USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 473 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 Set 1.1: A 30 ASN :FLIP amide:sc= -2.11! F(o=-4.5,f=-2.5!) USER MOD Set 1.2: A 68 HIS :FLIP no HD1:sc= -0.343 X(o=-2.6,f=-2.5) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00721 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.227 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= -0.317 USER MOD Single : A 36 SER OG : rot 180:sc= 0.022 USER MOD Single : A 37 ASN : amide:sc= -0.0475 X(o=-0.047,f=-0.16) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0901) USER MOD Single : A 55 THR OG1 : rot -63:sc= 1.13 USER MOD Single : A 60 GLN : amide:sc= -1.84 K(o=-1.8,f=-3.8!) USER MOD Single : A 62 HIS : no HD1:sc= -7.45! C(o=-7.4!,f=-9.1!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -0.695 -8.619 -6.696 1.00 0.00 N ATOM 177 CA CYS A 12 -0.029 -8.953 -7.954 1.00 0.00 C ATOM 178 C CYS A 12 0.951 -10.102 -7.741 1.00 0.00 C ATOM 179 O CYS A 12 1.034 -10.676 -6.656 1.00 0.00 O ATOM 180 CB CYS A 12 0.752 -7.748 -8.482 1.00 0.00 C ATOM 181 SG CYS A 12 -0.347 -6.317 -8.641 1.00 0.00 S ATOM 0 HA CYS A 12 -0.795 -9.242 -8.674 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.574 -7.512 -7.806 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.194 -7.986 -9.449 1.00 0.00 H new ATOM 186 N PHE A 13 1.711 -10.414 -8.788 1.00 0.00 N ATOM 187 CA PHE A 13 2.707 -11.475 -8.702 1.00 0.00 C ATOM 188 C PHE A 13 4.015 -10.886 -8.196 1.00 0.00 C ATOM 189 O PHE A 13 4.635 -11.401 -7.265 1.00 0.00 O ATOM 190 CB PHE A 13 2.947 -12.108 -10.075 1.00 0.00 C ATOM 191 CG PHE A 13 3.217 -13.586 -9.915 1.00 0.00 C ATOM 192 CD1 PHE A 13 2.253 -14.413 -9.327 1.00 0.00 C ATOM 193 CD2 PHE A 13 4.431 -14.128 -10.354 1.00 0.00 C ATOM 194 CE1 PHE A 13 2.503 -15.783 -9.178 1.00 0.00 C ATOM 195 CE2 PHE A 13 4.681 -15.497 -10.205 1.00 0.00 C ATOM 196 CZ PHE A 13 3.717 -16.325 -9.617 1.00 0.00 C ATOM 0 H PHE A 13 1.657 -9.952 -9.696 1.00 0.00 H new ATOM 0 HA PHE A 13 2.342 -12.243 -8.020 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.077 -11.955 -10.714 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.792 -11.625 -10.566 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.317 -13.995 -8.988 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.175 -13.490 -10.808 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.759 -16.421 -8.724 1.00 0.00 H new ATOM 0 HE2 PHE A 13 5.618 -15.915 -10.544 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.910 -17.381 -9.502 1.00 0.00 H new ATOM 206 N SER A 14 4.415 -9.785 -8.823 1.00 0.00 N ATOM 207 CA SER A 14 5.640 -9.099 -8.442 1.00 0.00 C ATOM 208 C SER A 14 5.306 -7.710 -7.905 1.00 0.00 C ATOM 209 O SER A 14 4.546 -6.961 -8.520 1.00 0.00 O ATOM 210 CB SER A 14 6.576 -8.961 -9.641 1.00 0.00 C ATOM 211 OG SER A 14 5.805 -8.912 -10.836 1.00 0.00 O ATOM 0 H SER A 14 3.909 -9.351 -9.595 1.00 0.00 H new ATOM 0 HA SER A 14 6.138 -9.686 -7.670 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.177 -8.057 -9.545 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.268 -9.802 -9.675 1.00 0.00 H new ATOM 0 HG SER A 14 6.403 -8.822 -11.607 1.00 0.00 H new ATOM 217 N PHE A 15 5.866 -7.380 -6.746 1.00 0.00 N ATOM 218 CA PHE A 15 5.600 -6.081 -6.132 1.00 0.00 C ATOM 219 C PHE A 15 6.712 -5.087 -6.441 1.00 0.00 C ATOM 220 O PHE A 15 7.653 -5.388 -7.175 1.00 0.00 O ATOM 221 CB PHE A 15 5.470 -6.229 -4.609 1.00 0.00 C ATOM 222 CG PHE A 15 4.309 -7.144 -4.225 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.401 -7.637 -5.185 1.00 0.00 C ATOM 224 CD2 PHE A 15 4.149 -7.503 -2.882 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.354 -8.475 -4.799 1.00 0.00 C ATOM 226 CE2 PHE A 15 3.098 -8.345 -2.496 1.00 0.00 C ATOM 227 CZ PHE A 15 2.202 -8.832 -3.454 1.00 0.00 C ATOM 0 H PHE A 15 6.498 -7.982 -6.218 1.00 0.00 H new ATOM 0 HA PHE A 15 4.665 -5.705 -6.548 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.398 -6.630 -4.202 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.323 -5.247 -4.160 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.517 -7.365 -6.224 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.839 -7.129 -2.140 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.661 -8.848 -5.538 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.979 -8.618 -1.458 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.393 -9.483 -3.156 1.00 0.00 H new ATOM 237 N ALA A 16 6.585 -3.895 -5.867 1.00 0.00 N ATOM 238 CA ALA A 16 7.576 -2.843 -6.074 1.00 0.00 C ATOM 239 C ALA A 16 8.677 -2.930 -5.017 1.00 0.00 C ATOM 240 O ALA A 16 9.001 -1.947 -4.347 1.00 0.00 O ATOM 241 CB ALA A 16 6.907 -1.467 -5.998 1.00 0.00 C ATOM 0 H ALA A 16 5.810 -3.633 -5.258 1.00 0.00 H new ATOM 0 HA ALA A 16 8.018 -2.978 -7.061 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.655 -0.690 -6.154 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.140 -1.392 -6.769 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.449 -1.339 -5.017 1.00 0.00 H new ATOM 247 N GLU A 17 9.258 -4.118 -4.877 1.00 0.00 N ATOM 248 CA GLU A 17 10.324 -4.319 -3.899 1.00 0.00 C ATOM 249 C GLU A 17 11.693 -4.225 -4.574 1.00 0.00 C ATOM 250 O GLU A 17 12.615 -4.975 -4.254 1.00 0.00 O ATOM 251 CB GLU A 17 10.185 -5.690 -3.232 1.00 0.00 C ATOM 252 CG GLU A 17 9.051 -5.646 -2.207 1.00 0.00 C ATOM 253 CD GLU A 17 8.772 -7.056 -1.697 1.00 0.00 C ATOM 254 OE1 GLU A 17 8.690 -7.956 -2.517 1.00 0.00 O ATOM 255 OE2 GLU A 17 8.644 -7.216 -0.494 1.00 0.00 O ATOM 0 H GLU A 17 9.014 -4.946 -5.420 1.00 0.00 H new ATOM 0 HA GLU A 17 10.240 -3.539 -3.142 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.981 -6.453 -3.983 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.120 -5.965 -2.744 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.322 -4.994 -1.376 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.153 -5.227 -2.660 1.00 0.00 H new ATOM 262 N GLN A 18 11.811 -3.288 -5.511 1.00 0.00 N ATOM 263 CA GLN A 18 13.066 -3.093 -6.230 1.00 0.00 C ATOM 264 C GLN A 18 13.429 -1.612 -6.249 1.00 0.00 C ATOM 265 O GLN A 18 12.779 -0.794 -5.599 1.00 0.00 O ATOM 266 CB GLN A 18 12.939 -3.607 -7.669 1.00 0.00 C ATOM 267 CG GLN A 18 13.488 -5.033 -7.756 1.00 0.00 C ATOM 268 CD GLN A 18 13.868 -5.344 -9.199 1.00 0.00 C ATOM 269 OE1 GLN A 18 14.801 -4.754 -9.743 1.00 0.00 O ATOM 270 NE2 GLN A 18 13.194 -6.247 -9.858 1.00 0.00 N ATOM 0 H GLN A 18 11.059 -2.657 -5.788 1.00 0.00 H new ATOM 0 HA GLN A 18 13.850 -3.652 -5.720 1.00 0.00 H new ATOM 0 HB2 GLN A 18 11.895 -3.589 -7.981 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.486 -2.954 -8.349 1.00 0.00 H new ATOM 0 HG2 GLN A 18 14.358 -5.139 -7.109 1.00 0.00 H new ATOM 0 HG3 GLN A 18 12.740 -5.744 -7.404 1.00 0.00 H new ATOM 0 HE21 GLN A 18 12.421 -6.736 -9.407 1.00 0.00 H new ATOM 0 HE22 GLN A 18 13.441 -6.464 -10.824 1.00 0.00 H new ATOM 279 N GLU A 19 14.478 -1.272 -6.996 1.00 0.00 N ATOM 280 CA GLU A 19 14.917 0.117 -7.086 1.00 0.00 C ATOM 281 C GLU A 19 13.917 0.945 -7.896 1.00 0.00 C ATOM 282 O GLU A 19 14.218 1.422 -8.992 1.00 0.00 O ATOM 283 CB GLU A 19 16.299 0.200 -7.742 1.00 0.00 C ATOM 284 CG GLU A 19 17.381 0.132 -6.664 1.00 0.00 C ATOM 285 CD GLU