USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=11 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 -148:sc= -0.592 USER MOD Single : A 19 GLN : amide:sc= -0.66 K(o=-0.66,f=-4.9!) USER MOD Single : A 21 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0223) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 170:sc= 1.45 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.0629 X(o=-0.063,f=-0.44) USER MOD Single : A 38 MET CE :methyl 174:sc= 0 (180deg=-0.0792) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= -1.42 (180deg=-1.42) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -0.388 X(o=-0.39,f=-0.44) USER MOD Single : A 60 HIS : no HD1:sc= -5.12! C(o=-5.1!,f=-5.6!) USER MOD Single : A 62 HIS :FLIP no HD1:sc= -0.112 F(o=-0.66,f=-0.11) USER MOD Single : A 70 ASN : amide:sc= -0.0705 K(o=-0.071,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 186 N TYR A 16 2.472 -0.102 9.725 1.00 0.00 N ATOM 187 CA TYR A 16 2.530 0.914 8.681 1.00 0.00 C ATOM 188 C TYR A 16 1.250 1.745 8.658 1.00 0.00 C ATOM 189 O TYR A 16 1.278 2.942 8.366 1.00 0.00 O ATOM 190 CB TYR A 16 2.750 0.260 7.316 1.00 0.00 C ATOM 191 CG TYR A 16 2.258 1.097 6.157 1.00 0.00 C ATOM 192 CD1 TYR A 16 0.899 1.297 5.946 1.00 0.00 C ATOM 193 CD2 TYR A 16 3.152 1.688 5.273 1.00 0.00 C ATOM 194 CE1 TYR A 16 0.445 2.060 4.888 1.00 0.00 C ATOM 195 CE2 TYR A 16 2.707 2.454 4.213 1.00 0.00 C ATOM 196 CZ TYR A 16 1.353 2.637 4.024 1.00 0.00 C ATOM 197 OH TYR A 16 0.905 3.399 2.970 1.00 0.00 O ATOM 0 HA TYR A 16 3.368 1.576 8.899 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.814 0.062 7.185 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.242 -0.704 7.298 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.185 0.848 6.621 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.213 1.546 5.417 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.615 2.204 4.738 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.416 2.907 3.536 1.00 0.00 H new ATOM 0 HH TYR A 16 1.521 3.305 2.214 1.00 0.00 H new ATOM 207 N LEU A 17 0.130 1.103 8.970 1.00 0.00 N ATOM 208 CA LEU A 17 -1.161 1.781 8.987 1.00 0.00 C ATOM 209 C LEU A 17 -1.096 3.056 9.822 1.00 0.00 C ATOM 210 O LEU A 17 -1.471 4.133 9.360 1.00 0.00 O ATOM 211 CB LEU A 17 -2.242 0.850 9.540 1.00 0.00 C ATOM 212 CG LEU A 17 -3.679 1.172 9.130 1.00 0.00 C ATOM 213 CD1 LEU A 17 -3.920 2.673 9.159 1.00 0.00 C ATOM 214 CD2 LEU A 17 -3.978 0.609 7.748 1.00 0.00 C ATOM 0 H LEU A 17 0.090 0.114 9.215 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.414 2.052 7.962 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.014 -0.168 9.222 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.184 0.865 10.628 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.354 0.703 9.846 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.948 2.882 8.864 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.748 3.050 10.167 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.237 3.165 8.466 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.005 0.848 7.472 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.296 1.049 7.021 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.848 -0.473 7.760 1.00 0.00 H new ATOM 226 N ASP A 18 -0.615 2.925 11.054 1.00 0.00 N ATOM 227 CA ASP A 18 -0.496 4.067 11.953 1.00 0.00 C ATOM 228 C ASP A 18 0.065 5.281 11.219 1.00 0.00 C ATOM 229 O ASP A 18 -0.399 6.404 11.414 1.00 0.00 O ATOM 230 CB ASP A 18 0.399 3.716 13.142 1.00 0.00 C ATOM 231 CG ASP A 18 0.632 4.899 14.061 1.00 0.00 C ATOM 232 OD1 ASP A 18 -0.362 5.491 14.530 1.00 0.00 O ATOM 233 OD2 ASP A 18 1.809 5.235 14.310 1.00 0.00 O ATOM 0 H ASP A 18 -0.301 2.040 11.452 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.492 4.315 12.319 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.057 2.904 13.709 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.358 3.350 12.775 1.00 0.00 H new ATOM 238 N GLN A 19 1.065 5.047 10.377 1.00 0.00 N ATOM 239 CA GLN A 19 1.690 6.122 9.616 1.00 0.00 C ATOM 240 C GLN A 19 0.649 6.902 8.819 1.00 0.00 C ATOM 241 O GLN A 19 0.583 8.129 8.898 1.00 0.00 O ATOM 242 CB GLN A 19 2.753 5.557 8.672 1.00 0.00 C ATOM 243 CG GLN A 19 3.850 4.783 9.385 1.00 0.00 C ATOM 244 CD GLN A 19 4.817 5.688 10.122 1.00 0.00 C ATOM 245 OE1 GLN A 19 4.452 6.779 10.563 1.00 0.00 O ATOM 246 NE2 GLN A 19 6.060 5.240 10.261 1.00 0.00 N ATOM 0 H GLN A 19 1.460 4.123 10.204 1.00 0.00 H new ATOM 0 HA GLN A 19 2.166 6.803 10.322 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.271 4.902 7.946 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.203 6.377 8.113 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.398 4.088 10.092 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.400 4.186 8.658 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.320 4.330 9.880 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.755 5.806 10.749 1.00 0.00 H new ATOM 255 N VAL A 20 -0.163 6.182 8.052 1.00 0.00 N ATOM 256 CA VAL A 20 -1.202 6.806 7.242 1.00 0.00 C ATOM 257 C VAL A 20 -2.063 7.744 8.080 1.00 0.00 C ATOM 258 O VAL A 20 -2.292 8.895 7.706 1.00 0.00 O ATOM 259 CB VAL A 20 -2.107 5.750 6.579 1.00 0.00 C ATOM 260 CG1 VAL A 20 -3.203 6.421 5.765 1.00 0.00 C ATOM 261 CG2 VAL A 20 -1.283 4.813 5.709 1.00 0.00 C ATOM 0 H VAL A 20 -0.121 5.166 7.975 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.696 7.379 6.465 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.580 5.159 7.363 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.832 5.659 5.304 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.811 7.047 6.419 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.753 7.038 4.988 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.938 4.074 5.249 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.780 5.387 4.931 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.539 4.306 6.324 1.00 0.00 H new ATOM 271 N LYS A 21 -2.539 7.245 9.216 1.00 0.00 N ATOM 272 CA LYS A 21 -3.374 8.038 10.110 1.00 0.00 C ATOM 273 C LYS A 21 -2.663 9.323 10.522 1.00 0.00 C ATOM 274 O LYS A 21 -3.147 10.424 10.258 1.00 0.00 O ATOM 275 CB LYS A 21 -3.742 7.225 11.353 1.00 0.00 C ATOM 276 CG LYS A 21 -4.952 7.763 12.096 1.00 0.00 C ATOM 277 CD LYS A 21 -4.895 7.423 13.576 1.00 0.00 C ATOM 278 CE LYS A 21 -4.117 8.470 14.359 1.00 0.00 C ATOM 279 NZ LYS A 21 -4.916 9.709 14.573 1.00 0.00 N ATOM 0 H LYS A 21 -2.360 6.294 9.539 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.285 8.304 9.574 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.936 6.194 11.058 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.889 7.207 12.031 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.005 8.845 11.972 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.861 7.348 11.661 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.908 7.349 13.973 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.428 6.447 13.708 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.822 8.057 15.324 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.200 8.717 13.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.415 10.335 15.