USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 419 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 23 THR OG1 : rot -150:sc= -0.188 USER MOD Set 1.2: A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.084 K(o=-0.084,f=-1.3) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.172 USER MOD Single : A 37 GLN : amide:sc= -0.802 K(o=-0.8,f=-3.6) USER MOD Single : A 38 GLN : amide:sc= 0.207 X(o=0.21,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= -2.5 X(o=-2.5,f=-2.3) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.512 USER MOD ----------------------------------------------------------------- ATOM 229 N GLN A 19 1.014 -7.127 -2.721 1.00 0.00 N ATOM 230 CA GLN A 19 0.648 -6.450 -1.488 1.00 0.00 C ATOM 231 C GLN A 19 1.775 -6.574 -0.461 1.00 0.00 C ATOM 232 O GLN A 19 2.343 -7.651 -0.283 1.00 0.00 O ATOM 233 CB GLN A 19 -0.666 -7.000 -0.930 1.00 0.00 C ATOM 234 CG GLN A 19 -1.794 -6.872 -1.956 1.00 0.00 C ATOM 235 CD GLN A 19 -3.035 -7.644 -1.504 1.00 0.00 C ATOM 236 OE1 GLN A 19 -3.461 -7.573 -0.363 1.00 0.00 O ATOM 237 NE2 GLN A 19 -3.591 -8.382 -2.461 1.00 0.00 N ATOM 0 HA GLN A 19 0.497 -5.393 -1.707 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.538 -8.047 -0.654 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -0.933 -6.461 -0.021 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.046 -5.821 -2.096 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -1.457 -7.250 -2.921 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.183 -8.396 -3.396 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.425 -8.933 -2.260 1.00 0.00 H new ATOM 246 N VAL A 20 2.066 -5.456 0.189 1.00 0.00 N ATOM 247 CA VAL A 20 3.114 -5.426 1.194 1.00 0.00 C ATOM 248 C VAL A 20 2.516 -5.002 2.537 1.00 0.00 C ATOM 249 O VAL A 20 1.655 -4.125 2.588 1.00 0.00 O ATOM 250 CB VAL A 20 4.255 -4.516 0.734 1.00 0.00 C ATOM 251 CG1 VAL A 20 4.829 -4.990 -0.603 1.00 0.00 C ATOM 252 CG2 VAL A 20 3.793 -3.060 0.647 1.00 0.00 C ATOM 0 H VAL A 20 1.594 -4.565 0.039 1.00 0.00 H new ATOM 0 HA VAL A 20 3.542 -6.419 1.328 1.00 0.00 H new ATOM 0 HB VAL A 20 5.049 -4.572 1.478 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.638 -4.326 -0.907 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.213 -6.004 -0.495 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.045 -4.978 -1.360 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.623 -2.434 0.318 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.973 -2.980 -0.067 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.454 -2.727 1.628 1.00 0.00 H new ATOM 262 N GLU A 21 2.997 -5.644 3.592 1.00 0.00 N ATOM 263 CA GLU A 21 2.520 -5.344 4.931 1.00 0.00 C ATOM 264 C GLU A 21 3.465 -4.359 5.623 1.00 0.00 C ATOM 265 O GLU A 21 4.648 -4.649 5.800 1.00 0.00 O ATOM 266 CB GLU A 21 2.361 -6.623 5.756 1.00 0.00 C ATOM 267 CG GLU A 21 2.305 -6.307 7.252 1.00 0.00 C ATOM 268 CD GLU A 21 2.131 -7.584 8.076 1.00 0.00 C ATOM 269 OE1 GLU A 21 1.241 -8.381 7.708 1.00 0.00 O ATOM 270 OE2 GLU A 21 2.893 -7.736 9.055 1.00 0.00 O ATOM 0 H GLU A 21 3.712 -6.370 3.546 1.00 0.00 H new ATOM 0 HA GLU A 21 1.538 -4.879 4.850 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.451 -7.143 5.456 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.194 -7.296 5.554 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.220 -5.797 7.554 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.479 -5.625 7.453 1.00 0.00 H new ATOM 277 N ILE A 22 2.909 -3.216 5.996 1.00 0.00 N ATOM 278 CA ILE A 22 3.687 -2.187 6.664 1.00 0.00 C ATOM 279 C ILE A 22 4.105 -2.688 8.048 1.00 0.00 C ATOM 280 O ILE A 22 3.275 -3.180 8.811 1.00 0.00 O ATOM 281 CB ILE A 22 2.915 -0.867 6.695 1.00 0.00 C ATOM 282 CG1 ILE A 22 2.412 -0.492 5.299 1.00 0.00 C ATOM 283 CG2 ILE A 22 3.759 0.247 7.318 1.00 0.00 C ATOM 284 CD1 ILE A 22 3.579 -0.159 4.367 1.00 0.00 C ATOM 0 H ILE A 22 1.928 -2.980 5.848 1.00 0.00 H new ATOM 0 HA ILE A 22 4.602 -1.981 6.109 1.00 0.00 H new ATOM 0 HB ILE A 22 2.038 -1.000 7.328 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.834 -1.317 4.883 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.741 0.364 5.368 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.187 1.175 7.328 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.025 -0.026 8.339 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.667 0.387 6.731 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.194 0.104 3.382 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.141 0.682 4.774 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.235 -1.026 4.281 1.00 0.00 H new ATOM 296 N THR A 23 5.392 -2.546 8.330 1.00 0.00 N ATOM 297 CA THR A 23 5.930 -2.978 9.609 1.00 0.00 C ATOM 298 C THR A 23 5.818 -1.854 10.641 1.00 0.00 C ATOM 299 O THR A 23 5.761 -2.113 11.842 1.00 0.00 O ATOM 300 CB THR A 23 7.366 -3.454 9.381 1.00 0.00 C ATOM 301 OG1 THR A 23 8.121 -2.248 9.292 1.00 0.00 O ATOM 302 CG2 THR A 23 7.554 -4.114 8.014 1.00 0.00 C ATOM 0 H THR A 23 6.078 -2.138 7.695 1.00 0.00 H new ATOM 0 HA THR A 23 5.358 -3.811 10.019 1.00 0.00 H new ATOM 0 HB THR A 23 7.644 -4.159 10.165 1.00 0.00 H new ATOM 0 HG1 THR A 23 8.894 -2.388 8.706 1.00 0.00 H new ATOM 0 HG21 THR A 23 8.590 -4.433 7.904 1.00 0.00 H new ATOM 0 HG22 THR A 23 6.897 -4.980 7.935 1.00 0.00 H new ATOM 0 HG23 THR A 23 7.309 -3.400 7.228 1.00 0.00 H new ATOM 310 N LYS A 24 5.791 -0.630 10.136 1.00 0.00 N ATOM 311 CA LYS A 24 5.688 0.534 10.999 1.00 0.00 C ATOM 312 C LYS A 24 4.987 1.664 10.242 1.00 0.00 C ATOM 313 O LYS A 24 5.170 1.815 9.035 1.00 0.00 O ATOM 314 CB LYS A 24 7.064 0.921 11.544 1.00 0.00 C ATOM 315 CG LYS A 24 8.051 1.183 10.406 1.00 0.00 C ATOM 316 CD LYS A 24 9.358 0.418 10.625 1.00 0.00 C ATOM 317 CE LYS A 24 10.029 0.084 9.292 1.00 0.00 C ATOM 318 NZ LYS A 24 11.007 -1.013 9.464 1.00 0.00 N ATOM 0 H LYS A 24 5.839 -0.419 9.139 1.00 0.00 H new ATOM 0 HA LYS A 24 5.077 0.307 11.873 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.975 1.812 12.165 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.443 0.123 12.183 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.605 0.884 9.457 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.258 2.251 10.338 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.034 1.015 11.237 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.157 -0.501 11.175 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.274 -0.205 8.561 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.531 0.968 8.