USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 460 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 Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= -0.0432 (180deg=-0.257) USER MOD Single : A 33 LYS NZ :NH3+ -165:sc= -0.0323 (180deg=-0.325) USER MOD Single : A 35 LYS NZ :NH3+ -166:sc= -0.0392 (180deg=-0.277) USER MOD Single : A 38 TYR OH : rot 180:sc= -0.572 USER MOD Single : A 41 LYS NZ :NH3+ -130:sc= 0.317 (180deg=-0.576) USER MOD Single : A 43 LYS NZ :NH3+ 170:sc= -0.0154 (180deg=-0.164) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -2.78 K(o=-2.8,f=-5.8!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN :FLIP amide:sc= -1.43 F(o=-5.1!,f=-1.4) USER MOD Single : A 60 CYS SG : rot 180:sc= -0.229 USER MOD Single : A 69 GLN : amide:sc= -1.29 X(o=-1.3,f=-1.8!) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN :FLIP amide:sc= -0.234 F(o=-2.4!,f=-0.23) USER MOD Single : B 5 GLN :FLIP amide:sc= -2.6! C(o=-8.1!,f=-2.6!) USER MOD Single : B 6 THR OG1 : rot 2:sc= 0.56 USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -10.929 -6.497 0.956 1.00 0.00 N ATOM 180 CA GLU A 19 -10.120 -7.719 0.982 1.00 0.00 C ATOM 181 C GLU A 19 -8.621 -7.470 0.799 1.00 0.00 C ATOM 182 O GLU A 19 -8.196 -6.599 0.044 1.00 0.00 O ATOM 183 CB GLU A 19 -10.633 -8.719 -0.037 1.00 0.00 C ATOM 184 CG GLU A 19 -10.283 -8.363 -1.455 1.00 0.00 C ATOM 185 CD GLU A 19 -10.837 -9.344 -2.470 1.00 0.00 C ATOM 186 OE1 GLU A 19 -10.479 -10.538 -2.398 1.00 0.00 O ATOM 187 OE2 GLU A 19 -11.629 -8.918 -3.337 1.00 0.00 O ATOM 0 HA GLU A 19 -10.231 -8.136 1.983 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.224 -9.703 0.194 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -11.717 -8.795 0.053 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.664 -7.366 -1.677 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.198 -8.320 -1.555 1.00 0.00 H new ATOM 194 N GLU A 20 -7.822 -8.256 1.518 1.00 0.00 N ATOM 195 CA GLU A 20 -6.368 -8.144 1.463 1.00 0.00 C ATOM 196 C GLU A 20 -5.811 -8.633 0.129 1.00 0.00 C ATOM 197 O GLU A 20 -6.141 -9.726 -0.331 1.00 0.00 O ATOM 198 CB GLU A 20 -5.735 -8.954 2.597 1.00 0.00 C ATOM 199 CG GLU A 20 -6.206 -8.542 3.981 1.00 0.00 C ATOM 200 CD GLU A 20 -5.623 -9.409 5.080 1.00 0.00 C ATOM 201 OE1 GLU A 20 -4.856 -10.341 4.759 1.00 0.00 O ATOM 202 OE2 GLU A 20 -5.936 -9.158 6.263 1.00 0.00 O ATOM 0 H GLU A 20 -8.161 -8.982 2.149 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.120 -7.088 1.572 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.960 -10.010 2.446 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.651 -8.848 2.546 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.931 -7.503 4.159 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.294 -8.595 4.021 1.00 0.00 H new ATOM 209 N TYR A 21 -4.942 -7.825 -0.470 1.00 0.00 N ATOM 210 CA TYR A 21 -4.305 -8.179 -1.734 1.00 0.00 C ATOM 211 C TYR A 21 -2.879 -8.660 -1.489 1.00 0.00 C ATOM 212 O TYR A 21 -2.198 -8.161 -0.596 1.00 0.00 O ATOM 213 CB TYR A 21 -4.309 -6.988 -2.696 1.00 0.00 C ATOM 214 CG TYR A 21 -5.623 -6.795 -3.423 1.00 0.00 C ATOM 215 CD1 TYR A 21 -6.832 -6.809 -2.738 1.00 0.00 C ATOM 216 CD2 TYR A 21 -5.653 -6.605 -4.799 1.00 0.00 C ATOM 217 CE1 TYR A 21 -8.031 -6.638 -3.403 1.00 0.00 C ATOM 218 CE2 TYR A 21 -6.847 -6.433 -5.471 1.00 0.00 C ATOM 219 CZ TYR A 21 -8.033 -6.452 -4.769 1.00 0.00 C ATOM 220 OH TYR A 21 -9.225 -6.283 -5.434 1.00 0.00 O ATOM 0 H TYR A 21 -4.662 -6.917 -0.099 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.874 -8.988 -2.192 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.077 -6.081 -2.138 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.515 -7.123 -3.430 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.834 -6.956 -1.668 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.726 -6.592 -5.353 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -8.962 -6.650 -2.855 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -6.852 -6.284 -6.541 1.00 0.00 H new ATOM 0 HH TYR A 21 -9.052 -6.163 -6.391 1.00 0.00 H new ATOM 230 N VAL A 22 -2.440 -9.637 -2.275 1.00 0.00 N ATOM 231 CA VAL A 22 -1.097 -10.192 -2.126 1.00 0.00 C ATOM 232 C VAL A 22 -0.031 -9.105 -2.196 1.00 0.00 C ATOM 233 O VAL A 22 0.878 -9.064 -1.367 1.00 0.00 O ATOM 234 CB VAL A 22 -0.800 -11.254 -3.203 1.00 0.00 C ATOM 235 CG1 VAL A 22 0.569 -11.879 -2.979 1.00 0.00 C ATOM 236 CG2 VAL A 22 -1.885 -12.318 -3.218 1.00 0.00 C ATOM 0 H VAL A 22 -2.992 -10.061 -3.021 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.065 -10.661 -1.143 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.792 -10.763 -4.176 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.759 -12.626 -3.750 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.335 -11.105 -3.027 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.596 -12.355 -1.999 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.658 -13.059 -3.985 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.930 -12.806 -2.244 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.847 -11.854 -3.436 1.00 0.00 H new ATOM 246 N VAL A 23 -0.157 -8.228 -3.187 1.00 0.00 N ATOM 247 CA VAL A 23 0.789 -7.131 -3.376 1.00 0.00 C ATOM 248 C VAL A 23 2.183 -7.651 -3.713 1.00 0.00 C ATOM 249 O VAL A 23 2.735 -8.490 -3.002 1.00 0.00 O ATOM 250 CB VAL A 23 0.882 -6.247 -2.118 1.00 0.00 C ATOM 251 CG1 VAL A 23 1.681 -4.985 -2.403 1.00 0.00 C ATOM 252 CG2 VAL A 23 -0.505 -5.912 -1.601 1.00 0.00 C ATOM 0 H VAL A 23 -0.909 -8.255 -3.876 1.00 0.00 H new ATOM 0 HA VAL A 23 0.414 -6.536 -4.209 1.00 0.00 H new ATOM 0 HB VAL A 23 1.407 -6.804 -1.342 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.734 -4.376 -1.500 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.689 -5.256 -2.717 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.194 -4.417 -3.196 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.421 -5.287 -0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.060 -5.376 -2.370 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.031 -6.833 -1.349 1.00 0.00 H new ATOM 262 N GLU A 24 2.751 -7.142 -4.800 1.00 0.00 N ATOM 263 CA GLU A 24 4.083 -7.551 -5.227 1.00 0.00 C ATOM 264 C GLU A 24 5.160 -6.846 -4.405 1.00 0.00 C ATOM 265 O GLU A 24 6.086 -7.483 -3.904 1.00 0.00 O ATOM 266 CB GLU A 24 4.281 -7.249 -6.713 1.00 0.00 C ATOM 267 CG GLU A 24 5.643 -7.665 -7.244 1.00 0.00 C ATOM 268 CD GLU A 24 5.816 -7.352 -8.718 1.00 0.00 C ATOM 269 OE1 GLU A 24 4.868 -6.814 -9.328 1.00 0.00 O ATOM 270 OE2 GLU A 24 6.900 -7.646 -9.263 1.00 0.00 O ATOM 0 H GLU A 24 2.310 -6.446 -5.401 1.00 0.00 H new ATOM 0 HA GLU A 24 4.174 -8.625 -5.066 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.506 -7.760 -7.285 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.147 -6.180 -6.879 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.421 -7.157 -6.675 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.779 -8.735 -7.085 1.00 0.00 H new ATOM 277 N LYS A 25 5.026 -5.527 -4.277 1.00 0.00 N ATOM 278 CA LYS A 25 5.984 -4.719 -3.524 1.00 0.00 C ATOM 279 C LYS A 25 5.564 -3.254 -3.526 1.00 0.00 C ATOM 280 O LYS A 25 5.134 -2.729 -4.553 1.00 0.00 O ATOM 281 CB LYS A 25 7.382 -4.851 -4.133 1.00 0.00 C ATOM 282 CG LYS A 25 8.453 -4.070 -3.386 1.00 0.00 C ATOM 283 CD LYS A 25 9.831 -4.280 -3.996 1.00 0.00 C ATOM 284 CE LYS A 25 9.907 -3.741 -5.418 1.00 0.00 C ATOM 285 NZ LYS A 25 9.633 -2.279 -5.474 1.00 0.00 N ATOM 0 H LYS A 25 4.260 -4.993 -4.687 1.00 0.00 H new ATOM 0 HA LYS A 25 6.004 -5.081 -2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.661 -5.904 -4.153 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.351 -4.509 -5.168 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.206 -3.008 -3.401 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.467 -4.379 -2.341 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.581 -3.785 -3.379 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.070 -5.343 -3.997 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.896 -3.941 -5.829 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.189 -4.269 -6.