USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=9 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 -157:sc= 1.18 USER MOD Single : A 19 GLN : amide:sc= -0.0411 X(o=-0.041,f=-0.049) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.0193 USER MOD Single : A 32 ASN : amide:sc= -2.69! C(o=-2.7!,f=-4.3!) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -161:sc= -0.0368 (180deg=-0.241) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.129 K(o=-0.13,f=-1.8!) 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=-0.00167 USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 HIS : no HD1:sc= -4.5! C(o=-4.5!,f=-3.1!) USER MOD Single : A 62 HIS : no HD1:sc= -0.745 K(o=-0.74,f=-0.13) USER MOD Single : A 70 ASN : amide:sc= -0.0649 X(o=-0.065,f=0) USER MOD ----------------------------------------------------------------- ATOM 186 N TYR A 16 2.432 0.510 9.354 1.00 0.00 N ATOM 187 CA TYR A 16 2.113 1.258 8.144 1.00 0.00 C ATOM 188 C TYR A 16 0.767 1.964 8.278 1.00 0.00 C ATOM 189 O TYR A 16 0.588 3.082 7.795 1.00 0.00 O ATOM 190 CB TYR A 16 2.093 0.324 6.932 1.00 0.00 C ATOM 191 CG TYR A 16 1.738 1.020 5.638 1.00 0.00 C ATOM 192 CD1 TYR A 16 0.439 1.443 5.387 1.00 0.00 C ATOM 193 CD2 TYR A 16 2.703 1.254 4.665 1.00 0.00 C ATOM 194 CE1 TYR A 16 0.110 2.078 4.205 1.00 0.00 C ATOM 195 CE2 TYR A 16 2.384 1.890 3.481 1.00 0.00 C ATOM 196 CZ TYR A 16 1.086 2.300 3.255 1.00 0.00 C ATOM 197 OH TYR A 16 0.763 2.933 2.077 1.00 0.00 O ATOM 0 HA TYR A 16 2.886 2.013 8.000 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.072 -0.143 6.827 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.376 -0.477 7.113 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.327 1.273 6.129 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.720 0.933 4.838 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.905 2.399 4.025 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.146 2.065 2.736 1.00 0.00 H new ATOM 0 HH TYR A 16 1.417 2.694 1.387 1.00 0.00 H new ATOM 207 N LEU A 17 -0.176 1.302 8.939 1.00 0.00 N ATOM 208 CA LEU A 17 -1.507 1.865 9.140 1.00 0.00 C ATOM 209 C LEU A 17 -1.436 3.161 9.941 1.00 0.00 C ATOM 210 O LEU A 17 -1.747 4.236 9.430 1.00 0.00 O ATOM 211 CB LEU A 17 -2.406 0.857 9.858 1.00 0.00 C ATOM 212 CG LEU A 17 -3.883 1.235 9.970 1.00 0.00 C ATOM 213 CD1 LEU A 17 -4.039 2.579 10.664 1.00 0.00 C ATOM 214 CD2 LEU A 17 -4.532 1.265 8.594 1.00 0.00 C ATOM 0 H LEU A 17 -0.044 0.376 9.345 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.931 2.088 8.161 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.335 -0.098 9.338 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.014 0.703 10.863 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.387 0.478 10.571 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.097 2.831 10.735 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.612 2.523 11.665 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.520 3.347 10.090 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.583 1.536 8.693 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.025 2.000 7.969 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.453 0.280 8.133 1.00 0.00 H new ATOM 226 N ASP A 18 -1.022 3.050 11.199 1.00 0.00 N ATOM 227 CA ASP A 18 -0.907 4.213 12.071 1.00 0.00 C ATOM 228 C ASP A 18 -0.205 5.362 11.353 1.00 0.00 C ATOM 229 O ASP A 18 -0.630 6.514 11.444 1.00 0.00 O ATOM 230 CB ASP A 18 -0.142 3.849 13.344 1.00 0.00 C ATOM 231 CG ASP A 18 -0.276 4.906 14.423 1.00 0.00 C ATOM 232 OD1 ASP A 18 -1.420 5.190 14.835 1.00 0.00 O ATOM 233 OD2 ASP A 18 0.762 5.449 14.853 1.00 0.00 O ATOM 0 H ASP A 18 -0.761 2.167 11.637 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.913 4.536 12.340 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.510 2.896 13.725 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.912 3.711 13.104 1.00 0.00 H new ATOM 238 N GLN A 19 0.870 5.041 10.641 1.00 0.00 N ATOM 239 CA GLN A 19 1.631 6.047 9.910 1.00 0.00 C ATOM 240 C GLN A 19 0.705 6.943 9.094 1.00 0.00 C ATOM 241 O GLN A 19 0.784 8.169 9.170 1.00 0.00 O ATOM 242 CB GLN A 19 2.652 5.376 8.990 1.00 0.00 C ATOM 243 CG GLN A 19 3.981 5.084 9.667 1.00 0.00 C ATOM 244 CD GLN A 19 4.813 6.332 9.883 1.00 0.00 C ATOM 245 OE1 GLN A 19 5.151 7.039 8.933 1.00 0.00 O ATOM 246 NE2 GLN A 19 5.149 6.611 11.138 1.00 0.00 N ATOM 0 H GLN A 19 1.234 4.092 10.555 1.00 0.00 H new ATOM 0 HA GLN A 19 2.159 6.666 10.636 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.232 4.443 8.615 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.827 6.017 8.126 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.797 4.604 10.628 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.546 4.376 9.060 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.847 5.998 11.895 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.708 7.439 11.344 1.00 0.00 H new ATOM 255 N VAL A 20 -0.174 6.322 8.313 1.00 0.00 N ATOM 256 CA VAL A 20 -1.116 7.063 7.482 1.00 0.00 C ATOM 257 C VAL A 20 -2.021 7.946 8.333 1.00 0.00 C ATOM 258 O VAL A 20 -2.277 9.102 7.994 1.00 0.00 O ATOM 259 CB VAL A 20 -1.988 6.114 6.640 1.00 0.00 C ATOM 260 CG1 VAL A 20 -2.975 6.904 5.794 1.00 0.00 C ATOM 261 CG2 VAL A 20 -1.116 5.225 5.765 1.00 0.00 C ATOM 0 H VAL A 20 -0.253 5.308 8.239 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.525 7.690 6.814 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.556 5.475 7.316 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.582 6.216 5.206 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.621 7.494 6.444 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.430 7.569 5.125 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.749 4.561 5.177 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.520 5.845 5.096 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.454 4.631 6.395 1.00 0.00 H new ATOM 271 N LYS A 21 -2.504 7.395 9.442 1.00 0.00 N ATOM 272 CA LYS A 21 -3.380 8.133 10.344 1.00 0.00 C ATOM 273 C LYS A 21 -2.739 9.450 10.770 1.00 0.00 C ATOM 274 O LYS A 21 -3.409 10.480 10.847 1.00 0.00 O ATOM 275 CB LYS A 21 -3.703 7.288 11.579 1.00 0.00 C ATOM 276 CG LYS A 21 -4.726 7.926 12.502 1.00 0.00 C ATOM 277 CD LYS A 21 -4.069 8.869 13.495 1.00 0.00 C ATOM 278 CE LYS A 21 -4.858 8.950 14.793 1.00 0.00 C ATOM 279 NZ LYS A 21 -6.113 9.735 14.632 1.00 0.00 N ATOM 0 H LYS A 21 -2.303 6.440 9.737 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.304 8.355 9.811 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.074 6.315 11.256 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.784 7.109 12.137 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.460 8.473 11.910 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.267 7.148 13.041 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.055 8.529 13.705 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.987 9.863 13.055 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.101 7.943 15.134 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.240 9.408 15.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.621 9.767 15.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.881 10.703 14.