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.453 -1.227 8.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.737 -0.724 10.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.519 -1.861 9.818 1.00 0.00 H new ATOM 332 N ALA A 25 4.199 2.430 10.983 1.00 0.00 N ATOM 333 CA ALA A 25 3.469 3.542 10.397 1.00 0.00 C ATOM 334 C ALA A 25 4.433 4.402 9.577 1.00 0.00 C ATOM 335 O ALA A 25 5.557 4.660 10.004 1.00 0.00 O ATOM 336 CB ALA A 25 2.775 4.337 11.504 1.00 0.00 C ATOM 0 H ALA A 25 4.050 2.302 11.984 1.00 0.00 H new ATOM 0 HA ALA A 25 2.694 3.180 9.722 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.228 5.171 11.065 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.081 3.688 12.037 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.522 4.720 12.200 1.00 0.00 H new ATOM 342 N PHE A 26 3.957 4.822 8.414 1.00 0.00 N ATOM 343 CA PHE A 26 4.762 5.648 7.530 1.00 0.00 C ATOM 344 C PHE A 26 4.114 7.018 7.319 1.00 0.00 C ATOM 345 O PHE A 26 3.394 7.225 6.343 1.00 0.00 O ATOM 346 CB PHE A 26 4.840 4.922 6.187 1.00 0.00 C ATOM 347 CG PHE A 26 5.159 5.836 5.002 1.00 0.00 C ATOM 348 CD1 PHE A 26 6.338 6.513 4.964 1.00 0.00 C ATOM 349 CD2 PHE A 26 4.264 5.972 3.987 1.00 0.00 C ATOM 350 CE1 PHE A 26 6.635 7.361 3.865 1.00 0.00 C ATOM 351 CE2 PHE A 26 4.561 6.820 2.888 1.00 0.00 C ATOM 352 CZ PHE A 26 5.740 7.497 2.850 1.00 0.00 C ATOM 0 H PHE A 26 3.024 4.606 8.063 1.00 0.00 H new ATOM 0 HA PHE A 26 5.749 5.806 7.965 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.603 4.146 6.249 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.890 4.421 6.001 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.048 6.405 5.770 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.327 5.435 4.017 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.572 7.898 3.835 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.851 6.928 2.082 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.965 8.142 2.014 1.00 0.00 H new ATOM 362 N PHE A 27 4.392 7.919 8.250 1.00 0.00 N ATOM 363 CA PHE A 27 3.845 9.263 8.178 1.00 0.00 C ATOM 364 C PHE A 27 4.219 9.937 6.856 1.00 0.00 C ATOM 365 O PHE A 27 5.396 10.176 6.588 1.00 0.00 O ATOM 366 CB PHE A 27 4.458 10.058 9.333 1.00 0.00 C ATOM 367 CG PHE A 27 3.998 9.597 10.718 1.00 0.00 C ATOM 368 CD1 PHE A 27 2.839 10.077 11.244 1.00 0.00 C ATOM 369 CD2 PHE A 27 4.749 8.709 11.423 1.00 0.00 C ATOM 370 CE1 PHE A 27 2.413 9.649 12.529 1.00 0.00 C ATOM 371 CE2 PHE A 27 4.322 8.282 12.708 1.00 0.00 C ATOM 372 CZ PHE A 27 3.163 8.761 13.234 1.00 0.00 C ATOM 0 H PHE A 27 4.989 7.744 9.058 1.00 0.00 H new ATOM 0 HA PHE A 27 2.757 9.226 8.241 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.544 9.981 9.278 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.206 11.111 9.210 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.243 10.783 10.685 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.670 8.329 11.006 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.492 10.029 12.947 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.918 7.576 13.268 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.839 8.436 14.211 1.00 0.00 H new ATOM 382 N ALA A 28 3.196 10.224 6.065 1.00 0.00 N ATOM 383 CA ALA A 28 3.402 10.866 4.778 1.00 0.00 C ATOM 384 C ALA A 28 3.935 12.283 4.999 1.00 0.00 C ATOM 385 O ALA A 28 3.416 13.022 5.834 1.00 0.00 O ATOM 386 CB ALA A 28 2.094 10.852 3.984 1.00 0.00 C ATOM 0 H ALA A 28 2.222 10.024 6.291 1.00 0.00 H new ATOM 0 HA ALA A 28 4.144 10.322 4.193 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.249 11.334 3.019 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.774 9.822 3.828 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.326 11.391 4.539 1.00 0.00 H new ATOM 392 N LYS A 29 4.963 12.621 4.235 1.00 0.00 N ATOM 393 CA LYS A 29 5.571 13.936 4.337 1.00 0.00 C ATOM 394 C LYS A 29 5.198 14.763 3.104 1.00 0.00 C ATOM 395 O LYS A 29 5.012 15.975 3.198 1.00 0.00 O ATOM 396 CB LYS A 29 7.080 13.813 4.561 1.00 0.00 C ATOM 397 CG LYS A 29 7.807 13.515 3.248 1.00 0.00 C ATOM 398 CD LYS A 29 8.398 14.792 2.646 1.00 0.00 C ATOM 399 CE LYS A 29 9.922 14.700 2.556 1.00 0.00 C ATOM 400 NZ LYS A 29 10.529 14.814 3.901 1.00 0.00 N ATOM 0 H LYS A 29 5.390 12.006 3.542 1.00 0.00 H new ATOM 0 HA LYS A 29 5.185 14.467 5.207 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.464 14.738 4.992 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.281 13.019 5.280 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.602 12.790 3.425 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.114 13.062 2.539 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.981 14.957 1.653 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.117 15.650 3.257 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.209 13.752 2.100 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.302 15.492 1.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.564 14.750 3.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.270 15.729 4.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.180 14.044 4.506 1.00 0.00 H new ATOM 414 N GLN A 30 5.100 14.074 1.977 1.00 0.00 N ATOM 415 CA GLN A 30 4.752 14.729 0.727 1.00 0.00 C ATOM 416 C GLN A 30 3.249 14.611 0.467 1.00 0.00 C ATOM 417 O GLN A 30 2.503 14.131 1.319 1.00 0.00 O ATOM 418 CB GLN A 30 5.557 14.150 -0.438 1.00 0.00 C ATOM 419 CG GLN A 30 6.866 14.917 -0.634 1.00 0.00 C ATOM 420 CD GLN A 30 6.955 15.496 -2.048 1.00 0.00 C ATOM 421 OE1 GLN A 30 7.111 14.787 -3.028 1.00 0.00 O ATOM 422 NE2 GLN A 30 6.849 16.821 -2.097 1.00 0.00 N ATOM 0 H GLN A 30 5.255 13.069 1.903 1.00 0.00 H new ATOM 0 HA GLN A 30 5.005 15.786 0.810 1.00 0.00 H new ATOM 0 HB2 GLN A 30 5.772 13.098 -0.249 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.965 14.195 -1.352 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.933 15.722 0.098 1.00 0.00 H new ATOM 0 HG3 GLN A 30 7.711 14.253 -0.455 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.720 17.354 -1.237 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.897 17.304 -2.994 1.00 0.00 H new ATOM 431 N ALA A 31 2.849 15.058 -0.715 1.00 0.00 N ATOM 432 CA ALA A 31 1.448 15.009 -1.098 1.00 0.00 C ATOM 433 C ALA A 31 1.184 13.725 -1.887 1.00 0.00 C