USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=10 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+ 146:sc= 1.06 (180deg=0) USER MOD Set 1.2: A 60 HIS : no HE2:sc= -2.87 K(o=-1.8,f=-4.5) USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.00815 USER MOD Single : A 12 LYS NZ :NH3+ 146:sc= -0.247 (180deg=-1.24) USER MOD Single : A 14 GLN : amide:sc= -5.02! C(o=-5!,f=-5.7!) 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) USER MOD Single : A 25 CYS SG : rot -111:sc= 1.15 USER MOD Single : A 26 GLN : amide:sc= -0.378 X(o=-0.38,f=-0.43) USER MOD Single : A 33 TYR OH : rot 119:sc= 0.175 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.11 K(o=-0.11,f=-1.6!) USER MOD Single : A 40 THR OG1 : rot -84:sc= 1.19 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.0045) USER MOD Single : A 54 THR OG1 : rot -166:sc= 0.457 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= -0.566 X(o=-0.57,f=-0.57) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 134 N THR A 11 12.029 -2.985 -7.023 1.00 0.00 N ATOM 135 CA THR A 11 12.198 -2.072 -8.146 1.00 0.00 C ATOM 136 C THR A 11 10.999 -1.141 -8.284 1.00 0.00 C ATOM 137 O THR A 11 9.874 -1.507 -7.943 1.00 0.00 O ATOM 138 CB THR A 11 12.394 -2.838 -9.469 1.00 0.00 C ATOM 139 OG1 THR A 11 12.371 -1.925 -10.572 1.00 0.00 O ATOM 140 CG2 THR A 11 11.310 -3.889 -9.651 1.00 0.00 C ATOM 0 HA THR A 11 13.091 -1.482 -7.941 1.00 0.00 H new ATOM 0 HB THR A 11 13.361 -3.339 -9.433 1.00 0.00 H new ATOM 0 HG1 THR A 11 12.498 -2.419 -11.409 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.469 -4.417 -10.591 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.350 -4.599 -8.825 1.00 0.00 H new ATOM 0 HG23 THR A 11 10.333 -3.405 -9.667 1.00 0.00 H new ATOM 148 N LYS A 12 11.246 0.064 -8.787 1.00 0.00 N ATOM 149 CA LYS A 12 10.186 1.048 -8.973 1.00 0.00 C ATOM 150 C LYS A 12 8.880 0.371 -9.378 1.00 0.00 C ATOM 151 O LYS A 12 7.829 0.631 -8.793 1.00 0.00 O ATOM 152 CB LYS A 12 10.593 2.072 -10.035 1.00 0.00 C ATOM 153 CG LYS A 12 9.538 3.135 -10.290 1.00 0.00 C ATOM 154 CD LYS A 12 10.155 4.414 -10.829 1.00 0.00 C ATOM 155 CE LYS A 12 10.632 5.320 -9.704 1.00 0.00 C ATOM 156 NZ LYS A 12 12.042 5.032 -9.320 1.00 0.00 N ATOM 0 H LYS A 12 12.172 0.383 -9.073 1.00 0.00 H new ATOM 0 HA LYS A 12 10.030 1.561 -8.024 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.518 2.557 -9.724 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.805 1.551 -10.968 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.803 2.757 -11.001 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.005 3.349 -9.364 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.994 4.168 -11.480 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.423 4.944 -11.439 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.546 6.361 -10.015 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.986 5.192 -8.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.512 5.915 -9.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.055 4.361 -8.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.545 4.618 -10.131 1.00 0.00 H new ATOM 170 N GLU A 13 8.955 -0.498 -10.380 1.00 0.00 N ATOM 171 CA GLU A 13 7.778 -1.212 -10.862 1.00 0.00 C ATOM 172 C GLU A 13 7.126 -2.008 -9.735 1.00 0.00 C ATOM 173 O GLU A 13 6.005 -1.712 -9.321 1.00 0.00 O ATOM 174 CB GLU A 13 8.157 -2.150 -12.010 1.00 0.00 C ATOM 175 CG GLU A 13 8.063 -1.502 -13.381 1.00 0.00 C ATOM 176 CD GLU A 13 6.802 -0.677 -13.551 1.00 0.00 C ATOM 177 OE1 GLU A 13 5.712 -1.183 -13.212 1.00 0.00 O ATOM 178 OE2 GLU A 13 6.905 0.475 -14.022 1.00 0.00 O ATOM 0 H GLU A 13 9.818 -0.725 -10.874 1.00 0.00 H new ATOM 0 HA GLU A 13 7.062 -0.475 -11.226 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.175 -2.507 -11.855 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.505 -3.023 -11.985 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.933 -0.865 -13.538 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.092 -2.276 -14.148 1.00 0.00 H new ATOM 185 N GLN A 14 7.836 -3.019 -9.244 1.00 0.00 N ATOM 186 CA GLN A 14 7.326 -3.858 -8.166 1.00 0.00 C ATOM 187 C GLN A 14 6.676 -3.010 -7.077 1.00 0.00 C ATOM 188 O GLN A 14 5.623 -3.364 -6.546 1.00 0.00 O ATOM 189 CB GLN A 14 8.455 -4.699 -7.569 1.00 0.00 C ATOM 190 CG GLN A 14 8.998 -5.752 -8.521 1.00 0.00 C ATOM 191 CD GLN A 14 10.147 -6.542 -7.925 1.00 0.00 C ATOM 192 OE1 GLN A 14 11.051 -5.975 -7.310 1.00 0.00 O ATOM 193 NE2 GLN A 14 10.117 -7.857 -8.104 1.00 0.00 N ATOM 0 H GLN A 14 8.766 -3.277 -9.575 1.00 0.00 H new ATOM 0 HA GLN A 14 6.569 -4.522 -8.583 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.269 -4.039 -7.268 1.00 0.00 H new ATOM 0 HB3 GLN A 14 8.093 -5.190 -6.666 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.195 -6.437 -8.795 1.00 0.00 H new ATOM 0 HG3 GLN A 14 9.332 -5.268 -9.439 1.00 0.00 H new ATOM 0 HE21 GLN A 14 9.348 -8.284 -8.620 1.00 0.00 H new ATOM 0 HE22 GLN A 14 10.863 -8.440 -7.725 1.00 0.00 H new ATOM 202 N LEU A 15 7.311 -1.890 -6.749 1.00 0.00 N ATOM 203 CA LEU A 15 6.795 -0.991 -5.722 1.00 0.00 C ATOM 204 C LEU A 15 5.564 -0.243 -6.223 1.00 0.00 C ATOM 205 O LEU A 15 4.670 0.091 -5.445 1.00 0.00 O ATOM 206 CB LEU A 15 7.876 0.006 -5.300 1.00 0.00 C ATOM 207 CG LEU A 15 8.834 -0.466 -4.206 1.00 0.00 C ATOM 208 CD1 LEU A 15 9.648 0.701 -3.669 1.00 0.00 C ATOM 209 CD2 LEU A 15 8.067 -1.146 -3.082 1.00 0.00 C ATOM 