USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 308 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 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl -122:sc= -0.401 (180deg=-3.05!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 165:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 149:sc= -2.71 (180deg=-4.87!) USER MOD Single : A 27 ASN :FLIP amide:sc= -0.367 F(o=-1.8,f=-0.37) USER MOD Single : A 28 MET CE :methyl -128:sc= -0.0752 (180deg=-0.884) USER MOD Single : A 31 ASN : amide:sc= -2.31 K(o=-2.3,f=-5.7!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 153:sc= -0.149 (180deg=-0.608) USER MOD Single : A 39 SER OG : rot 93:sc= 0.621 USER MOD Single : A 46 GLN :FLIP amide:sc= -1.59 F(o=-3.7!,f=-1.6) USER MOD Single : A 50 LYS NZ :NH3+ -120:sc= -5.21! (180deg=-11.5!) USER MOD ----------------------------------------------------------------- ATOM 193 N HIS A 16 -6.718 -12.649 6.369 1.00 0.00 N ATOM 194 CA HIS A 16 -5.818 -13.001 5.276 1.00 0.00 C ATOM 195 C HIS A 16 -4.929 -11.819 4.902 1.00 0.00 C ATOM 196 O HIS A 16 -3.749 -11.989 4.598 1.00 0.00 O ATOM 197 CB HIS A 16 -6.618 -13.458 4.056 1.00 0.00 C ATOM 198 CG HIS A 16 -6.897 -14.930 4.039 1.00 0.00 C ATOM 199 ND1 HIS A 16 -7.973 -15.499 4.686 1.00 0.00 N ATOM 200 CD2 HIS A 16 -6.232 -15.950 3.448 1.00 0.00 C ATOM 201 CE1 HIS A 16 -7.958 -16.806 4.495 1.00 0.00 C ATOM 202 NE2 HIS A 16 -6.912 -17.105 3.746 1.00 0.00 N ATOM 0 HA HIS A 16 -5.182 -13.820 5.612 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.564 -12.917 4.029 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.071 -13.190 3.152 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.334 -15.870 2.853 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -8.678 -17.510 4.885 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.652 -18.042 3.439 1.00 0.00 H new ATOM 211 N MET A 17 -5.505 -10.621 4.927 1.00 0.00 N ATOM 212 CA MET A 17 -4.764 -9.410 4.591 1.00 0.00 C ATOM 213 C MET A 17 -3.924 -8.941 5.775 1.00 0.00 C ATOM 214 O MET A 17 -2.698 -8.878 5.692 1.00 0.00 O ATOM 215 CB MET A 17 -5.725 -8.301 4.161 1.00 0.00 C ATOM 216 CG MET A 17 -6.062 -8.329 2.679 1.00 0.00 C ATOM 217 SD MET A 17 -6.442 -9.989 2.085 1.00 0.00 S ATOM 218 CE MET A 17 -5.050 -10.285 0.997 1.00 0.00 C ATOM 0 H MET A 17 -6.481 -10.463 5.176 1.00 0.00 H new ATOM 0 HA MET A 17 -4.095 -9.641 3.762 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.647 -8.387 4.736 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.285 -7.335 4.407 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.915 -7.676 2.492 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.222 -7.927 2.112 1.00 0.00 H new ATOM 0 HE1 MET A 17 -5.413 -10.497 -0.009 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.412 -9.401 0.973 1.00 0.00 H new ATOM 0 HE3 MET A 17 -4.477 -11.137 1.363 1.00 0.00 H new ATOM 228 N SER A 18 -4.593 -8.613 6.876 1.00 0.00 N ATOM 229 CA SER A 18 -3.908 -8.145 8.075 1.00 0.00 C ATOM 230 C SER A 18 -2.557 -8.836 8.234 1.00 0.00 C ATOM 231 O SER A 18 -1.520 -8.182 8.341 1.00 0.00 O ATOM 232 CB SER A 18 -4.771 -8.398 9.312 1.00 0.00 C ATOM 233 OG SER A 18 -5.853 -7.485 9.374 1.00 0.00 O ATOM 0 H SER A 18 -5.608 -8.663 6.962 1.00 0.00 H new ATOM 0 HA SER A 18 -3.738 -7.073 7.972 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.153 -9.419 9.290 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.161 -8.305 10.210 1.00 0.00 H new ATOM 0 HG SER A 18 -6.391 -7.669 10.173 1.00 0.00 H new ATOM 239 N VAL A 19 -2.577 -10.166 8.248 1.00 0.00 N ATOM 240 CA VAL A 19 -1.355 -10.948 8.393 1.00 0.00 C ATOM 241 C VAL A 19 -0.275 -10.462 7.433 1.00 0.00 C ATOM 242 O VAL A 19 0.869 -10.239 7.830 1.00 0.00 O ATOM 243 CB VAL A 19 -1.614 -12.445 8.141 1.00 0.00 C ATOM 244 CG1 VAL A 19 -2.602 -12.632 6.999 1.00 0.00 C ATOM 245 CG2 VAL A 19 -0.309 -13.170 7.851 1.00 0.00 C ATOM 0 H VAL A 19 -3.426 -10.724 8.161 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.013 -10.814 9.419 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.051 -12.876 9.042 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.772 -13.696 6.836 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.546 -12.148 7.251 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.197 -12.186 6.091 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.511 -14.227 7.675 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.158 -12.738 6.966 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.362 -13.066 8.703 1.00 0.00 H new ATOM 255 N LEU A 20 -0.646 -10.299 6.168 1.00 0.00 N ATOM 256 CA LEU A 20 0.291 -9.838 5.149 1.00 0.00 C ATOM 257 C LEU A 20 0.896 -8.492 5.535 1.00 0.00 C ATOM 258 O LEU A 20 2.063 -8.219 5.252 1.00 0.00 O ATOM 259 CB LEU A 