A 19 18.586 0.958 -7.098 1.00 0.00 C ATOM 286 OE1 GLU A 19 19.134 0.663 -8.148 1.00 0.00 O ATOM 287 OE2 GLU A 19 18.942 1.875 -6.376 1.00 0.00 O ATOM 0 H GLU A 19 15.033 -1.931 -7.541 1.00 0.00 H new ATOM 0 HA GLU A 19 14.976 0.519 -6.075 1.00 0.00 H new ATOM 0 HB2 GLU A 19 16.426 -0.618 -8.452 1.00 0.00 H new ATOM 0 HB3 GLU A 19 16.390 1.128 -8.306 1.00 0.00 H new ATOM 0 HG2 GLU A 19 16.991 0.508 -5.718 1.00 0.00 H new ATOM 0 HG3 GLU A 19 17.678 -0.903 -6.497 1.00 0.00 H new ATOM 294 N ILE A 20 12.722 1.113 -7.337 1.00 0.00 N ATOM 295 CA ILE A 20 11.679 1.888 -8.003 1.00 0.00 C ATOM 296 C ILE A 20 11.613 3.306 -7.401 1.00 0.00 C ATOM 297 O ILE A 20 11.168 3.479 -6.266 1.00 0.00 O ATOM 298 CB ILE A 20 10.316 1.187 -7.850 1.00 0.00 C ATOM 299 CG1 ILE A 20 9.233 1.992 -8.582 1.00 0.00 C ATOM 300 CG2 ILE A 20 9.947 1.051 -6.366 1.00 0.00 C ATOM 301 CD1 ILE A 20 7.976 1.135 -8.739 1.00 0.00 C ATOM 0 H ILE A 20 12.453 0.727 -6.432 1.00 0.00 H new ATOM 0 HA ILE A 20 11.918 1.962 -9.064 1.00 0.00 H new ATOM 0 HB ILE A 20 10.384 0.191 -8.287 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.000 2.899 -8.024 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.597 2.305 -9.561 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.981 0.554 -6.275 1.00 0.00 H new ATOM 0 HG22 ILE A 20 10.708 0.462 -5.854 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.889 2.041 -5.913 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.208 1.708 -9.259 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.215 0.241 -9.315 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.608 0.845 -7.755 1.00 0.00 H new ATOM 313 N PRO A 21 12.064 4.340 -8.136 1.00 0.00 N ATOM 314 CA PRO A 21 12.047 5.720 -7.624 1.00 0.00 C ATOM 315 C PRO A 21 10.728 6.435 -7.906 1.00 0.00 C ATOM 316 O PRO A 21 9.890 5.947 -8.664 1.00 0.00 O ATOM 317 CB PRO A 21 13.181 6.363 -8.412 1.00 0.00 C ATOM 318 CG PRO A 21 13.359 5.549 -9.692 1.00 0.00 C ATOM 319 CD PRO A 21 12.619 4.220 -9.502 1.00 0.00 C ATOM 0 HA PRO A 21 12.158 5.769 -6.541 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.947 7.401 -8.646 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.101 6.368 -7.828 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.959 6.091 -10.549 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.416 5.374 -9.891 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.834 4.085 -10.246 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.292 3.367 -9.591 1.00 0.00 H new ATOM 327 N LEU A 22 10.562 7.605 -7.295 1.00 0.00 N ATOM 328 CA LEU A 22 9.347 8.392 -7.494 1.00 0.00 C ATOM 329 C LEU A 22 9.187 8.771 -8.966 1.00 0.00 C ATOM 330 O LEU A 22 8.080 9.024 -9.434 1.00 0.00 O ATOM 331 CB LEU A 22 9.388 9.667 -6.649 1.00 0.00 C ATOM 332 CG LEU A 22 8.998 9.496 -5.179 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.597 8.886 -5.089 1.00 0.00 C ATOM 334 CD2 LEU A 22 10.002 8.571 -4.487 1.00 0.00 C ATOM 0 H LEU A 22 11.245 8.026 -6.665 1.00 0.00 H new ATOM 0 HA LEU A 22 8.499 7.781 -7.185 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.396 10.079 -6.694 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.722 10.403 -7.100 1.00 0.00 H new ATOM 0 HG LEU A 22 9.003 10.469 -4.688 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.320 8.764 -4.042 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.881 9.545 -5.580 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.591 7.913 -5.581 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.723 8.450 -3.440 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.999 7.598 -4.978 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.000 9.006 -4.549 1.00 0.00 H new ATOM 346 N ARG A 23 10.298 8.800 -9.698 1.00 0.00 N ATOM 347 CA ARG A 23 10.245 9.137 -11.117 1.00 0.00 C ATOM 348 C ARG A 23 9.389 8.124 -11.886 1.00 0.00 C ATOM 349 O ARG A 23 8.935 8.399 -12.997 1.00 0.00 O ATOM 350 CB ARG A 23 11.652 9.153 -11.717 1.00 0.00 C ATOM 351 CG ARG A 23 11.699 10.145 -12.882 1.00 0.00 C ATOM 352 CD ARG A 23 13.049 10.036 -13.592 1.00 0.00 C ATOM 353 NE ARG A 23 14.121 10.576 -12.752 1.00 0.00 N ATOM 354 CZ ARG A 23 15.357 10.793 -13.224 1.00 0.00 C ATOM 355 NH1 ARG A 23 15.664 10.530 -14.472 1.00 0.00 N ATOM 356 NH2 ARG A 23 16.271 11.275 -12.427 1.00 0.00 N ATOM 0 H ARG A 23 11.231 8.598 -9.339 1.00 0.00 H new ATOM 0 HA ARG A 23 9.798 10.127 -11.205 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.380 9.434 -10.956 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.922 8.156 -12.064 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.890 9.938 -13.583 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.550 11.160 -12.515 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.257 8.993 -13.830 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.013 10.578 -14.537 1.00 0.00 H new ATOM 0 HE ARG A 23 13.920 10.794 -11.776 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.956 10.153 -15.103 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.610 10.702 -14.812 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.042 11.483 -11.455 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.214 11.444 -12.776 1.00 0.00 H new ATOM 370 N ALA A 24 9.176 6.947 -11.290 1.00 0.00 N ATOM 371 CA ALA A 24 8.378 5.907 -11.935 1.00 0.00 C ATOM 372 C ALA A 24 7.004 5.781 -11.274 1.00 0.00 C ATOM 373 O ALA A 24 6.041 5.340 -11.901 1.00 0.00 O ATOM 374 CB ALA A 24 9.097 4.557 -11.845 1.00 0.00 C ATOM 0 H ALA A 24 9.542 6.695 -10.372 1.00 0.00 H new ATOM 0 HA ALA A 24 8.246 6.189 -12.980 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.493 3.790 -12.329 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.064 4.626 -12.344 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.247 4.294 -10.798 1.00 0.00 H new ATOM 380 N ILE A 25 6.923 6.165 -10.001 1.00 0.00 N ATOM 381 CA ILE A 25 5.663 6.080 -9.269 1.00 0.00 C ATOM 382 C ILE A 25 5.028 7.462 -9.129 1.00 0.00 C ATOM 383 O ILE A 25 5.706 8.485 -9.188 1.00 0.00 O ATOM 384 CB ILE A 25 5.891 5.481 -7.877 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.719 4.191 -7.996 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.541 5.155 -7.234 1.00 0.00 C ATOM 387 CD1 ILE A 25 7.028 3.639 -6.600 1.00 0.00 C ATOM 0 H ILE A 25 7.706 6.534 -9.461 1.00 0.00 H new ATOM 0 HA ILE A 25 4.990 5.434 -9.832 1.00 0.00 H new ATOM 0 HB ILE A 25 6.428 6.202 -7.260 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.171 3.449 -8.577 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.647 4.392 -8.531 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.703 4.729 -6.244 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.951 6.067 -7.144 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.006 4.436 -7.855 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.615 2.725 -6.692 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.594 4.378 -6.033 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.095 3.420 -6.080 1.00 0.00 H new ATOM 399 N LEU A 26 3.714 7.477 -8.949 1.00 0.00 N ATOM 400 CA LEU A 26 2.980 8.733 -8.807 1.00 0.00 C ATOM 401 C LEU A 26 2.456 8.892 -7.387 1.00 0.00 C ATOM 402 O LEU A 26 2.685 9.908 -6.732 1.00 0.00 O ATOM 403 CB LEU A 26 1.804 8.773 -9.778 