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.922 -1.907 -6.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.616 -2.111 -5.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.169 -1.796 -4.725 1.00 0.00 H new ATOM 299 N VAL A 26 5.690 -2.591 -2.378 1.00 0.00 N ATOM 300 CA VAL A 26 5.318 -1.184 -2.284 1.00 0.00 C ATOM 301 C VAL A 26 6.213 -0.349 -3.195 1.00 0.00 C ATOM 302 O VAL A 26 7.436 -0.494 -3.183 1.00 0.00 O ATOM 303 CB VAL A 26 5.381 -0.651 -0.825 1.00 0.00 C ATOM 304 CG1 VAL A 26 5.246 -1.785 0.174 1.00 0.00 C ATOM 305 CG2 VAL A 26 6.640 0.152 -0.561 1.00 0.00 C ATOM 0 H VAL A 26 6.042 -3.000 -1.512 1.00 0.00 H new ATOM 0 HA VAL A 26 4.281 -1.096 -2.609 1.00 0.00 H new ATOM 0 HB VAL A 26 4.536 0.025 -0.697 1.00 0.00 H new ATOM 0 HG11 VAL A 26 5.293 -1.385 1.187 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.290 -2.288 0.027 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.057 -2.498 0.027 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.638 0.503 0.471 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.514 -0.477 -0.729 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.674 1.008 -1.235 1.00 0.00 H new ATOM 315 N LEU A 27 5.599 0.506 -4.002 1.00 0.00 N ATOM 316 CA LEU A 27 6.355 1.337 -4.925 1.00 0.00 C ATOM 317 C LEU A 27 6.957 2.548 -4.226 1.00 0.00 C ATOM 318 O LEU A 27 8.177 2.702 -4.201 1.00 0.00 O ATOM 319 CB LEU A 27 5.475 1.783 -6.091 1.00 0.00 C ATOM 320 CG LEU A 27 4.919 0.654 -6.960 1.00 0.00 C ATOM 321 CD1 LEU A 27 4.021 1.213 -8.053 1.00 0.00 C ATOM 322 CD2 LEU A 27 6.052 -0.160 -7.567 1.00 0.00 C ATOM 0 H LEU A 27 4.589 0.641 -4.036 1.00 0.00 H new ATOM 0 HA LEU A 27 7.175 0.733 -5.312 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.639 2.359 -5.694 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.053 2.456 -6.724 1.00 0.00 H new ATOM 0 HG LEU A 27 4.323 -0.003 -6.327 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.635 0.395 -8.661 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.189 1.752 -7.600 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.595 1.893 -8.683 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.637 -0.959 -8.182 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.675 0.487 -8.184 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.657 -0.593 -6.770 1.00 0.00 H new ATOM 334 N ASP A 28 6.111 3.415 -3.664 1.00 0.00 N ATOM 335 CA ASP A 28 6.621 4.613 -2.987 1.00 0.00 C ATOM 336 C ASP A 28 5.966 4.855 -1.622 1.00 0.00 C ATOM 337 O ASP A 28 5.419 3.942 -1.003 1.00 0.00 O ATOM 338 CB ASP A 28 6.419 5.845 -3.874 1.00 0.00 C ATOM 339 CG ASP A 28 7.298 5.849 -5.113 1.00 0.00 C ATOM 340 OD1 ASP A 28 8.122 4.927 -5.267 1.00 0.00 O ATOM 341 OD2 ASP A 28 7.164 6.788 -5.927 1.00 0.00 O ATOM 0 H ASP A 28 5.096 3.317 -3.662 1.00 0.00 H new ATOM 0 HA ASP A 28 7.683 4.442 -2.811 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.374 5.896 -4.179 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.624 6.742 -3.289 1.00 0.00 H new ATOM 346 N ARG A 29 6.050 6.109 -1.166 1.00 0.00 N ATOM 347 CA ARG A 29 5.501 6.534 0.122 1.00 0.00 C ATOM 348 C ARG A 29 5.400 8.059 0.176 1.00 0.00 C ATOM 349 O ARG A 29 6.387 8.754 -0.068 1.00 0.00 O ATOM 350 CB ARG A 29 6.406 6.054 1.259 1.00 0.00 C ATOM 351 CG ARG A 29 6.111 6.720 2.594 1.00 0.00 C ATOM 352 CD ARG A 29 7.266 6.550 3.568 1.00 0.00 C ATOM 353 NE ARG A 29 8.501 7.141 3.059 1.00 0.00 N ATOM 354 CZ ARG A 29 9.644 7.167 3.737 1.00 0.00 C ATOM 355 NH1 ARG A 29 9.709 6.647 4.955 1.00 0.00 N ATOM 356 NH2 ARG A 29 10.723 7.717 3.198 1.00 0.00 N ATOM 0 H ARG A 29 6.504 6.861 -1.685 1.00 0.00 H new ATOM 0 HA ARG A 29 4.507 6.100 0.235 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.296 4.975 1.369 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.445 6.243 0.990 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.919 7.781 2.438 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.205 6.292 3.023 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.008 7.013 4.521 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.424 5.489 3.761 1.00 0.00 H new ATOM 0 HE ARG A 29 8.485 7.558 2.128 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.880 6.225 5.374 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.588 6.669 5.473 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.676 8.121 2.262 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.600 7.737 3.719 1.00 0.00 H new ATOM 370 N ARG A 30 4.219 8.583 0.503 1.00 0.00 N ATOM 371 CA ARG A 30 4.046 10.034 0.586 1.00 0.00 C ATOM 372 C ARG A 30 2.870 10.426 1.480 1.00 0.00 C ATOM 373 O ARG A 30 1.793 9.833 1.409 1.00 0.00 O ATOM 374 CB ARG A 30 3.866 10.636 -0.811 1.00 0.00 C ATOM 375 CG ARG A 30 2.535 10.304 -1.466 1.00 0.00 C ATOM 376 CD ARG A 30 2.474 10.830 -2.892 1.00 0.00 C ATOM 377 NE ARG A 30 1.172 10.597 -3.513 1.00 0.00 N ATOM 378 CZ ARG A 30 0.044 11.180 -3.112 1.00 0.00 C ATOM 379 NH1 ARG A 30 0.059 12.048 -2.109 1.00 0.00 N ATOM 380 NH2 ARG A 30 -1.100 10.899 -3.722 1.00 0.00 N ATOM 0 H ARG A 30 3.383 8.038 0.711 1.00 0.00 H new ATOM 0 HA ARG A 30 4.952 10.437 1.038 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.964 11.719 -0.743 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.672 10.282 -1.453 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.388 9.224 -1.468 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.722 10.736 -0.882 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.688 11.899 -2.892 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.250 10.349 -3.488 1.00 0.00 H new ATOM 0 HE ARG A 30 1.124 9.950 -4.300 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.937 12.272 -1.641 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.808 12.492 -1.806 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.115 10.237 -4.498 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.964 11.345 -3.415 1.00 0.00 H new ATOM 394 N VAL A 31 3.084 11.450 2.305 1.00 0.00 N ATOM 395 CA VAL A 31 2.046 11.957 3.199 1.00 0.00 C ATOM 396 C VAL A 31 1.168 12.970 2.462 