USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 468 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 TYR OH : rot -144:sc= 0.0717 USER MOD Single : A 19 GLN : amide:sc= -1.13 K(o=-1.1,f=-4.3!) USER MOD Single : A 21 LYS NZ :NH3+ -155:sc= -0.16 (180deg=-0.762) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 68:sc= -0.222 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.361 USER MOD Single : A 32 ASN : amide:sc= -2.72! C(o=-2.7!,f=-4.3!) USER MOD Single : A 38 MET CE :methyl 159:sc= -0.072 (180deg=-0.775) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot -47:sc= -0.355 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 SER OG : rot -151:sc= 0.0458 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot -8:sc= -0.0167 USER MOD Single : A 57 GLN : amide:sc= -0.315 K(o=-0.31,f=-3!) USER MOD Single : A 60 HIS : no HD1:sc= -2.42 X(o=-2.4,f=-2.6!) USER MOD Single : A 62 HIS : no HD1:sc=-0.00972 X(o=-0.0097,f=-0.0097) USER MOD Single : A 70 ASN : amide:sc= -3.96! C(o=-4!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 186 N TYR A 16 2.600 -0.384 9.905 1.00 0.00 N ATOM 187 CA TYR A 16 2.599 0.584 8.815 1.00 0.00 C ATOM 188 C TYR A 16 1.340 1.444 8.851 1.00 0.00 C ATOM 189 O TYR A 16 1.397 2.658 8.650 1.00 0.00 O ATOM 190 CB TYR A 16 2.702 -0.133 7.468 1.00 0.00 C ATOM 191 CG TYR A 16 2.249 0.710 6.297 1.00 0.00 C ATOM 192 CD1 TYR A 16 0.902 0.826 5.978 1.00 0.00 C ATOM 193 CD2 TYR A 16 3.170 1.391 5.510 1.00 0.00 C ATOM 194 CE1 TYR A 16 0.485 1.595 4.909 1.00 0.00 C ATOM 195 CE2 TYR A 16 2.761 2.164 4.439 1.00 0.00 C ATOM 196 CZ TYR A 16 1.418 2.262 4.143 1.00 0.00 C ATOM 197 OH TYR A 16 1.006 3.030 3.078 1.00 0.00 O ATOM 0 HA TYR A 16 3.465 1.234 8.940 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.736 -0.438 7.307 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.103 -1.043 7.503 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.168 0.306 6.576 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.223 1.315 5.739 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.566 1.674 4.674 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.489 2.688 3.838 1.00 0.00 H new ATOM 0 HH TYR A 16 1.660 2.959 2.351 1.00 0.00 H new ATOM 207 N LEU A 17 0.203 0.807 9.110 1.00 0.00 N ATOM 208 CA LEU A 17 -1.072 1.512 9.174 1.00 0.00 C ATOM 209 C LEU A 17 -0.952 2.778 10.016 1.00 0.00 C ATOM 210 O LEU A 17 -1.285 3.873 9.560 1.00 0.00 O ATOM 211 CB LEU A 17 -2.153 0.600 9.755 1.00 0.00 C ATOM 212 CG LEU A 17 -3.581 0.860 9.275 1.00 0.00 C ATOM 213 CD1 LEU A 17 -3.884 2.351 9.283 1.00 0.00 C ATOM 214 CD2 LEU A 17 -3.790 0.280 7.884 1.00 0.00 C ATOM 0 H LEU A 17 0.138 -0.197 9.279 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.353 1.797 8.160 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.894 -0.432 9.519 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.134 0.693 10.841 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.270 0.366 9.961 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.905 2.517 8.938 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.776 2.739 10.296 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.189 2.867 8.621 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.812 0.474 7.558 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.093 0.745 7.187 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.615 -0.796 7.908 1.00 0.00 H new ATOM 226 N ASP A 18 -0.474 2.622 11.245 1.00 0.00 N ATOM 227 CA ASP A 18 -0.307 3.753 12.150 1.00 0.00 C ATOM 228 C ASP A 18 0.198 4.981 11.398 1.00 0.00 C ATOM 229 O ASP A 18 -0.310 6.086 11.584 1.00 0.00 O ATOM 230 CB ASP A 18 0.665 3.394 13.276 1.00 0.00 C ATOM 231 CG ASP A 18 0.590 4.366 14.437 1.00 0.00 C ATOM 232 OD1 ASP A 18 0.175 5.523 14.217 1.00 0.00 O ATOM 233 OD2 ASP A 18 0.946 3.969 15.566 1.00 0.00 O ATOM 0 H ASP A 18 -0.195 1.723 11.638 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.280 3.988 12.581 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.447 2.388 13.634 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.682 3.379 12.883 1.00 0.00 H new ATOM 238 N GLN A 19 1.201 4.778 10.550 1.00 0.00 N ATOM 239 CA GLN A 19 1.776 5.869 9.772 1.00 0.00 C ATOM 240 C GLN A 19 0.693 6.618 9.003 1.00 0.00 C ATOM 241 O GLN A 19 0.587 7.841 9.092 1.00 0.00 O ATOM 242 CB GLN A 19 2.828 5.332 8.801 1.00 0.00 C ATOM 243 CG GLN A 19 3.958 4.578 9.484 1.00 0.00 C ATOM 244 CD GLN A 19 4.759 5.455 10.426 1.00 0.00 C ATOM 245 OE1 GLN A 19 4.459 6.637 10.598 1.00 0.00 O ATOM 246 NE2 GLN A 19 5.785 4.880 11.042 1.00 0.00 N ATOM 0 H GLN A 19 1.632 3.869 10.384 1.00 0.00 H new ATOM 0 HA GLN A 19 2.252 6.564 10.464 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.343 4.671 8.083 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.247 6.164 8.236 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.544 3.737 10.040 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.623 4.163 8.726 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.998 3.897 10.870 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.361 5.421 11.687 1.00 0.00 H new ATOM 255 N VAL A 20 -0.110 5.876 8.247 1.00 0.00 N ATOM 256 CA VAL A 20 -1.186 6.470 7.462 1.00 0.00 C ATOM 257 C VAL A 20 -2.065 7.368 8.326 1.00 0.00 C ATOM 258 O VAL A 20 -2.313 8.525 7.986 1.00 0.00 O ATOM 259 CB VAL A 20 -2.065 5.389 6.806 1.00 0.00 C ATOM 260 CG1 VAL A 20 -3.300 6.014 6.176 1.00 0.00 C ATOM 261 CG2 VAL A 20 -1.267 4.609 5.772 1.00 0.00 C ATOM 0 H VAL A 20 -0.036 4.862 8.161 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.715 7.068 6.682 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.393 4.694 7.579 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.909 5.235 5.718 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.882 6.524 6.944 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.996 6.732 5.414 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.904 3.849 5.318 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.908 5.290 5.000 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.417 4.128 6.256 1.00 0.00 H new ATOM 271 N LYS A 21 -2.533 6.828 9.446 1.00 0.00 N ATOM 272 CA LYS A 21 -3.384 7.580 10.361 1.00 0.00 C ATOM 273 C LYS A 21 -2.745 8.917 10.723 1.00 0.00 C ATOM 274 O LYS A 21 -3.363 9.971 10.572 1.00 0.00 O ATOM 275 CB LYS A 21 -3.644 6.767 11.631 1.00 0.00 C ATOM 276 CG LYS A 21 -4.412 7.532 12.696 1.00 0.00 C ATOM 277 CD LYS A 21 -4.112 7.003 14.088 1.00 0.00 C ATOM 278 CE LYS A 21 -4.266 8.089 15.142 1.00 0.00 C ATOM 279 NZ LYS A 21 -3.307 9.208 14.929 1.00 0.00 N ATOM 0 H LYS A 21 -2.337 5.872 9.742 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.332 7.774 9.860 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.201 5.867 11.369 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.690 6.442 12.046 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.153 8.589 12.644 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.481 7.456 12.500 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.783 6.175 14.316 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.097 6.608 14.117 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.285 8.475 15.120 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.109 7.660 16.