USER MOD reduce.3.24.130724 H: found=0, std=0, add=518, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 518 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 54 SER OG : rot -41:sc= 0.241 USER MOD Set 1.2: A 56 THR OG1 : rot 62:sc= 0.612 USER MOD Set 2.1: A 27 CYS SG : rot -60:sc= 0.337 USER MOD Set 2.2: A 28 CYS SG : rot -20:sc= 0.618 USER MOD Set 2.3: A 30 SER OG : rot 88:sc= 0.0253 USER MOD Single : A 17 GLN : amide:sc= -0.212 X(o=-0.21,f=-0.21) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -122:sc= 0.338! USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 16:sc= 0.937 USER MOD Single : A 37 ASN : amide:sc= -0.649 K(o=-0.65,f=-2.6!) USER MOD Single : A 40 LYS NZ :NH3+ 163:sc= -0.0214 (180deg=-0.461) 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 70:sc= -0.511 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -2.04! C(o=-2!,f=-5.5!) USER MOD Single : A 63 SER OG : rot 93:sc= -1.23 USER MOD Single : A 67 SER OG : rot 180:sc= -0.0141 USER MOD Single : A 70 GLN : amide:sc= -2.81! C(o=-2.8!,f=-11!) USER MOD Single : A 73 LYS NZ :NH3+ -135:sc= 1.12 (180deg=-0.713) USER MOD Single : A 76 ASN : amide:sc= -1.54 X(o=-1.5,f=-1.5!) USER MOD Single : A 83 ASN : amide:sc= -0.239 K(o=-0.24,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 275 N GLN A 17 9.327 -3.099 -6.064 1.00 0.00 N ATOM 276 CA GLN A 17 9.253 -4.069 -4.972 1.00 0.00 C ATOM 277 C GLN A 17 7.911 -3.965 -4.260 1.00 0.00 C ATOM 278 O GLN A 17 7.603 -2.948 -3.635 1.00 0.00 O ATOM 279 CB GLN A 17 10.381 -3.805 -3.972 1.00 0.00 C ATOM 280 CG GLN A 17 10.451 -4.949 -2.958 1.00 0.00 C ATOM 281 CD GLN A 17 10.934 -6.222 -3.645 1.00 0.00 C ATOM 282 OE1 GLN A 17 10.178 -7.187 -3.768 1.00 0.00 O ATOM 283 NE2 GLN A 17 12.152 -6.282 -4.106 1.00 0.00 N ATOM 0 HA GLN A 17 9.357 -5.072 -5.387 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.332 -3.714 -4.497 1.00 0.00 H new ATOM 0 HB3 GLN A 17 10.209 -2.860 -3.457 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.127 -4.685 -2.145 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.469 -5.115 -2.515 1.00 0.00 H new ATOM 0 HE21 GLN A 17 12.776 -5.482 -4.003 1.00 0.00 H new ATOM 0 HE22 GLN A 17 12.481 -7.129 -4.570 1.00 0.00 H new ATOM 292 N LYS A 18 7.117 -5.026 -4.352 1.00 0.00 N ATOM 293 CA LYS A 18 5.815 -5.055 -3.704 1.00 0.00 C ATOM 294 C LYS A 18 5.970 -5.448 -2.242 1.00 0.00 C ATOM 295 O LYS A 18 6.181 -6.617 -1.924 1.00 0.00 O ATOM 296 CB LYS A 18 4.908 -6.066 -4.401 1.00 0.00 C ATOM 297 CG LYS A 18 4.623 -5.592 -5.826 1.00 0.00 C ATOM 298 CD LYS A 18 3.619 -6.533 -6.500 1.00 0.00 C ATOM 299 CE LYS A 18 4.272 -7.889 -6.791 1.00 0.00 C ATOM 300 NZ LYS A 18 3.449 -8.629 -7.788 1.00 0.00 N ATOM 0 H LYS A 18 7.353 -5.874 -4.868 1.00 0.00 H new ATOM 0 HA LYS A 18 5.371 -4.062 -3.769 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.384 -7.046 -4.420 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.975 -6.176 -3.849 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.227 -4.577 -5.808 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.549 -5.563 -6.400 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.751 -6.671 -5.856 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.260 -6.088 -7.428 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.283 -7.744 -7.173 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.358 -8.469 -5.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.890 -9.550 -7.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.493 -8.778 -7.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.389 -8.076 -8.667 1.00 0.00 H new ATOM 314 N SER A 19 5.865 -4.462 -1.356 1.00 0.00 N ATOM 315 CA SER A 19 5.996 -4.704 0.081 1.00 0.00 C ATOM 316 C SER A 19 4.620 -4.761 0.738 1.00 0.00 C ATOM 317 O SER A 19 3.733 -3.969 0.416 1.00 0.00 O ATOM 318 CB SER A 19 6.821 -3.589 0.722 1.00 0.00 C ATOM 319 OG SER A 19 6.642 -3.625 2.132 1.00 0.00 O ATOM 0 H SER A 19 5.690 -3.489 -1.605 1.00 0.00 H new ATOM 0 HA SER A 19 6.499 -5.660 0.228 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.875 -3.712 0.474 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.512 -2.620 0.329 1.00 0.00 H new ATOM 0 HG SER A 19 6.294 -2.762 2.440 1.00 0.00 H new ATOM 325 N TYR A 20 4.450 -5.702 1.664 1.00 0.00 N ATOM 326 CA TYR A 20 3.181 -5.863 2.372 1.00 0.00 C ATOM 327 C TYR A 20 3.299 -5.294 3.776 1.00 0.00 C ATOM 328 O TYR A 20 4.274 -5.555 4.483 1.00 0.00 O ATOM 329 CB TYR A 20 2.812 -7.343 2.453 1.00 0.00 C ATOM 330 CG TYR A 20 2.534 -7.864 1.063 1.00 0.00 C ATOM 331 CD1 TYR A 20 1.294 -7.624 0.461 1.00 0.00 C ATOM 332 CD2 TYR A 20 3.520 -8.583 0.376 1.00 0.00 C ATOM 333 CE1 TYR A 20 1.037 -8.106 -0.829 1.00 0.00 C ATOM 334 CE2 TYR A 20 3.264 -9.064 -0.914 1.00 0.00 C ATOM 335 CZ TYR A 20 2.022 -8.826 -1.516 1.00 0.00 C ATOM 336 OH TYR A 20 1.770 -9.300 -2.787 1.00 0.00 O ATOM 0 H TYR A 20 5.174 -6.364 1.942 1.00 0.00 H new ATOM 0 HA TYR A 20 2.403 -5.328 1.828 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.625 -7.908 2.910 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.935 -7.477 3.086 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.535 -7.067 0.991 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.477 -8.766 0.841 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.079 -7.922 -1.293 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.024 -9.618 -1.445 1.00 0.00 H new ATOM 0 HH TYR A 20 2.559 -9.777 -3.121 1.00 0.00 H new ATOM 346 N PHE A 21 2.301 -4.510 4.179 1.00 0.00 N ATOM 347 CA PHE A 21 2.295 -3.892 5.505 1.00 0.00 C ATOM 348 C PHE A 21 1.038 -4.298 6.269 1.00 0.00 C ATOM 349 O PHE A 21 -0.068 -4.260 5.730 1.00 0.00 O ATOM 350 CB PHE A 21 2.328 -2.370 5.365 1.00 0.00 C ATOM 351 CG PHE A 21 3.509 -1.975 4.512 1.00 0.00 C ATOM 352 CD1 PHE A 21 3.445 -2.131 3.124 1.00 0.00 C ATOM 353 CD2 PHE A 21 4.667 -1.452 5.104 1.00 0.00 C ATOM 354 CE1 PHE A 21 4.533 -1.765 2.328 1.00 0.00 C ATOM 355 CE2 PHE A 21 5.757 -1.087 4.305 1.00 0.00 C ATOM 356 CZ PHE A 21 5.690 -1.244 2.916 1.00 0.00 C ATOM 0 H PHE A 21 1.486 -4.287 3.607 1.00 0.00 H new ATOM 0 HA PHE A 21 3.174 -4.230 6.053 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.402 -2.014 4.912 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.402 -1.904 6.348 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.554 -2.535 2.667 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.718 -1.331 6.176 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.481 -1.885 1.256 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.650 -0.684 4.761 1.00 0.00 H new ATOM 0 HZ PHE A 21 6.531 -0.963 2.299 1.00 0.00 H new ATOM 366 N ASP A 22 1.214 -4.681 7.531 1.00 0.00 N ATOM 367 CA ASP A 22 0.092 -5.088 8.373 1.00 0.00 C ATOM 368 C ASP A 22 -0.275 -3.969 9.341 1.00 0.00 C ATOM 369 O ASP A 22 0.449 -3.705 10.301 1.00 0.00 O ATOM 370 CB ASP A 22 0.463 -6.344 9.165 1.00 0.00 C ATOM 371 CG ASP A 22 -0.787 -6.942 9.798 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.780 -6.238 9.881 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.735 -8.098 10.190 1.00 0.00 O ATOM 0 H ASP A 22 2.123 -4.718 7.993 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.764 -5.302 7.733 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.934 -7.074 8.507 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.190 -6.096 9.938 1.00 0.00 H new ATOM 378 N VAL A 23 -1.406 -3.312 9.085 1.00 0.00 N ATOM 379 CA VAL A 23 -1.859 -2.219 9.942 1.00 0.00 C ATOM 380 C VAL A 23 -2.818 -2.740 11.006 1.00 0.00 C ATOM 381 O VAL A 23 -4.027 -2.813 10.787 1.00 0.00 O ATOM 382 CB VAL A 23 -2.567 -1.160 9.098 