1.00 0.00 C ATOM 404 CG LEU A 26 2.167 9.162 -11.210 1.00 0.00 C ATOM 405 CD1 LEU A 26 0.960 8.938 -12.118 1.00 0.00 C ATOM 406 CD2 LEU A 26 2.572 10.638 -11.253 1.00 0.00 C ATOM 0 H LEU A 26 3.134 6.639 -8.898 1.00 0.00 H new ATOM 0 HA LEU A 26 3.667 9.549 -9.030 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.330 7.792 -9.792 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.064 9.479 -9.401 1.00 0.00 H new ATOM 0 HG LEU A 26 3.000 8.548 -11.553 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.217 9.215 -13.140 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.672 7.887 -12.088 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.127 9.552 -11.774 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.831 10.915 -12.275 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.740 11.254 -10.910 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.433 10.798 -10.605 1.00 0.00 H new ATOM 418 N CYS A 27 1.747 7.872 -6.926 1.00 0.00 N ATOM 419 CA CYS A 27 1.180 7.889 -5.578 1.00 0.00 C ATOM 420 C CYS A 27 1.001 6.462 -5.072 1.00 0.00 C ATOM 421 O CYS A 27 1.274 5.501 -5.792 1.00 0.00 O ATOM 422 CB CYS A 27 -0.179 8.596 -5.572 1.00 0.00 C ATOM 423 SG CYS A 27 -1.267 7.845 -6.809 1.00 0.00 S ATOM 0 H CYS A 27 1.549 7.025 -7.459 1.00 0.00 H new ATOM 0 HA CYS A 27 1.866 8.430 -4.926 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.633 8.523 -4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.048 9.657 -5.786 1.00 0.00 H new ATOM 428 N TYR A 28 0.538 6.325 -3.830 1.00 0.00 N ATOM 429 CA TYR A 28 0.331 4.994 -3.267 1.00 0.00 C ATOM 430 C TYR A 28 -1.033 4.892 -2.579 1.00 0.00 C ATOM 431 O TYR A 28 -1.647 5.901 -2.238 1.00 0.00 O ATOM 432 CB TYR A 28 1.501 4.616 -2.321 1.00 0.00 C ATOM 433 CG TYR A 28 1.203 4.880 -0.851 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.639 6.098 -0.448 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.504 3.897 0.102 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.376 6.331 0.908 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.241 4.130 1.457 1.00 0.00 C ATOM 438 CZ TYR A 28 0.677 5.348 1.861 1.00 0.00 C ATOM 439 OH TYR A 28 0.418 5.579 3.195 1.00 0.00 O ATOM 0 H TYR A 28 0.304 7.099 -3.208 1.00 0.00 H new ATOM 0 HA TYR A 28 0.325 4.268 -4.080 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.737 3.560 -2.452 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.388 5.179 -2.611 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.407 6.856 -1.182 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.939 2.959 -0.210 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.059 7.269 1.220 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.472 3.372 2.191 1.00 0.00 H new ATOM 0 HH TYR A 28 0.685 4.796 3.720 1.00 0.00 H new ATOM 449 N ARG A 29 -1.488 3.661 -2.379 1.00 0.00 N ATOM 450 CA ARG A 29 -2.776 3.432 -1.727 1.00 0.00 C ATOM 451 C ARG A 29 -2.843 2.010 -1.182 1.00 0.00 C ATOM 452 O ARG A 29 -2.745 1.036 -1.928 1.00 0.00 O ATOM 453 CB ARG A 29 -3.936 3.659 -2.704 1.00 0.00 C ATOM 454 CG ARG A 29 -3.663 2.924 -4.020 1.00 0.00 C ATOM 455 CD ARG A 29 -4.814 3.181 -4.994 1.00 0.00 C ATOM 456 NE ARG A 29 -5.952 2.308 -4.692 1.00 0.00 N ATOM 457 CZ ARG A 29 -5.974 1.016 -5.053 1.00 0.00 C ATOM 458 NH1 ARG A 29 -4.969 0.471 -5.696 1.00 0.00 N ATOM 459 NH2 ARG A 29 -7.015 0.287 -4.757 1.00 0.00 N ATOM 0 H ARG A 29 -0.992 2.813 -2.655 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.867 4.143 -0.906 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.868 3.302 -2.265 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.061 4.725 -2.892 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.723 3.267 -4.452 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.559 1.855 -3.837 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.123 4.224 -4.932 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.478 3.008 -6.016 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.752 2.695 -4.192 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.150 1.031 -5.931 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.007 -0.513 -5.961 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.801 0.701 -4.256 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.042 -0.696 -5.027 1.00 0.00 H new ATOM 473 N ASN A 30 -3.003 1.905 0.133 1.00 0.00 N ATOM 474 CA ASN A 30 -3.072 0.600 0.783 1.00 0.00 C ATOM 475 C ASN A 30 -4.378 -0.108 0.442 1.00 0.00 C ATOM 476 O ASN A 30 -5.464 0.450 0.593 1.00 0.00 O ATOM 477 CB ASN A 30 -2.969 0.748 2.303 1.00 0.00 C ATOM 478 CG ASN A 30 -4.002 1.758 2.790 1.00 0.00 C ATOM 479 OD1 ASN A 30 -3.614 2.955 3.138 1.00 0.00 O flip ATOM 480 ND2 ASN A 30 -5.193 1.454 2.858 1.00 0.00 N flip ATOM 0 H ASN A 30 -3.087 2.701 0.766 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.234 0.006 0.417 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.133 -0.216 2.784 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.967 1.076 2.579 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.497 0.519 2.586 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -5.876 2.137 3.186 1.00 0.00 H new ATOM 487 N THR A 31 -4.255 -1.351 -0.013 1.00 0.00 N ATOM 488 CA THR A 31 -5.428 -2.142 -0.366 1.00 0.00 C ATOM 489 C THR A 31 -5.911 -2.926 0.850 1.00 0.00 C ATOM 490 O THR A 31 -5.321 -2.849 1.928 1.00 0.00 O ATOM 491 CB THR A 31 -5.101 -3.112 -1.511 1.00 0.00 C ATOM 492 OG1 THR A 31 -6.243 -3.907 -1.795 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.932 -4.017 -1.114 1.00 0.00 C ATOM 0 H THR A 31 -3.363 -1.829 -0.145 1.00 0.00 H new ATOM 0 HA THR A 31 -6.215 -1.464 -0.696 1.00 0.00 H new ATOM 0 HB THR A 31 -4.822 -2.541 -2.396 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.037 -4.526 -2.527 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.707 -4.701 -1.932 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.055 -3.406 -0.901 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.200 -4.589 -0.226 1.00 0.00 H new ATOM 501 N SER A 32 -6.992 -3.680 0.670 1.00 0.00 N ATOM 502 CA SER A 32 -7.552 -4.474 1.763 1.00 0.00 C ATOM 503 C SER A 32 -6.518 -5.450 2.315 1.00 0.00 C ATOM 504 O SER A 32 -5.417 -5.580 1.780 1.00 0.00 O ATOM 505 CB SER A 32 -8.758 -5.275 1.274 1.00 0.00 C ATOM 506 OG SER A 32 -9.918 -4.454 1.317 1.00 0.00 O ATOM 0 H SER A 32 -7.495 -3.759 -0.214 1.00 0.00 H new ATOM 0 HA SER A 32 -7.855 -3.782 2.549 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.586 -5.628 0.257 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.900 -6.157 1.898 1.00 0.00 H new ATOM 0 HG SER A 32 -10.692 -4.965 1.002 1.00 0.00 H new ATOM 512 N SER A 33 -6.895 -6.148 3.383 1.00 0.00 N ATOM 513 CA SER A 33 -6.004 -7.131 3.994 1.00 0.00 C ATOM 514 C SER A 33 -6.280 -8.535 3.437 1.00 0.00 C ATOM 515 O SER A 33 -5.890 -9.538 4.035 1.00 0.00 O ATOM 516 CB SER A 33 -6.192 -7.154 5.511 1.00 0.00 C ATOM 517 OG SER A 33 -6.276 -5.819 5.993 1.00 0.00 O ATOM 0 H SER A 33 -7.802 -6.053 3.840 1.00 0.00 H new ATOM 0 HA SER A 33 -4.980 -6.843 3.757 1.00 0.00 H new ATOM 0 HB2 SER A 33 -7.097 -7.704 5.769 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.358 -7.672 5.985 1.00 0.00 H new ATOM 0 HG SER A 33 -6.398 -5.829 6.965 1.00 0.00 H new