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.715 9.284 13.913 1.00 0.00 H new ATOM 293 N ILE A 22 -1.440 9.408 11.044 1.00 0.00 N ATOM 294 CA ILE A 22 -0.709 10.599 11.459 1.00 0.00 C ATOM 295 C ILE A 22 -0.593 11.600 10.315 1.00 0.00 C ATOM 296 O ILE A 22 -0.978 12.761 10.452 1.00 0.00 O ATOM 297 CB ILE A 22 0.704 10.246 11.962 1.00 0.00 C ATOM 298 CG1 ILE A 22 0.622 9.263 13.132 1.00 0.00 C ATOM 299 CG2 ILE A 22 1.450 11.506 12.373 1.00 0.00 C ATOM 300 CD1 ILE A 22 1.943 8.604 13.461 1.00 0.00 C ATOM 0 H ILE A 22 -0.872 8.563 10.986 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.275 11.048 12.275 1.00 0.00 H new ATOM 0 HB ILE A 22 1.254 9.770 11.150 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.259 9.790 14.014 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.111 8.491 12.897 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.446 11.240 12.726 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.535 12.174 11.516 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.904 12.008 13.172 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.810 7.921 14.300 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.299 8.049 12.593 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.674 9.367 13.728 1.00 0.00 H new ATOM 312 N ARG A 23 -0.063 11.142 9.186 1.00 0.00 N ATOM 313 CA ARG A 23 0.103 11.997 8.017 1.00 0.00 C ATOM 314 C ARG A 23 -1.225 12.633 7.617 1.00 0.00 C ATOM 315 O ARG A 23 -1.274 13.802 7.231 1.00 0.00 O ATOM 316 CB ARG A 23 0.668 11.192 6.846 1.00 0.00 C ATOM 317 CG ARG A 23 1.365 12.046 5.799 1.00 0.00 C ATOM 318 CD ARG A 23 2.790 12.379 6.211 1.00 0.00 C ATOM 319 NE ARG A 23 2.842 13.496 7.150 1.00 0.00 N ATOM 320 CZ ARG A 23 2.539 14.747 6.822 1.00 0.00 C ATOM 321 NH1 ARG A 23 2.165 15.039 5.584 1.00 0.00 N ATOM 322 NH2 ARG A 23 2.610 15.709 7.733 1.00 0.00 N ATOM 0 H ARG A 23 0.259 10.183 9.056 1.00 0.00 H new ATOM 0 HA ARG A 23 0.804 12.791 8.275 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.374 10.455 7.230 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.143 10.640 6.371 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.375 11.518 4.845 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.804 12.968 5.648 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.250 11.502 6.666 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.376 12.623 5.325 1.00 0.00 H new ATOM 0 HE ARG A 23 3.127 13.305 8.111 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.109 14.302 4.881 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.933 16.000 5.335 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.898 15.488 8.686 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.377 16.669 7.480 1.00 0.00 H new ATOM 336 N PHE A 24 -2.300 11.857 7.711 1.00 0.00 N ATOM 337 CA PHE A 24 -3.628 12.344 7.357 1.00 0.00 C ATOM 338 C PHE A 24 -4.440 12.665 8.608 1.00 0.00 C ATOM 339 O PHE A 24 -5.639 12.395 8.670 1.00 0.00 O ATOM 340 CB PHE A 24 -4.366 11.306 6.509 1.00 0.00 C ATOM 341 CG PHE A 24 -3.794 11.143 5.130 1.00 0.00 C ATOM 342 CD1 PHE A 24 -2.658 10.378 4.923 1.00 0.00 C ATOM 343 CD2 PHE A 24 -4.392 11.756 4.041 1.00 0.00 C ATOM 344 CE1 PHE A 24 -2.129 10.225 3.655 1.00 0.00 C ATOM 345 CE2 PHE A 24 -3.868 11.606 2.770 1.00 0.00 C ATOM 346 CZ PHE A 24 -2.735 10.841 2.577 1.00 0.00 C ATOM 0 H PHE A 24 -2.277 10.888 8.029 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.510 13.259 6.777 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.339 10.344 7.021 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.414 11.594 6.427 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.180 9.895 5.762 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.277 12.358 4.186 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.243 9.625 3.507 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.345 12.087 1.929 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.323 10.724 1.585 1.00 0.00 H new ATOM 356 N GLY A 25 -3.777 13.245 9.605 1.00 0.00 N ATOM 357 CA GLY A 25 -4.452 13.593 10.841 1.00 0.00 C ATOM 358 C GLY A 25 -5.722 14.386 10.605 1.00 0.00 C ATOM 359 O GLY A 25 -6.820 13.916 10.901 1.00 0.00 O ATOM 0 H GLY A 25 -2.785 13.480 9.578 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.693 12.682 11.389 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.776 14.173 11.469 1.00 0.00 H new ATOM 363 N SER A 26 -5.573 15.595 10.071 1.00 0.00 N ATOM 364 CA SER A 26 -6.717 16.457 9.801 1.00 0.00 C ATOM 365 C SER A 26 -7.242 16.235 8.386 1.00 0.00 C ATOM 366 O SER A 26 -7.698 17.170 7.727 1.00 0.00 O ATOM 367 CB SER A 26 -6.331 17.926 9.989 1.00 0.00 C ATOM 368 OG SER A 26 -5.894 18.172 11.315 1.00 0.00 O ATOM 0 H SER A 26 -4.671 15.999 9.817 1.00 0.00 H new ATOM 0 HA SER A 26 -7.507 16.203 10.507 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.540 18.190 9.287 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.186 18.562 9.760 1.00 0.00 H new ATOM 0 HG SER A 26 -5.651 19.117 11.410 1.00 0.00 H new ATOM 374 N ASP A 27 -7.174 14.991 7.925 1.00 0.00 N ATOM 375 CA ASP A 27 -7.644 14.644 6.589 1.00 0.00 C ATOM 376 C ASP A 27 -8.630 13.482 6.644 1.00 0.00 C ATOM 377 O ASP A 27 -8.312 12.348 6.285 1.00 0.00 O ATOM 378 CB ASP A 27 -6.461 14.284 5.687 1.00 0.00 C ATOM 379 CG ASP A 27 -5.677 15.503 5.245 1.00 0.00 C ATOM 380 OD1 ASP A 27 -4.982 16.101 6.093 1.00 0.00 O ATOM 381 OD2 ASP A 27 -5.759 15.860 4.051 1.00 0.00 O ATOM 0 H ASP A 27 -6.798 14.206 8.457 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.157 15.512 6.174 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.797 13.602 6.218 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.827 13.753 4.808 1.00 0.00 H new ATOM 386 N PRO A 28 -9.857 13.767 7.105 1.00 0.00 N ATOM 387 CA PRO A 28 -10.914 12.759 7.219 1.00 0.00 C ATOM 388 C PRO A 28 -11.427 12.300 5.858 1.00 0.00 C ATOM 389 O PRO A 28 -11.928 11.185 5.717 1.00 0.00 O ATOM 390 CB PRO A 28 -12.019 13.489 7.988 1.00 0.00 C ATOM 391 CG PRO A 28 -11.793 14.932 7.697 1.00 0.00 C ATOM 392 CD PRO A 28 -10.305 15.097 7.551 1.00 0.00 C ATOM 0 HA PRO A 28 -10.561 11.852 7.710 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -13.008 13.169 7.659 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -11.957 13.286 9.057 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -12.310 15.232 6.786 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -12.178 15.557 8.502 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -10.056 15.870 6.824 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.838 15.383 8.493 1.00 0.00 H new ATOM 400 N ALA A 29 -11.297 13.167 4.859 1.00 0.00 N ATOM 401 CA ALA A 29 -11.744 12.849 3.509 1.00 0.00 C ATOM 402 C ALA A 29 -10.953 11.683 2.928 1.00 0.00 C ATOM 403 O ALA A 29 -11.528 10.702 2.455 1.00 0.00 O ATOM 404 CB ALA A 29 -11.622 14.071 2.611 1.00 0.00 C ATOM 0 H ALA A 29 -10.886 14.095 4.960 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.792 12.553 3.561 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.959 13.819 1.606 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.238 14.878 3.009 