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 27 CYS SG : rot 180:sc= 0.384 USER MOD Set 1.2: A 28 CYS SG : rot 69:sc= 0.184 USER MOD Single : A 17 GLN : amide:sc=-0.00837 K(o=-0.0084,f=-1.6!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -140:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot -41:sc= 0.833 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 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HE2:sc= -3.33! C(o=-3.3!,f=-6.8!) USER MOD Single : A 63 SER OG : rot 120:sc= -0.951 USER MOD Single : A 67 SER OG : rot -170:sc= 0.0615 USER MOD Single : A 70 GLN : amide:sc= -0.197 K(o=-0.2,f=-0.87) USER MOD Single : A 73 LYS NZ :NH3+ 161:sc= -0.0511 (180deg=-0.514) USER MOD Single : A 76 ASN : amide:sc= -1.63! K(o=-1.6!,f=-0.012) USER MOD Single : A 83 ASN : amide:sc= -1.15 X(o=-1.1,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 275 N GLN A 17 9.667 -2.786 -6.130 1.00 0.00 N ATOM 276 CA GLN A 17 9.610 -3.769 -5.055 1.00 0.00 C ATOM 277 C GLN A 17 8.324 -3.606 -4.256 1.00 0.00 C ATOM 278 O GLN A 17 8.143 -2.615 -3.546 1.00 0.00 O ATOM 279 CB GLN A 17 10.812 -3.590 -4.128 1.00 0.00 C ATOM 280 CG GLN A 17 10.792 -4.676 -3.054 1.00 0.00 C ATOM 281 CD GLN A 17 12.054 -4.594 -2.205 1.00 0.00 C ATOM 282 OE1 GLN A 17 13.012 -3.917 -2.577 1.00 0.00 O ATOM 283 NE2 GLN A 17 12.117 -5.256 -1.082 1.00 0.00 N ATOM 0 HA GLN A 17 9.631 -4.767 -5.492 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.738 -3.646 -4.700 1.00 0.00 H new ATOM 0 HB3 GLN A 17 10.784 -2.604 -3.664 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.911 -4.558 -2.423 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.721 -5.659 -3.520 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.322 -5.817 -0.775 1.00 0.00 H new ATOM 0 HE22 GLN A 17 12.961 -5.213 -0.511 1.00 0.00 H new ATOM 292 N LYS A 18 7.438 -4.588 -4.372 1.00 0.00 N ATOM 293 CA LYS A 18 6.171 -4.555 -3.651 1.00 0.00 C ATOM 294 C LYS A 18 6.360 -5.081 -2.234 1.00 0.00 C ATOM 295 O LYS A 18 7.063 -6.067 -2.017 1.00 0.00 O ATOM 296 CB LYS A 18 5.130 -5.406 -4.387 1.00 0.00 C ATOM 297 CG LYS A 18 5.598 -6.864 -4.441 1.00 0.00 C ATOM 298 CD LYS A 18 4.605 -7.687 -5.260 1.00 0.00 C ATOM 299 CE LYS A 18 5.079 -9.140 -5.317 1.00 0.00 C ATOM 300 NZ LYS A 18 4.110 -9.946 -6.110 1.00 0.00 N ATOM 0 H LYS A 18 7.572 -5.414 -4.956 1.00 0.00 H new ATOM 0 HA LYS A 18 5.821 -3.524 -3.601 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.168 -5.342 -3.878 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.982 -5.024 -5.397 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.591 -6.922 -4.888 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.678 -7.269 -3.432 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.613 -7.633 -4.811 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.521 -7.280 -6.268 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.069 -9.193 -5.769 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.167 -9.545 -4.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.431 -10.934 -6.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.173 -9.904 -5.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.048 -9.563 -7.075 1.00 0.00 H new ATOM 314 N SER A 19 5.731 -4.417 -1.270 1.00 0.00 N ATOM 315 CA SER A 19 5.832 -4.825 0.132 1.00 0.00 C ATOM 316 C SER A 19 4.452 -4.824 0.778 1.00 0.00 C ATOM 317 O SER A 19 3.578 -4.045 0.396 1.00 0.00 O ATOM 318 CB SER A 19 6.754 -3.869 0.887 1.00 0.00 C ATOM 319 OG SER A 19 8.087 -4.048 0.429 1.00 0.00 O ATOM 0 H SER A 19 5.147 -3.596 -1.430 1.00 0.00 H new ATOM 0 HA SER A 19 6.245 -5.833 0.176 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.437 -2.838 0.729 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.696 -4.059 1.959 1.00 0.00 H new ATOM 0 HG SER A 19 8.703 -4.002 1.190 1.00 0.00 H new ATOM 325 N TYR A 20 4.261 -5.702 1.759 1.00 0.00 N ATOM 326 CA TYR A 20 2.982 -5.804 2.461 1.00 0.00 C ATOM 327 C TYR A 20 3.115 -5.241 3.868 1.00 0.00 C ATOM 328 O TYR A 20 4.074 -5.544 4.581 1.00 0.00 O ATOM 329 CB TYR A 20 2.545 -7.268 2.537 1.00 0.00 C ATOM 330 CG TYR A 20 2.419 -7.830 1.138 1.00 0.00 C ATOM 331 CD1 TYR A 20 1.487 -7.289 0.243 1.00 0.00 C ATOM 332 CD2 TYR A 20 3.237 -8.895 0.732 1.00 0.00 C ATOM 333 CE1 TYR A 20 1.372 -7.807 -1.052 1.00 0.00 C ATOM 334 CE2 TYR A 20 3.120 -9.414 -0.563 1.00 0.00 C ATOM 335 CZ TYR A 20 2.189 -8.870 -1.455 1.00 0.00 C ATOM 336 OH TYR A 20 2.075 -9.381 -2.730 1.00 0.00 O ATOM 0 H TYR A 20 4.974 -6.353 2.087 1.00 0.00 H new ATOM 0 HA TYR A 20 2.233 -5.231 1.913 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.271 -7.846 3.109 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.592 -7.347 3.060 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.855 -6.470 0.553 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.957 -9.315 1.419 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.653 -7.387 -1.740 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.749 -10.235 -0.874 1.00 0.00 H new ATOM 0 HH TYR A 20 2.715 -10.114 -2.847 1.00 0.00 H new ATOM 346 N PHE A 21 2.148 -4.416 4.261 1.00 0.00 N ATOM 347 CA PHE A 21 2.153 -3.800 5.589 1.00 0.00 C ATOM 348 C PHE A 21 0.905 -4.211 6.362 1.00 0.00 C ATOM 349 O PHE A 21 -0.200 -4.208 5.820 1.00 0.00 O ATOM 350 CB PHE A 21 2.181 -2.277 5.449 1.00 0.00 C ATOM 351 CG PHE A 21 3.366 -1.872 4.602 1.00 0.00 C ATOM 352 CD1 PHE A 21 3.340 -2.097 3.221 1.00 0.00 C ATOM 353 CD2 PHE A 21 4.490 -1.278 5.193 1.00 0.00 C ATOM 354 CE1 PHE A 21 4.435 -1.729 2.430 1.00 0.00 C ATOM 355 CE2 PHE A 21 5.584 -0.910 4.401 1.00 0.00 C ATOM 356 CZ PHE A 21 5.556 -1.135 3.020 1.00 0.00 C ATOM 0 H PHE A 21 1.350 -4.157 3.680 1.00 0.00 H new ATOM 0 HA PHE A 21 3.038 -4.136 6.130 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.256 -1.926 4.991 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.247 -1.812 6.432 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.475 -2.555 2.765 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.512 -1.104 6.259 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.414 -1.904 1.364 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.450 -0.452 4.856 1.00 0.00 H new ATOM 0 HZ PHE A 21 6.400 -0.850 2.409 1.00 0.00 H new ATOM 366 N ASP A 22 1.088 -4.563 7.631 1.00 0.00 N ATOM 367 CA ASP A 22 -0.028 -4.975 8.480 1.00 0.00 C ATOM 368 C ASP A 22 -0.486 -3.809 9.345 1.00 0.00 C ATOM 369 O ASP A 22 0.205 -3.411 10.282 1.00 0.00 O ATOM 370 CB ASP A 22 0.410 -6.135 9.376 1.00 0.00 C ATOM 371 CG ASP A 22 0.573 -7.402 8.543 1.00 0.00 C ATOM 372 OD1 ASP A 22 0.062 -7.428 7.436 1.00 0.00 O ATOM 373 OD2 ASP A 22 1.206 -8.328 9.026 1.00 0.00 O ATOM 0 H ASP A 22 1.996 -4.572 8.095 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.856 -5.295 7.847 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.351 -5.890 9.869 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.328 -6.298 10.161 1.00 0.00 H new ATOM 378 N VAL A 23 -1.656 -3.260 9.022 1.00 0.00 N ATOM 379 CA VAL A 23 -2.198 -2.130 9.775 1.00 0.00 C ATOM 380 C VAL A 23 -3.207 -2.612 10.810 1.00 0.00 C ATOM 381 O VAL A 23 -4.392 -2.769 10.512 1.00 0.00 O ATOM 382 CB VAL A 23 -2.880 -1.152 8.821 1.00 0.00 C ATOM 383 CG1 VAL A 23 -3.174 0.151 9.559 1.00 0.00 C ATOM 384 CG2 VAL A 23 -1.953 -0.867 7.639 1.00 0.00 C ATOM 0 H VAL A 23 -2.243 -3.576 8.250 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.376 -1.630 10.288 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.812 -1.585 8.458 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.661 0.852 