USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=12 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 90:sc= -0.999 USER MOD Set 1.2: A 50 HIS : no HE2:sc= -7! C(o=-10!,f=-9.4!) USER MOD Set 1.3: A 53 HIS : no HE2:sc= -2.24! C(o=-10!,f=-12!) USER MOD Set 2.1: A 21 CYS SG : rot 154:sc= 0.707 USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.0307 K(o=1.9,f=0.55) USER MOD Set 2.3: A 41 CYS SG : rot -53:sc= 0.465 USER MOD Set 2.4: A 44 CYS SG : rot 180:sc= 0.744 USER MOD Single : A 20 THR OG1 : rot -31:sc= 0.325 USER MOD Single : A 26 ASN : amide:sc= -0.0444 X(o=-0.044,f=-0.22) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.383 X(o=-0.38,f=0) USER MOD Single : A 31 MET CE :methyl 180:sc= -0.793 (180deg=-0.793) USER MOD Single : A 32 TYR OH : rot 87:sc= 0.00374 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -1.79 X(o=-1.8,f=-2.2) USER MOD Single : A 45 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.296) USER MOD Single : A 54 GLN : amide:sc= -0.222 K(o=-0.22,f=-2.2!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 253 N THR A 20 -9.862 -9.280 -11.409 1.00 0.00 N ATOM 254 CA THR A 20 -9.957 -7.849 -11.149 1.00 0.00 C ATOM 255 C THR A 20 -9.007 -7.428 -10.035 1.00 0.00 C ATOM 256 O THR A 20 -8.319 -8.261 -9.444 1.00 0.00 O ATOM 257 CB THR A 20 -11.392 -7.442 -10.766 1.00 0.00 C ATOM 258 OG1 THR A 20 -11.951 -8.404 -9.865 1.00 0.00 O ATOM 259 CG2 THR A 20 -12.271 -7.328 -12.002 1.00 0.00 C ATOM 0 HA THR A 20 -9.677 -7.341 -12.072 1.00 0.00 H new ATOM 0 HB THR A 20 -11.351 -6.468 -10.278 1.00 0.00 H new ATOM 0 HG1 THR A 20 -11.573 -9.288 -10.054 1.00 0.00 H new ATOM 0 HG21 THR A 20 -13.280 -7.039 -11.706 1.00 0.00 H new ATOM 0 HG22 THR A 20 -11.860 -6.573 -12.673 1.00 0.00 H new ATOM 0 HG23 THR A 20 -12.304 -8.289 -12.515 1.00 0.00 H new ATOM 267 N CYS A 21 -8.973 -6.131 -9.750 1.00 0.00 N ATOM 268 CA CYS A 21 -8.107 -5.598 -8.706 1.00 0.00 C ATOM 269 C CYS A 21 -8.750 -5.760 -7.331 1.00 0.00 C ATOM 270 O CYS A 21 -9.962 -5.604 -7.178 1.00 0.00 O ATOM 271 CB CYS A 21 -7.804 -4.122 -8.969 1.00 0.00 C ATOM 272 SG CYS A 21 -7.109 -3.239 -7.535 1.00 0.00 S ATOM 0 H CYS A 21 -9.537 -5.428 -10.229 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.174 -6.161 -8.720 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.104 -4.048 -9.802 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.722 -3.623 -9.279 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.394 -2.235 -7.948 1.00 0.00 H new ATOM 277 N LEU A 22 -7.930 -6.073 -6.334 1.00 0.00 N ATOM 278 CA LEU A 22 -8.418 -6.256 -4.971 1.00 0.00 C ATOM 279 C LEU A 22 -9.234 -5.049 -4.519 1.00 0.00 C ATOM 280 O LEU A 22 -10.445 -5.145 -4.320 1.00 0.00 O ATOM 281 CB LEU A 22 -7.245 -6.481 -4.015 1.00 0.00 C ATOM 282 CG LEU A 22 -6.590 -7.861 -4.069 1.00 0.00 C ATOM 283 CD1 LEU A 22 -5.303 -7.874 -3.259 1.00 0.00 C ATOM 284 CD2 LEU A 22 -7.551 -8.928 -3.565 1.00 0.00 C ATOM 0 H LEU A 22 -6.925 -6.205 -6.443 1.00 0.00 H new ATOM 0 HA LEU A 22 -9.064 -7.134 -4.956 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.483 -5.731 -4.225 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.593 -6.306 -2.997 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.343 -8.084 -5.107 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.851 -8.865 -3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.610 -7.138 -3.666 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.524 -7.629 -2.220 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.068 -9.904 -3.611 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.830 -8.709 -2.534 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.445 -8.936 -4.189 1.00 0.00 H new ATOM 296 N ASP A 23 -8.563 -3.914 -4.359 1.00 0.00 N ATOM 297 CA ASP A 23 -9.226 -2.687 -3.933 1.00 0.00 C ATOM 298 C ASP A 23 -10.418 -2.374 -4.831 1.00 0.00 C ATOM 299 O ASP A 23 -11.503 -2.044 -4.349 1.00 0.00 O ATOM 300 CB ASP A 23 -8.240 -1.518 -3.948 1.00 0.00 C ATOM 301 CG ASP A 23 -7.121 -1.691 -2.939 1.00 0.00 C ATOM 302 OD1 ASP A 23 -7.424 -1.934 -1.752 1.00 0.00 O ATOM 303 OD2 ASP A 23 -5.943 -1.585 -3.337 1.00 0.00 O ATOM 0 H ASP A 23 -7.560 -3.818 -4.518 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.589 -2.833 -2.916 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.813 -1.419 -4.946 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.775 -0.592 -3.737 1.00 0.00 H new ATOM 308 N HIS A 24 -10.211 -2.479 -6.140 1.00 0.00 N ATOM 309 CA HIS A 24 -11.269 -2.206 -7.106 1.00 0.00 C ATOM 310 C HIS A 24 -11.633 -3.467 -7.884 