USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 453 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 62 GLN : amide:sc= -1.23 X(o=-2.5,f=-2.6) USER MOD Set 1.2: A 64 TYR OH : rot 180:sc= -1.25 USER MOD Set 2.1: A 44 CYS SG : rot 151:sc= 0.922 USER MOD Set 2.2: A 47 CYS SG : rot -5:sc= 0.858! USER MOD Set 2.3: A 65 CYS SG : rot -126:sc= -0.139 USER MOD Set 2.4: A 68 HIS : no HE2:sc= -2.23! C(o=-0.58!,f=-1.5!) USER MOD Set 3.1: A 42 TYR OH : rot 27:sc= 1.02 USER MOD Set 3.2: A 56 HIS : no HD1:sc= -0.573 K(o=0.44,f=-16!) USER MOD Set 4.1: A 18 CYS SG : rot 157:sc= -0.805! USER MOD Set 4.2: A 21 CYS SG : rot -5:sc= 0.579! USER MOD Set 4.3: A 23 THR OG1 : rot 180:sc= -0.195 USER MOD Set 4.4: A 38 HIS : no HE2:sc= -5.45! C(o=-6.8!,f=-10!) USER MOD Set 4.5: A 41 CYS SG : rot 175:sc= -0.932 USER MOD Single : A 17 MET CE :methyl 165:sc= -0.0506 (180deg=-0.469) USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= -0.872 (180deg=-1.28) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= -5.73! C(o=-5.7!,f=-7.7!) USER MOD Single : A 45 THR OG1 : rot 82:sc= 0.232 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ -165:sc=-0.000391 (180deg=-0.103) USER MOD ----------------------------------------------------------------- ATOM 185 N PRO A 16 -15.067 -7.999 -3.134 1.00 0.00 N ATOM 186 CA PRO A 16 -13.771 -8.133 -2.462 1.00 0.00 C ATOM 187 C PRO A 16 -13.644 -7.206 -1.257 1.00 0.00 C ATOM 188 O PRO A 16 -13.233 -6.054 -1.390 1.00 0.00 O ATOM 189 CB PRO A 16 -12.767 -7.739 -3.548 1.00 0.00 C ATOM 190 CG PRO A 16 -13.532 -6.851 -4.467 1.00 0.00 C ATOM 191 CD PRO A 16 -14.946 -7.362 -4.456 1.00 0.00 C ATOM 0 HA PRO A 16 -13.619 -9.137 -2.065 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -11.907 -7.222 -3.123 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.385 -8.616 -4.071 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.489 -5.814 -4.133 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.115 -6.879 -5.474 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -15.667 -6.554 -4.580 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -15.123 -8.073 -5.263 1.00 0.00 H new ATOM 199 N MET A 17 -13.999 -7.718 -0.083 1.00 0.00 N ATOM 200 CA MET A 17 -13.923 -6.936 1.145 1.00 0.00 C ATOM 201 C MET A 17 -12.512 -6.396 1.359 1.00 0.00 C ATOM 202 O MET A 17 -11.527 -7.108 1.159 1.00 0.00 O ATOM 203 CB MET A 17 -14.343 -7.788 2.344 1.00 0.00 C ATOM 204 CG MET A 17 -13.318 -8.842 2.730 1.00 0.00 C ATOM 205 SD MET A 17 -13.610 -9.528 4.372 1.00 0.00 S ATOM 206 CE MET A 17 -15.344 -9.961 4.254 1.00 0.00 C ATOM 0 H MET A 17 -14.342 -8.670 0.044 1.00 0.00 H new ATOM 0 HA MET A 17 -14.606 -6.092 1.052 1.00 0.00 H new ATOM 0 HB2 MET A 17 -14.520 -7.135 3.199 1.00 0.00 H new ATOM 0 HB3 MET A 17 -15.289 -8.279 2.117 1.00 0.00 H new ATOM 0 HG2 MET A 17 -13.337 -9.647 1.996 1.00 0.00 H new ATOM 0 HG3 MET A 17 -12.321 -8.403 2.696 1.00 0.00 H new ATOM 0 HE1 MET A 17 -15.609 -10.629 5.074 1.00 0.00 H new ATOM 0 HE2 MET A 17 -15.950 -9.057 4.313 1.00 0.00 H new ATOM 0 HE3 MET A 17 -15.530 -10.461 3.304 1.00 0.00 H new ATOM 216 N CYS A 18 -12.422 -5.135 1.767 1.00 0.00 N ATOM 217 CA CYS A 18 -11.132 -4.499 2.007 1.00 0.00 C ATOM 218 C CYS A 18 -10.358 -5.234 3.097 1.00 0.00 C ATOM 219 O CYS A 18 -10.944 -5.747 4.051 1.00 0.00 O ATOM 220 CB CYS A 18 -11.328 -3.035 2.405 1.00 0.00 C ATOM 221 SG CYS A 18 -9.829 -2.237 3.065 1.00 0.00 S ATOM 0 H CYS A 18 -13.227 -4.533 1.938 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.555 -4.544 1.083 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.671 -2.476 1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -12.118 -2.976 3.154 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.922 -0.949 2.917 1.00 0.00 H new ATOM 226 N ASP A 19 -9.039 -5.282 2.948 1.00 0.00 N ATOM 227 CA ASP A 19 -8.183 -5.953 3.920 1.00 0.00 C ATOM 228 C ASP A 19 -7.890 -5.041 5.108 1.00 0.00 C ATOM 229 O ASP A 19 -7.872 -5.485 6.256 1.00 0.00 O ATOM 230 CB ASP A 19 -6.874 -6.391 3.262 1.00 0.00 C ATOM 231 CG ASP A 19 -6.103 -7.383 4.111 1.00 0.00 C ATOM 232 OD1 ASP A 19 -6.328 -8.601 3.952 1.00 0.00 O ATOM 233 OD2 ASP A 19 -5.275 -6.942 4.935 1.00 0.00 O ATOM 0 H ASP A 19 -8.539 -4.864 2.163 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.710 -6.835 4.284 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.090 -6.838 2.292 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.252 -5.515 3.078 1.00 0.00 H new ATOM 238 N LYS A 20 -7.660 -3.764 4.823 1.00 0.00 N ATOM 239 CA LYS A 20 -7.367 -2.788 5.867 1.00 0.00 C ATOM 240 C LYS A 20 -8.426 -2.831 6.964 1.00 0.00 C ATOM 241 O LYS A 20 -8.131 -3.162 8.113 1.00 0.00 O ATOM 242 CB LYS A 20 -7.293 -1.381 5.271 1.00 0.00 C ATOM 243 CG LYS A 20 -7.073 -0.292 6.307 1.00 0.00 C ATOM 244 CD LYS A 20 -5.598 0.035 6.469 1.00 0.00 C ATOM 245 CE LYS A 20 -5.388 1.497 6.834 1.00 0.00 C ATOM 246 NZ LYS A 20 -5.813 2.409 5.736 1.00 0.00 N ATOM 0 H LYS A 20 -7.671 -3.380 3.878 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.402 -3.042 6.307 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.483 -1.346 4.542 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.217 -1.175 4.731 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.615 0.606 6.012 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.483 -0.612 7.265 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.166 -0.600 7.243 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.071 -0.189 5.542 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.951 1.730 7.738 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.336 1.667 7.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.387 3.347 5.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.499 2.023 4.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.849 2.495 5.738 1.00 0.00 H new ATOM 260 N CYS A 21 -9.660 -2.497 6.603 1.00 0.00 N ATOM 261 CA CYS A 21 -10.763 -2.498 7.556 1.00 0.00 C ATOM 262 C CYS A 21 -11.434 -3.868 7.609 1.00 0.00 C ATOM 263 O CYS A 21 -11.394 -4.551 8.631 1.00 0.00 O ATOM 264 CB CYS A 21 -11.791 -1.429 7.180 1.00 0.00 C ATOM 265 SG CYS A 21 -12.019 -1.215 5.385 1.00 0.00 S ATOM 0 H CYS A 21 -9.921 -2.222 5.656 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.358 -2.272 8.543 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -12.750 -1.688 7.629 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.484 -0.477 7.612 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.166 -1.960 4.747 1.00 0.00 H new ATOM 270 N GLY A 22 -12.051 -4.262 6.499 1.00 0.00 N ATOM 271 CA GLY A 22 -12.722 -5.548 6.440 1.00 0.00 C ATOM 272 C GLY A 22 -14.188 -5.421 6.077 1.00 0.00 C ATOM 273 O GLY A 22 -15.058 -5.923 6.788 1.00 0.00 O ATOM 0 H GLY A 22 -12.098 -3.714 5.640 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.223 -6.181 5.707 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.632 -6.046 7.405 1.00 0.00 H new ATOM 277 N THR A 23 -14.464 -4.745 4.966 1.00 0.00 N ATOM 278 CA THR A 23 -15.835 -4.550 4.511 1.00 0.00 C