8.881 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.831 -0.050 10.405 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.241 0.584 9.919 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.438 -0.169 6.956 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.023 -0.431 8.003 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.737 -1.797 7.114 1.00 0.00 H new ATOM 394 N LEU A 24 -2.730 -2.844 12.026 1.00 0.00 N ATOM 395 CA LEU A 24 -3.596 -3.309 13.103 1.00 0.00 C ATOM 396 C LEU A 24 -4.510 -2.187 13.581 1.00 0.00 C ATOM 397 O LEU A 24 -5.666 -2.415 13.935 1.00 0.00 O ATOM 398 CB LEU A 24 -2.743 -3.832 14.265 1.00 0.00 C ATOM 399 CG LEU A 24 -2.263 -5.264 13.957 1.00 0.00 C ATOM 400 CD1 LEU A 24 -3.441 -6.269 13.994 1.00 0.00 C ATOM 401 CD2 LEU A 24 -1.600 -5.281 12.568 1.00 0.00 C ATOM 0 H LEU A 24 -1.753 -2.719 12.291 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.220 -4.119 12.726 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.886 -3.177 14.422 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.324 -3.824 15.187 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.544 -5.566 14.718 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.072 -7.271 13.773 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.896 -6.260 14.985 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.186 -5.984 13.250 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.257 -6.290 12.341 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.323 -4.966 11.816 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.750 -4.599 12.562 1.00 0.00 H new ATOM 413 N GLY A 25 -3.976 -0.974 13.598 1.00 0.00 N ATOM 414 CA GLY A 25 -4.743 0.177 14.047 1.00 0.00 C ATOM 415 C GLY A 25 -5.765 0.593 13.003 1.00 0.00 C ATOM 416 O GLY A 25 -6.216 1.738 12.989 1.00 0.00 O ATOM 0 H GLY A 25 -3.021 -0.763 13.308 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.250 -0.062 14.982 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.070 1.009 14.253 1.00 0.00 H new ATOM 420 N ILE A 26 -6.130 -0.340 12.126 1.00 0.00 N ATOM 421 CA ILE A 26 -7.108 -0.051 11.078 1.00 0.00 C ATOM 422 C ILE A 26 -8.516 -0.350 11.583 1.00 0.00 C ATOM 423 O ILE A 26 -8.808 -1.469 12.002 1.00 0.00 O ATOM 424 CB ILE A 26 -6.790 -0.884 9.813 1.00 0.00 C ATOM 425 CG1 ILE A 26 -7.294 -0.153 8.552 1.00 0.00 C ATOM 426 CG2 ILE A 26 -7.426 -2.284 9.885 1.00 0.00 C ATOM 427 CD1 ILE A 26 -8.775 0.210 8.688 1.00 0.00 C ATOM 0 H ILE A 26 -5.768 -1.294 12.119 1.00 0.00 H new ATOM 0 HA ILE A 26 -7.053 1.006 10.817 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.708 -1.002 9.760 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.707 0.751 8.392 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.149 -0.787 7.677 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.182 -2.841 8.980 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.038 -2.815 10.754 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.508 -2.188 9.971 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.108 0.725 7.787 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -9.361 -0.699 8.824 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -8.912 0.863 9.550 1.00 0.00 H new ATOM 439 N CYS A 27 -9.392 0.649 11.534 1.00 0.00 N ATOM 440 CA CYS A 27 -10.774 0.471 11.969 1.00 0.00 C ATOM 441 C CYS A 27 -11.727 1.083 10.953 1.00 0.00 C ATOM 442 O CYS A 27 -11.336 1.936 10.156 1.00 0.00 O ATOM 443 CB CYS A 27 -10.980 1.117 13.333 1.00 0.00 C ATOM 444 SG CYS A 27 -10.506 2.857 13.245 1.00 0.00 S ATOM 0 H CYS A 27 -9.171 1.587 11.199 1.00 0.00 H new ATOM 0 HA CYS A 27 -10.982 -0.596 12.048 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -12.023 1.027 13.637 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.383 0.603 14.086 1.00 0.00 H new ATOM 0 HG CYS A 27 -10.682 3.414 14.406 1.00 0.00 H new ATOM 449 N CYS A 28 -12.979 0.645 10.993 1.00 0.00 N ATOM 450 CA CYS A 28 -13.991 1.157 10.076 1.00 0.00 C ATOM 451 C CYS A 28 -13.440 1.228 8.649 1.00 0.00 C ATOM 452 O CYS A 28 -12.340 0.746 8.371 1.00 0.00 O ATOM 453 CB CYS A 28 -14.448 2.556 10.535 1.00 0.00 C ATOM 454 SG CYS A 28 -14.147 2.735 12.313 1.00 0.00 S ATOM 0 H CYS A 28 -13.318 -0.060 11.647 1.00 0.00 H new ATOM 0 HA CYS A 28 -14.844 0.478 10.082 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -13.908 3.326 9.984 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -15.507 2.694 10.319 1.00 0.00 H new ATOM 0 HG CYS A 28 -12.867 2.786 12.533 1.00 0.00 H new ATOM 459 N THR A 29 -14.212 1.840 7.751 1.00 0.00 N ATOM 460 CA THR A 29 -13.805 1.989 6.352 1.00 0.00 C ATOM 461 C THR A 29 -13.759 3.465 5.967 1.00 0.00 C ATOM 462 O THR A 29 -13.359 3.815 4.856 1.00 0.00 O ATOM 463 CB THR A 29 -14.789 1.252 5.441 1.00 0.00 C ATOM 464 OG1 THR A 29 -16.067 1.861 5.531 1.00 0.00 O ATOM 465 CG2 THR A 29 -14.885 -0.207 5.878 1.00 0.00 C ATOM 0 H THR A 29 -15.124 2.242 7.967 1.00 0.00 H new ATOM 0 HA THR A 29 -12.810 1.560 6.232 1.00 0.00 H new ATOM 0 HB THR A 29 -14.439 1.301 4.410 1.00 0.00 H new ATOM 0 HG1 THR A 29 -16.696 1.389 4.946 1.00 0.00 H new ATOM 0 HG21 THR A 29 -15.585 -0.735 5.231 1.00 0.00 H new ATOM 0 HG22 THR A 29 -13.902 -0.674 5.807 1.00 0.00 H new ATOM 0 HG23 THR A 29 -15.236 -0.256 6.909 1.00 0.00 H new ATOM 473 N SER A 30 -14.173 4.329 6.891 1.00 0.00 N ATOM 474 CA SER A 30 -14.172 5.766 6.634 1.00 0.00 C ATOM 475 C SER A 30 -12.749 6.316 6.662 1.00 0.00 C ATOM 476 O SER A 30 -12.497 7.431 6.203 1.00 0.00 O ATOM 477 CB SER A 30 -15.018 6.489 7.680 1.00 0.00 C ATOM 478 OG SER A 30 -16.369 6.064 7.566 1.00 0.00 O ATOM 0 H SER A 30 -14.510 4.062 7.816 1.00 0.00 H new ATOM 0 HA SER A 30 -14.597 5.935 5.645 1.00 0.00 H new ATOM 0 HB2 SER A 30 -14.641 6.276 8.680 1.00 0.00 H new ATOM 0 HB3 SER A 30 -14.951 7.567 7.537 1.00 0.00 H new ATOM 0 HG SER A 30 -16.915 6.525 8.237 1.00 0.00 H new ATOM 484 N GLU A 31 -11.823 5.527 7.210 1.00 0.00 N ATOM 485 CA GLU A 31 -10.419 5.936 7.300 1.00 0.00 C ATOM 486 C GLU A 31 -9.682 5.600 6.008 1.00 0.00 C ATOM 487 O GLU A 31 -8.519 5.961 5.833 1.00 0.00 O ATOM 488 CB GLU A 31 -9.741 5.240 8.488 1.00 0.00 C ATOM 489 CG GLU A 31 -10.094 5.964 9.792 1.00 0.00 C ATOM 490 CD GLU A 31 -11.585 5.833 10.075 1.00 0.00 C ATOM 491 OE1 GLU A 31 -12.357 6.488 9.394 1.00 0.00 O ATOM 492 OE2 GLU A 31 -11.934 5.079 10.967 1.00 0.00 O ATOM 0 H GLU A 31 -12.018 4.604 7.597 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.381 7.015 7.452 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -10.062 4.200 8.542 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.660 5.233 8.347 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.521 5.543 10.618 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.821 7.017 9.718 1.00 0.00 H new ATOM 499 N VAL A 32 -10.373 4.929 5.096 1.00 0.00 N ATOM 500 CA VAL A 32 -9.782 4.585 3.813 1.00 0.00 C ATOM 501 C VAL A 32 -9.121 5.825 3.195 1.00 0.00 C ATOM 502 O VAL A 32 -7.934 5.800 2.873 1.00 0.00 O ATOM 503 CB VAL A 32 -10.865 4.022 2.861 1.00 0.00 C ATOM 504 CG1 VAL A 32 -10.479 4.254 1.388 1.00 0.00 C ATOM 505 CG2 VAL A 32 -11.035 2.518 3.101 1.00 0.00 C ATOM 0 H VAL A 32 -11.335 4.615 5.220 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.022 3.819 3.965 1.00 0.00 H new ATOM 0 HB VAL A 32 -11.800 4.543 3.067 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -11.256 3.849 0.740 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -10.373 5.323 1.204 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -9.534 3.754 1.176 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -11.798 