USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 284 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 33 CYS SG : rot -138:sc= 0.572 USER MOD Set 1.2: A 50 HIS : no HE2:sc= -0.235 K(o=-1.6,f=-3.5) USER MOD Set 1.3: A 53 HIS : no HD1:sc= -1.92! C(o=-1.6!,f=-3.9!) USER MOD Set 2.1: A 30 ASN : amide:sc= -0.247 K(o=-2.3,f=-5.9!) USER MOD Set 2.2: A 31 MET CE :methyl -115:sc= -2.06! (180deg=-2.12!) USER MOD Set 3.1: A 21 CYS SG : rot -138:sc= 0.531 USER MOD Set 3.2: A 24 HIS : no HD1:sc= 0.203 K(o=1.1,f=-0.92) USER MOD Set 3.3: A 41 CYS SG : rot -110:sc= 0.212 USER MOD Set 3.4: A 44 CYS SG : rot 113:sc= 0.156 USER MOD Single : A 20 THR OG1 : rot -36:sc= 0.142 USER MOD Single : A 26 ASN : amide:sc=-0.00804 K(o=-0.008,f=-0.53) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -85:sc= 0.0581 USER MOD Single : A 38 GLN : amide:sc= -0.817 K(o=-0.82,f=-2.3!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= -0.257 X(o=-0.26,f=-0.56) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 253 N THR A 20 -9.536 -9.271 -11.532 1.00 0.00 N ATOM 254 CA THR A 20 -9.664 -7.851 -11.231 1.00 0.00 C ATOM 255 C THR A 20 -8.645 -7.417 -10.184 1.00 0.00 C ATOM 256 O THR A 20 -7.845 -8.223 -9.709 1.00 0.00 O ATOM 257 CB THR A 20 -11.079 -7.509 -10.727 1.00 0.00 C ATOM 258 OG1 THR A 20 -11.428 -8.363 -9.632 1.00 0.00 O ATOM 259 CG2 THR A 20 -12.102 -7.660 -11.842 1.00 0.00 C ATOM 0 HA THR A 20 -9.477 -7.313 -12.160 1.00 0.00 H new ATOM 0 HB THR A 20 -11.081 -6.471 -10.393 1.00 0.00 H new ATOM 0 HG1 THR A 20 -11.055 -9.257 -9.782 1.00 0.00 H new ATOM 0 HG21 THR A 20 -13.093 -7.413 -11.462 1.00 0.00 H new ATOM 0 HG22 THR A 20 -11.849 -6.987 -12.661 1.00 0.00 H new ATOM 0 HG23 THR A 20 -12.098 -8.688 -12.203 1.00 0.00 H new ATOM 267 N CYS A 21 -8.678 -6.137 -9.827 1.00 0.00 N ATOM 268 CA CYS A 21 -7.758 -5.595 -8.836 1.00 0.00 C ATOM 269 C CYS A 21 -8.260 -5.867 -7.421 1.00 0.00 C ATOM 270 O CYS A 21 -9.466 -5.868 -7.167 1.00 0.00 O ATOM 271 CB CYS A 21 -7.579 -4.090 -9.044 1.00 0.00 C ATOM 272 SG CYS A 21 -6.788 -3.234 -7.644 1.00 0.00 S ATOM 0 H CYS A 21 -9.333 -5.456 -10.210 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.795 -6.090 -8.963 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.981 -3.927 -9.940 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.555 -3.641 -9.226 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.401 -2.109 -7.421 1.00 0.00 H new ATOM 277 N LEU A 22 -7.328 -6.097 -6.502 1.00 0.00 N ATOM 278 CA LEU A 22 -7.675 -6.370 -5.112 1.00 0.00 C ATOM 279 C LEU A 22 -8.581 -5.278 -4.552 1.00 0.00 C ATOM 280 O LEU A 22 -9.737 -5.530 -4.213 1.00 0.00 O ATOM 281 CB LEU A 22 -6.408 -6.484 -4.262 1.00 0.00 C ATOM 282 CG LEU A 22 -5.518 -7.695 -4.543 1.00 0.00 C ATOM 283 CD1 LEU A 22 -4.169 -7.535 -3.860 1.00 0.00 C ATOM 284 CD2 LEU A 22 -6.201 -8.976 -4.085 1.00 0.00 C ATOM 0 H LEU A 22 -6.326 -6.100 -6.695 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.214 -7.317 -5.077 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.815 -5.581 -4.407 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.700 -6.509 -3.212 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.353 -7.759 -5.618 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.549 -8.406 -4.071 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.675 -6.639 -4.235 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.315 -7.445 -2.783 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.553 -9.828 -4.293 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.396 -8.921 -3.014 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.143 -9.097 -4.620 1.00 0.00 H new ATOM 296 N ASP A 23 -8.048 -4.065 -4.459 1.00 0.00 N ATOM 297 CA ASP A 23 -8.809 -2.933 -3.943 1.00 0.00 C ATOM 298 C ASP A 23 -10.075 -2.711 -4.763 1.00 0.00 C ATOM 299 O ASP A 23 -11.159 -2.514 -4.211 1.00 0.00 O ATOM 300 CB ASP A 23 -7.950 -1.667 -3.954 1.00 0.00 C ATOM 301 CG ASP A 23 -7.002 -1.600 -2.774 1.00 0.00 C ATOM 302 OD1 ASP A 23 -6.082 -2.442 -2.704 1.00 0.00 O ATOM 303 OD2 ASP A 23 -7.179 -0.707 -1.919 1.00 0.00 O ATOM 0 H ASP A 23 -7.092 -3.840 -4.734 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.098 -3.158 -2.916 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.376 -1.629 -4.880 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.599 -0.791 -3.945 1.00 0.00 H new ATOM 308 N HIS A 24 -9.932 -2.742 -6.085 1.00 0.00 N ATOM 309 CA HIS A 24 -11.065 -2.543 -6.981 1.00 0.00 C ATOM 310 C HIS A 24 -11.380 -3.823 -7.751 1.00 0.00 C ATOM 311 O HIS A 24 -10.611 -4.243 -8.615 