1.00 0.00 C ATOM 397 O VAL A 31 1.670 13.771 1.675 1.00 0.00 O ATOM 398 CB VAL A 31 2.658 12.633 4.441 1.00 0.00 C ATOM 399 CG1 VAL A 31 1.568 13.134 5.375 1.00 0.00 C ATOM 400 CG2 VAL A 31 3.590 11.673 5.165 1.00 0.00 C ATOM 0 H VAL A 31 3.972 11.947 2.372 1.00 0.00 H new ATOM 0 HA VAL A 31 1.445 11.108 3.523 1.00 0.00 H new ATOM 0 HB VAL A 31 3.241 13.493 4.111 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.023 13.607 6.245 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.945 13.859 4.851 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.953 12.295 5.699 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.013 12.167 6.040 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.031 10.792 5.481 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.394 11.371 4.494 1.00 0.00 H new ATOM 410 N VAL A 32 -0.139 12.930 2.710 1.00 0.00 N ATOM 411 CA VAL A 32 -1.063 13.852 2.051 1.00 0.00 C ATOM 412 C VAL A 32 -1.324 15.095 2.900 1.00 0.00 C ATOM 413 O VAL A 32 -1.372 16.213 2.387 1.00 0.00 O ATOM 414 CB VAL A 32 -2.404 13.168 1.723 1.00 0.00 C ATOM 415 CG1 VAL A 32 -2.195 12.035 0.730 1.00 0.00 C ATOM 416 CG2 VAL A 32 -3.073 12.654 2.989 1.00 0.00 C ATOM 0 H VAL A 32 -0.580 12.276 3.356 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.583 14.158 1.121 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.062 13.908 1.268 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.152 11.563 0.510 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.766 12.432 -0.190 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.517 11.297 1.158 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.018 12.175 2.732 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.420 11.930 3.477 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.261 13.488 3.666 1.00 0.00 H new ATOM 426 N LYS A 33 -1.496 14.883 4.198 1.00 0.00 N ATOM 427 CA LYS A 33 -1.763 15.966 5.139 1.00 0.00 C ATOM 428 C LYS A 33 -1.711 15.429 6.562 1.00 0.00 C ATOM 429 O LYS A 33 -2.709 15.434 7.284 1.00 0.00 O ATOM 430 CB LYS A 33 -3.131 16.596 4.856 1.00 0.00 C ATOM 431 CG LYS A 33 -4.269 15.589 4.808 1.00 0.00 C ATOM 432 CD LYS A 33 -5.602 16.268 4.535 1.00 0.00 C ATOM 433 CE LYS A 33 -6.734 15.256 4.440 1.00 0.00 C ATOM 434 NZ LYS A 33 -6.516 14.283 3.333 1.00 0.00 N ATOM 0 H LYS A 33 -1.455 13.959 4.629 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.002 16.737 5.020 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.346 17.338 5.625 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.087 17.127 3.905 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.070 14.850 4.032 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.320 15.051 5.755 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.817 16.983 5.330 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.540 16.834 3.606 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.821 14.718 5.384 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.677 15.779 4.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.404 13.779 3.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.207 14.791 2.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.784 13.598 3.612 1.00 0.00 H new ATOM 448 N GLY A 34 -0.542 14.929 6.943 1.00 0.00 N ATOM 449 CA GLY A 34 -0.382 14.351 8.257 1.00 0.00 C ATOM 450 C GLY A 34 -0.670 12.866 8.222 1.00 0.00 C ATOM 451 O GLY A 34 -0.205 12.106 9.070 1.00 0.00 O ATOM 0 H GLY A 34 0.297 14.915 6.363 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.633 14.522 8.615 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.055 14.841 8.961 1.00 0.00 H new ATOM 455 N LYS A 35 -1.438 12.461 7.213 1.00 0.00 N ATOM 456 CA LYS A 35 -1.799 11.068 7.022 1.00 0.00 C ATOM 457 C LYS A 35 -0.604 10.277 6.520 1.00 0.00 C ATOM 458 O LYS A 35 0.547 10.617 6.797 1.00 0.00 O ATOM 459 CB LYS A 35 -2.947 10.975 6.015 1.00 0.00 C ATOM 460 CG LYS A 35 -4.142 11.855 6.358 1.00 0.00 C ATOM 461 CD LYS A 35 -4.801 11.435 7.663 1.00 0.00 C ATOM 462 CE LYS A 35 -5.376 10.029 7.575 1.00 0.00 C ATOM 463 NZ LYS A 35 -6.385 9.906 6.486 1.00 0.00 N ATOM 0 H LYS A 35 -1.824 13.091 6.510 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.117 10.647 7.976 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.575 11.252 5.029 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.278 9.938 5.951 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.819 12.893 6.433 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.872 11.806 5.550 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.070 11.480 8.471 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.595 12.138 7.913 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.569 9.317 7.403 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.836 9.765 8.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.919 9.022 6.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.039 10.714 6.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.902 9.897 5.565 1.00 0.00 H new ATOM 477 N VAL A 36 -0.888 9.226 5.772 1.00 0.00 N ATOM 478 CA VAL A 36 0.153 8.379 5.213 1.00 0.00 C ATOM 479 C VAL A 36 -0.432 7.355 4.245 1.00 0.00 C ATOM 480 O VAL A 36 -1.460 6.737 4.522 1.00 0.00 O ATOM 481 CB VAL A 36 0.934 7.650 6.322 1.00 0.00 C ATOM 482 CG1 VAL A 36 0.008 6.751 7.123 1.00 0.00 C ATOM 483 CG2 VAL A 36 2.090 6.860 5.733 1.00 0.00 C ATOM 0 H VAL A 36 -1.837 8.936 5.536 1.00 0.00 H new ATOM 0 HA VAL A 36 0.838 9.029 4.669 1.00 0.00 H new ATOM 0 HB VAL A 36 1.349 8.396 7.000 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.577 6.244 7.902 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -0.777 7.353 7.581 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.442 6.010 6.462 1.00 0.00 H new ATOM 0 HG21 VAL A 36 2.629 6.352 6.533 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.705 6.122 5.030 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.767 7.538 5.213 1.00 0.00 H new ATOM 493 N GLU A 37 0.230 7.185 3.106 1.00 0.00 N ATOM 494 CA GLU A 37 -0.215 6.239 2.091 1.00 0.00 C ATOM 495 C GLU A 37 0.972 5.735 1.279 1.00 0.00 C ATOM 496 O GLU A 37 1.803 6.520 0.822 1.00 0.00 O ATOM 497 CB GLU A 37 -1.247 6.888 1.167 1.00 0.00 C ATOM 498 CG GLU A 37 -0.721 8.102 0.423 1.00 0.00 C ATOM 499 CD GLU A 37 -1.779 8.754 -0.448 1.00 0.00 C ATOM 500 OE1 GLU A 37 -2.932 8.271 -0.445 1.00 0.00 O ATOM 501 OE2 GLU A 37 -1.455 9.747 -1.130 1.00 0.00 O ATOM 0 H GLU A 37 1.080 7.693 2.862 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.682 5.392 2.593 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.589 6.149 0.443 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.115 7.182 1.756 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.347 8.831 1.142 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.124 7.805 -0.198 1.00 0.00 H new ATOM 508 N TYR A 38 1.052 4.422 1.115 1.00 0.00 N ATOM 509 CA TYR A 38 2.147 3.815 0.370 1.00 0.00 C ATOM 510 C TYR A 38 1.706 3.314 -0.989 1.00 0.00 C ATOM 511 O TYR A 38 0.727 2.575 -1.109 1.00 0.00 O ATOM 512 CB TYR A 38 2.762 2.661 1.158 1.00 0.00 C ATOM 513 CG TYR A 38 3.664 