2.126 2.429 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -10.089 2.010 2.912 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -11.338 2.346 4.134 1.00 0.00 H new ATOM 515 N PRO A 33 -9.866 6.898 3.005 1.00 0.00 N ATOM 516 CA PRO A 33 -9.324 8.150 2.391 1.00 0.00 C ATOM 517 C PRO A 33 -8.086 8.658 3.121 1.00 0.00 C ATOM 518 O PRO A 33 -7.116 9.093 2.497 1.00 0.00 O ATOM 519 CB PRO A 33 -10.503 9.152 2.499 1.00 0.00 C ATOM 520 CG PRO A 33 -11.427 8.565 3.513 1.00 0.00 C ATOM 521 CD PRO A 33 -11.291 7.061 3.347 1.00 0.00 C ATOM 0 HA PRO A 33 -8.992 7.997 1.364 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.155 10.137 2.808 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -11.002 9.277 1.538 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.155 8.877 4.522 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.454 8.889 3.345 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.551 6.528 4.261 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.942 6.680 2.560 1.00 0.00 H new ATOM 529 N ILE A 34 -8.127 8.601 4.442 1.00 0.00 N ATOM 530 CA ILE A 34 -7.007 9.058 5.249 1.00 0.00 C ATOM 531 C ILE A 34 -5.778 8.192 4.992 1.00 0.00 C ATOM 532 O ILE A 34 -4.665 8.700 4.862 1.00 0.00 O ATOM 533 CB ILE A 34 -7.375 9.016 6.736 1.00 0.00 C ATOM 534 CG1 ILE A 34 -8.462 10.061 7.020 1.00 0.00 C ATOM 535 CG2 ILE A 34 -6.135 9.331 7.580 1.00 0.00 C ATOM 536 CD1 ILE A 34 -9.021 9.858 8.431 1.00 0.00 C ATOM 0 H ILE A 34 -8.919 8.245 4.976 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.776 10.086 4.970 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.745 8.023 6.991 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -8.048 11.065 6.924 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -9.263 9.975 6.286 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.397 9.301 8.638 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.360 8.592 7.377 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.765 10.324 7.326 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.792 10.603 8.627 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.451 8.860 8.512 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.218 9.967 9.160 1.00 0.00 H new ATOM 548 N ILE A 35 -5.989 6.882 4.933 1.00 0.00 N ATOM 549 CA ILE A 35 -4.888 5.956 4.704 1.00 0.00 C ATOM 550 C ILE A 35 -4.264 6.207 3.337 1.00 0.00 C ATOM 551 O ILE A 35 -3.042 6.236 3.204 1.00 0.00 O ATOM 552 CB ILE A 35 -5.406 4.514 4.775 1.00 0.00 C ATOM 553 CG1 ILE A 35 -5.847 4.201 6.208 1.00 0.00 C ATOM 554 CG2 ILE A 35 -4.289 3.546 4.370 1.00 0.00 C ATOM 555 CD1 ILE A 35 -6.671 2.911 6.215 1.00 0.00 C ATOM 0 H ILE A 35 -6.903 6.441 5.039 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.131 6.111 5.472 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.251 4.401 4.096 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.975 4.092 6.853 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.438 5.025 6.607 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.659 2.522 4.421 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.969 3.766 3.352 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.444 3.661 5.049 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.986 2.686 7.234 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.550 3.037 5.583 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.064 2.090 5.833 1.00 0.00 H new ATOM 567 N GLU A 36 -5.105 6.389 2.329 1.00 0.00 N ATOM 568 CA GLU A 36 -4.618 6.635 0.977 1.00 0.00 C ATOM 569 C GLU A 36 -3.895 7.975 0.904 1.00 0.00 C ATOM 570 O GLU A 36 -2.947 8.140 0.134 1.00 0.00 O ATOM 571 CB GLU A 36 -5.786 6.626 -0.008 1.00 0.00 C ATOM 572 CG GLU A 36 -6.383 5.219 -0.078 1.00 0.00 C ATOM 573 CD GLU A 36 -7.566 5.203 -1.038 1.00 0.00 C ATOM 574 OE1 GLU A 36 -7.835 6.234 -1.634 1.00 0.00 O ATOM 575 OE2 GLU A 36 -8.186 4.159 -1.168 1.00 0.00 O ATOM 0 H GLU A 36 -6.121 6.371 2.419 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.917 5.843 0.713 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.547 7.340 0.307 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.445 6.938 -0.995 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.625 4.509 -0.410 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.705 4.901 0.914 1.00 0.00 H new ATOM 582 N ASN A 37 -4.350 8.928 1.708 1.00 0.00 N ATOM 583 CA ASN A 37 -3.745 10.255 1.730 1.00 0.00 C ATOM 584 C ASN A 37 -2.290 10.172 2.177 1.00 0.00 C ATOM 585 O ASN A 37 -1.428 10.879 1.653 1.00 0.00 O ATOM 586 CB ASN A 37 -4.519 11.170 2.678 1.00 0.00 C ATOM 587 CG ASN A 37 -3.865 12.547 2.723 1.00 0.00 C ATOM 588 OD1 ASN A 37 -3.204 12.889 3.703 1.00 0.00 O ATOM 589 ND2 ASN A 37 -4.009 13.361 1.713 1.00 0.00 N ATOM 0 H ASN A 37 -5.133 8.808 2.351 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.782 10.665 0.721 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.553 11.260 2.346 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.542 10.736 3.678 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -3.573 14.283 1.735 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -4.557 13.075 0.902 1.00 0.00 H new ATOM 596 N ILE A 38 -2.020 9.310 3.152 1.00 0.00 N ATOM 597 CA ILE A 38 -0.662 9.156 3.664 1.00 0.00 C ATOM 598 C ILE A 38 0.265 8.649 2.562 1.00 0.00 C ATOM 599 O ILE A 38 1.371 9.159 2.385 1.00 0.00 O ATOM 600 CB ILE A 38 -0.661 8.165 4.836 1.00 0.00 C ATOM 601 CG1 ILE A 38 -1.402 8.781 6.027 1.00 0.00 C ATOM 602 CG2 ILE A 38 0.781 7.853 5.245 1.00 0.00 C ATOM 603 CD1 ILE A 38 -1.643 7.706 7.088 1.00 0.00 C ATOM 0 H ILE A 38 -2.715 8.713 3.600 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.303 10.126 4.008 1.00 0.00 H new ATOM 0 HB ILE A 38 -1.160 7.245 4.530 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.818 9.599 6.449 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.352 9.203 5.699 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.779 7.149 6.077 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.312 7.414 4.400 1.00 0.00 H new ATOM 0 HG23 ILE A 38 1.280 8.773 5.549 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.170 8.143 7.936 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.244 6.903 6.662 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.687 7.305 7.423 1.00 0.00 H new ATOM 615 N LEU A 39 -0.192 7.650 1.819 1.00 0.00 N ATOM 616 CA LEU A 39 0.606 7.095 0.732 1.00 0.00 C ATOM 617 C LEU A 39 0.817 8.137 -0.360 1.00 0.00 C ATOM 618 O LEU A 39 1.892 8.222 -0.955 1.00 0.00 O ATOM 619 CB LEU A 39 -0.081 5.848 0.157 1.00 0.00 C ATOM 620 CG LEU A 39 0.291 4.617 0.989 1.00 0.00 C ATOM 621 CD1 LEU A 39 -0.064 4.854 2.454 1.00 0.00 C ATOM 622 CD2 LEU A 39 -0.483 3.409 0.472 1.00 0.00 C ATOM 0 H LEU A 39 -1.103 7.210 1.947 1.00 0.00 H new ATOM 0 HA LEU A 39 1.581 6.808 1.126 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.162 5.985 0.158 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.221 5.701 -0.880 1.00 0.00 H new ATOM 0 HG LEU A 39 1.362 4.435 0.904 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.203 3.975 3.040 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.485 5.719 2.826 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.135 5.038 2.544 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.222 2.530 1.061 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.553 3.598 0.558 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.228 3.234 -0.573 1.00 0.00 H new ATOM 634 N LYS A 40 -0.218 8.918 -0.626 1.00 0.00 N ATOM 635 CA LYS A 40 -0.138 9.940 -1.657 1.00 0.00 C ATOM 636 C LYS A 40 0.982 10.926 -1.340 1.00 0.00 C ATOM 637 O LYS A 40 1.700 11.369 -2.236 1.00 0.00 O ATOM 638 CB LYS A 40 -1.466 10.691 -1.746 1.00 0.00 C ATOM 639 CG LYS A 40 -1.430 11.665 -2.930 1.00 0.00 C ATOM 640 CD LYS A 40 -2.724 12.489 -2.964 1.00 0.00 C ATOM 641 CE LYS A 40 -3.902 11.628 -3.436 1.00 0.00 C ATOM 642 NZ LYS A 40 -5.035 12.516 -3.820 1.00 0.00 N ATOM 0 H LYS A 40 -1.117 8.865 -0.146 1.00 0.00 H new ATOM 0 HA LYS A 40 0.073 9.457 -2.611 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.287 9.985 -1.869 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.650 11.236 -0.820 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.569 12.327 -2.842 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.314 11.114 -3.863 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.933 12.888 -1.971 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.600 13.342 -3.631 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.602 11.014 -4.285 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.211 10.947 -2.