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.132 9.692 15.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.411 8.832 14.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.707 9.883 14.247 1.00 0.00 H new ATOM 293 N ILE A 22 -1.505 8.866 11.198 1.00 0.00 N ATOM 294 CA ILE A 22 -0.783 10.074 11.578 1.00 0.00 C ATOM 295 C ILE A 22 -0.710 11.059 10.416 1.00 0.00 C ATOM 296 O ILE A 22 -1.306 12.135 10.463 1.00 0.00 O ATOM 297 CB ILE A 22 0.646 9.750 12.053 1.00 0.00 C ATOM 298 CG1 ILE A 22 0.605 8.790 13.244 1.00 0.00 C ATOM 299 CG2 ILE A 22 1.384 11.028 12.421 1.00 0.00 C ATOM 300 CD1 ILE A 22 1.940 8.145 13.545 1.00 0.00 C ATOM 0 H ILE A 22 -0.980 8.002 11.329 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.336 10.527 12.401 1.00 0.00 H new ATOM 0 HB ILE A 22 1.183 9.265 11.238 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.265 9.332 14.126 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.130 8.010 13.047 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.392 10.783 12.755 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.439 11.680 11.549 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.850 11.538 13.223 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.837 7.477 14.401 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.272 7.575 12.678 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.674 8.918 13.774 1.00 0.00 H new ATOM 312 N ARG A 23 0.024 10.682 9.374 1.00 0.00 N ATOM 313 CA ARG A 23 0.176 11.532 8.199 1.00 0.00 C ATOM 314 C ARG A 23 -1.144 12.211 7.846 1.00 0.00 C ATOM 315 O ARG A 23 -1.166 13.365 7.417 1.00 0.00 O ATOM 316 CB ARG A 23 0.673 10.710 7.009 1.00 0.00 C ATOM 317 CG ARG A 23 0.736 11.495 5.710 1.00 0.00 C ATOM 318 CD ARG A 23 2.071 12.207 5.553 1.00 0.00 C ATOM 319 NE ARG A 23 3.190 11.270 5.518 1.00 0.00 N ATOM 320 CZ ARG A 23 4.464 11.645 5.533 1.00 0.00 C ATOM 321 NH1 ARG A 23 4.779 12.932 5.584 1.00 0.00 N ATOM 322 NH2 ARG A 23 5.426 10.732 5.499 1.00 0.00 N ATOM 0 H ARG A 23 0.523 9.794 9.320 1.00 0.00 H new ATOM 0 HA ARG A 23 0.911 12.303 8.431 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.665 10.320 7.237 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.017 9.850 6.873 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.581 10.820 4.868 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.072 12.226 5.686 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.062 12.796 4.636 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.209 12.905 6.378 1.00 0.00 H new ATOM 0 HE ARG A 23 2.982 10.272 5.480 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.042 13.637 5.612 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.758 13.217 5.595 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.187 9.741 5.461 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.404 11.021 5.511 1.00 0.00 H new ATOM 336 N PHE A 24 -2.244 11.488 8.030 1.00 0.00 N ATOM 337 CA PHE A 24 -3.568 12.019 7.729 1.00 0.00 C ATOM 338 C PHE A 24 -4.180 12.683 8.960 1.00 0.00 C ATOM 339 O PHE A 24 -5.374 12.549 9.221 1.00 0.00 O ATOM 340 CB PHE A 24 -4.487 10.904 7.227 1.00 0.00 C ATOM 341 CG PHE A 24 -4.260 10.542 5.787 1.00 0.00 C ATOM 342 CD1 PHE A 24 -4.415 11.490 4.789 1.00 0.00 C ATOM 343 CD2 PHE A 24 -3.891 9.255 5.432 1.00 0.00 C ATOM 344 CE1 PHE A 24 -4.207 11.160 3.463 1.00 0.00 C ATOM 345 CE2 PHE A 24 -3.681 8.919 4.108 1.00 0.00 C ATOM 346 CZ PHE A 24 -3.839 9.873 3.122 1.00 0.00 C ATOM 0 H PHE A 24 -2.244 10.532 8.386 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.461 12.771 6.947 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.339 10.017 7.844 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.524 11.213 7.356 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.702 12.498 5.050 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.766 8.505 6.199 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.332 11.908 2.694 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.394 7.912 3.845 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.675 9.613 2.087 1.00 0.00 H new ATOM 356 N GLY A 25 -3.350 13.399 9.713 1.00 0.00 N ATOM 357 CA GLY A 25 -3.827 14.072 10.907 1.00 0.00 C ATOM 358 C GLY A 25 -4.979 15.015 10.620 1.00 0.00 C ATOM 359 O GLY A 25 -4.842 15.953 9.835 1.00 0.00 O ATOM 0 H GLY A 25 -2.357 13.525 9.518 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.144 13.328 11.638 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.007 14.632 11.357 1.00 0.00 H new ATOM 363 N SER A 26 -6.118 14.765 11.258 1.00 0.00 N ATOM 364 CA SER A 26 -7.301 15.595 11.063 1.00 0.00 C ATOM 365 C SER A 26 -7.755 15.562 9.607 1.00 0.00 C ATOM 366 O SER A 26 -8.395 16.495 9.123 1.00 0.00 O ATOM 367 CB SER A 26 -7.013 17.037 11.486 1.00 0.00 C ATOM 368 OG SER A 26 -7.310 17.235 12.858 1.00 0.00 O ATOM 0 H SER A 26 -6.247 13.995 11.914 1.00 0.00 H new ATOM 0 HA SER A 26 -8.102 15.194 11.684 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.965 17.271 11.300 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.605 17.722 10.880 1.00 0.00 H new ATOM 0 HG SER A 26 -7.116 18.164 13.104 1.00 0.00 H new ATOM 374 N ASP A 27 -7.418 14.479 8.914 1.00 0.00 N ATOM 375 CA ASP A 27 -7.791 14.322 7.513 1.00 0.00 C ATOM 376 C ASP A 27 -8.701 13.113 7.325 1.00 0.00 C ATOM 377 O ASP A 27 -8.283 12.057 6.849 1.00 0.00 O ATOM 378 CB ASP A 27 -6.541 14.175 6.644 1.00 0.00 C ATOM 379 CG ASP A 27 -6.871 14.081 5.167 1.00 0.00 C ATOM 380 OD1 ASP A 27 -7.592 13.138 4.779 1.00 0.00 O ATOM 381 OD2 ASP A 27 -6.406 14.949 4.399 1.00 0.00 O ATOM 0 H ASP A 27 -6.888 13.698 9.300 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.335 15.215 7.205 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.882 15.027 6.813 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.993 13.283 6.948 1.00 0.00 H new ATOM 386 N PRO A 28 -9.977 13.267 7.709 1.00 0.00 N ATOM 387 CA PRO A 28 -10.974 12.198 7.593 1.00 0.00 C ATOM 388 C PRO A 28 -11.343 11.904 6.143 1.00 0.00 C ATOM 389 O PRO A 28 -11.699 10.777 5.800 1.00 0.00 O ATOM 390 CB PRO A 28 -12.182 12.756 8.350 1.00 0.00 C ATOM 391 CG PRO A 28 -12.027 14.235 8.273 1.00 0.00 C ATOM 392 CD PRO A 28 -10.546 14.497 8.284 1.00 0.00 C ATOM 0 HA PRO A 28 -10.605 11.252 7.989 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -13.118 12.432 7.895 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -12.194 12.413 9.384 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -12.486 14.629 7.366 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -12.516 14.723 9.116 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -10.289 15.374 7.690 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.177 14.676 9.294 1.00 0.00 H new ATOM 400 N ALA A 29 -11.254 12.924 5.296 1.00 0.00 N ATOM 401 CA ALA A 29 -11.576 12.773 3.882 1.00 0.00 C ATOM 402 C ALA A 29 -10.752 11.658 3.247 1.00 0.00 C ATOM 403 O ALA A 29 -11.299 10.678 2.742 1.00 0.00 O ATOM 404 CB ALA A 29 -11.349 14.085 3.147 1.00 0.00 C ATOM 0 H ALA A 29 -10.962 13.864 5.564 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.628 12.501 3.801 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.593 