ATOM 523 N ILE A 34 -6.960 -8.594 2.286 1.00 0.00 N ATOM 524 CA ILE A 34 -7.291 -9.870 1.652 1.00 0.00 C ATOM 525 C ILE A 34 -6.041 -10.728 1.450 1.00 0.00 C ATOM 526 O ILE A 34 -6.033 -11.919 1.759 1.00 0.00 O ATOM 527 CB ILE A 34 -7.976 -9.621 0.287 1.00 0.00 C ATOM 528 CG1 ILE A 34 -8.154 -10.952 -0.471 1.00 0.00 C ATOM 529 CG2 ILE A 34 -7.128 -8.667 -0.569 1.00 0.00 C ATOM 530 CD1 ILE A 34 -9.539 -11.006 -1.105 1.00 0.00 C ATOM 0 H ILE A 34 -7.290 -7.774 1.778 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.973 -10.406 2.311 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.952 -9.173 0.472 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.388 -11.048 -1.241 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.025 -11.791 0.213 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.622 -8.501 -1.526 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.014 -7.716 -0.049 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.145 -9.107 -0.739 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.658 -11.949 -1.639 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -10.299 -10.931 -0.327 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.652 -10.177 -1.803 1.00 0.00 H new ATOM 542 N CYS A 35 -5.002 -10.116 0.907 1.00 0.00 N ATOM 543 CA CYS A 35 -3.765 -10.841 0.639 1.00 0.00 C ATOM 544 C CYS A 35 -3.188 -11.419 1.936 1.00 0.00 C ATOM 545 O CYS A 35 -3.879 -11.492 2.953 1.00 0.00 O ATOM 546 CB CYS A 35 -2.743 -9.918 -0.033 1.00 0.00 C ATOM 547 SG CYS A 35 -3.474 -9.202 -1.531 1.00 0.00 S ATOM 0 H CYS A 35 -4.986 -9.130 0.645 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.988 -11.666 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.444 -9.126 0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.842 -10.477 -0.286 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.610 -8.416 -2.103 1.00 0.00 H new ATOM 552 N SER A 36 -1.920 -11.843 1.891 1.00 0.00 N ATOM 553 CA SER A 36 -1.257 -12.433 3.065 1.00 0.00 C ATOM 554 C SER A 36 -1.524 -11.625 4.339 1.00 0.00 C ATOM 555 O SER A 36 -2.278 -12.053 5.212 1.00 0.00 O ATOM 556 CB SER A 36 0.252 -12.510 2.837 1.00 0.00 C ATOM 557 OG SER A 36 0.663 -11.413 2.032 1.00 0.00 O ATOM 0 H SER A 36 -1.332 -11.790 1.059 1.00 0.00 H new ATOM 0 HA SER A 36 -1.670 -13.433 3.196 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.777 -12.492 3.792 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.510 -13.450 2.350 1.00 0.00 H new ATOM 0 HG SER A 36 1.631 -11.459 1.886 1.00 0.00 H new ATOM 563 N ASN A 37 -0.894 -10.458 4.437 1.00 0.00 N ATOM 564 CA ASN A 37 -1.075 -9.610 5.614 1.00 0.00 C ATOM 565 C ASN A 37 -1.196 -8.144 5.208 1.00 0.00 C ATOM 566 O ASN A 37 -2.274 -7.554 5.277 1.00 0.00 O ATOM 567 CB ASN A 37 0.107 -9.769 6.574 1.00 0.00 C ATOM 568 CG ASN A 37 0.063 -11.155 7.207 1.00 0.00 C ATOM 569 OD1 ASN A 37 -0.931 -11.530 7.828 1.00 0.00 O ATOM 570 ND2 ASN A 37 1.094 -11.947 7.086 1.00 0.00 N ATOM 0 H ASN A 37 -0.263 -10.081 3.729 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.993 -9.921 6.113 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.046 -9.632 6.038 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.067 -9.002 7.348 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.075 -12.876 7.506 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.918 -11.636 6.571 1.00 0.00 H new ATOM 577 N GLU A 38 -0.076 -7.564 4.789 1.00 0.00 N ATOM 578 CA GLU A 38 -0.065 -6.163 4.378 1.00 0.00 C ATOM 579 C GLU A 38 -0.308 -6.046 2.877 1.00 0.00 C ATOM 580 O GLU A 38 0.483 -6.524 2.066 1.00 0.00 O ATOM 581 CB GLU A 38 1.279 -5.516 4.719 1.00 0.00 C ATOM 582 CG GLU A 38 1.243 -4.991 6.155 1.00 0.00 C ATOM 583 CD GLU A 38 2.655 -4.987 6.731 1.00 0.00 C ATOM 584 OE1 GLU A 38 3.522 -4.389 6.117 1.00 0.00 O ATOM 585 OE2 GLU A 38 2.848 -5.585 7.778 1.00 0.00 O ATOM 0 H GLU A 38 0.826 -8.035 4.725 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.861 -5.648 4.915 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.083 -6.243 4.606 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.488 -4.700 4.027 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.828 -3.983 6.175 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.591 -5.616 6.766 1.00 0.00 H new ATOM 592 N GLY A 39 -1.413 -5.399 2.519 1.00 0.00 N ATOM 593 CA GLY A 39 -1.756 -5.216 1.111 1.00 0.00 C ATOM 594 C GLY A 39 -1.589 -3.755 0.704 1.00 0.00 C ATOM 595 O GLY A 39 -2.339 -2.885 1.145 1.00 0.00 O ATOM 0 H GLY A 39 -2.081 -4.996 3.176 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.119 -5.847 0.491 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.785 -5.532 0.937 1.00 0.00 H new ATOM 599 N LEU A 40 -0.598 -3.495 -0.146 1.00 0.00 N ATOM 600 CA LEU A 40 -0.344 -2.130 -0.608 1.00 0.00 C ATOM 601 C LEU A 40 -0.306 -2.069 -2.130 1.00 0.00 C ATOM 602 O LEU A 40 0.035 -3.042 -2.802 1.00 0.00 O ATOM 603 CB LEU A 40 0.984 -1.615 -0.056 1.00 0.00 C ATOM 604 CG LEU A 40 1.339 -0.179 -0.430 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.275 0.769 0.124 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.701 0.170 0.173 1.00 0.00 C ATOM 0 H LEU A 40 0.035 -4.199 -0.525 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.158 -1.503 -0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.960 -1.694 1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.781 -2.271 -0.406 1.00 0.00 H new ATOM 0 HG LEU A 40 1.380 -0.078 -1.515 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.528 1.795 -0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.696 0.513 -0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.234 0.676 1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.963 1.195 -0.089 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.654 0.074 1.258 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.458 -0.510 -0.219 1.00 0.00 H new ATOM 618 N ILE A 41 -0.664 -0.905 -2.661 1.00 0.00 N ATOM 619 CA ILE A 41 -0.673 -0.698 -4.104 1.00 0.00 C ATOM 620 C ILE A 41 -0.193 0.718 -4.425 1.00 0.00 C ATOM 621 O ILE A 41 -0.201 1.602 -3.569 1.00 0.00 O ATOM 622 CB ILE A 41 -2.092 -0.924 -4.657 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.466 -2.397 -4.456 1.00 0.00 C ATOM 624 CG2 ILE A 41 -2.152 -0.581 -6.152 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.905 -2.638 -4.913 1.00 0.00 C ATOM 0 H ILE A 41 -0.951 -0.092 -2.115 1.00 0.00 H new ATOM 0 HA ILE A 41 0.002 -1.412 -4.576 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.791 -0.277 -4.127 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.785 -3.034 -5.020 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.359 -2.668 -3.406 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.163 -0.748 -6.523 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.880 0.465 -6.297 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.455 -1.216 -6.699 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -4.162 -3.687 -4.767 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.581 -2.014 -4.329 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.998 -2.385 -5.969 1.00 0.00 H new ATOM 637 N PHE A 42 0.236 0.916 -5.670 1.00 0.00 N ATOM 638 CA PHE A 42 0.729 2.222 -6.092 1.00 0.00 C ATOM 639 C PHE A 42 0.151 