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.837 11.937 -4.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.325 13.084 -2.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.735 13.148 -4.589 1.00 0.00 H new ATOM 656 N SER A 41 1.121 11.269 -0.064 1.00 0.00 N ATOM 657 CA SER A 41 2.154 12.209 0.351 1.00 0.00 C ATOM 658 C SER A 41 3.538 11.664 0.015 1.00 0.00 C ATOM 659 O SER A 41 4.457 12.423 -0.296 1.00 0.00 O ATOM 660 CB SER A 41 2.055 12.465 1.854 1.00 0.00 C ATOM 661 OG SER A 41 2.372 11.273 2.555 1.00 0.00 O ATOM 0 H SER A 41 0.537 10.914 0.694 1.00 0.00 H new ATOM 0 HA SER A 41 2.004 13.146 -0.186 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.738 13.264 2.144 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.049 12.796 2.113 1.00 0.00 H new ATOM 0 HG SER A 41 1.964 10.507 2.099 1.00 0.00 H new ATOM 667 N LEU A 42 3.679 10.344 0.082 1.00 0.00 N ATOM 668 CA LEU A 42 4.956 9.708 -0.216 1.00 0.00 C ATOM 669 C LEU A 42 5.222 9.727 -1.715 1.00 0.00 C ATOM 670 O LEU A 42 4.297 9.627 -2.523 1.00 0.00 O ATOM 671 CB LEU A 42 4.943 8.262 0.282 1.00 0.00 C ATOM 672 CG LEU A 42 4.620 8.235 1.780 1.00 0.00 C ATOM 673 CD1 LEU A 42 4.548 6.781 2.254 1.00 0.00 C ATOM 674 CD2 LEU A 42 5.710 8.987 2.571 1.00 0.00 C ATOM 0 H LEU A 42 2.931 9.699 0.338 1.00 0.00 H new ATOM 0 HA LEU A 42 5.747 10.261 0.290 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.202 7.684 -0.270 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.911 7.796 0.100 1.00 0.00 H new ATOM 0 HG LEU A 42 3.661 8.725 1.951 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.318 6.757 3.319 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.768 6.257 1.702 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.507 6.293 2.078 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.471 8.962 3.634 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.675 8.509 2.405 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.755 10.023 2.234 1.00 0.00 H new ATOM 686 N ASP A 43 6.495 9.857 -2.083 1.00 0.00 N ATOM 687 CA ASP A 43 6.888 9.888 -3.491 1.00 0.00 C ATOM 688 C ASP A 43 7.478 8.544 -3.904 1.00 0.00 C ATOM 689 O ASP A 43 8.164 7.888 -3.120 1.00 0.00 O ATOM 690 CB ASP A 43 7.922 10.990 -3.720 1.00 0.00 C ATOM 691 CG ASP A 43 8.170 11.167 -5.215 1.00 0.00 C ATOM 692 OD1 ASP A 43 7.660 10.363 -5.979 1.00 0.00 O ATOM 693 OD2 ASP A 43 8.865 12.103 -5.575 1.00 0.00 O ATOM 0 H ASP A 43 7.271 9.942 -1.427 1.00 0.00 H new ATOM 0 HA ASP A 43 6.003 10.090 -4.095 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.570 11.927 -3.288 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.854 10.736 -3.215 1.00 0.00 H new ATOM 698 N GLY A 44 7.205 8.142 -5.144 1.00 0.00 N ATOM 699 CA GLY A 44 7.706 6.873 -5.673 1.00 0.00 C ATOM 700 C GLY A 44 6.600 5.821 -5.691 1.00 0.00 C ATOM 701 O GLY A 44 6.692 4.825 -6.409 1.00 0.00 O ATOM 0 H GLY A 44 6.639 8.677 -5.803 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.091 7.021 -6.682 1.00 0.00 H new ATOM 0 HA3 GLY A 44 8.538 6.522 -5.063 1.00 0.00 H new ATOM 705 N VAL A 45 5.552 6.049 -4.902 1.00 0.00 N ATOM 706 CA VAL A 45 4.437 5.111 -4.848 1.00 0.00 C ATOM 707 C VAL A 45 3.692 5.088 -6.179 1.00 0.00 C ATOM 708 O VAL A 45 3.380 6.135 -6.746 1.00 0.00 O ATOM 709 CB VAL A 45 3.470 5.510 -3.734 1.00 0.00 C ATOM 710 CG1 VAL A 45 4.238 5.653 -2.419 1.00 0.00 C ATOM 711 CG2 VAL A 45 2.814 6.846 -4.088 1.00 0.00 C ATOM 0 H VAL A 45 5.453 6.865 -4.299 1.00 0.00 H new ATOM 0 HA VAL A 45 4.836 4.117 -4.646 1.00 0.00 H new ATOM 0 HB VAL A 45 2.703 4.743 -3.625 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.549 5.938 -1.624 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.709 4.703 -2.168 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.004 6.421 -2.527 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.123 7.134 -3.295 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.582 7.612 -4.195 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.268 6.746 -5.026 1.00 0.00 H new ATOM 721 N LYS A 46 3.410 3.885 -6.673 1.00 0.00 N ATOM 722 CA LYS A 46 2.700 3.729 -7.942 1.00 0.00 C ATOM 723 C LYS A 46 1.210 3.519 -7.710 1.00 0.00 C ATOM 724 O LYS A 46 0.379 4.244 -8.256 1.00 0.00 O ATOM 725 CB LYS A 46 3.275 2.528 -8.702 1.00 0.00 C ATOM 726 CG LYS A 46 4.653 2.892 -9.285 1.00 0.00 C ATOM 727 CD LYS A 46 4.493 3.569 -10.663 1.00 0.00 C ATOM 728 CE LYS A 46 4.439 2.506 -11.762 1.00 0.00 C ATOM 729 NZ LYS A 46 3.998 3.133 -13.037 1.00 0.00 N ATOM 0 H LYS A 46 3.660 3.007 -6.217 1.00 0.00 H new ATOM 0 HA LYS A 46 2.832 4.639 -8.528 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.367 1.673 -8.033 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.597 2.234 -9.503 1.00 0.00 H new ATOM 0 HG2 LYS A 46 5.178 3.561 -8.603 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.262 1.994 -9.383 1.00 0.00 H new ATOM 0 HD2 LYS A 46 3.583 4.169 -10.680 1.00 0.00 H new ATOM 0 HD3 LYS A 46 5.326 4.249 -10.843 1.00 0.00 H new ATOM 0 HE2 LYS A 46 5.420 2.049 -11.889 1.00 0.00 H new ATOM 0 HE3 LYS A 46 3.751 1.709 -11.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 3.961 2.411 -13.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 3.053 3.549 -12.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 4.671 3.878 -13.308 1.00 0.00 H new ATOM 743 N GLU A 47 0.879 2.520 -6.900 1.00 0.00 N ATOM 744 CA GLU A 47 -0.516 2.219 -6.607 1.00 0.00 C ATOM 745 C GLU A 47 -0.636 1.492 -5.273 1.00 0.00 C ATOM 746 O GLU A 47 0.329 0.910 -4.777 1.00 0.00 O ATOM 747 CB GLU A 47 -1.107 1.355 -7.729 1.00 0.00 C ATOM 748 CG GLU A 47 -0.055 0.351 -8.204 1.00 0.00 C ATOM 749 CD GLU A 47 -0.674 -0.611 -9.213 1.00 0.00 C ATOM 750 OE1 GLU A 47 -1.753 -1.112 -8.939 1.00 0.00 O ATOM 751 OE2 GLU A 47 -0.059 -0.835 -10.242 1.00 0.00 O ATOM 0 H GLU A 47 1.552 1.909 -6.438 1.00 0.00 H new ATOM 0 HA GLU A 47 -1.070 3.155 -6.543 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.992 0.829 -7.370 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.425 1.985 -8.559 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.784 0.878 -8.658 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.340 -0.205 -7.354 1.00 0.00 H new ATOM 758 N TYR A 48 -1.832 1.533 -4.698 1.00 0.00 N ATOM 759 CA TYR A 48 -2.086 0.879 -3.422 1.00 0.00 C ATOM 760 C TYR A 48 -3.577 0.621 -3.238 1.00 0.00 C ATOM 761 O TYR A 48 -4.412 1.232 -3.905 1.00 0.00 O ATOM 762 CB TYR A 48 -1.557 1.741 -2.275 1.00 0.00 C ATOM 763 CG TYR A 48 -1.951 3.182 -2.513 1.00 0.00 C