USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 469 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 61 SER OG : rot 114:sc= 1.34 USER MOD Set 1.2: A 62 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 30 MET CE :methyl -146:sc= -0.762 (180deg=-3.56!) USER MOD Set 2.2: A 72 MET CE :methyl -124:sc= -2.6! (180deg=-0.0918) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 72:sc= 1.12 USER MOD Single : A 23 GLN :FLIP amide:sc= -0.219 F(o=-2.1!,f=-0.22) USER MOD Single : A 26 MET CE :methyl -141:sc= 0 (180deg=-0.417) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN :FLIP amide:sc= -0.298 F(o=-1.7!,f=-0.3) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0.734 K(o=0.73,f=-5.5!) USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.477 USER MOD Single : A 66 TYR OH : rot 45:sc= 1.26 USER MOD Single : A 69 HIS : no HD1:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 71 HIS :FLIP no HD1:sc=-0.00842 F(o=-1.8!,f=-0.0084) USER MOD ----------------------------------------------------------------- ATOM 144 N TYR A 14 3.218 7.301 -9.606 1.00 0.00 N ATOM 145 CA TYR A 14 4.141 6.201 -9.350 1.00 0.00 C ATOM 146 C TYR A 14 4.724 6.329 -7.947 1.00 0.00 C ATOM 147 O TYR A 14 4.708 5.363 -7.185 1.00 0.00 O ATOM 148 CB TYR A 14 5.257 6.175 -10.402 1.00 0.00 C ATOM 149 CG TYR A 14 6.241 5.038 -10.235 1.00 0.00 C ATOM 150 CD1 TYR A 14 6.046 3.801 -10.842 1.00 0.00 C ATOM 151 CD2 TYR A 14 7.384 5.212 -9.462 1.00 0.00 C ATOM 152 CE1 TYR A 14 6.967 2.775 -10.695 1.00 0.00 C ATOM 153 CE2 TYR A 14 8.296 4.189 -9.293 1.00 0.00 C ATOM 154 CZ TYR A 14 8.087 2.970 -9.914 1.00 0.00 C ATOM 155 OH TYR A 14 9.002 1.957 -9.745 1.00 0.00 O ATOM 0 HA TYR A 14 3.594 5.260 -9.417 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.806 6.108 -11.392 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.800 7.119 -10.363 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.161 3.637 -11.439 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.562 6.165 -8.985 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.808 1.828 -11.189 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.171 4.340 -8.678 1.00 0.00 H new ATOM 0 HH TYR A 14 9.729 2.267 -9.166 1.00 0.00 H new ATOM 165 N ALA A 15 5.224 7.520 -7.640 1.00 0.00 N ATOM 166 CA ALA A 15 5.695 7.860 -6.311 1.00 0.00 C ATOM 167 C ALA A 15 4.615 7.616 -5.260 1.00 0.00 C ATOM 168 O ALA A 15 4.896 7.275 -4.110 1.00 0.00 O ATOM 169 CB ALA A 15 6.168 9.313 -6.276 1.00 0.00 C ATOM 0 H ALA A 15 5.313 8.280 -8.315 1.00 0.00 H new ATOM 0 HA ALA A 15 6.538 7.211 -6.072 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.519 9.557 -5.273 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.982 9.448 -6.989 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.341 9.971 -6.541 1.00 0.00 H new ATOM 175 N LEU A 16 3.368 7.807 -5.659 1.00 0.00 N ATOM 176 CA LEU A 16 2.247 7.563 -4.778 1.00 0.00 C ATOM 177 C LEU A 16 2.042 6.063 -4.595 1.00 0.00 C ATOM 178 O LEU A 16 1.806 5.595 -3.486 1.00 0.00 O ATOM 179 CB LEU A 16 0.975 8.205 -5.350 1.00 0.00 C ATOM 180 CG LEU A 16 -0.285 8.007 -4.519 1.00 0.00 C ATOM 181 CD1 LEU A 16 -0.157 8.694 -3.165 1.00 0.00 C ATOM 182 CD2 LEU A 16 -1.512 8.512 -5.264 1.00 0.00 C ATOM 0 H LEU A 16 3.110 8.131 -6.591 1.00 0.00 H new ATOM 0 HA LEU A 16 2.459 8.010 -3.807 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.149 9.275 -5.467 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.800 7.800 -6.347 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.408 6.938 -4.347 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.070 8.538 -2.590 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.690 8.274 -2.622 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.001 9.762 -3.313 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.399 8.359 -4.649 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.397 9.575 -5.477 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.620 7.964 -6.200 1.00 0.00 H new ATOM 194 N TYR A 17 2.162 5.315 -5.695 1.00 0.00 N ATOM 195 CA TYR A 17 1.993 3.873 -5.688 1.00 0.00 C ATOM 196 C TYR A 17 3.019 3.189 -4.781 1.00 0.00 C ATOM 197 O TYR A 17 2.666 2.356 -3.940 1.00 0.00 O ATOM 198 CB TYR A 17 2.104 3.328 -7.110 1.00 0.00 C ATOM 199 CG TYR A 17 1.931 1.826 -7.223 1.00 0.00 C ATOM 200 CD1 TYR A 17 0.695 1.221 -7.050 1.00 0.00 C ATOM 201 CD2 TYR A 17 3.024 1.015 -7.545 1.00 0.00 C ATOM 202 CE1 TYR A 17 0.538 -0.142 -7.179 1.00 0.00 C ATOM 203 CE2 TYR A 17 2.871 -0.354 -7.679 1.00 0.00 C ATOM 204 CZ TYR A 17 1.635 -0.931 -7.493 1.00 0.00 C ATOM 205 OH TYR A 17 1.485 -2.295 -7.632 1.00 0.00 O ATOM 0 H TYR A 17 2.380 5.700 -6.614 1.00 0.00 H new ATOM 0 HA TYR A 17 1.001 3.654 -5.292 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.353 3.815 -7.732 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.079 3.600 -7.515 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.163 1.831 -6.809 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.997 1.461 -7.690 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.433 -0.593 -7.037 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.722 -0.970 -7.930 1.00 0.00 H new ATOM 0 HH TYR A 17 2.350 -2.698 -7.854 1.00 0.00 H new ATOM 215 N VAL A 18 4.287 3.554 -4.950 1.00 0.00 N ATOM 216 CA VAL A 18 5.361 3.009 -4.120 1.00 0.00 C ATOM 217 C VAL A 18 5.163 3.376 -2.647 1.00 0.00 C ATOM 218 O VAL A 18 5.323 2.517 -1.767 1.00 0.00 O ATOM 219 CB VAL A 18 6.768 3.455 -4.617 1.00 0.00 C ATOM 220 CG1 VAL A 18 6.820 4.955 -4.859 1.00 0.00 C ATOM 221 CG2 VAL A 18 7.851 3.057 -3.615 1.00 0.00 C ATOM 0 H VAL A 18 4.597 4.224 -5.653 1.00 0.00 H new ATOM 0 HA VAL A 18 5.313 1.924 -4.211 1.00 0.00 H new ATOM 0 HB VAL A 18 6.954 2.945 -5.562 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.815 5.233 -5.205 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.084 5.227 -5.615 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.598 5.481 -3.931 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.825 3.379 -3.984 1.00 0.00 H new ATOM 0 HG22 VAL A 18 7.651 3.533 -2.655 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.851 1.974 -3.490 1.00 0.00 H new ATOM 231 N ARG A 19 4.784 4.612 -2.384 1.00 0.00 N ATOM 232 CA ARG A 19 4.518 5.047 -1.015 1.00 0.00 C ATOM 233 C ARG A 19 3.304 4.310 -0.447 1.00 0.00 C ATOM 234 O ARG A 19 3.277 3.961 0.749 1.00 0.00 O ATOM 235 CB ARG A 19 4.308 6.576 -0.984 1.00 0.00 C ATOM 236 CG ARG A 19 4.334 7.200 0.406 1.00 0.00 C ATOM 237 CD ARG A 19 3.075 6.922 1.214 1.00 0.00 C ATOM 238 NE ARG A 19 3.210 7.306 2.608 1.00 0.00 N ATOM 239 CZ ARG A 19 3.381 6.452 3.616 1.00 0.00 C ATOM 240 NH1 ARG A 19 3.465 5.137 3.365 1.00 0.00 N ATOM 241 NH2 ARG A 19 3.453 6.887 4.862 1.00 0.00 N ATOM 0 H ARG A 19 4.652 5.334 -3.092 1.00 0.00 H new ATOM 0 HA ARG A 19 5.376 4.805 -0.388 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.081 7.046 -1.592 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.351 