20 -0.411 -9.725 3.795 1.00 0.00 C ATOM 260 CG LEU A 20 -0.991 -11.022 3.230 1.00 0.00 C ATOM 261 CD1 LEU A 20 -1.661 -10.767 1.888 1.00 0.00 C ATOM 262 CD2 LEU A 20 0.096 -12.078 3.093 1.00 0.00 C ATOM 0 H LEU A 20 -1.589 -10.479 5.823 1.00 0.00 H new ATOM 0 HA LEU A 20 1.096 -10.569 5.074 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.219 -8.999 3.886 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.299 -9.323 3.072 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.744 -11.393 3.925 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.068 -11.701 1.501 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.468 -10.045 2.015 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.928 -10.372 1.185 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.335 -12.994 2.689 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.873 -11.715 2.420 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.530 -12.282 4.072 1.00 0.00 H new ATOM 274 N LYS A 21 0.095 -7.653 6.184 1.00 0.00 N ATOM 275 CA LYS A 21 0.551 -6.336 6.612 1.00 0.00 C ATOM 276 C LYS A 21 1.563 -6.454 7.747 1.00 0.00 C ATOM 277 O LYS A 21 2.362 -5.546 7.975 1.00 0.00 O ATOM 278 CB LYS A 21 -0.638 -5.484 7.062 1.00 0.00 C ATOM 279 CG LYS A 21 -1.415 -4.869 5.911 1.00 0.00 C ATOM 280 CD LYS A 21 -2.537 -5.781 5.444 1.00 0.00 C ATOM 281 CE LYS A 21 -3.132 -5.305 4.128 1.00 0.00 C ATOM 282 NZ LYS A 21 -4.228 -4.319 4.339 1.00 0.00 N ATOM 0 H LYS A 21 -0.874 -7.862 6.425 1.00 0.00 H new ATOM 0 HA LYS A 21 1.036 -5.853 5.764 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.312 -6.101 7.656 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.278 -4.687 7.713 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.830 -3.910 6.222 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.738 -4.669 5.080 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.157 -6.796 5.327 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.317 -5.819 6.205 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.350 -4.853 3.518 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.515 -6.161 3.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.607 -4.019 3.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.986 -4.758 4.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.857 -3.491 4.847 1.00 0.00 H new ATOM 296 N ALA A 22 1.525 -7.578 8.455 1.00 0.00 N ATOM 297 CA ALA A 22 2.441 -7.815 9.563 1.00 0.00 C ATOM 298 C ALA A 22 3.828 -8.197 9.057 1.00 0.00 C ATOM 299 O ALA A 22 4.840 -7.858 9.672 1.00 0.00 O ATOM 300 CB ALA A 22 1.894 -8.901 10.478 1.00 0.00 C ATOM 0 H ALA A 22 0.869 -8.339 8.280 1.00 0.00 H new ATOM 0 HA ALA A 22 2.532 -6.889 10.130 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.589 -9.067 11.301 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.928 -8.589 10.876 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.773 -9.825 9.913 1.00 0.00 H new ATOM 306 N TYR A 23 3.868 -8.904 7.933 1.00 0.00 N ATOM 307 CA TYR A 23 5.132 -9.335 7.346 1.00 0.00 C ATOM 308 C TYR A 23 5.851 -8.164 6.683 1.00 0.00 C ATOM 309 O TYR A 23 7.067 -8.017 6.808 1.00 0.00 O ATOM 310 CB TYR A 23 4.890 -10.445 6.322 1.00 0.00 C ATOM 311 CG TYR A 23 4.525 -11.774 6.945 1.00 0.00 C ATOM 312 CD1 TYR A 23 5.319 -12.342 7.933 1.00 0.00 C ATOM 313 CD2 TYR A 23 3.385 -12.461 6.545 1.00 0.00 C ATOM 314 CE1 TYR A 23 4.990 -13.556 8.504 1.00 0.00 C ATOM 315 CE2 TYR A 23 3.047 -13.674 7.112 1.00 0.00 C ATOM 316 CZ TYR A 23 3.853 -14.218 8.091 1.00 0.00 C ATOM 317 OH TYR A 23 3.520 -15.427 8.657 1.00 0.00 O ATOM 0 H TYR A 23 3.040 -9.191 7.410 1.00 0.00 H new ATOM 0 HA TYR A 23 5.764 -9.720 8.147 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.091 -10.138 5.647 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.787 -10.571 5.716 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.209 -11.825 8.261 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.753 -12.039 5.778 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.620 -13.984 9.270 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.157 -14.194 6.791 1.00 0.00 H new ATOM 0 HH TYR A 23 2.589 -15.644 8.441 1.00 0.00 H new ATOM 327 N TYR A 24 5.091 -7.334 5.978 1.00 0.00 N ATOM 328 CA TYR A 24 5.655 -6.177 5.293 1.00 0.00 C ATOM 329 C TYR A 24 6.155 -5.141 6.295 1.00 0.00 C ATOM 330 O TYR A 24 7.311 -4.723 6.247 1.00 0.00 O ATOM 331 CB TYR A 24 4.611 -5.547 4.369 1.00 0.00 C ATOM 332 CG TYR A 24 5.198 -4.585 3.359 1.00 0.00 C ATOM 333 CD1 TYR A 24 5.928 -3.477 3.770 1.00 0.00 C ATOM 334 CD2 TYR A 24 5.020 -4.785 1.996 1.00 0.00 C ATOM 335 CE1 TYR A 24 6.466 -2.596 2.851 1.00 0.00 C ATOM 336 CE2 TYR A 24 5.555 -3.910 1.071 1.00 0.00 C ATOM 337 CZ TYR A 24 6.277 -2.817 1.503 1.00 0.00 C ATOM 338 OH TYR A 24 