3.115 2.274 1.00 0.00 C ATOM 514 CD1 TYR A 38 3.194 3.947 3.278 1.00 0.00 C ATOM 515 CD2 TYR A 38 4.992 2.717 2.316 1.00 0.00 C ATOM 516 CE1 TYR A 38 4.023 4.370 4.295 1.00 0.00 C ATOM 517 CE2 TYR A 38 5.828 3.134 3.329 1.00 0.00 C ATOM 518 CZ TYR A 38 5.339 3.961 4.318 1.00 0.00 C ATOM 519 OH TYR A 38 6.169 4.379 5.333 1.00 0.00 O ATOM 0 H TYR A 38 0.373 3.757 1.487 1.00 0.00 H new ATOM 0 HA TYR A 38 2.893 4.596 0.219 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.963 2.047 1.573 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.330 2.027 0.477 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.163 4.269 3.263 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.377 2.070 1.542 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.643 5.019 5.070 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.860 2.815 3.348 1.00 0.00 H new ATOM 0 HH TYR A 38 7.063 4.000 5.201 1.00 0.00 H new ATOM 529 N LEU A 39 2.461 3.692 -2.011 1.00 0.00 N ATOM 530 CA LEU A 39 2.180 3.249 -3.360 1.00 0.00 C ATOM 531 C LEU A 39 2.386 1.740 -3.417 1.00 0.00 C ATOM 532 O LEU A 39 3.303 1.218 -2.785 1.00 0.00 O ATOM 533 CB LEU A 39 3.086 3.979 -4.358 1.00 0.00 C ATOM 534 CG LEU A 39 2.806 3.688 -5.829 1.00 0.00 C ATOM 535 CD1 LEU A 39 1.330 3.807 -6.109 1.00 0.00 C ATOM 536 CD2 LEU A 39 3.596 4.633 -6.717 1.00 0.00 C ATOM 0 H LEU A 39 3.272 4.305 -1.927 1.00 0.00 H new ATOM 0 HA LEU A 39 1.151 3.481 -3.632 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.990 5.052 -4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 39 4.122 3.715 -4.143 1.00 0.00 H new ATOM 0 HG LEU A 39 3.121 2.668 -6.050 1.00 0.00 H new ATOM 0 HD11 LEU A 39 1.141 3.597 -7.162 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.784 3.092 -5.493 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.996 4.818 -5.875 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.384 4.411 -7.763 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.310 5.662 -6.499 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.662 4.505 -6.527 1.00 0.00 H new ATOM 548 N LEU A 40 1.514 1.033 -4.124 1.00 0.00 N ATOM 549 CA LEU A 40 1.614 -0.421 -4.184 1.00 0.00 C ATOM 550 C LEU A 40 1.269 -0.967 -5.563 1.00 0.00 C ATOM 551 O LEU A 40 0.259 -0.592 -6.160 1.00 0.00 O ATOM 552 CB LEU A 40 0.682 -1.031 -3.133 1.00 0.00 C ATOM 553 CG LEU A 40 1.006 -0.650 -1.686 1.00 0.00 C ATOM 554 CD1 LEU A 40 -0.178 -0.908 -0.782 1.00 0.00 C ATOM 555 CD2 LEU A 40 2.203 -1.428 -1.183 1.00 0.00 C ATOM 0 H LEU A 40 0.741 1.433 -4.656 1.00 0.00 H new ATOM 0 HA LEU A 40 2.649 -0.696 -3.980 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.341 -0.725 -3.354 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.717 -2.117 -3.224 1.00 0.00 H new ATOM 0 HG LEU A 40 1.239 0.415 -1.669 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.077 -0.629 0.240 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.028 -0.315 -1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.438 -1.966 -0.816 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.416 -1.142 -0.153 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.987 -2.496 -1.226 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.069 -1.207 -1.807 1.00 0.00 H new ATOM 567 N LYS A 41 2.113 -1.873 -6.050 1.00 0.00 N ATOM 568 CA LYS A 41 1.900 -2.498 -7.351 1.00 0.00 C ATOM 569 C LYS A 41 0.900 -3.640 -7.210 1.00 0.00 C ATOM 570 O LYS A 41 1.281 -4.794 -7.011 1.00 0.00 O ATOM 571 CB LYS A 41 3.234 -3.006 -7.917 1.00 0.00 C ATOM 572 CG LYS A 41 3.202 -3.327 -9.407 1.00 0.00 C ATOM 573 CD LYS A 41 2.445 -4.613 -9.704 1.00 0.00 C ATOM 574 CE LYS A 41 2.418 -4.912 -11.194 1.00 0.00 C ATOM 575 NZ LYS A 41 1.732 -3.837 -11.961 1.00 0.00 N ATOM 0 H LYS A 41 2.951 -2.190 -5.563 1.00 0.00 H new ATOM 0 HA LYS A 41 1.495 -1.762 -8.046 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.002 -2.254 -7.736 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.530 -3.902 -7.371 1.00 0.00 H new ATOM 0 HG2 LYS A 41 2.736 -2.501 -9.944 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.223 -3.414 -9.780 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.913 -5.443 -9.174 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.425 -4.530 -9.330 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.438 -5.026 -11.560 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.910 -5.861 -11.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.021 -4.260 -12.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.264 -3.184 -11.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.431 -3.315 -12.528 1.00 0.00 H new ATOM 589 N TRP A 42 -0.384 -3.305 -7.292 1.00 0.00 N ATOM 590 CA TRP A 42 -1.444 -4.295 -7.151 1.00 0.00 C ATOM 591 C TRP A 42 -1.366 -5.356 -8.246 1.00 0.00 C ATOM 592 O TRP A 42 -1.265 -5.038 -9.431 1.00 0.00 O ATOM 593 CB TRP A 42 -2.807 -3.604 -7.170 1.00 0.00 C ATOM 594 CG TRP A 42 -2.920 -2.528 -6.131 1.00 0.00 C ATOM 595 CD1 TRP A 42 -3.019 -1.183 -6.347 1.00 0.00 C ATOM 596 CD2 TRP A 42 -2.917 -2.708 -4.712 1.00 0.00 C ATOM 597 NE1 TRP A 42 -3.089 -0.517 -5.146 1.00 0.00 N ATOM 598 CE2 TRP A 42 -3.026 -1.431 -4.128 1.00 0.00 C ATOM 599 CE3 TRP A 42 -2.837 -3.826 -3.879 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -3.055 -1.245 -2.747 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -2.865 -3.640 -2.511 1.00 0.00 C ATOM 602 CH2 TRP A 42 -2.973 -2.359 -1.958 1.00 0.00 C ATOM 0 H TRP A 42 -0.715 -2.354 -7.456 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.313 -4.800 -6.194 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.978 -3.172 -8.156 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.589 -4.346 -7.007 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -3.039 -0.712 -7.319 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -3.174 0.493 -5.032 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -2.755 -4.818 -4.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -3.139 -0.258 -2.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -2.803 -4.497 -1.857 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -2.992 -2.248 -0.884 1.00 0.00 H new ATOM 613 N LYS A 43 -1.410 -6.619 -7.830 1.00 0.00 N ATOM 614 CA LYS A 43 -1.342 -7.743 -8.757 1.00 0.00 C ATOM 615 C LYS A 43 -2.570 -7.795 -9.654 1.00 0.00 C ATOM 616 O LYS A 43 -3.685 -7.505 -9.219 1.00 0.00 O ATOM 617 CB LYS A 43 -1.198 -9.059 -7.986 1.00 0.00 C ATOM 618 CG LYS A 43 -1.166 -10.292 -8.876 1.00 0.00 C ATOM 619 CD LYS A 43 -1.092 -11.569 -8.054 1.00 0.00 C ATOM 620 CE LYS A 43 -1.144 -12.805 -8.936 1.00 0.00 C ATOM 621 NZ LYS A 43 -0.021 -12.841 -9.913 1.00 0.00 N ATOM 0 H LYS A 43 -1.493 -6.890 -6.850 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.466 -7.602 -9.390 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.282 -9.025 -7.395 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.027 -9.151 -7.284 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.057 -10.313 -9.503 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.307 -10.238 -9.544 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.170 -11.575 -7.472 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.918 -11.593 -7.343 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.110 -13.698 -8.311 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.092 -12.828 -9.