USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 368 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 13 CYS SG : rot 160:sc= -0.476 USER MOD Set 1.2: A 38 TYR OH : rot 160:sc= 1.28 USER MOD Set 2.1: A 22 TYR OH : rot 150:sc= 0.99 USER MOD Set 2.2: A 27 GLN : amide:sc= 1.34 X(o=2.3,f=2.1) USER MOD Single : A 15 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0369) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0.00942 USER MOD Single : A 31 ASN : amide:sc= 0.675 K(o=0.68,f=-9.3!) USER MOD Single : A 35 ASN : amide:sc= -0.0813 X(o=-0.081,f=-0.13) USER MOD Single : A 53 THR OG1 : rot 100:sc= 0.499 USER MOD ----------------------------------------------------------------- ATOM 162 N LEU A 11 -8.504 -1.035 6.329 1.00 0.00 N ATOM 163 CA LEU A 11 -7.873 -2.005 5.448 1.00 0.00 C ATOM 164 C LEU A 11 -7.232 -3.127 6.261 1.00 0.00 C ATOM 165 O LEU A 11 -6.404 -2.882 7.144 1.00 0.00 O ATOM 166 CB LEU A 11 -6.827 -1.318 4.566 1.00 0.00 C ATOM 167 CG LEU A 11 -7.389 -0.257 3.613 1.00 0.00 C ATOM 168 CD1 LEU A 11 -6.272 0.415 2.829 1.00 0.00 C ATOM 169 CD2 LEU A 11 -8.409 -0.874 2.665 1.00 0.00 C ATOM 0 HA LEU A 11 -8.638 -2.440 4.805 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.080 -0.851 5.208 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.312 -2.078 3.979 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.890 0.504 4.212 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.696 1.164 2.160 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.581 0.897 3.521 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.737 -0.333 2.244 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.796 -0.105 1.997 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.932 -1.659 2.078 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.230 -1.301 3.241 1.00 0.00 H new ATOM 181 N ALA A 12 -7.624 -4.356 5.959 1.00 0.00 N ATOM 182 CA ALA A 12 -7.130 -5.515 6.684 1.00 0.00 C ATOM 183 C ALA A 12 -6.574 -6.561 5.727 1.00 0.00 C ATOM 184 O ALA A 12 -6.943 -6.602 4.554 1.00 0.00 O ATOM 185 CB ALA A 12 -8.239 -6.116 7.533 1.00 0.00 C ATOM 0 H ALA A 12 -8.285 -4.576 5.214 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.321 -5.188 7.337 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.856 -6.983 8.071 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.593 -5.373 8.248 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.064 -6.423 6.890 1.00 0.00 H new ATOM 191 N CYS A 13 -5.687 -7.394 6.243 1.00 0.00 N ATOM 192 CA CYS A 13 -5.075 -8.464 5.470 1.00 0.00 C ATOM 193 C CYS A 13 -6.008 -9.669 5.404 1.00 0.00 C ATOM 194 O CYS A 13 -6.448 -10.168 6.438 1.00 0.00 O ATOM 195 CB CYS A 13 -3.742 -8.863 6.116 1.00 0.00 C ATOM 196 SG CYS A 13 -2.924 -10.285 5.355 1.00 0.00 S ATOM 0 H CYS A 13 -5.369 -7.349 7.211 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.893 -8.113 4.454 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.066 -8.009 6.077 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.917 -9.083 7.169 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.662 -10.279 5.668 1.00 0.00 H new ATOM 202 N PRO A 14 -6.308 -10.165 4.189 1.00 0.00 N ATOM 203 CA PRO A 14 -7.220 -11.308 3.991 1.00 0.00 C ATOM 204 C PRO A 14 -6.638 -12.639 4.479 1.00 0.00 C ATOM 205 O PRO A 14 -7.197 -13.707 4.219 1.00 0.00 O ATOM 206 CB PRO A 14 -7.424 -11.339 2.473 1.00 0.00 C ATOM 207 CG PRO A 14 -6.204 -10.691 1.914 1.00 0.00 C ATOM 208 CD PRO A 14 -5.805 -9.639 2.908 1.00 0.00 C ATOM 0 HA PRO A 14 -8.140 -11.187 4.563 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.532 -12.361 2.109 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.326 -10.800 2.184 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.405 -11.419 1.773 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.408 -10.249 0.939 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.725 -9.497 2.929 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.249 -8.673 2.669 1.00 0.00 H new ATOM 216 N LYS A 15 -5.513 -12.574 5.179 1.00 0.00 N ATOM 217 CA LYS A 15 -4.890 -13.765 5.730 1.00 0.00 C ATOM 218 C LYS A 15 -5.509 -14.105 7.085 1.00 0.00 C ATOM 219 O LYS A 15 -5.781 -15.269 7.381 1.00 0.00 O ATOM 220 CB LYS A 15 -3.383 -13.549 5.888 1.00 0.00 C ATOM 221 CG LYS A 15 -2.567 -14.826 5.793 1.00 0.00 C ATOM 222 CD LYS A 15 -2.528 -15.351 4.364 1.00 0.00 C ATOM 223 CE LYS A 15 -1.687 -16.610 4.245 1.00 0.00 C ATOM 224 NZ LYS A 15 -2.303 -17.764 4.948 1.00 0.00 N ATOM 0 H LYS A 15 -5.014 -11.707 5.378 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.059 -14.595 5.044 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.043 -12.854 5.121 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.192 -13.078 6.852 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.552 -14.638 6.142 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.995 -15.583 6.450 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.543 -15.559 4.026 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.125 -14.582 3.706 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.553 -16.857 3.192 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.695 -16.423 4.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.749 -18.623 4.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.314 -17.581 5.