ATOM 764 CD1 TYR A 48 -3.279 3.587 -2.332 1.00 0.00 C ATOM 765 CD2 TYR A 48 -0.985 4.111 -2.921 1.00 0.00 C ATOM 766 CE1 TYR A 48 -3.641 4.921 -2.558 1.00 0.00 C ATOM 767 CE2 TYR A 48 -1.348 5.445 -3.147 1.00 0.00 C ATOM 768 CZ TYR A 48 -2.676 5.849 -2.965 1.00 0.00 C ATOM 769 OH TYR A 48 -3.033 7.163 -3.186 1.00 0.00 O ATOM 0 H TYR A 48 -2.640 2.012 -5.095 1.00 0.00 H new ATOM 0 HA TYR A 48 -1.566 -0.079 -3.416 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.963 1.393 -1.325 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -0.472 1.654 -2.209 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -4.024 2.871 -2.018 1.00 0.00 H new ATOM 0 HD2 TYR A 48 0.039 3.799 -3.061 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -4.665 5.234 -2.418 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.604 6.162 -3.462 1.00 0.00 H new ATOM 0 HH TYR A 48 -2.244 7.674 -3.462 1.00 0.00 H new ATOM 779 N SER A 49 -3.905 -0.286 -2.324 1.00 0.00 N ATOM 780 CA SER A 49 -5.298 -0.620 -2.048 1.00 0.00 C ATOM 781 C SER A 49 -5.470 -1.011 -0.585 1.00 0.00 C ATOM 782 O SER A 49 -4.620 -1.693 -0.011 1.00 0.00 O ATOM 783 CB SER A 49 -5.741 -1.780 -2.938 1.00 0.00 C ATOM 784 OG SER A 49 -7.137 -1.986 -2.775 1.00 0.00 O ATOM 0 H SER A 49 -3.227 -0.802 -1.763 1.00 0.00 H new ATOM 0 HA SER A 49 -5.912 0.256 -2.257 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.513 -1.562 -3.981 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.194 -2.686 -2.675 1.00 0.00 H new ATOM 0 HG SER A 49 -7.427 -2.728 -3.345 1.00 0.00 H new ATOM 790 N VAL A 50 -6.577 -0.578 0.016 1.00 0.00 N ATOM 791 CA VAL A 50 -6.856 -0.890 1.414 1.00 0.00 C ATOM 792 C VAL A 50 -7.872 -2.019 1.511 1.00 0.00 C ATOM 793 O VAL A 50 -9.011 -1.882 1.059 1.00 0.00 O ATOM 794 CB VAL A 50 -7.410 0.348 2.121 1.00 0.00 C ATOM 795 CG1 VAL A 50 -7.432 0.106 3.631 1.00 0.00 C ATOM 796 CG2 VAL A 50 -6.518 1.550 1.807 1.00 0.00 C ATOM 0 H VAL A 50 -7.292 -0.013 -0.442 1.00 0.00 H new ATOM 0 HA VAL A 50 -5.927 -1.202 1.892 1.00 0.00 H new ATOM 0 HB VAL A 50 -8.424 0.546 1.773 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.827 0.988 4.135 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -8.066 -0.753 3.853 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -6.419 -0.090 3.983 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -6.910 2.435 2.309 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -5.505 1.353 2.157 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -6.503 1.721 0.731 1.00 0.00 H new ATOM 806 N ILE A 51 -7.450 -3.138 2.104 1.00 0.00 N ATOM 807 CA ILE A 51 -8.325 -4.295 2.263 1.00 0.00 C ATOM 808 C ILE A 51 -8.590 -4.547 3.736 1.00 0.00 C ATOM 809 O ILE A 51 -7.853 -5.281 4.403 1.00 0.00 O ATOM 810 CB ILE A 51 -7.679 -5.539 1.644 1.00 0.00 C ATOM 811 CG1 ILE A 51 -7.298 -5.251 0.192 1.00 0.00 C ATOM 812 CG2 ILE A 51 -8.663 -6.713 1.673 1.00 0.00 C ATOM 813 CD1 ILE A 51 -6.458 -6.411 -0.346 1.00 0.00 C ATOM 0 H ILE A 51 -6.510 -3.265 2.480 1.00 0.00 H new ATOM 0 HA ILE A 51 -9.267 -4.089 1.754 1.00 0.00 H new ATOM 0 HB ILE A 51 -6.789 -5.795 2.220 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -8.195 -5.124 -0.414 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.736 -4.319 0.129 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.194 -7.592 1.231 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -8.940 -6.930 2.705 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -9.556 -6.453 1.104 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -6.183 -6.211 -1.382 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.555 -6.516 0.255 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -7.037 -7.333 -0.296 1.00 0.00 H new ATOM 825 N VAL A 52 -9.675 -3.953 4.218 1.00 0.00 N ATOM 826 CA VAL A 52 -10.105 -4.118 5.598 1.00 0.00 C ATOM 827 C VAL A 52 -10.724 -5.510 5.787 1.00 0.00 C ATOM 828 O VAL A 52 -10.594 -6.108 6.854 1.00 0.00 O ATOM 829 CB VAL A 52 -11.121 -2.988 6.008 1.00 0.00 C ATOM 830 CG1 VAL A 52 -11.199 -1.905 4.912 1.00 0.00 C ATOM 831 CG2 VAL A 52 -12.552 -3.543 6.283 1.00 0.00 C ATOM 0 H VAL A 52 -10.279 -3.346 3.664 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.236 -4.031 6.250 1.00 0.00 H new ATOM 0 HB VAL A 52 -10.745 -2.554 6.934 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -11.906 -1.132 5.214 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -10.214 -1.460 4.770 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.532 -2.357 3.977 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.213 -2.722 6.562 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -12.934 -4.027 5.384 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.511 -4.268 7.096 1.00 0.00 H new ATOM 841 N PRO A 53 -11.422 -6.023 4.786 1.00 0.00 N ATOM 842 CA PRO A 53 -12.105 -7.349 4.891 1.00 0.00 C ATOM 843 C PRO A 53 -11.142 -8.457 5.303 1.00 0.00 C ATOM 844 O PRO A 53 -11.509 -9.376 6.036 1.00 0.00 O ATOM 845 CB PRO A 53 -12.676 -7.588 3.478 1.00 0.00 C ATOM 846 CG PRO A 53 -12.790 -6.230 2.869 1.00 0.00 C ATOM 847 CD PRO A 53 -11.622 -5.434 3.442 1.00 0.00 C ATOM 0 HA PRO A 53 -12.877 -7.355 5.661 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -12.019 -8.229 2.891 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -13.646 -8.082 3.523 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -12.736 -6.281 1.782 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -13.744 -5.765 3.119 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -10.729 -5.532 2.825 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -11.853 -4.370 3.501 1.00 0.00 H new ATOM 855 N SER A 54 -9.908 -8.360 4.816 1.00 0.00 N ATOM 856 CA SER A 54 -8.877 -9.353 5.119 1.00 0.00 C ATOM 857 C SER A 54 -7.793 -8.753 6.007 1.00 0.00 C ATOM 858 O SER A 54 -6.817 -9.423 6.346 1.00 0.00 O ATOM 859 CB SER A 54 -8.251 -9.857 3.816 1.00 0.00 C ATOM 860 OG SER A 54 -9.243 -10.535 3.054 1.00 0.00 O ATOM 0 H SER A 54 -9.595 -7.603 4.208 1.00 0.00 H new ATOM 0 HA SER A 54 -9.341 -10.184 5.651 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.845 -9.021 3.246 1.00 0.00 H new ATOM 0 HB3 SER A 54 -7.420 -10.528 4.033 1.00 0.00 H new ATOM 0 HG SER A 54 -8.848 -10.859 2.217 1.00 0.00 H new ATOM 866 N ARG A 55 -7.971 -7.492 6.380 1.00 0.00 N ATOM 867 CA ARG A 55 -7.001 -6.813 7.234 1.00 0.00 C ATOM 868 C ARG A 55 -5.607 -6.885 6.625 1.00 0.00 C ATOM 869 O ARG A 55 -4.653 -7.307 7.280 1.00 0.00 O ATOM 870 CB ARG A 55 -6.980 -7.463 8.619 1.00 0.00 C ATOM 871 CG ARG A 55 -8.290 -7.163 9.347 1.00 0.00 C ATOM 872 CD ARG A 55 -8.293 -7.871 10.703 1.00 0.00 C ATOM 873 NE ARG A 55 -9.528 -7.572 11.421 1.00 0.00 N ATOM 874 CZ ARG A 55 -10.630 -8.294 11.234 1.00 0.00 C ATOM 875 NH1 ARG A 55 -10.623 -9.290 10.390 1.00 0.00 N ATOM 876 NH2 ARG A 55 -11.720 -8.003 11.891 1.00 0.00 N ATOM 0 H ARG A 55 -8.771 -6.921 6.108 1.00 0.00 H new ATOM 0 HA ARG A 55 -7.296 -5.768 7.323 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -6.844 -8.540 8.524 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.137 -7.085 9.197 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.403 -6.088 9.486 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.137 -7.498 8.748 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.197 -8.947 10.560 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.434 -7.550 11.292 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.547 -6.793 12.080 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.773 -9.515 9.874 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.468 -9.843 10.247 