1.00 0.00 O ATOM 312 CB HIS A 24 -10.775 -1.405 -7.960 1.00 0.00 C ATOM 313 CG HIS A 24 -10.053 -0.250 -7.337 1.00 0.00 C ATOM 314 ND1 HIS A 24 -8.683 -0.213 -7.185 1.00 0.00 N ATOM 315 CD2 HIS A 24 -10.517 0.915 -6.829 1.00 0.00 C ATOM 316 CE1 HIS A 24 -8.336 0.923 -6.608 1.00 0.00 C ATOM 317 NE2 HIS A 24 -9.431 1.627 -6.382 1.00 0.00 N ATOM 0 H HIS A 24 -9.043 -2.903 -6.558 1.00 0.00 H new ATOM 0 HA HIS A 24 -11.933 -2.280 -6.376 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.180 -1.791 -8.788 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.716 -1.051 -8.382 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.550 1.227 -6.783 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.329 1.225 -6.363 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -9.464 2.549 -5.947 1.00 0.00 H new ATOM 325 N GLU A 25 -12.514 -4.437 -7.429 1.00 0.00 N ATOM 326 CA GLU A 25 -12.928 -5.670 -8.090 1.00 0.00 C ATOM 327 C GLU A 25 -13.679 -5.368 -9.383 1.00 0.00 C ATOM 328 O GLU A 25 -14.547 -6.132 -9.802 1.00 0.00 O ATOM 329 CB GLU A 25 -13.811 -6.502 -7.157 1.00 0.00 C ATOM 330 CG GLU A 25 -15.083 -5.791 -6.727 1.00 0.00 C ATOM 331 CD GLU A 25 -14.900 -4.986 -5.456 1.00 0.00 C ATOM 332 OE1 GLU A 25 -14.201 -5.470 -4.541 1.00 0.00 O ATOM 333 OE2 GLU A 25 -15.455 -3.870 -5.376 1.00 0.00 O ATOM 0 H GLU A 25 -13.162 -4.102 -6.716 1.00 0.00 H new ATOM 0 HA GLU A 25 -12.032 -6.240 -8.335 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -14.077 -7.433 -7.657 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -13.237 -6.769 -6.270 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -15.413 -5.129 -7.528 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -15.873 -6.527 -6.576 1.00 0.00 H new ATOM 340 N ASN A 26 -13.338 -4.247 -10.011 1.00 0.00 N ATOM 341 CA ASN A 26 -13.981 -3.842 -11.256 1.00 0.00 C ATOM 342 C ASN A 26 -12.941 -3.533 -12.329 1.00 0.00 C ATOM 343 O ASN A 26 -13.115 -3.885 -13.495 1.00 0.00 O ATOM 344 CB ASN A 26 -14.868 -2.618 -11.022 1.00 0.00 C ATOM 345 CG ASN A 26 -16.113 -2.951 -10.223 1.00 0.00 C ATOM 346 OD1 ASN A 26 -16.751 -3.980 -10.446 1.00 0.00 O ATOM 347 ND2 ASN A 26 -16.466 -2.078 -9.286 1.00 0.00 N ATOM 0 H ASN A 26 -12.620 -3.603 -9.678 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.600 -4.670 -11.602 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.296 -1.853 -10.497 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.159 -2.194 -11.983 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.295 -2.248 -8.717 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -15.908 -1.238 -9.135 1.00 0.00 H new ATOM 354 N GLU A 27 -11.859 -2.874 -11.924 1.00 0.00 N ATOM 355 CA GLU A 27 -10.792 -2.517 -12.852 1.00 0.00 C ATOM 356 C GLU A 27 -9.707 -3.590 -12.870 1.00 0.00 C ATOM 357 O GLU A 27 -9.198 -3.993 -11.824 1.00 0.00 O ATOM 358 CB GLU A 27 -10.183 -1.167 -12.468 1.00 0.00 C ATOM 359 CG GLU A 27 -11.169 -0.013 -12.538 1.00 0.00 C ATOM 360 CD GLU A 27 -11.206 0.642 -13.905 1.00 0.00 C ATOM 361 OE1 GLU A 27 -10.369 1.533 -14.159 1.00 0.00 O ATOM 362 OE2 GLU A 27 -12.072 0.262 -14.721 1.00 0.00 O ATOM 0 H GLU A 27 -11.699 -2.577 -10.961 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.223 -2.442 -13.851 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.784 -1.232 -11.456 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.342 -0.956 -13.129 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.166 -0.376 -12.286 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.903 0.733 -11.789 1.00 0.00 H new ATOM 369 N LYS A 28 -9.357 -4.049 -14.067 1.00 0.00 N ATOM 370 CA LYS A 28 -8.332 -5.074 -14.225 1.00 0.00 C ATOM 371 C LYS A 28 -6.936 -4.472 -14.101 1.00 0.00 C ATOM 372 O LYS A 28 -6.632 -3.451 -14.719 1.00 0.00 O ATOM 373 CB LYS A 28 -8.481 -5.769 -15.580 1.00 0.00 C ATOM 374 CG LYS A 28 -9.565 -6.832 -15.603 1.00 0.00 C ATOM 375 CD LYS A 28 -9.537 -7.629 -16.896 1.00 0.00 C ATOM 376 CE LYS A 28 -10.918 -8.157 -17.255 1.00 0.00 C ATOM 377 NZ LYS A 28 -10.979 -8.637 -18.663 1.00 0.00 N ATOM 0 H LYS A 28 -9.769 -3.727 -14.943 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.463 -5.809 -13.430 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.702 -5.020 -16.340 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.529 -6.227 -15.851 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.433 -7.506 -14.756 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.541 -6.360 -15.486 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.165 -7.000 -17.705 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.842 -8.463 -16.796 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.181 -8.973 -16.581 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.658 -7.370 -17.