13.958 2.092 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -11.986 14.858 3.577 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.304 14.381 3.245 1.00 0.00 H new ATOM 410 N THR A 30 -9.432 11.815 3.275 1.00 0.00 N ATOM 411 CA THR A 30 -8.532 10.823 2.701 1.00 0.00 C ATOM 412 C THR A 30 -8.525 9.543 3.528 1.00 0.00 C ATOM 413 O THR A 30 -8.688 8.446 2.994 1.00 0.00 O ATOM 414 CB THR A 30 -7.093 11.362 2.598 1.00 0.00 C ATOM 415 OG1 THR A 30 -7.115 12.772 2.349 1.00 0.00 O ATOM 416 CG2 THR A 30 -6.330 10.658 1.486 1.00 0.00 C ATOM 0 H THR A 30 -8.963 12.620 3.689 1.00 0.00 H new ATOM 0 HA THR A 30 -8.902 10.603 1.700 1.00 0.00 H new ATOM 0 HB THR A 30 -6.587 11.168 3.544 1.00 0.00 H new ATOM 0 HG1 THR A 30 -7.468 13.238 3.136 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.316 11.055 1.432 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.290 9.589 1.693 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.836 10.825 0.535 1.00 0.00 H new ATOM 424 N TYR A 31 -8.336 9.690 4.835 1.00 0.00 N ATOM 425 CA TYR A 31 -8.306 8.544 5.736 1.00 0.00 C ATOM 426 C TYR A 31 -9.544 7.672 5.551 1.00 0.00 C ATOM 427 O TYR A 31 -9.479 6.450 5.672 1.00 0.00 O ATOM 428 CB TYR A 31 -8.212 9.014 7.189 1.00 0.00 C ATOM 429 CG TYR A 31 -7.709 7.950 8.138 1.00 0.00 C ATOM 430 CD1 TYR A 31 -6.602 7.174 7.820 1.00 0.00 C ATOM 431 CD2 TYR A 31 -8.341 7.722 9.355 1.00 0.00 C ATOM 432 CE1 TYR A 31 -6.140 6.200 8.684 1.00 0.00 C ATOM 433 CE2 TYR A 31 -7.884 6.751 10.226 1.00 0.00 C ATOM 434 CZ TYR A 31 -6.784 5.993 9.886 1.00 0.00 C ATOM 435 OH TYR A 31 -6.326 5.025 10.750 1.00 0.00 O ATOM 0 H TYR A 31 -8.201 10.591 5.294 1.00 0.00 H new ATOM 0 HA TYR A 31 -7.426 7.948 5.496 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.549 9.878 7.241 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.196 9.347 7.519 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.093 7.335 6.881 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.204 8.313 9.624 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.279 5.604 8.420 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.386 6.587 11.168 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.890 5.008 11.551 1.00 0.00 H new ATOM 445 N ASN A 32 -10.671 8.311 5.255 1.00 0.00 N ATOM 446 CA ASN A 32 -11.925 7.596 5.052 1.00 0.00 C ATOM 447 C ASN A 32 -11.832 6.667 3.845 1.00 0.00 C ATOM 448 O ASN A 32 -11.958 5.450 3.973 1.00 0.00 O ATOM 449 CB ASN A 32 -13.076 8.585 4.862 1.00 0.00 C ATOM 450 CG ASN A 32 -13.614 9.107 6.180 1.00 0.00 C ATOM 451 OD1 ASN A 32 -13.147 8.719 7.251 1.00 0.00 O ATOM 452 ND2 ASN A 32 -14.602 9.991 6.107 1.00 0.00 N ATOM 0 H ASN A 32 -10.741 9.323 5.150 1.00 0.00 H new ATOM 0 HA ASN A 32 -12.118 6.992 5.939 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -12.734 9.423 4.255 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -13.881 8.099 4.311 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -15.005 10.377 6.961 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -14.958 10.284 5.197 1.00 0.00 H new ATOM 459 N GLY A 33 -11.611 7.252 2.671 1.00 0.00 N ATOM 460 CA GLY A 33 -11.505 6.463 1.458 1.00 0.00 C ATOM 461 C GLY A 33 -10.747 5.168 1.673 1.00 0.00 C ATOM 462 O GLY A 33 -11.134 4.120 1.156 1.00 0.00 O ATOM 0 H GLY A 33 -11.504 8.258 2.539 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.505 6.238 1.086 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.004 7.050 0.689 1.00 0.00 H new ATOM 466 N PHE A 34 -9.661 5.239 2.437 1.00 0.00 N ATOM 467 CA PHE A 34 -8.845 4.064 2.717 1.00 0.00 C ATOM 468 C PHE A 34 -9.666 2.985 3.416 1.00 0.00 C ATOM 469 O PHE A 34 -9.647 1.819 3.018 1.00 0.00 O ATOM 470 CB PHE A 34 -7.643 4.447 3.582 1.00 0.00 C ATOM 471 CG PHE A 34 -6.690 3.310 3.820 1.00 0.00 C ATOM 472 CD1 PHE A 34 -5.948 2.781 2.777 1.00 0.00 C ATOM 473 CD2 PHE A 34 -6.536 2.772 5.088 1.00 0.00 C ATOM 474 CE1 PHE A 34 -5.071 1.735 2.994 1.00 0.00 C ATOM 475 CE2 PHE A 34 -5.660 1.726 5.311 1.00 0.00 C ATOM 476 CZ PHE A 34 -4.926 1.207 4.262 1.00 0.00 C ATOM 0 H PHE A 34 -9.326 6.098 2.873 1.00 0.00 H new ATOM 0 HA PHE A 34 -8.488 3.665 1.767 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -7.107 5.266 3.103 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -8.000 4.819 4.542 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -6.056 3.190 1.783 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.107 3.175 5.912 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.499 1.331 2.172 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.550 1.315 6.304 1.00 0.00 H new ATOM 0 HZ PHE A 34 -4.240 0.390 4.433 1.00 0.00 H new ATOM 486 N LEU A 35 -10.387 3.382 4.459 1.00 0.00 N ATOM 487 CA LEU A 35 -11.216 2.449 5.215 1.00 0.00 C ATOM 488 C LEU A 35 -12.260 1.796 4.316 1.00 0.00 C ATOM 489 O LEU A 35 -12.385 0.572 4.282 1.00 0.00 O ATOM 490 CB LEU A 35 -11.905 3.173 6.374 1.00 0.00 C ATOM 491 CG LEU A 35 -11.039 3.447 7.604 1.00 0.00 C ATOM 492 CD1 LEU A 35 -11.714 4.458 8.517 1.00 0.00 C ATOM 493 CD2 LEU A 35 -10.753 2.155 8.354 1.00 0.00 C ATOM 0 H LEU A 35 -10.414 4.343 4.800 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.569 1.668 5.615 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -12.288 4.124 6.005 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -12.766 2.581 6.685 1.00 0.00 H new ATOM 0 HG LEU A 35 -10.090 3.867 7.270 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -11.083 4.641 9.387 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -11.866 5.392 7.976 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -12.678 4.067 8.843 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -10.136 2.370 9.226 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -11.692 1.706 8.676 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -10.226 1.462 7.698 1.00 0.00 H new ATOM 505 N GLU A 36 -13.005 2.621 3.587 1.00 0.00 N ATOM 506 CA GLU A 36 -14.038 2.122 2.686 1.00 0.00 C ATOM 507 C GLU A 36 -13.467 1.079 1.729 1.00 0.00 C ATOM 508 O GLU A 36 -14.180 0.185 1.272 1.00 0.00 O ATOM 509 CB GLU A 36 -14.654 3.275 1.892 1.00 0.00 C ATOM 510 CG GLU A 36 -15.703 4.056 2.666 1.00 0.00 C ATOM 511 CD GLU A 36 -16.751 4.678 1.764 1.00 0.00 C ATOM 512 OE1 GLU A 36 -17.210 3.991 0.828 1.00 0.00 O ATOM 513 OE2 GLU A 36 -17.112 5.851 1.995 1.00 0.00 O ATOM 0 H GLU A 36 -12.913 3.637 3.602 1.00 0.00 H new ATOM 0 HA GLU A 36 -14.814 1.651 3.289 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -13.861 3.956 1.583 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -15.106 2.878 0.983 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -16.191 3.392 3.380 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -15.214 4.841 3.243 1.00 0.00 H new ATOM 520 N ILE A 37 -12.178 1.201 1.431 1.00 0.00 N ATOM 521 CA ILE A 37 -11.512 0.270 0.529 1.00 0.00 C ATOM 522 C ILE A 37 -11.161 -1.031 1.244 1.00 0.00 C ATOM 523 O ILE A 37 -11.092 -2.092 0.624 1.00 0.00 O ATOM 524 CB ILE A 37 -10.227 0.880 -0.062 1.00 0.00 C ATOM 525 CG1 ILE A 37 -10.575 1.956 -1.093 1.00 0.00 C ATOM 526 CG2 ILE A 37 -9.366 -0.205 -0.691 1.00 0.00 C ATOM 527 CD1 ILE A 37 -9.537 3.051 -1.196 1.00 0.00 C