USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 487 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 59 LYS NZ :NH3+ 175:sc= -1.01 (180deg=-1.18) USER MOD Set 1.2: A 60 HIS :FLIP no HD1:sc= -3.21 F(o=-6.2!,f=-4.2) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.477 USER MOD Single : A 12 LYS NZ :NH3+ -129:sc= -1.66! (180deg=-4.53!) USER MOD Single : A 14 GLN :FLIP amide:sc= 0.238 F(o=-0.72,f=0.24) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 25 CYS SG : rot 33:sc= 0.426 USER MOD Single : A 26 GLN : amide:sc= 0.174 X(o=0.17,f=-0.022) USER MOD Single : A 33 TYR OH : rot 113:sc= 0.446 USER MOD Single : A 34 GLN : amide:sc= -1.45 K(o=-1.5,f=-2.4!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 THR OG1 : rot -73:sc= 0.897 USER MOD Single : A 49 GLN : amide:sc= -0.659 K(o=-0.66,f=-1.3!) USER MOD Single : A 54 THR OG1 : rot 87:sc= 0.593 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 134 N THR A 11 12.068 -3.064 -7.351 1.00 0.00 N ATOM 135 CA THR A 11 12.159 -2.162 -8.491 1.00 0.00 C ATOM 136 C THR A 11 10.964 -1.217 -8.542 1.00 0.00 C ATOM 137 O THR A 11 9.844 -1.596 -8.198 1.00 0.00 O ATOM 138 CB THR A 11 12.241 -2.940 -9.818 1.00 0.00 C ATOM 139 OG1 THR A 11 10.959 -3.490 -10.143 1.00 0.00 O ATOM 140 CG2 THR A 11 13.269 -4.057 -9.728 1.00 0.00 C ATOM 0 HA THR A 11 13.072 -1.581 -8.362 1.00 0.00 H new ATOM 0 HB THR A 11 12.548 -2.247 -10.601 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.019 -3.982 -10.989 1.00 0.00 H new ATOM 0 HG21 THR A 11 13.309 -4.592 -10.677 1.00 0.00 H new ATOM 0 HG22 THR A 11 14.249 -3.633 -9.509 1.00 0.00 H new ATOM 0 HG23 THR A 11 12.987 -4.748 -8.933 1.00 0.00 H new ATOM 148 N LYS A 12 11.207 0.016 -8.974 1.00 0.00 N ATOM 149 CA LYS A 12 10.151 1.015 -9.072 1.00 0.00 C ATOM 150 C LYS A 12 8.825 0.370 -9.463 1.00 0.00 C ATOM 151 O LYS A 12 7.786 0.658 -8.871 1.00 0.00 O ATOM 152 CB LYS A 12 10.529 2.088 -10.096 1.00 0.00 C ATOM 153 CG LYS A 12 9.667 3.337 -10.015 1.00 0.00 C ATOM 154 CD LYS A 12 10.274 4.374 -9.086 1.00 0.00 C ATOM 155 CE LYS A 12 9.783 4.198 -7.657 1.00 0.00 C ATOM 156 NZ LYS A 12 10.676 3.303 -6.870 1.00 0.00 N ATOM 0 H LYS A 12 12.128 0.347 -9.262 1.00 0.00 H new ATOM 0 HA LYS A 12 10.034 1.480 -8.093 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.572 2.367 -9.949 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.450 1.666 -11.098 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.549 3.764 -11.011 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.671 3.070 -9.663 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.361 4.294 -9.111 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.019 5.373 -9.439 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.725 5.172 -7.171 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.774 3.786 -7.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.108 2.564 -6.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.371 2.860 -7.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.174 3.859 -6.146 1.00 0.00 H new ATOM 170 N GLU A 13 8.870 -0.505 -10.463 1.00 0.00 N ATOM 171 CA GLU A 13 7.672 -1.192 -10.931 1.00 0.00 C ATOM 172 C GLU A 13 7.034 -2.002 -9.806 1.00 0.00 C ATOM 173 O GLU A 13 5.915 -1.717 -9.381 1.00 0.00 O ATOM 174 CB GLU A 13 8.010 -2.110 -12.108 1.00 0.00 C ATOM 175 CG GLU A 13 7.893 -1.432 -13.462 1.00 0.00 C ATOM 176 CD GLU A 13 6.642 -0.585 -13.585 1.00 0.00 C ATOM 177 OE1 GLU A 13 5.553 -1.081 -13.226 1.00 0.00 O ATOM 178 OE2 GLU A 13 6.750 0.572 -14.040 1.00 0.00 O ATOM 0 H GLU A 13 9.723 -0.755 -10.964 1.00 0.00 H new ATOM 0 HA GLU A 13 6.958 -0.438 -11.262 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.026 -2.485 -11.985 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.347 -2.975 -12.086 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.769 -0.805 -13.627 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.892 -2.190 -14.245 1.00 0.00 H new ATOM 185 N GLN A 14 7.755 -3.012 -9.330 1.00 0.00 N ATOM 186 CA GLN A 14 7.260 -3.864 -8.256 1.00 0.00 C ATOM 187 C GLN A 14 6.638 -3.029 -7.141 1.00 0.00 C ATOM 188 O GLN A 14 5.587 -3.377 -6.602 1.00 0.00 O ATOM 189 CB GLN A 14 8.393 -4.723 -7.694 1.00 0.00 C ATOM 190 CG GLN A 14 9.008 -5.664 -8.717 1.00 0.00 C ATOM 191 CD GLN A 14 10.167 -6.464 -8.153 1.00 0.00 C ATOM 192 OE1 GLN A 14 10.055 -7.786 -8.204 1.00 0.00 O flip ATOM 193 NE2 GLN A 14 11.151 -5.899 -7.676 1.00 0.00 N flip ATOM 0 H GLN A 14 8.684 -3.260 -9.671 1.00 0.00 H new ATOM 0 HA GLN A 14 6.490 -4.516 -8.670 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.171 -4.070 -7.299 1.00 0.00 H new ATOM 0 HB3 GLN A 14 8.013 -5.308 -6.857 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.242 -6.349 -9.081 1.00 0.00 H new ATOM 0 HG3 GLN A 14 9.353 -5.087 -9.575 1.00 0.00 H new ATOM 0 HE21 GLN A 14 11.195 -4.880 -7.657 1.00 0.00 H new ATOM 0 HE22 GLN A 14 11.923 -6.450 -7.299 1.00 0.00 H new ATOM 202 N LEU A 15 7.294 -1.925 -6.800 1.00 0.00 N ATOM 203 CA LEU A 15 6.806 -1.039 -5.749 1.00 0.00 C ATOM 204 C LEU A 15 5.570 -0.275 -6.211 1.00 0.00 C ATOM 205 O LEU A 15 4.693 0.049 -5.411 1.00 0.00 O ATOM 206 CB LEU A 15 7.902 -0.057 -5.333 1.00 0.00 C ATOM 207 CG LEU A 15 8.895 -0.562 -4.285 1.00 0.00 C ATOM 208 CD1 LEU A 15 9.824 0.559 -3.847 1.00 0.00 C ATOM 209 CD2 LEU A 15 8.157 -1.144 -3.089 1.00 0.00 C ATOM 0 H LEU A 15 8.165 -1.622 -7.236 1.00 0.00 H new ATOM 0 HA LEU A 15 6.531 -1.651 -4.890 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.460 0.232 -6.224 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.426 0.845 -4.948 1.00 0.00 H new ATOM 0 HG LEU A 15 9.498 -1.351 -4.734 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.524 0.181 -3.101 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.378 0.930 -4.709 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.237 1.370 -3.416 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.879 -1.498 -2.353 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.529 -0.375 -2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.534 -1.976 -3.416 1.00 0.00 H new ATOM 221 N ALA A 16 5.507 0.009 -7.508 1.00 0.00 N ATOM 222 CA ALA A 16 4.377 0.732 -8.078 1.00 0.00 C ATOM 223 C ALA A 16 3.068 -0.011 -7.829 1.00 0.00 C ATOM 224 O ALA A 16 2.037 0.604 -7.554 1.00 0.00 O ATOM 225 CB ALA A 16 4.587 0.948 -9.569 1.00 0.00 C ATOM 0 H ALA A 16 6.226 -0.251 -8.184 1.00 0.00 H new ATOM 0 HA ALA A 16 4.313 1.703 -7.586 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.736 1.489 -9.982 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.497 1.527 -9.728 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.679 -0.017 -10.067 1.00 0.00 H new ATOM 231 N ILE A 17 3.117 -1.335 -7.926 1.00 0.00 N ATOM 232 CA ILE A 17 1.935 -2.161 -7.711 1.00 0.00 C ATOM 233 C ILE A 17 1.554 -2.200 -6.235 1.00 0.00 C ATOM 234 O ILE A 17 0.380 -2.340 -5.889 1.00 0.00 O ATOM 235 CB ILE A 17 2.155 -3.601 -8.211 1.00 0.00 C ATOM 236 CG1 ILE A 17 2.243 -3.626 -9.738 1.00 0.00 C ATOM 237 CG2 ILE A 17 1.034 -4.507 -7.725 1.00 0.00 C ATOM 238 CD1 ILE A 17 3.142 -4.718 -10.274 1.00 0.00 C ATOM 0 H ILE A 17 3.962 -1.859 -8.152 1.00 0.00 H new ATOM 0 HA ILE A 17 1.125 -1.707 -8.282 1.00 0.00 H new ATOM 0 HB ILE A 17 3.097 -3.971 -7.806 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.242 -3.756 -10.149 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.609 -2.661 -10.089 1.00 0.00 H new ATOM 0 HG21 ILE A 17 1.203 -5.521 -8.086 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.014 -4.509 -6.635 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.080 -4.141 -8.105 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.156 -4.676 -11.363 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.153 -4.577 -9.892 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.765 -5.689 -9.954 1.00 0.00 H new ATOM 250 N LEU A 18 2.552 -2.073 -5.368 1.00 0.00 N ATOM 251 CA LEU A 18 2.322 -2.091 -3.928 1.00 0.00 C ATOM 252 C LEU A 18 1.763 -0.755 -3.448 1.00 0.00 C ATOM 253 O LEU A 18 0.720 -0.705 -2.795 1.00 0.00 O ATOM 254 CB LEU A 18 3.623 -2.408 -3.187 1.00 0.00 C ATOM 255 CG LEU A 18 3.901 -3.888 -2.923 1.00 0.00 C ATOM 256 CD1 LEU A 18 5.339 -4.087 -2.469 1.00 0.00 C ATOM 257 CD2 LEU A 18 2.932 -4.436 -1.886 1.00 0.00 C ATOM 0 H LEU A 18 3.529 -1.956 -5.637 1.00 0.00 H new ATOM 0 HA LEU A 18 1.589 -2.869 -3.713 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.454 -2.000 -3.762 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.610 -1.885 -2.231 1.00 0.00 H new ATOM 0 HG LEU A 18 3.755 -4.437 -3.853 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.519 -5.146 -2.286 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.018 -3.732 -3.245 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.512 -3.525 -1.551 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.145 -5.491 -1.711 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.046 -3.883 -0.954 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.910 -4.328 -2.250 1.00 0.00 H new ATOM 269 N LYS A 19 2.462 0.325 -3.778 1.00 0.00 N ATOM 270 CA LYS A 19 2.034 1.663 -3.385 1.00 0.00 C ATOM 271 C LYS A 19 0.530 1.832 -3.576 1.00 0.00 C ATOM 272 O LYS A 19 -0.144 2.449 -2.752 1.00 0.00 O ATOM 273 CB LYS A 19 2.784 2.720 -4.199 1.00 0.00 C ATOM 274 CG LYS A 19 4.237 2.886 -3.789 1.00 0.00 C ATOM 275 CD LYS A 19 4.886 4.062 -4.500 1.00 0.00 C ATOM 276 CE LYS A 19 6.398 4.048 -4.333 1.00 0.00 C ATOM 277 NZ LYS A 19 7.058 5.087 -5.172 1.00 0.00 N ATOM 0 H LYS A 19 3.328 0.301 -4.317 1.00 0.00 H new ATOM 0 HA LYS A 19 2.265 1.795 -2.328 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.742 2.451 -5.254 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.274 3.677 -4.093 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.297 3.033 -2.711 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.787 1.973 -4.017 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.636 4.031 -5.560 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.484 4.995 -4.105 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.649 4.214 -3.285 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.784 3.065 -4.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.087 5.045 -5.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.839 4.915 -6.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.709 6.028 -4.898 1.00 0.00 H new ATOM 291 N SER A 20 0.011 1.278 -4.667 1.00 0.00 N ATOM 292 CA SER A 20 -1.413 1.369 -4.966 1.00 0.00 C ATOM 293 C SER A 20 -2.229 0.532 -3.986 1.00 0.00 C ATOM 294 O SER A 20 -3.314 0.933 -3.562 1.00 0.00 O ATOM 295 CB SER A 20 -1.685 0.907 -6.399 1.00 0.00 C ATOM 296 OG SER A 20 -1.567 1.983 -7.313 1.00 0.00 O ATOM 0 H SER A 20 0.555 0.762 -5.358 1.00 0.00 H new ATOM 0 HA SER A 20 -1.714 2.412 -4.864 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.983 0.118 -6.669 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.686 0.480 -6.463 1.00 0.00 H new ATOM 0 HG SER A 20 -1.744 1.661 -8.222 1.00 0.00 H new ATOM 302 N PHE A 21 -1.700 -0.634 -3.630 1.00 0.00 N ATOM 303 CA PHE A 21 -2.379 -1.530 -2.701 1.00 0.00 C ATOM 304 C PHE A 21 -2.451 -0.914 -1.307 1.00 0.00 C ATOM 305 O PHE A 21 -3.516 -0.865 -0.692 1.00 0.00 O ATOM 306 CB PHE A 21 -1.656 -2.877 -2.639 1.00 0.00 C ATOM 307 CG PHE A 21 -2.569 -4.033 -2.344 1.00 0.00 C ATOM 308 CD1 PHE A 21 -2.849 -4.396 -1.036 1.00 0.00 C ATOM 309 CD2 PHE A 21 -3.145 -4.758 -3.374 1.00 0.00 C ATOM 310 CE1 PHE A 21 -3.689 -5.459 -0.761 1.00 0.00 C ATOM 311 CE2 PHE A 21 -3.986 -5.822 -3.106 1.00 0.00 C ATOM 312 CZ PHE A 21 -4.257 -6.174 -1.798 1.00 0.00 C ATOM 0 H PHE A 21 -0.803 -0.981 -3.971 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.395 -1.687 -3.063 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.153 -3.055 -3.590 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.882 -2.830 -1.873 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.406 -3.842 -0.222 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.935 -4.489 -4.399 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.901 -5.730 0.263 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.431 -6.377 -3.918 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.912 -7.007 -1.586 1.00 0.00 H new ATOM 322 N PHE A 22 -1.309 -0.445 -0.814 1.00 0.00 N ATOM 323 CA PHE A 22 -1.242 0.166 0.509 1.00 0.00 C ATOM 324 C PHE A 22 -2.331 1.221 0.676 1.00 0.00 C ATOM 325 O PHE A 22 -3.003 1.278 1.707 1.00 0.00 O ATOM 326 CB PHE A 22 0.134 0.798 0.732 1.00 0.00 C ATOM 327 CG PHE A 22 0.348 1.289 2.135 1.00 0.00 C ATOM 328 CD1 PHE A 22 0.345 0.403 3.201 1.00 0.00 C ATOM 329 CD2 PHE A 22 0.552 2.636 2.388 1.00 0.00 C ATOM 330 CE1 PHE A 22 0.541 0.853 4.493 1.00 0.00 C ATOM 331 CE2 PHE A 22 0.748 3.091 3.678 1.00 0.00 C ATOM 332 CZ PHE A 22 0.744 2.198 4.732 1.00 0.00 C ATOM 0 H PHE A 22 -0.418 -0.476 -1.310 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.401 -0.616 1.252 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.905 0.066 0.490 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.258 1.632 0.041 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.188 -0.650 3.020 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.558 3.338 1.568 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.535 0.153 5.315 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.904 4.144 3.862 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.899 2.551 5.741 1.00 0.00 H new ATOM 342 N LEU A 23 -2.501 2.055 -0.344 1.00 0.00 N ATOM 343 CA LEU A 23 -3.508 3.110 -0.310 1.00 0.00 C ATOM 344 C LEU A 23 -4.905 2.523 -0.131 1.00 0.00 C ATOM 345 O LEU A 23 -5.639 2.913 0.776 1.00 0.00 O ATOM 346 CB LEU A 23 -3.451 3.937 -1.596 1.00 0.00 C ATOM 347 CG LEU A 23 -2.093 4.548 -1.941 1.00 0.00 C ATOM 348 CD1 LEU A 23 -1.933 4.678 -3.448 1.00 0.00 C ATOM 349 CD2 LEU A 23 -1.930 5.903 -1.267 1.00 0.00 C ATOM 0 H LEU A 23 -1.955 2.021 -1.205 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.294 3.757 0.541 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.763 3.303 -2.426 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.181 4.743 -1.519 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.313 3.884 -1.569 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.960 5.115 -3.674 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.004 3.692 -3.908 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.720 5.320 -3.843 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.957 6.323 -1.524 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.717 6.576 -1.608 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.999 5.782 -0.186 1.00 0.00 H new ATOM 361 