ATOM 434 O ALA A 31 0.035 13.389 -2.167 1.00 0.00 O ATOM 435 CB ALA A 31 1.092 16.266 -1.895 1.00 0.00 C ATOM 0 H ALA A 31 3.470 15.456 -1.419 1.00 0.00 H new ATOM 0 HA ALA A 31 0.809 14.991 -0.215 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.041 16.229 -2.182 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.270 17.149 -1.281 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.711 16.317 -2.791 1.00 0.00 H new ATOM 441 N ASP A 32 2.268 13.041 -2.223 1.00 0.00 N ATOM 442 CA ASP A 32 2.169 11.801 -2.974 1.00 0.00 C ATOM 443 C ASP A 32 2.278 10.617 -2.012 1.00 0.00 C ATOM 444 O ASP A 32 1.961 9.485 -2.376 1.00 0.00 O ATOM 445 CB ASP A 32 3.300 11.685 -3.997 1.00 0.00 C ATOM 446 CG ASP A 32 2.845 11.488 -5.445 1.00 0.00 C ATOM 447 OD1 ASP A 32 1.683 11.853 -5.729 1.00 0.00 O ATOM 448 OD2 ASP A 32 3.668 10.978 -6.235 1.00 0.00 O ATOM 0 H ASP A 32 3.220 13.322 -1.989 1.00 0.00 H new ATOM 0 HA ASP A 32 1.211 11.797 -3.494 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.912 12.586 -3.944 1.00 0.00 H new ATOM 0 HB3 ASP A 32 3.939 10.848 -3.716 1.00 0.00 H new ATOM 453 N GLU A 33 2.728 10.918 -0.802 1.00 0.00 N ATOM 454 CA GLU A 33 2.883 9.892 0.215 1.00 0.00 C ATOM 455 C GLU A 33 1.555 9.654 0.936 1.00 0.00 C ATOM 456 O GLU A 33 0.670 10.508 0.914 1.00 0.00 O ATOM 457 CB GLU A 33 3.986 10.266 1.208 1.00 0.00 C ATOM 458 CG GLU A 33 5.363 10.209 0.545 1.00 0.00 C ATOM 459 CD GLU A 33 6.441 10.776 1.470 1.00 0.00 C ATOM 460 OE1 GLU A 33 6.144 10.903 2.677 1.00 0.00 O ATOM 461 OE2 GLU A 33 7.539 11.071 0.949 1.00 0.00 O ATOM 0 H GLU A 33 2.990 11.858 -0.504 1.00 0.00 H new ATOM 0 HA GLU A 33 3.179 8.965 -0.275 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.806 11.269 1.596 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.960 9.586 2.059 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.605 9.177 0.289 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.345 10.773 -0.387 1.00 0.00 H new ATOM 468 N VAL A 34 1.456 8.488 1.557 1.00 0.00 N ATOM 469 CA VAL A 34 0.250 8.126 2.283 1.00 0.00 C ATOM 470 C VAL A 34 0.634 7.568 3.655 1.00 0.00 C ATOM 471 O VAL A 34 1.559 6.765 3.766 1.00 0.00 O ATOM 472 CB VAL A 34 -0.587 7.150 1.454 1.00 0.00 C ATOM 473 CG1 VAL A 34 0.275 6.003 0.922 1.00 0.00 C ATOM 474 CG2 VAL A 34 -1.770 6.617 2.264 1.00 0.00 C ATOM 0 H VAL A 34 2.191 7.781 1.573 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.372 9.005 2.452 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.986 7.694 0.598 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.344 5.324 0.336 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.068 6.406 0.292 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.716 5.461 1.759 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.348 5.926 1.651 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.401 6.097 3.148 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.405 7.448 2.571 1.00 0.00 H new ATOM 484 N THR A 35 -0.096 8.016 4.666 1.00 0.00 N ATOM 485 CA THR A 35 0.156 7.572 6.026 1.00 0.00 C ATOM 486 C THR A 35 -0.314 6.128 6.211 1.00 0.00 C ATOM 487 O THR A 35 -1.428 5.780 5.823 1.00 0.00 O ATOM 488 CB THR A 35 -0.522 8.559 6.979 1.00 0.00 C ATOM 489 OG1 THR A 35 0.094 9.809 6.680 1.00 0.00 O ATOM 490 CG2 THR A 35 -0.157 8.304 8.443 1.00 0.00 C ATOM 0 H THR A 35 -0.862 8.682 4.570 1.00 0.00 H new ATOM 0 HA THR A 35 1.223 7.564 6.248 1.00 0.00 H new ATOM 0 HB THR A 35 -1.603 8.495 6.858 1.00 0.00 H new ATOM 0 HG1 THR A 35 -0.288 10.507 7.252 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.664 9.032 9.077 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.467 7.298 8.725 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.921 8.401 8.571 1.00 0.00 H new ATOM 498 N LEU A 36 0.558 5.327 6.804 1.00 0.00 N ATOM 499 CA LEU A 36 0.246 3.929 7.046 1.00 0.00 C ATOM 500 C LEU A 36 0.449 3.614 8.529 1.00 0.00 C ATOM 501 O LEU A 36 0.984 4.434 9.274 1.00 0.00 O ATOM 502 CB LEU A 36 1.057 3.030 6.110 1.00 0.00 C ATOM 503 CG LEU A 36 1.201 3.519 4.668 1.00 0.00 C ATOM 504 CD1 LEU A 36 2.449 2.926 4.010 1.00 0.00 C ATOM 505 CD2 LEU A 36 -0.066 3.229 3.861 1.00 0.00 C ATOM 0 H LEU A 36 1.481 5.619 7.124 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.801 3.727 6.818 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.054 2.906 6.532 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.593 2.044 6.094 1.00 0.00 H new ATOM 0 HG LEU A 36 1.330 4.601 4.686 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.528 3.290 2.985 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.334 3.227 4.571 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.375 1.838 4.004 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.063 3.587 2.840 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.252 2.155 3.848 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.914 3.738 4.319 1.00 0.00 H new ATOM 517 N GLN A 37 0.011 2.425 8.915 1.00 0.00 N ATOM 518 CA GLN A 37 0.138 1.992 10.296 1.00 0.00 C ATOM 519 C GLN A 37 0.873 0.652 10.367 1.00 0.00 C ATOM 520 O GLN A 37 1.119 0.019 9.341 1.00 0.00 O ATOM 521 CB GLN A 37 -1.232 1.902 10.970 1.00 0.00 C ATOM 522 CG GLN A 37 -1.689 3.274 11.469 1.00 0.00 C ATOM 523 CD GLN A 37 -0.737 3.814 12.538 1.00 0.00 C ATOM 524 OE1 GLN A 37 0.053 3.092 13.124 1.00 0.00 O ATOM 525 NE2 GLN A 37 -0.856 5.120 12.758 1.00 0.00 N ATOM 0 H GLN A 37 -0.433 1.747 8.295 1.00 0.00 H new ATOM 0 HA GLN A 37 0.725 2.735 10.837 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.963 1.506 10.265 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.185 1.204 11.806 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.736 3.972 10.633 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.696 3.199 11.879 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.538 5.666 12.232 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.265 5.576 13.453 1.00 0.00 H new ATOM 534 N GLN A 38 1.204 0.258 11.588 1.00 0.00 N ATOM 535 CA GLN A 38 1.906 -0.995 11.806 1.00 0.00 C ATOM 536 C GLN A 38 1.012 -2.177 11.425 1.00 0.00 C ATOM 537 O GLN A 38 -0.129 -2.268 11.875 1.00 0.00 O ATOM 538 CB GLN A 38 2.381 -1.112 13.256 1.00 0.00 C ATOM 539 CG GLN A 38 3.065 -2.459 13.502 1.00 0.00 C ATOM 540 CD GLN A 38 3.714 -2.500 14.886 1.00 0.00 C ATOM 541 OE1 GLN A 38 3.055 -2.619 15.906 1.00 0.00 O ATOM 542 NE2 GLN A 38 5.039 -2.394 