ATOM 279 C THR A 23 -15.939 -4.705 2.998 1.00 0.00 C ATOM 280 O THR A 23 -15.039 -4.307 2.260 1.00 0.00 O ATOM 281 CB THR A 23 -16.368 -3.162 4.911 1.00 0.00 C ATOM 282 OG1 THR A 23 -15.571 -2.138 4.306 1.00 0.00 O ATOM 283 CG2 THR A 23 -16.358 -2.993 6.423 1.00 0.00 C ATOM 0 H THR A 23 -13.756 -4.323 4.365 1.00 0.00 H new ATOM 0 HA THR A 23 -16.440 -5.316 4.995 1.00 0.00 H new ATOM 0 HB THR A 23 -17.396 -3.077 4.559 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.918 -1.258 4.564 1.00 0.00 H new ATOM 0 HG21 THR A 23 -16.739 -2.005 6.681 1.00 0.00 H new ATOM 0 HG22 THR A 23 -16.990 -3.756 6.879 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.338 -3.097 6.794 1.00 0.00 H new ATOM 291 N GLY A 24 -17.045 -5.287 2.541 1.00 0.00 N ATOM 292 CA GLY A 24 -17.246 -5.483 1.118 1.00 0.00 C ATOM 293 C GLY A 24 -17.017 -4.215 0.319 1.00 0.00 C ATOM 294 O GLY A 24 -17.649 -3.190 0.574 1.00 0.00 O ATOM 0 H GLY A 24 -17.804 -5.626 3.132 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -16.569 -6.260 0.762 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.261 -5.840 0.944 1.00 0.00 H new ATOM 298 N ILE A 25 -16.109 -4.284 -0.649 1.00 0.00 N ATOM 299 CA ILE A 25 -15.798 -3.132 -1.486 1.00 0.00 C ATOM 300 C ILE A 25 -16.844 -2.949 -2.580 1.00 0.00 C ATOM 301 O ILE A 25 -17.362 -3.922 -3.128 1.00 0.00 O ATOM 302 CB ILE A 25 -14.409 -3.269 -2.138 1.00 0.00 C ATOM 303 CG1 ILE A 25 -13.322 -3.340 -1.063 1.00 0.00 C ATOM 304 CG2 ILE A 25 -14.151 -2.105 -3.083 1.00 0.00 C ATOM 305 CD1 ILE A 25 -11.939 -3.600 -1.618 1.00 0.00 C ATOM 0 H ILE A 25 -15.576 -5.125 -0.873 1.00 0.00 H new ATOM 0 HA ILE A 25 -15.801 -2.258 -0.834 1.00 0.00 H new ATOM 0 HB ILE A 25 -14.384 -4.193 -2.715 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.311 -2.403 -0.507 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -13.574 -4.129 -0.354 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.166 -2.216 -3.536 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -14.911 -2.095 -3.864 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.191 -1.169 -2.526 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.220 -3.638 -0.800 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -11.933 -4.551 -2.150 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.666 -2.799 -2.305 1.00 0.00 H new ATOM 317 N VAL A 26 -17.150 -1.694 -2.895 1.00 0.00 N ATOM 318 CA VAL A 26 -18.132 -1.382 -3.926 1.00 0.00 C ATOM 319 C VAL A 26 -17.668 -0.218 -4.793 1.00 0.00 C ATOM 320 O VAL A 26 -17.486 0.898 -4.308 1.00 0.00 O ATOM 321 CB VAL A 26 -19.501 -1.036 -3.310 1.00 0.00 C ATOM 322 CG1 VAL A 26 -20.507 -0.697 -4.400 1.00 0.00 C ATOM 323 CG2 VAL A 26 -20.003 -2.185 -2.449 1.00 0.00 C ATOM 0 H VAL A 26 -16.731 -0.877 -2.450 1.00 0.00 H new ATOM 0 HA VAL A 26 -18.235 -2.273 -4.545 1.00 0.00 H new ATOM 0 HB VAL A 26 -19.382 -0.159 -2.673 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -21.468 -0.455 -3.946 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -20.150 0.160 -4.971 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -20.625 -1.552 -5.065 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -20.971 -1.924 -2.022 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -20.107 -3.080 -3.062 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -19.291 -2.376 -1.646 1.00 0.00 H new ATOM 333 N GLY A 27 -17.478 -0.485 -6.082 1.00 0.00 N ATOM 334 CA GLY A 27 -17.037 0.550 -6.998 1.00 0.00 C ATOM 335 C GLY A 27 -15.533 0.559 -7.181 1.00 0.00 C ATOM 336 O GLY A 27 -14.909 -0.494 -7.310 1.00 0.00 O ATOM 0 H GLY A 27 -17.622 -1.401 -6.508 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.517 0.403 -7.966 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.361 1.522 -6.626 1.00 0.00 H new ATOM 340 N VAL A 28 -14.947 1.753 -7.196 1.00 0.00 N ATOM 341 CA VAL A 28 -13.506 1.895 -7.366 1.00 0.00 C ATOM 342 C VAL A 28 -12.751 1.297 -6.184 1.00 0.00 C ATOM 343 O VAL A 28 -13.202 1.379 -5.041 1.00 0.00 O ATOM 344 CB VAL A 28 -13.103 3.373 -7.525 1.00 0.00 C ATOM 345 CG1 VAL A 28 -13.584 4.188 -6.334 1.00 0.00 C ATOM 346 CG2 VAL A 28 -11.596 3.498 -7.693 1.00 0.00 C ATOM 0 H VAL A 28 -15.448 2.635 -7.092 1.00 0.00 H new ATOM 0 HA VAL A 28 -13.239 1.354 -8.274 1.00 0.00 H new ATOM 0 HB VAL A 28 -13.580 3.768 -8.422 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -13.290 5.230 -6.464 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -14.670 4.123 -6.263 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -13.137 3.796 -5.420 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.328 4.549 -7.804 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.097 3.087 -6.815 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.282 2.948 -8.580 1.00 0.00 H new ATOM 356 N PHE A 29 -11.600 0.697 -6.466 1.00 0.00 N ATOM 357 CA PHE A 29 -10.782 0.085 -5.426 1.00 0.00 C ATOM 358 C PHE A 29 -9.385 -0.236 -5.951 1.00 0.00 C ATOM 359 O PHE A 29 -9.121 -0.134 -7.149 1.00 0.00 O ATOM 360 CB PHE A 29 -11.449 -1.191 -4.908 1.00 0.00 C ATOM 361 CG PHE A 29 -11.609 -2.253 -5.958 1.00 0.00 C ATOM 362 CD1 PHE A 29 -10.516 -2.987 -6.392 1.00 0.00 C ATOM 363 CD2 PHE A 29 -12.851 -2.518 -6.510 1.00 0.00 C ATOM 364 CE1 PHE A 29 -10.660 -3.965 -7.358 1.00 0.00 C ATOM 365 CE2 PHE A 29 -13.001 -3.495 -7.476 1.00 0.00 C ATOM 366 CZ PHE A 29 -11.904 -4.219 -7.901 1.00 0.00 C ATOM 0 H PHE A 29 -11.212 0.621 -7.406 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.689 0.797 -4.606 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -10.858 -1.592 -4.085 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -12.430 -0.940 -4.504 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -9.541 -2.792 -5.971 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -13.712 -1.955 -6.182 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -9.801 -4.530 -7.688 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -13.975 -3.692 -7.898 1.00 0.00 H new ATOM 0 HZ PHE A 29 -12.019 -4.982 -8.656 1.00 0.00 H new ATOM 376 N VAL A 30 -8.493 -0.623 -5.044 1.00 0.00 N ATOM 377 CA VAL A 30 -7.123 -0.958 -5.414 1.00 0.00 C ATOM 378 C VAL A 30 -6.911 -2.468 -5.424 1.00 0.00 C ATOM 379 O VAL A 30 -6.787 -3.096 -4.372 1.00 0.00 O ATOM 380 CB VAL A 30 -6.108 -0.314 -4.452 1.00 0.00 C ATOM 381 CG1 VAL A 30 -4.691 -0.739 -4.807 1.00 0.00 C ATOM 382 CG2 VAL A 30 -6.240 1.201 -4.475 1.00 0.00 C ATOM 0 H VAL A 30 -8.695 -0.712 -4.048 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.960 -0.564 -6.417 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.323 -0.660 -3.441 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.988 -0.274 -4.116 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.607 -1.823 -4.734 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.461 -0.425 -5.825 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.515 1.640 -3.789 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.053 1.567 -5.484 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.247 1.483 -4.168 1.00 0.00 H new ATOM 392 N LYS A 31 -6.869 -3.047 -6.619 1.00 0.00 N ATOM 393 CA LYS A 31 -6.670 -4.483 -6.767 1.00 0.00 C ATOM 394 C LYS A 31 -5.218 -4.862 -6.496 1.00 0.00 C ATOM 395 O LYS A 31 -4.298 -4.319 -7.111 1.00 0.00 O ATOM 396 CB LYS A 31 -7.071 -4.932 -8.175 1.00 0.00 C ATOM 397 CG LYS A 31 -7.318 -6.426 -8.289 1.00 0.00 C ATOM 398 CD LYS A 31 -6.019 -7.194 -8.469 1.00 0.00 C ATOM 399 CE LYS A 31 -6.262 -8.695 -8.523 1.00 0.00 C ATOM 400 NZ LYS A 31 -6.554 -9.160 -9.907 1.00 0.00 N ATOM 0 H LYS A 31 -6.970 -2.543 -7.500 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.302 -4.989 -6.037 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.974 -4.399 -8.474 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.286 -4.647 -8.876 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.830 -6.780 -7.394 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.978 -6.623 -9.134 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -5.528 -6.871 -9.387 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.342 -6.963 -7.647 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.386 -9.219 -8.141 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.096 -8.952 -7.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.714 -10.188 -9.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.405 -8.679 -10.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.748 -8.938 -10.525 1.00 0.00 H new ATOM 414 N LEU A 32 -5.017 -5.797 -5.574 1.00 0.00 N ATOM 415 CA LEU A 32 -3.676 -6.250 -5.222 1.00 0.00 C ATOM 416 C LEU A 32 -3.393 -7.626 -5.815 1.00 0.00 C ATOM 417 O LEU A 32 -4.306 -8.319 -6.265 1.00 0.00 O ATOM 418 CB LEU A 32 -3.513 -6.294 -3.702 1.00 0.00 C ATOM 419 CG LEU A 32 -3.053 -4.996 -3.038 1.00 0.00 C ATOM 420 CD1 LEU A 32 -4.107 -3.912 -3.197 1.00 0.00 C ATOM 421 CD2 LEU A 32 -2.744 -5.230 -1.566 1.00 0.00 C ATOM 0 H LEU A 32 -5.766 -6.256 -5.056 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.960 -5.541 -5.637 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.467 -6.585 -3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.797 -7.078 -3.456 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.141 -4.662 -3.532 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.762 -2.996 -2.718 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.279 -3.725 -4.257 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.037 -4.237 -2.730 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.418 -4.295 -1.110 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.640 -5.589 -1.059 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.953 -5.974 -1.474 1.00 0.00 H new ATOM 433 N ARG A 33 -2.122 -8.017 -5.811 1.00 0.00 N ATOM 434 CA ARG A 33 -1.719 -9.311 -6.348 1.00 0.00 C ATOM 435 C ARG A 33 -2.818 -10.350 -6.146 1.00 0.00 C ATOM 436 O ARG A 33 -3.502 -10.737 -7.094 1.00 0.00 O ATOM 437 CB ARG A 33 -0.427 -9.784 -5.680 1.00 0.00 C ATOM 438 CG ARG A 33 0.108 -11.090 -6.245 1.00 0.00 C ATOM 439 CD ARG A 33 0.846 -11.894 -5.186 1.00 0.00 C ATOM 440 NE ARG A 33 1.059 -13.278 -5.600 1.00 0.00 N ATOM 441 CZ ARG A 33 2.191 -13.719 -6.135 1.00 0.00 C ATOM 442 NH1 ARG A 33 3.208 -12.889 -6.321 1.00 0.00 N ATOM 443 NH2 ARG A 33 2.309 -14.994 -6.486 1.00 0.00 N ATOM 0 H ARG A 33 -1.354 -7.456 -5.442 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.546 -9.194 -7.418 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.334 -9.011 -5.791 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.604 -9.906 -4.611 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.717 -11.681 -6.643 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.780 -10.880 -7.077 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.808 -11.425 -4.980 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.277 -11.877 -4.256 1.00 0.00 H new ATOM 0 HE ARG A 33 0.296 -13.942 -5.471 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.122 -11.909 -6.053 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.077 -13.231 -6.732 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.529 -15.636 -6.345 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.179 -15.331 -6.897 1.00 0.00 H new ATOM 457 N ASP A 34 -2.982 -10.797 -4.906 1.00 0.00 N ATOM 458 CA ASP A 34 -3.998 -11.790 -4.579 1.00 0.00 C ATOM 459 C ASP A 34 -5.015 -11.223 -3.593 1.00 0.00 C ATOM 460 O ASP A 34 -5.979 -11.895 -3.225 1.00 0.00 O ATOM 461 CB ASP A 34 -3.346 -13.044 -3.994 1.00 0.00 C ATOM 462 CG ASP A 34 -2.864 -12.836 -2.572 1.00 0.00 C ATOM 463 OD1 ASP A 34 -3.659 -13.066 -1.636 1.00 0.00 O ATOM 464 OD2 ASP A 34 -1.692 -12.445 -2.395 1.00 0.00 O ATOM 0 H ASP A 34 -2.424 -10.487 -4.110 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.520 -12.056 -5.498 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.062 -13.866 -4.015 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.504 -13.338 -4.621 1.00 0.00 H new ATOM 469 N ARG A 35 -4.792 -9.984 -3.168 1.00 0.00 N ATOM 470 CA ARG A 35 -5.687 -9.327 -2.223 1.00 0.00 C ATOM 471 C ARG A 35 -6.298 -8.071 -2.836 1.00 0.00 C ATOM 472 O ARG A 35 -6.005 -7.719 -3.979 1.00 0.00 O ATOM 473 CB ARG A 35 -4.935 -8.968 -0.941 1.00 0.00 C ATOM 474 CG ARG A 35 -4.259 -10.157 -0.277 1.00 0.00 C ATOM 475 CD ARG A 35 -5.270 -11.057 0.416 1.00 0.00 C ATOM 476 NE ARG A 35 -4.684 -12.333 0.816 1.00 0.00 N ATOM 477 CZ ARG A 35 -5.401 -13.391 1.178 1.00 0.00 C ATOM 478 NH1 ARG A 35 -6.726 -13.325 1.189 1.00 0.00 N ATOM 479 NH2 ARG A 35 -4.794 -14.517 1.529 1.00 0.00 N ATOM 0 H ARG A 35 -3.999 -9.415 -3.463 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.492 -10.021 -1.981 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.182 -8.214 -1.171 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.632 -8.517 -0.235 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.712 -10.731 -1.025 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.528 -9.802 0.449 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.665 -10.548 1.295 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.112 -11.238 -0.252 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.667 -12.417 0.818 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.196 -12.461 0.919 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.275 -14.138 1.467 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.775 -14.571 1.521 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.346 -15.329 1.807 1.00 0.00 H new ATOM 493 N HIS A 36 -7.151 -7.399 -2.069 1.00 0.00 N ATOM 494 CA HIS A 36 -7.803 -6.181 -2.536 1.00 0.00 C ATOM 495 C HIS A 36 -8.061 -5.223 -1.376 1.00 0.00 C ATOM 496 O HIS A 36 -8.472 -5.641 -0.294 1.00 0.00 O ATOM 497 CB HIS A 36 -9.120 -6.519 -3.236 1.00 0.00 C ATOM 498 CG HIS A 36 -8.994 -7.610 -4.254 1.00 0.00 C ATOM 499 ND1 HIS A 36 -8.670 -8.910 -3.929 1.00 0.00 N ATOM 500 CD2 HIS A 36 -9.152 -7.589 -5.598 1.00 0.00 C ATOM 501 CE1 HIS A 36 -8.633 -9.641 -5.028 1.00 0.00 C ATOM 502 NE2 HIS A 36 -8.922 -8.863 -6.056 1.00 0.00 N ATOM 0 H HIS A 36 -7.407 -7.677 -1.122 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.137 -5.692 -3.247 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -9.854 -6.815 -2.487 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -9.504 -5.622 -3.722 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -9.411 -6.730 -6.199 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -8.405 -10.696 -5.078 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -8.967 -9.160 -7.031 1.00 0.00 H new ATOM 511 N ARG A 37 -7.817 -3.938 -1.611 1.00 0.00 N ATOM 512 CA ARG A 37 -8.021 -2.922 -0.586 1.00 0.00 C ATOM 513 C ARG A 37 -8.720 -1.696 -1.166 1.00 0.00 C ATOM 514 O ARG A 37 -8.667 -1.452 -2.372 1.00 0.00 O ATOM 515 CB ARG A 37 -6.682 -2.514 0.032 1.00 0.00 C ATOM 516 CG ARG A 37 -6.221 -3.435 1.150 1.00 0.00 C ATOM 517 CD ARG A 37 -5.349 -2.699 2.154 1.00 0.00 C ATOM 518 NE ARG A 37 -4.602 -3.618 3.009 1.00 0.00 N ATOM 519 CZ ARG A 37 -3.948 -3.239 4.101 1.00 0.00 C ATOM 520 NH1 ARG A 37 -3.949 -1.965 4.470 1.00 0.00 N ATOM 521 NH2 ARG A 37 -3.292 -4.135 4.828 1.00 0.00 N ATOM 0 H ARG A 37 -7.478 -3.576 -2.502 1.00 0.00 H new ATOM 0 HA ARG A 37 -8.657 -3.348 0.190 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.922 -2.496 -0.749 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.765 -1.499 0.420 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.089 -3.854 1.659 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.664 -4.272 0.728 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.652 -2.051 1.622 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -5.974 -2.055 2.773 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.582 -4.605 2.753 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.453 -1.274 3.915 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.446 -1.677 5.309 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.290 -5.116 4.548 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.790 -3.843 5.666 1.00 0.00 H new ATOM 535 N HIS A 38 -9.374 -0.929 -0.300 1.00 0.00 N ATOM 536 CA HIS A 38 -10.084 0.272 -0.727 1.00 0.00 C ATOM 537 C HIS A 38 -9.116 1.296 -1.311 1.00 0.00 C ATOM 538 O HIS A 38 -7.903 1.223 -1.113 1.00 0.00 O ATOM 539 CB HIS A 38 -10.845 0.885 0.449 1.00 0.00 C ATOM 540 CG HIS A 38 -12.146 0.203 0.741 1.00 0.00 C ATOM 541 ND1 HIS A 38 -12.441 -0.366 1.962 1.00 0.00 N ATOM 542 CD2 HIS A 38 -13.234 0.002 -0.039 1.00 0.00 C ATOM 543 CE1 HIS A 38 -13.653 -0.889 1.920 1.00 0.00 C ATOM 544 NE2 HIS A 38 -14.157 -0.679 0.717 1.00 0.00 N ATOM 0 H HIS A 38 -9.427 -1.117 0.701 1.00 0.00 H new ATOM 0 HA HIS A 38 -10.796 -0.012 -1.502 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.216 0.846 1.338 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -11.035 1.938 0.239 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -11.820 -0.381 2.771 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.354 0.318 -1.065 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.148 -1.401 2.732 1.00 0.00 H new ATOM 552 N PRO A 39 -9.662 2.274 -2.049 1.00 0.00 N ATOM 553 CA PRO A 39 -8.864 3.332 -2.677 1.00 0.00 C ATOM 554 C PRO A 39 -8.276 4.298 -1.654 1.00 0.00 C ATOM 555 O PRO A 39 -7.307 5.002 -1.939 1.00 0.00 O ATOM 556 CB PRO A 39 -9.874 4.052 -3.574 1.00 0.00 C ATOM 557 CG PRO A 39 -11.197 3.792 -2.939 1.00 0.00 C ATOM 558 CD PRO A 39 -11.100 2.423 -2.326 1.00 0.00 C ATOM 0 HA PRO A 39 -8.005 2.931 -3.215 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -9.664 5.120 -3.629 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -9.842 3.668 -4.594 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -11.421 4.544 -2.182 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -11.999 3.834 -3.676 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -11.694 2.347 -1.415 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.460 1.652 -3.007 1.00 0.00 H new ATOM 566 N GLU A 40 -8.866 4.326 -0.464 1.00 0.00 N ATOM 567 CA GLU A 40 -8.399 5.207 0.600 1.00 0.00 C ATOM 568 C GLU A 40 -7.571 4.434 1.622 1.00 0.00 C ATOM 569 O GLU A 40 -6.664 4.984 2.247 1.00 0.00 O ATOM 570 CB GLU A 40 -9.585 5.880 1.293 1.00 0.00 C ATOM 571 CG GLU A 40 -10.412 4.931 2.144 1.00 0.00 C ATOM 572 CD GLU A 40 -11.278 5.658 3.155 1.00 0.00 C ATOM 573 OE1 GLU A 40 -11.964 6.624 2.761 1.00 0.00 O ATOM 574 OE2 GLU A 40 -11.270 5.261 4.339 1.00 0.00 O ATOM 0 H GLU A 40 -9.668 3.749 -0.212 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.767 5.973 0.151 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -9.216 6.690 1.922 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -10.228 6.331 0.537 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -11.046 4.327 1.496 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.746 4.245 2.668 1.00 0.00 H new ATOM 581 N CYS A 41 -7.889 3.154 1.787 1.00 0.00 N ATOM 582 CA CYS A 41 -7.177 2.304 2.733 1.00 0.00 C ATOM 583 C CYS A 41 -5.889 1.765 2.117 1.00 0.00 C ATOM 584 O CYS A 41 -5.149 1.018 2.756 1.00 0.00 O ATOM 585 CB CYS A 41 -8.068 1.143 3.178 1.00 0.00 C ATOM 586 SG CYS A 41 -9.685 1.657 3.841 1.00 0.00 S ATOM 0 H CYS A 41 -8.636 2.683 1.277 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.918 2.908 3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.230 0.478 2.330 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.542 0.567 3.939 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.406 0.604 4.092 1.00 0.00 H new ATOM 591 N TYR A 42 -5.629 2.150 0.873 1.00 0.00 N ATOM 592 CA TYR A 42 -4.433 1.704 0.169 1.00 0.00 C ATOM 593 C TYR A 42 -3.198 2.450 0.666 1.00 0.00 C ATOM 594 O TYR A 42 -2.137 2.402 0.044 1.00 0.00 O ATOM 595 CB TYR A 42 -4.595 1.910 -1.338 1.00 0.00 C ATOM 596 CG TYR A 42 -3.387 1.483 -2.141 1.00 0.00 C ATOM 597 CD1 TYR A 42 -2.837 0.217 -1.986 1.00 0.00 C ATOM 598 CD2 TYR A 42 -2.795 2.347 -3.054 1.00 0.00 C ATOM 599 CE1 TYR A 42 -1.733 -0.177 -2.717 1.00 0.00 C ATOM 600 CE2 TYR A 42 -1.692 1.961 -3.791 1.00 0.00 C ATOM 601 CZ TYR A 42 -1.164 0.698 -3.618 1.00 0.00 C ATOM 602 OH TYR A 42 -0.064 0.311 -4.349 1.00 0.00 O ATOM 0 H TYR A 42 -6.231 2.770 0.331 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.299 0.641 0.371 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.465 1.350 -1.681 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.796 2.963 -1.533 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -3.280 -0.471 -1.282 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.204 3.337 -3.190 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -1.318 -1.165 -2.583 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.246 2.644 -4.499 1.00 0.00 H new ATOM 0 HH TYR A 42 -0.067 -0.663 -4.454 1.00 0.00 H new ATOM 612 N VAL A 43 -3.346 3.140 1.792 1.00 0.00 N ATOM 613 CA VAL A 43 -2.244 3.896 2.376 1.00 0.00 C ATOM 614 C VAL A 43 -1.382 3.011 3.268 1.00 0.00 C ATOM 615 O VAL A 43 -1.836 1.980 3.764 1.00 0.00 O ATOM 616 CB VAL A 43 -2.758 5.091 3.200 1.00 0.00 C ATOM 617 CG1 VAL A 43 -3.506 6.072 2.310 1.00 0.00 C ATOM 618 CG2 VAL A 43 -3.643 4.610 4.340 1.00 0.00 C ATOM 0 H VAL A 43 -4.218 3.191 2.318 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.641 