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 -60:sc= 0.327 USER MOD Set 1.2: A 28 CYS SG : rot -21:sc= 1.86 USER MOD Set 1.3: A 30 SER OG : rot -47:sc= -0.429 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -170:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 26:sc= 0.784! USER MOD Single : A 37 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot -67:sc= 0.661 USER MOD Single : A 46 LYS NZ :NH3+ -152:sc= -0.148 (180deg=-0.858) 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 63:sc= 0.197 USER MOD Single : A 61 HIS : no HD1:sc= -2.43! C(o=-2.4!,f=-5.1!) USER MOD Single : A 63 SER OG : rot 180:sc= -0.0553 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.161 K(o=-0.16,f=-0.77) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 ASN : amide:sc= -1.98 X(o=-2,f=-1.6) USER MOD Single : A 83 ASN :FLIP amide:sc= -2 F(o=-5.6!,f=-2) USER MOD ----------------------------------------------------------------- ATOM 275 N GLN A 17 9.063 -2.900 -6.168 1.00 0.00 N ATOM 276 CA GLN A 17 9.123 -3.866 -5.076 1.00 0.00 C ATOM 277 C GLN A 17 7.818 -3.854 -4.291 1.00 0.00 C ATOM 278 O GLN A 17 7.531 -2.909 -3.555 1.00 0.00 O ATOM 279 CB GLN A 17 10.284 -3.517 -4.143 1.00 0.00 C ATOM 280 CG GLN A 17 10.409 -4.595 -3.066 1.00 0.00 C ATOM 281 CD GLN A 17 11.615 -4.310 -2.180 1.00 0.00 C ATOM 282 OE1 GLN A 17 11.672 -3.273 -1.520 1.00 0.00 O ATOM 283 NE2 GLN A 17 12.589 -5.176 -2.127 1.00 0.00 N ATOM 0 HA GLN A 17 9.277 -4.861 -5.494 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.212 -3.444 -4.710 1.00 0.00 H new ATOM 0 HB3 GLN A 17 10.115 -2.544 -3.682 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.502 -4.624 -2.462 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.513 -5.575 -3.531 1.00 0.00 H new ATOM 0 HE21 GLN A 17 12.538 -6.035 -2.675 1.00 0.00 H new ATOM 0 HE22 GLN A 17 13.401 -4.995 -1.537 1.00 0.00 H new ATOM 292 N LYS A 18 7.033 -4.912 -4.453 1.00 0.00 N ATOM 293 CA LYS A 18 5.763 -5.022 -3.753 1.00 0.00 C ATOM 294 C LYS A 18 6.001 -5.485 -2.321 1.00 0.00 C ATOM 295 O LYS A 18 6.729 -6.450 -2.087 1.00 0.00 O ATOM 296 CB LYS A 18 4.870 -6.037 -4.470 1.00 0.00 C ATOM 297 CG LYS A 18 4.575 -5.539 -5.884 1.00 0.00 C ATOM 298 CD LYS A 18 3.717 -6.569 -6.622 1.00 0.00 C ATOM 299 CE LYS A 18 3.425 -6.065 -8.037 1.00 0.00 C ATOM 300 NZ LYS A 18 2.605 -7.076 -8.763 1.00 0.00 N ATOM 0 H LYS A 18 7.253 -5.701 -5.060 1.00 0.00 H new ATOM 0 HA LYS A 18 5.275 -4.047 -3.742 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.363 -7.008 -4.510 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.940 -6.174 -3.919 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.056 -4.581 -5.842 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.507 -5.373 -6.424 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.235 -7.527 -6.665 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.784 -6.735 -6.083 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.895 -5.114 -7.994 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.358 -5.886 -8.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.406 -6.735 -9.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.127 -7.974 -8.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.709 -7.225 -8.256 1.00 0.00 H new ATOM 314 N SER A 19 5.383 -4.797 -1.364 1.00 0.00 N ATOM 315 CA SER A 19 5.531 -5.147 0.047 1.00 0.00 C ATOM 316 C SER A 19 4.191 -5.029 0.762 1.00 0.00 C ATOM 317 O SER A 19 3.361 -4.193 0.406 1.00 0.00 O ATOM 318 CB SER A 19 6.547 -4.214 0.708 1.00 0.00 C ATOM 319 OG SER A 19 7.841 -4.481 0.182 1.00 0.00 O ATOM 0 H SER A 19 4.776 -3.996 -1.539 1.00 0.00 H new ATOM 0 HA SER A 19 5.883 -6.176 0.118 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.275 -3.174 0.526 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.543 -4.360 1.788 1.00 0.00 H new ATOM 0 HG SER A 19 8.514 -4.002 0.710 1.00 0.00 H new ATOM 325 N TYR A 20 3.988 -5.867 1.777 1.00 0.00 N ATOM 326 CA TYR A 20 2.744 -5.851 2.548 1.00 0.00 C ATOM 327 C TYR A 20 3.001 -5.297 3.944 1.00 0.00 C ATOM 328 O TYR A 20 3.898 -5.758 4.648 1.00 0.00 O ATOM 329 CB TYR A 20 2.189 -7.272 2.660 1.00 0.00 C ATOM 330 CG TYR A 20 1.802 -7.767 1.286 1.00 0.00 C ATOM 331 CD1 TYR A 20 0.628 -7.304 0.677 1.00 0.00 C ATOM 332 CD2 TYR A 20 2.618 -8.691 0.619 1.00 0.00 C ATOM 333 CE1 TYR A 20 0.270 -7.763 -0.595 1.00 0.00 C ATOM 334 CE2 TYR A 20 2.259 -9.149 -0.654 1.00 0.00 C ATOM 335 CZ TYR A 20 1.087 -8.685 -1.262 1.00 0.00 C ATOM 336 OH TYR A 20 0.734 -9.138 -2.516 1.00 0.00 O ATOM 0 H TYR A 20 4.666 -6.564 2.085 1.00 0.00 H new ATOM 0 HA TYR A 20 2.021 -5.215 2.038 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.936 -7.933 3.100 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.323 -7.285 3.321 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.001 -6.592 1.190 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.523 -9.049 1.087 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.636 -7.407 -1.063 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.887 -9.861 -1.168 1.00 0.00 H new ATOM 0 HH TYR A 20 1.409 -9.772 -2.837 1.00 0.00 H new ATOM 346 N PHE A 21 2.203 -4.308 4.338 1.00 0.00 N ATOM 347 CA PHE A 21 2.342 -3.687 5.656 1.00 0.00 C ATOM 348 C PHE A 21 1.129 -4.017 6.520 1.00 0.00 C ATOM 349 O PHE A 21 0.050 -3.456 6.332 1.00 0.00 O ATOM 350 CB PHE A 21 2.457 -2.170 5.500 1.00 0.00 C ATOM 351 CG PHE A 21 3.586 -1.849 4.545 1.00 0.00 C ATOM 352 CD1 PHE A 21 3.415 -2.062 3.173 1.00 0.00 C ATOM 353 CD2 PHE A 21 4.799 -1.343 5.030 1.00 0.00 C ATOM 354 CE1 PHE A 21 4.457 -1.769 2.284 1.00 0.00 C ATOM 355 CE2 PHE A 21 5.841 -1.050 4.140 1.00 0.00 C ATOM 356 CZ PHE A 21 5.668 -1.263 2.767 1.00 0.00 C ATOM 0 H PHE A 21 1.454 -3.919 3.766 1.00 0.00 H new ATOM 0 HA PHE A 21 3.240 -4.074 6.137 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.520 -1.760 5.124 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.642 -1.706 6.469 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.480 -2.452 2.799 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.931 -1.179 6.089 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.325 -1.934 1.225 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.777 -0.660 4.513 1.00 0.00 H new ATOM 0 HZ PHE A 21 6.470 -1.036 2.080 1.00 0.00 H new ATOM 366 N ASP A 22 1.318 -4.922 7.470 1.00 0.00 N ATOM 367 CA ASP A 22 0.235 -5.311 8.363 1.00 0.00 C ATOM 368 C ASP A 22 -0.065 -4.189 9.349 1.00 0.00 C ATOM 369 O ASP A 22 0.847 -3.555 9.879 1.00 0.00 O ATOM 370 CB ASP A 22 0.622 -6.578 9.129 1.00 0.00 C ATOM 371 CG ASP A 22 0.600 -7.786 8.198 1.00 0.00 C ATOM 372 OD1 ASP A 22 0.063 -7.660 7.109 1.00 0.00 O ATOM 373 OD2 ASP A 22 1.118 -8.819 8.588 1.00 0.00 O ATOM 0 H ASP A 22 2.204 -5.398 7.642 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.656 -5.507 7.767 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.616 -6.461 9.561 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.069 -6.736 9.957 1.00 0.00 H new ATOM 378 N VAL A 23 -1.354 -3.952 9.597 1.00 0.00 N ATOM 379 CA VAL A 23 -1.779 -2.906 10.530 1.00 0.00 C ATOM 380 C VAL A 23 -2.755 -3.473 11.556 1.00 0.00 C ATOM 381 O VAL A 23 -3.735 -4.128 11.201 1.00 0.00 O ATOM 382 CB VAL A 23 -2.448 -1.762 9.757 1.00 0.00 C ATOM 383 CG1 VAL A 23 -1.378 -0.916 9.067 1.00 0.00 C ATOM 384 CG2 VAL A 23 -3.387 -2.343 8.699 1.00 0.00 C ATOM 0 H VAL A 23 -2.121 -4.469 9.166 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.901 -2.526 11.053 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.015 -1.141 10.451 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.854 -0.104 8.518 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.703 -0.501 9.816 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.812 -1.539 8.374 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.863 -1.531 8.149 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.817 -2.964 8.008 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.152 -2.949 9.185 1.00 0.00 H new ATOM 394 N LEU A 24 -2.477 -3.215 12.831 1.00 0.00 N ATOM 395 CA LEU A 24 -3.335 -3.700 13.915 1.00 0.00 C ATOM 396 C LEU A 24 -4.100 -2.541 14.548 1.00 0.00 C ATOM 397 O LEU A 24 -5.109 -2.745 15.220 1.00 0.00 O ATOM 398 CB LEU A 24 -2.480 -4.388 14.978 1.00 0.00 C ATOM 399 CG LEU A 24 -1.630 -5.485 14.322 1.00 0.00 C ATOM 400 CD1 LEU A 24 -0.754 -6.150 15.389 1.00 0.00 C ATOM 401 CD2 LEU A 24 -2.539 -6.537 13.661 1.00 0.00 C ATOM 0 H LEU A 24 -1.669 -2.676 13.141 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.051 -4.411 13.503 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.835 -3.659 15.469 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.118 -4.820 15.749 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.997 -5.040 13.554 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.148 -6.930 14.928 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.101 -5.403 15.841 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.389 -6.590 16.158 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.925 -7.310 13.199 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.182 -6.988 14.416 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.154 -6.059 12.899 1.00 0.00 H new ATOM 413 N GLY A 25 -3.608 -1.322 14.326 1.00 0.00 N ATOM 414 CA GLY A 25 -4.247 -0.128 14.877 1.00 0.00 C ATOM 415 C GLY A 25 -5.199 0.496 13.863 1.00 0.00 C ATOM 416 O GLY A 25 -5.317 1.718 13.779 1.00 0.00 O ATOM 0 H GLY A 25 -2.773 -1.136 13.771 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.794 -0.389 15.783 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.486 0.598 15.162 1.00 0.00 H new ATOM 420 N ILE A 26 -5.881 -0.351 13.094 1.00 0.00 N ATOM 421 CA ILE A 26 -6.825 0.130 12.089 1.00 0.00 C ATOM 422 C ILE A 26 -8.196 0.363 12.717 1.00 0.00 C ATOM 423 O ILE A 26 -8.781 -0.544 13.309 1.00 0.00 O ATOM 424 CB ILE A 26 -6.947 -0.896 10.957 1.00 0.00 C ATOM 425 CG1 ILE A 26 -7.916 -0.365 9.898 1.00 0.00 C ATOM 426 CG2 ILE A 26 -7.465 -2.229 11.509 1.00 0.00 C ATOM 427 CD1 ILE A 26 -7.871 -1.269 8.665 1.00 0.00 C ATOM 0 H ILE A 26 -5.798 -1.366 13.147 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.455 1.073 11.686 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.966 -1.058 10.510 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.928 -0.331 10.301 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.648 0.655 9.624 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.548 -2.951 10.697 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.771 -2.606 12.260 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.445 -2.079 11.963 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.561 -0.891 7.911 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.860 -1.280 8.258 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -8.160 -2.282 8.946 1.00 0.00 H new ATOM 439 N CYS A 27 -8.701 1.590 12.594 1.00 0.00 N ATOM 440 CA CYS A 27 -10.004 1.942 13.158 1.00 0.00 C ATOM 441 C CYS A 27 -11.074 1.940 12.072 1.00 0.00 C ATOM 442 O CYS A 27 -10.907 2.562 11.022 1.00 0.00 O ATOM 443 CB CYS A 27 -9.938 3.331 13.801 1.00 0.00 C ATOM 444 SG CYS A 27 -11.616 3.921 14.154 1.00 0.00 S ATOM 0 H CYS A 27 -8.230 2.355 12.111 1.00 0.00 H new ATOM 0 HA CYS A 27 -10.263 1.201 13.914 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.356 3.289 14.721 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.430 4.027 13.134 1.00 0.00 H new ATOM 0 HG CYS A 27 -12.294 3.989 13.047 1.00 0.00 H new ATOM 449 N CYS A 28 -12.181 1.254 12.343 1.00 0.00 N ATOM 450 CA CYS A 28 -13.286 1.192 11.396 1.00 0.00 C ATOM 451 C CYS A 28 -12.765 1.059 9.964 1.00 0.00 C ATOM 452 O CYS A 28 -11.641 0.603 9.745 1.00 0.00 O ATOM 453 CB CYS A 28 -14.136 2.460 11.532 1.00 0.00 C ATOM 454 SG CYS A 28 -13.269 3.852 10.764 1.00 0.00 S ATOM 0 H CYS A 28 -12.335 0.736 13.208 1.00 0.00 H new ATOM 0 HA CYS A 28 -13.895 0.316 11.617 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -15.105 2.314 11.056 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -14.327 2.672 12.584 1.00 0.00 H new ATOM 0 HG CYS A 28 -12.000 3.582 10.684 1.00 0.00 H new ATOM 459 N THR A 29 -13.586 1.460 8.993 1.00 0.00 N ATOM 460 CA THR A 29 -13.209 1.387 7.580 1.00 0.00 C ATOM 461 C THR A 29 -13.294 2.772 6.940 1.00 0.00 C ATOM 462 O THR A 29 -12.990 2.940 5.759 1.00 0.00 O ATOM 463 CB THR A 29 -14.145 0.418 6.842 1.00 0.00 C ATOM 464 OG1 THR A 29 -14.288 0.834 5.492 1.00 0.00 O ATOM 465 CG2 THR A 29 -15.519 0.411 7.518 1.00 0.00 C ATOM 0 H THR A 29 -14.518 1.839 9.159 1.00 0.00 H new ATOM 0 HA THR A 29 -12.183 1.025 7.507 1.00 0.00 H new ATOM 0 HB THR A 29 -13.721 -0.586 6.874 1.00 0.00 H new ATOM 0 HG1 THR A 29 -13.500 1.350 5.224 1.00 0.00 H new ATOM 0 HG21 THR A 29 -16.180 -0.278 6.992 1.00 0.00 H new ATOM 0 HG22 THR A 29 -15.413 0.091 8.555 1.00 0.00 H new ATOM 0 HG23 THR A 29 -15.944 1.415 7.490 1.00 0.00 H new ATOM 473 N SER A 30 -13.708 3.761 7.726 1.00 0.00 N ATOM 474 CA SER A 30 -13.829 5.124 7.221 1.00 0.00 C ATOM 475 C SER A 30 -12.453 5.773 7.102 1.00 0.00 C ATOM 476 O SER A 30 -12.322 6.876 6.568 1.00 0.00 O ATOM 477 CB SER A 30 -14.710 5.961 8.150 1.00 0.00 C ATOM 478 OG SER A 30 -14.074 6.079 9.415 1.00 0.00 O ATOM 0 H SER A 30 -13.963 3.646 8.707 1.00 0.00 H new ATOM 0 HA SER A 30 -14.290 5.081 6.234 1.00 0.00 H new ATOM 0 HB2 SER A 30 -14.877 6.949 7.720 1.00 0.00 H new ATOM 0 HB3 SER A 30 -15.688 5.493 8.263 1.00 0.00 H new ATOM 0 HG SER A 30 -13.754 5.199 9.704 1.00 0.00 H new ATOM 484 N GLU A 31 -11.429 5.083 7.608 1.00 0.00 N ATOM 485 CA GLU A 31 -10.057 5.595 7.562 1.00 0.00 C ATOM 486 C GLU A 31 -9.391 5.206 6.243 1.00 0.00 C ATOM 487 O GLU A 31 -8.206 5.472 6.030 1.00 0.00 O ATOM 488 CB GLU A 31 -9.245 5.045 8.758 1.00 0.00 C ATOM 489 CG GLU A 31 -9.253 6.048 9.921 1.00 0.00 C ATOM 490 CD GLU A 31 -10.673 6.237 10.440 1.00 0.00 C ATOM 491 OE1 GLU A 31 -11.566 6.399 9.626 1.00 0.00 O ATOM 492 OE2 GLU A 31 -10.847 6.214 11.645 1.00 0.00 O ATOM 0 H GLU A 31 -11.523 4.170 8.054 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.085 6.683 7.628 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.668 4.095 9.086 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.219 4.847 8.448 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.609 5.690 10.724 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.848 7.004 9.589 1.00 0.00 H new ATOM 499 N VAL A 32 -10.162 4.601 5.352 1.00 0.00 N ATOM 500 CA VAL A 32 -9.639 4.219 4.049 1.00 0.00 C ATOM 501 C VAL A 32 -9.001 5.440 3.366 1.00 0.00 C ATOM 502 O VAL A 32 -7.826 5.396 2.997 1.00 0.00 O ATOM 503 CB VAL A 32 -10.773 3.635 3.173 1.00 0.00 C ATOM 504 CG1 VAL A 32 -10.459 3.820 1.677 1.00 0.00 C ATOM 505 CG2 VAL A 32 -10.943 2.141 3.468 1.00 0.00 C ATOM 0 H VAL A 32 -11.143 4.366 5.505 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.875 3.453 4.179 1.00 0.00 H new ATOM 0 HB VAL A 32 -11.694 4.167 3.410 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -11.270 3.402 1.081 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -10.356 4.882 1.456 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -9.528 3.307 1.434 