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.581 14.393 2.574 1.00 0.00 H new ATOM 410 N THR A 30 -9.628 11.795 2.967 1.00 0.00 N ATOM 411 CA THR A 30 -8.757 10.750 2.443 1.00 0.00 C ATOM 412 C THR A 30 -8.811 9.501 3.314 1.00 0.00 C ATOM 413 O THR A 30 -9.117 8.409 2.834 1.00 0.00 O ATOM 414 CB THR A 30 -7.298 11.232 2.346 1.00 0.00 C ATOM 415 OG1 THR A 30 -7.207 12.344 1.448 1.00 0.00 O ATOM 416 CG2 THR A 30 -6.388 10.111 1.866 1.00 0.00 C ATOM 0 H THR A 30 -9.135 12.599 3.356 1.00 0.00 H new ATOM 0 HA THR A 30 -9.119 10.508 1.444 1.00 0.00 H new ATOM 0 HB THR A 30 -6.975 11.541 3.340 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.277 12.649 1.398 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.363 10.476 1.805 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.436 9.278 2.567 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.713 9.775 0.881 1.00 0.00 H new ATOM 424 N TYR A 31 -8.514 9.668 4.598 1.00 0.00 N ATOM 425 CA TYR A 31 -8.527 8.552 5.537 1.00 0.00 C ATOM 426 C TYR A 31 -9.816 7.747 5.408 1.00 0.00 C ATOM 427 O TYR A 31 -9.802 6.518 5.466 1.00 0.00 O ATOM 428 CB TYR A 31 -8.373 9.063 6.971 1.00 0.00 C ATOM 429 CG TYR A 31 -7.801 8.035 7.921 1.00 0.00 C ATOM 430 CD1 TYR A 31 -6.451 7.708 7.892 1.00 0.00 C ATOM 431 CD2 TYR A 31 -8.611 7.393 8.850 1.00 0.00 C ATOM 432 CE1 TYR A 31 -5.924 6.769 8.758 1.00 0.00 C ATOM 433 CE2 TYR A 31 -8.092 6.454 9.721 1.00 0.00 C ATOM 434 CZ TYR A 31 -6.749 6.145 9.670 1.00 0.00 C ATOM 435 OH TYR A 31 -6.228 5.210 10.536 1.00 0.00 O ATOM 0 H TYR A 31 -8.261 10.565 5.012 1.00 0.00 H new ATOM 0 HA TYR A 31 -7.687 7.900 5.299 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.728 9.941 6.968 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.347 9.384 7.340 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.802 8.196 7.180 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.663 7.632 8.892 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.873 6.525 8.721 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.735 5.965 10.438 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.941 4.866 11.114 1.00 0.00 H new ATOM 445 N ASN A 32 -10.930 8.450 5.232 1.00 0.00 N ATOM 446 CA ASN A 32 -12.229 7.802 5.095 1.00 0.00 C ATOM 447 C ASN A 32 -12.205 6.765 3.976 1.00 0.00 C ATOM 448 O ASN A 32 -12.403 5.575 4.214 1.00 0.00 O ATOM 449 CB ASN A 32 -13.315 8.843 4.816 1.00 0.00 C ATOM 450 CG ASN A 32 -13.843 9.481 6.087 1.00 0.00 C ATOM 451 OD1 ASN A 32 -13.410 9.147 7.189 1.00 0.00 O ATOM 452 ND2 ASN A 32 -14.785 10.406 5.937 1.00 0.00 N ATOM 0 H ASN A 32 -10.959 9.468 5.181 1.00 0.00 H new ATOM 0 HA ASN A 32 -12.454 7.294 6.033 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -12.913 9.618 4.163 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.138 8.371 4.280 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -15.179 10.870 6.755 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -15.114 10.652 5.003 1.00 0.00 H new ATOM 459 N GLY A 33 -11.958 7.227 2.753 1.00 0.00 N ATOM 460 CA GLY A 33 -11.911 6.328 1.616 1.00 0.00 C ATOM 461 C GLY A 33 -11.170 5.042 1.924 1.00 0.00 C ATOM 462 O GLY A 33 -11.640 3.952 1.595 1.00 0.00 O ATOM 0 H GLY A 33 -11.790 8.208 2.531 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.927 6.092 1.301 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.427 6.831 0.779 1.00 0.00 H new ATOM 466 N PHE A 34 -10.008 5.167 2.556 1.00 0.00 N ATOM 467 CA PHE A 34 -9.199 4.005 2.906 1.00 0.00 C ATOM 468 C PHE A 34 -10.011 3.003 3.721 1.00 0.00 C ATOM 469 O PHE A 34 -9.923 1.793 3.504 1.00 0.00 O ATOM 470 CB PHE A 34 -7.962 4.438 3.695 1.00 0.00 C ATOM 471 CG PHE A 34 -6.998 3.317 3.962 1.00 0.00 C ATOM 472 CD1 PHE A 34 -6.050 2.962 3.016 1.00 0.00 C ATOM 473 CD2 PHE A 34 -7.040 2.619 5.158 1.00 0.00 C ATOM 474 CE1 PHE A 34 -5.162 1.931 3.258 1.00 0.00 C ATOM 475 CE2 PHE A 34 -6.155 1.587 5.406 1.00 0.00 C ATOM 476 CZ PHE A 34 -5.214 1.243 4.455 1.00 0.00 C ATOM 0 H PHE A 34 -9.605 6.061 2.836 1.00 0.00 H new ATOM 0 HA PHE A 34 -8.881 3.522 1.982 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -7.447 5.226 3.145 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -8.279 4.868 4.645 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -6.004 3.497 2.079 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.773 2.885 5.905 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.428 1.663 2.512 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -6.199 1.050 6.342 1.00 0.00 H new ATOM 0 HZ PHE A 34 -4.520 0.438 4.647 1.00 0.00 H new ATOM 486 N LEU A 35 -10.800 3.513 4.659 1.00 0.00 N ATOM 487 CA LEU A 35 -11.628 2.664 5.508 1.00 0.00 C ATOM 488 C LEU A 35 -12.628 1.870 4.674 1.00 0.00 C ATOM 489 O LEU A 35 -12.908 0.707 4.964 1.00 0.00 O ATOM 490 CB LEU A 35 -12.370 3.511 6.543 1.00 0.00 C ATOM 491 CG LEU A 35 -11.559 3.935 7.768 1.00 0.00 C ATOM 492 CD1 LEU A 35 -12.267 5.054 8.517 1.00 0.00 C ATOM 493 CD2 LEU A 35 -11.318 2.746 8.687 1.00 0.00 C ATOM 0 H LEU A 35 -10.884 4.511 4.851 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.974 1.962 6.024 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -12.742 4.409 6.049 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -13.241 2.951 6.884 1.00 0.00 H new ATOM 0 HG LEU A 35 -10.593 4.308 7.428 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -11.675 5.342 9.385 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -12.387 5.914 7.858 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -13.247 4.709 8.845 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -10.739 3.067 9.553 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -12.275 2.343 9.019 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -10.767 1.975 8.148 1.00 0.00 H new ATOM 505 N GLU A 36 -13.162 2.506 3.636 1.00 0.00 N ATOM 506 CA GLU A 36 -14.130 1.858 2.759 1.00 0.00 C ATOM 507 C GLU A 36 -13.467 0.758 1.935 1.00 0.00 C ATOM 508 O GLU A 36 -13.996 -0.347 1.816 1.00 0.00 O ATOM 509 CB GLU A 36 -14.778 2.886 1.829 1.00 0.00 C ATOM 510 CG GLU A 36 -15.866 3.710 2.496 1.00 0.00 C ATOM 511 CD GLU A 36 -16.392 4.816 1.602 1.00 0.00 C ATOM 512 OE1 GLU A 36 -15.607 5.345 0.788 1.00 0.00 O ATOM 513 OE2 GLU A 36 -17.590 5.152 1.717 1.00 0.00 O ATOM 0 H GLU A 36 -12.941 3.469 3.382 1.00 0.00 H new ATOM 0 HA GLU A 36 -14.901 1.406 3.383 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -14.007 3.557 1.450 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -15.202 2.368 0.968 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -16.690 3.055 2.780 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -15.474 4.146 3.415 1.00 0.00 H new ATOM 520 N ILE A 37 -12.306 1.070 1.368 1.00 0.00 N ATOM 521 CA ILE A 37 -11.570 0.108 0.557 1.00 0.00 C ATOM 522 C ILE A 37 -11.394 -1.214 1.295 1.00 0.00 C ATOM 523 O ILE A 37 -11.472 -2.286 0.696 1.00 0.00 O ATOM 524 CB ILE A 37 -10.184 0.650 0.160 1.00 0.00 C ATOM 525 CG1 ILE A 37 -10.330 1.932 -0.663 1.00 0.00 C ATOM 526 CG2 ILE A 37 -9.407 -0.401 -0.619 1.00 0.00 C ATOM 527 CD1 ILE A 37 -9.087 2.794 -0.664 1.00 0.00 C ATOM 0 H ILE A 37 -11.855 1.981 1.455 1.00 0.00 H new ATOM 0 HA ILE A 37 -12.158 -0.059 -0.345 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.628 0.885 1.068 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.580 1.668 -1.691 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.165 2.513 -0.271 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.430 -0.003 -0.892 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.277 -1.290 -0.001 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -9.957 -0.665 -1.522 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.263 3.685 -1.267 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.848 3.088 0.358 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.254 2.231 -1.084 1.00 0.00 H new ATOM 539 N MET A 38 -11.158 -1.130 2.600 1.00 0.00 N ATOM 540 CA MET A 38 -10.974 -2.321 3.422 1.00 0.00 C ATOM 541 C MET A 38 -12.240 -3.172 3.437 1.00 0.00 C ATOM 542 O MET A 38 -12.199 -4.370 3.155 1.00 0.00 O ATOM 543 CB MET A 38 -10.593 -1.927 4.850 1.00 0.00 C ATOM 544 CG MET A 38 -9.097 -1.760 5.056 1.00 0.00 C ATOM 545 SD MET A 38 -8.273 -3.312 5.463 1.00 0.00 S ATOM 546 CE MET A 38 -7.254 -3.545 4.009 1.00 0.00 C ATOM 0 H MET A 38 -11.090 -0.250 3.111 1.00 0.00 H new ATOM 0 HA MET A 38 -10.166 -2.911 2.988 1.00 0.00 H new ATOM 0 HB2 MET A 38 -11.093 -0.993 5.106 1.00 0.00 H new ATOM 0 HB3 MET A 38 -10.964 -2.686 5.539 1.00 0.00 H new ATOM 0 HG2 MET A 38 -8.654 -1.345 4.151 1.00 0.00 H new ATOM 0 HG3 MET A 38 -8.923 -1.040 5.856 1.00 0.00 H new ATOM 0 HE1 MET A 38 -6.681 -4.467 4.110 1.00 0.00 H new ATOM 0 HE2 MET A 38 -7.889 -3.607 3.126 1.00 0.00 H new ATOM 0 HE3 MET A 38 -6.570 -2.703 3.905 1.00 0.00 H new ATOM 556 N LYS A 39 -13.365 -2.545 3.767 1.00 0.00 N ATOM 557 CA LYS A 39 -14.644 -3.244 3.818 1.00 0.00 C ATOM 558 C LYS A 39 -14.791 -4.196 2.636 1.00 0.00 C ATOM 559 O LYS A 39 -15.204 -5.344 2.800 1.00 0.00 O ATOM 560 CB LYS A 39 -15.797 -2.239 3.823 1.00 0.00 C ATOM 561 CG LYS A 39 -16.006 -1.560 5.166 1.00 0.00 C ATOM 562 CD LYS A 39 -16.813 -0.280 5.024 1.00 0.00 C ATOM 563 CE LYS A 39 -18.253 -0.570 4.631 1.00 0.00 C ATOM 564 NZ LYS A 39 -19.160 0.562 4.972 1.00 0.00 N ATOM 0 H LYS A 39 -13.417 -1.554 4.003 1.00 0.00 H new ATOM 0 HA LYS A 39 -14.674 -3.828 4.738 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -15.608 -1.478 3.066 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -16.716 -2.751 3.537 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -16.520 -2.242 5.843 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -15.039 -1.334 5.615 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -16.795 0.269 5.966 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -16.352 0.361 4.273 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -18.305 -0.767 3.560 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -18.593 -1.473 5.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -20.132 0.325 4.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -19.130 0.734 5.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -18.851 1.418 4.469 1.00 0.00 H new ATOM 578 N GLU A 40 -14.449 -3.713 1.446 1.00 0.00 N ATOM 579 CA GLU A 40 -14.543 -4.523 0.237 1.00 0.00 C ATOM 580 C GLU A 40 -13.804 -5.847 0.410 1.00 0.00 C ATOM 581 O GLU A 40 -14.390 -6.920 0.272 1.00 0.00 O ATOM 582 CB GLU A 40 -13.972 -3.760 -0.960 1.00 0.00 C ATOM 583 CG GLU A 40 -14.879 -2.650 -1.464 1.00 0.00 C ATOM 584 CD GLU A 40 -15.972 -3.162 -2.382 1.00 0.00 C ATOM 585 OE1 GLU A 40 -15.746 -4.186 -3.060 1.00 0.00 O ATOM 586 OE2 GLU A 40 -17.053 -2.539 -2.422 1.00 0.00 O ATOM 0 H GLU A 40 -14.104 -2.765 1.293 1.00 0.00 H new ATOM 0 HA GLU A 40 -15.596 -4.736 0.054 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -13.009 -3.332 -0.681 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -13.786 -4.462 -1.772 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -15.333 -2.142 -0.613 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -14.281 -1.910 -1.995 1.00 0.00 H new ATOM 593 N PHE A 41 -12.513 -5.762 0.714 1.00 0.00 N ATOM 594 CA PHE A 41 -11.692 -6.952 0.904 1.00 0.00 C ATOM 595 C PHE A 41 -12.247 -7.820 2.030 1.00 0.00 C ATOM 596 O PHE A 41 -12.201 -9.049 1.963 1.00 0.00 O ATOM 597 CB PHE A 41 -10.247 -6.557 1.215 1.00 0.00 C ATOM 598 CG PHE A 41 -9.313 -7.728 1.311 1.00 0.00 C ATOM 599 CD1 PHE A 41 -9.247 -8.486 2.469 1.00 0.00 C ATOM 600 CD2 PHE A 41 -8.500 -8.072 0.243 1.00 0.00 C ATOM 601 CE1 PHE A 41 -8.387 -9.565 2.560 1.00 0.00 C ATOM 602 CE2 PHE A 41 -7.638 -9.150 0.328 1.00 0.00 C ATOM 603 CZ PHE A 41 -7.583 -9.898 1.488 1.00 0.00 C ATOM 0 H PHE A 41 -12.013 -4.881 0.834 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.712 -7.529 -0.021 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -9.889 -5.880 0.440 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -10.224 -6.006 2.155 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -9.874 -8.231 3.310 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.540 -7.491 -0.667 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -8.344 -10.147 3.469 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.009 -9.407 -0.511 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.912 -10.742 1.556 1.00 0.00 H new ATOM 613 N LYS A 42 -12.771 -7.173 3.065 1.00 0.00 N ATOM 614 CA LYS A 42 -13.336 -7.883 4.206 1.00 0.00 C ATOM 615 C LYS A 42 -14.585 -8.659 3.800 1.00 0.00 C ATOM 616 O LYS A 42 -14.858 -9.735 4.331 1.00 0.00 O ATOM 617 CB LYS A 42 -13.677 -6.899 5.328 1.00 0.00 C ATOM 618 CG LYS A 42 -13.923 -7.568 6.669 1.00 0.00 C ATOM 619 CD LYS A 42 -14.680 -6.653 7.618 1.00 0.00 C ATOM 620 CE LYS A 42 -13.732 -5.771 8.416 1.00 0.00 C ATOM 621 NZ LYS A 42 -12.966 -6.552 9.427 1.00 0.00 N ATOM 0 H LYS A 42 -12.816 -6.157 3.137 1.00 0.00 H new ATOM 0 HA LYS A 42 -12.590 -8.591 4.566 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -12.862 -6.183 5.433 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -14.564 -6.332 5.046 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -14.489 -8.487 6.520 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -12.970 -7.850 7.116 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -15.369 -6.028 7.050 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -15.282 -7.253 8.301 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -13.038 -5.277 7.737 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -14.300 -4.987 8.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.586 -5.907 10.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -13.595 -7.246 9.