1.00 0.00 C ATOM 383 CG1 VAL A 23 -2.763 0.107 9.930 1.00 0.00 C ATOM 384 CG2 VAL A 23 -1.716 -0.833 7.869 1.00 0.00 C ATOM 0 H VAL A 23 -2.021 -3.516 8.297 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.990 -1.778 10.431 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.537 -1.541 8.778 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.268 0.863 9.328 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.369 -0.123 10.807 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.792 0.486 10.249 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.221 -0.078 7.267 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.746 -0.453 8.189 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.574 -1.735 7.274 1.00 0.00 H new ATOM 394 N LEU A 24 -2.266 -3.104 12.159 1.00 0.00 N ATOM 395 CA LEU A 24 -3.075 -3.620 13.257 1.00 0.00 C ATOM 396 C LEU A 24 -4.011 -2.540 13.784 1.00 0.00 C ATOM 397 O LEU A 24 -5.166 -2.810 14.112 1.00 0.00 O ATOM 398 CB LEU A 24 -2.167 -4.108 14.389 1.00 0.00 C ATOM 399 CG LEU A 24 -1.107 -5.062 13.823 1.00 0.00 C ATOM 400 CD1 LEU A 24 -0.173 -5.509 14.951 1.00 0.00 C ATOM 401 CD2 LEU A 24 -1.787 -6.292 13.198 1.00 0.00 C ATOM 0 H LEU A 24 -1.267 -3.052 12.357 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.672 -4.453 12.885 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.685 -3.259 14.874 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.759 -4.616 15.150 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.532 -4.546 13.054 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.581 -6.187 14.552 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.316 -4.637 15.385 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.751 -6.021 15.720 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.027 -6.964 12.799 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.368 -6.813 13.959 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.448 -5.972 12.393 1.00 0.00 H new ATOM 413 N GLY A 25 -3.502 -1.316 13.864 1.00 0.00 N ATOM 414 CA GLY A 25 -4.296 -0.197 14.356 1.00 0.00 C ATOM 415 C GLY A 25 -5.313 0.248 13.316 1.00 0.00 C ATOM 416 O GLY A 25 -5.487 1.444 13.078 1.00 0.00 O ATOM 0 H GLY A 25 -2.548 -1.074 13.596 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.810 -0.486 15.272 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.640 0.636 14.608 1.00 0.00 H new ATOM 420 N ILE A 26 -5.987 -0.716 12.699 1.00 0.00 N ATOM 421 CA ILE A 26 -6.992 -0.408 11.684 1.00 0.00 C ATOM 422 C ILE A 26 -8.362 -0.235 12.333 1.00 0.00 C ATOM 423 O ILE A 26 -8.802 -1.082 13.112 1.00 0.00 O ATOM 424 CB ILE A 26 -7.050 -1.532 10.645 1.00 0.00 C ATOM 425 CG1 ILE A 26 -8.024 -1.151 9.515 1.00 0.00 C ATOM 426 CG2 ILE A 26 -7.525 -2.828 11.316 1.00 0.00 C ATOM 427 CD1 ILE A 26 -7.533 0.108 8.781 1.00 0.00 C ATOM 0 H ILE A 26 -5.858 -1.711 12.881 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.714 0.523 11.189 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.055 -1.682 10.225 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.114 -1.978 8.810 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.017 -0.974 9.928 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.566 -3.627 10.576 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.830 -3.103 12.109 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.517 -2.675 11.740 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.234 0.362 7.986 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.467 0.937 9.485 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.550 -0.082 8.351 1.00 0.00 H new ATOM 439 N CYS A 27 -9.033 0.872 12.009 1.00 0.00 N ATOM 440 CA CYS A 27 -10.359 1.160 12.566 1.00 0.00 C ATOM 441 C CYS A 27 -11.370 1.421 11.457 1.00 0.00 C ATOM 442 O CYS A 27 -11.134 2.238 10.565 1.00 0.00 O ATOM 443 CB CYS A 27 -10.284 2.387 13.479 1.00 0.00 C ATOM 444 SG CYS A 27 -11.959 2.992 13.833 1.00 0.00 S ATOM 0 H CYS A 27 -8.683 1.582 11.366 1.00 0.00 H new ATOM 0 HA CYS A 27 -10.683 0.291 13.139 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.776 2.130 14.409 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.697 3.172 13.002 1.00 0.00 H new ATOM 0 HG CYS A 27 -12.543 3.328 12.721 1.00 0.00 H new ATOM 449 N CYS A 28 -12.505 0.731 11.535 1.00 0.00 N ATOM 450 CA CYS A 28 -13.567 0.899 10.550 1.00 0.00 C ATOM 451 C CYS A 28 -12.984 1.021 9.144 1.00 0.00 C ATOM 452 O CYS A 28 -11.816 0.703 8.916 1.00 0.00 O ATOM 453 CB CYS A 28 -14.383 2.149 10.892 1.00 0.00 C ATOM 454 SG CYS A 28 -13.444 3.627 10.421 1.00 0.00 S ATOM 0 H CYS A 28 -12.712 0.053 12.268 1.00 0.00 H new ATOM 0 HA CYS A 28 -14.215 0.023 10.575 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -15.338 2.128 10.367 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -14.606 2.171 11.959 1.00 0.00 H new ATOM 0 HG CYS A 28 -12.184 3.325 10.316 1.00 0.00 H new ATOM 459 N THR A 29 -13.805 1.482 8.203 1.00 0.00 N ATOM 460 CA THR A 29 -13.364 1.651 6.821 1.00 0.00 C ATOM 461 C THR A 29 -13.255 3.135 6.481 1.00 0.00 C ATOM 462 O THR A 29 -12.774 3.502 5.410 1.00 0.00 O ATOM 463 CB THR A 29 -14.362 0.982 5.871 1.00 0.00 C ATOM 464 OG1 THR A 29 -14.290 1.606 4.598 1.00 0.00 O ATOM 465 CG2 THR A 29 -15.779 1.128 6.430 1.00 0.00 C ATOM 0 H THR A 29 -14.776 1.744 8.372 1.00 0.00 H new ATOM 0 HA THR A 29 -12.385 1.185 6.706 1.00 0.00 H new ATOM 0 HB THR A 29 -14.118 -0.076 5.774 1.00 0.00 H new ATOM 0 HG1 THR A 29 -13.465 2.132 4.538 1.00 0.00 H new ATOM 0 HG21 THR A 29 -16.488 0.652 5.753 1.00 0.00 H new ATOM 0 HG22 THR A 29 -15.835 0.651 7.409 1.00 0.00 H new ATOM 0 HG23 THR A 29 -16.025 2.186 6.527 1.00 0.00 H new ATOM 473 N SER A 30 -13.706 3.986 7.400 1.00 0.00 N ATOM 474 CA SER A 30 -13.651 5.429 7.181 1.00 0.00 C ATOM 475 C SER A 30 -12.205 5.919 7.189 1.00 0.00 C ATOM 476 O SER A 30 -11.916 7.032 6.751 1.00 0.00 O ATOM 477 CB SER A 30 -14.440 6.155 8.270 1.00 0.00 C ATOM 478 OG SER A 30 -15.673 5.483 8.481 1.00 0.00 O ATOM 0 H SER A 30 -14.109 3.705 8.294 1.00 0.00 H new ATOM 0 HA SER A 30 -14.092 5.644 6.208 1.00 0.00 H new ATOM 0 HB2 SER A 30 -13.864 6.183 9.195 1.00 0.00 H new ATOM 0 HB3 SER A 30 -14.621 7.189 7.976 1.00 0.00 H new ATOM 0 HG SER A 30 -15.550 4.775 9.147 1.00 0.00 H new ATOM 484 N GLU A 31 -11.300 5.077 7.696 1.00 0.00 N ATOM 485 CA GLU A 31 -9.877 5.427 7.764 1.00 0.00 C ATOM 486 C GLU A 31 -9.189 5.117 6.437 1.00 0.00 C ATOM 487 O GLU A 31 -8.014 5.434 6.247 1.00 0.00 O ATOM 488 CB GLU A 31 -9.200 4.656 8.916 1.00 0.00 C ATOM 489 CG GLU A 31 -9.185 5.509 10.191 1.00 0.00 C ATOM 490 CD GLU A 31 -10.611 5.829 10.625 1.00 0.00 C ATOM 491 OE1 GLU A 31 -11.374 6.284 9.791 1.00 0.00 O ATOM 492 OE2 GLU A 31 -10.915 5.615 11.785 1.00 0.00 O ATOM 0 H GLU A 31 -11.525 4.153 8.064 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.786 6.496 7.956 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.733 3.723 9.101 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.181 4.391 8.636 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.665 4.977 10.988 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.635 6.433 10.013 1.00 0.00 H new ATOM 499 N VAL A 32 -9.928 4.512 5.521 1.00 0.00 N ATOM 500 CA VAL A 32 -9.380 4.190 4.213 1.00 0.00 C ATOM 501 C VAL A 32 -8.822 5.456 3.549 1.00 0.00 C ATOM 502 O VAL A 32 -7.654 5.492 3.169 1.00 0.00 O ATOM 503 CB VAL A 32 -10.475 3.554 3.321 1.00 0.00 C ATOM 504 CG1 VAL A 32 -10.168 3.784 1.830 1.00 0.00 C ATOM 505 CG2 VAL A 32 -10.559 2.049 3.592 1.00 0.00 C ATOM 0 H VAL A 32 -10.901 4.236 5.657 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.568 3.473 4.336 1.00 0.00 