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -11.743 1.736 2.848 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -10.013 1.618 3.247 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -11.195 2.004 4.520 1.00 0.00 H new ATOM 515 N PRO A 33 -9.743 6.516 3.179 1.00 0.00 N ATOM 516 CA PRO A 33 -9.212 7.744 2.504 1.00 0.00 C ATOM 517 C PRO A 33 -7.978 8.304 3.210 1.00 0.00 C ATOM 518 O PRO A 33 -7.090 8.871 2.575 1.00 0.00 O ATOM 519 CB PRO A 33 -10.398 8.737 2.563 1.00 0.00 C ATOM 520 CG PRO A 33 -11.285 8.219 3.646 1.00 0.00 C ATOM 521 CD PRO A 33 -11.154 6.704 3.575 1.00 0.00 C ATOM 0 HA PRO A 33 -8.877 7.542 1.487 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.055 9.748 2.784 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -10.924 8.780 1.609 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -10.978 8.596 4.621 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.318 8.533 3.494 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.371 6.234 4.534 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.840 6.272 2.846 1.00 0.00 H new ATOM 529 N ILE A 34 -7.937 8.140 4.522 1.00 0.00 N ATOM 530 CA ILE A 34 -6.817 8.633 5.311 1.00 0.00 C ATOM 531 C ILE A 34 -5.549 7.858 4.975 1.00 0.00 C ATOM 532 O ILE A 34 -4.473 8.438 4.837 1.00 0.00 O ATOM 533 CB ILE A 34 -7.128 8.511 6.805 1.00 0.00 C ATOM 534 CG1 ILE A 34 -8.480 9.177 7.114 1.00 0.00 C ATOM 535 CG2 ILE A 34 -6.023 9.190 7.617 1.00 0.00 C ATOM 536 CD1 ILE A 34 -8.508 10.625 6.607 1.00 0.00 C ATOM 0 H ILE A 34 -8.663 7.671 5.063 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.658 9.684 5.069 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.179 7.456 7.075 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -9.285 8.609 6.647 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.660 9.161 8.189 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.246 9.102 8.680 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.068 8.709 7.406 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.966 10.244 7.344 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.475 11.073 6.838 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.718 11.196 7.094 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.352 10.636 5.528 1.00 0.00 H new ATOM 548 N ILE A 35 -5.681 6.545 4.850 1.00 0.00 N ATOM 549 CA ILE A 35 -4.536 5.705 4.537 1.00 0.00 C ATOM 550 C ILE A 35 -3.970 6.069 3.168 1.00 0.00 C ATOM 551 O ILE A 35 -2.757 6.175 2.999 1.00 0.00 O ATOM 552 CB ILE A 35 -4.957 4.233 4.544 1.00 0.00 C ATOM 553 CG1 ILE A 35 -5.325 3.816 5.970 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.798 3.364 4.048 1.00 0.00 C ATOM 555 CD1 ILE A 35 -6.031 2.461 5.937 1.00 0.00 C ATOM 0 H ILE A 35 -6.562 6.043 4.960 1.00 0.00 H new ATOM 0 HA ILE A 35 -3.766 5.867 5.292 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.818 4.101 3.888 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.428 3.756 6.586 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.974 4.565 6.424 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.100 2.317 4.054 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.531 3.659 3.033 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.937 3.497 4.703 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.294 2.163 6.952 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.937 2.537 5.335 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.367 1.715 5.500 1.00 0.00 H new ATOM 567 N GLU A 36 -4.853 6.257 2.194 1.00 0.00 N ATOM 568 CA GLU A 36 -4.424 6.599 0.842 1.00 0.00 C ATOM 569 C GLU A 36 -3.763 7.974 0.820 1.00 0.00 C ATOM 570 O GLU A 36 -2.832 8.216 0.052 1.00 0.00 O ATOM 571 CB GLU A 36 -5.626 6.593 -0.101 1.00 0.00 C ATOM 572 CG GLU A 36 -6.219 5.184 -0.163 1.00 0.00 C ATOM 573 CD GLU A 36 -7.434 5.172 -1.085 1.00 0.00 C ATOM 574 OE1 GLU A 36 -7.769 6.223 -1.603 1.00 0.00 O ATOM 575 OE2 GLU A 36 -8.008 4.111 -1.260 1.00 0.00 O ATOM 0 H GLU A 36 -5.863 6.179 2.313 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.698 5.856 0.511 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.378 7.301 0.247 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.322 6.915 -1.097 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.470 4.480 -0.525 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.507 4.857 0.836 1.00 0.00 H new ATOM 582 N ASN A 37 -4.258 8.871 1.665 1.00 0.00 N ATOM 583 CA ASN A 37 -3.716 10.224 1.740 1.00 0.00 C ATOM 584 C ASN A 37 -2.258 10.192 2.188 1.00 0.00 C ATOM 585 O ASN A 37 -1.435 10.971 1.707 1.00 0.00 O ATOM 586 CB ASN A 37 -4.536 11.066 2.720 1.00 0.00 C ATOM 587 CG ASN A 37 -3.960 12.475 2.803 1.00 0.00 C ATOM 588 OD1 ASN A 37 -3.544 13.037 1.790 1.00 0.00 O ATOM 589 ND2 ASN A 37 -3.905 13.080 3.958 1.00 0.00 N ATOM 0 H ASN A 37 -5.030 8.688 2.306 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.770 10.671 0.748 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.576 11.108 2.395 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.528 10.602 3.706 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -3.517 14.021 4.023 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -4.250 12.612 4.796 1.00 0.00 H new ATOM 596 N ILE A 38 -1.946 9.293 3.116 1.00 0.00 N ATOM 597 CA ILE A 38 -0.584 9.178 3.624 1.00 0.00 C ATOM 598 C ILE A 38 0.373 8.769 2.504 1.00 0.00 C ATOM 599 O ILE A 38 1.461 9.324 2.370 1.00 0.00 O ATOM 600 CB ILE A 38 -0.535 8.138 4.750 1.00 0.00 C ATOM 601 CG1 ILE A 38 -1.308 8.664 5.965 1.00 0.00 C ATOM 602 CG2 ILE A 38 0.920 7.880 5.150 1.00 0.00 C ATOM 603 CD1 ILE A 38 -1.507 7.531 6.974 1.00 0.00 C ATOM 0 H ILE A 38 -2.611 8.639 3.528 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.275 10.148 4.012 1.00 0.00 H new ATOM 0 HB ILE A 38 -0.986 7.209 4.402 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.762 9.486 6.428 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.274 9.059 5.651 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.952 7.141 5.950 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.473 7.506 4.289 1.00 0.00 H new ATOM 0 HG23 ILE A 38 1.372 8.809 5.496 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.057 7.905 7.838 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.071 6.723 6.507 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.536 7.156 7.297 1.00 0.00 H new ATOM 615 N LEU A 39 -0.043 7.800 1.700 1.00 0.00 N ATOM 616 CA LEU A 39 0.783 7.333 0.592 1.00 0.00 C ATOM 617 C LEU A 39 0.964 8.442 -0.440 1.00 0.00 C ATOM 618 O LEU A 39 2.024 8.570 -1.054 1.00 0.00 O ATOM 619 CB LEU A 39 0.140 6.095 -0.058 1.00 0.00 C ATOM 620 CG LEU A 39 0.597 4.822 0.666 1.00 0.00 C ATOM 621 CD1 LEU A 39 0.230 4.908 2.147 1.00 0.00 C ATOM 622 CD2 LEU A 39 -0.096 3.614 0.039 1.00 0.00 C ATOM 0 H LEU A 39 -0.941 7.324 1.792 1.00 0.00 H new ATOM 0 HA LEU A 39 1.765 7.058 0.977 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.946 6.176 -0.017 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.416 6.043 -1.111 1.00 0.00 H new ATOM 0 HG LEU A 39 1.678 4.718 0.572 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.557 4.001 2.656 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.721 5.772 2.594 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.850 5.012 2.249 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.224 2.705 0.549 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.176 3.723 0.136 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.168 3.550 -1.016 1.00 0.00 H new ATOM 634 N LYS A 40 -0.080 9.234 -0.637 1.00 0.00 N ATOM 635 CA LYS A 40 -0.025 10.316 -1.607 1.00 0.00 C ATOM 636 C LYS A 40 1.125 11.264 -1.280 1.00 0.00 C ATOM 637 O LYS A 40 1.810 11.754 -2.177 1.00 0.00 O ATOM 638 CB LYS A 40 -1.345 11.088 -1.598 1.00 0.00 C ATOM 639 CG LYS A 40 -1.331 12.137 -2.711 1.00 0.00 C ATOM 640 CD LYS A 40 -2.671 12.872 -2.737 1.00 0.00 C ATOM 641 CE LYS A 40 -2.664 13.909 -3.862 1.00 0.00 C ATOM 642 NZ LYS A 40 -3.981 14.603 -3.907 1.00 0.00 N ATOM 0 H LYS A 40 -0.968 9.149 -0.142 1.00 0.00 H new ATOM 0 HA LYS A 40 0.139 9.890 -2.597 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.180 10.402 -1.741 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.490 11.570 -0.631 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.519 12.845 -2.547 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.148 11.659 -3.673 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.484 12.162 -2.888 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.848 13.361 -1.779 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.865 14.633 -3.699 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.464 13.423 -4.