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.181 -7.049 8.960 1.00 0.00 H new ATOM 635 N SER A 43 -15.338 -8.107 2.855 1.00 0.00 N ATOM 636 CA SER A 43 -16.559 -8.747 2.379 1.00 0.00 C ATOM 637 C SER A 43 -16.275 -9.622 1.162 1.00 0.00 C ATOM 638 O SER A 43 -17.167 -9.894 0.359 1.00 0.00 O ATOM 639 CB SER A 43 -17.610 -7.691 2.028 1.00 0.00 C ATOM 640 OG SER A 43 -18.265 -7.218 3.192 1.00 0.00 O ATOM 0 H SER A 43 -15.124 -7.218 2.403 1.00 0.00 H new ATOM 0 HA SER A 43 -16.943 -9.380 3.178 1.00 0.00 H new ATOM 0 HB2 SER A 43 -17.134 -6.858 1.510 1.00 0.00 H new ATOM 0 HB3 SER A 43 -18.343 -8.116 1.342 1.00 0.00 H new ATOM 0 HG SER A 43 -18.930 -6.543 2.942 1.00 0.00 H new ATOM 646 N GLN A 44 -15.027 -10.060 1.035 1.00 0.00 N ATOM 647 CA GLN A 44 -14.624 -10.904 -0.084 1.00 0.00 C ATOM 648 C GLN A 44 -15.039 -10.281 -1.413 1.00 0.00 C ATOM 649 O GLN A 44 -15.349 -10.989 -2.371 1.00 0.00 O ATOM 650 CB GLN A 44 -15.240 -12.298 0.054 1.00 0.00 C ATOM 651 CG GLN A 44 -14.835 -13.019 1.329 1.00 0.00 C ATOM 652 CD GLN A 44 -14.807 -14.525 1.164 1.00 0.00 C ATOM 653 OE1 GLN A 44 -14.579 -15.037 0.068 1.00 0.00 O ATOM 654 NE2 GLN A 44 -15.038 -15.245 2.256 1.00 0.00 N ATOM 0 H GLN A 44 -14.278 -9.845 1.693 1.00 0.00 H new ATOM 0 HA GLN A 44 -13.538 -10.991 -0.068 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -16.326 -12.211 0.025 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -14.946 -12.902 -0.804 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -13.849 -12.673 1.640 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -15.531 -12.758 2.126 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -15.223 -14.779 3.144 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -15.031 -16.264 2.206 1.00 0.00 H new ATOM 663 N SER A 45 -15.043 -8.953 -1.462 1.00 0.00 N ATOM 664 CA SER A 45 -15.424 -8.234 -2.673 1.00 0.00 C ATOM 665 C SER A 45 -14.235 -8.095 -3.619 1.00 0.00 C ATOM 666 O SER A 45 -14.320 -8.449 -4.795 1.00 0.00 O ATOM 667 CB SER A 45 -15.972 -6.851 -2.318 1.00 0.00 C ATOM 668 OG SER A 45 -17.122 -6.953 -1.496 1.00 0.00 O ATOM 0 H SER A 45 -14.787 -8.353 -0.678 1.00 0.00 H new ATOM 0 HA SER A 45 -16.202 -8.807 -3.177 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.204 -6.273 -1.804 1.00 0.00 H new ATOM 0 HB3 SER A 45 -16.221 -6.310 -3.231 1.00 0.00 H new ATOM 0 HG SER A 45 -17.452 -6.055 -1.282 1.00 0.00 H new ATOM 674 N ILE A 46 -13.128 -7.579 -3.096 1.00 0.00 N ATOM 675 CA ILE A 46 -11.922 -7.394 -3.893 1.00 0.00 C ATOM 676 C ILE A 46 -10.859 -8.425 -3.529 1.00 0.00 C ATOM 677 O ILE A 46 -11.017 -9.183 -2.572 1.00 0.00 O ATOM 678 CB ILE A 46 -11.335 -5.982 -3.707 1.00 0.00 C ATOM 679 CG1 ILE A 46 -10.965 -5.748 -2.241 1.00 0.00 C ATOM 680 CG2 ILE A 46 -12.326 -4.930 -4.183 1.00 0.00 C ATOM 681 CD1 ILE A 46 -10.137 -4.502 -2.017 1.00 0.00 C ATOM 0 H ILE A 46 -13.041 -7.282 -2.124 1.00 0.00 H new ATOM 0 HA ILE A 46 -12.210 -7.525 -4.936 1.00 0.00 H new ATOM 0 HB ILE A 46 -10.429 -5.899 -4.308 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -11.879 -5.678 -1.651 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -10.413 -6.612 -1.872 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -11.897 -3.937 -4.045 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.545 -5.087 -5.239 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -13.247 -5.010 -3.606 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -9.912 -4.400 -0.955 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -9.206 -4.578 -2.579 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -10.695 -3.629 -2.355 1.00 0.00 H new ATOM 693 N ASP A 47 -9.776 -8.447 -4.298 1.00 0.00 N ATOM 694 CA ASP A 47 -8.685 -9.384 -4.056 1.00 0.00 C ATOM 695 C ASP A 47 -7.402 -8.642 -3.695 1.00 0.00 C ATOM 696 O ASP A 47 -7.372 -7.411 -3.661 1.00 0.00 O ATOM 697 CB ASP A 47 -8.453 -10.260 -5.288 1.00 0.00 C ATOM 698 CG ASP A 47 -9.680 -11.070 -5.661 1.00 0.00 C ATOM 699 OD1 ASP A 47 -10.101 -11.918 -4.847 1.00 0.00 O ATOM 700 OD2 ASP A 47 -10.218 -10.856 -6.768 1.00 0.00 O ATOM 0 H ASP A 47 -9.630 -7.827 -5.094 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.965 -10.020 -3.216 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.167 -9.630 -6.130 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.619 -10.936 -5.098 1.00 0.00 H new ATOM 705 N THR A 48 -6.342 -9.398 -3.426 1.00 0.00 N ATOM 706 CA THR A 48 -5.057 -8.813 -3.066 1.00 0.00 C ATOM 707 C THR A 48 -4.703 -7.652 -3.989 1.00 0.00 C ATOM 708 O THR A 48 -4.493 -6.521 -3.551 1.00 0.00 O ATOM 709 CB THR A 48 -3.928 -9.859 -3.121 1.00 0.00 C ATOM 710 OG1 THR A 48 -3.782 -10.489 -1.843 1.00 0.00 O ATOM 711 CG2 THR A 48 -2.612 -9.215 -3.528 1.00 0.00 C ATOM 0 H THR A 48 -6.349 -10.418 -3.451 1.00 0.00 H new ATOM 0 HA THR A 48 -5.153 -8.446 -2.044 1.00 0.00 H new ATOM 0 HB THR A 48 -4.193 -10.608 -3.867 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.063 -11.154 -1.886 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.830 -9.974 -3.560 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.718 -8.762 -4.514 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.343 -8.447 -2.803 1.00 0.00 H new ATOM 719 N PRO A 49 -4.636 -7.936 -5.299 1.00 0.00 N ATOM 720 CA PRO A 49 -4.309 -6.927 -6.311 1.00 0.00 C ATOM 721 C PRO A 49 -5.424 -5.903 -6.490 1.00 0.00 C ATOM 722 O PRO A 49 -5.284 -4.944 -7.248 1.00 0.00 O ATOM 723 CB PRO A 49 -4.130 -7.752 -7.588 1.00 0.00 C ATOM 724 CG PRO A 49 -4.948 -8.977 -7.366 1.00 0.00 C ATOM 725 CD PRO A 49 -4.874 -9.263 -5.891 1.00 0.00 C ATOM 0 HA PRO A 49 -3.430 -6.344 -6.037 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -4.471 -7.202 -8.465 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -3.082 -8.001 -7.755 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.979 -8.820 -7.682 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -4.561 -9.815 -7.946 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.797 -9.709 -5.521 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.068 -9.958 -5.656 1.00 0.00 H new ATOM 733 N GLY A 50 -6.534 -6.113 -5.788 1.00 0.00 N ATOM 734 CA GLY A 50 -7.657 -5.199 -5.884 1.00 0.00 C ATOM 735 C GLY A 50 -7.578 -4.075 -4.870 1.00 0.00 C ATOM 736 O GLY A 50 -8.087 -2.980 -5.106 1.00 0.00 O ATOM 0 H GLY A 50 -6.675 -6.900 -5.155 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.693 -4.776 -6.888 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -8.585 -5.752 -5.738 1.00 0.00 H new ATOM 740 N VAL A 51 -6.938 -4.346 -3.736 1.00 0.00 N ATOM 741 CA VAL A 51 -6.794 -3.349 -2.682 1.00 0.00 C ATOM 742 C VAL A 51 -5.600 -2.439 -2.946 1.00 0.00 C ATOM 743 O VAL A 51 -5.568 -1.294 -2.495 1.00 0.00 O ATOM 744 CB VAL A 51 -6.626 -4.012 -1.302 1.00 0.00 C ATOM 745 CG1 VAL A 51 -5.343 -4.827 -1.254 1.00 0.00 C ATOM 746 CG2 VAL A 51 -6.642 -2.961 -0.202 1.00 0.00 C ATOM 0 H VAL A 51 -6.511 -5.248 -3.524 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.707 -2.754 -2.682 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.464 -4.689 -1.138 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -5.241 -5.288 -0.271 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.377 -5.604 -2.018 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.490 -4.174 -1.438 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -6.522 -3.446 0.767 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -5.824 -2.258 -0.359 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -7.591 -2.425 -0.224 1.00 0.00 H new ATOM 756 N ILE A 52 -4.620 -2.956 -3.680 1.00 0.00 N ATOM 757 CA ILE A 52 -3.424 -2.189 -4.005 1.00 0.00 C ATOM 758 C ILE A 52 -3.762 -0.989 -4.883 1.00 0.00 C ATOM 759 O ILE A 52 -3.263 0.114 -4.663 1.00 0.00 O ATOM 760 CB ILE A 52 -2.376 -3.058 -4.724 1.00 0.00 C ATOM 761 CG1 ILE