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.047 10.199 13.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.845 9.459 14.968 1.00 0.00 H new ATOM 293 N ILE A 22 -1.511 9.175 11.169 1.00 0.00 N ATOM 294 CA ILE A 22 -0.733 10.324 11.614 1.00 0.00 C ATOM 295 C ILE A 22 -0.552 11.336 10.488 1.00 0.00 C ATOM 296 O ILE A 22 -0.665 12.543 10.700 1.00 0.00 O ATOM 297 CB ILE A 22 0.653 9.898 12.134 1.00 0.00 C ATOM 298 CG1 ILE A 22 0.505 8.905 13.288 1.00 0.00 C ATOM 299 CG2 ILE A 22 1.450 11.116 12.575 1.00 0.00 C ATOM 300 CD1 ILE A 22 1.751 8.084 13.543 1.00 0.00 C ATOM 0 H ILE A 22 -1.097 8.271 11.396 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.291 10.786 12.428 1.00 0.00 H new ATOM 0 HB ILE A 22 1.194 9.408 11.325 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.247 9.451 14.196 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.326 8.233 13.074 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.427 10.799 12.940 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.580 11.791 11.729 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.915 11.632 13.372 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.573 7.402 14.374 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.998 7.511 12.650 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.580 8.748 13.789 1.00 0.00 H new ATOM 312 N ARG A 23 -0.272 10.835 9.289 1.00 0.00 N ATOM 313 CA ARG A 23 -0.076 11.695 8.129 1.00 0.00 C ATOM 314 C ARG A 23 -1.358 12.448 7.788 1.00 0.00 C ATOM 315 O ARG A 23 -1.383 13.679 7.777 1.00 0.00 O ATOM 316 CB ARG A 23 0.377 10.867 6.925 1.00 0.00 C ATOM 317 CG ARG A 23 1.216 11.650 5.928 1.00 0.00 C ATOM 318 CD ARG A 23 0.422 12.788 5.304 1.00 0.00 C ATOM 319 NE ARG A 23 0.517 14.016 6.088 1.00 0.00 N ATOM 320 CZ ARG A 23 0.115 15.203 5.647 1.00 0.00 C ATOM 321 NH1 ARG A 23 -0.407 15.321 4.434 1.00 0.00 N ATOM 322 NH2 ARG A 23 0.235 16.275 6.420 1.00 0.00 N ATOM 0 H ARG A 23 -0.176 9.838 9.096 1.00 0.00 H new ATOM 0 HA ARG A 23 0.698 12.422 8.374 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.953 10.012 7.279 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.502 10.471 6.416 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.097 12.051 6.428 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.571 10.980 5.145 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.787 12.974 4.294 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.624 12.494 5.216 1.00 0.00 H new ATOM 0 HE ARG A 23 0.914 13.959 7.026 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.501 14.499 3.837 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.715 16.233 4.098 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.636 16.188 7.354 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.074 17.186 6.080 1.00 0.00 H new ATOM 336 N PHE A 24 -2.421 11.701 7.509 1.00 0.00 N ATOM 337 CA PHE A 24 -3.707 12.298 7.166 1.00 0.00 C ATOM 338 C PHE A 24 -4.501 12.639 8.424 1.00 0.00 C ATOM 339 O PHE A 24 -5.723 12.497 8.457 1.00 0.00 O ATOM 340 CB PHE A 24 -4.515 11.347 6.281 1.00 0.00 C ATOM 341 CG PHE A 24 -4.027 11.290 4.861 1.00 0.00 C ATOM 342 CD1 PHE A 24 -4.313 12.317 3.975 1.00 0.00 C ATOM 343 CD2 PHE A 24 -3.284 10.211 4.412 1.00 0.00 C ATOM 344 CE1 PHE A 24 -3.866 12.267 2.668 1.00 0.00 C ATOM 345 CE2 PHE A 24 -2.834 10.155 3.106 1.00 0.00 C ATOM 346 CZ PHE A 24 -3.125 11.185 2.234 1.00 0.00 C ATOM 0 H PHE A 24 -2.418 10.681 7.514 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.517 13.220 6.617 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.479 10.346 6.710 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.560 11.658 6.286 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.891 13.165 4.310 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.053 9.403 5.091 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.096 13.073 1.987 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.256 9.307 2.769 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.774 11.145 1.214 1.00 0.00 H new ATOM 356 N GLY A 25 -3.797 13.088 9.458 1.00 0.00 N ATOM 357 CA GLY A 25 -4.452 13.441 10.704 1.00 0.00 C ATOM 358 C GLY A 25 -5.488 14.533 10.525 1.00 0.00 C ATOM 359 O GLY A 25 -6.662 14.341 10.843 1.00 0.00 O ATOM 0 H GLY A 25 -2.785 13.214 9.455 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.930 12.556 11.123 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.703 13.770 11.424 1.00 0.00 H new ATOM 363 N SER A 26 -5.054 15.681 10.016 1.00 0.00 N ATOM 364 CA SER A 26 -5.953 16.810 9.801 1.00 0.00 C ATOM 365 C SER A 26 -6.820 16.586 8.566 1.00 0.00 C ATOM 366 O SER A 26 -7.820 17.275 8.363 1.00 0.00 O ATOM 367 CB SER A 26 -5.152 18.104 9.648 1.00 0.00 C ATOM 368 OG SER A 26 -4.339 18.338 10.785 1.00 0.00 O ATOM 0 H SER A 26 -4.086 15.855 9.745 1.00 0.00 H new ATOM 0 HA SER A 26 -6.605 16.895 10.670 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.528 18.046 8.756 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.834 18.943 9.506 1.00 0.00 H new ATOM 0 HG SER A 26 -3.836 19.170 10.662 1.00 0.00 H new ATOM 374 N ASP A 27 -6.429 15.618 7.744 1.00 0.00 N ATOM 375 CA ASP A 27 -7.170 15.301 6.529 1.00 0.00 C ATOM 376 C ASP A 27 -7.892 13.965 6.665 1.00 0.00 C ATOM 377 O ASP A 27 -7.427 12.928 6.190 1.00 0.00 O ATOM 378 CB ASP A 27 -6.226 15.264 5.325 1.00 0.00 C ATOM 379 CG ASP A 27 -5.947 16.646 4.766 1.00 0.00 C ATOM 380 OD1 ASP A 27 -6.861 17.496 4.802 1.00 0.00 O ATOM 381 OD2 ASP A 27 -4.814 16.876 4.293 1.00 0.00 O ATOM 0 H ASP A 27 -5.603 15.039 7.897 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.915 16.082 6.374 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.286 14.797 5.618 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.662 14.640 4.544 1.00 0.00 H new ATOM 386 N PRO A 28 -9.056 13.986 7.331 1.00 0.00 N ATOM 387 CA PRO A 28 -9.868 12.784 7.546 1.00 0.00 C ATOM 388 C PRO A 28 -10.502 12.274 6.257 1.00 0.00 C ATOM 389 O PRO A 28 -10.764 11.080 6.113 1.00 0.00 O ATOM 390 CB PRO A 28 -10.948 13.255 8.523 1.00 0.00 C ATOM 391 CG PRO A 28 -11.054 14.723 8.291 1.00 0.00 C ATOM 392 CD PRO A 28 -9.671 15.186 7.924 1.00 0.00 C ATOM 0 HA PRO A 28 -9.271 11.951 7.918 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -11.898 12.755 8.334 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -10.672 13.036 9.554 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -11.763 14.942 7.493 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.412 15.234 9.184 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.699 16.015 7.216 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.118 15.531 8.797 1.00 0.00 H new ATOM 400 N ALA A 29 -10.745 13.186 5.322 1.00 0.00 N ATOM 401 CA ALA A 29 -11.347 12.827 4.043 1.00 0.00 C ATOM 402 C ALA A 29 -10.642 11.625 3.423 1.00 0.00 C ATOM 403 O ALA A 29 -11.284 10.653 3.024 1.00 0.00 O ATOM 404 CB ALA A 29 -11.308 14.013 3.091 1.00 0.00 C ATOM 0 H ALA A 29 -10.535 14.179 5.426 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.387 12.553 4.222 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.760 13.731 2.140 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -11.862 14.846 3.524 