H new ATOM 0 HB VAL A 32 -11.427 4.027 3.562 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.950 3.329 1.223 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -10.128 4.854 1.628 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -9.207 3.332 1.582 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -11.331 1.608 2.961 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.599 1.585 3.368 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.807 1.881 4.640 1.00 0.00 H new ATOM 515 N PRO A 33 -9.635 6.479 3.378 1.00 0.00 N ATOM 516 CA PRO A 33 -9.197 7.747 2.722 1.00 0.00 C ATOM 517 C PRO A 33 -7.955 8.337 3.379 1.00 0.00 C ATOM 518 O PRO A 33 -7.076 8.875 2.703 1.00 0.00 O ATOM 519 CB PRO A 33 -10.426 8.685 2.862 1.00 0.00 C ATOM 520 CG PRO A 33 -11.289 8.060 3.913 1.00 0.00 C ATOM 521 CD PRO A 33 -11.054 6.564 3.784 1.00 0.00 C ATOM 0 HA PRO A 33 -8.905 7.593 1.683 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.121 9.691 3.152 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -10.961 8.774 1.917 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.019 8.417 4.907 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.339 8.308 3.759 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.235 6.045 4.725 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.713 6.115 3.041 1.00 0.00 H new ATOM 529 N ILE A 34 -7.886 8.225 4.696 1.00 0.00 N ATOM 530 CA ILE A 34 -6.744 8.747 5.435 1.00 0.00 C ATOM 531 C ILE A 34 -5.478 7.984 5.059 1.00 0.00 C ATOM 532 O ILE A 34 -4.417 8.576 4.866 1.00 0.00 O ATOM 533 CB ILE A 34 -7.001 8.643 6.947 1.00 0.00 C ATOM 534 CG1 ILE A 34 -8.017 9.716 7.370 1.00 0.00 C ATOM 535 CG2 ILE A 34 -5.690 8.852 7.721 1.00 0.00 C ATOM 536 CD1 ILE A 34 -9.369 9.457 6.702 1.00 0.00 C ATOM 0 H ILE A 34 -8.600 7.781 5.273 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.607 9.797 5.175 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.396 7.652 7.172 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -8.132 9.711 8.454 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.650 10.704 7.093 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.883 8.776 8.791 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.969 8.089 7.428 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.287 9.839 7.494 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -10.080 10.224 7.010 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.251 9.485 5.619 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.741 8.477 7.001 1.00 0.00 H new ATOM 548 N ILE A 35 -5.594 6.668 4.973 1.00 0.00 N ATOM 549 CA ILE A 35 -4.448 5.838 4.637 1.00 0.00 C ATOM 550 C ILE A 35 -3.937 6.175 3.243 1.00 0.00 C ATOM 551 O ILE A 35 -2.735 6.296 3.027 1.00 0.00 O ATOM 552 CB ILE A 35 -4.842 4.360 4.699 1.00 0.00 C ATOM 553 CG1 ILE A 35 -5.128 3.967 6.151 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.697 3.496 4.158 1.00 0.00 C ATOM 555 CD1 ILE A 35 -5.812 2.599 6.181 1.00 0.00 C ATOM 0 H ILE A 35 -6.462 6.155 5.130 1.00 0.00 H new ATOM 0 HA ILE A 35 -3.654 6.032 5.358 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.734 4.201 4.093 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.199 3.934 6.720 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.765 4.715 6.623 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.981 2.445 4.204 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.491 3.771 3.124 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.804 3.657 4.761 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.017 2.317 7.214 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.749 2.648 5.626 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.159 1.855 5.725 1.00 0.00 H new ATOM 567 N GLU A 36 -4.856 6.316 2.299 1.00 0.00 N ATOM 568 CA GLU A 36 -4.482 6.626 0.925 1.00 0.00 C ATOM 569 C GLU A 36 -3.841 8.008 0.841 1.00 0.00 C ATOM 570 O GLU A 36 -2.965 8.248 0.009 1.00 0.00 O ATOM 571 CB GLU A 36 -5.717 6.574 0.028 1.00 0.00 C ATOM 572 CG GLU A 36 -6.323 5.169 0.076 1.00 0.00 C ATOM 573 CD GLU A 36 -7.545 5.097 -0.831 1.00 0.00 C ATOM 574 OE1 GLU A 36 -7.877 6.109 -1.427 1.00 0.00 O ATOM 575 OE2 GLU A 36 -8.133 4.032 -0.920 1.00 0.00 O ATOM 0 H GLU A 36 -5.859 6.222 2.456 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.757 5.885 0.587 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.451 7.310 0.358 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.447 6.830 -0.996 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.582 4.434 -0.239 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.604 4.920 1.099 1.00 0.00 H new ATOM 582 N ASN A 37 -4.286 8.913 1.704 1.00 0.00 N ATOM 583 CA ASN A 37 -3.754 10.271 1.721 1.00 0.00 C ATOM 584 C ASN A 37 -2.271 10.262 2.088 1.00 0.00 C ATOM 585 O ASN A 37 -1.482 11.028 1.536 1.00 0.00 O ATOM 586 CB ASN A 37 -4.529 11.122 2.729 1.00 0.00 C ATOM 587 CG ASN A 37 -5.911 11.452 2.179 1.00 0.00 C ATOM 588 OD1 ASN A 37 -6.133 11.380 0.971 1.00 0.00 O ATOM 589 ND2 ASN A 37 -6.860 11.807 3.000 1.00 0.00 N ATOM 0 H ASN A 37 -5.011 8.733 2.399 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.866 10.699 0.725 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.623 10.586 3.674 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.982 12.042 2.937 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.789 12.026 2.641 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.673 11.866 4.001 1.00 0.00 H new ATOM 596 N ILE A 38 -1.905 9.399 3.029 1.00 0.00 N ATOM 597 CA ILE A 38 -0.515 9.312 3.471 1.00 0.00 C ATOM 598 C ILE A 38 0.388 8.865 2.321 1.00 0.00 C ATOM 599 O ILE A 38 1.463 9.427 2.110 1.00 0.00 O ATOM 600 CB ILE A 38 -0.401 8.317 4.631 1.00 0.00 C ATOM 601 CG1 ILE A 38 -1.124 8.877 5.858 1.00 0.00 C ATOM 602 CG2 ILE A 38 1.074 8.094 4.973 1.00 0.00 C ATOM 603 CD1 ILE A 38 -1.267 7.776 6.911 1.00 0.00 C ATOM 0 H ILE A 38 -2.543 8.755 3.497 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.195 10.299 3.804 1.00 0.00 H new ATOM 0 HB ILE A 38 -0.855 7.370 4.339 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.567 9.719 6.269 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.107 9.254 5.574 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.153 7.386 5.798 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.593 7.695 4.102 1.00 0.00 H new ATOM 0 HG23 ILE A 38 1.528 9.042 5.263 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.782 8.174 7.786 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.842 6.948 6.496 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.279 7.421 7.202 1.00 0.00 H new ATOM 615 N LEU A 39 -0.059 7.860 1.579 1.00 0.00 N ATOM 616 CA LEU A 39 0.713 7.349 0.452 1.00 0.00 C ATOM 617 C LEU A 39 0.866 8.428 -0.617 1.00 0.00 C ATOM 618 O LEU A 39 1.918 8.548 -1.245 1.00 0.00 O ATOM 619 CB LEU A 39 0.025 6.101 -0.136 1.00 0.00 C ATOM 620 CG LEU A 39 0.501 4.842 0.598 1.00 0.00 C ATOM 621 CD1 LEU A 39 0.229 4.982 2.097 1.00 0.00 C ATOM 622 CD2 LEU A 39 -0.247 3.625 0.050 1.00 0.00 C ATOM 0 H LEU A 39 -0.947 7.384 1.735 1.00 0.00 H new ATOM 0 HA LEU A 39 1.706 7.068 0.803 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.057 6.196 -0.046 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.251 6.019 -1.199 1.00 0.00 H new ATOM 0 HG LEU A 39 1.572 4.713 0.441 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.569 4.085 2.614 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.764 5.849 2.485 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.841 5.112 2.262 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.089 2.727 0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.318 