A 52 -1.864 -4.157 -3.790 1.00 0.00 C ATOM 762 CG2 ILE A 52 -1.223 -2.198 -5.219 1.00 0.00 C ATOM 763 CD1 ILE A 52 -1.064 -5.228 -4.497 1.00 0.00 C ATOM 0 H ILE A 52 -4.631 -3.902 -4.061 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.007 -1.839 -3.060 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.848 -3.530 -5.586 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.245 -3.705 -3.015 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.713 -4.621 -3.289 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -0.491 -2.827 -5.725 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.600 -1.449 -5.915 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -0.750 -1.701 -4.372 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.734 -5.973 -3.773 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.686 -5.707 -5.253 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.195 -4.777 -4.975 1.00 0.00 H new ATOM 775 N ARG A 53 -4.615 -1.212 -5.878 1.00 0.00 N ATOM 776 CA ARG A 53 -5.021 -0.150 -6.789 1.00 0.00 C ATOM 777 C ARG A 53 -5.770 0.950 -6.043 1.00 0.00 C ATOM 778 O ARG A 53 -5.367 2.113 -6.063 1.00 0.00 O ATOM 779 CB ARG A 53 -5.902 -0.714 -7.905 1.00 0.00 C ATOM 780 CG ARG A 53 -6.231 0.296 -8.992 1.00 0.00 C ATOM 781 CD ARG A 53 -5.198 0.270 -10.108 1.00 0.00 C ATOM 782 NE ARG A 53 -3.983 0.995 -9.747 1.00 0.00 N ATOM 783 CZ ARG A 53 -2.824 0.847 -10.378 1.00 0.00 C ATOM 784 NH1 ARG A 53 -2.723 0.005 -11.398 1.00 0.00 N ATOM 785 NH2 ARG A 53 -1.762 1.542 -9.991 1.00 0.00 N ATOM 0 H ARG A 53 -5.038 -2.119 -6.073 1.00 0.00 H new ATOM 0 HA ARG A 53 -4.121 0.280 -7.228 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -5.399 -1.569 -8.356 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -6.831 -1.083 -7.471 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -7.218 0.082 -9.403 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.276 1.296 -8.560 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -4.946 -0.764 -10.345 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -5.627 0.708 -11.009 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.027 1.651 -8.967 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -3.537 -0.531 -11.700 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.831 -0.107 -11.881 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -1.835 2.191 -9.208 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -0.873 1.427 -10.477 1.00 0.00 H new ATOM 799 N ARG A 54 -6.862 0.574 -5.385 1.00 0.00 N ATOM 800 CA ARG A 54 -7.668 1.528 -4.633 1.00 0.00 C ATOM 801 C ARG A 54 -6.812 2.286 -3.623 1.00 0.00 C ATOM 802 O ARG A 54 -7.016 3.478 -3.391 1.00 0.00 O ATOM 803 CB ARG A 54 -8.809 0.808 -3.913 1.00 0.00 C ATOM 804 CG ARG A 54 -10.015 0.541 -4.798 1.00 0.00 C ATOM 805 CD ARG A 54 -11.009 1.691 -4.748 1.00 0.00 C ATOM 806 NE ARG A 54 -12.376 1.245 -5.005 1.00 0.00 N ATOM 807 CZ ARG A 54 -12.824 0.902 -6.207 1.00 0.00 C ATOM 808 NH1 ARG A 54 -12.017 0.954 -7.259 1.00 0.00 N ATOM 809 NH2 ARG A 54 -14.081 0.506 -6.361 1.00 0.00 N ATOM 0 H ARG A 54 -7.209 -0.385 -5.358 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.088 2.246 -5.338 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.439 -0.140 -3.521 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.122 1.406 -3.057 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.686 0.387 -5.826 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.505 -0.379 -4.479 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.962 2.169 -3.769 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.729 2.444 -5.484 1.00 0.00 H new ATOM 0 HE ARG A 54 -13.022 1.194 -4.217 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -11.050 1.258 -7.145 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -12.364 0.690 -8.181 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.705 0.465 -5.555 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -14.423 0.243 -7.285 1.00 0.00 H new ATOM 823 N VAL A 55 -5.853 1.586 -3.024 1.00 0.00 N ATOM 824 CA VAL A 55 -4.966 2.193 -2.039 1.00 0.00 C ATOM 825 C VAL A 55 -3.942 3.102 -2.708 1.00 0.00 C ATOM 826 O VAL A 55 -3.547 4.126 -2.150 1.00 0.00 O ATOM 827 CB VAL A 55 -4.226 1.122 -1.216 1.00 0.00 C ATOM 828 CG1 VAL A 55 -3.159 1.763 -0.341 1.00 0.00 C ATOM 829 CG2 VAL A 55 -5.209 0.323 -0.374 1.00 0.00 C ATOM 0 H VAL A 55 -5.671 0.599 -3.204 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.592 2.786 -1.372 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.733 0.436 -1.905 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.647 0.991 0.233 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.438 2.286 -0.970 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.626 2.473 0.342 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.668 -0.429 0.201 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.733 0.993 0.307 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.931 -0.169 -1.026 1.00 0.00 H new ATOM 839 N SER A 56 -3.515 2.721 -3.908 1.00 0.00 N ATOM 840 CA SER A 56 -2.533 3.501 -4.652 1.00 0.00 C ATOM 841 C SER A 56 -3.143 4.806 -5.155 1.00 0.00 C ATOM 842 O SER A 56 -2.566 5.879 -4.985 1.00 0.00 O ATOM 843 CB SER A 56 -1.994 2.689 -5.832 1.00 0.00 C ATOM 844 OG SER A 56 -1.171 3.486 -6.666 1.00 0.00 O ATOM 0 H SER A 56 -3.833 1.878 -4.385 1.00 0.00 H new ATOM 0 HA SER A 56 -1.710 3.741 -3.978 1.00 0.00 H new ATOM 0 HB2 SER A 56 -1.424 1.837 -5.461 1.00 0.00 H new ATOM 0 HB3 SER A 56 -2.825 2.289 -6.412 1.00 0.00 H new ATOM 0 HG SER A 56 -0.838 2.944 -7.411 1.00 0.00 H new ATOM 850 N GLN A 57 -4.315 4.704 -5.774 1.00 0.00 N ATOM 851 CA GLN A 57 -5.004 5.875 -6.303 1.00 0.00 C ATOM 852 C GLN A 57 -5.260 6.899 -5.201 1.00 0.00 C ATOM 853 O GLN A 57 -5.124 8.104 -5.415 1.00 0.00 O ATOM 854 CB GLN A 57 -6.327 5.465 -6.952 1.00 0.00 C ATOM 855 CG GLN A 57 -7.401 5.074 -5.950 1.00 0.00 C ATOM 856 CD GLN A 57 -8.764 4.903 -6.592 1.00 0.00 C ATOM 857 OE1 GLN A 57 -9.024 3.907 -7.268 1.00 0.00 O ATOM 858 NE2 GLN A 57 -9.643 5.875 -6.383 1.00 0.00 N ATOM 0 H GLN A 57 -4.807 3.823 -5.921 1.00 0.00 H new ATOM 0 HA GLN A 57 -4.364 6.332 -7.058 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -6.694 6.291 -7.562 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -6.147 4.627 -7.625 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -7.115 4.143 -5.461 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -7.463 5.836 -5.173 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -9.385 6.683 -5.816 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -10.577 5.814 -6.789 1.00 0.00 H new ATOM 867 N LEU A 58 -5.632 6.411 -4.023 1.00 0.00 N ATOM 868 CA LEU A 58 -5.908 7.284 -2.886 1.00 0.00 C ATOM 869 C LEU A 58 -4.708 8.174 -2.580 1.00 0.00 C ATOM 870 O LEU A 58 -4.801 9.401 -2.635 1.00 0.00 O ATOM 871 CB LEU A 58 -6.268 6.452 -1.655 1.00 0.00 C ATOM 872 CG LEU A 58 -6.586 7.238 -0.383 1.00 0.00 C ATOM 873 CD1 LEU A 58 -7.946 7.909 -0.497 1.00 0.00 C ATOM 874 CD2 LEU A 58 -6.540 6.326 0.834 1.00 0.00 C ATOM 0 H LEU A 58 -5.750 5.416 -3.830 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.753 7.922 -3.145 