ATOM 0 H ILE A 37 -11.574 1.935 1.801 1.00 0.00 H new ATOM 0 HA ILE A 37 -12.211 0.061 -0.281 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.659 1.345 0.744 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.695 1.487 -2.070 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.536 2.400 -0.833 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.462 0.242 -1.104 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.094 -0.939 0.067 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -9.924 -0.696 -1.488 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.849 3.779 -1.945 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.433 3.546 -0.230 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.580 2.619 -1.487 1.00 0.00 H new ATOM 539 N MET A 38 -10.942 -0.941 2.551 1.00 0.00 N ATOM 540 CA MET A 38 -10.601 -2.112 3.351 1.00 0.00 C ATOM 541 C MET A 38 -11.781 -3.075 3.435 1.00 0.00 C ATOM 542 O MET A 38 -11.619 -4.287 3.288 1.00 0.00 O ATOM 543 CB MET A 38 -10.173 -1.688 4.758 1.00 0.00 C ATOM 544 CG MET A 38 -8.685 -1.403 4.880 1.00 0.00 C ATOM 545 SD MET A 38 -7.730 -2.870 5.311 1.00 0.00 S ATOM 546 CE MET A 38 -7.094 -3.344 3.705 1.00 0.00 C ATOM 0 H MET A 38 -10.994 -0.070 3.079 1.00 0.00 H new ATOM 0 HA MET A 38 -9.770 -2.624 2.865 1.00 0.00 H new ATOM 0 HB2 MET A 38 -10.730 -0.796 5.045 1.00 0.00 H new ATOM 0 HB3 MET A 38 -10.443 -2.474 5.463 1.00 0.00 H new ATOM 0 HG2 MET A 38 -8.318 -0.999 3.936 1.00 0.00 H new ATOM 0 HG3 MET A 38 -8.527 -0.636 5.638 1.00 0.00 H new ATOM 0 HE1 MET A 38 -6.216 -3.976 3.834 1.00 0.00 H new ATOM 0 HE2 MET A 38 -7.860 -3.894 3.158 1.00 0.00 H new ATOM 0 HE3 MET A 38 -6.819 -2.451 3.144 1.00 0.00 H new ATOM 556 N LYS A 39 -12.969 -2.529 3.672 1.00 0.00 N ATOM 557 CA LYS A 39 -14.177 -3.339 3.774 1.00 0.00 C ATOM 558 C LYS A 39 -14.276 -4.318 2.609 1.00 0.00 C ATOM 559 O LYS A 39 -14.556 -5.500 2.802 1.00 0.00 O ATOM 560 CB LYS A 39 -15.416 -2.442 3.807 1.00 0.00 C ATOM 561 CG LYS A 39 -15.626 -1.742 5.139 1.00 0.00 C ATOM 562 CD LYS A 39 -16.700 -0.672 5.044 1.00 0.00 C ATOM 563 CE LYS A 39 -16.906 0.031 6.377 1.00 0.00 C ATOM 564 NZ LYS A 39 -18.294 0.549 6.523 1.00 0.00 N ATOM 0 H LYS A 39 -13.121 -1.528 3.797 1.00 0.00 H new ATOM 0 HA LYS A 39 -14.124 -3.910 4.701 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -15.332 -1.691 3.021 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -16.296 -3.044 3.580 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -15.907 -2.475 5.896 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -14.689 -1.290 5.465 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -16.421 0.059 4.285 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -17.638 -1.124 4.721 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -16.690 -0.662 7.190 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -16.199 0.856 6.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -18.393 1.021 7.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -18.492 1.230 5.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -18.967 -0.241 6.465 1.00 0.00 H new ATOM 578 N GLU A 40 -14.043 -3.817 1.399 1.00 0.00 N ATOM 579 CA GLU A 40 -14.106 -4.649 0.204 1.00 0.00 C ATOM 580 C GLU A 40 -13.273 -5.916 0.378 1.00 0.00 C ATOM 581 O GLU A 40 -13.732 -7.020 0.085 1.00 0.00 O ATOM 582 CB GLU A 40 -13.615 -3.866 -1.016 1.00 0.00 C ATOM 583 CG GLU A 40 -14.593 -2.804 -1.491 1.00 0.00 C ATOM 584 CD GLU A 40 -15.714 -3.378 -2.335 1.00 0.00 C ATOM 585 OE1 GLU A 40 -16.015 -4.580 -2.184 1.00 0.00 O ATOM 586 OE2 GLU A 40 -16.291 -2.623 -3.146 1.00 0.00 O ATOM 0 H GLU A 40 -13.809 -2.840 1.222 1.00 0.00 H new ATOM 0 HA GLU A 40 -15.146 -4.937 0.048 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -12.665 -3.391 -0.774 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -13.424 -4.563 -1.832 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -15.019 -2.295 -0.626 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -14.055 -2.053 -2.070 1.00 0.00 H new ATOM 593 N PHE A 41 -12.044 -5.747 0.856 1.00 0.00 N ATOM 594 CA PHE A 41 -11.145 -6.876 1.068 1.00 0.00 C ATOM 595 C PHE A 41 -11.651 -7.770 2.196 1.00 0.00 C ATOM 596 O PHE A 41 -11.960 -8.942 1.984 1.00 0.00 O ATOM 597 CB PHE A 41 -9.735 -6.378 1.389 1.00 0.00 C ATOM 598 CG PHE A 41 -8.756 -7.484 1.660 1.00 0.00 C ATOM 599 CD1 PHE A 41 -8.321 -8.309 0.635 1.00 0.00 C ATOM 600 CD2 PHE A 41 -8.270 -7.699 2.940 1.00 0.00 C ATOM 601 CE1 PHE A 41 -7.420 -9.328 0.881 1.00 0.00 C ATOM 602 CE2 PHE A 41 -7.368 -8.716 3.191 1.00 0.00 C ATOM 603 CZ PHE A 41 -6.944 -9.532 2.161 1.00 0.00 C ATOM 0 H PHE A 41 -11.648 -4.840 1.104 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.115 -7.463 0.150 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -9.371 -5.778 0.555 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.779 -5.722 2.258 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -8.690 -8.154 -0.368 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.600 -7.065 3.750 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -7.089 -9.964 0.073 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -6.995 -8.872 4.192 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.241 -10.328 2.356 1.00 0.00 H new ATOM 613 N LYS A 42 -11.732 -7.207 3.397 1.00 0.00 N ATOM 614 CA LYS A 42 -12.200 -7.950 4.561 1.00 0.00 C ATOM 615 C LYS A 42 -13.496 -8.692 4.248 1.00 0.00 C ATOM 616 O LYS A 42 -13.751 -9.769 4.785 1.00 0.00 O ATOM 617 CB LYS A 42 -12.415 -7.003 5.744 1.00 0.00 C ATOM 618 CG LYS A 42 -13.819 -6.429 5.816 1.00 0.00 C ATOM 619 CD LYS A 42 -14.739 -7.306 6.648 1.00 0.00 C ATOM 620 CE LYS A 42 -16.183 -7.199 6.183 1.00 0.00 C ATOM 621 NZ LYS A 42 -17.143 -7.534 7.272 1.00 0.00 N ATOM 0 H LYS A 42 -11.479 -6.238 3.590 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.437 -8.682 4.824 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -12.202 -7.537 6.670 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -11.699 -6.183 5.677 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -13.782 -5.428 6.246 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -14.224 -6.328 4.809 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -14.411 -8.343 6.583 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -14.671 -7.015 7.696 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -16.376 -6.187 5.827 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -16.343 -7.869 5.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -18.116 -7.449 6.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -16.976 -8.509 7.