3.756 0.206 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.045 3.524 -1.016 1.00 0.00 H new ATOM 634 N LYS A 40 -0.182 9.212 -0.815 1.00 0.00 N ATOM 635 CA LYS A 40 -0.142 10.272 -1.810 1.00 0.00 C ATOM 636 C LYS A 40 0.999 11.237 -1.513 1.00 0.00 C ATOM 637 O LYS A 40 1.705 11.677 -2.422 1.00 0.00 O ATOM 638 CB LYS A 40 -1.483 11.023 -1.811 1.00 0.00 C ATOM 639 CG LYS A 40 -2.543 10.231 -2.600 1.00 0.00 C ATOM 640 CD LYS A 40 -2.469 10.612 -4.084 1.00 0.00 C ATOM 641 CE LYS A 40 -3.487 9.800 -4.878 1.00 0.00 C ATOM 642 NZ LYS A 40 -4.861 10.133 -4.406 1.00 0.00 N ATOM 0 H LYS A 40 -1.062 9.136 -0.306 1.00 0.00 H new ATOM 0 HA LYS A 40 0.027 9.832 -2.793 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.822 11.175 -0.786 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.354 12.010 -2.254 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.376 9.161 -2.480 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.538 10.444 -2.208 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.666 11.677 -4.205 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.465 10.427 -4.467 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.393 10.018 -5.942 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.296 8.734 -4.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.557 9.818 -5.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.043 9.652 -3.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.943 11.161 -4.274 1.00 0.00 H new ATOM 656 N SER A 41 1.185 11.553 -0.242 1.00 0.00 N ATOM 657 CA SER A 41 2.251 12.457 0.154 1.00 0.00 C ATOM 658 C SER A 41 3.610 11.872 -0.211 1.00 0.00 C ATOM 659 O SER A 41 4.499 12.583 -0.683 1.00 0.00 O ATOM 660 CB SER A 41 2.187 12.712 1.659 1.00 0.00 C ATOM 661 OG SER A 41 3.222 13.613 2.026 1.00 0.00 O ATOM 0 H SER A 41 0.616 11.200 0.528 1.00 0.00 H new ATOM 0 HA SER A 41 2.121 13.400 -0.377 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.216 13.127 1.928 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.295 11.774 2.204 1.00 0.00 H new ATOM 0 HG SER A 41 3.183 13.780 2.991 1.00 0.00 H new ATOM 667 N LEU A 42 3.762 10.571 0.011 1.00 0.00 N ATOM 668 CA LEU A 42 5.015 9.892 -0.292 1.00 0.00 C ATOM 669 C LEU A 42 5.247 9.852 -1.796 1.00 0.00 C ATOM 670 O LEU A 42 4.301 9.751 -2.580 1.00 0.00 O ATOM 671 CB LEU A 42 4.985 8.464 0.257 1.00 0.00 C ATOM 672 CG LEU A 42 4.710 8.492 1.766 1.00 0.00 C ATOM 673 CD1 LEU A 42 4.602 7.055 2.286 1.00 0.00 C ATOM 674 CD2 LEU A 42 5.849 9.226 2.497 1.00 0.00 C ATOM 0 H LEU A 42 3.036 9.968 0.398 1.00 0.00 H new ATOM 0 HA LEU A 42 5.828 10.444 0.179 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.214 7.885 -0.252 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.936 7.969 0.061 1.00 0.00 H new ATOM 0 HG LEU A 42 3.775 9.020 1.953 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.407 7.070 3.358 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.786 6.544 1.775 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.537 6.528 2.095 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.644 9.241 3.568 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.791 8.709 2.315 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.919 10.249 2.127 1.00 0.00 H new ATOM 686 N ASP A 43 6.514 9.934 -2.195 1.00 0.00 N ATOM 687 CA ASP A 43 6.876 9.908 -3.611 1.00 0.00 C ATOM 688 C ASP A 43 7.442 8.545 -3.987 1.00 0.00 C ATOM 689 O ASP A 43 8.078 7.878 -3.170 1.00 0.00 O ATOM 690 CB ASP A 43 7.914 10.992 -3.906 1.00 0.00 C ATOM 691 CG ASP A 43 9.187 10.730 -3.110 1.00 0.00 C ATOM 692 OD1 ASP A 43 9.143 9.901 -2.216 1.00 0.00 O ATOM 693 OD2 ASP A 43 10.189 11.359 -3.408 1.00 0.00 O ATOM 0 H ASP A 43 7.307 10.019 -1.559 1.00 0.00 H new ATOM 0 HA ASP A 43 5.980 10.096 -4.202 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.140 11.009 -4.972 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.511 11.972 -3.650 1.00 0.00 H new ATOM 698 N GLY A 44 7.206 8.137 -5.233 1.00 0.00 N ATOM 699 CA GLY A 44 7.689 6.847 -5.726 1.00 0.00 C ATOM 700 C GLY A 44 6.560 5.823 -5.758 1.00 0.00 C ATOM 701 O GLY A 44 6.617 4.849 -6.510 1.00 0.00 O ATOM 0 H GLY A 44 6.683 8.681 -5.920 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.105 6.967 -6.726 1.00 0.00 H new ATOM 0 HA3 GLY A 44 8.495 6.487 -5.087 1.00 0.00 H new ATOM 705 N VAL A 45 5.531 6.047 -4.945 1.00 0.00 N ATOM 706 CA VAL A 45 4.397 5.131 -4.902 1.00 0.00 C ATOM 707 C VAL A 45 3.638 5.161 -6.222 1.00 0.00 C ATOM 708 O VAL A 45 3.329 6.230 -6.749 1.00 0.00 O ATOM 709 CB VAL A 45 3.452 5.524 -3.769 1.00 0.00 C ATOM 710 CG1 VAL A 45 4.229 5.597 -2.454 1.00 0.00 C ATOM 711 CG2 VAL A 45 2.840 6.892 -4.077 1.00 0.00 C ATOM 0 H VAL A 45 5.459 6.845 -4.314 1.00 0.00 H new ATOM 0 HA VAL A 45 4.775 4.123 -4.730 1.00 0.00 H new ATOM 0 HB VAL A 45 2.661 4.779 -3.678 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.552 5.878 -1.647 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.669 4.624 -2.237 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.020 6.342 -2.540 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.164 7.178 -3.271 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.634 7.634 -4.166 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.286 6.840 -5.014 1.00 0.00 H new ATOM 721 N LYS A 46 3.342 3.980 -6.757 1.00 0.00 N ATOM 722 CA LYS A 46 2.620 3.872 -8.026 1.00 0.00 C ATOM 723 C LYS A 46 1.140 3.607 -7.788 1.00 0.00 C ATOM 724 O LYS A 46 0.283 4.352 -8.263 1.00 0.00 O ATOM 725 CB LYS A 46 3.218 2.728 -8.850 1.00 0.00 C ATOM 726 CG LYS A 46 4.668 3.049 -9.241 1.00 0.00 C ATOM 727 CD LYS A 46 4.703 3.982 -10.458 1.00 0.00 C ATOM 728 CE LYS A 46 6.154 4.261 -10.842 1.00 0.00 C ATOM 729 NZ LYS A 46 6.176 5.197 -12.000 1.00 0.00 N ATOM 0 H LYS A 46 3.589 3.085 -6.335 1.00 0.00 H new ATOM 0 HA LYS A 46 2.718 4.814 -8.565 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.186 1.802 -8.275 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.620 2.567 -9.747 1.00 0.00 H new ATOM 0 HG2 LYS A 46 5.182 3.517 -8.402 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.202 2.126 -9.467 1.00 0.00 H new ATOM 0 HD2 LYS A 46 4.175 3.525 -11.295 1.00 0.00 H new ATOM 0 HD3 LYS A 46 4.190 4.916 -10.229 1.00 0.00 H new ATOM 0 HE2 LYS A 46 6.691 4.694 -9.998 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.661 3.331 -11.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 7.161 5.393 -12.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 5.677 4.766 -12.