USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 302 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 35 CYS SG : rot -120:sc= 0.191 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -0.466 USER MOD Set 1.3: A 51 HIS : no HD1:sc= -5.47! C(o=-6.2!,f=-8.4!) USER MOD Set 1.4: A 53 CYS SG : rot 64:sc= -0.43 USER MOD Set 2.1: A 18 CYS SG : rot 153:sc= -0.605 USER MOD Set 2.2: A 21 CYS SG : rot -56:sc= -0.844 USER MOD Set 2.3: A 42 CYS SG : rot -126:sc= -0.0364 USER MOD Set 2.4: A 45 HIS : no HD1:sc= -0.0822 K(o=-1.8,f=-2.8) USER MOD Set 2.5: A 50 GLN : amide:sc= -0.261 K(o=-1.8,f=-2.3) USER MOD Single : A 20 GLN : amide:sc= -0.0964 K(o=-0.096,f=-1.9!) USER MOD Single : A 22 GLN :FLIP amide:sc= -0.161 F(o=-1.6,f=-0.16) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.446 F(o=-1.1,f=-0.45) USER MOD Single : A 30 GLN : amide:sc= -1.21! K(o=-1.2!,f=-3.7) USER MOD Single : A 34 SER OG : rot -110:sc= 1.12 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl 148:sc= -0.572 (180deg=-1.81!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 232 N ARG A 17 -9.048 -13.512 2.902 1.00 0.00 N ATOM 233 CA ARG A 17 -8.703 -12.813 4.134 1.00 0.00 C ATOM 234 C ARG A 17 -7.371 -12.082 3.989 1.00 0.00 C ATOM 235 O ARG A 17 -6.507 -12.492 3.214 1.00 0.00 O ATOM 236 CB ARG A 17 -8.632 -13.798 5.302 1.00 0.00 C ATOM 237 CG ARG A 17 -9.933 -14.544 5.549 1.00 0.00 C ATOM 238 CD ARG A 17 -9.936 -15.224 6.909 1.00 0.00 C ATOM 239 NE ARG A 17 -8.958 -16.306 6.982 1.00 0.00 N ATOM 240 CZ ARG A 17 -9.200 -17.545 6.570 1.00 0.00 C ATOM 241 NH1 ARG A 17 -10.383 -17.857 6.057 1.00 0.00 N ATOM 242 NH2 ARG A 17 -8.259 -18.475 6.669 1.00 0.00 N ATOM 0 HA ARG A 17 -9.482 -12.077 4.335 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.839 -14.521 5.109 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.356 -13.256 6.207 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.770 -13.848 5.487 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.080 -15.290 4.768 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.720 -14.487 7.683 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.931 -15.620 7.114 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.038 -16.099 7.371 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.109 -17.145 5.978 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.567 -18.809 5.741 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.348 -18.239 7.062 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.447 -19.426 6.352 1.00 0.00 H new ATOM 256 N CYS A 18 -7.213 -10.998 4.740 1.00 0.00 N ATOM 257 CA CYS A 18 -5.988 -10.209 4.696 1.00 0.00 C ATOM 258 C CYS A 18 -4.758 -11.106 4.804 1.00 0.00 C ATOM 259 O CYS A 18 -4.857 -12.268 5.200 1.00 0.00 O ATOM 260 CB CYS A 18 -5.980 -9.177 5.826 1.00 0.00 C ATOM 261 SG CYS A 18 -4.670 -7.920 5.676 1.00 0.00 S ATOM 0 H CYS A 18 -7.918 -10.645 5.387 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.955 -9.690 3.738 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.948 -8.676 5.853 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.863 -9.696 6.777 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.048 -6.826 6.269 1.00 0.00 H new ATOM 266 N PHE A 19 -3.600 -10.559 4.450 1.00 0.00 N ATOM 267 CA PHE A 19 -2.351 -11.310 4.506 1.00 0.00 C ATOM 268 C PHE A 19 -1.513 -10.883 5.707 1.00 0.00 C ATOM 269 O PHE A 19 -0.444 -11.437 5.959 1.00 0.00 O ATOM 270 CB PHE A 19 -1.553 -11.109 3.216 1.00 0.00 C ATOM 271 CG PHE A 19 -0.065 -11.145 3.420 1.00 0.00 C ATOM 272 CD1 PHE A 19 0.585 -10.099 4.056 1.00 0.00 C ATOM 273 CD2 PHE A 19 0.683 -12.223 2.977 1.00 0.00 C ATOM 274 CE1 PHE A 19 1.954 -10.129 4.245 1.00 0.00 C ATOM 275 CE2 PHE A 19 2.052 -12.259 3.163 1.00 0.00 C ATOM 276 CZ PHE A 19 2.688 -11.210 3.799 1.00 0.00 C ATOM 0 H PHE A 19 -3.500 -9.599 4.121 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.596 -12.367 4.613 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.833 -11.883 2.501 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.828 -10.152 2.773 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.016 -9.251 4.408 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.190 -13.046 2.480 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.449 -9.307 4.741 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.624 -13.105 2.812 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.758 -11.236 3.947 1.00 0.00 H new ATOM 286 N GLN A 20 -2.008 -9.893 6.444 1.00 0.00 N ATOM 287 CA GLN A 20 -1.305 -9.391 7.619 1.00 0.00 C ATOM 288 C GLN A 20 -2.094 -9.681 8.891 1.00 0.00 C ATOM 289 O GLN A 20 -1.529 -10.095 9.904 1.00 0.00 O ATOM 290 CB GLN A 20 -1.060 -7.887 7.488 1.00 0.00 C ATOM 291 CG GLN A 20 0.167 -7.402 8.243 1.00 0.00 C ATOM 292 CD GLN A 20 0.835 -6.218 7.573 1.00 0.00 C ATOM 293 OE1 GLN A 20 0.285 -5.623 6.645 1.00 0.00 O ATOM 294 NE2 GLN A 20 2.027 -5.868 8.041 1.00 0.00 N ATOM 0 H GLN A 20 -2.892 -9.423 6.248 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.346 -9.904 7.684 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.950 -7.636 6.433 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.936 -7.351 7.853 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.121 -7.126 9.257 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.884 -8.219 8.327 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.445 -6.389 8.812 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.524 -5.078 7.630 1.00 0.00 H new ATOM 303 N CYS A 21 -3.403 -9.460 8.833 1.00 0.00 N ATOM 304 CA CYS A 21 -4.270 -9.696 9.981 1.00 0.00 C ATOM 305 C CYS A 21 -5.190 -10.888 9.731 1.00 0.00 C ATOM 306 O CYS A 21 -5.826 -11.397 10.653 1.00 0.00 O ATOM 307 CB CYS A 21 -5.104 -8.449 10.281 1.00 0.00 C ATOM 308 SG CYS A 21 -6.243 -7.975 8.941 1.00 0.00 S ATOM 0 H CYS A 21 -3.887 -9.118 8.003 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.640 -9.919 10.842 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.681 -8.621 11.190 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.431 -7.615 10.483 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.573 -7.812 7.839 1.00 0.00 H new ATOM 313 N GLN A 22 -5.253 -11.328 8.478 1.00 0.00 N ATOM 314 CA GLN A 22 -6.095 -12.459 8.108 1.00 0.00 C ATOM 315 C GLN A 22 -7.557 -12.182 8.441 1.00 0.00 C ATOM 316 O GLN A 22 -8.265 -13.053 8.948 1.00 0.00 O ATOM 317 CB GLN A 22 -5.626 -13.726 8.825 1.00 0.00 C ATOM 318 CG GLN A 22 -4.123 -13.941 8.762 1.00 0.00 C ATOM 319 CD GLN A 22 -3.657 -14.405 7.396 1.00 0.00 C ATOM 320 OE1 GLN A 22 -2.889 -13.563 6.714 1.00 0.00 O flip ATOM 321 NE2 GLN A 22 -3.983 -15.509 6.958 1.00 0.00 N flip ATOM 0 H GLN A 22 -4.731 -10.919 7.703 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.010 -12.607 7.031 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.934 -13.677 9.869 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.127 -14.589 8.385 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.616 -13.011 9.018 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.834 -14.679 9.510 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.575 -16.125 7.516 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.661 -15.808 6.037 1.00 0.00 H new ATOM 330 N THR A 23 -8.004 -10.964 8.155 1.00 0.00 N ATOM 331 CA THR A 23 -9.381 -10.571 8.426 1.00 0.00 C ATOM 332 C THR A 23 -10.276 -10.839 7.221 1.00 0.00 C ATOM 333 O THR A 23 -9.860 -10.667 6.075 1.00 0.00 O ATOM 334 CB THR A 23 -9.477 -9.081 8.801 1.00 0.00 C ATOM 335 OG1 THR A 23 -10.726 -8.819 9.452 1.00 0.00 O ATOM 336 CG2 THR A 23 -9.349 -8.202 7.566 1.00 0.00 C ATOM 0 H THR A 23 -7.432 -10.231 7.735 1.00 0.00 H new ATOM 0 HA THR A 23 -9.721 -11.172 9.269 1.00 0.00 H new ATOM 0 HB THR A 23 -8.657 -8.847 9.480 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.779 -7.870 9.689 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.420 -7.154 7.856 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.385 -8.382 7.090 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.150 -8.439 6.866 1.00 0.00 H new ATOM 344 N LYS A 24 -11.508 -11.260 7.487 1.00 0.00 N ATOM 345 CA LYS A 24 -12.464 -11.550 6.425 1.00 0.00 C ATOM 346 C LYS A 24 -12.701 -10.320 5.555 1.00 0.00 C ATOM 347 O LYS A 24 -13.152 -9.282 6.040 1.00 0.00 O ATOM 348 CB LYS A 24 -13.790 -12.029 7.021 1.00 0.00 C ATOM 349 CG LYS A 24 -14.483 -10.985 7.880 1.00 0.00 C ATOM 350 CD LYS A 24 -15.576 -11.603 8.735 1.00 0.00 C ATOM 351 CE LYS A 24 -14.993 -12.395 9.897 1.00 0.00 C ATOM 352 NZ LYS A 24 -16.016 -12.684 10.939 1.00 0.00 N ATOM 0 H LYS A 24 -11.868 -11.408 8.430 1.00 0.00 H new ATOM 0 HA LYS A 24 -12.046 -12.340 5.801 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.458 -12.323 6.211 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.608 -12.920 7.622 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -13.750 -10.496 8.522 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -14.912 -10.213 7.241 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -16.227 -10.818 9.119 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.194 -12.258 8.121 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -14.578 -13.332 9.526 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -14.170 -11.835 10.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -15.580 -13.225 11.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -16.394 -11.790 11.