6.810 -1.942 0.584 1.00 0.00 O ATOM 0 H TYR A 24 4.083 -7.441 5.866 1.00 0.00 H new ATOM 0 HA TYR A 24 6.502 -6.517 4.696 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.082 -6.339 3.839 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.873 -5.020 4.974 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.078 -3.301 4.825 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.454 -5.639 1.654 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.031 -1.739 3.187 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.409 -4.081 0.015 1.00 0.00 H new ATOM 0 HH TYR A 24 6.586 -2.242 -0.322 1.00 0.00 H new ATOM 348 N ALA A 25 5.274 -4.731 7.202 1.00 0.00 N ATOM 349 CA ALA A 25 5.625 -3.746 8.217 1.00 0.00 C ATOM 350 C ALA A 25 7.017 -4.011 8.781 1.00 0.00 C ATOM 351 O ALA A 25 7.853 -3.110 8.845 1.00 0.00 O ATOM 352 CB ALA A 25 4.592 -3.749 9.335 1.00 0.00 C ATOM 0 H ALA A 25 4.312 -5.066 7.254 1.00 0.00 H new ATOM 0 HA ALA A 25 5.633 -2.763 7.746 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.867 -3.009 10.086 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.612 -3.504 8.926 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.557 -4.737 9.795 1.00 0.00 H new ATOM 358 N MET A 26 7.259 -5.253 9.188 1.00 0.00 N ATOM 359 CA MET A 26 8.551 -5.636 9.746 1.00 0.00 C ATOM 360 C MET A 26 9.630 -5.633 8.669 1.00 0.00 C ATOM 361 O MET A 26 10.764 -5.225 8.915 1.00 0.00 O ATOM 362 CB MET A 26 8.461 -7.020 10.392 1.00 0.00 C ATOM 363 CG MET A 26 7.411 -7.113 11.487 1.00 0.00 C ATOM 364 SD MET A 26 7.311 -8.759 12.215 1.00 0.00 S ATOM 365 CE MET A 26 6.473 -9.656 10.911 1.00 0.00 C ATOM 0 H MET A 26 6.578 -6.011 9.142 1.00 0.00 H new ATOM 0 HA MET A 26 8.822 -4.905 10.508 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.237 -7.758 9.621 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.433 -7.281 10.810 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.641 -6.388 12.268 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.438 -6.842 11.076 1.00 0.00 H new ATOM 0 HE1 MET A 26 6.800 -10.696 10.917 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.396 -9.613 11.074 1.00 0.00 H new ATOM 0 HE3 MET A 26 6.712 -9.206 9.948 1.00 0.00 H new ATOM 375 N ASN A 27 9.270 -6.092 7.475 1.00 0.00 N ATOM 376 CA ASN A 27 10.209 -6.143 6.360 1.00 0.00 C ATOM 377 C ASN A 27 9.617 -5.481 5.120 1.00 0.00 C ATOM 378 O ASN A 27 8.607 -5.935 4.583 1.00 0.00 O ATOM 379 CB ASN A 27 10.583 -7.594 6.048 1.00 0.00 C ATOM 380 CG ASN A 27 11.931 -7.708 5.364 1.00 0.00 C ATOM 381 OD1 ASN A 27 11.917 -8.055 4.082 1.00 0.00 O flip ATOM 382 ND2 ASN A 27 12.974 -7.487 5.981 1.00 0.00 N flip ATOM 0 H ASN A 27 8.335 -6.434 7.254 1.00 0.00 H new ATOM 0 HA ASN A 27 11.107 -5.597 6.648 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.598 -8.170 6.973 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.817 -8.035 5.411 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.938 -7.223 6.966 1.00 0.00 H new ATOM 0 HD22 ASN A 27 13.874 -7.568 5.507 1.00 0.00 H new ATOM 389 N MET A 28 10.254 -4.404 4.670 1.00 0.00 N ATOM 390 CA MET A 28 9.792 -3.680 3.492 1.00 0.00 C ATOM 391 C MET A 28 9.652 -4.618 2.297 1.00 0.00 C ATOM 392 O MET A 28 8.546 -4.867 1.819 1.00 0.00 O ATOM 393 CB MET A 28 10.759 -2.544 3.153 1.00 0.00 C ATOM 394 CG MET A 28 11.038 -1.614 4.323 1.00 0.00 C ATOM 395 SD MET A 28 9.863 -0.250 4.420 1.00 0.00 S ATOM 396 CE MET A 28 8.611 -0.957 5.489 1.00 0.00 C ATOM 0 H MET A 28 11.091 -4.014 5.103 1.00 0.00 H new ATOM 0 HA MET A 28 8.812 -3.258 3.717 1.00 0.00 H new ATOM 0 HB2 MET A 28 11.700 -2.970 2.806 1.00 0.00 H new ATOM 0 HB3 MET A 28 10.349 -1.963 2.327 1.00 0.00 H new ATOM 0 HG2 MET A 28 11.005 -2.184 5.251 1.00 0.00 H new ATOM 0 HG3 MET A 28 12.047 -1.213 4.231 1.00 0.00 H new ATOM 0 HE1 MET A 28 7.632 -0.855 5.020 1.00 0.00 H new ATOM 0 HE2 MET A 28 8.826 -2.013 5.653 1.00 0.00 H new ATOM 0 HE3 MET A 28 8.611 -0.434 6.445 1.00 0.00 H new ATOM 406 N GLU A 29 10.781 -5.134 1.820 1.00 0.00 N ATOM 407 CA GLU A 29 10.782 -6.044 0.681 1.00 0.00 C ATOM 408 C GLU A 29 11.328 -7.412 1.078 1.00 0.00 C ATOM 409 O GLU A 29 12.536 -7.614 1.207 1.00 0.00 O ATOM 410 CB GLU A 29 11.616 -5.462 -0.463 1.00 0.00 C ATOM 411 CG GLU A 29 11.061 -4.163 -1.022 1.00 0.00 C ATOM 412 CD GLU A 29 11.463 -3.930 -2.466 1.00 0.00 C ATOM 413 OE1 GLU A 29 11.631 -4.925 -3.202 1.00 0.00 O ATOM 414 OE2 GLU A 29 11.610 -2.754 -2.858 1.00 0.00 O ATOM 0 H GLU A 29 11.705 -4.937 2.204 1.00 0.00 H new ATOM 0 HA GLU A 29 9.752 -6.167 0.345 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.633 -5.290 -0.109 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.678 -6.196 -1.266 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.974 -4.176 -0.949 