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.976 15.308 -4.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.734 13.907 -4.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.154 15.079 -2.999 1.00 0.00 H new ATOM 656 N SER A 41 1.332 11.519 0.010 1.00 0.00 N ATOM 657 CA SER A 41 2.407 12.411 0.434 1.00 0.00 C ATOM 658 C SER A 41 3.767 11.817 0.080 1.00 0.00 C ATOM 659 O SER A 41 4.710 12.544 -0.235 1.00 0.00 O ATOM 660 CB SER A 41 2.329 12.648 1.942 1.00 0.00 C ATOM 661 OG SER A 41 2.473 11.409 2.624 1.00 0.00 O ATOM 0 H SER A 41 0.777 11.126 0.771 1.00 0.00 H new ATOM 0 HA SER A 41 2.290 13.361 -0.088 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.112 13.340 2.253 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.375 13.109 2.200 1.00 0.00 H new ATOM 0 HG SER A 41 1.695 10.842 2.440 1.00 0.00 H new ATOM 667 N LEU A 42 3.862 10.492 0.135 1.00 0.00 N ATOM 668 CA LEU A 42 5.114 9.811 -0.178 1.00 0.00 C ATOM 669 C LEU A 42 5.380 9.861 -1.678 1.00 0.00 C ATOM 670 O LEU A 42 4.460 9.732 -2.486 1.00 0.00 O ATOM 671 CB LEU A 42 5.046 8.354 0.283 1.00 0.00 C ATOM 672 CG LEU A 42 4.714 8.298 1.780 1.00 0.00 C ATOM 673 CD1 LEU A 42 4.604 6.834 2.215 1.00 0.00 C ATOM 674 CD2 LEU A 42 5.816 9.003 2.593 1.00 0.00 C ATOM 0 H LEU A 42 3.093 9.872 0.391 1.00 0.00 H new ATOM 0 HA LEU A 42 5.926 10.316 0.344 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.288 7.817 -0.287 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.998 7.858 0.093 1.00 0.00 H new ATOM 0 HG LEU A 42 3.767 8.807 1.960 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.368 6.787 3.278 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.814 6.344 1.646 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.551 6.328 2.031 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.571 8.958 3.654 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.770 8.506 2.420 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.888 10.045 2.281 1.00 0.00 H new ATOM 686 N ASP A 43 6.647 10.052 -2.044 1.00 0.00 N ATOM 687 CA ASP A 43 7.032 10.120 -3.455 1.00 0.00 C ATOM 688 C ASP A 43 7.716 8.827 -3.881 1.00 0.00 C ATOM 689 O ASP A 43 8.851 8.557 -3.488 1.00 0.00 O ATOM 690 CB ASP A 43 7.980 11.299 -3.676 1.00 0.00 C ATOM 691 CG ASP A 43 7.215 12.610 -3.529 1.00 0.00 C ATOM 692 OD1 ASP A 43 5.999 12.557 -3.455 1.00 0.00 O ATOM 693 OD2 ASP A 43 7.856 13.648 -3.494 1.00 0.00 O ATOM 0 H ASP A 43 7.421 10.162 -1.388 1.00 0.00 H new ATOM 0 HA ASP A 43 6.134 10.258 -4.056 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.797 11.261 -2.955 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.427 11.237 -4.668 1.00 0.00 H new ATOM 698 N GLY A 44 7.022 8.031 -4.689 1.00 0.00 N ATOM 699 CA GLY A 44 7.570 6.764 -5.170 1.00 0.00 C ATOM 700 C GLY A 44 6.477 5.711 -5.296 1.00 0.00 C ATOM 701 O GLY A 44 6.678 4.668 -5.916 1.00 0.00 O ATOM 0 H GLY A 44 6.081 8.239 -5.025 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.049 6.914 -6.138 1.00 0.00 H new ATOM 0 HA3 GLY A 44 8.341 6.413 -4.484 1.00 0.00 H new ATOM 705 N VAL A 45 5.318 5.992 -4.707 1.00 0.00 N ATOM 706 CA VAL A 45 4.199 5.060 -4.764 1.00 0.00 C ATOM 707 C VAL A 45 3.472 5.174 -6.099 1.00 0.00 C ATOM 708 O VAL A 45 3.071 6.262 -6.510 1.00 0.00 O ATOM 709 CB VAL A 45 3.220 5.349 -3.623 1.00 0.00 C ATOM 710 CG1 VAL A 45 3.983 5.394 -2.296 1.00 0.00 C ATOM 711 CG2 VAL A 45 2.529 6.696 -3.869 1.00 0.00 C ATOM 0 H VAL A 45 5.131 6.851 -4.189 1.00 0.00 H new ATOM 0 HA VAL A 45 4.590 4.048 -4.662 1.00 0.00 H new ATOM 0 HB VAL A 45 2.467 4.562 -3.580 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.287 5.600 -1.483 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.469 4.434 -2.123 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.737 6.180 -2.336 1.00 0.00 H new ATOM 0 HG21 VAL A 45 1.832 6.901 -3.056 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.278 7.487 -3.913 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.985 6.659 -4.813 1.00 0.00 H new ATOM 721 N LYS A 46 3.305 4.041 -6.770 1.00 0.00 N ATOM 722 CA LYS A 46 2.621 4.009 -8.062 1.00 0.00 C ATOM 723 C LYS A 46 1.138 3.709 -7.875 1.00 0.00 C ATOM 724 O LYS A 46 0.280 4.386 -8.441 1.00 0.00 O ATOM 725 CB LYS A 46 3.265 2.940 -8.953 1.00 0.00 C ATOM 726 CG LYS A 46 4.586 3.472 -9.543 1.00 0.00 C ATOM 727 CD LYS A 46 4.318 4.242 -10.852 1.00 0.00 C ATOM 728 CE LYS A 46 4.326 3.270 -12.037 1.00 0.00 C ATOM 729 NZ LYS A 46 5.703 2.733 -12.218 1.00 0.00 N ATOM 0 H LYS A 46 3.632 3.132 -6.444 1.00 0.00 H new ATOM 0 HA LYS A 46 2.716 4.985 -8.538 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.454 2.037 -8.373 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.582 2.665 -9.757 1.00 0.00 H new ATOM 0 HG2 LYS A 46 5.076 4.127 -8.822 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.267 2.642 -9.734 1.00 0.00 H new ATOM 0 HD2 LYS A 46 3.356 4.752 -10.794 1.00 0.00 H new ATOM 0 HD3 LYS A 46 5.078 5.010 -10.995 1.00 0.00 H new ATOM 0 HE2 LYS A 46 3.625 2.455 -11.859 1.00 0.00 H new ATOM 0 HE3 LYS A 46 3.999 3.780 -12.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 5.850 2.483 -13.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 6.397 3.455 -11.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.826 1.886 -11.628 1.00 0.00 H new ATOM 743 N GLU A 47 0.845 2.686 -7.080 1.00 0.00 N ATOM 744 CA GLU A 47 -0.538 2.302 -6.827 1.00 0.00 C ATOM 745 C GLU A 47 -0.653 1.561 -5.500 1.00 0.00 C ATOM 746 O GLU A 47 0.317 0.980 -5.013 1.00 0.00 O ATOM 747 CB GLU A 47 -1.050 1.416 -7.966 1.00 0.00 C ATOM 748 CG GLU A 47 0.025 0.389 -8.333 1.00 0.00 C ATOM 749 CD GLU A 47 -0.500 -0.553 -9.410 1.00 0.00 C ATOM 750 OE1 GLU A 47 -1.690 -0.818 -9.410 1.00 0.00 O ATOM 751 OE2 GLU A 47 0.298 -0.997 -10.220 1.00 0.00 O ATOM 0 H GLU A 47 1.540 2.112 -6.603 1.00 0.00 H new ATOM 0 HA GLU A 47 -1.146 3.205 -6.774 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.966 0.908 -7.663 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.297 2.027 -8.834 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.920 0.899 -8.689 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.313 -0.180 -7.449 1.00 0.00 H new ATOM 758 N TYR A 48 -1.846 1.592 -4.925 1.00 0.00 N ATOM 759 CA TYR A 48 -2.099 0.925 -3.653 1.00 0.00 C ATOM 760 C TYR A 48 -3.582 0.627 -3.487 1.00 0.00 C ATOM 761 O TYR A 48 -4.424 1.195 -4.180 1.00 0.00 O ATOM 762 CB TYR A 48 -1.605 1.800 -2.495 1.00 0.00 C ATOM 763 CG TYR A 48 -2.035 3.228 -2.730 1.00 0.00 C ATOM 764 CD1 TYR A 48 -3.374 3.597 -2.559 1.00 0.00 C ATOM 765 CD2 TYR A 48 -1.092 4.185 -3.130 1.00 0.00 C ATOM 766 CE1 TYR A 48 -3.771 4.921 -2.784 1.00 0.00 C ATOM 767 CE2 TYR A 48 -1.489 5.509 -3.354 1.00 0.00 C ATOM 768 CZ TYR A 48 -2.829 5.877 -3.183 1.00 0.00 C ATOM 769 OH TYR A 48 -3.219 7.181 -3.405 1.00 0.00 O ATOM 0 H TYR A 48 -2.656 2.072 -5.318 1.00 0.00 H new ATOM 0 HA TYR A 48 -1.555 -0.020 -3.644 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.011 1.437 -1.551 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -0.519 1.743 -2.418 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -4.102 2.860 -2.253 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.059 3.901 -3.265 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -4.804 5.205 -2.650 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.761 6.247 -3.659 1.00 0.00 H new ATOM 0 HH TYR A 48 -2.442 7.714 -3.675 1.00 0.00 H new ATOM 779 N SER A 49 -3.892 -0.270 -2.555 1.00 0.00 N ATOM 780 CA SER A 49 -5.277 -0.645 -2.292 1.00 0.00 C ATOM 781 C SER A 49 -5.450 -1.036 -0.828 1.00 0.00 C ATOM 782 O SER A 49 -4.555 -1.630 -0.225 1.00 0.00 O ATOM 783 CB SER A 49 -5.673 -1.822 -3.185 1.00 0.00 C ATOM 784 OG SER A 49 -7.088 -1.946 -3.196 1.00 0.00 O ATOM 0 H SER A 49 -3.206 -0.749 -1.972 1.00 0.00 H new ATOM 0 HA SER A 49 -5.918 0.209 -2.510 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.302 -1.666 -4.198 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.218 -2.742 -2.817 1.00 0.00 H new ATOM 0 HG SER A 49 -7.346 -2.698 -3.769 1.00 0.00 H new ATOM 790 N VAL A 50 -6.610 -0.707 -0.262 1.00 0.00 N ATOM 791 CA VAL A 50 -6.899 -1.032 1.134 1.00 0.00 C ATOM 792 C VAL A 50 -7.908 -2.170 1.207 1.00 0.00 C ATOM 793 O VAL A 50 -9.011 -2.069 0.665 1.00 0.00 O ATOM 794 CB VAL A 50 -7.468 0.200 1.846 1.00 0.00 C ATOM 795 CG1 VAL A 50 -7.329 0.030 3.361 1.00 0.00 C ATOM 796 CG2 VAL A 50 -6.696 1.443 1.399 1.00 0.00 C ATOM 0 H VAL A 50 -7.363 -0.217 -0.746 1.00 0.00 H new ATOM 0 HA VAL A 50 -5.975 -1.340 1.623 1.00 0.00 H new ATOM 0 HB VAL A 50 -8.522 0.312 1.592 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.734 0.908 3.864 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -7.877 -0.857 3.679 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -6.276 -0.082 3.619 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -7.098 2.322 1.903 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -5.642 1.328 1.654 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -6.797 1.566 0.321 1.00 0.00 H new ATOM 806 N ILE A 51 -7.526 -3.252 1.883 1.00 0.00 N ATOM 807 CA ILE A 51 -8.402 -4.411 2.026 1.00 0.00 C ATOM 808 C ILE A 51 -8.702 -4.654 3.501 1.00 0.00 C ATOM 809 O ILE A 51 -7.898 -5.249 4.222 1.00 0.00 O ATOM 810 CB ILE A 51 -7.723 -5.646 1.432 1.00 0.00 C ATOM 811 CG1 ILE A 51 -7.312 -5.363 -0.014 1.00 0.00 C ATOM 812 CG2 ILE A 51 -8.705 -6.815 1.442 1.00 0.00 C ATOM 813 CD1 ILE A 51 -6.396 -6.483 -0.508 1.00 0.00 C ATOM 0 H ILE A 51 -6.619 -3.349 2.339 1.00 0.00 H new ATOM 0 HA ILE A 51 -9.335 -4.220 1.496 1.00 0.00 H new ATOM 0 HB ILE A 51 -6.841 -5.890 2.025 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -8.196 -5.294 -0.648 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.799 -4.403 -0.077 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.225 -7.697 1.019 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -9.011 -7.024 2.467 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -9.582 -6.559 0.847 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -6.101 -6.284 -1.538 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.507 -6.530 0.121 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -6.926 -7.434 -0.459 1.00 0.00 H new ATOM 825 N VAL A 52 -9.871 -4.201 3.933 1.00 0.00 N ATOM 826 CA VAL A 52 -10.296 -4.377 5.317 1.00 0.00 C ATOM 827 C VAL A 52 -10.732 -5.825 5.570 1.00 0.00 C ATOM 828 O VAL A 52 -10.451 -6.385 6.632 1.00 0.00 O ATOM 829 CB VAL A 52 -11.466 -3.415 5.652 1.00 0.00 C ATOM 830 CG1 VAL A 52 -11.355 -2.924 7.100 1.00 0.00 C ATOM 831 CG2 VAL A 52 -11.430 -2.212 4.703 1.00 0.00 C ATOM 0 H VAL A 52 -10.543 -3.708 3.345 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.448 -4.146 5.962 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.407 -3.952 5.531 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.183 -2.250 7.320 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.392 -3.777 7.777 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -10.411 -2.395 7.234 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -12.253 -1.537 4.940 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.483 -1.685 4.820 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -11.529 -2.557 3.674 1.00 0.00 H new ATOM 841 N PRO A 53 -11.430 -6.428 4.635 1.00 0.00 N ATOM 842 CA PRO A 53 -11.935 -7.828 4.783 1.00 0.00 C ATOM 843 C PRO A 53 -10.816 -8.816 5.120 1.00 0.00 C ATOM 844 O PRO A 53 -11.004 -9.737 5.915 1.00 0.00 O ATOM 845 CB PRO A 53 -12.567 -8.136 3.411 1.00 0.00 C ATOM 846 CG PRO A 53 -12.893 -6.799 2.823 1.00 0.00 C ATOM 847 CD PRO A 53 -11.811 -5.852 3.328 1.00 0.00 C ATOM 0 HA PRO A 53 -12.642 -7.925 5.607 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.877 -8.689 2.774 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -13.462 -8.749 3.518 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -12.899 -6.841 1.734 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -13.883 -6.465 3.135 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -10.963 -5.811 2.645 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -12.186 -4.834 3.432 1.00 0.00 H new ATOM 855 N SER A 54 -9.657 -8.615 4.502 1.00 0.00 N ATOM 856 CA SER A 54 -8.499 -9.481 4.723 1.00 0.00 C ATOM 857 C SER A 54 -7.515 -8.826 5.686 1.00 0.00 C ATOM 858 O SER A 54 -6.511 -9.427 6.066 1.00 0.00 O ATOM 859 CB SER A 54 -7.805 -9.764 3.390 1.00 0.00 C ATOM 860 OG SER A 54 -8.712 -10.430 2.521 1.00 0.00 O ATOM 0 H SER A 54 -9.492 -7.856 3.840 1.00 0.00 H new ATOM 0 HA SER A 54 -8.843 -10.418 5.161 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.468 -8.832 2.937 1.00 0.00 H new ATOM 0 HB3 SER A 54 -6.920 -10.379 3.551 1.00 0.00 H new ATOM 0 HG SER A 54 -8.271 -10.612 1.665 1.00 0.00 H new ATOM 866 N ARG A 55 -7.808 -7.590 6.077 1.00 0.00 N ATOM 867 CA ARG A 55 -6.939 -6.867 6.996 1.00 0.00 C ATOM 868 C ARG A 55 -5.507 -6.841 6.475 1.00 0.00 C ATOM 869 O ARG A 55 -4.560 -7.101 7.219 1.00 0.00 O ATOM 870 CB ARG A 55 -6.962 -7.533 8.371 1.00 0.00 C ATOM 871 CG ARG A 55 -8.368 -7.443 8.961 1.00 0.00 C ATOM 872 CD ARG A 55 -8.406 -8.182 10.299 1.00 0.00 C ATOM 873 NE ARG A 55 -7.537 -7.519 11.263 1.00 0.00 N ATOM 874 CZ ARG A 55 -7.322 -8.039 12.465 1.00 0.00 C ATOM 875 NH1 ARG A 55 -7.896 -9.161 12.804 1.00 0.00 N ATOM 876 NH2 ARG A 55 -6.536 -7.427 13.311 1.00 0.00 N ATOM 0 H ARG A 55 -8.633 -7.072 5.775 1.00 0.00 H new ATOM 0 HA ARG A 55 -7.306 -5.844 7.077 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -6.659 -8.576 8.286 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.247 -7.046 9.034 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.649 -6.399 9.101 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.092 -7.878 8.272 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.427 -8.211 10.678 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.088 -9.215 10.162 1.00 0.00 H new ATOM 0 HE ARG A 55 -7.086 -6.640 11.009 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -8.510 -9.639 12.145 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -7.730 -9.560 13.728 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -6.088 -6.550 13.048 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -6.371 -7.827 14.235 1.00 0.00 H new ATOM 890 N THR A 56 -5.356 -6.526 5.191 1.00 0.00 N ATOM 891 CA THR A 56 -4.035 -6.464 4.564 1.00 0.00 C ATOM 892 C THR A 56 -3.905 -5.196 3.730 1.00 0.00 C ATOM 893 O THR A 56 -4.888 -4.701 3.180 1.00 0.00 O ATOM 894 CB THR A 56 -3.828 -7.684 3.667 1.00 0.00 C ATOM 895 OG1 THR A 56 -4.038 -8.867 4.427 1.00 0.00 O ATOM 896 CG2 THR A 56 -2.402 -7.675 3.116 1.00 0.00 C ATOM 0 H THR A 56 -6.130 -6.310 4.563 1.00 0.00 H new ATOM 0 HA THR A 56 -3.278 -6.455 5.348 1.00 0.00 H new ATOM 0 HB THR A 56 -4.535 -7.654 2.838 1.00 0.00 H new ATOM 0 HG1 THR A 56 -4.966 -8.894 4.741 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.254 -8.545 2.476 1.00 0.00 H new ATOM 0 HG22 THR A 56 -2.242 -6.766 2.536 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.692 -7.707 3.943 1.00 0.00 H new ATOM 904 N VAL A 57 -2.679 -4.676 3.640 1.00 0.00 N ATOM 905 CA VAL A 57 -2.412 -3.464 2.867 1.00 0.00 C ATOM 906 C VAL A 57 -1.397 -3.761 1.768 1.00 0.00 C ATOM 907 O VAL A 57 -0.368 -4.393 2.014 1.00 0.00 O ATOM 908 CB VAL A 57 -1.865 -2.367 3.788 1.00 0.00 C ATOM 909 CG1 VAL A 57 -1.397 -1.171 2.951 1.00 0.00 C ATOM 910 CG2 VAL A 57 -2.965 -1.919 4.752 1.00 0.00 C ATOM 0 H VAL A 57 -1.857 -5.076 4.093 1.00 0.00 H new ATOM 0 HA VAL A 57 -3.343 -3.122 2.414 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.020 -2.759 4.354 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.009 -0.395 3.611 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.611 -1.491 2.266 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -2.237 -0.776 2.380 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.578 -1.139 5.408 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -3.810 -1.530 4.184 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.291 -2.769 5.352 1.00 0.00 H new ATOM 920 N ILE A 58 -1.697 -3.297 0.557 1.00 0.00 N ATOM 921 CA ILE A 58 -0.812 -3.505 -0.588 1.00 0.00 C ATOM 922 C ILE A 58 -0.471 -2.175 -1.241 1.00 0.00 C ATOM 923 O ILE A 58 -1.352 -1.372 -1.547 1.00 0.00 O ATOM 924 CB ILE A 58 -1.496 -4.410 -1.613 1.00 0.00 C ATOM 925 CG1 ILE A 58 -0.534 -4.683 -2.773 1.00 0.00 C ATOM 926 CG2 ILE A 58 -2.762 -3.732 -2.144 1.00 0.00 C ATOM 927 CD1 ILE A 58 -1.178 -5.673 -3.742 1.00 0.00 C ATOM 0 H ILE A 58 -2.546 -2.774 0.343 1.00 0.00 H new ATOM 0 HA ILE A 58 0.106 -3.976 -0.237 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.769 -5.351 -1.136 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -0.296 -3.753 -3.290 1.00 0.00 H new ATOM 0 HG13 ILE A 58 0.405 -5.086 -2.394 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -3.244 -4.382 -2.874 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.447 -3.543 -1.318 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -2.497 -2.787 -2.619 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -0.495 -5.869 -4.569 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.393 -6.605 -3.220 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -2.106 -5.252 -4.130 1.00 0.00 H new ATOM 939 N VAL A 59 0.822 -1.956 -1.460 1.00 0.00 N ATOM 940 CA VAL A 59 1.295 -0.725 -2.090 1.00 0.00 C ATOM 941 C VAL A 59 2.519 -1.010 -2.952 1.00 0.00 C ATOM 942 O VAL A 59 3.464 -1.664 -2.511 1.00 0.00 O ATOM 943 CB VAL A 59 1.640 0.316 -1.018 1.00 0.00 C ATOM 944 CG1 VAL A 59 2.576 -0.304 0.017 1.00 0.00 C ATOM 945 CG2 VAL A 59 2.329 1.526 -1.663 1.00 0.00 C ATOM 0 H VAL A 59 1.561 -2.613 -1.211 1.00 0.00 H new ATOM 0 HA VAL A 59 0.502 -0.330 -2.725 1.00 0.00 H new ATOM 0 HB VAL A 59 0.720 0.642 -0.533 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.820 0.438 0.778 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.086 -1.157 0.486 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.492 -0.636 -0.473 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.570 2.260 -0.894 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.246 1.203 -2.156 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.661 1.976 -2.397 1.00 0.00 H new ATOM 955 N VAL A 60 2.504 -0.494 -4.179 1.00 0.00 N ATOM 956 CA VAL A 60 3.625 -0.675 -5.097 1.00 0.00 C ATOM 957 C VAL A 60 4.433 0.612 -5.176 1.00 0.00 C ATOM 958 O VAL A 60 3.892 1.681 -5.465 1.00 0.00 O ATOM 959 CB VAL A 60 3.106 -1.046 -6.486 1.00 0.00 C ATOM 960 CG1 VAL A 60 4.278 -1.507 -7.356 1.00 0.00 C ATOM 961 CG2 VAL A 60 2.077 -2.175 -6.364 1.00 0.00 C ATOM 0 H VAL A 60 1.730 0.051 -4.559 1.00 0.00 H new ATOM 0 HA VAL A 60 4.262 -1.479 -4.730 1.00 0.00 H new ATOM 0 HB VAL A 60 2.632 -0.178 -6.944 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.912 -1.773 -8.348 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.007 -0.701 -7.442 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.751 -2.376 -6.899 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.707 -2.439 -7.355 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.546 -3.047 -5.907 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.245 -1.843 -5.743 1.00 0.00 H new ATOM 971 N HIS A 61 5.732 0.506 -4.908 1.00 0.00 N ATOM 972 CA HIS A 61 6.614 1.667 -4.938 1.00 0.00 C ATOM 973 C HIS A 61 8.026 1.256 -5.335 1.00 0.00 C ATOM 974 O HIS A 61 8.375 0.075 -5.287 1.00 0.00 O ATOM 975 CB HIS A 61 6.652 2.324 -3.557 1.00 0.00 C ATOM 976 CG HIS A 61 7.267 1.375 -2.565 1.00 0.00 C ATOM 977 ND1 HIS A 61 8.593 1.469 -2.175 1.00 0.00 N ATOM 978 CD2 HIS A 61 6.748 0.311 -1.871 1.00 0.00 C ATOM 979 CE1 HIS A 61 8.825 0.490 -1.282 1.00 0.00 C ATOM 980 NE2 HIS A 61 7.732 -0.245 -1.061 1.00 0.00 N ATOM 0 H HIS A 61 6.195 -0.370 -4.668 1.00 0.00 H new ATOM 0 HA HIS A 61 6.229 2.373 -5.673 1.00 0.00 H new ATOM 0 HB2 HIS A 61 7.229 3.248 -3.598 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.643 2.592 -3.242 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.730 -0.041 -1.943 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.778 0.319 -0.803 1.00 0.00 H new ATOM 0 HE2 HIS A 61 7.639 -1.043 -0.433 1.00 0.00 H new ATOM 989 N ASP A 62 8.835 2.234 -5.722 1.00 0.00 N ATOM 990 CA ASP A 62 10.211 1.964 -6.121 1.00 0.00 C ATOM 991 C ASP A 62 11.095 1.849 -4.886 1.00 0.00 C ATOM 992 O ASP A 62 11.246 2.806 -4.131 1.00 0.00 O ATOM 993 CB ASP A 62 10.728 3.087 -7.022 1.00 0.00 C ATOM 994 CG ASP A 62 12.059 2.683 -7.649 1.00 0.00 C ATOM 995 OD1 ASP A 62 12.363 1.501 -7.636 1.00 0.00 O ATOM 996 OD2 ASP A 62 12.754 3.561 -8.133 1.00 0.00 O ATOM 0 H ASP A 62 8.565 3.216 -5.768 1.00 0.00 H new ATOM 0 HA ASP A 62 10.239 1.024 -6.673 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.999 3.302 -7.803 1.00 0.00 H new ATOM 0 HB3 ASP A 62 10.853 4.001 -6.442 1.00 0.00 H new ATOM 1001 N SER A 63 11.668 0.670 -4.681 1.00 0.00 N ATOM 1002 CA SER A 63 12.522 0.445 -3.524 1.00 0.00 C ATOM 1003 C SER A 63 13.676 1.437 -3.512 1.00 0.00 C ATOM 1004 O SER A 63 14.059 1.944 -2.457 1.00 0.00 O ATOM 1005 CB SER A 63 13.084 -0.976 -3.558 1.00 0.00 C ATOM 1006 OG SER A 63 13.883 -1.135 -4.724 1.00 0.00 O ATOM 0 H SER A 63 11.558 -0.137 -5.295 1.00 0.00 H new ATOM 0 HA SER A 63 11.922 0.582 -2.624 1.00 0.00 H new ATOM 0 HB2 SER A 63 13.680 -1.166 -2.665 1.00 0.00 H new ATOM 0 HB3 SER A 63 12.271 -1.702 -3.558 1.00 0.00 H new ATOM 0 HG SER A 63 14.247 -2.044 -4.749 1.00 0.00 H new ATOM 1012 N LEU A 64 14.233 1.709 -4.686 1.00 0.00 N ATOM 1013 CA LEU A 64 15.347 2.641 -4.774 1.00 0.00 C ATOM 1014 C LEU A 64 14.924 4.040 -4.345 1.00 0.00 C ATOM 1015 O LEU A 64 15.571 4.662 -3.503 1.00 0.00 O ATOM 1016 CB LEU A 64 15.868 2.695 -6.218 1.00 0.00 C ATOM 1017 