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.705 6.086 -11.737 1.00 0.00 H new ATOM 743 N GLU A 47 0.843 2.545 -7.049 1.00 0.00 N ATOM 744 CA GLU A 47 -0.542 2.192 -6.757 1.00 0.00 C ATOM 745 C GLU A 47 -0.637 1.451 -5.431 1.00 0.00 C ATOM 746 O GLU A 47 0.342 0.882 -4.950 1.00 0.00 O ATOM 747 CB GLU A 47 -1.105 1.319 -7.881 1.00 0.00 C ATOM 748 CG GLU A 47 -0.069 0.262 -8.272 1.00 0.00 C ATOM 749 CD GLU A 47 -0.665 -0.695 -9.298 1.00 0.00 C ATOM 750 OE1 GLU A 47 -1.859 -0.932 -9.233 1.00 0.00 O ATOM 751 OE2 GLU A 47 0.082 -1.175 -10.136 1.00 0.00 O ATOM 0 H GLU A 47 1.537 1.917 -6.643 1.00 0.00 H new ATOM 0 HA GLU A 47 -1.126 3.109 -6.686 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.027 0.837 -7.555 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.355 1.935 -8.744 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.818 0.744 -8.684 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.250 -0.291 -7.389 1.00 0.00 H new ATOM 758 N TYR A 48 -1.829 1.466 -4.846 1.00 0.00 N ATOM 759 CA TYR A 48 -2.059 0.794 -3.573 1.00 0.00 C ATOM 760 C TYR A 48 -3.537 0.482 -3.387 1.00 0.00 C ATOM 761 O TYR A 48 -4.395 1.049 -4.064 1.00 0.00 O ATOM 762 CB TYR A 48 -1.564 1.671 -2.418 1.00 0.00 C ATOM 763 CG TYR A 48 -2.056 3.085 -2.621 1.00 0.00 C ATOM 764 CD1 TYR A 48 -3.398 3.402 -2.381 1.00 0.00 C ATOM 765 CD2 TYR A 48 -1.168 4.078 -3.056 1.00 0.00 C ATOM 766 CE1 TYR A 48 -3.851 4.713 -2.574 1.00 0.00 C ATOM 767 CE2 TYR A 48 -1.624 5.388 -3.248 1.00 0.00 C ATOM 768 CZ TYR A 48 -2.966 5.703 -3.007 1.00 0.00 C ATOM 769 OH TYR A 48 -3.416 6.993 -3.193 1.00 0.00 O ATOM 0 H TYR A 48 -2.649 1.935 -5.232 1.00 0.00 H new ATOM 0 HA TYR A 48 -1.504 -0.144 -3.576 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.927 1.280 -1.467 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -0.475 1.655 -2.374 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -4.083 2.637 -2.047 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.133 3.833 -3.243 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -4.886 4.959 -2.388 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.940 6.155 -3.582 1.00 0.00 H new ATOM 0 HH TYR A 48 -3.619 7.397 -2.324 1.00 0.00 H new ATOM 779 N SER A 49 -3.830 -0.426 -2.460 1.00 0.00 N ATOM 780 CA SER A 49 -5.209 -0.813 -2.182 1.00 0.00 C ATOM 781 C SER A 49 -5.383 -1.116 -0.697 1.00 0.00 C ATOM 782 O SER A 49 -4.587 -1.845 -0.105 1.00 0.00 O ATOM 783 CB SER A 49 -5.579 -2.047 -3.006 1.00 0.00 C ATOM 784 OG SER A 49 -6.992 -2.161 -3.065 1.00 0.00 O ATOM 0 H SER A 49 -3.133 -0.906 -1.890 1.00 0.00 H new ATOM 0 HA SER A 49 -5.866 0.013 -2.454 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.166 -1.965 -4.012 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.148 -2.942 -2.557 1.00 0.00 H new ATOM 0 HG SER A 49 -7.235 -2.950 -3.594 1.00 0.00 H new ATOM 790 N VAL A 50 -6.434 -0.558 -0.099 1.00 0.00 N ATOM 791 CA VAL A 50 -6.712 -0.777 1.318 1.00 0.00 C ATOM 792 C VAL A 50 -7.809 -1.818 1.483 1.00 0.00 C ATOM 793 O VAL A 50 -8.955 -1.593 1.091 1.00 0.00 O ATOM 794 CB VAL A 50 -7.158 0.533 1.966 1.00 0.00 C ATOM 795 CG1 VAL A 50 -7.422 0.299 3.454 1.00 0.00 C ATOM 796 CG2 VAL A 50 -6.060 1.582 1.798 1.00 0.00 C ATOM 0 H VAL A 50 -7.105 0.047 -0.572 1.00 0.00 H new ATOM 0 HA VAL A 50 -5.803 -1.134 1.802 1.00 0.00 H new ATOM 0 HB VAL A 50 -8.072 0.886 1.487 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.740 1.232 3.918 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -8.205 -0.450 3.571 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -6.509 -0.052 3.935 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -6.377 2.517 2.260 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -5.146 1.232 2.277 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -5.873 1.746 0.737 1.00 0.00 H new ATOM 806 N ILE A 51 -7.452 -2.963 2.065 1.00 0.00 N ATOM 807 CA ILE A 51 -8.411 -4.042 2.280 1.00 0.00 C ATOM 808 C ILE A 51 -8.686 -4.204 3.769 1.00 0.00 C ATOM 809 O ILE A 51 -7.924 -4.857 4.484 1.00 0.00 O ATOM 810 CB ILE A 51 -7.853 -5.352 1.717 1.00 0.00 C ATOM 811 CG1 ILE A 51 -7.475 -5.157 0.247 1.00 0.00 C ATOM 812 CG2 ILE A 51 -8.916 -6.446 1.814 1.00 0.00 C ATOM 813 CD1 ILE A 51 -6.740 -6.399 -0.261 1.00 0.00 C ATOM 0 H ILE A 51 -6.508 -3.165 2.395 1.00 0.00 H new ATOM 0 HA ILE A 51 -9.341 -3.796 1.768 1.00 0.00 H new ATOM 0 HB ILE A 51 -6.972 -5.641 2.291 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -8.370 -4.982 -0.349 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.842 -4.277 0.137 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.517 -7.378 1.413 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -9.195 -6.590 2.858 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -9.795 -6.151 1.241 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -6.471 -6.260 -1.308 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.836 -6.553 0.328 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -7.388 -7.270 -0.166 1.00 0.00 H new ATOM 825 N VAL A 52 -9.785 -3.613 4.223 1.00 0.00 N ATOM 826 CA VAL A 52 -10.170 -3.698 5.626 1.00 0.00 C ATOM 827 C VAL A 52 -10.720 -5.088 5.948 1.00 0.00 C ATOM 828 O VAL A 52 -10.464 -5.629 7.022 1.00 0.00 O ATOM 829 CB VAL A 52 -11.238 -2.629 5.956 1.00 0.00 C ATOM 830 CG1 VAL A 52 -11.093 -2.166 7.409 1.00 0.00 C ATOM 831 CG2 VAL A 52 -11.068 -1.431 5.018 1.00 0.00 C ATOM 0 H VAL A 52 -10.424 -3.071 3.641 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.283 -3.518 6.234 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.228 -3.064 5.821 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -11.851 -1.414 7.628 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.223 -3.018 8.077 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -10.102 -1.737 7.557 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -11.821 -0.677 5.250 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.074 -1.004 5.150 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -11.188 -1.758 3.985 1.00 0.00 H new ATOM 841 N PRO A 53 -11.481 -5.667 5.046 1.00 0.00 N ATOM 842 CA PRO A 53 -12.091 -7.017 5.249 1.00 0.00 C ATOM 843 C PRO A 53 -11.040 -8.085 5.551 1.00 0.00 C ATOM 844 O PRO A 53 -11.313 -9.066 6.245 1.00 0.00 O ATOM 845 CB PRO A 53 -12.815 -7.299 3.916 1.00 0.00 C ATOM 846 CG PRO A 53 -13.035 -5.957 3.297 1.00 0.00 C ATOM 847 CD PRO A 53 -11.843 -5.109 3.727 1.00 0.00 C ATOM 0 HA PRO A 53 -12.762 -7.040 6.108 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -12.213 -7.937 3.269 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -13.760 -7.815 4.083 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -13.093 -6.031 2.211 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -13.973 -5.517 3.637 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -11.019 -5.187 3.018 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -12.105 -4.053 3.796 1.00 0.00 H new ATOM 855 N SER A 54 -9.836 -7.890 5.014 1.00 0.00 N ATOM 856 CA SER A 54 -8.735 -8.837 5.211 1.00 0.00 C ATOM 857 C SER A 54 -7.632 -8.214 6.059 1.00 0.00 C ATOM 858 O SER A 54 -6.610 -8.846 6.327 1.00 0.00 O ATOM 859 CB SER A 54 -8.165 -9.254 3.856 1.00 0.00 C ATOM 860 OG SER A 54 -7.377 -10.426 4.021 1.00 0.00 O ATOM 0 H SER A 54 -9.596 -7.083 4.438 1.00 0.00 H new ATOM 0 HA SER A 54 -9.122 -9.713 5.732 1.00 0.00 H new ATOM 0 HB2 SER A 54 -8.974 -9.442 3.150 1.00 0.00 H new ATOM 0 HB3 SER A 54 -7.559 -8.449 3.440 1.00 0.00 H new ATOM 0 HG SER A 54 -6.846 -10.351 4.841 1.00 0.00 H new ATOM 866 N ARG A 55 -7.848 -6.973 6.482 1.00 0.00 N ATOM 867 CA ARG A 55 -6.863 -6.277 7.304 1.00 0.00 C ATOM 868 C ARG A 55 -5.480 -6.357 6.668 1.00 0.00 C ATOM 869 O ARG A 55 -4.469 -6.445 7.366 1.00 0.00 O ATOM 870 CB ARG A 55 -6.811 -6.908 8.696 1.00 0.00 C ATOM 871 CG ARG A 55 -8.148 -6.696 9.405 1.00 0.00 C ATOM 872 CD ARG A 55 -8.121 -7.396 10.763 1.00 0.00 C ATOM 873 NE ARG A 55 -8.087 -8.843 10.581 1.00 0.00 N ATOM 874 CZ ARG A 55 -7.984 -9.665 11.622 1.00 0.00 C ATOM 875 NH1 ARG A 55 -7.908 -9.180 12.829 1.00 0.00 N ATOM 876 NH2 ARG A 55 -7.958 -10.956 11.433 1.00 0.00 N ATOM 0 H ARG A 55 -8.687 -6.432 6.272 1.00 0.00 H new ATOM 0 HA ARG A 55 -7.159 -5.231 7.382 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -6.595 -7.973 8.616 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.004 -6.463 9.278 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.337 -5.631 9.537 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.961 -7.091 8.796 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -7.248 -7.072 11.330 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -9.000 -7.115 11.343 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.143 -9.231 9.639 