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.412 -3.330 -0.412 1.00 0.00 H new ATOM 421 N PRO A 30 10.417 -8.377 1.277 1.00 0.00 N ATOM 422 CA PRO A 30 10.782 -9.743 1.662 1.00 0.00 C ATOM 423 C PRO A 30 11.478 -10.497 0.534 1.00 0.00 C ATOM 424 O PRO A 30 11.455 -10.067 -0.619 1.00 0.00 O ATOM 425 CB PRO A 30 9.435 -10.392 1.988 1.00 0.00 C ATOM 426 CG PRO A 30 8.440 -9.617 1.195 1.00 0.00 C ATOM 427 CD PRO A 30 8.961 -8.207 1.141 1.00 0.00 C ATOM 0 HA PRO A 30 11.489 -9.757 2.491 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.426 -11.446 1.712 1.00 0.00 H new ATOM 0 HB3 PRO A 30 9.218 -10.340 3.055 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.332 -10.032 0.193 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.456 -9.652 1.663 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.699 -7.717 0.203 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.551 -7.596 1.945 1.00 0.00 H new ATOM 435 N ASN A 31 12.095 -11.624 0.874 1.00 0.00 N ATOM 436 CA ASN A 31 12.797 -12.439 -0.112 1.00 0.00 C ATOM 437 C ASN A 31 12.123 -13.798 -0.273 1.00 0.00 C ATOM 438 O ASN A 31 11.295 -14.193 0.547 1.00 0.00 O ATOM 439 CB ASN A 31 14.258 -12.627 0.300 1.00 0.00 C ATOM 440 CG ASN A 31 14.433 -13.733 1.323 1.00 0.00 C ATOM 441 OD1 ASN A 31 15.008 -14.781 1.028 1.00 0.00 O ATOM 442 ND2 ASN A 31 13.937 -13.503 2.533 1.00 0.00 N ATOM 0 H ASN A 31 12.123 -11.994 1.824 1.00 0.00 H new ATOM 0 HA ASN A 31 12.760 -11.920 -1.070 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.855 -12.855 -0.583 1.00 0.00 H new ATOM 0 HB3 ASN A 31 14.640 -11.692 0.711 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.025 -14.210 3.263 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.468 -12.619 2.732 1.00 0.00 H new ATOM 449 N SER A 32 12.485 -14.509 -1.337 1.00 0.00 N ATOM 450 CA SER A 32 11.914 -15.823 -1.608 1.00 0.00 C ATOM 451 C SER A 32 11.630 -16.571 -0.309 1.00 0.00 C ATOM 452 O SER A 32 10.544 -17.120 -0.122 1.00 0.00 O ATOM 453 CB SER A 32 12.862 -16.643 -2.485 1.00 0.00 C ATOM 454 OG SER A 32 12.159 -17.645 -3.198 1.00 0.00 O ATOM 0 H SER A 32 13.171 -14.197 -2.025 1.00 0.00 H new ATOM 0 HA SER A 32 10.972 -15.680 -2.138 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.374 -15.985 -3.187 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.629 -17.105 -1.864 1.00 0.00 H new ATOM 0 HG SER A 32 12.787 -18.154 -3.752 1.00 0.00 H new ATOM 460 N ASP A 33 12.613 -16.587 0.584 1.00 0.00 N ATOM 461 CA ASP A 33 12.470 -17.266 1.866 1.00 0.00 C ATOM 462 C ASP A 33 11.210 -16.800 2.590 1.00 0.00 C ATOM 463 O ASP A 33 10.335 -17.603 2.910 1.00 0.00 O ATOM 464 CB ASP A 33 13.699 -17.014 2.741 1.00 0.00 C ATOM 465 CG ASP A 33 14.838 -17.963 2.427 1.00 0.00 C ATOM 466 OD1 ASP A 33 15.570 -17.709 1.447 1.00 0.00 O ATOM 467 OD2 ASP A 33 14.999 -18.960 3.161 1.00 0.00 O ATOM 0 H ASP A 33 13.518 -16.137 0.444 1.00 0.00 H new ATOM 0 HA ASP A 33 12.383 -18.336 1.675 1.00 0.00 H new ATOM 0 HB2 ASP A 33 14.037 -15.987 2.601 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.422 -17.118 3.790 1.00 0.00 H new ATOM 472 N GLU A 34 11.128 -15.498 2.846 1.00 0.00 N ATOM 473 CA GLU A 34 9.977 -14.926 3.534 1.00 0.00 C ATOM 474 C GLU A 34 8.718 -15.044 2.679 1.00 0.00 C ATOM 475 O GLU A 34 7.711 -15.606 3.112 1.00 0.00 O ATOM 476 CB GLU A 34 10.237 -13.458 3.878 1.00 0.00 C ATOM 477 CG GLU A 34 11.386 -13.255 4.851 1.00 0.00 C ATOM 478 CD GLU A 34 10.979 -13.489 6.293 1.00 0.00 C ATOM 479 OE1 GLU A 34 10.470 -12.540 6.926 1.00 0.00 O ATOM 480 OE2 GLU A 34 11.168 -14.619 6.788 1.00 0.00 O ATOM 0 H GLU A 34 11.845 -14.820 2.587 1.00 0.00 H new ATOM 0 HA GLU A 34 9.823 -15.486 4.457 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.449 -12.910 2.960 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.331 -13.027 4.304 1.00 0.00 H new ATOM 0 HG2 GLU A 34 12.200 -13.933 4.593 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.771 -12.241 4.746 1.00 0.00 H new ATOM 487 N LEU A 35 8.784 -14.511 1.465 1.00 0.00 N ATOM 488 CA LEU A 35 7.650 -14.556 0.548 1.00 0.00 C ATOM 489 C LEU A 35 6.922 -15.892 0.646 1.00 0.00 C ATOM 490 O LEU A 35 5.693 -15.938 0.717 1.00 0.00 O ATOM 491 CB LEU A 35 8.121 -14.324 -0.889 1.00 0.00 C ATOM 492 CG LEU A 35 8.168 -12.868 -1.353 1.00 0.00 C ATOM 493 CD1 LEU A 35 8.808 -12.766 -2.729 1.00 0.00 C ATOM 494 CD2 LEU A 35 6.770 -12.267 -1.368 1.00 0.00 C ATOM 0 H LEU A 35 9.610 -14.043 1.092 1.00 0.00 H new ATOM 0 HA LEU A 35 6.956 -13.764 0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.118 -14.751 -0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.463 -14.877 -1.559 1.00 0.00 H new ATOM 0 HG LEU A 35 8.778 -12.302 -0.648 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.833 -11.722 -3.042 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.825 -13.156 -2.687 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.226 -13.346 -3.445 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.823 -11.230 -1.701 1.00 0.00 H new ATOM 0 HD22 LEU A 35 6.137 -12.835 -2.050 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.347 -12.305 -0.364 1.00 0.00 H new ATOM 506 N LEU A 36 7.687 -16.978 0.653 1.00 0.00 N ATOM 507 CA LEU A 36 7.115 -18.317 0.745 1.00 0.00 C ATOM 508 C LEU A 36 6.288 -18.468 2.018 1.00 0.00 C ATOM 509 O LEU A 36 5.088 -18.739 1.963 1.00 0.00 O ATOM 510 CB LEU A 36 8.225 -19.370 0.716 1.00 0.00 C ATOM 511 CG LEU A 36 7.768 -20.828 0.770 1.00 0.00 C ATOM 512 CD1 LEU A 36 6.673 -21.082 -0.255 1.00 0.00 C ATOM 513 CD2 LEU A 36 8.945 -21.764 0.539 1.00 0.00 C ATOM 0 H LEU A 36 8.705 -16.958 0.596 1.00 0.00 H new ATOM 0 HA LEU A 36 6.459 -18.466 -0.113 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.810 -19.227 -0.192 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.893 -19.188 1.558 1.00 0.00 H new ATOM 0 HG LEU A 36 7.362 -21.026 1.762 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.360 -22.125 -0.202 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.821 -20.436 -0.044 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.053 -20.867 -1.254 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.602 -22.798 0.581 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.381 -21.566 -0.440 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.697 -21.600 1.311 1.00 0.00 H new ATOM 525 N LYS A 37 6.936 -18.290 3.164 1.00 0.00 N ATOM 526 CA LYS A 37 6.261 -18.403 4.451 1.00 0.00 C ATOM 527 C LYS A 37 5.027 -17.508 4.498 1.00 0.00 C ATOM 528 O LYS A 37 3.963 -17.926 4.958 1.00 0.00 O ATOM 529 CB LYS A 37 7.217 -18.031 5.586 1.00 0.00 C ATOM 530 CG LYS A 37 7.917 -19.227 6.209 1.00 0.00 C ATOM 531 CD LYS A 37 7.148 -19.763 7.404 1.00 0.00 C ATOM 532 CE LYS A 37 6.158 -20.842 6.992 1.00 0.00 C ATOM 533 NZ LYS A 37 6.845 -22.045 6.447 1.00 0.00 N ATOM 0 H LYS A 37 7.929 -18.067 3.228 1.00 0.00 H new ATOM 0 HA LYS A 37 5.943 -19.438 4.577 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.968 -17.339 5.205 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.660 -17.503 6.360 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.027 -20.014 5.463 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.921 -18.940 6.520 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.847 -20.169 8.135 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.616 -18.946 7.891 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.553 -21.128 7.853 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.476 -20.442 6.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.251 -22.884 6.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.008 -21.920 5.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.757 -22.172 6.930 1.00 0.00 H new ATOM 547 N ILE A 38 5.175 -16.278 4.020 1.00 0.00 N ATOM 548 CA ILE A 38 4.071 -15.326 4.006 1.00 0.00 C ATOM 549 C ILE A 38 2.844 -15.917 3.319 1.00 0.00 C ATOM 550 O ILE A 38 1.727 -15.819 3.827 1.00 0.00 O ATOM 551 CB ILE A 38 4.464 -14.018 3.294 1.00 0.00 C ATOM 552 CG1 ILE A 38 5.624 -13.342 4.026 1.00 0.00 C ATOM 553 CG2 ILE A 38 3.267 -13.082 3.206 1.00 0.00 C ATOM 554 CD1 ILE A 38 6.412 -12.386 3.158 1.00 0.00 C ATOM 0 H ILE A 38 6.049 -15.917 3.637 1.00 0.00 H new ATOM 0 HA ILE A 38 3.831 -15.106 5.046 1.00 0.00 H new ATOM 0 HB ILE A 38 4.789 -14.256 2.281 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.233 -12.800 4.887 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.296 -14.109 4.411 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.561 -12.162 2.700 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.468 -13.565 2.644 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.914 -12.847 4.210 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.218 -11.944 3.743 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.833 -12.927 2.310 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.753 -11.598 2.794 1.00 0.00 H new ATOM 566 N SER A 39 3.061 -16.533 2.161 1.00 0.00 N ATOM 567 CA SER A 39 1.973 -17.139 1.402 1.00 0.00 C ATOM 568 C SER A 39 1.588 -18.493 1.991 1.00 0.00 C ATOM 569 O SER A 39 0.497 -19.005 1.737 1.00 0.00 O ATOM 570 CB SER A 39 2.375 -17.304 -0.065 1.00 0.00 C ATOM 571 OG SER A 39 2.989 -18.562 -0.287 1.00 0.00 O ATOM 0 H SER A 39 3.980 -16.626 1.728 1.00 0.00 H new ATOM 0 HA SER A 39 1.109 -16.477 1.462 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.494 -17.209 -0.700 1.00 0.00 H new ATOM 0 HB3 SER A 39 3.061 -16.506 -0.349 1.00 0.00 H new ATOM 0 HG SER A 39 2.312 -19.210 -0.574 1.00 0.00 H new ATOM 577 N ILE A 40 