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.006 -13.772 -10.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.161 -12.101 -10.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.877 -12.676 -9.416 1.00 0.00 H new ATOM 635 N GLY A 44 -2.352 -8.164 -10.913 1.00 0.00 N ATOM 636 CA GLY A 44 -3.440 -8.242 -11.864 1.00 0.00 C ATOM 637 C GLY A 44 -3.836 -6.877 -12.384 1.00 0.00 C ATOM 638 O GLY A 44 -4.068 -6.704 -13.582 1.00 0.00 O ATOM 0 H GLY A 44 -1.437 -8.411 -11.290 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.147 -8.877 -12.700 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.301 -8.714 -11.392 1.00 0.00 H new ATOM 642 N PHE A 45 -3.905 -5.904 -11.482 1.00 0.00 N ATOM 643 CA PHE A 45 -4.267 -4.545 -11.851 1.00 0.00 C ATOM 644 C PHE A 45 -3.121 -3.858 -12.583 1.00 0.00 C ATOM 645 O PHE A 45 -1.975 -3.891 -12.133 1.00 0.00 O ATOM 646 CB PHE A 45 -4.657 -3.736 -10.608 1.00 0.00 C ATOM 647 CG PHE A 45 -5.958 -4.163 -9.978 1.00 0.00 C ATOM 648 CD1 PHE A 45 -6.225 -5.501 -9.729 1.00 0.00 C ATOM 649 CD2 PHE A 45 -6.916 -3.220 -9.636 1.00 0.00 C ATOM 650 CE1 PHE A 45 -7.420 -5.890 -9.152 1.00 0.00 C ATOM 651 CE2 PHE A 45 -8.111 -3.603 -9.059 1.00 0.00 C ATOM 652 CZ PHE A 45 -8.364 -4.939 -8.817 1.00 0.00 C ATOM 0 H PHE A 45 -3.714 -6.034 -10.489 1.00 0.00 H new ATOM 0 HA PHE A 45 -5.125 -4.595 -12.522 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -3.862 -3.822 -9.868 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -4.726 -2.683 -10.880 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.490 -6.249 -9.989 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -6.725 -2.174 -9.823 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.615 -6.935 -8.964 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -8.848 -2.858 -8.797 1.00 0.00 H new ATOM 0 HZ PHE A 45 -9.298 -5.240 -8.367 1.00 0.00 H new ATOM 662 N SER A 46 -3.438 -3.233 -13.712 1.00 0.00 N ATOM 663 CA SER A 46 -2.439 -2.531 -14.510 1.00 0.00 C ATOM 664 C SER A 46 -1.781 -1.421 -13.695 1.00 0.00 C ATOM 665 O SER A 46 -2.356 -0.936 -12.720 1.00 0.00 O ATOM 666 CB SER A 46 -3.078 -1.945 -15.770 1.00 0.00 C ATOM 667 OG SER A 46 -3.637 -2.964 -16.581 1.00 0.00 O ATOM 0 H SER A 46 -4.382 -3.198 -14.096 1.00 0.00 H new ATOM 0 HA SER A 46 -1.673 -3.249 -14.803 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.854 -1.232 -15.490 1.00 0.00 H new ATOM 0 HB3 SER A 46 -2.329 -1.394 -16.338 1.00 0.00 H new ATOM 0 HG SER A 46 -4.040 -2.563 -17.379 1.00 0.00 H new ATOM 673 N ASP A 47 -0.575 -1.027 -14.098 1.00 0.00 N ATOM 674 CA ASP A 47 0.160 0.027 -13.403 1.00 0.00 C ATOM 675 C ASP A 47 -0.715 1.262 -13.209 1.00 0.00 C ATOM 676 O ASP A 47 -0.548 2.011 -12.246 1.00 0.00 O ATOM 677 CB ASP A 47 1.421 0.404 -14.183 1.00 0.00 C ATOM 678 CG ASP A 47 2.369 -0.766 -14.365 1.00 0.00 C ATOM 679 OD1 ASP A 47 2.053 -1.872 -13.878 1.00 0.00 O ATOM 680 OD2 ASP A 47 3.430 -0.576 -14.996 1.00 0.00 O ATOM 0 H ASP A 47 -0.086 -1.422 -14.902 1.00 0.00 H new ATOM 0 HA ASP A 47 0.448 -0.354 -12.423 1.00 0.00 H new ATOM 0 HB2 ASP A 47 1.136 0.791 -15.161 1.00 0.00 H new ATOM 0 HB3 ASP A 47 1.939 1.208 -13.661 1.00 0.00 H new ATOM 685 N GLU A 48 -1.647 1.470 -14.132 1.00 0.00 N ATOM 686 CA GLU A 48 -2.549 2.609 -14.065 1.00 0.00 C ATOM 687 C GLU A 48 -3.504 2.489 -12.879 1.00 0.00 C ATOM 688 O GLU A 48 -3.792 3.478 -12.202 1.00 0.00 O ATOM 689 CB GLU A 48 -3.339 2.725 -15.370 1.00 0.00 C ATOM 690 CG GLU A 48 -4.135 1.478 -15.719 1.00 0.00 C ATOM 691 CD GLU A 48 -4.904 1.621 -17.017 1.00 0.00 C ATOM 692 OE1 GLU A 48 -5.757 2.530 -17.105 1.00 0.00 O ATOM 693 OE2 GLU A 48 -4.654 0.827 -17.948 1.00 0.00 O ATOM 0 H GLU A 48 -1.796 0.862 -14.937 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.951 3.510 -13.924 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.022 3.572 -15.296 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.648 2.943 -16.184 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -3.457 0.628 -15.795 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.832 1.258 -14.910 1.00 0.00 H new ATOM 700 N ASP A 49 -4.001 1.278 -12.639 1.00 0.00 N ATOM 701 CA ASP A 49 -4.934 1.028 -11.546 1.00 0.00 C ATOM 702 C ASP A 49 -4.229 0.968 -10.188 1.00 0.00 C ATOM 703 O ASP A 49 -4.653 0.230 -9.297 1.00 0.00 O ATOM 704 CB ASP A 49 -5.686 -0.278 -11.798 1.00 0.00 C ATOM 705 CG ASP A 49 -6.524 -0.232 -13.063 1.00 0.00 C ATOM 706 OD1 ASP A 49 -6.519 0.816 -13.742 1.00 0.00 O ATOM 707 OD2 ASP A 49 -7.185 -1.246 -13.372 1.00 0.00 O ATOM 0 H ASP A 49 -3.771 0.451 -13.191 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.635 1.862 -11.514 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.971 -1.097 -11.870 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.331 -0.492 -10.946 1.00 0.00 H new ATOM 712 N ASN A 50 -3.167 1.752 -10.024 1.00 0.00 N ATOM 713 CA ASN A 50 -2.432 1.786 -8.764 1.00 0.00 C ATOM 714 C ASN A 50 -3.003 2.851 -7.834 1.00 0.00 C ATOM 715 O ASN A 50 -3.380 3.936 -8.277 1.00 0.00 O ATOM 716 CB ASN A 50 -0.946 2.051 -9.013 1.00 0.00 C ATOM 717 CG ASN A 50 -0.221 0.828 -9.542 1.00 0.00 C ATOM 718 OD1 ASN A 50 -0.661 0.196 -10.501 1.00 0.00 O ATOM 719 ND2 ASN A 50 0.902 0.492 -8.919 1.00 0.00 N ATOM 0 H ASN A 50 -2.797 2.371 -10.746 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.539 0.812 -8.286 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.840 2.869 -9.725 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.477 2.375 -8.084 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.436 -0.319 -9.232 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.231 1.045 -8.127 1.00 0.00 H new ATOM 726 N THR A 51 -3.063 2.536 -6.545 1.00 0.00 N ATOM 727 CA THR A 51 -3.587 3.470 -5.558 1.00 0.00 C ATOM 728 C THR A 51 -2.836 3.353 -4.238 1.00 0.00 C ATOM 729 O THR A 51 -2.604 2.254 -3.734 1.00 0.00 O ATOM 730 CB THR A 51 -5.091 3.246 -5.305 1.00 0.00 C ATOM 731 OG1 THR A 51 -5.567 4.179 -4.328 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.359 1.827 -4.828 1.00 0.00 C ATOM 0 H THR A 51 -2.756 1.643 -6.161 1.00 0.00 H new ATOM 0 HA THR A 51 -3.445 4.470 -5.967 1.00 0.00 H new ATOM 0 HB THR A 51 -5.619 3.400 -6.246 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.524 4.032 -4.174 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.428 1.696 -4.657 1.00 0.00 H new ATOM 0 HG22 THR A 51 -5.023 1.119 -5.586 1.00 0.00 H new ATOM 0 HG23 THR A 51 -4.818 1.647 -3.899 1.00 0.00 H new ATOM 740 N TRP A 52 -2.450 4.499 -3.691 1.00 0.00 N ATOM 741 CA TRP A 52 -1.717 4.546 -2.438 1.00 0.00 C ATOM 742 C TRP A 52 -2.632 4.214 -1.265 1.00 0.00 C ATOM 743 O TRP A 52 -3.523 4.992 -0.923 1.00 0.00 O ATOM 744 CB TRP A 52 -1.114 5.934 -2.253 1.00 0.00 C ATOM 745 CG TRP A 52 -0.251 6.363 -3.401 1.00 0.00 C ATOM 746 CD1 TRP A 52 -0.609 6.460 -4.717 1.00 0.00 C ATOM 747 CD2 TRP A 52 1.121 6.743 -3.332 1.00 0.00 C ATOM 748 NE1 TRP A 52 0.464 6.879 -5.467 1.00 0.00 N ATOM 749 CE2 TRP A 52 1.535 7.066 -4.637 1.00 0.00 C ATOM 750 CE3 TRP A 52 2.038 6.846 -2.289 1.00 0.00 C ATOM 751 CZ2 TRP A 52 2.830 7.484 -4.923 1.00 0.00 C ATOM 752 CZ3 TRP A 52 3.320 7.257 -2.573 1.00 0.00 C ATOM 753 CH2 TRP A 52 3.707 7.577 -3.880 1.00 0.00 C ATOM 0 H TRP A 52 -2.636 5.414 -4.102 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.919 3.804 -2.470 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.919 6.658 -2.122 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.522 5.946 -1.338 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.591 6.240 -5.110 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.462 7.026 -6.476 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.748 6.608 -1.