14.866 1.00 0.00 N ATOM 0 H GLN A 38 0.999 0.785 12.437 1.00 0.00 H new ATOM 0 HA GLN A 38 2.789 -1.011 11.167 1.00 0.00 H new ATOM 0 HB2 GLN A 38 3.074 -0.302 13.482 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.532 -1.003 13.931 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.334 -3.263 13.415 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.821 -2.632 12.737 1.00 0.00 H new ATOM 0 HE21 GLN A 38 5.529 -2.297 13.977 1.00 0.00 H new ATOM 0 HE22 GLN A 38 5.565 -2.410 15.740 1.00 0.00 H new ATOM 551 N ALA A 39 1.565 -3.054 10.600 1.00 0.00 N ATOM 552 CA ALA A 39 0.832 -4.227 10.154 1.00 0.00 C ATOM 553 C ALA A 39 -0.319 -3.789 9.247 1.00 0.00 C ATOM 554 O ALA A 39 -1.458 -4.212 9.435 1.00 0.00 O ATOM 555 CB ALA A 39 0.348 -5.020 11.369 1.00 0.00 C ATOM 0 H ALA A 39 2.512 -2.976 10.229 1.00 0.00 H new ATOM 0 HA ALA A 39 1.478 -4.885 9.573 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.202 -5.900 11.034 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.206 -5.333 11.964 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.305 -4.393 11.976 1.00 0.00 H new ATOM 561 N ASP A 40 0.018 -2.946 8.281 1.00 0.00 N ATOM 562 CA ASP A 40 -0.973 -2.446 7.344 1.00 0.00 C ATOM 563 C ASP A 40 -0.669 -2.991 5.948 1.00 0.00 C ATOM 564 O ASP A 40 0.471 -2.933 5.489 1.00 0.00 O ATOM 565 CB ASP A 40 -0.942 -0.918 7.273 1.00 0.00 C ATOM 566 CG ASP A 40 -1.706 -0.202 8.389 1.00 0.00 C ATOM 567 OD1 ASP A 40 -1.668 -0.721 9.525 1.00 0.00 O ATOM 568 OD2 ASP A 40 -2.311 0.847 8.080 1.00 0.00 O ATOM 0 H ASP A 40 0.964 -2.597 8.128 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.955 -2.771 7.687 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.097 -0.589 7.296 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -1.354 -0.606 6.313 1.00 0.00 H new ATOM 573 N VAL A 41 -1.709 -3.508 5.310 1.00 0.00 N ATOM 574 CA VAL A 41 -1.567 -4.063 3.974 1.00 0.00 C ATOM 575 C VAL A 41 -1.874 -2.978 2.940 1.00 0.00 C ATOM 576 O VAL A 41 -2.801 -2.189 3.120 1.00 0.00 O ATOM 577 CB VAL A 41 -2.456 -5.300 3.825 1.00 0.00 C ATOM 578 CG1 VAL A 41 -2.343 -5.888 2.417 1.00 0.00 C ATOM 579 CG2 VAL A 41 -2.119 -6.349 4.886 1.00 0.00 C ATOM 0 H VAL A 41 -2.653 -3.554 5.693 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.542 -4.393 3.804 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.490 -4.991 3.978 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.984 -6.766 2.337 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.655 -5.143 1.685 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.309 -6.175 2.224 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.765 -7.217 4.757 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.078 -6.653 4.779 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.274 -5.926 5.878 1.00 0.00 H new ATOM 589 N VAL A 42 -1.079 -2.973 1.881 1.00 0.00 N ATOM 590 CA VAL A 42 -1.254 -1.997 0.818 1.00 0.00 C ATOM 591 C VAL A 42 -1.116 -2.695 -0.536 1.00 0.00 C ATOM 592 O VAL A 42 -0.202 -3.494 -0.737 1.00 0.00 O ATOM 593 CB VAL A 42 -0.266 -0.843 0.999 1.00 0.00 C ATOM 594 CG1 VAL A 42 -0.274 0.082 -0.219 1.00 0.00 C ATOM 595 CG2 VAL A 42 -0.562 -0.064 2.282 1.00 0.00 C ATOM 0 H VAL A 42 -0.312 -3.629 1.736 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.252 -1.562 0.860 1.00 0.00 H new ATOM 0 HB VAL A 42 0.733 -1.269 1.089 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.437 0.894 -0.064 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.008 -0.483 -1.107 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.273 0.496 -0.355 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.155 0.751 2.387 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.571 0.345 2.235 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.480 -0.731 3.140 1.00 0.00 H new ATOM 605 N LEU A 43 -2.037 -2.368 -1.431 1.00 0.00 N ATOM 606 CA LEU A 43 -2.031 -2.954 -2.760 1.00 0.00 C ATOM 607 C LEU A 43 -1.153 -2.104 -3.682 1.00 0.00 C ATOM 608 O LEU A 43 -1.520 -0.984 -4.035 1.00 0.00 O ATOM 609 CB LEU A 43 -3.461 -3.140 -3.272 1.00 0.00 C ATOM 610 CG LEU A 43 -3.614 -3.964 -4.551 1.00 0.00 C ATOM 611 CD1 LEU A 43 -3.723 -5.456 -4.233 1.00 0.00 C ATOM 612 CD2 LEU A 43 -4.797 -3.468 -5.385 1.00 0.00 C ATOM 0 H LEU A 43 -2.793 -1.704 -1.261 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.595 -3.953 -2.734 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.048 -3.614 -2.486 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.895 -2.155 -3.444 1.00 0.00 H new ATOM 0 HG LEU A 43 -2.716 -3.828 -5.153 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -3.831 -6.019 -5.160 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.823 -5.784 -3.712 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.593 -5.630 -3.599 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.883 -4.071 -6.289 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.714 -3.554 -4.802 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.637 -2.425 -5.659 1.00 0.00 H new ATOM 624 N VAL A 44 -0.012 -2.670 -4.047 1.00 0.00 N ATOM 625 CA VAL A 44 0.920 -1.978 -4.921 1.00 0.00 C ATOM 626 C VAL A 44 0.233 -1.674 -6.254 1.00 0.00 C ATOM 627 O VAL A 44 -0.511 -2.503 -6.776 1.00 0.00 O ATOM 628 CB VAL A 44 2.198 -2.805 -5.082 1.00 0.00 C ATOM 629 CG1 VAL A 44 3.140 -2.164 -6.104 1.00 0.00 C ATOM 630 CG2 VAL A 44 2.899 -2.999 -3.736 1.00 0.00 C ATOM 0 H VAL A 44 0.288 -3.600 -3.754 1.00 0.00 H new ATOM 0 HA VAL A 44 1.218 -1.025 -4.484 1.00 0.00 H new ATOM 0 HB VAL A 44 1.916 -3.789 -5.457 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.040 -2.771 -6.200 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.640 -2.101 -7.071 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.411 -1.162 -5.770 1.00 0.00 H new ATOM 0 HG21 VAL A 44 3.804 -3.590 -3.879 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.162 -2.027 -3.319 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.231 -3.519 -3.049 1.00 0.00 H new ATOM 640 N LEU A 45 0.506 -0.483 -6.766 1.00 0.00 N ATOM 641 CA LEU A 45 -0.076 -0.059 -8.027 1.00 0.00 C ATOM 642 C LEU A 45 1.043 0.228 -9.030 1.00 0.00 C ATOM 643 O LEU A 45 0.932 -0.118 -10.205 1.00 0.00 O ATOM 644 CB LEU A 45 -1.025 1.122 -7.809 1.00 0.00 C ATOM 645 CG LEU A 45 -2.368 0.792 -7.155 1.00 0.00 C ATOM 646 CD1 LEU A 45 -2.957 2.022 -6.463 1.00 0.00 C ATOM 647 CD2 LEU A 45 -3.338 