2.492 -19.067 2.778 1.00 0.00 N ATOM 578 CA ILE A 40 2.248 -20.360 3.404 1.00 0.00 C ATOM 579 C ILE A 40 1.323 -20.222 4.609 1.00 0.00 C ATOM 580 O ILE A 40 0.268 -20.853 4.670 1.00 0.00 O ATOM 581 CB ILE A 40 3.562 -21.025 3.853 1.00 0.00 C ATOM 582 CG1 ILE A 40 4.298 -21.617 2.649 1.00 0.00 C ATOM 583 CG2 ILE A 40 3.283 -22.102 4.891 1.00 0.00 C ATOM 584 CD1 ILE A 40 5.656 -22.186 2.991 1.00 0.00 C ATOM 0 H ILE A 40 3.400 -18.657 2.997 1.00 0.00 H new ATOM 0 HA ILE A 40 1.770 -20.989 2.653 1.00 0.00 H new ATOM 0 HB ILE A 40 4.199 -20.266 4.307 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.684 -22.403 2.209 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.418 -20.843 1.890 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.222 -22.563 5.198 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.797 -21.654 5.758 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.630 -22.861 4.461 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.119 -22.588 2.090 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.287 -21.399 3.403 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.542 -22.982 3.727 1.00 0.00 H new ATOM 596 N ALA A 41 1.726 -19.392 5.565 1.00 0.00 N ATOM 597 CA ALA A 41 0.932 -19.167 6.766 1.00 0.00 C ATOM 598 C ALA A 41 -0.534 -18.931 6.420 1.00 0.00 C ATOM 599 O ALA A 41 -1.431 -19.403 7.118 1.00 0.00 O ATOM 600 CB ALA A 41 1.487 -17.989 7.553 1.00 0.00 C ATOM 0 H ALA A 41 2.598 -18.864 5.531 1.00 0.00 H new ATOM 0 HA ALA A 41 0.992 -20.063 7.384 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.884 -17.833 8.447 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.517 -18.197 7.842 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.458 -17.092 6.934 1.00 0.00 H new ATOM 606 N VAL A 42 -0.770 -18.197 5.337 1.00 0.00 N ATOM 607 CA VAL A 42 -2.128 -17.898 4.897 1.00 0.00 C ATOM 608 C VAL A 42 -2.666 -18.998 3.989 1.00 0.00 C ATOM 609 O VAL A 42 -3.871 -19.243 3.940 1.00 0.00 O ATOM 610 CB VAL A 42 -2.193 -16.553 4.150 1.00 0.00 C ATOM 611 CG1 VAL A 42 -2.016 -15.394 5.119 1.00 0.00 C ATOM 612 CG2 VAL A 42 -1.143 -16.504 3.050 1.00 0.00 C ATOM 0 H VAL A 42 -0.039 -17.799 4.748 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.745 -17.837 5.794 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.176 -16.461 3.688 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.065 -14.452 4.573 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.808 -15.421 5.867 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.048 -15.477 5.613 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.203 -15.547 2.532 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.151 -16.618 3.488 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.321 -17.312 2.341 1.00 0.00 H new ATOM 622 N GLY A 43 -1.763 -19.660 3.272 1.00 0.00 N ATOM 623 CA GLY A 43 -2.167 -20.727 2.375 1.00 0.00 C ATOM 624 C GLY A 43 -2.234 -20.275 0.929 1.00 0.00 C ATOM 625 O GLY A 43 -2.582 -21.056 0.042 1.00 0.00 O ATOM 0 H GLY A 43 -0.760 -19.477 3.296 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.464 -21.556 2.461 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.143 -21.104 2.680 1.00 0.00 H new ATOM 629 N LEU A 44 -1.903 -19.011 0.691 1.00 0.00 N ATOM 630 CA LEU A 44 -1.929 -18.455 -0.658 1.00 0.00 C ATOM 631 C LEU A 44 -0.664 -18.827 -1.425 1.00 0.00 C ATOM 632 O LEU A 44 0.380 -19.120 -0.843 1.00 0.00 O ATOM 633 CB LEU A 44 -2.076 -16.934 -0.601 1.00 0.00 C ATOM 634 CG LEU A 44 -3.473 -16.406 -0.272 1.00 0.00 C ATOM 635 CD1 LEU A 44 -3.392 -14.997 0.295 1.00 0.00 C ATOM 636 CD2 LEU A 44 -4.359 -16.435 -1.509 1.00 0.00 C ATOM 0 H LEU A 44 -1.614 -18.352 1.414 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.786 -18.877 -1.182 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.379 -16.549 0.144 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.772 -16.523 -1.564 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.917 -17.054 0.484 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.396 -14.638 0.523 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.794 -15.005 1.206 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.928 -14.336 -0.437 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.349 -16.056 -1.256 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.919 -15.811 -2.286 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.444 -17.459 -1.871 1.00 0.00 H new ATOM 648 N PRO A 45 -0.758 -18.814 -2.763 1.00 0.00 N ATOM 649 CA PRO A 45 0.371 -19.144 -3.638 1.00 0.00 C ATOM 650 C PRO A 45 1.461 -18.079 -3.606 1.00 0.00 C ATOM 651 O PRO A 45 1.225 -16.926 -3.966 1.00 0.00 O ATOM 652 CB PRO A 45 -0.268 -19.214 -5.028 1.00 0.00 C ATOM 653 CG PRO A 45 -1.472 -18.342 -4.936 1.00 0.00 C ATOM 654 CD