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -7.928 -8.171 12.975 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -7.829 -9.810 13.628 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -8.017 -11.334 10.488 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -7.879 -11.587 12.231 1.00 0.00 H new ATOM 890 N THR A 56 -5.443 -6.331 5.338 1.00 0.00 N ATOM 891 CA THR A 56 -4.184 -6.402 4.599 1.00 0.00 C ATOM 892 C THR A 56 -4.019 -5.169 3.721 1.00 0.00 C ATOM 893 O THR A 56 -4.952 -4.748 3.039 1.00 0.00 O ATOM 894 CB THR A 56 -4.161 -7.652 3.718 1.00 0.00 C ATOM 895 OG1 THR A 56 -4.329 -8.803 4.533 1.00 0.00 O ATOM 896 CG2 THR A 56 -2.819 -7.734 2.988 1.00 0.00 C ATOM 0 H THR A 56 -6.272 -6.261 4.748 1.00 0.00 H new ATOM 0 HA THR A 56 -3.365 -6.448 5.317 1.00 0.00 H new ATOM 0 HB THR A 56 -4.969 -7.601 2.988 1.00 0.00 H new ATOM 0 HG1 THR A 56 -5.199 -8.761 4.983 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.801 -8.624 2.359 1.00 0.00 H new ATOM 0 HG22 THR A 56 -2.688 -6.848 2.366 1.00 0.00 H new ATOM 0 HG23 THR A 56 -2.011 -7.788 3.717 1.00 0.00 H new ATOM 904 N VAL A 57 -2.821 -4.589 3.746 1.00 0.00 N ATOM 905 CA VAL A 57 -2.525 -3.395 2.953 1.00 0.00 C ATOM 906 C VAL A 57 -1.461 -3.715 1.911 1.00 0.00 C ATOM 907 O VAL A 57 -0.426 -4.310 2.221 1.00 0.00 O ATOM 908 CB VAL A 57 -2.024 -2.270 3.866 1.00 0.00 C ATOM 909 CG1 VAL A 57 -1.504 -1.102 3.017 1.00 0.00 C ATOM 910 CG2 VAL A 57 -3.174 -1.785 4.752 1.00 0.00 C ATOM 0 H VAL A 57 -2.038 -4.926 4.307 1.00 0.00 H new ATOM 0 HA VAL A 57 -3.437 -3.071 2.451 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.214 -2.647 4.490 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.149 -0.306 3.672 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.683 -1.447 2.388 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -2.309 -0.723 2.388 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.820 -0.985 5.402 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -3.984 -1.412 4.125 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.538 -2.613 5.361 1.00 0.00 H new ATOM 920 N ILE A 58 -1.724 -3.312 0.670 1.00 0.00 N ATOM 921 CA ILE A 58 -0.796 -3.548 -0.433 1.00 0.00 C ATOM 922 C ILE A 58 -0.457 -2.241 -1.132 1.00 0.00 C ATOM 923 O ILE A 58 -1.342 -1.460 -1.484 1.00 0.00 O ATOM 924 CB ILE A 58 -1.420 -4.509 -1.445 1.00 0.00 C ATOM 925 CG1 ILE A 58 -0.425 -4.772 -2.580 1.00 0.00 C ATOM 926 CG2 ILE A 58 -2.702 -3.901 -2.018 1.00 0.00 C ATOM 927 CD1 ILE A 58 -0.986 -5.847 -3.508 1.00 0.00 C ATOM 0 H ILE A 58 -2.576 -2.819 0.403 1.00 0.00 H new ATOM 0 HA ILE A 58 0.116 -3.984 -0.026 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.662 -5.448 -0.947 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -0.242 -3.854 -3.138 1.00 0.00 H new ATOM 0 HG13 ILE A 58 0.533 -5.093 -2.171 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -3.141 -4.591 -2.738 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.411 -3.719 -1.210 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -2.468 -2.959 -2.514 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -0.279 -6.035 -4.316 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.146 -6.766 -2.945 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -1.934 -5.508 -3.927 1.00 0.00 H new ATOM 939 N VAL A 59 0.836 -2.014 -1.330 1.00 0.00 N ATOM 940 CA VAL A 59 1.309 -0.799 -1.997 1.00 0.00 C ATOM 941 C VAL A 59 2.526 -1.106 -2.859 1.00 0.00 C ATOM 942 O VAL A 59 3.477 -1.746 -2.408 1.00 0.00 O ATOM 943 CB VAL A 59 1.665 0.268 -0.953 1.00 0.00 C ATOM 944 CG1 VAL A 59 2.608 -0.329 0.087 1.00 0.00 C ATOM 945 CG2 VAL A 59 2.352 1.465 -1.633 1.00 0.00 C ATOM 0 H VAL A 59 1.577 -2.652 -1.040 1.00 0.00 H new ATOM 0 HA VAL A 59 0.512 -0.421 -2.638 1.00 0.00 H new ATOM 0 HB VAL A 59 0.749 0.607 -0.469 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.860 0.430 0.828 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.120 -1.170 0.580 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.518 -0.674 -0.403 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.600 2.216 -0.883 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.264 1.129 -2.126 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.679 1.899 -2.372 1.00 0.00 H new ATOM 955 N VAL A 60 2.496 -0.635 -4.103 1.00 0.00 N ATOM 956 CA VAL A 60 3.605 -0.851 -5.026 1.00 0.00 C ATOM 957 C VAL A 60 4.422 0.428 -5.151 1.00 0.00 C ATOM 958 O VAL A 60 3.882 1.493 -5.451 1.00 0.00 O ATOM 959 CB VAL A 60 3.071 -1.256 -6.402 1.00 0.00 C ATOM 960 CG1 VAL A 60 4.229 -1.756 -7.270 1.00 0.00 C ATOM 961 CG2 VAL A 60 2.030 -2.367 -6.237 1.00 0.00 C ATOM 0 H VAL A 60 1.718 -0.103 -4.494 1.00 0.00 H new ATOM 0 HA VAL A 60 4.238 -1.651 -4.641 1.00 0.00 H new ATOM 0 HB VAL A 60 2.606 -0.395 -6.883 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.850 -2.045 -8.250 1.00 0.00 H new ATOM 0 HG12 VAL A 60 4.967 -0.962 -7.385 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.696 -2.618 -6.793 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.649 -2.657 -7.216 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.492 -3.230 -5.758 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.207 -2.006 -5.620 1.00 0.00 H new ATOM 971 N HIS A 61 5.724 0.317 -4.911 1.00 0.00 N ATOM 972 CA HIS A 61 6.611 1.473 -4.985 1.00 0.00 C ATOM 973 C HIS A 61 8.030 1.029 -5.315 1.00 0.00 C ATOM 974 O HIS A 61 8.401 -0.120 -5.081 1.00 0.00 O ATOM 975 CB HIS A 61 6.612 2.210 -3.644 1.00 0.00 C ATOM 976 CG HIS A 61 7.216 1.331 -2.583 1.00 0.00 C ATOM 977 ND1 HIS A 61 8.498 1.531 -2.098 1.00 0.00 N ATOM 978 CD2 HIS A 61 6.722 0.251 -1.897 1.00 0.00 C ATOM 979 CE1 HIS A 61 8.729 0.597 -1.159 1.00 0.00 C ATOM 980 NE2 HIS A 61 7.678 -0.211 -0.997 1.00 0.00 N ATOM 0 H HIS A 61 6.187 -0.558 -4.665 1.00 0.00 H new ATOM 0 HA HIS A 61 6.252 2.139 -5.770 1.00 0.00 H new ATOM 0 HB2 HIS A 61 7.179 3.137 -3.728 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.594 2.483 -3.367 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.740 -0.176 -2.034 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.651 0.511 -0.604 1.00 0.00 H new ATOM 0 HE2 HIS A 61 7.594 -0.997 -0.353 1.00 0.00 H new ATOM 989 N ASP A 62 8.823 1.948 -5.852 1.00 0.00 N ATOM 990 CA ASP A 62 10.206 1.641 -6.200 1.00 0.00 C ATOM 991 C ASP A 62 11.092 1.760 -4.970 1.00 0.00 C ATOM 992 O ASP A 62 11.225 2.836 -4.388 1.00 0.00 O ATOM 993 CB ASP A 62 10.696 2.600 -7.283 1.00 0.00 C ATOM 994 CG ASP A 62 11.988 2.081 -7.905 1.00 0.00 C ATOM 995 OD1 ASP A 62 12.595 1.200 -7.317 1.00 0.00 O ATOM 996 OD2 ASP A 62 12.355 2.574 -8.960 1.00 0.00 O ATOM 0 H ASP A 62 8.536 2.905 -6.055 1.00 0.00 H new ATOM 0 HA ASP A 62 10.256 0.620 -6.577 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.932 2.710 -8.053 1.00 0.00 H new ATOM 0 HB3 ASP A 62 10.862 3.589 -6.855 1.00 0.00 H new ATOM 1001 N SER A 63 11.691 0.642 -4.576 1.00 0.00 N ATOM 1002 CA SER A 63 12.553 0.624 -3.404 1.00 0.00 C ATOM 1003 C SER A 63 13.611 1.714 -3.513 1.00 0.00 C ATOM 1004 O SER A 63 13.984 2.332 -2.518 1.00 0.00 O ATOM 1005 CB SER A 63 13.235 -0.742 -3.278 1.00 0.00 C ATOM 1006 OG SER A 63 12.310 -1.759 -3.632 1.00 0.00 O ATOM 0 H SER A 63 11.596 -0.257 -5.048 1.00 0.00 H new ATOM 0 HA SER A 63 11.943 0.806 -2.519 1.00 0.00 H new ATOM 0 HB2 SER A 63 14.109 -0.787 -3.927 1.00 0.00 H new ATOM 0 HB3 SER A 63 13.588 -0.893 -2.258 1.00 0.00 H new ATOM 0 HG SER A 63 12.404 -1.970 -4.584 1.00 0.00 H new ATOM 1012 N LEU A 64 14.098 1.942 -4.726 1.00 0.00 N ATOM 1013 CA LEU A 64 15.117 2.958 -4.934 1.00 0.00 C ATOM 1014 C LEU A 64 14.586 4.345 -4.583 1.00 0.00 C ATOM 1015 