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -16.789 -13.240 10.521 1.00 0.00 H new ATOM 366 N LEU A 25 -12.394 -10.443 4.268 1.00 0.00 N ATOM 367 CA LEU A 25 -12.575 -9.341 3.330 1.00 0.00 C ATOM 368 C LEU A 25 -13.806 -9.565 2.457 1.00 0.00 C ATOM 369 O LEU A 25 -13.964 -10.624 1.852 1.00 0.00 O ATOM 370 CB LEU A 25 -11.333 -9.185 2.450 1.00 0.00 C ATOM 371 CG LEU A 25 -9.992 -9.139 3.183 1.00 0.00 C ATOM 372 CD1 LEU A 25 -8.870 -9.617 2.275 1.00 0.00 C ATOM 373 CD2 LEU A 25 -9.709 -7.732 3.689 1.00 0.00 C ATOM 0 H LEU A 25 -12.019 -11.295 3.851 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.722 -8.427 3.906 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.308 -10.013 1.741 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.438 -8.269 1.868 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.046 -9.808 4.042 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.924 -9.577 2.814 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.067 -10.643 1.963 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.814 -8.974 1.396 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.751 -7.718 4.208 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.675 -7.042 2.846 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.498 -7.427 4.376 1.00 0.00 H new ATOM 385 N GLU A 26 -14.673 -8.560 2.397 1.00 0.00 N ATOM 386 CA GLU A 26 -15.889 -8.648 1.597 1.00 0.00 C ATOM 387 C GLU A 26 -15.606 -8.303 0.137 1.00 0.00 C ATOM 388 O GLU A 26 -14.599 -7.668 -0.179 1.00 0.00 O ATOM 389 CB GLU A 26 -16.962 -7.710 2.155 1.00 0.00 C ATOM 390 CG GLU A 26 -17.232 -7.908 3.637 1.00 0.00 C ATOM 391 CD GLU A 26 -17.977 -9.197 3.927 1.00 0.00 C ATOM 392 OE1 GLU A 26 -17.549 -10.256 3.421 1.00 0.00 O ATOM 393 OE2 GLU A 26 -18.988 -9.147 4.659 1.00 0.00 O ATOM 0 H GLU A 26 -14.556 -7.676 2.892 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.252 -9.675 1.646 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -16.655 -6.678 1.985 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -17.889 -7.862 1.602 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -16.286 -7.910 4.178 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -17.812 -7.065 4.013 1.00 0.00 H new ATOM 400 N LEU A 27 -16.501 -8.726 -0.748 1.00 0.00 N ATOM 401 CA LEU A 27 -16.349 -8.464 -2.175 1.00 0.00 C ATOM 402 C LEU A 27 -15.717 -7.096 -2.413 1.00 0.00 C ATOM 403 O LEU A 27 -14.897 -6.927 -3.315 1.00 0.00 O ATOM 404 CB LEU A 27 -17.706 -8.540 -2.876 1.00 0.00 C ATOM 405 CG LEU A 27 -18.122 -9.920 -3.385 1.00 0.00 C ATOM 406 CD1 LEU A 27 -17.132 -10.427 -4.422 1.00 0.00 C ATOM 407 CD2 LEU A 27 -18.237 -10.903 -2.229 1.00 0.00 C ATOM 0 H LEU A 27 -17.340 -9.252 -0.503 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.690 -9.226 -2.590 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -18.470 -8.184 -2.185 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -17.695 -7.851 -3.721 1.00 0.00 H new ATOM 0 HG LEU A 27 -19.100 -9.832 -3.859 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.444 -11.411 -4.773 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.100 -9.735 -5.263 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.141 -10.500 -3.974 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -18.534 -11.880 -2.610 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -17.274 -10.987 -1.726 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -18.986 -10.547 -1.522 1.00 0.00 H new ATOM 419 N VAL A 28 -16.103 -6.121 -1.595 1.00 0.00 N ATOM 420 CA VAL A 28 -15.573 -4.769 -1.714 1.00 0.00 C ATOM 421 C VAL A 28 -14.064 -4.749 -1.496 1.00 0.00 C ATOM 422 O VAL A 28 -13.301 -4.423 -2.405 1.00 0.00 O ATOM 423 CB VAL A 28 -16.238 -3.814 -0.705 1.00 0.00 C ATOM 424 CG1 VAL A 28 -15.620 -2.427 -0.794 1.00 0.00 C ATOM 425 CG2 VAL A 28 -17.740 -3.754 -0.940 1.00 0.00 C ATOM 0 H VAL A 28 -16.781 -6.243 -0.843 1.00 0.00 H new ATOM 0 HA VAL A 28 -15.796 -4.430 -2.726 1.00 0.00 H new ATOM 0 HB VAL A 28 -16.065 -4.198 0.300 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -16.103 -1.767 -0.074 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -14.555 -2.489 -0.572 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -15.759 -2.031 -1.800 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -18.194 -3.075 -0.219 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -17.936 -3.395 -1.950 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -18.167 -4.750 -0.820 1.00 0.00 H new ATOM 435 N GLN A 29 -13.641 -5.100 -0.286 1.00 0.00 N ATOM 436 CA GLN A 29 -12.223 -5.123 0.050 1.00 0.00 C ATOM 437 C GLN A 29 -11.457 -6.057 -0.880 1.00 0.00 C ATOM 438 O GLN A 29 -10.527 -5.637 -1.568 1.00 0.00 O ATOM 439 CB GLN A 29 -12.029 -5.560 1.503 1.00 0.00 C ATOM 440 CG GLN A 29 -12.482 -4.521 2.517 1.00 0.00 C ATOM 441 CD GLN A 29 -11.916 -3.144 2.234 1.00 0.00 C ATOM 442 OE1 GLN A 29 -10.592 -3.039 2.218 1.00 0.00 O flip ATOM 443 NE2 GLN A 29 -12.660 -2.184 2.032 1.00 0.00 N flip ATOM 0 H GLN A 29 -14.260 -5.372 0.478 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.830 -4.114 -0.075 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.580 -6.485 1.672 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.975 -5.782 1.669 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.571 -4.469 2.517 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.178 -4.836 3.515 