6.806 -1.452 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.198 6.820 0.951 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.466 8.278 0.310 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.237 7.462 0.772 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.837 5.860 1.155 1.00 0.00 H new ATOM 0 HE ARG A 19 3.171 8.301 2.831 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.398 4.796 2.406 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.596 4.479 4.133 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.377 7.885 5.059 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.584 6.225 5.627 1.00 0.00 H new ATOM 255 N ASP A 20 2.309 4.069 -1.286 1.00 0.00 N ATOM 256 CA ASP A 20 1.076 3.402 -0.863 1.00 0.00 C ATOM 257 C ASP A 20 1.316 1.928 -0.555 1.00 0.00 C ATOM 258 O ASP A 20 0.634 1.336 0.264 1.00 0.00 O ATOM 259 CB ASP A 20 0.012 3.531 -1.954 1.00 0.00 C ATOM 260 CG ASP A 20 -1.327 2.949 -1.543 1.00 0.00 C ATOM 261 OD1 ASP A 20 -2.154 3.686 -0.966 1.00 0.00 O ATOM 262 OD2 ASP A 20 -1.585 1.756 -1.809 1.00 0.00 O ATOM 0 H ASP A 20 2.327 4.326 -2.273 1.00 0.00 H new ATOM 0 HA ASP A 20 0.730 3.888 0.049 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.117 4.584 -2.206 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.360 3.027 -2.856 1.00 0.00 H new ATOM 267 N THR A 21 2.303 1.345 -1.217 1.00 0.00 N ATOM 268 CA THR A 21 2.571 -0.068 -1.055 1.00 0.00 C ATOM 269 C THR A 21 3.575 -0.299 0.080 1.00 0.00 C ATOM 270 O THR A 21 3.424 -1.226 0.876 1.00 0.00 O ATOM 271 CB THR A 21 3.111 -0.678 -2.357 1.00 0.00 C ATOM 272 OG1 THR A 21 2.246 -0.359 -3.455 1.00 0.00 O ATOM 273 CG2 THR A 21 3.234 -2.186 -2.247 1.00 0.00 C ATOM 0 H THR A 21 2.925 1.827 -1.866 1.00 0.00 H new ATOM 0 HA THR A 21 1.631 -0.559 -0.804 1.00 0.00 H new ATOM 0 HB THR A 21 4.100 -0.254 -2.532 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.341 0.590 -3.681 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.619 -2.589 -3.184 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.918 -2.437 -1.436 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.254 -2.617 -2.042 1.00 0.00 H new ATOM 281 N LEU A 22 4.581 0.560 0.165 1.00 0.00 N ATOM 282 CA LEU A 22 5.638 0.384 1.144 1.00 0.00 C ATOM 283 C LEU A 22 5.153 0.630 2.567 1.00 0.00 C ATOM 284 O LEU A 22 4.947 1.764 3.011 1.00 0.00 O ATOM 285 CB LEU A 22 6.847 1.276 0.851 1.00 0.00 C ATOM 286 CG LEU A 22 7.790 0.743 -0.230 1.00 0.00 C ATOM 287 CD1 LEU A 22 9.020 1.641 -0.343 1.00 0.00 C ATOM 288 CD2 LEU A 22 8.228 -0.683 0.086 1.00 0.00 C ATOM 0 H LEU A 22 4.685 1.382 -0.430 1.00 0.00 H new ATOM 0 HA LEU A 22 5.947 -0.658 1.062 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.490 2.260 0.549 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.413 1.411 1.773 1.00 0.00 H new ATOM 0 HG LEU A 22 7.252 0.742 -1.178 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.684 1.253 -1.115 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.709 2.652 -0.607 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.545 1.660 0.612 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.898 -1.040 -0.697 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.748 -0.700 1.044 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.352 -1.330 0.137 1.00 0.00 H new ATOM 300 N GLN A 23 4.956 -0.478 3.281 1.00 0.00 N ATOM 301 CA GLN A 23 4.669 -0.458 4.692 1.00 0.00 C ATOM 302 C GLN A 23 5.965 -0.259 5.484 1.00 0.00 C ATOM 303 O GLN A 23 7.010 -0.778 5.081 1.00 0.00 O ATOM 304 CB GLN A 23 4.006 -1.766 5.111 1.00 0.00 C ATOM 305 CG GLN A 23 2.564 -1.888 4.653 1.00 0.00 C ATOM 306 CD GLN A 23 1.655 -0.920 5.389 1.00 0.00 C ATOM 307 OE1 GLN A 23 1.953 -0.670 6.651 1.00 0.00 O flip ATOM 308 NE2 GLN A 23 0.681 -0.421 4.836 1.00 0.00 N flip ATOM 0 H GLN A 23 4.994 -1.416 2.882 1.00 0.00 H new ATOM 0 HA GLN A 23 3.989 0.368 4.901 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.579 -2.600 4.707 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.042 -1.851 6.197 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.506 -1.698 3.581 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.216 -2.908 4.815 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.483 -0.638 3.859 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.069 0.211 5.353 1.00 0.00 H new ATOM 317 N PRO A 24 5.923 0.496 6.585 1.00 0.00 N ATOM 318 CA PRO A 24 7.075 0.691 7.473 1.00 0.00 C ATOM 319 C PRO A 24 7.720 -0.633 7.878 1.00 0.00 C ATOM 320 O PRO A 24 7.146 -1.404 8.659 1.00 0.00 O ATOM 321 CB PRO A 24 6.465 1.389 8.691 1.00 0.00 C ATOM 322 CG PRO A 24 5.263 2.093 8.176 1.00 0.00 C ATOM 323 CD PRO A 24 4.743 1.242 7.040 1.00 0.00 C ATOM 0 HA PRO A 24 7.872 1.260 6.996 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.198 0.669 9.465 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.171 2.090 9.137 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.511 2.205 8.957 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.515 3.095 7.830 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.951 0.571 7.374 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.326 1.855 6.241 1.00 0.00 H new ATOM 331 N GLY A 25 8.892 -0.900 7.336 1.00 0.00 N ATOM 332 CA GLY A 25 9.551 -2.167 7.584 1.00 0.00 C ATOM 333 C GLY A 25 9.799 -2.942 6.305 1.00 0.00 C ATOM 334 O GLY A 25 10.586 -3.882 6.289 1.00 0.00 O ATOM 0 H GLY A 25 9.404 -0.263 6.726 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.500 -1.988 8.089 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.940 -2.767 8.258 1.00 0.00 H new ATOM 338 N MET A 26 9.121 -2.556 5.232 1.00 0.00 N ATOM 339 CA MET A 26 9.330 -3.192 3.928 1.00 0.00 C ATOM 340 C MET A 26 10.703 -2.863 3.362 1.00 0.00 C ATOM 341 O MET A 26 11.210 -1.749 3.541 1.00 0.00 O ATOM 342 CB MET A 26 8.255 -2.793 2.921 1.00 0.00 C ATOM 343 CG MET A 26 6.943 -3.524 3.108 1.00 0.00 C ATOM 344 SD MET A 26 5.791 -3.192 1.764 1.00 0.00 S ATOM 345 CE MET A 26 4.437 -4.269 2.212 1.00 0.00 C ATOM 0 H MET A 26 8.425 -1.811 5.233 1.00 0.00 H new ATOM 0 HA MET A 26 9.264 -4.267 4.096 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.077 -1.720 2.999 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.626 -2.982 1.914 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.130 -4.596 3.169 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.493 -3.225 4.054 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.022 -4.725 1.313 1.00 0.00 H new ATOM 0 HE2 MET A 26 4.799 -5.050 2.881 1.00 0.00 H new ATOM 0 HE3 MET A 26 3.663 -3.690 2.716 1.00 0.00 H new ATOM 355 N ARG A 27 11.305 -3.830 2.702 1.00 0.00 N ATOM 356 CA ARG A 27 12.631 -3.660 2.143 1.00 0.00 C ATOM 357 C ARG A 27 12.552 -3.007 0.760 1.00 0.00 C ATOM 358 O ARG A 27 11.577 -3.186 0.020 1.00 0.00 O ATOM 359 CB ARG A 27 13.348 -5.024 2.054 1.00 0.00 C ATOM 360 CG ARG A 27 14.817 -4.914 1.722 1.00 0.00 C ATOM 361 CD ARG A 27 15.621 -5.923 2.511 1.00 0.00 C ATOM 362 NE ARG A 