4.268 1.547 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.901 5.609 3.630 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.862 6.910 2.910 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.837 6.441 1.532 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.356 5.569 1.849 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.998 5.467 4.912 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.496 4.067 3.934 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.070 3.951 4.992 1.00 0.00 H new ATOM 628 N CYS A 44 -0.133 3.420 3.468 1.00 0.00 N ATOM 629 CA CYS A 44 0.795 2.664 4.301 1.00 0.00 C ATOM 630 C CYS A 44 0.185 2.373 5.669 1.00 0.00 C ATOM 631 O CYS A 44 -0.679 3.109 6.146 1.00 0.00 O ATOM 632 CB CYS A 44 2.106 3.435 4.468 1.00 0.00 C ATOM 633 SG CYS A 44 3.317 2.616 5.555 1.00 0.00 S ATOM 0 H CYS A 44 0.259 4.271 3.065 1.00 0.00 H new ATOM 0 HA CYS A 44 1.000 1.715 3.805 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.556 3.582 3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.885 4.424 4.869 1.00 0.00 H new ATOM 0 HG CYS A 44 4.521 2.935 5.182 1.00 0.00 H new ATOM 638 N THR A 45 0.642 1.294 6.297 1.00 0.00 N ATOM 639 CA THR A 45 0.141 0.904 7.609 1.00 0.00 C ATOM 640 C THR A 45 0.944 1.567 8.723 1.00 0.00 C ATOM 641 O THR A 45 0.401 1.907 9.774 1.00 0.00 O ATOM 642 CB THR A 45 0.189 -0.624 7.797 1.00 0.00 C ATOM 643 OG1 THR A 45 -0.605 -1.266 6.794 1.00 0.00 O ATOM 644 CG2 THR A 45 -0.316 -1.015 9.178 1.00 0.00 C ATOM 0 H THR A 45 1.358 0.675 5.918 1.00 0.00 H new ATOM 0 HA THR A 45 -0.895 1.237 7.664 1.00 0.00 H new ATOM 0 HB THR A 45 1.225 -0.948 7.701 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.085 -1.347 5.967 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.273 -2.099 9.288 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.309 -0.548 9.939 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.346 -0.679 9.297 1.00 0.00 H new ATOM 652 N ASP A 46 2.238 1.748 8.485 1.00 0.00 N ATOM 653 CA ASP A 46 3.116 2.373 9.468 1.00 0.00 C ATOM 654 C ASP A 46 2.777 3.851 9.638 1.00 0.00 C ATOM 655 O ASP A 46 2.370 4.285 10.716 1.00 0.00 O ATOM 656 CB ASP A 46 4.579 2.218 9.049 1.00 0.00 C ATOM 657 CG ASP A 46 5.541 2.552 10.172 1.00 0.00 C ATOM 658 OD1 ASP A 46 5.231 3.463 10.968 1.00 0.00 O ATOM 659 OD2 ASP A 46 6.604 1.902 10.255 1.00 0.00 O ATOM 0 H ASP A 46 2.703 1.471 7.620 1.00 0.00 H new ATOM 0 HA ASP A 46 2.965 1.871 10.424 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.753 1.194 8.718 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.781 2.867 8.197 1.00 0.00 H new ATOM 664 N CYS A 47 2.948 4.619 8.567 1.00 0.00 N ATOM 665 CA CYS A 47 2.662 6.048 8.597 1.00 0.00 C ATOM 666 C CYS A 47 1.232 6.326 8.143 1.00 0.00 C ATOM 667 O CYS A 47 0.408 6.814 8.916 1.00 0.00 O ATOM 668 CB CYS A 47 3.648 6.805 7.706 1.00 0.00 C ATOM 669 SG CYS A 47 4.099 5.922 6.178 1.00 0.00 S ATOM 0 H CYS A 47 3.283 4.275 7.667 1.00 0.00 H new ATOM 0 HA CYS A 47 2.772 6.394 9.625 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.215 7.770 7.441 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.554 7.008 8.276 1.00 0.00 H new ATOM 0 HG CYS A 47 3.561 4.739 6.186 1.00 0.00 H new ATOM 674 N GLY A 48 0.945 6.012 6.883 1.00 0.00 N ATOM 675 CA GLY A 48 -0.385 6.235 6.348 1.00 0.00 C ATOM 676 C GLY A 48 -0.377 7.144 5.135 1.00 0.00 C ATOM 677 O GLY A 48 -1.216 8.037 5.013 1.00 0.00 O ATOM 0 H GLY A 48 1.610 5.607 6.224 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.830 5.277 6.078 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.016 6.672 7.122 1.00 0.00 H new ATOM 681 N THR A 49 0.574 6.919 4.235 1.00 0.00 N ATOM 682 CA THR A 49 0.690 7.726 3.027 1.00 0.00 C ATOM 683 C THR A 49 0.042 7.029 1.836 1.00 0.00 C ATOM 684 O THR A 49 0.019 5.802 1.759 1.00 0.00 O ATOM 685 CB THR A 49 2.163 8.026 2.691 1.00 0.00 C ATOM 686 OG1 THR A 49 2.238 8.946 1.596 1.00 0.00 O ATOM 687 CG2 THR A 49 2.910 6.749 2.339 1.00 0.00 C ATOM 0 H THR A 49 1.276 6.184 4.320 1.00 0.00 H new ATOM 0 HA THR A 49 0.171 8.664 3.223 1.00 0.00 H new ATOM 0 HB THR A 49 2.630 8.469 3.571 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.178 9.133 1.390 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.948 6.987 2.106 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.877 6.063 3.185 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.442 6.280 1.473 1.00 0.00 H new ATOM 695 N ASN A 50 -0.485 7.822 0.908 1.00 0.00 N ATOM 696 CA ASN A 50 -1.134 7.280 -0.281 1.00 0.00 C ATOM 697 C ASN A 50 -0.123 6.577 -1.180 1.00 0.00 C ATOM 698 O ASN A 50 0.703 7.222 -1.828 1.00 0.00 O ATOM 699 CB ASN A 50 -1.835 8.397 -1.057 1.00 0.00 C ATOM 700 CG ASN A 50 -2.965 9.029 -0.268 1.00 0.00 C ATOM 701 OD1 ASN A 50 -2.731 9.770 0.687 1.00 0.00 O ATOM 702 ND2 ASN A 50 -4.199 8.739 -0.664 1.00 0.00 N ATOM 0 H ASN A 50 -0.475 8.841 0.956 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.876 6.549 0.041 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.107 9.164 -1.321 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -2.228 7.995 -1.991 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -4.999 9.135 -0.171 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -4.347 8.120 -1.461 1.00 0.00 H new ATOM 709 N LEU A 51 -0.194 5.251 -1.217 1.00 0.00 N ATOM 710 CA LEU A 51 0.715 4.458 -2.038 1.00 0.00 C ATOM 711 C LEU A 51 0.213 4.369 -3.475 1.00 0.00 C ATOM 712 O LEU A 51 0.718 3.579 -4.273 1.00 0.00 O ATOM 713 CB LEU A 51 0.870 3.054 -1.451 1.00 0.00 C ATOM 714 CG LEU A 51 1.195 2.982 0.041 1.00 0.00 C ATOM 715 CD1 LEU A 51 1.113 1.546 0.536 1.00 0.00 C ATOM 716 CD2 LEU A 51 2.573 3.565 0.316 1.00 0.00 C ATOM 0 H LEU A 51 -0.872 4.702 -0.688 1.00 0.00 H new ATOM 0 HA LEU A 51 1.687 4.952 -2.043 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.054 2.504 -1.628 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.658 2.538 -1.999 1.00 0.00 H new ATOM 0 HG LEU A 51 0.458 3.574 0.583 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.347 1.514 1.600 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.106 1.162 0.375 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.827 0.931 -0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.787 3.505 1.383 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.324 3.001 -0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.597 4.608 -0.001 1.00 0.00 H new ATOM 728 N LYS A 52 -0.784 5.186 -3.800 1.00 0.00 N ATOM 729 CA LYS A 52 -1.353 5.203 -5.142 1.00 0.00 C ATOM 730 C LYS A 52 -0.256 5.139 -6.199 1.00 0.00 C ATOM 731 O LYS A 52 -0.255 4.251 -7.051 1.00 0.00 O ATOM 732 CB LYS A 52 -2.198 6.463 -5.344 1.00 0.00 C ATOM 733 CG LYS A 52 -3.006 6.454 -6.630 1.00 0.00 C ATOM 734 CD LYS A 52 -4.254 7.311 -6.511 1.00 0.00 C ATOM 735 CE LYS A 52 -3.925 8.793 -6.612 1.00 0.00 C ATOM 736 NZ LYS A 52 -4.964 9.638 -5.960 1.00 0.00 N ATOM 0 H LYS A 52 -1.214 5.845 -3.151 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.989 4.325 -5.251 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.877 6.574 -4.499 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.543 7.334 -5.343 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.389 6.820 -7.451 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.289 5.430 -6.876 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.959 7.040 -7.297 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -4.745 7.110 -5.559 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.958 8.983 -6.146 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -3.834 9.074 -7.