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.273 14.313 2.926 1.00 0.00 H new ATOM 410 N THR A 30 -9.317 11.698 3.344 1.00 0.00 N ATOM 411 CA THR A 30 -8.525 10.617 2.771 1.00 0.00 C ATOM 412 C THR A 30 -8.699 9.327 3.565 1.00 0.00 C ATOM 413 O THR A 30 -9.068 8.291 3.012 1.00 0.00 O ATOM 414 CB THR A 30 -7.029 10.980 2.724 1.00 0.00 C ATOM 415 OG1 THR A 30 -6.846 12.212 2.017 1.00 0.00 O ATOM 416 CG2 THR A 30 -6.226 9.878 2.050 1.00 0.00 C ATOM 0 H THR A 30 -8.770 12.495 3.670 1.00 0.00 H new ATOM 0 HA THR A 30 -8.886 10.466 1.754 1.00 0.00 H new ATOM 0 HB THR A 30 -6.672 11.093 3.748 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.921 12.516 2.124 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.172 10.157 2.028 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.344 8.949 2.607 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.585 9.738 1.030 1.00 0.00 H new ATOM 424 N TYR A 31 -8.432 9.398 4.864 1.00 0.00 N ATOM 425 CA TYR A 31 -8.557 8.235 5.735 1.00 0.00 C ATOM 426 C TYR A 31 -9.853 7.480 5.453 1.00 0.00 C ATOM 427 O TYR A 31 -9.836 6.289 5.148 1.00 0.00 O ATOM 428 CB TYR A 31 -8.512 8.663 7.203 1.00 0.00 C ATOM 429 CG TYR A 31 -8.014 7.581 8.134 1.00 0.00 C ATOM 430 CD1 TYR A 31 -6.821 6.916 7.883 1.00 0.00 C ATOM 431 CD2 TYR A 31 -8.738 7.225 9.266 1.00 0.00 C ATOM 432 CE1 TYR A 31 -6.363 5.926 8.731 1.00 0.00 C ATOM 433 CE2 TYR A 31 -8.287 6.237 10.120 1.00 0.00 C ATOM 434 CZ TYR A 31 -7.099 5.591 9.848 1.00 0.00 C ATOM 435 OH TYR A 31 -6.645 4.606 10.696 1.00 0.00 O ATOM 0 H TYR A 31 -8.128 10.249 5.337 1.00 0.00 H new ATOM 0 HA TYR A 31 -7.718 7.569 5.532 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.868 9.537 7.298 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.511 8.967 7.515 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.241 7.177 7.010 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.669 7.729 9.482 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.434 5.417 8.520 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.861 5.972 10.995 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.279 4.492 11.435 1.00 0.00 H new ATOM 445 N ASN A 32 -10.975 8.185 5.556 1.00 0.00 N ATOM 446 CA ASN A 32 -12.281 7.583 5.313 1.00 0.00 C ATOM 447 C ASN A 32 -12.242 6.680 4.084 1.00 0.00 C ATOM 448 O ASN A 32 -12.502 5.481 4.174 1.00 0.00 O ATOM 449 CB ASN A 32 -13.340 8.672 5.127 1.00 0.00 C ATOM 450 CG ASN A 32 -13.986 9.079 6.436 1.00 0.00 C ATOM 451 OD1 ASN A 32 -14.360 8.232 7.247 1.00 0.00 O ATOM 452 ND2 ASN A 32 -14.120 10.383 6.649 1.00 0.00 N ATOM 0 H ASN A 32 -11.006 9.173 5.806 1.00 0.00 H new ATOM 0 HA ASN A 32 -12.542 6.976 6.180 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -12.881 9.546 4.664 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.108 8.315 4.441 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -14.547 10.717 7.513 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -13.796 11.050 5.949 1.00 0.00 H new ATOM 459 N GLY A 33 -11.915 7.265 2.935 1.00 0.00 N ATOM 460 CA GLY A 33 -11.848 6.498 1.705 1.00 0.00 C ATOM 461 C GLY A 33 -11.096 5.194 1.875 1.00 0.00 C ATOM 462 O GLY A 33 -11.561 4.139 1.442 1.00 0.00 O ATOM 0 H GLY A 33 -11.695 8.256 2.835 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.859 6.288 1.356 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.362 7.096 0.934 1.00 0.00 H new ATOM 466 N PHE A 34 -9.928 5.264 2.506 1.00 0.00 N ATOM 467 CA PHE A 34 -9.108 4.079 2.730 1.00 0.00 C ATOM 468 C PHE A 34 -9.902 2.996 3.454 1.00 0.00 C ATOM 469 O PHE A 34 -9.743 1.806 3.182 1.00 0.00 O ATOM 470 CB PHE A 34 -7.862 4.442 3.540 1.00 0.00 C ATOM 471 CG PHE A 34 -6.875 3.315 3.659 1.00 0.00 C ATOM 472 CD1 PHE A 34 -6.103 2.936 2.572 1.00 0.00 C ATOM 473 CD2 PHE A 34 -6.719 2.636 4.856 1.00 0.00 C ATOM 474 CE1 PHE A 34 -5.195 1.899 2.678 1.00 0.00 C ATOM 475 CE2 PHE A 34 -5.812 1.599 4.968 1.00 0.00 C ATOM 476 CZ PHE A 34 -5.049 1.231 3.878 1.00 0.00 C ATOM 0 H PHE A 34 -9.528 6.129 2.871 1.00 0.00 H new ATOM 0 HA PHE A 34 -8.802 3.691 1.759 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -7.371 5.296 3.074 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -8.166 4.755 4.539 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -6.212 3.456 1.632 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.313 2.920 5.712 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.600 1.612 1.823 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.700 1.077 5.907 1.00 0.00 H new ATOM 0 HZ PHE A 34 -4.339 0.422 3.963 1.00 0.00 H new ATOM 486 N LEU A 35 -10.758 3.418 4.379 1.00 0.00 N ATOM 487 CA LEU A 35 -11.578 2.485 5.144 1.00 0.00 C ATOM 488 C LEU A 35 -12.561 1.753 4.237 1.00 0.00 C ATOM 489 O LEU A 35 -12.490 0.534 4.084 1.00 0.00 O ATOM 490 CB LEU A 35 -12.338 3.228 6.245 1.00 0.00 C ATOM 491 CG LEU A 35 -11.480 3.891 7.323 1.00 0.00 C ATOM 492 CD1 LEU A 35 -12.323 4.825 8.177 1.00 0.00 C ATOM 493 CD2 LEU A 35 -10.804 2.838 8.189 1.00 0.00 C ATOM 0 H LEU A 35 -10.902 4.399 4.617 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.917 1.749 5.600 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -12.956 3.995 5.778 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -13.015 2.525 6.730 1.00 0.00 H new ATOM 0 HG LEU A 35 -10.706 4.481 6.832 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -11.695 5.288 8.939 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -12.759 5.600 7.547 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -13.120 4.258 8.659 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -10.198 3.328 8.951 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -11.563 2.221 8.671 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -10.167 2.210 7.567 1.00 0.00 H new ATOM 505 N GLU A 36 -13.477 2.506 3.635 1.00 0.00 N ATOM 506 CA GLU A 36 -14.474 1.928 2.741 1.00 0.00 C ATOM 507 C GLU A 36 -13.834 0.916 1.795 1.00 0.00 C ATOM 508 O GLU A 36 -14.475 -0.046 1.373 1.00 0.00 O ATOM 509 CB GLU A 36 -15.168 3.028 1.936 1.00 0.00 C ATOM 510 CG GLU A 36 -16.259 3.752 2.708 1.00 0.00 C ATOM 511 CD GLU A 36 -16.805 4.952 1.960 1.00 0.00 C ATOM 512 OE1 GLU A 36 -17.750 4.774 1.163 1.00 0.00 O ATOM 513 OE2 GLU A 36 -16.287 6.069 2.170 1.00 0.00 O ATOM 0 H GLU A 36 -13.549 3.517 3.750 1.00 0.00 H new ATOM 0 HA GLU A 36 -15.216 1.411 3.350 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -14.423 3.754 1.611 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -15.601 2.590 1.036 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -17.073 3.058 2.917 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -15.863 4.078 3.670 1.00 0.00 H new ATOM 520 N ILE A 37 -12.566 1.142 1.466 1.00 0.00 N ATOM 521 CA ILE A 37 -11.840 0.251 0.571 1.00 0.00 C ATOM 522 C ILE A 37 -11.592 -1.104 1.225 1.00 0.00 C ATOM 523 O ILE A 37 -11.809 -2.149 0.613 1.00 0.00 O ATOM 524 CB ILE A 37 -10.490 0.858 0.146 1.00 0.00 C ATOM 525 CG1 ILE A 37 -10.709 1.992 -0.858 1.00 0.00 C ATOM 526 CG2 ILE A 37 -9.590 -0.216 -0.448 1.00 0.00 C ATOM 527 CD1 ILE A 37 -9.611 3.033 -0.842 1.00 0.00 C ATOM 0 H ILE A 37 -12.021 1.934 1.806 1.00 0.00 H new ATOM 0 HA ILE A 