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -17.008 -6.878 8.068 1.00 0.00 H new ATOM 635 N SER A 43 -14.310 -8.108 3.374 1.00 0.00 N ATOM 636 CA SER A 43 -15.580 -8.713 2.991 1.00 0.00 C ATOM 637 C SER A 43 -15.378 -9.749 1.888 1.00 0.00 C ATOM 638 O SER A 43 -16.313 -10.090 1.165 1.00 0.00 O ATOM 639 CB SER A 43 -16.561 -7.637 2.522 1.00 0.00 C ATOM 640 OG SER A 43 -16.421 -7.389 1.133 1.00 0.00 O ATOM 0 H SER A 43 -14.113 -7.217 2.918 1.00 0.00 H new ATOM 0 HA SER A 43 -15.993 -9.215 3.866 1.00 0.00 H new ATOM 0 HB2 SER A 43 -17.582 -7.953 2.737 1.00 0.00 H new ATOM 0 HB3 SER A 43 -16.388 -6.716 3.078 1.00 0.00 H new ATOM 0 HG SER A 43 -15.472 -7.283 0.914 1.00 0.00 H new ATOM 646 N GLN A 44 -14.151 -10.244 1.768 1.00 0.00 N ATOM 647 CA GLN A 44 -13.826 -11.240 0.754 1.00 0.00 C ATOM 648 C GLN A 44 -14.441 -10.868 -0.591 1.00 0.00 C ATOM 649 O GLN A 44 -14.962 -11.726 -1.304 1.00 0.00 O ATOM 650 CB GLN A 44 -14.317 -12.621 1.189 1.00 0.00 C ATOM 651 CG GLN A 44 -13.818 -13.040 2.562 1.00 0.00 C ATOM 652 CD GLN A 44 -13.690 -14.544 2.703 1.00 0.00 C ATOM 653 OE1 GLN A 44 -12.591 -15.072 2.878 1.00 0.00 O ATOM 654 NE2 GLN A 44 -14.816 -15.244 2.628 1.00 0.00 N ATOM 0 H GLN A 44 -13.366 -9.972 2.360 1.00 0.00 H new ATOM 0 HA GLN A 44 -12.742 -11.267 0.642 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -15.407 -12.626 1.191 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -13.996 -13.359 0.454 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -12.849 -12.578 2.749 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -14.502 -12.665 3.323 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -15.705 -14.766 2.482 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.792 -16.260 2.716 1.00 0.00 H new ATOM 663 N SER A 45 -14.378 -9.585 -0.931 1.00 0.00 N ATOM 664 CA SER A 45 -14.934 -9.099 -2.189 1.00 0.00 C ATOM 665 C SER A 45 -13.832 -8.885 -3.222 1.00 0.00 C ATOM 666 O SER A 45 -13.979 -9.254 -4.388 1.00 0.00 O ATOM 667 CB SER A 45 -15.698 -7.793 -1.962 1.00 0.00 C ATOM 668 OG SER A 45 -16.567 -7.516 -3.047 1.00 0.00 O ATOM 0 H SER A 45 -13.948 -8.863 -0.353 1.00 0.00 H new ATOM 0 HA SER A 45 -15.623 -9.853 -2.570 1.00 0.00 H new ATOM 0 HB2 SER A 45 -16.274 -7.860 -1.039 1.00 0.00 H new ATOM 0 HB3 SER A 45 -14.992 -6.972 -1.838 1.00 0.00 H new ATOM 0 HG SER A 45 -16.681 -6.547 -3.135 1.00 0.00 H new ATOM 674 N ILE A 46 -12.729 -8.286 -2.786 1.00 0.00 N ATOM 675 CA ILE A 46 -11.602 -8.023 -3.672 1.00 0.00 C ATOM 676 C ILE A 46 -10.410 -8.908 -3.322 1.00 0.00 C ATOM 677 O ILE A 46 -10.352 -9.490 -2.239 1.00 0.00 O ATOM 678 CB ILE A 46 -11.168 -6.547 -3.607 1.00 0.00 C ATOM 679 CG1 ILE A 46 -10.724 -6.185 -2.189 1.00 0.00 C ATOM 680 CG2 ILE A 46 -12.302 -5.641 -4.061 1.00 0.00 C ATOM 681 CD1 ILE A 46 -10.251 -4.755 -2.050 1.00 0.00 C ATOM 0 H ILE A 46 -12.592 -7.974 -1.825 1.00 0.00 H new ATOM 0 HA ILE A 46 -11.936 -8.251 -4.684 1.00 0.00 H new ATOM 0 HB ILE A 46 -10.323 -6.402 -4.280 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -11.554 -6.353 -1.503 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -9.920 -6.856 -1.886 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -11.980 -4.601 -4.009 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.575 -5.886 -5.088 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -13.166 -5.786 -3.412 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -9.952 -4.569 -1.018 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -9.400 -4.587 -2.710 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -11.060 -4.076 -2.321 1.00 0.00 H new ATOM 693 N ASP A 47 -9.460 -9.003 -4.246 1.00 0.00 N ATOM 694 CA ASP A 47 -8.267 -9.814 -4.035 1.00 0.00 C ATOM 695 C ASP A 47 -7.131 -8.971 -3.464 1.00 0.00 C ATOM 696 O ASP A 47 -7.257 -7.755 -3.319 1.00 0.00 O ATOM 697 CB ASP A 47 -7.826 -10.463 -5.348 1.00 0.00 C ATOM 698 CG ASP A 47 -8.924 -11.299 -5.978 1.00 0.00 C ATOM 699 OD1 ASP A 47 -10.051 -10.783 -6.127 1.00 0.00 O ATOM 700 OD2 ASP A 47 -8.654 -12.468 -6.322 1.00 0.00 O ATOM 0 H ASP A 47 -9.493 -8.528 -5.148 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.512 -10.596 -3.317 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.517 -9.687 -6.048 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.955 -11.092 -5.165 1.00 0.00 H new ATOM 705 N THR A 48 -6.020 -9.626 -3.139 1.00 0.00 N ATOM 706 CA THR A 48 -4.863 -8.939 -2.581 1.00 0.00 C ATOM 707 C THR A 48 -4.535 -7.680 -3.376 1.00 0.00 C ATOM 708 O THR A 48 -4.525 -6.568 -2.847 1.00 0.00 O ATOM 709 CB THR A 48 -3.624 -9.853 -2.557 1.00 0.00 C ATOM 710 OG1 THR A 48 -3.551 -10.546 -1.306 1.00 0.00 O ATOM 711 CG2 THR A 48 -2.351 -9.047 -2.770 1.00 0.00 C ATOM 0 H THR A 48 -5.898 -10.632 -3.253 1.00 0.00 H new ATOM 0 HA THR A 48 -5.122 -8.664 -1.559 1.00 0.00 H new ATOM 0 HB THR A 48 -3.718 -10.575 -3.368 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.761 -11.126 -1.299 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.490 -9.715 -2.749 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.396 -8.544 -3.736 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.254 -8.304 -1.978 1.00 0.00 H new ATOM 719 N PRO A 49 -4.262 -7.855 -4.677 1.00 0.00 N ATOM 720 CA PRO A 49 -3.931 -6.742 -5.573 1.00 0.00 C ATOM 721 C PRO A 49 -5.130 -5.840 -5.845 1.00 0.00 C ATOM 722 O PRO A 49 -4.984 -4.740 -6.376 1.00 0.00 O ATOM 723 CB PRO A 49 -3.486 -7.444 -6.859 1.00 0.00 C ATOM 724 CG PRO A 49 -4.171 -8.766 -6.825 1.00 0.00 C ATOM 725 CD PRO A 49 -4.257 -9.151 -5.374 1.00 0.00 C ATOM 0 HA PRO A 49 -3.174 -6.085 -5.145 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -3.773 -6.872 -7.742 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.403 -7.560 -6.892 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.163 -8.703 -7.271 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -3.612 -9.510 -7.394 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.160 -9.724 -5.163 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.410 -9.767 -5.071 1.00 0.00 H new ATOM 733 N GLY A 50 -6.317 -6.314 -5.478 1.00 0.00 N ATOM 734 CA GLY A 50 -7.524 -5.537 -5.690 1.00 0.00 C ATOM 735 C GLY A 50 -7.620 -4.348 -4.755 1.00 0.00 C ATOM 736 O GLY A 50 -8.185 -3.314 -5.110 1.00 0.00 O ATOM 0 H GLY A 50 -6.464 -7.222 -5.038 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.550 -5.187 -6.722 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -8.394 -6.178 -5.548 1.00 0.00 H new ATOM 740 N VAL A 51 -7.069 -4.495 -3.554 1.00 0.00 N ATOM 741 CA VAL A 51 -7.096 -3.426 -2.564 1.00 0.00 C ATOM 742 C VAL A 51 -5.948 -2.446 -2.783 1.00 0.00 C ATOM 743 O VAL A 51 -5.961 -1.332 -2.257 1.00 0.00 O ATOM 744 CB VAL A 51 -7.013 -3.985 -1.132 1.00 0.00 C ATOM 745 CG1 VAL A 51 -5.573 -4.316 -0.770 1.00 0.00 C ATOM 746 CG2 VAL A 51 -7.607 -2.996 -0.139 1.00 0.00 C ATOM 0 H VAL A 51 -6.598 -5.345 -3.244 1.00 0.00 H new ATOM 0 HA VAL A 51 -8.045 -2.904 -2.687 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.595 -4.906 -1.086 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -5.534 -4.710 0.246 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.186 -5.063 -1.464 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.965 -3.413 -0.832 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -7.540 -3.407 0.868 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -7.054 -2.058 -0.185 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -8.652 -2.814 -0.388 1.00 0.00 H new ATOM 756 N ILE A 52 -4.958 -2.867 -3.562 1.00 0.00 N ATOM 757 CA ILE A 52 -3.803 -2.026 -3.851 1.00 0.00 C ATOM 758 C ILE A 52 -4.127 -1.000 -4.932 1.00 0.00 C ATOM 759 O ILE A 52 -3.859 0.191 -4.772 1.00 0.00 O ATOM 760 CB ILE A 52 -2.594 -2.866 -4.302 1.00 0.00 C ATOM 761 CG1 ILE A 52 -2.180 -3.839 -3.197 