2.615 -7.448 1.00 0.00 C ATOM 640 O PHE A 42 -0.612 1.871 -8.062 1.00 0.00 O ATOM 641 CB PHE A 42 2.250 2.207 -6.218 1.00 0.00 C ATOM 642 CG PHE A 42 2.898 2.301 -4.857 1.00 0.00 C ATOM 643 CD1 PHE A 42 2.914 1.191 -4.007 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.521 3.493 -4.461 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.551 1.270 -2.768 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.153 3.573 -3.217 1.00 0.00 C ATOM 647 CZ PHE A 42 4.171 2.463 -2.372 1.00 0.00 C ATOM 0 H PHE A 42 0.252 0.198 -6.395 1.00 0.00 H new ATOM 0 HA PHE A 42 0.418 2.942 -5.334 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.570 1.292 -6.716 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.577 3.040 -6.840 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.433 0.272 -4.309 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.513 4.350 -5.118 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.566 0.411 -2.114 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.627 4.494 -2.910 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.663 2.523 -1.412 1.00 0.00 H new ATOM 657 N LYS A 43 0.550 3.799 -7.906 1.00 0.00 N ATOM 658 CA LYS A 43 0.103 4.310 -9.198 1.00 0.00 C ATOM 659 C LYS A 43 1.302 4.834 -9.976 1.00 0.00 C ATOM 660 O LYS A 43 2.159 5.513 -9.420 1.00 0.00 O ATOM 661 CB LYS A 43 -0.892 5.455 -9.013 1.00 0.00 C ATOM 662 CG LYS A 43 -1.769 5.575 -10.261 1.00 0.00 C ATOM 663 CD LYS A 43 -2.931 4.584 -10.167 1.00 0.00 C ATOM 664 CE LYS A 43 -3.991 4.940 -11.211 1.00 0.00 C ATOM 665 NZ LYS A 43 -5.334 4.524 -10.718 1.00 0.00 N ATOM 0 H LYS A 43 1.181 4.422 -7.402 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.381 3.497 -9.739 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.513 5.274 -8.135 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.359 6.390 -8.839 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.151 6.592 -10.353 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.178 5.374 -11.154 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.571 3.568 -10.331 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.366 4.611 -9.168 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.979 6.012 -11.405 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.768 4.443 -12.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -6.055 4.766 -11.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.341 3.497 -10.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.545 5.018 -9.828 1.00 0.00 H new ATOM 679 N LEU A 44 1.359 4.520 -11.265 1.00 0.00 N ATOM 680 CA LEU A 44 2.472 4.983 -12.092 1.00 0.00 C ATOM 681 C LEU A 44 1.963 5.914 -13.188 1.00 0.00 C ATOM 682 O LEU A 44 0.758 6.033 -13.410 1.00 0.00 O ATOM 683 CB LEU A 44 3.207 3.802 -12.742 1.00 0.00 C ATOM 684 CG LEU A 44 3.578 2.639 -11.807 1.00 0.00 C ATOM 685 CD1 LEU A 44 4.242 3.175 -10.535 1.00 0.00 C ATOM 686 CD2 LEU A 44 2.319 1.856 -11.433 1.00 0.00 C ATOM 0 H LEU A 44 0.663 3.958 -11.755 1.00 0.00 H new ATOM 0 HA LEU A 44 3.166 5.518 -11.444 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.584 3.410 -13.546 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.121 4.178 -13.202 1.00 0.00 H new ATOM 0 HG LEU A 44 4.277 1.981 -12.324 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.500 2.342 -9.881 1.00 0.00 H new ATOM 0 HD12 LEU A 44 5.147 3.722 -10.800 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.552 3.842 -10.018 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.586 1.033 -10.770 1.00 0.00 H new ATOM 0 HD22 LEU A 44 1.617 2.517 -10.925 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.856 1.459 -12.336 1.00 0.00 H new ATOM 698 N LYS A 45 2.895 6.574 -13.869 1.00 0.00 N ATOM 699 CA LYS A 45 2.529 7.498 -14.940 1.00 0.00 C ATOM 700 C LYS A 45 2.329 6.755 -16.259 1.00 0.00 C ATOM 701 O LYS A 45 1.607 7.221 -17.141 1.00 0.00 O ATOM 702 CB LYS A 45 3.614 8.562 -15.125 1.00 0.00 C ATOM 703 CG LYS A 45 2.997 9.818 -15.742 1.00 0.00 C ATOM 704 CD LYS A 45 4.078 10.608 -16.481 1.00 0.00 C ATOM 705 CE LYS A 45 4.749 11.584 -15.513 1.00 0.00 C ATOM 706 NZ LYS A 45 5.179 12.803 -16.255 1.00 0.00 N ATOM 0 H LYS A 45 3.898 6.489 -13.702 1.00 0.00 H new ATOM 0 HA LYS A 45 1.592 7.977 -14.655 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.070 8.802 -14.165 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.407 8.180 -15.768 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.198 9.543 -16.431 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.548 10.435 -14.964 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.819 9.927 -16.899 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.638 11.153 -17.317 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.057 11.856 -14.716 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.610 11.110 -15.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.635 13.467 -15.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.853 12.536 -17.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.349 13.258 -16.686 1.00 0.00 H new ATOM 720 N ARG A 46 2.968 5.593 -16.388 1.00 0.00 N ATOM 721 CA ARG A 46 2.843 4.796 -17.607 1.00 0.00 C ATOM 722 C ARG A 46 1.377 4.458 -17.897 1.00 0.00 C ATOM 723 O ARG A 46 1.015 4.149 -19.032 1.00 0.00 O ATOM 724 CB ARG A 46 3.635 3.493 -17.475 1.00 0.00 C ATOM 725 CG ARG A 46 5.060 3.706 -17.990 1.00 0.00 C ATOM 726 CD ARG A 46 5.605 2.389 -18.544 1.00 0.00 C ATOM 727 NE ARG A 46 5.037 2.108 -19.865 1.00 0.00 N ATOM 728 CZ ARG A 46 5.533 1.155 -20.667 1.00 0.00 C ATOM 729 NH1 ARG A 46 6.558 0.424 -20.301 1.00 0.00 N ATOM 730 NH2 ARG A 46 4.984 0.951 -21.833 1.00 0.00 N ATOM 0 H ARG A 46 3.571 5.186 -15.673 1.00 0.00 H new ATOM 0 HA ARG A 46 3.241 5.389 -18.430 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.658 3.173 -16.433 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.147 2.700 -18.042 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.067 4.470 -18.767 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.699 4.066 -17.184 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.692 2.440 -18.613 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.367 1.575 -17.860 1.00 0.00 H new ATOM 0 HE ARG A 46 4.238 2.655 -20.185 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.993 0.575 -19.391 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.920 -0.296 -20.926 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.186 1.514 -22.126 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.353 0.229 -22.451 1.00 0.00 H new ATOM 744 N GLY A 47 0.537 4.518 -16.862 1.00 0.00 N ATOM 745 CA GLY A 47 -0.882 4.213 -17.032 1.00 0.00 C ATOM 746 C GLY A 47 -1.209 2.849 -16.437 1.00 0.00 C ATOM 747 O GLY A 47 -1.899 2.035 -17.053 1.00 0.00 O ATOM 0 H GLY A 47 0.810 4.771 -15.912 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.486 4.981 -16.549 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.138 4.225 -18.091 1.00 0.00 H new ATOM 751 N LYS A 48 -0.705 2.609 -15.230 1.00 0.00 N ATOM 752 CA LYS A 48 -0.944 1.338 -14.553 1.00 0.00 C ATOM 753 C LYS A 48 -0.706 1.483 -13.054 1.00 0.00 C ATOM 754 O LYS A 48 -0.451 2.580 -12.555 1.00 0.00 O ATOM 755 CB LYS A 48 -0.013 0.256 -15.110 1.00 0.00 C ATOM 756 CG LYS A 48 -0.724 -0.502 -16.234 1.00 0.00 C ATOM 757 CD LYS A 48 -0.080 -1.880 -16.407 1.00 0.00 C ATOM 758 CE LYS A 48 -0.675 -2.571 -17.635 1.00 0.00 C ATOM 759 NZ LYS A 48 -0.076 -1.990 -18.870 1.00 0.00 N ATOM 0 H LYS A 48 -0.134 3.271 -14.704 1.00 0.00 H new ATOM 0 HA LYS A 48 -1.980 1.048 -14.727 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.904 0.709 -15.486 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.275 -0.434 -14.317 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.783 -0.610 -16.001 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.659 0.061 -17.165 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.999 -1.777 -16.522 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.250 -2.487 -15.517 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.480 -3.643 -17.593 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.757 -2.444 -17.