0 H LEU A 15 8.183 -1.583 -7.179 1.00 0.00 H new ATOM 0 HA LEU A 15 6.506 -1.591 -4.859 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.463 0.269 -6.180 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.387 0.918 -4.958 1.00 0.00 H new ATOM 0 HG LEU A 15 9.521 -1.192 -4.640 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.324 0.346 -2.891 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.227 1.144 -4.479 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.977 1.451 -3.251 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.765 -1.475 -2.312 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.356 -0.443 -2.649 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.530 -2.008 -3.478 1.00 0.00 H new ATOM 221 N ALA A 16 5.524 0.016 -7.526 1.00 0.00 N ATOM 222 CA ALA A 16 4.400 0.721 -8.130 1.00 0.00 C ATOM 223 C ALA A 16 3.093 -0.029 -7.897 1.00 0.00 C ATOM 224 O ALA A 16 2.051 0.582 -7.656 1.00 0.00 O ATOM 225 CB ALA A 16 4.640 0.917 -9.620 1.00 0.00 C ATOM 0 H ALA A 16 6.257 -0.252 -8.183 1.00 0.00 H new ATOM 0 HA ALA A 16 4.317 1.698 -7.655 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.793 1.445 -10.059 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.548 1.501 -9.768 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.751 -0.055 -10.102 1.00 0.00 H new ATOM 231 N ILE A 17 3.154 -1.354 -7.972 1.00 0.00 N ATOM 232 CA ILE A 17 1.975 -2.186 -7.769 1.00 0.00 C ATOM 233 C ILE A 17 1.580 -2.230 -6.297 1.00 0.00 C ATOM 234 O ILE A 17 0.404 -2.373 -5.962 1.00 0.00 O ATOM 235 CB ILE A 17 2.206 -3.623 -8.271 1.00 0.00 C ATOM 236 CG1 ILE A 17 2.342 -3.639 -9.795 1.00 0.00 C ATOM 237 CG2 ILE A 17 1.068 -4.529 -7.825 1.00 0.00 C ATOM 238 CD1 ILE A 17 3.241 -4.741 -10.310 1.00 0.00 C ATOM 0 H ILE A 17 4.008 -1.875 -8.172 1.00 0.00 H new ATOM 0 HA ILE A 17 1.168 -1.735 -8.346 1.00 0.00 H new ATOM 0 HB ILE A 17 3.134 -3.998 -7.839 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.353 -3.751 -10.239 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.733 -2.677 -10.127 1.00 0.00 H new ATOM 0 HG21 ILE A 17 1.246 -5.541 -8.188 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.015 -4.537 -6.736 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.127 -4.158 -8.231 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.291 -4.692 -11.398 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.241 -4.618 -9.895 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.840 -5.709 -10.009 1.00 0.00 H new ATOM 250 N LEU A 18 2.571 -2.105 -5.421 1.00 0.00 N ATOM 251 CA LEU A 18 2.328 -2.129 -3.982 1.00 0.00 C ATOM 252 C LEU A 18 1.723 -0.811 -3.510 1.00 0.00 C ATOM 253 O LEU A 18 0.655 -0.790 -2.898 1.00 0.00 O ATOM 254 CB LEU A 18 3.631 -2.404 -3.230 1.00 0.00 C ATOM 255 CG LEU A 18 3.956 -3.874 -2.963 1.00 0.00 C ATOM 256 CD1 LEU A 18 5.405 -4.032 -2.531 1.00 0.00 C ATOM 257 CD2 LEU A 18 3.018 -4.444 -1.909 1.00 0.00 C ATOM 0 H LEU A 18 3.550 -1.986 -5.681 1.00 0.00 H new ATOM 0 HA LEU A 18 1.618 -2.929 -3.771 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.453 -1.968 -3.798 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.592 -1.882 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 18 3.813 -4.431 -3.889 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.617 -5.085 -2.346 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.062 -3.663 -3.319 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.577 -3.461 -1.618 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.264 -5.491 -1.731 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.129 -3.883 -0.981 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.988 -4.367 -2.258 1.00 0.00 H new ATOM 269 N LYS A 19 2.412 0.287 -3.800 1.00 0.00 N ATOM 270 CA LYS A 19 1.942 1.611 -3.409 1.00 0.00 C ATOM 271 C LYS A 19 0.437 1.739 -3.622 1.00 0.00 C ATOM 272 O LYS A 19 -0.266 2.340 -2.810 1.00 0.00 O ATOM 273 CB LYS A 19 2.675 2.691 -4.208 1.00 0.00 C ATOM 274 CG LYS A 19 4.151 2.804 -3.867 1.00 0.00 C ATOM 275 CD LYS A 19 4.788 4.009 -4.539 1.00 0.00 C ATOM 276 CE LYS A 19 6.300 4.001 -4.379 1.00 0.00 C ATOM 277 NZ LYS A 19 6.967 4.887 -5.373 1.00 0.00 N ATOM 0 H LYS A 19 3.298 0.286 -4.305 1.00 0.00 H new ATOM 0 HA LYS A 19 2.153 1.746 -2.348 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.572 2.477 -5.272 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.195 3.653 -4.028 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.271 2.883 -2.786 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.668 1.897 -4.179 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.533 4.013 -5.599 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.380 4.924 -4.110 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.560 4.325 -3.371 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.672 2.983 -4.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.997 4.854 -5.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.739 4.563 -6.