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.703 10.641 -6.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -5.882 9.476 -6.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -5.033 9.388 -4.953 1.00 0.00 H new ATOM 750 N GLN A 53 0.675 6.085 -6.137 1.00 0.00 N ATOM 751 CA GLN A 53 1.778 6.134 -7.090 1.00 0.00 C ATOM 752 C GLN A 53 3.009 5.425 -6.535 1.00 0.00 C ATOM 753 O GLN A 53 3.482 4.441 -7.104 1.00 0.00 O ATOM 754 CB GLN A 53 2.121 7.585 -7.430 1.00 0.00 C ATOM 755 CG GLN A 53 1.084 8.265 -8.310 1.00 0.00 C ATOM 756 CD GLN A 53 1.674 9.379 -9.153 1.00 0.00 C ATOM 757 OE1 GLN A 53 2.216 10.351 -8.627 1.00 0.00 O ATOM 758 NE2 GLN A 53 1.571 9.243 -10.470 1.00 0.00 N ATOM 0 H GLN A 53 0.688 6.827 -5.438 1.00 0.00 H new ATOM 0 HA GLN A 53 1.464 5.620 -7.998 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.227 8.151 -6.505 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.087 7.613 -7.934 1.00 0.00 H new ATOM 0 HG2 GLN A 53 0.626 7.523 -8.964 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.290 8.671 -7.683 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.114 8.421 -10.864 1.00 0.00 H new ATOM 0 HE22 GLN A 53 1.949 9.961 -11.088 1.00 0.00 H new ATOM 767 N LYS A 54 3.525 5.931 -5.420 1.00 0.00 N ATOM 768 CA LYS A 54 4.701 5.347 -4.786 1.00 0.00 C ATOM 769 C LYS A 54 4.692 3.828 -4.919 1.00 0.00 C ATOM 770 O LYS A 54 5.697 3.221 -5.286 1.00 0.00 O ATOM 771 CB LYS A 54 4.757 5.740 -3.308 1.00 0.00 C ATOM 772 CG LYS A 54 4.942 7.230 -3.081 1.00 0.00 C ATOM 773 CD LYS A 54 5.282 7.536 -1.632 1.00 0.00 C ATOM 774 CE LYS A 54 4.989 8.988 -1.286 1.00 0.00 C ATOM 775 NZ LYS A 54 6.145 9.876 -1.594 1.00 0.00 N ATOM 0 H LYS A 54 3.147 6.745 -4.936 1.00 0.00 H new ATOM 0 HA LYS A 54 5.586 5.733 -5.292 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.837 5.418 -2.820 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.576 5.204 -2.829 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.736 7.602 -3.728 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.030 7.757 -3.361 1.00 0.00 H new ATOM 0 HD2 LYS A 54 4.708 6.881 -0.976 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.336 7.323 -1.452 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.114 9.325 -1.842 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.743 9.066 -0.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.906 10.857 -1.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 6.973 9.571 -1.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.364 9.821 -2.609 1.00 0.00 H new ATOM 789 N GLY A 55 3.549 3.218 -4.618 1.00 0.00 N ATOM 790 CA GLY A 55 3.431 1.775 -4.712 1.00 0.00 C ATOM 791 C GLY A 55 3.306 1.114 -3.354 1.00 0.00 C ATOM 792 O GLY A 55 3.667 1.702 -2.334 1.00 0.00 O ATOM 0 H GLY A 55 2.703 3.698 -4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.560 1.523 -5.317 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.304 1.375 -5.228 1.00 0.00 H new ATOM 796 N HIS A 56 2.793 -0.112 -3.339 1.00 0.00 N ATOM 797 CA HIS A 56 2.621 -0.854 -2.094 1.00 0.00 C ATOM 798 C HIS A 56 3.493 -2.106 -2.083 1.00 0.00 C ATOM 799 O HIS A 56 3.659 -2.768 -3.107 1.00 0.00 O ATOM 800 CB HIS A 56 1.153 -1.238 -1.904 1.00 0.00 C ATOM 801 CG HIS A 56 0.719 -2.386 -2.762 1.00 0.00 C ATOM 802 ND1 HIS A 56 0.374 -2.245 -4.090 1.00 0.00 N ATOM 803 CD2 HIS A 56 0.576 -3.701 -2.476 1.00 0.00 C ATOM 804 CE1 HIS A 56 0.036 -3.424 -4.582 1.00 0.00 C ATOM 805 NE2 HIS A 56 0.151 -4.325 -3.623 1.00 0.00 N ATOM 0 H HIS A 56 2.489 -0.613 -4.174 1.00 0.00 H new ATOM 0 HA HIS A 56 2.930 -0.211 -1.270 1.00 0.00 H new ATOM 0 HB2 HIS A 56 0.985 -1.493 -0.858 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.528 -0.373 -2.125 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.762 -4.172 -1.522 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.281 -3.618 -5.596 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -0.044 -5.322 -3.719 1.00 0.00 H new ATOM 814 N PHE A 57 4.048 -2.424 -0.918 1.00 0.00 N ATOM 815 CA PHE A 57 4.904 -3.595 -0.773 1.00 0.00 C ATOM 816 C PHE A 57 4.229 -4.660 0.086 1.00 0.00 C ATOM 817 O PHE A 57 3.562 -4.346 1.072 1.00 0.00 O ATOM 818 CB PHE A 57 6.246 -3.199 -0.154 1.00 0.00 C ATOM 819 CG PHE A 57 7.190 -2.555 -1.129 1.00 0.00 C ATOM 820 CD1 PHE A 57 6.915 -1.304 -1.657 1.00 0.00 C ATOM 821 CD2 PHE A 57 8.352 -3.202 -1.518 1.00 0.00 C ATOM 822 CE1 PHE A 57 7.782 -0.710 -2.555 1.00 0.00 C ATOM 823 CE2 PHE A 57 9.222 -2.613 -2.416 1.00 0.00 C ATOM 824 CZ PHE A 57 8.937 -1.365 -2.934 1.00 0.00 C ATOM 0 H PHE A 57 3.920 -1.887 -0.061 1.00 0.00 H new ATOM 0 HA PHE A 57 5.078 -4.011 -1.765 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.067 -2.512 0.673 1.00 0.00 H new ATOM 0 HB3 PHE A 57 6.719 -4.087 0.265 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.013 -0.787 -1.364 1.00 0.00 H new ATOM 0 HD2 PHE A 57 8.580 -4.178 -1.115 1.00 0.00 H new ATOM 0 HE1 PHE A 57 7.556 0.265 -2.960 1.00 0.00 H new ATOM 0 HE2 PHE A 57 10.124 -3.128 -2.712 1.00 0.00 H new ATOM 0 HZ PHE A 57 9.616 -0.902 -3.634 1.00 0.00 H new ATOM 834 N PHE A 58 4.407 -5.920 -0.296 1.00 0.00 N ATOM 835 CA PHE A 58 3.814 -7.032 0.438 1.00 0.00 C ATOM 836 C PHE A 58 4.761 -7.533 1.524 1.00 0.00 C ATOM 837 O PHE A 58 5.814 -8.099 1.233 1.00 0.00 O ATOM 838 CB PHE A 58 3.467 -8.175 -0.519 1.00 0.00 C ATOM 839 CG PHE A 58 2.265 -7.895 -1.376 1.00 0.00 C ATOM 840 CD1 PHE A 58 1.050 -7.560 -0.801 1.00 0.00 C ATOM 841 CD2 PHE A 58 2.351 -7.968 -2.757 1.00 0.00 C ATOM 842 CE1 PHE A 58 -0.057 -7.302 -1.586 1.00 0.00 C ATOM 843 CE2 PHE A 58 1.248 -7.710 -3.548 1.00 0.00 C ATOM 844 CZ PHE A 58 0.042 -7.378 -2.962 1.00 0.00 C ATOM 0 H PHE A 58 4.957 -6.197 -1.109 1.00 0.00 H new ATOM 0 HA PHE A 58 2.900 -6.675 0.913 1.00 0.00 H new ATOM 0 HB2 PHE A 58 4.324 -8.372 -1.163 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.288 -9.081 0.060 1.00 0.00 H new ATOM 0 HD1 PHE A 58 0.967 -7.500 0.274 1.00 0.00 H new ATOM 0 HD2 PHE A 58 3.291 -8.230 -3.220 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.998 -7.041 -1.125 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.329 -7.768 -4.623 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.822 -7.178 -3.578 1.00 0.00 H new ATOM 854 N VAL A 59 4.378 -7.320 2.779 1.00 0.00 N ATOM 855 CA VAL A 59 5.191 -7.750 3.910 1.00 0.00 C ATOM 856 C VAL A 59 4.320 -8.272 5.047 1.00 0.00 C ATOM 857 O VAL A 59 3.623 -7.505 5.711 1.00 0.00 O ATOM 858 CB VAL A 59 6.070 -6.601 4.438 1.00 0.00 