USER MOD reduce.3.24.130724 H: found=0, std=0, add=518, rem=0, adj=17 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 170:sc= -1.99 USER MOD Set 1.2: A 56 THR OG1 : rot 62:sc= 0.767 USER MOD Set 2.1: A 27 CYS SG : rot -59:sc= 0.333 USER MOD Set 2.2: A 28 CYS SG : rot -23:sc= -0.332 USER MOD Set 3.1: A 19 SER OG : rot 128:sc= 1.78 USER MOD Set 3.2: A 61 HIS : no HE2:sc= -2.89! C(o=-1.1!,f=-4.2!) USER MOD Single : A 17 GLN : amide:sc= -0.19 K(o=-0.19,f=-0.82) USER MOD Single : A 18 LYS NZ :NH3+ -157:sc= -0.969 (180deg=-1.63) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 18:sc= 0.488! USER MOD Single : A 30 SER OG : rot -39:sc= 0.0128 USER MOD Single : A 37 ASN : amide:sc= -3.44! K(o=-3.4!,f=-1.7) USER MOD Single : A 40 LYS NZ :NH3+ -128:sc= -1.88 (180deg=-4.43!) 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 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0.0113 USER MOD Single : A 70 GLN : amide:sc= -6.94! C(o=-6.9!,f=-15!) USER MOD Single : A 73 LYS NZ :NH3+ 165:sc= -0.0164 (180deg=-0.341) USER MOD Single : A 76 ASN : amide:sc= 1.05 K(o=1.1,f=-0.31) USER MOD Single : A 83 ASN : amide:sc= -3.88! K(o=-3.9!,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 275 N GLN A 17 9.201 -2.895 -6.034 1.00 0.00 N ATOM 276 CA GLN A 17 9.231 -3.842 -4.924 1.00 0.00 C ATOM 277 C GLN A 17 7.904 -3.822 -4.172 1.00 0.00 C ATOM 278 O GLN A 17 7.595 -2.866 -3.460 1.00 0.00 O ATOM 279 CB GLN A 17 10.367 -3.478 -3.965 1.00 0.00 C ATOM 280 CG GLN A 17 10.560 -4.605 -2.948 1.00 0.00 C ATOM 281 CD GLN A 17 11.100 -5.849 -3.649 1.00 0.00 C ATOM 282 OE1 GLN A 17 11.988 -5.748 -4.495 1.00 0.00 O ATOM 283 NE2 GLN A 17 10.606 -7.019 -3.354 1.00 0.00 N ATOM 0 HA GLN A 17 9.396 -4.843 -5.323 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.289 -3.316 -4.523 1.00 0.00 H new ATOM 0 HB3 GLN A 17 10.137 -2.545 -3.450 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.251 -4.288 -2.167 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.612 -4.834 -2.461 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.870 -7.100 -2.652 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.956 -7.854 -3.825 1.00 0.00 H new ATOM 292 N LYS A 18 7.130 -4.888 -4.336 1.00 0.00 N ATOM 293 CA LYS A 18 5.839 -4.997 -3.667 1.00 0.00 C ATOM 294 C LYS A 18 6.031 -5.443 -2.222 1.00 0.00 C ATOM 295 O LYS A 18 6.886 -6.280 -1.931 1.00 0.00 O ATOM 296 CB LYS A 18 4.956 -6.010 -4.398 1.00 0.00 C ATOM 297 CG LYS A 18 4.639 -5.488 -5.799 1.00 0.00 C ATOM 298 CD LYS A 18 3.776 -6.509 -6.543 1.00 0.00 C ATOM 299 CE LYS A 18 3.512 -6.013 -7.966 1.00 0.00 C ATOM 300 NZ LYS A 18 2.760 -4.728 -7.913 1.00 0.00 N ATOM 0 H LYS A 18 7.372 -5.686 -4.924 1.00 0.00 H new ATOM 0 HA LYS A 18 5.357 -4.020 -3.680 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.464 -6.972 -4.463 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.033 -6.173 -3.841 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.116 -4.534 -5.733 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.563 -5.308 -6.349 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.280 -7.475 -6.571 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.833 -6.656 -6.017 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.455 -5.873 -8.495 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.942 -6.757 -8.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.250 -4.587 -8.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.079 -4.756 -7.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.425 -3.942 -7.766 1.00 0.00 H new ATOM 314 N SER A 19 5.234 -4.881 -1.322 1.00 0.00 N ATOM 315 CA SER A 19 5.321 -5.224 0.097 1.00 0.00 C ATOM 316 C SER A 19 3.952 -5.104 0.751 1.00 0.00 C ATOM 317 O SER A 19 3.079 -4.393 0.255 1.00 0.00 O ATOM 318 CB SER A 19 6.308 -4.290 0.800 1.00 0.00 C ATOM 319 OG SER A 19 6.044 -2.950 0.412 1.00 0.00 O ATOM 0 H SER A 19 4.521 -4.187 -1.546 1.00 0.00 H new ATOM 0 HA SER A 19 5.670 -6.253 0.187 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.216 -4.392 1.881 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.331 -4.561 0.540 1.00 0.00 H new ATOM 0 HG SER A 19 5.948 -2.391 1.211 1.00 0.00 H new ATOM 325 N TYR A 20 3.772 -5.808 1.868 1.00 0.00 N ATOM 326 CA TYR A 20 2.501 -5.784 2.596 1.00 0.00 C ATOM 327 C TYR A 20 2.705 -5.211 3.992 1.00 0.00 C ATOM 328 O TYR A 20 3.567 -5.672 4.740 1.00 0.00 O ATOM 329 CB TYR A 20 1.944 -7.203 2.707 1.00 0.00 C ATOM 330 CG TYR A 20 1.690 -7.748 1.322 1.00 0.00 C ATOM 331 CD1 TYR A 20 0.530 -7.384 0.624 1.00 0.00 C ATOM 332 CD2 TYR A 20 2.614 -8.620 0.734 1.00 0.00 C ATOM 333 CE1 TYR A 20 0.297 -7.892 -0.659 1.00 0.00 C ATOM 334 CE2 TYR A 20 2.381 -9.128 -0.550 1.00 0.00 C ATOM 335 CZ TYR A 20 1.222 -8.764 -1.247 1.00 0.00 C ATOM 336 OH TYR A 20 0.991 -9.265 -2.513 1.00 0.00 O ATOM 0 H TYR A 20 4.487 -6.401 2.289 1.00 0.00 H new ATOM 0 HA TYR A 20 1.796 -5.155 2.051 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.649 -7.842 3.238 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.019 -7.199 3.284 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.184 -6.712 1.076 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.508 -8.901 1.271 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.597 -7.611 -1.196 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.095 -9.800 -1.003 1.00 0.00 H new ATOM 0 HH TYR A 20 1.731 -9.853 -2.772 1.00 0.00 H new ATOM 346 N PHE A 21 1.906 -4.206 4.336 1.00 0.00 N ATOM 347 CA PHE A 21 1.997 -3.564 5.649 1.00 0.00 C ATOM 348 C PHE A 21 0.762 -3.890 6.480 1.00 0.00 C ATOM 349 O PHE A 21 -0.354 -3.504 6.132 1.00 0.00 O ATOM 350 CB PHE A 21 2.115 -2.050 5.478 1.00 0.00 C ATOM 351 CG PHE A 21 3.318 -1.740 4.615 1.00 0.00 C ATOM 352 CD1 PHE A 21 3.245 -1.921 3.228 1.00 0.00 C ATOM 353 CD2 PHE A 21 4.503 -1.261 5.195 1.00 0.00 C ATOM 354 CE1 PHE A 21 4.348 -1.629 2.427 1.00 0.00 C ATOM 355 CE2 PHE A 21 5.608 -0.970 4.386 1.00 0.00 C ATOM 356 CZ PHE A 21 5.528 -1.154 3.001 1.00 0.00 C ATOM 0 H PHE A 21 1.187 -3.816 3.726 1.00 0.00 H new ATOM 0 HA PHE A 21 2.881 -3.940 6.164 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.210 -1.652 5.018 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.216 -1.569 6.451 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.334 -2.287 2.779 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.562 -1.117 6.264 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.289 -1.771 1.358 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.522 -0.604 4.831 1.00 0.00 H new ATOM 0 HZ PHE A 21 6.380 -0.928 2.376 1.00 0.00 H new ATOM 366 N ASP A 22 0.968 -4.604 7.581 1.00 0.00 N ATOM 367 CA ASP A 22 -0.139 -4.978 8.456 1.00 0.00 C ATOM 368 C ASP A 22 -0.468 -3.839 9.412 1.00 0.00 C ATOM 369 O ASP A 22 0.360 -3.453 10.237 1.00 0.00 O ATOM 370 CB ASP A 22 0.229 -6.226 9.259 1.00 0.00 C ATOM 371 CG ASP A 22 0.247 -7.445 8.346 1.00 0.00 C ATOM 372 OD1 ASP A 22 -0.142 -7.307 7.198 1.00 0.00 O ATOM 373 OD2 ASP A 22 0.643 -8.502 8.810 1.00 0.00 O ATOM 0 H ASP A 22 1.883 -4.934 7.888 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.012 -5.188 7.839 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.206 -6.095 9.724 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.490 -6.375 10.065 1.00 0.00 H new ATOM 378 N VAL A 23 -1.682 -3.302 9.295 1.00 0.00 N ATOM 379 CA VAL A 23 -2.113 -2.199 10.158 1.00 0.00 C ATOM 380 C VAL A 23 -2.927 -2.728 11.333 1.00 0.00 C ATOM 381 O VAL A 23 -4.128 -2.966 11.213 1.00 0.00 O ATOM 382 CB VAL A 23 -2.965 -1.217 9.356 1.00 0.00 C ATOM 383 CG1 VAL A 23 -3.143 0.071 10.158 1.00 0.00 C ATOM 384 CG2 VAL