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.277 -17.897 4.609 1.00 0.00 H new ATOM 238 N ASP A 16 -5.739 -13.079 7.905 1.00 0.00 N ATOM 239 CA ASP A 16 -6.313 -13.282 9.237 1.00 0.00 C ATOM 240 C ASP A 16 -7.102 -12.052 9.699 1.00 0.00 C ATOM 241 O ASP A 16 -7.463 -11.935 10.869 1.00 0.00 O ATOM 242 CB ASP A 16 -5.201 -13.611 10.246 1.00 0.00 C ATOM 243 CG ASP A 16 -5.741 -13.999 11.610 1.00 0.00 C ATOM 244 OD1 ASP A 16 -6.455 -15.017 11.706 1.00 0.00 O ATOM 245 OD2 ASP A 16 -5.457 -13.280 12.596 1.00 0.00 O ATOM 0 H ASP A 16 -5.539 -12.106 7.674 1.00 0.00 H new ATOM 0 HA ASP A 16 -7.006 -14.121 9.181 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.592 -14.427 9.856 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -4.546 -12.747 10.352 1.00 0.00 H new ATOM 250 N LYS A 17 -7.371 -11.136 8.769 1.00 0.00 N ATOM 251 CA LYS A 17 -8.129 -9.916 9.065 1.00 0.00 C ATOM 252 C LYS A 17 -7.347 -9.022 10.030 1.00 0.00 C ATOM 253 O LYS A 17 -7.915 -8.300 10.851 1.00 0.00 O ATOM 254 CB LYS A 17 -9.518 -10.277 9.615 1.00 0.00 C ATOM 255 CG LYS A 17 -10.496 -9.110 9.675 1.00 0.00 C ATOM 256 CD LYS A 17 -11.896 -9.592 10.023 1.00 0.00 C ATOM 257 CE LYS A 17 -12.872 -8.438 10.183 1.00 0.00 C ATOM 258 NZ LYS A 17 -14.271 -8.922 10.338 1.00 0.00 N ATOM 0 H LYS A 17 -7.074 -11.215 7.797 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.274 -9.351 8.144 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.948 -11.063 8.994 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.402 -10.690 10.617 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.161 -8.387 10.419 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.513 -8.595 8.715 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -12.253 -10.263 9.242 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.862 -10.169 10.947 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.594 -7.843 11.053 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.807 -7.783 9.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.910 -8.108 10.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.544 -9.469 9.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.338 -9.527 11.181 1.00 0.00 H new ATOM 272 N GLY A 18 -6.027 -9.067 9.905 1.00 0.00 N ATOM 273 CA GLY A 18 -5.174 -8.207 10.696 1.00 0.00 C ATOM 274 C GLY A 18 -4.975 -6.860 10.027 1.00 0.00 C ATOM 275 O GLY A 18 -4.963 -6.789 8.795 1.00 0.00 O ATOM 0 H GLY A 18 -5.531 -9.688 9.266 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.614 -8.064 11.683 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.207 -8.688 10.845 1.00 0.00 H new ATOM 279 N PRO A 19 -4.801 -5.782 10.807 1.00 0.00 N ATOM 280 CA PRO A 19 -4.694 -4.419 10.268 1.00 0.00 C ATOM 281 C PRO A 19 -3.484 -4.231 9.354 1.00 0.00 C ATOM 282 O PRO A 19 -2.418 -4.813 9.580 1.00 0.00 O ATOM 283 CB PRO A 19 -4.554 -3.544 11.518 1.00 0.00 C ATOM 284 CG PRO A 19 -4.078 -4.467 12.586 1.00 0.00 C ATOM 285 CD PRO A 19 -4.685 -5.803 12.276 1.00 0.00 C ATOM 0 HA PRO A 19 -5.555 -4.171 9.647 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.845 -2.732 11.354 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.506 -3.086 11.788 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.990 -4.525 12.595 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.387 -4.117 13.571 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.054 -6.623 12.619 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.656 -5.926 12.756 1.00 0.00 H new ATOM 293 N LEU A 20 -3.665 -3.429 8.315 1.00 0.00 N ATOM 294 CA LEU A 20 -2.583 -3.102 7.401 1.00 0.00 C ATOM 295 C LEU A 20 -2.007 -1.731 7.734 1.00 0.00 C ATOM 296 O LEU A 20 -2.746 -0.762 7.912 1.00 0.00 O ATOM 297 CB LEU A 20 -3.079 -3.130 5.954 1.00 0.00 C ATOM 298 CG LEU A 20 -3.516 -4.504 5.444 1.00 0.00 C ATOM 299 CD1 LEU A 20 -4.091 -4.393 4.044 1.00 0.00 C ATOM 300 CD2 LEU A 20 -2.346 -5.474 5.460 1.00 0.00 C ATOM 0 H LEU A 20 -4.557 -2.991 8.084 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.797 -3.849 7.513 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.919 -2.441 5.861 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.286 -2.755 5.307 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.292 -4.886 6.107 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.397 -5.380 3.697 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.955 -3.729 4.057 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.334 -3.990 3.371 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.675 -6.447 5.094 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.550 -5.095 4.819 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.973 -5.577 6.479 1.00 0.00 H new ATOM 312 N ARG A 21 -0.692 -1.663 7.832 1.00 0.00 N ATOM 313 CA ARG A 21 -0.010 -0.418 8.127 1.00 0.00 C ATOM 314 C ARG A 21 0.431 0.232 6.819 1.00 0.00 C ATOM 315 O ARG A 21 1.159 -0.373 6.030 1.00 0.00 O ATOM 316 CB ARG A 21 1.182 -0.690 9.054 1.00 0.00 C ATOM 317 CG ARG A 21 1.868 0.559 9.580 1.00 0.00 C ATOM 318 CD ARG A 21 2.869 0.219 10.679 1.00 0.00 C ATOM 319 NE ARG A 21 3.583 1.403 11.160 1.00 0.00 N ATOM 320 CZ ARG A 21 3.987 1.584 12.422 1.00 0.00 C ATOM 321 NH1 ARG A 21 3.721 0.676 13.359 1.00 0.00 N ATOM 322 NH2 ARG A 21 4.661 2.685 12.742 1.00 0.00 N ATOM 0 H ARG A 21 -0.071 -2.463 7.710 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.681 0.269 8.642 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.839 -1.285 9.901 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.914 -1.292 8.516 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.380 1.067 8.763 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.121 1.252 9.967 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.346 -0.252 11.512 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.588 -0.509 10.302 1.00 0.00 H new ATOM 0 HE ARG A 21 3.786 2.141 10.486 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.204 -0.169 13.118 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.035 