1.00 0.00 C ATOM 311 O HIS A 24 -10.852 -3.947 -8.706 1.00 0.00 O ATOM 312 CB HIS A 24 -10.835 -1.104 -8.073 1.00 0.00 C ATOM 313 CG HIS A 24 -10.081 0.009 -7.413 1.00 0.00 C ATOM 314 ND1 HIS A 24 -8.707 0.025 -7.302 1.00 0.00 N ATOM 315 CD2 HIS A 24 -10.518 1.149 -6.829 1.00 0.00 C ATOM 316 CE1 HIS A 24 -8.331 1.126 -6.676 1.00 0.00 C ATOM 317 NE2 HIS A 24 -9.411 1.826 -6.379 1.00 0.00 N ATOM 0 H HIS A 24 -9.320 -2.751 -6.556 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.150 -1.871 -6.558 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.212 -1.541 -8.853 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.718 -0.693 -8.563 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -8.079 -0.700 -7.649 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.546 1.467 -6.734 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.314 1.406 -6.446 1.00 0.00 H new ATOM 325 N GLU A 25 -12.821 -4.000 -7.617 1.00 0.00 N ATOM 326 CA GLU A 25 -13.286 -5.206 -8.292 1.00 0.00 C ATOM 327 C GLU A 25 -13.928 -4.866 -9.634 1.00 0.00 C ATOM 328 O GLU A 25 -14.830 -5.563 -10.096 1.00 0.00 O ATOM 329 CB GLU A 25 -14.287 -5.956 -7.410 1.00 0.00 C ATOM 330 CG GLU A 25 -15.539 -5.156 -7.095 1.00 0.00 C ATOM 331 CD GLU A 25 -15.402 -4.331 -5.830 1.00 0.00 C ATOM 332 OE1 GLU A 25 -14.814 -4.837 -4.852 1.00 0.00 O ATOM 333 OE2 GLU A 25 -15.882 -3.178 -5.820 1.00 0.00 O ATOM 0 H GLU A 25 -13.479 -3.616 -6.938 1.00 0.00 H new ATOM 0 HA GLU A 25 -12.422 -5.846 -8.475 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -14.574 -6.883 -7.907 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -13.799 -6.233 -6.476 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -15.764 -4.495 -7.932 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -16.384 -5.837 -6.990 1.00 0.00 H new ATOM 340 N ASN A 26 -13.455 -3.790 -10.253 1.00 0.00 N ATOM 341 CA ASN A 26 -13.984 -3.356 -11.542 1.00 0.00 C ATOM 342 C ASN A 26 -12.853 -3.086 -12.530 1.00 0.00 C ATOM 343 O ASN A 26 -12.991 -3.335 -13.727 1.00 0.00 O ATOM 344 CB ASN A 26 -14.836 -2.097 -11.369 1.00 0.00 C ATOM 345 CG ASN A 26 -15.803 -2.209 -10.205 1.00 0.00 C ATOM 346 OD1 ASN A 26 -15.424 -2.020 -9.049 1.00 0.00 O ATOM 347 ND2 ASN A 26 -17.059 -2.517 -10.507 1.00 0.00 N ATOM 0 H ASN A 26 -12.707 -3.203 -9.884 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.607 -4.157 -11.940 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.183 -1.238 -11.214 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.395 -1.911 -12.286 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.755 -2.606 -9.766 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -17.328 -2.665 -11.480 1.00 0.00 H new ATOM 354 N GLU A 27 -11.737 -2.577 -12.019 1.00 0.00 N ATOM 355 CA GLU A 27 -10.583 -2.273 -12.858 1.00 0.00 C ATOM 356 C GLU A 27 -9.495 -3.329 -12.688 1.00 0.00 C ATOM 357 O GLU A 27 -8.810 -3.374 -11.666 1.00 0.00 O ATOM 358 CB GLU A 27 -10.025 -0.891 -12.515 1.00 0.00 C ATOM 359 CG GLU A 27 -11.021 0.237 -12.726 1.00 0.00 C ATOM 360 CD GLU A 27 -11.186 0.604 -14.188 1.00 0.00 C ATOM 361 OE1 GLU A 27 -10.176 0.965 -14.827 1.00 0.00 O ATOM 362 OE2 GLU A 27 -12.326 0.530 -14.692 1.00 0.00 O ATOM 0 H GLU A 27 -11.607 -2.366 -11.029 1.00 0.00 H new ATOM 0 HA GLU A 27 -10.910 -2.277 -13.898 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.700 -0.888 -11.475 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.142 -0.703 -13.125 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.988 -0.056 -12.318 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.693 1.115 -12.170 1.00 0.00 H new ATOM 369 N LYS A 28 -9.341 -4.180 -13.698 1.00 0.00 N ATOM 370 CA LYS A 28 -8.337 -5.236 -13.663 1.00 0.00 C ATOM 371 C LYS A 28 -6.929 -4.649 -13.664 1.00 0.00 C ATOM 372 O LYS A 28 -6.637 -3.711 -14.407 1.00 0.00 O ATOM 373 CB LYS A 28 -8.511 -6.173 -14.861 1.00 0.00 C ATOM 374 CG LYS A 28 -7.838 -5.672 -16.127 1.00 0.00 C ATOM 375 CD LYS A 28 -8.370 -4.310 -16.541 1.00 0.00 C ATOM 376 CE LYS A 28 -9.749 -4.419 -17.173 1.00 0.00 C ATOM 377 NZ LYS A 28 -10.139 -3.162 -17.871 1.00 0.00 N ATOM 0 H LYS A 28 -9.900 -4.158 -14.551 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.474 -5.803 -12.742 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.106 -7.153 -14.607 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.575 -6.308 -15.054 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.762 -5.610 -15.967 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.000 -6.387 -16.933 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.419 -3.657 -15.670 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.680 -3.848 -17.247 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.759 -5.247 -17.882 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.485 -4.650 -16.