PRO A 45 -1.972 -18.474 -3.524 1.00 0.00 C ATOM 0 HA PRO A 45 0.867 -20.066 -3.334 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.419 -18.861 -5.797 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.539 -20.237 -5.288 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.222 -17.306 -5.166 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.234 -18.653 -5.651 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.423 -17.547 -3.169 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.731 -19.251 -3.438 1.00 0.00 H new ATOM 662 N GLN A 46 2.654 -18.473 -3.173 1.00 0.00 N ATOM 663 CA GLN A 46 3.781 -17.550 -3.094 1.00 0.00 C ATOM 664 C GLN A 46 3.795 -16.605 -4.291 1.00 0.00 C ATOM 665 O GLN A 46 4.052 -15.410 -4.147 1.00 0.00 O ATOM 666 CB GLN A 46 5.098 -18.325 -3.025 1.00 0.00 C ATOM 667 CG GLN A 46 6.300 -17.452 -2.704 1.00 0.00 C ATOM 668 CD GLN A 46 7.613 -18.201 -2.823 1.00 0.00 C ATOM 669 OE1 GLN A 46 8.583 -17.831 -1.995 1.00 0.00 O flip ATOM 670 NE2 GLN A 46 7.754 -19.102 -3.650 1.00 0.00 N flip ATOM 0 H GLN A 46 2.866 -19.424 -2.872 1.00 0.00 H new ATOM 0 HA GLN A 46 3.669 -16.956 -2.187 1.00 0.00 H new ATOM 0 HB2 GLN A 46 5.012 -19.104 -2.268 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.267 -18.825 -3.979 1.00 0.00 H new ATOM 0 HG2 GLN A 46 6.312 -16.595 -3.378 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.200 -17.060 -1.692 1.00 0.00 H new ATOM 0 HE21 GLN A 46 6.982 -19.354 -4.267 1.00 0.00 H new ATOM 0 HE22 GLN A 46 8.643 -19.597 -3.718 1.00 0.00 H new ATOM 679 N GLU A 47 3.518 -17.149 -5.472 1.00 0.00 N ATOM 680 CA GLU A 47 3.501 -16.354 -6.694 1.00 0.00 C ATOM 681 C GLU A 47 2.604 -15.130 -6.534 1.00 0.00 C ATOM 682 O GLU A 47 2.966 -14.024 -6.934 1.00 0.00 O ATOM 683 CB GLU A 47 3.021 -17.201 -7.874 1.00 0.00 C ATOM 684 CG GLU A 47 3.844 -18.460 -8.094 1.00 0.00 C ATOM 685 CD GLU A 47 3.574 -19.105 -9.439 1.00 0.00 C ATOM 686 OE1 GLU A 47 2.402 -19.114 -9.869 1.00 0.00 O ATOM 687 OE2 GLU A 47 4.536 -19.601 -10.062 1.00 0.00 O ATOM 0 H GLU A 47 3.302 -18.137 -5.608 1.00 0.00 H new ATOM 0 HA GLU A 47 4.518 -16.015 -6.890 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.981 -17.481 -7.710 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.049 -16.596 -8.780 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.903 -18.215 -8.019 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.625 -19.176 -7.301 1.00 0.00 H new ATOM 694 N PHE A 48 1.430 -15.338 -5.946 1.00 0.00 N ATOM 695 CA PHE A 48 0.479 -14.253 -5.734 1.00 0.00 C ATOM 696 C PHE A 48 1.041 -13.218 -4.765 1.00 0.00 C ATOM 697 O PHE A 48 1.263 -12.063 -5.131 1.00 0.00 O ATOM 698 CB PHE A 48 -0.845 -14.803 -5.199 1.00 0.00 C ATOM 699 CG PHE A 48 -1.864 -13.739 -4.911 1.00 0.00 C ATOM 700 CD1 PHE A 48 -2.650 -13.221 -5.928 1.00 0.00 C ATOM 701 CD2 PHE A 48 -2.038 -13.257 -3.624 1.00 0.00 C ATOM 702 CE1 PHE A 48 -3.589 -12.241 -5.666 1.00 0.00 C ATOM 703 CE2 PHE A 48 -2.975 -12.277 -3.356 1.00 0.00 C ATOM 704 CZ PHE A 48 -3.752 -11.769 -4.378 1.00 0.00 C ATOM 0 H PHE A 48 1.115 -16.247 -5.608 1.00 0.00 H new ATOM 0 HA PHE A 48 0.301 -13.767 -6.694 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.258 -15.503 -5.925 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.653 -15.367 -4.286 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.528 -13.587 -6.937 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -1.434 -13.652 -2.820 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.195 -11.845 -6.468 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.099 -11.909 -2.348 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.486 -11.004 -4.171 1.00 0.00 H new ATOM 714 N VAL A 49 1.270 -13.640 -3.525 1.00 0.00 N ATOM 715 CA VAL A 49 1.807 -12.751 -2.502 1.00 0.00 C ATOM 716 C VAL A 49 2.816 -11.775 -3.096 1.00 0.00 C ATOM 717 O VAL A 49 2.838 -10.595 -2.743 1.00 0.00 O ATOM 718 CB VAL A 49 2.483 -13.544 -1.368 1.00 0.00 C ATOM 719 CG1 VAL A 49 3.394 -12.639 -0.552 1.00 0.00 C ATOM 720 CG2 VAL A 49 1.437 -14.202 -0.481 1.00 0.00 C ATOM 0 H VAL A 49 1.092 -14.592 -3.205 1.00 0.00 H new ATOM 0 HA VAL A 49 0.964 -12.194 -2.093 1.00 0.00 H new ATOM 0 HB VAL A 49 3.095 -14.329 -1.812 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.863 -13.217 0.244 1.00 0.00 H new ATOM 0 HG12 VAL A 49 4.165 -12.221 -1.199 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.808 -11.830 -0.116 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.933 -14.758 0.315 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.797 -13.436 -0.044 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.831 -14.884 -1.077 1.00 0.00 H new ATOM 730 N LYS A 50 3.651 -12.274 -4.001 1.00 0.00 N ATOM 731 CA LYS A 50 4.662 -11.446 -4.648 1.00 0.00 