USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=13 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 9:sc= -1.82 USER MOD Set 1.2: A 35 SER OG : rot 180:sc= -0.0263 USER MOD Set 1.3: A 50 HIS : no HE2:sc= -3.81! C(o=-6!,f=-6.8!) USER MOD Set 1.4: A 53 HIS : no HE2:sc= -0.326 K(o=-6,f=-7.5) USER MOD Set 2.1: A 21 CYS SG : rot 153:sc= 0.541 USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.0648 K(o=1.4,f=-0.21) USER MOD Set 2.3: A 41 CYS SG : rot -51:sc= -0.126 USER MOD Set 2.4: A 44 CYS SG : rot 180:sc= 0.951 USER MOD Single : A 20 THR OG1 : rot -38:sc= -0.214 USER MOD Single : A 26 ASN : amide:sc= -0.0384 K(o=-0.038,f=-1.3!) USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= 0.129 (180deg=0.0722) USER MOD Single : A 30 ASN : amide:sc= -0.116 K(o=-0.12,f=-2.2!) USER MOD Single : A 31 MET CE :methyl -166:sc= -2.03! (180deg=-2.21!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -1.07 K(o=-1.1,f=-5.1!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= -0.181 K(o=-0.18,f=-6.2!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 253 N THR A 20 -8.898 -8.990 -11.724 1.00 0.00 N ATOM 254 CA THR A 20 -9.117 -7.588 -11.391 1.00 0.00 C ATOM 255 C THR A 20 -8.261 -7.165 -10.203 1.00 0.00 C ATOM 256 O THR A 20 -7.439 -7.938 -9.710 1.00 0.00 O ATOM 257 CB THR A 20 -10.598 -7.313 -11.066 1.00 0.00 C ATOM 258 OG1 THR A 20 -11.003 -8.090 -9.933 1.00 0.00 O ATOM 259 CG2 THR A 20 -11.484 -7.644 -12.258 1.00 0.00 C ATOM 0 HA THR A 20 -8.830 -7.006 -12.267 1.00 0.00 H new ATOM 0 HB THR A 20 -10.706 -6.253 -10.836 1.00 0.00 H new ATOM 0 HG1 THR A 20 -10.578 -8.972 -9.972 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.525 -7.442 -12.005 1.00 0.00 H new ATOM 0 HG22 THR A 20 -11.192 -7.030 -13.110 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.371 -8.697 -12.514 1.00 0.00 H new ATOM 267 N CYS A 21 -8.458 -5.932 -9.747 1.00 0.00 N ATOM 268 CA CYS A 21 -7.704 -5.405 -8.616 1.00 0.00 C ATOM 269 C CYS A 21 -8.392 -5.746 -7.297 1.00 0.00 C ATOM 270 O CYS A 21 -9.610 -5.926 -7.248 1.00 0.00 O ATOM 271 CB CYS A 21 -7.546 -3.889 -8.744 1.00 0.00 C ATOM 272 SG CYS A 21 -7.142 -3.048 -7.179 1.00 0.00 S ATOM 0 H CYS A 21 -9.134 -5.279 -10.144 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.717 -5.868 -8.621 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.762 -3.676 -9.471 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.471 -3.470 -9.141 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.481 -1.957 -7.431 1.00 0.00 H new ATOM 277 N LEU A 22 -7.605 -5.833 -6.231 1.00 0.00 N ATOM 278 CA LEU A 22 -8.137 -6.152 -4.911 1.00 0.00 C ATOM 279 C LEU A 22 -9.235 -5.170 -4.515 1.00 0.00 C ATOM 280 O LEU A 22 -10.410 -5.533 -4.445 1.00 0.00 O ATOM 281 CB LEU A 22 -7.017 -6.129 -3.869 1.00 0.00 C ATOM 282 CG LEU A 22 -6.075 -7.333 -3.870 1.00 0.00 C ATOM 283 CD1 LEU A 22 -4.762 -6.984 -3.187 1.00 0.00 C ATOM 284 CD2 LEU A 22 -6.731 -8.526 -3.190 1.00 0.00 C ATOM 0 H LEU A 22 -6.596 -5.687 -6.255 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.567 -7.153 -4.952 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.423 -5.228 -4.023 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.469 -6.048 -2.881 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.863 -7.602 -4.905 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.104 -7.853 -3.197 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.284 -6.161 -3.717 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.956 -6.688 -2.156 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.045 -9.373 -3.201 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.974 -8.269 -2.159 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.644 -8.792 -3.723 1.00 0.00 H new ATOM 296 N ASP A 23 -8.846 -3.926 -4.259 1.00 0.00 N ATOM 297 CA ASP A 23 -9.798 -2.891 -3.874 1.00 0.00 C ATOM 298 C ASP A 23 -10.874 -2.717 -4.941 1.00 0.00 C ATOM 299 O ASP A 23 -12.064 -2.652 -4.633 1.00 0.00 O ATOM 300 CB ASP A 23 -9.074 -1.564 -3.641 1.00 0.00 C ATOM 301 CG ASP A 23 -9.940 -0.552 -2.917 1.00 0.00 C ATOM 302 OD1 ASP A 23 -11.136 -0.439 -3.262 1.00 0.00 O ATOM 303 OD2 ASP A 23 -9.423 0.128 -2.006 1.00 0.00 O ATOM 0 H ASP A 23 -7.878 -3.610 -4.311 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.279 -3.202 -2.947 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.169 -1.744 -3.061 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.761 -1.151 -4.600 1.00 0.00 H new ATOM 308 N HIS A 24 -10.447 -2.642 -6.198 1.00 0.00 N ATOM 309 CA HIS A 24 -11.373 -2.475 -7.312 1.00 0.00 