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.085 -3.276 -18.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.154 -2.377 -17.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.451 -2.955 -18.623 1.00 0.00 H new ATOM 391 N VAL A 29 -6.059 -5.207 -12.828 1.00 0.00 N ATOM 392 CA VAL A 29 -4.681 -4.740 -12.735 1.00 0.00 C ATOM 393 C VAL A 29 -4.015 -4.714 -14.106 1.00 0.00 C ATOM 394 O VAL A 29 -3.909 -5.742 -14.774 1.00 0.00 O ATOM 395 CB VAL A 29 -3.851 -5.628 -11.789 1.00 0.00 C ATOM 396 CG1 VAL A 29 -4.194 -5.329 -10.338 1.00 0.00 C ATOM 397 CG2 VAL A 29 -4.075 -7.098 -12.106 1.00 0.00 C ATOM 0 H VAL A 29 -6.284 -5.983 -12.206 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.716 -3.727 -12.333 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.795 -5.404 -11.941 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.598 -5.966 -9.685 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -3.978 -4.283 -10.121 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.253 -5.524 -10.167 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.481 -7.711 -11.428 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.131 -7.340 -11.983 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.774 -7.298 -13.134 1.00 0.00 H new ATOM 407 N ASN A 30 -3.568 -3.533 -14.519 1.00 0.00 N ATOM 408 CA ASN A 30 -2.912 -3.373 -15.811 1.00 0.00 C ATOM 409 C ASN A 30 -1.571 -2.661 -15.656 1.00 0.00 C ATOM 410 O ASN A 30 -0.967 -2.233 -16.639 1.00 0.00 O ATOM 411 CB ASN A 30 -3.811 -2.590 -16.770 1.00 0.00 C ATOM 412 CG ASN A 30 -3.755 -1.095 -16.523 1.00 0.00 C ATOM 413 OD1 ASN A 30 -3.288 -0.331 -17.368 1.00 0.00 O ATOM 414 ND2 ASN A 30 -4.233 -0.669 -15.359 1.00 0.00 N ATOM 0 H ASN A 30 -3.648 -2.672 -13.977 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.730 -4.365 -16.224 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.510 -2.797 -17.797 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.839 -2.935 -16.663 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.222 0.326 -15.137 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.611 -1.337 -14.688 1.00 0.00 H new ATOM 421 N MET A 31 -1.113 -2.538 -14.415 1.00 0.00 N ATOM 422 CA MET A 31 0.157 -1.879 -14.132 1.00 0.00 C ATOM 423 C MET A 31 0.913 -2.608 -13.025 1.00 0.00 C ATOM 424 O MET A 31 0.402 -3.560 -12.435 1.00 0.00 O ATOM 425 CB MET A 31 -0.079 -0.422 -13.730 1.00 0.00 C ATOM 426 CG MET A 31 -0.140 0.532 -14.911 1.00 0.00 C ATOM 427 SD MET A 31 -0.235 2.260 -14.405 1.00 0.00 S ATOM 428 CE MET A 31 -1.988 2.420 -14.071 1.00 0.00 C ATOM 0 H MET A 31 -1.601 -2.886 -13.590 1.00 0.00 H new ATOM 0 HA MET A 31 0.762 -1.905 -15.039 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.012 -0.355 -13.171 1.00 0.00 H new ATOM 0 HB3 MET A 31 0.719 -0.105 -13.058 1.00 0.00 H new ATOM 0 HG2 MET A 31 0.742 0.388 -15.535 1.00 0.00 H new ATOM 0 HG3 MET A 31 -1.007 0.289 -15.525 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.205 3.438 -13.746 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.553 2.200 -14.977 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.274 1.720 -13.286 1.00 0.00 H new ATOM 438 N TYR A 32 2.131 -2.155 -12.750 1.00 0.00 N ATOM 439 CA TYR A 32 2.957 -2.767 -11.716 1.00 0.00 C ATOM 440 C TYR A 32 3.872 -1.732 -11.068 1.00 0.00 C ATOM 441 O TYR A 32 4.753 -1.170 -11.719 1.00 0.00 O ATOM 442 CB TYR A 32 3.793 -3.903 -12.307 1.00 0.00 C ATOM 443 CG TYR A 32 5.034 -4.224 -11.505 1.00 0.00 C ATOM 444 CD1 TYR A 32 6.217 -3.526 -11.711 1.00 0.00 C ATOM 445 CD2 TYR A 32 5.022 -5.224 -10.541 1.00 0.00 C ATOM 446 CE1 TYR A 32 7.354 -3.816 -10.981 1.00 0.00 C ATOM 447 CE2 TYR A 32 6.153 -5.520 -9.805 1.00 0.00 C ATOM 448 CZ TYR A 32 7.317 -4.813 -10.029 1.00 0.00 C ATOM 449 OH TYR A 32 8.446 -5.104 -9.299 1.00 0.00 O ATOM 0 H TYR A 32 2.568 -1.367 -13.228 1.00 0.00 H new ATOM 0 HA TYR A 32 2.295 -3.172 -10.950 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.175 -4.798 -12.378 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.086 -3.637 -13.323 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.249 -2.743 -12.454 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.113 -5.780 -10.364 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.266 -3.265 -11.155 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.127 -6.300 -9.059 1.00 0.00 H new ATOM 0 HH TYR A 32 8.490 -4.515 -8.517 1.00 0.00 H new ATOM 459 N CYS A 33 3.658 -1.487 -9.779 1.00 0.00 N ATOM 460 CA CYS A 33 4.462 -0.521 -9.040 1.00 0.00 C ATOM 461 C CYS A 33 5.880 -1.042 -8.829 1.00 0.00 C ATOM 462 O CYS A 33 6.093 -2.243 -8.658 1.00 0.00 O ATOM 463 CB CYS A 33 3.813 -0.214 -7.689 1.00 0.00 C ATOM 464 SG CYS A 33 4.289 1.397 -6.985 1.00 0.00 S ATOM 0 H CYS A 33 2.934 -1.945 -9.225 1.00 0.00 H new ATOM 0 HA CYS A 33 4.515 0.396 -9.627 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.729 -0.243 -7.804 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.080 -1.000 -6.983 1.00 0.00 H new ATOM 0 HG CYS A 33 3.459 2.311 -7.393 1.00 0.00 H new ATOM 469 N VAL A 34 6.848 -0.131 -8.842 1.00 0.00 N ATOM 470 CA VAL A 34 8.246 -0.497 -8.651 1.00 0.00 C ATOM 471 C VAL A 34 8.629 -0.450 -7.176 1.00 0.00 C ATOM 472 O VAL A 34 9.228 -1.388 -6.650 1.00 0.00 O ATOM 473 CB VAL A 34 9.183 0.433 -9.444 1.00 0.00 C ATOM 474 CG1 VAL A 34 10.638 0.072 -9.184 1.00 0.00 C ATOM 475 CG2 VAL A 34 8.867 0.367 -10.930 1.00 0.00 C ATOM 0 H VAL A 34 6.689 0.867 -8.983 1.00 0.00 H new ATOM 0 HA VAL A 34 8.360 -1.516 -9.021 1.00 0.00 H new ATOM 0 HB VAL A 34 9.021 1.457 -9.107 1.00 0.00 H new ATOM 0 HG11 VAL A 34 11.286 0.739 -9.752 1.00 0.00 H new ATOM 0 HG12 VAL A 34 10.854 0.175 -8.121 1.00 0.00 H new ATOM 0 HG13 VAL A 34 10.818 -0.958 -9.492 1.00 0.00 H new ATOM 0 HG21 VAL A 34 9.539 1.030 -11.475 1.00 0.00 H new ATOM 0 HG22 VAL A 34 9.000 -0.655 -11.285 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.836 0.678 -11.097 1.00 0.00 H new ATOM 485 N SER A 35 8.280 0.648 -6.514 1.00 0.00 N ATOM 486 CA SER A 35 8.590 0.819 -5.100 1.00 0.00 C ATOM 487 C SER A 35 7.890 -0.243 -4.257 1.00 0.00 C ATOM 488 O SER A 35 8.472 -0.792 -3.322 1.00 0.00 O ATOM 489 CB SER A 35 8.174 2.215 -4.630 1.00 0.00 C ATOM 490 OG SER A 35 8.743 2.518 -3.368 1.00 0.00 O ATOM 0 H SER A 35 7.782 1.433 -6.934 1.00 0.00 H new ATOM 0 HA SER A 35 9.667 0.706 -4.974 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.489 2.958 -5.363 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.087 2.272 -4.566 1.00 0.00 H new ATOM 0 HG SER A 35 8.464 3.415 -3.090 1.00 0.00 H new ATOM 496 N ASP A 36 6.638 -0.527 -4.597 1.00 0.00 N ATOM 497 CA ASP A 36 5.857 -1.524 -3.873 1.00 0.00 C ATOM 498 C ASP A 36 6.088 -2.918 -4.449 1.00 0.00 C ATOM 499 O ASP A 36 6.140 -3.903 -3.713 1.00 0.00 O ATOM 500 CB ASP A 36 4.368 -1.176 -3.930 1.00 0.00 C ATOM 501 CG ASP A 36 4.024 0.033 -3.083 1.00 0.00 C ATOM 502 OD1 ASP A 36 4.479 1.146 -3.424 1.00 0.00 O ATOM 503 OD2 ASP A 36 3.299 -0.132 -2.081 1.00 0.00 O ATOM 0 H ASP A 36 6.142 -0.081 -5.369 1.00 0.00 H new ATOM 0 HA ASP A 36 6.184 -1.521 -2.833 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.082 -0.985 -4.964 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.784 -2.032 -3.591 1.00 0.00 H new ATOM 508 N ASP A 37 6.226 -2.992 -5.768 1.00 0.00 N ATOM 509 CA ASP A 37 6.452 -4.265 -6.442 1.00 0.00 C ATOM 510 C ASP A 37 5.222 -5.161 -6.338 1.00 0.00 C ATOM 511 O ASP A 37 5.333 -6.349 -6.033 1.00 0.00 O ATOM 512 CB ASP A 37 7.668 -4.974 -5.845 1.00 0.00 C ATOM 513 CG ASP A 37 8.835 -4.033 -5.619 1.00 0.00 C ATOM 514 OD1 ASP A 37 9.635 -3.845 -6.559 1.00 0.00 O ATOM 515 OD2 ASP A 37 8.948 -3.485 -4.502 1.00 0.00 O ATOM 0 H ASP A 37 6.185 -2.186 -6.392 1.00 0.00 H new ATOM 0 HA ASP A 37 6.642 -4.061 -7.496 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.388 -5.434 -4.897 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.978 -5.779 -6.511 1.00 0.00 H new ATOM 520 N GLN A 38 4.052 -4.584 -6.591 1.00 0.00 N ATOM 521 CA GLN A 38 2.802 -5.331 -6.524 1.00 0.00 C ATOM 522 C GLN A 38 1.896 -4.984 -7.700 1.00 0.00 C ATOM 523 O GLN A 38 2.049 -3.935 -8.327 1.00 0.00 O ATOM 524 CB GLN A 38 2.081 -5.041 -5.206 1.00 0.00 C ATOM 525 CG GLN A 38 0.807 -5.850 -5.018 1.00 0.00 C ATOM 526 CD GLN A 38 1.017 -7.332 -5.258 1.00 0.00 C ATOM 527 OE1 GLN A 38 2.073 -7.880 -4.941 1.00 0.00 O ATOM 528 NE2 GLN A 38 0.009 -7.990 -5.819 1.00 0.00 N ATOM 0 H GLN A 38 3.944 -3.602 -6.844 1.00 0.00 H new ATOM 0 HA GLN A 38 3.040 -6.394 -6.574 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.759 -5.248 -4.378 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.837 -3.980 -5.161 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.431 -5.699 -4.006 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.042 -5.480 -5.701 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.848 -7.496 -6.066 