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.320 -2.585 -19.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.448 -1.030 -19.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.958 -1.948 -18.768 1.00 0.00 H new ATOM 773 N GLU A 49 -0.795 0.364 -12.340 1.00 0.00 N ATOM 774 CA GLU A 49 -0.588 0.376 -10.894 1.00 0.00 C ATOM 775 C GLU A 49 0.498 -0.620 -10.503 1.00 0.00 C ATOM 776 O GLU A 49 0.939 -1.434 -11.313 1.00 0.00 O ATOM 777 CB GLU A 49 -1.882 0.009 -10.164 1.00 0.00 C ATOM 778 CG GLU A 49 -2.922 1.113 -10.376 1.00 0.00 C ATOM 779 CD GLU A 49 -4.311 0.492 -10.488 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.626 -0.359 -9.673 1.00 0.00 O ATOM 781 OE2 GLU A 49 -5.039 0.877 -11.387 1.00 0.00 O ATOM 0 H GLU A 49 -1.007 -0.553 -12.733 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.281 1.382 -10.608 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.265 -0.941 -10.536 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.687 -0.121 -9.100 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.894 1.818 -9.545 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.690 1.676 -11.280 1.00 0.00 H new ATOM 788 N ALA A 50 0.920 -0.542 -9.246 1.00 0.00 N ATOM 789 CA ALA A 50 1.956 -1.436 -8.740 1.00 0.00 C ATOM 790 C ALA A 50 1.522 -2.038 -7.408 1.00 0.00 C ATOM 791 O ALA A 50 0.822 -1.401 -6.626 1.00 0.00 O ATOM 792 CB ALA A 50 3.268 -0.672 -8.548 1.00 0.00 C ATOM 0 H ALA A 50 0.564 0.126 -8.562 1.00 0.00 H new ATOM 0 HA ALA A 50 2.109 -2.234 -9.466 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.032 -1.351 -8.170 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.591 -0.258 -9.503 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.117 0.137 -7.834 1.00 0.00 H new ATOM 798 N CYS A 51 1.938 -3.275 -7.161 1.00 0.00 N ATOM 799 CA CYS A 51 1.575 -3.955 -5.920 1.00 0.00 C ATOM 800 C CYS A 51 2.712 -3.899 -4.903 1.00 0.00 C ATOM 801 O CYS A 51 3.889 -3.843 -5.259 1.00 0.00 O ATOM 802 CB CYS A 51 1.235 -5.419 -6.197 1.00 0.00 C ATOM 803 SG CYS A 51 -0.477 -5.552 -6.775 1.00 0.00 S ATOM 0 H CYS A 51 2.520 -3.823 -7.794 1.00 0.00 H new ATOM 0 HA CYS A 51 0.706 -3.441 -5.509 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.914 -5.824 -6.947 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.370 -6.011 -5.292 1.00 0.00 H new ATOM 808 N ALA A 52 2.331 -3.925 -3.630 1.00 0.00 N ATOM 809 CA ALA A 52 3.301 -3.888 -2.540 1.00 0.00 C ATOM 810 C ALA A 52 2.660 -4.403 -1.257 1.00 0.00 C ATOM 811 O ALA A 52 1.490 -4.786 -1.243 1.00 0.00 O ATOM 812 CB ALA A 52 3.812 -2.464 -2.314 1.00 0.00 C ATOM 0 H ALA A 52 1.358 -3.972 -3.327 1.00 0.00 H new ATOM 0 HA ALA A 52 4.143 -4.524 -2.812 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.533 -2.462 -1.497 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.292 -2.101 -3.223 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.975 -1.813 -2.061 1.00 0.00 H new ATOM 818 N LEU A 53 3.435 -4.410 -0.177 1.00 0.00 N ATOM 819 CA LEU A 53 2.924 -4.884 1.105 1.00 0.00 C ATOM 820 C LEU A 53 2.215 -3.755 1.857 1.00 0.00 C ATOM 821 O LEU A 53 0.987 -3.699 1.895 1.00 0.00 O ATOM 822 CB LEU A 53 4.065 -5.438 1.966 1.00 0.00 C ATOM 823 CG LEU A 53 4.320 -6.939 1.815 1.00 0.00 C ATOM 824 CD1 LEU A 53 3.028 -7.709 2.098 1.00 0.00 C ATOM 825 CD2 LEU A 53 4.786 -7.234 0.387 1.00 0.00 C ATOM 0 H LEU A 53 4.406 -4.098 -0.162 1.00 0.00 H new ATOM 0 HA LEU A 53 2.207 -5.681 0.907 1.00 0.00 H new ATOM 0 HB2 LEU A 53 4.981 -4.902 1.717 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.846 -5.226 3.012 1.00 0.00 H new ATOM 0 HG LEU A 53 5.089 -7.250 2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.211 -8.778 1.990 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.694 -7.499 3.114 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.258 -7.399 1.392 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.968 -8.303 0.277 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.016 -6.923 -0.319 1.00 0.00 H new ATOM 0 HD23 LEU A 53 5.706 -6.686 0.184 1.00 0.00 H new ATOM 837 N ASP A 54 3.010 -2.864 2.450 1.00 0.00 N ATOM 838 CA ASP A 54 2.474 -1.728 3.207 1.00 0.00 C ATOM 839 C ASP A 54 3.613 -0.927 3.835 1.00 0.00 C ATOM 840 O ASP A 54 3.856 0.222 3.467 1.00 0.00 O ATOM 841 CB ASP A 54 1.522 -2.200 4.316 1.00 0.00 C ATOM 842 CG ASP A 54 0.885 -0.993 5.003 1.00 0.00 C ATOM 843 OD1 ASP A 54 0.517 -0.064 4.304 1.00 0.00 O ATOM 844 OD2 ASP A 54 0.776 -1.017 6.217 1.00 0.00 O ATOM 0 H ASP A 54 4.029 -2.905 2.422 1.00 0.00 H new ATOM 0 HA ASP A 54 1.920 -1.099 2.511 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.747 -2.840 3.894 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.068 -2.799 5.045 1.00 0.00 H new ATOM 849 N THR A 55 4.303 -1.543 4.790 1.00 0.00 N ATOM 850 CA THR A 55 5.410 -0.868 5.464 1.00 0.00 C ATOM 851 C THR A 55 6.744 -1.530 5.111 1.00 0.00 C ATOM 852 O THR A 55 7.549 -1.857 5.985 1.00 0.00 O ATOM 853 CB THR A 55 5.209 -0.904 6.983 1.00 0.00 C ATOM 854 OG1 THR A 55 6.346 -0.338 7.622 1.00 0.00 O ATOM 855 CG2 THR A 55 5.032 -2.352 7.442 1.00 0.00 C ATOM 0 H THR A 55 4.120 -2.494 5.112 1.00 0.00 H new ATOM 0 HA THR A 55 5.429 0.168 5.126 1.00 0.00 H new ATOM 0 HB THR A 55 4.320 -0.331 7.246 1.00 0.00 H new ATOM 0 HG1 THR A 55 7.137 -0.881 7.423 1.00 0.00 H new ATOM 0 HG21 THR A 55 4.889 -2.376 8.522 1.00 0.00 H new ATOM 0 HG22 THR A 55 4.161 -2.785 6.951 1.00 0.00 H new ATOM 0 HG23 THR A 55 5.920 -2.928 7.180 1.00 0.00 H new ATOM 863 N VAL A 56 6.968 -1.721 3.815 1.00 0.00 N ATOM 864 CA VAL A 56 8.205 -2.344 3.343 1.00 0.00 C ATOM 865 C VAL A 56 9.421 -1.517 3.758 1.00 0.00 C ATOM 866 O VAL A 56 10.457 -2.055 4.151 1.00 0.00 O ATOM 867 CB VAL A 56 8.193 -2.467 1.813 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.037 -3.365 1.376 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.017 -1.079 1.184 1.00 0.00 C ATOM 0 H VAL A 56 6.317 -1.457 3.076 1.00 0.00 H new ATOM 0 HA VAL A 56 8.269 -3.335 3.793 1.00 0.00 H new ATOM 0 HB VAL A 56 9.137 -2.901 1.484 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.032 -3.449 0.289 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.159 -4.355 1.816 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.094 -2.933 1.710 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.009 -1.170 0.098 