27 15.446 -5.775 3.959 1.00 0.00 N ATOM 363 CZ ARG A 27 15.604 -6.772 4.829 1.00 0.00 C ATOM 364 NH1 ARG A 27 15.973 -7.972 4.402 1.00 0.00 N ATOM 365 NH2 ARG A 27 15.391 -6.557 6.133 1.00 0.00 N ATOM 0 H ARG A 27 10.894 -4.749 2.538 1.00 0.00 H new ATOM 0 HA ARG A 27 13.204 -3.004 2.799 1.00 0.00 H new ATOM 0 HB2 ARG A 27 13.237 -5.546 3.004 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.857 -5.634 1.296 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.967 -5.077 0.655 1.00 0.00 H new ATOM 0 HG3 ARG A 27 15.170 -3.907 1.943 1.00 0.00 H new ATOM 0 HD2 ARG A 27 15.326 -6.929 2.214 1.00 0.00 H new ATOM 0 HD3 ARG A 27 16.677 -5.814 2.263 1.00 0.00 H new ATOM 0 HE ARG A 27 15.189 -4.857 4.321 1.00 0.00 H new ATOM 0 HH11 ARG A 27 16.136 -8.132 3.408 1.00 0.00 H new ATOM 0 HH12 ARG A 27 16.094 -8.735 5.068 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.109 -5.632 6.458 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.511 -7.318 6.802 1.00 0.00 H new ATOM 379 N VAL A 28 13.563 -2.224 0.421 1.00 0.00 N ATOM 380 CA VAL A 28 13.612 -1.467 -0.825 1.00 0.00 C ATOM 381 C VAL A 28 14.929 -1.715 -1.550 1.00 0.00 C ATOM 382 O VAL A 28 15.943 -2.069 -0.954 1.00 0.00 O ATOM 383 CB VAL A 28 13.456 0.048 -0.591 1.00 0.00 C ATOM 384 CG1 VAL A 28 12.165 0.347 0.150 1.00 0.00 C ATOM 385 CG2 VAL A 28 14.655 0.610 0.177 1.00 0.00 C ATOM 0 H VAL A 28 14.385 -2.093 1.010 1.00 0.00 H new ATOM 0 HA VAL A 28 12.776 -1.813 -1.433 1.00 0.00 H new ATOM 0 HB VAL A 28 13.416 0.535 -1.565 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.075 1.422 0.305 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.318 -0.007 -0.437 1.00 0.00 H new ATOM 0 HG13 VAL A 28 12.174 -0.159 1.115 1.00 0.00 H new ATOM 0 HG21 VAL A 28 14.520 1.681 0.329 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.733 0.113 1.144 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.567 0.437 -0.395 1.00 0.00 H new ATOM 395 N ARG A 29 14.901 -1.526 -2.873 1.00 0.00 N ATOM 396 CA ARG A 29 16.095 -1.654 -3.696 1.00 0.00 C ATOM 397 C ARG A 29 16.376 -0.351 -4.432 1.00 0.00 C ATOM 398 O ARG A 29 15.452 0.301 -4.923 1.00 0.00 O ATOM 399 CB ARG A 29 15.932 -2.805 -4.683 1.00 0.00 C ATOM 400 CG ARG A 29 17.160 -3.104 -5.500 1.00 0.00 C ATOM 401 CD ARG A 29 16.953 -4.313 -6.402 1.00 0.00 C ATOM 402 NE ARG A 29 18.063 -4.514 -7.310 1.00 0.00 N ATOM 403 CZ ARG A 29 17.982 -4.327 -8.625 1.00 0.00 C ATOM 404 NH1 ARG A 29 16.832 -3.979 -9.192 1.00 0.00 N ATOM 405 NH2 ARG A 29 19.051 -4.533 -9.388 1.00 0.00 N ATOM 0 H ARG A 29 14.058 -1.283 -3.393 1.00 0.00 H new ATOM 0 HA ARG A 29 16.945 -1.870 -3.049 1.00 0.00 H new ATOM 0 HB2 ARG A 29 15.650 -3.702 -4.132 1.00 0.00 H new ATOM 0 HB3 ARG A 29 15.109 -2.574 -5.359 1.00 0.00 H new ATOM 0 HG2 ARG A 29 17.414 -2.235 -6.108 1.00 0.00 H new ATOM 0 HG3 ARG A 29 18.005 -3.286 -4.835 1.00 0.00 H new ATOM 0 HD2 ARG A 29 16.822 -5.204 -5.788 1.00 0.00 H new ATOM 0 HD3 ARG A 29 16.035 -4.183 -6.976 1.00 0.00 H new ATOM 0 HE ARG A 29 18.956 -4.815 -6.920 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.998 -3.852 -8.618 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.783 -3.839 -10.201 1.00 0.00 H new ATOM 0 HH21 ARG A 29 19.929 -4.833 -8.965 1.00 0.00 H new ATOM 0 HH22 ARG A 29 18.993 -4.391 -10.396 1.00 0.00 H new ATOM 419 N MET A 30 17.631 0.049 -4.477 1.00 0.00 N ATOM 420 CA MET A 30 18.050 1.278 -5.136 1.00 0.00 C ATOM 421 C MET A 30 18.280 1.021 -6.628 1.00 0.00 C ATOM 422 O MET A 30 19.153 0.219 -6.994 1.00 0.00 O ATOM 423 CB MET A 30 19.318 1.832 -4.487 1.00 0.00 C ATOM 424 CG MET A 30 19.764 3.187 -5.003 1.00 0.00 C ATOM 425 SD MET A 30 18.579 4.494 -4.648 1.00 0.00 S ATOM 426 CE MET A 30 19.535 5.918 -5.135 1.00 0.00 C ATOM 0 H MET A 30 18.399 -0.472 -4.054 1.00 0.00 H new ATOM 0 HA MET A 30 17.259 2.020 -5.025 1.00 0.00 H new ATOM 0 HB2 MET A 30 19.155 1.905 -3.412 1.00 0.00 H new ATOM 0 HB3 MET A 30 20.127 1.118 -4.639 1.00 0.00 H new ATOM 0 HG2 MET A 30 20.725 3.443 -4.556 1.00 0.00 H new ATOM 0 HG3 MET A 30 19.920 3.127 -6.080 1.00 0.00 H new ATOM 0 HE1 MET A 30 19.288 6.760 -4.489 1.00 0.00 H new ATOM 0 HE2 MET A 30 20.597 5.691 -5.045 1.00 0.00 H new ATOM 0 HE3 MET A 30 19.305 6.174 -6.169 1.00 0.00 H new ATOM 436 N LEU A 31 17.521 1.694 -7.470 1.00 0.00 N ATOM 437 CA LEU A 31 17.623 1.471 -8.899 1.00 0.00 C ATOM 438 C LEU A 31 18.595 2.442 -9.569 1.00 0.00 C ATOM 439 O LEU A 31 19.066 2.183 -10.680 1.00 0.00 O ATOM 440 CB LEU A 31 16.247 1.611 -9.550 1.00 0.00 C ATOM 441 CG LEU A 31 15.219 0.553 -9.130 1.00 0.00 C ATOM 442 CD1 LEU A 31 13.881 0.821 -9.820 1.00 0.00 C ATOM 443 CD2 LEU A 31 15.724 -0.821 -9.443 1.00 0.00 C ATOM 0 H LEU A 31 16.833 2.394 -7.193 1.00 0.00 H new ATOM 0 HA LEU A 31 18.007 0.460 -9.038 1.00 0.00 H new ATOM 0 HB2 LEU A 31 15.848 2.597 -9.312 1.00 0.00 H new ATOM 0 HB3 LEU A 31 16.368 1.568 -10.632 1.00 0.00 H new ATOM 0 HG LEU A 31 15.066 0.614 -8.052 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.157 0.065 -9.516 1.00 0.00 H new ATOM 0 HD12 LEU A 31 13.516 1.808 -9.536 1.00 0.00 H new ATOM 0 HD13 LEU A 31 14.015 0.781 -10.901 1.00 0.00 H new ATOM 0 HD21 LEU A 31 14.982 -1.559 -9.139 1.00 0.00 H new ATOM 0 HD22 LEU A 31 15.903 -0.907 -10.515 1.00 0.00 H new ATOM 0 HD23 LEU A 31 16.655 -0.998 -8.904 1.00 0.00 H new ATOM 455 N ASP A 32 18.911 3.538 -8.900 1.00 0.00 N ATOM 456 CA ASP A 32 19.688 4.616 -9.510 1.00 0.00 C ATOM 457 C ASP A 32 20.964 4.880 -8.706 1.00 0.00 C ATOM 458 O ASP A 32 21.009 4.596 -7.507 1.00 0.00 O ATOM 459 CB ASP A 32 18.831 5.877 -9.576 1.00 0.00 C ATOM 460 CG ASP A 32 19.483 7.012 -10.340 1.00 0.00 C ATOM 461 OD1 ASP A 32 19.594 6.911 -11.588 1.00 0.00 O ATOM 462 OD2 ASP A 32 19.857 8.025 -9.717 1.00 0.00 O ATOM 0 H ASP A 32 18.643 3.710 -7.931 1.00 0.00 H new ATOM 0 HA ASP A 32 19.979 4.323 -10.519 1.00 0.00 H new ATOM 0 HB2 ASP A 32 17.877 5.634 -10.045 1.00 0.00 H new ATOM 0 HB3 ASP A 32 18.612 6.211 -8.562 1.00 0.00 H new ATOM 467 N ASP A 33 21.995 5.402 -9.360 1.00 0.00 N ATOM 468 CA ASP A 33 23.238 5.778 -8.679 1.00 0.00 C ATOM 469 C ASP A 33 23.210 7.278 -8.468 1.00 0.00 C ATOM 470 O ASP A 33 23.126 8.025 -9.444 1.00 0.00 O ATOM 471 CB ASP A 33 24.455 5.351 -9.496 1.00 0.00 C ATOM 472 CG ASP A 33 25.758 5.603 -8.775 1.00 0.00 C ATOM 473 OD1 ASP A 33 26.297 6.718 -8.863 1.00 0.00 O ATOM 474 OD2 ASP A 33 26.268 4.677 -8.111 1.00 0.00 O ATOM 0 H ASP A 33 21.999 5.577 -10.365 1.00 0.00 H new ATOM 0 HA ASP A 33 23.315 5.271 -7.717 1.00 0.00 H new ATOM 0 HB2 ASP A 33 24.375 4.290 -9.733 1.00 0.00 H new ATOM 0 HB3 ASP A 33 24.459 5.890 -10.444 1.00 0.00 H new ATOM 479 N TYR A 34 23.307 7.724 -7.241 1.00 0.00 N ATOM 480 CA TYR A 34 23.004 9.129 -6.946 1.00 0.00 C ATOM 481 C TYR A 34 23.592 9.603 -5.615 1.00 0.00 C ATOM 482 O TYR A 34 23.141 9.198 -4.552 1.00 0.00 O ATOM 483 CB TYR A 34 21.473 9.292 -6.919 1.00 0.00 C ATOM 484 CG TYR A 34 20.994 10.686 -6.532 1.00 0.00 C ATOM 