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.092 -8.990 -6.003 1.00 0.00 H new ATOM 537 N LEU A 39 0.952 -5.871 -7.996 1.00 0.00 N ATOM 538 CA LEU A 39 0.021 -5.659 -9.098 1.00 0.00 C ATOM 539 C LEU A 39 -1.031 -4.617 -8.729 1.00 0.00 C ATOM 540 O LEU A 39 -1.665 -4.707 -7.678 1.00 0.00 O ATOM 541 CB LEU A 39 -0.659 -6.975 -9.478 1.00 0.00 C ATOM 542 CG LEU A 39 0.258 -8.075 -10.013 1.00 0.00 C ATOM 543 CD1 LEU A 39 -0.522 -9.361 -10.233 1.00 0.00 C ATOM 544 CD2 LEU A 39 0.929 -7.629 -11.304 1.00 0.00 C ATOM 0 H LEU A 39 0.811 -6.744 -7.488 1.00 0.00 H new ATOM 0 HA LEU A 39 0.587 -5.290 -9.953 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.179 -7.359 -8.600 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.418 -6.764 -10.231 1.00 0.00 H new ATOM 0 HG LEU A 39 1.033 -8.267 -9.271 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.148 -10.132 -10.614 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.954 -9.690 -9.288 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.319 -9.184 -10.955 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.578 -8.424 -11.670 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.168 -7.408 -12.052 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.523 -6.734 -11.115 1.00 0.00 H new ATOM 556 N ILE A 40 -1.212 -3.632 -9.602 1.00 0.00 N ATOM 557 CA ILE A 40 -2.189 -2.576 -9.370 1.00 0.00 C ATOM 558 C ILE A 40 -2.949 -2.239 -10.648 1.00 0.00 C ATOM 559 O ILE A 40 -2.562 -2.653 -11.741 1.00 0.00 O ATOM 560 CB ILE A 40 -1.520 -1.298 -8.831 1.00 0.00 C ATOM 561 CG1 ILE A 40 -0.578 -0.708 -9.882 1.00 0.00 C ATOM 562 CG2 ILE A 40 -0.765 -1.597 -7.544 1.00 0.00 C ATOM 563 CD1 ILE A 40 -0.443 0.797 -9.796 1.00 0.00 C ATOM 0 H ILE A 40 -0.695 -3.543 -10.477 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.888 -2.952 -8.623 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.296 -0.564 -8.612 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.407 -1.160 -9.770 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -0.940 -0.976 -10.874 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.298 -0.684 -7.176 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.459 -1.977 -6.795 1.00 0.00 H new ATOM 0 HG23 ILE A 40 0.004 -2.345 -7.739 1.00 0.00 H new ATOM 0 HD11 ILE A 40 0.240 1.146 -10.571 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.420 1.259 -9.939 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.051 1.072 -8.817 1.00 0.00 H new ATOM 575 N CYS A 41 -4.032 -1.482 -10.504 1.00 0.00 N ATOM 576 CA CYS A 41 -4.846 -1.086 -11.647 1.00 0.00 C ATOM 577 C CYS A 41 -4.737 0.415 -11.899 1.00 0.00 C ATOM 578 O CYS A 41 -3.965 1.111 -11.240 1.00 0.00 O ATOM 579 CB CYS A 41 -6.308 -1.471 -11.415 1.00 0.00 C ATOM 580 SG CYS A 41 -7.177 -0.406 -10.220 1.00 0.00 S ATOM 0 H CYS A 41 -4.366 -1.131 -9.607 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.474 -1.611 -12.526 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.837 -1.437 -12.367 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.350 -2.502 -11.064 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.495 -0.347 -9.115 1.00 0.00 H new ATOM 585 N ALA A 42 -5.517 0.906 -12.856 1.00 0.00 N ATOM 586 CA ALA A 42 -5.510 2.324 -13.194 1.00 0.00 C ATOM 587 C ALA A 42 -5.932 3.175 -12.000 1.00 0.00 C ATOM 588 O ALA A 42 -5.234 4.115 -11.617 1.00 0.00 O ATOM 589 CB ALA A 42 -6.424 2.588 -14.381 1.00 0.00 C ATOM 0 H ALA A 42 -6.162 0.343 -13.411 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.491 2.603 -13.464 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.409 3.651 -14.622 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.077 2.016 -15.241 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.441 2.287 -14.131 1.00 0.00 H new ATOM 595 N LEU A 43 -7.077 2.839 -11.416 1.00 0.00 N ATOM 596 CA LEU A 43 -7.592 3.573 -10.265 1.00 0.00 C ATOM 597 C LEU A 43 -6.591 3.553 -9.114 1.00 0.00 C ATOM 598 O LEU A 43 -6.483 4.517 -8.355 1.00 0.00 O ATOM 599 CB LEU A 43 -8.923 2.974 -9.808 1.00 0.00 C ATOM 600 CG LEU A 43 -10.163 3.426 -10.580 1.00 0.00 C ATOM 601 CD1 LEU A 43 -11.377 2.610 -10.164 1.00 0.00 C ATOM 602 CD2 LEU A 43 -10.415 4.911 -10.361 1.00 0.00 C ATOM 0 H LEU A 43 -7.666 2.064 -11.720 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.750 4.608 -10.567 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.853 1.888 -9.877 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -9.066 3.218 -8.755 1.00 0.00 H new ATOM 0 HG LEU A 43 -9.987 3.261 -11.643 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -12.250 