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 3.131 7.726 -5.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.041 7.334 -1.773 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.719 7.904 -4.067 1.00 0.00 H new ATOM 764 N GLU A 53 -2.405 3.061 -0.648 1.00 0.00 N ATOM 765 CA GLU A 53 -3.209 2.635 0.490 1.00 0.00 C ATOM 766 C GLU A 53 -2.541 3.033 1.803 1.00 0.00 C ATOM 767 O GLU A 53 -1.332 2.866 1.964 1.00 0.00 O ATOM 768 CB GLU A 53 -3.428 1.122 0.459 1.00 0.00 C ATOM 769 CG GLU A 53 -4.276 0.613 1.613 1.00 0.00 C ATOM 770 CD GLU A 53 -4.419 -0.894 1.626 1.00 0.00 C ATOM 771 OE1 GLU A 53 -3.849 -1.553 0.735 1.00 0.00 O ATOM 772 OE2 GLU A 53 -5.099 -1.415 2.532 1.00 0.00 O ATOM 0 H GLU A 53 -1.672 2.405 -0.916 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.176 3.133 0.422 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.907 0.850 -0.482 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.460 0.621 0.480 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.831 0.938 2.554 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.266 1.065 1.556 1.00 0.00 H new ATOM 779 N PRO A 54 -3.317 3.561 2.770 1.00 0.00 N ATOM 780 CA PRO A 54 -2.780 3.971 4.070 1.00 0.00 C ATOM 781 C PRO A 54 -2.026 2.836 4.755 1.00 0.00 C ATOM 782 O PRO A 54 -2.499 1.699 4.796 1.00 0.00 O ATOM 783 CB PRO A 54 -4.023 4.362 4.882 1.00 0.00 C ATOM 784 CG PRO A 54 -5.187 3.824 4.119 1.00 0.00 C ATOM 785 CD PRO A 54 -4.765 3.795 2.679 1.00 0.00 C ATOM 0 HA PRO A 54 -2.060 4.784 3.974 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.984 3.940 5.886 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.094 5.444 4.994 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -5.453 2.826 4.467 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -6.066 4.454 4.255 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -5.269 3.003 2.125 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -4.992 4.733 2.172 1.00 0.00 H new ATOM 793 N GLU A 55 -0.846 3.151 5.281 1.00 0.00 N ATOM 794 CA GLU A 55 -0.012 2.161 5.956 1.00 0.00 C ATOM 795 C GLU A 55 -0.772 1.472 7.086 1.00 0.00 C ATOM 796 O GLU A 55 -0.544 0.295 7.369 1.00 0.00 O ATOM 797 CB GLU A 55 1.257 2.821 6.502 1.00 0.00 C ATOM 798 CG GLU A 55 2.186 1.860 7.227 1.00 0.00 C ATOM 799 CD GLU A 55 3.424 2.546 7.772 1.00 0.00 C ATOM 800 OE1 GLU A 55 3.275 3.470 8.599 1.00 0.00 O ATOM 801 OE2 GLU A 55 4.542 2.159 7.371 1.00 0.00 O ATOM 0 H GLU A 55 -0.444 4.088 5.253 1.00 0.00 H new ATOM 0 HA GLU A 55 0.265 1.402 5.224 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.799 3.282 5.677 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.974 3.622 7.185 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.646 1.388 8.047 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.486 1.066 6.544 1.00 0.00 H new ATOM 808 N GLU A 56 -1.669 2.213 7.733 1.00 0.00 N ATOM 809 CA GLU A 56 -2.458 1.672 8.837 1.00 0.00 C ATOM 810 C GLU A 56 -3.113 0.352 8.446 1.00 0.00 C ATOM 811 O GLU A 56 -3.014 -0.639 9.170 1.00 0.00 O ATOM 812 CB GLU A 56 -3.531 2.677 9.263 1.00 0.00 C ATOM 813 CG GLU A 56 -2.971 4.028 9.676 1.00 0.00 C ATOM 814 CD GLU A 56 -1.988 3.928 10.825 1.00 0.00 C ATOM 815 OE1 GLU A 56 -2.383 3.439 11.904 1.00 0.00 O ATOM 816 OE2 GLU A 56 -0.822 4.341 10.646 1.00 0.00 O ATOM 0 H GLU A 56 -1.867 3.189 7.512 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.784 1.488 9.674 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -4.230 2.820 8.439 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.099 2.259 10.094 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.478 4.489 8.820 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.792 4.685 9.962 1.00 0.00 H new ATOM 823 N ASN A 57 -3.776 0.345 7.295 1.00 0.00 N ATOM 824 CA ASN A 57 -4.442 -0.857 6.806 1.00 0.00 C ATOM 825 C ASN A 57 -3.428 -1.875 6.296 1.00 0.00 C ATOM 826 O ASN A 57 -3.636 -3.082 6.419 1.00 0.00 O ATOM 827 CB ASN A 57 -5.440 -0.511 5.701 1.00 0.00 C ATOM 828 CG ASN A 57 -6.580 0.356 6.204 1.00 0.00 C ATOM 829 OD1 ASN A 57 -6.755 1.520 5.592 1.00 0.00 O flip ATOM 830 ND2 ASN A 57 -7.298 -0.021 7.131 1.00 0.00 N flip ATOM 0 H ASN A 57 -3.867 1.157 6.684 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.984 -1.300 7.641 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.921 0.007 4.895 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.845 -1.431 5.279 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.128 -0.924 7.573 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.063 0.570 7.456 1.00 0.00 H new ATOM 837 N LEU A 58 -2.333 -1.384 5.718 1.00 0.00 N ATOM 838 CA LEU A 58 -1.294 -2.260 5.185 1.00 0.00 C ATOM 839 C LEU A 58 -0.821 -3.251 6.241 1.00 0.00 C ATOM 840 O LEU A 58 -0.569 -2.878 7.388 1.00 0.00 O ATOM 841 CB LEU A 58 -0.095 -1.449 4.683 1.00 0.00 C ATOM 842 CG LEU A 58 -0.409 -0.355 3.660 1.00 0.00 C ATOM 843 CD1 LEU A 58 0.873 0.185 3.055 1.00 0.00 C ATOM 844 CD2 LEU A 58 -1.322 -0.875 2.565 1.00 0.00 C ATOM 0 H LEU A 58 -2.144 -0.388 5.608 1.00 0.00 H new ATOM 0 HA LEU A 58 -1.730 -2.808 4.350 1.00 0.00 H new ATOM 0 HB2 LEU A 58 0.392 -0.987 5.542 1.00 0.00 H new ATOM 0 HB3 LEU A 58 0.625 -2.137 4.240 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.925 0.452 4.180 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.634 0.962 2.329 1.00 0.00 H new ATOM 0 HD12 LEU A 58 1.499 0.604 3.843 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.409 -0.623 2.558 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.528 -0.076 1.853 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.837 -1.704 2.050 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.258 -1.219 3.005 1.00 0.00 H new ATOM 856 N ASP A 59 -0.696 -4.512 5.845 1.00 0.00 N ATOM 857 CA ASP A 59 -0.245 -5.557 6.755 1.00 0.00 C ATOM 858 C ASP A 59 1.009 -6.230 6.206 1.00 0.00 C ATOM 859 O ASP A 59 1.175 -7.445 6.307 1.00 0.00 O ATOM 860 CB ASP A 59 -1.353 -6.592 6.963 1.00 0.00 C ATOM 861 CG ASP A 59 -1.031 -7.583 8.066 1.00 0.00 C ATOM 862 OD1 ASP A 59 0.039 -7.448 8.697 1.00 0.00 O ATOM 863 OD2 ASP A 59 -1.851 -8.494 8.302 1.00 0.00 O ATOM 0 H ASP A 59 -0.901 -4.835 4.900 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.005 -5.103 7.717 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.284 -6.078 7.203 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.518 -7.133 6.031 1.00 0.00 H new ATOM 868 N CYS A 60 1.893 -5.426 5.622 1.00 0.00 N ATOM 869 CA CYS A 60 3.133 -5.940 5.052 1.00 0.00 C ATOM 870 C CYS A 60 4.339 -5.120 5.512 1.00 0.00 C ATOM 871 O CYS A 60 5.054 -4.543 4.693 1.00 0.00 O ATOM 872 CB CYS A 60 3.051 -5.939 3.524 1.00 0.00 C ATOM 873 SG CYS A 60 2.706 -4.318 2.804 1.00 0.00 S ATOM 0 H CYS A 60 1.773 -4.417 5.531 1.00 0.00 H new ATOM 0 HA CYS A 60 3.266 -6.963 5.405 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.993 -6.311 3.120 1.00 0.00 H new ATOM 0 HB3 CYS A 60 2.273 -6.636 3.212 1.00 0.00 H new ATOM 0 HG CYS A 60 2.658 -4.420 1.509 1.00 0.00 H new ATOM 879 N PRO A 61 4.583 -5.061 6.835 1.00 0.00 N ATOM 880 CA PRO A 61 5.712 -4.310 7.395 1.00 0.00 C ATOM 881 C PRO A 61 7.041 -4.729 6.776 1.00 0.00 C ATOM 882 O PRO A 61 7.931 -3.902 6.575 1.00 0.00 O ATOM 883 CB PRO A 61 5.681 -4.666 8.885 1.00 0.00 C ATOM 884 CG PRO A 61 4.273 -5.075 9.150 1.00 0.00 C ATOM 885 CD PRO A 61 3.786 -5.723 7.886 1.00 0.00 C ATOM 0 HA PRO A 61 5.626 -3.241 7.201 1.00 0.00 H new ATOM 0 HB2 PRO A 61 6.377 -5.473 9.113 1.00 0.00 H new ATOM 0 HB3 PRO A 61 5.968 -3.814 9.501 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.219 -5.768 9.990 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.658 -4.213 9.409 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.951 -6.800 7.897 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.717 -5.566 7.739 1.00 0.00 H new ATOM 893 N ASP A 62 7.168 -6.019 6.477 1.00 0.00 N ATOM 894 CA ASP A 62 8.387 -6.552 5.880 1.00 0.00 C ATOM 895 C ASP A 62 8.688 -5.857 4.556 1.00 0.00 C ATOM 896 O ASP A 62 9.800 -5.377 4.337 1.00 0.00 O ATOM 897 CB ASP A 62 8.255 -8.063 5.664 1.00 0.00 C ATOM 898 CG ASP A 62 9.522 -8.692 5.113 1.00 0.00 C ATOM 899 OD1 ASP A 62 10.521 -7.963 4.930 1.00 0.00 O ATOM 900 OD2 ASP A 62 9.516 -9.917 4.867 1.00 0.00 O ATOM 0 H ASP A 62 6.440 -6.715 6.639 1.00 0.00 H new ATOM 0 HA ASP A 62 9.214 -6.364 6.564 1.00 0.00 H new ATOM 0 HB2 ASP A 62 8.000 -8.540 6.611 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.431 -8.257 4.978 1.00 0.00 H new ATOM 905 N LEU A 63 7.691 -5.801 3.677 1.00 0.00 N ATOM 906 CA LEU A 63 7.854 -5.155 2.378 1.00 0.00 C ATOM 907 C LEU A 63 8.125 -3.667 2.550 1.00 0.00 C ATOM 908 O LEU A 63 8.998 -3.104 1.888 1.00 0.00 O ATOM 909 CB LEU A 63 6.615 -5.362 1.503 1.00 0.00 C ATOM 910 CG LEU A 63 6.370 -6.800 1.040 1.00 0.00 C ATOM 911 CD1 LEU A 63 5.908 -7.674 2.196 1.00 0.00 C ATOM 912 CD2 LEU A 63 5.355 -6.824 -0.091 1.00 0.00 C ATOM 0 H LEU A 63 6.764 -6.194 3.840 1.00 0.00 H new ATOM 0 HA LEU A 63 8.709 -5.615 1.882 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.740 -5.023 2.057 1.00 0.00 H new ATOM 0 HB3 LEU A 63 6.702 -4.725 0.623 1.00 0.00 H new ATOM 0 HG LEU A 63 7.312 -7.205 0.670 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.741 -8.690 1.840 1.00 0.00 H new ATOM 0 HD12 LEU A 63 6.672 -7.683 2.973 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.979 -7.276 2.605 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.190 -7.853 -0.410 1.00 0.00 H new ATOM 0 HD22 LEU A 63 4.414 -6.397 0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 63 5.732 -6.239 -0.930 1.00 0.00 H new ATOM 924 N ILE A 64 7.374 -3.036 3.449 1.00 0.00 N ATOM 925 CA ILE A 64 7.537 -1.614 3.718 1.00 0.00 C ATOM 926 C ILE A 64 8.982 -1.306 4.093 1.00 0.00 C ATOM 927 O ILE A 64 9.557 -0.318 3.637 1.00 0.00 O ATOM 928 CB ILE A 64 6.601 -1.147 4.850 1.00 0.00 C ATOM 929 CG1 ILE A 64 5.141 -1.413 4.471 1.00 0.00 C ATOM 930 CG2 ILE A 64 6.819 0.330 5.147 1.00 0.00 C ATOM 931 CD1 ILE A 64 4.153 -1.074 5.565 1.00 0.00 C ATOM 0 H ILE A 64 6.647 -3.489 4.003 1.00 0.00 H new ATOM 0 HA ILE A 64 7.275 -1.075 2.808 1.00 0.00 H new ATOM 0 HB ILE A 64 6.833 -1.713 5.752 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.896 -0.834 3.581 1.00 0.00 H new ATOM 0 HG13 ILE A 64 5.030 -2.465 4.208 1.00 0.00 H new ATOM 0 HG21 ILE A 64 6.150 0.643 5.949 1.00 0.00 H new ATOM 0 HG22 ILE A 64 7.853 0.491 5.454 1.00 0.00 H new ATOM 0 HG23 ILE A 64 6.611 0.916 4.252 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.141 -1.289 5.221 1.00 0.00 H new ATOM 0 HD12 ILE A 64 4.371 -1.672 6.450 1.00 0.00 H new ATOM 0 HD13 ILE A 64 4.234 -0.016 5.813 1.00 0.00 H new ATOM 943 N ALA A 65 9.564 -2.172 4.915 1.00 0.00 N ATOM 944 CA ALA A 65 10.947 -2.010 5.344 1.00 0.00 C ATOM 945 C ALA A 65 11.894 -2.126 4.156 1.00 0.00 C ATOM 946 O ALA A 65 12.851 -1.361 4.036 1.00 0.00 O ATOM 947 CB ALA A 65 11.294 -3.045 6.404 1.00 0.00 C ATOM 0 H ALA A 65 9.098 -2.995 5.298 1.00 0.00 H new ATOM 0 HA ALA A 65 11.061 -1.016 5.777 1.00 0.00 H new ATOM 0 HB1 ALA A 65 12.330 -2.913 6.716 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.637 -2.919 7.265 1.00 0.00 H new ATOM 0 HB3 ALA A 65 11.164 -4.046 5.992 1.00 0.00 H new ATOM 953 N GLU A 66 11.617 -3.091 3.282 1.00 0.00 N ATOM 954 CA GLU A 66 12.437 -3.317 2.096 1.00 0.00 C ATOM 955 C GLU A 66 12.518 -2.058 1.239 1.00 0.00 C ATOM 956 O GLU A 66 13.589 -1.694 0.754 1.00 0.00 O ATOM 957 CB GLU A 66 11.869 -4.475 1.270 1.00 0.00 C ATOM 958 CG GLU A 66 11.879 -5.807 2.003 1.00 0.00 C ATOM 959 CD GLU A 66 11.328 -6.940 1.159 1.00 0.00 C ATOM 960 OE1 GLU A 66 10.152 -6.856 0.747 1.00 0.00 O ATOM 961 OE2 GLU A 66 12.072 -7.913 0.911 1.00 0.00 O ATOM 0 H GLU A 66 10.828 -3.731 3.374 1.00 0.00 H new ATOM 0 HA GLU A 66 13.444 -3.574 2.426 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.845 -4.236 0.981 1.00 0.00 H new ATOM 0 HB3 GLU A 66 12.446 -4.571 0.350 1.00 0.00 H new ATOM 0 HG2 GLU A 66 12.900 -6.045 2.303 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.291 -5.720 2.916 1.00 0.00 H new ATOM 968 N PHE A 67 11.380 -1.392 1.061 1.00 0.00 N ATOM 969 CA PHE A 67 11.327 -0.172 0.269 1.00 0.00 C ATOM 970 C PHE A 67 12.128 0.946 0.930 1.00 0.00 C ATOM 971 O PHE A 67 12.869 1.670 0.264 1.00 0.00 O ATOM 972 CB PHE A 67 9.871 0.266 0.064 1.00 0.00 C ATOM 973 CG PHE A 67 9.727 1.702 -0.355 1.00 0.00 C ATOM 974 CD1 PHE A 67 10.227 2.140 -1.570 1.00 0.00 C ATOM 975 CD2 PHE A 67 9.093 2.611 0.474 1.00 0.00 C ATOM 976 CE1 PHE A 67 10.095 3.462 -1.950 1.00 0.00 C ATOM 977 CE2 PHE A 67 8.960 3.933 0.102 1.00 0.00 C ATOM 978 CZ PHE A 67 9.462 4.361 -1.112 1.00 0.00 C ATOM 0 H PHE A 67 10.484 -1.679 1.455 1.00 0.00 H new ATOM 0 HA PHE A 67 11.774 -0.379 -0.703 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.412 -0.372 -0.691 1.00 0.00 H new ATOM 0 HB3 PHE A 67 9.320 0.110 0.991 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.725 1.442 -2.227 1.00 0.00 H new ATOM 0 HD2 PHE A 67 8.698 2.282 1.424 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.486 3.793 -2.901 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.464 4.632 0.759 1.00 0.00 H new ATOM 0 HZ PHE A 67 9.360 5.395 -1.406 1.00 0.00 H new ATOM 988 N LEU A 68 11.963 1.089 2.238 1.00 0.00 N ATOM 989 CA LEU A 68 12.656 2.124 2.991 1.00 0.00 C ATOM 990 C LEU A 68 14.168 1.930 2.980 1.00 0.00 C ATOM 991 O LEU A 68 14.916 