0.185 -8.170 1.00 0.00 C ATOM 0 H LEU A 45 1.123 0.202 -6.330 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.687 -0.855 -8.451 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.516 1.863 -7.193 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -1.219 1.590 -8.774 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.197 0.040 -6.385 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.911 1.760 -6.006 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.269 2.370 -5.692 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.111 2.813 -7.197 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.285 -0.040 -7.679 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.509 0.895 -8.979 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.913 -0.733 -8.576 1.00 0.00 H new ATOM 659 N GLN A 46 2.096 0.858 -8.529 1.00 0.00 N ATOM 660 CA GLN A 46 3.234 1.195 -9.367 1.00 0.00 C ATOM 661 C GLN A 46 4.538 1.013 -8.588 1.00 0.00 C ATOM 662 O GLN A 46 4.728 1.623 -7.537 1.00 0.00 O ATOM 663 CB GLN A 46 3.113 2.621 -9.908 1.00 0.00 C ATOM 664 CG GLN A 46 2.769 2.614 -11.399 1.00 0.00 C ATOM 665 CD GLN A 46 1.739 3.696 -11.728 1.00 0.00 C ATOM 666 OE1 GLN A 46 2.068 4.819 -12.075 1.00 0.00 O ATOM 667 NE2 GLN A 46 0.476 3.298 -11.600 1.00 0.00 N ATOM 0 H GLN A 46 2.185 1.144 -7.554 1.00 0.00 H new ATOM 0 HA GLN A 46 3.246 0.518 -10.221 1.00 0.00 H new ATOM 0 HB2 GLN A 46 2.343 3.159 -9.356 1.00 0.00 H new ATOM 0 HB3 GLN A 46 4.050 3.155 -9.750 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.673 2.777 -11.985 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.378 1.636 -11.681 1.00 0.00 H new ATOM 0 HE21 GLN A 46 0.269 2.344 -11.305 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -0.286 3.947 -11.796 1.00 0.00 H new ATOM 676 N GLN A 47 5.404 0.171 -9.133 1.00 0.00 N ATOM 677 CA GLN A 47 6.684 -0.099 -8.503 1.00 0.00 C ATOM 678 C GLN A 47 7.789 0.719 -9.174 1.00 0.00 C ATOM 679 O GLN A 47 8.128 0.479 -10.331 1.00 0.00 O ATOM 680 CB GLN A 47 7.010 -1.594 -8.540 1.00 0.00 C ATOM 681 CG GLN A 47 6.477 -2.303 -7.293 1.00 0.00 C ATOM 682 CD GLN A 47 7.377 -3.477 -6.904 1.00 0.00 C ATOM 683 OE1 GLN A 47 6.944 -4.611 -6.784 1.00 0.00 O ATOM 684 NE2 GLN A 47 8.650 -3.143 -6.712 1.00 0.00 N ATOM 0 H GLN A 47 5.243 -0.333 -10.005 1.00 0.00 H new ATOM 0 HA GLN A 47 6.621 0.200 -7.457 1.00 0.00 H new ATOM 0 HB2 GLN A 47 6.574 -2.043 -9.432 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.089 -1.733 -8.608 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.417 -1.596 -6.466 1.00 0.00 H new ATOM 0 HG3 GLN A 47 5.465 -2.662 -7.479 1.00 0.00 H new ATOM 0 HE21 GLN A 47 8.946 -2.174 -6.829 1.00 0.00 H new ATOM 0 HE22 GLN A 47 9.330 -3.856 -6.448 1.00 0.00 H new ATOM 693 N GLU A 48 8.320 1.669 -8.417 1.00 0.00 N ATOM 694 CA GLU A 48 9.380 2.524 -8.924 1.00 0.00 C ATOM 695 C GLU A 48 10.638 2.376 -8.066 1.00 0.00 C ATOM 696 O GLU A 48 10.633 2.722 -6.886 1.00 0.00 O ATOM 697 CB GLU A 48 8.925 3.984 -8.983 1.00 0.00 C ATOM 698 CG GLU A 48 9.513 4.692 -10.205 1.00 0.00 C ATOM 699 CD GLU A 48 8.763 4.299 -11.480 1.00 0.00 C ATOM 700 OE1 GLU A 48 9.015 3.174 -11.963 1.00 0.00 O ATOM 701 OE2 GLU A 48 7.954 5.133 -11.942 1.00 0.00 O ATOM 0 H GLU A 48 8.036 1.865 -7.457 1.00 0.00 H new ATOM 0 HA GLU A 48 9.619 2.210 -9.940 1.00 0.00 H new ATOM 0 HB2 GLU A 48 7.837 4.028 -9.021 1.00 0.00 H new ATOM 0 HB3 GLU A 48 9.233 4.502 -8.075 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.459 5.772 -10.065 1.00 0.00 H new ATOM 0 HG3 GLU A 48 10.568 4.436 -10.306 1.00 0.00 H new ATOM 708 N ASP A 49 11.686 1.860 -8.693 1.00 0.00 N ATOM 709 CA ASP A 49 12.948 1.662 -8.002 1.00 0.00 C ATOM 710 C ASP A 49 13.193 2.834 -7.049 1.00 0.00 C ATOM 711 O ASP A 49 13.580 3.919 -7.481 1.00 0.00 O ATOM 712 CB ASP A 49 14.114 1.604 -8.990 1.00 0.00 C ATOM 713 CG ASP A 49 15.076 0.432 -8.789 1.00 0.00 C ATOM 714 OD1 ASP A 49 14.576 -0.714 -8.762 1.00 0.00 O ATOM 715 OD2 ASP A 49 16.289 0.707 -8.666 1.00 0.00 O ATOM 0 H ASP A 49 11.686 1.573 -9.672 1.00 0.00 H new ATOM 0 HA ASP A 49 12.890 0.719 -7.458 1.00 0.00 H new ATOM 0 HB2 ASP A 49 13.711 1.554 -10.001 1.00 0.00 H new ATOM 0 HB3 ASP A 49 14.678 2.534 -8.917 1.00 0.00 H new ATOM 720 N GLY A 50 12.957 2.576 -5.771 1.00 0.00 N ATOM 721 CA GLY A 50 13.147 3.596 -4.754 1.00 0.00 C ATOM 722 C GLY A 50 11.896 3.745 -3.886 1.00 0.00 C ATOM 723 O GLY A 50 11.995 3.898 -2.670 1.00 0.00 O ATOM 0 H GLY A 50 12.636 1.675 -5.417 1.00 0.00 H new ATOM 0 HA2 GLY A 50 14.000 3.335 -4.127 1.00 0.00 H new ATOM 0 HA3 GLY A 50 13.380 4.549 -5.229 1.00 0.00 H new ATOM 727 N TRP A 51 10.748 3.694 -4.546 1.00 0.00 N ATOM 728 CA TRP A 51 9.479 3.821 -3.850 1.00 0.00 C ATOM 729 C TRP A 51 8.486 2.853 -4.495 1.00 0.00 C ATOM 730 O TRP A 51 8.574 2.573 -5.690 1.00 0.00 O ATOM 731 CB TRP A 51 8.991 5.271 -3.859 1.00 0.00 C ATOM 732 CG TRP A 51 9.808 6.208 -2.967 1.00 0.00 C ATOM 733 CD1 TRP A 51 11.037 6.696 -3.189 1.00 0.00 C ATOM 734 CD2 TRP A 51 9.402 6.755 -1.694 1.00 0.00 C ATOM 735 NE1 TRP A 51 11.450 7.513 -2.156 1.00 0.00 N ATOM 736 CE2 TRP A 51 10.425 7.550 -1.219 1.00 0.00 C ATOM 737 CE3 TRP A 51 8.210 6.583 -0.969 1.00 0.00 C ATOM 738 CZ2 TRP A 51 10.359 8.236 0.000 1.00 0.00 C ATOM 739 CZ3 TRP A 51 8.160 7.275 0.247 1.00 0.00 C ATOM 740 CH2 TRP A 51 9.181 8.079 0.740 1.00 0.00 C ATOM 0 H TRP A 51 10.670 3.566 -5.555 1.00 0.00 H new ATOM 0 HA TRP A 51 9.589 3.557 -2.798 1.00 0.00 H new ATOM 0 HB2 TRP A 51 9.017 5.646 -4.882 1.00 0.00 H new ATOM 0 HB3 TRP A 51 7.950 5.295 -3.537 1.00 0.00 H new ATOM 0 HD1 TRP A 51 11.629 6.477 -4.065 1.00 0.00 H new ATOM 0 HE1 TRP A 51 12.344 8.000 -2.092 1.00 0.00 H new ATOM 0 HE3 TRP A 51 7.397 5.966 -1.