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.936 -8.989 -18.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.752 -7.853 -19.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.291 -9.405 -18.798 1.00 0.00 H new ATOM 391 N VAL A 29 -6.090 -5.111 -13.299 1.00 0.00 N ATOM 392 CA VAL A 29 -4.725 -4.639 -13.097 1.00 0.00 C ATOM 393 C VAL A 29 -3.995 -4.482 -14.426 1.00 0.00 C ATOM 394 O VAL A 29 -3.828 -5.446 -15.171 1.00 0.00 O ATOM 395 CB VAL A 29 -3.927 -5.600 -12.196 1.00 0.00 C ATOM 396 CG1 VAL A 29 -4.135 -5.254 -10.729 1.00 0.00 C ATOM 397 CG2 VAL A 29 -4.324 -7.043 -12.473 1.00 0.00 C ATOM 0 H VAL A 29 -6.326 -5.956 -12.779 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.795 -3.667 -12.608 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.867 -5.488 -12.424 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.563 -5.944 -10.108 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -3.797 -4.234 -10.544 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.194 -5.336 -10.482 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.750 -7.708 -11.828 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.388 -7.172 -12.274 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.118 -7.283 -13.516 1.00 0.00 H new ATOM 407 N ASN A 30 -3.561 -3.260 -14.715 1.00 0.00 N ATOM 408 CA ASN A 30 -2.848 -2.976 -15.955 1.00 0.00 C ATOM 409 C ASN A 30 -1.573 -2.184 -15.681 1.00 0.00 C ATOM 410 O ASN A 30 -1.141 -1.379 -16.505 1.00 0.00 O ATOM 411 CB ASN A 30 -3.747 -2.198 -16.918 1.00 0.00 C ATOM 412 CG ASN A 30 -3.961 -0.763 -16.478 1.00 0.00 C ATOM 413 OD1 ASN A 30 -3.864 -0.444 -15.293 1.00 0.00 O ATOM 414 ND2 ASN A 30 -4.253 0.112 -17.434 1.00 0.00 N ATOM 0 H ASN A 30 -3.690 -2.451 -14.108 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.573 -3.927 -16.412 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.303 -2.207 -17.913 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.712 -2.699 -16.995 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.407 1.092 -17.198 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.323 -0.197 -18.404 1.00 0.00 H new ATOM 421 N MET A 31 -0.976 -2.420 -14.517 1.00 0.00 N ATOM 422 CA MET A 31 0.251 -1.730 -14.135 1.00 0.00 C ATOM 423 C MET A 31 1.008 -2.517 -13.070 1.00 0.00 C ATOM 424 O MET A 31 0.452 -3.415 -12.435 1.00 0.00 O ATOM 425 CB MET A 31 -0.068 -0.326 -13.617 1.00 0.00 C ATOM 426 CG MET A 31 -0.072 0.736 -14.705 1.00 0.00 C ATOM 427 SD MET A 31 -0.342 2.395 -14.053 1.00 0.00 S ATOM 428 CE MET A 31 -2.128 2.421 -13.919 1.00 0.00 C ATOM 0 H MET A 31 -1.321 -3.083 -13.823 1.00 0.00 H new ATOM 0 HA MET A 31 0.883 -1.648 -15.020 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.043 -0.340 -13.130 1.00 0.00 H new ATOM 0 HB3 MET A 31 0.664 -0.053 -12.857 1.00 0.00 H new ATOM 0 HG2 MET A 31 0.879 0.709 -15.237 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.851 0.504 -15.431 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.534 3.163 -14.606 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.526 1.438 -14.170 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.413 2.678 -12.899 1.00 0.00 H new ATOM 438 N TYR A 32 2.277 -2.176 -12.879 1.00 0.00 N ATOM 439 CA TYR A 32 3.111 -2.853 -11.893 1.00 0.00 C ATOM 440 C TYR A 32 3.821 -1.845 -10.995 1.00 0.00 C ATOM 441 O TYR A 32 4.819 -1.241 -11.387 1.00 0.00 O ATOM 442 CB TYR A 32 4.140 -3.745 -12.589 1.00 0.00 C ATOM 443 CG TYR A 32 5.332 -4.085 -11.723 1.00 0.00 C ATOM 444 CD1 TYR A 32 5.164 -4.682 -10.480 1.00 0.00 C ATOM 445 CD2 TYR A 32 6.625 -3.810 -12.148 1.00 0.00 C ATOM 446 CE1 TYR A 32 6.249 -4.994 -9.684 1.00 0.00 C ATOM 447 CE2 TYR A 32 7.717 -4.119 -11.360 1.00 0.00 C ATOM 448 CZ TYR A 32 7.524 -4.711 -10.129 1.00 0.00 C ATOM 449 OH TYR A 32 8.609 -5.020 -9.341 1.00 0.00 O ATOM 0 H TYR A 32 2.751 -1.434 -13.394 1.00 0.00 H new ATOM 0 HA TYR A 32 2.463 -3.473 -11.273 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.654 -4.669 -12.903 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.489 -3.246 -13.493 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.167 -4.906 -10.130 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.780 -3.347 -13.111 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.100 -5.457 -8.719 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.716 -3.898 -11.706 1.00 0.00 H new ATOM 0 HH