1.00 0.00 C ATOM 762 CG2 ILE A 52 -1.431 -1.960 -4.681 1.00 0.00 C ATOM 763 CD1 ILE A 52 -1.125 -4.833 -3.630 1.00 0.00 C ATOM 0 H ILE A 52 -4.932 -3.786 -4.005 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.550 -1.508 -2.926 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.880 -3.444 -5.181 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.805 -3.271 -2.346 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.060 -4.382 -2.854 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -0.584 -2.569 -4.998 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.732 -1.304 -5.498 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.143 -1.358 -3.819 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.881 -5.491 -2.796 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.504 -5.427 -4.461 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.229 -4.298 -3.945 1.00 0.00 H new ATOM 775 N ARG A 53 -4.708 -1.470 -6.031 1.00 0.00 N ATOM 776 CA ARG A 53 -5.070 -0.594 -7.138 1.00 0.00 C ATOM 777 C ARG A 53 -5.918 0.577 -6.651 1.00 0.00 C ATOM 778 O ARG A 53 -5.821 1.687 -7.173 1.00 0.00 O ATOM 779 CB ARG A 53 -5.831 -1.378 -8.209 1.00 0.00 C ATOM 780 CG ARG A 53 -7.326 -1.470 -7.950 1.00 0.00 C ATOM 781 CD ARG A 53 -8.001 -2.429 -8.917 1.00 0.00 C ATOM 782 NE ARG A 53 -9.285 -2.905 -8.408 1.00 0.00 N ATOM 783 CZ ARG A 53 -10.001 -3.857 -8.997 1.00 0.00 C ATOM 784 NH1 ARG A 53 -9.562 -4.431 -10.108 1.00 0.00 N ATOM 785 NH2 ARG A 53 -11.160 -4.236 -8.474 1.00 0.00 N ATOM 0 H ARG A 53 -4.938 -2.453 -6.178 1.00 0.00 H new ATOM 0 HA ARG A 53 -4.151 -0.199 -7.571 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -5.667 -0.906 -9.178 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -5.419 -2.385 -8.271 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -7.499 -1.802 -6.926 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -7.774 -0.481 -8.044 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -8.153 -1.931 -9.875 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -7.345 -3.280 -9.100 1.00 0.00 H new ATOM 0 HE ARG A 53 -9.652 -2.484 -7.554 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -8.672 -4.142 -10.514 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -10.114 -5.161 -10.557 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -11.502 -3.797 -7.619 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -11.709 -4.967 -8.927 1.00 0.00 H new ATOM 799 N ARG A 54 -6.750 0.320 -5.646 1.00 0.00 N ATOM 800 CA ARG A 54 -7.616 1.352 -5.089 1.00 0.00 C ATOM 801 C ARG A 54 -6.817 2.328 -4.230 1.00 0.00 C ATOM 802 O ARG A 54 -6.850 3.538 -4.453 1.00 0.00 O ATOM 803 CB ARG A 54 -8.730 0.716 -4.255 1.00 0.00 C ATOM 804 CG ARG A 54 -9.949 0.316 -5.070 1.00 0.00 C ATOM 805 CD ARG A 54 -10.904 1.486 -5.255 1.00 0.00 C ATOM 806 NE ARG A 54 -11.792 1.292 -6.398 1.00 0.00 N ATOM 807 CZ ARG A 54 -11.409 1.447 -7.661 1.00 0.00 C ATOM 808 NH1 ARG A 54 -10.161 1.796 -7.941 1.00 0.00 N ATOM 809 NH2 ARG A 54 -12.276 1.252 -8.647 1.00 0.00 N ATOM 0 H ARG A 54 -6.842 -0.593 -5.202 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.060 1.904 -5.917 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.336 -0.166 -3.750 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.037 1.417 -3.479 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.631 -0.053 -6.045 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.468 -0.503 -4.573 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.499 1.614 -4.351 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.331 2.403 -5.392 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.759 1.023 -6.217 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -9.492 1.946 -7.186 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -9.870 1.914 -8.911 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -13.237 0.983 -8.435 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -11.981 1.371 -9.616 1.00 0.00 H new ATOM 823 N VAL A 55 -6.100 1.793 -3.247 1.00 0.00 N ATOM 824 CA VAL A 55 -5.291 2.616 -2.356 1.00 0.00 C ATOM 825 C VAL A 55 -4.319 3.487 -3.143 1.00 0.00 C ATOM 826 O VAL A 55 -4.095 4.649 -2.802 1.00 0.00 O ATOM 827 CB VAL A 55 -4.497 1.750 -1.359 1.00 0.00 C ATOM 828 CG1 VAL A 55 -3.426 2.579 -0.667 1.00 0.00 C ATOM 829 CG2 VAL A 55 -5.433 1.117 -0.341 1.00 0.00 C ATOM 0 H VAL A 55 -6.063 0.793 -3.048 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.980 3.255 -1.803 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.003 0.950 -1.911 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.876 1.951 0.033 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.739 2.980 -1.412 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.895 3.401 -0.126 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.856 0.509 0.355 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.956 1.900 0.208 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.159 0.488 -0.856 1.00 0.00 H new ATOM 839 N SER A 56 -3.744 2.918 -4.197 1.00 0.00 N ATOM 840 CA SER A 56 -2.792 3.642 -5.032 1.00 0.00 C ATOM 841 C SER A 56 -3.397 4.947 -5.539 1.00 0.00 C ATOM 842 O SER A 56 -2.697 5.947 -5.698 1.00 0.00 O ATOM 843 CB SER A 56 -2.356 2.775 -6.215 1.00 0.00 C ATOM 844 OG SER A 56 -3.473 2.357 -6.980 1.00 0.00 O ATOM 0 H SER A 56 -3.920 1.958 -4.493 1.00 0.00 H new ATOM 0 HA SER A 56 -1.919 3.879 -4.423 1.00 0.00 H new ATOM 0 HB2 SER A 56 -1.668 3.336 -6.847 1.00 0.00 H new ATOM 0 HB3 SER A 56 -1.814 1.902 -5.850 1.00 0.00 H new ATOM 0 HG SER A 56 -4.299 2.608 -6.516 1.00 0.00 H new ATOM 850 N GLN A 57 -4.702 4.928 -5.792 1.00 0.00 N ATOM 851 CA GLN A 57 -5.402 6.110 -6.282 1.00 0.00 C ATOM 852 C GLN A 57 -5.659 7.099 -5.150 1.00 0.00 C ATOM 853 O GLN A 57 -5.579 8.313 -5.343 1.00 0.00 O ATOM 854 CB GLN A 57 -6.726 5.709 -6.936 1.00 0.00 C ATOM 855 CG GLN A 57 -6.555 4.972 -8.254 1.00 0.00 C ATOM 856 CD GLN A 57 -6.155 5.892 -9.390 1.00 0.00 C ATOM 857 OE1 GLN A 57 -5.722 7.023 -9.166 1.00 0.00 O ATOM 858 NE2 GLN A 57 -6.298 5.411 -10.620 1.00 0.00 N ATOM 0 H GLN A 57 -5.295 4.108 -5.666 1.00 0.00 H new ATOM 0 HA GLN A 57 -4.769 6.594 -7.026 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -7.286 5.077 -6.246 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -7.324 6.604 -7.105 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.798 4.196 -8.136 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -7.489 4.471 -8.509 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -6.661 4.468 -10.760 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -6.045 5.985 -11.425 1.00 0.00 H new ATOM 867 N LEU A 58 -5.968 6.573 -3.970 1.00 0.00 N ATOM 868 CA LEU A 58 -6.238 7.410 -2.806 1.00 0.00 C ATOM 869 C LEU A 58 -5.009 8.232 -2.430 1.00 0.00 C ATOM 870 O LEU A 58 -5.100 9.440 -2.213 1.00 0.00 O ATOM 871 CB LEU A 58 -6.669 6.546 -1.621 1.00 0.00 C ATOM 872 CG LEU A 58 -6.713 7.244 -0.261 1.00 0.00 C ATOM 873 CD1 LEU A 58 -7.895 8.199 -0.189 1.00 0.00 C ATOM 874 CD2 LEU A 58 -6.782 6.221 0.862 1.00 0.00 C ATOM 0 H LEU A 58 -6.038 5.571 -3.794 1.00 0.00 H new ATOM 0 HA LEU A 58 -7.047 8.095 -3.061 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -7.660 6.143 -1.832 