CG LEU A 64 17.036 3.692 -6.335 1.00 0.00 C ATOM 1018 CD1 LEU A 64 18.179 3.288 -5.389 1.00 0.00 C ATOM 1019 CD2 LEU A 64 17.539 3.707 -7.786 1.00 0.00 C ATOM 0 H LEU A 64 13.937 1.305 -5.575 1.00 0.00 H new ATOM 0 HA LEU A 64 16.134 2.291 -4.106 1.00 0.00 H new ATOM 0 HB2 LEU A 64 16.196 1.703 -6.529 1.00 0.00 H new ATOM 0 HB3 LEU A 64 15.062 2.990 -6.890 1.00 0.00 H new ATOM 0 HG LEU A 64 16.691 4.687 -6.055 1.00 0.00 H new ATOM 0 HD11 LEU A 64 18.998 4.001 -5.482 1.00 0.00 H new ATOM 0 HD12 LEU A 64 17.816 3.284 -4.361 1.00 0.00 H new ATOM 0 HD13 LEU A 64 18.534 2.292 -5.652 1.00 0.00 H new ATOM 0 HD21 LEU A 64 18.366 4.411 -7.877 1.00 0.00 H new ATOM 0 HD22 LEU A 64 17.879 2.709 -8.064 1.00 0.00 H new ATOM 0 HD23 LEU A 64 16.729 4.012 -8.449 1.00 0.00 H new ATOM 1031 N LEU A 65 13.847 4.539 -4.941 1.00 0.00 N ATOM 1032 CA LEU A 65 13.374 5.880 -4.621 1.00 0.00 C ATOM 1033 C LEU A 65 12.901 5.952 -3.170 1.00 0.00 C ATOM 1034 O LEU A 65 13.236 6.881 -2.438 1.00 0.00 O ATOM 1035 CB LEU A 65 12.227 6.260 -5.576 1.00 0.00 C ATOM 1036 CG LEU A 65 12.156 7.786 -5.750 1.00 0.00 C ATOM 1037 CD1 LEU A 65 11.054 8.131 -6.758 1.00 0.00 C ATOM 1038 CD2 LEU A 65 11.870 8.468 -4.402 1.00 0.00 C ATOM 0 H LEU A 65 13.292 4.043 -5.639 1.00 0.00 H new ATOM 0 HA LEU A 65 14.196 6.585 -4.745 1.00 0.00 H new ATOM 0 HB2 LEU A 65 12.379 5.784 -6.545 1.00 0.00 H new ATOM 0 HB3 LEU A 65 11.281 5.888 -5.184 1.00 0.00 H new ATOM 0 HG LEU A 65 13.115 8.148 -6.121 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.001 9.212 -6.883 1.00 0.00 H new ATOM 0 HD12 LEU A 65 11.279 7.665 -7.717 1.00 0.00 H new ATOM 0 HD13 LEU A 65 10.097 7.761 -6.391 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.823 9.548 -4.543 1.00 0.00 H new ATOM 0 HD22 LEU A 65 10.918 8.112 -4.009 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.666 8.229 -3.697 1.00 0.00 H new ATOM 1050 N ILE A 66 12.126 4.955 -2.759 1.00 0.00 N ATOM 1051 CA ILE A 66 11.607 4.906 -1.398 1.00 0.00 C ATOM 1052 C ILE A 66 11.558 3.472 -0.904 1.00 0.00 C ATOM 1053 O ILE A 66 11.146 2.567 -1.631 1.00 0.00 O ATOM 1054 CB ILE A 66 10.205 5.508 -1.356 1.00 0.00 C ATOM 1055 CG1 ILE A 66 9.735 5.596 0.095 1.00 0.00 C ATOM 1056 CG2 ILE A 66 9.237 4.630 -2.153 1.00 0.00 C ATOM 1057 CD1 ILE A 66 8.383 6.306 0.150 1.00 0.00 C ATOM 0 H ILE A 66 11.844 4.171 -3.348 1.00 0.00 H new ATOM 0 HA ILE A 66 12.269 5.482 -0.751 1.00 0.00 H new ATOM 0 HB ILE A 66 10.229 6.505 -1.796 1.00 0.00 H new ATOM 0 HG12 ILE A 66 9.651 4.597 0.522 1.00 0.00 H new ATOM 0 HG13 ILE A 66 10.467 6.138 0.693 1.00 0.00 H new ATOM 0 HG21 ILE A 66 8.238 5.066 -2.119 1.00 0.00 H new ATOM 0 HG22 ILE A 66 9.571 4.568 -3.189 1.00 0.00 H new ATOM 0 HG23 ILE A 66 9.212 3.630 -1.720 1.00 0.00 H new ATOM 0 HD11 ILE A 66 8.047 6.369 1.185 1.00 0.00 H new ATOM 0 HD12 ILE A 66 8.483 7.311 -0.261 1.00 0.00 H new ATOM 0 HD13 ILE A 66 7.654 5.745 -0.435 1.00 0.00 H new ATOM 1069 N SER A 67 11.984 3.265 0.339 1.00 0.00 N ATOM 1070 CA SER A 67 11.991 1.926 0.924 1.00 0.00 C ATOM 1071 C SER A 67 10.735 1.694 1.775 1.00 0.00 C ATOM 1072 O SER A 67 10.057 2.647 2.161 1.00 0.00 O ATOM 1073 CB SER A 67 13.259 1.729 1.775 1.00 0.00 C ATOM 1074 OG SER A 67 14.105 0.788 1.127 1.00 0.00 O ATOM 0 H SER A 67 12.327 4.000 0.957 1.00 0.00 H new ATOM 0 HA SER A 67 11.991 1.196 0.114 1.00 0.00 H new ATOM 0 HB2 SER A 67 13.779 2.678 1.903 1.00 0.00 H new ATOM 0 HB3 SER A 67 12.994 1.374 2.771 1.00 0.00 H new ATOM 0 HG SER A 67 14.917 0.656 1.660 1.00 0.00 H new ATOM 1080 N PRO A 68 10.426 0.452 2.083 1.00 0.00 N ATOM 1081 CA PRO A 68 9.239 0.102 2.924 1.00 0.00 C ATOM 1082 C PRO A 68 9.252 0.837 4.270 1.00 0.00 C ATOM 1083 O PRO A 68 8.202 1.176 4.816 1.00 0.00 O ATOM 1084 CB PRO A 68 9.369 -1.420 3.138 1.00 0.00 C ATOM 1085 CG PRO A 68 10.219 -1.906 2.010 1.00 0.00 C ATOM 1086 CD PRO A 68 11.166 -0.757 1.662 1.00 0.00 C ATOM 0 HA PRO A 68 8.304 0.391 2.444 1.00 0.00 H new ATOM 0 HB2 PRO A 68 9.828 -1.644 4.101 1.00 0.00 H new ATOM 0 HB3 PRO A 68 8.392 -1.903 3.131 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.777 -2.796 2.299 1.00 0.00 H new ATOM 0 HG3 PRO A 68 9.606 -2.179 1.151 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.116 -0.848 2.189 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.394 -0.735 0.596 1.00 0.00 H new ATOM 1094 N PHE A 69 10.449 1.064 4.802 1.00 0.00 N ATOM 1095 CA PHE A 69 10.588 1.735 6.090 1.00 0.00 C ATOM 1096 C PHE A 69 9.897 3.092 6.068 1.00 0.00 C ATOM 1097 O PHE A 69 9.210 3.462 7.019 1.00 0.00 O ATOM 1098 CB PHE A 69 12.070 1.921 6.427 1.00 0.00 C ATOM 1099 CG PHE A 69 12.203 2.506 7.814 1.00 0.00 C ATOM 1100 CD1 PHE A 69 12.081 1.677 8.936 1.00 0.00 C ATOM 1101 CD2 PHE A 69 12.452 3.875 7.980 1.00 0.00 C ATOM 1102 CE1 PHE A 69 12.203 2.217 10.222 1.00 0.00 C ATOM 1103 CE2 PHE A 69 12.574 4.414 9.267 1.00 0.00 C ATOM 1104 CZ PHE A 69 12.451 3.584 10.388 1.00 0.00 C ATOM 0 H PHE A 69 11.331 0.796 4.365 1.00 0.00 H new ATOM 0 HA PHE A 69 10.117 1.114 6.852 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.589 0.964 6.373 1.00 0.00 H new ATOM 0 HB3 PHE A 69 12.540 2.580 5.697 1.00 0.00 H new ATOM 0 HD1 PHE A 69 11.893 0.621 8.809 1.00 0.00 H new ATOM 0 HD2 PHE A 69 12.550 4.515 7.115 1.00 0.00 H new ATOM 0 HE1 PHE A 69 12.106 1.578 11.087 1.00 0.00 H new ATOM 0 HE2 PHE A 69 12.763 5.470 9.395 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.548 3.999 11.380 1.00 0.00 H new ATOM 1114 N GLN A 70 10.087 3.833 4.983 1.00 0.00 N ATOM 1115 CA GLN A 70 9.477 5.147 4.862 1.00 0.00 C ATOM 1116 C GLN A 70 7.955 5.031 4.892 1.00 0.00 C ATOM 1117 O GLN A 70 7.277 5.823 5.544 1.00 0.00 O ATOM 1118 CB GLN A 70 9.917 5.793 3.549 1.00 0.00 C ATOM 1119 CG GLN A 70 9.489 7.260 3.529 1.00 0.00 C ATOM 1120 CD GLN A 70 10.294 8.052 4.552 1.00 0.00 C ATOM 1121 OE1 GLN A 70 11.506 7.867 4.668 1.00 0.00 O ATOM 1122 NE2 GLN A 70 9.689 8.921 5.313 1.00 0.00 N ATOM 0 H GLN A 70 10.653 3.549 4.183 1.00 0.00 H new ATOM 0 HA GLN A 70 9.798 5.765 5.701 1.00 0.00 H new ATOM 0 HB2 GLN A 70 10.999 5.718 3.440 1.00 0.00 H new ATOM 0 HB3 GLN A 70 9.474 5.263 2.705 1.00 0.00 H new ATOM 0 HG2 GLN A 70 9.639 7.678 2.533 1.00 0.00 H new ATOM 0 HG3 GLN A 70 8.425 7.340 3.751 1.00 0.00 H new ATOM 0 HE21 GLN A 70 8.685 9.073 5.215 1.00 0.00 H new ATOM 0 HE22 GLN A 70 10.220 9.449 6.006 1.00 0.00 H new ATOM 1131 N ILE A 71 7.425 4.039 4.180 1.00 0.00 N ATOM 1132 CA ILE A 71 5.981 3.835 4.137 1.00 0.00 C ATOM 1133 C ILE A 71 5.453 3.460 5.518 1.00 0.00 C ATOM 1134 O ILE A 71 4.425 3.974 5.960 1.00 0.00 O ATOM 1135 CB ILE A 71 5.638 2.728 3.134 1.00 0.00 C ATOM 1136 CG1 ILE A 71 5.967 3.208 1.717 1.00 0.00 C ATOM 1137 CG2 ILE A 71 4.145 2.395 3.217 1.00 0.00 C ATOM 1138 CD1 ILE A 71 5.907 2.024 0.750 1.00 0.00 C ATOM 0 H ILE A 71 7.967 3.372 3.631 1.00 0.00 H new ATOM 0 HA ILE A 71 5.509 4.766 3.822 1.00 0.00 H new ATOM 0 HB ILE A 71 6.221 1.838 3.369 1.00 0.00 H new ATOM 0 HG12 ILE A 71 5.260 3.979 1.409 1.00 0.00 H new ATOM 0 HG13 ILE A 71 6.959 3.659 1.696 1.00 0.00 H new ATOM 0 HG21 ILE A 71 3.908 1.608 2.502 1.00 0.00 H new ATOM 0 HG22 ILE A 71 3.903 2.055 4.224 1.00 0.00 H new ATOM 0 HG23 ILE A 71 3.560 3.285 2.984 1.00 0.00 H new ATOM 0 HD11 ILE A 71 6.141 2.366 -0.258 1.00 0.00 H new ATOM 0 HD12 ILE A 71 6.631 1.268 1.055 1.00 0.00 H new ATOM 0 HD13 ILE A 71 4.906 1.593 0.764 1.00 0.00 H new ATOM 1150 N ALA A 72 6.161 2.561 6.191 1.00 0.00 N ATOM 1151 CA ALA A 72 5.749 2.124 7.518 1.00 0.00 C ATOM 1152 C ALA A 72 5.816 3.279 8.506 1.00 0.00 C ATOM 1153 O ALA A 72 4.938 