TYR A 32 9.433 -4.757 -9.801 1.00 0.00 H new ATOM 459 N CYS A 33 3.298 -1.668 -9.786 1.00 0.00 N ATOM 460 CA CYS A 33 3.879 -0.733 -8.830 1.00 0.00 C ATOM 461 C CYS A 33 5.246 -1.219 -8.357 1.00 0.00 C ATOM 462 O CYS A 33 5.346 -2.006 -7.416 1.00 0.00 O ATOM 463 CB CYS A 33 2.947 -0.553 -7.630 1.00 0.00 C ATOM 464 SG CYS A 33 3.535 0.664 -6.408 1.00 0.00 S ATOM 0 H CYS A 33 2.472 -2.160 -9.445 1.00 0.00 H new ATOM 0 HA CYS A 33 4.006 0.227 -9.330 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.965 -0.246 -7.989 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.819 -1.516 -7.135 1.00 0.00 H new ATOM 0 HG CYS A 33 3.338 0.204 -5.208 1.00 0.00 H new ATOM 469 N VAL A 34 6.298 -0.744 -9.017 1.00 0.00 N ATOM 470 CA VAL A 34 7.659 -1.128 -8.664 1.00 0.00 C ATOM 471 C VAL A 34 7.965 -0.793 -7.209 1.00 0.00 C ATOM 472 O VAL A 34 8.560 -1.594 -6.488 1.00 0.00 O ATOM 473 CB VAL A 34 8.692 -0.429 -9.568 1.00 0.00 C ATOM 474 CG1 VAL A 34 10.106 -0.796 -9.146 1.00 0.00 C ATOM 475 CG2 VAL A 34 8.452 -0.789 -11.027 1.00 0.00 C ATOM 0 H VAL A 34 6.233 -0.092 -9.799 1.00 0.00 H new ATOM 0 HA VAL A 34 7.731 -2.206 -8.809 1.00 0.00 H new ATOM 0 HB VAL A 34 8.574 0.649 -9.459 1.00 0.00 H new ATOM 0 HG11 VAL A 34 10.822 -0.293 -9.796 1.00 0.00 H new ATOM 0 HG12 VAL A 34 10.270 -0.484 -8.115 1.00 0.00 H new ATOM 0 HG13 VAL A 34 10.241 -1.875 -9.224 1.00 0.00 H new ATOM 0 HG21 VAL A 34 9.190 -0.287 -11.652 1.00 0.00 H new ATOM 0 HG22 VAL A 34 8.542 -1.868 -11.155 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.452 -0.471 -11.320 1.00 0.00 H new ATOM 485 N SER A 35 7.554 0.397 -6.782 1.00 0.00 N ATOM 486 CA SER A 35 7.787 0.841 -5.413 1.00 0.00 C ATOM 487 C SER A 35 7.539 -0.294 -4.424 1.00 0.00 C ATOM 488 O SER A 35 8.441 -0.703 -3.693 1.00 0.00 O ATOM 489 CB SER A 35 6.884 2.030 -5.079 1.00 0.00 C ATOM 490 OG SER A 35 6.867 2.281 -3.684 1.00 0.00 O ATOM 0 H SER A 35 7.058 1.071 -7.365 1.00 0.00 H new ATOM 0 HA SER A 35 8.829 1.151 -5.330 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.235 2.917 -5.607 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.871 1.831 -5.428 1.00 0.00 H new ATOM 0 HG SER A 35 6.199 1.706 -3.256 1.00 0.00 H new ATOM 496 N ASP A 36 6.310 -0.799 -4.409 1.00 0.00 N ATOM 497 CA ASP A 36 5.942 -1.888 -3.512 1.00 0.00 C ATOM 498 C ASP A 36 5.894 -3.216 -4.261 1.00 0.00 C ATOM 499 O ASP A 36 5.358 -4.204 -3.759 1.00 0.00 O ATOM 500 CB ASP A 36 4.586 -1.606 -2.863 1.00 0.00 C ATOM 501 CG ASP A 36 4.342 -0.124 -2.653 1.00 0.00 C ATOM 502 OD1 ASP A 36 5.011 0.470 -1.782 1.00 0.00 O ATOM 503 OD2 ASP A 36 3.481 0.441 -3.360 1.00 0.00 O ATOM 0 H ASP A 36 5.552 -0.471 -5.008 1.00 0.00 H new ATOM 0 HA ASP A 36 6.702 -1.957 -2.734 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.794 -2.017 -3.490 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.532 -2.120 -1.903 1.00 0.00 H new ATOM 508 N ASP A 37 6.457 -3.232 -5.464 1.00 0.00 N ATOM 509 CA ASP A 37 6.479 -4.439 -6.282 1.00 0.00 C ATOM 510 C ASP A 37 5.155 -5.190 -6.178 1.00 0.00 C ATOM 511 O ASP A 37 5.130 -6.379 -5.863 1.00 0.00 O ATOM 512 CB ASP A 37 7.632 -5.349 -5.856 1.00 0.00 C ATOM 513 CG ASP A 37 7.590 -5.682 -4.377 1.00 0.00 C ATOM 514 OD1 ASP A 37 7.844 -4.774 -3.558 1.00 0.00 O ATOM 515 OD2 ASP A 37 7.303 -6.849 -4.039 1.00 0.00 O ATOM 0 H ASP A 37 6.904 -2.423 -5.894 1.00 0.00 H new ATOM 0 HA ASP A 37 6.627 -4.142 -7.320 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.596 -6.272 -6.435 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.580 -4.864 -6.090 1.00 0.00 H new ATOM 520 N GLN A 38 4.059 -4.487 -6.444 1.00 0.00 N ATOM 521 CA GLN A 38 2.732 -5.088 -6.378 1.00 0.00 C ATOM 522 C GLN A 38 1.910 -4.728 -7.611 1.00 0.00 C ATOM 523 O GLN A 38 2.115 -3.679 -8.223 1.00 0.00 O ATOM 524 CB GLN A 38 2.004 -4.630 -5.113 1.00 0.00 C ATOM 525 CG GLN A 38 1.020 -5.654 -4.573 1.00 0.00 C ATOM 526 CD GLN A 38 1.699 -6.926 -4.105 1.00 0.00 C ATOM 527 OE1 GLN A 38 2.120 -7.753 -4.914 1.00 0.00 O ATOM 528 NE2 GLN A 38 1.810 -7.089 -2.792 1.00 0.00 N ATOM 0 H GLN A 38 4.064 -3.502 -6.707 1.00 0.00 H new ATOM 0 HA GLN A 38 2.852 -6.171 -6.347 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.740 -4.404 -4.342 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.471 -3.703 -5.326 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.465 -5.216 -3.743 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.294 -5.898 -5.348 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.447 -6.378 -2.157 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.258 -7.925 -2.418 1.00 0.00 H new ATOM 537 N LEU A 39 0.979 -5.605 -7.971 1.00 0.00 N ATOM 538 CA LEU A 39 0.125 -5.380 -9.132 1.00 0.00 C ATOM 539 C LEU A 39 -1.042 -4.463 -8.781 1.00 0.00 C ATOM 540 O LEU A 39 -1.811 -4.746 -7.861 1.00 0.00 O ATOM 541 CB LEU A 39 -0.402 -6.713 -9.668 1.00 0.00 C ATOM 542 CG LEU A 39 0.656 -7.759 -10.023 1.00 0.00 C ATOM 543 CD1 LEU A 39 0.016 -9.128 -10.191 1.00 0.00 C ATOM 544 CD2 LEU A 39 1.400 -7.357 -11.288 1.00 0.00 C ATOM 0 H LEU A 39 0.796 -6.478 -7.476 1.00 0.00 H new ATOM 0 HA LEU A 39 0.723 -4.896 -9.904 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.072 -7.142 -8.923 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.000 -6.513 -10.557 1.00 0.00 H new ATOM 0 HG LEU A 39 1.375 -7.814 -9.205 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.783 -9.860 -10.443 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.471 -9.419 -9.260 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.724 -9.088 -10.990 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.149 -8.113 -11.525 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.694 -7.273 -12.114 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.891 -6.396 -11.132 1.00 0.00 H new ATOM 556 N ILE A 40 -1.169 -3.366 -9.519 1.00 0.00 N ATOM 557 CA ILE A 40 -2.244 -2.410 -9.287 1.00 0.00 C ATOM 558 C ILE A 40 -2.975 -2.079 -10.584 1.00 0.00 C ATOM 559 O ILE A 40 -2.557 -2.490 -11.667 1.00 0.00 O ATOM 560 CB ILE A 40 -1.714 -1.106 -8.663 1.00 0.00 C ATOM 561 CG1 ILE A 40 -0.826 -0.361 -9.662 1.00 0.00 C ATOM 562 CG2 ILE A 40 -0.945 -1.406 -7.385 1.00 0.00 C ATOM 563 CD1 ILE A 40 -0.848 1.141 -9.486 1.00 0.00 C ATOM 0 H ILE A 40 -0.541 -3.117 -10.283 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.938 -2.880 -8.591 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.562 -0.469 -8.414 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.200 -0.716 -9.559 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.148 -0.605 -10.674 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.576 -0.475 -6.955 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.604 -1.899 -6.671 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.103 -2.059 -7.612 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.196 1.604 -10.227 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.866 1.508 -9.618 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.498 1.395 -8.486 1.00 0.00 H new ATOM 575 N CYS A 41 -4.067 -1.331 -10.467 1.00 0.00 N ATOM 576 CA CYS A 41 -4.856 -0.942 -11.630 1.00 0.00 C ATOM 577 C CYS A 41 -4.744 0.558 -11.886 1.00 0.00 C ATOM 578 O CYS A 41 -3.992 1.259 -11.210 1.00 0.00 O ATOM 579 CB CYS A 41 -6.323 -1.328 -11.429 1.00 0.00 C ATOM 580 SG CYS A 41 -7.211 -0.278 -10.234 1.00 0.00 S ATOM 0 H CYS A 41 -4.426 -0.982 -9.578 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.463 -1.471 -12.498 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.835 -1.280 -12.390 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.372 -2.364 -11.093 1.00 0.00 H new ATOM 0 HG CYS A 41 -7.467 -0.964 -9.160 1.00 0.00 H new ATOM 585 N ALA A 42 -5.497 1.043 -12.868 1.00 0.00 N ATOM 586 CA ALA A 42 -5.484 2.459 -13.213 1.00 0.00 C ATOM 587 C ALA A 42 -5.877 3.319 -12.016 1.00 0.00 C ATOM 588 O ALA A 42 -5.142 4.226 -11.623 1.00 0.00 O ATOM 589 CB ALA A 42 -6.417 2.725 -14.385 1.00 0.00 C ATOM 0 H ALA A 42 -6.124 0.476 -13.439 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.468 2.728 -13.503 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.397 3.786 -14.632 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.091 2.145 -15.249 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.432 2.434 -14.115 1.00 0.00 H new ATOM 595 N LEU A 43 -7.038 3.029 -11.440 1.00 0.00 N ATOM 596 CA LEU A 43 -7.529 3.776 -10.288 1.00 0.00 C ATOM 597 C LEU A 43 -6.486 3.808 -9.175 1.00 0.00 C ATOM 598 O LEU A 43 -6.191 4.865 -8.616 1.00 0.00 O ATOM 599 CB LEU A 43 -8.827 3.156 -9.768 1.00 0.00 C ATOM 600 CG LEU A 43 -10.082 3.429 -10.599 1.00 0.00 C ATOM 601 CD1 LEU A 43 -11.231 2.548 -10.135 1.00 0.00 C ATOM 602 CD2 LEU A 43 -10.467 4.899 -10.516 1.00 0.00 C ATOM 0 H LEU A 43 -7.657 2.281 -11.752 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.725 4.800 -10.607 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.689 2.077 -9.699 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -9.000 3.520 -8.755 1.00 0.00 H new ATOM 0 HG LEU A 43 -9.865 3.189 -11.640 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -12.115 2.756 -10.737 