C ATOM 859 CG1 VAL A 59 6.853 -7.047 5.664 1.00 0.00 C ATOM 860 CG2 VAL A 59 7.008 -6.104 3.349 1.00 0.00 C ATOM 0 H VAL A 59 3.509 -6.852 3.038 1.00 0.00 H new ATOM 0 HA VAL A 59 5.833 -8.554 3.550 1.00 0.00 H new ATOM 0 HB VAL A 59 5.421 -5.776 4.731 1.00 0.00 H new ATOM 0 HG11 VAL A 59 7.468 -6.222 6.023 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.159 -7.350 6.448 1.00 0.00 H new ATOM 0 HG13 VAL A 59 7.493 -7.889 5.400 1.00 0.00 H new ATOM 0 HG21 VAL A 59 7.621 -5.292 3.740 1.00 0.00 H new ATOM 0 HG22 VAL A 59 7.652 -6.921 3.023 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.424 -5.742 2.503 1.00 0.00 H new ATOM 870 N GLU A 60 4.364 -9.583 5.266 1.00 0.00 N ATOM 871 CA GLU A 60 3.578 -10.207 6.323 1.00 0.00 C ATOM 872 C GLU A 60 2.084 -10.019 6.073 1.00 0.00 C ATOM 873 O GLU A 60 1.318 -9.749 6.998 1.00 0.00 O ATOM 874 CB GLU A 60 3.956 -9.621 7.685 1.00 0.00 C ATOM 875 CG GLU A 60 5.421 -9.810 8.043 1.00 0.00 C ATOM 876 CD GLU A 60 5.798 -11.270 8.205 1.00 0.00 C ATOM 877 OE1 GLU A 60 4.912 -12.075 8.557 1.00 0.00 O ATOM 878 OE2 GLU A 60 6.979 -11.606 7.979 1.00 0.00 O ATOM 0 H GLU A 60 4.935 -10.232 4.726 1.00 0.00 H new ATOM 0 HA GLU A 60 3.798 -11.275 6.322 1.00 0.00 H new ATOM 0 HB2 GLU A 60 3.724 -8.556 7.690 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.340 -10.085 8.455 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.042 -9.362 7.267 1.00 0.00 H new ATOM 0 HG3 GLU A 60 5.636 -9.278 8.970 1.00 0.00 H new ATOM 885 N ASP A 61 1.678 -10.164 4.817 1.00 0.00 N ATOM 886 CA ASP A 61 0.276 -10.011 4.444 1.00 0.00 C ATOM 887 C ASP A 61 -0.204 -8.587 4.708 1.00 0.00 C ATOM 888 O ASP A 61 -1.371 -8.366 5.032 1.00 0.00 O ATOM 889 CB ASP A 61 -0.591 -11.006 5.216 1.00 0.00 C ATOM 890 CG ASP A 61 -1.951 -11.208 4.577 1.00 0.00 C ATOM 891 OD1 ASP A 61 -2.420 -10.286 3.877 1.00 0.00 O ATOM 892 OD2 ASP A 61 -2.545 -12.287 4.776 1.00 0.00 O ATOM 0 H ASP A 61 2.299 -10.387 4.039 1.00 0.00 H new ATOM 0 HA ASP A 61 0.185 -10.214 3.377 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -0.075 -11.964 5.274 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -0.722 -10.652 6.238 1.00 0.00 H new ATOM 897 N GLN A 62 0.704 -7.626 4.569 1.00 0.00 N ATOM 898 CA GLN A 62 0.372 -6.225 4.795 1.00 0.00 C ATOM 899 C GLN A 62 0.925 -5.348 3.676 1.00 0.00 C ATOM 900 O GLN A 62 1.607 -5.833 2.773 1.00 0.00 O ATOM 901 CB GLN A 62 0.924 -5.759 6.143 1.00 0.00 C ATOM 902 CG GLN A 62 -0.024 -6.004 7.306 1.00 0.00 C ATOM 903 CD GLN A 62 0.705 -6.240 8.614 1.00 0.00 C ATOM 904 OE1 GLN A 62 1.585 -7.097 8.701 1.00 0.00 O ATOM 905 NE2 GLN A 62 0.341 -5.480 9.640 1.00 0.00 N ATOM 0 H GLN A 62 1.674 -7.792 4.301 1.00 0.00 H new ATOM 0 HA GLN A 62 -0.714 -6.132 4.803 1.00 0.00 H new ATOM 0 HB2 GLN A 62 1.865 -6.273 6.338 1.00 0.00 H new ATOM 0 HB3 GLN A 62 1.148 -4.694 6.086 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -0.689 -5.147 7.415 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -0.651 -6.867 7.083 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -0.393 -4.782 9.522 1.00 0.00 H new ATOM 0 HE22 GLN A 62 0.796 -5.594 10.546 1.00 0.00 H new ATOM 914 N ILE A 63 0.626 -4.055 3.742 1.00 0.00 N ATOM 915 CA ILE A 63 1.094 -3.111 2.735 1.00 0.00 C ATOM 916 C ILE A 63 1.802 -1.924 3.380 1.00 0.00 C ATOM 917 O ILE A 63 1.321 -1.360 4.363 1.00 0.00 O ATOM 918 CB ILE A 63 -0.069 -2.591 1.868 1.00 0.00 C ATOM 919 CG1 ILE A 63 -1.165 -1.992 2.752 1.00 0.00 C ATOM 920 CG2 ILE A 63 -0.629 -3.712 1.006 1.00 0.00 C ATOM 921 CD1 ILE A 63 -1.917 -0.856 2.095 1.00 0.00 C ATOM 0 H ILE A 63 0.062 -3.637 4.482 1.00 0.00 H new ATOM 0 HA ILE A 63 1.798 -3.650 2.101 1.00 0.00 H new ATOM 0 HB ILE A 63 0.309 -1.808 1.211 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.872 -2.777 3.022 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.717 -1.633 3.679 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.450 -3.329 0.399 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.156 -4.096 0.354 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.995 -4.515 1.646 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.678 -0.480 2.779 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.222 -0.053 1.849 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.394 -1.215 1.183 1.00 0.00 H new ATOM 933 N TYR A 64 2.947 -1.550 2.819 1.00 0.00 N ATOM 934 CA TYR A 64 3.722 -0.431 3.340 1.00 0.00 C ATOM 935 C TYR A 64 4.390 0.343 2.208 1.00 0.00 C ATOM 936 O TYR A 64 4.325 -0.055 1.044 1.00 0.00 O ATOM 937 CB TYR A 64 4.781 -0.931 4.325 1.00 0.00 C ATOM 938 CG TYR A 64 4.229 -1.845 5.395 1.00 0.00 C ATOM 939 CD1 TYR A 64 4.144 -3.216 5.190 1.00 0.00 C ATOM 940 CD2 TYR A 64 3.792 -1.337 6.613 1.00 0.00 C ATOM 941 CE1 TYR A 64 3.639 -4.055 6.165 1.00 0.00 C ATOM 942 CE2 TYR A 64 3.287 -2.168 7.594 1.00 0.00 C ATOM 943 CZ TYR A 64 3.213 -3.526 7.365 1.00 0.00 C ATOM 944 OH TYR A 64 2.711 -4.358 8.339 1.00 0.00 O ATOM 0 H TYR A 64 3.358 -2.005 2.004 1.00 0.00 H new ATOM 0 HA TYR A 64 3.039 0.240 3.861 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.558 -1.460 3.773 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.256 -0.073 4.801 1.00 0.00 H new ATOM 0 HD1 TYR A 64 4.479 -3.634 4.252 1.00 0.00 H new ATOM 0 HD2 TYR A 64 3.848 -0.274 6.795 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.578 -5.119 5.988 1.00 0.00 H new ATOM 0 HE2 TYR A 64 2.952 -1.757 8.535 1.00 0.00 H new ATOM 0 HH TYR A 64 2.456 -3.828 9.123 1.00 0.00 H new ATOM 954 N CYS A 65 5.034 1.452 2.557 1.00 0.00 N ATOM 955 CA CYS A 65 5.715 2.283 1.572 1.00 0.00 C ATOM 956 C CYS A 65 7.179 1.875 1.434 1.00 0.00 C ATOM 957 O CYS A 65 7.858 1.618 2.428 1.00 0.00 O ATOM 958 CB CYS A 65 5.621 3.759 1.967 1.00 0.00 C ATOM 959 SG CYS A 65 6.361 4.143 3.586 1.00 0.00 S ATOM 0 H CYS A 65 5.098 1.796 3.515 1.00 0.00 H new ATOM 0 HA CYS A 65 5.224 2.138 0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 65 6.113 4.361 1.203 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.572 4.055 1.979 1.00 0.00 H new ATOM 0 HG CYS A 65 5.487 4.755 4.329 1.00 0.00 H new ATOM 964 N GLU A 66 7.658 1.818 0.195 1.00 0.00 N ATOM 965 CA GLU A 66 9.040 1.440 -0.072 1.00 0.00 C ATOM 966 C GLU A 66 9.961 1.917 1.047 1.00 0.00 C ATOM 967 O GLU A 66 10.874 1.203 1.463 1.00 0.00 O ATOM 968 CB GLU A 66 9.502 2.022 -1.410 1.00 0.00 C ATOM 969 CG GLU A 66 10.980 1.807 -1.690 1.00 0.00 C ATOM 970 CD GLU A 66 11.482 2.645 -2.850 1.00 0.00 C ATOM 971 OE1 GLU A 66 10.926 2.514 -3.961 1.00 0.00 O ATOM 972 OE2 GLU A 66 12.430 3.431 -2.647 1.00 0.00 O ATOM 0 H GLU A 66 7.109 2.029 -0.639 1.00 0.00 H new ATOM 0 HA GLU A 66 9.089 0.352 -0.120 1.00 0.00 H new ATOM 0 HB2 GLU A 66 8.919 1.571 -2.213 1.00 0.00 H new ATOM 0 HB3 GLU A 66 9.290 3.091 -1.424 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.554 2.050 -0.796 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.156 0.753 -1.905 1.00 0.00 H new ATOM 979 N LYS A 67 9.714 3.130 1.531 1.00 0.00 N ATOM 980 CA LYS A 67 10.519 3.704 2.603 1.00 0.00 C ATOM 981 C LYS A 67 10.499 2.809 3.838 1.00 0.00 C ATOM 982 O LYS A 67 11.547 2.486 4.399 1.00 0.00 O ATOM 983 CB LYS A 67 10.004 5.100 2.963 1.00 0.00 C ATOM 984 CG LYS A 67 10.789 5.769 4.078 1.00 0.00 C ATOM 985 CD LYS A 67 9.965 6.836 4.778 1.00 0.00 C ATOM 986 CE LYS A 67 10.021 8.161 4.034 1.00 0.00 C ATOM 987 NZ LYS A 67 11.335 8.840 4.208 1.00 0.00 N ATOM 0 H LYS A 67 8.963 3.734 1.198 1.00 0.00 H new ATOM 0 HA LYS A 67 11.547 3.782 2.250 1.00 0.00 H new ATOM 0 HB2 LYS A 67 10.040 5.731 2.075 1.00 0.00 H new ATOM 0 HB3 LYS A 67 8.958 5.027 3.260 1.00 0.00 H new ATOM 0 HG2 LYS A 67 11.105 5.018 4.803 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.694 6.218 3.668 1.00 0.00 H new ATOM 0 HD2 LYS A 67 8.929 6.505 4.856 1.00 0.00 H new ATOM 0 HD3 LYS A 67 10.333 6.973 5.795 1.00 0.00 H new ATOM 0 HE2 LYS A 67 9.838 7.990 2.973 1.00 0.00 H new ATOM 0 HE3 LYS A 67 9.225 8.813 4.