A 23 -2.266 -0.900 8.031 1.00 0.00 C ATOM 0 H VAL A 23 -2.380 -3.608 8.618 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.227 -1.691 10.539 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.941 -1.660 9.155 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.751 0.774 9.588 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.638 -0.154 11.102 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.167 0.514 10.357 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.873 -0.199 7.458 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.291 -0.456 8.231 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.136 -1.819 7.459 1.00 0.00 H new ATOM 394 N LEU A 24 -2.262 -2.915 12.465 1.00 0.00 N ATOM 395 CA LEU A 24 -2.926 -3.422 13.659 1.00 0.00 C ATOM 396 C LEU A 24 -3.982 -2.438 14.144 1.00 0.00 C ATOM 397 O LEU A 24 -5.079 -2.831 14.535 1.00 0.00 O ATOM 398 CB LEU A 24 -1.888 -3.665 14.764 1.00 0.00 C ATOM 399 CG LEU A 24 -1.176 -5.008 14.523 1.00 0.00 C ATOM 400 CD1 LEU A 24 -2.143 -6.196 14.763 1.00 0.00 C ATOM 401 CD2 LEU A 24 -0.646 -5.046 13.078 1.00 0.00 C ATOM 0 H LEU A 24 -1.267 -2.724 12.582 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.419 -4.362 13.413 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.160 -2.854 14.777 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.376 -3.671 15.739 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.346 -5.099 15.224 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.617 -7.134 14.587 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.503 -6.170 15.791 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.989 -6.120 14.080 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.140 -5.995 12.901 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.479 -4.943 12.382 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.057 -4.227 12.927 1.00 0.00 H new ATOM 413 N GLY A 25 -3.638 -1.159 14.122 1.00 0.00 N ATOM 414 CA GLY A 25 -4.564 -0.129 14.569 1.00 0.00 C ATOM 415 C GLY A 25 -5.578 0.198 13.484 1.00 0.00 C ATOM 416 O GLY A 25 -5.847 1.364 13.205 1.00 0.00 O ATOM 0 H GLY A 25 -2.734 -0.812 13.803 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.082 -0.465 15.467 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.011 0.771 14.838 1.00 0.00 H new ATOM 420 N ILE A 26 -6.141 -0.842 12.874 1.00 0.00 N ATOM 421 CA ILE A 26 -7.130 -0.648 11.818 1.00 0.00 C ATOM 422 C ILE A 26 -8.526 -0.547 12.416 1.00 0.00 C ATOM 423 O ILE A 26 -8.925 -1.386 13.224 1.00 0.00 O ATOM 424 CB ILE A 26 -7.079 -1.818 10.828 1.00 0.00 C ATOM 425 CG1 ILE A 26 -8.057 -1.562 9.667 1.00 0.00 C ATOM 426 CG2 ILE A 26 -7.461 -3.114 11.546 1.00 0.00 C ATOM 427 CD1 ILE A 26 -7.660 -0.290 8.900 1.00 0.00 C ATOM 0 H ILE A 26 -5.932 -1.817 13.090 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.899 0.279 11.292 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.068 -1.909 10.431 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.059 -2.416 8.990 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.071 -1.459 10.054 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.424 -3.945 10.841 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.761 -3.298 12.361 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.470 -3.023 11.948 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.362 -0.124 8.083 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.682 0.564 9.576 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.654 -0.407 8.496 1.00 0.00 H new ATOM 439 N CYS A 27 -9.266 0.487 12.017 1.00 0.00 N ATOM 440 CA CYS A 27 -10.628 0.696 12.524 1.00 0.00 C ATOM 441 C CYS A 27 -11.601 0.971 11.383 1.00 0.00 C ATOM 442 O CYS A 27 -11.346 1.813 10.523 1.00 0.00 O ATOM 443 CB CYS A 27 -10.641 1.875 13.498 1.00 0.00 C ATOM 444 SG CYS A 27 -12.341 2.458 13.751 1.00 0.00 S ATOM 0 H CYS A 27 -8.951 1.190 11.349 1.00 0.00 H new ATOM 0 HA CYS A 27 -10.943 -0.212 13.037 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -10.206 1.574 14.451 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.025 2.685 13.108 1.00 0.00 H new ATOM 0 HG CYS A 27 -12.848 2.826 12.612 1.00 0.00 H new ATOM 449 N CYS A 28 -12.726 0.258 11.400 1.00 0.00 N ATOM 450 CA CYS A 28 -13.755 0.431 10.382 1.00 0.00 C ATOM 451 C CYS A 28 -13.121 0.618 9.008 1.00 0.00 C ATOM 452 O CYS A 28 -11.949 0.304 8.807 1.00 0.00 O ATOM 453 CB CYS A 28 -14.616 1.651 10.733 1.00 0.00 C ATOM 454 SG CYS A 28 -13.723 3.170 10.312 1.00 0.00 S ATOM 0 H CYS A 28 -12.946 -0.443 12.107 1.00 0.00 H new ATOM 0 HA CYS A 28 -14.380 -0.461 10.353 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -15.560 1.610 10.190 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -14.859 1.643 11.796 1.00 0.00 H new ATOM 0 HG CYS A 28 -12.446 2.929 10.284 1.00 0.00 H new ATOM 459 N THR A 29 -13.904 1.134 8.065 1.00 0.00 N ATOM 460 CA THR A 29 -13.418 1.371 6.706 1.00 0.00 C ATOM 461 C THR A 29 -13.318 2.868 6.435 1.00 0.00 C ATOM 462 O THR A 29 -12.783 3.285 5.412 1.00 0.00 O ATOM 463 CB THR A 29 -14.371 0.725 5.690 1.00 0.00 C ATOM 464 OG1 THR A 29 -14.331 1.458 4.475 1.00 0.00 O ATOM 465 CG2 THR A 29 -15.797 0.735 6.245 1.00 0.00 C ATOM 0 H THR A 29 -14.878 1.397 8.215 1.00 0.00 H new ATOM 0 HA THR A 29 -12.428 0.926 6.606 1.00 0.00 H new ATOM 0 HB THR A 29 -14.062 -0.304 5.506 1.00 0.00 H new ATOM 0 HG1 THR A 29 -13.523 2.012 4.454 1.00 0.00 H new ATOM 0 HG21 THR A 29 -16.472 0.276 5.522 1.00 0.00 H new ATOM 0 HG22 THR A 29 -15.828 0.173 7.178 1.00 0.00 H new ATOM 0 HG23 THR A 29 -16.108 1.763 6.430 1.00 0.00 H new ATOM 473 N SER A 30 -13.833 3.673 7.358 1.00 0.00 N ATOM 474 CA SER A 30 -13.789 5.123 7.198 1.00 0.00 C ATOM 475 C SER A 30 -12.348 5.619 7.185 1.00 0.00 C ATOM 476 O SER A 30 -12.073 6.739 6.756 1.00 0.00 O ATOM 477 CB SER A 30 -14.551 5.799 8.339 1.00 0.00 C ATOM 478 OG SER A 30 -14.650 7.194 8.075 1.00 0.00 O ATOM 0 H SER A 30 -14.281 3.351 8.216 1.00 0.00 H new ATOM 0 HA SER A 30 -14.257 5.377 6.247 1.00 0.00 H new ATOM 0 HB2 SER A 30 -15.546 5.364 8.436 1.00 0.00 H new ATOM 0 HB3 SER A 30 -14.036 5.632 9.285 1.00 0.00 H new ATOM 0 HG SER A 30 -13.808 7.514 7.689 1.00 0.00 H new ATOM 484 N GLU A 31 -11.431 4.779 7.667 1.00 0.00 N ATOM 485 CA GLU A 31 -10.011 5.138 7.711 1.00 0.00 C ATOM 486 C GLU A 31 -9.321 4.760 6.405 1.00 0.00 C ATOM 487 O GLU A 31 -8.111 4.930 6.263 1.00 0.00 O ATOM 488 CB GLU A 31 -9.327 4.432 8.896 1.00 0.00 C ATOM 489 CG GLU A 31 -9.422 5.289 10.164 1.00 0.00 C ATOM 490 CD GLU A 31 -10.877 5.407 10.612 1.00 0.00 C ATOM 491 OE1 GLU A 31 -11.686 5.849 9.813 1.00 0.00 O ATOM 492 OE2 GLU A 31 -11.158 5.055 11.744 1.00 0.00 O ATOM 0 H GLU A 31 -11.643 3.850 8.031 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.929 6.217 7.844 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.796 3.464 9.069 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.281 4.241 8.657 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.824 4.843 10.959 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.011 6.280 9.974 1.00 0.00 H new ATOM 499 N VAL A 32 -10.096 4.276 5.455 1.00 0.00 N ATOM 500 CA VAL A 32 -9.550 3.912 4.158 1.00 0.00 C ATOM 501 C VAL A 32 -8.904 5.143 3.505 1.00 0.00 C ATOM 502 O VAL A 32 -7.731 5.100 3.128 1.00 0.00 O ATOM 503 CB VAL A 32 -10.669 3.342 3.250 1.00 0.00 C ATOM 504 CG1 VAL A 32 -10.331 3.558 1.765 1.00 0.00 C ATOM 505 CG2 VAL A 32 -10.833 1.846 3.516 1.00 0.00 C ATOM 0 H VAL A 32 -11.100 4.125 5.553 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.789 3.143 4.291 1.00 0.00 H new ATOM 0 HB VAL A 32 -11.597 3.866 3.479 