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -10.954 1.500 -10.247 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.449 2.756 -9.087 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.362 5.075 -11.113 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -10.665 5.165 -9.478 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -9.650 5.511 -10.898 1.00 0.00 H new ATOM 614 N CYS A 44 -5.929 2.644 -8.860 1.00 0.00 N ATOM 615 CA CYS A 44 -4.917 2.537 -7.816 1.00 0.00 C ATOM 616 C CYS A 44 -3.899 3.668 -7.928 1.00 0.00 C ATOM 617 O CYS A 44 -3.368 4.143 -6.923 1.00 0.00 O ATOM 618 CB CYS A 44 -4.206 1.185 -7.902 1.00 0.00 C ATOM 619 SG CYS A 44 -5.026 -0.147 -6.969 1.00 0.00 S ATOM 0 H CYS A 44 -6.162 1.760 -9.313 1.00 0.00 H new ATOM 0 HA CYS A 44 -5.417 2.616 -6.851 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.135 0.890 -8.949 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.187 1.298 -7.533 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.501 -1.029 -7.798 1.00 0.00 H new ATOM 624 N LYS A 45 -3.631 4.096 -9.157 1.00 0.00 N ATOM 625 CA LYS A 45 -2.678 5.172 -9.402 1.00 0.00 C ATOM 626 C LYS A 45 -3.391 6.517 -9.506 1.00 0.00 C ATOM 627 O LYS A 45 -3.058 7.463 -8.791 1.00 0.00 O ATOM 628 CB LYS A 45 -1.890 4.900 -10.686 1.00 0.00 C ATOM 629 CG LYS A 45 -0.486 5.480 -10.672 1.00 0.00 C ATOM 630 CD LYS A 45 -0.463 6.896 -11.224 1.00 0.00 C ATOM 631 CE LYS A 45 -0.453 6.902 -12.745 1.00 0.00 C ATOM 632 NZ LYS A 45 -0.917 8.204 -13.297 1.00 0.00 N ATOM 0 H LYS A 45 -4.061 3.714 -9.999 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.987 5.211 -8.560 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.828 3.823 -10.843 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.437 5.314 -11.533 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -0.101 5.480 -9.652 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.176 4.847 -11.263 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.334 7.442 -10.863 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.418 7.419 -10.851 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.556 6.695 -13.102 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.093 6.101 -13.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.896 8.168 -14.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.889 8.390 -12.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.291 8.965 -12.964 1.00 0.00 H new ATOM 646 N LEU A 46 -4.372 6.594 -10.398 1.00 0.00 N ATOM 647 CA LEU A 46 -5.133 7.823 -10.593 1.00 0.00 C ATOM 648 C LEU A 46 -5.394 8.519 -9.262 1.00 0.00 C ATOM 649 O LEU A 46 -4.991 9.665 -9.058 1.00 0.00 O ATOM 650 CB LEU A 46 -6.460 7.519 -11.292 1.00 0.00 C ATOM 651 CG LEU A 46 -6.434 7.541 -12.820 1.00 0.00 C ATOM 652 CD1 LEU A 46 -5.396 6.565 -13.351 1.00 0.00 C ATOM 653 CD2 LEU A 46 -7.811 7.217 -13.382 1.00 0.00 C ATOM 0 H LEU A 46 -4.659 5.820 -10.998 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.543 8.491 -11.221 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.801 6.536 -10.969 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.201 8.242 -10.951 1.00 0.00 H new ATOM 0 HG LEU A 46 -6.158 8.544 -13.145 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.392 6.595 -14.441 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -4.411 6.843 -12.977 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.640 5.557 -13.017 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -7.773 7.237 -14.471 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.116 6.225 -13.048 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.531 7.956 -13.030 1.00 0.00 H new ATOM 665 N VAL A 47 -6.070 7.819 -8.356 1.00 0.00 N ATOM 666 CA VAL A 47 -6.382 8.369 -7.042 1.00 0.00 C ATOM 667 C VAL A 47 -5.897 7.445 -5.931 1.00 0.00 C ATOM 668 O VAL A 47 -5.531 7.899 -4.847 1.00 0.00 O ATOM 669 CB VAL A 47 -7.895 8.602 -6.876 1.00 0.00 C ATOM 670 CG1 VAL A 47 -8.385 9.651 -7.863 1.00 0.00 C ATOM 671 CG2 VAL A 47 -8.657 7.297 -7.050 1.00 0.00 C ATOM 0 H VAL A 47 -6.412 6.870 -8.508 1.00 0.00 H new ATOM 0 HA VAL A 47 -5.864 9.325 -6.968 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.080 8.972 -5.868 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.456 9.802 -7.731 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -7.861 10.590 -7.686 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.189 9.313 -8.881 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -9.725 7.480 -6.929 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -8.468 6.895 -8.045 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -8.325 