1.00 0.00 O ATOM 503 CB VAL A 32 -10.354 3.543 3.047 1.00 0.00 C ATOM 504 CG1 VAL A 32 -9.800 3.620 1.620 1.00 0.00 C ATOM 505 CG2 VAL A 32 -10.492 2.080 3.468 1.00 0.00 C ATOM 0 H VAL A 32 -11.102 4.358 5.279 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.575 3.620 4.260 1.00 0.00 H new ATOM 0 HB VAL A 32 -11.332 4.023 3.068 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.473 3.098 0.940 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -9.717 4.664 1.318 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.816 3.153 1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -11.154 1.563 2.774 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.511 1.604 3.457 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.909 2.029 4.474 1.00 0.00 H new ATOM 515 N PRO A 33 -9.621 6.639 3.406 1.00 0.00 N ATOM 516 CA PRO A 33 -9.193 7.936 2.794 1.00 0.00 C ATOM 517 C PRO A 33 -7.908 8.467 3.428 1.00 0.00 C ATOM 518 O PRO A 33 -6.997 8.915 2.733 1.00 0.00 O ATOM 519 CB PRO A 33 -10.385 8.883 3.055 1.00 0.00 C ATOM 520 CG PRO A 33 -11.544 7.979 3.322 1.00 0.00 C ATOM 521 CD PRO A 33 -10.949 6.762 4.017 1.00 0.00 C ATOM 0 HA PRO A 33 -8.961 7.836 1.734 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.191 9.537 3.905 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -10.575 9.525 2.195 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -12.288 8.468 3.952 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.046 7.698 2.396 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.884 6.907 5.095 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.552 5.869 3.851 1.00 0.00 H new ATOM 529 N ILE A 34 -7.850 8.411 4.756 1.00 0.00 N ATOM 530 CA ILE A 34 -6.683 8.886 5.485 1.00 0.00 C ATOM 531 C ILE A 34 -5.460 8.041 5.152 1.00 0.00 C ATOM 532 O ILE A 34 -4.365 8.570 4.952 1.00 0.00 O ATOM 533 CB ILE A 34 -6.955 8.847 6.997 1.00 0.00 C ATOM 534 CG1 ILE A 34 -8.001 9.909 7.356 1.00 0.00 C ATOM 535 CG2 ILE A 34 -5.662 9.127 7.768 1.00 0.00 C ATOM 536 CD1 ILE A 34 -8.493 9.688 8.790 1.00 0.00 C ATOM 0 H ILE A 34 -8.596 8.042 5.346 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.483 9.915 5.185 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.327 7.859 7.267 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.569 10.905 7.259 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.840 9.856 6.662 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.863 9.098 8.839 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.918 8.371 7.518 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.283 10.112 7.497 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.236 10.445 9.040 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.942 8.698 8.872 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.652 9.763 9.479 1.00 0.00 H new ATOM 548 N ILE A 35 -5.646 6.730 5.109 1.00 0.00 N ATOM 549 CA ILE A 35 -4.543 5.828 4.814 1.00 0.00 C ATOM 550 C ILE A 35 -4.003 6.097 3.416 1.00 0.00 C ATOM 551 O ILE A 35 -2.795 6.166 3.215 1.00 0.00 O ATOM 552 CB ILE A 35 -5.023 4.376 4.908 1.00 0.00 C ATOM 553 CG1 ILE A 35 -5.373 4.045 6.361 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.917 3.433 4.429 1.00 0.00 C ATOM 555 CD1 ILE A 35 -6.115 2.708 6.414 1.00 0.00 C ATOM 0 H ILE A 35 -6.542 6.270 5.273 1.00 0.00 H new ATOM 0 HA ILE A 35 -3.747 5.996 5.540 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.905 4.250 4.280 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.465 3.994 6.962 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.993 4.834 6.786 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.263 2.402 4.498 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.666 3.663 3.394 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.033 3.562 5.054 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.365 2.471 7.448 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.030 2.776 5.826 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.479 1.923 6.005 1.00 0.00 H new ATOM 567 N GLU A 36 -4.903 6.257 2.457 1.00 0.00 N ATOM 568 CA GLU A 36 -4.496 6.520 1.083 1.00 0.00 C ATOM 569 C GLU A 36 -3.848 7.896 0.967 1.00 0.00 C ATOM 570 O GLU A 36 -2.938 8.096 0.165 1.00 0.00 O ATOM 571 CB GLU A 36 -5.708 6.440 0.156 1.00 0.00 C ATOM 572 CG GLU A 36 -6.214 4.998 0.104 1.00 0.00 C ATOM 573 CD GLU A 36 -7.474 4.920 -0.751 1.00 0.00 C ATOM 574 OE1 GLU A 36 -7.865 5.943 -1.289 1.00 0.00 O ATOM 575 OE2 GLU A 36 -8.030 3.839 -0.854 1.00 0.00 O ATOM 0 H GLU A 36 -5.912 6.210 2.602 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.766 5.766 0.790 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.497 7.101 0.514 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.438 6.778 -0.844 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.443 4.348 -0.309 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.425 4.641 1.112 1.00 0.00 H new ATOM 582 N ASN A 37 -4.330 8.839 1.768 1.00 0.00 N ATOM 583 CA ASN A 37 -3.798 10.197 1.744 1.00 0.00 C ATOM 584 C ASN A 37 -2.321 10.205 2.119 1.00 0.00 C ATOM 585 O ASN A 37 -1.530 10.953 1.545 1.00 0.00 O ATOM 586 CB ASN A 37 -4.578 11.079 2.720 1.00 0.00 C ATOM 587 CG ASN A 37 -4.020 12.498 2.697 1.00 0.00 C ATOM 588 OD1 ASN A 37 -3.013 12.782 3.347 1.00 0.00 O ATOM 589 ND2 ASN A 37 -4.618 13.413 1.985 1.00 0.00 N ATOM 0 H ASN A 37 -5.084 8.690 2.439 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.904 10.589 0.732 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.634 11.090 2.450 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.511 10.669 3.728 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -4.252 14.365 1.966 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.452 13.177 1.447 1.00 0.00 H new ATOM 596 