O LEU A 64 15.212 5.085 -3.823 1.00 0.00 O ATOM 1016 CB LEU A 64 15.572 2.948 -6.400 1.00 0.00 C ATOM 1017 CG LEU A 64 16.597 4.069 -6.654 1.00 0.00 C ATOM 1018 CD1 LEU A 64 17.791 3.923 -5.695 1.00 0.00 C ATOM 1019 CD2 LEU A 64 17.086 3.989 -8.106 1.00 0.00 C ATOM 0 H LEU A 64 13.808 1.445 -5.568 1.00 0.00 H new ATOM 0 HA LEU A 64 15.960 2.730 -4.282 1.00 0.00 H new ATOM 0 HB2 LEU A 64 16.013 1.982 -6.643 1.00 0.00 H new ATOM 0 HB3 LEU A 64 14.711 3.079 -7.055 1.00 0.00 H new ATOM 0 HG LEU A 64 16.123 5.035 -6.479 1.00 0.00 H new ATOM 0 HD11 LEU A 64 18.509 4.721 -5.884 1.00 0.00 H new ATOM 0 HD12 LEU A 64 17.440 3.987 -4.665 1.00 0.00 H new ATOM 0 HD13 LEU A 64 18.271 2.958 -5.856 1.00 0.00 H new ATOM 0 HD21 LEU A 64 17.812 4.781 -8.290 1.00 0.00 H new ATOM 0 HD22 LEU A 64 17.555 3.020 -8.279 1.00 0.00 H new ATOM 0 HD23 LEU A 64 16.239 4.109 -8.782 1.00 0.00 H new ATOM 1031 N LEU A 65 13.437 4.698 -5.150 1.00 0.00 N ATOM 1032 CA LEU A 65 12.847 6.009 -4.902 1.00 0.00 C ATOM 1033 C LEU A 65 12.432 6.144 -3.445 1.00 0.00 C ATOM 1034 O LEU A 65 12.684 7.165 -2.806 1.00 0.00 O ATOM 1035 CB LEU A 65 11.625 6.204 -5.796 1.00 0.00 C ATOM 1036 CG LEU A 65 12.041 6.106 -7.273 1.00 0.00 C ATOM 1037 CD1 LEU A 65 10.797 6.208 -8.162 1.00 0.00 C ATOM 1038 CD2 LEU A 65 13.029 7.235 -7.628 1.00 0.00 C ATOM 0 H LEU A 65 12.900 4.101 -5.779 1.00 0.00 H new ATOM 0 HA LEU A 65 13.594 6.770 -5.128 1.00 0.00 H new ATOM 0 HB2 LEU A 65 10.873 5.449 -5.569 1.00 0.00 H new ATOM 0 HB3 LEU A 65 11.171 7.175 -5.600 1.00 0.00 H new ATOM 0 HG LEU A 65 12.532 5.147 -7.440 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.091 6.139 -9.209 1.00 0.00 H new ATOM 0 HD12 LEU A 65 10.111 5.395 -7.923 1.00 0.00 H new ATOM 0 HD13 LEU A 65 10.302 7.163 -7.987 1.00 0.00 H new ATOM 0 HD21 LEU A 65 13.314 7.152 -8.677 1.00 0.00 H new ATOM 0 HD22 LEU A 65 12.555 8.201 -7.456 1.00 0.00 H new ATOM 0 HD23 LEU A 65 13.918 7.151 -7.002 1.00 0.00 H new ATOM 1050 N ILE A 66 11.788 5.104 -2.927 1.00 0.00 N ATOM 1051 CA ILE A 66 11.330 5.109 -1.539 1.00 0.00 C ATOM 1052 C ILE A 66 11.382 3.709 -0.952 1.00 0.00 C ATOM 1053 O ILE A 66 11.015 2.736 -1.611 1.00 0.00 O ATOM 1054 CB ILE A 66 9.901 5.642 -1.466 1.00 0.00 C ATOM 1055 CG1 ILE A 66 9.434 5.626 -0.007 1.00 0.00 C ATOM 1056 CG2 ILE A 66 8.970 4.768 -2.319 1.00 0.00 C ATOM 1057 CD1 ILE A 66 8.128 6.411 0.123 1.00 0.00 C ATOM 0 H ILE A 66 11.571 4.251 -3.442 1.00 0.00 H new ATOM 0 HA ILE A 66 11.990 5.755 -0.961 1.00 0.00 H new ATOM 0 HB ILE A 66 9.874 6.662 -1.849 1.00 0.00 H new ATOM 0 HG12 ILE A 66 9.287 4.599 0.327 1.00 0.00 H new ATOM 0 HG13 ILE A 66 10.199 6.064 0.635 1.00 0.00 H new ATOM 0 HG21 ILE A 66 7.953 5.156 -2.261 1.00 0.00 H new ATOM 0 HG22 ILE A 66 9.306 4.783 -3.356 1.00 0.00 H new ATOM 0 HG23 ILE A 66 8.990 3.744 -1.946 1.00 0.00 H new ATOM 0 HD11 ILE A 66 7.798 6.398 1.162 1.00 0.00 H new ATOM 0 HD12 ILE A 66 8.290 7.441 -0.194 1.00 0.00 H new ATOM 0 HD13 ILE A 66 7.364 5.954 -0.506 1.00 0.00 H new ATOM 1069 N SER A 67 11.840 3.609 0.295 1.00 0.00 N ATOM 1070 CA SER A 67 11.937 2.315 0.966 1.00 0.00 C ATOM 1071 C SER A 67 10.639 2.004 1.719 1.00 0.00 C ATOM 1072 O SER A 67 9.854 2.902 2.017 1.00 0.00 O ATOM 1073 CB SER A 67 13.135 2.324 1.933 1.00 0.00 C ATOM 1074 OG SER A 67 14.165 1.501 1.399 1.00 0.00 O ATOM 0 H SER A 67 12.148 4.403 0.857 1.00 0.00 H new ATOM 0 HA SER A 67 12.090 1.536 0.219 1.00 0.00 H new ATOM 0 HB2 SER A 67 13.500 3.342 2.072 1.00 0.00 H new ATOM 0 HB3 SER A 67 12.831 1.958 2.914 1.00 0.00 H new ATOM 0 HG SER A 67 14.933 1.502 2.008 1.00 0.00 H new ATOM 1080 N PRO A 68 10.415 0.753 2.037 1.00 0.00 N ATOM 1081 CA PRO A 68 9.199 0.312 2.788 1.00 0.00 C ATOM 1082 C PRO A 68 9.163 0.898 4.202 1.00 0.00 C ATOM 1083 O PRO A 68 8.095 1.121 4.769 1.00 0.00 O ATOM 1084 CB PRO A 68 9.321 -1.225 2.812 1.00 0.00 C ATOM 1085 CG PRO A 68 10.777 -1.508 2.601 1.00 0.00 C ATOM 1086 CD PRO A 68 11.301 -0.381 1.716 1.00 0.00 C ATOM 0 HA PRO A 68 8.274 0.652 2.323 1.00 0.00 H new ATOM 0 HB2 PRO A 68 8.974 -1.633 3.762 1.00 0.00 H new ATOM 0 HB3 PRO A 68 8.714 -1.680 2.029 1.00 0.00 H new ATOM 0 HG2 PRO A 68 11.310 -1.538 3.551 1.00 0.00 H new ATOM 0 HG3 PRO A 68 10.921 -2.478 2.124 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.343 -0.150 1.936 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.249 -0.644 0.659 1.00 0.00 H new ATOM 1094 N PHE A 69 10.338 1.149 4.762 1.00 0.00 N ATOM 1095 CA PHE A 69 10.423 1.701 6.107 1.00 0.00 C ATOM 1096 C PHE A 69 9.703 3.041 6.190 1.00 0.00 C ATOM 1097 O PHE A 69 8.985 3.315 7.153 1.00 0.00 O ATOM 1098 CB PHE A 69 11.887 1.877 6.509 1.00 0.00 C ATOM 1099 CG PHE A 69 11.960 2.487 7.890 1.00 0.00 C ATOM 1100 CD1 PHE A 69 11.728 1.695 9.021 1.00 0.00 C ATOM 1101 CD2 PHE A 69 12.261 3.847 8.040 1.00 0.00 C ATOM 1102 CE1 PHE A 69 11.796 2.263 10.300 1.00 0.00 C ATOM 1103 CE2 PHE A 69 12.329 4.414 9.318 1.00 0.00 C ATOM 1104 CZ PHE A 69 12.096 3.622 10.448 1.00 0.00 C ATOM 0 H PHE A 69 11.238 0.981 4.311 1.00 0.00 H new ATOM 0 HA PHE A 69 9.940 1.005 6.792 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.397 0.914 6.498 1.00 0.00 H new ATOM 0 HB3 PHE A 69 12.398 2.517 5.790 1.00 0.00 H new ATOM 0 HD1 PHE A 69 11.497 0.646 8.908 1.00 0.00 H new ATOM 0 HD2 PHE A 69 12.441 4.459 7.168 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.617 1.652 11.172 1.00 0.00 H new ATOM 0 HE2 PHE A 69 12.561 5.463 9.432 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.148 4.059 11.434 1.00 0.00 H new ATOM 1114 N GLN A 70 9.907 3.875 5.179 1.00 0.00 N ATOM 1115 CA GLN A 70 9.283 5.191 5.150 1.00 0.00 C ATOM 1116 C GLN A 70 7.763 5.065 5.087 1.00 0.00 C ATOM 1117 O GLN A 70 7.043 5.791 5.770 1.00 0.00 O ATOM 1118 CB GLN A 70 9.782 5.975 3.935 1.00 0.00 C ATOM 1119 CG GLN A 70 9.327 7.430 4.050 1.00 0.00 C ATOM 1120 CD GLN A 70 9.875 8.248 2.885 1.00 0.00 C ATOM 1121 OE1 GLN A 70 9.514 8.011 1.732 1.00 0.00 O ATOM 1122 NE2 GLN A 70 10.735 9.203 3.117 1.00 0.00 N ATOM 0 H GLN A 70 10.496 3.666 4.373 1.00 0.00 H new ATOM 0 HA GLN A 70 9.553 5.721 6.063 1.00 0.00 H new ATOM 0 HB2 GLN A 70 10.869 5.926 3.878 1.00 0.00 H new ATOM 0 HB3 GLN A 70 9.394 5.532 3.018 1.00 0.00 H new ATOM 0 HG2 GLN A 70 8.238 7.478 4.057 1.00 0.00 H new ATOM 0 HG3 GLN A 70 9.671 7.853 4.994 1.00 0.00 H new ATOM 0 HE21 GLN A 70 11.034 9.399 4.072 1.00 0.00 H new ATOM 0 HE22 GLN A 70 11.108 9.753 2.343 1.00 0.00 H new ATOM 1131 N ILE A 71 7.282 4.139 4.264 1.00 0.00 N ATOM 1132 CA ILE A 71 5.846 3.933 4.125 1.00 0.00 C ATOM 1133 C ILE A 71 5.245 3.468 5.448 1.00 0.00 C ATOM 1134 O ILE A 71 4.195 3.954 5.870 1.00 0.00 O ATOM 1135 CB ILE A 71 5.571 2.887 3.037 1.00 0.00 C ATOM 1136 CG1 ILE A 71 5.975 3.451 1.672 1.00 0.00 C ATOM 1137 CG2 ILE A 71 4.081 2.538 3.021 1.00 0.00 C ATOM 1138 CD1 ILE A 71 5.963 2.330 0.629 1.00 0.00 C ATOM 0 H ILE A 71 7.859 3.525 3.689 1.00 0.00 H new ATOM 0 HA ILE A 71 5.385 4.879 3.841 1.00 0.00 H new ATOM 0 HB ILE A 71 6.151 1.988 3.248 1.00 0.00 H new ATOM 0 HG12 ILE A 71 5.287 4.244 1.377 1.00 0.00 H new ATOM 0 HG13 ILE A 71 6.968 3.896 1.731 1.00 0.00 H new ATOM 0 HG21 ILE A 71 3.890 1.795 2.247 1.00 0.00 H new ATOM 0 HG22 ILE A 71 3.791 2.134 3.991 1.00 0.00 H new ATOM 0 HG23 ILE A 71 3.499 3.436 2.813 1.00 0.00 H new ATOM 0 HD11 ILE A 71 6.251 2.733 -0.342 1.00 0.00 H new ATOM 0 HD12 ILE A 71 6.668 1.552 0.922 1.00 0.00 H new ATOM 0 HD13 ILE A 71 4.961 1.905 0.563 1.00 0.00 H new ATOM 1150 N ALA A 72 5.917 2.525 6.099 1.00 0.00 N ATOM 1151 CA ALA A 72 5.437 2.006 7.372 1.00 0.00 C ATOM 1152 C ALA A 72 5.491 3.084 8.447 1.00 