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -5.989 5.698 -1.549 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.797 7.823 -0.142 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.910 8.686 0.786 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.802 8.953 -0.970 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.821 7.643 -0.331 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.813 6.736 1.822 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.680 5.614 0.747 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.903 5.578 0.823 1.00 0.00 H new ATOM 886 N PHE A 59 -3.859 7.569 -2.358 1.00 0.00 N ATOM 887 CA PHE A 59 -2.611 8.238 -2.010 1.00 0.00 C ATOM 888 C PHE A 59 -1.792 8.545 -3.260 1.00 0.00 C ATOM 889 O PHE A 59 -0.577 8.344 -3.284 1.00 0.00 O ATOM 890 CB PHE A 59 -1.794 7.370 -1.050 1.00 0.00 C ATOM 891 CG PHE A 59 -2.564 6.925 0.160 1.00 0.00 C ATOM 892 CD1 PHE A 59 -3.600 7.697 0.660 1.00 0.00 C ATOM 893 CD2 PHE A 59 -2.251 5.736 0.797 1.00 0.00 C ATOM 894 CE1 PHE A 59 -4.310 7.290 1.774 1.00 0.00 C ATOM 895 CE2 PHE A 59 -2.958 5.323 1.912 1.00 0.00 C ATOM 896 CZ PHE A 59 -3.989 6.101 2.400 1.00 0.00 C ATOM 0 H PHE A 59 -3.766 6.569 -2.536 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.856 9.179 -1.518 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -1.434 6.491 -1.585 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.916 7.928 -0.726 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -3.856 8.627 0.174 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.446 5.124 0.419 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -5.115 7.901 2.155 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.704 4.394 2.400 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.544 5.781 3.270 1.00 0.00 H new ATOM 906 N HIS A 60 -2.466 9.032 -4.297 1.00 0.00 N ATOM 907 CA HIS A 60 -1.801 9.368 -5.551 1.00 0.00 C ATOM 908 C HIS A 60 -0.749 10.452 -5.335 1.00 0.00 C ATOM 909 O HIS A 60 0.248 10.513 -6.054 1.00 0.00 O ATOM 910 CB HIS A 60 -2.824 9.833 -6.587 1.00 0.00 C ATOM 911 CG HIS A 60 -3.405 11.181 -6.291 1.00 0.00 C ATOM 912 ND1 HIS A 60 -3.555 12.162 -7.249 1.00 0.00 N ATOM 913 CD2 HIS A 60 -3.876 11.709 -5.137 1.00 0.00 C ATOM 914 CE1 HIS A 60 -4.091 13.236 -6.696 1.00 0.00 C ATOM 915 NE2 HIS A 60 -4.296 12.986 -5.415 1.00 0.00 N ATOM 0 H HIS A 60 -3.472 9.203 -4.294 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.303 8.472 -5.921 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.350 9.858 -7.568 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.631 9.103 -6.642 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.914 11.217 -4.176 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.322 14.160 -7.205 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -4.701 13.636 -4.742 1.00 0.00 H new ATOM 924 N GLU A 61 -0.980 11.305 -4.342 1.00 0.00 N ATOM 925 CA GLU A 61 -0.053 12.387 -4.034 1.00 0.00 C ATOM 926 C GLU A 61 1.069 11.899 -3.122 1.00 0.00 C ATOM 927 O GLU A 61 1.976 12.657 -2.775 1.00 0.00 O ATOM 928 CB GLU A 61 -0.794 13.551 -3.372 1.00 0.00 C ATOM 929 CG GLU A 61 -1.507 14.459 -4.360 1.00 0.00 C ATOM 930 CD GLU A 61 -0.545 15.228 -5.244 1.00 0.00 C ATOM 931 OE1 GLU A 61 0.129 16.145 -4.729 1.00 0.00 O ATOM 932 OE2 GLU A 61 -0.466 14.914 -6.450 1.00 0.00 O ATOM 0 H GLU A 61 -1.801 11.268 -3.738 1.00 0.00 H new ATOM 0 HA GLU A 61 0.387 12.732 -4.970 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.523 13.152 -2.666 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -0.083 14.143 -2.796 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -2.170 13.860 -4.985 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -2.134 15.163 -3.813 1.00 0.00 H new ATOM 939 N HIS A 62 1.001 10.629 -2.737 1.00 0.00 N ATOM 940 CA HIS A 62 2.010 10.039 -1.865 1.00 0.00 C ATOM 941 C HIS A 62 2.506 8.711 -2.429 1.00 0.00 C ATOM 942 O HIS A 62 2.037 7.636 -2.055 1.00 0.00 O ATOM 943 CB HIS A 62 1.442 9.830 -0.461 1.00 0.00 C ATOM 944 CG HIS A 62 0.753 11.038 0.092 1.00 0.00 C ATOM 945 ND1 HIS A 62 1.420 12.051 0.749 1.00 0.00 N ATOM 946 CD2 HIS A 62 -0.553 11.395 0.083 1.00 0.00 C ATOM 947 CE1 HIS A 62 0.554 12.977 1.120 1.00 0.00 C ATOM 948 NE2 HIS A 62 -0.650 12.603 0.728 1.00 0.00 N ATOM 0 H HIS A 62 0.258 9.988 -3.015 1.00 0.00 H new ATOM 0 HA HIS A 62 2.853 10.727 -1.809 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.738 8.998 -0.483 1.00 0.00 H new ATOM 0 HB3 HIS A 62 2.252 9.544 0.211 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.367 10.834 -0.351 1.00 0.00 H new ATOM 0 HE1 HIS A 62 0.791 13.886 1.653 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -1.512 13.127 0.880 1.00 0.00 H new ATOM 957 N PRO A 63 3.477 8.785 -3.351 1.00 0.00 N ATOM 958 CA PRO A 63 4.057 7.598 -3.987 1.00 0.00 C ATOM 959 C PRO A 63 4.904 6.778 -3.019 1.00 0.00 C ATOM 960 O PRO A 63 5.190 5.607 -3.269 1.00 0.00 O ATOM 961 CB PRO A 63 4.932 8.182 -5.099 1.00 0.00 C ATOM 962 CG PRO A 63 5.274 9.554 -4.630 1.00 0.00 C ATOM 963 CD PRO A 63 4.084 10.032 -3.845 1.00 0.00 C ATOM 0 HA PRO A 63 3.290 6.912 -4.346 1.00 0.00 H new ATOM 0 HB2 PRO A 63 5.828 7.582 -5.254 1.00 0.00 H new ATOM 0 HB3 PRO A 63 4.399 8.210 -6.049 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.171 9.542 -4.011 1.00 0.00 H new ATOM 0 HG3 PRO A 63 5.477 10.215 -5.473 1.00 0.00 H new ATOM 0 HD2 PRO A 63 4.380 10.687 -3.025 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.391 10.596 -4.469 1.00 0.00 H new ATOM 971 N ASP A 64 5.301 7.400 -1.915 1.00 0.00 N ATOM 972 CA ASP A 64 6.114 6.727 -0.908 1.00 0.00 C ATOM 973 C ASP A 64 5.271 5.754 -0.090 1.00 0.00 C ATOM 974 O ASP A 64 5.713 4.650 0.232 1.00 0.00 O ATOM 975 CB ASP A 64 6.772 7.752 0.016 1.00 0.00 C ATOM 976 CG ASP A 64 7.970 8.425 -0.625 1.00 0.00 C ATOM 977 OD1 ASP A 64 9.085 7.870 -0.528 1.00 0.00 O ATOM 978 OD2 ASP A 64 7.793 9.505 -1.225 1.00 0.00 O ATOM 0 H ASP A 64 5.073 8.369 -1.694 1.00 0.00 H new ATOM 0 HA ASP A 64 6.891 6.162 -1.423 1.00 0.00 H new ATOM 0 HB2 ASP A 64 6.039 8.509 0.294 1.00 0.00 H new ATOM 0 HB3 ASP A 64 7.085 7.259 0.936 1.00 0.00 H new ATOM 983 N LEU A 65 4.054 6.170 0.244 1.00 0.00 N ATOM 984 CA LEU A 65 3.148 5.336 1.026 1.00 0.00 C ATOM 985 C LEU A 65 2.595 4.192 0.181 1.00 0.00 C ATOM 986 O LEU A 65 2.341 3.099 0.689 1.00 0.00 O ATOM 987 CB LEU A 65 1.998 6.178 1.579 1.00 0.00 C ATOM 988 CG LEU A 65 2.231 6.815 2.950 1.00 0.00 C ATOM 989 CD1 LEU A 65 1.164 7.859 3.242 1.00 0.00 C ATOM 990 CD2 LEU A 65 2.250 5.750 4.037 1.00 0.00 C ATOM 0 H LEU A 65 3.672 7.080 -0.015 1.00 0.00 H new ATOM 0 HA LEU A 65 3.711 4.911 1.857 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.779 6.971 0.864 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.110 5.549 1.639 1.00 0.00 H new ATOM 0 HG LEU A 65 3.202 7.311 2.939 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.346 8.301 4.221 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.199 8.638 2.480 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.181 7.387 3.234 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.417 6.222 5.005 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.295 5.225 4.049 