N ILE A 38 -1.956 9.376 3.090 1.00 0.00 N ATOM 597 CA ILE A 38 -0.569 9.306 3.538 1.00 0.00 C ATOM 598 C ILE A 38 0.335 8.830 2.403 1.00 0.00 C ATOM 599 O ILE A 38 1.409 9.385 2.178 1.00 0.00 O ATOM 600 CB ILE A 38 -0.453 8.346 4.727 1.00 0.00 C ATOM 601 CG1 ILE A 38 -1.180 8.942 5.937 1.00 0.00 C ATOM 602 CG2 ILE A 38 1.023 8.135 5.079 1.00 0.00 C ATOM 603 CD1 ILE A 38 -1.303 7.878 7.030 1.00 0.00 C ATOM 0 H ILE A 38 -2.594 8.748 3.579 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.252 10.303 3.845 1.00 0.00 H new ATOM 0 HB ILE A 38 -0.903 7.390 4.462 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.633 9.806 6.315 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.169 9.294 5.644 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.101 7.452 5.925 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.545 7.711 4.221 1.00 0.00 H new ATOM 0 HG23 ILE A 38 1.475 9.091 5.342 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.820 8.300 7.892 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.868 7.028 6.648 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.308 7.547 7.329 1.00 0.00 H new ATOM 615 N LEU A 39 -0.109 7.804 1.687 1.00 0.00 N ATOM 616 CA LEU A 39 0.672 7.267 0.574 1.00 0.00 C ATOM 617 C LEU A 39 0.836 8.320 -0.518 1.00 0.00 C ATOM 618 O LEU A 39 1.899 8.432 -1.130 1.00 0.00 O ATOM 619 CB LEU A 39 -0.014 6.011 0.005 1.00 0.00 C ATOM 620 CG LEU A 39 0.454 4.764 0.763 1.00 0.00 C ATOM 621 CD1 LEU A 39 0.178 4.926 2.259 1.00 0.00 C ATOM 622 CD2 LEU A 39 -0.295 3.543 0.230 1.00 0.00 C ATOM 0 H LEU A 39 -0.997 7.329 1.853 1.00 0.00 H new ATOM 0 HA LEU A 39 1.661 6.993 0.941 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.096 6.110 0.086 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.218 5.910 -1.055 1.00 0.00 H new ATOM 0 HG LEU A 39 1.526 4.631 0.615 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.514 4.035 2.790 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.715 5.797 2.636 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.892 5.062 2.419 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.034 2.652 0.765 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.366 3.680 0.377 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.087 3.424 -0.833 1.00 0.00 H new ATOM 634 N LYS A 40 -0.216 9.087 -0.763 1.00 0.00 N ATOM 635 CA LYS A 40 -0.166 10.118 -1.791 1.00 0.00 C ATOM 636 C LYS A 40 0.948 11.116 -1.490 1.00 0.00 C ATOM 637 O LYS A 40 1.665 11.546 -2.392 1.00 0.00 O ATOM 638 CB LYS A 40 -1.507 10.849 -1.862 1.00 0.00 C ATOM 639 CG LYS A 40 -2.553 9.946 -2.518 1.00 0.00 C ATOM 640 CD LYS A 40 -3.903 10.667 -2.549 1.00 0.00 C ATOM 641 CE LYS A 40 -4.971 9.729 -3.110 1.00 0.00 C ATOM 642 NZ LYS A 40 -4.685 9.450 -4.545 1.00 0.00 N ATOM 0 H LYS A 40 -1.106 9.017 -0.270 1.00 0.00 H new ATOM 0 HA LYS A 40 0.037 9.642 -2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.832 11.130 -0.860 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.399 11.771 -2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.243 9.689 -3.531 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.641 9.011 -1.964 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.178 10.989 -1.545 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.834 11.565 -3.163 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.986 8.798 -2.544 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.957 10.181 -3.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.574 9.242 -5.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.233 10.281 -4.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.047 8.632 -4.619 1.00 0.00 H new ATOM 656 N SER A 41 1.091 11.478 -0.221 1.00 0.00 N ATOM 657 CA SER A 41 2.128 12.424 0.173 1.00 0.00 C ATOM 658 C SER A 41 3.513 11.855 -0.124 1.00 0.00 C ATOM 659 O SER A 41 4.444 12.595 -0.445 1.00 0.00 O ATOM 660 CB SER A 41 2.011 12.738 1.663 1.00 0.00 C ATOM 661 OG SER A 41 2.280 11.561 2.413 1.00 0.00 O ATOM 0 H SER A 41 0.510 11.136 0.545 1.00 0.00 H new ATOM 0 HA SER A 41 1.994 13.341 -0.401 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.713 13.526 1.937 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.011 13.108 1.891 1.00 0.00 H new ATOM 0 HG SER A 41 1.558 10.913 2.275 1.00 0.00 H new ATOM 667 N LEU A 42 3.641 10.537 -0.013 1.00 0.00 N ATOM 668 CA LEU A 42 4.917 9.879 -0.268 1.00 0.00 C ATOM 669 C LEU A 42 5.213 9.852 -1.763 1.00 0.00 C ATOM 670 O LEU A 42 4.303 9.735 -2.584 1.00 0.00 O ATOM 671 CB LEU A 42 4.879 8.449 0.271 1.00 0.00 C ATOM 672 CG LEU A 42 4.630 8.466 1.784 1.00 0.00 C ATOM 673 CD1 LEU A 42 4.488 7.027 2.285 1.00 0.00 C ATOM 674 CD2 LEU A 42 5.802 9.157 2.511 1.00 0.00 C ATOM 0 H LEU A 42 2.883 9.907 0.250 1.00 0.00 H new ATOM 0 HA LEU A 42 5.704 10.439 0.238 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.093 7.884 -0.229 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.821 7.945 0.055 1.00 0.00 H new ATOM 0 HG LEU A 42 3.715 9.021 1.991 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.311 7.032 3.360 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.649 6.547 1.781 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.403 6.475 2.071 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.612 9.162 3.584 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.726 8.615 2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.897 10.183 2.155 1.00 0.00 H new ATOM 686 N ASP A 43 6.493 9.959 -2.105 1.00 0.00 N ATOM 687 CA ASP A 43 6.919 9.947 -3.505 1.00 0.00 C ATOM 688 C ASP A 43 7.521 8.591 -3.861 1.00 0.00 C ATOM 689 O ASP A 43 8.209 7.975 -3.046 1.00 0.00 O ATOM 690 CB ASP A 43 7.953 11.047 -3.745 1.00 0.00 C ATOM 691 CG ASP A 43 7.290 12.416 -3.632 1.00 0.00 C ATOM 692 