6.579 -6.300 1.00 0.00 H new ATOM 681 N GLY A 48 -5.895 6.144 -6.208 1.00 0.00 N ATOM 682 CA GLY A 48 -5.452 5.176 -5.221 1.00 0.00 C ATOM 683 C GLY A 48 -4.216 5.635 -4.474 1.00 0.00 C ATOM 684 O GLY A 48 -3.485 6.507 -4.944 1.00 0.00 O ATOM 0 H GLY A 48 -6.192 5.744 -7.098 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -6.257 4.994 -4.509 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -5.243 4.227 -5.715 1.00 0.00 H new ATOM 688 N ARG A 49 -3.981 5.047 -3.305 1.00 0.00 N ATOM 689 CA ARG A 49 -2.827 5.403 -2.489 1.00 0.00 C ATOM 690 C ARG A 49 -1.567 5.504 -3.344 1.00 0.00 C ATOM 691 O ARG A 49 -0.610 6.189 -2.980 1.00 0.00 O ATOM 692 CB ARG A 49 -2.621 4.369 -1.380 1.00 0.00 C ATOM 693 CG ARG A 49 -1.951 4.934 -0.138 1.00 0.00 C ATOM 694 CD ARG A 49 -1.226 3.850 0.645 1.00 0.00 C ATOM 695 NE ARG A 49 -2.126 3.130 1.544 1.00 0.00 N ATOM 696 CZ ARG A 49 -1.880 1.910 2.006 1.00 0.00 C ATOM 697 NH1 ARG A 49 -0.769 1.276 1.657 1.00 0.00 N ATOM 698 NH2 ARG A 49 -2.747 1.321 2.820 1.00 0.00 N ATOM 0 H ARG A 49 -4.575 4.322 -2.902 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.019 6.377 -2.038 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -3.588 3.949 -1.102 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.017 3.549 -1.767 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.243 5.711 -0.427 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.700 5.405 0.499 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.768 3.146 -0.050 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.418 4.299 1.223 1.00 0.00 H new ATOM 0 HE ARG A 49 -2.990 3.590 1.832 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -0.100 1.726 1.032 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -0.583 0.339 2.014 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -3.603 1.806 3.091 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -2.558 0.384 3.175 1.00 0.00 H new ATOM 712 N HIS A 50 -1.574 4.817 -4.482 1.00 0.00 N ATOM 713 CA HIS A 50 -0.432 4.830 -5.390 1.00 0.00 C ATOM 714 C HIS A 50 -0.444 6.083 -6.261 1.00 0.00 C ATOM 715 O HIS A 50 -0.246 6.009 -7.474 1.00 0.00 O ATOM 716 CB HIS A 50 -0.440 3.581 -6.271 1.00 0.00 C ATOM 717 CG HIS A 50 -0.708 2.316 -5.516 1.00 0.00 C ATOM 718 ND1 HIS A 50 0.295 1.503 -5.031 1.00 0.00 N ATOM 719 CD2 HIS A 50 -1.873 1.727 -5.160 1.00 0.00 C ATOM 720 CE1 HIS A 50 -0.243 0.467 -4.412 1.00 0.00 C ATOM 721 NE2 HIS A 50 -1.557 0.579 -4.475 1.00 0.00 N ATOM 0 H HIS A 50 -2.357 4.245 -4.797 1.00 0.00 H new ATOM 0 HA HIS A 50 0.478 4.836 -4.790 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.197 3.699 -7.047 1.00 0.00 H new ATOM 0 HB3 HIS A 50 0.523 3.496 -6.775 1.00 0.00 H new ATOM 0 HD1 HIS A 50 1.295 1.675 -5.134 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.867 2.092 -5.375 1.00 0.00 H new ATOM 0 HE1 HIS A 50 0.300 -0.336 -3.935 1.00 0.00 H new ATOM 729 N ARG A 51 -0.680 7.231 -5.635 1.00 0.00 N ATOM 730 CA ARG A 51 -0.720 8.499 -6.353 1.00 0.00 C ATOM 731 C ARG A 51 0.613 8.775 -7.043 1.00 0.00 C ATOM 732 O ARG A 51 0.696 8.790 -8.272 1.00 0.00 O ATOM 733 CB ARG A 51 -1.057 9.642 -5.395 1.00 0.00 C ATOM 734 CG ARG A 51 -2.547 9.911 -5.267 1.00 0.00 C ATOM 735 CD ARG A 51 -3.046 10.822 -6.378 1.00 0.00 C ATOM 736 NE ARG A 51 -2.691 12.219 -6.141 1.00 0.00 N ATOM 737 CZ ARG A 51 -2.597 13.127 -7.106 1.00 0.00 C ATOM 738 NH1 ARG A 51 -2.831 12.787 -8.366 1.00 0.00 N ATOM 739 NH2 ARG A 51 -2.269 14.379 -6.812 1.00 0.00 N ATOM 0 H ARG A 51 -0.846 7.309 -4.632 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.497 8.432 -7.115 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -0.653 9.410 -4.410 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.561 10.550 -5.738 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -3.092 8.967 -5.296 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.753 10.369 -4.299 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.625 10.497 -7.330 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -4.129 10.732 -6.461 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.505 12.513 -5.182 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -3.084 11.826 -8.596 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -2.758 13.486 -9.105 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -2.089 14.645 -5.844 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -2.197 15.075 -7.554 1.00 0.00 H new ATOM 753 N ASP A 52 1.652 8.993 -6.245 1.00 0.00 N ATOM 754 CA ASP A 52 2.981 9.268 -6.779 1.00 0.00 C ATOM 755 C ASP A 52 3.887 