N GLN A 24 -5.262 1.584 -1.001 1.00 0.00 N ATOM 362 CA GLN A 24 -6.570 0.942 -0.937 1.00 0.00 C ATOM 363 C GLN A 24 -6.768 0.242 0.403 1.00 0.00 C ATOM 364 O GLN A 24 -7.873 0.221 0.947 1.00 0.00 O ATOM 365 CB GLN A 24 -6.725 -0.063 -2.079 1.00 0.00 C ATOM 366 CG GLN A 24 -6.719 0.577 -3.458 1.00 0.00 C ATOM 367 CD GLN A 24 -8.071 1.144 -3.844 1.00 0.00 C ATOM 368 OE1 GLN A 24 -9.074 0.430 -3.861 1.00 0.00 O ATOM 369 NE2 GLN A 24 -8.105 2.434 -4.158 1.00 0.00 N ATOM 0 H GLN A 24 -4.665 1.251 -1.758 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.331 1.715 -1.038 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.917 -0.792 -2.022 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.658 -0.611 -1.946 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.975 1.373 -3.482 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.416 -0.164 -4.197 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.249 2.988 -4.130 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.987 2.870 -4.427 1.00 0.00 H new ATOM 378 N CYS A 25 -5.692 -0.331 0.930 1.00 0.00 N ATOM 379 CA CYS A 25 -5.747 -1.034 2.207 1.00 0.00 C ATOM 380 C CYS A 25 -4.371 -1.082 2.862 1.00 0.00 C ATOM 381 O CYS A 25 -3.439 -1.683 2.326 1.00 0.00 O ATOM 382 CB CYS A 25 -6.281 -2.453 2.009 1.00 0.00 C ATOM 383 SG CYS A 25 -8.081 -2.588 2.127 1.00 0.00 S ATOM 0 H CYS A 25 -4.770 -0.323 0.493 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.423 -0.488 2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.963 -2.816 1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.829 -3.107 2.754 1.00 0.00 H new ATOM 0 HG CYS A 25 -8.629 -1.501 1.671 1.00 0.00 H new ATOM 389 N GLN A 26 -4.250 -0.445 4.022 1.00 0.00 N ATOM 390 CA GLN A 26 -2.985 -0.414 4.748 1.00 0.00 C ATOM 391 C GLN A 26 -2.555 -1.820 5.152 1.00 0.00 C ATOM 392 O GLN A 26 -1.365 -2.097 5.298 1.00 0.00 O ATOM 393 CB GLN A 26 -3.108 0.471 5.989 1.00 0.00 C ATOM 394 CG GLN A 26 -3.053 1.959 5.683 1.00 0.00 C ATOM 395 CD GLN A 26 -4.401 2.522 5.279 1.00 0.00 C ATOM 396 OE1 GLN A 26 -5.244 2.816 6.127 1.00 0.00 O ATOM 397 NE2 GLN A 26 -4.613 2.675 3.977 1.00 0.00 N ATOM 0 H GLN A 26 -5.012 0.056 4.479 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.225 0.002 4.087 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.048 0.247 6.493 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.306 0.222 6.684 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.689 2.493 6.560 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.335 2.135 4.882 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.887 2.418 3.308 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.502 3.049 3.646 1.00 0.00 H new ATOM 406 N TRP A 27 -3.531 -2.703 5.331 1.00 0.00 N ATOM 407 CA TRP A 27 -3.252 -4.082 5.719 1.00 0.00 C ATOM 408 C TRP A 27 -3.835 -5.061 4.706 1.00 0.00 C ATOM 409 O TRP A 27 -4.985 -4.925 4.289 1.00 0.00 O ATOM 410 CB TRP A 27 -3.822 -4.367 7.109 1.00 0.00 C ATOM 411 CG TRP A 27 -3.444 -3.337 8.130 1.00 0.00 C ATOM 412 CD1 TRP A 27 -3.854 -2.035 8.171 1.00 0.00 C ATOM 413 CD2 TRP A 27 -2.577 -3.522 9.254 1.00 0.00 C ATOM 414 NE1 TRP A 27 -3.295 -1.400 9.254 1.00 0.00 N ATOM 415 CE2 TRP A 27 -2.508 -2.291 9.935 1.00 0.00 C ATOM 416 CE3 TRP A 27 -1.854 -4.609 9.753 1.00 0.00 C ATOM 417 CZ2 TRP A 27 -1.744 -2.119 11.086 1.00 0.00 C ATOM 418 CZ3 TRP A 27 -1.096 -4.436 10.895 1.00 0.00 C ATOM 419 CH2 TRP A 27 -1.046 -3.199 11.552 1.00 0.00 C ATOM 0 H TRP A 27 -4.522 -2.490 5.214 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.170 -4.215 5.743 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -4.909 -4.421 7.044 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.473 -5.344 7.443 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.520 -1.572 7.457 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.442 -0.424 9.509 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -1.887 -5.567 9.255 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.704 -1.166 11.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.532 -5.269 11.288 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -0.445 -3.097 12.443 1.00 0.00 H new ATOM 430 N ALA A 28 -3.035 -6.046 4.314 1.00 0.00 N ATOM 431 CA ALA A 28 -3.473 -7.049 3.351 1.00 0.00 C ATOM 432 C ALA A 28 -3.679 -8.402 4.024 1.00 0.00 C ATOM 433 O ALA A 28 -3.061 -8.699 5.046 1.00 0.00 O ATOM 434 CB ALA A 28 -2.465 -7.169 2.218 1.00 0.00 C ATOM 0 H ALA A 28 -2.080 -6.171 4.648 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.429 -6.728 2.939 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.805 -7.922 1.507 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.370 -6.208 1.712 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.497 -7.463 2.622 1.00 0.00 H new ATOM 440 N ARG A 29 -4.552 -9.219 3.443 1.00 0.00 N ATOM 441 CA ARG A 29 -4.841 -10.540 3.988 1.00 0.00 C ATOM 442 C ARG A 29 -4.139 -11.627 3.180 1.00 0.00 C ATOM 443 O ARG A 29 -3.561 -11.356 2.127 1.00 0.00 O ATOM 444 CB ARG A 29 -6.350 -10.792 3.999 1.00 0.00 C ATOM 445 CG ARG A 29 -7.077 -10.090 5.134 1.00 0.00 C ATOM 446 CD ARG A 29 -7.125 -10.954 6.384 1.00 0.00 C ATOM 447 NE ARG A 29 -7.866 -10.312 7.466 1.00 0.00 N ATOM 448 CZ ARG A 29 -8.261 -10.946 8.564 1.00 0.00 C ATOM 449 NH1 ARG A 29 -7.987 -12.233 8.725 1.00 0.00 N ATOM 450 NH2 ARG A 29 -8.932 -10.293 9.504 1.00 0.00 N ATOM 0 H ARG A 29 -5.071 -8.989 2.595 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.467 -10.573 5.011 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.772 -10.462 3.050 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.530 -11.865 4.072 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.577 -9.148 5.360 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.092 -9.845 4.821 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.589 -11.911 6.145 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.109 -11.166 6.717 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.093 -9.322 7.373 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.472 -12.739 8.005 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -8.292 -12.718 9.569 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.145 -9.303 9.384 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.235 -10.781 10.347 1.00 0.00 H new ATOM 464 N ARG A 30 -4.194 -12.858 3.679 1.00 0.00 N ATOM 465 CA ARG A 30 -3.562 -13.985 3.004 1.00 0.00 C ATOM 466 C ARG A 30 -4.025 -14.080 1.554 1.00 0.00 C ATOM 467 O ARG A 30 -3.269 -14.498 0.677 1.00 0.00 O ATOM 468 CB ARG A 30 -3.879 -15.289 3.739 1.00 0.00 C ATOM 469 CG ARG A 30 -2.992 -15.539 4.947 1.00 0.00 C ATOM 470 CD ARG A 30 -3.284 -16.889 5.583 1.00 0.00 C ATOM 471 NE ARG A 30 -2.560 -17.071 6.839 1.00 0.00 N ATOM 472 CZ ARG A 30 -2.445 -18.240 7.458 1.00 0.00 C ATOM 473 NH1 ARG A 30 -3.003 -19.326 6.940 1.00 0.00 N ATOM 474 NH2 ARG A 30 -1.770 -18.326 8.597 1.00 0.00 N ATOM 0 H ARG A 30 -4.670 -13.100 4.548 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.484 -13.824 3.012 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.920 -15.271 4.061 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.775 -16.122 3.044 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.945 -15.496 4.646 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.145 -14.749 5.682 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.355 -16.980 5.765 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.011 -17.684 4.889 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.119 -16.255 7.264 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.522 -19.264 6.064 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.913 -20.223 7.418 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.339 -17.493 8.998 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.683 -19.225 9.071 1.00 0.00 H new ATOM 488 N GLU A 31 -5.272 -13.688 1.309 1.00 0.00 N ATOM 489 CA GLU A 31 -5.835 -13.731 -0.035 1.00 0.00 C ATOM 490 C GLU A 31 -5.226 -12.644 -0.915 1.00 0.00 C ATOM 491 O GLU A 31 -5.168 -12.780 -2.137 1.00 0.00 O ATOM 492 CB GLU A 31 -7.356 -13.565 0.020 1.00 0.00 C ATOM 493 CG GLU A 31 -8.035 -14.506 1.001 1.00 0.00 C ATOM 494 CD GLU A 31 -9.448 -14.864 0.582 1.00 0.00 C ATOM 495 OE1 GLU A 31 -9.610 -15.836 -0.185 1.00 0.00 O ATOM 496 OE2 GLU A 31 -10.391 -14.173 1.021 1.00 0.00 O ATOM 0 H GLU A 31 -5.910 -13.338 2.023 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.598 -14.702 -0.470 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.591 -12.536 0.294 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.768 -13.732 -0.975 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.445 -15.418 1.092 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.059 -14.042 1.987 1.00 0.00 H new ATOM 503 N ASP A 32 -4.774 -11.565 -0.285 1.00 0.00 N ATOM 504 CA ASP A 32 -4.168 -10.454 -1.009 1.00 0.00 C ATOM 505 C ASP A 32 -2.682 -10.706 -1.247 1.00 0.00 C ATOM 506 O ASP A 32 -2.183 -10.533 -2.359 1.00 0.00 O ATOM 507 CB ASP A 32 -4.359 -9.148 -0.236 1.00 0.00 C ATOM 508 CG ASP A 32 -5.805 -8.694 -0.216 1.00 0.00 C ATOM 509 OD1 ASP A 32 -6.535 -8.993 -1.185 1.00 0.00 O ATOM 510 OD2 ASP A 32 -6.208 -8.039 0.768 1.00 0.00 O ATOM 0 H ASP A 32 -4.816 -11.436 0.726 1.00 0.00 H new ATOM 0 HA ASP A 32 -4.663 -10.370 -1.976 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.009 -9.280 0.788 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.743 -8.369 -0.686 1.00 0.00 H new ATOM 515 N TYR A 33 -1.981 -11.114 -0.195 1.00 0.00 N ATOM 516 CA TYR A 33 -0.552 -11.386 -0.289 1.00 0.00 C ATOM 517 C TYR A 33 -0.251 -12.328 -1.450 1.00 0.00 C ATOM 518 O TYR A 33 0.557 -12.015 -2.324 1.00 0.00 O ATOM 519 CB TYR A 33 -0.040 -11.992 1.019 1.00 0.00 C ATOM 520 CG TYR A 33 -0.093 -11.037 2.190 1.00 0.00 C ATOM 521 CD1 TYR A 33 0.341 -9.723 2.060 1.00 0.00 C ATOM 522 CD2 TYR A 33 -0.575 -11.448 3.427 1.00 0.00 C ATOM 523 CE1 TYR A 33 0.295 -8.847 3.127 1.00 0.00 C ATOM 524 CE2 TYR A 33 -0.626 -10.578 4.499 1.00 0.00 C ATOM 525 CZ TYR A 33 -0.189 -9.279 4.344 1.00 0.00 C ATOM 526 OH TYR A 33 -0.237 -8.410 5.410 1.00 0.00 O ATOM 0 H TYR A 33 -2.379 -11.264 0.732 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.040 -10.441 -0.470 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.631 -12.877 1.256 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.989 -12.324 0.878 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.721 -9.381 1.109 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.916 -12.465 3.552 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.636 -7.829 3.009 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.006 -10.913 5.453 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.172 -8.221 5.636 1.00 0.00 H new ATOM 536 N GLN A 34 -0.909 -13.483 -1.452 1.00 0.00 N ATOM 537 CA GLN A 34 -0.713 -14.472 -2.506 1.00 0.00 C ATOM 538 C GLN A 34 -0.885 -13.841 -3.883 1.00 0.00 C ATOM 539 O GLN A 34 -0.283 -14.285 -4.861 1.00 0.00 O ATOM 540 CB GLN A 34 -1.697 -15.631 -2.336 1.00 0.00 C ATOM 541 CG GLN A 34 -3.154 -15.198 -2.344 1.00 0.00 C ATOM 542 CD GLN A 34 -3.760 -15.213 -3.734 1.00 0.00 C ATOM 543 OE1 GLN A 34 -4.213 -14.184 -4.237 1.00 0.00 O ATOM 544 NE2 GLN A 34 -3.771 -16.382 -4.363 1.00 0.00 N ATOM 0 H GLN A 34 -1.582 -13.757 -0.736 1.00 0.00 H new ATOM 0 HA GLN A 34 0.305 -14.854 -2.427 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.537 -16.353 -3.137 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.484 -16.143 -1.398 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.729 -15.858 -1.694 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -3.233 -14.193 -1.928 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -3.385 -17.209 -3.908 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -4.166 -16.453 -5.301 1.00 0.00 H new ATOM 553 N LYS A 35 -1.710 -12.802 -3.954 1.00 0.00 N ATOM 554 CA LYS A 35 -1.961 -12.108 -5.211 1.00 0.00 C ATOM 555 C LYS A 35 -0.827 -11.140 -5.535 1.00 0.00 C ATOM 556 O LYS A 35 -0.334 -11.101 -6.663 1.00 0.00 O ATOM 557 CB LYS A 35 -3.288 -11.349 -5.142 1.00 0.00 C ATOM 558 CG LYS A 35 -3.512 -10.406 -6.312 1.00 0.00 C ATOM 559 CD LYS A 35 -4.453 -9.272 -5.943 1.00 0.00 C ATOM 560 CE LYS A 35 -4.131 -8.005 -6.720 1.00 0.00 C ATOM 561 NZ LYS A 35 -5.344 -7.172 -6.949 1.00 0.00 N ATOM 0 H LYS A 35 -2.217 -12.422 -3.155 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.016 -12.854 -6.004 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.106 -12.068 -5.104 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.322 -10.778 -4.214 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.556 -9.995 -6.637 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.924 -10.962 -7.155 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.482 -9.572 -6.144 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.382 -9.072 -4.874 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.388 -7.423 -6.174 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.686 -8.270 -7.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.083 -6.318 -7.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.043 -7.718 -7.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.754 -6.897 -6.034 1.00 0.00 H new ATOM 575 N LEU A 36 -0.416 -10.363 -4.539 1.00 0.00 N ATOM 576 CA LEU A 36 0.662 -9.397 -4.717 1.00 0.00 C ATOM 577 C LEU A 36 1.911 -10.071 -5.275 1.00 0.00 C ATOM 578 O LEU A 36 2.595 -9.518 -6.136 1.00 0.00 O ATOM 579 CB LEU A 36 0.988 -8.715 -3.387 1.00 0.00 C ATOM 580 CG LEU A 36 -0.043 -7.705 -2.881 1.00 0.00 C ATOM 581 CD1 LEU A 36 0.159 -7.434 -1.398 1.00 0.00 C ATOM 582 CD2 LEU A 36 0.042 -6.412 -3.678 1.00 0.00 C ATOM 0 H LEU A 36 -0.813 -10.383 -3.600 1.00 0.00 H new ATOM 0 HA LEU A 36 0.327 -8.645 -5.431 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.115 -9.486 -2.627 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.947 -8.206 -3.488 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.038 -8.129 -3.020 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.583 -6.713 -1.055 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.047 -8.363 -0.840 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.158 -7.031 -1.235 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.699 -5.705 -3.304 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.039 -5.984 -3.571 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.153 -6.620 -4.730 1.00 0.00 H new ATOM 594 N GLU A 37 2.201 -11.270 -4.780 1.00 0.00 N ATOM 595 CA GLU A 37 3.368 -12.020 -5.231 1.00 0.00 C ATOM 596 C GLU A 37 3.204 -12.460 -6.683 1.00 0.00 C ATOM 597 O GLU A 37 4.137 -12.983 -7.292 1.00 0.00 O ATOM 598 CB GLU A 37 3.592 -13.243 -4.339 1.00 0.00 C ATOM 599 CG GLU A 37 4.708 -14.153 -4.822 1.00 0.00 C ATOM 600 CD GLU A 37 4.248 -15.120 -5.897 1.00 0.00 C ATOM 601 OE1 GLU A 37 3.126 -15.654 -5.775 1.00 0.00 O ATOM 602 OE2 GLU A 37 5.012 -15.342 -6.860 1.00 0.00 O ATOM 0 H GLU A 37 1.645 -11.743 -4.067 1.00 0.00 H new ATOM 0 HA GLU A 37 4.237 -11.365 -5.163 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.821 -12.907 -3.328 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.666 -13.816 -4.283 1.00 0.00 H new ATOM 0 HG2 GLU A 37 5.525 -13.545 -5.211 1.00 0.00 H new ATOM 0 HG3 GLU A 37 5.104 -14.716 -3.977 1.00 0.00 H new ATOM 609 N GLN A 38 2.012 -12.243 -7.230 1.00 0.00 N ATOM 610 CA GLN A 38 1.726 -12.618 -8.610 1.00 0.00 C ATOM 611 C GLN A 38 1.809 -11.406 -9.531 1.00 0.00 C ATOM 612 O GLN A 38 2.107 -11.536 -10.719 1.00 0.00 O ATOM 613 CB GLN A 38 0.340 -13.256 -8.710 1.00 0.00 C ATOM 614 CG GLN A 38 0.013 -13.786 -10.097 1.00 0.00 C ATOM 615 CD GLN A 38 0.444 -15.226 -10.288 1.00 0.00 C ATOM 616 OE1 GLN A 38 -0.345 -16.153 -10.100 1.00 0.00 O ATOM 617 NE2 GLN A 38 1.702 -15.423 -10.665 1.00 0.00 N ATOM 0 H GLN A 38 1.230 -11.810 -6.739 1.00 0.00 H new ATOM 0 HA GLN A 38 2.475 -13.344 -8.926 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.273 -14.074 -7.992 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.411 -12.520 -8.425 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -1.060 -13.706 -10.268 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.502 -13.162 -10.845 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.322 -14.626 -10.810 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.048 -16.371 -10.810 1.00 0.00 H new ATOM 626 N ILE A 39 1.542 -10.228 -8.977 1.00 0.00 N ATOM 627 CA ILE A 39 1.587 -8.993 -9.749 1.00 0.00 C ATOM 628 C ILE A 39 2.969 -8.350 -9.679 1.00 0.00 C ATOM 629 O ILE A 39 3.477 -7.834 -10.675 1.00 0.00 O ATOM 630 CB ILE A 39 0.537 -7.980 -9.254 1.00 0.00 C ATOM 631 CG1 ILE A 39 0.265 -8.184 -7.762 1.00 0.00 C ATOM 632 CG2 ILE A 39 -0.748 -8.116 -10.056 1.00 0.00 C ATOM 633 CD1 ILE A 39 -0.589 -7.096 -7.150 1.00 0.00 C ATOM 0 H ILE A 39 1.292 -10.103 -7.996 1.00 0.00 H new ATOM 0 HA ILE A 39 1.364 -9.259 -10.782 1.00 0.00 H new ATOM 0 HB ILE A 39 0.927 -6.973 -9.399 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -0.228 -9.146 -7.619 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.216 -8.231 -7.231 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.480 -7.394 -9.695 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.541 -7.927 -11.109 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.145 -9.125 -9.939 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.741 -7.305 -6.091 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.088 -6.134 -7.262 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -1.554 -7.063 -7.656 1.00 0.00 H new ATOM 645 N THR A 40 3.574 -8.388 -8.496 1.00 0.00 N ATOM 646 CA THR A 40 4.897 -7.811 -8.295 1.00 0.00 C ATOM 647 C THR A 40 5.989 -8.854 -8.502 1.00 0.00 C ATOM 648 O THR A 40 7.121 -8.521 -8.849 1.00 0.00 O ATOM 649 CB THR A 40 5.039 -7.208 -6.885 1.00 0.00 C ATOM 650 OG1 THR A 40 4.614 -8.158 -5.901 1.00 0.00 O ATOM 651 CG2 THR A 40 4.217 -5.934 -6.755 1.00 0.00 C ATOM 0 H THR A 40 3.168 -8.813 -7.662 1.00 0.00 H new ATOM 0 HA THR A 40 5.011 -7.018 -9.034 1.00 0.00 H new ATOM 0 HB THR A 40 6.089 -6.962 -6.723 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.638 -8.242 -5.927 1.00 0.00 H new ATOM 0 HG21 THR A 40 4.333 -5.527 -5.751 1.00 0.00 H new ATOM 0 HG22 THR A 40 4.562 -5.202 -7.485 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.166 -6.159 -6.936 1.00 0.00 H new ATOM 659 N GLY A 41 5.641 -10.119 -8.287 1.00 0.00 N ATOM 660 CA GLY A 41 6.604 -11.192 -8.456 1.00 0.00 C ATOM 661 C GLY A 41 7.576 -11.286 -7.297 1.00 0.00 C ATOM 662 O GLY A 41 8.651 -11.874 -7.424 1.00 0.00 O ATOM 0 H GLY A 41 4.710 -10.420 -7.999 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.074 -12.139 -8.559 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.160 -11.035 -9.380 1.00 0.00 H new ATOM 666 N LEU A 42 7.201 -10.703 -6.163 1.00 0.00 N ATOM 667 CA LEU A 42 8.049 -10.722 -4.976 1.00 0.00 C ATOM 668 C LEU A 42 7.482 -11.661 -3.917 1.00 0.00 C ATOM 669 O LEU A 42 6.269 -11.767 -3.730 1.00 0.00 O ATOM 670 CB LEU A 42 8.188 -9.311 -4.402 1.00 0.00 C ATOM 671 CG LEU A 42 8.971 -8.313 -5.255 1.00 0.00 C ATOM 672 CD1 LEU A 42 8.525 -6.890 -4.957 1.00 0.00 C ATOM 673 CD2 LEU A 42 10.466 -8.466 -5.018 1.00 0.00 C ATOM 0 H LEU A 42 6.316 -10.212 -6.041 1.00 0.00 H new ATOM 0 HA LEU A 42 9.034 -11.087 -5.269 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.189 -8.909 -4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.671 -9.383 -3.428 1.00 0.00 H new ATOM 0 HG LEU A 42 8.767 -8.523 -6.305 1.00 0.00 H new ATOM 0 HD11 LEU A 42 9.094 -6.194 -5.574 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.463 -6.788 -5.179 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.699 -6.667 -3.904 1.00 0.00 H new ATOM 0 HD21 LEU A 42 11.007 -7.748 -5.634 1.00 0.00 H new ATOM 0 HD22 LEU A 42 10.688 -8.283 -3.967 1.00 0.00 H new ATOM 0 HD23 LEU A 42 10.775 -9.477 -5.284 1.00 0.00 H new ATOM 685 N PRO A 43 8.378 -12.360 -3.203 1.00 0.00 N ATOM 686 CA PRO A 43 7.990 -13.300 -2.148 1.00 0.00 C ATOM 687 C PRO A 43 6.996 -12.691 -1.165 1.00 0.00 C ATOM 688 O PRO A 43 7.029 -11.489 -0.900 1.00 0.00 O ATOM 689 CB PRO A 43 9.314 -13.612 -1.447 1.00 0.00 C ATOM 690 CG PRO A 43 10.358 -13.361 -2.479 1.00 0.00 C ATOM 691 CD PRO A 43 9.839 -12.284 -3.372 1.00 0.00 C ATOM 0 HA PRO A 43 7.487 -14.180 -2.550 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.459 -12.976 -0.574 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.343 -14.644 -1.097 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.295 -13.057 -2.013 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.564 -14.268 -3.048 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.224 -11.306 -3.084 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.131 -12.449 -4.409 1.00 0.00 H new ATOM 699 N ARG A 44 6.115 -13.527 -0.627 1.00 0.00 N ATOM 700 CA ARG A 44 5.111 -13.070 0.327 1.00 0.00 C ATOM 701 C ARG A 44 5.768 -12.369 1.513 1.00 0.00 C ATOM 702 O ARG A 44 5.327 -11.311 1.962 1.00 0.00 O ATOM 703 CB ARG A 44 4.270 -14.249 0.819 1.00 0.00 C ATOM 704 CG ARG A 44 4.133 -15.368 -0.201 1.00 0.00 C ATOM 705 CD ARG A 44 2.915 -16.232 0.081 1.00 0.00 C ATOM 706 NE ARG A 44 2.356 -16.805 -1.141 1.00 0.00 N ATOM 707 CZ ARG A 44 2.850 -17.883 -1.739 1.00 0.00 C ATOM 708 NH1 ARG A 44 3.907 -18.502 -1.231 1.00 0.00 N ATOM 709 NH2 ARG A 44 2.286 -18.345 -2.848 1.00 0.00 N ATOM 0 H ARG A 44 6.076 -14.525 -0.835 1.00 0.00 H new ATOM 0 HA ARG A 44 4.462 -12.357 -0.180 1.00 0.00 H new ATOM 0 HB2 ARG A 44 4.719 -14.650 1.728 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.276 -13.889 1.086 1.00 0.00 H new ATOM 0 HG2 ARG A 44 4.055 -14.942 -1.201 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.030 -15.987 -0.187 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.190 -17.035 0.765 1.00 0.00 H new ATOM 0 HD3 ARG A 44 2.154 -15.634 0.582 1.00 0.00 H new ATOM 0 HE ARG A 44 1.542 -16.353 -1.558 1.00 0.00 H new ATOM 0 HH11 ARG A 44 4.343 -18.150 -0.379 1.00 0.00 H new ATOM 0 HH12 ARG A 44 