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.631 5.863 -5.248 1.00 0.00 H new ATOM 291 N SER A 20 -0.051 1.169 -4.719 1.00 0.00 N ATOM 292 CA SER A 20 -1.473 1.221 -5.040 1.00 0.00 C ATOM 293 C SER A 20 -2.285 0.398 -4.045 1.00 0.00 C ATOM 294 O SER A 20 -3.387 0.785 -3.654 1.00 0.00 O ATOM 295 CB SER A 20 -1.716 0.710 -6.461 1.00 0.00 C ATOM 296 OG SER A 20 -2.996 1.097 -6.931 1.00 0.00 O ATOM 0 H SER A 20 0.517 0.666 -5.401 1.00 0.00 H new ATOM 0 HA SER A 20 -1.797 2.260 -4.975 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.947 1.101 -7.128 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.632 -0.377 -6.479 1.00 0.00 H new ATOM 0 HG SER A 20 -3.126 0.759 -7.842 1.00 0.00 H new ATOM 302 N PHE A 21 -1.733 -0.740 -3.638 1.00 0.00 N ATOM 303 CA PHE A 21 -2.405 -1.620 -2.690 1.00 0.00 C ATOM 304 C PHE A 21 -2.461 -0.984 -1.303 1.00 0.00 C ATOM 305 O PHE A 21 -3.524 -0.903 -0.687 1.00 0.00 O ATOM 306 CB PHE A 21 -1.688 -2.969 -2.616 1.00 0.00 C ATOM 307 CG PHE A 21 -2.599 -4.115 -2.279 1.00 0.00 C ATOM 308 CD1 PHE A 21 -3.057 -4.295 -0.983 1.00 0.00 C ATOM 309 CD2 PHE A 21 -2.996 -5.012 -3.257 1.00 0.00 C ATOM 310 CE1 PHE A 21 -3.895 -5.348 -0.670 1.00 0.00 C ATOM 311 CE2 PHE A 21 -3.835 -6.067 -2.949 1.00 0.00 C ATOM 312 CZ PHE A 21 -4.284 -6.236 -1.653 1.00 0.00 C ATOM 0 H PHE A 21 -0.821 -1.074 -3.950 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.425 -1.778 -3.040 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.206 -3.168 -3.573 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.898 -2.911 -1.867 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.755 -3.604 -0.209 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.646 -4.886 -4.271 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.246 -5.476 0.343 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.139 -6.759 -3.721 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.938 -7.061 -1.410 1.00 0.00 H new ATOM 322 N PHE A 22 -1.308 -0.536 -0.818 1.00 0.00 N ATOM 323 CA PHE A 22 -1.223 0.091 0.495 1.00 0.00 C ATOM 324 C PHE A 22 -2.321 1.136 0.671 1.00 0.00 C ATOM 325 O PHE A 22 -2.953 1.218 1.725 1.00 0.00 O ATOM 326 CB PHE A 22 0.150 0.740 0.687 1.00 0.00 C ATOM 327 CG PHE A 22 0.376 1.265 2.076 1.00 0.00 C ATOM 328 CD1 PHE A 22 0.449 0.398 3.155 1.00 0.00 C ATOM 329 CD2 PHE A 22 0.516 2.624 2.303 1.00 0.00 C ATOM 330 CE1 PHE A 22 0.657 0.879 4.434 1.00 0.00 C ATOM 331 CE2 PHE A 22 0.724 3.111 3.580 1.00 0.00 C ATOM 332 CZ PHE A 22 0.795 2.236 4.647 1.00 0.00 C ATOM 0 H PHE A 22 -0.419 -0.596 -1.315 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.359 -0.684 1.249 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.924 0.009 0.453 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.259 1.559 -0.024 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.342 -0.665 2.995 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.462 3.312 1.472 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.712 0.193 5.267 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.831 4.173 3.743 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.958 2.613 5.646 1.00 0.00 H new ATOM 342 N LEU A 23 -2.542 1.934 -0.368 1.00 0.00 N ATOM 343 CA LEU A 23 -3.563 2.975 -0.330 1.00 0.00 C ATOM 344 C LEU A 23 -4.952 2.369 -0.155 1.00 0.00 C ATOM 345 O LEU A 23 -5.696 2.752 0.747 1.00 0.00 O ATOM 346 CB LEU A 23 -3.516 3.809 -1.611 1.00 0.00 C ATOM 347 CG LEU A 23 -2.166 4.441 -1.952 1.00 0.00 C ATOM 348 CD1 LEU A 23 -2.006 4.579 -3.458 1.00 0.00 C ATOM 349 CD2 LEU A 23 -2.023 5.794 -1.272 1.00 0.00 C ATOM 0 H LEU A 23 -2.028 1.880 -1.247 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.358 3.620 0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.819 3.175 -2.445 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.257 4.604 -1.530 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.377 3.786 -1.582 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.039 5.031 -3.681 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.062 3.594 -3.922 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.802 5.211 -3.852 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.056 6.229 -1.526 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.819 6.457 -1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.091 5.667 -0.192 1.00 0.00 H new ATOM 361 N GLN A 24 -5.292 1.421 -1.022 1.00 0.00 N ATOM 362 CA GLN A 24 -6.591 0.762 -0.962 1.00 0.00 C ATOM 363 C GLN A 24 -6.796 0.085 0.390 1.00 0.00 C ATOM 364 O GLN A 24 -7.908 0.057 0.919 1.00 0.00 O ATOM 365 CB GLN A 24 -6.717 -0.269 -2.085 1.00 0.00 C ATOM 366 CG GLN A 24 -6.625 0.335 -3.478 1.00 0.00 C ATOM 367 CD GLN A 24 -7.388 -0.468 -4.513 1.00 0.00 C ATOM 368 OE1 GLN A 24 -8.589 -0.274 -4.704 1.00 0.00 O ATOM 369 NE2 GLN A 24 -6.693 -1.375 -5.189 1.00 0.00 N ATOM 0 H GLN A 24 -4.686 1.092 -1.774 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.361 1.523 -1.089 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.933 -1.017 -1.970 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.670 -0.788 -1.985 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.013 1.353 -3.455 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.578 0.400 -3.773 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.699 -1.502 -4.998 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.153 -1.945 -5.899 1.00 0.00 H new ATOM 378 N CYS A 25 -5.718 -0.459 0.942 1.00 0.00 N ATOM 379 CA CYS A 25 -5.779 -1.137 2.233 1.00 0.00 C ATOM 380 C CYS A 25 -4.411 -1.148 2.907 1.00 0.00 C ATOM 381 O CYS A 25 -3.480 -1.797 2.431 1.00 0.00 O ATOM 382 CB CYS A 25 -6.286 -2.569 2.056 1.00 0.00 C ATOM 383 SG CYS A 25 -7.151 -3.229 3.500 1.00 0.00 S ATOM 0 H CYS A 25 -4.791 -0.444 0.517 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.473 -0.590 2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.957 -2.602 