0.826 14.318 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.866 3.383 12.027 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.973 2.831 13.702 1.00 0.00 H new ATOM 336 N TYR A 22 -0.033 1.449 6.583 1.00 0.00 N ATOM 337 CA TYR A 22 0.208 2.127 5.318 1.00 0.00 C ATOM 338 C TYR A 22 1.545 2.850 5.336 1.00 0.00 C ATOM 339 O TYR A 22 1.833 3.633 6.244 1.00 0.00 O ATOM 340 CB TYR A 22 -0.925 3.119 5.033 1.00 0.00 C ATOM 341 CG TYR A 22 -0.835 3.801 3.684 1.00 0.00 C ATOM 342 CD1 TYR A 22 -1.267 3.158 2.533 1.00 0.00 C ATOM 343 CD2 TYR A 22 -0.334 5.092 3.566 1.00 0.00 C ATOM 344 CE1 TYR A 22 -1.192 3.774 1.301 1.00 0.00 C ATOM 345 CE2 TYR A 22 -0.258 5.716 2.335 1.00 0.00 C ATOM 346 CZ TYR A 22 -0.693 5.054 1.207 1.00 0.00 C ATOM 347 OH TYR A 22 -0.623 5.670 -0.024 1.00 0.00 O ATOM 0 H TYR A 22 -0.580 1.989 7.253 1.00 0.00 H new ATOM 0 HA TYR A 22 0.237 1.379 4.526 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.877 2.592 5.097 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.929 3.881 5.812 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.669 2.158 2.603 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.001 5.615 4.449 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.523 3.255 0.414 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.140 6.717 2.257 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.716 6.639 0.089 1.00 0.00 H new ATOM 357 N LEU A 23 2.366 2.572 4.336 1.00 0.00 N ATOM 358 CA LEU A 23 3.659 3.223 4.210 1.00 0.00 C ATOM 359 C LEU A 23 3.647 4.238 3.073 1.00 0.00 C ATOM 360 O LEU A 23 3.546 3.870 1.899 1.00 0.00 O ATOM 361 CB LEU A 23 4.775 2.194 3.975 1.00 0.00 C ATOM 362 CG LEU A 23 5.347 1.518 5.228 1.00 0.00 C ATOM 363 CD1 LEU A 23 5.891 2.557 6.198 1.00 0.00 C ATOM 364 CD2 LEU A 23 4.305 0.642 5.912 1.00 0.00 C ATOM 0 H LEU A 23 2.159 1.898 3.599 1.00 0.00 H new ATOM 0 HA LEU A 23 3.856 3.744 5.147 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.392 1.418 3.312 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.592 2.688 3.449 1.00 0.00 H new ATOM 0 HG LEU A 23 6.168 0.874 4.911 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.292 2.057 7.080 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.683 3.128 5.713 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.088 3.231 6.497 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.743 0.178 6.796 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.453 1.254 6.208 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.972 -0.134 5.222 1.00 0.00 H new ATOM 376 N GLU A 24 3.752 5.517 3.431 1.00 0.00 N ATOM 377 CA GLU A 24 3.868 6.597 2.449 1.00 0.00 C ATOM 378 C GLU A 24 5.164 6.472 1.649 1.00 0.00 C ATOM 379 O GLU A 24 5.344 7.135 0.630 1.00 0.00 O ATOM 380 CB GLU A 24 3.823 7.960 3.148 1.00 0.00 C ATOM 381 CG GLU A 24 2.417 8.499 3.368 1.00 0.00 C ATOM 382 CD GLU A 24 1.840 9.138 2.119 1.00 0.00 C ATOM 383 OE1 GLU A 24 1.888 8.509 1.043 1.00 0.00 O ATOM 384 OE2 GLU A 24 1.335 10.277 2.210 1.00 0.00 O ATOM 0 H GLU A 24 3.759 5.833 4.401 1.00 0.00 H new ATOM 0 HA GLU A 24 3.026 6.517 1.762 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.324 7.878 4.112 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.388 8.679 2.555 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.766 7.687 3.691 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.434 9.233 4.173 1.00 0.00 H new ATOM 391 N SER A 25 6.056 5.617 2.126 1.00 0.00 N ATOM 392 CA SER A 25 7.342 5.395 1.490 1.00 0.00 C ATOM 393 C SER A 25 7.180 4.813 0.083 1.00 0.00 C ATOM 394 O SER A 25 7.779 5.307 -0.874 1.00 0.00 O ATOM 395 CB SER A 25 8.166 4.445 2.358 1.00 0.00 C ATOM 396 OG SER A 25 8.014 4.770 3.731 1.00 0.00 O ATOM 0 H SER A 25 5.907 5.058 2.966 1.00 0.00 H new ATOM 0 HA SER A 25 7.853 6.353 1.392 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.849 3.417 2.184 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.218 4.506 2.078 1.00 0.00 H new ATOM 0 HG SER A 25 8.546 4.152 4.274 1.00 0.00 H new ATOM 402 N GLU A 26 6.351 3.778 -0.045 1.00 0.00 N ATOM 403 CA GLU A 26 6.218 3.058 -1.313 1.00 0.00 C ATOM 404 C GLU A 26 4.762 2.845 -1.724 1.00 0.00 C ATOM 405 O GLU A 26 4.503 2.142 -2.701 1.00 0.00 O ATOM 406 CB GLU A 26 6.924 1.700 -1.224 1.00 0.00 C ATOM 407 CG GLU A 26 8.424 1.768 -1.444 1.00 0.00 C ATOM 408 CD GLU A 26 8.787 2.034 -2.891 1.00 0.00 C ATOM 409 OE1 GLU A 26 8.902 3.213 -3.279 1.00 0.00 O ATOM 410 OE2 GLU A 26 8.953 1.060 -3.654 1.00 0.00 O ATOM 0 H GLU A 26 5.764 3.420 0.708 1.00 0.00 H new ATOM 0 HA GLU A 26 6.686 3.680 -2.076 1.00 0.00 H new ATOM 0 HB2 GLU A 26 6.730 1.265 -0.243 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.489 1.027 -1.963 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.845 2.554 -0.817 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.878 0.829 -1.126 1.00 0.00 H new ATOM 417 N GLN A 27 3.820 3.452 -0.993 1.00 0.00 N ATOM 418 CA GLN A 27 2.388 3.287 -1.287 1.00 0.00 C ATOM 419 C GLN A 27 1.964 1.831 -1.119 1.00 0.00 C ATOM 420 O GLN A 27 1.166 1.308 -1.896 1.00 0.00 O ATOM 421 CB GLN A 27 2.062 3.771 -2.709 1.00 0.00 C ATOM 422 CG GLN A 27 1.569 5.208 -2.785 1.00 0.00 C ATOM 423 CD GLN A 27 2.381 6.171 -1.949 1.00 0.00 C ATOM 424 OE1 GLN A 27 3.391 6.710 -2.400 1.00 0.00 O ATOM 425 NE2 GLN A 27 1.930 6.413 -0.731 1.00 0.00 N ATOM 0 H GLN A 27 4.020 4.059 -0.198 1.00 0.00 H new ATOM 0 HA GLN A 27 1.830 3.896 -0.576 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.954 3.673 -3.327 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.304 3.116 -3.138 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.589 5.536 -3.824 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.529 5.244 -2.459 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.088 5.944 -0.396 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.424 7.069 -0.125 1.00 0.00 H new ATOM 434 N LEU A 28 2.475 1.192 -0.078 1.00 0.00 N ATOM 435 CA LEU A 28 2.197 -0.215 0.158 1.00 0.00 C ATOM 436 C LEU A 28 1.471 -0.409 1.482 1.00 0.00 C ATOM 437 O LEU A 28 1.538 0.441 2.375 1.00 0.00 O ATOM 438 CB LEU A 28 3.497 -1.028 0.159 1.00 0.00 C ATOM 439 CG LEU A 28 4.298 -0.993 -1.143 1.00 0.00 C ATOM 440 CD1 LEU A 28 5.588 -1.782 -0.991 1.00 0.00 C ATOM 441 CD2 LEU A 28 3.469 -1.538 -2.296 1.00 0.00 C ATOM 0 H LEU A 28 3.084 1.626 0.616 1.00 0.00 H new ATOM 0 HA LEU A 28 1.556 -0.569 -0.649 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.133 -0.663 0.966 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.255 -2.066 0.388 1.00 0.00 H new ATOM 0 HG LEU A 28 4.551 0.043 -1.366 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.148 -1.748 -1.926 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.189 -1.347 -0.192 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.354 -2.818 -0.746 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.056 -1.505 -3.214 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.184 -2.569 -2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.571 -0.931 -2.417 1.00 0.00 H new ATOM 453 N LEU A 29 0.778 -1.533 1.597 1.00 0.00 N ATOM 454 CA LEU A 29 0.082 -1.891 2.825 1.00 0.00 C ATOM 455 C LEU A 29 0.790 -3.064 3.483 1.00 0.00 C ATOM 456 O LEU A 29 0.765 -4.178 2.963 1.00 0.00 O ATOM 457 CB LEU A 29 -1.368 -2.273 2.521 1.00 0.00 C ATOM 458 CG LEU A 29 -2.236 -1.143 1.970 1.00 0.00 C ATOM 459 CD1 LEU A 29 -3.560 -1.690 1.468 1.00 0.00 C ATOM 460 CD2 LEU A 29 -2.472 -0.087 3.036 1.00 0.00 C ATOM 0 H LEU A 29 0.682 -2.218 0.848 1.00 0.00 H new ATOM 0 HA LEU A 29 0.086 -1.034 3.498 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.368 -3.093 1.803 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.827 -2.650 3.435 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.711 -0.681 1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.167 -0.873 1.079 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.377 -2.416 0.675 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.088 -2.175 2.289 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.092 0.711 2.627 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.978 -0.538 3.890 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.516 0.325 3.358 1.00 0.00 H new ATOM 472 N VAL A 30 1.425 -2.815 4.617 1.00 0.00 N ATOM 473 CA VAL A 30 2.222 -3.838 5.274 1.00 0.00 C ATOM 474 C VAL A 30 1.558 -4.287 6.566 1.00 0.00 C ATOM 475 O VAL A 30 1.315 -3.484 7.463 1.00 0.00 O ATOM 476 CB VAL A 30 3.650 -3.329 5.580 1.00 0.00 C ATOM 477 CG1 VAL A 30 4.497 -4.427 6.206 1.00 0.00 C ATOM 478 CG2 VAL A 30 4.316 -2.794 4.317 1.00 0.00 C ATOM 0 H VAL A 30 1.404 -1.917 5.100 1.00 0.00 H new ATOM 0 HA VAL A 30 2.293 -4.684 4.591 1.00 0.00 H new ATOM 0 HB VAL A 30 3.568 -2.512 6.297 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.496 -4.043 6.411 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.036 -4.756 7.137 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.566 -5.270 5.518 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.319 -2.441 4.556 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.378 -3.589 3.574 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.727 -1.969 3.917 1.00 0.00 H new ATOM 488 N ASN A 31 1.252 -5.570 6.653 1.00 0.00 N ATOM 489 CA ASN A 31 0.668 -6.126 7.863 1.00 0.00 C ATOM 490 C ASN A 31 1.729 -6.214 8.949 1.00 0.00 C ATOM 491 O ASN A 31 2.735 -6.905 8.792 1.00 0.00 O ATOM 492 CB ASN A 31 0.060 -7.501 7.594 1.00 0.00 C ATOM 493 CG ASN A 31 -0.602 -8.084 8.827 1.00 0.00 C ATOM 494 OD1 ASN A 31 0.032 -8.781 9.613 1.00 0.00 O ATOM 495 ND2 ASN A 31 -1.878 -7.791 9.011 1.00 0.00 N ATOM 0 H ASN A 31 1.397 -6.245 5.903 1.00 0.00 H new ATOM 0 HA ASN A 31 -0.133 -5.468 8.199 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.674 -7.421 6.792 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.839 -8.180 7.246 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -2.370 -8.148 9.830 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -2.370 -7.208 8.334 1.00 0.00 H new ATOM 502 N GLU A 32 1.490 -5.518 10.054 1.00 0.00 N ATOM 503 CA GLU A 32 2.494 -5.354 11.103 1.00 0.00 C ATOM 504 C GLU A 32 2.804 -6.679 11.811 1.00 0.00 C ATOM 505 O GLU A 32 3.849 -6.824 12.444 1.00 0.00 O ATOM 506 CB GLU A 32 2.008 -4.312 12.112 1.00 0.00 C ATOM 507 CG GLU A 32 3.099 -3.766 13.019 1.00 0.00 C ATOM 508 CD GLU A 32 2.570 -2.750 14.007 1.00 0.00 C ATOM 509 OE1 GLU A 32 2.339 -1.589 13.609 1.00 0.00 O ATOM 510 OE2 GLU A 32 2.371 -3.111 15.185 1.00 0.00 O ATOM 0 H GLU A 32 0.603 -5.054 10.249 1.00 0.00 H new ATOM 0 HA GLU A 32 3.419 -5.014 10.638 1.00 0.00 H new ATOM 0 HB2 GLU A 32 1.553 -3.483 11.570 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.227 -4.757 12.729 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.563 -4.590 13.562 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.878 -3.306 12.411 1.00 0.00 H new ATOM 517 N ARG A 33 1.903 -7.644 11.692 1.00 0.00 N ATOM 518 CA ARG A 33 2.081 -8.937 12.347 1.00 0.00 C ATOM 519 C ARG A 33 2.856 -9.905 11.453 1.00 0.00 C ATOM 520 O ARG A 33 3.858 -10.487 11.869 1.00 0.00 O ATOM 521 CB ARG A 33 0.722 -9.545 12.711 1.00 0.00 C ATOM 522 CG ARG A 33 -0.037 -8.786 13.792 1.00 0.00 C ATOM 523 CD ARG A 33 -1.386 -9.430 14.075 1.00 0.00 C ATOM 524 NE ARG A 33 -2.083 -8.799 15.200 