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.052 5.040 3.836 1.00 0.00 H new ATOM 1002 N ILE A 66 2.413 4.451 -1.109 1.00 0.00 N ATOM 1003 CA ILE A 66 1.894 3.442 -2.024 1.00 0.00 C ATOM 1004 C ILE A 66 2.853 2.262 -2.143 1.00 0.00 C ATOM 1005 O ILE A 66 2.429 1.107 -2.193 1.00 0.00 O ATOM 1006 CB ILE A 66 1.644 4.029 -3.426 1.00 0.00 C ATOM 1007 CG1 ILE A 66 0.561 5.108 -3.365 1.00 0.00 C ATOM 1008 CG2 ILE A 66 1.248 2.928 -4.399 1.00 0.00 C ATOM 1009 CD1 ILE A 66 0.473 5.947 -4.621 1.00 0.00 C ATOM 0 H ILE A 66 2.617 5.351 -1.544 1.00 0.00 H new ATOM 0 HA ILE A 66 0.947 3.097 -1.609 1.00 0.00 H new ATOM 0 HB ILE A 66 2.567 4.487 -3.782 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.404 4.633 -3.186 1.00 0.00 H new ATOM 0 HG13 ILE A 66 0.757 5.761 -2.515 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.075 3.359 -5.385 1.00 0.00 H new ATOM 0 HG22 ILE A 66 2.049 2.191 -4.460 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.336 2.444 -4.049 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.315 6.691 -4.507 1.00 0.00 H new ATOM 0 HD12 ILE A 66 1.425 6.450 -4.790 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.246 5.305 -5.472 1.00 0.00 H new ATOM 1021 N VAL A 67 4.147 2.561 -2.186 1.00 0.00 N ATOM 1022 CA VAL A 67 5.167 1.525 -2.296 1.00 0.00 C ATOM 1023 C VAL A 67 5.418 0.855 -0.950 1.00 0.00 C ATOM 1024 O VAL A 67 5.467 -0.370 -0.853 1.00 0.00 O ATOM 1025 CB VAL A 67 6.495 2.098 -2.827 1.00 0.00 C ATOM 1026 CG1 VAL A 67 7.600 1.057 -2.739 1.00 0.00 C ATOM 1027 CG2 VAL A 67 6.328 2.590 -4.257 1.00 0.00 C ATOM 0 H VAL A 67 4.514 3.512 -2.146 1.00 0.00 H new ATOM 0 HA VAL A 67 4.791 0.785 -3.002 1.00 0.00 H new ATOM 0 HB VAL A 67 6.779 2.947 -2.205 1.00 0.00 H new ATOM 0 HG11 VAL A 67 8.530 1.480 -3.119 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.735 0.757 -1.700 1.00 0.00 H new ATOM 0 HG13 VAL A 67 7.328 0.186 -3.335 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.275 2.992 -4.617 1.00 0.00 H new ATOM 0 HG22 VAL A 67 6.020 1.760 -4.894 1.00 0.00 H new ATOM 0 HG23 VAL A 67 5.568 3.371 -4.287 1.00 0.00 H new ATOM 1037 N GLY A 68 5.576 1.670 0.090 1.00 0.00 N ATOM 1038 CA GLY A 68 5.819 1.138 1.418 1.00 0.00 C ATOM 1039 C GLY A 68 4.665 0.298 1.927 1.00 0.00 C ATOM 1040 O GLY A 68 4.787 -0.388 2.942 1.00 0.00 O ATOM 0 H GLY A 68 5.540 2.688 0.036 1.00 0.00 H new ATOM 0 HA2 GLY A 68 6.726 0.533 1.403 1.00 0.00 H new ATOM 0 HA3 GLY A 68 5.997 1.962 2.109 1.00 0.00 H new ATOM 1044 N PHE A 69 3.540 0.351 1.221 1.00 0.00 N ATOM 1045 CA PHE A 69 2.357 -0.409 1.609 1.00 0.00 C ATOM 1046 C PHE A 69 2.396 -1.814 1.015 1.00 0.00 C ATOM 1047 O PHE A 69 2.330 -2.807 1.739 1.00 0.00 O ATOM 1048 CB PHE A 69 1.088 0.314 1.154 1.00 0.00 C ATOM 1049 CG PHE A 69 -0.154 -0.522 1.272 1.00 0.00 C ATOM 1050 CD1 PHE A 69 -0.494 -1.425 0.277 1.00 0.00 C ATOM 1051 CD2 PHE A 69 -0.981 -0.407 2.377 1.00 0.00 C ATOM 1052 CE1 PHE A 69 -1.636 -2.196 0.383 1.00 0.00 C ATOM 1053 CE2 PHE A 69 -2.124 -1.175 2.489 1.00 0.00 C ATOM 1054 CZ PHE A 69 -2.452 -2.071 1.490 1.00 0.00 C ATOM 0 H PHE A 69 3.423 0.912 0.377 1.00 0.00 H new ATOM 0 HA PHE A 69 2.349 -0.492 2.696 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.964 1.220 1.747 1.00 0.00 H new ATOM 0 HB3 PHE A 69 1.209 0.626 0.117 1.00 0.00 H new ATOM 0 HD1 PHE A 69 0.141 -1.527 -0.591 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -0.729 0.292 3.161 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -1.890 -2.896 -0.399 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -2.760 -1.075 3.356 1.00 0.00 H new ATOM 0 HZ PHE A 69 -3.345 -2.673 1.575 1.00 0.00 H new ATOM 1064 N ASN A 70 2.502 -1.889 -0.307 1.00 0.00 N ATOM 1065 CA ASN A 70 2.548 -3.172 -0.999 1.00 0.00 C ATOM 1066 C ASN A 70 3.786 -3.966 -0.592 1.00 0.00 C ATOM 1067 O ASN A 70 3.685 -5.117 -0.169 1.00 0.00 O ATOM 1068 CB ASN A 70 2.542 -2.958 -2.515 1.00 0.00 C ATOM 1069 CG ASN A 70 3.941 -2.817 -3.084 1.00 0.00 C ATOM 1070 OD1 ASN A 70 4.698 -3.785 -3.148 1.00 0.00 O ATOM 1071 ND2 ASN A 70 4.290 -1.605 -3.501 1.00 0.00 N ATOM 0 H ASN A 70 2.558 -1.076 -0.921 1.00 0.00 H new ATOM 0 HA ASN A 70 1.663 -3.741 -0.715 1.00 0.00 H new ATOM 0 HB2 ASN A 70 2.040 -3.798 -2.996 1.00 0.00 H new ATOM 0 HB3 ASN A 70 1.965 -2.064 -2.751 1.00 0.00 H new ATOM 0 HD21 ASN A 70 5.218 -1.448 -3.893 1.00 0.00 H new ATOM 0 HD22 ASN A 70 3.630 -0.831 -3.429 1.00 0.00 H new ATOM 1078 N ALA A 71 4.952 -3.341 -0.721 1.00 0.00 N ATOM 1079 CA ALA A 71 6.208 -3.988 -0.363 1.00 0.00 C ATOM 1080 C ALA A 71 6.175 -4.494 1.075 1.00 0.00 C ATOM 1081 O ALA A 71 6.646 -5.593 1.368 1.00 0.00 O ATOM 1082 CB ALA A 71 7.371 -3.027 -0.561 1.00 0.00 C ATOM 0 H ALA A 71 5.053 -2.388 -1.071 1.00 0.00 H new ATOM 0 HA ALA A 71 6.346 -4.848 -1.019 1.00 0.00 H new ATOM 0 HB1 ALA A 71 8.303 -3.523 -0.290 1.00 0.00 H new ATOM 0 HB2 ALA A 71 7.414 -2.719 -1.606 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.230 -2.150 0.071 1.00 0.00 H new ATOM 1088 N PHE A 72 5.618 -3.684 1.970 1.00 0.00 N ATOM 1089 CA PHE A 72 5.526 -4.049 3.378 1.00 0.00 C ATOM 1090 C PHE A 72 4.511 -5.170 3.584 1.00 0.00 C ATOM 1091 O PHE A 72 4.855 -6.257 4.050 1.00 0.00 O ATOM 1092 CB PHE A 72 5.135 -2.832 4.218 1.00 0.00 C ATOM 1093 CG PHE A 72 5.178 -3.085 5.698 1.00 0.00 C ATOM 1094 CD1 PHE A 72 6.387 -3.291 6.344 1.00 0.00 C ATOM 1095 CD2 PHE A 72 4.011 -3.116 6.443 1.00 0.00 C ATOM 1096 CE1 PHE A 72 6.429 -3.526 7.705 1.00 0.00 C ATOM 1097 CE2 PHE A 72 4.047 -3.350 7.805 1.00 0.00 C ATOM 1098 CZ PHE A 72 5.258 -3.554 8.437 1.00 0.00 C ATOM 0 H PHE A 72 5.224 -2.771 1.744 1.00 0.00 H new ATOM 0 HA PHE A 72 6.505 -4.405 3.700 1.00 0.00 H new ATOM 0 HB2 PHE A 72 5.805 -2.006 3.979 1.00 0.00 H new ATOM 0 HB3 PHE A 72 4.129 -2.517 3.941 1.00 0.00 H new ATOM 0 HD1 PHE A 72 7.306 -3.268 5.777 1.00 0.00 H new ATOM 0 HD2 PHE A 72 3.061 -2.955 5.954 1.00 0.00 H new ATOM 0 HE1 PHE A 72 7.377 -3.688 8.196 1.00 0.00 H new ATOM 0 HE2 PHE A 72 3.129 -3.373 8.374 1.00 0.00 H new ATOM 0 HZ PHE A 72 5.289 -3.735 9.501 1.00 0.00 H new ATOM 1108 N LEU A 73 3.259 -4.898 3.235 1.00 0.00 N ATOM 1109 CA LEU A 73 2.192 -5.882 3.382 1.00 0.00 C ATOM 1110 C LEU A 73 2.708 -7.290 3.103 1.00 0.00 C ATOM 1111 O LEU A 73 3.358 -7.550 2.090 1.00 0.00 O ATOM 1112 CB LEU A 73 1.035 -5.554 2.436 1.00 0.00 C ATOM 1113 CG LEU A 73 -0.356 -5.986 2.902 1.00 0.00 C ATOM 1114 CD1 LEU A 73 -1.433 -5.257 2.114 1.00 0.00 C ATOM 1115 CD2 LEU A 73 -0.520 -7.493 2.766 1.00 0.00 C ATOM 0 H LEU A 73 2.957 -4.004 2.848 1.00 0.00 H new ATOM 0 HA LEU A 73 1.834 -5.843 4.411 1.00 0.00 H new ATOM 0 HB2 LEU A 73 1.022 -4.477 2.270 1.00 0.00 H new ATOM 0 HB3 LEU A 73 1.236 -6.023 1.473 1.00 0.00 H new ATOM 0 HG LEU A 73 -0.464 -5.723 3.954 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -2.416 -5.577 2.459 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -1.328 -4.182 2.263 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -1.328 -5.488 1.054 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -1.516 -7.782 3.102 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -0.392 -7.780 1.722 1.00 0.00 H new ATOM 0 HD23 LEU A 73 0.230 -7.997 3.376 1.00 0.00 H new