OD1 ASP A 43 6.071 12.465 -3.637 1.00 0.00 O ATOM 693 OD2 ASP A 43 8.012 13.396 -3.544 1.00 0.00 O ATOM 0 H ASP A 43 7.255 10.055 -1.434 1.00 0.00 H new ATOM 0 HA ASP A 43 6.049 10.127 -4.137 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.761 10.963 -3.018 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.399 10.930 -4.733 1.00 0.00 H new ATOM 698 N GLY A 44 7.256 8.138 -5.082 1.00 0.00 N ATOM 699 CA GLY A 44 7.769 6.852 -5.555 1.00 0.00 C ATOM 700 C GLY A 44 6.661 5.803 -5.581 1.00 0.00 C ATOM 701 O GLY A 44 6.795 4.765 -6.228 1.00 0.00 O ATOM 0 H GLY A 44 6.689 8.641 -5.764 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.189 6.968 -6.554 1.00 0.00 H new ATOM 0 HA3 GLY A 44 8.578 6.517 -4.906 1.00 0.00 H new ATOM 705 N VAL A 45 5.564 6.082 -4.883 1.00 0.00 N ATOM 706 CA VAL A 45 4.442 5.150 -4.847 1.00 0.00 C ATOM 707 C VAL A 45 3.688 5.175 -6.174 1.00 0.00 C ATOM 708 O VAL A 45 3.365 6.241 -6.695 1.00 0.00 O ATOM 709 CB VAL A 45 3.486 5.528 -3.719 1.00 0.00 C ATOM 710 CG1 VAL A 45 4.256 5.597 -2.400 1.00 0.00 C ATOM 711 CG2 VAL A 45 2.863 6.894 -4.024 1.00 0.00 C ATOM 0 H VAL A 45 5.428 6.935 -4.341 1.00 0.00 H new ATOM 0 HA VAL A 45 4.832 4.147 -4.675 1.00 0.00 H new ATOM 0 HB VAL A 45 2.699 4.778 -3.637 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.574 5.867 -1.594 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.702 4.625 -2.188 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.042 6.348 -2.477 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.179 7.169 -3.221 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.650 7.644 -4.103 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.316 6.842 -4.965 1.00 0.00 H new ATOM 721 N LYS A 46 3.412 3.991 -6.714 1.00 0.00 N ATOM 722 CA LYS A 46 2.693 3.875 -7.983 1.00 0.00 C ATOM 723 C LYS A 46 1.212 3.597 -7.746 1.00 0.00 C ATOM 724 O LYS A 46 0.345 4.305 -8.263 1.00 0.00 O ATOM 725 CB LYS A 46 3.310 2.737 -8.810 1.00 0.00 C ATOM 726 CG LYS A 46 4.636 3.190 -9.443 1.00 0.00 C ATOM 727 CD LYS A 46 4.375 3.943 -10.753 1.00 0.00 C ATOM 728 CE LYS A 46 5.708 4.361 -11.372 1.00 0.00 C ATOM 729 NZ LYS A 46 5.445 5.093 -12.642 1.00 0.00 N ATOM 0 H LYS A 46 3.674 3.099 -6.295 1.00 0.00 H new ATOM 0 HA LYS A 46 2.780 4.817 -8.524 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.482 1.869 -8.174 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.614 2.428 -9.590 1.00 0.00 H new ATOM 0 HG2 LYS A 46 5.177 3.833 -8.748 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.269 2.324 -9.634 1.00 0.00 H new ATOM 0 HD2 LYS A 46 3.823 3.309 -11.446 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.758 4.821 -10.564 1.00 0.00 H new ATOM 0 HE2 LYS A 46 6.262 4.995 -10.680 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.325 3.484 -11.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.348 5.381 -13.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 4.932 4.473 -13.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 4.871 5.937 -12.444 1.00 0.00 H new ATOM 743 N GLU A 47 0.925 2.560 -6.968 1.00 0.00 N ATOM 744 CA GLU A 47 -0.456 2.195 -6.676 1.00 0.00 C ATOM 745 C GLU A 47 -0.553 1.477 -5.336 1.00 0.00 C ATOM 746 O GLU A 47 0.434 0.941 -4.833 1.00 0.00 O ATOM 747 CB GLU A 47 -1.002 1.295 -7.787 1.00 0.00 C ATOM 748 CG GLU A 47 0.046 0.240 -8.151 1.00 0.00 C ATOM 749 CD GLU A 47 -0.516 -0.711 -9.200 1.00 0.00 C ATOM 750 OE1 GLU A 47 -1.704 -0.982 -9.150 1.00 0.00 O ATOM 751 OE2 GLU A 47 0.250 -1.156 -10.039 1.00 0.00 O ATOM 0 H GLU A 47 1.625 1.961 -6.531 1.00 0.00 H new ATOM 0 HA GLU A 47 -1.050 3.107 -6.624 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.922 0.811 -7.458 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.252 1.892 -8.664 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.945 0.725 -8.532 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.337 -0.318 -7.261 1.00 0.00 H new ATOM 758 N TYR A 48 -1.752 1.477 -4.767 1.00 0.00 N ATOM 759 CA TYR A 48 -1.981 0.826 -3.485 1.00 0.00 C ATOM 760 C TYR A 48 -3.464 0.552 -3.273 1.00 0.00 C ATOM 761 O TYR A 48 -4.316 1.132 -3.939 1.00 0.00 O ATOM 762 CB TYR A 48 -1.442 1.701 -2.349 1.00 0.00 C ATOM 763 CG TYR A 48 -1.867 3.131 -2.578 1.00 0.00 C ATOM 764 CD1 TYR A 48 -3.190 3.518 -2.331 1.00 0.00 C ATOM 765 CD2 TYR A 48 -0.940 4.068 -3.051 1.00 0.00 C ATOM 766 CE1 TYR A 48 -3.585 4.842 -2.555 1.00 0.00 C ATOM 767 CE2 TYR A 48 -1.336 5.392 -3.276 1.00 0.00 C ATOM 768 CZ TYR A 48 -2.659 5.779 -3.028 1.00 0.00 C ATOM 769 OH TYR A 48 -3.049 7.084 -3.250 1.00 0.00 O ATOM 0 H TYR A 48 -2.577 1.919 -5.172 1.00 0.00 H new ATOM 0 HA TYR A 48 -1.453 -0.127 -3.485 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.820 1.346 -1.390 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -0.355 1.635 -2.307 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -3.905 2.795 -1.968 1.00 0.00 H new ATOM 0 HD2 TYR A 48 0.080 3.769 -3.242 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -4.605 5.141 -2.363 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.621 6.115 -3.641 1.00 0.00 H new ATOM 0 HH TYR A 48 -2.512 7.467 -3.974 1.00 0.00 H new ATOM 779 N SER A 49 -3.758 -0.342 -2.333 1.00 0.00 N ATOM 780 CA SER A 49 -5.140 -0.695 -2.027 1.00 0.00 C ATOM 781 C SER A 49 -5.273 -1.108 -0.564 1.00 0.00 C ATOM 782 O SER A 49 -4.441 -1.846 -0.040 1.00 0.00 O ATOM 783 CB SER A 49 -5.590 -1.846 -2.931 1.00 0.00 C ATOM 784 OG SER A 49 -7.011 -1.896 -2.953 1.00 0.00 O ATOM 0 H SER A 49 -3.061 -0.833 -1.773 1.00 0.00 H new ATOM 0 HA SER A 49 -5.772 0.176 -2.204 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.204 -1.704 -3.940 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.187 -2.790 -2.565 1.00 0.00 H new ATOM 0 HG SER A 49 -7.304 -2.631 -3.532 1.00 0.00 H new ATOM 790 N VAL A 50 -6.328 -0.631 0.090 1.00 0.00 N ATOM 791 CA VAL A 50 -6.566 -0.961 1.494 1.00 0.00 C ATOM 792 C VAL A 50 -7.580 -2.093 1.599 1.00 0.00 C ATOM 793 O VAL A 50 -8.741 -1.933 1.218 1.00 0.00 O ATOM 794 CB VAL A 50 -7.097 0.266 2.227 1.00 0.00 C ATOM 795 CG1 VAL A 50 -7.120 -0.009 3.731 1.00 0.00 C ATOM 796 CG2 VAL A 50 -6.186 1.460 1.942 1.00 0.00 C ATOM 0 H VAL A 50 -7.029 -0.018 -0.326 1.00 0.00 H new ATOM 0 HA VAL A 50 -5.627 -1.278 1.947 1.00 0.00 H new ATOM 0 HB VAL A 50 -8.107 0.487 1.883 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.500 0.868 4.255 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -7.767 -0.862 3.935 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -6.110 -0.229 4.076 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -6.564 2.339 2.465 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -5.176 1.238 2.288 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -6.168 1.656 0.870 1.00 0.00 H new ATOM 806 N ILE A 51 -7.137 -3.237 2.120 1.00 0.00 N ATOM 807 CA ILE A 51 -8.017 -4.394 2.270 1.00 0.00 C ATOM 808 C ILE A 51 -8.324 -4.622 3.745 1.00 0.00 C ATOM 809 O ILE A 51 -7.522 -5.209 4.475 1.00 0.00 O ATOM 810 CB ILE A 51 -7.339 -5.637 1.688 1.00 0.00 C ATOM 811 CG1 ILE A 51 -6.951 -5.376 0.234 1.00 0.00 C ATOM 812 CG2 ILE A 51 -8.306 -6.820 1.735 1.00 0.00 C ATOM 813 CD1 ILE A 51 -6.089 -6.531 -0.278 1.00 0.00 C ATOM 0 H ILE A 51 -6.181 -3.386 2.443 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.948 -4.207 1.735 1.00 0.00 H new ATOM 0 HB ILE A 51 -6.449 -5.864 2.274 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -7.846 -5.276 -0.380 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.404 -4.437 0.155 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.821 -7.703 1.320 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -8.592 -7.015 2.768 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -9.196 -6.586 1.150 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -5.812 -6.346 -1.316 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.188 -6.610 0.330 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -6.653 -7.462 -0.214 1.00 0.00 H new ATOM 825 N VAL A 52 -9.498 -4.171 4.168 1.00 0.00 N ATOM 826 CA VAL A 52 -9.928 -4.339 5.550 1.00 0.00 C ATOM 827 C VAL A 52 -10.362 -5.785 5.812 1.00 0.00 C ATOM 828 O VAL A 52 -10.092 -6.336 6.882 1.00 0.00 O ATOM 829 CB VAL A 52 -11.100 -3.382 5.872 1.00 0.00 C ATOM 830 CG1 VAL A 52 -11.032 -2.930 7.336 1.00 0.00 C ATOM 831 CG2 VAL A 52 -11.024 -2.159 4.957 1.00 0.00 C ATOM 0 H VAL A 52 -10.170 -3.686 3.573 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.083 -4.101 6.196 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.041 -3.908 5.708 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -11.863 -2.257 7.548 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.094 -3.801 7.989 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -10.090 -2.411 7.513 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -11.849 -1.484 5.183 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.078 -1.642 5.118 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -11.091 -2.478 3.917 1.00 0.00 H new ATOM 841 N PRO A 53 -11.044 -6.401 4.869 1.00 0.00 N ATOM 842 CA PRO A 53 -11.541 -7.803 5.023 1.00 0.00 C ATOM 843 C PRO A 53 -10.425 -8.777 5.405 1.00 0.00 C ATOM 844 O PRO A 53 -10.643 -9.716 6.172 1.00 0.00 O ATOM 845 CB PRO A 53 -12.132 -8.138 3.640 1.00 0.00 C ATOM 846 CG PRO A 53 -12.467 -6.815 3.029 1.00 0.00 C ATOM 847 CD PRO A 53 -11.415 -5.840 3.553 1.00 0.00 C ATOM 0 HA PRO A 53 -12.269 -7.893 5.829 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.416 -8.685 3.027 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -13.018 -8.766 3.732 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -12.443 -6.869 1.941 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -13.471 -6.497 3.310 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -10.555 -5.781 2.886 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -11.815 -4.831 3.646 1.00 0.00 H new ATOM 855 N SER A 54 -9.235 -8.546 4.859 1.00 0.00 N ATOM 856 CA SER A 54 -8.078 -9.402 5.132 1.00 0.00 C ATOM 857 C SER A 54 -7.092 -8.692 6.053 1.00 0.00 C ATOM 858 O SER A 54 -6.058 -9.251 6.417 1.00 0.00 O ATOM 859 CB SER A 54 -7.384 -9.761 3.819 1.00 0.00 C ATOM 860 OG SER A 54 -6.250 -10.572 4.096 1.00 0.00 O ATOM 0 H SER A 54 -9.043 -7.772 4.223 1.00 0.00 H new ATOM 0 HA SER A 54 -8.425 -10.311 5.624 1.00 0.00 H new ATOM 0 HB2 SER A 54 -8.074 -10.291 3.163 1.00 0.00 H new ATOM 0 HB3 SER A 54 -7.079 -8.855 3.296 1.00 0.00 H new ATOM 0 HG SER A 54 -5.843 -10.288 4.941 1.00 0.00 H new ATOM 866 N ARG A 55 -7.418 -7.463 6.429 1.00 0.00 N ATOM 867 CA ARG A 55 -6.552 -6.689 7.313 1.00 0.00 C ATOM 868 C ARG A 55 -5.135 -6.629 6.758 1.00 0.00 C ATOM 869 O ARG A 55 -4.162 -6.785 7.498 1.00 0.00 O ATOM 870 CB ARG A 55 -6.523 -7.327 8.701 1.00 0.00 C ATOM 871 CG ARG A 55 -7.926 -7.302 9.306 1.00 0.00 C ATOM 872 CD ARG A 55 -7.915 -8.022 10.656 1.00 0.00 C ATOM 873 NE ARG A 55 -7.090 -7.289 11.612 1.00 0.00 N ATOM 874 CZ ARG A 55 -7.585 -6.267 12.305 1.00 0.00 C ATOM 875 NH1 ARG A 55 -8.826 -5.903 12.131 1.00 0.00 N ATOM 876 NH2 ARG A 55 -6.830 -5.628 13.158 1.00 0.00 N ATOM 0 H ARG A 55 -8.269 -6.982 6.139 1.00 0.00 H new ATOM 0 HA ARG A 55 -6.949 -5.676 7.382 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -6.164 -8.354 8.633 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -5.828 -6.788 9.346 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.259 -6.272 9.434 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.633 -7.784 8.631 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.932 -8.112 11.037 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.530 -9.034 10.533 1.00 0.00 H new ATOM 0 HE ARG A 55 -6.118 -7.565 11.751 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.415 -6.402 11.464 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -9.207 -5.120 12.662 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -5.860 -5.912 13.293 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -7.211 -4.845 13.689 1.00 0.00 H new ATOM 890 N THR A 56 -5.024 -6.400 5.453 1.00 0.00 N ATOM 891 CA THR A 56 -3.721 -6.317 4.795 1.00 0.00 C ATOM 892 C THR A 56 -3.675 -5.110 3.868 1.00 0.00 C ATOM 893 O THR A 56 -4.689 -4.727 3.284 1.00 0.00 O ATOM 894 CB THR A 56 -3.464 -7.590 3.988 1.00 0.00 C ATOM 895 OG1 THR A 56 -3.566 -8.720 4.845 1.00 0.00 O ATOM 896 CG2 THR A 56 -2.061 -7.531 3.380 1.00 0.00 C ATOM 0 H THR A 56 -5.820 -6.268 4.829 1.00 0.00 H new ATOM 0 HA THR A 56 -2.950 -6.210 5.558 1.00 0.00 H new ATOM 0 HB THR A 56 -4.201 -7.673 3.190 1.00 0.00 H new ATOM 0 HG1 THR A 56 -4.493 -8.818 5.149 1.00 0.00 H new ATOM 0 HG21 THR A 56 -1.876 -8.438 2.804 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.985 -6.663 2.725 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.322 -7.450 4.177 1.00 0.00 H new ATOM 904 N VAL A 57 -2.491 -4.513 3.736 1.00 0.00 N ATOM 905 CA VAL A 57 -2.313 -3.346 2.873 1.00 0.00 C ATOM 906 C VAL A 57 -1.281 -3.653 1.793 1.00 0.00 C ATOM 907 O VAL A 57 -0.186 -4.135 2.084 1.00 0.00 O ATOM 908 CB VAL A 57 -1.843 -2.149 3.707 1.00 0.00 C ATOM 909 CG1 VAL A 57 -1.447 -0.993 2.785 1.00 0.00 C ATOM 910 CG2 VAL A 57 -2.975 -1.702 4.634 1.00 0.00 C ATOM 0 H VAL A 57 -1.643 -4.817 4.214 1.00 0.00 H new ATOM 0 HA VAL A 57 -3.266 -3.104 2.402 1.00 0.00 H new ATOM 0 HB VAL A 57 -0.977 -2.442 4.301 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.114 -0.146 3.385 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.638 -1.312 2.128 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -2.307 -0.696 2.184 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.644 -0.851 5.229 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -3.841 -1.413 4.038 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.248 -2.523 5.297 1.00 0.00 H new ATOM 920 N ILE A 58 -1.640 -3.356 0.545 1.00 0.00 N ATOM 921 CA ILE A 58 -0.745 -3.587 -0.589 1.00 0.00 C ATOM 922 C ILE A 58 -0.377 -2.264 -1.243 1.00 0.00 C ATOM 923 O ILE A 58 -1.247 -1.454 -1.562 1.00 0.00 O ATOM 924 CB ILE A 58 -1.427 -4.490 -1.618 1.00 0.00 C ATOM 925 CG1 ILE A 58 -0.462 -4.767 -2.776 1.00 0.00 C ATOM 926 CG2 ILE A 58 -2.690 -3.811 -2.155 1.00 0.00 C ATOM 927 CD1 ILE A 58 -1.103 -5.757 -3.749 1.00 0.00 C ATOM 0 H ILE A 58 -2.543 -2.955 0.293 1.00 0.00 H new ATOM 0 HA ILE A 58 0.161 -4.073 -0.225 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.703 -5.430 -1.140 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -0.221 -3.838 -3.292 1.00 0.00 H new ATOM 0 HG13 ILE A 58 0.475 -5.172 -2.394 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -3.169 -4.461 -2.887 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.379 -3.621 -1.332 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -2.422 -2.867 -2.629 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -0.417 -5.954 -4.573 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.322 -6.689 -3.228 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -2.028 -5.335 -4.141 1.00 0.00 H new ATOM 939 N VAL A 59 0.919 -2.059 -1.443 1.00 0.00 N ATOM 940 CA VAL A 59 1.414 -0.834 -2.073 1.00 0.00 C ATOM 941 C VAL A 59 2.622 -1.137 -2.948 1.00 0.00 C ATOM 942 O VAL A 59 3.508 -1.899 -2.559 1.00 0.00 O ATOM 943 CB VAL A 59 1.789 0.191 -0.999 1.00 0.00 C ATOM 944 CG1 VAL A 59 2.728 -0.459 0.010 1.00 0.00 C ATOM 945 CG2 VAL A 59 2.485 1.399 -1.645 1.00 0.00 C ATOM 0 H VAL A 59 1.648 -2.722 -1.180 1.00 0.00 H new ATOM 0 HA VAL A 59 0.625 -0.421 -2.701 1.00 0.00 H new ATOM 0 HB VAL A 59 0.885 0.531 -0.495 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.998 0.267 0.777 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.230 -1.310 0.475 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.629 -0.800 -0.499 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.748 2.123 -0.874 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.389 1.068 -2.155 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.812 1.865 -2.365 1.00 0.00 H new ATOM 955 N VAL A 60 2.661 -0.515 -4.125 1.00 0.00 N ATOM 956 CA VAL A 60 3.773 -0.702 -5.053 1.00 0.00 C ATOM 957 C VAL A 60 4.580 0.586 -5.155 1.00 0.00 C ATOM 958 O VAL A 60 4.031 1.654 -5.432 1.00 0.00 O ATOM 959 CB VAL A 60 3.245 -1.088 -6.435 1.00 0.00 C ATOM 960 CG1 VAL A 60 4.423 -1.345 -7.374 1.00 0.00 C ATOM 961 CG2 VAL A 60 2.398 -2.358 -6.321 1.00 0.00 C ATOM 0 H VAL A 60 1.937 0.121 -4.458 1.00 0.00 H new ATOM 0 HA VAL A 60 4.413 -1.502 -4.681 1.00 0.00 H new ATOM 0 HB VAL A 60 2.633 -0.278 -6.831 1.00 0.00 H new ATOM 0 HG11 VAL A 60 4.049 -1.620 -8.360 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.028 -0.442 -7.455 1.00 0.00 H new ATOM 0 HG13 VAL A 60 5.034 -2.156 -6.978 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.021 -2.634 -7.306 1.00 0.00 H new ATOM 0 HG22 VAL A 60 3.010 -3.169 -5.926 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.559 -2.177 -5.649 1.00 0.00 H new ATOM 971 N HIS A 61 5.881 0.474 -4.917 1.00 0.00 N ATOM 972 CA HIS A 61 6.769 1.630 -4.967 1.00 0.00 C ATOM 973 C HIS A 61 8.191 1.200 -5.311 1.00 0.00 C ATOM 974 O HIS A 61 8.538 0.023 -5.205 1.00 0.00 O ATOM 975 CB HIS A 61 6.759 2.343 -3.613 1.00 0.00 C ATOM 976 CG HIS A 61 7.482 1.505 -2.592 1.00 0.00 C ATOM 977 ND1 HIS A 61 8.845 1.622 -2.365 1.00 0.00 N ATOM 978 CD2 HIS A 61 7.043 0.527 -1.737 1.00 0.00 C ATOM 979 CE1 HIS A 61 9.173 0.736 -1.406 1.00 0.00 C ATOM 980 NE2 HIS A 61 8.111 0.044 -0.987 1.00 0.00 N ATOM 0 H HIS A 61 6.345 -0.405 -4.688 1.00 0.00 H new ATOM 0 HA HIS A 61 6.415 2.310 -5.742 1.00 0.00 H new ATOM 0 HB2 HIS A 61 7.237 3.318 -3.701 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.732 2.519 -3.292 1.00 0.00 H new ATOM 0 HD1 HIS A 61 9.483 2.262 -2.838 1.00 0.00 H new ATOM 0 HD2 HIS A 61 6.022 0.183 -1.658 1.00 0.00 H new ATOM 0 HE1 HIS A 61 10.174 0.601 -1.022 1.00 0.00 H new ATOM 989 N ASP A 62 9.012 2.161 -5.717 1.00 0.00 N ATOM 990 CA ASP A 62 10.398 1.874 -6.069 1.00 0.00 C ATOM 991 C ASP A 62 11.279 1.911 -4.823 1.00 0.00 C ATOM 992 O ASP A 62 11.434 2.956 -4.192 1.00 0.00 O ATOM 993 CB ASP A 62 10.907 2.904 -7.076 1.00 0.00 C ATOM 994 CG ASP A 62 12.209 2.420 -7.709 1.00 0.00 C ATOM 995 OD1 ASP A 62 12.821 1.529 -7.142 1.00 0.00 O ATOM 996 OD2 ASP A 62 12.573 2.948 -8.745 1.00 0.00 O ATOM 0 H ASP A 62 8.745 3.141 -5.810 1.00 0.00 H new ATOM 0 HA ASP A 62 10.442 0.879 -6.512 1.00 0.00 H new ATOM 0 HB2 ASP A 62 10.157 3.069 -7.849 1.00 0.00 H new ATOM 0 HB3 ASP A 62 11.069 3.861 -6.579 1.00 0.00 H new ATOM 1001 N SER A 63 11.849 0.764 -4.475 1.00 0.00 N ATOM 1002 CA SER A 63 12.707 0.676 -3.301 1.00 0.00 C ATOM 1003 C SER A 63 13.816 1.720 -3.369 1.00 0.00 C ATOM 1004 O SER A 63 14.410 2.072 -2.350 1.00 0.00 O ATOM 1005 CB SER A 63 13.321 -0.726 -3.206 1.00 0.00 C ATOM 1006 OG SER A 63 14.560 -0.651 -2.513 1.00 0.00 O ATOM 0 H SER A 63 11.734 -0.112 -4.985 1.00 0.00 H new ATOM 0 HA SER A 63 12.101 0.866 -2.415 1.00 0.00 H new ATOM 0 HB2 SER A 63 12.640 -1.399 -2.685 1.00 0.00 H new ATOM 0 HB3 SER A 63 13.474 -1.137 -4.204 1.00 0.00 H new ATOM 0 HG SER A 63 14.954 -1.546 -2.449 1.00 0.00 H new ATOM 1012 N LEU A 64 14.094 2.211 -4.571 1.00 0.00 N ATOM 1013 CA LEU A 64 15.134 3.209 -4.747 1.00 0.00 C ATOM 1014 C LEU A 64 14.642 4.583 -4.298 1.00 0.00 C ATOM 1015 O LEU A 64 15.249 5.220 -3.439 1.00 0.00 O ATOM 1016 CB LEU A 64 15.530 3.265 -6.223 1.00 0.00 C ATOM 1017 CG LEU A 64 16.209 1.950 -6.634 1.00 0.00 C ATOM 1018 CD1 LEU A 64 16.360 1.915 -8.159 1.00 0.00 C ATOM 1019 CD2 LEU A 64 17.594 1.827 -5.971 1.00 0.00 C ATOM 0 H LEU A 64 13.617 1.935 -5.429 1.00 0.00 H new ATOM 0 HA LEU A 64 15.996 2.934 -4.139 1.00 0.00 H new ATOM 0 HB2 LEU A 64 14.647 3.436 -6.839 1.00 0.00 H new ATOM 0 HB3 LEU A 64 16.206 4.102 -6.395 1.00 0.00 H new ATOM 0 HG LEU A 64 15.592 1.114 -6.304 1.00 0.00 H new ATOM 0 HD11 LEU A 64 16.842 0.983 -8.456 1.00 0.00 H new ATOM 0 HD12 LEU A 64 15.376 1.979 -8.624 1.00 0.00 H new ATOM 0 HD13 LEU A 64 16.970 2.758 -8.484 1.00 0.00 H new ATOM 0 HD21 LEU A 64 18.060 0.889 -6.274 1.00 0.00 H new ATOM 0 HD22 LEU A 64 18.222 2.662 -6.283 1.00 0.00 H new ATOM 0 HD23 LEU A 64 17.481 1.843 -4.887 1.00 0.00 H new ATOM 1031 N LEU A 65 13.539 5.036 -4.886 1.00 0.00 N ATOM 1032 CA LEU A 65 12.983 6.338 -4.539 1.00 0.00 C ATOM 1033 C LEU A 65 12.512 6.355 -3.090 1.00 0.00 C ATOM 1034 O LEU A 65 12.751 7.315 -2.361 1.00 0.00 O ATOM 1035 CB LEU A 65 11.807 6.660 -5.460 1.00 0.00 C ATOM 1036 CG LEU A 65 12.314 6.875 -6.894 1.00 0.00 C ATOM 1037 CD1 LEU A 65 11.123 6.875 -7.856 1.00 0.00 C ATOM 1038 CD2 LEU A 65 13.072 8.213 -7.010 1.00 0.00 C ATOM 0 H LEU A 65 13.017 4.526 -5.598 1.00 0.00 H new ATOM 0 HA LEU A 65 13.763 7.089 -4.662 1.00 0.00 H new ATOM 0 HB2 LEU A 65 11.083 5.846 -5.439 1.00 0.00 H new ATOM 0 HB3 LEU A 65 11.292 7.554 -5.109 1.00 0.00 H new ATOM 0 HG LEU A 65 12.999 6.067 -7.150 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.478 7.027 -8.875 1.00 0.00 H new ATOM 0 HD12 LEU A 65 10.604 5.919 -7.792 1.00 0.00 H new ATOM 0 HD13 LEU A 65 10.438 7.679 -7.587 1.00 0.00 H new ATOM 0 HD21 LEU A 65 13.422 8.345 -8.034 1.00 0.00 H new ATOM 0 HD22 LEU A 65 12.405 9.033 -6.746 1.00 0.00 H new ATOM 0 HD23 LEU A 65 13.926 8.208 -6.332 1.00 0.00 H new ATOM 1050 N ILE A 66 11.843 5.283 -2.681 1.00 0.00 N ATOM 1051 CA ILE A 66 11.341 5.183 -1.315 1.00 0.00 C ATOM 1052 C ILE A 66 11.406 3.746 -0.835 1.00 0.00 C ATOM 1053 O ILE A 66 11.105 2.818 -1.586 1.00 0.00 O ATOM 1054 CB ILE A 66 9.899 5.679 -1.252 1.00 0.00 C ATOM 1055 CG1 ILE A 66 9.429 5.666 0.204 1.00 0.00 C ATOM 1056 CG2 ILE A 66 8.999 4.771 -2.093 1.00 0.00 C ATOM 1057 CD1 ILE A 66 8.093 6.397 0.314 1.00 0.00 C ATOM 0 H ILE A 66 11.637 4.476 -3.270 1.00 0.00 H new ATOM 0 HA ILE A 66 11.964 5.802 -0.669 1.00 0.00 H new ATOM 0 HB ILE A 66 9.845 6.694 -1.647 1.00 0.00 H new ATOM 0 HG12 ILE A 66 9.324 4.639 0.554 1.00 0.00 H new ATOM 0 HG13 ILE A 66 10.172 6.146 0.841 1.00 0.00 H new ATOM 0 HG21 ILE A 66 7.971 5.131 -2.044 1.00 0.00 H new ATOM 0 HG22 ILE A 66 9.338 4.782 -3.129 1.00 0.00 H new ATOM 0 HG23 ILE A 66 9.046 3.753 -1.706 1.00 0.00 H new ATOM 0 HD11 ILE A 66 7.758 6.388 1.351 1.00 0.00 H new ATOM 0 HD12 ILE A 66 8.214 7.428 -0.019 1.00 0.00 H new ATOM 0 HD13 ILE A 66 7.353 5.898 -0.311 1.00 0.00 H new ATOM 1069 N SER A 67 11.805 3.560 0.420 1.00 0.00 N ATOM 1070 CA SER A 67 11.911 2.213 0.983 1.00 0.00 C ATOM 1071 C SER A 67 10.666 1.868 1.808 1.00 0.00 C ATOM 1072 O SER A 67 9.915 2.760 2.207 1.00 0.00 O ATOM 1073 CB SER A 67 13.164 2.106 1.867 1.00 0.00 C ATOM 1074 OG SER A 67 12.791 2.194 3.238 1.00 0.00 O ATOM 0 H SER A 67 12.058 4.312 1.061 1.00 0.00 H new ATOM 0 HA SER A 67 11.990 1.505 0.158 1.00 0.00 H new ATOM 0 HB2 SER A 67 13.675 1.162 1.679 1.00 0.00 H new ATOM 0 HB3 SER A 67 13.865 2.903 1.619 1.00 0.00 H new ATOM 0 HG SER A 67 13.591 2.124 3.800 1.00 0.00 H new ATOM 1080 N PRO A 68 10.438 0.599 2.078 1.00 0.00 N ATOM 1081 CA PRO A 68 9.261 0.148 2.889 1.00 0.00 C ATOM 1082 C PRO A 68 9.218 0.812 4.269 1.00 0.00 C ATOM 1083 O PRO