1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.440 -3.217 1.825 1.00 0.00 H new ATOM 0 HG CYS A 25 -6.434 -4.167 4.044 1.00 0.00 H new ATOM 389 N GLN A 26 -4.297 -0.423 4.015 1.00 0.00 N ATOM 390 CA GLN A 26 -3.042 -0.348 4.753 1.00 0.00 C ATOM 391 C GLN A 26 -2.576 -1.737 5.177 1.00 0.00 C ATOM 392 O GLN A 26 -1.387 -1.961 5.404 1.00 0.00 O ATOM 393 CB GLN A 26 -3.201 0.548 5.982 1.00 0.00 C ATOM 394 CG GLN A 26 -3.275 2.029 5.650 1.00 0.00 C ATOM 395 CD GLN A 26 -4.663 2.461 5.217 1.00 0.00 C ATOM 396 OE1 GLN A 26 -5.555 2.645 6.045 1.00 0.00 O ATOM 397 NE2 GLN A 26 -4.851 2.626 3.913 1.00 0.00 N ATOM 0 H GLN A 26 -5.058 0.121 4.421 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.288 0.083 4.095 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.105 0.259 6.518 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.362 0.377 6.657 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.974 2.609 6.523 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.564 2.256 4.856 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.083 2.462 3.262 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.764 2.917 3.562 1.00 0.00 H new ATOM 406 N TRP A 27 -3.520 -2.665 5.284 1.00 0.00 N ATOM 407 CA TRP A 27 -3.206 -4.032 5.682 1.00 0.00 C ATOM 408 C TRP A 27 -3.790 -5.035 4.693 1.00 0.00 C ATOM 409 O TRP A 27 -4.925 -4.887 4.242 1.00 0.00 O ATOM 410 CB TRP A 27 -3.742 -4.312 7.087 1.00 0.00 C ATOM 411 CG TRP A 27 -3.372 -3.257 8.085 1.00 0.00 C ATOM 412 CD1 TRP A 27 -3.822 -1.967 8.119 1.00 0.00 C ATOM 413 CD2 TRP A 27 -2.475 -3.401 9.191 1.00 0.00 C ATOM 414 NE1 TRP A 27 -3.258 -1.301 9.180 1.00 0.00 N ATOM 415 CE2 TRP A 27 -2.428 -2.158 9.854 1.00 0.00 C ATOM 416 CE3 TRP A 27 -1.708 -4.458 9.688 1.00 0.00 C ATOM 417 CZ2 TRP A 27 -1.644 -1.948 10.985 1.00 0.00 C ATOM 418 CZ3 TRP A 27 -0.930 -4.247 10.810 1.00 0.00 C ATOM 419 CH2 TRP A 27 -0.904 -3.000 11.449 1.00 0.00 C ATOM 0 H TRP A 27 -4.509 -2.496 5.101 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.122 -4.143 5.685 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -4.828 -4.396 7.044 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.361 -5.275 7.428 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.518 -1.535 7.416 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.429 -0.326 9.426 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -1.723 -5.423 9.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.621 -0.988 11.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.332 -5.057 11.201 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -0.287 -2.867 12.325 1.00 0.00 H new ATOM 430 N ALA A 28 -3.006 -6.055 4.359 1.00 0.00 N ATOM 431 CA ALA A 28 -3.447 -7.083 3.424 1.00 0.00 C ATOM 432 C ALA A 28 -3.532 -8.444 4.106 1.00 0.00 C ATOM 433 O ALA A 28 -2.818 -8.711 5.073 1.00 0.00 O ATOM 434 CB ALA A 28 -2.508 -7.147 2.229 1.00 0.00 C ATOM 0 H ALA A 28 -2.063 -6.191 4.722 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.445 -6.818 3.074 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.849 -7.919 1.539 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.500 -6.183 1.720 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.501 -7.385 2.570 1.00 0.00 H new ATOM 440 N ARG A 29 -4.409 -9.303 3.597 1.00 0.00 N ATOM 441 CA ARG A 29 -4.589 -10.636 4.158 1.00 0.00 C ATOM 442 C ARG A 29 -3.900 -11.687 3.293 1.00 0.00 C ATOM 443 O ARG A 29 -3.588 -11.439 2.128 1.00 0.00 O ATOM 444 CB ARG A 29 -6.078 -10.962 4.288 1.00 0.00 C ATOM 445 CG ARG A 29 -6.792 -10.134 5.344 1.00 0.00 C ATOM 446 CD ARG A 29 -7.959 -10.896 5.953 1.00 0.00 C ATOM 447 NE ARG A 29 -8.836 -10.024 6.730 1.00 0.00 N ATOM 448 CZ ARG A 29 -9.627 -9.105 6.187 1.00 0.00 C ATOM 449 NH1 ARG A 29 -9.652 -8.940 4.872 1.00 0.00 N ATOM 450 NH2 ARG A 29 -10.397 -8.350 6.960 1.00 0.00 N ATOM 0 H ARG A 29 -5.007 -9.099 2.796 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.134 -10.650 5.148 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.562 -10.802 3.324 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.190 -12.019 4.530 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.088 -9.857 6.128 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.154 -9.207 4.898 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.533 -11.374 5.160 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.578 -11.691 6.594 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.841 -10.126 7.745 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.063 -9.519 4.274 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.260 -8.234 4.458 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.382 -8.475 7.972 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.004 -7.645 6.542 1.00 0.00 H new ATOM 464 N ARG A 30 -3.667 -12.861 3.870 1.00 0.00 N ATOM 465 CA ARG A 30 -3.014 -13.950 3.152 1.00 0.00 C ATOM 466 C ARG A 30 -3.659 -14.164 1.786 1.00 0.00 C ATOM 467 O ARG A 30 -2.992 -14.554 0.829 1.00 0.00 O ATOM 468 CB ARG A 30 -3.083 -15.241 3.969 1.00 0.00 C ATOM 469 CG ARG A 30 -2.374 -16.415 3.313 1.00 0.00 C ATOM 470 CD ARG A 30 -2.557 -17.694 4.115 1.00 0.00 C ATOM 471 NE ARG A 30 -3.947 -18.140 4.126 1.00 0.00 N ATOM 472 CZ ARG A 30 -4.319 -19.382 4.415 1.00 0.00 C ATOM 473 NH1 ARG A 30 -3.408 -20.297 4.716 1.00 0.00 N ATOM 474 NH2 ARG A 30 -5.605 -19.711 4.405 1.00 0.00 N ATOM 0 H ARG A 30 -3.921 -13.083 4.833 