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -7.130 5.832 -1.900 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -5.439 5.776 -1.443 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.830 8.013 -0.259 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.156 8.464 0.417 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.944 8.594 -1.345 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.715 7.151 -0.645 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.769 6.903 1.730 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.274 5.528 0.719 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.544 5.892 0.926 1.00 0.00 H new ATOM 886 N PHE A 59 -3.580 7.549 -2.258 1.00 0.00 N ATOM 887 CA PHE A 59 -2.361 8.284 -1.944 1.00 0.00 C ATOM 888 C PHE A 59 -1.545 8.548 -3.206 1.00 0.00 C ATOM 889 O PHE A 59 -0.315 8.488 -3.187 1.00 0.00 O ATOM 890 CB PHE A 59 -1.518 7.506 -0.931 1.00 0.00 C ATOM 891 CG PHE A 59 -2.276 7.114 0.305 1.00 0.00 C ATOM 892 CD1 PHE A 59 -3.028 8.049 0.998 1.00 0.00 C ATOM 893 CD2 PHE A 59 -2.237 5.811 0.774 1.00 0.00 C ATOM 894 CE1 PHE A 59 -3.725 7.692 2.136 1.00 0.00 C ATOM 895 CE2 PHE A 59 -2.933 5.447 1.911 1.00 0.00 C ATOM 896 CZ PHE A 59 -3.679 6.389 2.592 1.00 0.00 C ATOM 0 H PHE A 59 -3.485 6.535 -2.208 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.646 9.242 -1.510 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -1.128 6.607 -1.409 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.659 8.112 -0.644 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -3.070 9.069 0.644 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.656 5.071 0.245 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.305 8.431 2.669 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.894 4.428 2.266 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.226 6.107 3.480 1.00 0.00 H new ATOM 906 N HIS A 60 -2.238 8.841 -4.301 1.00 0.00 N ATOM 907 CA HIS A 60 -1.579 9.115 -5.573 1.00 0.00 C ATOM 908 C HIS A 60 -0.510 10.192 -5.410 1.00 0.00 C ATOM 909 O HIS A 60 0.580 10.087 -5.972 1.00 0.00 O ATOM 910 CB HIS A 60 -2.604 9.552 -6.620 1.00 0.00 C ATOM 911 CG HIS A 60 -3.225 10.884 -6.330 1.00 0.00 C ATOM 912 ND1 HIS A 60 -3.230 11.925 -7.235 1.00 0.00 N ATOM 913 CD2 HIS A 60 -3.865 11.342 -5.229 1.00 0.00 C ATOM 914 CE1 HIS A 60 -3.845 12.966 -6.702 1.00 0.00 C ATOM 915 NE2 HIS A 60 -4.241 12.638 -5.485 1.00 0.00 N ATOM 0 H HIS A 60 -3.256 8.895 -4.333 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.097 8.197 -5.909 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.120 9.590 -7.596 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.390 8.800 -6.683 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -4.046 10.791 -4.318 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -3.998 13.922 -7.180 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -4.744 13.248 -4.840 1.00 0.00 H new ATOM 924 N GLU A 61 -0.831 11.226 -4.639 1.00 0.00 N ATOM 925 CA GLU A 61 0.102 12.322 -4.404 1.00 0.00 C ATOM 926 C GLU A 61 1.279 11.861 -3.549 1.00 0.00 C ATOM 927 O GLU A 61 2.336 12.492 -3.536 1.00 0.00 O ATOM 928 CB GLU A 61 -0.611 13.491 -3.721 1.00 0.00 C ATOM 929 CG GLU A 61 -1.515 14.280 -4.654 1.00 0.00 C ATOM 930 CD GLU A 61 -0.741 15.214 -5.564 1.00 0.00 C ATOM 931 OE1 GLU A 61 0.371 15.631 -5.178 1.00 0.00 O ATOM 932 OE2 GLU A 61 -1.247 15.527 -6.662 1.00 0.00 O ATOM 0 H GLU A 61 -1.729 11.328 -4.167 1.00 0.00 H new ATOM 0 HA GLU A 61 0.484 12.653 -5.370 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.205 13.109 -2.891 1.00 0.00 H new ATOM 0 HB3 GLU A 61 0.135 14.163 -3.297 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -2.098 13.587 -5.261 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -2.224 14.860 -4.063 1.00 0.00 H new ATOM 939 N HIS A 62 1.087 10.755 -2.836 1.00 0.00 N ATOM 940 CA HIS A 62 2.133 10.209 -1.977 1.00 0.00 C ATOM 941 C HIS A 62 2.571 8.831 -2.465 1.00 0.00 C ATOM 942 O HIS A 62 2.081 7.799 -2.005 1.00 0.00 O ATOM 943 CB HIS A 62 1.640 10.119 -0.533 1.00 0.00 C ATOM 944 CG HIS A 62 1.063 11.401 -0.016 1.00 0.00 C ATOM 945 ND1 HIS A 62 1.590 12.085 1.059 1.00 0.00 N ATOM 946 CD2 HIS A 62 -0.002 12.124 -0.434 1.00 0.00 C ATOM 947 CE1 HIS A 62 0.873 13.172 1.281 1.00 0.00 C ATOM 948 NE2 HIS A 62 -0.099 13.220 0.388 1.00 0.00 N ATOM 0 H HIS A 62 0.219 10.220 -2.836 1.00 0.00 H new ATOM 0 HA HIS A 62 2.991 10.880 -2.019 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.885 9.336 -0.464 1.00 0.00 H new ATOM 0 HB3 HIS A 62 2.469 9.819 0.107 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -0.654 11.884 -1.260 1.00 0.00 H new ATOM 0 HE1 HIS A 62 1.051 13.898 2.060 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -0.806 13.952 0.320 1.00 0.00 H new ATOM 957 N PRO A 63 3.514 8.812 -3.418 1.00 0.00 N ATOM 958 CA PRO A 63 4.038 7.567 -3.988 1.00 0.00 C ATOM 959 C PRO A 63 4.889 6.787 -2.993 1.00 0.00 C ATOM 960 O PRO A 63 4.965 5.559 -3.054 1.00 0.00 O ATOM 961 CB PRO A 63 4.894 8.048 -5.162 1.00 0.00 C ATOM 962 CG PRO A 63 5.292 9.437 -4.798 1.00 0.00 C ATOM 963 CD PRO A 63 4.142 10.004 -4.012 1.00 0.00 C ATOM 0 HA PRO A 63 3.240 6.883 -4.276 1.00 0.00 H new ATOM 0 HB2 PRO A 63 5.767 7.410 -5.303 1.00 0.00 H new ATOM 0 HB3 PRO A 63 4.332 8.029 -6.096 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.208 9.438 -4.206 1.00 0.00 H new ATOM 0 HG3 PRO A 63 5.487 10.033 -5.689 1.00 0.00 H new ATOM 0 HD2 PRO A 63 4.483 10.702 -3.247 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.447 10.548 -4.652 1.00 0.00 H new ATOM 971 N ASP A 64 5.528 7.506 -2.076 1.00 0.00 N ATOM 972 CA ASP A 64 6.373 6.880 -1.066 1.00 0.00 C ATOM 973 C ASP A 64 5.579 5.871 -0.242 1.00 0.00 C ATOM 974 O ASP A 64 6.075 4.791 0.082 1.00 0.00 O ATOM 975 CB ASP A 64 6.979 7.943 -0.148 1.00 0.00 C ATOM 976 CG ASP A 64 8.023 7.370 0.790 1.00 0.00 C ATOM 977 OD1 ASP A 64 7.870 6.203 1.208 1.00 0.00 O ATOM 978 OD2 ASP A 64 8.994 8.089 1.106 1.00 0.00 O ATOM 0 H ASP A 64 5.477 8.523 -2.012 1.00 0.00 H new ATOM 0 HA ASP A 64 7.177 6.351 -1.577 1.00 0.00 H new ATOM 0 HB2 ASP A 64 7.431 8.728 -0.754 1.00 0.00 H new ATOM 0 HB3 ASP A 64 6.186 8.409 0.437 1.00 0.00 H new ATOM 983 N LEU A 65 4.345 6.230 0.094 1.00 0.00 N ATOM 984 CA LEU A 65 3.482 5.356 0.881 1.00 0.00 C ATOM 985 C LEU A 65 2.991 4.178 0.045 1.00 0.00 C ATOM 986 O LEU A 65 2.949 3.043 0.519 1.00 0.00 O ATOM 987 CB LEU A 65 2.288 6.142 1.425 1.00 0.00 C ATOM 988 CG LEU A 65 2.505 6.854 2.761 1.00 0.00 C ATOM 989 CD1 LEU A 65 1.548 8.027 2.903 1.00 0.00 C ATOM 990 CD2 LEU A 65 2.334 5.881 3.918 1.00 0.00 C ATOM 0 H LEU A 65 3.920 7.120 -0.166 1.00 0.00 H new ATOM 0 HA LEU A 65 4.065 4.967 1.716 1.00 0.00 H new ATOM 0 HB2 LEU A 65 2.000 6.886 0.682 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.447 5.457 1.534 1.00 0.00 H new ATOM 0 HG LEU A 65 3.525 7.239 2.784 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.717 8.521 3.860 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.719 8.736 2.093 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.521 7.666 2.858 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.492 6.405 4.861 