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.727 -7.222 12.547 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.565 -8.556 11.748 1.00 0.00 H new ATOM 890 N THR A 56 -5.494 -6.473 5.367 1.00 0.00 N ATOM 891 CA THR A 56 -4.211 -6.491 4.668 1.00 0.00 C ATOM 892 C THR A 56 -4.062 -5.246 3.803 1.00 0.00 C ATOM 893 O THR A 56 -5.036 -4.745 3.246 1.00 0.00 O ATOM 894 CB THR A 56 -4.113 -7.738 3.789 1.00 0.00 C ATOM 895 OG1 THR A 56 -4.324 -8.893 4.590 1.00 0.00 O ATOM 896 CG2 THR A 56 -2.726 -7.802 3.150 1.00 0.00 C ATOM 0 H THR A 56 -6.273 -6.123 4.810 1.00 0.00 H new ATOM 0 HA THR A 56 -3.412 -6.507 5.409 1.00 0.00 H new ATOM 0 HB THR A 56 -4.869 -7.696 3.005 1.00 0.00 H new ATOM 0 HG1 THR A 56 -4.264 -9.695 4.030 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.655 -8.691 2.523 1.00 0.00 H new ATOM 0 HG22 THR A 56 -2.565 -6.913 2.539 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.967 -7.847 3.931 1.00 0.00 H new ATOM 904 N VAL A 57 -2.834 -4.746 3.690 1.00 0.00 N ATOM 905 CA VAL A 57 -2.562 -3.559 2.883 1.00 0.00 C ATOM 906 C VAL A 57 -1.442 -3.855 1.899 1.00 0.00 C ATOM 907 O VAL A 57 -0.387 -4.363 2.279 1.00 0.00 O ATOM 908 CB VAL A 57 -2.158 -2.392 3.784 1.00 0.00 C ATOM 909 CG1 VAL A 57 -1.695 -1.210 2.927 1.00 0.00 C ATOM 910 CG2 VAL A 57 -3.354 -1.971 4.638 1.00 0.00 C ATOM 0 H VAL A 57 -2.013 -5.143 4.146 1.00 0.00 H new ATOM 0 HA VAL A 57 -3.465 -3.289 2.335 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.340 -2.704 4.433 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.408 -0.381 3.575 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.839 -1.512 2.323 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -2.508 -0.895 2.273 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -3.067 -1.139 5.281 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.174 -1.662 3.989 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.675 -2.811 5.254 1.00 0.00 H new ATOM 920 N ILE A 58 -1.678 -3.527 0.630 1.00 0.00 N ATOM 921 CA ILE A 58 -0.688 -3.753 -0.420 1.00 0.00 C ATOM 922 C ILE A 58 -0.356 -2.437 -1.118 1.00 0.00 C ATOM 923 O ILE A 58 -1.243 -1.637 -1.412 1.00 0.00 O ATOM 924 CB ILE A 58 -1.232 -4.775 -1.443 1.00 0.00 C ATOM 925 CG1 ILE A 58 -2.219 -4.087 -2.425 1.00 0.00 C ATOM 926 CG2 ILE A 58 -1.967 -5.903 -0.696 1.00 0.00 C ATOM 927 CD1 ILE A 58 -1.478 -3.427 -3.609 1.00 0.00 C ATOM 0 H ILE A 58 -2.547 -3.104 0.304 1.00 0.00 H new ATOM 0 HA ILE A 58 0.222 -4.151 0.029 1.00 0.00 H new ATOM 0 HB ILE A 58 -0.395 -5.184 -2.009 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.928 -4.823 -2.804 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.797 -3.333 -1.891 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -2.352 -6.625 -1.416 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -1.275 -6.401 -0.017 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -2.795 -5.482 -0.126 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -2.202 -2.956 -4.274 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -0.788 -2.673 -3.231 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -0.921 -4.186 -4.158 1.00 0.00 H new ATOM 939 N VAL A 59 0.926 -2.218 -1.381 1.00 0.00 N ATOM 940 CA VAL A 59 1.368 -1.000 -2.054 1.00 0.00 C ATOM 941 C VAL A 59 2.588 -1.290 -2.921 1.00 0.00 C ATOM 942 O VAL A 59 3.497 -2.008 -2.506 1.00 0.00 O ATOM 943 CB VAL A 59 1.707 0.077 -1.018 1.00 0.00 C ATOM 944 CG1 VAL A 59 2.675 -0.500 0.014 1.00 0.00 C ATOM 945 CG2 VAL A 59 2.357 1.280 -1.711 1.00 0.00 C ATOM 0 H VAL A 59 1.677 -2.865 -1.140 1.00 0.00 H new ATOM 0 HA VAL A 59 0.561 -0.639 -2.692 1.00 0.00 H new ATOM 0 HB VAL A 59 0.792 0.401 -0.522 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.918 0.264 0.752 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.211 -1.351 0.512 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.588 -0.825 -0.485 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.596 2.042 -0.969 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.272 0.961 -2.211 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.667 1.693 -2.446 1.00 0.00 H new ATOM 955 N VAL A 60 2.610 -0.715 -4.121 1.00 0.00 N ATOM 956 CA VAL A 60 3.732 -0.901 -5.040 1.00 0.00 C ATOM 957 C VAL A 60 4.505 0.403 -5.168 1.00 0.00 C ATOM 958 O VAL A 60 3.929 1.448 -5.471 1.00 0.00 O ATOM 959 CB VAL A 60 3.217 -1.333 -6.411 1.00 0.00 C ATOM 960 CG1 VAL A 60 4.399 -1.519 -7.360 1.00 0.00 C ATOM 961 CG2 VAL A 60 2.456 -2.654 -6.278 1.00 0.00 C ATOM 0 H VAL A 60 1.866 -0.117 -4.480 1.00 0.00 H new ATOM 0 HA VAL A 60 4.391 -1.676 -4.649 1.00 0.00 H new ATOM 0 HB VAL A 60 2.548 -0.568 -6.807 1.00 0.00 H new ATOM 0 HG11 VAL A 60 4.034 -1.827 -8.340 1.00 0.00 H new ATOM 0 HG12 VAL A 60 4.941 -0.578 -7.455 1.00 0.00 H new ATOM 0 HG13 VAL A 60 5.067 -2.284 -6.964 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.088 -2.962 -7.257 1.00 0.00 H new ATOM 0 HG22 VAL A 60 3.123 -3.420 -5.883 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.613 -2.522 -5.599 1.00 0.00 H new ATOM 971 N HIS A 61 5.811 0.338 -4.926 1.00 0.00 N ATOM 972 CA HIS A 61 6.659 1.522 -4.999 1.00 0.00 C ATOM 973 C HIS A 61 8.082 1.123 -5.370 1.00 0.00 C ATOM 974 O HIS A 61 8.460 -0.043 -5.254 1.00 0.00 O ATOM 975 CB HIS A 61 6.667 2.238 -3.645 1.00 0.00 C ATOM 976 CG HIS A 61 7.374 1.387 -2.624 1.00 0.00 C ATOM 977 ND1 HIS A 61 8.682 1.634 -2.239 1.00 0.00 N ATOM 978 CD2 HIS A 61 6.970 0.294 -1.900 1.00 0.00 C ATOM 979 CE1 HIS A 61 9.015 0.710 -1.319 1.00 0.00 C ATOM 980 NE2 HIS A 61 8.007 -0.131 -1.076 1.00 0.00 N ATOM 0 H HIS A 61 6.304 -0.520 -4.678 1.00 0.00 H new ATOM 0 HA HIS A 61 6.264 2.192 -5.762 1.00 0.00 H new ATOM 0 HB2 HIS A 61 7.166 3.203 -3.736 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.645 2.437 -3.322 1.00 0.00 H new ATOM 0 HD1 HIS A 61 9.283 2.380 -2.589 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.995 -0.167 -1.961 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.980 0.655 -0.836 1.00 0.00 H new ATOM 989 N ASP A 62 8.869 2.098 -5.806 1.00 0.00 N ATOM 990 CA ASP A 62 10.254 1.844 -6.185 1.00 0.00 C ATOM 991 C ASP A 62 11.162 1.942 -4.967 1.00 0.00 C ATOM 992 O ASP A 62 11.233 2.984 -4.315 1.00 0.00 O ATOM 993 CB ASP A 62 10.696 2.857 -7.237 1.00 0.00 C ATOM 994 CG ASP A 62 12.010 2.413 -7.874 1.00 0.00 C ATOM 995 OD1 ASP A 62 12.702 1.616 -7.262 1.00 0.00 O ATOM 996 OD2 ASP A 62 12.303 2.871 -8.966 1.00 0.00 O ATOM 0 H ASP A 62 8.574 3.069 -5.906 1.00 0.00 H new ATOM 0 HA ASP A 62 10.325 0.838 -6.598 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.927 2.956 -8.003 1.00 0.00 H new ATOM 0 HB3 ASP A 62 10.818 3.839 -6.779 1.00 0.00 H new ATOM 1001 N SER A 63 11.849 0.849 -4.662 1.00 0.00 N ATOM 1002 CA SER A 63 12.738 0.821 -3.510 1.00 0.00 C ATOM 1003 C SER A 63 13.789 1.924 -3.617 1.00 0.00 C ATOM 1004 O SER A 63 14.184 2.513 -2.611 1.00 0.00 O ATOM 1005 CB SER A 63 13.434 -0.536 -3.428 1.00 0.00 C ATOM 1006 OG SER A 63 14.303 -0.689 -4.542 1.00 0.00 O ATOM 0 H SER A 63 11.808 -0.022 -5.191 1.00 0.00 H new ATOM 0 HA SER A 63 12.145 0.985 -2.611 1.00 0.00 H new ATOM 0 HB2 SER A 63 13.999 -0.612 -2.499 1.00 0.00 H new ATOM 0 HB3 SER A 63 12.694 -1.336 -3.417 1.00 0.00 H new ATOM 0 HG SER A 63 15.223 -0.809 -4.225 1.00 0.00 H new ATOM 1012 N LEU A 64 14.245 2.198 -4.837 1.00 0.00 N ATOM 1013 CA LEU A 64 15.252 3.230 -5.045 1.00 0.00 C ATOM 1014 C LEU A 64 14.710 4.604 -4.646 1.00 0.00 C ATOM 1015 O LEU A 64 15.366 5.355 -3.923 1.00 0.00 O ATOM 1016 CB LEU A 64 15.657 3.244 -6.526 1.00 0.00 C ATOM 1017 CG LEU