C ATOM 310 C HIS A 24 -11.513 -3.773 -8.102 1.00 0.00 C ATOM 311 O HIS A 24 -10.687 -4.078 -8.962 1.00 0.00 O ATOM 312 CB HIS A 24 -10.899 -1.352 -8.234 1.00 0.00 C ATOM 313 CG HIS A 24 -10.366 -0.159 -7.500 1.00 0.00 C ATOM 314 ND1 HIS A 24 -9.032 -0.001 -7.190 1.00 0.00 N ATOM 315 CD2 HIS A 24 -10.996 0.936 -7.016 1.00 0.00 C ATOM 316 CE1 HIS A 24 -8.865 1.140 -6.546 1.00 0.00 C ATOM 317 NE2 HIS A 24 -10.042 1.728 -6.427 1.00 0.00 N ATOM 0 H HIS A 24 -9.465 -2.694 -6.470 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.349 -2.212 -6.904 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.123 -1.739 -8.895 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.729 -1.038 -8.867 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -8.290 -0.662 -7.422 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.053 1.148 -7.081 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.926 1.527 -6.179 1.00 0.00 H new ATOM 325 N GLU A 25 -12.562 -4.532 -7.803 1.00 0.00 N ATOM 326 CA GLU A 25 -12.807 -5.798 -8.484 1.00 0.00 C ATOM 327 C GLU A 25 -13.300 -5.562 -9.909 1.00 0.00 C ATOM 328 O GLU A 25 -13.616 -6.505 -10.632 1.00 0.00 O ATOM 329 CB GLU A 25 -13.832 -6.630 -7.710 1.00 0.00 C ATOM 330 CG GLU A 25 -15.252 -6.098 -7.816 1.00 0.00 C ATOM 331 CD GLU A 25 -16.286 -7.096 -7.333 1.00 0.00 C ATOM 332 OE1 GLU A 25 -16.368 -8.197 -7.918 1.00 0.00 O ATOM 333 OE2 GLU A 25 -17.013 -6.777 -6.369 1.00 0.00 O ATOM 0 H GLU A 25 -13.255 -4.293 -7.094 1.00 0.00 H new ATOM 0 HA GLU A 25 -11.865 -6.345 -8.529 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -13.809 -7.655 -8.079 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -13.543 -6.663 -6.660 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -15.337 -5.181 -7.233 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -15.462 -5.836 -8.853 1.00 0.00 H new ATOM 340 N ASN A 26 -13.362 -4.294 -10.305 1.00 0.00 N ATOM 341 CA ASN A 26 -13.817 -3.933 -11.643 1.00 0.00 C ATOM 342 C ASN A 26 -12.648 -3.473 -12.509 1.00 0.00 C ATOM 343 O ASN A 26 -12.624 -3.716 -13.715 1.00 0.00 O ATOM 344 CB ASN A 26 -14.874 -2.829 -11.564 1.00 0.00 C ATOM 345 CG ASN A 26 -16.210 -3.342 -11.062 1.00 0.00 C ATOM 346 OD1 ASN A 26 -16.542 -4.514 -11.237 1.00 0.00 O ATOM 347 ND2 ASN A 26 -16.982 -2.464 -10.434 1.00 0.00 N ATOM 0 H ASN A 26 -13.103 -3.500 -9.719 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.259 -4.818 -12.101 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.520 -2.038 -10.903 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.006 -2.385 -12.551 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.892 -2.751 -10.073 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -16.665 -1.502 -10.312 1.00 0.00 H new ATOM 354 N GLU A 27 -11.682 -2.807 -11.884 1.00 0.00 N ATOM 355 CA GLU A 27 -10.511 -2.313 -12.599 1.00 0.00 C ATOM 356 C GLU A 27 -9.509 -3.438 -12.845 1.00 0.00 C ATOM 357 O GLU A 27 -8.974 -4.026 -11.905 1.00 0.00 O ATOM 358 CB GLU A 27 -9.843 -1.185 -11.810 1.00 0.00 C ATOM 359 CG GLU A 27 -10.682 0.079 -11.726 1.00 0.00 C ATOM 360 CD GLU A 27 -12.162 -0.213 -11.572 1.00 0.00 C ATOM 361 OE1 GLU A 27 -12.772 -0.717 -12.539 1.00 0.00 O ATOM 362 OE2 GLU A 27 -12.710 0.064 -10.485 1.00 0.00 O ATOM 0 H GLU A 27 -11.687 -2.597 -10.886 1.00 0.00 H new ATOM 0 HA GLU A 27 -10.842 -1.927 -13.563 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.629 -1.536 -10.801 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -8.886 -0.946 -12.274 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -10.344 0.680 -10.881 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.525 0.676 -12.625 1.00 0.00 H new ATOM 369 N LYS A 28 -9.261 -3.733 -14.117 1.00 0.00 N ATOM 370 CA LYS A 28 -8.324 -4.786 -14.490 1.00 0.00 C ATOM 371 C LYS A 28 -6.883 -4.316 -14.324 1.00 0.00 C ATOM 372 O LYS A 28 -6.356 -3.587 -15.165 1.00 0.00 O ATOM 373 CB LYS A 28 -8.566 -5.223 -15.937 1.00 0.00 C ATOM 374 CG LYS A 28 -9.954 -5.791 -16.177 1.00 0.00 C ATOM 375 CD LYS A 28 -10.940 -4.706 -16.576 1.00 0.00 C ATOM 376 CE LYS A 28 -12.254 -5.297 -17.061 1.00 0.00 C ATOM 377 NZ LYS A 28 -12.993 -5.981 -15.963 1.00 0.00 N ATOM 0 H LYS A 28 -9.696 -3.257 -14.907 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.489 -5.636 -13.828 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.413 -4.368 -16.596 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.824 -5.973 -16.210 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.908 -6.548 -16.960 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.306 -6.289 -15.273 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.127 -4.052 -15.724 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.505 -4.089 -17.363 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.876 -4.506 -17.479 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.058 -6.007 -17.