485 CD1 TYR A 34 21.150 11.774 -7.386 1.00 0.00 C ATOM 486 CD2 TYR A 34 20.373 10.881 -5.312 1.00 0.00 C ATOM 487 CE1 TYR A 34 20.686 13.020 -7.012 1.00 0.00 C ATOM 488 CE2 TYR A 34 19.923 12.133 -4.946 1.00 0.00 C ATOM 489 CZ TYR A 34 20.074 13.207 -5.789 1.00 0.00 C ATOM 490 OH TYR A 34 19.611 14.423 -5.439 1.00 0.00 O ATOM 0 H TYR A 34 23.585 7.161 -6.437 1.00 0.00 H new ATOM 0 HA TYR A 34 23.461 9.742 -7.723 1.00 0.00 H new ATOM 0 HB2 TYR A 34 21.076 9.045 -7.904 1.00 0.00 H new ATOM 0 HB3 TYR A 34 21.055 8.570 -6.217 1.00 0.00 H new ATOM 0 HD1 TYR A 34 21.635 11.644 -8.342 1.00 0.00 H new ATOM 0 HD2 TYR A 34 20.239 10.046 -4.640 1.00 0.00 H new ATOM 0 HE1 TYR A 34 20.803 13.857 -7.684 1.00 0.00 H new ATOM 0 HE2 TYR A 34 19.447 12.270 -3.986 1.00 0.00 H new ATOM 0 HH TYR A 34 19.209 14.375 -4.547 1.00 0.00 H new ATOM 500 N GLU A 35 24.630 10.455 -5.728 1.00 0.00 N ATOM 501 CA GLU A 35 25.122 11.306 -4.625 1.00 0.00 C ATOM 502 C GLU A 35 25.765 10.535 -3.465 1.00 0.00 C ATOM 503 O GLU A 35 26.601 11.092 -2.743 1.00 0.00 O ATOM 504 CB GLU A 35 23.995 12.192 -4.087 1.00 0.00 C ATOM 505 CG GLU A 35 24.473 13.215 -3.083 1.00 0.00 C ATOM 506 CD GLU A 35 23.327 13.968 -2.437 1.00 0.00 C ATOM 507 OE1 GLU A 35 22.768 13.452 -1.450 1.00 0.00 O ATOM 508 OE2 GLU A 35 22.986 15.072 -2.907 1.00 0.00 O ATOM 0 H GLU A 35 25.155 10.573 -6.594 1.00 0.00 H new ATOM 0 HA GLU A 35 25.913 11.914 -5.064 1.00 0.00 H new ATOM 0 HB2 GLU A 35 23.516 12.706 -4.920 1.00 0.00 H new ATOM 0 HB3 GLU A 35 23.236 11.562 -3.622 1.00 0.00 H new ATOM 0 HG2 GLU A 35 25.058 12.716 -2.310 1.00 0.00 H new ATOM 0 HG3 GLU A 35 25.137 13.924 -3.578 1.00 0.00 H new ATOM 515 N GLU A 36 25.425 9.277 -3.290 1.00 0.00 N ATOM 516 CA GLU A 36 25.779 8.551 -2.087 1.00 0.00 C ATOM 517 C GLU A 36 25.502 7.082 -2.270 1.00 0.00 C ATOM 518 O GLU A 36 26.323 6.218 -1.992 1.00 0.00 O ATOM 519 CB GLU A 36 24.973 9.078 -0.907 1.00 0.00 C ATOM 520 CG GLU A 36 25.416 8.545 0.441 1.00 0.00 C ATOM 521 CD GLU A 36 26.694 9.209 0.928 1.00 0.00 C ATOM 522 OE1 GLU A 36 27.783 8.748 0.566 1.00 0.00 O ATOM 523 OE2 GLU A 36 26.599 10.193 1.690 1.00 0.00 O ATOM 0 H GLU A 36 24.899 8.730 -3.972 1.00 0.00 H new ATOM 0 HA GLU A 36 26.842 8.693 -1.891 1.00 0.00 H new ATOM 0 HB2 GLU A 36 25.040 10.166 -0.894 1.00 0.00 H new ATOM 0 HB3 GLU A 36 23.924 8.825 -1.057 1.00 0.00 H new ATOM 0 HG2 GLU A 36 24.624 8.706 1.172 1.00 0.00 H new ATOM 0 HG3 GLU A 36 25.572 7.468 0.371 1.00 0.00 H new ATOM 530 N ILE A 37 24.322 6.796 -2.782 1.00 0.00 N ATOM 531 CA ILE A 37 23.877 5.421 -2.926 1.00 0.00 C ATOM 532 C ILE A 37 24.093 4.953 -4.373 1.00 0.00 C ATOM 533 O ILE A 37 24.085 5.772 -5.301 1.00 0.00 O ATOM 534 CB ILE A 37 22.389 5.271 -2.559 1.00 0.00 C ATOM 535 CG1 ILE A 37 22.091 6.015 -1.260 1.00 0.00 C ATOM 536 CG2 ILE A 37 22.004 3.813 -2.425 1.00 0.00 C ATOM 537 CD1 ILE A 37 22.913 5.531 -0.084 1.00 0.00 C ATOM 0 H ILE A 37 23.653 7.495 -3.106 1.00 0.00 H new ATOM 0 HA ILE A 37 24.463 4.806 -2.243 1.00 0.00 H new ATOM 0 HB ILE A 37 21.796 5.705 -3.364 1.00 0.00 H new ATOM 0 HG12 ILE A 37 22.276 7.079 -1.409 1.00 0.00 H new ATOM 0 HG13 ILE A 37 21.033 5.906 -1.023 1.00 0.00 H new ATOM 0 HG21 ILE A 37 20.948 3.738 -2.165 1.00 0.00 H new ATOM 0 HG22 ILE A 37 22.182 3.301 -3.371 1.00 0.00 H new ATOM 0 HG23 ILE A 37 22.604 3.349 -1.642 1.00 0.00 H new ATOM 0 HD11 ILE A 37 22.649 6.104 0.805 1.00 0.00 H new ATOM 0 HD12 ILE A 37 22.710 4.475 0.092 1.00 0.00 H new ATOM 0 HD13 ILE A 37 23.973 5.666 -0.301 1.00 0.00 H new ATOM 549 N SER A 38 24.305 3.656 -4.560 1.00 0.00 N ATOM 550 CA SER A 38 24.612 3.124 -5.869 1.00 0.00 C ATOM 551 C SER A 38 23.482 2.200 -6.330 1.00 0.00 C ATOM 552 O SER A 38 22.680 1.732 -5.524 1.00 0.00 O ATOM 553 CB SER A 38 25.936 2.349 -5.818 1.00 0.00 C ATOM 554 OG SER A 38 26.952 3.127 -5.219 1.00 0.00 O ATOM 0 H SER A 38 24.268 2.958 -3.817 1.00 0.00 H new ATOM 0 HA SER A 38 24.710 3.947 -6.577 1.00 0.00 H new ATOM 0 HB2 SER A 38 25.800 1.425 -5.255 1.00 0.00 H new ATOM 0 HB3 SER A 38 26.236 2.066 -6.827 1.00 0.00 H new ATOM 0 HG SER A 38 27.786 2.613 -5.195 1.00 0.00 H new ATOM 560 N ALA A 39 23.399 1.967 -7.637 1.00 0.00 N ATOM 561 CA ALA A 39 22.389 1.083 -8.166 1.00 0.00 C ATOM 562 C ALA A 39 22.702 -0.349 -7.757 1.00 0.00 C ATOM 563 O ALA A 39 23.831 -0.810 -7.889 1.00 0.00 O ATOM 564 CB ALA A 39 22.298 1.199 -9.675 1.00 0.00 C ATOM 0 H ALA A 39 24.017 2.378 -8.336 1.00 0.00 H new ATOM 0 HA ALA A 39 21.422 1.371 -7.754 1.00 0.00 H new ATOM 0 HB1 ALA A 39 21.529 0.522 -10.046 1.00 0.00 H new ATOM 0 HB2 ALA A 39 22.041 2.223 -9.946 1.00 0.00 H new ATOM 0 HB3 ALA A 39 23.258 0.936 -10.119 1.00 0.00 H new ATOM 570 N GLY A 40 21.703 -1.051 -7.251 1.00 0.00 N ATOM 571 CA GLY A 40 21.915 -2.404 -6.790 1.00 0.00 C ATOM 572 C GLY A 40 21.975 -2.491 -5.284 1.00 0.00 C ATOM 573 O GLY A 40 21.981 -3.584 -4.717 1.00 0.00 O ATOM 0 H GLY A 40 20.748 -0.708 -7.151 1.00 0.00 H new ATOM 0 HA2 GLY A 40 21.111 -3.041 -7.157 1.00 0.00 H new ATOM 0 HA3 GLY A 40 22.844 -2.788 -7.212 1.00 0.00 H new ATOM 577 N ASP A 41 22.061 -1.340 -4.599 1.00 0.00 N ATOM 578 CA ASP A 41 22.035 -1.308 -3.158 1.00 0.00 C ATOM 579 C ASP A 41 20.654 -1.661 -2.620 1.00 0.00 C ATOM 580 O ASP A 41 19.647 -1.405 -3.287 1.00 0.00 O ATOM 581 CB ASP A 41 22.479 0.040 -2.608 1.00 0.00 C ATOM 582 CG ASP A 41 23.995 0.189 -2.577 1.00 0.00 C ATOM 583 OD1 ASP A 41 24.658 -0.629 -1.922 1.00 0.00 O ATOM 584 OD2 ASP A 41 24.516 1.140 -3.183 1.00 0.00 O ATOM 0 H ASP A 41 22.149 -0.423 -5.038 1.00 0.00 H new ATOM 0 HA ASP A 41 22.746 -2.061 -2.818 1.00 0.00 H new ATOM 0 HB2 ASP A 41 22.052 0.836 -3.218 1.00 0.00 H new ATOM 0 HB3 ASP A 41 22.085 0.165 -1.600 1.00 0.00 H new ATOM 589 N GLU A 42 20.612 -2.230 -1.440 1.00 0.00 N ATOM 590 CA GLU A 42 19.374 -2.664 -0.846 1.00 0.00 C ATOM 591 C GLU A 42 19.195 -1.992 0.513 1.00 0.00 C ATOM 592 O GLU A 42 20.179 -1.793 1.240 1.00 0.00 O ATOM 593 CB GLU A 42 19.368 -4.185 -0.722 1.00 0.00 C ATOM 594 CG GLU A 42 17.996 -4.793 -0.478 1.00 0.00 C ATOM 595 CD GLU A 42 18.054 -6.294 -0.431 1.00 0.00 C ATOM 596 OE1 GLU A 42 18.189 -6.916 -1.504 1.00 0.00 O ATOM 597 OE2 GLU A 42 17.965 -6.867 0.669 1.00 0.00 O ATOM 0 H GLU A 42 21.436 -2.405 -0.865 1.00 0.00 H new ATOM 0 HA GLU A 42 18.536 -2.375 -1.480 1.00 0.00 H new ATOM 0 HB2 GLU A 42 19.784 -4.613 -1.634 1.00 0.00 H new ATOM 0 HB3 GLU A 42 20.029 -4.473 0.095 1.00 0.00 H new ATOM 0 HG2 GLU A 42 17.592 -4.415 0.461 1.00 0.00 H new ATOM 0 HG3 GLU A 42 17.313 -4.480 -1.268 1.00 0.00 H new ATOM 604 N GLY A 43 17.978 -1.653 0.862 1.00 0.00 N ATOM 605 CA GLY A 43 17.714 -0.936 2.097 1.00 0.00 C ATOM 606 C GLY A 43 16.351 -1.281 2.645 1.00 0.00 C ATOM 607 O GLY A 43 15.659 -2.120 2.083 1.00 0.00 O ATOM 0 H GLY A 43 17.147 -1.861 0.308 1.00 0.00 H new ATOM 0 HA2 GLY A 43 18.478 -1.182 2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 43 17.776 0.137 1.918 1.00 0.00 H new