A 68 8.146 1.093 4.804 1.00 0.00 O ATOM 1084 CB PRO A 68 9.465 -1.376 3.024 1.00 0.00 C ATOM 1085 CG PRO A 68 10.363 -1.755 1.895 1.00 0.00 C ATOM 1086 CD PRO A 68 11.268 -0.546 1.652 1.00 0.00 C ATOM 0 HA PRO A 68 8.317 0.417 2.414 1.00 0.00 H new ATOM 0 HB2 PRO A 68 9.913 -1.629 3.985 1.00 0.00 H new ATOM 0 HB3 PRO A 68 8.515 -1.907 2.966 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.951 -2.639 2.144 1.00 0.00 H new ATOM 0 HG3 PRO A 68 9.786 -1.997 1.002 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.189 -0.611 2.231 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.556 -0.465 0.604 1.00 0.00 H new ATOM 1094 N PHE A 69 10.393 1.041 4.846 1.00 0.00 N ATOM 1095 CA PHE A 69 10.482 1.648 6.171 1.00 0.00 C ATOM 1096 C PHE A 69 9.793 3.007 6.190 1.00 0.00 C ATOM 1097 O PHE A 69 9.100 3.347 7.148 1.00 0.00 O ATOM 1098 CB PHE A 69 11.948 1.813 6.575 1.00 0.00 C ATOM 1099 CG PHE A 69 12.571 0.454 6.794 1.00 0.00 C ATOM 1100 CD1 PHE A 69 12.476 -0.168 8.045 1.00 0.00 C ATOM 1101 CD2 PHE A 69 13.246 -0.184 5.745 1.00 0.00 C ATOM 1102 CE1 PHE A 69 13.054 -1.426 8.248 1.00 0.00 C ATOM 1103 CE2 PHE A 69 13.825 -1.443 5.948 1.00 0.00 C ATOM 1104 CZ PHE A 69 13.729 -2.064 7.199 1.00 0.00 C ATOM 0 H PHE A 69 11.293 0.817 4.421 1.00 0.00 H new ATOM 0 HA PHE A 69 9.981 0.991 6.881 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.491 2.352 5.799 1.00 0.00 H new ATOM 0 HB3 PHE A 69 12.020 2.408 7.486 1.00 0.00 H new ATOM 0 HD1 PHE A 69 11.956 0.324 8.854 1.00 0.00 H new ATOM 0 HD2 PHE A 69 13.320 0.295 4.780 1.00 0.00 H new ATOM 0 HE1 PHE A 69 12.980 -1.905 9.213 1.00 0.00 H new ATOM 0 HE2 PHE A 69 14.346 -1.935 5.140 1.00 0.00 H new ATOM 0 HZ PHE A 69 14.175 -3.035 7.356 1.00 0.00 H new ATOM 1114 N GLN A 70 9.991 3.778 5.131 1.00 0.00 N ATOM 1115 CA GLN A 70 9.385 5.099 5.043 1.00 0.00 C ATOM 1116 C GLN A 70 7.864 4.990 4.998 1.00 0.00 C ATOM 1117 O GLN A 70 7.158 5.758 5.649 1.00 0.00 O ATOM 1118 CB GLN A 70 9.885 5.816 3.787 1.00 0.00 C ATOM 1119 CG GLN A 70 9.316 7.234 3.751 1.00 0.00 C ATOM 1120 CD GLN A 70 9.963 8.028 2.622 1.00 0.00 C ATOM 1121 OE1 GLN A 70 9.270 8.515 1.729 1.00 0.00 O ATOM 1122 NE2 GLN A 70 11.259 8.183 2.604 1.00 0.00 N ATOM 0 H GLN A 70 10.561 3.515 4.327 1.00 0.00 H new ATOM 0 HA GLN A 70 9.669 5.670 5.927 1.00 0.00 H new ATOM 0 HB2 GLN A 70 10.974 5.849 3.783 1.00 0.00 H new ATOM 0 HB3 GLN A 70 9.580 5.267 2.896 1.00 0.00 H new ATOM 0 HG2 GLN A 70 8.236 7.198 3.608 1.00 0.00 H new ATOM 0 HG3 GLN A 70 9.495 7.731 4.705 1.00 0.00 H new ATOM 0 HE21 GLN A 70 11.831 7.779 3.345 1.00 0.00 H new ATOM 0 HE22 GLN A 70 11.699 8.709 1.849 1.00 0.00 H new ATOM 1131 N ILE A 71 7.367 4.029 4.225 1.00 0.00 N ATOM 1132 CA ILE A 71 5.927 3.832 4.106 1.00 0.00 C ATOM 1133 C ILE A 71 5.332 3.414 5.448 1.00 0.00 C ATOM 1134 O ILE A 71 4.289 3.921 5.861 1.00 0.00 O ATOM 1135 CB ILE A 71 5.634 2.759 3.054 1.00 0.00 C ATOM 1136 CG1 ILE A 71 6.033 3.279 1.669 1.00 0.00 C ATOM 1137 CG2 ILE A 71 4.137 2.429 3.054 1.00 0.00 C ATOM 1138 CD1 ILE A 71 6.016 2.126 0.663 1.00 0.00 C ATOM 0 H ILE A 71 7.933 3.381 3.677 1.00 0.00 H new ATOM 0 HA ILE A 71 5.471 4.773 3.799 1.00 0.00 H new ATOM 0 HB ILE A 71 6.205 1.861 3.290 1.00 0.00 H new ATOM 0 HG12 ILE A 71 5.345 4.062 1.351 1.00 0.00 H new ATOM 0 HG13 ILE A 71 7.027 3.725 1.709 1.00 0.00 H new ATOM 0 HG21 ILE A 71 3.933 1.665 2.304 1.00 0.00 H new ATOM 0 HG22 ILE A 71 3.846 2.059 4.037 1.00 0.00 H new ATOM 0 HG23 ILE A 71 3.566 3.328 2.821 1.00 0.00 H new ATOM 0 HD11 ILE A 71 6.300 2.498 -0.321 1.00 0.00 H new ATOM 0 HD12 ILE A 71 6.722 1.358 0.978 1.00 0.00 H new ATOM 0 HD13 ILE A 71 5.014 1.700 0.615 1.00 0.00 H new ATOM 1150 N ALA A 72 6.000 2.486 6.123 1.00 0.00 N ATOM 1151 CA ALA A 72 5.523 2.007 7.413 1.00 0.00 C ATOM 1152 C ALA A 72 5.585 3.118 8.454 1.00 0.00 C ATOM 1153 O ALA A 72 4.673 3.274 9.264 1.00 0.00 O ATOM 1154 CB ALA A 72 6.373 0.823 7.876 1.00 0.00 C ATOM 0 H ALA A 72 6.866 2.054 5.801 1.00 0.00 H new ATOM 0 HA ALA A 72 4.487 1.689 7.301 1.00 0.00 H new ATOM 0 HB1 ALA A 72 6.010 0.470 8.841 1.00 0.00 H new ATOM 0 HB2 ALA A 72 6.303 0.017 7.145 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.413 1.137 7.972 1.00 0.00 H new ATOM 1160 N LYS A 73 6.669 3.885 8.426 1.00 0.00 N ATOM 1161 CA LYS A 73 6.843 4.978 9.371 1.00 0.00 C ATOM 1162 C LYS A 73 5.774 6.044 9.159 1.00 0.00 C ATOM 1163 O LYS A 73 5.268 6.626 10.116 1.00 0.00 O ATOM 1164 CB LYS A 73 8.230 5.603 9.203 1.00 0.00 C ATOM 1165 CG LYS A 73 8.449 6.661 10.285 1.00 0.00 C ATOM 1166 CD LYS A 73 9.859 7.240 10.157 1.00 0.00 C ATOM 1167 CE LYS A 73 10.084 8.288 11.250 1.00 0.00 C ATOM 1168 NZ LYS A 73 11.463 8.841 11.133 1.00 0.00 N ATOM 0 H LYS A 73 7.435 3.770 7.763 1.00 0.00 H new ATOM 0 HA LYS A 73 6.747 4.577 10.380 1.00 0.00 H new ATOM 0 HB2 LYS A 73 8.998 4.833 9.272 1.00 0.00 H new ATOM 0 HB3 LYS A 73 8.320 6.054 8.215 1.00 0.00 H new ATOM 0 HG2 LYS A 73 7.709 7.455 10.187 1.00 0.00 H new ATOM 0 HG3 LYS A 73 8.314 6.219 11.272 1.00 0.00 H new ATOM 0 HD2 LYS A 73 10.599 6.445 10.244 1.00 0.00 H new ATOM 0 HD3 LYS A 73 9.990 7.691 9.174 1.00 0.00 H new ATOM 0 HE2 LYS A 73 9.351 9.089 11.157 1.00 0.00 H new ATOM 0 HE3 LYS A 73 9.943 7.839 12.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 11.616 9.553 11.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 12.156 8.073 11.