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -11.131 3.150 1.147 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -10.228 4.625 1.567 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -9.395 3.052 1.528 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -11.620 1.447 2.877 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.896 1.333 3.300 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -11.100 1.689 4.561 1.00 0.00 H new ATOM 515 N PRO A 33 -9.646 6.217 3.343 1.00 0.00 N ATOM 516 CA PRO A 33 -9.125 7.458 2.699 1.00 0.00 C ATOM 517 C PRO A 33 -7.914 8.019 3.438 1.00 0.00 C ATOM 518 O PRO A 33 -7.029 8.627 2.834 1.00 0.00 O ATOM 519 CB PRO A 33 -10.330 8.433 2.752 1.00 0.00 C ATOM 520 CG PRO A 33 -11.231 7.886 3.809 1.00 0.00 C ATOM 521 CD PRO A 33 -11.056 6.385 3.747 1.00 0.00 C ATOM 0 HA PRO A 33 -8.770 7.282 1.684 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.007 9.445 2.995 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -10.838 8.483 1.789 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -10.963 8.273 4.792 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.268 8.169 3.627 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.255 5.918 4.711 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.736 5.931 3.026 1.00 0.00 H new ATOM 529 N ILE A 34 -7.886 7.809 4.745 1.00 0.00 N ATOM 530 CA ILE A 34 -6.787 8.302 5.562 1.00 0.00 C ATOM 531 C ILE A 34 -5.493 7.599 5.193 1.00 0.00 C ATOM 532 O ILE A 34 -4.448 8.235 5.050 1.00 0.00 O ATOM 533 CB ILE A 34 -7.092 8.082 7.046 1.00 0.00 C ATOM 534 CG1 ILE A 34 -8.460 8.697 7.391 1.00 0.00 C ATOM 535 CG2 ILE A 34 -6.009 8.742 7.902 1.00 0.00 C ATOM 536 CD1 ILE A 34 -8.504 10.183 7.013 1.00 0.00 C ATOM 0 H ILE A 34 -8.607 7.304 5.261 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.672 9.370 5.376 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.112 7.011 7.250 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -9.248 8.160 6.863 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.656 8.583 8.457 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.231 8.582 8.957 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.040 8.303 7.665 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.983 9.812 7.695 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.481 10.594 7.267 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.730 10.721 7.561 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.332 10.291 5.942 1.00 0.00 H new ATOM 548 N ILE A 35 -5.565 6.284 5.042 1.00 0.00 N ATOM 549 CA ILE A 35 -4.387 5.508 4.692 1.00 0.00 C ATOM 550 C ILE A 35 -3.881 5.897 3.306 1.00 0.00 C ATOM 551 O ILE A 35 -2.685 6.078 3.104 1.00 0.00 O ATOM 552 CB ILE A 35 -4.729 4.015 4.709 1.00 0.00 C ATOM 553 CG1 ILE A 35 -5.037 3.581 6.144 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.536 3.208 4.179 1.00 0.00 C ATOM 555 CD1 ILE A 35 -5.698 2.200 6.125 1.00 0.00 C ATOM 0 H ILE A 35 -6.419 5.738 5.155 1.00 0.00 H new ATOM 0 HA ILE A 35 -3.605 5.715 5.423 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.599 3.835 4.077 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.119 3.549 6.731 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.696 4.306 6.622 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.781 2.146 4.192 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.313 3.517 3.158 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.666 3.387 4.811 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.919 1.888 7.146 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.624 2.248 5.552 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.023 1.480 5.664 1.00 0.00 H new ATOM 567 N GLU A 36 -4.803 6.030 2.359 1.00 0.00 N ATOM 568 CA GLU A 36 -4.435 6.390 0.995 1.00 0.00 C ATOM 569 C GLU A 36 -3.809 7.780 0.954 1.00 0.00 C ATOM 570 O GLU A 36 -2.913 8.046 0.152 1.00 0.00 O ATOM 571 CB GLU A 36 -5.676 6.365 0.099 1.00 0.00 C ATOM 572 CG GLU A 36 -6.179 4.925 -0.036 1.00 0.00 C ATOM 573 CD GLU A 36 -7.488 4.905 -0.819 1.00 0.00 C ATOM 574 OE1 GLU A 36 -7.943 5.969 -1.203 1.00 0.00 O ATOM 575 OE2 GLU A 36 -8.017 3.823 -1.022 1.00 0.00 O ATOM 0 H GLU A 36 -5.803 5.895 2.509 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.705 5.665 0.633 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.457 6.996 0.523 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.437 6.772 -0.884 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.432 4.315 -0.544 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.329 4.489 0.951 1.00 0.00 H new ATOM 582 N ASN A 37 -4.286 8.660 1.823 1.00 0.00 N ATOM 583 CA ASN A 37 -3.768 10.018 1.880 1.00 0.00 C ATOM 584 C ASN A 37 -2.296 10.016 2.273 1.00 0.00 C ATOM 585 O ASN A 37 -1.504 10.802 1.755 1.00 0.00 O ATOM 586 CB ASN A 37 -4.567 10.841 2.896 1.00 0.00 C ATOM 587 CG ASN A 37 -5.982 11.072 2.377 1.00 0.00 C ATOM 588 OD1 ASN A 37 -6.830 11.597 3.100 1.00 0.00 O ATOM 589 ND2 ASN A 37 -6.296 10.702 1.165 1.00 0.00 N ATOM 0 H ASN A 37 -5.027 8.459 2.495 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.867 10.464 0.891 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.602 10.320 3.853 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.074 11.797 3.071 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.244 10.848 0.817 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.594 10.267 0.566 1.00 0.00 H new ATOM 596 N ILE A 38 -1.934 9.134 3.197 1.00 0.00 N ATOM 597 CA ILE A 38 -0.553 9.056 3.655 1.00 0.00 C ATOM 598 C ILE A 38 0.372 8.650 2.513 1.00 0.00 C ATOM 599 O ILE A 38 1.439 9.231 2.333 1.00 0.00 O ATOM 600 CB ILE A 38 -0.443 8.038 4.799 1.00 0.00 C ATOM 601 CG1 ILE A 38 -1.208 8.557 6.038 1.00 0.00 C ATOM 602 CG2 ILE A 38 1.040 7.813 5.153 1.00 0.00 C ATOM 603 CD1 ILE A 38 -0.329 9.506 6.871 1.00 0.00 C ATOM 0 H ILE A 38 -2.569 8.470 3.639 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.250 10.040 4.013 1.00 0.00 H new ATOM 0 HB ILE A 38 -0.882 7.092 4.482 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.112 9.077 5.720 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.525 7.715 6.653 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.115 7.090 5.965 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.569 7.433 4.279 1.00 0.00 H new ATOM 0 HG23 ILE A 38 1.487 8.757 5.465 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.891 9.857 7.737 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.562 8.976 7.207 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.034 10.359 6.260 1.00 0.00 H new ATOM 615 N LEU A 39 -0.046 7.657 1.746 1.00 0.00 N ATOM 616 CA LEU A 39 0.754 7.186 0.622 1.00 0.00 C ATOM 617 C LEU A 39 0.906 8.289 -0.416 1.00 0.00 C ATOM 618 O LEU A 39 1.973 8.454 -1.008 1.00 0.00 O ATOM 619 CB LEU A 39 0.093 5.946 -0.007 1.00 0.00 C ATOM 620 CG LEU A 39 0.567 4.676 0.708 1.00 0.00 C ATOM 621 CD1 LEU A 39 0.257 4.772 2.200 1.00 0.00 C ATOM 622 CD2 LEU A 39 -0.150 3.466 0.114 1.00 0.00 C ATOM 0 H LEU A 39 -0.928 7.163 1.878 1.00 0.00 H new ATOM 0 HA LEU A 39 1.746 6.912 0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.992 6.028 0.062 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.341 5.890 -1.067 1.00 0.00 H new ATOM 0 HG LEU A 39 1.643 4.567 0.575 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.597 3.866 2.701 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.770 5.635 2.623 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.818 4.884 2.342 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.184 2.560 0.620 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.226 3.579 0.247 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.079 