4.284 -19.330 -1.693 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.473 -17.872 -3.242 1.00 0.00 H new ATOM 0 HH22 ARG A 44 2.666 -19.173 -3.307 1.00 0.00 H new ATOM 723 N PRO A 45 6.847 -12.972 2.033 1.00 0.00 N ATOM 724 CA PRO A 45 7.587 -12.424 3.174 1.00 0.00 C ATOM 725 C PRO A 45 8.226 -11.076 2.856 1.00 0.00 C ATOM 726 O PRO A 45 8.527 -10.295 3.758 1.00 0.00 O ATOM 727 CB PRO A 45 8.665 -13.478 3.437 1.00 0.00 C ATOM 728 CG PRO A 45 8.168 -14.706 2.755 1.00 0.00 C ATOM 729 CD PRO A 45 7.427 -14.236 1.549 1.00 0.00 C ATOM 0 HA PRO A 45 6.938 -12.236 4.029 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.630 -13.166 3.037 1.00 0.00 H new ATOM 0 HB3 PRO A 45 8.802 -13.646 4.505 1.00 0.00 H new ATOM 0 HG2 PRO A 45 8.995 -15.358 2.475 1.00 0.00 H new ATOM 0 HG3 PRO A 45 7.517 -15.281 3.413 1.00 0.00 H new ATOM 0 HD2 PRO A 45 8.088 -14.084 0.696 1.00 0.00 H new ATOM 0 HD3 PRO A 45 6.661 -14.945 1.236 1.00 0.00 H new ATOM 737 N GLU A 46 8.429 -10.811 1.570 1.00 0.00 N ATOM 738 CA GLU A 46 9.033 -9.557 1.135 1.00 0.00 C ATOM 739 C GLU A 46 7.988 -8.447 1.062 1.00 0.00 C ATOM 740 O GLU A 46 8.289 -7.280 1.315 1.00 0.00 O ATOM 741 CB GLU A 46 9.701 -9.734 -0.230 1.00 0.00 C ATOM 742 CG GLU A 46 10.900 -8.824 -0.443 1.00 0.00 C ATOM 743 CD GLU A 46 12.200 -9.455 0.016 1.00 0.00 C ATOM 744 OE1 GLU A 46 12.719 -10.334 -0.702 1.00 0.00 O ATOM 745 OE2 GLU A 46 12.698 -9.068 1.094 1.00 0.00 O ATOM 0 H GLU A 46 8.184 -11.447 0.811 1.00 0.00 H new ATOM 0 HA GLU A 46 9.789 -9.274 1.867 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.019 -10.771 -0.338 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.966 -9.543 -1.012 1.00 0.00 H new ATOM 0 HG2 GLU A 46 10.977 -8.572 -1.501 1.00 0.00 H new ATOM 0 HG3 GLU A 46 10.743 -7.890 0.097 1.00 0.00 H new ATOM 752 N ILE A 47 6.761 -8.819 0.715 1.00 0.00 N ATOM 753 CA ILE A 47 5.672 -7.856 0.609 1.00 0.00 C ATOM 754 C ILE A 47 5.059 -7.568 1.975 1.00 0.00 C ATOM 755 O ILE A 47 4.856 -6.411 2.344 1.00 0.00 O ATOM 756 CB ILE A 47 4.569 -8.356 -0.342 1.00 0.00 C ATOM 757 CG1 ILE A 47 5.184 -8.887 -1.638 1.00 0.00 C ATOM 758 CG2 ILE A 47 3.579 -7.239 -0.638 1.00 0.00 C ATOM 759 CD1 ILE A 47 4.189 -9.585 -2.538 1.00 0.00 C ATOM 0 H ILE A 47 6.496 -9.781 0.502 1.00 0.00 H new ATOM 0 HA ILE A 47 6.100 -6.939 0.205 1.00 0.00 H new ATOM 0 HB ILE A 47 4.033 -9.171 0.144 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.635 -8.058 -2.183 1.00 0.00 H new ATOM 0 HG13 ILE A 47 5.988 -9.581 -1.392 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.805 -7.608 -1.311 1.00 0.00 H new ATOM 0 HG22 ILE A 47 3.121 -6.903 0.292 1.00 0.00 H new ATOM 0 HG23 ILE A 47 4.101 -6.405 -1.107 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.695 -9.935 -3.438 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.756 -10.435 -2.011 1.00 0.00 H new ATOM 0 HD13 ILE A 47 3.398 -8.888 -2.815 1.00 0.00 H new ATOM 771 N ILE A 48 4.767 -8.628 2.722 1.00 0.00 N ATOM 772 CA ILE A 48 4.179 -8.488 4.048 1.00 0.00 C ATOM 773 C ILE A 48 4.973 -7.504 4.900 1.00 0.00 C ATOM 774 O ILE A 48 4.410 -6.577 5.481 1.00 0.00 O ATOM 775 CB ILE A 48 4.110 -9.843 4.778 1.00 0.00 C ATOM 776 CG1 ILE A 48 3.171 -10.798 4.039 1.00 0.00 C ATOM 777 CG2 ILE A 48 3.650 -9.647 6.215 1.00 0.00 C ATOM 778 CD1 ILE A 48 3.459 -12.258 4.310 1.00 0.00 C ATOM 0 H ILE A 48 4.928 -9.592 2.431 1.00 0.00 H new ATOM 0 HA ILE A 48 3.167 -8.108 3.907 1.00 0.00 H new ATOM 0 HB ILE A 48 5.107 -10.282 4.792 1.00 0.00 H new ATOM 0 HG12 ILE A 48 2.143 -10.579 4.327 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.248 -10.614 2.967 1.00 0.00 H new ATOM 0 HG21 ILE A 48 3.606 -10.613 6.718 1.00 0.00 H new ATOM 0 HG22 ILE A 48 4.353 -8.998 6.737 1.00 0.00 H new ATOM 0 HG23 ILE A 48 2.661 -9.189 6.221 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.755 -12.877 3.754 1.00 0.00 H new ATOM 0 HD12 ILE A 48 4.476 -12.493 3.996 1.00 0.00 H new ATOM 0 HD13 ILE A 48 3.354 -12.458 5.376 1.00 0.00 H new ATOM 790 N GLN A 49 6.284 -7.713 4.969 1.00 0.00 N ATOM 791 CA GLN A 49 7.155 -6.842 5.750 1.00 0.00 C ATOM 792 C GLN A 49 7.082 -5.405 5.246 1.00 0.00 C ATOM 793 O GLN A 49 7.004 -4.463 6.035 1.00 0.00 O ATOM 794 CB GLN A 49 8.599 -7.344 5.689 1.00 0.00 C ATOM 795 CG GLN A 49 9.480 -6.797 6.800 1.00 0.00 C ATOM 796 CD GLN A 49 10.038 -5.424 6.481 1.00 0.00 C ATOM 797 OE1 GLN A 49 9.561 -4.412 6.995 1.00 0.00 O ATOM 798 NE2 GLN A 49 11.055 -5.382 5.628 1.00 0.00 N ATOM 0 H GLN A 49 6.766 -8.477 4.494 1.00 0.00 H new ATOM 0 HA GLN A 49 6.814 -6.862 6.785 1.00 0.00 H new ATOM 0 HB2 GLN A 49 8.599 -8.433 5.739 1.00 0.00 H new ATOM 0 HB3 GLN A 49 9.030 -7.070 4.726 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.903 -6.745 7.723 1.00 0.00 H new ATOM 0 HG3 GLN A 49 10.304 -7.488 6.978 1.00 0.00 H new ATOM 0 HE21 GLN A 49 11.419 -6.246 5.226 1.00 0.00 H new ATOM 0 HE22 GLN A 49 11.472 -4.486 5.375 1.00 0.00 H new ATOM 807 N TRP A 50 7.108 -5.243 3.928 1.00 0.00 N ATOM 808 CA TRP A 50 7.045 -3.920 3.319 1.00 0.00 C ATOM 809 C TRP A 50 5.910 -3.098 3.919 1.00 0.00 C ATOM 810 O TRP A 50 6.101 -1.941 4.297 1.00 0.00 O ATOM 811 CB TRP A 50 6.858 -4.040 1.805 1.00 0.00 C ATOM 812 CG TRP A 50 6.833 -2.717 1.102 1.00 0.00 C ATOM 813 CD1 TRP A 50 7.910 -2.002 0.662 1.00 0.00 C ATOM 814 CD2 TRP A 50 5.673 -1.950 0.761 1.00 0.00 C ATOM 815 NE1 TRP A 50 7.490 -0.837 0.068 1.00 0.00 N ATOM 816 CE2 TRP A 50 6.122 -0.782 0.115 1.00 0.00 C ATOM 817 CE3 TRP A 50 4.300 -2.137 0.936 1.00 0.00 C ATOM 818 CZ2 TRP A 50 5.245 0.193 -0.354 1.00 0.00 C ATOM 819 CZ3 TRP A 50 3.431 -1.169 0.471 1.00 0.00 C ATOM 820 CH2 TRP A 50 3.905 -0.016 -0.169 1.00 0.00 C ATOM 0 H TRP A 50 7.172 -6.012 3.261 1.00 0.00 H new ATOM 0 HA TRP A 50 7.986 -3.409 3.523 1.00 0.00 H new ATOM 0 HB2 TRP A 50 7.665 -4.647 1.394 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.927 -4.569 1.602 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.941 -2.308 0.766 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.098 -0.128 -0.342 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.924 -3.023 1.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 5.609 1.083 -0.846 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 2.368 -1.303 0.603 1.00 0.00 H new ATOM 0 HH2 TRP A 50 3.200 0.721 -0.523 1.00 0.00 H new ATOM 831 N PHE A 51 4.729 -3.701 4.005 1.00 0.00 N ATOM 832 CA PHE A 51 3.563 -3.023 4.560 1.00 0.00 C ATOM 833 C PHE A 51 3.863 -2.476 5.952 1.00 0.00 C ATOM 834 O PHE A 51 3.461 -1.364 6.294 1.00 0.00 O ATOM 835 CB PHE A 51 2.372 -3.982 4.622 1.00 0.00 C ATOM 836 CG PHE A 51 1.588 -4.048 3.343 1.00 0.00 C ATOM 837 CD1 PHE A 51 0.530 -3.182 3.117 1.00 0.00 C ATOM 838 CD2 PHE A 51 1.909 -4.976 2.365 1.00 0.00 C ATOM 839 CE1 PHE A 51 -0.193 -3.242 1.941 1.00 0.00 C ATOM 840 CE2 PHE A 51 1.190 -5.040 1.187 1.00 0.00 C ATOM 841 CZ PHE A 51 0.138 -4.171 0.974 1.00 0.00 C ATOM 0 H PHE A 51 4.554 -4.658 3.698 1.00 0.00 H new ATOM 0 HA PHE A 51 3.314 -2.187 3.907 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.732 -4.980 4.870 1.00 0.00 H new ATOM 0 HB3 PHE A 51 1.709 -3.673 5.430 1.00 0.00 H new ATOM 0 HD1 PHE A 51 0.268 -2.452 3.868 1.00 0.00 H new ATOM 0 HD2 PHE A 51 2.731 -5.657 2.526 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -1.017 -2.563 1.778 1.00 0.00 H new