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.969 -13.679 3.002 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.643 -15.064 4.950 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.129 -15.503 4.131 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.761 -16.558 2.304 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.311 -16.193 3.218 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.928 -18.479 3.694 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.221 -17.531 5.139 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.673 -17.460 3.899 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.419 -20.048 4.726 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.696 -21.250 4.938 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.309 -19.010 4.175 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.889 -20.665 4.627 1.00 0.00 H new ATOM 488 N GLU A 31 -4.961 -13.905 1.705 1.00 0.00 N ATOM 489 CA GLU A 31 -5.695 -14.071 0.456 1.00 0.00 C ATOM 490 C GLU A 31 -5.293 -13.005 -0.558 1.00 0.00 C ATOM 491 O GLU A 31 -5.318 -13.241 -1.766 1.00 0.00 O ATOM 492 CB GLU A 31 -7.202 -14.004 0.713 1.00 0.00 C ATOM 493 CG GLU A 31 -7.679 -14.956 1.797 1.00 0.00 C ATOM 494 CD GLU A 31 -9.120 -15.386 1.604 1.00 0.00 C ATOM 495 OE1 GLU A 31 -9.386 -16.156 0.657 1.00 0.00 O ATOM 496 OE2 GLU A 31 -9.981 -14.954 2.398 1.00 0.00 O ATOM 0 H GLU A 31 -5.528 -13.580 2.488 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.446 -15.049 0.045 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.469 -12.985 0.993 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.730 -14.228 -0.214 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.039 -15.838 1.808 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.575 -14.475 2.769 1.00 0.00 H new ATOM 503 N ASP A 32 -4.922 -11.831 -0.058 1.00 0.00 N ATOM 504 CA ASP A 32 -4.513 -10.728 -0.919 1.00 0.00 C ATOM 505 C ASP A 32 -3.030 -10.827 -1.262 1.00 0.00 C ATOM 506 O ASP A 32 -2.629 -10.582 -2.400 1.00 0.00 O ATOM 507 CB ASP A 32 -4.804 -9.388 -0.240 1.00 0.00 C ATOM 508 CG ASP A 32 -6.191 -8.866 -0.559 1.00 0.00 C ATOM 509 OD1 ASP A 32 -6.480 -8.641 -1.753 1.00 0.00 O ATOM 510 OD2 ASP A 32 -6.987 -8.682 0.385 1.00 0.00 O ATOM 0 H ASP A 32 -4.896 -11.619 0.939 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.086 -10.790 -1.844 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.701 -9.501 0.839 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.062 -8.655 -0.556 1.00 0.00 H new ATOM 515 N TYR A 33 -2.222 -11.187 -0.272 1.00 0.00 N ATOM 516 CA TYR A 33 -0.783 -11.315 -0.468 1.00 0.00 C ATOM 517 C TYR A 33 -0.473 -12.244 -1.638 1.00 0.00 C ATOM 518 O TYR A 33 0.294 -11.895 -2.534 1.00 0.00 O ATOM 519 CB TYR A 33 -0.118 -11.841 0.805 1.00 0.00 C ATOM 520 CG TYR A 33 -0.066 -10.826 1.925 1.00 0.00 C ATOM 521 CD1 TYR A 33 0.310 -9.511 1.680 1.00 0.00 C ATOM 522 CD2 TYR A 33 -0.391 -11.183 3.228 1.00 0.00 C ATOM 523 CE1 TYR A 33 0.360 -8.580 2.699 1.00 0.00 C ATOM 524 CE2 TYR A 33 -0.345 -10.258 4.254 1.00 0.00 C ATOM 525 CZ TYR A 33 0.031 -8.959 3.984 1.00 0.00 C ATOM 526 OH TYR A 33 0.079 -8.036 5.004 1.00 0.00 O ATOM 0 H TYR A 33 -2.539 -11.396 0.675 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.384 -10.327 -0.696 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.659 -12.722 1.150 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.897 -12.161 0.569 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.568 -9.212 0.675 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.684 -12.200 3.443 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.655 -7.562 2.491 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.602 -10.551 5.261 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.814 -7.934 5.395 1.00 0.00 H new ATOM 536 N GLN A 34 -1.077 -13.428 -1.621 1.00 0.00 N ATOM 537 CA GLN A 34 -0.866 -14.408 -2.680 1.00 0.00 C ATOM 538 C GLN A 34 -1.006 -13.762 -4.054 1.00 0.00 C ATOM 539 O GLN A 34 -0.398 -14.209 -5.027 1.00 0.00 O ATOM 540 CB GLN A 34 -1.861 -15.561 -2.542 1.00 0.00 C ATOM 541 CG GLN A 34 -3.309 -15.143 -2.738 1.00 0.00 C ATOM 542 CD GLN A 34 -4.211 -16.309 -3.093 1.00 0.00 C ATOM 543 OE1 GLN A 34 -4.504 -17.160 -2.253 1.00 0.00 O ATOM 544 NE2 GLN A 34 -4.656 -16.354 -4.343 1.00 0.00 N ATOM 0 H GLN A 34 -1.716 -13.732 -0.886 1.00 0.00 H new ATOM 0 HA GLN A 34 0.147 -14.798 -2.583 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.613 -16.333 -3.270 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.751 -16.008 -1.554 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.674 -14.671 -1.825 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -3.363 -14.393 -3.528 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -4.388 -15.627 -5.006 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -5.266 -17.115 -4.640 1.00 0.00 H new ATOM 553 N LYS A 35 -1.811 -12.708 -4.128 1.00 0.00 N ATOM 554 CA LYS A 35 -2.031 -11.999 -5.383 1.00 0.00 C ATOM 555 C LYS A 35 -0.879 -11.043 -5.677 1.00 0.00 C ATOM 556 O LYS A 35 -0.349 -11.017 -6.789 1.00 0.00 O ATOM 557 CB LYS A 35 -3.350 -11.224 -5.331 1.00 0.00 C ATOM 558 CG LYS A 35 -3.719 -10.562 -6.647 1.00 0.00 C ATOM 559 CD LYS A 35 -4.955 -9.690 -6.505 1.00 0.00 C ATOM 560 CE LYS A 35 -4.593 -8.271 -6.094 1.00 0.00 C ATOM 561 NZ LYS A 35 -5.759 -7.351 -6.188 1.00 0.00 N ATOM 0 H LYS A 35 -2.323 -12.325 -3.333 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.082 -12.737 -6.184 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.150 -11.904 -5.039 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.283 -10.460 -4.556 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.883 -9.956 -6.997 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.897 -11.327 -7.403 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.497 -9.669 -7.450 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.625 -10.125 -5.763 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.215 -8.275 -5.072 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.788 -7.903 -6.