A 64 16.675 2.134 -6.798 1.00 0.00 C ATOM 1018 CD1 LEU A 64 16.064 0.782 -6.426 1.00 0.00 C ATOM 1019 CD2 LEU A 64 17.044 2.138 -8.284 1.00 0.00 C ATOM 0 H LEU A 64 13.936 1.725 -5.686 1.00 0.00 H new ATOM 0 HA LEU A 64 16.119 3.009 -4.423 1.00 0.00 H new ATOM 0 HB2 LEU A 64 14.777 3.104 -7.154 1.00 0.00 H new ATOM 0 HB3 LEU A 64 16.084 4.213 -6.786 1.00 0.00 H new ATOM 0 HG LEU A 64 17.571 2.304 -6.200 1.00 0.00 H new ATOM 0 HD11 LEU A 64 16.788 -0.010 -6.619 1.00 0.00 H new ATOM 0 HD12 LEU A 64 15.799 0.781 -5.369 1.00 0.00 H new ATOM 0 HD13 LEU A 64 15.170 0.610 -7.025 1.00 0.00 H new ATOM 0 HD21 LEU A 64 17.769 1.348 -8.481 1.00 0.00 H new ATOM 0 HD22 LEU A 64 16.149 1.966 -8.882 1.00 0.00 H new ATOM 0 HD23 LEU A 64 17.477 3.103 -8.549 1.00 0.00 H new ATOM 1031 N LEU A 65 13.510 4.925 -5.118 1.00 0.00 N ATOM 1032 CA LEU A 65 12.897 6.212 -4.801 1.00 0.00 C ATOM 1033 C LEU A 65 12.472 6.269 -3.342 1.00 0.00 C ATOM 1034 O LEU A 65 12.696 7.265 -2.654 1.00 0.00 O ATOM 1035 CB LEU A 65 11.682 6.446 -5.697 1.00 0.00 C ATOM 1036 CG LEU A 65 12.092 6.294 -7.169 1.00 0.00 C ATOM 1037 CD1 LEU A 65 10.853 6.429 -8.062 1.00 0.00 C ATOM 1038 CD2 LEU A 65 13.118 7.380 -7.541 1.00 0.00 C ATOM 0 H LEU A 65 12.947 4.320 -5.715 1.00 0.00 H new ATOM 0 HA LEU A 65 13.637 6.992 -4.977 1.00 0.00 H new ATOM 0 HB2 LEU A 65 10.894 5.733 -5.453 1.00 0.00 H new ATOM 0 HB3 LEU A 65 11.275 7.442 -5.523 1.00 0.00 H new ATOM 0 HG LEU A 65 12.542 5.312 -7.317 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.144 6.321 -9.107 1.00 0.00 H new ATOM 0 HD12 LEU A 65 10.132 5.653 -7.804 1.00 0.00 H new ATOM 0 HD13 LEU A 65 10.401 7.409 -7.911 1.00 0.00 H new ATOM 0 HD21 LEU A 65 13.405 7.267 -8.586 1.00 0.00 H new ATOM 0 HD22 LEU A 65 12.676 8.365 -7.391 1.00 0.00 H new ATOM 0 HD23 LEU A 65 14.001 7.278 -6.910 1.00 0.00 H new ATOM 1050 N ILE A 66 11.850 5.192 -2.876 1.00 0.00 N ATOM 1051 CA ILE A 66 11.384 5.125 -1.493 1.00 0.00 C ATOM 1052 C ILE A 66 11.400 3.694 -0.998 1.00 0.00 C ATOM 1053 O ILE A 66 10.976 2.781 -1.704 1.00 0.00 O ATOM 1054 CB ILE A 66 9.969 5.684 -1.396 1.00 0.00 C ATOM 1055 CG1 ILE A 66 9.524 5.671 0.069 1.00 0.00 C ATOM 1056 CG2 ILE A 66 9.009 4.828 -2.235 1.00 0.00 C ATOM 1057 CD1 ILE A 66 8.215 6.450 0.209 1.00 0.00 C ATOM 0 H ILE A 66 11.657 4.358 -3.430 1.00 0.00 H new ATOM 0 HA ILE A 66 12.053 5.720 -0.871 1.00 0.00 H new ATOM 0 HB ILE A 66 9.955 6.706 -1.776 1.00 0.00 H new ATOM 0 HG12 ILE A 66 9.388 4.645 0.410 1.00 0.00 H new ATOM 0 HG13 ILE A 66 10.294 6.116 0.699 1.00 0.00 H new ATOM 0 HG21 ILE A 66 8.000 5.234 -2.161 1.00 0.00 H new ATOM 0 HG22 ILE A 66 9.328 4.839 -3.277 1.00 0.00 H new ATOM 0 HG23 ILE A 66 9.016 3.803 -1.864 1.00 0.00 H new ATOM 0 HD11 ILE A 66 7.896 6.442 1.251 1.00 0.00 H new ATOM 0 HD12 ILE A 66 8.368 7.479 -0.116 1.00 0.00 H new ATOM 0 HD13 ILE A 66 7.447 5.985 -0.409 1.00 0.00 H new ATOM 1069 N SER A 67 11.896 3.500 0.220 1.00 0.00 N ATOM 1070 CA SER A 67 11.965 2.160 0.797 1.00 0.00 C ATOM 1071 C SER A 67 10.709 1.850 1.617 1.00 0.00 C ATOM 1072 O SER A 67 9.970 2.759 1.993 1.00 0.00 O ATOM 1073 CB SER A 67 13.211 2.026 1.689 1.00 0.00 C ATOM 1074 OG SER A 67 12.828 2.095 3.060 1.00 0.00 O ATOM 0 H SER A 67 12.252 4.243 0.821 1.00 0.00 H new ATOM 0 HA SER A 67 12.030 1.445 -0.023 1.00 0.00 H new ATOM 0 HB2 SER A 67 13.714 1.080 1.489 1.00 0.00 H new ATOM 0 HB3 SER A 67 13.922 2.820 1.459 1.00 0.00 H new ATOM 0 HG SER A 67 13.629 2.169 3.620 1.00 0.00 H new ATOM 1080 N PRO A 68 10.460 0.589 1.908 1.00 0.00 N ATOM 1081 CA PRO A 68 9.271 0.169 2.716 1.00 0.00 C ATOM 1082 C PRO A 68 9.241 0.847 4.090 1.00 0.00 C ATOM 1083 O PRO A 68 8.175 1.119 4.639 1.00 0.00 O ATOM 1084 CB PRO A 68 9.440 -1.357 2.863 1.00 0.00 C ATOM 1085 CG PRO A 68 10.348 -1.763 1.748 1.00 0.00 C ATOM 1086 CD PRO A 68 11.275 -0.575 1.505 1.00 0.00 C ATOM 0 HA PRO A 68 8.334 0.452 2.236 1.00 0.00 H new ATOM 0 HB2 PRO A 68 9.868 -1.614 3.832 1.00 0.00 H new ATOM 0 HB3 PRO A 68 8.479 -1.868 2.794 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.917 -2.654 2.013 1.00 0.00 H new ATOM 0 HG3 PRO A 68 9.779 -2.004 0.850 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.187 -0.650 2.097 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.578 -0.510 0.460 1.00 0.00 H new ATOM 1094 N PHE A 69 10.422 1.104 4.642 1.00 0.00 N ATOM 1095 CA PHE A 69 10.518 1.729 5.955 1.00 0.00 C ATOM 1096 C PHE A 69 9.817 3.081 5.960 1.00 0.00 C ATOM 1097 O PHE A 69 9.152 3.439 6.931 1.00 0.00 O ATOM 1098 CB PHE A 69 11.987 1.914 6.343 1.00 0.00 C ATOM 1099 CG PHE A 69 12.617 0.565 6.604 1.00 0.00 C ATOM 1100 CD1 PHE A 69 12.516 -0.022 7.871 1.00 0.00 C ATOM 1101 CD2 PHE A 69 13.304 -0.098 5.578 1.00 0.00 C ATOM 1102 CE1 PHE A 69 13.101 -1.271 8.112 1.00 0.00 C ATOM 1103 CE2 PHE A 69 13.888 -1.347 5.820 1.00 0.00 C ATOM 1104 CZ PHE A 69 13.787 -1.934 7.087 1.00 0.00 C ATOM 0 H PHE A 69 11.319 0.891 4.205 1.00 0.00 H new ATOM 0 HA PHE A 69 10.030 1.077 6.680 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.522 2.428 5.545 1.00 0.00 H new ATOM 0 HB3 PHE A 69 12.063 2.540 7.232 1.00 0.00 H new ATOM 0 HD1 PHE A 69 11.987 0.488 8.662 1.00 0.00 H new ATOM 0 HD2 PHE A 69 13.383 0.355 4.601 1.00 0.00 H new ATOM 0 HE1 PHE A 69 13.023 -1.724 9.090 1.00 0.00 H new ATOM 0 HE2 PHE A 69 14.417 -1.858 5.029 1.00 0.00 H new ATOM 0 HZ PHE A 69 14.238 -2.897 7.274 1.00 0.00 H new ATOM 1114 N GLN A 70 9.968 3.830 4.879 1.00 0.00 N ATOM 1115 CA GLN A 70 9.342 5.139 4.783 1.00 0.00 C ATOM 1116 C GLN A 70 7.824 5.008 4.843 1.00 0.00 C ATOM 1117 O GLN A 70 7.153 5.782 5.526 1.00 0.00 O ATOM 1118 CB GLN A 70 9.749 5.805 3.468 1.00 0.00 C ATOM 1119 CG GLN A 70 9.231 7.242 3.426 1.00 0.00 C ATOM 1120 CD GLN A 70 9.941 8.083 4.482 1.00 0.00 C ATOM 1121 OE1 GLN A 70 11.149 7.950 4.673 1.00 0.00 O ATOM 1122 NE2 GLN A 70 9.258 8.942 5.188 1.00 0.00 N ATOM 0 H GLN A 70 10.514 3.557 4.062 1.00 0.00 H new ATOM 0 HA GLN A 70 9.674 5.751 5.622 1.00 0.00 H new ATOM 0 HB2 GLN A 70 10.834 5.798 3.368 1.00 0.00 H new ATOM 0 HB3 GLN A 70 9.348 5.241 2.626 1.00 0.00 H new ATOM 0 HG2 GLN A 70 9.398 7.669 2.437 1.00 0.00 H new ATOM 0 HG3 GLN A 70 8.155 7.255 3.602 1.00 0.00 H new ATOM 0 HE21 GLN A 70 8.256 9.051 5.029 1.00 0.00 H new ATOM 0 HE22 GLN A 70 9.726 9.504 5.899 1.00 0.00 H new ATOM 1131 N ILE A 71 7.286 4.026 4.125 1.00 0.00 N ATOM 1132 CA ILE A 71 5.843 3.814 4.110 1.00 0.00 C ATOM 1133 C ILE A 71 5.348 3.435 5.500 1.00 0.00 C ATOM 1134 O ILE A 71 4.327 3.943 5.967 1.00 0.00 O ATOM 1135 CB ILE A 71 5.488 2.709 3.110 1.00 0.00 C ATOM 1136 CG1 ILE A 71 5.768 3.202 1.686 1.00 0.00 C ATOM 1137 CG2 ILE A 71 4.003 2.348 3.239 1.00 0.00 C ATOM 1138 CD1 ILE A 71 5.686 2.025 0.713 1.00 0.00 C ATOM 0 H ILE A 71 7.820 3.372 3.553 1.00 0.00 H new ATOM 0 HA ILE A 71 5.357 4.741 3.807 1.00 0.00 H new ATOM 0 HB ILE A 71 6.093 1.827 3.320 1.00 0.00 H new ATOM 0 HG12 ILE A 71 5.046 3.969 1.407 1.00 0.00 H new ATOM 0 HG13 ILE A 71 6.756 3.661 1.636 1.00 0.00 H new ATOM 0 HG21 ILE A 71 3.756 1.562 2.525 1.00 0.00 H new ATOM 0 HG22 ILE A 71 3.801 1.996 4.251 1.00 0.00 H new ATOM 0 HG23 ILE A 71 3.395 3.229 3.033 1.00 0.00 H new ATOM 0 HD11 ILE A 71 5.885 2.376 -0.300 1.00 0.00 H new ATOM 0 HD12 ILE A 71 6.425 1.273 0.989 1.00 0.00 H new ATOM 0 HD13 ILE A 71 4.689 1.586 0.756 1.00 0.00 H new ATOM 1150 N ALA A 72 6.071 2.538 6.158 1.00 0.00 N ATOM 1151 CA ALA A 72 5.689 2.097 7.494 1.00 0.00 C ATOM 1152 C ALA A 72 5.785 3.247 8.487 1.00 0.00 C ATOM 1153 O ALA A 72 4.931 3.402 9.361 1.00 0.00 O ATOM 