37 -12.463 0.116 -0.313 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.999 1.269 1.028 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.784 1.570 -1.860 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.662 2.477 -0.644 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.640 0.228 -0.744 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.412 -0.993 0.295 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.073 -0.653 -1.322 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.832 3.806 -1.578 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.550 3.482 0.149 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.659 2.561 -1.086 1.00 0.00 H new ATOM 539 N MET A 38 -11.138 -1.077 2.474 1.00 0.00 N ATOM 540 CA MET A 38 -10.863 -2.304 3.213 1.00 0.00 C ATOM 541 C MET A 38 -12.143 -3.105 3.432 1.00 0.00 C ATOM 542 O MET A 38 -12.154 -4.328 3.291 1.00 0.00 O ATOM 543 CB MET A 38 -10.215 -1.979 4.561 1.00 0.00 C ATOM 544 CG MET A 38 -9.364 -0.720 4.537 1.00 0.00 C ATOM 545 SD MET A 38 -8.000 -0.781 5.715 1.00 0.00 S ATOM 546 CE MET A 38 -6.787 -1.710 4.781 1.00 0.00 C ATOM 0 H MET A 38 -10.953 -0.220 2.995 1.00 0.00 H new ATOM 0 HA MET A 38 -10.174 -2.907 2.622 1.00 0.00 H new ATOM 0 HB2 MET A 38 -10.996 -1.866 5.313 1.00 0.00 H new ATOM 0 HB3 MET A 38 -9.595 -2.821 4.870 1.00 0.00 H new ATOM 0 HG2 MET A 38 -8.966 -0.575 3.533 1.00 0.00 H new ATOM 0 HG3 MET A 38 -9.992 0.143 4.759 1.00 0.00 H new ATOM 0 HE1 MET A 38 -5.848 -1.740 5.333 1.00 0.00 H new ATOM 0 HE2 MET A 38 -7.149 -2.726 4.624 1.00 0.00 H new ATOM 0 HE3 MET A 38 -6.625 -1.230 3.816 1.00 0.00 H new ATOM 556 N LYS A 39 -13.220 -2.408 3.777 1.00 0.00 N ATOM 557 CA LYS A 39 -14.506 -3.053 4.014 1.00 0.00 C ATOM 558 C LYS A 39 -14.847 -4.019 2.884 1.00 0.00 C ATOM 559 O LYS A 39 -15.636 -4.945 3.065 1.00 0.00 O ATOM 560 CB LYS A 39 -15.610 -2.002 4.151 1.00 0.00 C ATOM 561 CG LYS A 39 -15.515 -1.182 5.426 1.00 0.00 C ATOM 562 CD LYS A 39 -16.655 -0.183 5.533 1.00 0.00 C ATOM 563 CE LYS A 39 -16.313 0.952 6.485 1.00 0.00 C ATOM 564 NZ LYS A 39 -15.449 1.978 5.838 1.00 0.00 N ATOM 0 H LYS A 39 -13.228 -1.395 3.899 1.00 0.00 H new ATOM 0 HA LYS A 39 -14.434 -3.619 4.943 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -15.569 -1.331 3.293 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -16.579 -2.499 4.120 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -15.531 -1.847 6.289 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -14.563 -0.652 5.449 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -16.878 0.223 4.546 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -17.555 -0.692 5.880 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -17.232 1.421 6.836 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -15.805 0.550 7.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -15.238 2.735 6.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -14.561 1.537 5.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -15.944 2.380 5.016 1.00 0.00 H new ATOM 578 N GLU A 40 -14.244 -3.798 1.720 1.00 0.00 N ATOM 579 CA GLU A 40 -14.484 -4.650 0.562 1.00 0.00 C ATOM 580 C GLU A 40 -13.618 -5.905 0.620 1.00 0.00 C ATOM 581 O GLU A 40 -14.082 -7.008 0.333 1.00 0.00 O ATOM 582 CB GLU A 40 -14.202 -3.883 -0.732 1.00 0.00 C ATOM 583 CG GLU A 40 -15.215 -2.788 -1.023 1.00 0.00 C ATOM 584 CD GLU A 40 -16.382 -3.279 -1.858 1.00 0.00 C ATOM 585 OE1 GLU A 40 -17.340 -3.827 -1.274 1.00 0.00 O ATOM 586 OE2 GLU A 40 -16.335 -3.116 -3.095 1.00 0.00 O ATOM 0 H GLU A 40 -13.586 -3.036 1.554 1.00 0.00 H new ATOM 0 HA GLU A 40 -15.532 -4.951 0.577 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -13.208 -3.440 -0.673 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -14.189 -4.585 -1.565 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -15.590 -2.386 -0.082 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -14.719 -1.969 -1.544 1.00 0.00 H new ATOM 593 N PHE A 41 -12.355 -5.727 0.995 1.00 0.00 N ATOM 594 CA PHE A 41 -11.422 -6.844 1.090 1.00 0.00 C ATOM 595 C PHE A 41 -11.714 -7.693 2.324 1.00 0.00 C ATOM 596 O PHE A 41 -11.231 -8.819 2.446 1.00 0.00 O ATOM 597 CB PHE A 41 -9.982 -6.330 1.141 1.00 0.00 C ATOM 598 CG PHE A 41 -8.989 -7.368 1.579 1.00 0.00 C ATOM 599 CD1 PHE A 41 -8.490 -8.294 0.677 1.00 0.00 C ATOM 600 CD2 PHE A 41 -8.556 -7.419 2.894 1.00 0.00 C ATOM 601 CE1 PHE A 41 -7.577 -9.251 1.077 1.00 0.00 C ATOM 602 CE2 PHE A 41 -7.642 -8.374 3.300 1.00 0.00 C ATOM 603 CZ PHE A 41 -7.153 -9.291 2.391 1.00 0.00 C ATOM 0 H PHE A 41 -11.955 -4.821 1.238 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.548 -7.466 0.204 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -9.701 -5.964 0.154 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.932 -5.481 1.822 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -8.819 -8.267 -0.351 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.936 -6.705 3.610 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -7.196 -9.966 0.364 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.311 -8.403 4.328 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.440 -10.038 2.707 1.00 0.00 H new ATOM 613 N LYS A 42 -12.508 -7.145 3.238 1.00 0.00 N ATOM 614 CA LYS A 42 -12.867 -7.850 4.462 1.00 0.00 C ATOM 615 C LYS A 42 -14.178 -8.610 4.289 1.00 0.00 C ATOM 616 O LYS A 42 -14.463 -9.552 5.028 1.00 0.00 O ATOM 617 CB LYS A 42 -12.987 -6.864 5.626 1.00 0.00 C ATOM 618 CG LYS A 42 -11.653 -6.304 6.089 1.00 0.00 C ATOM 619 CD LYS A 42 -11.817 -4.942 6.743 1.00 0.00 C ATOM 620 CE LYS A 42 -12.498 -5.052 8.098 1.00 0.00 C ATOM 621 NZ LYS A 42 -11.559 -5.520 9.154 1.00 0.00 N ATOM 0 H LYS A 42 -12.915 -6.214 3.154 1.00 0.00 H new ATOM 0 HA LYS A 42 -12.078 -8.569 4.682 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -13.634 -6.039 5.327 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -13.473 -7.362 6.465 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -11.193 -6.995 6.795 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -10.977 -6.221 5.238 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.839 -4.475 6.863 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -12.403 -4.293 6.092 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.906 -4.081 8.379 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -13.338 -5.743 8.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.061 -5.582 10.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.189 -6.458 8.