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.075 -0.645 1.519 1.00 0.00 H new ATOM 0 HG23 VAL A 56 8.842 -0.435 1.488 1.00 0.00 H new ATOM 879 N GLY A 57 9.281 -0.202 3.643 1.00 0.00 N ATOM 880 CA GLY A 57 10.365 0.715 3.980 1.00 0.00 C ATOM 881 C GLY A 57 10.434 1.823 2.939 1.00 0.00 C ATOM 882 O GLY A 57 10.329 3.007 3.259 1.00 0.00 O ATOM 0 H GLY A 57 8.428 0.254 3.319 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.201 1.141 4.970 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.312 0.177 4.018 1.00 0.00 H new ATOM 886 N TRP A 58 10.585 1.419 1.680 1.00 0.00 N ATOM 887 CA TRP A 58 10.635 2.380 0.582 1.00 0.00 C ATOM 888 C TRP A 58 9.253 3.007 0.343 1.00 0.00 C ATOM 889 O TRP A 58 9.125 4.000 -0.368 1.00 0.00 O ATOM 890 CB TRP A 58 11.141 1.701 -0.702 1.00 0.00 C ATOM 891 CG TRP A 58 10.178 0.647 -1.161 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.311 -0.685 -0.955 1.00 0.00 C ATOM 893 CD2 TRP A 58 8.946 0.821 -1.913 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.232 -1.335 -1.531 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.366 -0.446 -2.138 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.287 1.950 -2.416 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.169 -0.586 -2.841 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.085 1.817 -3.126 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.526 0.552 -3.339 1.00 0.00 C ATOM 0 H TRP A 58 10.674 0.443 1.397 1.00 0.00 H new ATOM 0 HA TRP A 58 11.330 3.174 0.856 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.272 2.447 -1.486 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.118 1.253 -0.521 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.124 -1.162 -0.428 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.094 -2.345 -1.510 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.708 2.931 -2.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.742 -1.565 -2.999 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.588 2.695 -3.510 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.600 0.455 -3.887 1.00 0.00 H new ATOM 910 N VAL A 59 8.223 2.425 0.958 1.00 0.00 N ATOM 911 CA VAL A 59 6.872 2.948 0.819 1.00 0.00 C ATOM 912 C VAL A 59 6.731 4.201 1.682 1.00 0.00 C ATOM 913 O VAL A 59 6.044 5.149 1.315 1.00 0.00 O ATOM 914 CB VAL A 59 5.854 1.874 1.260 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.441 2.463 1.391 1.00 0.00 C ATOM 916 CG2 VAL A 59 5.834 0.743 0.228 1.00 0.00 C ATOM 0 H VAL A 59 8.301 1.599 1.551 1.00 0.00 H new ATOM 0 HA VAL A 59 6.678 3.206 -0.222 1.00 0.00 H new ATOM 0 HB VAL A 59 6.159 1.494 2.235 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.748 1.681 1.703 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.447 3.260 2.134 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.124 2.866 0.429 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.116 -0.018 0.536 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.545 1.143 -0.744 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.826 0.298 0.157 1.00 0.00 H new ATOM 926 N GLN A 60 7.379 4.177 2.842 1.00 0.00 N ATOM 927 CA GLN A 60 7.311 5.308 3.769 1.00 0.00 C ATOM 928 C GLN A 60 7.816 6.589 3.112 1.00 0.00 C ATOM 929 O GLN A 60 7.177 7.635 3.204 1.00 0.00 O ATOM 930 CB GLN A 60 8.140 5.050 5.043 1.00 0.00 C ATOM 931 CG GLN A 60 7.974 3.602 5.551 1.00 0.00 C ATOM 932 CD GLN A 60 6.496 3.208 5.599 1.00 0.00 C ATOM 933 OE1 GLN A 60 5.747 3.669 6.459 1.00 0.00 O ATOM 934 NE2 GLN A 60 6.038 2.371 4.710 1.00 0.00 N ATOM 0 H GLN A 60 7.952 3.397 3.163 1.00 0.00 H new ATOM 0 HA GLN A 60 6.262 5.423 4.041 1.00 0.00 H new ATOM 0 HB2 GLN A 60 9.193 5.245 4.837 1.00 0.00 H new ATOM 0 HB3 GLN A 60 7.833 5.746 5.823 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.516 2.918 4.898 1.00 0.00 H new ATOM 0 HG3 GLN A 60 8.412 3.508 6.545 1.00 0.00 H new ATOM 0 HE21 GLN A 60 6.662 1.991 3.998 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.056 2.097 4.726 1.00 0.00 H new ATOM 943 N ARG A 61 8.970 6.508 2.452 1.00 0.00 N ATOM 944 CA ARG A 61 9.524 7.692 1.801 1.00 0.00 C ATOM 945 C ARG A 61 8.664 8.100 0.599 1.00 0.00 C ATOM 946 O ARG A 61 8.636 9.270 0.216 1.00 0.00 O ATOM 947 CB ARG A 61 10.983 7.465 1.376 1.00 0.00 C ATOM 948 CG ARG A 61 11.068 6.365 0.323 1.00 0.00 C ATOM 949 CD ARG A 61 12.365 5.574 0.508 1.00 0.00 C ATOM 950 NE ARG A 61 12.526 4.590 -0.563 1.00 0.00 N ATOM 951 CZ ARG A 61 13.714 4.040 -0.855 1.00 0.00 C ATOM 952 NH1 ARG A 61 14.793 4.352 -0.178 1.00 0.00 N ATOM 953 NH2 ARG A 61 13.796 3.175 -1.829 1.00 0.00 N ATOM 0 H ARG A 61 9.527 5.659 2.355 1.00 0.00 H new ATOM 0 HA ARG A 61 9.513 8.507 2.525 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.400 8.390 0.978 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.583 7.192 2.244 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.209 5.699 0.408 1.00 0.00 H new ATOM 0 HG3 ARG A 61 11.036 6.801 -0.676 1.00 0.00 H new ATOM 0 HD2 ARG A 61 13.215 6.256 0.513 1.00 0.00 H new ATOM 0 HD3 ARG A 61 12.355 5.069 1.474 1.00 0.00 H new ATOM 0 HE ARG A 61 11.708 4.313 -1.105 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.738 5.025 0.587 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.687 3.922 -0.416 1.00 0.00 H new ATOM 0 HH21 ARG A 61 12.962 2.924 -2.359 1.00 0.00 H new ATOM 0 HH22 ARG A 61 14.694 2.750 -2.060 1.00 0.00 H new ATOM 967 N HIS A 62 7.940 7.136 0.022 1.00 0.00 N ATOM 968 CA HIS A 62 7.062 7.431 -1.110 1.00 0.00 C ATOM 969 C HIS A 62 5.739 8.009 -0.617 1.00 0.00 C ATOM 970 O HIS A 62 5.196 8.947 -1.200 1.00 0.00 O ATOM 971 CB HIS A 62 6.768 6.167 -1.923 1.00 0.00 C ATOM 972 CG HIS A 62 7.890 5.895 -2.885 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.212 5.845 -2.485 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.899 5.663 -4.238 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.959 5.596 -3.577 1.00 0.00 C ATOM 976 NE2 HIS A 62 9.207 5.474 -4.673 1.00 0.00 N ATOM 0 H HIS A 62 7.945 6.159 0.316 1.00 0.00 H new ATOM 0 HA HIS A 62 7.575 8.155 -1.743 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.640 5.317 -1.253 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.832 6.287 -2.469 1.00 0.00 H new ATOM 0 HD2 HIS A 62 7.023 5.632 -4.869 1.00 0.00 H new ATOM 0 HE1 HIS A 62 11.035 5.506 -3.567 1.00 0.00 H new ATOM 0 HE2 HIS A 62 9.523 5.283 -5.624 1.00 0.00 H new ATOM 984 N ARG A 63 5.225 7.428 0.461 1.00 0.00 N ATOM 985 CA ARG A 63 3.955 7.879 1.031 1.00 0.00 C ATOM 986 C ARG A 63 4.152 9.130 1.886 1.00 0.00 C ATOM 987 O ARG A 63 3.227 9.922 2.060 1.00 0.00 O ATOM 988 CB ARG A 63 3.306 6.776 1.876 1.00 0.00 C ATOM 989 CG ARG A 63 4.236 6.350 3.010 1.00 0.00 C ATOM 990 CD ARG A 63 3.810 7.031 4.313 1.00 0.00 C ATOM 991 NE ARG A 63 4.134 6.190 5.468 1.00 0.00 N ATOM 992 CZ ARG A 63 3.616 6.419 6.683 1.00 0.00 C ATOM 993 NH1 ARG A 63 2.788 7.413 6.895 1.00 0.00 N ATOM 994 NH2 ARG A 63 3.943 5.636 7.676 1.00 0.00 N ATOM 0 H ARG A 63 5.661 6.650 0.956 1.00 0.00 H new ATOM 0 HA ARG A 63 3.293 8.120 0.199 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.362 7.134 2.287 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.074 5.917 1.246 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.207 5.267 3.129 