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.672 -2.310 2.054 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.264 -1.263 1.843 1.00 0.00 H new ATOM 452 N GLN A 30 -11.855 -7.325 -0.897 1.00 0.00 N ATOM 453 CA GLN A 30 -11.205 -8.319 -1.743 1.00 0.00 C ATOM 454 C GLN A 30 -10.682 -7.682 -3.026 1.00 0.00 C ATOM 455 O GLN A 30 -9.581 -7.992 -3.479 1.00 0.00 O ATOM 456 CB GLN A 30 -12.179 -9.449 -2.080 1.00 0.00 C ATOM 457 CG GLN A 30 -12.550 -10.309 -0.883 1.00 0.00 C ATOM 458 CD GLN A 30 -13.753 -11.193 -1.150 1.00 0.00 C ATOM 459 OE1 GLN A 30 -14.342 -11.150 -2.230 1.00 0.00 O ATOM 460 NE2 GLN A 30 -14.124 -12.002 -0.164 1.00 0.00 N ATOM 0 H GLN A 30 -12.624 -7.688 -0.335 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.359 -8.731 -1.192 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -13.087 -9.020 -2.504 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.736 -10.082 -2.849 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.699 -10.933 -0.611 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.759 -9.665 -0.029 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -13.607 -12.005 0.715 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -14.926 -12.620 -0.286 1.00 0.00 H new ATOM 469 N GLU A 31 -11.480 -6.792 -3.607 1.00 0.00 N ATOM 470 CA GLU A 31 -11.097 -6.114 -4.840 1.00 0.00 C ATOM 471 C GLU A 31 -10.328 -4.831 -4.538 1.00 0.00 C ATOM 472 O GLU A 31 -9.291 -4.557 -5.145 1.00 0.00 O ATOM 473 CB GLU A 31 -12.337 -5.793 -5.678 1.00 0.00 C ATOM 474 CG GLU A 31 -13.033 -7.025 -6.231 1.00 0.00 C ATOM 475 CD GLU A 31 -12.438 -7.491 -7.546 1.00 0.00 C ATOM 476 OE1 GLU A 31 -11.221 -7.301 -7.748 1.00 0.00 O ATOM 477 OE2 GLU A 31 -13.191 -8.046 -8.373 1.00 0.00 O ATOM 0 H GLU A 31 -12.395 -6.524 -3.244 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.448 -6.782 -5.406 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.043 -5.231 -5.067 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -12.048 -5.147 -6.507 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.969 -7.832 -5.501 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -14.092 -6.807 -6.373 1.00 0.00 H new ATOM 484 N LEU A 32 -10.843 -4.046 -3.598 1.00 0.00 N ATOM 485 CA LEU A 32 -10.206 -2.791 -3.215 1.00 0.00 C ATOM 486 C LEU A 32 -8.894 -3.048 -2.481 1.00 0.00 C ATOM 487 O LEU A 32 -7.828 -2.631 -2.931 1.00 0.00 O ATOM 488 CB LEU A 32 -11.146 -1.969 -2.331 1.00 0.00 C ATOM 489 CG LEU A 32 -12.065 -0.988 -3.058 1.00 0.00 C ATOM 490 CD1 LEU A 32 -12.958 -1.725 -4.045 1.00 0.00 C ATOM 491 CD2 LEU A 32 -12.904 -0.203 -2.061 1.00 0.00 C ATOM 0 H LEU A 32 -11.700 -4.257 -3.087 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.988 -2.230 -4.124 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.765 -2.657 -1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.543 -1.409 -1.616 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.446 -0.284 -3.614 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.606 -1.011 -4.553 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.340 -2.241 -4.780 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.569 -2.452 -3.510 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.552 0.490 -2.597 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.514 -0.892 -1.477 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.248 0.356 -1.394 1.00 0.00 H new ATOM 503 N GLY A 33 -8.980 -3.740 -1.349 1.00 0.00 N ATOM 504 CA GLY A 33 -7.792 -4.043 -0.572 1.00 0.00 C ATOM 505 C GLY A 33 -6.688 -4.651 -1.415 1.00 0.00 C ATOM 506 O GLY A 33 -5.509 -4.372 -1.199 1.00 0.00 O ATOM 0 H GLY A 33 -9.851 -4.096 -0.956 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.426 -3.130 -0.103 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.053 -4.732 0.231 1.00 0.00 H new ATOM 510 N SER A 34 -7.071 -5.485 -2.376 1.00 0.00 N ATOM 511 CA SER A 34 -6.104 -6.139 -3.250 1.00 0.00 C ATOM 512 C SER A 34 -4.954 -5.196 -3.589 1.00 0.00 C ATOM 513 O SER A 34 -5.107 -3.974 -3.558 1.00 0.00 O ATOM 514 CB SER A 34 -6.785 -6.614 -4.535 1.00 0.00 C ATOM 515 OG SER A 34 -7.003 -5.533 -5.426 1.00 0.00 O ATOM 0 H SER A 34 -8.044 -5.724 -2.569 1.00 0.00 H new ATOM 0 HA SER A 34 -5.700 -7.002 -2.722 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.167 -7.370 -5.020 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.737 -7.087 -4.293 1.00 0.00 H new ATOM 0 HG SER A 34 -7.963 -5.341 -5.479 1.00 0.00 H new ATOM 521 N CYS A 35 -3.801 -5.771 -3.915 1.00 0.00 N ATOM 522 CA CYS A 35 -2.623 -4.984 -4.260 1.00 0.00 C ATOM 523 C CYS A 35 -2.024 -5.454 -5.582 1.00 0.00 C ATOM 524 O CYS A 35 -2.513 -6.403 -6.195 1.00 0.00 O ATOM 525 CB CYS A 35 -1.576 -5.082 -3.149 1.00 0.00 C ATOM 526 SG CYS A 35 -0.490 -3.625 -3.022 1.00 0.00 S ATOM 0 H CYS A 35 -3.657 -6.780 -3.947 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.930 -3.944 -4.370 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.085 -5.227 -2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.962 -5.966 -3.320 1.00 0.00 H new ATOM 0 HG CYS A 35 0.745 -3.988 -3.202 1.00 0.00 H new ATOM 531 N ARG A 36 -0.963 -4.782 -6.016 1.00 0.00 N ATOM 532 CA ARG A 36 -0.297 -5.129 -7.266 1.00 0.00 C ATOM 533 C ARG A 36 0.790 -6.174 -7.031 1.00 0.00 C ATOM 534 O ARG A 36 1.017 -7.048 -7.868 1.00 0.00 O ATOM 535 CB ARG A 36 0.311 -3.881 -7.909 1.00 0.00 C ATOM 536 CG ARG A 36 -0.570 -2.647 -7.796 1.00 0.00 C ATOM 537 CD ARG A 36 -0.180 -1.589 -8.817 1.00 0.00 C ATOM 538 NE ARG A 36 -0.748 -1.863 -10.134 1.00 0.00 N ATOM 539 CZ ARG A 36 -0.848 -0.952 -11.095 1.00 0.00 C ATOM 540 NH1 ARG A 36 -0.421 0.286 -10.886 1.00 0.00 N ATOM 541 NH2 ARG A 36 -1.377 -1.278 -12.267 1.00 0.00 N ATOM 0 H ARG A 36 -0.546 -3.994 -5.521 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.042 -5.550 -7.941 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.274 -3.674 -7.441 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.505 -4.083 -8.962 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.613 -2.928 -7.942 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.490 -2.232 -6.791 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.518 -0.611 -8.473 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.906 -1.542 -8.893 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.086 -2.806 -10.326 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.015 0.540 -9.986 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.499 0.984 -11.626 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.707 -2.229 -12.431 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.453 -0.578 -13.005 1.00 0.00 H new ATOM 555 N CYS A 37 1.459 -6.077 -5.887 1.00 0.00 N ATOM 556 CA CYS A 37 2.522 -7.013 -5.541 1.00 0.00 C ATOM 557 C CYS A 37 2.059 -8.455 -5.724 1.00 0.00 C ATOM 558 O CYS A 37 2.803 -9.299 -6.221 1.00 0.00 O ATOM 559 CB CYS A 37 2.975 -6.791 -4.097 1.00 0.00 C ATOM 560 SG CYS A 37 1.617 -6.788 -2.883 1.00 0.00 S ATOM 0 H CYS A 37 1.284 -5.359 -5.184 1.00 0.00 H new ATOM 0 HA CYS A 37 3.363 -6.832 -6.211 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.687 -7.571 -3.827 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.505 -5.840 -4.036 1.00 0.00 H new ATOM 0 HG CYS A 37 2.100 -6.595 -1.692 1.00 0.00 H new ATOM 565 N GLY A 38 0.822 -8.730 -5.319 1.00 0.00 N ATOM 566 CA GLY A 38 0.281 -10.070 -5.447 1.00 0.00 C ATOM 567 C GLY A 38 -0.353 -10.564 -4.161 1.00 0.00 C ATOM 568 O GLY A 38 -0.498 -11.770 -3.956 1.00 0.00 O ATOM 0 H GLY A 38 0.186 -8.049 -4.905 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.463 -10.084 -6.244 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.077 -10.753 -5.742 1.00 0.00 H new ATOM 572 N TYR A 39 -0.730 -9.632 -3.293 1.00 0.00 N ATOM 573 CA TYR A 39 -1.348 -9.979 -2.019 1.00 0.00 C ATOM 574 C TYR A 39 -2.551 -9.085 -1.735 1.00 0.00 C ATOM 575 O TYR A 39 -2.578 -7.919 -2.128 1.00 0.00 O ATOM 576 CB TYR A 39 -0.329 -9.858 -0.885 1.00 0.00 C ATOM 577 CG TYR A 39 0.707 -10.959 -0.881 1.00 0.00 C ATOM 578 CD1 TYR A 39 1.827 -10.890 -1.701 1.00 0.00 C ATOM 579 CD2 TYR A 39 0.568 -12.069 -0.056 1.00 0.00 C ATOM 580 CE1 TYR A 39 2.775 -11.894 -1.702 1.00 0.00 C ATOM 581 CE2 TYR A 39 1.512 -13.077 -0.049 1.00 0.00 C ATOM 582 CZ TYR A 39 2.614 -12.985 -0.874 1.00 0.00 C ATOM 583 OH TYR A 39 3.558 -13.987 -0.871 1.00 0.00 O ATOM 0 H TYR A 39 -0.618 -8.630 -3.448 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.693 -11.011 -2.080 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.176 -8.895 -0.963 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.857 -9.864 0.069 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.958 -10.036 -2.349 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.293 -12.145 0.591 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.638 -11.825 -2.348 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.388 -13.932 0.599 1.00 0.00 H new ATOM 0 HH TYR A 39 3.296 -14.682 -0.231 1.00 0.00 H new ATOM 593 N VAL A 40 -3.544 -9.641 -1.049 1.00 0.00 N ATOM 594 CA VAL A 40 -4.750 -8.895 -0.710 1.00 0.00 C ATOM 595 C VAL A 40 -4.802 -8.583 0.782 1.00 0.00 C ATOM 596 O VAL A 40 -4.657 -9.474 1.619 1.00 0.00 O ATOM 597 CB VAL A 40 -6.020 -9.671 -1.105 1.00 0.00 C ATOM 598 CG1 VAL A 40 -7.266 -8.908 -0.682 1.00 0.00 C ATOM 599 CG2 VAL A 40 -6.033 -9.944 -2.601 1.00 0.00 C ATOM 0 H VAL A 40 -3.537 -10.605 -0.717 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.714 -7.962 -1.273 1.00 0.00 H new ATOM 0 HB VAL A 40 -6.017 -10.629 -0.584 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.153 -9.472 -0.970 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.259 -8.770 0.399 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.280 -7.934 -1.172 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.937 -10.493 -2.863 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -6.013 -8.999 -3.144 