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.977 -6.145 -16.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.538 -6.892 -15.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.981 -5.384 -15.112 1.00 0.00 H new ATOM 391 N VAL A 29 -6.249 -4.740 -13.235 1.00 0.00 N ATOM 392 CA VAL A 29 -4.867 -4.364 -12.961 1.00 0.00 C ATOM 393 C VAL A 29 -4.048 -4.304 -14.245 1.00 0.00 C ATOM 394 O VAL A 29 -3.822 -5.323 -14.897 1.00 0.00 O ATOM 395 CB VAL A 29 -4.200 -5.352 -11.985 1.00 0.00 C ATOM 396 CG1 VAL A 29 -4.714 -5.135 -10.570 1.00 0.00 C ATOM 397 CG2 VAL A 29 -4.438 -6.786 -12.434 1.00 0.00 C ATOM 0 H VAL A 29 -6.670 -5.344 -12.529 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.893 -3.375 -12.504 1.00 0.00 H new ATOM 0 HB VAL A 29 -3.126 -5.168 -11.987 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.231 -5.842 -9.895 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.487 -4.117 -10.252 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.793 -5.290 -10.547 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.960 -7.471 -11.733 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.509 -6.985 -12.463 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.015 -6.931 -13.428 1.00 0.00 H new ATOM 407 N ASN A 30 -3.606 -3.103 -14.603 1.00 0.00 N ATOM 408 CA ASN A 30 -2.811 -2.909 -15.810 1.00 0.00 C ATOM 409 C ASN A 30 -1.538 -2.127 -15.504 1.00 0.00 C ATOM 410 O ASN A 30 -1.056 -1.356 -16.334 1.00 0.00 O ATOM 411 CB ASN A 30 -3.631 -2.176 -16.873 1.00 0.00 C ATOM 412 CG ASN A 30 -4.098 -0.811 -16.404 1.00 0.00 C ATOM 413 OD1 ASN A 30 -4.756 -0.690 -15.371 1.00 0.00 O ATOM 414 ND2 ASN A 30 -3.758 0.224 -17.163 1.00 0.00 N ATOM 0 H ASN A 30 -3.785 -2.249 -14.074 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.529 -3.891 -16.191 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.031 -2.061 -17.776 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.497 -2.781 -17.141 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.043 1.167 -16.898 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.211 0.076 -18.011 1.00 0.00 H new ATOM 421 N MET A 31 -0.998 -2.331 -14.307 1.00 0.00 N ATOM 422 CA MET A 31 0.221 -1.645 -13.892 1.00 0.00 C ATOM 423 C MET A 31 0.929 -2.418 -12.784 1.00 0.00 C ATOM 424 O MET A 31 0.316 -3.231 -12.092 1.00 0.00 O ATOM 425 CB MET A 31 -0.103 -0.228 -13.415 1.00 0.00 C ATOM 426 CG MET A 31 -0.128 0.799 -14.534 1.00 0.00 C ATOM 427 SD MET A 31 -0.415 2.475 -13.933 1.00 0.00 S ATOM 428 CE MET A 31 -2.203 2.503 -13.848 1.00 0.00 C ATOM 0 H MET A 31 -1.384 -2.965 -13.608 1.00 0.00 H new ATOM 0 HA MET A 31 0.887 -1.587 -14.753 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.072 -0.234 -12.917 1.00 0.00 H new ATOM 0 HB3 MET A 31 0.635 0.074 -12.672 1.00 0.00 H new ATOM 0 HG2 MET A 31 0.819 0.767 -15.072 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.909 0.534 -15.247 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.546 3.532 -13.736 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.617 2.080 -14.763 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.536 1.914 -12.993 1.00 0.00 H new ATOM 438 N TYR A 32 2.222 -2.160 -12.621 1.00 0.00 N ATOM 439 CA TYR A 32 3.013 -2.834 -11.599 1.00 0.00 C ATOM 440 C TYR A 32 3.918 -1.845 -10.871 1.00 0.00 C ATOM 441 O TYR A 32 4.862 -1.306 -11.450 1.00 0.00 O ATOM 442 CB TYR A 32 3.855 -3.946 -12.227 1.00 0.00 C ATOM 443 CG TYR A 32 5.055 -4.340 -11.395 1.00 0.00 C ATOM 444 CD1 TYR A 32 4.900 -5.036 -10.203 1.00 0.00 C ATOM 445 CD2 TYR A 32 6.343 -4.015 -11.801 1.00 0.00 C ATOM 446 CE1 TYR A 32 5.993 -5.397 -9.439 1.00 0.00 C ATOM 447 CE2 TYR A 32 7.442 -4.374 -11.045 1.00 0.00 C ATOM 448 CZ TYR A 32 7.262 -5.065 -9.865 1.00 0.00 C ATOM 449 OH TYR A 32 8.354 -5.422 -9.108 1.00 0.00 O ATOM 0 H TYR A 32 2.744 -1.489 -13.184 1.00 0.00 H new ATOM 0 HA TYR A 32 2.327 -3.272 -10.874 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.227 -4.823 -12.381 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.196 -3.621 -13.210 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.908 -5.300 -9.868 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.488 -3.472 -12.723 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.854 -5.936 -8.513 