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.770 -4.848 9.240 1.00 0.00 H new ATOM 635 N SER A 43 -14.971 -8.196 3.306 1.00 0.00 N ATOM 636 CA SER A 43 -16.253 -8.836 3.037 1.00 0.00 C ATOM 637 C SER A 43 -16.128 -9.846 1.900 1.00 0.00 C ATOM 638 O SER A 43 -17.127 -10.267 1.317 1.00 0.00 O ATOM 639 CB SER A 43 -17.309 -7.786 2.687 1.00 0.00 C ATOM 640 OG SER A 43 -17.976 -7.327 3.850 1.00 0.00 O ATOM 0 H SER A 43 -14.748 -7.420 2.683 1.00 0.00 H new ATOM 0 HA SER A 43 -16.562 -9.365 3.938 1.00 0.00 H new ATOM 0 HB2 SER A 43 -16.836 -6.945 2.179 1.00 0.00 H new ATOM 0 HB3 SER A 43 -18.033 -8.211 1.992 1.00 0.00 H new ATOM 0 HG SER A 43 -18.645 -6.656 3.600 1.00 0.00 H new ATOM 646 N GLN A 44 -14.893 -10.229 1.590 1.00 0.00 N ATOM 647 CA GLN A 44 -14.637 -11.188 0.523 1.00 0.00 C ATOM 648 C GLN A 44 -15.109 -10.645 -0.822 1.00 0.00 C ATOM 649 O GLN A 44 -15.499 -11.407 -1.707 1.00 0.00 O ATOM 650 CB GLN A 44 -15.333 -12.516 0.823 1.00 0.00 C ATOM 651 CG GLN A 44 -14.639 -13.338 1.897 1.00 0.00 C ATOM 652 CD GLN A 44 -13.607 -14.292 1.327 1.00 0.00 C ATOM 653 OE1 GLN A 44 -12.527 -13.877 0.906 1.00 0.00 O ATOM 654 NE2 GLN A 44 -13.936 -15.578 1.311 1.00 0.00 N ATOM 0 H GLN A 44 -14.055 -9.890 2.063 1.00 0.00 H new ATOM 0 HA GLN A 44 -13.561 -11.355 0.470 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -16.358 -12.317 1.135 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -15.388 -13.103 -0.094 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -14.155 -12.667 2.607 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -15.385 -13.906 2.453 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -14.842 -15.877 1.671 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -13.282 -16.267 0.939 1.00 0.00 H new ATOM 663 N SER A 45 -15.072 -9.325 -0.968 1.00 0.00 N ATOM 664 CA SER A 45 -15.501 -8.680 -2.203 1.00 0.00 C ATOM 665 C SER A 45 -14.324 -8.494 -3.156 1.00 0.00 C ATOM 666 O SER A 45 -14.458 -8.670 -4.367 1.00 0.00 O ATOM 667 CB SER A 45 -16.144 -7.325 -1.900 1.00 0.00 C ATOM 668 OG SER A 45 -17.116 -7.441 -0.875 1.00 0.00 O ATOM 0 H SER A 45 -14.749 -8.681 -0.246 1.00 0.00 H new ATOM 0 HA SER A 45 -16.237 -9.325 -2.683 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.376 -6.613 -1.598 1.00 0.00 H new ATOM 0 HB3 SER A 45 -16.608 -6.929 -2.803 1.00 0.00 H new ATOM 0 HG SER A 45 -17.511 -6.562 -0.698 1.00 0.00 H new ATOM 674 N ILE A 46 -13.171 -8.137 -2.600 1.00 0.00 N ATOM 675 CA ILE A 46 -11.970 -7.928 -3.398 1.00 0.00 C ATOM 676 C ILE A 46 -10.812 -8.776 -2.882 1.00 0.00 C ATOM 677 O ILE A 46 -10.780 -9.154 -1.711 1.00 0.00 O ATOM 678 CB ILE A 46 -11.546 -6.447 -3.401 1.00 0.00 C ATOM 679 CG1 ILE A 46 -11.020 -6.042 -2.023 1.00 0.00 C ATOM 680 CG2 ILE A 46 -12.715 -5.563 -3.809 1.00 0.00 C ATOM 681 CD1 ILE A 46 -10.530 -4.612 -1.960 1.00 0.00 C ATOM 0 H ILE A 46 -13.044 -7.986 -1.599 1.00 0.00 H new ATOM 0 HA ILE A 46 -12.212 -8.230 -4.417 1.00 0.00 H new ATOM 0 HB ILE A 46 -10.745 -6.315 -4.128 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -11.811 -6.179 -1.286 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -10.205 -6.710 -1.743 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -12.400 -4.519 -3.807 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -13.048 -5.839 -4.809 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -13.535 -5.696 -3.104 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -10.172 -4.394 -0.954 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -9.717 -4.474 -2.673 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -11.348 -3.936 -2.208 1.00 0.00 H new ATOM 693 N ASP A 47 -9.862 -9.068 -3.763 1.00 0.00 N ATOM 694 CA ASP A 47 -8.699 -9.869 -3.396 1.00 0.00 C ATOM 695 C ASP A 47 -7.509 -8.976 -3.059 1.00 0.00 C ATOM 696 O ASP A 47 -7.607 -7.749 -3.104 1.00 0.00 O ATOM 697 CB ASP A 47 -8.331 -10.823 -4.533 1.00 0.00 C ATOM 698 CG ASP A 47 -9.491 -11.708 -4.945 1.00 0.00 C ATOM 699 OD1 ASP A 47 -10.032 -12.421 -4.074 1.00 0.00 O ATOM 700 OD2 ASP A 47 -9.858 -11.688 -6.139 1.00 0.00 O ATOM 0 H ASP A 47 -9.874 -8.762 -4.736 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.955 -10.452 -2.511 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.995 -10.245 -5.394 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.494 -11.448 -4.222 1.00 0.00 H new ATOM 705 N THR A 48 -6.385 -9.600 -2.719 1.00 0.00 N ATOM 706 CA THR A 48 -5.177 -8.863 -2.372 1.00 0.00 C ATOM 707 C THR A 48 -4.883 -7.774 -3.398 1.00 0.00 C ATOM 708 O THR A 48 -4.787 -6.591 -3.073 1.00 0.00 O ATOM 709 CB THR A 48 -3.958 -9.798 -2.270 1.00 0.00 C ATOM 710 OG1 THR A 48 -3.821 -10.280 -0.929 1.00 0.00 O ATOM 711 CG2 THR A 48 -2.685 -9.077 -2.687 1.00 0.00 C ATOM 0 H THR A 48 -6.287 -10.614 -2.677 1.00 0.00 H new ATOM 0 HA THR A 48 -5.356 -8.404 -1.400 1.00 0.00 H new ATOM 0 HB THR A 48 -4.117 -10.640 -2.944 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.045 -10.875 -0.873 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.838 -9.758 -2.606 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.780 -8.737 -3.718 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.523 -8.218 -2.036 1.00 0.00 H new ATOM 719 N PRO A 49 -4.737 -8.181 -4.668 1.00 0.00 N ATOM 720 CA PRO A 49 -4.454 -7.254 -5.768 1.00 0.00 C ATOM 721 C PRO A 49 -5.642 -6.355 -6.090 1.00 0.00 C ATOM 722 O PRO A 49 -5.576 -5.522 -6.993 1.00 0.00 O ATOM 723 CB PRO A 49 -4.153 -8.184 -6.947 1.00 0.00 C ATOM 724 CG PRO A 49 -4.874 -9.447 -6.626 1.00 0.00 C ATOM 725 CD PRO A 49 -4.839 -9.576 -5.128 1.00 0.00 C ATOM 0 HA PRO A 49 -3.639 -6.572 -5.526 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -4.502 -7.757 -7.887 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -3.082 -8.355 -7.053 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.901 -9.414 -6.991 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -4.394 -10.302 -7.102 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.737 -10.061 -4.745 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.989 -10.172 -4.796 1.00 0.00 H new ATOM 733 N GLY A 50 -6.729 -6.528 -5.343 1.00 0.00 N ATOM 734 CA GLY A 50 -7.916 -5.724 -5.565 1.00 0.00 C ATOM 735 C GLY A 50 -7.912 -4.446 -4.749 1.00 0.00 C ATOM 736 O GLY A 50 -8.645 -3.505 -5.052 1.00 0.00 O ATOM 0 H GLY A 50 -6.808 -7.210 -4.589 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.990 -5.475 -6.624 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -8.800 -6.310 -5.313 1.00 0.00 H new ATOM 740 N VAL A 51 -7.085 -4.413 -3.708 1.00 0.00 N ATOM 741 CA VAL A 51 -6.989 -3.242 -2.845 1.00 0.00 C ATOM 742 C VAL A 51 -5.839 -2.338 -3.273 1.00 0.00 C ATOM 743 O VAL A 51 -6.000 -1.122 -3.384 1.00 0.00 O ATOM 744 CB VAL A 51 -6.791 -3.645 -1.372 1.00 0.00 C ATOM 745 CG1 VAL A 51 -5.337 -4.006 -1.108 1.00 0.00 C ATOM 746 CG2 VAL A 51 -7.248 -2.527 -0.448 1.00 0.00 C ATOM 0 H VAL A 51 -6.472 -5.184 -3.442 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.929 -2.699 -2.941 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.401 -4.525 -1.169 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -5.216 -4.288 -0.062 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.048 -4.842 -1.745 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.703 -3.147 -1.328 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -7.101 -2.829 0.589 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.666 -1.627 -0.650 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -8.305 -2.322 -0.620 1.00 0.00 H new ATOM 756 N ILE A 52 -4.678 -2.939 -3.511 1.00 0.00 N ATOM 757 CA ILE A 52 -3.501 -2.188 -3.928 1.00 0.00 C ATOM 758 C ILE A 52 -3.845 -1.195 -5.034 1.00 0.00 C ATOM 759 O ILE A 52 -3.346 -0.070 -5.049 1.00 0.00 O ATOM 760 CB ILE A 52 -2.382 -3.123 -4.423 1.00 0.00 C ATOM 761 CG1 ILE A 52 -1.845 -3.968 -3.266 