8.049 -6.637 1.00 0.00 C ATOM 756 O ASP A 52 5.049 8.168 -6.246 1.00 0.00 O ATOM 757 CB ASP A 52 3.603 10.468 -6.062 1.00 0.00 C ATOM 758 CG ASP A 52 4.669 11.152 -6.896 1.00 0.00 C ATOM 759 OD1 ASP A 52 5.502 10.439 -7.494 1.00 0.00 O ATOM 760 OD2 ASP A 52 4.670 12.400 -6.950 1.00 0.00 O ATOM 0 H ASP A 52 1.600 8.985 -5.226 1.00 0.00 H new ATOM 0 HA ASP A 52 2.879 9.500 -7.839 1.00 0.00 H new ATOM 0 HB2 ASP A 52 2.821 11.187 -5.817 1.00 0.00 H new ATOM 0 HB3 ASP A 52 4.039 10.138 -5.119 1.00 0.00 H new ATOM 765 N HIS A 53 3.348 6.877 -6.955 1.00 0.00 N ATOM 766 CA HIS A 53 4.107 5.635 -6.863 1.00 0.00 C ATOM 767 C HIS A 53 4.778 5.308 -8.194 1.00 0.00 C ATOM 768 O HIS A 53 4.389 5.828 -9.239 1.00 0.00 O ATOM 769 CB HIS A 53 3.193 4.484 -6.442 1.00 0.00 C ATOM 770 CG HIS A 53 2.894 4.463 -4.974 1.00 0.00 C ATOM 771 ND1 HIS A 53 2.660 3.300 -4.271 1.00 0.00 N ATOM 772 CD2 HIS A 53 2.792 5.471 -4.077 1.00 0.00 C ATOM 773 CE1 HIS A 53 2.426 3.594 -3.004 1.00 0.00 C ATOM 774 NE2 HIS A 53 2.501 4.905 -2.860 1.00 0.00 N ATOM 0 H HIS A 53 2.388 6.761 -7.279 1.00 0.00 H new ATOM 0 HA HIS A 53 4.883 5.767 -6.109 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.256 4.554 -6.994 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.659 3.539 -6.723 1.00 0.00 H new ATOM 0 HD2 HIS A 53 2.916 6.524 -4.280 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.210 2.883 -2.220 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.365 5.414 -1.987 1.00 0.00 H new ATOM 782 N GLN A 54 5.786 4.443 -8.146 1.00 0.00 N ATOM 783 CA GLN A 54 6.511 4.049 -9.348 1.00 0.00 C ATOM 784 C GLN A 54 5.818 2.881 -10.043 1.00 0.00 C ATOM 785 O GLN A 54 6.097 1.718 -9.751 1.00 0.00 O ATOM 786 CB GLN A 54 7.951 3.668 -8.999 1.00 0.00 C ATOM 787 CG GLN A 54 8.846 3.494 -10.216 1.00 0.00 C ATOM 788 CD GLN A 54 10.162 2.822 -9.880 1.00 0.00 C ATOM 789 OE1 GLN A 54 10.652 2.918 -8.755 1.00 0.00 O ATOM 790 NE2 GLN A 54 10.743 2.135 -10.858 1.00 0.00 N ATOM 0 H GLN A 54 6.119 4.002 -7.289 1.00 0.00 H new ATOM 0 HA GLN A 54 6.523 4.899 -10.030 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.375 4.437 -8.353 1.00 0.00 H new ATOM 0 HB3 GLN A 54 7.944 2.740 -8.428 1.00 0.00 H new ATOM 0 HG2 GLN A 54 8.322 2.903 -10.967 1.00 0.00 H new ATOM 0 HG3 GLN A 54 9.043 4.470 -10.660 1.00 0.00 H new ATOM 0 HE21 GLN A 54 10.301 2.082 -11.776 1.00 0.00 H new ATOM 0 HE22 GLN A 54 11.631 1.661 -10.691 1.00 0.00 H new ATOM 799 N VAL A 55 4.912 3.199 -10.963 1.00 0.00 N ATOM 800 CA VAL A 55 4.180 2.176 -11.699 1.00 0.00 C ATOM 801 C VAL A 55 4.784 1.956 -13.082 1.00 0.00 C ATOM 802 O VAL A 55 5.298 2.886 -13.701 1.00 0.00 O ATOM 803 CB VAL A 55 2.694 2.552 -11.855 1.00 0.00 C ATOM 804 CG1 VAL A 55 2.006 2.582 -10.498 1.00 0.00 C ATOM 805 CG2 VAL A 55 2.555 3.892 -12.561 1.00 0.00 C ATOM 0 H VAL A 55 4.668 4.157 -11.216 1.00 0.00 H new ATOM 0 HA VAL A 55 4.256 1.255 -11.121 1.00 0.00 H new ATOM 0 HB VAL A 55 2.207 1.792 -12.467 1.00 0.00 H new ATOM 0 HG11 VAL A 55 0.957 2.849 -10.628 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.075 1.598 -10.033 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.492 3.320 -9.860 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.499 4.142 -12.663 1.00 0.00 H new ATOM 0 HG22 VAL A 55 3.056 4.664 -11.978 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.010 3.831 -13.550 1.00 0.00 H new ATOM 815 N ALA A 56 4.717 0.718 -13.560 1.00 0.00 N ATOM 816 CA ALA A 56 5.255 0.375 -14.870 1.00 0.00 C ATOM 817 C ALA A 56 4.139 0.022 -15.847 1.00 0.00 C ATOM 818 O ALA A 56 3.398 -0.938 -15.638 1.00 0.00 O ATOM 819 CB ALA A 56 6.239 -0.780 -14.751 1.00 0.00 C ATOM 0 H ALA A 56 4.295 -0.064 -13.059 1.00 0.00 H new ATOM 0 HA ALA A 56 5.780 1.247 -15.259 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.633 -1.025 -15.737 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.060 -0.493 -14.094 1.00 0.00 H new ATOM 0 HB3 ALA A 56 5.730 -1.650 -14.337 1.00 0.00 H new ATOM 825 N SER A 57 4.023 0.806 -16.915 1.00 0.00 N ATOM 826 CA SER A 57 2.994 0.579 -17.922 1.00 0.00 C ATOM 827 C SER A 57 3.315 -0.655 -18.759 1.00 0.00 C ATOM 828 O SER A 57 4.482 -0.980 -18.984 1.00 0.00 O ATOM 829 CB SER A 57 2.859 1.804 -18.829 1.00 0.00 C ATOM 830 OG SER A 57 2.232 2.877 -18.148 1.00 0.00 O ATOM 0 H SER A 57 4.629 1.604 -17.104 1.00 0.00 H new ATOM 0 HA SER A 57 2.048 0.411 -17.407 1.00 0.00 H new ATOM 0 HB2 SER A 57 3.845 2.115 -19.174 1.00 0.00 H new ATOM 0 HB3 SER A 57 2.279 1.543 -19.714 1.00 0.00 H new ATOM 0 HG SER A 57 2.159 3.648 -18.749 1.00 0.00 H new