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.158 -10.536 -2.870 1.00 0.00 H new ATOM 609 N PHE A 41 -5.010 -7.311 1.108 1.00 0.00 N ATOM 610 CA PHE A 41 -5.080 -6.881 2.499 1.00 0.00 C ATOM 611 C PHE A 41 -6.388 -6.144 2.775 1.00 0.00 C ATOM 612 O PHE A 41 -7.170 -5.880 1.860 1.00 0.00 O ATOM 613 CB PHE A 41 -3.892 -5.978 2.836 1.00 0.00 C ATOM 614 CG PHE A 41 -2.617 -6.386 2.156 1.00 0.00 C ATOM 615 CD1 PHE A 41 -2.319 -5.930 0.882 1.00 0.00 C ATOM 616 CD2 PHE A 41 -1.716 -7.226 2.791 1.00 0.00 C ATOM 617 CE1 PHE A 41 -1.146 -6.304 0.254 1.00 0.00 C ATOM 618 CE2 PHE A 41 -0.541 -7.603 2.168 1.00 0.00 C ATOM 619 CZ PHE A 41 -0.256 -7.142 0.897 1.00 0.00 C ATOM 0 H PHE A 41 -5.133 -6.561 0.428 1.00 0.00 H new ATOM 0 HA PHE A 41 -5.043 -7.769 3.130 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -4.133 -4.953 2.553 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.737 -5.983 3.915 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.011 -5.275 0.374 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.934 -7.590 3.784 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.925 -5.941 -0.739 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.153 -8.257 2.674 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.661 -7.436 0.407 1.00 0.00 H new ATOM 629 N CYS A 42 -6.619 -5.815 4.041 1.00 0.00 N ATOM 630 CA CYS A 42 -7.831 -5.110 4.439 1.00 0.00 C ATOM 631 C CYS A 42 -7.673 -3.604 4.248 1.00 0.00 C ATOM 632 O CYS A 42 -6.593 -3.122 3.907 1.00 0.00 O ATOM 633 CB CYS A 42 -8.168 -5.416 5.900 1.00 0.00 C ATOM 634 SG CYS A 42 -6.882 -4.903 7.083 1.00 0.00 S ATOM 0 H CYS A 42 -5.982 -6.026 4.810 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.647 -5.456 3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.103 -4.919 6.158 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.337 -6.488 6.006 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.549 -5.915 7.828 1.00 0.00 H new ATOM 639 N MET A 43 -8.756 -2.867 4.470 1.00 0.00 N ATOM 640 CA MET A 43 -8.737 -1.417 4.324 1.00 0.00 C ATOM 641 C MET A 43 -7.706 -0.790 5.257 1.00 0.00 C ATOM 642 O MET A 43 -7.354 0.382 5.112 1.00 0.00 O ATOM 643 CB MET A 43 -10.122 -0.835 4.611 1.00 0.00 C ATOM 644 CG MET A 43 -10.336 0.548 4.018 1.00 0.00 C ATOM 645 SD MET A 43 -11.508 1.537 4.966 1.00 0.00 S ATOM 646 CE MET A 43 -10.738 1.515 6.583 1.00 0.00 C ATOM 0 H MET A 43 -9.658 -3.251 4.752 1.00 0.00 H new ATOM 0 HA MET A 43 -8.460 -1.185 3.296 1.00 0.00 H new ATOM 0 HB2 MET A 43 -10.880 -1.512 4.216 1.00 0.00 H new ATOM 0 HB3 MET A 43 -10.270 -0.785 5.690 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.381 1.070 3.971 1.00 0.00 H new ATOM 0 HG3 MET A 43 -10.696 0.448 2.994 1.00 0.00 H new ATOM 0 HE1 MET A 43 -10.952 2.450 7.101 1.00 0.00 H new ATOM 0 HE2 MET A 43 -11.133 0.681 7.163 1.00 0.00 H new ATOM 0 HE3 MET A 43 -9.660 1.401 6.471 1.00 0.00 H new ATOM 656 N LEU A 44 -7.226 -1.576 6.214 1.00 0.00 N ATOM 657 CA LEU A 44 -6.234 -1.097 7.171 1.00 0.00 C ATOM 658 C LEU A 44 -4.820 -1.398 6.687 1.00 0.00 C ATOM 659 O LEU A 44 -3.907 -0.590 6.863 1.00 0.00 O ATOM 660 CB LEU A 44 -6.465 -1.742 8.539 1.00 0.00 C ATOM 661 CG LEU A 44 -7.877 -1.616 9.111 1.00 0.00 C ATOM 662 CD1 LEU A 44 -8.110 -2.658 10.194 1.00 0.00 C ATOM 663 CD2 LEU A 44 -8.107 -0.215 9.658 1.00 0.00 C ATOM 0 H LEU A 44 -7.507 -2.547 6.348 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.344 -0.016 7.261 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.218 -2.801 8.465 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.766 -1.300 9.249 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.591 -1.793 8.307 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.120 -2.552 10.589 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.988 -3.655 9.772 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.389 -2.514 10.999 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.117 -0.143 10.061 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.385 -0.010 10.449 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.984 0.513 8.856 1.00 0.00 H new ATOM 675 N HIS A 45 -4.645 -2.564 6.074 1.00 0.00 N ATOM 676 CA HIS A 45 -3.341 -2.970 5.560 1.00 0.00 C ATOM 677 C HIS A 45 -3.342 -2.997 4.035 1.00 0.00 C ATOM 678 O HIS A 45 -2.523 -3.677 3.416 1.00 0.00 O ATOM 679 CB HIS A 45 -2.961 -4.347 6.106 1.00 0.00 C ATOM 680 CG HIS A 45 -2.802 -4.378 7.595 1.00 0.00 C ATOM 681 ND1 HIS A 45 -3.459 -5.282 8.403 1.00 0.00 N ATOM 682 CD2 HIS A 45 -2.053 -3.611 8.421 1.00 0.00 C ATOM 683 CE1 HIS A 45 -3.122 -5.068 9.663 1.00 0.00 C ATOM 684 NE2 HIS A 45 -2.269 -4.060 9.701 1.00 0.00 N ATOM 0 H HIS A 45 -5.389 -3.245 5.921 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.604 -2.239 5.892 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.726 -5.068 5.815 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.028 -4.668 5.642 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.406 -2.797 8.128 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.483 -5.623 10.516 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.840 -3.677 10.544 1.00 0.00 H new ATOM 692 N ARG A 46 -4.266 -2.253 3.435 1.00 0.00 N ATOM 693 CA ARG A 46 -4.375 -2.194 1.983 1.00 0.00 C ATOM 694 C ARG A 46 -3.240 -1.366 1.387 1.00 0.00 C ATOM 695 O ARG A 46 -2.789 -1.625 0.270 1.00 0.00 O ATOM 696 CB ARG A 46 -5.723 -1.598 1.575 1.00 0.00 C ATOM 697 CG ARG A 46 -6.001 -0.238 2.195 1.00 0.00 C ATOM 698 CD ARG A 46 -6.865 0.623 1.286 1.00 0.00 C ATOM 699 NE ARG A 46 -6.063 1.412 0.355 1.00 0.00 N ATOM 700 CZ ARG A 46 -6.555 1.981 -0.739 1.00 0.00 C ATOM 701 NH1 ARG A 46 -7.840 1.849 -1.038 1.00 0.00 N ATOM 702 NH2 ARG A 46 -5.762 2.684 -1.537 1.00 0.00 N ATOM 0 H ARG A 46 -4.950 -1.683 3.933 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.303 -3.211 1.596 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.756 -1.507 0.489 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.517 -2.288 1.861 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.500 -0.370 3.155 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.058 0.272 2.393 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.549 -0.015 0.725 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.477 1.290 1.893 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.070 1.533 0.556 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.453 1.309 -0.427 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.216 2.287 -1.879 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.773 2.788 -1.310 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.141 3.121 -2.377 1.00 0.00 H new ATOM 716 N LEU A 47 -2.782 -0.371 2.138 1.00 0.00 N ATOM 717 CA LEU A 47 -1.699 0.495 1.684 1.00 0.00 C ATOM 718 C LEU A 47 -0.393 -0.284 1.563 1.00 0.00 C ATOM 719 O LEU A 47 -0.170 -1.280 2.250 1.00 0.00 O ATOM 720 CB LEU A 47 -1.519 1.668 2.650 1.00 0.00 C ATOM 721 CG LEU A 47 -2.688 2.651 2.737 1.00 0.00 C ATOM 722 CD1 LEU A 47 -2.746 3.288 4.117 1.00 0.00 C ATOM 723 CD2 LEU A 47 -2.569 3.718 1.659 1.00 0.00 C ATOM 0 H LEU A 47 -3.143 -0.143 3.064 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.963 0.880 0.699 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.333 1.267 3.646 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.627 2.221 2.357 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.615 2.101 2.574 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.583 3.984 4.161 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.879 2.512 4.871 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.817 3.825 4.309 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.409 4.408 1.736 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.636 4.266 1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.577 3.245 0.677 1.00 0.00 H new ATOM 735 N PRO A 48 0.492 0.182 0.669 1.00 0.00 N ATOM 736 CA PRO A 48 1.793 -0.455 0.438 1.00 0.00 C ATOM 737 C PRO A 48 2.742 -0.277 1.618 1.00 0.00 C ATOM 738 O PRO A 48 3.345 -1.240 2.091 1.00 0.00 O ATOM 739 CB PRO A 48 2.330 0.275 -0.795 1.00 0.00 C ATOM 740 CG PRO A 48 1.655 1.602 -0.775 1.00 0.00 C ATOM 741 CD PRO A 48 0.292 1.365 -0.184 1.00 0.00 C ATOM 0 HA PRO A 48 1.702 -1.533 0.306 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.414 0.382 -0.751 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.101 -0.272 -1.710 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.220 2.318 -0.178 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.578 2.016 -1.780 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.051 2.224 0.393 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.455 1.182 -0.957 1.00 0.00 H new ATOM 749 N GLU A 49 2.870 0.960 2.089 1.00 0.00 N ATOM 750 CA GLU A 49 3.747 1.261 3.214 1.00 0.00 C ATOM 751 C GLU A 49 3.366 0.434 4.438 1.00 0.00 C ATOM 752 O GLU A 49 4.207 0.142 5.288 1.00 0.00 O ATOM 753 CB GLU A 49 3.684 2.752 3.553 1.00 0.00 C ATOM 754 CG GLU A 49 2.313 3.212 4.021 1.00 0.00 C ATOM 755 CD GLU A 49 2.336 4.611 4.607 1.00 0.00 C ATOM 756 OE1 GLU A 49 3.046 4.821 5.613 1.00 0.00 O ATOM 757 OE2 GLU A 49 1.644 5.494 4.060 1.00 0.00 O ATOM 0 H GLU A 49 2.378 1.769 1.709 1.00 0.00 H new ATOM 0 HA GLU A 49 4.766 1.003 2.926 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.416 2.971 4.330 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.971 3.329 2.674 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.619 3.185 3.181 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.936 2.515 4.769 1.00 0.00 H new ATOM 764 N GLN A 50 2.093 0.059 4.519 1.00 0.00 N ATOM 765 CA GLN A 50 1.601 -0.733 5.640 1.00 0.00 C ATOM 766 C GLN A 50 2.229 -2.123 5.641 1.00 0.00 C ATOM 767 O GLN A 50 2.627 -2.635 6.688 1.00 0.00 O ATOM 768 CB GLN A 50 0.077 -0.850 5.579 1.00 0.00 C ATOM 769 CG GLN A 50 -0.648 0.399 6.055 1.00 0.00 C ATOM 770 CD GLN A 50 -0.277 0.783 