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 11.581 9.284 10.199 1.00 0.00 H new ATOM 1182 N ALA A 74 5.439 6.294 7.897 1.00 0.00 N ATOM 1183 CA ALA A 74 4.431 7.296 7.572 1.00 0.00 C ATOM 1184 C ALA A 74 3.074 6.896 8.139 1.00 0.00 C ATOM 1185 O ALA A 74 2.318 7.738 8.617 1.00 0.00 O ATOM 1186 CB ALA A 74 4.324 7.454 6.053 1.00 0.00 C ATOM 0 H ALA A 74 5.846 5.822 7.090 1.00 0.00 H new ATOM 0 HA ALA A 74 4.732 8.244 8.017 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.569 8.204 5.818 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.287 7.770 5.651 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.040 6.501 5.607 1.00 0.00 H new ATOM 1192 N LEU A 75 2.769 5.607 8.082 1.00 0.00 N ATOM 1193 CA LEU A 75 1.498 5.107 8.595 1.00 0.00 C ATOM 1194 C LEU A 75 1.419 5.278 10.110 1.00 0.00 C ATOM 1195 O LEU A 75 0.371 5.626 10.652 1.00 0.00 O ATOM 1196 CB LEU A 75 1.337 3.633 8.233 1.00 0.00 C ATOM 1197 CG LEU A 75 1.163 3.490 6.714 1.00 0.00 C ATOM 1198 CD1 LEU A 75 1.269 2.011 6.334 1.00 0.00 C ATOM 1199 CD2 LEU A 75 -0.204 4.052 6.264 1.00 0.00 C ATOM 0 H LEU A 75 3.379 4.891 7.688 1.00 0.00 H new ATOM 0 HA LEU A 75 0.693 5.683 8.140 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.210 3.070 8.564 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.473 3.214 8.749 1.00 0.00 H new ATOM 0 HG LEU A 75 1.946 4.058 6.212 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.146 1.903 5.256 1.00 0.00 H new ATOM 0 HD12 LEU A 75 2.247 1.629 6.628 1.00 0.00 H new ATOM 0 HD13 LEU A 75 0.490 1.447 6.847 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -0.306 3.940 5.185 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.004 3.505 6.762 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -0.268 5.108 6.527 1.00 0.00 H new ATOM 1211 N ASN A 76 2.534 5.020 10.786 1.00 0.00 N ATOM 1212 CA ASN A 76 2.583 5.132 12.238 1.00 0.00 C ATOM 1213 C ASN A 76 2.263 6.559 12.679 1.00 0.00 C ATOM 1214 O ASN A 76 1.781 6.779 13.791 1.00 0.00 O ATOM 1215 CB ASN A 76 3.978 4.735 12.743 1.00 0.00 C ATOM 1216 CG ASN A 76 4.118 3.217 12.776 1.00 0.00 C ATOM 1217 OD1 ASN A 76 4.203 2.624 13.851 1.00 0.00 O ATOM 1218 ND2 ASN A 76 4.146 2.549 11.656 1.00 0.00 N ATOM 0 H ASN A 76 3.412 4.733 10.353 1.00 0.00 H new ATOM 0 HA ASN A 76 1.837 4.460 12.663 1.00 0.00 H new ATOM 0 HB2 ASN A 76 4.742 5.163 12.094 1.00 0.00 H new ATOM 0 HB3 ASN A 76 4.141 5.144 13.740 1.00 0.00 H new ATOM 0 HD21 ASN A 76 4.238 1.533 11.670 1.00 0.00 H new ATOM 0 HD22 ASN A 76 4.075 3.042 10.766 1.00 0.00 H new ATOM 1225 N GLU A 77 2.542 7.524 11.812 1.00 0.00 N ATOM 1226 CA GLU A 77 2.288 8.923 12.141 1.00 0.00 C ATOM 1227 C GLU A 77 0.871 9.096 12.681 1.00 0.00 C ATOM 1228 O GLU A 77 0.641 9.878 13.601 1.00 0.00 O ATOM 1229 CB GLU A 77 2.461 9.792 10.894 1.00 0.00 C ATOM 1230 CG GLU A 77 3.920 9.745 10.437 1.00 0.00 C ATOM 1231 CD GLU A 77 4.092 10.542 9.148 1.00 0.00 C ATOM 1232 OE1 GLU A 77 3.107 11.083 8.672 1.00 0.00 O ATOM 1233 OE2 GLU A 77 5.207 10.601 8.655 1.00 0.00 O ATOM 0 H GLU A 77 2.940 7.368 10.886 1.00 0.00 H new ATOM 0 HA GLU A 77 3.002 9.231 12.905 1.00 0.00 H new ATOM 0 HB2 GLU A 77 1.808 9.437 10.097 1.00 0.00 H new ATOM 0 HB3 GLU A 77 2.170 10.820 11.111 1.00 0.00 H new ATOM 0 HG2 GLU A 77 4.566 10.153 11.215 1.00 0.00 H new ATOM 0 HG3 GLU A 77 4.226 8.711 10.278 1.00 0.00 H new ATOM 1240 N ALA A 78 -0.074 8.360 12.103 1.00 0.00 N ATOM 1241 CA ALA A 78 -1.465 8.438 12.538 1.00 0.00 C ATOM 1242 C ALA A 78 -1.669 7.642 13.825 1.00 0.00 C ATOM 1243 O ALA A 78 -2.787 7.238 14.144 1.00 0.00 O ATOM 1244 CB ALA A 78 -2.389 7.900 11.438 1.00 0.00 C ATOM 0 H ALA A 78 0.096 7.707 11.338 1.00 0.00 H new ATOM 0 HA ALA A 78 -1.710 9.482 12.732 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.425 7.962 11.771 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.262 8.495 10.533 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -2.137 6.861 11.227 1.00 0.00 H new ATOM 1308 N ALA A 82 2.198 0.030 11.679 1.00 0.00 N ATOM 1309 CA ALA A 82 2.356 -0.747 10.458 1.00 0.00 C ATOM 1310 C ALA A 82 3.531 -1.711 10.598 1.00 0.00 C ATOM 1311 O ALA A 82 4.579 -1.347 11.132 1.00 0.00 O ATOM 1312 CB ALA A 82 2.598 0.188 9.271 1.00 0.00 C ATOM 0 HA ALA A 82 1.444 -1.318 10.286 1.00 0.00 H new ATOM 0 HB1 ALA A 82 2.715 -0.401 8.362 1.00 0.00 H new ATOM 0 HB2 ALA A 82 1.749 0.862 9.160 1.00 0.00 H new ATOM 0 HB3 ALA A 82 3.503 0.770 9.445 1.00 0.00 H new ATOM 1318 N ASN A 83 3.351 -2.938 10.115 1.00 0.00 N ATOM 1319 CA ASN A 83 4.405 -3.953 10.190 1.00 0.00 C ATOM 1320 C ASN A 83 4.574 -4.635 8.838 1.00 0.00 C ATOM 1321 O ASN A 83 3.595 -5.011 8.198 1.00 0.00 O ATOM 1322 CB ASN A 83 4.038 -4.999 11.242 1.00 0.00 C ATOM 1323 CG ASN A 83 3.612 -4.306 12.530 1.00 0.00 C ATOM 1324 OD1 ASN A 83 4.457 -3.917 13.336 1.00 0.00 O ATOM 1325 ND2 ASN A 83 2.342 -4.116 12.764 1.00 0.00 N ATOM 0 H ASN A 83 2.490 -3.255 9.669 1.00 0.00 H new ATOM 0 HA ASN A 83 5.341 -3.468 10.466 1.00 0.00 H new ATOM 0 HB2 ASN A 83 3.230 -5.631 10.874 1.00 0.00 H new ATOM 0 HB3 ASN A 83 4.891 -5.651 11.433 1.00 0.00 H new ATOM 0 HD21 ASN A 83 2.046 -3.643 13.618 1.00 0.00 H new ATOM 0 HD22 ASN A 83 1.646 -4.440 12.093 1.00 0.00 H new ATOM 1332 N VAL A 84 5.820 -4.794 8.407 1.00 0.00 N ATOM 1333 CA VAL A 84 6.100 -5.434 7.125 1.00 0.00 C ATOM 1334 C VAL A 84 6.270 -6.936 7.304 1.00 0.00 C ATOM 1335 O VAL A 84 7.281 -7.399 7.830 1.00 0.00 O ATOM 1336 CB VAL A 84 7.377 -4.849 6.529 1.00 0.00 C ATOM 1337 CG1 VAL A 84 7.689 -5.543 5.203 1.00 0.00 C ATOM 1338 CG2 VAL A 84 7.189 -3.350 6.289 1.00 0.00 C ATOM 0 H VAL A 84 6.647 -4.492 8.921 1.00 0.00 H new ATOM 0 HA VAL A 84 5.261 -5.251 6.454 1.00 0.00 H new ATOM 0 HB VAL A 84 8.204 -5.005 7.222 1.00 0.00 H new ATOM 0 HG11 VAL A 84 8.601 -5.124 4.779 1.00 0.00 H new ATOM 0 HG12 VAL A 84 7.826 -6.611 5.374 1.00 0.00 H new ATOM 0 HG13 VAL A 84 6.863 -5.390 4.509 1.00 0.00 H new ATOM 0 HG21 VAL A 84 8.101 -2.932 5.863 1.00 0.00 H new ATOM 0 HG22 VAL A 84 6.361 -3.193 5.598 1.00 0.00 H new ATOM 0 HG23 VAL A 84 6.970 -2.855 7.235 1.00 0.00 H new