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.437 -4.115 -11.376 1.00 0.00 H new ATOM 0 HH TYR A 32 9.173 -5.114 -9.549 1.00 0.00 H new ATOM 459 N CYS A 33 3.623 -1.610 -9.597 1.00 0.00 N ATOM 460 CA CYS A 33 4.409 -0.687 -8.787 1.00 0.00 C ATOM 461 C CYS A 33 5.779 -1.276 -8.464 1.00 0.00 C ATOM 462 O CYS A 33 5.883 -2.397 -7.967 1.00 0.00 O ATOM 463 CB CYS A 33 3.667 -0.354 -7.491 1.00 0.00 C ATOM 464 SG CYS A 33 4.180 1.216 -6.722 1.00 0.00 S ATOM 0 H CYS A 33 2.845 -2.046 -9.103 1.00 0.00 H new ATOM 0 HA CYS A 33 4.553 0.228 -9.361 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.598 -0.312 -7.698 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.823 -1.163 -6.778 1.00 0.00 H new ATOM 0 HG CYS A 33 4.965 1.860 -7.533 1.00 0.00 H new ATOM 469 N VAL A 34 6.828 -0.512 -8.752 1.00 0.00 N ATOM 470 CA VAL A 34 8.192 -0.957 -8.492 1.00 0.00 C ATOM 471 C VAL A 34 8.523 -0.873 -7.006 1.00 0.00 C ATOM 472 O VAL A 34 8.944 -1.857 -6.397 1.00 0.00 O ATOM 473 CB VAL A 34 9.216 -0.120 -9.282 1.00 0.00 C ATOM 474 CG1 VAL A 34 10.635 -0.539 -8.929 1.00 0.00 C ATOM 475 CG2 VAL A 34 8.969 -0.251 -10.777 1.00 0.00 C ATOM 0 H VAL A 34 6.759 0.418 -9.165 1.00 0.00 H new ATOM 0 HA VAL A 34 8.254 -1.995 -8.818 1.00 0.00 H new ATOM 0 HB VAL A 34 9.094 0.927 -9.006 1.00 0.00 H new ATOM 0 HG11 VAL A 34 11.344 0.063 -9.497 1.00 0.00 H new ATOM 0 HG12 VAL A 34 10.804 -0.389 -7.863 1.00 0.00 H new ATOM 0 HG13 VAL A 34 10.775 -1.592 -9.174 1.00 0.00 H new ATOM 0 HG21 VAL A 34 9.701 0.346 -11.320 1.00 0.00 H new ATOM 0 HG22 VAL A 34 9.063 -1.296 -11.071 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.965 0.103 -11.012 1.00 0.00 H new ATOM 485 N SER A 35 8.330 0.308 -6.427 1.00 0.00 N ATOM 486 CA SER A 35 8.611 0.521 -5.012 1.00 0.00 C ATOM 487 C SER A 35 7.817 -0.453 -4.148 1.00 0.00 C ATOM 488 O SER A 35 8.368 -1.104 -3.260 1.00 0.00 O ATOM 489 CB SER A 35 8.279 1.961 -4.616 1.00 0.00 C ATOM 490 OG SER A 35 6.933 2.277 -4.926 1.00 0.00 O ATOM 0 H SER A 35 7.980 1.132 -6.916 1.00 0.00 H new ATOM 0 HA SER A 35 9.673 0.342 -4.846 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.451 2.097 -3.548 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.946 2.648 -5.137 1.00 0.00 H new ATOM 0 HG SER A 35 6.745 3.202 -4.662 1.00 0.00 H new ATOM 496 N ASP A 36 6.519 -0.546 -4.414 1.00 0.00 N ATOM 497 CA ASP A 36 5.646 -1.441 -3.662 1.00 0.00 C ATOM 498 C ASP A 36 5.822 -2.885 -4.121 1.00 0.00 C ATOM 499 O ASP A 36 5.712 -3.817 -3.325 1.00 0.00 O ATOM 500 CB ASP A 36 4.186 -1.016 -3.820 1.00 0.00 C ATOM 501 CG ASP A 36 3.806 0.114 -2.884 1.00 0.00 C ATOM 502 OD1 ASP A 36 4.291 0.118 -1.733 1.00 0.00 O ATOM 503 OD2 ASP A 36 3.023 0.993 -3.300 1.00 0.00 O ATOM 0 H ASP A 36 6.048 -0.013 -5.145 1.00 0.00 H new ATOM 0 HA ASP A 36 5.922 -1.378 -2.609 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.011 -0.705 -4.850 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.539 -1.873 -3.632 1.00 0.00 H new ATOM 508 N ASP A 37 6.095 -3.061 -5.409 1.00 0.00 N ATOM 509 CA ASP A 37 6.286 -4.391 -5.975 1.00 0.00 C ATOM 510 C ASP A 37 4.993 -5.197 -5.917 1.00 0.00 C ATOM 511 O ASP A 37 5.004 -6.382 -5.586 1.00 0.00 O ATOM 512 CB ASP A 37 7.397 -5.132 -5.229 1.00 0.00 C ATOM 513 CG ASP A 37 8.698 -4.354 -5.208 1.00 0.00 C ATOM 514 OD1 ASP A 37 9.460 -4.447 -6.193 1.00 0.00 O ATOM 515 OD2 ASP A 37 8.956 -3.654 -4.206 1.00 0.00 O ATOM 0 H ASP A 37 6.189 -2.299 -6.081 1.00 0.00 H new ATOM 0 HA ASP A 37 6.575 -4.276 -7.020 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.077 -5.326 -4.205 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.564 -6.101 -5.700 1.00 0.00 H new ATOM 520 N GLN A 38 3.880 -4.546 -6.241 1.00 0.00 N ATOM 521 CA GLN A 38 2.578 -5.202 -6.224 1.00 0.00 C ATOM 522 C GLN A 38 1.756 -4.812 -7.447 1.00 0.00 C ATOM 523 O GLN A 38 1.944 -3.737 -8.018 1.00 0.00 O ATOM 524 CB GLN A 38 1.818 -4.840 -4.947 1.00 0.00 C ATOM 525 CG GLN A 38 0.740 -5.845 -4.575 1.00 0.00 C ATOM 526 CD GLN A 38 1.312 -7.144 -4.043 1.00 0.00 C ATOM 527 OE1 GLN A 38 2.271 -7.685 -4.594 1.00 0.00 O ATOM 528 NE2 GLN A 38 0.725 -7.653 -2.965 1.00 0.00 N ATOM 0 H GLN A 38 3.854 -3.565 -6.518 1.00 0.00 H new ATOM 0 HA GLN A 38 2.742 -6.279 -6.248 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.527 -4.758 -4.123 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.360 -3.859 -5.072 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.084 -5.407 -3.823 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.126 -6.055 -5.451 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.067 -7.171 -2.540 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.067 -8.525 -2.562 1.00 0.00 H new ATOM 537 N LEU A 39 0.844 -5.692 -7.846 1.00 0.00 N ATOM 538 CA LEU A 39 -0.008 -5.440 -9.003 1.00 0.00 C ATOM 539 C LEU A 39 -1.157 -4.506 -8.640 1.00 0.00 C ATOM 540 O LEU A 39 -1.930 -4.784 -7.723 1.00 0.00 O ATOM 541 CB LEU A 39 -0.560 -6.758 -9.551 1.00 0.00 C ATOM 542 CG LEU A 39 0.478 -7.807 -9.949 1.00 0.00 C ATOM 543 CD1 LEU A 39 -0.189 -9.152 -10.194 1.00 0.00 C ATOM 544 CD2 LEU A 39 1.245 -7.357 -11.184 1.00 0.00 C ATOM 0 H LEU A 39 0.676 -6.586 -7.385 1.00 0.00 H new ATOM 0 HA LEU A 39 0.597 -4.959 -9.771 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.218 -7.194 -8.799 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.176 -6.536 -10.423 1.00 0.00 H new ATOM 0 HG LEU A 39 1.186 -7.920 -9.128 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.566 -9.886 -10.476 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.692 -9.480 -9.284 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.919 -9.055 -10.997 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.980 -8.116 -11.453 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.550 -7.215 -12.012 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.755 -6.417 -10.973 1.00 0.00 H new ATOM 556 N ILE A 40 -1.264 -3.398 -9.366 1.00 0.00 N ATOM 557 CA ILE A 40 -2.321 -2.425 -9.123 1.00 0.00 C ATOM 558 C ILE A 40 -3.072 -2.094 -10.408 1.00 0.00 C ATOM 559 O ILE A 40 -2.705 -2.554 -11.490 1.00 0.00 O ATOM 560 CB ILE A 40 -1.760 -1.123 -8.521 1.00 0.00 C ATOM 561 CG1 ILE A 40 -0.791 -0.459 -9.500 1.00 0.00 C ATOM 562 CG2 ILE A 40 -1.070 -1.407 -7.195 1.00 0.00 C ATOM 563 CD1 ILE A 40 -0.678 1.039 -9.317 1.00 0.00 C ATOM 0 H ILE A 40 -0.631 -3.152 -10.127 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.009 -2.880 -8.410 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.588 -0.438 -8.338 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.196 -0.907 -9.382 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.116 -0.669 -10.519 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.679 -0.477 -6.782 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.787 -1.841 -6.498 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.250 -2.107 -7.354 1.00 0.00 H new ATOM 0 HD11 ILE A 40 0.026 1.442 -10.045 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.655 1.498 -9.464 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.323 1.257 -8.310 1.00 0.00 H new ATOM 575 N CYS A 41 -4.124 -1.293 -10.283 1.00 0.00 N ATOM 576 CA CYS A 41 -4.927 -0.899 -11.435 1.00 0.00 C ATOM 577 C CYS A 41 -4.823 0.603 -11.682 1.00 0.00 C ATOM 578 O CYS A 41 -4.110 1.312 -10.971 1.00 0.00 O ATOM 579 CB CYS A 41 -6.390 -1.291 -11.221 1.00 0.00 C ATOM 580 SG CYS A 41 -7.262 -0.269 -9.992 1.00 0.00 S ATOM 0 H CYS A 41 -4.441 -0.903 -9.395 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.542 -1.421 -12.311 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.916 -1.223 -12.173 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.433 -2.334 -10.907 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.565 -0.219 -8.896 1.00 0.00 H new ATOM 585 N ALA A 42 -5.539 1.082 -12.694 1.00 0.00 N ATOM 586 CA ALA A 42 -5.529 2.500 -13.034 1.00 0.00 C ATOM 587 C ALA A 42 -6.019 3.347 -11.865 1.00 0.00 C ATOM 588 O ALA A 42 -5.331 4.268 -11.421 1.00 0.00 O ATOM 589 CB ALA A 42 -6.384 2.753 -14.267 1.00 0.00 C ATOM 0 H ALA A 42 -6.133 0.509 -13.293 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.501 2.789 -13.253 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.368 3.816 -14.509 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.988 2.183 -15.107 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.410 2.442 -14.069 1.00 0.00 H new ATOM 595 N LEU A 43 -7.211 3.033 -11.371 1.00 0.00 N ATOM 596 CA LEU A 43 -7.794 3.767 -10.253 1.00 0.00 C ATOM 597 C LEU A 43 -6.835 3.806 -9.068 1.00 0.00 C ATOM 598 O LEU A 43 -6.754 4.806 -8.354 1.00 0.00 O ATOM 599 CB LEU A 43 -9.118 3.126 -9.831 1.00 0.00 C ATOM 600 CG LEU A 43 -10.350 3.536 -10.639 1.00 0.00 C ATOM 601 CD1 LEU A 43 -11.543 2.670 -10.268 1.00 0.00 C ATOM 602 CD2 LEU A 43 -10.667 5.007 -10.418 1.00 0.00 C ATOM 0 H LEU A 43 -7.793 2.275 -11.727 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.980 4.790 -10.580 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.011 2.043 -9.894 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -9.298 3.368 -8.784 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.134 3.387 -11.697 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -12.411 2.976 -10.853 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -11.314 1.625 -10.478 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.761 2.787 -9.207 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.546 5.281 -11.001 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -10.863 5.182 -9.360 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -9.819 5.614 -10.735 1.00 0.00 H new ATOM 614 N CYS A 44 -6.107 2.713 -8.866 1.00 0.00 N ATOM 615 CA CYS A 44 -5.151 2.622 -7.769 1.00 0.00 C ATOM 616 C CYS A 44 -4.068 3.689 -7.902 1.00 0.00 C ATOM 617 O CYS A 44 -3.634 4.277 -6.911 1.00 0.00 O ATOM 618 CB CYS A 44 -4.513 1.232 -7.735 1.00 0.00 C ATOM 619 SG CYS A 44 -5.413 0.026 -6.709 1.00 0.00 S ATOM 0 H CYS A 44 -6.161 1.877 -9.448 1.00 0.00 H new ATOM 0 HA CYS A 44 -5.689 2.790 -6.836 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.447 0.849 -8.753 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.493 1.321 -7.361 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.798 -1.119 -6.745 1.00 0.00 H new ATOM 624 N LYS A 45 -3.634 3.933 -9.134 1.00 0.00 N ATOM 625 CA LYS A 45 -2.603 4.929 -9.400 1.00 0.00 C ATOM 626 C LYS A 45 -3.214 6.317 -9.555 1.00 0.00 C ATOM 627 O LYS A 45 -2.566 7.327 -9.277 1.00 0.00 O ATOM 628 CB LYS A 45 -1.821 4.559 -10.663 1.00 0.00 C ATOM 629 CG LYS A 45 -0.377 5.030 -10.644 1.00 0.00 C ATOM 630 CD LYS A 45 -0.271 6.514 -10.952 1.00 0.00 C ATOM 631 CE LYS A 45 1.128 6.887 -11.418 1.00 0.00 C ATOM 632 NZ LYS A 45 1.272 8.356 -11.621 1.00 0.00 N ATOM 0 H LYS A 45 -3.981 3.454 -9.965 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.921 4.945 -8.550 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.840 3.476 -10.788 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.323 4.988 -11.530 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.060 4.828 -9.666 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.201 4.464 -11.374 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.995 6.780 -11.722 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.525 7.091 -10.063 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.858 6.549 -10.683 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.351 6.368 -12.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.239 8.569 -11.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.593 8.675 -12.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.085 8.850 -10.725 1.00 0.00 H new ATOM 646 N LEU A 46 -4.465 6.361 -9.999 1.00 0.00 N ATOM 647 CA LEU A 46 -5.165 7.627 -10.190 1.00 0.00 C ATOM 648 C LEU A 46 -5.433 8.308 -8.852 1.00 0.00 C ATOM 649 O LEU A 46 -5.101 9.478 -8.661 1.00 0.00 O ATOM 650 CB LEU A 46 -6.484 7.396 -10.931 1.00 0.00 C ATOM 651 CG LEU A 46 -6.416 7.463 -12.457 1.00 0.00 C ATOM 652 CD1 LEU A 46 -5.450 6.419 -12.995 1.00 0.00 C ATOM 653 CD2 LEU A 46 -7.800 7.273 -13.061 1.00 0.00 C ATOM 0 H LEU A 46 -5.016 5.535 -10.234 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.529 8.280 -10.788 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.871 6.417 -10.647 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.206 8.136 -10.586 1.00 0.00 H new ATOM 0 HG LEU A 46 -6.049 8.449 -12.742 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.415 6.482 -14.083 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -4.455 6.600 -12.589 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.787 5.425 -12.700 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -7.733 7.324 -14.148 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.195 6.301 -12.767 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.465 8.059 -12.702 1.00 0.00 H new ATOM 665 N VAL A 47 -6.035 7.567 -7.926 1.00 0.00 N ATOM 666 CA VAL A 47 -6.345 8.098 -6.604 1.00 0.00 C ATOM 667 C VAL A 47 -5.835 7.171 -5.506 1.00 0.00 C ATOM 668 O VAL A 47 -5.486 7.618 -4.414 1.00 0.00 O ATOM 669 CB VAL A 47 -7.860 8.305 -6.423 1.00 0.00 C ATOM 670 CG1 VAL A 47 -8.359 9.421 -7.328 1.00 0.00 C ATOM 671 CG2 VAL A 47 -8.611 7.010 -6.697 1.00 0.00 C ATOM 0 H VAL A 47 -6.317 6.597 -8.068 1.00 0.00 H new ATOM 0 HA VAL A 47 -5.842 9.062 -6.525 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.048 8.596 -5.390 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.432 9.552 -7.186 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -7.844 10.349 -7.080 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.160 9.163 -8.368 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -9.680 7.174 -6.564 