C ATOM 732 C LYS A 50 4.033 -10.204 -5.270 1.00 0.00 C ATOM 733 O LYS A 50 4.267 -9.085 -4.816 1.00 0.00 O ATOM 734 CB LYS A 50 5.399 -12.251 -5.721 1.00 0.00 C ATOM 735 CG LYS A 50 6.268 -11.399 -6.630 1.00 0.00 C ATOM 736 CD LYS A 50 7.645 -11.170 -6.029 1.00 0.00 C ATOM 737 CE LYS A 50 7.698 -9.872 -5.237 1.00 0.00 C ATOM 738 NZ LYS A 50 7.395 -10.089 -3.796 1.00 0.00 N ATOM 0 H LYS A 50 3.648 -13.248 -4.303 1.00 0.00 H new ATOM 0 HA LYS A 50 5.375 -11.127 -3.888 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.022 -13.002 -5.236 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.669 -12.786 -6.328 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.369 -11.886 -7.600 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.782 -10.439 -6.805 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.903 -12.006 -5.378 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.390 -11.143 -6.824 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.687 -9.426 -5.337 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.984 -9.162 -5.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.558 -9.533 -3.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.208 -11.098 -3.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.208 -9.788 -3.221 1.00 0.00 H new ATOM 752 N GLU A 51 3.233 -10.411 -6.312 1.00 0.00 N ATOM 753 CA GLU A 51 2.569 -9.307 -6.995 1.00 0.00 C ATOM 754 C GLU A 51 2.006 -8.305 -5.991 1.00 0.00 C ATOM 755 O GLU A 51 2.114 -7.093 -6.180 1.00 0.00 O ATOM 756 CB GLU A 51 1.447 -9.833 -7.892 1.00 0.00 C ATOM 757 CG GLU A 51 1.946 -10.615 -9.096 1.00 0.00 C ATOM 758 CD GLU A 51 3.363 -10.244 -9.485 1.00 0.00 C ATOM 759 OE1 GLU A 51 4.308 -10.766 -8.857 1.00 0.00 O ATOM 760 OE2 GLU A 51 3.528 -9.432 -10.420 1.00 0.00 O ATOM 0 H GLU A 51 3.029 -11.332 -6.701 1.00 0.00 H new ATOM 0 HA GLU A 51 3.309 -8.799 -7.613 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.790 -10.472 -7.301 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.846 -8.992 -8.239 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.901 -11.682 -8.876 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.282 -10.436 -9.942 1.00 0.00 H new ATOM 767 N TRP A 52 1.405 -8.820 -4.925 1.00 0.00 N ATOM 768 CA TRP A 52 0.823 -7.972 -3.891 1.00 0.00 C ATOM 769 C TRP A 52 1.863 -7.010 -3.328 1.00 0.00 C ATOM 770 O TRP A 52 1.667 -5.794 -3.335 1.00 0.00 O ATOM 771 CB TRP A 52 0.241 -8.829 -2.766 1.00 0.00 C ATOM 772 CG TRP A 52 -0.427 -8.026 -1.692 1.00 0.00 C ATOM 773 CD1 TRP A 52 -1.665 -7.451 -1.748 1.00 0.00 C ATOM 774 CD2 TRP A 52 0.108 -7.707 -0.403 1.00 0.00 C ATOM 775 NE1 TRP A 52 -1.931 -6.794 -0.571 1.00 0.00 N ATOM 776 CE2 TRP A 52 -0.861 -6.937 0.271 1.00 0.00 C ATOM 777 CE3 TRP A 52 1.309 -7.999 0.249 1.00 0.00 C ATOM 778 CZ2 TRP A 52 -0.662 -6.455 1.562 1.00 0.00 C ATOM 779 CZ3 TRP A 52 1.505 -7.520 1.531 1.00 0.00 C ATOM 780 CH2 TRP A 52 0.523 -6.756 2.177 1.00 0.00 C ATOM 0 H TRP A 52 1.308 -9.821 -4.754 1.00 0.00 H new ATOM 0 HA TRP A 52 0.022 -7.388 -4.344 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.480 -9.529 -3.188 1.00 0.00 H new ATOM 0 HB3 TRP A 52 1.039 -9.423 -2.322 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.336 -7.505 -2.593 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.787 -6.282 -0.359 1.00 0.00 H new ATOM 0 HE3 TRP A 52 2.071 -8.588 -0.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.416 -5.864 2.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.430 -7.738 2.043 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.705 -6.398 3.180 1.00 0.00 H new ATOM 791 N PHE A 53 2.970 -7.561 -2.840 1.00 0.00 N ATOM 792 CA PHE A 53 4.041 -6.751 -2.272 1.00 0.00 C ATOM 793 C PHE A 53 4.519 -5.702 -3.272 1.00 0.00 C ATOM 794 O PHE A 53 4.757 -4.550 -2.911 1.00 0.00 O ATOM 795 CB PHE A 53 5.213 -7.640 -1.850 1.00 0.00 C ATOM 796 CG PHE A 53 5.115 -8.126 -0.432 1.00 0.00 C ATOM 797 CD1 PHE A 53 4.473 -9.318 -0.137 1.00 0.00 C ATOM 798 CD2 PHE A 53 5.667 -7.392 0.606 1.00 0.00 C ATOM 799 CE1 PHE A 53 4.381 -9.767 1.167 1.00 0.00 C ATOM 800 CE2 PHE A 53 5.579 -7.837 1.911 1.00 0.00 C ATOM 801 CZ PHE A 53 4.936 -9.027 2.192 1.00 0.00 C ATOM 0 H PHE A 53 3.148 -8.565 -2.827 1.00 0.00 H new ATOM 0 HA PHE A 53 3.648 -6.238 -1.394 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.266 -8.500 -2.518 1.00 0.00 H new ATOM 0 HB3 PHE A 53 6.143 -7.084 -1.972 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.040 -9.903 -0.935 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.172 -6.461 0.392 1.00 0.00 H new ATOM 0 HE1 PHE A 53 3.875 -10.696 1.384 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.013 -7.255 2.711 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.868 -9.378 3.211 1.00 0.00 H new