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 11.173 8.853 0.350 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 7.265 7.177 0.844 1.00 0.00 H new ATOM 0 HH2 TRP A 51 9.066 8.580 1.690 1.00 0.00 H new ATOM 751 N LEU A 52 7.564 2.367 -3.677 1.00 0.00 N ATOM 752 CA LEU A 52 6.556 1.435 -4.153 1.00 0.00 C ATOM 753 C LEU A 52 5.167 2.041 -3.941 1.00 0.00 C ATOM 754 O LEU A 52 4.737 2.233 -2.805 1.00 0.00 O ATOM 755 CB LEU A 52 6.737 0.067 -3.495 1.00 0.00 C ATOM 756 CG LEU A 52 8.182 -0.376 -3.254 1.00 0.00 C ATOM 757 CD1 LEU A 52 8.927 -0.560 -4.578 1.00 0.00 C ATOM 758 CD2 LEU A 52 8.905 0.596 -2.320 1.00 0.00 C ATOM 0 H LEU A 52 7.494 2.601 -2.687 1.00 0.00 H new ATOM 0 HA LEU A 52 6.670 1.265 -5.224 1.00 0.00 H new ATOM 0 HB2 LEU A 52 6.216 0.075 -2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 52 6.248 -0.681 -4.118 1.00 0.00 H new ATOM 0 HG LEU A 52 8.164 -1.346 -2.757 1.00 0.00 H new ATOM 0 HD11 LEU A 52 9.951 -0.875 -4.378 1.00 0.00 H new ATOM 0 HD12 LEU A 52 8.424 -1.320 -5.176 1.00 0.00 H new ATOM 0 HD13 LEU A 52 8.937 0.383 -5.124 1.00 0.00 H new ATOM 0 HD21 LEU A 52 9.930 0.258 -2.165 1.00 0.00 H new ATOM 0 HD22 LEU A 52 8.914 1.590 -2.766 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.387 0.633 -1.362 1.00 0.00 H new ATOM 770 N TYR A 53 4.505 2.325 -5.052 1.00 0.00 N ATOM 771 CA TYR A 53 3.173 2.905 -5.002 1.00 0.00 C ATOM 772 C TYR A 53 2.106 1.818 -4.863 1.00 0.00 C ATOM 773 O TYR A 53 2.240 0.735 -5.431 1.00 0.00 O ATOM 774 CB TYR A 53 2.977 3.627 -6.337 1.00 0.00 C ATOM 775 CG TYR A 53 1.717 4.493 -6.397 1.00 0.00 C ATOM 776 CD1 TYR A 53 1.560 5.545 -5.517 1.00 0.00 C ATOM 777 CD2 TYR A 53 0.737 4.222 -7.330 1.00 0.00 C ATOM 778 CE1 TYR A 53 0.374 6.360 -5.574 1.00 0.00 C ATOM 779 CE2 TYR A 53 -0.449 5.037 -7.387 1.00 0.00 C ATOM 780 CZ TYR A 53 -0.572 6.066 -6.505 1.00 0.00 C ATOM 781 OH TYR A 53 -1.692 6.835 -6.559 1.00 0.00 O ATOM 0 H TYR A 53 4.865 2.165 -5.993 1.00 0.00 H new ATOM 0 HA TYR A 53 3.078 3.574 -4.147 1.00 0.00 H new ATOM 0 HB2 TYR A 53 3.847 4.255 -6.530 1.00 0.00 H new ATOM 0 HB3 TYR A 53 2.935 2.887 -7.136 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.326 5.757 -4.786 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.859 3.398 -8.018 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.239 7.187 -4.892 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -1.223 4.836 -8.113 1.00 0.00 H new ATOM 0 HH TYR A 53 -2.279 6.509 -7.273 1.00 0.00 H new ATOM 791 N GLY A 54 1.070 2.144 -4.103 1.00 0.00 N ATOM 792 CA GLY A 54 -0.019 1.208 -3.882 1.00 0.00 C ATOM 793 C GLY A 54 -1.220 1.907 -3.242 1.00 0.00 C ATOM 794 O GLY A 54 -1.218 3.126 -3.076 1.00 0.00 O ATOM 0 H GLY A 54 0.962 3.043 -3.633 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.317 0.760 -4.830 1.00 0.00 H new ATOM 0 HA3 GLY A 54 0.319 0.396 -3.238 1.00 0.00 H new ATOM 798 N GLU A 55 -2.218 1.105 -2.901 1.00 0.00 N ATOM 799 CA GLU A 55 -3.424 1.631 -2.283 1.00 0.00 C ATOM 800 C GLU A 55 -3.755 0.846 -1.012 1.00 0.00 C ATOM 801 O GLU A 55 -3.930 -0.370 -1.057 1.00 0.00 O ATOM 802 CB GLU A 55 -4.598 1.606 -3.264 1.00 0.00 C ATOM 803 CG GLU A 55 -5.888 2.074 -2.587 1.00 0.00 C ATOM 804 CD GLU A 55 -6.920 0.946 -2.536 1.00 0.00 C ATOM 805 OE1 GLU A 55 -6.804 0.112 -1.612 1.00 0.00 O ATOM 806 OE2 GLU A 55 -7.801 0.942 -3.423 1.00 0.00 O ATOM 0 H GLU A 55 -2.216 0.095 -3.041 1.00 0.00 H new ATOM 0 HA GLU A 55 -3.244 2.670 -2.008 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -4.377 2.247 -4.117 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -4.732 0.596 -3.651 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -5.669 2.417 -1.576 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.300 2.925 -3.130 1.00 0.00 H new ATOM 813 N ARG A 56 -3.831 1.575 0.092 1.00 0.00 N ATOM 814 CA ARG A 56 -4.137 0.963 1.373 1.00 0.00 C ATOM 815 C ARG A 56 -5.529 0.327 1.338 1.00 0.00 C ATOM 816 O ARG A 56 -6.528 1.021 1.154 1.00 0.00 O ATOM 817 CB ARG A 56 -4.083 1.993 2.503 1.00 0.00 C ATOM 818 CG ARG A 56 -3.696 1.333 3.828 1.00 0.00 C ATOM 819 CD ARG A 56 -3.275 2.381 4.860 1.00 0.00 C ATOM 820 NE ARG A 56 -4.375 3.346 5.079 1.00 0.00 N ATOM 821 CZ ARG A 56 -4.482 4.131 6.160 1.00 0.00 C ATOM 822 NH1 ARG A 56 -3.557 4.070 7.127 1.00 0.00 N ATOM 823 NH2 ARG A 56 -5.515 4.977 6.274 1.00 0.00 N ATOM 0 H ARG A 56 -3.686 2.584 0.125 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.387 0.195 1.561 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -3.361 2.772 2.256 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.054 2.478 2.604 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -4.539 0.758 4.212 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -2.879 0.631 3.664 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -3.015 1.894 5.800 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -2.384 2.905 4.515 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.097 3.418 4.362 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -2.771 3.426 7.041 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.639 4.668 7.949 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -6.220 5.023 5.538 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -5.597 5.574 7.097 1.00 0.00 H new ATOM 837 N LEU A 57 -5.549 -0.986 1.518 1.00 0.00 N ATOM 838 CA LEU A 57 -6.802 -1.722 1.509 1.00 0.00 C ATOM 839 C LEU A 57 -7.624 -1.337 2.740 1.00 0.00 C ATOM 840 O LEU A 57 -8.802 -1.678 2.836 1.00 0.00 O ATOM 841 CB LEU A 57 -6.538 -3.225 1.390 1.00 0.00 C ATOM 842 CG LEU A 57 -5.560 -3.650 0.293 1.00 0.00 C ATOM 843 CD1 LEU A 57 -4.809 -4.922 0.691 1.00 0.00 C ATOM 844 CD2 LEU A 57 -6.276 -3.803 -1.050 1.00 0.00 C ATOM 0 H LEU A 57 -4.719 -1.558 1.671 1.00 0.00 H new ATOM 0 HA LEU A 57 -7.395 -1.455 0.634 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -6.158 -3.584 2.347 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -7.489 -3.728 1.216 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.817 -2.862 0.173 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.120 -5.202 -0.106 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.248 -4.742 1.608 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.522 -5.730 0.855 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -5.558 -4.106 -1.813 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.054 -4.561 -0.963 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -6.726 -2.851 -1.333 1.00 0.00 H new ATOM 856 N ARG A 58 -6.970 -0.632 3.652 1.00 0.00 N ATOM 857 CA ARG A 58 -7.626 -0.197 4.873 1.00 0.00 C ATOM 858 C ARG A 58 -8.781 0.751 4.547 1.00 0.00 C ATOM 859 O ARG A 58 -9.941 0.432 4.800 1.00 0.00 O ATOM 860 CB ARG A 58 -6.640 0.512 5.805 1.00 0.00 C ATOM 861 CG ARG A 58 -7.355 1.066 7.039 1.00 0.00 C ATOM 862 CD ARG A 58 -6.384 1.842 7.932 1.00 0.00 C ATOM 863 NE ARG A 58 -6.905 3.205 8.179 1.00 0.00 N ATOM 864 CZ ARG A 58 -6.357 4.074 9.040 1.00 0.00 C ATOM 865 NH1 ARG A 58 -5.269 3.727 9.740 1.00 0.00 N ATOM 866 NH2 ARG A 58 -6.898 5.290 9.200 1.00 