3.434 9.353 1.00 0.00 O ATOM 1154 CB ALA A 72 6.656 0.993 7.998 1.00 0.00 C ATOM 0 H ALA A 72 7.015 2.124 5.844 1.00 0.00 H new ATOM 0 HA ALA A 72 4.720 1.768 7.459 1.00 0.00 H new ATOM 0 HB1 ALA A 72 6.342 0.671 8.991 1.00 0.00 H new ATOM 0 HB2 ALA A 72 6.588 0.153 7.306 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.686 1.346 8.040 1.00 0.00 H new ATOM 1160 N LYS A 73 6.860 4.088 8.392 1.00 0.00 N ATOM 1161 CA LYS A 73 7.020 5.222 9.283 1.00 0.00 C ATOM 1162 C LYS A 73 5.878 6.210 9.097 1.00 0.00 C ATOM 1163 O LYS A 73 5.389 6.794 10.064 1.00 0.00 O ATOM 1164 CB LYS A 73 8.361 5.912 9.009 1.00 0.00 C ATOM 1165 CG LYS A 73 8.568 7.105 9.955 1.00 0.00 C ATOM 1166 CD LYS A 73 8.660 6.622 11.408 1.00 0.00 C ATOM 1167 CE LYS A 73 9.285 7.714 12.278 1.00 0.00 C ATOM 1168 NZ LYS A 73 9.326 7.246 13.689 1.00 0.00 N ATOM 0 H LYS A 73 7.600 3.980 7.698 1.00 0.00 H new ATOM 0 HA LYS A 73 7.004 4.864 10.312 1.00 0.00 H new ATOM 0 HB2 LYS A 73 9.174 5.198 9.135 1.00 0.00 H new ATOM 0 HB3 LYS A 73 8.394 6.253 7.974 1.00 0.00 H new ATOM 0 HG2 LYS A 73 9.479 7.639 9.684 1.00 0.00 H new ATOM 0 HG3 LYS A 73 7.742 7.809 9.850 1.00 0.00 H new ATOM 0 HD2 LYS A 73 7.667 6.371 11.781 1.00 0.00 H new ATOM 0 HD3 LYS A 73 9.260 5.714 11.462 1.00 0.00 H new ATOM 0 HE2 LYS A 73 10.292 7.944 11.928 1.00 0.00 H new ATOM 0 HE3 LYS A 73 8.704 8.633 12.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 9.750 7.984 14.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 8.359 7.047 14.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 9.897 6.379 13.751 1.00 0.00 H new ATOM 1182 N ALA A 74 5.469 6.408 7.851 1.00 0.00 N ATOM 1183 CA ALA A 74 4.396 7.346 7.561 1.00 0.00 C ATOM 1184 C ALA A 74 3.104 6.912 8.248 1.00 0.00 C ATOM 1185 O ALA A 74 2.382 7.735 8.811 1.00 0.00 O ATOM 1186 CB ALA A 74 4.182 7.425 6.048 1.00 0.00 C ATOM 0 H ALA A 74 5.859 5.937 7.034 1.00 0.00 H new ATOM 0 HA ALA A 74 4.674 8.329 7.941 1.00 0.00 H new ATOM 0 HB1 ALA A 74 3.378 8.128 5.830 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.100 7.764 5.568 1.00 0.00 H new ATOM 0 HB3 ALA A 74 3.915 6.439 5.666 1.00 0.00 H new ATOM 1192 N LEU A 75 2.829 5.617 8.199 1.00 0.00 N ATOM 1193 CA LEU A 75 1.630 5.070 8.821 1.00 0.00 C ATOM 1194 C LEU A 75 1.704 5.204 10.338 1.00 0.00 C ATOM 1195 O LEU A 75 0.692 5.420 11.003 1.00 0.00 O ATOM 1196 CB LEU A 75 1.465 3.602 8.434 1.00 0.00 C ATOM 1197 CG LEU A 75 1.212 3.488 6.921 1.00 0.00 C ATOM 1198 CD1 LEU A 75 1.250 2.012 6.514 1.00 0.00 C ATOM 1199 CD2 LEU A 75 -0.157 4.100 6.548 1.00 0.00 C ATOM 0 H LEU A 75 3.418 4.925 7.736 1.00 0.00 H new ATOM 0 HA LEU A 75 0.767 5.633 8.465 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.360 3.042 8.706 1.00 0.00 H new ATOM 0 HB3 LEU A 75 0.634 3.162 8.985 1.00 0.00 H new ATOM 0 HG LEU A 75 1.989 4.038 6.390 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.071 1.925 5.442 1.00 0.00 H new ATOM 0 HD12 LEU A 75 2.227 1.594 6.754 1.00 0.00 H new ATOM 0 HD13 LEU A 75 0.478 1.465 7.056 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -0.316 4.009 5.473 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -0.949 3.571 7.078 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -0.174 5.153 6.829 1.00 0.00 H new ATOM 1211 N ASN A 76 2.910 5.064 10.876 1.00 0.00 N ATOM 1212 CA ASN A 76 3.110 5.164 12.317 1.00 0.00 C ATOM 1213 C ASN A 76 2.703 6.544 12.821 1.00 0.00 C ATOM 1214 O ASN A 76 2.148 6.676 13.911 1.00 0.00 O ATOM 1215 CB ASN A 76 4.579 4.908 12.658 1.00 0.00 C ATOM 1216 CG ASN A 76 4.992 3.520 12.179 1.00 0.00 C ATOM 1217 OD1 ASN A 76 6.177 3.261 11.973 1.00 0.00 O ATOM 1218 ND2 ASN A 76 4.080 2.607 11.990 1.00 0.00 N ATOM 0 H ASN A 76 3.759 4.882 10.341 1.00 0.00 H new ATOM 0 HA ASN A 76 2.487 4.414 12.804 1.00 0.00 H new ATOM 0 HB2 ASN A 76 5.207 5.665 12.189 1.00 0.00 H new ATOM 0 HB3 ASN A 76 4.731 4.990 13.734 1.00 0.00 H new ATOM 0 HD21 ASN A 76 4.349 1.676 11.671 1.00 0.00 H new ATOM 0 HD22 ASN A 76 3.098 2.824 12.161 1.00 0.00 H new ATOM 1225 N GLU A 77 2.982 7.568 12.023 1.00 0.00 N ATOM 1226 CA GLU A 77 2.639 8.933 12.406 1.00 0.00 C ATOM 1227 C GLU A 77 1.160 9.034 12.759 1.00 0.00 C ATOM 1228 O GLU A 77 0.779 9.744 13.690 1.00 0.00 O ATOM 1229 CB GLU A 77 2.952 9.889 11.251 1.00 0.00 C ATOM 1230 CG GLU A 77 4.463 9.941 11.017 1.00 0.00 C ATOM 1231 CD GLU A 77 5.154 10.600 12.207 1.00 0.00 C ATOM 1232 OE1 GLU A 77 4.488 11.327 12.924 1.00 0.00 O ATOM 1233 OE2 GLU A 77 6.339 10.372 12.380 1.00 0.00 O ATOM 0 H GLU A 77 3.440 7.482 11.116 1.00 0.00 H new ATOM 0 HA GLU A 77 3.230 9.206 13.280 1.00 0.00 H new ATOM 0 HB2 GLU A 77 2.446 9.557 10.345 1.00 0.00 H new ATOM 0 HB3 GLU A 77 2.576 10.886 11.480 1.00 0.00 H new ATOM 0 HG2 GLU A 77 4.852 8.933 10.873 1.00 0.00 H new ATOM 0 HG3 GLU A 77 4.679 10.499 10.106 1.00 0.00 H new ATOM 1240 N ALA A 78 0.328 8.320 12.010 1.00 0.00 N ATOM 1241 CA ALA A 78 -1.110 8.337 12.255 1.00 0.00 C ATOM 1242 C ALA A 78 -1.457 7.528 13.499 1.00 0.00 C ATOM 1243 O ALA A 78 -2.594 7.556 13.966 1.00 0.00 O ATOM 1244 CB ALA A 78 -1.855 7.771 11.048 1.00 0.00 C ATOM 0 H ALA A 78 0.621 7.726 11.234 1.00 0.00 H new ATOM 0 HA ALA A 78 -1.416 9.371 12.416 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -2.928 7.788 11.242 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -1.635 8.376 10.168 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -1.535 6.744 10.871 1.00 0.00 H new ATOM 1308 N ALA A 82 1.578 0.254 12.370 1.00 0.00 N ATOM 1309 CA ALA A 82 1.812 -0.500 11.137 1.00 0.00 C ATOM 1310 C ALA A 82 3.205 -1.119 11.149 1.00 0.00 C ATOM 1311 O ALA A 82 4.150 -0.537 11.682 1.00 0.00 O ATOM 1312 CB ALA A 82 1.664 0.431 9.923 1.00 0.00 C ATOM 0 HA ALA A 82 1.075 -1.301 11.070 1.00 0.00 H new ATOM 0 HB1 ALA A 82 1.839 -0.134 9.008 1.00 0.00 H new ATOM 0 HB2 ALA A 82 0.657 0.848 9.905 1.00 0.00 H new ATOM 0 HB3 ALA A 82 2.391 1.240 9.994 1.00 0.00 H new ATOM 1318 N ASN A 83 3.326 -2.301 10.552 1.00 0.00 N ATOM 1319 CA ASN A 83 4.612 -2.994 10.490 1.00 0.00 C ATOM 1320 C ASN A 83 4.706 -3.825 9.216 1.00 0.00 C ATOM 1321 O ASN A 83 3.693 -4.260 8.670 1.00 0.00 O ATOM 1322 CB ASN A 83 4.773 -3.898 11.716 1.00 0.00 C ATOM 1323 CG ASN A 83 3.474 -4.652 11.983 1.00 0.00 C ATOM 1324 OD1 ASN A 83 2.626 -4.839 11.008 1.00 0.00 O flip ATOM 1325 ND2 ASN A 83 3.223 -5.077 13.110 1.00 0.00 N flip ATOM 0 H ASN A 83 2.555 -2.798 10.106 1.00 0.00 H new ATOM 0 HA ASN A 83 5.411 -2.253 10.482 1.00 0.00 H new ATOM 0 HB2 ASN A 83 5.586 -4.605 11.552 1.00 0.00 H new ATOM 0 HB3 ASN A 83 5.041 -3.299 12.587 1.00 0.00 H new ATOM 0 HD21 ASN A 83 3.887 -4.930 13.870 1.00 0.00 H new ATOM 0 HD22 ASN A 83 2.351 -5.577 13.284 1.00 0.00 H new ATOM 1332 N VAL A 84 5.928 -4.041 8.748 1.00 0.00 N ATOM 1333 CA VAL A 84 6.151 -4.819 7.535 1.00 0.00 C ATOM 1334 C VAL A 84 5.933 -6.302 7.807 1.00 0.00 C ATOM 1335 O VAL A 84 6.275 -6.802 8.879 1.00 0.00 O ATOM 1336 CB VAL A 84 7.573 -4.596 7.022 1.00 0.00 C ATOM 1337 CG1 VAL A 84 7.805 -5.445 5.769 1.00 0.00 C ATOM 1338 CG2 VAL A 84 7.764 -3.120 6.678 1.00 0.00 C ATOM 0 H VAL A 84 6.779 -3.690 9.188 1.00 0.00 H new ATOM 0 HA VAL A 84 5.439 -4.489 6.778 1.00 0.00 H new ATOM 0 HB VAL A 84 8.286 -4.886 7.794 1.00 0.00 H new ATOM 0 HG11 VAL A 84 8.820 -5.285 5.404 1.00 0.00 H new ATOM 0 HG12 VAL A 84 7.669 -6.499 6.013 1.00 0.00 H new ATOM 0 HG13 VAL A 84 7.092 -5.156 4.997 1.00 0.00 H new ATOM 0 HG21 VAL A 84 8.778 -2.960 6.312 1.00 0.00 H new ATOM 0 HG22 VAL A 84 7.050 -2.831 5.907 1.00 0.00 H new ATOM 0 HG23 VAL A 84 7.600 -2.515 7.569 1.00 0.00 H new