ATOM 611 N GLU A 44 15.965 -0.654 3.729 1.00 0.00 N ATOM 612 CA GLU A 44 14.666 -0.909 4.337 1.00 0.00 C ATOM 613 C GLU A 44 13.953 0.409 4.606 1.00 0.00 C ATOM 614 O GLU A 44 14.587 1.408 4.953 1.00 0.00 O ATOM 615 CB GLU A 44 14.836 -1.710 5.625 1.00 0.00 C ATOM 616 CG GLU A 44 13.579 -2.439 6.065 1.00 0.00 C ATOM 617 CD GLU A 44 13.800 -3.245 7.321 1.00 0.00 C ATOM 618 OE1 GLU A 44 14.425 -4.332 7.237 1.00 0.00 O ATOM 619 OE2 GLU A 44 13.366 -2.797 8.401 1.00 0.00 O ATOM 0 H GLU A 44 16.530 0.042 4.217 1.00 0.00 H new ATOM 0 HA GLU A 44 14.057 -1.497 3.650 1.00 0.00 H new ATOM 0 HB2 GLU A 44 15.636 -2.437 5.487 1.00 0.00 H new ATOM 0 HB3 GLU A 44 15.151 -1.036 6.422 1.00 0.00 H new ATOM 0 HG2 GLU A 44 12.782 -1.715 6.235 1.00 0.00 H new ATOM 0 HG3 GLU A 44 13.245 -3.100 5.265 1.00 0.00 H new ATOM 626 N PHE A 45 12.631 0.405 4.475 1.00 0.00 N ATOM 627 CA PHE A 45 11.857 1.623 4.611 1.00 0.00 C ATOM 628 C PHE A 45 11.490 1.863 6.069 1.00 0.00 C ATOM 629 O PHE A 45 10.828 1.032 6.701 1.00 0.00 O ATOM 630 CB PHE A 45 10.586 1.533 3.749 1.00 0.00 C ATOM 631 CG PHE A 45 9.606 2.670 3.975 1.00 0.00 C ATOM 632 CD1 PHE A 45 9.895 3.944 3.529 1.00 0.00 C ATOM 633 CD2 PHE A 45 8.402 2.448 4.639 1.00 0.00 C ATOM 634 CE1 PHE A 45 9.016 4.979 3.739 1.00 0.00 C ATOM 635 CE2 PHE A 45 7.517 3.496 4.847 1.00 0.00 C ATOM 636 CZ PHE A 45 7.829 4.763 4.397 1.00 0.00 C ATOM 0 H PHE A 45 12.078 -0.429 4.275 1.00 0.00 H new ATOM 0 HA PHE A 45 12.461 2.463 4.267 1.00 0.00 H new ATOM 0 HB2 PHE A 45 10.873 1.517 2.697 1.00 0.00 H new ATOM 0 HB3 PHE A 45 10.084 0.588 3.957 1.00 0.00 H new ATOM 0 HD1 PHE A 45 10.823 4.129 3.009 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.157 1.458 4.993 1.00 0.00 H new ATOM 0 HE1 PHE A 45 9.260 5.970 3.384 1.00 0.00 H new ATOM 0 HE2 PHE A 45 6.584 3.320 5.361 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.143 5.581 4.561 1.00 0.00 H new ATOM 646 N ARG A 46 11.963 2.978 6.605 1.00 0.00 N ATOM 647 CA ARG A 46 11.632 3.357 7.971 1.00 0.00 C ATOM 648 C ARG A 46 10.389 4.234 8.008 1.00 0.00 C ATOM 649 O ARG A 46 9.385 3.888 8.628 1.00 0.00 O ATOM 650 CB ARG A 46 12.809 4.070 8.611 1.00 0.00 C ATOM 651 CG ARG A 46 14.022 3.179 8.820 1.00 0.00 C ATOM 652 CD ARG A 46 15.115 3.896 9.596 1.00 0.00 C ATOM 653 NE ARG A 46 14.642 4.395 10.891 1.00 0.00 N ATOM 654 CZ ARG A 46 15.347 4.351 12.022 1.00 0.00 C ATOM 655 NH1 ARG A 46 16.527 3.734 12.052 1.00 0.00 N ATOM 656 NH2 ARG A 46 14.873 4.903 13.130 1.00 0.00 N ATOM 0 H ARG A 46 12.574 3.634 6.118 1.00 0.00 H new ATOM 0 HA ARG A 46 11.418 2.451 8.538 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.094 4.916 7.985 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.497 4.476 9.573 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.725 2.278 9.357 1.00 0.00 H new ATOM 0 HG3 ARG A 46 14.411 2.860 7.853 1.00 0.00 H new ATOM 0 HD2 ARG A 46 15.951 3.215 9.755 1.00 0.00 H new ATOM 0 HD3 ARG A 46 15.491 4.730 9.003 1.00 0.00 H new ATOM 0 HE ARG A 46 13.709 4.804 10.929 1.00 0.00 H new ATOM 0 HH11 ARG A 46 16.894 3.293 11.208 1.00 0.00 H new ATOM 0 HH12 ARG A 46 17.064 3.702 12.919 1.00 0.00 H new ATOM 0 HH21 ARG A 46 13.964 5.365 13.121 1.00 0.00 H new ATOM 0 HH22 ARG A 46 15.418 4.866 13.992 1.00 0.00 H new ATOM 670 N GLN A 47 10.461 5.340 7.274 1.00 0.00 N ATOM 671 CA GLN A 47 9.379 6.338 7.254 1.00 0.00 C ATOM 672 C GLN A 47 9.767 7.502 6.344 1.00 0.00 C ATOM 673 O GLN A 47 10.920 7.568 5.900 1.00 0.00 O ATOM 674 CB GLN A 47 9.073 6.837 8.690 1.00 0.00 C ATOM 675 CG GLN A 47 10.298 7.321 9.451 1.00 0.00 C ATOM 676 CD GLN A 47 10.584 8.805 9.267 1.00 0.00 C ATOM 677 OE1 GLN A 47 9.539 9.611 9.147 1.00 0.00 O flip ATOM 678 NE2 GLN A 47 11.747 9.214 9.281 1.00 0.00 N flip ATOM 0 H GLN A 47 11.257 5.575 6.681 1.00 0.00 H new ATOM 0 HA GLN A 47 8.474 5.874 6.861 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.348 7.649 8.635 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.604 6.029 9.252 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.161 7.115 10.513 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.167 6.749 9.125 1.00 0.00 H new ATOM 0 HE21 GLN A 47 12.519 8.554 9.376 1.00 0.00 H new ATOM 0 HE22 GLN A 47 11.937 10.213 9.198 1.00 0.00 H new ATOM 687 N SER A 48 8.833 8.386 6.072 1.00 0.00 N ATOM 688 CA SER A 48 9.115 9.547 5.236 1.00 0.00 C ATOM 689 C SER A 48 8.799 10.836 5.984 1.00 0.00 C ATOM 690 O SER A 48 8.009 10.840 6.937 1.00 0.00 O ATOM 691 CB SER A 48 8.312 9.467 3.934 1.00 0.00 C ATOM 692 OG SER A 48 6.933 9.245 4.188 1.00 0.00 O ATOM 0 H SER A 48 7.873 8.330 6.413 1.00 0.00 H new ATOM 0 HA SER A 48 10.177 9.550 4.990 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.435 10.392 3.371 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.703 8.662 3.313 1.00 0.00 H new ATOM 0 HG SER A 48 6.447 9.200 3.338 1.00 0.00 H new ATOM 749 N PRO A 53 7.703 13.154 -1.006 1.00 0.00 N ATOM 750 CA PRO A 53 8.959 12.761 -1.662 1.00 0.00 C ATOM 751 C PRO A 53 10.156 12.489 -0.700 1.00 0.00 C ATOM 752 O PRO A 53 10.800 11.448 -0.831 1.00 0.00 O ATOM 753 CB PRO A 53 9.257 13.939 -2.610 1.00 0.00 C ATOM 754 CG PRO A 53 8.042 14.831 -2.575 1.00 0.00 C ATOM 755 CD PRO A 53 6.951 14.051 -1.888 1.00 0.00 C ATOM 0 HA PRO A 53 8.839 11.801 -2.164 1.00 0.00 H new ATOM 0 HB2 PRO A 53 10.146 14.481 -2.288 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.449 13.584 -3.622 1.00 0.00 H new ATOM 0 HG2 PRO A 53 8.255 15.754 -2.036 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.740 15.113 -3.584 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.280 14.701 -1.327 1.00 0.00 H new ATOM 0 HD3 PRO A 53 6.338 13.499 -2.600 1.00 0.00 H new ATOM 763 N PRO A 54 10.489 13.409 0.252 1.00 0.00 N ATOM 764 CA PRO A 54 11.552 13.158 1.236 1.00 0.00 C ATOM 765 C PRO A 54 11.288 11.916 2.078 1.00 0.00 C ATOM 766 O PRO A 54 10.455 11.914 2.980 1.00 0.00 O ATOM 767 CB PRO A 54 11.549 14.418 2.122 1.00 0.00 C ATOM 768 CG PRO A 54 10.261 15.093 1.840 1.00 0.00 C ATOM 769 CD PRO A 54 9.890 14.740 0.436 1.00 0.00 C ATOM 0 HA PRO A 54 12.509 12.973 0.748 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.633 14.157 3.177 1.00 0.00 H new ATOM 0 HB3 PRO A 54 12.393 15.067 1.886 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.491 14.765 2.538 1.00 0.00 H new ATOM 0 HG3 PRO A 54 10.356 16.173 1.955 1.00 0.00 H new ATOM 0 HD2 PRO A 54 8.809 14.717 0.299 1.00 0.00 H new ATOM 0 HD3 PRO A 54 10.286 15.462 -0.278 1.00 0.00 H new ATOM 777 N VAL A 55 12.032 10.857 1.771 1.00 0.00 N ATOM 778 CA VAL A 55 11.825 9.557 2.399 1.00 0.00 C ATOM 779 C VAL A 55 13.115 9.095 3.094 1.00 0.00 C ATOM 780 O VAL A 55 14.200 9.209 2.535 1.00 0.00 O ATOM 781 CB VAL A 55 11.353 8.493 1.383 1.00 0.00 C ATOM 782 CG1 VAL A 55 12.319 8.364 0.212 1.00 0.00 C ATOM 783 CG2 VAL A 55 11.138 7.148 2.070 1.00 0.00 C ATOM 0 H VAL A 55 12.788 10.875 1.087 1.00 0.00 H new ATOM 0 HA VAL A 55 11.035 9.672 3.142 1.00 0.00 H