1154 CB ALA A 72 6.600 0.954 7.942 1.00 0.00 C ATOM 0 H ALA A 72 6.919 2.104 5.792 1.00 0.00 H new ATOM 0 HA ALA A 72 4.656 1.749 7.462 1.00 0.00 H new ATOM 0 HB1 ALA A 72 6.310 0.628 8.941 1.00 0.00 H new ATOM 0 HB2 ALA A 72 6.506 0.120 7.247 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.634 1.298 7.958 1.00 0.00 H new ATOM 1160 N LYS A 73 6.829 4.052 8.345 1.00 0.00 N ATOM 1161 CA LYS A 73 7.032 5.189 9.234 1.00 0.00 C ATOM 1162 C LYS A 73 5.898 6.194 9.085 1.00 0.00 C ATOM 1163 O LYS A 73 5.435 6.771 10.068 1.00 0.00 O ATOM 1164 CB LYS A 73 8.369 5.866 8.913 1.00 0.00 C ATOM 1165 CG LYS A 73 9.541 4.965 9.349 1.00 0.00 C ATOM 1166 CD LYS A 73 9.881 5.209 10.824 1.00 0.00 C ATOM 1167 CE LYS A 73 11.023 4.285 11.243 1.00 0.00 C ATOM 1168 NZ LYS A 73 12.249 4.636 10.475 1.00 0.00 N ATOM 0 H LYS A 73 7.545 3.941 7.627 1.00 0.00 H new ATOM 0 HA LYS A 73 7.045 4.828 10.263 1.00 0.00 H new ATOM 0 HB2 LYS A 73 8.435 6.069 7.844 1.00 0.00 H new ATOM 0 HB3 LYS A 73 8.430 6.827 9.424 1.00 0.00 H new ATOM 0 HG2 LYS A 73 9.279 3.918 9.198 1.00 0.00 H new ATOM 0 HG3 LYS A 73 10.414 5.168 8.729 1.00 0.00 H new ATOM 0 HD2 LYS A 73 10.167 6.250 10.975 1.00 0.00 H new ATOM 0 HD3 LYS A 73 9.004 5.026 11.445 1.00 0.00 H new ATOM 0 HE2 LYS A 73 11.210 4.382 12.312 1.00 0.00 H new ATOM 0 HE3 LYS A 73 10.751 3.246 11.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 13.085 4.254 10.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 12.188 4.230 9.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 12.331 5.670 10.406 1.00 0.00 H new ATOM 1182 N ALA A 74 5.452 6.399 7.852 1.00 0.00 N ATOM 1183 CA ALA A 74 4.375 7.341 7.596 1.00 0.00 C ATOM 1184 C ALA A 74 3.113 6.918 8.345 1.00 0.00 C ATOM 1185 O ALA A 74 2.418 7.747 8.930 1.00 0.00 O ATOM 1186 CB ALA A 74 4.095 7.406 6.091 1.00 0.00 C ATOM 0 H ALA A 74 5.816 5.930 7.023 1.00 0.00 H new ATOM 0 HA ALA A 74 4.675 8.328 7.949 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.287 8.113 5.901 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.993 7.733 5.568 1.00 0.00 H new ATOM 0 HB3 ALA A 74 3.805 6.419 5.732 1.00 0.00 H new ATOM 1192 N LEU A 75 2.833 5.621 8.323 1.00 0.00 N ATOM 1193 CA LEU A 75 1.661 5.085 9.007 1.00 0.00 C ATOM 1194 C LEU A 75 1.800 5.244 10.517 1.00 0.00 C ATOM 1195 O LEU A 75 0.820 5.499 11.218 1.00 0.00 O ATOM 1196 CB LEU A 75 1.475 3.610 8.656 1.00 0.00 C ATOM 1197 CG LEU A 75 1.083 3.476 7.176 1.00 0.00 C ATOM 1198 CD1 LEU A 75 1.127 1.997 6.774 1.00 0.00 C ATOM 1199 CD2 LEU A 75 -0.332 4.049 6.926 1.00 0.00 C ATOM 0 H LEU A 75 3.399 4.922 7.841 1.00 0.00 H new ATOM 0 HA LEU A 75 0.786 5.644 8.677 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.397 3.061 8.849 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.703 3.170 9.288 1.00 0.00 H new ATOM 0 HG LEU A 75 1.790 4.044 6.572 1.00 0.00 H new ATOM 0 HD11 LEU A 75 0.850 1.897 5.725 1.00 0.00 H new ATOM 0 HD12 LEU A 75 2.135 1.610 6.921 1.00 0.00 H new ATOM 0 HD13 LEU A 75 0.428 1.432 7.390 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -0.587 3.943 5.871 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.057 3.505 7.531 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -0.351 5.104 7.199 1.00 0.00 H new ATOM 1211 N ASN A 76 3.020 5.078 11.008 1.00 0.00 N ATOM 1212 CA ASN A 76 3.281 5.192 12.437 1.00 0.00 C ATOM 1213 C ASN A 76 2.927 6.589 12.935 1.00 0.00 C ATOM 1214 O ASN A 76 2.417 6.750 14.043 1.00 0.00 O ATOM 1215 CB ASN A 76 4.756 4.907 12.719 1.00 0.00 C ATOM 1216 CG ASN A 76 5.074 3.444 12.431 1.00 0.00 C ATOM 1217 OD1 ASN A 76 6.242 3.058 12.393 1.00 0.00 O ATOM 1218 ND2 ASN A 76 4.101 2.601 12.211 1.00 0.00 N ATOM 0 H ASN A 76 3.841 4.865 10.442 1.00 0.00 H new ATOM 0 HA ASN A 76 2.662 4.464 12.962 1.00 0.00 H new ATOM 0 HB2 ASN A 76 5.383 5.551 12.102 1.00 0.00 H new ATOM 0 HB3 ASN A 76 4.986 5.139 13.759 1.00 0.00 H new ATOM 0 HD21 ASN A 76 4.309 1.623 12.008 1.00 0.00 H new ATOM 0 HD22 ASN A 76 3.133 2.920 12.242 1.00 0.00 H new ATOM 1225 N GLU A 77 3.202 7.596 12.113 1.00 0.00 N ATOM 1226 CA GLU A 77 2.908 8.973 12.490 1.00 0.00 C ATOM 1227 C GLU A 77 1.449 9.113 12.915 1.00 0.00 C ATOM 1228 O GLU A 77 1.146 9.752 13.922 1.00 0.00 O ATOM 1229 CB GLU A 77 3.181 9.906 11.309 1.00 0.00 C ATOM 1230 CG GLU A 77 4.683 9.952 11.028 1.00 0.00 C ATOM 1231 CD GLU A 77 4.960 10.805 9.796 1.00 0.00 C ATOM 1232 OE1 GLU A 77 4.006 11.289 9.208 1.00 0.00 O ATOM 1233 OE2 GLU A 77 6.121 10.961 9.454 1.00 0.00 O ATOM 0 H GLU A 77 3.624 7.487 11.191 1.00 0.00 H new ATOM 0 HA GLU A 77 3.550 9.244 13.328 1.00 0.00 H new ATOM 0 HB2 GLU A 77 2.646 9.557 10.426 1.00 0.00 H new ATOM 0 HB3 GLU A 77 2.811 10.907 11.531 1.00 0.00 H new ATOM 0 HG2 GLU A 77 5.210 10.362 11.890 1.00 0.00 H new ATOM 0 HG3 GLU A 77 5.063 8.942 10.873 1.00 0.00 H new ATOM 1240 N ALA A 78 0.552 8.511 12.143 1.00 0.00 N ATOM 1241 CA ALA A 78 -0.871 8.580 12.451 1.00 0.00 C ATOM 1242 C ALA A 78 -1.215 7.665 13.623 1.00 0.00 C ATOM 1243 O ALA A 78 -2.320 7.720 14.158 1.00 0.00 O ATOM 1244 CB ALA A 78 -1.694 8.185 11.225 1.00 0.00 C ATOM 0 H ALA A 78 0.782 7.974 11.307 1.00 0.00 H new ATOM 0 HA ALA A 78 -1.112 9.606 12.729 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -2.756 8.240 11.466 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -1.473 8.866 10.403 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -1.441 7.167 10.930 1.00 0.00 H new ATOM 1308 N ALA A 82 1.899 -0.058 12.070 1.00 0.00 N ATOM 1309 CA ALA A 82 2.197 -0.677 10.777 1.00 0.00 C ATOM 1310 C ALA A 82 3.452 -1.532 10.877 1.00 0.00 C ATOM 1311 O ALA A 82 4.425 -1.154 11.530 1.00 0.00 O ATOM 1312 CB ALA A 82 2.405 0.407 9.717 1.00 0.00 C ATOM 0 HA ALA A 82 1.356 -1.309 10.492 1.00 0.00 H new ATOM 0 HB1 ALA A 82 2.626 -0.060 8.757 1.00 0.00 H new ATOM 0 HB2 ALA A 82 1.500 1.007 9.628 1.00 0.00 H new ATOM 0 HB3 ALA A 82 3.237 1.047 10.010 1.00 0.00 H new ATOM 1318 N ASN A 83 3.424 -2.691 10.224 1.00 0.00 N ATOM 1319 CA ASN A 83 4.567 -3.607 10.243 1.00 0.00 C ATOM 1320 C ASN A 83 4.686 -4.334 8.908 1.00 0.00 C ATOM 1321 O ASN A 83 3.682 -4.710 8.307 1.00 0.00 O ATOM 1322 CB ASN A 83 4.398 -4.626 11.377 1.00 0.00 C ATOM 1323 CG ASN A 83 3.763 -3.950 12.586 1.00 0.00 C ATOM 1324 OD1 ASN A 83 4.469 -3.449 13.462 1.00 0.00 O ATOM 1325 ND2 ASN A 83 2.464 -3.903 12.679 1.00 0.00 N ATOM 0 H ASN A 83 2.628 -3.019 9.677 1.00 0.00 H new ATOM 0 HA ASN A 83 5.476 -3.030 10.410 1.00 0.00 H new ATOM 0 HB2 ASN A 83 3.775 -5.456 11.043 1.00 0.00 H new ATOM 0 HB3 ASN A 83 5.367 -5.045 11.650 1.00 0.00 H new ATOM 0 HD21 ASN A 83 2.026 -3.449 13.481 1.00 0.00 H new ATOM 0 HD22 ASN A 83 1.885 -4.320 11.950 1.00 0.00 H new ATOM 1332 N VAL A 84 5.916 -4.540 8.452 1.00 0.00 N ATOM 1333 CA VAL A 84 6.150 -5.235 7.187 1.00 0.00 C ATOM 1334 C VAL A 84 6.277 -6.732 7.423 1.00 0.00 C ATOM 1335 O VAL A 84 7.225 -7.187 8.065 1.00 0.00 O ATOM 1336 CB VAL A 84 7.431 -4.713 6.542 1.00 0.00 C ATOM 1337 CG1 VAL A 84 7.700 -5.482 5.248 1.00 0.00 C ATOM 1338 CG2 VAL A 84 7.266 -3.226 6.222 1.00 0.00 C ATOM 0 H VAL A 84 6.763 -4.239 8.934 1.00 0.00 H new ATOM 0 HA VAL A 84 5.305 -5.050 6.524 1.00 0.00 H new ATOM 0 HB VAL A 84 8.267 -4.851 7.228 1.00 0.00 H new ATOM 0 HG11 VAL A 84 8.615 -5.110 4.787 1.00 0.00 H new ATOM 0 HG12 VAL A 84 7.812 -6.543 5.472 1.00 0.00 H new ATOM 0 HG13 VAL A 84 6.865 -5.342 4.562 1.00 0.00 H new ATOM 0 HG21 VAL A 84 8.179 -2.850 5.761 1.00 0.00 H new ATOM 0 HG22 VAL A 84 6.431 -3.092 5.535 1.00 0.00 H new ATOM 0 HG23 VAL A 84 7.070 -2.675 7.142 1.00 0.00 H new