ATOM 0 HE2 PHE A 51 1.450 -5.769 0.434 1.00 0.00 H new ATOM 0 HZ PHE A 51 -0.425 -4.218 0.053 1.00 0.00 H new ATOM 851 N GLY A 52 4.573 -3.265 6.752 1.00 0.00 N ATOM 852 CA GLY A 52 4.915 -2.844 8.098 1.00 0.00 C ATOM 853 C GLY A 52 5.767 -1.590 8.114 1.00 0.00 C ATOM 854 O GLY A 52 5.469 -0.638 8.836 1.00 0.00 O ATOM 0 H GLY A 52 4.918 -4.189 6.492 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.000 -2.665 8.663 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.449 -3.649 8.603 1.00 0.00 H new ATOM 858 N ASP A 53 6.830 -1.589 7.317 1.00 0.00 N ATOM 859 CA ASP A 53 7.728 -0.442 7.243 1.00 0.00 C ATOM 860 C ASP A 53 7.040 0.746 6.579 1.00 0.00 C ATOM 861 O ASP A 53 7.280 1.898 6.940 1.00 0.00 O ATOM 862 CB ASP A 53 8.996 -0.810 6.470 1.00 0.00 C ATOM 863 CG ASP A 53 10.074 -1.388 7.367 1.00 0.00 C ATOM 864 OD1 ASP A 53 10.064 -1.083 8.577 1.00 0.00 O ATOM 865 OD2 ASP A 53 10.928 -2.143 6.857 1.00 0.00 O ATOM 0 H ASP A 53 7.091 -2.369 6.714 1.00 0.00 H new ATOM 0 HA ASP A 53 8.000 -0.159 8.260 1.00 0.00 H new ATOM 0 HB2 ASP A 53 8.747 -1.533 5.693 1.00 0.00 H new ATOM 0 HB3 ASP A 53 9.382 0.077 5.968 1.00 0.00 H new ATOM 870 N THR A 54 6.182 0.458 5.605 1.00 0.00 N ATOM 871 CA THR A 54 5.460 1.502 4.889 1.00 0.00 C ATOM 872 C THR A 54 4.634 2.354 5.846 1.00 0.00 C ATOM 873 O THR A 54 4.590 3.578 5.721 1.00 0.00 O ATOM 874 CB THR A 54 4.528 0.906 3.816 1.00 0.00 C ATOM 875 OG1 THR A 54 5.259 0.000 2.982 1.00 0.00 O ATOM 876 CG2 THR A 54 3.913 2.005 2.964 1.00 0.00 C ATOM 0 H THR A 54 5.970 -0.490 5.294 1.00 0.00 H new ATOM 0 HA THR A 54 6.209 2.128 4.403 1.00 0.00 H new ATOM 0 HB THR A 54 3.725 0.368 4.320 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.250 -0.894 3.384 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.259 1.561 2.214 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.334 2.676 3.598 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.705 2.567 2.468 1.00 0.00 H new ATOM 884 N ARG A 55 3.981 1.700 6.801 1.00 0.00 N ATOM 885 CA ARG A 55 3.156 2.399 7.779 1.00 0.00 C ATOM 886 C ARG A 55 3.969 3.456 8.520 1.00 0.00 C ATOM 887 O ARG A 55 3.588 4.626 8.567 1.00 0.00 O ATOM 888 CB ARG A 55 2.560 1.406 8.778 1.00 0.00 C ATOM 889 CG ARG A 55 1.512 0.487 8.172 1.00 0.00 C ATOM 890 CD ARG A 55 0.649 -0.158 9.246 1.00 0.00 C ATOM 891 NE ARG A 55 1.427 -1.027 10.125 1.00 0.00 N ATOM 892 CZ ARG A 55 1.840 -2.241 9.779 1.00 0.00 C ATOM 893 NH1 ARG A 55 1.551 -2.727 8.580 1.00 0.00 N ATOM 894 NH2 ARG A 55 2.544 -2.972 10.634 1.00 0.00 N ATOM 0 H ARG A 55 4.007 0.687 6.918 1.00 0.00 H new ATOM 0 HA ARG A 55 2.347 2.896 7.245 1.00 0.00 H new ATOM 0 HB2 ARG A 55 3.363 0.800 9.198 1.00 0.00 H new ATOM 0 HB3 ARG A 55 2.112 1.959 9.604 1.00 0.00 H new ATOM 0 HG2 ARG A 55 0.881 1.054 7.488 1.00 0.00 H new ATOM 0 HG3 ARG A 55 2.003 -0.288 7.584 1.00 0.00 H new ATOM 0 HD2 ARG A 55 0.167 0.619 9.839 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -0.145 -0.737 8.774 1.00 0.00 H new ATOM 0 HE ARG A 55 1.666 -0.683 11.055 1.00 0.00 H new ATOM 0 HH11 ARG A 55 1.010 -2.168 7.920 1.00 0.00 H new ATOM 0 HH12 ARG A 55 1.870 -3.660 8.317 1.00 0.00 H new ATOM 0 HH21 ARG A 55 2.768 -2.602 11.558 1.00 0.00 H new ATOM 0 HH22 ARG A 55 2.861 -3.904 10.368 1.00 0.00 H new ATOM 908 N TYR A 56 5.090 3.037 9.097 1.00 0.00 N ATOM 909 CA TYR A 56 5.955 3.946 9.838 1.00 0.00 C ATOM 910 C TYR A 56 6.124 5.266 9.091 1.00 0.00 C ATOM 911 O TYR A 56 5.758 6.328 9.595 1.00 0.00 O ATOM 912 CB TYR A 56 7.322 3.303 10.075 1.00 0.00 C ATOM 913 CG TYR A 56 8.450 4.304 10.193 1.00 0.00 C ATOM 914 CD1 TYR A 56 8.424 5.298 11.163 1.00 0.00 C ATOM 915 CD2 TYR A 56 9.542 4.254 9.335 1.00 0.00 C ATOM 916 CE1 TYR A 56 9.452 6.214 11.274 1.00 0.00 C ATOM 917 CE2 TYR A 56 10.575 5.165 9.439 1.00 0.00 C ATOM 918 CZ TYR A 56 10.525 6.144 10.410 1.00 0.00 C ATOM 919 OH TYR A 56 11.551 7.054 10.518 1.00 0.00 O ATOM 0 H TYR A 56 5.421 2.073 9.065 1.00 0.00 H new ATOM 0 HA TYR A 56 5.486 4.151 10.800 1.00 0.00 H new ATOM 0 HB2 TYR A 56 7.280 2.706 10.986 1.00 0.00 H new ATOM 0 HB3 TYR A 56 7.539 2.618 9.255 1.00 0.00 H new ATOM 0 HD1 TYR A 56 7.586 5.356 11.842 1.00 0.00 H new ATOM 0 HD2 TYR A 56 9.584 3.489 8.573 1.00 0.00 H new ATOM 0 HE1 TYR A 56 9.416 6.981 12.033 1.00 0.00 H new ATOM 0 HE2 TYR A 56 11.417 5.111 8.764 1.00 0.00 H new ATOM 0 HH TYR A 56 12.229 6.865 9.836 1.00 0.00 H new ATOM 929 N ALA A 57 6.682 5.191 7.887 1.00 0.00 N ATOM 930 CA ALA A 57 6.897 6.378 7.069 1.00 0.00 C ATOM 931 C ALA A 57 5.621 7.203 6.952 1.00 0.00 C ATOM 932 O ALA A 57 5.634 8.418 7.153 1.00 0.00 O ATOM 933 CB ALA A 57 7.402 5.983 5.689 1.00 0.00 C ATOM 0 H ALA A 57 6.993 4.320 7.457 1.00 0.00 H new ATOM 0 HA ALA A 57 7.652 6.994 7.558 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.558 6.879 5.089 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.344 5.443 5.787 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.666 5.343 5.202 1.00 0.00 H new ATOM 939 N LEU A 58 4.519 6.536 6.624 1.00 0.00 N ATOM 940 CA LEU A 58 3.233 7.209 6.479 1.00 0.00 C ATOM 941 C LEU A 58 2.870 7.971 7.750 1.00 0.00 C ATOM 942 O LEU A 58 2.783 9.199 7.747 1.00 0.00 O ATOM 943 CB LEU A 58 2.138 6.192 6.150 1.00 0.00 C ATOM 944 CG LEU A 58 0.698 6.673 6.336 1.00 0.00 C ATOM 945 CD1 LEU A 58 0.239 7.466 5.123 1.00 0.00 C ATOM 946 CD2 LEU A 58 -0.230 5.493 6.586 1.00 0.00 C ATOM 0 H LEU A 58 4.491 5.531 6.454 1.00 0.00 H new ATOM 0 HA LEU A 58 3.315 7.924 5.660 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.263 5.875 5.115 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.289 5.311 6.773 1.00 0.00 H new ATOM 0 HG LEU A 58 0.664 7.328 7.207 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.788 7.800 5.274 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.886 8.333 4.989 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.289 6.835 4.236 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.250 5.854 6.716 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.191 4.813 5.735 1.00 0.00 H new ATOM 0 HD23 LEU A 58 0.086 4.966 7.486 1.00 0.00 H new ATOM 958 N LYS A 59 2.661 7.234 8.836 1.00 0.00 N ATOM 959 CA LYS A 59 2.311 7.839 10.115 1.00 0.00 C ATOM 960 C LYS A 59 3.109 9.118 10.348 1.00 0.00 C ATOM 961 O LYS A 59 2.573 10.117 10.830 1.00 0.00 O ATOM 962 CB LYS A 59 2.566 6.852 11.256 1.00 0.00 C ATOM 963 CG LYS A 59 2.319 7.439 12.635 1.00 0.00 C ATOM 964 CD LYS A 59 3.578 8.070 13.206 1.00 0.00 C ATOM 965 CE LYS A 59 4.390 7.067 14.010 1.00 0.00 C ATOM 966 NZ LYS A 59 4.831 5.914 13.176 1.00 0.00 N ATOM 0 H LYS A 59 2.728 6.216 8.855 1.00 0.00 H new ATOM 0 HA LYS A 59 1.251 8.092 10.091 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.925 5.981 11.121 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.597 6.502 11.199 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.530 8.188 12.576 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.966 6.656 13.307 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.188 8.466 12.394 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.307 8.913 13.842 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.263 7.563 14.434 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.793 6.703 14.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.451 5.297 13.