1.00 0.00 N ATOM 525 CZ ARG A 33 -3.327 -9.104 15.572 1.00 0.00 C ATOM 526 NH1 ARG A 33 -4.040 -9.971 14.863 1.00 0.00 N ATOM 527 NH2 ARG A 33 -3.869 -8.528 16.640 1.00 0.00 N ATOM 0 H ARG A 33 1.043 -7.559 11.150 1.00 0.00 H new ATOM 0 HA ARG A 33 2.655 -8.772 13.258 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.105 -9.589 11.813 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.874 -10.572 13.044 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.556 -8.761 14.706 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.183 -7.752 13.479 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.010 -9.367 13.183 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.242 -10.489 14.289 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.586 -8.083 15.730 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.637 -10.405 14.033 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.991 -10.203 15.149 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.333 -7.849 17.180 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.821 -8.765 16.920 1.00 0.00 H new ATOM 541 N LEU A 34 2.390 -10.063 10.221 1.00 0.00 N ATOM 542 CA LEU A 34 2.955 -11.050 9.306 1.00 0.00 C ATOM 543 C LEU A 34 4.183 -10.511 8.575 1.00 0.00 C ATOM 544 O LEU A 34 4.989 -11.288 8.059 1.00 0.00 O ATOM 545 CB LEU A 34 1.897 -11.480 8.290 1.00 0.00 C ATOM 546 CG LEU A 34 0.623 -12.082 8.888 1.00 0.00 C ATOM 547 CD1 LEU A 34 -0.390 -12.374 7.794 1.00 0.00 C ATOM 548 CD2 LEU A 34 0.943 -13.348 9.668 1.00 0.00 C ATOM 0 H LEU A 34 1.620 -9.520 9.830 1.00 0.00 H new ATOM 0 HA LEU A 34 3.271 -11.908 9.899 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.622 -10.614 7.688 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.342 -12.210 7.614 1.00 0.00 H new ATOM 0 HG LEU A 34 0.190 -11.356 9.576 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.290 -12.802 8.236 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.644 -11.449 7.277 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.036 -13.082 7.083 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.024 -13.760 10.085 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.400 -14.080 9.002 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.635 -13.112 10.477 1.00 0.00 H new ATOM 560 N ASN A 35 4.318 -9.184 8.535 1.00 0.00 N ATOM 561 CA ASN A 35 5.421 -8.526 7.825 1.00 0.00 C ATOM 562 C ASN A 35 5.285 -8.770 6.318 1.00 0.00 C ATOM 563 O ASN A 35 6.262 -8.941 5.594 1.00 0.00 O ATOM 564 CB ASN A 35 6.781 -9.016 8.365 1.00 0.00 C ATOM 565 CG ASN A 35 7.949 -8.137 7.948 1.00 0.00 C ATOM 566 OD1 ASN A 35 8.242 -7.126 8.589 1.00 0.00 O ATOM 567 ND2 ASN A 35 8.655 -8.540 6.909 1.00 0.00 N ATOM 0 H ASN A 35 3.672 -8.538 8.989 1.00 0.00 H new ATOM 0 HA ASN A 35 5.373 -7.451 7.999 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.738 -9.057 9.453 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.958 -10.033 8.014 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.474 -8.009 6.612 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.382 -9.382 6.403 1.00 0.00 H new ATOM 574 N LEU A 36 4.044 -8.749 5.849 1.00 0.00 N ATOM 575 CA LEU A 36 3.749 -8.957 4.438 1.00 0.00 C ATOM 576 C LEU A 36 3.094 -7.712 3.865 1.00 0.00 C ATOM 577 O LEU A 36 2.345 -7.024 4.563 1.00 0.00 O ATOM 578 CB LEU A 36 2.827 -10.166 4.255 1.00 0.00 C ATOM 579 CG LEU A 36 3.413 -11.509 4.700 1.00 0.00 C ATOM 580 CD1 LEU A 36 2.402 -12.628 4.500 1.00 0.00 C ATOM 581 CD2 LEU A 36 4.693 -11.812 3.938 1.00 0.00 C ATOM 0 H LEU A 36 3.221 -8.589 6.430 1.00 0.00 H new ATOM 0 HA LEU A 36 4.682 -9.151 3.908 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.907 -9.988 4.811 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.554 -10.238 3.202 1.00 0.00 H new ATOM 0 HG LEU A 36 3.649 -11.442 5.762 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.838 -13.574 4.822 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.509 -12.421 5.089 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.134 -12.692 3.445 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.095 -12.770 4.268 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.479 -11.857 2.870 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.425 -11.027 4.129 1.00 0.00 H new ATOM 593 N ALA A 37 3.363 -7.427 2.600 1.00 0.00 N ATOM 594 CA ALA A 37 2.920 -6.184 1.994 1.00 0.00 C ATOM 595 C ALA A 37 2.055 -6.425 0.769 1.00 0.00 C ATOM 596 O ALA A 37 2.333 -7.306 -0.051 1.00 0.00 O ATOM 597 CB ALA A 37 4.121 -5.327 1.629 1.00 0.00 C ATOM 0 H ALA A 37 3.886 -8.040 1.975 1.00 0.00 H new ATOM 0 HA ALA A 37 2.308 -5.659 2.727 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.780 -4.397 1.175 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.695 -5.103 2.528 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.751 -5.866 0.922 1.00 0.00 H new ATOM 603 N TYR A 38 0.995 -5.637 0.668 1.00 0.00 N ATOM 604 CA TYR A 38 0.132 -5.643 -0.497 1.00 0.00 C ATOM 605 C TYR A 38 0.362 -4.379 -1.309 1.00 0.00 C ATOM 606 O TYR A 38 0.698 -3.329 -0.757 1.00 0.00 O ATOM 607 CB TYR A 38 -1.338 -5.747 -0.086 1.00 0.00 C ATOM 608 CG TYR A 38 -1.689 -7.060 0.576 1.00 0.00 C ATOM 609 CD1 TYR A 38 -2.033 -8.172 -0.184 1.00 0.00 C ATOM 610 CD2 TYR A 38 -1.675 -7.186 1.957 1.00 0.00 C ATOM 611 CE1 TYR A 38 -2.354 -9.374 0.418 1.00 0.00 C ATOM 612 CE2 TYR A 38 -1.992 -8.384 2.565 1.00 0.00 C ATOM 613 CZ TYR A 38 -2.332 -9.474 1.792 1.00 0.00 C ATOM 614 OH TYR A 38 -2.652 -10.668 2.398 1.00 0.00 O ATOM 0 H TYR A 38 0.712 -4.977 1.392 1.00 0.00 H new ATOM 0 HA TYR A 38 0.375 -6.513 -1.107 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.575 -4.931 0.597 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.964 -5.616 -0.969 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -2.050 -8.096 -1.261 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.412 -6.334 2.566 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -2.620 -10.230 -0.185 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.974 -8.467 3.642 1.00 0.00 H new ATOM 0 HH TYR A 38 -2.292 -10.679 3.310 1.00 0.00 H new ATOM 624 N ARG A 39 0.181 -4.480 -2.614 1.00 0.00 N ATOM 625 CA ARG A 39 0.501 -3.383 -3.514 1.00 0.00 C ATOM 626 C ARG A 39 -0.763 -2.635 -3.914 1.00 0.00 C ATOM 627 O ARG A 39 -1.817 -3.237 -4.101 1.00 0.00 O ATOM 628 CB ARG A 39 1.221 -3.924 -4.753 1.00 0.00 C ATOM 629 CG ARG A 39 2.377 -4.841 -4.403 1.00 0.00 C ATOM 630 CD ARG A 39 3.090 -5.365 -5.638 1.00 0.00 C ATOM 631 NE ARG A 39 4.044 -6.423 -5.295 1.00 0.00 N ATOM 632 CZ ARG A 39 5.355 -6.363 -5.537 1.00 0.00 C ATOM 633 NH1 ARG A 39 5.878 -5.306 -6.150 1.00 0.00 N ATOM 634 NH2 ARG A 39 6.141 -7.364 -5.160 1.00 0.00 N ATOM 0 H ARG A 39 -0.187 -5.312 -3.076 1.00 0.00 H new ATOM 0 HA ARG A 39 1.160 -2.683 -3.000 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.508 -4.465 -5.375 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.592 -3.088 -5.347 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.088 -4.303 -3.776 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.007 -5.681 -3.816 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.357 -5.749 -6.348 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.614 -4.547 -6.132 1.00 0.00 H new ATOM 0 HE ARG A 39 3.682 -7.261 -4.841 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.277 -4.534 -6.438 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.881 -5.266 -6.332 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.742 -8.175 -4.687 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.144 -7.322 -5.343 1.00 0.00 H new ATOM 648 N ILE A 40 -0.664 -1.321 -4.019 1.00 0.00 N ATOM 649 CA ILE A 40 -1.798 -0.505 -4.431 1.00 0.00 C ATOM 650 C ILE A 40 -1.546 0.064 -5.821 1.00 0.00 C ATOM 651 O ILE A 40 -0.446 0.537 -6.114 1.00 0.00 O ATOM 652 CB ILE A 40 -2.059 0.648 -3.437 1.00 0.00 C ATOM 653 CG1 ILE A 40 -2.218 0.098 -2.018 1.00 0.00 C ATOM 654 CG2 ILE A 40 -3.299 1.433 -3.844 1.00 0.00 C ATOM 655 CD1 ILE A 40 -2.386 1.170 -0.966 1.00 0.00 C ATOM 0 H ILE A 40 0.188 -0.795 -3.825 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.681 -1.143 -4.447 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.203 1.323 -3.456 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -3.083 -0.565 -1.990 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.345 -0.506 -1.772 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -3.468 2.241 -3.132 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -3.154 1.851 -4.840 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.164 0.769 -3.851 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -2.493 0.705 0.014 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.511 1.820 -0.966 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.276 1.760 -1.186 1.00 0.00 H new ATOM 667 N ASP A 41 -2.549 -0.009 -6.685 1.00 0.00 N ATOM 668 CA ASP A 41 -2.417 0.483 -8.046 1.00 0.00 C ATOM 669 C ASP A 41 -3.545 1.455 -8.372 1.00 0.00 C ATOM 670 O ASP A 41 -4.653 1.044 -8.717 1.00 0.00 O ATOM 671 CB ASP A 41 -2.412 -0.691 -9.034 1.00 0.00 C ATOM 672 CG ASP A 41 -2.047 -0.271 -10.443 1.00 0.00 C ATOM 673 OD1 ASP A 41 -0.840 -0.254 -10.767 1.00 0.00 O ATOM 674 OD2 ASP A 41 -2.961 0.029 -11.243 1.00 0.00 O ATOM 0 H ASP A 41 -3.463 -0.405 -6.466 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.470 1.016 -8.136 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.705 -1.446 -8.690 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.397 -1.157 -9.042 1.00 0.00 H new ATOM 679 N ASP A 42 -3.257 2.745 -8.203 1.00 0.00 N ATOM 680 CA ASP A 42 -4.203 3.827 -8.498 1.00 0.00 C ATOM 681 C ASP A 42 -5.557 3.605 -7.817 1.00 0.00 C ATOM 682 O ASP A 42 -6.543 3.235 -8.460 1.00 0.00 O ATOM 683 CB ASP A 42 -4.375 4.006 -10.014 1.00 0.00 C ATOM 684 CG ASP A 42 -5.322 5.141 -10.374 1.00 0.00 C ATOM 685 OD1 ASP A 42 -5.285 6.197 -9.705 1.00 0.00 O ATOM 686 OD2 ASP A 42 -6.094 4.988 -11.348 1.00 0.00 O ATOM 0 H ASP A 42 -2.356 3.073 -7.856 1.00 0.00 H new ATOM 0 HA ASP A 42 -3.782 4.745 -8.089 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.401 4.196 -10.465 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.750 3.077 -10.444 1.00 0.00 H new ATOM 691 N GLY A 43 -5.583 3.785 -6.501 1.00 0.00 N ATOM 692 CA GLY A 43 -6.828 3.711 -5.753 1.00 0.00 C ATOM 693 C GLY A 43 -7.304 2.289 -5.505 1.00 0.00 C ATOM 694 O GLY A 43 -8.182 2.061 -4.668 1.00 0.00 O ATOM 0 H GLY A 43 -4.758 3.982 -5.934 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -6.697 4.214 -4.795 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -7.601 4.255 -6.296 1.00 0.00 H new ATOM 698 N ILE A 44 -6.741 1.334 -6.226 1.00 0.00 N ATOM 699 CA ILE A 44 -7.161 -0.053 -6.114 1.00 0.00 C ATOM 700 C ILE A 44 -6.097 -0.879 -5.405 1.00 0.00 C ATOM 701 O ILE A 44 -4.993 -1.063 -5.920 1.00 0.00 O ATOM 702 CB ILE A 44 -7.450 -0.665 -7.502 1.00 0.00 C ATOM 703 CG1 ILE A 44 -8.502 0.170 -8.238 1.00 0.00 C ATOM 704 CG2 ILE A 44 -7.915 -2.107 -7.361 1.00 0.00 C ATOM 705 CD1 ILE A 44 -8.786 -0.304 -9.646 1.00 0.00 C ATOM 0 H ILE A 44 -5.990 1.494 -6.897 1.00 0.00 H new ATOM 0 HA ILE A 44 -8.080 -0.071 -5.528 1.00 0.00 H new ATOM 0 HB ILE A 44 -6.530 -0.658 -8.086 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -9.430 0.154 -7.666 