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.255 9.833 3.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 11.617 8.800 5.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 12.053 8.362 3.627 1.00 0.00 H new ATOM 1001 N HIS A 68 9.302 2.411 4.255 1.00 0.00 N ATOM 1002 CA HIS A 68 9.147 1.551 5.423 1.00 0.00 C ATOM 1003 C HIS A 68 9.329 0.084 5.046 1.00 0.00 C ATOM 1004 O HIS A 68 10.128 -0.629 5.652 1.00 0.00 O ATOM 1005 CB HIS A 68 7.771 1.759 6.057 1.00 0.00 C ATOM 1006 CG HIS A 68 7.727 2.896 7.031 1.00 0.00 C ATOM 1007 ND1 HIS A 68 6.636 3.730 7.166 1.00 0.00 N ATOM 1008 CD2 HIS A 68 8.646 3.335 7.922 1.00 0.00 C ATOM 1009 CE1 HIS A 68 6.888 4.633 8.097 1.00 0.00 C ATOM 1010 NE2 HIS A 68 8.101 4.415 8.572 1.00 0.00 N ATOM 0 H HIS A 68 8.425 2.670 3.802 1.00 0.00 H new ATOM 0 HA HIS A 68 9.917 1.821 6.146 1.00 0.00 H new ATOM 0 HB2 HIS A 68 7.040 1.938 5.269 1.00 0.00 H new ATOM 0 HB3 HIS A 68 7.472 0.843 6.567 1.00 0.00 H new ATOM 0 HD1 HIS A 68 5.770 3.660 6.631 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.626 2.914 8.091 1.00 0.00 H new ATOM 0 HE1 HIS A 68 6.216 5.416 8.416 1.00 0.00 H new ATOM 1018 N ALA A 69 8.581 -0.361 4.041 1.00 0.00 N ATOM 1019 CA ALA A 69 8.662 -1.742 3.582 1.00 0.00 C ATOM 1020 C ALA A 69 10.109 -2.216 3.519 1.00 0.00 C ATOM 1021 O ALA A 69 10.458 -3.254 4.083 1.00 0.00 O ATOM 1022 CB ALA A 69 7.997 -1.885 2.220 1.00 0.00 C ATOM 0 H ALA A 69 7.912 0.215 3.530 1.00 0.00 H new ATOM 0 HA ALA A 69 8.134 -2.369 4.300 1.00 0.00 H new ATOM 0 HB1 ALA A 69 8.065 -2.921 1.889 1.00 0.00 H new ATOM 0 HB2 ALA A 69 6.949 -1.596 2.295 1.00 0.00 H new ATOM 0 HB3 ALA A 69 8.501 -1.240 1.500 1.00 0.00 H new ATOM 1028 N ARG A 70 10.949 -1.451 2.829 1.00 0.00 N ATOM 1029 CA ARG A 70 12.359 -1.795 2.691 1.00 0.00 C ATOM 1030 C ARG A 70 12.994 -2.042 4.056 1.00 0.00 C ATOM 1031 O ARG A 70 13.796 -2.961 4.220 1.00 0.00 O ATOM 1032 CB ARG A 70 13.109 -0.679 1.961 1.00 0.00 C ATOM 1033 CG ARG A 70 13.378 0.541 2.828 1.00 0.00 C ATOM 1034 CD ARG A 70 14.349 1.498 2.155 1.00 0.00 C ATOM 1035 NE ARG A 70 15.739 1.183 2.474 1.00 0.00 N ATOM 1036 CZ ARG A 70 16.767 1.536 1.711 1.00 0.00 C ATOM 1037 NH1 ARG A 70 16.563 2.215 0.590 1.00 0.00 N ATOM 1038 NH2 ARG A 70 18.003 1.212 2.069 1.00 0.00 N ATOM 0 H ARG A 70 10.677 -0.589 2.357 1.00 0.00 H new ATOM 0 HA ARG A 70 12.428 -2.712 2.106 1.00 0.00 H new ATOM 0 HB2 ARG A 70 14.058 -1.070 1.594 1.00 0.00 H new ATOM 0 HB3 ARG A 70 12.531 -0.374 1.089 1.00 0.00 H new ATOM 0 HG2 ARG A 70 12.440 1.057 3.033 1.00 0.00 H new ATOM 0 HG3 ARG A 70 13.784 0.224 3.788 1.00 0.00 H new ATOM 0 HD2 ARG A 70 14.207 1.458 1.075 1.00 0.00 H new ATOM 0 HD3 ARG A 70 14.128 2.518 2.468 1.00 0.00 H new ATOM 0 HE ARG A 70 15.931 0.663 3.330 1.00 0.00 H new ATOM 0 HH11 ARG A 70 15.615 2.467 0.312 1.00 0.00 H new ATOM 0 HH12 ARG A 70 17.355 2.485 0.006 1.00 0.00 H new ATOM 0 HH21 ARG A 70 18.164 0.691 2.931 1.00 0.00 H new ATOM 0 HH22 ARG A 70 18.792 1.484 1.482 1.00 0.00 H new ATOM 1052 N GLU A 71 12.631 -1.214 5.031 1.00 0.00 N ATOM 1053 CA GLU A 71 13.167 -1.343 6.381 1.00 0.00 C ATOM 1054 C GLU A 71 12.741 -2.666 7.011 1.00 0.00 C ATOM 1055 O GLU A 71 13.522 -3.312 7.710 1.00 0.00 O ATOM 1056 CB GLU A 71 12.699 -0.176 7.252 1.00 0.00 C ATOM 1057 CG GLU A 71 13.331 1.155 6.879 1.00 0.00 C ATOM 1058 CD GLU A 71 13.296 2.157 8.017 1.00 0.00 C ATOM 1059 OE1 GLU A 71 12.421 2.025 8.898 1.00 0.00 O ATOM 1060 OE2 GLU A 71 14.145 3.072 8.026 1.00 0.00 O ATOM 0 H GLU A 71 11.969 -0.448 4.911 1.00 0.00 H new ATOM 0 HA GLU A 71 14.255 -1.325 6.316 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.615 -0.088 7.175 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.928 -0.397 8.295 1.00 0.00 H new ATOM 0 HG2 GLU A 71 14.365 0.990 6.577 1.00 0.00 H new ATOM 0 HG3 GLU A 71 12.810 1.572 6.017 1.00 0.00 H new ATOM 1067 N ARG A 72 11.498 -3.061 6.760 1.00 0.00 N ATOM 1068 CA ARG A 72 10.967 -4.306 7.304 1.00 0.00 C ATOM 1069 C ARG A 72 11.698 -5.510 6.718 1.00 0.00 C ATOM 1070 O ARG A 72 12.245 -6.335 7.450 1.00 0.00 O ATOM 1071 CB ARG A 72 9.469 -4.415 7.017 1.00 0.00 C ATOM 1072 CG ARG A 72 8.607 -3.581 7.951 1.00 0.00 C ATOM 1073 CD ARG A 72 7.149 -3.590 7.521 1.00 0.00 C ATOM 1074 NE ARG A 72 6.258 -3.167 8.597 1.00 0.00 N ATOM 1075 CZ ARG A 72 6.180 -1.916 9.038 1.00 0.00 C ATOM 1076 NH1 ARG A 72 6.936 -0.971 8.497 1.00 0.00 N ATOM 1077 NH2 ARG A 72 5.345 -1.608 10.022 1.00 0.00 N ATOM 0 H ARG A 72 10.839 -2.538 6.184 1.00 0.00 H new ATOM 0 HA ARG A 72 11.123 -4.298 8.383 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.281 -4.105 5.989 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.168 -5.460 7.095 1.00 0.00 H new ATOM 0 HG2 ARG A 72 8.690 -3.968 8.967 1.00 0.00 H new ATOM 0 HG3 ARG A 72 8.976 -2.555 7.969 1.00 0.00 H new ATOM 0 HD2 ARG A 72 7.020 -2.930 6.663 1.00 0.00 H new ATOM 0 HD3 ARG A 72 6.873 -4.593 7.196 1.00 0.00 H new ATOM 0 HE ARG A 72 5.663 -3.870 9.034 1.00 0.00 H new ATOM 0 HH11 ARG A 72 7.579 -1.203 7.740 1.00 0.00 H new ATOM 0 HH12 ARG A 72 6.874 -0.011 8.837 1.00 0.00 H new ATOM 0 HH21 ARG A 72 4.762 -2.332 10.441 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.286 -0.647 10.359 1.00 0.00 H new ATOM 1091 N VAL A 73 11.701 -5.606 5.392 1.00 0.00 N ATOM 1092 CA VAL A 73 12.364 -6.709 4.707 1.00 0.00 C ATOM 1093 C VAL A 73 13.682 -7.065 5.385 1.00 0.00 C ATOM 1094 O VAL A 73 13.912 -8.217 5.753 1.00 0.00 O ATOM 1095 CB VAL A 73 12.635 -6.370 3.229 1.00 0.00 C ATOM 1096 CG1 VAL A 73 13.367 -7.515 2.544 1.00 0.00 C ATOM 1097 CG2 VAL A 73 11.334 -6.052 2.508 1.00 0.00 C ATOM 0 H VAL A 73 11.252 -4.933 4.771 1.00 0.00 H new ATOM 0 HA VAL A 73 11.690 -7.564 4.759 1.00 0.00 H new ATOM 0 HB VAL A 73 13.272 -5.486 3.188 1.00 0.00 H new ATOM 0 HG11 VAL A 73 13.550 -7.258 1.501 1.00 0.00 H new ATOM 0 HG12 VAL A 73 14.318 -7.691 3.046 1.00 0.00 H new ATOM 0 HG13 VAL A 73 12.758 -8.418 2.594 1.00 0.00 H new ATOM 0 HG21 VAL A 73 11.545 -5.815 1.465 1.00 0.00 H new ATOM 0 HG22 VAL A 73 10.670 -6.915 2.557 1.00 0.00 H new ATOM 0 HG23 VAL A 73 10.853 -5.198 2.984 1.00 0.00 H new