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.999 5.375 12.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.351 6.264 12.346 1.00 0.00 H new ATOM 980 N HIS A 60 4.392 9.082 10.002 1.00 0.00 N ATOM 981 CA HIS A 60 5.263 10.240 10.172 1.00 0.00 C ATOM 982 C HIS A 60 5.016 11.271 9.075 1.00 0.00 C ATOM 983 O HIS A 60 5.156 12.473 9.295 1.00 0.00 O ATOM 984 CB HIS A 60 6.729 9.807 10.162 1.00 0.00 C ATOM 985 CG HIS A 60 7.189 9.221 11.461 1.00 0.00 C ATOM 986 ND1 HIS A 60 7.097 7.961 11.946 1.00 0.00 N flip ATOM 987 CD2 HIS A 60 7.830 9.959 12.434 1.00 0.00 C flip ATOM 988 CE1 HIS A 60 7.679 7.959 13.190 1.00 0.00 C flip ATOM 989 NE2 HIS A 60 8.114 9.177 13.461 1.00 0.00 N flip ATOM 0 H HIS A 60 4.852 8.264 9.602 1.00 0.00 H new ATOM 0 HA HIS A 60 5.034 10.698 11.134 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.877 9.074 9.369 1.00 0.00 H new ATOM 0 HB3 HIS A 60 7.352 10.668 9.920 1.00 0.00 H new ATOM 0 HD2 HIS A 60 8.063 11.011 12.367 1.00 0.00 H new ATOM 0 HE1 HIS A 60 7.767 7.102 13.841 1.00 0.00 H new ATOM 0 HE2 HIS A 60 8.588 9.465 14.317 1.00 0.00 H new ATOM 998 N GLY A 61 4.649 10.791 7.890 1.00 0.00 N ATOM 999 CA GLY A 61 4.390 11.684 6.776 1.00 0.00 C ATOM 1000 C GLY A 61 5.517 11.687 5.762 1.00 0.00 C ATOM 1001 O GLY A 61 5.909 12.743 5.264 1.00 0.00 O ATOM 0 H GLY A 61 4.527 9.800 7.682 1.00 0.00 H new ATOM 0 HA2 GLY A 61 3.464 11.387 6.284 1.00 0.00 H new ATOM 0 HA3 GLY A 61 4.241 12.696 7.152 1.00 0.00 H new ATOM 1005 N GLN A 62 6.040 10.504 5.457 1.00 0.00 N ATOM 1006 CA GLN A 62 7.131 10.376 4.497 1.00 0.00 C ATOM 1007 C GLN A 62 6.596 10.057 3.105 1.00 0.00 C ATOM 1008 O GLN A 62 6.980 10.691 2.121 1.00 0.00 O ATOM 1009 CB GLN A 62 8.106 9.286 4.944 1.00 0.00 C ATOM 1010 CG GLN A 62 9.193 9.789 5.880 1.00 0.00 C ATOM 1011 CD GLN A 62 10.479 8.995 5.760 1.00 0.00 C ATOM 1012 OE1 GLN A 62 11.338 9.303 4.933 1.00 0.00 O ATOM 1013 NE2 GLN A 62 10.620 7.967 6.589 1.00 0.00 N ATOM 0 H GLN A 62 5.727 9.621 5.860 1.00 0.00 H new ATOM 0 HA GLN A 62 7.658 11.329 4.454 1.00 0.00 H new ATOM 0 HB2 GLN A 62 7.548 8.493 5.442 1.00 0.00 H new ATOM 0 HB3 GLN A 62 8.572 8.844 4.064 1.00 0.00 H new ATOM 0 HG2 GLN A 62 9.396 10.838 5.664 1.00 0.00 H new ATOM 0 HG3 GLN A 62 8.834 9.739 6.908 1.00 0.00 H new ATOM 0 HE21 GLN A 62 9.883 7.747 7.259 1.00 0.00 H new ATOM 0 HE22 GLN A 62 11.465 7.397 6.556 1.00 0.00 H new ATOM 1022 N LEU A 63 5.709 9.072 3.029 1.00 0.00 N ATOM 1023 CA LEU A 63 5.121 8.668 1.756 1.00 0.00 C ATOM 1024 C LEU A 63 4.599 9.878 0.989 1.00 0.00 C ATOM 1025 O LEU A 63 3.669 10.553 1.431 1.00 0.00 O ATOM 1026 CB LEU A 63 3.986 7.669 1.990 1.00 0.00 C ATOM 1027 CG LEU A 63 4.381 6.192 1.989 1.00 0.00 C ATOM 1028 CD1 LEU A 63 5.457 5.926 3.030 1.00 0.00 C ATOM 1029 CD2 LEU A 63 3.164 5.314 2.240 1.00 0.00 C ATOM 0 H LEU A 63 5.381 8.538 3.833 1.00 0.00 H new ATOM 0 HA LEU A 63 5.899 8.191 1.160 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.518 7.899 2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.229 7.823 1.221 1.00 0.00 H new ATOM 0 HG LEU A 63 4.786 5.945 1.008 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.725 4.870 3.014 1.00 0.00 H new ATOM 0 HD12 LEU A 63 6.338 6.527 2.805 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.080 6.190 4.018 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.464 4.266 2.236 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.729 5.563 3.208 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.426 5.483 1.456 1.00 0.00 H new ATOM 1041 N LYS A 64 5.202 10.147 -0.164 1.00 0.00 N ATOM 1042 CA LYS A 64 4.796 11.273 -0.996 1.00 0.00 C ATOM 1043 C LYS A 64 3.612 10.897 -1.881 1.00 0.00 C ATOM 1044 O LYS A 64 2.838 11.759 -2.297 1.00 0.00 O ATOM 1045 CB LYS A 64 5.967 11.741 -1.863 1.00 0.00 C ATOM 1046 CG LYS A 64 5.936 13.227 -2.177 1.00 0.00 C ATOM 1047 CD LYS A 64 5.189 13.508 -3.470 1.00 0.00 C ATOM 1048 CE LYS A 64 5.021 15.002 -3.703 1.00 0.00 C ATOM 1049 NZ LYS A 64 4.185 15.285 -4.902 1.00 0.00 N ATOM 0 H LYS A 64 5.974 9.600 -0.544 1.00 0.00 H new ATOM 0 HA LYS A 64 4.491 12.087 -0.339 1.00 0.00 H new ATOM 0 HB2 LYS A 64 6.902 11.505 -1.354 1.00 0.00 H new ATOM 0 HB3 LYS A 64 5.963 11.181 -2.798 1.00 0.00 H new ATOM 0 HG2 LYS A 64 5.459 13.763 -1.356 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.955 13.605 -2.255 1.00 0.00 H new ATOM 0 HD2 LYS A 64 5.730 13.067 -4.307 1.00 0.00 H new ATOM 0 HD3 LYS A 64 4.209 13.031 -3.436 1.00 0.00 H new ATOM 0 HE2 LYS A 64 4.563 15.457 -2.825 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.001 15.463 -3.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.094 16.313 -5.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 4.635 14.872 -5.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 3.241 14.867 -4.774 1.00 0.00 H new ATOM 1063 N TRP A 65 3.478 9.607 -2.165 1.00 0.00 N ATOM 1064 CA TRP A 65 2.387 9.118 -3.000 1.00 0.00 C ATOM 1065 C TRP A 65 1.107 8.961 -2.187 1.00 0.00 C ATOM 1066 O TRP A 65 0.004 9.031 -2.729 1.00 0.00 O ATOM 1067 CB TRP A 65 2.767 7.781 -3.640 1.00 0.00 C ATOM 1068 CG TRP A 65 3.527 6.876 -2.718 1.00 0.00 C ATOM 1069 CD1 TRP A 65 4.868 6.907 -2.461 1.00 0.00 C ATOM 1070 CD2 TRP A 65 2.991 5.806 -1.932 1.00 0.00 C ATOM 1071 NE1 TRP A 65 5.197 5.920 -1.563 1.00 0.00 N ATOM 1072 CE2 TRP A 65 4.063 5.232 -1.223 1.00 0.00 C ATOM 1073 CE3 TRP A 65 1.708 5.279 -1.757 1.00 0.00 C ATOM 1074 CZ2 TRP A 65 3.891 4.157 -0.355 1.00 0.00 C ATOM 1075 CZ3 TRP A 65 1.539 4.212 -0.896 1.00 0.00 C ATOM 1076 CH2 TRP A 65 2.625 3.660 -0.203 1.00 0.00 C ATOM 0 H TRP A 65 4.111 8.881 -1.830 1.00 0.00 H new ATOM 0 HA TRP A 65 2.208 9.851 -3.786 1.00 0.00 H new ATOM 0 HB2 TRP A 65 1.860 7.274 -3.970 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.368 7.970 -4.529 1.00 0.00 H new ATOM 0 HD1 TRP A 65 5.567 7.604 -2.899 1.00 0.00 H new ATOM 0 HE1 TRP A 65 6.134 5.731 -1.207 1.00 0.00 H new ATOM 0 HE3 TRP A 65 0.864 5.698 -2.285 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.727 3.730 0.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 0.553 3.796 -0.754 1.00 0.00 H new ATOM 0 HH2 TRP A 65 2.460 2.827 0.464 1.00 0.00 H new ATOM 1087 N PHE A 66 1.261 8.749 -0.884 1.00 0.00 N ATOM 1088 CA PHE A 66 0.116 8.581 0.003 1.00 0.00 C ATOM 1089 C PHE A 66 -0.571 9.919 0.263 1.00 0.00 C ATOM 1090 O PHE A 66 0.064 10.973 0.223 1.00 0.00 O ATOM 1091 CB PHE A 66 0.558 7.956 1.328 1.00 0.00 C ATOM 1092 CG PHE A 66 -0.556 7.279 2.073 1.00 0.00 C ATOM 1093 CD1 PHE A 66 -1.512 8.024 2.744 1.00 0.00 C ATOM 1094 CD2 PHE A 66 -0.648 5.897 2.103 1.00 0.00 C ATOM 1095 CE1 PHE A 66 -2.540 7.404 3.430 1.00 0.00 C ATOM 1096 CE2 PHE A 66 -1.673 5.271 2.787 1.00 0.00 C ATOM 1097 CZ PHE A 66 -2.619 6.026 3.452 1.00 0.00 C ATOM 0 H PHE A 66 2.167 8.690 -0.419 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.596 7.915 -0.485 1.00 0.00 H new ATOM 0 HB2 PHE A 66 1.347 7.230 1.133 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.988 8.732 1.961 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -1.454 9.102 2.731 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.090 5.302 1.586 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -3.280 7.997 3.948 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -1.734 4.193 2.801 1.00 0.00 H new ATOM 0 HZ PHE A 66 -3.420 5.539 3.989 1.00 0.00 H new