1.00 0.00 C ATOM 762 CG2 ILE A 52 -1.261 -2.317 -5.062 1.00 0.00 C ATOM 763 CD1 ILE A 52 -2.536 -5.306 -3.123 1.00 0.00 C ATOM 0 H ILE A 52 -4.528 -3.944 -3.422 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.148 -1.644 -3.052 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.796 -3.793 -5.177 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -0.778 -4.133 -3.412 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -1.956 -3.410 -2.337 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -0.478 -2.992 -5.407 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.654 -1.755 -5.909 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -0.847 -1.625 -4.329 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -2.104 -5.851 -2.283 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -3.600 -5.149 -2.945 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.403 -5.884 -4.037 1.00 0.00 H new ATOM 775 N ARG A 53 -4.702 -1.620 -5.956 1.00 0.00 N ATOM 776 CA ARG A 53 -5.114 -0.769 -7.066 1.00 0.00 C ATOM 777 C ARG A 53 -5.789 0.501 -6.556 1.00 0.00 C ATOM 778 O ARG A 53 -5.603 1.582 -7.114 1.00 0.00 O ATOM 779 CB ARG A 53 -6.065 -1.527 -7.993 1.00 0.00 C ATOM 780 CG ARG A 53 -7.530 -1.372 -7.622 1.00 0.00 C ATOM 781 CD ARG A 53 -8.432 -2.133 -8.581 1.00 0.00 C ATOM 782 NE ARG A 53 -8.238 -3.578 -8.484 1.00 0.00 N ATOM 783 CZ ARG A 53 -8.887 -4.458 -9.238 1.00 0.00 C ATOM 784 NH1 ARG A 53 -9.766 -4.044 -10.139 1.00 0.00 N ATOM 785 NH2 ARG A 53 -8.656 -5.757 -9.091 1.00 0.00 N ATOM 0 H ARG A 53 -5.125 -2.548 -5.957 1.00 0.00 H new ATOM 0 HA ARG A 53 -4.222 -0.487 -7.625 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -5.919 -1.177 -9.015 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -5.806 -2.586 -7.979 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -7.689 -1.734 -6.606 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -7.798 -0.316 -7.629 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -9.473 -1.892 -8.368 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -8.232 -1.808 -9.602 1.00 0.00 H new ATOM 0 HE ARG A 53 -7.568 -3.930 -7.800 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -9.946 -3.047 -10.255 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -10.263 -4.723 -10.716 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -7.980 -6.080 -8.399 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -9.155 -6.432 -9.670 1.00 0.00 H new ATOM 799 N ARG A 54 -6.573 0.361 -5.492 1.00 0.00 N ATOM 800 CA ARG A 54 -7.277 1.496 -4.908 1.00 0.00 C ATOM 801 C ARG A 54 -6.319 2.381 -4.115 1.00 0.00 C ATOM 802 O ARG A 54 -6.168 3.568 -4.407 1.00 0.00 O ATOM 803 CB ARG A 54 -8.408 1.010 -3.999 1.00 0.00 C ATOM 804 CG ARG A 54 -9.723 0.788 -4.729 1.00 0.00 C ATOM 805 CD ARG A 54 -10.477 2.094 -4.925 1.00 0.00 C ATOM 806 NE ARG A 54 -11.601 1.944 -5.846 1.00 0.00 N ATOM 807 CZ ARG A 54 -12.509 2.890 -6.058 1.00 0.00 C ATOM 808 NH1 ARG A 54 -12.426 4.048 -5.418 1.00 0.00 N ATOM 809 NH2 ARG A 54 -13.502 2.678 -6.912 1.00 0.00 N ATOM 0 H ARG A 54 -6.737 -0.527 -5.017 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.701 2.085 -5.721 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.105 0.078 -3.523 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -8.562 1.739 -3.204 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.530 0.329 -5.699 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.341 0.091 -4.164 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.843 2.450 -3.962 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -9.794 2.853 -5.307 1.00 0.00 H new ATOM 0 HE ARG A 54 -11.694 1.064 -6.354 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -11.664 4.214 -4.761 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.125 4.773 -5.583 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -13.568 1.788 -7.406 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -14.199 3.405 -7.074 1.00 0.00 H new ATOM 823 N VAL A 55 -5.674 1.796 -3.111 1.00 0.00 N ATOM 824 CA VAL A 55 -4.731 2.530 -2.277 1.00 0.00 C ATOM 825 C VAL A 55 -3.800 3.389 -3.126 1.00 0.00 C ATOM 826 O VAL A 55 -3.365 4.459 -2.700 1.00 0.00 O ATOM 827 CB VAL A 55 -3.885 1.576 -1.412 1.00 0.00 C ATOM 828 CG1 VAL A 55 -2.938 2.363 -0.519 1.00 0.00 C ATOM 829 CG2 VAL A 55 -4.784 0.671 -0.584 1.00 0.00 C ATOM 0 H VAL A 55 -5.788 0.815 -2.856 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.320 3.174 -1.624 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.286 0.949 -2.072 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.349 1.673 0.084 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.271 2.965 -1.137 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.514 3.016 0.136 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.170 0.004 0.021 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.411 1.279 0.069 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.416 0.081 -1.247 1.00 0.00 H new ATOM 839 N SER A 56 -3.498 2.913 -4.330 1.00 0.00 N ATOM 840 CA SER A 56 -2.615 3.636 -5.238 1.00 0.00 C ATOM 841 C SER A 56 -3.183 5.014 -5.565 1.00 0.00 C ATOM 842 O SER A 56 -2.484 6.022 -5.471 1.00 0.00 O ATOM 843 CB SER A 56 -2.411 2.837 -6.527 1.00 0.00 C ATOM 844 OG SER A 56 -1.449 3.456 -7.363 1.00 0.00 O ATOM 0 H SER A 56 -3.852 2.030 -4.699 1.00 0.00 H new ATOM 0 HA SER A 56 -1.653 3.767 -4.743 1.00 0.00 H new ATOM 0 HB2 SER A 56 -2.089 1.825 -6.284 1.00 0.00 H new ATOM 0 HB3 SER A 56 -3.358 2.751 -7.059 1.00 0.00 H new ATOM 0 HG SER A 56 -1.335 2.926 -8.179 1.00 0.00 H new ATOM 850 N GLN A 57 -4.455 5.047 -5.950 1.00 0.00 N ATOM 851 CA GLN A 57 -5.116 6.300 -6.292 1.00 0.00 C ATOM 852 C GLN A 57 -5.252 7.197 -5.066 1.00 0.00 C ATOM 853 O GLN A 57 -4.967 8.393 -5.124 1.00 0.00 O ATOM 854 CB GLN A 57 -6.496 6.026 -6.893 1.00 0.00 C ATOM 855 CG GLN A 57 -6.448 5.569 -8.342 1.00 0.00 C ATOM 856 CD GLN A 57 -5.555 6.442 -9.201 1.00 0.00 C ATOM 857 OE1 GLN A 57 -4.414 6.084 -9.494 1.00 0.00 O ATOM 858 NE2 GLN A 57 -6.070 7.595 -9.609 1.00 0.00 N ATOM 0 H GLN A 57 -5.047 4.221 -6.033 1.00 0.00 H new ATOM 0 HA GLN A 57 -4.501 6.815 -7.030 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -6.998 5.264 -6.297 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -7.099 6.932 -6.826 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -6.091 4.540 -8.383 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -7.457 5.573 -8.754 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -7.020 7.852 -9.342 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -5.515 8.224 -10.189 1.00 0.00 H new ATOM 867 N LEU A 58 -5.689 6.611 -3.956 1.00 0.00 N ATOM 868 CA LEU A 58 -5.863 7.356 -2.715 1.00 0.00 C ATOM 869 C LEU A 58 -4.629 8.199 -2.408 1.00 0.00 C ATOM 870 O LEU A 58 -4.703 9.427 -2.350 1.00 0.00 O ATOM 871 CB LEU A 58 -6.140 6.397 -1.556 1.00 0.00 C ATOM 872 CG LEU A 58 -6.403 7.046 -0.196 1.00 0.00 C ATOM 873 CD1 LEU A 58 -7.774 7.703 -0.174 1.00 0.00 C ATOM 874 CD2 LEU A 58 -6.285 6.016 0.918 1.00 0.00 C ATOM 0 H LEU A 58 -5.929 5.622 -3.891 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.715 8.024 -2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -7.003 