3.393 -0.949 1.00 0.00 H new ATOM 634 N LYS A 40 -0.161 9.038 -0.634 1.00 0.00 N ATOM 635 CA LYS A 40 -0.128 10.114 -1.610 1.00 0.00 C ATOM 636 C LYS A 40 0.978 11.106 -1.270 1.00 0.00 C ATOM 637 O LYS A 40 1.665 11.612 -2.155 1.00 0.00 O ATOM 638 CB LYS A 40 -1.479 10.831 -1.642 1.00 0.00 C ATOM 639 CG LYS A 40 -1.609 11.642 -2.933 1.00 0.00 C ATOM 640 CD LYS A 40 -3.025 12.214 -3.035 1.00 0.00 C ATOM 641 CE LYS A 40 -3.286 13.196 -1.883 1.00 0.00 C ATOM 642 NZ LYS A 40 -3.760 12.437 -0.690 1.00 0.00 N ATOM 0 H LYS A 40 -1.053 8.923 -0.154 1.00 0.00 H new ATOM 0 HA LYS A 40 0.075 9.688 -2.593 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.288 10.103 -1.577 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.572 11.489 -0.778 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.877 12.450 -2.943 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.398 11.010 -3.795 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.152 12.722 -3.991 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.755 11.405 -3.005 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.375 13.743 -1.642 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.032 13.933 -2.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.643 12.859 -0.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.932 11.446 -0.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.036 12.475 0.056 1.00 0.00 H new ATOM 656 N SER A 41 1.143 11.377 0.019 1.00 0.00 N ATOM 657 CA SER A 41 2.172 12.305 0.468 1.00 0.00 C ATOM 658 C SER A 41 3.559 11.796 0.087 1.00 0.00 C ATOM 659 O SER A 41 4.462 12.579 -0.206 1.00 0.00 O ATOM 660 CB SER A 41 2.089 12.481 1.984 1.00 0.00 C ATOM 661 OG SER A 41 0.935 13.248 2.305 1.00 0.00 O ATOM 0 H SER A 41 0.581 10.970 0.767 1.00 0.00 H new ATOM 0 HA SER A 41 2.005 13.266 -0.019 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.041 11.508 2.473 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.985 12.979 2.354 1.00 0.00 H new ATOM 0 HG SER A 41 0.878 13.361 3.277 1.00 0.00 H new ATOM 667 N LEU A 42 3.718 10.477 0.097 1.00 0.00 N ATOM 668 CA LEU A 42 4.999 9.865 -0.242 1.00 0.00 C ATOM 669 C LEU A 42 5.265 9.984 -1.734 1.00 0.00 C ATOM 670 O LEU A 42 4.339 9.940 -2.545 1.00 0.00 O ATOM 671 CB LEU A 42 5.000 8.390 0.159 1.00 0.00 C ATOM 672 CG LEU A 42 4.635 8.260 1.642 1.00 0.00 C ATOM 673 CD1 LEU A 42 4.605 6.782 2.033 1.00 0.00 C ATOM 674 CD2 LEU A 42 5.664 9.013 2.507 1.00 0.00 C ATOM 0 H LEU A 42 2.981 9.814 0.335 1.00 0.00 H new ATOM 0 HA LEU A 42 5.785 10.388 0.303 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.287 7.836 -0.451 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.982 7.954 -0.024 1.00 0.00 H new ATOM 0 HG LEU A 42 3.650 8.697 1.809 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.345 6.690 3.088 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.862 6.261 1.429 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.586 6.340 1.861 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.396 8.915 3.559 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.655 8.590 2.344 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.669 10.067 2.231 1.00 0.00 H new ATOM 686 N ASP A 43 6.539 10.138 -2.095 1.00 0.00 N ATOM 687 CA ASP A 43 6.930 10.264 -3.500 1.00 0.00 C ATOM 688 C ASP A 43 7.661 9.012 -3.969 1.00 0.00 C ATOM 689 O ASP A 43 8.780 8.740 -3.537 1.00 0.00 O ATOM 690 CB ASP A 43 7.836 11.480 -3.682 1.00 0.00 C ATOM 691 CG ASP A 43 7.997 11.785 -5.167 1.00 0.00 C ATOM 692 OD1 ASP A 43 7.537 10.988 -5.968 1.00 0.00 O ATOM 693 OD2 ASP A 43 8.573 12.813 -5.482 1.00 0.00 O ATOM 0 H ASP A 43 7.317 10.178 -1.436 1.00 0.00 H new ATOM 0 HA ASP A 43 6.027 10.389 -4.097 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.411 12.342 -3.168 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.811 11.290 -3.232 1.00 0.00 H new ATOM 698 N GLY A 44 7.022 8.251 -4.857 1.00 0.00 N ATOM 699 CA GLY A 44 7.623 7.025 -5.384 1.00 0.00 C ATOM 700 C GLY A 44 6.575 5.925 -5.520 1.00 0.00 C ATOM 701 O GLY A 44 6.789 4.936 -6.222 1.00 0.00 O ATOM 0 H GLY A 44 6.094 8.459 -5.225 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.076 7.225 -6.355 1.00 0.00 H new ATOM 0 HA3 GLY A 44 8.422 6.692 -4.722 1.00 0.00 H new ATOM 705 N VAL A 45 5.443 6.102 -4.846 1.00 0.00 N ATOM 706 CA VAL A 45 4.370 5.115 -4.903 1.00 0.00 C ATOM 707 C VAL A 45 3.627 5.208 -6.230 1.00 0.00 C ATOM 708 O VAL A 45 3.259 6.296 -6.673 1.00 0.00 O ATOM 709 CB VAL A 45 3.389 5.343 -3.754 1.00 0.00 C ATOM 710 CG1 VAL A 45 4.155 5.408 -2.433 1.00 0.00 C ATOM 711 CG2 VAL A 45 2.640 6.659 -3.974 1.00 0.00 C ATOM 0 H VAL A 45 5.245 6.912 -4.259 1.00 0.00 H new ATOM 0 HA VAL A 45 4.811 4.122 -4.814 1.00 0.00 H new ATOM 0 HB VAL A 45 2.675 4.520 -3.720 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.455 5.571 -1.614 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.687 4.470 -2.274 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.870 6.230 -2.467 1.00 0.00 H new ATOM 0 HG21 VAL A 45 1.940 6.821 -3.154 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.354 7.482 -4.010 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.092 6.613 -4.915 1.00 0.00 H new ATOM 721 N LYS A 46 3.407 4.058 -6.862 1.00 0.00 N ATOM 722 CA LYS A 46 2.701 4.014 -8.143 1.00 0.00 C ATOM 723 C LYS A 46 1.221 3.728 -7.938 1.00 0.00 C ATOM 724 O LYS A 46 0.365 4.414 -8.494 1.00 0.00 O ATOM 725 CB LYS A 46 3.323 2.929 -9.027 1.00 0.00 C ATOM 726 CG LYS A 46 4.684 3.401 -9.570 1.00 0.00 C ATOM 727 CD LYS A 46 4.488 4.248 -10.833 1.00 0.00 C ATOM 728 CE LYS A 46 5.847 4.690 -11.365 1.00 0.00 C ATOM 729 NZ LYS A 46 5.644 5.544 -12.567 1.00 0.00 N ATOM 0 H LYS A 46 3.705 3.148 -6.512 1.00 0.00 H new ATOM 0 HA LYS A 46 2.796 4.985 -8.628 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.451 2.011 -8.453 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.654 2.697 -9.855 1.00 0.00 H new ATOM 0 HG2 LYS A 46 5.204 3.984 -8.810 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.312 2.539 -9.796 1.00 0.00 H new ATOM 0 HD2 LYS A 46 3.959 3.672 -11.592 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.873 5.119 -10.608 1.00 0.00 H new ATOM 0 HE2 LYS A 46 6.390 5.243 -10.598 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.452 3.820 -11.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.567 5.850 -12.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 5.142 5.001 -13.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.081 6.379 -12.308 1.00 0.00 H new ATOM 743 N GLU A 47 0.927 2.712 -7.137 1.00 0.00 N ATOM 744 CA GLU A 47 -0.457 2.341 -6.869 1.00 0.00 C ATOM 745 C GLU A 47 -0.563 1.592 -5.547 1.00 0.00 C ATOM 746 O GLU A 47 0.413 1.016 -5.065 1.00 0.00 O ATOM 747 CB GLU A 47 -0.991 1.465 -8.004 1.00 0.00 C ATOM 748 CG GLU A 47 0.062 0.420 -8.379 1.00 0.00 C ATOM 749 CD GLU A 47 -0.502 -0.539 -9.421 1.00 0.00 C ATOM 750 OE1 GLU A 47 -1.677 -0.858 -9.328 1.00 0.00 O ATOM 751 OE2 GLU A 47 0.248 -0.942 -10.295 1.00 0.00 O ATOM 0 H GLU A 47 1.622 2.134 -6.665 1.00 0.00 H new ATOM 0 HA GLU A 47 -1.053 3.251 -6.804 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.913 0.973 -7.695 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.233 2.081 -8.870 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.952 0.913 -8.771 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.369 -0.134 -7.492 1.00 0.00 H new ATOM 758 N TYR A 48 -1.758 1.606 -4.970 1.00 0.00 N ATOM 759 CA TYR A 48 -1.997 0.927 -3.702 1.00 0.00 C ATOM 760 C TYR A 48 -3.478 0.628 -3.518 1.00 0.00 C ATOM 761 O TYR A 48 -4.331 1.247 -4.154 1.00 0.00 O ATOM 762 CB TYR A 48 -1.491 1.790 -2.540 1.00 0.00 C ATOM 763 CG TYR A 48 -1.931 3.219 -2.752 1.00 0.00 C ATOM 764 CD1 TYR A 48 -3.268 3.582 -2.554 1.00 0.00 C ATOM 765 CD2 TYR A 48 -0.997 4.182 -3.159 1.00 0.00 C ATOM 766 CE1 TYR A 48 -3.671 4.906 -2.760 1.00 0.00 C ATOM 767 CE2 TYR A 48 -1.402 5.507 -3.365 1.00 0.00 C ATOM 768 CZ TYR A 48 -2.738 5.869 -3.165 1.00 0.00 C ATOM 769 OH TYR A 48 -3.137 7.175 -3.365 1.00 0.00 O ATOM 0 H TYR A 48 -2.575 2.078 -5.358 1.00 0.00 H new ATOM 0 HA TYR A 48 -1.453 -0.018 -3.712 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.882 1.413 -1.595 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -0.404 1.737 -2.479 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -3.989 2.840 -2.242 1.00 0.00 H new ATOM 0 HD2 TYR A 48 0.035 3.902 -3.314 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -4.703 5.186 -2.607 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.683 6.249 -3.678 1.00 0.00 H new ATOM 0 HH TYR A 48 -2.367 7.714 -3.642 1.00 0.00 H new ATOM 779 N SER A 49 -3.778 -0.328 -2.643 1.00 0.00 N ATOM 780 CA SER A 49 -5.163 -0.706 -2.376 1.00 0.00 C ATOM 781 C SER A 49 -5.344 -1.045 -0.903 1.00 0.00 C ATOM 782 O SER A 49 -4.535 -1.765 -0.318 1.00 0.00 O ATOM 783 CB SER A 49 -5.545 -1.916 -3.232 1.00 0.00 C ATOM 784 OG SER A 49 -6.961 -2.012 -3.299 1.00 0.00 O ATOM 0 H SER A 49 -3.085 -0.853 -2.109 1.00 0.00 H new ATOM 0 HA SER A 49 -5.809 0.135 -2.627 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.128 -1.814 -4.234 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.127 -2.827 -2.803 1.00 0.00 H new ATOM 0 HG SER A 49 -7.211 -2.785 -3.848 1.00 0.00 H new ATOM 790 N VAL A 50 -6.413 -0.524 -0.302 1.00 0.00 N ATOM 791 CA VAL A 50 -6.698 -0.779 1.107 1.00 0.00 C ATOM 792 C VAL A 50 -7.789 -1.831 1.238 1.00 0.00 C ATOM 793 O VAL A 50 -8.927 -1.613 0.819 1.00 0.00 O ATOM 794 CB VAL A 50 -7.155 0.511 1.783 1.00 0.00 C ATOM 795 CG1 VAL A 50 -7.238 0.290 3.293 1.00 0.00 C ATOM 796 CG2 VAL A 50 -6.147 1.623 1.484 1.00 0.00 C ATOM 0 H VAL A 50 -7.094 0.076 -0.768 1.00 0.00 H new ATOM 0 HA VAL A 50 -5.790 -1.142 1.589 1.00 0.00 H new ATOM 0 HB VAL A 50 -8.136 0.797 1.403 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.564 1.210 3.778 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -7.952 -0.505 3.506 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -6.257 0.007 3.674 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -6.470 2.546 1.965 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -5.167 1.338 1.867 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -6.085 1.778 0.407 1.00 0.00 H new ATOM 806 N ILE A 51 -7.440 -2.974 1.828 1.00 0.00 N ATOM 807 CA ILE A 51 -8.399 -4.061 2.020 1.00 0.00 C ATOM 808 C ILE A 51 -8.672 -4.259 3.506 1.00 0.00 C ATOM 809 O ILE A 51 -7.897 -4.904 4.211 1.00 0.00 O ATOM 810 CB ILE A 51 -7.835 -5.357 1.428 1.00 0.00 C ATOM 811 CG1 ILE A 51 -7.466 -5.130 -0.039 1.00 0.00 C ATOM 812 CG2 ILE A 51 -8.898 -6.453 1.511 1.00 0.00 C ATOM 813 CD1 ILE A 51 -6.690 -6.338 -0.565 1.00 0.00 C ATOM 0 H ILE A 51 -6.503 -3.171 2.180 1.00 0.00 H new ATOM 0 HA ILE A 51 -9.331 -3.805 1.515 1.00 0.00 H new ATOM 0 HB ILE A 51 -6.948 -5.656 1.987 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -8.368 -4.978 -0.632 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.864 -4.227 -0.138 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.501 -7.377 1.091 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -9.172 -6.616 2.553 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -9.780 -6.148 0.948 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -6.428 -6.175 -1.610 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.780 -6.469 0.021 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -7.308 -7.232 -0.481 1.00 0.00 H new ATOM 825 N VAL A 52 -9.781 -3.698 3.969 1.00 0.00 N ATOM 826 CA VAL A 52 -10.167 -3.814 5.371 1.00 0.00 C ATOM 827 C VAL A 52 -10.695 -5.221 5.666 1.00 0.00 C ATOM 828 O VAL A 52 -10.422 -5.780 6.728 1.00 0.00 O ATOM 829 CB VAL A 52 -11.255 -2.768 5.718 1.00 0.00 C ATOM 830 CG1 VAL A 52 -11.090 -2.300 7.164 1.00 0.00 C ATOM 831 CG2 VAL A 52 -11.134 -1.571 4.766 1.00 0.00 C ATOM 0 H VAL A 52 -10.429 -3.158 3.396 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.285 -3.629 5.984 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.239 -3.223 5.606 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -11.860 -1.565 7.398 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.186 -3.153 7.836 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -10.106 -1.848 7.290 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -11.899 -0.834 5.009 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.148 -1.119 4.873 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -11.269 -1.908 3.738 1.00 0.00 H new ATOM 841 N PRO A 53 -11.454 -5.787 4.758 1.00 0.00 N ATOM 842 CA PRO A 53 -12.043 -7.145 4.938 1.00 0.00 C ATOM 843 C PRO A 53 -10.980 -8.200 5.242 1.00 0.00 C ATOM 844 O PRO A 53 -11.244 -9.177 5.943 1.00 0.00 O ATOM 845 CB PRO A 53 -12.739 -7.424 3.591 1.00 0.00 C ATOM 846 CG PRO A 53 -12.990 -6.076 2.995 1.00 0.00 C ATOM 847 CD PRO A 53 -11.833 -5.206 3.454 1.00 0.00 C ATOM 0 HA PRO A 53 -12.725 -7.187 5.787 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -12.110 -8.031 2.941 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -13.671 -7.971 3.735 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -13.033 -6.130 1.907 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -13.944 -5.670 3.332 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -11.004 -5.236 2.746 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -12.131 -4.162 3.552 1.00 0.00 H new ATOM 855 N SER A 54 -9.780 -7.996 4.704 1.00 0.00 N ATOM 856 CA SER A 54 -8.673 -8.933 4.906 1.00 0.00 C ATOM 857 C SER A 54 -7.584 -8.296 5.761 1.00 0.00 C ATOM 858 O SER A 54 -6.547 -8.908 6.019 1.00 0.00 O ATOM 859 CB SER A 54 -8.088 -9.345 3.555 1.00 0.00 C ATOM 860 OG SER A 54 -7.442 -8.228 2.958 1.00 0.00 O ATOM 0 H SER A 54 -9.547 -7.190 4.124 1.00 0.00 H new ATOM 0 HA SER A 54 -9.055 -9.815 5.421 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.378 -10.161 3.688 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.879 -9.714 2.901 1.00 0.00 H new ATOM 0 HG SER A 54 -6.931 -8.525 2.176 1.00 0.00 H new ATOM 866 N ARG A 55 -7.826 -7.065 6.201 1.00 0.00 N ATOM 867 CA ARG A 55 -6.858 -6.358 7.030 1.00 0.00 C ATOM 868 C ARG A 55 -5.472 -6.421 6.407 1.00 0.00 C ATOM 869 O ARG A 55 -4.470 -6.531 7.114 1.00 0.00 O ATOM 870 CB ARG A 55 -6.809 -6.981 8.425 1.00 0.00 C ATOM 871 CG ARG A 55 -8.121 -6.698 9.157 1.00 0.00 C ATOM 872 CD ARG A 55 -8.087 -7.357 10.537 1.00 0.00 C ATOM 873 NE ARG A 55 -9.325 -7.080 11.257 1.00 0.00 N ATOM 874 CZ ARG A 55 -9.600 -7.682 12.407 1.00 0.00 C ATOM 875 NH1 ARG A 55 -8.757 -8.542 12.911 1.00 0.00 N ATOM 876 NH2 ARG A 55 -10.714 -7.416 13.036 1.00 0.00 N ATOM 0 H ARG A 55 -8.677 -6.540 5.999 1.00 0.00 H new ATOM 0 HA ARG A 55 -7.169 -5.316 7.103 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -6.647 -8.056 8.349 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -5.970 -6.572 8.988 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.268 -5.623 9.259 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.962 -7.082 8.580 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -7.952 -8.433 10.431 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.235 -6.984 11.106 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.991 -6.412 10.870 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -7.887 -8.751 12.421 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -8.968 -9.005 13.795 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.374 -6.745 12.643 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.924 -7.880 13.920 1.00 0.00 H new ATOM 890 N THR A 56 -5.420 -6.357 5.078 1.00 0.00 N ATOM 891 CA THR A 56 -4.149 -6.409 4.353 1.00 0.00 C ATOM 892 C THR A 56 -3.997 -5.180 3.467 1.00 0.00 C ATOM 893 O THR A 56 -4.920 -4.802 2.748 1.00 0.00 O ATOM 894 CB THR A 56 -4.093 -7.667 3.487 1.00 0.00 C ATOM 895 OG1 THR A 56 -4.285 -8.811 4.308 1.00 0.00 O ATOM 896 CG2 THR A 56 -2.730 -7.755 2.800 1.00 0.00 C ATOM 0 H THR A 56 -6.242 -6.269 4.480 1.00 0.00 H new ATOM 0 HA THR A 56 -3.336 -6.431 5.079 1.00 0.00 H new ATOM 0 HB THR A 56 -4.877 -7.624 2.730 1.00 0.00 H new ATOM 0 HG1 THR A 56 -5.168 -8.766 4.730 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.691 -8.652 2.183 1.00 0.00 H new ATOM 0 HG22 THR A 56 -2.581 -6.876 2.173 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.944 -7.799 3.554 1.00 0.00 H new ATOM 904 N VAL A 57 -2.823 -4.560 3.526 1.00 0.00 N ATOM 905 CA VAL A 57 -2.539 -3.365 2.730 1.00 0.00 C ATOM 906 C VAL A 57 -1.468 -3.667 1.694 1.00 0.00 C ATOM 907 O VAL A 57 -0.443 -4.272 2.007 1.00 0.00 O ATOM 908 CB VAL A 57 -2.058 -2.231 3.634 1.00 0.00 C ATOM 909 CG1 VAL A 57 -1.760 -0.995 2.785 1.00 0.00 C ATOM 910 CG2 VAL A 57 -3.150 -1.900 4.655 1.00 0.00 C ATOM 0 H VAL A 57 -2.049 -4.864 4.117 1.00 0.00 H new ATOM 0 HA VAL A 57 -3.456 -3.062 2.225 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.152 -2.538 4.156 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.417 -0.185 3.429 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.985 -1.232 2.056 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -2.666 -0.685 2.264 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.810 -1.091 5.302 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.055 -1.591 4.132 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.363 -2.782 5.259 1.00 0.00 H new ATOM 920 N ILE A 58 -1.718 -3.247 0.456 1.00 0.00 N ATOM 921 CA ILE A 58 -0.775 -3.474 -0.642 1.00 0.00 C ATOM 922 C ILE A 58 -0.419 -2.161 -1.317 1.00 0.00 C ATOM 923 O ILE A 58 -1.295 -1.373 -1.675 1.00 0.00 O ATOM 924 CB ILE A 58 -1.393 -4.419 -1.672 1.00 0.00 C ATOM 925 CG1 ILE A 58 -0.396 -4.662 -2.809 1.00 0.00 C ATOM 926 CG2 ILE A 58 -2.676 -3.808 -2.237 1.00 0.00 C ATOM 927 CD1 ILE A 58 -0.958 -5.708 -3.768 1.00 0.00 C ATOM 0 H ILE A 58 -2.565 -2.747 0.186 1.00 0.00 H new ATOM 0 HA ILE A 58 0.131 -3.921 -0.231 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.632 -5.367 -1.189 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -0.203 -3.731 -3.342 1.00 0.00 H new ATOM 0 HG13 ILE A 58 0.558 -5.000 -2.404 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -3.110 -4.487 -2.970 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.388 -3.644 -1.428 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -2.446 -2.856 -2.716 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -0.247 -5.880 -4.576 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.128 -6.641 -3.230 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -1.901 -5.352 -4.183 1.00 0.00 H new ATOM 939 N VAL A 59 0.880 -1.936 -1.492 1.00 0.00 N ATOM 940 CA VAL A 59 1.363 -0.716 -2.136 1.00 0.00 C ATOM 941 C VAL A 59 2.574 -1.014 -3.011 1.00 0.00 C ATOM 942 O VAL A 59 3.507 -1.697 -2.586 1.00 0.00 O ATOM 943 CB VAL A 59 1.732 0.330 -1.078 1.00 0.00 C ATOM 944 CG1 VAL A 59 2.664 -0.300 -0.046 1.00 0.00 C ATOM 945 CG2 VAL A 59 2.435 1.521 -1.742 1.00 0.00 C ATOM 0 H VAL A 59 1.615 -2.579 -1.199 1.00 0.00 H new ATOM 0 HA VAL A 59 0.565 -0.322 -2.766 1.00 0.00 H new ATOM 0 HB VAL A 59 0.824 0.680 -0.588 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.928 0.442 0.707 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.162 -1.140 0.433 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.569 -0.652 -0.540 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.694 2.260 -0.983 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.342 1.177 -2.238 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.769 1.973 -2.477 1.00 0.00 H new ATOM 955 N VAL A 60 2.557 -0.495 -4.235 1.00 0.00 N ATOM 956 CA VAL A 60 3.666 -0.702 -5.162 1.00 0.00 C ATOM 957 C VAL A 60 4.488 0.573 -5.270 1.00 0.00 C ATOM 958 O VAL A 60 3.960 1.637 -5.602 1.00 0.00 O ATOM 959 CB VAL A 60 3.130 -1.088 -6.542 1.00 0.00 C ATOM 960 CG1 VAL A 60 4.276 -1.636 -7.400 1.00 0.00 C ATOM 961 CG2 VAL A 60 2.043 -2.155 -6.390 1.00 0.00 C ATOM 0 H VAL A 60 1.793 0.069 -4.607 1.00 0.00 H new ATOM 0 HA VAL A 60 4.297 -1.508 -4.787 1.00 0.00 H new ATOM 0 HB VAL A 60 2.705 -0.209 -7.026 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.895 -1.911 -8.383 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.046 -0.872 -7.510 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.704 -2.515 -6.918 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.662 -2.429 -7.374 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.463 -3.036 -5.905 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.228 -1.761 -5.782 1.00 0.00 H new ATOM 971 N HIS A 61 5.781 0.463 -4.984 1.00 0.00 N ATOM 972 CA HIS A 61 6.677 1.618 -5.042 1.00 0.00 C ATOM 973 C HIS A 61 8.088 1.178 -5.416 1.00 0.00 C ATOM 974 O HIS A 61 8.426 -0.003 -5.323 1.00 0.00 O ATOM 975 CB HIS A 61 6.710 2.318 -3.683 1.00 0.00 C ATOM 976 CG HIS A 61 7.358 1.416 -2.667 1.00 0.00 C ATOM 977 ND1 HIS A 61 8.694 1.541 -2.315 1.00 0.00 N ATOM 978 CD2 HIS A 61 6.871 0.377 -1.915 1.00 0.00 C ATOM 979 CE1 HIS A 61 8.959 0.602 -1.390 1.00 0.00 C ATOM 980 NE2 HIS A 61 7.882 -0.135 -1.111 1.00 0.00 N ATOM 0 H HIS A 61 6.233 -0.410 -4.710 1.00 0.00 H new ATOM 0 HA HIS A 61 6.305 2.307 -5.801 1.00 0.00 H new ATOM 0 HB2 HIS A 61 7.263 3.254 -3.758 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.698 2.570 -3.368 1.00 0.00 H new ATOM 0 HD1 HIS A 61 9.355 2.221 -2.690 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.855 0.012 -1.944 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.925 0.461 -0.929 1.00 0.00 H new ATOM 989 N ASP A 62 8.907 2.133 -5.836 1.00 0.00 N ATOM 990 CA ASP A 62 10.284 1.835 -6.221 1.00 0.00 C ATOM 991 C ASP A 62 11.183 1.841 -4.990 1.00 0.00 C ATOM 992 O ASP A 62 11.315 2.858 -4.311 1.00 0.00 O ATOM 993 CB ASP A 62 10.783 2.873 -7.228 1.00 0.00 C ATOM 994 CG ASP A 62 12.056 2.374 -7.905 1.00 0.00 C ATOM 995 OD1 ASP A 62 12.568 1.351 -7.479 1.00 0.00 O ATOM 996 OD2 ASP A 62 12.500 3.021 -8.838 1.00 0.00 O ATOM 0 H ASP A 62 8.646 3.116 -5.919 1.00 0.00 H new ATOM 0 HA ASP A 62 10.314 0.847 -6.681 1.00 0.00 H new ATOM 0 HB2 ASP A 62 10.014 3.064 -7.977 1.00 0.00 H new ATOM 0 HB3 ASP A 62 10.977 3.819 -6.722 1.00 0.00 H new ATOM 1001 N SER A 63 11.793 0.695 -4.706 1.00 0.00 N ATOM 1002 CA SER A 63 12.668 0.578 -3.548 1.00 0.00 C ATOM 1003 C SER A 63 13.781 1.620 -3.612 1.00 0.00 C ATOM 1004 O SER A 63 14.386 1.958 -2.595 1.00 0.00 O ATOM 1005 CB SER A 63 13.282 -0.822 -3.497 1.00 0.00 C ATOM 1006 OG SER A 63 14.152 -0.994 -4.608 1.00 0.00 O ATOM 0 H SER A 63 11.698 -0.158 -5.257 1.00 0.00 H new ATOM 0 HA SER A 63 12.075 0.748 -2.649 1.00 0.00 H new ATOM 0 HB2 SER A 63 13.832 -0.957 -2.566 1.00 0.00 H new ATOM 0 HB3 SER A 63 12.496 -1.577 -3.515 1.00 0.00 H new ATOM 0 HG SER A 63 14.549 -1.890 -4.577 1.00 0.00 H new ATOM 1012 N LEU A 64 14.050 2.125 -4.812 1.00 0.00 N ATOM 1013 CA LEU A 64 15.091 3.123 -4.988 1.00 0.00 C ATOM 1014 C LEU A 64 14.610 4.490 -4.520 1.00 0.00 C ATOM 1015 O LEU A 64 15.246 5.128 -3.683 1.00 0.00 O ATOM 1016 CB LEU A 64 15.479 3.194 -6.466 1.00 0.00 C ATOM 1017 CG LEU A 64 16.121 1.870 -6.902 1.00 0.00 C ATOM 1018 CD1 LEU A 64 16.304 1.870 -8.425 1.00 0.00 C ATOM 1019 CD2 LEU A 64 17.489 1.681 -6.214 1.00 0.00 C ATOM 0 H LEU A 64 13.564 1.860 -5.669 1.00 0.00 H new ATOM 0 HA LEU A 64 15.957 2.837 -4.390 1.00 0.00 H new ATOM 0 HB2 LEU A 64 14.597 3.398 -7.073 1.00 0.00 H new ATOM 0 HB3 LEU A 64 16.175 4.017 -6.629 1.00 0.00 H new ATOM 0 HG LEU A 64 15.468 1.048 -6.610 1.00 0.00 H new ATOM 0 HD11 LEU A 64 16.760 0.930 -8.737 1.00 0.00 H new ATOM 0 HD12 LEU A 64 15.333 1.980 -8.908 1.00 0.00 H new ATOM 0 HD13 LEU A 64 16.949 2.700 -8.714 1.00 0.00 H new ATOM 0 HD21 LEU A 64 17.930 0.737 -6.534 1.00 0.00 H new ATOM 0 HD22 LEU A 64 18.151 2.503 -6.488 1.00 0.00 H new ATOM 0 HD23 LEU A 64 17.354 1.670 -5.132 1.00 0.00 H new ATOM 1031 N LEU A 65 13.488 4.937 -5.069 1.00 0.00 N ATOM 1032 CA LEU A 65 12.939 6.235 -4.698 1.00 0.00 C ATOM 1033 C LEU A 65 12.505 6.244 -3.241 1.00 0.00 C ATOM 1034 O LEU A 65 12.762 7.201 -2.512 1.00 0.00 O ATOM 1035 CB LEU A 65 11.737 6.559 -5.585 1.00 0.00 C ATOM 1036 CG LEU A 65 12.204 6.738 -7.038 1.00 0.00 C ATOM 1037 CD1 LEU A 65 10.982 6.787 -7.963 1.00 0.00 C ATOM 1038 CD2 LEU A 65 13.023 8.039 -7.190 1.00 0.00 C ATOM 0 H LEU A 65 12.945 4.427 -5.765 1.00 0.00 H new ATOM 0 HA LEU A 65 13.716 6.987 -4.836 1.00 0.00 H new ATOM 0 HB2 LEU A 65 11.001 5.757 -5.525 1.00 0.00 H new ATOM 0 HB3 LEU A 65 11.248 7.468 -5.235 1.00 0.00 H new ATOM 0 HG LEU A 65 12.839 5.895 -7.309 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.311 6.914 -8.994 1.00 0.00 H new ATOM 0 HD12 LEU A 65 10.420 5.857 -7.873 1.00 0.00 H new ATOM 0 HD13 LEU A 65 10.345 7.625 -7.680 1.00 0.00 H new ATOM 0 HD21 LEU A 65 13.345 8.148 -8.226 1.00 0.00 H new ATOM 0 HD22 LEU A 65 12.405 8.892 -6.910 1.00 0.00 H new ATOM 0 HD23 LEU A 65 13.898 7.996 -6.541 1.00 0.00 H new ATOM 1050 N ILE A 66 11.839 5.174 -2.823 1.00 0.00 N ATOM 1051 CA ILE A 66 11.362 5.068 -1.447 1.00 0.00 C ATOM 1052 C ILE A 66 11.417 3.629 -0.982 1.00 0.00 C ATOM 1053 O ILE A 66 11.124 2.710 -1.745 1.00 0.00 O ATOM 1054 CB ILE A 66 9.928 5.584 -1.353 1.00 0.00 C ATOM 1055 CG1 ILE A 66 9.505 5.634 0.118 1.00 0.00 C ATOM 1056 CG2 ILE A 66 8.990 4.652 -2.128 1.00 0.00 C ATOM 1057 CD1 ILE A 66 8.172 6.373 0.240 1.00 0.00 C ATOM 0 H ILE A 66 11.617 4.371 -3.412 1.00 0.00 H new ATOM 0 HA ILE A 66 12.005 5.671 -0.807 1.00 0.00 H new ATOM 0 HB ILE A 66 9.872 6.584 -1.784 1.00 0.00 H new ATOM 0 HG12 ILE A 66 9.410 4.623 0.515 1.00 0.00 H new ATOM 0 HG13 ILE A 66 10.268 6.139 0.710 1.00 0.00 H new ATOM 0 HG21 ILE A 66 7.968 5.024 -2.058 1.00 0.00 H new ATOM 0 HG22 ILE A 66 9.293 4.619 -3.174 1.00 0.00 H new ATOM 0 HG23 ILE A 66 9.041 3.649 -1.703 1.00 0.00 H new ATOM 0 HD11 ILE A 66 7.870 6.409 1.287 1.00 0.00 H new ATOM 0 HD12 ILE A 66 8.283 7.388 -0.141 1.00 0.00 H new ATOM 0 HD13 ILE A 66 7.411 5.849 -0.339 1.00 0.00 H new ATOM 1069 N SER A 67 11.802 3.434 0.279 1.00 0.00 N ATOM 1070 CA SER A 67 11.900 2.088 0.838 1.00 0.00 C ATOM 1071 C SER A 67 10.670 1.763 1.690 1.00 0.00 C ATOM 1072 O SER A 67 9.930 2.663 2.093 1.00 0.00 O ATOM 1073 CB SER A 67 13.171 1.959 1.692 1.00 0.00 C ATOM 1074 OG SER A 67 12.829 2.016 3.072 1.00 0.00 O ATOM 0 H SER A 67 12.049 4.183 0.926 1.00 0.00 H new ATOM 0 HA SER A 67 11.949 1.379 0.011 1.00 0.00 H new ATOM 0 HB2 SER A 67 13.675 1.018 1.471 1.00 0.00 H new ATOM 0 HB3 SER A 67 13.868 2.760 1.447 1.00 0.00 H new ATOM 0 HG SER A 67 13.641 1.932 3.614 1.00 0.00 H new ATOM 1080 N PRO A 68 10.446 0.500 1.973 1.00 0.00 N ATOM 1081 CA PRO A 68 9.284 0.057 2.803 1.00 0.00 C ATOM 1082 C PRO A 68 9.257 0.739 4.175 1.00 0.00 C ATOM 1083 O PRO A 68 8.192 1.048 4.708 1.00 0.00 O ATOM 1084 CB PRO A 68 9.488 -1.466 2.951 1.00 0.00 C ATOM 1085 CG PRO A 68 10.382 -1.857 1.819 1.00 0.00 C ATOM 1086 CD PRO A 68 11.268 -0.647 1.541 1.00 0.00 C ATOM 0 HA PRO A 68 8.333 0.318 2.338 1.00 0.00 H new ATOM 0 HB2 PRO A 68 9.941 -1.710 3.912 1.00 0.00 H new ATOM 0 HB3 PRO A 68 8.537 -1.997 2.902 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.983 -2.728 2.080 1.00 0.00 H new ATOM 0 HG3 PRO A 68 9.800 -2.124 0.937 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.204 -0.700 2.098 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.529 -0.577 0.485 1.00 0.00 H new ATOM 1094 N PHE A 69 10.438 0.955 4.743 1.00 0.00 N ATOM 1095 CA PHE A 69 10.538 1.581 6.055 1.00 0.00 C ATOM 1096 C PHE A 69 9.901 2.961 6.040 1.00 0.00 C ATOM 1097 O PHE A 69 9.237 3.359 7.000 1.00 0.00 O ATOM 1098 CB PHE A 69 12.009 1.700 6.468 1.00 0.00 C ATOM 1099 CG PHE A 69 12.564 0.325 6.764 1.00 0.00 C ATOM 1100 CD1 PHE A 69 12.329 -0.270 8.008 1.00 0.00 C ATOM 1101 CD2 PHE A 69 13.314 -0.352 5.794 1.00 0.00 C ATOM 1102 CE1 PHE A 69 12.844 -1.543 8.284 1.00 0.00 C ATOM 1103 CE2 PHE A 69 13.829 -1.624 6.070 1.00 0.00 C ATOM 1104 CZ PHE A 69 13.594 -2.220 7.315 1.00 0.00 C ATOM 0 H PHE A 69 11.332 0.708 4.319 1.00 0.00 H new ATOM 0 HA PHE A 69 10.008 0.957 6.774 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.584 2.172 5.671 1.00 0.00 H new ATOM 0 HB3 PHE A 69 12.100 2.337 7.347 1.00 0.00 H new ATOM 0 HD1 PHE A 69 11.750 0.252 8.756 1.00 0.00 H new ATOM 0 HD2 PHE A 69 13.495 0.107 4.833 1.00 0.00 H new ATOM 0 HE1 PHE A 69 12.662 -2.002 9.244 1.00 0.00 H new ATOM 0 HE2 PHE A 69 14.408 -2.146 5.322 1.00 0.00 H new ATOM 0 HZ PHE A 69 13.991 -3.202 7.528 1.00 0.00 H new ATOM 1114 N GLN A 70 10.103 3.689 4.952 1.00 0.00 N ATOM 1115 CA GLN A 70 9.541 5.027 4.832 1.00 0.00 C ATOM 1116 C GLN A 70 8.014 4.971 4.862 1.00 0.00 C ATOM 1117 O GLN A 70 7.368 5.782 5.524 1.00 0.00 O ATOM 1118 CB GLN A 70 10.015 5.674 3.520 1.00 0.00 C ATOM 1119 CG GLN A 70 9.996 7.202 3.651 1.00 0.00 C ATOM 1120 CD GLN A 70 8.610 7.667 4.083 1.00 0.00 C ATOM 1121 OE1 GLN A 70 7.609 7.281 3.477 1.00 0.00 O ATOM 1122 NE2 GLN A 70 8.490 8.473 5.102 1.00 0.00 N ATOM 0 H GLN A 70 10.647 3.380 4.146 1.00 0.00 H new ATOM 0 HA GLN A 70 9.883 5.627 5.675 1.00 0.00 H new ATOM 0 HB2 GLN A 70 11.023 5.334 3.281 1.00 0.00 H new ATOM 0 HB3 GLN A 70 9.370 5.363 2.698 1.00 0.00 H new ATOM 0 HG2 GLN A 70 10.741 7.523 4.380 1.00 0.00 H new ATOM 0 HG3 GLN A 70 10.263 7.661 2.699 1.00 0.00 H new ATOM 0 HE21 GLN A 70 9.321 8.791 5.602 1.00 0.00 H new ATOM 0 HE22 GLN A 70 7.566 8.785 5.399 1.00 0.00 H new ATOM 1131 N ILE A 71 7.450 4.014 4.139 1.00 0.00 N ATOM 1132 CA ILE A 71 6.000 3.864 4.087 1.00 0.00 C ATOM 1133 C ILE A 71 5.455 3.509 5.467 1.00 0.00 C ATOM 1134 O ILE A 71 4.442 4.055 5.905 1.00 0.00 O ATOM 1135 CB ILE A 71 5.623 2.777 3.079 1.00 0.00 C ATOM 1136 CG1 ILE A 71 5.977 3.247 1.666 1.00 0.00 C ATOM 1137 CG2 ILE A 71 4.118 2.502 3.158 1.00 0.00 C ATOM 1138 CD1 ILE A 71 5.882 2.069 0.695 1.00 0.00 C ATOM 0 H ILE A 71 7.969 3.334 3.584 1.00 0.00 H new ATOM 0 HA ILE A 71 5.561 4.810 3.770 1.00 0.00 H new ATOM 0 HB ILE A 71 6.172 1.864 3.310 1.00 0.00 H new ATOM 0 HG12 ILE A 71 5.299 4.043 1.356 1.00 0.00 H new ATOM 0 HG13 ILE A 71 6.984 3.663 1.652 1.00 0.00 H new ATOM 0 HG21 ILE A 71 3.851 1.727 2.439 1.00 0.00 H new ATOM 0 HG22 ILE A 71 3.861 2.168 4.163 1.00 0.00 H new ATOM 0 HG23 ILE A 71 3.569 3.415 2.928 1.00 0.00 H new ATOM 0 HD11 ILE A 71 6.134 2.405 -0.311 1.00 0.00 H new ATOM 0 HD12 ILE A 71 6.578 1.288 1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 71 4.866 1.673 0.701 1.00 0.00 H new ATOM 1150 N ALA A 72 6.128 2.585 6.141 1.00 0.00 N ATOM 1151 CA ALA A 72 5.701 2.163 7.467 1.00 0.00 C ATOM 1152 C ALA A 72 5.822 3.308 8.462 1.00 0.00 C ATOM 1153 