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.265 6.617 2.769 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.312 7.994 4.406 1.00 0.00 H new ATOM 0 HD3 ARG A 63 2.739 7.230 4.291 1.00 0.00 H new ATOM 0 HE ARG A 63 4.774 5.405 5.344 1.00 0.00 H new ATOM 0 HH11 ARG A 63 2.526 8.031 6.127 1.00 0.00 H new ATOM 0 HH12 ARG A 63 2.406 7.568 7.828 1.00 0.00 H new ATOM 0 HH21 ARG A 63 4.587 4.860 7.523 1.00 0.00 H new ATOM 0 HH22 ARG A 63 3.555 5.801 8.605 1.00 0.00 H new ATOM 1008 N LYS A 64 5.364 9.318 2.403 1.00 0.00 N ATOM 1009 CA LYS A 64 5.645 10.502 3.211 1.00 0.00 C ATOM 1010 C LYS A 64 5.554 11.753 2.335 1.00 0.00 C ATOM 1011 O LYS A 64 5.217 12.837 2.811 1.00 0.00 O ATOM 1012 CB LYS A 64 7.044 10.421 3.833 1.00 0.00 C ATOM 1013 CG LYS A 64 7.261 11.607 4.778 1.00 0.00 C ATOM 1014 CD LYS A 64 8.761 11.827 4.986 1.00 0.00 C ATOM 1015 CE LYS A 64 9.269 10.884 6.076 1.00 0.00 C ATOM 1016 NZ LYS A 64 10.745 11.036 6.218 1.00 0.00 N ATOM 0 H LYS A 64 6.152 8.681 2.281 1.00 0.00 H new ATOM 0 HA LYS A 64 4.909 10.553 4.013 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.156 9.484 4.379 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.801 10.425 3.049 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.805 12.505 4.362 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.775 11.417 5.735 1.00 0.00 H new ATOM 0 HD2 LYS A 64 9.298 11.646 4.055 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.952 12.862 5.268 1.00 0.00 H new ATOM 0 HE2 LYS A 64 8.777 11.107 7.023 1.00 0.00 H new ATOM 0 HE3 LYS A 64 9.022 9.853 5.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 11.090 10.394 6.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 11.206 10.802 5.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 10.970 12.018 6.478 1.00 0.00 H new ATOM 1030 N MET A 65 5.855 11.586 1.046 1.00 0.00 N ATOM 1031 CA MET A 65 5.801 12.701 0.107 1.00 0.00 C ATOM 1032 C MET A 65 4.476 12.692 -0.652 1.00 0.00 C ATOM 1033 O MET A 65 3.804 13.716 -0.772 1.00 0.00 O ATOM 1034 CB MET A 65 6.952 12.606 -0.898 1.00 0.00 C ATOM 1035 CG MET A 65 8.274 12.906 -0.188 1.00 0.00 C ATOM 1036 SD MET A 65 9.430 13.667 -1.355 1.00 0.00 S ATOM 1037 CE MET A 65 10.441 14.542 -0.135 1.00 0.00 C ATOM 0 H MET A 65 6.136 10.696 0.634 1.00 0.00 H new ATOM 0 HA MET A 65 5.889 13.627 0.674 1.00 0.00 H new ATOM 0 HB2 MET A 65 6.982 11.610 -1.340 1.00 0.00 H new ATOM 0 HB3 MET A 65 6.796 13.312 -1.714 1.00 0.00 H new ATOM 0 HG2 MET A 65 8.102 13.573 0.656 1.00 0.00 H new ATOM 0 HG3 MET A 65 8.700 11.987 0.214 1.00 0.00 H new ATOM 0 HE1 MET A 65 11.233 15.090 -0.645 1.00 0.00 H new ATOM 0 HE2 MET A 65 9.816 15.241 0.422 1.00 0.00 H new ATOM 0 HE3 MET A 65 10.883 13.823 0.554 1.00 0.00 H new ATOM 1047 N LEU A 66 4.110 11.518 -1.162 1.00 0.00 N ATOM 1048 CA LEU A 66 2.863 11.373 -1.910 1.00 0.00 C ATOM 1049 C LEU A 66 1.714 11.035 -0.963 1.00 0.00 C ATOM 1050 O LEU A 66 1.900 10.944 0.249 1.00 0.00 O ATOM 1051 CB LEU A 66 2.992 10.267 -2.957 1.00 0.00 C ATOM 1052 CG LEU A 66 3.864 10.620 -4.165 1.00 0.00 C ATOM 1053 CD1 LEU A 66 3.279 11.840 -4.878 1.00 0.00 C ATOM 1054 CD2 LEU A 66 5.284 10.941 -3.692 1.00 0.00 C ATOM 0 H LEU A 66 4.654 10.660 -1.072 1.00 0.00 H new ATOM 0 HA LEU A 66 2.656 12.319 -2.410 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.404 9.379 -2.477 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.995 10.004 -3.311 1.00 0.00 H new ATOM 0 HG LEU A 66 3.891 9.775 -4.853 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.900 12.091 -5.738 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.267 11.614 -5.215 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.252 12.685 -4.190 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.906 11.192 -4.551 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.256 11.786 -3.005 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.703 10.073 -3.183 1.00 0.00 H new ATOM 1066 N ARG A 67 0.522 10.859 -1.525 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.647 10.538 -0.708 1.00 0.00 C ATOM 1068 C ARG A 67 -1.554 9.540 -1.419 1.00 0.00 C ATOM 1069 O ARG A 67 -1.264 9.091 -2.528 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.446 11.805 -0.396 1.00 0.00 C ATOM 1071 CG ARG A 67 -1.789 12.527 -1.700 1.00 0.00 C ATOM 1072 CD ARG A 67 -2.910 13.536 -1.445 1.00 0.00 C ATOM 1073 NE ARG A 67 -2.463 14.582 -0.524 1.00 0.00 N ATOM 1074 CZ ARG A 67 -3.287 15.542 -0.081 1.00 0.00 C ATOM 1075 NH1 ARG A 67 -4.544 15.585 -0.455 1.00 0.00 N ATOM 1076 NH2 ARG A 67 -2.832 16.450 0.739 1.00 0.00 N ATOM 0 H ARG A 67 0.339 10.931 -2.526 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.288 10.094 0.220 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -2.359 11.549 0.141 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.868 12.461 0.254 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -0.908 13.037 -2.088 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.099 11.806 -2.456 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.224 13.984 -2.388 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.779 13.025 -1.030 1.00 0.00 H new ATOM 0 HE ARG A 67 -1.493 14.580 -0.209 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.910 14.880 -1.094 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -5.155 16.324 -0.106 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.857 16.425 1.037 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -3.452 17.184 1.081 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.658 9.194 -0.757 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.621 8.240 -1.311 1.00 0.00 C ATOM 1092 C HIS A 68 -4.068 8.659 -2.710 1.00 0.00 C ATOM 1093 O HIS A 68 -4.558 9.769 -2.917 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.854 8.141 -0.407 1.00 0.00 C ATOM 1095 CG HIS A 68 -4.660 7.036 0.596 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -4.055 7.013 1.829 1.00 0.00 N flip ATOM 1097 CD2 HIS A 68 -5.125 5.750 0.377 1.00 0.00 C flip ATOM 1098 CE1 HIS A 68 -4.142 5.732 2.367 1.00 0.00 C flip ATOM 1099 NE2 HIS A 68 -4.796 5.011 1.452 1.00 0.00 N flip ATOM 0 H HIS A 68 -2.908 9.559 0.162 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.126 7.271 -1.370 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.017 9.088 0.108 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.743 7.948 -1.008 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -5.655 5.403 -0.498 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -3.762 5.394 3.320 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -5.019 4.021 1.556 1.00 0.00 H new ATOM 1107 N CYS A 69 -3.894 7.752 -3.668 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.282 8.030 -5.051 1.00 0.00 C ATOM 1109 C CYS A 69 -5.788 8.331 -5.132 1.00 0.00 C ATOM 1110 O CYS A 69 -6.604 7.486 -4.762 1.00 0.00 O ATOM 1111 CB CYS A 69 -3.976 6.826 -5.944 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.228 6.387 -5.794 1.00 0.00 S ATOM 0 H CYS A 69 -3.491 6.827 -3.516 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.713 8.895 -5.393 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -4.600 5.980 -5.657 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.215 7.060 -6.981 1.00 0.00 H new