5.784 -1.816 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -5.289 5.724 -1.456 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.651 7.818 -0.032 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.943 8.159 0.801 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.822 8.470 -0.947 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.541 6.951 -0.361 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.475 6.495 1.878 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.014 5.222 0.758 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.281 5.592 0.917 1.00 0.00 H new ATOM 886 N PHE A 59 -3.496 7.533 -2.216 1.00 0.00 N ATOM 887 CA PHE A 59 -2.246 8.221 -1.917 1.00 0.00 C ATOM 888 C PHE A 59 -1.453 8.487 -3.194 1.00 0.00 C ATOM 889 O PHE A 59 -0.221 8.467 -3.189 1.00 0.00 O ATOM 890 CB PHE A 59 -1.404 7.393 -0.944 1.00 0.00 C ATOM 891 CG PHE A 59 -2.170 6.920 0.258 1.00 0.00 C ATOM 892 CD1 PHE A 59 -2.873 7.817 1.046 1.00 0.00 C ATOM 893 CD2 PHE A 59 -2.187 5.577 0.601 1.00 0.00 C ATOM 894 CE1 PHE A 59 -3.577 7.384 2.153 1.00 0.00 C ATOM 895 CE2 PHE A 59 -2.890 5.138 1.707 1.00 0.00 C ATOM 896 CZ PHE A 59 -3.587 6.043 2.483 1.00 0.00 C ATOM 0 H PHE A 59 -3.418 6.517 -2.262 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.488 9.178 -1.454 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -1.000 6.529 -1.471 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.555 7.990 -0.612 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -2.871 8.867 0.792 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.644 4.865 -0.003 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.119 8.094 2.760 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.894 4.089 1.964 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.139 5.703 3.347 1.00 0.00 H new ATOM 906 N HIS A 60 -2.168 8.735 -4.286 1.00 0.00 N ATOM 907 CA HIS A 60 -1.532 9.005 -5.571 1.00 0.00 C ATOM 908 C HIS A 60 -0.468 10.090 -5.433 1.00 0.00 C ATOM 909 O HIS A 60 0.635 9.960 -5.963 1.00 0.00 O ATOM 910 CB HIS A 60 -2.578 9.430 -6.602 1.00 0.00 C ATOM 911 CG HIS A 60 -3.211 10.754 -6.304 1.00 0.00 C ATOM 912 ND1 HIS A 60 -3.250 11.791 -7.211 1.00 0.00 N ATOM 913 CD2 HIS A 60 -3.834 11.207 -5.190 1.00 0.00 C ATOM 914 CE1 HIS A 60 -3.868 12.825 -6.669 1.00 0.00 C ATOM 915 NE2 HIS A 60 -4.232 12.496 -5.443 1.00 0.00 N ATOM 0 H HIS A 60 -3.188 8.755 -4.307 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.050 8.088 -5.910 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.110 9.474 -7.585 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.356 8.668 -6.653 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.989 10.657 -4.274 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.045 13.777 -7.147 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -4.729 13.102 -4.790 1.00 0.00 H new ATOM 924 N GLU A 61 -0.807 11.158 -4.718 1.00 0.00 N ATOM 925 CA GLU A 61 0.120 12.265 -4.513 1.00 0.00 C ATOM 926 C GLU A 61 1.292 11.837 -3.634 1.00 0.00 C ATOM 927 O GLU A 61 2.306 12.531 -3.551 1.00 0.00 O ATOM 928 CB GLU A 61 -0.603 13.453 -3.875 1.00 0.00 C ATOM 929 CG GLU A 61 -1.451 14.247 -4.855 1.00 0.00 C ATOM 930 CD GLU A 61 -2.520 15.072 -4.165 1.00 0.00 C ATOM 931 OE1 GLU A 61 -2.204 16.190 -3.707 1.00 0.00 O ATOM 932 OE2 GLU A 61 -3.674 14.600 -4.085 1.00 0.00 O ATOM 0 H GLU A 61 -1.716 11.280 -4.271 1.00 0.00 H new ATOM 0 HA GLU A 61 0.508 12.565 -5.486 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.239 13.090 -3.068 1.00 0.00 H new ATOM 0 HB3 GLU A 61 0.135 14.117 -3.425 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -0.807 14.907 -5.436 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -1.924 13.562 -5.559 1.00 0.00 H new ATOM 939 N HIS A 62 1.145 10.690 -2.979 1.00 0.00 N ATOM 940 CA HIS A 62 2.190 10.168 -2.106 1.00 0.00 C ATOM 941 C HIS A 62 2.676 8.807 -2.594 1.00 0.00 C ATOM 942 O HIS A 62 2.226 7.758 -2.132 1.00 0.00 O ATOM 943 CB HIS A 62 1.676 10.056 -0.671 1.00 0.00 C ATOM 944 CG HIS A 62 0.921 11.264 -0.208 1.00 0.00 C ATOM 945 ND1 HIS A 62 -0.262 11.779 -0.618 1.00 0.00 N flip ATOM 946 CD2 HIS A 62 1.374 12.096 0.794 1.00 0.00 C flip ATOM 947 CE1 HIS A 62 -0.500 12.901 0.137 1.00 0.00 C flip ATOM 948 NE2 HIS A 62 0.501 13.070 0.981 1.00 0.00 N flip ATOM 0 H HIS A 62 0.312 10.104 -3.036 1.00 0.00 H new ATOM 0 HA HIS A 62 3.030 10.863 -2.129 1.00 0.00 H new ATOM 0 HB2 HIS A 62 1.030 9.182 -0.593 1.00 0.00 H new ATOM 0 HB3 HIS A 62 2.521 9.888 -0.003 1.00 0.00 H new ATOM 0 HD2 HIS A 62 2.297 11.971 1.340 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -1.366 13.541 0.054 1.00 0.00 H new ATOM 0 HE2 HIS A 62 0.586 13.825 1.662 1.00 0.00 H new ATOM 957 N PRO A 63 3.618 8.821 -3.549 1.00 0.00 N ATOM 958 CA PRO A 63 4.185 7.596 -4.120 1.00 0.00 C ATOM 959 C PRO A 63 5.066 6.847 -3.126 1.00 0.00 C ATOM 960 O PRO A 63 5.315 5.651 -3.280 1.00 0.00 O ATOM 961 CB PRO A 63 5.020 8.106 -5.297 1.00 0.00 C ATOM 962 CG PRO A 63 5.368 9.508 -4.934 1.00 0.00 C ATOM 963 CD PRO A 63 4.201 10.034 -4.146 1.00 0.00 C ATOM 0 HA PRO A 63 3.411 6.884 -4.406 1.00 0.00 H new ATOM 0 HB2 PRO A 63 5.915 7.500 -5.440 1.00 0.00 H new ATOM 0 HB3 PRO A 63 4.456 8.066 -6.229 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.284 9.542 -4.344 1.00 0.00 H new ATOM 0 HG3 PRO A 63 5.540 10.111 -5.826 1.00 0.00 H new ATOM 0 HD2 PRO A 63 4.519 10.744 -3.383 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.485 10.551 -4.785 1.00 0.00 H new ATOM 971 N ASP A 64 5.536 7.558 -2.107 1.00 0.00 N ATOM 972 CA ASP A 64 6.388 6.960 -1.086 1.00 0.00 C ATOM 973 C ASP A 64 5.598 5.982 -0.222 1.00 0.00 C ATOM 974 O ASP A 64 6.132 4.973 0.240 1.00 0.00 O ATOM 975 CB ASP A 64 7.010 8.048 -0.209 1.00 0.00 C ATOM 976 CG ASP A 64 7.588 9.188 -1.024 1.00 0.00 C ATOM 977 OD1 ASP A 64 6.829 10.120 -1.361 1.00 0.00 O ATOM 978 OD2 ASP A 64 8.800 9.148 -1.325 1.00 0.00 O ATOM 0 H ASP A 64 5.341 8.549 -1.966 1.00 0.00 H new ATOM 0 HA ASP A 64 7.184 6.410 -1.589 1.00 0.00 H new ATOM 0 HB2 ASP A 64 6.253 8.439 0.471 1.00 0.00 H new ATOM 0 HB3 ASP A 64 7.796 7.610 0.406 1.00 0.00 H new ATOM 983 N LEU A 65 4.324 6.289 -0.005 1.00 0.00 N ATOM 984 CA LEU A 65 3.459 5.438 0.805 1.00 0.00 C ATOM 985 C LEU A 65 2.981 4.230 0.007 1.00 0.00 C ATOM 986 O LEU A 65 2.999 3.102 0.500 1.00 0.00 O ATOM 987 CB LEU A 65 2.257 6.236 1.313 1.00 0.00 C ATOM 988 CG LEU A 65 2.435 6.934 2.662 1.00 0.00 C ATOM 989 CD1 LEU A 65 1.501 8.129 2.773 1.00 0.00 C ATOM 990 CD2 LEU A 65 2.192 5.957 3.804 1.00 0.00 C ATOM 0 H LEU A 65 3.867 7.121 -0.379 1.00 0.00 H new ATOM 0 HA LEU A 65 4.037 5.081 1.657 1.00 0.00 H new ATOM 0 HB2 LEU A 65 2.006 6.990 0.567 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.403 5.562 1.385 1.00 0.00 H new ATOM 0 HG LEU A 65 3.462 7.294 2.730 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.642 8.613 3.740 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.722 8.839 1.976 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.468 7.793 2.683 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.323 6.471 4.756 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.176 