new ATOM 0 HB VAL A 55 10.398 8.825 0.977 1.00 0.00 H new ATOM 0 HG11 VAL A 55 11.952 7.606 -0.480 1.00 0.00 H new ATOM 0 HG12 VAL A 55 12.395 9.321 -0.304 1.00 0.00 H new ATOM 0 HG13 VAL A 55 13.302 8.072 0.582 1.00 0.00 H new ATOM 0 HG21 VAL A 55 10.806 6.414 1.336 1.00 0.00 H new ATOM 0 HG22 VAL A 55 12.074 6.815 2.519 1.00 0.00 H new ATOM 0 HG23 VAL A 55 10.380 7.253 2.847 1.00 0.00 H new ATOM 793 N GLN A 56 12.969 8.568 4.302 1.00 0.00 N ATOM 794 CA GLN A 56 14.130 8.164 5.078 1.00 0.00 C ATOM 795 C GLN A 56 14.324 6.654 5.000 1.00 0.00 C ATOM 796 O GLN A 56 13.507 5.872 5.494 1.00 0.00 O ATOM 797 CB GLN A 56 13.970 8.629 6.534 1.00 0.00 C ATOM 798 CG GLN A 56 15.229 8.499 7.374 1.00 0.00 C ATOM 799 CD GLN A 56 15.222 9.430 8.562 1.00 0.00 C ATOM 800 OE1 GLN A 56 14.639 10.515 8.514 1.00 0.00 O ATOM 801 NE2 GLN A 56 15.876 9.032 9.633 1.00 0.00 N ATOM 0 H GLN A 56 12.071 8.412 4.760 1.00 0.00 H new ATOM 0 HA GLN A 56 15.021 8.635 4.662 1.00 0.00 H new ATOM 0 HB2 GLN A 56 13.651 9.671 6.537 1.00 0.00 H new ATOM 0 HB3 GLN A 56 13.174 8.051 7.002 1.00 0.00 H new ATOM 0 HG2 GLN A 56 15.327 7.471 7.721 1.00 0.00 H new ATOM 0 HG3 GLN A 56 16.100 8.710 6.754 1.00 0.00 H new ATOM 0 HE21 GLN A 56 16.347 8.127 9.636 1.00 0.00 H new ATOM 0 HE22 GLN A 56 15.912 9.628 10.460 1.00 0.00 H new ATOM 810 N VAL A 57 15.395 6.242 4.345 1.00 0.00 N ATOM 811 CA VAL A 57 15.682 4.841 4.117 1.00 0.00 C ATOM 812 C VAL A 57 17.031 4.466 4.705 1.00 0.00 C ATOM 813 O VAL A 57 18.035 5.181 4.507 1.00 0.00 O ATOM 814 CB VAL A 57 15.680 4.507 2.612 1.00 0.00 C ATOM 815 CG1 VAL A 57 16.025 3.043 2.362 1.00 0.00 C ATOM 816 CG2 VAL A 57 14.319 4.840 1.982 1.00 0.00 C ATOM 0 H VAL A 57 16.093 6.876 3.955 1.00 0.00 H new ATOM 0 HA VAL A 57 14.897 4.267 4.609 1.00 0.00 H new ATOM 0 HB VAL A 57 16.448 5.122 2.143 1.00 0.00 H new ATOM 0 HG11 VAL A 57 16.014 2.844 1.290 1.00 0.00 H new ATOM 0 HG12 VAL A 57 17.017 2.830 2.760 1.00 0.00 H new ATOM 0 HG13 VAL A 57 15.291 2.407 2.856 1.00 0.00 H new ATOM 0 HG21 VAL A 57 14.340 4.596 0.920 1.00 0.00 H new ATOM 0 HG22 VAL A 57 13.539 4.258 2.472 1.00 0.00 H new ATOM 0 HG23 VAL A 57 14.111 5.903 2.106 1.00 0.00 H new ATOM 826 N PHE A 58 17.081 3.350 5.429 1.00 0.00 N ATOM 827 CA PHE A 58 18.330 2.833 5.935 1.00 0.00 C ATOM 828 C PHE A 58 18.822 1.741 4.983 1.00 0.00 C ATOM 829 O PHE A 58 18.070 0.825 4.645 1.00 0.00 O ATOM 830 CB PHE A 58 18.156 2.247 7.328 1.00 0.00 C ATOM 831 CG PHE A 58 19.456 1.875 7.995 1.00 0.00 C ATOM 832 CD1 PHE A 58 20.171 2.826 8.700 1.00 0.00 C ATOM 833 CD2 PHE A 58 19.950 0.579 7.911 1.00 0.00 C ATOM 834 CE1 PHE A 58 21.361 2.487 9.304 1.00 0.00 C ATOM 835 CE2 PHE A 58 21.146 0.243 8.517 1.00 0.00 C ATOM 836 CZ PHE A 58 21.852 1.203 9.211 1.00 0.00 C ATOM 0 H PHE A 58 16.263 2.792 5.674 1.00 0.00 H new ATOM 0 HA PHE A 58 19.053 3.646 5.998 1.00 0.00 H new ATOM 0 HB2 PHE A 58 17.630 2.969 7.953 1.00 0.00 H new ATOM 0 HB3 PHE A 58 17.524 1.361 7.264 1.00 0.00 H new ATOM 0 HD1 PHE A 58 19.796 3.836 8.777 1.00 0.00 H new ATOM 0 HD2 PHE A 58 19.395 -0.172 7.368 1.00 0.00 H new ATOM 0 HE1 PHE A 58 21.914 3.233 9.855 1.00 0.00 H new ATOM 0 HE2 PHE A 58 21.525 -0.766 8.447 1.00 0.00 H new ATOM 0 HZ PHE A 58 22.790 0.948 9.682 1.00 0.00 H new ATOM 846 N TRP A 59 20.072 1.832 4.573 1.00 0.00 N ATOM 847 CA TRP A 59 20.590 0.948 3.552 1.00 0.00 C ATOM 848 C TRP A 59 21.364 -0.201 4.172 1.00 0.00 C ATOM 849 O TRP A 59 22.348 0.022 4.878 1.00 0.00 O ATOM 850 CB TRP A 59 21.437 1.729 2.560 1.00 0.00 C ATOM 851 CG TRP A 59 20.637 2.771 1.839 1.00 0.00 C ATOM 852 CD1 TRP A 59 20.571 4.105 2.140 1.00 0.00 C ATOM 853 CD2 TRP A 59 19.787 2.571 0.708 1.00 0.00 C ATOM 854 NE1 TRP A 59 19.730 4.740 1.253 1.00 0.00 N ATOM 855 CE2 TRP A 59 19.242 3.817 0.367 1.00 0.00 C ATOM 856 CE3 TRP A 59 19.442 1.453 -0.067 1.00 0.00 C ATOM 857 CZ2 TRP A 59 18.366 3.980 -0.691 1.00 0.00 C ATOM 858 CZ3 TRP A 59 18.568 1.623 -1.127 1.00 0.00 C ATOM 859 CH2 TRP A 59 18.029 2.877 -1.427 1.00 0.00 C ATOM 0 H TRP A 59 20.746 2.509 4.932 1.00 0.00 H new ATOM 0 HA TRP A 59 19.752 0.513 3.006 1.00 0.00 H new ATOM 0 HB2 TRP A 59 22.264 2.206 3.086 1.00 0.00 H new ATOM 0 HB3 TRP A 59 21.874 1.042 1.836 1.00 0.00 H new ATOM 0 HD1 TRP A 59 21.098 4.586 2.950 1.00 0.00 H new ATOM 0 HE1 TRP A 59 19.507 5.735 1.256 1.00 0.00 H new ATOM 0 HE3 TRP A 59 19.850 0.479 0.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 17.959 4.952 -0.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 18.298 0.771 -1.733 1.00 0.00 H new ATOM 0 HH2 TRP A 59 17.337 2.977 -2.251 1.00 0.00 H new ATOM 870 N GLU A 60 20.927 -1.410 3.907 1.00 0.00 N ATOM 871 CA GLU A 60 21.546 -2.628 4.441 1.00 0.00 C ATOM 872 C GLU A 60 22.981 -2.761 3.991 1.00 0.00 C ATOM 873 O GLU A 60 23.890 -2.923 4.814 1.00 0.00 O ATOM 874 CB GLU A 60 20.766 -3.855 3.966 1.00 0.00 C ATOM 875 CG GLU A 60 19.279 -3.797 4.282 1.00 0.00 C ATOM 876 CD GLU A 60 18.995 -3.929 5.765 1.00 0.00 C ATOM 877 OE1 GLU A 60 19.116 -2.906 6.473 1.00 0.00 O ATOM 878 OE2 GLU A 60 18.665 -5.035 6.230 1.00 0.00 O ATOM 0 H GLU A 60 20.122 -1.591 3.308 1.00 0.00 H new ATOM 0 HA GLU A 60 21.525 -2.561 5.529 1.00 0.00 H new ATOM 0 HB2 GLU A 60 20.895 -3.962 2.889 1.00 0.00 H new ATOM 0 HB3 GLU A 60 21.192 -4.746 4.428 1.00 0.00 H new ATOM 0 HG2 GLU A 60 18.870 -2.854 3.920 1.00 0.00 H new ATOM 0 HG3 GLU A 60 18.765 -4.594 3.745 1.00 0.00 H new ATOM 885 N SER A 61 23.176 -2.667 2.685 1.00 0.00 N ATOM 886 CA SER A 61 24.485 -2.842 2.071 1.00 0.00 C ATOM 887 C SER A 61 25.489 -1.766 2.498 1.00 0.00 C ATOM 888 O SER A 61 26.660 -2.046 2.721 1.00 0.00 O ATOM 889 CB SER A 61 24.337 -2.858 0.549 1.00 0.00 C ATOM 890 OG SER A 61 23.459 -1.833 0.106 1.00 0.00 O ATOM 0 H SER A 61 22.430 -2.467 2.019 1.00 0.00 H new ATOM 0 HA SER A 61 24.885 -3.795 2.417 1.00 0.00 H new ATOM 0 HB2 SER A 61 25.315 -2.728 0.085 1.00 0.00 H new ATOM 0 HB3 SER A 61 23.958 -3.828 0.228 1.00 0.00 H new ATOM 0 HG SER A 61 23.961 -1.177 -0.421 1.00 0.00 H new ATOM 896 N THR A 62 25.010 -0.551 2.630 1.00 0.00 N ATOM 897 CA THR A 62 25.880 0.565 2.981 1.00 0.00 C ATOM 898 C THR A 62 26.000 0.713 4.506 1.00 0.00 C ATOM 899 O THR A 62 27.100 0.721 5.064 1.00 0.00 O ATOM 900 CB THR A 62 25.373 1.878 2.371 1.00 0.00 C ATOM 901 OG1 THR A 62 24.952 1.639 1.017 1.00 0.00 O ATOM 902 CG2 THR A 62 26.476 2.921 2.368 1.00 0.00 C ATOM 0 H THR A 62 24.029 -0.303 2.502 1.00 0.00 H new ATOM 0 HA THR A 62 26.866 0.348 2.570 1.00 0.00 H new ATOM 0 HB THR A 62 24.538 2.244 2.968 1.00 0.00 H new ATOM 0 HG1 THR A 62 24.626 2.475 0.624 1.00 0.00 H new ATOM 0 HG21 THR A 62 26.100 3.847 1.932 1.00 0.00 H new ATOM 0 HG22 THR A 62 26.803 3.108 3.391 1.00 0.00 H new ATOM 0 HG23 THR A 62 27.318 2.558 1.779 1.00 0.00 H new ATOM 910 N GLY A 63 24.866 0.831 5.176 1.00 0.00 N ATOM 911 CA GLY A 63 24.850 0.901 6.629 1.00 0.00 C ATOM 912 C GLY A 63 24.659 2.314 7.138 1.00 0.00 C ATOM 913 O GLY A 63 24.999 