0.00 C ATOM 1153 O ALA A 72 4.583 3.202 9.270 1.00 0.00 O ATOM 1154 CB ALA A 72 6.290 0.815 7.802 1.00 0.00 C ATOM 0 H ALA A 72 6.788 2.108 5.769 1.00 0.00 H new ATOM 0 HA ALA A 72 4.402 1.688 7.245 1.00 0.00 H new ATOM 0 HB1 ALA A 72 5.926 0.432 8.755 1.00 0.00 H new ATOM 0 HB2 ALA A 72 6.227 0.031 7.047 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.327 1.131 7.911 1.00 0.00 H new ATOM 1160 N LYS A 73 6.561 3.869 8.431 1.00 0.00 N ATOM 1161 CA LYS A 73 6.729 4.936 9.409 1.00 0.00 C ATOM 1162 C LYS A 73 5.628 5.976 9.251 1.00 0.00 C ATOM 1163 O LYS A 73 5.089 6.474 10.237 1.00 0.00 O ATOM 1164 CB LYS A 73 8.094 5.604 9.228 1.00 0.00 C ATOM 1165 CG LYS A 73 8.306 6.639 10.336 1.00 0.00 C ATOM 1166 CD LYS A 73 9.704 7.252 10.205 1.00 0.00 C ATOM 1167 CE LYS A 73 9.928 8.261 11.332 1.00 0.00 C ATOM 1168 NZ LYS A 73 8.933 9.365 11.217 1.00 0.00 N ATOM 0 H LYS A 73 7.321 3.788 7.756 1.00 0.00 H new ATOM 0 HA LYS A 73 6.669 4.503 10.408 1.00 0.00 H new ATOM 0 HB2 LYS A 73 8.885 4.854 9.260 1.00 0.00 H new ATOM 0 HB3 LYS A 73 8.149 6.085 8.251 1.00 0.00 H new ATOM 0 HG2 LYS A 73 7.548 7.419 10.269 1.00 0.00 H new ATOM 0 HG3 LYS A 73 8.194 6.169 11.313 1.00 0.00 H new ATOM 0 HD2 LYS A 73 10.461 6.469 10.248 1.00 0.00 H new ATOM 0 HD3 LYS A 73 9.808 7.743 9.237 1.00 0.00 H new ATOM 0 HE2 LYS A 73 9.830 7.769 12.300 1.00 0.00 H new ATOM 0 HE3 LYS A 73 10.940 8.662 11.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 9.412 10.279 11.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 8.491 9.337 10.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 8.201 9.250 11.947 1.00 0.00 H new ATOM 1182 N ALA A 74 5.298 6.301 8.006 1.00 0.00 N ATOM 1183 CA ALA A 74 4.263 7.293 7.739 1.00 0.00 C ATOM 1184 C ALA A 74 2.944 6.873 8.379 1.00 0.00 C ATOM 1185 O ALA A 74 2.232 7.695 8.955 1.00 0.00 O ATOM 1186 CB ALA A 74 4.079 7.456 6.226 1.00 0.00 C ATOM 0 H ALA A 74 5.727 5.897 7.173 1.00 0.00 H new ATOM 0 HA ALA A 74 4.572 8.245 8.170 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.305 8.198 6.032 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.017 7.785 5.779 1.00 0.00 H new ATOM 0 HB3 ALA A 74 3.784 6.501 5.790 1.00 0.00 H new ATOM 1192 N LEU A 75 2.628 5.590 8.276 1.00 0.00 N ATOM 1193 CA LEU A 75 1.394 5.071 8.852 1.00 0.00 C ATOM 1194 C LEU A 75 1.409 5.204 10.368 1.00 0.00 C ATOM 1195 O LEU A 75 0.411 5.584 10.979 1.00 0.00 O ATOM 1196 CB LEU A 75 1.226 3.602 8.470 1.00 0.00 C ATOM 1197 CG LEU A 75 0.986 3.483 6.956 1.00 0.00 C ATOM 1198 CD1 LEU A 75 1.062 2.008 6.544 1.00 0.00 C ATOM 1199 CD2 LEU A 75 -0.392 4.063 6.570 1.00 0.00 C ATOM 0 H LEU A 75 3.203 4.893 7.803 1.00 0.00 H new ATOM 0 HA LEU A 75 0.559 5.651 8.460 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.116 3.039 8.752 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.388 3.168 9.016 1.00 0.00 H new ATOM 0 HG LEU A 75 1.755 4.053 6.434 1.00 0.00 H new ATOM 0 HD11 LEU A 75 0.892 1.921 5.471 1.00 0.00 H new ATOM 0 HD12 LEU A 75 2.048 1.612 6.789 1.00 0.00 H new ATOM 0 HD13 LEU A 75 0.300 1.441 7.079 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -0.539 3.967 5.494 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.176 3.516 7.093 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -0.435 5.116 6.850 1.00 0.00 H new ATOM 1211 N ASN A 76 2.548 4.889 10.971 1.00 0.00 N ATOM 1212 CA ASN A 76 2.681 4.971 12.420 1.00 0.00 C ATOM 1213 C ASN A 76 2.540 6.414 12.894 1.00 0.00 C ATOM 1214 O ASN A 76 1.932 6.679 13.931 1.00 0.00 O ATOM 1215 CB ASN A 76 4.040 4.424 12.847 1.00 0.00 C ATOM 1216 CG ASN A 76 4.112 2.927 12.567 1.00 0.00 C ATOM 1217 OD1 ASN A 76 3.109 2.224 12.688 1.00 0.00 O ATOM 1218 ND2 ASN A 76 5.241 2.396 12.189 1.00 0.00 N ATOM 0 H ASN A 76 3.388 4.576 10.484 1.00 0.00 H new ATOM 0 HA ASN A 76 1.888 4.375 12.873 1.00 0.00 H new ATOM 0 HB2 ASN A 76 4.835 4.941 12.309 1.00 0.00 H new ATOM 0 HB3 ASN A 76 4.199 4.612 13.909 1.00 0.00 H new ATOM 0 HD21 ASN A 76 5.294 1.396 11.993 1.00 0.00 H new ATOM 0 HD22 ASN A 76 6.071 2.980 12.089 1.00 0.00 H new ATOM 1225 N GLU A 77 3.105 7.344 12.130 1.00 0.00 N ATOM 1226 CA GLU A 77 3.038 8.759 12.485 1.00 0.00 C ATOM 1227 C GLU A 77 1.595 9.173 12.759 1.00 0.00 C ATOM 1228 O GLU A 77 1.334 10.013 13.621 1.00 0.00 O ATOM 1229 CB GLU A 77 3.611 9.612 11.348 1.00 0.00 C ATOM 1230 CG GLU A 77 5.138 9.501 11.337 1.00 0.00 C ATOM 1231 CD GLU A 77 5.720 10.233 12.541 1.00 0.00 C ATOM 1232 OE1 GLU A 77 5.037 11.095 13.070 1.00 0.00 O ATOM 1233 OE2 GLU A 77 6.839 9.924 12.913 1.00 0.00 O ATOM 0 H GLU A 77 3.611 7.146 11.267 1.00 0.00 H new ATOM 0 HA GLU A 77 3.628 8.917 13.388 1.00 0.00 H new ATOM 0 HB2 GLU A 77 3.206 9.280 10.392 1.00 0.00 H new ATOM 0 HB3 GLU A 77 3.314 10.653 11.476 1.00 0.00 H new ATOM 0 HG2 GLU A 77 5.435 8.453 11.359 1.00 0.00 H new ATOM 0 HG3 GLU A 77 5.536 9.926 10.415 1.00 0.00 H new ATOM 1240 N ALA A 78 0.663 8.578 12.026 1.00 0.00 N ATOM 1241 CA ALA A 78 -0.748 8.893 12.204 1.00 0.00 C ATOM 1242 C ALA A 78 -1.276 8.269 13.491 1.00 0.00 C ATOM 1243 O ALA A 78 -2.427 7.841 13.552 1.00 0.00 O ATOM 1244 CB ALA A 78 -1.554 8.374 11.013 1.00 0.00 C ATOM 0 H ALA A 78 0.856 7.880 11.308 1.00 0.00 H new ATOM 0 HA ALA A 78 -0.855 9.976 12.268 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -2.608 8.614 11.155 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -1.195 8.844 10.098 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -1.435 7.293 10.936 1.00 0.00 H new ATOM 1308 N ALA A 82 1.788 0.056 12.297 1.00 0.00 N ATOM 1309 CA ALA A 82 1.937 -0.779 11.105 1.00 0.00 C ATOM 1310 C ALA A 82 3.338 -1.380 11.049 1.00 0.00 C ATOM 1311 O ALA A 82 4.274 -0.855 11.652 1.00 0.00 O ATOM 1312 CB ALA A 82 1.693 0.054 9.848 1.00 0.00 C ATOM 0 HA ALA A 82 1.204 -1.584 11.155 1.00 0.00 H new ATOM 0 HB1 ALA A 82 1.806 -0.576 8.966 1.00 0.00 H new ATOM 0 HB2 ALA A 82 0.683 0.464 9.874 1.00 0.00 H new ATOM 0 HB3 ALA A 82 2.415 0.870 9.806 1.00 0.00 H new ATOM 1318 N ASN A 83 3.474 -2.485 10.322 1.00 0.00 N ATOM 1319 CA ASN A 83 4.765 -3.152 10.191 1.00 0.00 C ATOM 1320 C ASN A 83 4.830 -3.925 8.881 1.00 0.00 C ATOM 1321 O ASN A 83 3.800 -4.238 8.290 1.00 0.00 O ATOM 1322 CB ASN A 83 4.974 -4.115 11.362 1.00 0.00 C ATOM 1323 CG ASN A 83 3.806 -5.093 11.450 1.00 0.00 C ATOM 1324 OD1 ASN A 83 3.652 -5.954 10.584 1.00 0.00 O ATOM 1325 ND2 ASN A 83 2.967 -5.008 12.447 1.00 0.00 N ATOM 0 H ASN A 83 2.711 -2.935 9.817 1.00 0.00 H new ATOM 0 HA ASN A 83 5.550 -2.396 10.197 1.00 0.00 H new ATOM 0 HB2 ASN A 83 5.908 -4.662 11.231 1.00 0.00 H new ATOM 0 HB3 ASN A 83 5.061 -3.555 12.293 1.00 0.00 H new ATOM 0 HD21 ASN A 83 2.182 -5.656 12.509 1.00 0.00 H new ATOM 0 HD22 ASN A 83 3.097 -4.294 13.163 1.00 0.00 H new ATOM 1332 N VAL A 84 6.045 -4.237 8.436 1.00 0.00 N ATOM 1333 CA VAL A 84 6.230 -4.979 7.192 1.00 0.00 C ATOM 1334 C VAL A 84 6.188 -6.478 7.455 1.00 0.00 C ATOM 1335 O VAL A 84 7.099 -7.033 8.070 1.00 0.00 O ATOM 1336 CB VAL A 84 7.576 -4.610 6.566 1.00 0.00 C ATOM 1337 CG1 VAL A 84 7.659 -5.189 5.153 1.00 0.00 C ATOM 1338 CG2 VAL A 84 7.707 -3.087 6.497 1.00 0.00 C ATOM 0 H VAL A 84 6.911 -3.989 8.915 1.00 0.00 H new ATOM 0 HA VAL A 84 5.423 -4.717 6.508 1.00 0.00 H new ATOM 0 HB VAL A 84 8.382 -5.019 7.176 1.00 0.00 H new ATOM 0 HG11 VAL A 84 8.618 -4.926 4.708 1.00 0.00 H new ATOM 0 HG12 VAL A 84 7.566 -6.274 5.198 1.00 0.00 H new ATOM 0 HG13 VAL A 84 6.852 -4.781 4.544 1.00 0.00 H new ATOM 0 HG21 VAL A 84 8.666 -2.824 6.051 1.00 0.00 H new ATOM 0 HG22 VAL A 84 6.900 -2.680 5.888 1.00 0.00 H new ATOM 0 HG23 VAL A 84 7.648 -2.671 7.503 1.00 0.00 H new