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.471 -6.394 -5.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.104 -7.327 -7.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.518 -7.687 -5.562 1.00 0.00 H new ATOM 575 N LEU A 36 -0.495 -10.260 -4.675 1.00 0.00 N ATOM 576 CA LEU A 36 0.595 -9.303 -4.826 1.00 0.00 C ATOM 577 C LEU A 36 1.864 -9.996 -5.313 1.00 0.00 C ATOM 578 O LEU A 36 2.619 -9.440 -6.110 1.00 0.00 O ATOM 579 CB LEU A 36 0.866 -8.595 -3.497 1.00 0.00 C ATOM 580 CG LEU A 36 -0.214 -7.620 -3.024 1.00 0.00 C ATOM 581 CD1 LEU A 36 -0.012 -7.271 -1.558 1.00 0.00 C ATOM 582 CD2 LEU A 36 -0.208 -6.362 -3.880 1.00 0.00 C ATOM 0 H LEU A 36 -0.923 -10.269 -3.749 1.00 0.00 H new ATOM 0 HA LEU A 36 0.297 -8.565 -5.570 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.006 -9.353 -2.726 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.806 -8.051 -3.583 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.185 -8.103 -3.131 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.789 -6.577 -1.239 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.067 -8.179 -0.957 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.965 -6.807 -1.426 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.982 -5.680 -3.529 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.765 -5.876 -3.806 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.402 -6.628 -4.919 1.00 0.00 H new ATOM 594 N GLU A 37 2.090 -11.214 -4.830 1.00 0.00 N ATOM 595 CA GLU A 37 3.266 -11.983 -5.219 1.00 0.00 C ATOM 596 C GLU A 37 3.172 -12.422 -6.677 1.00 0.00 C ATOM 597 O GLU A 37 4.130 -12.954 -7.238 1.00 0.00 O ATOM 598 CB GLU A 37 3.424 -13.207 -4.314 1.00 0.00 C ATOM 599 CG GLU A 37 4.529 -14.152 -4.757 1.00 0.00 C ATOM 600 CD GLU A 37 4.047 -15.186 -5.756 1.00 0.00 C ATOM 601 OE1 GLU A 37 2.993 -14.957 -6.385 1.00 0.00 O ATOM 602 OE2 GLU A 37 4.725 -16.223 -5.909 1.00 0.00 O ATOM 0 H GLU A 37 1.475 -11.689 -4.169 1.00 0.00 H new ATOM 0 HA GLU A 37 4.141 -11.342 -5.107 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.629 -12.873 -3.297 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.481 -13.752 -4.286 1.00 0.00 H new ATOM 0 HG2 GLU A 37 5.340 -13.574 -5.201 1.00 0.00 H new ATOM 0 HG3 GLU A 37 4.940 -14.659 -3.884 1.00 0.00 H new ATOM 609 N GLN A 38 2.011 -12.196 -7.283 1.00 0.00 N ATOM 610 CA GLN A 38 1.791 -12.570 -8.675 1.00 0.00 C ATOM 611 C GLN A 38 1.915 -11.357 -9.591 1.00 0.00 C ATOM 612 O GLN A 38 2.216 -11.491 -10.777 1.00 0.00 O ATOM 613 CB GLN A 38 0.412 -13.211 -8.841 1.00 0.00 C ATOM 614 CG GLN A 38 0.187 -13.822 -10.215 1.00 0.00 C ATOM 615 CD GLN A 38 -0.796 -14.976 -10.186 1.00 0.00 C ATOM 616 OE1 GLN A 38 -1.416 -15.253 -9.159 1.00 0.00 O ATOM 617 NE2 GLN A 38 -0.944 -15.656 -11.317 1.00 0.00 N ATOM 0 H GLN A 38 1.209 -11.756 -6.832 1.00 0.00 H new ATOM 0 HA GLN A 38 2.556 -13.294 -8.956 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.286 -13.985 -8.083 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.354 -12.458 -8.657 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.181 -13.053 -10.895 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.140 -14.171 -10.614 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.410 -15.392 -12.145 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.592 -16.443 -11.358 1.00 0.00 H new ATOM 626 N ILE A 39 1.680 -10.174 -9.032 1.00 0.00 N ATOM 627 CA ILE A 39 1.766 -8.938 -9.799 1.00 0.00 C ATOM 628 C ILE A 39 3.130 -8.278 -9.627 1.00 0.00 C ATOM 629 O ILE A 39 3.678 -7.704 -10.568 1.00 0.00 O ATOM 630 CB ILE A 39 0.669 -7.940 -9.383 1.00 0.00 C ATOM 631 CG1 ILE A 39 0.280 -8.157 -7.920 1.00 0.00 C ATOM 632 CG2 ILE A 39 -0.547 -8.082 -10.287 1.00 0.00 C ATOM 633 CD1 ILE A 39 -0.583 -7.052 -7.353 1.00 0.00 C ATOM 0 H ILE A 39 1.429 -10.046 -8.052 1.00 0.00 H new ATOM 0 HA ILE A 39 1.624 -9.206 -10.846 1.00 0.00 H new ATOM 0 HB ILE A 39 1.060 -6.928 -9.489 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -0.252 -9.104 -7.831 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.186 -8.243 -7.321 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.313 -7.370 -9.980 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.258 -7.882 -11.319 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.941 -9.095 -10.210 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.820 -7.273 -6.312 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.046 -6.105 -7.410 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -1.506 -6.980 -7.928 1.00 0.00 H new ATOM 645 N THR A 40 3.674 -8.364 -8.417 1.00 0.00 N ATOM 646 CA THR A 40 4.974 -7.776 -8.120 1.00 0.00 C ATOM 647 C THR A 40 6.096 -8.787 -8.329 1.00 0.00 C ATOM 648 O THR A 40 7.256 -8.416 -8.502 1.00 0.00 O ATOM 649 CB THR A 40 5.036 -7.250 -6.674 1.00 