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -8.168 1.207 -8.275 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -8.114 -2.523 -8.348 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -7.138 -2.693 -6.870 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -8.826 -2.139 -6.763 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -9.541 0.338 -10.101 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -7.870 -0.261 -10.236 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -9.152 -1.330 -9.618 1.00 0.00 H new ATOM 717 N PRO A 45 -6.407 -1.359 -4.194 1.00 0.00 N ATOM 718 CA PRO A 45 -5.503 -2.198 -3.418 1.00 0.00 C ATOM 719 C PRO A 45 -5.518 -3.645 -3.899 1.00 0.00 C ATOM 720 O PRO A 45 -6.563 -4.303 -3.889 1.00 0.00 O ATOM 721 CB PRO A 45 -6.054 -2.103 -1.983 1.00 0.00 C ATOM 722 CG PRO A 45 -7.207 -1.147 -2.042 1.00 0.00 C ATOM 723 CD PRO A 45 -7.659 -1.120 -3.472 1.00 0.00 C ATOM 0 HA PRO A 45 -4.467 -1.871 -3.506 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -6.376 -3.080 -1.624 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -5.288 -1.747 -1.294 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -8.014 -1.471 -1.385 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -6.905 -0.153 -1.711 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -8.402 -1.890 -3.679 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -8.108 -0.163 -3.740 1.00 0.00 H new ATOM 731 N VAL A 46 -4.364 -4.128 -4.334 1.00 0.00 N ATOM 732 CA VAL A 46 -4.213 -5.511 -4.756 1.00 0.00 C ATOM 733 C VAL A 46 -4.109 -6.410 -3.532 1.00 0.00 C ATOM 734 O VAL A 46 -3.039 -6.556 -2.942 1.00 0.00 O ATOM 735 CB VAL A 46 -2.965 -5.691 -5.650 1.00 0.00 C ATOM 736 CG1 VAL A 46 -2.799 -7.138 -6.089 1.00 0.00 C ATOM 737 CG2 VAL A 46 -3.042 -4.775 -6.862 1.00 0.00 C ATOM 0 H VAL A 46 -3.510 -3.575 -4.404 1.00 0.00 H new ATOM 0 HA VAL A 46 -5.089 -5.788 -5.342 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.091 -5.420 -5.058 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.912 -7.229 -6.716 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.689 -7.774 -5.211 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.677 -7.449 -6.655 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.155 -4.915 -7.481 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -3.932 -5.015 -7.444 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -3.094 -3.738 -6.531 1.00 0.00 H new ATOM 747 N LEU A 47 -5.231 -6.998 -3.143 1.00 0.00 N ATOM 748 CA LEU A 47 -5.297 -7.779 -1.913 1.00 0.00 C ATOM 749 C LEU A 47 -5.339 -9.270 -2.208 1.00 0.00 C ATOM 750 O LEU A 47 -6.022 -10.033 -1.527 1.00 0.00 O ATOM 751 CB LEU A 47 -6.523 -7.370 -1.088 1.00 0.00 C ATOM 752 CG LEU A 47 -6.532 -5.920 -0.597 1.00 0.00 C ATOM 753 CD1 LEU A 47 -7.810 -5.625 0.175 1.00 0.00 C ATOM 754 CD2 LEU A 47 -5.308 -5.638 0.266 1.00 0.00 C ATOM 0 H LEU A 47 -6.109 -6.950 -3.660 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.395 -7.573 -1.337 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.416 -7.537 -1.690 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.593 -8.029 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 47 -6.497 -5.264 -1.466 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.798 -4.590 0.516 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -8.672 -5.784 -0.473 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -7.877 -6.290 1.036 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -5.333 -4.602 0.605 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -5.311 -6.303 1.130 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -4.404 -5.807 -0.319 1.00 0.00 H new ATOM 766 N LEU A 48 -4.587 -9.683 -3.210 1.00 0.00 N ATOM 767 CA LEU A 48 -4.501 -11.093 -3.557 1.00 0.00 C ATOM 768 C LEU A 48 -3.515 -11.794 -2.641 1.00 0.00 C ATOM 769 O LEU A 48 -2.356 -11.397 -2.545 1.00 0.00 O ATOM 770 CB LEU A 48 -4.084 -11.285 -5.020 1.00 0.00 C ATOM 771 CG LEU A 48 -5.170 -11.003 -6.065 1.00 0.00 C ATOM 772 CD1 LEU A 48 -6.437 -11.781 -5.741 1.00 0.00 C ATOM 773 CD2 LEU A 48 -5.459 -9.512 -6.170 1.00 0.00 C ATOM 0 H LEU A 48 -4.027 -9.066 -3.798 1.00 0.00 H new ATOM 0 HA LEU A 48 -5.491 -11.531 -3.429 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.233 -10.636 -5.224 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.740 -12.311 -5.149 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.801 -11.337 -7.035 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.197 -11.569 -6.493 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.218 -12.849 -5.738 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.805 -11.484 -4.759 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -6.233 -9.343 -6.919 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.801 -9.139 -5.205 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.551 -8.985 -6.462 1.00 0.00 H new ATOM 785 N ILE A 49 -3.985 -12.832 -1.968 1.00 0.00 N ATOM 786 CA ILE A 49 -3.161 -13.599 -1.040 1.00 0.00 C ATOM 787 C ILE A 49 -1.944 -14.188 -1.752 1.00 0.00 C ATOM 788 O ILE A 49 -0.841 -14.215 -1.206 1.00 0.00 O ATOM 789 CB ILE A 49 -3.977 -14.740 -0.394 1.00 0.00 C ATOM 790 CG1 ILE A 49 -5.257 -14.183 0.239 1.00 0.00 C ATOM 791 CG2 ILE A 49 -3.139 -15.475 0.647 1.00 0.00 C ATOM 792 CD1 ILE A 49 -6.199 -15.254 0.746 1.00 0.00 C ATOM 0 H ILE A 49 -4.945 -13.168 -2.047 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.823 -12.917 -0.260 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.256 -15.452 -1.171 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.987 -13.527 1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -5.779 -13.570 -0.496 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -3.731 -16.275 1.091 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.256 -15.899 0.170 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.831 -14.777 1.425 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -7.082 -14.786 1.180 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.499 -15.896 -0.082 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.695 -15.852 1.505 1.00 0.00 H new ATOM 804 N ASP A 50 -2.147 -14.619 -2.988 1.00 0.00 N ATOM 805 CA ASP A 50 -1.087 -15.241 -3.775 1.00 0.00 C ATOM 806 C ASP A 50 -0.132 -14.188 -4.347 1.00 0.00 C ATOM 807 O ASP A 50 0.917 -14.513 -4.900 1.00 0.00 O ATOM 808 CB ASP A 50 -1.707 -16.082 -4.896 1.00 0.00 C ATOM 809 CG ASP A 50 -0.676 -16.830 -5.715 1.00 0.00 C ATOM 810 OD1 ASP A 50 0.105 -17.610 -5.132 1.00 0.00 O ATOM 811 OD2 ASP A 50 -0.656 -16.654 -6.950 1.00 0.00 O ATOM 0 H ASP A 50 -3.042 -14.550 -3.472 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.503 -15.891 -3.124 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -2.406 -16.797 -4.462 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.283 -15.432 -5.554 1.00 0.00 H new ATOM 816 N GLU A 51 -0.495 -12.922 -4.191 1.00 0.00 N ATOM 817 CA GLU A 51 0.334 -11.821 -4.672 1.00 0.00 C ATOM 818 C GLU A 51 1.007 -11.099 -3.505 1.00 0.00 C ATOM 819 O GLU A 51 1.678 -10.082 -3.696 1.00 0.00 O ATOM 820 CB GLU A 51 -0.506 -10.828 -5.476 1.00 0.00 C ATOM 821 CG GLU A 51 -0.983 -11.361 -6.818 1.00 0.00 C ATOM 822 CD GLU A 51 0.131 -11.461 -7.842 1.00 0.00 C ATOM 823 OE1 GLU A 51 0.483 -10.425 -8.444 1.00 0.00 O ATOM 824 OE2 GLU A 51 0.648 -12.575 -8.064 1.00 0.00 O ATOM 0 H GLU A 51 -1.359 -12.630 -3.735 1.00 0.00 H new ATOM 0 HA GLU A 51 1.105 -12.240 -5.318 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.374 -10.539 -4.883 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.081 -9.925 -5.644 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.428 -12.346 -6.675 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.767 -10.710 -7.204 1.00 0.00 H new ATOM 831 N ALA A 52 0.822 -11.630 -2.298 1.00 0.00 N ATOM 832 CA ALA A 52 1.402 -11.034 -1.096 1.00 0.00 C ATOM 833 C ALA A 52 2.919 -11.175 -1.101 1.00 0.00 C ATOM 834 O ALA A 52 3.450 -12.276 -1.257 1.00 0.00 O ATOM 835 CB ALA A 52 0.816 -11.674 0.157 1.00 0.00 C ATOM 0 H ALA A 52 0.274 -12.473 -2.126 1.00 0.00 H new ATOM 0 HA ALA A 52 1.155 -9.972 -1.092 1.00 0.00 H new ATOM 0 HB1 ALA A 52 1.260 -11.217 1.041 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.263 -11.521 0.173 1.00 0.00 H new ATOM 0 HB3 ALA A 52 1.031 -12.743 0.154 1.00 0.00 H new ATOM 841 N THR A 53 3.612 -10.061 -0.929 1.00 0.00 N ATOM 842 CA THR A 53 5.064 -10.055 -0.978 1.00 0.00 C ATOM 843 C THR A 53 5.633 -9.770 0.405 1.00 0.00 C ATOM 844 O THR A 53 5.012 -9.066 1.203 1.00 0.00 O ATOM 845 CB THR A 53 5.569 -8.987 -1.968 1.00 0.00 C ATOM 846 OG1 THR A 53 4.781 -9.031 -3.166 1.00 0.00 O ATOM 847 CG2 THR A 53 7.033 -9.205 -2.322 1.00 0.00 C ATOM 0 H THR A 53 3.191 -9.148 -0.754 1.00 0.00 H new ATOM 0 HA THR A 53 5.398 -11.037 -1.314 1.00 0.00 H new ATOM 0 HB THR A 53 5.473 -8.012 -1.490 1.00 0.00 H new ATOM 0 HG1 THR A 53 4.110 -8.318 -3.142 1.00 0.00 H new ATOM 0 HG21 THR A 53 7.357 -8.435 -3.022 1.00 0.00 H new ATOM 0 HG22 THR A 53 7.638 -9.151 -1.417 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.154 -10.186 -2.781 1.00 0.00 H new ATOM 855 N GLU A 54 6.797 -10.325 0.697 1.00 0.00 N ATOM 856 CA GLU A 54 7.453 -10.070 1.968 1.00 0.00 C ATOM 857 C GLU A 54 8.245 -8.771 1.886 1.00 0.00 C ATOM 858 O GLU A 54 9.028 -8.567 0.958 1.00 0.00 O ATOM 859 CB GLU A 54 8.366 -11.236 2.365 1.00 0.00 C ATOM 860 CG GLU A 54 9.465 -11.542 1.360 1.00 0.00 C ATOM 861 CD GLU A 54 10.455 -12.559 1.883 1.00 0.00 C ATOM 862 OE1 GLU A 54 11.315 -12.183 2.708 1.00 0.00 O ATOM 863 OE2 GLU A 54 10.370 -13.743 1.491 1.00 0.00 O ATOM 0 H GLU A 54 7.305 -10.953 0.074 1.00 0.00 H new ATOM 0 HA GLU A 54 6.689 -9.974 2.739 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.823 -11.012 3.329 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.756 -12.129 2.502 1.00 0.00 H new ATOM 0 HG2 GLU A 54 9.018 -11.914 0.438 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.992 -10.621 1.109 1.00 0.00 H new ATOM 870 N TRP A 55 8.031 -7.892 2.844 1.00 0.00 N ATOM 871 CA TRP A 55 8.657 -6.585 2.815 1.00 0.00 C ATOM 872 C TRP A 55 9.799 -6.526 3.822 1.00 0.00 C ATOM 873 O TRP A 55 9.822 -7.285 4.789 1.00 0.00 O ATOM 874 CB TRP A 55 7.612 -5.501 3.110 1.00 0.00 C ATOM 875 CG TRP A 55 8.102 -4.100 2.892 1.00 0.00 C ATOM 876 CD1 TRP A 55 8.163 -3.103 3.821 1.00 0.00 C ATOM 877 CD2 TRP A 55 8.610 -3.544 1.672 1.00 0.00 C ATOM 878 NE1 TRP A 55 8.675 -1.960 3.256 1.00 0.00 N ATOM 879 CE2 TRP A 55 8.958 -2.206 1.938 1.00 0.00 C ATOM 880 CE3 TRP A 55 8.807 -4.045 0.381 1.00 0.00 C ATOM 881 CZ2 TRP A 55 9.489 -1.365 0.959 1.00 0.00 C ATOM 882 CZ3 TRP A 55 9.332 -3.210 -0.587 1.00 0.00 C ATOM 883 CH2 TRP A 55 9.671 -1.885 -0.294 1.00 0.00 C ATOM 0 H TRP A 55 7.430 -8.058 3.651 1.00 0.00 H new ATOM 0 HA TRP A 55 9.070 -6.407 1.822 1.00 0.00 H new ATOM 0 HB2 TRP A 55 6.740 -5.671 2.479 1.00 0.00 H new ATOM 0 HB3 TRP A 55 7.282 -5.602 4.144 1.00 0.00 H new ATOM 0 HD1 TRP A 55 7.854 -3.198 4.851 1.00 0.00 H new ATOM 0 HE1 TRP A 55 8.821 -1.073 3.739 1.00 0.00 H new ATOM 0 HE3 TRP A 55 8.553 -5.068 0.145 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 9.747 -0.340 1.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 9.483 -3.587 -1.588 1.00 0.00 H new ATOM 0 HH2 TRP A 55 10.084 -1.260 -1.072 1.00 0.00 H new