2.885 3.180 1.00 0.00 O ATOM 992 CB LEU A 68 12.129 2.161 4.420 1.00 0.00 C ATOM 993 CG LEU A 68 10.631 2.436 4.522 1.00 0.00 C ATOM 994 CD1 LEU A 68 10.191 2.478 5.972 1.00 0.00 C ATOM 995 CD2 LEU A 68 10.287 3.736 3.809 1.00 0.00 C ATOM 0 H LEU A 68 11.352 0.498 2.801 1.00 0.00 H new ATOM 0 HA LEU A 68 12.457 3.079 2.506 1.00 0.00 H new ATOM 0 HB2 LEU A 68 12.347 1.208 4.901 1.00 0.00 H new ATOM 0 HB3 LEU A 68 12.668 2.929 4.975 1.00 0.00 H new ATOM 0 HG LEU A 68 10.092 1.624 4.034 1.00 0.00 H new ATOM 0 HD11 LEU A 68 9.120 2.675 6.022 1.00 0.00 H new ATOM 0 HD12 LEU A 68 10.406 1.520 6.445 1.00 0.00 H new ATOM 0 HD13 LEU A 68 10.730 3.269 6.493 1.00 0.00 H new ATOM 0 HD21 LEU A 68 9.216 3.922 3.888 1.00 0.00 H new ATOM 0 HD22 LEU A 68 10.833 4.559 4.270 1.00 0.00 H new ATOM 0 HD23 LEU A 68 10.565 3.659 2.758 1.00 0.00 H new ATOM 1007 N GLN A 69 14.614 0.698 2.748 1.00 0.00 N ATOM 1008 CA GLN A 69 16.044 0.405 2.713 1.00 0.00 C ATOM 1009 C GLN A 69 16.766 1.371 1.780 1.00 0.00 C ATOM 1010 O GLN A 69 17.813 1.921 2.127 1.00 0.00 O ATOM 1011 CB GLN A 69 16.288 -1.036 2.260 1.00 0.00 C ATOM 1012 CG GLN A 69 15.711 -2.079 3.204 1.00 0.00 C ATOM 1013 CD GLN A 69 15.989 -3.497 2.746 1.00 0.00 C ATOM 1014 OE1 GLN A 69 15.563 -3.908 1.667 1.00 0.00 O ATOM 1015 NE2 GLN A 69 16.709 -4.254 3.566 1.00 0.00 N ATOM 0 H GLN A 69 14.011 -0.108 2.583 1.00 0.00 H new ATOM 0 HA GLN A 69 16.439 0.528 3.721 1.00 0.00 H new ATOM 0 HB2 GLN A 69 15.854 -1.175 1.270 1.00 0.00 H new ATOM 0 HB3 GLN A 69 17.361 -1.200 2.163 1.00 0.00 H new ATOM 0 HG2 GLN A 69 16.130 -1.934 4.200 1.00 0.00 H new ATOM 0 HG3 GLN A 69 14.634 -1.932 3.287 1.00 0.00 H new ATOM 0 HE21 GLN A 69 17.042 -3.873 4.451 1.00 0.00 H new ATOM 0 HE22 GLN A 69 16.929 -5.217 3.310 1.00 0.00 H new ATOM 1024 N SER A 70 16.196 1.580 0.598 1.00 0.00 N ATOM 1025 CA SER A 70 16.778 2.490 -0.383 1.00 0.00 C ATOM 1026 C SER A 70 16.320 3.925 -0.131 1.00 0.00 C ATOM 1027 O SER A 70 16.119 4.697 -1.070 1.00 0.00 O ATOM 1028 CB SER A 70 16.394 2.058 -1.800 1.00 0.00 C ATOM 1029 OG SER A 70 16.867 0.752 -2.080 1.00 0.00 O ATOM 0 H SER A 70 15.331 1.132 0.296 1.00 0.00 H new ATOM 0 HA SER A 70 17.863 2.452 -0.282 1.00 0.00 H new ATOM 0 HB2 SER A 70 15.310 2.087 -1.912 1.00 0.00 H new ATOM 0 HB3 SER A 70 16.808 2.761 -2.523 1.00 0.00 H new ATOM 0 HG SER A 70 16.608 0.498 -2.990 1.00 0.00 H new ATOM 1035 N GLN A 71 16.153 4.273 1.142 1.00 0.00 N ATOM 1036 CA GLN A 71 15.715 5.611 1.527 1.00 0.00 C ATOM 1037 C GLN A 71 16.352 6.029 2.847 1.00 0.00 C ATOM 1038 O GLN A 71 16.606 7.211 3.078 1.00 0.00 O ATOM 1039 CB GLN A 71 14.190 5.658 1.650 1.00 0.00 C ATOM 1040 CG GLN A 71 13.463 5.409 0.337 1.00 0.00 C ATOM 1041 CD GLN A 71 13.618 6.545 -0.660 1.00 0.00 C ATOM 1042 OE1 GLN A 71 14.268 7.629 -0.246 1.00 0.00 O flip ATOM 1043 NE2 GLN A 71 13.146 6.453 -1.793 1.00 0.00 N flip ATOM 0 H GLN A 71 16.315 3.643 1.928 1.00 0.00 H new ATOM 0 HA GLN A 71 16.032 6.307 0.750 1.00 0.00 H new ATOM 0 HB2 GLN A 71 13.870 4.914 2.379 1.00 0.00 H new ATOM 0 HB3 GLN A 71 13.895 6.633 2.039 1.00 0.00 H new ATOM 0 HG2 GLN A 71 13.839 4.489 -0.110 1.00 0.00 H new ATOM 0 HG3 GLN A 71 12.403 5.255 0.540 1.00 0.00 H new ATOM 0 HE21 GLN A 71 12.654 5.605 -2.073 1.00 0.00 H new ATOM 0 HE22 GLN A 71 13.247 7.225 -2.452 1.00 0.00 H new ATOM 1270 N GLN B 5 1.427 -11.291 4.907 1.00 0.00 N ATOM 1271 CA GLN B 5 1.711 -9.886 4.623 1.00 0.00 C ATOM 1272 C GLN B 5 0.487 -9.202 4.014 1.00 0.00 C ATOM 1273 O GLN B 5 -0.385 -8.717 4.734 1.00 0.00 O ATOM 1274 CB GLN B 5 2.915 -9.762 3.682 1.00 0.00 C ATOM 1275 CG GLN B 5 4.166 -10.469 4.186 1.00 0.00 C ATOM 1276 CD GLN B 5 4.721 -9.881 5.475 1.00 0.00 C ATOM 1277 OE1 GLN B 5 4.139 -8.778 5.939 1.00 0.00 O flip ATOM 1278 NE2 GLN B 5 5.675 -10.410 6.044 1.00 0.00 N flip ATOM 0 HA GLN B 5 1.952 -9.388 5.562 1.00 0.00 H new ATOM 0 HB2 GLN B 5 2.646 -10.170 2.708 1.00 0.00 H new ATOM 0 HB3 GLN B 5 3.141 -8.706 3.534 1.00 0.00 H new ATOM 0 HG2 GLN B 5 3.938 -11.523 4.346 1.00 0.00 H new ATOM 0 HG3 GLN B 5 4.935 -10.423 3.415 1.00 0.00 H new ATOM 0 HE21 GLN B 5 6.095 -11.255 5.657 1.00 0.00 H new ATOM 0 HE22 GLN B 5 6.046 -10.003 6.902 1.00 0.00 H new ATOM 1287 N THR B 6 0.432 -9.177 2.684 1.00 0.00 N ATOM 1288 CA THR B 6 -0.680 -8.568 1.956 1.00 0.00 C ATOM 1289 C THR B 6 -0.938 -7.125 2.394 1.00 0.00 C ATOM 1290 O THR B 6 -0.041 -6.436 2.879 1.00 0.00 O ATOM 1291 CB THR B 6 -1.983 -9.381 2.128 1.00 0.00 C ATOM 1292 OG1 THR B 6 -2.402 -9.370 3.497 1.00 0.00 O ATOM 1293 CG2 THR B 6 -1.795 -10.817 1.668 1.00 0.00 C ATOM 0 H THR B 6 1.153 -9.576 2.083 1.00 0.00 H new ATOM 0 HA THR B 6 -0.386 -8.569 0.906 1.00 0.00 H new ATOM 0 HB THR B 6 -2.750 -8.913 1.511 1.00 0.00 H new ATOM 0 HG1 THR B 6 -1.789 -8.815 4.022 1.00 0.00 H new ATOM 0 HG21 THR B 6 -2.727 -11.366 1.800 1.00 0.00 H new ATOM 0 HG22 THR B 6 -1.513 -10.828 0.615 1.00 0.00 H new ATOM 0 HG23 THR B 6 -1.009 -11.288 2.258 1.00 0.00 H new ATOM 1301 N ALA B 7 -2.182 -6.689 2.211 1.00 0.00 N ATOM 1302 CA ALA B 7 -2.616 -5.343 2.569 1.00 0.00 C ATOM 1303 C ALA B 7 -4.132 -5.247 2.397 1.00 0.00 C ATOM 1304 O ALA B 7 -4.873 -5.996 3.031 1.00 0.00 O ATOM 1305 CB ALA B 7 -1.886 -4.294 1.727 1.00 0.00 C ATOM 0 H ALA B 7 -2.921 -7.264 1.807 1.00 0.00 H new ATOM 0 HA ALA B 7 -2.367 -5.143 3.611 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -2.226 -3.298 2.012 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -0.812 -4.373 1.898 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -2.099 -4.462 0.671 1.00 0.00 H new ATOM 1311 N ARG B 8 -4.597 -4.347 1.528 1.00 0.00 N ATOM 1312 CA ARG B 8 -6.031 -4.197 1.275 1.00 0.00 C ATOM 1313 C ARG B 8 -6.273 -3.121 0.213 1.00 0.00 C ATOM 1314 O ARG B 8 -5.540 -3.054 -0.772 1.00 0.00 O ATOM 1315 CB ARG B 8 -6.770 -3.862 2.575 1.00 0.00 C ATOM 1316 CG ARG B 8 -8.243 -4.242 2.560 1.00 0.00 C ATOM 1317 CD ARG B 8 -8.913 -3.892 3.880 1.00 0.00 C ATOM 1318 NE ARG B 8 -10.283 -4.392 3.957 1.00 0.00 N ATOM 1319 CZ ARG B 8 -10.600 -5.684 3.980 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -9.647 -6.606 3.935 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -11.870 -6.054 4.053 1.00 0.00 N ATOM 0 H ARG B 8 -4.005 -3.714 0.990 1.00 0.00 H new ATOM 0 HA ARG B 8 -6.422 -5.142 0.897 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.281 -4.375 3.403 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -6.682 -2.793 2.766 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -8.747 -3.724 1.744 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.344 -5.310 2.370 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.330 -4.308 4.702 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -8.916 -2.809 4.007 1.00 0.00 H new ATOM 0 HE ARG B 8 -11.041 -3.711 3.995 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -8.668 -6.325 3.883 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.894 -7.596 3.953 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -12.605 -5.348 4.092 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -12.112 -7.045 4.071 1.00 0.00 H new