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -8.418 6.687 -7.720 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -8.274 6.240 -6.003 1.00 0.00 H new ATOM 681 N GLY A 48 -5.793 5.876 -5.805 1.00 0.00 N ATOM 682 CA GLY A 48 -5.324 4.906 -4.833 1.00 0.00 C ATOM 683 C GLY A 48 -4.051 5.349 -4.139 1.00 0.00 C ATOM 684 O GLY A 48 -3.449 6.355 -4.515 1.00 0.00 O ATOM 0 H GLY A 48 -6.075 5.482 -6.702 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -6.101 4.739 -4.087 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -5.150 3.952 -5.331 1.00 0.00 H new ATOM 688 N ARG A 49 -3.641 4.598 -3.122 1.00 0.00 N ATOM 689 CA ARG A 49 -2.433 4.921 -2.373 1.00 0.00 C ATOM 690 C ARG A 49 -1.260 5.176 -3.315 1.00 0.00 C ATOM 691 O ARG A 49 -0.372 5.975 -3.016 1.00 0.00 O ATOM 692 CB ARG A 49 -2.087 3.786 -1.407 1.00 0.00 C ATOM 693 CG ARG A 49 -1.412 4.258 -0.130 1.00 0.00 C ATOM 694 CD ARG A 49 0.026 4.682 -0.384 1.00 0.00 C ATOM 695 NE ARG A 49 0.790 4.800 0.855 1.00 0.00 N ATOM 696 CZ ARG A 49 2.117 4.838 0.901 1.00 0.00 C ATOM 697 NH1 ARG A 49 2.824 4.767 -0.219 1.00 0.00 N ATOM 698 NH2 ARG A 49 2.739 4.947 2.067 1.00 0.00 N ATOM 0 H ARG A 49 -4.128 3.762 -2.798 1.00 0.00 H new ATOM 0 HA ARG A 49 -2.623 5.830 -1.802 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -3.000 3.249 -1.148 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -1.432 3.076 -1.913 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.970 5.095 0.290 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -1.431 3.458 0.610 1.00 0.00 H new ATOM 0 HD2 ARG A 49 0.508 3.956 -1.039 1.00 0.00 H new ATOM 0 HD3 ARG A 49 0.035 5.638 -0.907 1.00 0.00 H new ATOM 0 HE ARG A 49 0.276 4.856 1.734 1.00 0.00 H new ATOM 0 HH11 ARG A 49 2.349 4.683 -1.118 1.00 0.00 H new ATOM 0 HH12 ARG A 49 3.843 4.796 -0.182 1.00 0.00 H new ATOM 0 HH21 ARG A 49 2.198 5.002 2.930 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.758 4.976 2.101 1.00 0.00 H new ATOM 712 N HIS A 50 -1.263 4.490 -4.454 1.00 0.00 N ATOM 713 CA HIS A 50 -0.199 4.642 -5.440 1.00 0.00 C ATOM 714 C HIS A 50 -0.427 5.882 -6.299 1.00 0.00 C ATOM 715 O HIS A 50 -0.227 5.853 -7.514 1.00 0.00 O ATOM 716 CB HIS A 50 -0.117 3.400 -6.329 1.00 0.00 C ATOM 717 CG HIS A 50 -0.104 2.114 -5.561 1.00 0.00 C ATOM 718 ND1 HIS A 50 1.058 1.476 -5.181 1.00 0.00 N ATOM 719 CD2 HIS A 50 -1.120 1.348 -5.100 1.00 0.00 C ATOM 720 CE1 HIS A 50 0.756 0.372 -4.521 1.00 0.00 C ATOM 721 NE2 HIS A 50 -0.560 0.271 -4.458 1.00 0.00 N ATOM 0 H HIS A 50 -1.990 3.824 -4.717 1.00 0.00 H new ATOM 0 HA HIS A 50 0.743 4.760 -4.905 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.965 3.396 -7.013 1.00 0.00 H new ATOM 0 HB3 HIS A 50 0.784 3.459 -6.939 1.00 0.00 H new ATOM 0 HD1 HIS A 50 2.003 1.805 -5.379 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.175 1.547 -5.216 1.00 0.00 H new ATOM 0 HE1 HIS A 50 1.464 -0.329 -4.104 1.00 0.00 H new ATOM 729 N ARG A 51 -0.848 6.969 -5.660 1.00 0.00 N ATOM 730 CA ARG A 51 -1.106 8.218 -6.366 1.00 0.00 C ATOM 731 C ARG A 51 0.068 8.584 -7.271 1.00 0.00 C ATOM 732 O ARG A 51 -0.071 8.638 -8.493 1.00 0.00 O ATOM 733 CB ARG A 51 -1.366 9.348 -5.369 1.00 0.00 C ATOM 734 CG ARG A 51 -1.426 10.725 -6.010 1.00 0.00 C ATOM 735 CD ARG A 51 -2.836 11.068 -6.463 1.00 0.00 C ATOM 736 NE ARG A 51 -2.838 11.984 -7.600 1.00 0.00 N ATOM 737 CZ ARG A 51 -3.861 12.774 -7.906 1.00 0.00 C ATOM 738 NH1 ARG A 51 -4.959 12.761 -7.162 1.00 0.00 N ATOM 739 NH2 ARG A 51 -3.787 13.581 -8.957 1.00 0.00 N ATOM 0 H ARG A 51 -1.018 7.010 -4.655 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.991 8.079 -6.986 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -2.306 9.156 -4.852 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.580 9.342 -4.613 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.079 11.474 -5.298 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -0.750 10.760 -6.864 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -3.362 10.153 -6.734 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -3.384 11.517 -5.635 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.008 12.019 -8.192 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -5.019 12.143 -6.353 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -5.743 13.369 -7.399 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -2.944 13.595 -9.531 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -4.573 14.187 -9.191 1.00 0.00 H new ATOM 753 N ASP A 52 1.222 8.834 -6.662 1.00 0.00 N ATOM 754 CA ASP A 52 2.420 9.194 -7.411 1.00 0.00 C ATOM 755 C ASP A 