O ALA A 72 4.968 3.480 9.331 1.00 0.00 O ATOM 1154 CB ALA A 72 6.551 0.984 7.937 1.00 0.00 C ATOM 0 H ALA A 72 6.965 2.117 5.794 1.00 0.00 H new ATOM 0 HA ALA A 72 4.656 1.859 7.410 1.00 0.00 H new ATOM 0 HB1 ALA A 72 6.226 0.674 8.930 1.00 0.00 H new ATOM 0 HB2 ALA A 72 6.436 0.153 7.241 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.598 1.283 7.975 1.00 0.00 H new ATOM 1160 N LYS A 73 6.890 4.086 8.337 1.00 0.00 N ATOM 1161 CA LYS A 73 7.112 5.202 9.235 1.00 0.00 C ATOM 1162 C LYS A 73 6.014 6.246 9.067 1.00 0.00 C ATOM 1163 O LYS A 73 5.571 6.853 10.042 1.00 0.00 O ATOM 1164 CB LYS A 73 8.472 5.841 8.946 1.00 0.00 C ATOM 1165 CG LYS A 73 8.828 6.854 10.050 1.00 0.00 C ATOM 1166 CD LYS A 73 9.489 6.136 11.234 1.00 0.00 C ATOM 1167 CE LYS A 73 9.922 7.162 12.277 1.00 0.00 C ATOM 1168 NZ LYS A 73 8.715 7.822 12.849 1.00 0.00 N ATOM 0 H LYS A 73 7.610 3.962 7.625 1.00 0.00 H new ATOM 0 HA LYS A 73 7.095 4.831 10.260 1.00 0.00 H new ATOM 0 HB2 LYS A 73 9.240 5.069 8.889 1.00 0.00 H new ATOM 0 HB3 LYS A 73 8.449 6.340 7.977 1.00 0.00 H new ATOM 0 HG2 LYS A 73 9.502 7.613 9.653 1.00 0.00 H new ATOM 0 HG3 LYS A 73 7.928 7.370 10.384 1.00 0.00 H new ATOM 0 HD2 LYS A 73 8.792 5.425 11.676 1.00 0.00 H new ATOM 0 HD3 LYS A 73 10.352 5.565 10.891 1.00 0.00 H new ATOM 0 HE2 LYS A 73 10.493 6.675 13.067 1.00 0.00 H new ATOM 0 HE3 LYS A 73 10.576 7.906 11.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 8.975 8.325 13.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 8.330 8.499 12.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 7.996 7.103 13.066 1.00 0.00 H new ATOM 1182 N ALA A 74 5.586 6.458 7.828 1.00 0.00 N ATOM 1183 CA ALA A 74 4.546 7.440 7.556 1.00 0.00 C ATOM 1184 C ALA A 74 3.254 7.063 8.267 1.00 0.00 C ATOM 1185 O ALA A 74 2.574 7.916 8.831 1.00 0.00 O ATOM 1186 CB ALA A 74 4.300 7.522 6.051 1.00 0.00 C ATOM 0 H ALA A 74 5.939 5.969 7.005 1.00 0.00 H new ATOM 0 HA ALA A 74 4.876 8.410 7.926 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.521 8.257 5.849 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.220 7.820 5.548 1.00 0.00 H new ATOM 0 HB3 ALA A 74 3.983 6.547 5.680 1.00 0.00 H new ATOM 1192 N LEU A 75 2.922 5.780 8.239 1.00 0.00 N ATOM 1193 CA LEU A 75 1.709 5.298 8.887 1.00 0.00 C ATOM 1194 C LEU A 75 1.790 5.497 10.395 1.00 0.00 C ATOM 1195 O LEU A 75 0.810 5.873 11.037 1.00 0.00 O ATOM 1196 CB LEU A 75 1.509 3.815 8.570 1.00 0.00 C ATOM 1197 CG LEU A 75 1.215 3.641 7.073 1.00 0.00 C ATOM 1198 CD1 LEU A 75 1.327 2.159 6.706 1.00 0.00 C ATOM 1199 CD2 LEU A 75 -0.203 4.153 6.729 1.00 0.00 C ATOM 0 H LEU A 75 3.472 5.056 7.777 1.00 0.00 H new ATOM 0 HA LEU A 75 0.861 5.869 8.507 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.401 3.251 8.843 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.685 3.415 9.161 1.00 0.00 H new ATOM 0 HG LEU A 75 1.940 4.223 6.503 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.119 2.030 5.644 1.00 0.00 H new ATOM 0 HD12 LEU A 75 2.335 1.805 6.924 1.00 0.00 H new ATOM 0 HD13 LEU A 75 0.607 1.584 7.289 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -0.389 4.020 5.663 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -0.942 3.590 7.300 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -0.279 5.211 6.981 1.00 0.00 H new ATOM 1211 N ASN A 76 2.965 5.239 10.954 1.00 0.00 N ATOM 1212 CA ASN A 76 3.169 5.387 12.390 1.00 0.00 C ATOM 1213 C ASN A 76 2.817 6.801 12.838 1.00 0.00 C ATOM 1214 O ASN A 76 2.486 7.028 14.001 1.00 0.00 O ATOM 1215 CB ASN A 76 4.633 5.073 12.745 1.00 0.00 C ATOM 1216 CG ASN A 76 4.834 3.565 12.874 1.00 0.00 C ATOM 1217 OD1 ASN A 76 4.549 2.988 13.923 1.00 0.00 O ATOM 1218 ND2 ASN A 76 5.305 2.890 11.863 1.00 0.00 N ATOM 0 H ASN A 76 3.788 4.928 10.438 1.00 0.00 H new ATOM 0 HA ASN A 76 2.515 4.686 12.909 1.00 0.00 H new ATOM 0 HB2 ASN A 76 5.294 5.471 11.975 1.00 0.00 H new ATOM 0 HB3 ASN A 76 4.901 5.564 13.680 1.00 0.00 H new ATOM 0 HD21 ASN A 76 5.438 1.882 11.941 1.00 0.00 H new ATOM 0 HD22 ASN A 76 5.541 3.370 10.994 1.00 0.00 H new ATOM 1225 N GLU A 77 2.898 7.749 11.913 1.00 0.00 N ATOM 1226 CA GLU A 77 2.592 9.137 12.232 1.00 0.00 C ATOM 1227 C GLU A 77 1.215 9.244 12.878 1.00 0.00 C ATOM 1228 O GLU A 77 0.977 10.112 13.717 1.00 0.00 O ATOM 1229 CB GLU A 77 2.623 9.982 10.958 1.00 0.00 C ATOM 1230 CG GLU A 77 4.016 9.905 10.329 1.00 0.00 C ATOM 1231 CD GLU A 77 5.036 10.571 11.244 1.00 0.00 C ATOM 1232 OE1 GLU A 77 4.627 11.349 12.090 1.00 0.00 O ATOM 1233 OE2 GLU A 77 6.215 10.299 11.083 1.00 0.00 O ATOM 0 H GLU A 77 3.171 7.584 10.944 1.00 0.00 H new ATOM 0 HA GLU A 77 3.342 9.505 12.932 1.00 0.00 H new ATOM 0 HB2 GLU A 77 1.873 9.623 10.253 1.00 0.00 H new ATOM 0 HB3 GLU A 77 2.373 11.018 11.189 1.00 0.00 H new ATOM 0 HG2 GLU A 77 4.291 8.864 10.160 1.00 0.00 H new ATOM 0 HG3 GLU A 77 4.013 10.396 9.356 1.00 0.00 H new ATOM 1240 N ALA A 78 0.307 8.354 12.482 1.00 0.00 N ATOM 1241 CA ALA A 78 -1.049 8.355 13.030 1.00 0.00 C ATOM 1242 C ALA A 78 -1.097 7.579 14.343 1.00 0.00 C ATOM 1243 O ALA A 78 -2.148 7.477 14.975 1.00 0.00 O ATOM 1244 CB ALA A 78 -2.021 7.731 12.026 1.00 0.00 C ATOM 0 H ALA A 78 0.483 7.627 11.788 1.00 0.00 H new ATOM 0 HA ALA A 78 -1.342 9.387 13.222 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.028 7.736 12.443 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.008 8.307 11.101 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -1.720 6.704 11.818 1.00 0.00 H new ATOM 1308 N ALA A 82 2.078 0.116 12.926 1.00 0.00 N ATOM 1309 CA ALA A 82 2.156 -0.485 11.596 1.00 0.00 C ATOM 1310 C ALA A 82 3.525 -1.122 11.380 1.00 0.00 C ATOM 1311 O ALA A 82 4.539 -0.613 11.857 1.00 0.00 O ATOM 1312 CB ALA A 82 1.912 0.578 10.527 1.00 0.00 C ATOM 0 HA ALA A 82 1.390 -1.257 11.519 1.00 0.00 H new ATOM 0 HB1 ALA A 82 1.972 0.121 9.539 1.00 0.00 H new ATOM 0 HB2 ALA A 82 0.922 1.013 10.666 1.00 0.00 H new ATOM 0 HB3 ALA A 82 2.667 1.359 10.612 1.00 0.00 H new ATOM 1318 N ASN A 83 3.544 -2.239 10.658 1.00 0.00 N ATOM 1319 CA ASN A 83 4.792 -2.946 10.381 1.00 0.00 C ATOM 1320 C ASN A 83 4.696 -3.691 9.056 1.00 0.00 C ATOM 1321 O ASN A 83 3.617 -3.806 8.476 1.00 0.00 O ATOM 1322 CB ASN A 83 5.099 -3.932 11.509 1.00 0.00 C ATOM 1323 CG ASN A 83 3.860 -4.761 11.830 1.00 0.00 C ATOM 1324 OD1 ASN A 83 3.714 -5.251 12.949 1.00 0.00 O ATOM 1325 ND2 ASN A 83 2.952 -4.944 10.911 1.00 0.00 N ATOM 0 H ASN A 83 2.713 -2.673 10.255 1.00 0.00 H new ATOM 0 HA ASN A 83 5.598 -2.215 10.317 1.00 0.00 H new ATOM 0 HB2 ASN A 83 5.919 -4.588 11.217 1.00 0.00 H new ATOM 0 HB3 ASN A 83 5.425 -3.391 12.397 1.00 0.00 H new ATOM 0 HD21 ASN A 83 2.119 -5.494 11.120 1.00 0.00 H new ATOM 0 HD22 ASN A 83 3.075 -4.537 9.984 1.00 0.00 H new ATOM 1332 N VAL A 84 5.831 -4.195 8.581 1.00 0.00 N ATOM 1333 CA VAL A 84 5.866 -4.930 7.318 1.00 0.00 C ATOM 1334 C VAL A 84 5.746 -6.424 7.576 1.00 0.00 C ATOM 1335 O VAL A 84 6.585 -7.015 8.255 1.00 0.00 O ATOM 1336 CB VAL A 84 7.179 -4.647 6.590 1.00 0.00 C ATOM 1337 CG1 VAL A 84 7.087 -5.166 5.156 1.00 0.00 C ATOM 1338 CG2 VAL A 84 7.431 -3.139 6.571 1.00 0.00 C ATOM 0 H VAL A 84 6.734 -4.110 9.047 1.00 0.00 H new ATOM 0 HA VAL A 84 5.028 -4.604 6.701 1.00 0.00 H new ATOM 0 HB VAL A 84 7.999 -5.148 7.105 1.00 0.00 H new ATOM 0 HG11 VAL A 84 8.023 -4.965 4.635 1.00 0.00 H new ATOM 0 HG12 VAL A 84 6.903 -6.240 5.169 1.00 0.00 H new ATOM 0 HG13 VAL A 84 6.269 -4.664 4.639 1.00 0.00 H new ATOM 0 HG21 VAL A 84 8.367 -2.933 6.052 1.00 0.00 H new ATOM 0 HG22 VAL A 84 6.612 -2.640 6.053 1.00 0.00 H new ATOM 0 HG23 VAL A 84 7.494 -2.768 7.594 1.00 0.00 H new