2.946 -10.724 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -11.196 1.556 -10.373 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.557 2.743 -9.097 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.301 5.216 -10.918 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -10.571 5.101 -9.299 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -9.554 5.481 -10.709 1.00 0.00 H new ATOM 614 N CYS A 44 -5.859 2.451 -8.992 1.00 0.00 N ATOM 615 CA CYS A 44 -4.864 2.306 -7.936 1.00 0.00 C ATOM 616 C CYS A 44 -3.821 3.417 -8.014 1.00 0.00 C ATOM 617 O CYS A 44 -3.250 3.820 -7.001 1.00 0.00 O ATOM 618 CB CYS A 44 -4.180 0.941 -8.034 1.00 0.00 C ATOM 619 SG CYS A 44 -5.017 -0.379 -7.099 1.00 0.00 S ATOM 0 H CYS A 44 -5.936 1.645 -9.612 1.00 0.00 H new ATOM 0 HA CYS A 44 -5.376 2.380 -6.977 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.124 0.649 -9.083 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.155 1.033 -7.674 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.366 -1.494 -7.245 1.00 0.00 H new ATOM 624 N LYS A 45 -3.578 3.908 -9.224 1.00 0.00 N ATOM 625 CA LYS A 45 -2.606 4.974 -9.437 1.00 0.00 C ATOM 626 C LYS A 45 -3.297 6.330 -9.532 1.00 0.00 C ATOM 627 O LYS A 45 -2.784 7.336 -9.039 1.00 0.00 O ATOM 628 CB LYS A 45 -1.800 4.710 -10.711 1.00 0.00 C ATOM 629 CG LYS A 45 -0.385 5.259 -10.660 1.00 0.00 C ATOM 630 CD LYS A 45 -0.347 6.736 -11.014 1.00 0.00 C ATOM 631 CE LYS A 45 0.989 7.128 -11.626 1.00 0.00 C ATOM 632 NZ LYS A 45 0.994 6.954 -13.105 1.00 0.00 N ATOM 0 H LYS A 45 -4.041 3.584 -10.073 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.929 4.990 -8.583 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.758 3.635 -10.888 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.322 5.152 -11.559 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.027 5.112 -9.662 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.248 4.702 -11.351 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.150 6.964 -11.715 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.527 7.331 -10.118 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.209 8.167 -11.382 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.782 6.522 -11.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.975 6.949 -13.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.536 6.053 -13.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.475 7.738 -13.549 1.00 0.00 H new ATOM 646 N LEU A 46 -4.464 6.351 -10.168 1.00 0.00 N ATOM 647 CA LEU A 46 -5.226 7.585 -10.326 1.00 0.00 C ATOM 648 C LEU A 46 -5.606 8.168 -8.969 1.00 0.00 C ATOM 649 O LEU A 46 -5.027 9.159 -8.523 1.00 0.00 O ATOM 650 CB LEU A 46 -6.487 7.326 -11.153 1.00 0.00 C ATOM 651 CG LEU A 46 -6.350 7.520 -12.664 1.00 0.00 C ATOM 652 CD1 LEU A 46 -5.236 6.644 -13.216 1.00 0.00 C ATOM 653 CD2 LEU A 46 -7.667 7.214 -13.362 1.00 0.00 C ATOM 0 H LEU A 46 -4.902 5.528 -10.582 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.598 8.307 -10.848 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.816 6.304 -10.966 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.276 7.986 -10.792 1.00 0.00 H new ATOM 0 HG LEU A 46 -6.093 8.562 -12.856 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.153 6.796 -14.292 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -4.293 6.911 -12.739 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.462 5.597 -13.013 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -7.551 7.357 -14.436 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -7.953 6.181 -13.162 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.441 7.884 -12.988 1.00 0.00 H new ATOM 665 N VAL A 47 -6.581 7.545 -8.314 1.00 0.00 N ATOM 666 CA VAL A 47 -7.036 8.000 -7.006 1.00 0.00 C ATOM 667 C VAL A 47 -6.955 6.880 -5.975 1.00 0.00 C ATOM 668 O VAL A 47 -7.722 6.849 -5.015 1.00 0.00 O ATOM 669 CB VAL A 47 -8.484 8.523 -7.066 1.00 0.00 C ATOM 670 CG1 VAL A 47 -8.616 9.610 -8.122 1.00 0.00 C ATOM 671 CG2 VAL A 47 -9.451 7.382 -7.339 1.00 0.00 C ATOM 0 H VAL A 47 -7.071 6.724 -8.668 1.00 0.00 H new ATOM 0 HA VAL A 47 -6.375 8.814 -6.707 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.735 8.958 -6.099 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.645 9.967 -8.150 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -7.951 10.438 -7.877 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.346 9.205 -9.097 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -10.469 7.769 -7.378 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -9.203 6.915 -8.292 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -9.375 6.642 -6.542 1.00 0.00 H new ATOM 681 N GLY A 48 -6.017 5.960 -6.182 1.00 0.00 N ATOM 682 CA GLY A 48 -5.851 4.850 -5.263 1.00 0.00 C ATOM 683 C GLY A 48 -4.861 5.156 -4.157 1.00 0.00 C ATOM 684 O GLY A 48 -5.039 6.111 -3.401 1.00 0.00 O ATOM 0 H GLY A 48 -5.369 5.964 -6.970 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -6.816 4.599 -4.823 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -5.514 3.972 -5.815 1.00 0.00 H new ATOM 688 N ARG A 49 -3.815 4.342 -4.060 1.00 0.00 N ATOM 689 CA ARG A 49 -2.793 4.529 -3.036 1.00 0.00 C ATOM 690 C ARG A 49 -1.457 4.913 -3.665 1.00 0.00 C ATOM 691 O ARG A 49 -0.762 5.804 -3.175 1.00 0.00 O ATOM 692 CB ARG A 49 -2.631 3.253 -2.208 1.00 0.00 C ATOM 693 CG ARG A 49 -2.133 2.064 -3.013 1.00 0.00 C ATOM 694 CD ARG A 49 -2.333 0.758 -2.260 1.00 0.00 C ATOM 695 NE ARG A 49 -1.597 0.735 -0.999 1.00 0.00 N ATOM 696 CZ ARG A 49 -1.370 -0.371 -0.300 1.00 0.00 C ATOM 697 NH1 ARG A 49 -1.819 -1.539 -0.737 1.00 0.00 N ATOM 698 NH2 ARG A 49 -0.691 -0.311 0.839 1.00 0.00 N ATOM 0 H ARG A 49 -3.653 3.547 -4.678 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.114 5.340 -2.382 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.935 3.446 -1.392 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.590 2.999 -1.756 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.662 2.021 -3.965 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -1.075 2.195 -3.241 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -3.395 0.612 -2.063 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -2.008 -0.074 -2.885 1.00 0.00 H new ATOM 0 HE ARG A 49 -1.237 1.617 -0.635 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.340 -1.590 -1.612 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -1.643 -2.387 -0.198 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -0.343 0.586 1.179 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -0.518 -1.161 1.375 1.00 0.00 H new ATOM 712 N HIS A 50 -1.104 4.235 -4.752 1.00 0.00 N ATOM 713 CA HIS A 50 0.149 4.506 -5.448 1.00 0.00 C ATOM 714 C HIS A 50 0.010 5.715 -6.367 1.00 0.00 C ATOM 715 O HIS A 50 0.357 5.654 -7.547 1.00 0.00 O ATOM 716 CB HIS A 50 0.582 3.283 -6.258 1.00 0.00 C ATOM 717 CG HIS A 50 0.403 1.987 -5.527 1.00 0.00 C ATOM 718 ND1 HIS A 50 1.434 1.340 -4.879 1.00 0.00 N ATOM 719 CD2 HIS A 50 -0.696 1.219 -5.343 1.00 0.00 C ATOM 720 CE1 HIS A 50 0.977 0.229 -4.330 1.00 0.00 C ATOM 721 NE2 HIS A 50 -0.313 0.132 -4.596 1.00 0.00 N ATOM 0 H HIS A 50 -1.667 3.494 -5.170 1.00 0.00 H new ATOM 0 HA HIS A 50 0.911 4.726 -4.700 1.00 0.00 H new ATOM 0 HB2 HIS A 50 0.010 3.250 -7.185 1.00 0.00 H new ATOM 0 HB3 HIS A 50 1.631 3.393 -6.535 1.00 0.00 H new ATOM 0 HD1 HIS A 50 2.399 1.668 -4.831 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -1.689 1.423 -5.714 1.00 0.00 H new ATOM 0 HE1 HIS A 50 1.559 -0.480 -3.760 1.00 0.00 H new ATOM 729 N ARG A 51 -0.500 6.813 -5.819 1.00 0.00 N ATOM 730 CA ARG A 51 -0.687 8.037 -6.590 1.00 0.00 C ATOM 731 C ARG A 51 0.653 8.706 -6.882 1.00 0.00 C ATOM 732 O ARG A 51 0.899 9.165 -7.997 1.00 0.00 O ATOM 733 CB ARG A 51 -1.600 9.006 -5.837 1.00 0.00 C ATOM 734 CG ARG A 51 -3.042 8.535 -5.741 1.00 0.00 C ATOM 735 CD ARG A 51 -3.970 9.663 -5.320 1.00 0.00 C ATOM 736 NE ARG A 51 -5.127 9.172 -4.577 1.00 0.00 N ATOM 737 CZ ARG A 51 -6.192 9.915 -4.300 1.00 0.00 C ATOM 738 NH1 ARG A 51 -6.247 11.177 -4.703 1.00 0.00 N ATOM 739 NH2 ARG A 51 -7.206 9.396 -3.619 1.00 0.00 N ATOM 0 H ARG A 51 -0.791 6.880 -4.844 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.155 7.771 -7.538 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -1.207 9.154 -4.831 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -1.576 9.976 -6.335 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -3.362 8.140 -6.705 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -3.112 7.718 -5.023 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -3.419 10.375 -4.705 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -4.309 10.202 -6.204 1.00 0.00 H new ATOM 0 HE ARG A 51 -5.117 8.205 -4.253 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -5.470 11.579 -5.227 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -7.066 11.746 -4.489 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.168 8.425 -3.308 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.024 9.968 -3.407 1.00 0.00 H new ATOM 753 N ASP A 52 1.515 8.757 -5.872 1.00 0.00 N ATOM 754 CA ASP A 52 2.830 9.369 -6.019 1.00 