52 3.527 8.168 -7.190 1.00 0.00 C ATOM 756 O ASP A 52 4.560 8.474 -6.593 1.00 0.00 O ATOM 757 CB ASP A 52 2.905 10.585 -7.001 1.00 0.00 C ATOM 758 CG ASP A 52 3.944 11.140 -7.955 1.00 0.00 C ATOM 759 OD1 ASP A 52 3.553 11.662 -9.020 1.00 0.00 O ATOM 760 OD2 ASP A 52 5.148 11.054 -7.637 1.00 0.00 O ATOM 0 H ASP A 52 1.353 8.794 -5.651 1.00 0.00 H new ATOM 0 HA ASP A 52 2.167 9.205 -8.471 1.00 0.00 H new ATOM 0 HB2 ASP A 52 2.054 11.265 -6.959 1.00 0.00 H new ATOM 0 HB3 ASP A 52 3.326 10.538 -5.997 1.00 0.00 H new ATOM 765 N HIS A 53 3.305 6.951 -7.675 1.00 0.00 N ATOM 766 CA HIS A 53 4.285 5.880 -7.530 1.00 0.00 C ATOM 767 C HIS A 53 4.825 5.449 -8.890 1.00 0.00 C ATOM 768 O HIS A 53 4.224 5.736 -9.925 1.00 0.00 O ATOM 769 CB HIS A 53 3.659 4.682 -6.814 1.00 0.00 C ATOM 770 CG HIS A 53 3.599 4.837 -5.326 1.00 0.00 C ATOM 771 ND1 HIS A 53 3.728 3.778 -4.452 1.00 0.00 N ATOM 772 CD2 HIS A 53 3.425 5.938 -4.557 1.00 0.00 C ATOM 773 CE1 HIS A 53 3.634 4.220 -3.211 1.00 0.00 C ATOM 774 NE2 HIS A 53 3.450 5.528 -3.247 1.00 0.00 N ATOM 0 H HIS A 53 2.456 6.681 -8.172 1.00 0.00 H new ATOM 0 HA HIS A 53 5.115 6.259 -6.933 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.650 4.528 -7.196 1.00 0.00 H new ATOM 0 HB3 HIS A 53 4.231 3.786 -7.055 1.00 0.00 H new ATOM 0 HD1 HIS A 53 3.873 2.805 -4.722 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.291 6.950 -4.909 1.00 0.00 H new ATOM 0 HE1 HIS A 53 3.697 3.615 -2.318 1.00 0.00 H new ATOM 782 N GLN A 54 5.962 4.761 -8.879 1.00 0.00 N ATOM 783 CA GLN A 54 6.583 4.293 -10.113 1.00 0.00 C ATOM 784 C GLN A 54 5.884 3.042 -10.634 1.00 0.00 C ATOM 785 O GLN A 54 6.131 1.935 -10.155 1.00 0.00 O ATOM 786 CB GLN A 54 8.067 4.005 -9.884 1.00 0.00 C ATOM 787 CG GLN A 54 8.781 3.471 -11.115 1.00 0.00 C ATOM 788 CD GLN A 54 10.276 3.331 -10.909 1.00 0.00 C ATOM 789 OE1 GLN A 54 10.747 2.338 -10.354 1.00 0.00 O ATOM 790 NE2 GLN A 54 11.032 4.327 -11.356 1.00 0.00 N ATOM 0 H GLN A 54 6.472 4.515 -8.030 1.00 0.00 H new ATOM 0 HA GLN A 54 6.484 5.080 -10.861 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.560 4.921 -9.557 1.00 0.00 H new ATOM 0 HB3 GLN A 54 8.167 3.282 -9.074 1.00 0.00 H new ATOM 0 HG2 GLN A 54 8.362 2.500 -11.380 1.00 0.00 H new ATOM 0 HG3 GLN A 54 8.595 4.139 -11.956 1.00 0.00 H new ATOM 0 HE21 GLN A 54 10.599 5.131 -11.810 1.00 0.00 H new ATOM 0 HE22 GLN A 54 12.045 4.288 -11.245 1.00 0.00 H new ATOM 799 N VAL A 55 5.009 3.225 -11.618 1.00 0.00 N ATOM 800 CA VAL A 55 4.274 2.111 -12.204 1.00 0.00 C ATOM 801 C VAL A 55 4.755 1.821 -13.622 1.00 0.00 C ATOM 802 O VAL A 55 4.925 2.734 -14.429 1.00 0.00 O ATOM 803 CB VAL A 55 2.760 2.391 -12.235 1.00 0.00 C ATOM 804 CG1 VAL A 55 2.198 2.448 -10.823 1.00 0.00 C ATOM 805 CG2 VAL A 55 2.473 3.684 -12.985 1.00 0.00 C ATOM 0 H VAL A 55 4.792 4.134 -12.026 1.00 0.00 H new ATOM 0 HA VAL A 55 4.462 1.242 -11.574 1.00 0.00 H new ATOM 0 HB VAL A 55 2.268 1.574 -12.763 1.00 0.00 H new ATOM 0 HG11 VAL A 55 1.127 2.647 -10.865 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.371 1.494 -10.324 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.693 3.244 -10.266 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.398 3.867 -12.997 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.976 4.513 -12.487 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.838 3.600 -14.008 1.00 0.00 H new ATOM 815 N ALA A 56 4.973 0.544 -13.917 1.00 0.00 N ATOM 816 CA ALA A 56 5.432 0.132 -15.238 1.00 0.00 C ATOM 817 C ALA A 56 4.256 -0.213 -16.145 1.00 0.00 C ATOM 818 O ALA A 56 3.950 -1.386 -16.361 1.00 0.00 O ATOM 819 CB ALA A 56 6.378 -1.054 -15.122 1.00 0.00 C ATOM 0 H ALA A 56 4.839 -0.224 -13.259 1.00 0.00 H new ATOM 0 HA ALA A 56 5.969 0.968 -15.686 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.713 -1.351 -16.116 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.240 -0.774 -14.517 1.00 0.00 H new ATOM 0 HB3 ALA A 56 5.859 -1.888 -14.650 1.00 0.00 H new ATOM 825 N SER A 57 3.600 0.815 -16.673 1.00 0.00 N ATOM 826 CA SER A 57 2.454 0.620 -17.554 1.00 0.00 C ATOM 827 C SER A 57 2.736 -0.476 -18.577 1.00 0.00 C ATOM 828 O SER A 57 3.848 -0.586 -19.096 1.00 0.00 O ATOM 829 CB SER A 57 2.106 1.926 -18.270 1.00 0.00 C ATOM 830 OG SER A 57 1.754 2.938 -17.343 1.00 0.00 O ATOM 0 H SER A 57 3.842 1.792 -16.506 1.00 0.00 H new ATOM 0 HA SER A 57 1.605 0.313 -16.943 1.00 0.00 H new ATOM 0 HB2 SER A 57 2.957 2.255 -18.867 1.00 0.00 H new ATOM 0 HB3 SER A 57 1.279 1.757 -18.960 1.00 0.00 H new ATOM 0 HG SER A 57 1.538 3.763 -17.826 1.00 0.00 H new