0.00 N ATOM 0 H ARG A 58 -5.993 -0.351 3.569 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.011 -1.084 5.376 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.861 -0.185 6.114 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.148 1.324 5.270 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -8.171 1.719 6.729 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.800 0.247 7.604 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -6.249 1.318 8.878 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -5.405 1.898 7.456 1.00 0.00 H new ATOM 0 HE ARG A 58 -7.733 3.502 7.662 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.858 2.802 9.618 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -4.852 4.388 10.395 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -7.726 5.554 8.667 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.481 5.951 9.855 1.00 0.00 H new ATOM 880 N ASP A 59 -8.423 1.899 3.990 1.00 0.00 N ATOM 881 CA ASP A 59 -9.415 2.896 3.626 1.00 0.00 C ATOM 882 C ASP A 59 -9.461 3.031 2.103 1.00 0.00 C ATOM 883 O ASP A 59 -10.483 3.425 1.542 1.00 0.00 O ATOM 884 CB ASP A 59 -9.061 4.264 4.212 1.00 0.00 C ATOM 885 CG ASP A 59 -10.258 5.171 4.507 1.00 0.00 C ATOM 886 OD1 ASP A 59 -10.856 5.659 3.524 1.00 0.00 O ATOM 887 OD2 ASP A 59 -10.547 5.355 5.709 1.00 0.00 O ATOM 0 H ASP A 59 -7.459 2.161 3.782 1.00 0.00 H new ATOM 0 HA ASP A 59 -10.378 2.573 4.020 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.502 4.113 5.136 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -8.397 4.779 3.518 1.00 0.00 H new ATOM 892 N GLY A 60 -8.342 2.697 1.477 1.00 0.00 N ATOM 893 CA GLY A 60 -8.242 2.777 0.029 1.00 0.00 C ATOM 894 C GLY A 60 -7.312 3.915 -0.395 1.00 0.00 C ATOM 895 O GLY A 60 -7.237 4.254 -1.575 1.00 0.00 O ATOM 0 H GLY A 60 -7.497 2.370 1.946 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -7.869 1.832 -0.366 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -9.232 2.933 -0.399 1.00 0.00 H new ATOM 899 N GLU A 61 -6.626 4.474 0.591 1.00 0.00 N ATOM 900 CA GLU A 61 -5.704 5.567 0.336 1.00 0.00 C ATOM 901 C GLU A 61 -4.596 5.115 -0.618 1.00 0.00 C ATOM 902 O GLU A 61 -3.919 4.121 -0.362 1.00 0.00 O ATOM 903 CB GLU A 61 -5.116 6.107 1.641 1.00 0.00 C ATOM 904 CG GLU A 61 -5.595 7.535 1.909 1.00 0.00 C ATOM 905 CD GLU A 61 -4.691 8.234 2.927 1.00 0.00 C ATOM 906 OE1 GLU A 61 -4.397 7.593 3.959 1.00 0.00 O ATOM 907 OE2 GLU A 61 -4.316 9.394 2.649 1.00 0.00 O ATOM 0 H GLU A 61 -6.691 4.190 1.569 1.00 0.00 H new ATOM 0 HA GLU A 61 -6.257 6.378 -0.137 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -5.406 5.461 2.469 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -4.027 6.089 1.589 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -5.604 8.100 0.977 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.620 7.515 2.280 1.00 0.00 H new ATOM 914 N THR A 62 -4.445 5.867 -1.698 1.00 0.00 N ATOM 915 CA THR A 62 -3.431 5.556 -2.692 1.00 0.00 C ATOM 916 C THR A 62 -2.310 6.596 -2.653 1.00 0.00 C ATOM 917 O THR A 62 -2.513 7.748 -3.034 1.00 0.00 O ATOM 918 CB THR A 62 -4.120 5.456 -4.054 1.00 0.00 C ATOM 919 OG1 THR A 62 -5.434 5.000 -3.747 1.00 0.00 O ATOM 920 CG2 THR A 62 -3.534 4.342 -4.925 1.00 0.00 C ATOM 0 H THR A 62 -5.008 6.691 -1.907 1.00 0.00 H new ATOM 0 HA THR A 62 -2.952 4.600 -2.483 1.00 0.00 H new ATOM 0 HB THR A 62 -4.033 6.409 -4.575 1.00 0.00 H new ATOM 0 HG1 THR A 62 -5.950 4.909 -4.575 1.00 0.00 H new ATOM 0 HG21 THR A 62 -4.058 4.313 -5.880 1.00 0.00 H new ATOM 0 HG22 THR A 62 -2.475 4.534 -5.098 1.00 0.00 H new ATOM 0 HG23 THR A 62 -3.651 3.384 -4.418 1.00 0.00 H new ATOM 928 N GLY A 63 -1.151 6.153 -2.188 1.00 0.00 N ATOM 929 CA GLY A 63 0.003 7.031 -2.094 1.00 0.00 C ATOM 930 C GLY A 63 1.300 6.261 -2.351 1.00 0.00 C ATOM 931 O GLY A 63 1.268 5.077 -2.684 1.00 0.00 O ATOM 0 H GLY A 63 -0.986 5.197 -1.872 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.092 7.841 -2.817 1.00 0.00 H new ATOM 0 HA3 GLY A 63 0.037 7.488 -1.105 1.00 0.00 H new ATOM 935 N TRP A 64 2.411 6.964 -2.187 1.00 0.00 N ATOM 936 CA TRP A 64 3.716 6.362 -2.397 1.00 0.00 C ATOM 937 C TRP A 64 4.225 5.854 -1.047 1.00 0.00 C ATOM 938 O TRP A 64 4.253 6.600 -0.069 1.00 0.00 O ATOM 939 CB TRP A 64 4.675 7.350 -3.064 1.00 0.00 C ATOM 940 CG TRP A 64 4.415 7.558 -4.557 1.00 0.00 C ATOM 941 CD1 TRP A 64 3.661 8.499 -5.141 1.00 0.00 C ATOM 942 CD2 TRP A 64 4.943 6.763 -5.640 1.00 0.00 C ATOM 943 NE1 TRP A 64 3.665 8.371 -6.515 1.00 0.00 N ATOM 944 CE2 TRP A 64 4.469 7.281 -6.828 1.00 0.00 C ATOM 945 CE3 TRP A 64 5.794 5.644 -5.617 1.00 0.00 C ATOM 946 CZ2 TRP A 64 4.790 6.745 -8.081 1.00 0.00 C ATOM 947 CZ3 TRP A 64 6.105 5.119 -6.877 1.00 0.00 C ATOM 948 CH2 TRP A 64 5.636 5.629 -8.082 1.00 0.00 C ATOM 0 H TRP A 64 2.434 7.946 -1.911 1.00 0.00 H new ATOM 0 HA TRP A 64 3.645 5.518 -3.083 1.00 0.00 H new ATOM 0 HB2 TRP A 64 4.602 8.311 -2.556 1.00 0.00 H new ATOM 0 HB3 TRP A 64 5.697 6.996 -2.930 1.00 0.00 H new ATOM 0 HD1 TRP A 64 3.118 9.262 -4.604 1.00 0.00 H new ATOM 0 HE1 TRP A 64 3.169 8.966 -7.179 1.00 0.00 H new ATOM 0 HE3 TRP A 64 6.178 5.223 -4.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 4.406 7.169 -8.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 6.755 4.257 -6.915 1.00 0.00 H new ATOM 0 HH2 TRP A 64 5.923 5.167 -9.015 1.00 0.00 H new ATOM 959 N PHE A 65 4.615 4.588 -1.035 1.00 0.00 N ATOM 960 CA PHE A 65 5.122 3.971 0.179 1.00 0.00 C ATOM 961 C PHE A 65 6.430 3.224 -0.090 1.00 0.00 C ATOM 962 O PHE A 65 6.525 2.456 -1.045 1.00 0.00 O ATOM 963 CB PHE A 65 4.064 2.970 0.647 1.00 0.00 C ATOM 964 CG PHE A 65 4.126 1.619 -0.068 1.00 0.00 C ATOM 965 CD1 PHE A 65 5.132 0.748 0.211 1.00 0.00 C ATOM 966 CD2 PHE A 65 3.174 1.290 -0.982 1.00 0.00 C ATOM 967 CE1 PHE A 65 5.189 -0.506 -0.453 1.00 0.00 C ATOM 968 CE2 PHE A 65 3.232 0.036 -1.646 1.00 0.00 C ATOM 969 CZ PHE A 65 4.238 -0.836 -1.367 1.00 0.00 C ATOM 0 H PHE A 65 4.590 3.972 -1.848 1.00 0.00 H new ATOM 0 HA PHE A 65 5.320 4.736 0.930 1.00 0.00 H new ATOM 0 HB2 PHE A 65 4.181 2.808 1.719 1.00 0.00 H new ATOM 0 HB3 PHE A 65 3.076 3.404 0.496 1.00 0.00 H new ATOM 0 HD1 PHE A 65 5.887 1.010 0.937 1.00 0.00 H new ATOM 0 HD2 PHE A 65 2.375 1.982 -1.203 1.00 0.00 H new ATOM 0 HE1 PHE A 65 5.988 -1.198 -0.232 1.00 0.00 H new ATOM 0 HE2 PHE A 65 2.477 -0.225 -2.373 1.00 0.00 H new ATOM 