0.00 C ATOM 755 C ASP A 52 3.926 8.308 -6.017 1.00 0.00 C ATOM 756 O ASP A 52 4.943 8.453 -5.338 1.00 0.00 O ATOM 757 CB ASP A 52 3.076 10.376 -4.895 1.00 0.00 C ATOM 758 CG ASP A 52 4.449 11.013 -4.979 1.00 0.00 C ATOM 759 OD1 ASP A 52 4.668 11.836 -5.892 1.00 0.00 O ATOM 760 OD2 ASP A 52 5.306 10.689 -4.130 1.00 0.00 O ATOM 0 H ASP A 52 1.326 8.382 -4.943 1.00 0.00 H new ATOM 0 HA ASP A 52 2.856 9.891 -6.976 1.00 0.00 H new ATOM 0 HB2 ASP A 52 2.314 11.155 -4.936 1.00 0.00 H new ATOM 0 HB3 ASP A 52 2.969 9.875 -3.933 1.00 0.00 H new ATOM 765 N HIS A 53 3.712 7.241 -6.781 1.00 0.00 N ATOM 766 CA HIS A 53 4.682 6.155 -6.867 1.00 0.00 C ATOM 767 C HIS A 53 5.144 5.952 -8.307 1.00 0.00 C ATOM 768 O HIS A 53 4.618 6.574 -9.230 1.00 0.00 O ATOM 769 CB HIS A 53 4.078 4.860 -6.325 1.00 0.00 C ATOM 770 CG HIS A 53 4.163 4.737 -4.835 1.00 0.00 C ATOM 771 ND1 HIS A 53 4.148 3.525 -4.177 1.00 0.00 N ATOM 772 CD2 HIS A 53 4.266 5.684 -3.873 1.00 0.00 C ATOM 773 CE1 HIS A 53 4.236 3.731 -2.875 1.00 0.00 C ATOM 774 NE2 HIS A 53 4.310 5.033 -2.664 1.00 0.00 N ATOM 0 H HIS A 53 2.876 7.105 -7.349 1.00 0.00 H new ATOM 0 HA HIS A 53 5.547 6.424 -6.261 1.00 0.00 H new ATOM 0 HB2 HIS A 53 3.032 4.802 -6.627 1.00 0.00 H new ATOM 0 HB3 HIS A 53 4.589 4.012 -6.781 1.00 0.00 H new ATOM 0 HD1 HIS A 53 4.080 2.612 -4.626 1.00 0.00 H new ATOM 0 HD2 HIS A 53 4.306 6.752 -4.027 1.00 0.00 H new ATOM 0 HE1 HIS A 53 4.246 2.966 -2.113 1.00 0.00 H new ATOM 782 N GLN A 54 6.129 5.079 -8.490 1.00 0.00 N ATOM 783 CA GLN A 54 6.661 4.796 -9.817 1.00 0.00 C ATOM 784 C GLN A 54 6.057 3.516 -10.385 1.00 0.00 C ATOM 785 O GLN A 54 6.511 2.413 -10.078 1.00 0.00 O ATOM 786 CB GLN A 54 8.185 4.674 -9.763 1.00 0.00 C ATOM 787 CG GLN A 54 8.805 4.203 -11.069 1.00 0.00 C ATOM 788 CD GLN A 54 10.190 3.618 -10.881 1.00 0.00 C ATOM 789 OE1 GLN A 54 10.632 3.388 -9.755 1.00 0.00 O ATOM 790 NE2 GLN A 54 10.886 3.374 -11.986 1.00 0.00 N ATOM 0 H GLN A 54 6.574 4.556 -7.736 1.00 0.00 H new ATOM 0 HA GLN A 54 6.392 5.624 -10.472 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.609 5.642 -9.498 1.00 0.00 H new ATOM 0 HB3 GLN A 54 8.457 3.978 -8.969 1.00 0.00 H new ATOM 0 HG2 GLN A 54 8.157 3.454 -11.525 1.00 0.00 H new ATOM 0 HG3 GLN A 54 8.860 5.041 -11.763 1.00 0.00 H new ATOM 0 HE21 GLN A 54 10.481 3.580 -12.899 1.00 0.00 H new ATOM 0 HE22 GLN A 54 11.825 2.981 -11.921 1.00 0.00 H new ATOM 799 N VAL A 55 5.029 3.669 -11.214 1.00 0.00 N ATOM 800 CA VAL A 55 4.362 2.526 -11.825 1.00 0.00 C ATOM 801 C VAL A 55 4.941 2.224 -13.203 1.00 0.00 C ATOM 802 O VAL A 55 5.335 3.132 -13.934 1.00 0.00 O ATOM 803 CB VAL A 55 2.847 2.765 -11.958 1.00 0.00 C ATOM 804 CG1 VAL A 55 2.203 2.886 -10.585 1.00 0.00 C ATOM 805 CG2 VAL A 55 2.575 4.006 -12.794 1.00 0.00 C ATOM 0 H VAL A 55 4.640 4.574 -11.478 1.00 0.00 H new ATOM 0 HA VAL A 55 4.531 1.673 -11.168 1.00 0.00 H new ATOM 0 HB VAL A 55 2.405 1.908 -12.466 1.00 0.00 H new ATOM 0 HG11 VAL A 55 1.132 3.055 -10.699 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.368 1.966 -10.024 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.647 3.724 -10.047 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.499 4.160 -12.878 1.00 0.00 H new ATOM 0 HG22 VAL A 55 3.029 4.874 -12.316 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.001 3.875 -13.789 1.00 0.00 H new ATOM 815 N ALA A 56 4.988 0.942 -13.551 1.00 0.00 N ATOM 816 CA ALA A 56 5.516 0.520 -14.842 1.00 0.00 C ATOM 817 C ALA A 56 4.547 -0.419 -15.551 1.00 0.00 C ATOM 818 O ALA A 56 4.406 -1.582 -15.173 1.00 0.00 O ATOM 819 CB ALA A 56 6.870 -0.150 -14.665 1.00 0.00 C ATOM 0 H ALA A 56 4.667 0.178 -12.957 1.00 0.00 H new ATOM 0 HA ALA A 56 5.641 1.407 -15.463 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.252 -0.460 -15.637 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.567 0.553 -14.208 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.762 -1.024 -14.022 1.00 0.00 H new ATOM 825 N SER A 57 3.880 0.092 -16.581 1.00 0.00 N ATOM 826 CA SER A 57 2.920 -0.701 -17.340 1.00 0.00 C ATOM 827 C SER A 57 3.468 -2.097 -17.619 1.00 0.00 C ATOM 828 O SER A 57 4.682 -2.303 -17.657 1.00 0.00 O ATOM 829 CB SER A 57 2.578 -0.002 -18.657 1.00 0.00 C ATOM 830 OG SER A 57 1.323 -0.435 -19.153 1.00 0.00 O ATOM 0 H SER A 57 3.987 1.052 -16.909 1.00 0.00 H new ATOM 0 HA SER A 57 2.014 -0.799 -16.743 1.00 0.00 H new ATOM 0 HB2 SER A 57 2.560 1.077 -18.506 1.00 0.00 H new ATOM 0 HB3 SER A 57 3.354 -0.208 -19.394 1.00 0.00 H new ATOM 0 HG SER A 57 1.127 0.028 -19.994 1.00 0.00 H new