2.647 8.276 1.00 0.00 O ATOM 0 H GLY A 63 23.946 0.880 4.739 1.00 0.00 H new ATOM 0 HA2 GLY A 63 24.049 0.269 7.011 1.00 0.00 H new ATOM 0 HA3 GLY A 63 25.786 0.501 7.019 1.00 0.00 H new ATOM 917 N ARG A 64 24.121 3.172 6.277 1.00 0.00 N ATOM 918 CA ARG A 64 23.872 4.555 6.638 1.00 0.00 C ATOM 919 C ARG A 64 22.449 4.945 6.235 1.00 0.00 C ATOM 920 O ARG A 64 21.945 4.449 5.231 1.00 0.00 O ATOM 921 CB ARG A 64 24.895 5.480 5.972 1.00 0.00 C ATOM 922 CG ARG A 64 24.876 5.442 4.448 1.00 0.00 C ATOM 923 CD ARG A 64 26.177 5.972 3.854 1.00 0.00 C ATOM 924 NE ARG A 64 26.403 7.369 4.165 1.00 0.00 N ATOM 925 CZ ARG A 64 27.624 7.929 4.278 1.00 0.00 C ATOM 926 NH1 ARG A 64 28.713 7.160 4.116 1.00 0.00 N ATOM 927 NH2 ARG A 64 27.755 9.209 4.535 1.00 0.00 N ATOM 0 H ARG A 64 23.850 2.929 5.324 1.00 0.00 H new ATOM 0 HA ARG A 64 23.976 4.662 7.718 1.00 0.00 H new ATOM 0 HB2 ARG A 64 24.711 6.503 6.301 1.00 0.00 H new ATOM 0 HB3 ARG A 64 25.892 5.209 6.318 1.00 0.00 H new ATOM 0 HG2 ARG A 64 24.713 4.418 4.112 1.00 0.00 H new ATOM 0 HG3 ARG A 64 24.039 6.036 4.080 1.00 0.00 H new ATOM 0 HD2 ARG A 64 27.011 5.380 4.230 1.00 0.00 H new ATOM 0 HD3 ARG A 64 26.157 5.843 2.772 1.00 0.00 H new ATOM 0 HE ARG A 64 25.588 7.966 4.307 1.00 0.00 H new ATOM 0 HH11 ARG A 64 28.610 6.166 3.910 1.00 0.00 H new ATOM 0 HH12 ARG A 64 29.643 7.570 4.199 1.00 0.00 H new ATOM 0 HH21 ARG A 64 26.927 9.793 4.652 1.00 0.00 H new ATOM 0 HH22 ARG A 64 28.685 9.620 4.618 1.00 0.00 H new ATOM 941 N THR A 65 21.796 5.779 7.033 1.00 0.00 N ATOM 942 CA THR A 65 20.487 6.281 6.690 1.00 0.00 C ATOM 943 C THR A 65 20.601 7.436 5.701 1.00 0.00 C ATOM 944 O THR A 65 21.525 8.249 5.808 1.00 0.00 O ATOM 945 CB THR A 65 19.724 6.768 7.936 1.00 0.00 C ATOM 946 OG1 THR A 65 20.079 5.952 9.056 1.00 0.00 O ATOM 947 CG2 THR A 65 18.217 6.695 7.725 1.00 0.00 C ATOM 0 H THR A 65 22.159 6.119 7.924 1.00 0.00 H new ATOM 0 HA THR A 65 19.935 5.457 6.238 1.00 0.00 H new ATOM 0 HB THR A 65 19.997 7.807 8.119 1.00 0.00 H new ATOM 0 HG1 THR A 65 19.596 6.260 9.851 1.00 0.00 H new ATOM 0 HG21 THR A 65 17.707 7.045 8.622 1.00 0.00 H new ATOM 0 HG22 THR A 65 17.937 7.323 6.879 1.00 0.00 H new ATOM 0 HG23 THR A 65 17.928 5.664 7.522 1.00 0.00 H new ATOM 955 N TYR A 66 19.684 7.503 4.758 1.00 0.00 N ATOM 956 CA TYR A 66 19.713 8.556 3.757 1.00 0.00 C ATOM 957 C TYR A 66 18.301 8.911 3.305 1.00 0.00 C ATOM 958 O TYR A 66 17.427 8.048 3.256 1.00 0.00 O ATOM 959 CB TYR A 66 20.569 8.102 2.575 1.00 0.00 C ATOM 960 CG TYR A 66 20.647 9.074 1.418 1.00 0.00 C ATOM 961 CD1 TYR A 66 21.103 10.378 1.615 1.00 0.00 C ATOM 962 CD2 TYR A 66 20.245 8.696 0.147 1.00 0.00 C ATOM 963 CE1 TYR A 66 21.163 11.267 0.554 1.00 0.00 C ATOM 964 CE2 TYR A 66 20.301 9.585 -0.917 1.00 0.00 C ATOM 965 CZ TYR A 66 20.768 10.870 -0.697 1.00 0.00 C ATOM 966 OH TYR A 66 20.812 11.745 -1.745 1.00 0.00 O ATOM 0 H TYR A 66 18.911 6.845 4.661 1.00 0.00 H new ATOM 0 HA TYR A 66 20.153 9.454 4.191 1.00 0.00 H new ATOM 0 HB2 TYR A 66 21.580 7.909 2.934 1.00 0.00 H new ATOM 0 HB3 TYR A 66 20.175 7.155 2.206 1.00 0.00 H new ATOM 0 HD1 TYR A 66 21.411 10.696 2.600 1.00 0.00 H new ATOM 0 HD2 TYR A 66 19.882 7.692 -0.018 1.00 0.00 H new ATOM 0 HE1 TYR A 66 21.521 12.273 0.713 1.00 0.00 H new ATOM 0 HE2 TYR A 66 19.985 9.279 -1.903 1.00 0.00 H new ATOM 0 HH TYR A 66 21.666 12.225 -1.735 1.00 0.00 H new ATOM 976 N TRP A 67 18.099 10.189 2.971 1.00 0.00 N ATOM 977 CA TRP A 67 16.803 10.602 2.417 1.00 0.00 C ATOM 978 C TRP A 67 16.851 10.448 0.916 1.00 0.00 C ATOM 979 O TRP A 67 17.618 11.133 0.231 1.00 0.00 O ATOM 980 CB TRP A 67 16.474 12.052 2.804 1.00 0.00 C ATOM 981 CG TRP A 67 16.341 12.265 4.280 1.00 0.00 C ATOM 982 CD1 TRP A 67 15.624 11.487 5.152 1.00 0.00 C ATOM 983 CD2 TRP A 67 16.907 13.318 5.053 1.00 0.00 C ATOM 984 NE1 TRP A 67 15.745 11.986 6.426 1.00 0.00 N ATOM 985 CE2 TRP A 67 16.529 13.118 6.404 1.00 0.00 C ATOM 986 CE3 TRP A 67 17.737 14.413 4.758 1.00 0.00 C ATOM 987 CZ2 TRP A 67 16.927 13.958 7.436 1.00 0.00 C ATOM 988 CZ3 TRP A 67 18.134 15.243 5.779 1.00 0.00 C ATOM 989 CH2 TRP A 67 17.722 15.017 7.095 1.00 0.00 C ATOM 0 H TRP A 67 18.789 10.934 3.069 1.00 0.00 H new ATOM 0 HA TRP A 67 16.015 9.971 2.828 1.00 0.00 H new ATOM 0 HB2 TRP A 67 17.256 12.708 2.420 1.00 0.00 H new ATOM 0 HB3 TRP A 67 15.544 12.346 2.318 1.00 0.00 H new ATOM 0 HD1 TRP A 67 15.051 10.614 4.878 1.00 0.00 H new ATOM 0 HE1 TRP A 67 15.320 11.581 7.260 1.00 0.00 H new ATOM 0 HE3 TRP A 67 18.058 14.600 3.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 16.623 13.783 8.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 18.775 16.084 5.561 1.00 0.00 H new ATOM 0 HH2 TRP A 67 18.042 15.701 7.868 1.00 0.00 H new ATOM 1000 N VAL A 68 16.041 9.534 0.395 1.00 0.00 N ATOM 1001 CA VAL A 68 16.076 9.162 -1.025 1.00 0.00 C ATOM 1002 C VAL A 68 14.856 9.743 -1.761 1.00 0.00 C ATOM 1003 O VAL A 68 14.265 10.726 -1.316 1.00 0.00 O ATOM 1004 CB VAL A 68 16.097 7.624 -1.191 1.00 0.00 C ATOM 1005 CG1 VAL A 68 16.872 7.221 -2.433 1.00 0.00 C ATOM 1006 CG2 VAL A 68 16.684 6.953 0.043 1.00 0.00 C ATOM 0 H VAL A 68 15.341 9.028 0.938 1.00 0.00 H new ATOM 0 HA VAL A 68 16.987 9.574 -1.458 1.00 0.00 H new ATOM 0 HB VAL A 68 15.067 7.288 -1.308 1.00 0.00 H new ATOM 0 HG11 VAL A 68 16.871 6.135 -2.526 1.00 0.00 H new ATOM 0 HG12 VAL A 68 16.403 7.661 -3.313 1.00 0.00 H new ATOM 0 HG13 VAL A 68 17.899 7.578 -2.353 1.00 0.00 H new ATOM 0 HG21 VAL A 68 16.688 5.872 -0.098 1.00 0.00 H new ATOM 0 HG22 VAL A 68 17.705 7.303 0.196 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.080 7.203 0.915 1.00 0.00 H new ATOM 1016 N HIS A 69 14.488 9.126 -2.887 1.00 0.00 N ATOM 1017 CA HIS A 69 13.456 9.664 -3.741 1.00 0.00 C ATOM 1018 C HIS A 69 12.600 8.499 -4.205 1.00 0.00 C ATOM 1019 O HIS A 69 13.120 7.488 -4.652 1.00 0.00 O ATOM 1020 CB HIS A 69 14.056 10.417 -4.938 1.00 0.00 C ATOM 1021 CG HIS A 69 14.544 11.809 -4.602 1.00 0.00 C ATOM 1022 ND1 HIS A 69 15.750 12.080 -3.987 1.00 0.00 N ATOM 1023 CD2 HIS A 69 13.942 12.994 -4.795 1.00 0.00 C ATOM 1024 CE1 HIS A 69 15.860 13.397 -3.837 1.00 0.00 C ATOM 1025 NE2 HIS A 69 14.787 13.959 -4.313 1.00 0.00 N ATOM 0 H HIS A 69 14.897 8.253 -3.219 1.00 0.00 H new ATOM 0 HA HIS A 69 12.853 10.387 -3.192 1.00 0.00 H new ATOM 0 HB2 HIS A 69 14.887 9.838 -5.340 1.00 0.00 H new ATOM 0 HB3 HIS A 69 13.305 10.486 -5.725 1.00 0.00 H new ATOM 0 HD2 HIS A 69 12.974 13.156 -5.245 1.00 0.00 H new ATOM 0 HE1 HIS A 69 16.699 13.913 -3.394 1.00 0.00 H new ATOM 0 HE2 HIS A 69 14.603 14.962 -4.325 1.00 0.00 H new ATOM 1034 N TRP A 70 11.269 8.639 -4.122 1.00 0.00 N ATOM 1035 CA TRP A 70 10.353 7.545 -4.438 1.00 0.00 C ATOM 1036 C TRP A 70 10.526 7.006 -5.861 1.00 0.00 C ATOM 1037 O TRP A 70 10.457 5.796 -6.082 1.00 0.00 O ATOM 1038 CB TRP A 70 8.909 8.002 -4.222 1.00 0.00 C ATOM 1039 CG TRP A 70 8.598 8.328 -2.784 1.00 0.00 C ATOM 1040 CD1 TRP A 70 8.492 9.573 -2.230 1.00 0.00 C ATOM 1041 CD2 TRP A 70 8.360 7.393 -1.732 1.00 0.00 C ATOM 1042 NE1 TRP A 70 8.215 9.452 -0.880 1.00 0.00 N ATOM 1043 CE2 TRP A 70 8.130 8.124 -0.560 1.00 0.00 C ATOM 1044 CE3 TRP A 70 8.331 6.009 -1.671 1.00 0.00 C ATOM 1045 CZ2 TRP A 70 7.867 7.532 0.658 1.00 0.00 C ATOM 1046 CZ3 TRP A 70 8.067 5.395 -0.459 1.00 0.00 C ATOM 1047 CH2 TRP A 70 7.830 6.154 0.691 1.00 0.00 C ATOM 0 H TRP A 70 10.807 9.503 -3.838 1.00 0.00 H new ATOM 0 HA TRP A 70 10.594 6.724 -3.763 1.00 0.00 H new ATOM 0 HB2 TRP A 70 8.717 8.881 -4.837 1.00 0.00 H new ATOM 0 HB3 TRP A 70 8.232 7.220 -4.565 1.00 0.00 H new ATOM 0 HD1 TRP A 70 8.607 10.505 -2.763 1.00 0.00 H new ATOM 0 HE1 TRP A 70 8.094 10.227 -0.228 1.00 0.00 H new ATOM 0 HE3 TRP A 70 8.512 5.418 -2.