5.567 3.739 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.902 5.133 3.735 1.00 0.00 H new ATOM 1002 N ILE A 66 2.557 4.473 -1.229 1.00 0.00 N ATOM 1003 CA ILE A 66 2.078 3.405 -2.096 1.00 0.00 C ATOM 1004 C ILE A 66 3.115 2.294 -2.224 1.00 0.00 C ATOM 1005 O ILE A 66 2.777 1.110 -2.221 1.00 0.00 O ATOM 1006 CB ILE A 66 1.732 3.932 -3.501 1.00 0.00 C ATOM 1007 CG1 ILE A 66 0.642 5.002 -3.413 1.00 0.00 C ATOM 1008 CG2 ILE A 66 1.288 2.789 -4.402 1.00 0.00 C ATOM 1009 CD1 ILE A 66 0.396 5.724 -4.720 1.00 0.00 C ATOM 0 H ILE A 66 2.536 5.401 -1.652 1.00 0.00 H new ATOM 0 HA ILE A 66 1.175 3.005 -1.634 1.00 0.00 H new ATOM 0 HB ILE A 66 2.625 4.383 -3.934 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.287 4.536 -3.084 1.00 0.00 H new ATOM 0 HG13 ILE A 66 0.920 5.731 -2.652 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.047 3.178 -5.391 1.00 0.00 H new ATOM 0 HG22 ILE A 66 2.092 2.058 -4.486 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.406 2.311 -3.975 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.389 6.468 -4.583 1.00 0.00 H new ATOM 0 HD12 ILE A 66 1.313 6.219 -5.040 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.087 5.006 -5.480 1.00 0.00 H new ATOM 1021 N VAL A 67 4.381 2.684 -2.334 1.00 0.00 N ATOM 1022 CA VAL A 67 5.470 1.722 -2.460 1.00 0.00 C ATOM 1023 C VAL A 67 5.811 1.099 -1.111 1.00 0.00 C ATOM 1024 O VAL A 67 6.117 -0.090 -1.024 1.00 0.00 O ATOM 1025 CB VAL A 67 6.734 2.378 -3.044 1.00 0.00 C ATOM 1026 CG1 VAL A 67 7.861 1.362 -3.155 1.00 0.00 C ATOM 1027 CG2 VAL A 67 6.433 3.001 -4.399 1.00 0.00 C ATOM 0 H VAL A 67 4.678 3.660 -2.338 1.00 0.00 H new ATOM 0 HA VAL A 67 5.127 0.943 -3.141 1.00 0.00 H new ATOM 0 HB VAL A 67 7.056 3.170 -2.368 1.00 0.00 H new ATOM 0 HG11 VAL A 67 8.746 1.844 -3.570 1.00 0.00 H new ATOM 0 HG12 VAL A 67 8.093 0.967 -2.166 1.00 0.00 H new ATOM 0 HG13 VAL A 67 7.552 0.546 -3.809 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.338 3.460 -4.797 1.00 0.00 H new ATOM 0 HG22 VAL A 67 6.086 2.229 -5.085 1.00 0.00 H new ATOM 0 HG23 VAL A 67 5.660 3.761 -4.286 1.00 0.00 H new ATOM 1037 N GLY A 68 5.755 1.910 -0.059 1.00 0.00 N ATOM 1038 CA GLY A 68 6.060 1.421 1.273 1.00 0.00 C ATOM 1039 C GLY A 68 5.195 0.242 1.670 1.00 0.00 C ATOM 1040 O GLY A 68 5.700 -0.780 2.134 1.00 0.00 O ATOM 0 H GLY A 68 5.504 2.897 -0.105 1.00 0.00 H new ATOM 0 HA2 GLY A 68 7.109 1.129 1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 68 5.922 2.228 1.993 1.00 0.00 H new ATOM 1044 N PHE A 69 3.886 0.383 1.488 1.00 0.00 N ATOM 1045 CA PHE A 69 2.947 -0.678 1.834 1.00 0.00 C ATOM 1046 C PHE A 69 3.330 -1.987 1.149 1.00 0.00 C ATOM 1047 O PHE A 69 3.731 -2.948 1.803 1.00 0.00 O ATOM 1048 CB PHE A 69 1.524 -0.278 1.437 1.00 0.00 C ATOM 1049 CG PHE A 69 0.521 -1.382 1.611 1.00 0.00 C ATOM 1050 CD1 PHE A 69 0.174 -1.828 2.876 1.00 0.00 C ATOM 1051 CD2 PHE A 69 -0.075 -1.974 0.509 1.00 0.00 C ATOM 1052 CE1 PHE A 69 -0.749 -2.844 3.040 1.00 0.00 C ATOM 1053 CE2 PHE A 69 -1.000 -2.990 0.667 1.00 0.00 C ATOM 1054 CZ PHE A 69 -1.336 -3.426 1.933 1.00 0.00 C ATOM 0 H PHE A 69 3.451 1.222 1.103 1.00 0.00 H new ATOM 0 HA PHE A 69 2.987 -0.828 2.913 1.00 0.00 H new ATOM 0 HB2 PHE A 69 1.216 0.580 2.035 1.00 0.00 H new ATOM 0 HB3 PHE A 69 1.522 0.043 0.395 1.00 0.00 H new ATOM 0 HD1 PHE A 69 0.630 -1.376 3.745 1.00 0.00 H new ATOM 0 HD2 PHE A 69 0.186 -1.638 -0.484 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -1.011 -3.182 4.032 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -1.459 -3.442 -0.200 1.00 0.00 H new ATOM 0 HZ PHE A 69 -2.057 -4.221 2.058 1.00 0.00 H new ATOM 1064 N ASN A 70 3.201 -2.015 -0.174 1.00 0.00 N ATOM 1065 CA ASN A 70 3.532 -3.205 -0.949 1.00 0.00 C ATOM 1066 C ASN A 70 4.711 -3.948 -0.328 1.00 0.00 C ATOM 1067 O ASN A 70 4.579 -5.092 0.106 1.00 0.00 O ATOM 1068 CB ASN A 70 3.859 -2.824 -2.394 1.00 0.00 C ATOM 1069 CG ASN A 70 2.685 -2.175 -3.100 1.00 0.00 C ATOM 1070 OD1 ASN A 70 1.546 -2.258 -2.640 1.00 0.00 O ATOM 1071 ND2 ASN A 70 2.958 -1.523 -4.225 1.00 0.00 N ATOM 0 H ASN A 70 2.870 -1.227 -0.731 1.00 0.00 H new ATOM 0 HA ASN A 70 2.665 -3.865 -0.942 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.708 -2.141 -2.403 1.00 0.00 H new ATOM 0 HB3 ASN A 70 4.162 -3.716 -2.943 1.00 0.00 H new ATOM 0 HD21 ASN A 70 2.209 -1.066 -4.744 1.00 0.00 H new ATOM 0 HD22 ASN A 70 3.917 -1.480 -4.570 1.00 0.00 H new ATOM 1078 N ALA A 71 5.864 -3.288 -0.288 1.00 0.00 N ATOM 1079 CA ALA A 71 7.066 -3.885 0.283 1.00 0.00 C ATOM 1080 C ALA A 71 6.825 -4.341 1.717 1.00 0.00 C ATOM 1081 O ALA A 71 7.177 -5.460 2.091 1.00 0.00 O ATOM 1082 CB ALA A 71 8.222 -2.896 0.229 1.00 0.00 C ATOM 0 H ALA A 71 5.991 -2.341 -0.644 1.00 0.00 H new ATOM 0 HA ALA A 71 7.323 -4.762 -0.311 1.00 0.00 H new ATOM 0 HB1 ALA A 71 9.113 -3.354 0.658 1.00 0.00 H new ATOM 0 HB2 ALA A 71 8.418 -2.622 -0.808 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.963 -2.003 0.798 1.00 0.00 H new ATOM 1088 N PHE A 72 6.222 -3.469 2.518 1.00 0.00 N ATOM 1089 CA PHE A 72 5.935 -3.782 3.913 1.00 0.00 C ATOM 1090 C PHE A 72 5.272 -5.151 4.037 1.00 0.00 C ATOM 1091 O PHE A 72 5.818 -6.064 4.659 1.00 0.00 O ATOM 1092 CB PHE A 72 5.032 -2.708 4.524 1.00 0.00 C ATOM 1093 CG PHE A 72 5.213 -2.545 6.006 1.00 0.00 C ATOM 1094 CD1 PHE A 72 4.731 -3.501 6.885 1.00 0.00 C ATOM 1095 CD2 PHE A 72 5.864 -1.436 6.520 1.00 0.00 C ATOM 1096 CE1 PHE A 72 4.896 -3.355 8.250 1.00 0.00 C ATOM 1097 CE2 PHE A 72 6.033 -1.284 7.883 1.00 0.00 C ATOM 1098 CZ PHE A 72 5.547 -2.244 8.749 1.00 0.00 C ATOM 0 H PHE A 72 5.922 -2.539 2.225 1.00 0.00 H new ATOM 0 HA PHE A 72 6.880 -3.804 4.456 1.00 0.00 H new ATOM 0 HB2 PHE A 72 5.232 -1.755 4.035 1.00 0.00 H new ATOM 0 HB3 PHE A 72 3.992 -2.960 4.319 1.00 0.00 H new ATOM 0 HD1 PHE A 72 4.220 -4.371 6.499 1.00 0.00 H new ATOM 0 HD2 PHE A 72 6.244 -0.681 5.848 1.00 0.00 H new ATOM 0 HE1 PHE A 72 4.517 -4.108 8.925 1.00 0.00 H new ATOM 0 HE2 PHE A 72 6.545 -0.415 8.271 1.00 0.00 H new ATOM 0 HZ PHE A 72 5.676 -2.126 9.815 1.00 0.00 H new ATOM 1108 N LEU A 73 4.092 -5.286 3.443 1.00 0.00 N ATOM 1109 CA LEU A 73 3.353 -6.543 3.486 1.00 0.00 C ATOM 1110 C LEU A 73 4.305 -7.735 3.493 1.00 0.00 C ATOM 1111 O LEU A 73 5.286 -7.781 2.751 1.00 0.00 O ATOM 1112 CB LEU A 73 2.404 -6.641 2.291 1.00 0.00 C ATOM 1113 CG LEU A 73 1.010 -6.043 2.490 1.00 0.00 C ATOM 1114 CD1 LEU A 73 0.241 -6.034 1.177 1.00 0.00 C ATOM 1115 CD2 LEU A 73 0.245 -6.817 3.553 1.00 0.00 C ATOM 0 H LEU A 73 3.626 -4.541 2.926 1.00 0.00 H new ATOM 0 HA LEU A 73 2.770 -6.562 4.407 1.00 0.00 H new ATOM 0 HB2 LEU A 73 2.872 -6.146 1.440 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.292 -7.693 2.027 1.00 0.00 H new ATOM 0 HG LEU A 73 1.122 -5.013 2.829 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -0.748 -5.605 1.338 1.00 0.00 H new ATOM 0 HD12 LEU A 73 0.781 -5.436 0.443 1.00 0.00 H new ATOM 0 HD13 LEU A 73 0.139 -7.055 0.808 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.744 -6.378 3.681 1.00 0.00 H new ATOM 0 HD22 LEU A 73 0.143 -7.857 3.243 1.00 0.00 H new ATOM 0 HD23 LEU A 73 0.788 -6.772 4.497 1.00 0.00 H new