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.326 5.466 3.898 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.061 5.074 3.825 1.00 0.00 H new ATOM 1002 N ILE A 66 2.624 4.456 -1.201 1.00 0.00 N ATOM 1003 CA ILE A 66 2.140 3.419 -2.104 1.00 0.00 C ATOM 1004 C ILE A 66 3.171 2.308 -2.268 1.00 0.00 C ATOM 1005 O ILE A 66 2.863 1.129 -2.091 1.00 0.00 O ATOM 1006 CB ILE A 66 1.798 3.995 -3.491 1.00 0.00 C ATOM 1007 CG1 ILE A 66 0.777 5.127 -3.359 1.00 0.00 C ATOM 1008 CG2 ILE A 66 1.266 2.899 -4.403 1.00 0.00 C ATOM 1009 CD1 ILE A 66 0.630 5.957 -4.616 1.00 0.00 C ATOM 0 H ILE A 66 2.653 5.391 -1.609 1.00 0.00 H new ATOM 0 HA ILE A 66 1.235 3.008 -1.657 1.00 0.00 H new ATOM 0 HB ILE A 66 2.707 4.400 -3.934 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.192 4.703 -3.098 1.00 0.00 H new ATOM 0 HG13 ILE A 66 1.072 5.778 -2.536 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.029 3.321 -5.379 1.00 0.00 H new ATOM 0 HG22 ILE A 66 2.022 2.122 -4.518 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.366 2.467 -3.966 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.110 6.740 -4.450 1.00 0.00 H new ATOM 0 HD12 ILE A 66 1.589 6.410 -4.867 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.305 5.319 -5.437 1.00 0.00 H new ATOM 1021 N VAL A 67 4.398 2.692 -2.606 1.00 0.00 N ATOM 1022 CA VAL A 67 5.477 1.728 -2.791 1.00 0.00 C ATOM 1023 C VAL A 67 5.824 1.034 -1.479 1.00 0.00 C ATOM 1024 O VAL A 67 6.089 -0.167 -1.452 1.00 0.00 O ATOM 1025 CB VAL A 67 6.742 2.403 -3.352 1.00 0.00 C ATOM 1026 CG1 VAL A 67 7.878 1.398 -3.466 1.00 0.00 C ATOM 1027 CG2 VAL A 67 6.450 3.045 -4.700 1.00 0.00 C ATOM 0 H VAL A 67 4.670 3.663 -2.757 1.00 0.00 H new ATOM 0 HA VAL A 67 5.121 0.988 -3.507 1.00 0.00 H new ATOM 0 HB VAL A 67 7.051 3.187 -2.661 1.00 0.00 H new ATOM 0 HG11 VAL A 67 8.763 1.893 -3.864 1.00 0.00 H new ATOM 0 HG12 VAL A 67 8.103 0.990 -2.481 1.00 0.00 H new ATOM 0 HG13 VAL A 67 7.583 0.590 -4.135 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.355 3.517 -5.082 1.00 0.00 H new ATOM 0 HG22 VAL A 67 6.116 2.281 -5.402 1.00 0.00 H new ATOM 0 HG23 VAL A 67 5.670 3.797 -4.583 1.00 0.00 H new ATOM 1037 N GLY A 68 5.820 1.798 -0.391 1.00 0.00 N ATOM 1038 CA GLY A 68 6.136 1.239 0.910 1.00 0.00 C ATOM 1039 C GLY A 68 5.216 0.094 1.288 1.00 0.00 C ATOM 1040 O GLY A 68 5.658 -0.905 1.855 1.00 0.00 O ATOM 0 H GLY A 68 5.603 2.795 -0.388 1.00 0.00 H new ATOM 0 HA2 GLY A 68 7.168 0.887 0.910 1.00 0.00 H new ATOM 0 HA3 GLY A 68 6.066 2.022 1.665 1.00 0.00 H new ATOM 1044 N PHE A 69 3.933 0.240 0.974 1.00 0.00 N ATOM 1045 CA PHE A 69 2.948 -0.789 1.287 1.00 0.00 C ATOM 1046 C PHE A 69 3.358 -2.133 0.691 1.00 0.00 C ATOM 1047 O PHE A 69 3.201 -3.177 1.322 1.00 0.00 O ATOM 1048 CB PHE A 69 1.571 -0.384 0.759 1.00 0.00 C ATOM 1049 CG PHE A 69 0.520 -1.439 0.952 1.00 0.00 C ATOM 1050 CD1 PHE A 69 -0.064 -1.636 2.193 1.00 0.00 C ATOM 1051 CD2 PHE A 69 0.116 -2.236 -0.108 1.00 0.00 C ATOM 1052 CE1 PHE A 69 -1.031 -2.606 2.375 1.00 0.00 C ATOM 1053 CE2 PHE A 69 -0.851 -3.208 0.068 1.00 0.00 C ATOM 1054 CZ PHE A 69 -1.424 -3.394 1.310 1.00 0.00 C ATOM 0 H PHE A 69 3.551 1.060 0.503 1.00 0.00 H new ATOM 0 HA PHE A 69 2.898 -0.891 2.371 1.00 0.00 H new ATOM 0 HB2 PHE A 69 1.253 0.530 1.261 1.00 0.00 H new ATOM 0 HB3 PHE A 69 1.652 -0.153 -0.303 1.00 0.00 H new ATOM 0 HD1 PHE A 69 0.241 -1.023 3.029 1.00 0.00 H new ATOM 0 HD2 PHE A 69 0.562 -2.096 -1.082 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -1.479 -2.748 3.348 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -1.158 -3.822 -0.766 1.00 0.00 H new ATOM 0 HZ PHE A 69 -2.178 -4.154 1.449 1.00 0.00 H new ATOM 1064 N ASN A 70 3.885 -2.097 -0.529 1.00 0.00 N ATOM 1065 CA ASN A 70 4.316 -3.311 -1.211 1.00 0.00 C ATOM 1066 C ASN A 70 5.470 -3.974 -0.464 1.00 0.00 C ATOM 1067 O ASN A 70 5.335 -5.087 0.045 1.00 0.00 O ATOM 1068 CB ASN A 70 4.740 -2.992 -2.646 1.00 0.00 C ATOM 1069 CG ASN A 70 3.569 -2.585 -3.518 1.00 0.00 C ATOM 1070 OD1 ASN A 70 2.901 -3.430 -4.114 1.00 0.00 O ATOM 1071 ND2 ASN A 70 3.314 -1.284 -3.596 1.00 0.00 N ATOM 0 H ASN A 70 4.024 -1.240 -1.065 1.00 0.00 H new ATOM 0 HA ASN A 70 3.475 -4.003 -1.233 1.00 0.00 H new ATOM 0 HB2 ASN A 70 5.477 -2.189 -2.634 1.00 0.00 H new ATOM 0 HB3 ASN A 70 5.227 -3.865 -3.081 1.00 0.00 H new ATOM 0 HD21 ASN A 70 2.538 -0.950 -4.167 1.00 0.00 H new ATOM 0 HD22 ASN A 70 3.894 -0.619 -3.085 1.00 0.00 H new ATOM 1078 N ALA A 71 6.603 -3.283 -0.402 1.00 0.00 N ATOM 1079 CA ALA A 71 7.779 -3.803 0.285 1.00 0.00 C ATOM 1080 C ALA A 71 7.453 -4.172 1.728 1.00 0.00 C ATOM 1081 O ALA A 71 7.700 -5.297 2.163 1.00 0.00 O ATOM 1082 CB ALA A 71 8.909 -2.785 0.241 1.00 0.00 C ATOM 0 H ALA A 71 6.732 -2.361 -0.819 1.00 0.00 H new ATOM 0 HA ALA A 71 8.100 -4.708 -0.230 1.00 0.00 H new ATOM 0 HB1 ALA A 71 9.781 -3.186 0.758 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.168 -2.573 -0.796 1.00 0.00 H new ATOM 0 HB3 ALA A 71 8.589 -1.865 0.730 1.00 0.00 H new ATOM 1088 N PHE A 72 6.897 -3.217 2.467 1.00 0.00 N ATOM 1089 CA PHE A 72 6.539 -3.441 3.863 1.00 0.00 C ATOM 1090 C PHE A 72 5.675 -4.690 4.009 1.00 0.00 C ATOM 1091 O PHE A 72 6.006 -5.603 4.767 1.00 0.00 O ATOM 1092 CB PHE A 72 5.797 -2.226 4.423 1.00 0.00 C ATOM 1093 CG PHE A 72 5.856 -2.125 5.920 1.00 0.00 C ATOM 1094 CD1 PHE A 72 7.068 -1.957 6.570 1.00 0.00 C ATOM 1095 CD2 PHE A 72 4.698 -2.198 6.679 1.00 0.00 C ATOM 1096 CE1 PHE A 72 7.125 -1.865 7.948 1.00 0.00 C ATOM 1097 CE2 PHE A 72 4.749 -2.106 8.057 1.00 0.00 C ATOM 1098 CZ PHE A 72 5.964 -1.939 8.692 1.00 0.00 C ATOM 0 H PHE A 72 6.685 -2.281 2.122 1.00 0.00 H new ATOM 0 HA PHE A 72 7.459 -3.588 4.429 1.00 0.00 H new ATOM 0 HB2 PHE A 72 6.220 -1.320 3.989 1.00 0.00 H new ATOM 0 HB3 PHE A 72 4.754 -2.272 4.111 1.00 0.00 H new ATOM 0 HD1 PHE A 72 7.979 -1.897 5.993 1.00 0.00 H new ATOM 0 HD2 PHE A 72 3.745 -2.328 6.188 1.00 0.00 H new ATOM 0 HE1 PHE A 72 8.076 -1.735 8.442 1.00 0.00 H new ATOM 0 HE2 PHE A 72 3.840 -2.165 8.637 1.00 0.00 H new ATOM 0 HZ PHE A 72 6.006 -1.866 9.769 1.00 0.00 H new ATOM 1108 N LEU A 73 4.566 -4.724 3.278 1.00 0.00 N ATOM 1109 CA LEU A 73 3.653 -5.860 3.325 1.00 0.00 C ATOM 1110 C LEU A 73 4.416 -7.163 3.540 1.00 0.00 C ATOM 1111 O LEU A 73 4.939 -7.767 2.603 1.00 0.00 O ATOM 1112 CB LEU A 73 2.839 -5.939 2.032 1.00 0.00 C ATOM 1113 CG LEU A 73 2.010 -7.209 1.838 1.00 0.00 C ATOM 1114 CD1 LEU A 73 0.729 -7.141 2.655 1.00 0.00 C ATOM 1115 CD2 LEU A 73 1.693 -7.419 0.364 1.00 0.00 C ATOM 0 H LEU A 73 4.278 -3.977 2.646 1.00 0.00 H new ATOM 0 HA LEU A 73 2.974 -5.715 4.166 1.00 0.00 H new ATOM 0 HB2 LEU A 73 2.167 -5.081 1.996 1.00 0.00 H new ATOM 0 HB3 LEU A 73 3.523 -5.843 1.189 1.00 0.00 H new ATOM 0 HG LEU A 73 2.596 -8.059 2.189 1.00 0.00 H new ATOM 0 HD11 LEU A 73 0.152 -8.054 2.504 1.00 0.00 H new ATOM 0 HD12 LEU A 73 0.976 -7.039 3.712 1.00 0.00 H new ATOM 0 HD13 LEU A 73 0.139 -6.282 2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 73 1.103 -8.327 0.245 1.00 0.00 H new ATOM 0 HD22 LEU A 73 1.127 -6.566 -0.012 1.00 0.00 H new ATOM 0 HD23 LEU A 73 2.622 -7.514 -0.198 1.00 0.00 H new