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 7.698 8.122 1.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 8.044 4.317 -0.401 1.00 0.00 H new ATOM 0 HH2 TRP A 70 7.614 5.652 1.622 1.00 0.00 H new ATOM 1058 N HIS A 71 10.765 7.897 -6.826 1.00 0.00 N ATOM 1059 CA HIS A 71 10.841 7.500 -8.234 1.00 0.00 C ATOM 1060 C HIS A 71 12.006 6.516 -8.511 1.00 0.00 C ATOM 1061 O HIS A 71 12.012 5.851 -9.536 1.00 0.00 O ATOM 1062 CB HIS A 71 10.972 8.733 -9.144 1.00 0.00 C ATOM 1063 CG HIS A 71 12.372 9.280 -9.256 1.00 0.00 C ATOM 1064 ND1 HIS A 71 13.175 9.884 -8.345 1.00 0.00 N flip ATOM 1065 CD2 HIS A 71 13.095 9.223 -10.433 1.00 0.00 C flip ATOM 1066 CE1 HIS A 71 14.357 10.168 -9.000 1.00 0.00 C flip ATOM 1067 NE2 HIS A 71 14.270 9.758 -10.247 1.00 0.00 N flip ATOM 0 H HIS A 71 10.909 8.893 -6.660 1.00 0.00 H new ATOM 0 HA HIS A 71 9.910 6.981 -8.460 1.00 0.00 H new ATOM 0 HB2 HIS A 71 10.616 8.473 -10.141 1.00 0.00 H new ATOM 0 HB3 HIS A 71 10.317 9.519 -8.767 1.00 0.00 H new ATOM 0 HD2 HIS A 71 12.742 8.801 -11.362 1.00 0.00 H new ATOM 0 HE1 HIS A 71 15.217 10.650 -8.559 1.00 0.00 H new ATOM 0 HE2 HIS A 71 15.001 9.844 -10.953 1.00 0.00 H new ATOM 1076 N MET A 72 12.982 6.472 -7.609 1.00 0.00 N ATOM 1077 CA MET A 72 14.186 5.689 -7.850 1.00 0.00 C ATOM 1078 C MET A 72 14.261 4.467 -6.961 1.00 0.00 C ATOM 1079 O MET A 72 15.263 3.746 -6.944 1.00 0.00 O ATOM 1080 CB MET A 72 15.425 6.585 -7.637 1.00 0.00 C ATOM 1081 CG MET A 72 15.736 6.860 -6.177 1.00 0.00 C ATOM 1082 SD MET A 72 16.457 8.492 -5.893 1.00 0.00 S ATOM 1083 CE MET A 72 17.886 8.436 -6.967 1.00 0.00 C ATOM 0 H MET A 72 12.963 6.963 -6.715 1.00 0.00 H new ATOM 0 HA MET A 72 14.157 5.331 -8.879 1.00 0.00 H new ATOM 0 HB2 MET A 72 16.290 6.110 -8.100 1.00 0.00 H new ATOM 0 HB3 MET A 72 15.269 7.534 -8.151 1.00 0.00 H new ATOM 0 HG2 MET A 72 14.819 6.769 -5.594 1.00 0.00 H new ATOM 0 HG3 MET A 72 16.424 6.098 -5.810 1.00 0.00 H new ATOM 0 HE1 MET A 72 18.786 8.640 -6.386 1.00 0.00 H new ATOM 0 HE2 MET A 72 17.963 7.447 -7.419 1.00 0.00 H new ATOM 0 HE3 MET A 72 17.782 9.186 -7.751 1.00 0.00 H new ATOM 1093 N LEU A 73 13.193 4.222 -6.221 1.00 0.00 N ATOM 1094 CA LEU A 73 13.143 3.103 -5.296 1.00 0.00 C ATOM 1095 C LEU A 73 12.318 1.967 -5.860 1.00 0.00 C ATOM 1096 O LEU A 73 11.200 2.166 -6.336 1.00 0.00 O ATOM 1097 CB LEU A 73 12.576 3.560 -3.948 1.00 0.00 C ATOM 1098 CG LEU A 73 13.408 4.576 -3.191 1.00 0.00 C ATOM 1099 CD1 LEU A 73 12.696 4.990 -1.914 1.00 0.00 C ATOM 1100 CD2 LEU A 73 14.802 4.028 -2.876 1.00 0.00 C ATOM 0 H LEU A 73 12.344 4.787 -6.244 1.00 0.00 H new ATOM 0 HA LEU A 73 14.159 2.737 -5.146 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.586 3.983 -4.117 1.00 0.00 H new ATOM 0 HB3 LEU A 73 12.444 2.683 -3.315 1.00 0.00 H new ATOM 0 HG LEU A 73 13.532 5.453 -3.826 1.00 0.00 H new ATOM 0 HD11 LEU A 73 13.303 5.720 -1.379 1.00 0.00 H new ATOM 0 HD12 LEU A 73 11.731 5.433 -2.162 1.00 0.00 H new ATOM 0 HD13 LEU A 73 12.542 4.115 -1.283 1.00 0.00 H new ATOM 0 HD21 LEU A 73 15.374 4.780 -2.333 1.00 0.00 H new ATOM 0 HD22 LEU A 73 14.710 3.130 -2.265 1.00 0.00 H new ATOM 0 HD23 LEU A 73 15.315 3.783 -3.806 1.00 0.00 H new ATOM 1112 N GLU A 74 12.877 0.777 -5.814 1.00 0.00 N ATOM 1113 CA GLU A 74 12.164 -0.410 -6.231 1.00 0.00 C ATOM 1114 C GLU A 74 11.662 -1.150 -4.989 1.00 0.00 C ATOM 1115 O GLU A 74 12.428 -1.368 -4.056 1.00 0.00 O ATOM 1116 CB GLU A 74 13.082 -1.307 -7.068 1.00 0.00 C ATOM 1117 CG GLU A 74 12.407 -2.551 -7.638 1.00 0.00 C ATOM 1118 CD GLU A 74 13.271 -3.236 -8.677 1.00 0.00 C ATOM 1119 OE1 GLU A 74 14.275 -3.875 -8.300 1.00 0.00 O ATOM 1120 OE2 GLU A 74 12.939 -3.152 -9.884 1.00 0.00 O ATOM 0 H GLU A 74 13.829 0.606 -5.490 1.00 0.00 H new ATOM 0 HA GLU A 74 11.310 -0.133 -6.850 1.00 0.00 H new ATOM 0 HB2 GLU A 74 13.488 -0.720 -7.892 1.00 0.00 H new ATOM 0 HB3 GLU A 74 13.925 -1.618 -6.451 1.00 0.00 H new ATOM 0 HG2 GLU A 74 12.189 -3.249 -6.829 1.00 0.00 H new ATOM 0 HG3 GLU A 74 11.452 -2.274 -8.085 1.00 0.00 H new ATOM 1127 N ILE A 75 10.398 -1.529 -4.991 1.00 0.00 N ATOM 1128 CA ILE A 75 9.814 -2.111 -3.794 1.00 0.00 C ATOM 1129 C ILE A 75 10.017 -3.621 -3.757 1.00 0.00 C ATOM 1130 O ILE A 75 9.671 -4.340 -4.709 1.00 0.00 O ATOM 1131 CB ILE A 75 8.319 -1.769 -3.623 1.00 0.00 C ATOM 1132 CG1 ILE A 75 7.466 -2.348 -4.758 1.00 0.00 C ATOM 1133 CG2 ILE A 75 8.136 -0.258 -3.566 1.00 0.00 C ATOM 1134 CD1 ILE A 75 5.991 -2.118 -4.578 1.00 0.00 C ATOM 0 H ILE A 75 9.766 -1.448 -5.788 1.00 0.00 H new ATOM 0 HA ILE A 75 10.343 -1.661 -2.954 1.00 0.00 H new ATOM 0 HB ILE A 75 7.983 -2.220 -2.689 1.00 0.00 H new ATOM 0 HG12 ILE A 75 7.782 -1.904 -5.702 1.00 0.00 H new ATOM 0 HG13 ILE A 75 7.652 -3.419 -4.831 1.00 0.00 H new ATOM 0 HG21 ILE A 75 7.078 -0.024 -3.445 1.00 0.00 H new ATOM 0 HG22 ILE A 75 8.695 0.145 -2.722 1.00 0.00 H new ATOM 0 HG23 ILE A 75 8.503 0.188 -4.490 1.00 0.00 H new ATOM 0 HD11 ILE A 75 5.450 -2.554 -5.418 1.00 0.00 H new ATOM 0 HD12 ILE A 75 5.660 -2.586 -3.651 1.00 0.00 H new ATOM 0 HD13 ILE A 75 5.792 -1.047 -4.535 1.00 0.00 H new ATOM 1146 N LEU A 76 10.612 -4.091 -2.684 1.00 0.00 N ATOM 1147 CA LEU A 76 10.798 -5.510 -2.484 1.00 0.00 C ATOM 1148 C LEU A 76 9.796 -5.992 -1.465 1.00 0.00 C ATOM 1149 O LEU A 76 9.352 -7.149 -1.505 1.00 0.00 O ATOM 1150 CB LEU A 76 12.223 -5.806 -2.014 1.00 0.00 C ATOM 1151 CG LEU A 76 13.326 -5.351 -2.959 1.00 0.00 C ATOM 1152 CD1 LEU A 76 14.689 -5.641 -2.369 1.00 0.00 C ATOM 1153 CD2 LEU A 76 13.188 -6.036 -4.325 1.00 0.00 C ATOM 0 H LEU A 76 10.977 -3.507 -1.932 1.00 0.00 H new ATOM 0 HA LEU A 76 10.643 -6.034 -3.427 1.00 0.00 H new ATOM 0 HB2 LEU A 76 12.376 -5.328 -1.046 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.321 -6.880 -1.858 1.00 0.00 H new ATOM 0 HG LEU A 76 13.227 -4.274 -3.097 1.00 0.00 H new ATOM 0 HD11 LEU A 76 15.463 -5.308 -3.060 1.00 0.00 H new ATOM 0 HD12 LEU A 76 14.796 -5.111 -1.422 1.00 0.00 H new ATOM 0 HD13 LEU A 76 14.791 -6.713 -2.199 1.00 0.00 H new ATOM 0 HD21 LEU A 76 13.986 -5.696 -4.985 1.00 0.00 H new ATOM 0 HD22 LEU A 76 13.257 -7.116 -4.199 1.00 0.00 H new ATOM 0 HD23 LEU A 76 12.223 -5.782 -4.763 1.00 0.00 H new