0 HZ PHE A 65 4.281 -1.790 -1.871 1.00 0.00 H new ATOM 979 N PRO A 66 7.431 3.483 0.793 1.00 0.00 N ATOM 980 CA PRO A 66 8.730 2.845 0.660 1.00 0.00 C ATOM 981 C PRO A 66 8.669 1.382 1.105 1.00 0.00 C ATOM 982 O PRO A 66 7.841 1.017 1.938 1.00 0.00 O ATOM 983 CB PRO A 66 9.670 3.685 1.509 1.00 0.00 C ATOM 984 CG PRO A 66 8.782 4.482 2.450 1.00 0.00 C ATOM 985 CD PRO A 66 7.355 4.388 1.936 1.00 0.00 C ATOM 0 HA PRO A 66 9.076 2.806 -0.373 1.00 0.00 H new ATOM 0 HB2 PRO A 66 10.362 3.054 2.066 1.00 0.00 H new ATOM 0 HB3 PRO A 66 10.272 4.347 0.887 1.00 0.00 H new ATOM 0 HG2 PRO A 66 8.849 4.088 3.464 1.00 0.00 H new ATOM 0 HG3 PRO A 66 9.105 5.522 2.491 1.00 0.00 H new ATOM 0 HD2 PRO A 66 6.683 4.002 2.702 1.00 0.00 H new ATOM 0 HD3 PRO A 66 6.975 5.366 1.642 1.00 0.00 H new ATOM 993 N GLU A 67 9.557 0.584 0.530 1.00 0.00 N ATOM 994 CA GLU A 67 9.615 -0.830 0.857 1.00 0.00 C ATOM 995 C GLU A 67 10.197 -1.028 2.258 1.00 0.00 C ATOM 996 O GLU A 67 9.781 -1.927 2.986 1.00 0.00 O ATOM 997 CB GLU A 67 10.424 -1.602 -0.187 1.00 0.00 C ATOM 998 CG GLU A 67 11.694 -0.839 -0.570 1.00 0.00 C ATOM 999 CD GLU A 67 12.902 -1.776 -0.623 1.00 0.00 C ATOM 1000 OE1 GLU A 67 12.837 -2.741 -1.416 1.00 0.00 O ATOM 1001 OE2 GLU A 67 13.863 -1.507 0.130 1.00 0.00 O ATOM 0 H GLU A 67 10.242 0.890 -0.161 1.00 0.00 H new ATOM 0 HA GLU A 67 8.600 -1.226 0.847 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.690 -2.583 0.206 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.814 -1.769 -1.075 1.00 0.00 H new ATOM 0 HG2 GLU A 67 11.557 -0.362 -1.540 1.00 0.00 H new ATOM 0 HG3 GLU A 67 11.877 -0.044 0.153 1.00 0.00 H new ATOM 1008 N ASP A 68 11.152 -0.172 2.593 1.00 0.00 N ATOM 1009 CA ASP A 68 11.796 -0.242 3.894 1.00 0.00 C ATOM 1010 C ASP A 68 10.728 -0.223 4.989 1.00 0.00 C ATOM 1011 O ASP A 68 10.979 -0.651 6.114 1.00 0.00 O ATOM 1012 CB ASP A 68 12.721 0.957 4.115 1.00 0.00 C ATOM 1013 CG ASP A 68 14.202 0.691 3.837 1.00 0.00 C ATOM 1014 OD1 ASP A 68 14.710 -0.312 4.384 1.00 0.00 O ATOM 1015 OD2 ASP A 68 14.792 1.496 3.085 1.00 0.00 O ATOM 0 H ASP A 68 11.495 0.573 1.986 1.00 0.00 H new ATOM 0 HA ASP A 68 12.381 -1.161 3.932 1.00 0.00 H new ATOM 0 HB2 ASP A 68 12.388 1.776 3.477 1.00 0.00 H new ATOM 0 HB3 ASP A 68 12.615 1.293 5.146 1.00 0.00 H new ATOM 1020 N PHE A 69 9.558 0.278 4.621 1.00 0.00 N ATOM 1021 CA PHE A 69 8.450 0.359 5.558 1.00 0.00 C ATOM 1022 C PHE A 69 7.340 -0.624 5.180 1.00 0.00 C ATOM 1023 O PHE A 69 6.169 -0.385 5.472 1.00 0.00 O ATOM 1024 CB PHE A 69 7.901 1.785 5.481 1.00 0.00 C ATOM 1025 CG PHE A 69 8.854 2.849 6.027 1.00 0.00 C ATOM 1026 CD1 PHE A 69 9.971 3.186 5.328 1.00 0.00 C ATOM 1027 CD2 PHE A 69 8.585 3.459 7.213 1.00 0.00 C ATOM 1028 CE1 PHE A 69 10.856 4.174 5.836 1.00 0.00 C ATOM 1029 CE2 PHE A 69 9.470 4.447 7.720 1.00 0.00 C ATOM 1030 CZ PHE A 69 10.587 4.783 7.021 1.00 0.00 C ATOM 0 H PHE A 69 9.353 0.632 3.687 1.00 0.00 H new ATOM 0 HA PHE A 69 8.793 0.110 6.562 1.00 0.00 H new ATOM 0 HB2 PHE A 69 7.669 2.018 4.442 1.00 0.00 H new ATOM 0 HB3 PHE A 69 6.964 1.833 6.035 1.00 0.00 H new ATOM 0 HD1 PHE A 69 10.185 2.702 4.386 1.00 0.00 H new ATOM 0 HD2 PHE A 69 7.698 3.192 7.769 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.743 4.441 5.281 1.00 0.00 H new ATOM 0 HE2 PHE A 69 9.256 4.932 8.661 1.00 0.00 H new ATOM 0 HZ PHE A 69 11.260 5.534 7.407 1.00 0.00 H new ATOM 1040 N ALA A 70 7.746 -1.708 4.536 1.00 0.00 N ATOM 1041 CA ALA A 70 6.801 -2.727 4.115 1.00 0.00 C ATOM 1042 C ALA A 70 7.555 -4.025 3.819 1.00 0.00 C ATOM 1043 O ALA A 70 8.770 -4.011 3.625 1.00 0.00 O ATOM 1044 CB ALA A 70 6.011 -2.223 2.906 1.00 0.00 C ATOM 0 H ALA A 70 8.718 -1.903 4.295 1.00 0.00 H new ATOM 0 HA ALA A 70 6.084 -2.936 4.909 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.302 -2.988 2.590 1.00 0.00 H new ATOM 0 HB2 ALA A 70 5.470 -1.316 3.177 1.00 0.00 H new ATOM 0 HB3 ALA A 70 6.698 -2.005 2.088 1.00 0.00 H new ATOM 1050 N ARG A 71 6.803 -5.116 3.792 1.00 0.00 N ATOM 1051 CA ARG A 71 7.386 -6.420 3.523 1.00 0.00 C ATOM 1052 C ARG A 71 6.570 -7.155 2.458 1.00 0.00 C ATOM 1053 O ARG A 71 5.423 -7.528 2.697 1.00 0.00 O ATOM 1054 CB ARG A 71 7.440 -7.272 4.792 1.00 0.00 C ATOM 1055 CG ARG A 71 8.769 -7.078 5.526 1.00 0.00 C ATOM 1056 CD ARG A 71 9.075 -8.273 6.431 1.00 0.00 C ATOM 1057 NE ARG A 71 9.938 -9.240 5.718 1.00 0.00 N ATOM 1058 CZ ARG A 71 10.542 -10.283 6.304 1.00 0.00 C ATOM 1059 NH1 ARG A 71 10.380 -10.501 7.616 1.00 0.00 N ATOM 1060 NH2 ARG A 71 11.307 -11.109 5.577 1.00 0.00 N ATOM 0 H ARG A 71 5.796 -5.124 3.952 1.00 0.00 H new ATOM 0 HA ARG A 71 8.402 -6.261 3.163 1.00 0.00 H new ATOM 0 HB2 ARG A 71 6.614 -7.003 5.450 1.00 0.00 H new ATOM 0 HB3 ARG A 71 7.313 -8.323 4.534 1.00 0.00 H new ATOM 0 HG2 ARG A 71 9.573 -6.951 4.802 1.00 0.00 H new ATOM 0 HG3 ARG A 71 8.730 -6.166 6.122 1.00 0.00 H new ATOM 0 HD2 ARG A 71 9.570 -7.933 7.341 1.00 0.00 H new ATOM 0 HD3 ARG A 71 8.147 -8.757 6.735 1.00 0.00 H new ATOM 0 HE ARG A 71 10.082 -9.104 4.717 1.00 0.00 H new ATOM 0 HH11 ARG A 71 9.797 -9.873 8.169 1.00 0.00 H new ATOM 0 HH12 ARG A 71 10.840 -11.295 8.062 1.00 0.00 H new ATOM 0 HH21 ARG A 71 11.429 -10.944 4.578 1.00 0.00 H new ATOM 0 HH22 ARG A 71 11.767 -11.903 6.023 1.00 0.00 H new ATOM 1074 N PHE A 72 7.195 -7.342 1.304 1.00 0.00 N ATOM 1075 CA PHE A 72 6.541 -8.027 0.202 1.00 0.00 C ATOM 1076 C PHE A 72 6.025 -9.400 0.638 1.00 0.00 C ATOM 1077 O PHE A 72 6.792 -10.357 0.721 1.00 0.00 O ATOM 1078 CB PHE A 72 7.592 -8.214 -0.894 1.00 0.00 C ATOM 1079 CG PHE A 72 7.576 -7.121 -1.965 1.00 0.00 C ATOM 1080 CD1 PHE A 72 6.785 -7.256 -3.062 1.00 0.00 C ATOM 1081 CD2 PHE A 72 8.355 -6.016 -1.819 1.00 0.00 C ATOM 1082 CE1 PHE A 72 6.771 -6.241 -4.056 1.00 0.00 C ATOM 1083 CE2 PHE A 72 8.340 -5.001 -2.812 1.00 0.00 C ATOM 1084 CZ PHE A 72 7.549 -5.135 -3.910 1.00 0.00 C ATOM 0 H PHE A 72 8.147 -7.031 1.109 1.00 0.00 H new ATOM 0 HA PHE A 72 5.689 -7.443 -0.146 1.00 0.00 H new ATOM 0 HB2 PHE A 72 8.580 -8.244 -0.434 1.00 0.00 H new ATOM 0 HB3 PHE A 72 7.434 -9.180 -1.373 1.00 0.00 H new ATOM 0 HD1 PHE A 72 6.167 -8.134 -3.178 1.00 0.00 H new ATOM 0 HD2 PHE A 72 8.985 -5.910 -0.948 1.00 0.00 H new ATOM 0 HE1 PHE A 72 6.142 -6.348 -4.928 1.00 0.00 H new ATOM 0 HE2 PHE A 72 8.957 -4.122 -2.695 1.00 0.00 H new ATOM 0 HZ PHE A 72 7.539 -4.364 -4.666 1.00 0.00 H new