7.474 1.00 0.00 C ATOM 771 OE1 GLN A 50 -0.443 -0.004 8.406 1.00 0.00 O ATOM 772 NE2 GLN A 50 0.228 1.999 7.646 1.00 0.00 N ATOM 0 H GLN A 50 1.385 0.291 3.823 1.00 0.00 H new ATOM 0 HA GLN A 50 1.883 -0.225 6.562 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.222 -1.065 4.553 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.239 -1.698 6.187 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.415 1.227 5.386 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.724 0.235 5.996 1.00 0.00 H new ATOM 0 HE21 GLN A 50 0.349 2.619 6.845 1.00 0.00 H new ATOM 0 HE22 GLN A 50 0.495 2.313 8.579 1.00 0.00 H new ATOM 781 N HIS A 51 2.315 -2.730 4.461 1.00 0.00 N ATOM 782 CA HIS A 51 2.895 -4.061 4.326 1.00 0.00 C ATOM 783 C HIS A 51 4.222 -4.002 3.575 1.00 0.00 C ATOM 784 O HIS A 51 4.570 -4.924 2.838 1.00 0.00 O ATOM 785 CB HIS A 51 1.925 -4.992 3.598 1.00 0.00 C ATOM 786 CG HIS A 51 1.592 -4.543 2.209 1.00 0.00 C ATOM 787 ND1 HIS A 51 0.460 -3.816 1.903 1.00 0.00 N ATOM 788 CD2 HIS A 51 2.251 -4.719 1.040 1.00 0.00 C ATOM 789 CE1 HIS A 51 0.437 -3.567 0.606 1.00 0.00 C ATOM 790 NE2 HIS A 51 1.512 -4.104 0.059 1.00 0.00 N ATOM 0 H HIS A 51 1.990 -2.321 3.585 1.00 0.00 H new ATOM 0 HA HIS A 51 3.081 -4.452 5.326 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.358 -5.991 3.554 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.004 -5.068 4.177 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.184 -5.245 0.904 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.331 -3.017 0.082 1.00 0.00 H new ATOM 0 HE2 HIS A 51 1.754 -4.068 -0.931 1.00 0.00 H new ATOM 798 N ASP A 52 4.956 -2.912 3.767 1.00 0.00 N ATOM 799 CA ASP A 52 6.245 -2.732 3.108 1.00 0.00 C ATOM 800 C ASP A 52 6.231 -3.346 1.711 1.00 0.00 C ATOM 801 O ASP A 52 7.145 -4.079 1.334 1.00 0.00 O ATOM 802 CB ASP A 52 7.361 -3.361 3.943 1.00 0.00 C ATOM 803 CG ASP A 52 8.741 -2.996 3.433 1.00 0.00 C ATOM 804 OD1 ASP A 52 9.085 -1.796 3.460 1.00 0.00 O ATOM 805 OD2 ASP A 52 9.477 -3.911 3.007 1.00 0.00 O ATOM 0 H ASP A 52 4.681 -2.139 4.373 1.00 0.00 H new ATOM 0 HA ASP A 52 6.431 -1.662 3.014 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.262 -3.037 4.979 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.249 -4.445 3.936 1.00 0.00 H new ATOM 810 N CYS A 53 5.186 -3.042 0.947 1.00 0.00 N ATOM 811 CA CYS A 53 5.051 -3.564 -0.407 1.00 0.00 C ATOM 812 C CYS A 53 6.400 -3.579 -1.121 1.00 0.00 C ATOM 813 O CYS A 53 7.205 -2.659 -0.972 1.00 0.00 O ATOM 814 CB CYS A 53 4.051 -2.723 -1.203 1.00 0.00 C ATOM 815 SG CYS A 53 3.499 -3.497 -2.757 1.00 0.00 S ATOM 0 H CYS A 53 4.421 -2.437 1.244 1.00 0.00 H new ATOM 0 HA CYS A 53 4.683 -4.588 -0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.180 -2.526 -0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.504 -1.758 -1.431 1.00 0.00 H new ATOM 0 HG CYS A 53 2.849 -4.591 -2.490 1.00 0.00 H new ATOM 820 N THR A 54 6.640 -4.631 -1.899 1.00 0.00 N ATOM 821 CA THR A 54 7.890 -4.767 -2.635 1.00 0.00 C ATOM 822 C THR A 54 7.806 -4.080 -3.993 1.00 0.00 C ATOM 823 O THR A 54 8.823 -3.689 -4.566 1.00 0.00 O ATOM 824 CB THR A 54 8.260 -6.248 -2.844 1.00 0.00 C ATOM 825 OG1 THR A 54 9.461 -6.349 -3.616 1.00 0.00 O ATOM 826 CG2 THR A 54 7.135 -6.993 -3.547 1.00 0.00 C ATOM 0 H THR A 54 5.985 -5.401 -2.035 1.00 0.00 H new ATOM 0 HA THR A 54 8.664 -4.287 -2.035 1.00 0.00 H new ATOM 0 HB THR A 54 8.419 -6.701 -1.865 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.690 -7.293 -3.743 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.419 -8.036 -3.684 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.230 -6.940 -2.942 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.949 -6.537 -4.520 1.00 0.00 H new ATOM 834 N PHE A 55 6.587 -3.935 -4.503 1.00 0.00 N ATOM 835 CA PHE A 55 6.371 -3.295 -5.795 1.00 0.00 C ATOM 836 C PHE A 55 6.862 -1.850 -5.775 1.00 0.00 C ATOM 837 O PHE A 55 6.958 -1.230 -4.716 1.00 0.00 O ATOM 838 CB PHE A 55 4.887 -3.336 -6.167 1.00 0.00 C ATOM 839 CG PHE A 55 4.639 -3.331 -7.648 1.00 0.00 C ATOM 840 CD1 PHE A 55 4.979 -4.428 -8.424 1.00 0.00 C ATOM 841 CD2 PHE A 55 4.067 -2.231 -8.265 1.00 0.00 C ATOM 842 CE1 PHE A 55 4.753 -4.426 -9.787 1.00 0.00 C ATOM 843 CE2 PHE A 55 3.837 -2.224 -9.628 1.00 0.00 C ATOM 844 CZ PHE A 55 4.180 -3.323 -10.390 1.00 0.00 C ATOM 0 H PHE A 55 5.734 -4.252 -4.041 1.00 0.00 H new ATOM 0 HA PHE A 55 6.942 -3.844 -6.544 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.437 -4.230 -5.735 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.385 -2.478 -5.720 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.426 -5.294 -7.958 1.00 0.00 H new ATOM 0 HD2 PHE A 55 3.797 -1.368 -7.674 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.024 -5.286 -10.381 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.389 -1.360 -10.096 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.001 -3.320 -11.455 1.00 0.00 H new