0.00 C ATOM 650 OG1 THR A 40 4.857 -8.330 -5.751 1.00 0.00 O ATOM 651 CG2 THR A 40 3.968 -6.192 -6.437 1.00 0.00 C ATOM 0 H THR A 40 3.234 -8.835 -7.627 1.00 0.00 H new ATOM 0 HA THR A 40 5.107 -6.942 -8.808 1.00 0.00 H new ATOM 0 HB THR A 40 6.015 -6.798 -6.517 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.900 -8.497 -5.625 1.00 0.00 H new ATOM 0 HG21 THR A 40 4.031 -5.835 -5.409 1.00 0.00 H new ATOM 0 HG22 THR A 40 4.124 -5.358 -7.121 1.00 0.00 H new ATOM 0 HG23 THR A 40 2.983 -6.624 -6.611 1.00 0.00 H new ATOM 659 N GLY A 41 5.741 -10.069 -8.312 1.00 0.00 N ATOM 660 CA GLY A 41 6.730 -11.114 -8.501 1.00 0.00 C ATOM 661 C GLY A 41 7.689 -11.224 -7.333 1.00 0.00 C ATOM 662 O GLY A 41 8.767 -11.806 -7.457 1.00 0.00 O ATOM 0 H GLY A 41 4.787 -10.402 -8.171 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.223 -12.069 -8.642 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.294 -10.915 -9.412 1.00 0.00 H new ATOM 666 N LEU A 42 7.298 -10.662 -6.194 1.00 0.00 N ATOM 667 CA LEU A 42 8.132 -10.698 -4.998 1.00 0.00 C ATOM 668 C LEU A 42 7.542 -11.637 -3.951 1.00 0.00 C ATOM 669 O LEU A 42 6.326 -11.737 -3.786 1.00 0.00 O ATOM 670 CB LEU A 42 8.280 -9.292 -4.413 1.00 0.00 C ATOM 671 CG LEU A 42 9.156 -8.323 -5.208 1.00 0.00 C ATOM 672 CD1 LEU A 42 8.804 -6.883 -4.868 1.00 0.00 C ATOM 673 CD2 LEU A 42 10.629 -8.592 -4.939 1.00 0.00 C ATOM 0 H LEU A 42 6.409 -10.176 -6.074 1.00 0.00 H new ATOM 0 HA LEU A 42 9.116 -11.072 -5.282 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.286 -8.855 -4.314 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.691 -9.380 -3.407 1.00 0.00 H new ATOM 0 HG LEU A 42 8.967 -8.480 -6.270 1.00 0.00 H new ATOM 0 HD11 LEU A 42 9.438 -6.208 -5.443 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.758 -6.696 -5.113 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.963 -6.711 -3.803 1.00 0.00 H new ATOM 0 HD21 LEU A 42 11.237 -7.893 -5.513 1.00 0.00 H new ATOM 0 HD22 LEU A 42 10.834 -8.463 -3.876 1.00 0.00 H new ATOM 0 HD23 LEU A 42 10.872 -9.613 -5.235 1.00 0.00 H new ATOM 685 N PRO A 43 8.422 -12.341 -3.223 1.00 0.00 N ATOM 686 CA PRO A 43 8.012 -13.282 -2.177 1.00 0.00 C ATOM 687 C PRO A 43 6.998 -12.673 -1.215 1.00 0.00 C ATOM 688 O PRO A 43 7.024 -11.471 -0.950 1.00 0.00 O ATOM 689 CB PRO A 43 9.321 -13.595 -1.448 1.00 0.00 C ATOM 690 CG PRO A 43 10.386 -13.349 -2.460 1.00 0.00 C ATOM 691 CD PRO A 43 9.886 -12.271 -3.366 1.00 0.00 C ATOM 0 HA PRO A 43 7.518 -14.161 -2.590 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.450 -12.956 -0.574 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.341 -14.626 -1.095 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.315 -13.047 -1.977 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.601 -14.257 -3.023 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.270 -11.293 -3.074 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.196 -12.440 -4.397 1.00 0.00 H new ATOM 699 N ARG A 44 6.107 -13.510 -0.693 1.00 0.00 N ATOM 700 CA ARG A 44 5.085 -13.053 0.240 1.00 0.00 C ATOM 701 C ARG A 44 5.718 -12.374 1.451 1.00 0.00 C ATOM 702 O ARG A 44 5.278 -11.316 1.902 1.00 0.00 O ATOM 703 CB ARG A 44 4.218 -14.228 0.696 1.00 0.00 C ATOM 704 CG ARG A 44 4.097 -15.334 -0.340 1.00 0.00 C ATOM 705 CD ARG A 44 2.860 -16.185 -0.104 1.00 0.00 C ATOM 706 NE ARG A 44 2.507 -16.975 -1.281 1.00 0.00 N ATOM 707 CZ ARG A 44 3.061 -18.147 -1.572 1.00 0.00 C ATOM 708 NH1 ARG A 44 3.988 -18.662 -0.777 1.00 0.00 N ATOM 709 NH2 ARG A 44 2.686 -18.806 -2.662 1.00 0.00 N ATOM 0 H ARG A 44 6.073 -14.508 -0.901 1.00 0.00 H new ATOM 0 HA ARG A 44 4.458 -12.326 -0.276 1.00 0.00 H new ATOM 0 HB2 ARG A 44 4.638 -14.644 1.612 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.222 -13.860 0.940 1.00 0.00 H new ATOM 0 HG2 ARG A 44 4.054 -14.897 -1.337 1.00 0.00 H new ATOM 0 HG3 ARG A 44 4.986 -15.964 -0.306 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.034 -16.851 0.741 1.00 0.00 H new ATOM 0 HD3 ARG A 44 2.023 -15.541 0.165 1.00 0.00 H new ATOM 0 HE ARG A 44 1.797 -16.607 -1.914 1.00 0.00 H new ATOM 0 HH11 ARG A 44 4.278 -18.158 0.061 1.00 0.00 H new ATOM 0 HH12 ARG A 44 4.411 -19.562 -1.003 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.973 -18.412 -3.276 1.00 0.00 H new ATOM 0 HH22 ARG A 44 3.111 -19.706 -2.886 1.00 0.00 H new ATOM 723 N PRO A 45 6.776 -12.996 1.992 1.00 0.00 N ATOM 724 CA PRO A 45 7.493 -12.470 3.158 1.00 0.00 C ATOM 725 C PRO A 45 8.157 -11.128 2.873 1.00 0.00 C ATOM 726 O PRO A 45 8.469 -10.372 3.793 1.00 0.00 O ATOM 727 CB PRO A 45 8.550 -13.541 3.437 1.00 0.00 C ATOM 728 CG PRO A 45 8.056 -14.755 2.728 1.00 0.00 C ATOM 729 CD PRO A 45 7.355 -14.260 1.507 1.00 0.00 C ATOM 0 HA PRO A 45 6.824 -12.283 3.998 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.529 -13.237 3.066 1.00 0.00 H new ATOM 0 HB3 PRO A 45 8.656 -13.723 4.506 1.00 0.00 H new ATOM 0 HG2 PRO A 45 8.882 -15.416 2.463 1.00 0.00 H new ATOM 0 HG3 PRO A 45 7.379 -15.329 3.361 1.00 0.00 H new ATOM 0 HD2 PRO A 45 8.042 -14.104 0.675 1.00 0.00 H new ATOM 0 HD3 PRO A 45 6.590 -14.956 1.163 1.00 0.00 H new ATOM 737 N GLU A 46 8.369 -10.837 1.593 1.00 0.00 N ATOM 738 CA GLU A 46 8.997 -9.585 1.188 1.00 0.00 C ATOM 739 C GLU A 46 7.962 -8.471 1.069 1.00 0.00 C ATOM 740 O GLU A 46 8.272 -7.296 1.271 1.00 0.00 O ATOM 741 CB GLU A 46 9.728 -9.762 -0.144 1.00 0.00 C ATOM 742 CG GLU A 46 10.938 -8.857 -0.300 1.00 0.00 C ATOM 743 CD GLU A 46 11.874 -8.925 0.891 1.00 0.00 C ATOM 744 OE1 GLU A 46 12.426 -10.014 1.151 1.00 0.00 O ATOM 745 OE2 GLU A 46 12.055 -7.887 1.562 1.00 0.00 O ATOM 0 H GLU A 46 8.115 -11.451 0.819 1.00 0.00 H new ATOM 0 HA GLU A 46 9.719 -9.306 1.955 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.047 -10.800 -0.238 1.00 0.00 H new ATOM 0 HB3 GLU A 46 9.032 -9.567 -0.960 1.00 0.00 H new ATOM 0 HG2 GLU A 46 11.483 -9.137 -1.202 1.00 0.00 H new ATOM 0 HG3 GLU A 46 10.603 -7.829 -0.436 1.00 0.00 H new ATOM 752 N ILE A 47 6.731 -8.848 0.739 1.00 0.00 N ATOM 753 CA ILE A 47 5.650 -7.881 0.593 1.00 0.00 C ATOM 754 C ILE A 47 4.986 -7.592 1.936 1.00 0.00 C ATOM 755 O ILE A 47 4.713 -6.439 2.269 1.00 0.00 O ATOM 756 CB ILE A 47 4.581 -8.377 -0.398 1.00 0.00 C ATOM 757 CG1 ILE A 47 5.239 -8.849 -1.697 1.00 0.00 C ATOM 758 CG2 ILE A 47 3.568 -7.278 -0.680 1.00 0.00 C ATOM 759 CD1 ILE A 47 4.262 -9.441 -2.689 1.00 0.00 C ATOM 0 H ILE A 47 6.458 -9.816 0.568 1.00 0.00 H new ATOM 0 HA ILE A 47 6.096 -6.965 0.206 1.00 0.00 H new ATOM 0 HB ILE A 47 4.056 -9.221 0.049 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.751 -8.007 -2.162 1.00 0.00 H new ATOM 0 HG13 ILE A 47 5.999 -9.593 -1.460 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.819 -7.645 -1.382 1.00 0.00 H new ATOM 0 HG22 ILE A 47 3.081 -6.985 0.250 1.00 0.00 H new ATOM 0 HG23 ILE A 47 4.077 -6.416 -1.110 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.798 -9.754 -3.585 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.768 -10.304 -2.242 1.00 0.00 H new ATOM 0 HD13 ILE A 47 3.516 -8.693 -2.955 1.00 0.00 H new ATOM 771 N ILE A 48 4.731 -8.647 2.703 1.00 0.00 N ATOM 772 CA ILE A 48 4.103 -8.506 4.010 1.00 0.00 C ATOM 773 C ILE A 48 4.868 -7.518 4.884 1.00 0.00 C ATOM 774 O ILE A 48 4.289 -6.576 5.426 1.00 0.00 O ATOM 775 CB ILE A 48 4.014 -9.859 4.741 1.00 0.00 C ATOM 776 CG1 ILE A 48 3.106 -10.820 3.971 1.00 0.00 C ATOM 777 CG2 ILE A 48 3.503 -9.661 6.160 1.00 0.00 C ATOM 778 CD1 ILE A 48 3.400 -12.278 4.245 1.00 0.00 C ATOM 0 H ILE A 48 4.950 -9.608 2.441 1.00 0.00 H new ATOM 0 HA ILE A 48 3.095 -8.129 3.837 1.00 0.00 H new ATOM 0 HB ILE A 48 5.012 -10.294 4.792 1.00 0.00 H new ATOM 0 HG12 ILE A 48 2.068 -10.612 4.230 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.212 -10.631 2.903 1.00 0.00 H new ATOM 0 HG21 ILE A 48 3.445 -10.626 6.664 1.00 0.00 H new ATOM 0 HG22 ILE A 48 4.185 -9.007 6.704 1.00 0.00 H new ATOM 0 HG23 ILE A 48 2.512 -9.208 6.130 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.719 -12.902 3.666 1.00 0.00 H new ATOM 0 HD12 ILE A 48 4.428 -12.502 3.960 1.00 0.00 H new ATOM 0 HD13 ILE A 48 3.265 -12.483 5.307 1.00 0.00 H new ATOM 790 N GLN A 49 6.172 -7.739 5.016 1.00 0.00 N ATOM 791 CA GLN A 49 7.016 -6.867 5.824 1.00 0.00 C ATOM 792 C GLN A 49 6.973 -5.434 5.304 1.00 0.00 C ATOM 793 O GLN A 49 6.914 -4.483 6.083 1.00 0.00 O ATOM 794 CB GLN A 49 8.458 -7.378 5.826 1.00 0.00 C ATOM 795 CG GLN A 49 9.251 -6.957 7.053 1.00 0.00 C ATOM 796 CD GLN A 49 10.488 -7.805 7.268 1.00 0.00 C ATOM 797 OE1 GLN A 49 11.264 -8.038 6.341 1.00 0.00 O ATOM 798 NE2 GLN A 49 10.679 -8.273 8.496 1.00 0.00 N ATOM 0 H GLN A 49 6.667 -8.514 4.574 1.00 0.00 H new ATOM 0 HA GLN A 49 6.633 -6.876 6.844 1.00 0.00 H new ATOM 0 HB2 GLN A 49 8.449 -8.466 5.765 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.965 -7.013 4.933 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.545 -5.912 6.950 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.612 -7.023 7.934 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.010 -8.055 9.235 1.00 0.00 H new ATOM 0 HE22 GLN A 49 11.495 -8.850 8.701 1.00 0.00 H new ATOM 807 N TRP A 50 7.004 -5.287 3.984 1.00 0.00 N ATOM 808 CA TRP A 50 6.969 -3.969 3.361 1.00 0.00 C ATOM 809 C TRP A 50 5.811 -3.140 3.906 1.00 0.00 C ATOM 810 O TRP A 50 6.005 -2.018 4.374 1.00 0.00 O ATOM 811 CB TRP A 50 6.845 -4.104 1.842 1.00 0.00 C ATOM 812 CG TRP A 50 6.795 -2.786 1.131 1.00 0.00 C ATOM 813 CD1 TRP A 50 7.857 -2.063 0.668 1.00 0.00 C ATOM 814 CD2 TRP A 50 5.622 -2.033 0.804 1.00 0.00 C ATOM 815 NE1 TRP A 50 7.415 -0.906 0.073 1.00 0.00 N ATOM 816 CE2 TRP A 50 6.048 -0.864 0.142 1.00 0.00 C ATOM 817 CE3 TRP A 50 4.253 -2.233 1.003 1.00 0.00 C ATOM 818 CZ2 TRP A 50 5.153 0.098 -0.318 1.00 0.00 C ATOM 819 CZ3 TRP A 50 3.367 -1.277 0.546 1.00 0.00 C ATOM 820 CH2 TRP A 50 3.819 -0.124 -0.109 1.00 0.00 C ATOM 0 H TRP A 50 7.053 -6.064 3.325 1.00 0.00 H new ATOM 0 HA TRP A 50 7.901 -3.457 3.599 1.00 0.00 H new ATOM 0 HB2 TRP A 50 7.690 -4.680 1.465 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.944 -4.670 1.607 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.892 -2.357 0.757 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.009 -0.194 -0.351 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.894 -3.119 1.505 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 5.499 0.988 -0.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 2.307 -1.421 0.696 1.00 0.00 H new ATOM 0 HH2 TRP A 50 3.100 0.604 -0.456 1.00 0.00 H new ATOM 831 N PHE A 51 4.607 -3.699 3.842 1.00 0.00 N ATOM 832 CA PHE A 51 3.418 -3.009 4.328 1.00 0.00 C ATOM 833 C PHE A 51 3.656 -2.431 5.720 1.00 0.00 C ATOM 834 O PHE A 51 3.227 -1.318 6.023 1.00 0.00 O ATOM 835 CB PHE A 51 2.224 -3.967 4.359 1.00 0.00 C ATOM 836 CG PHE A 51 1.453 -4.004 3.070 1.00 0.00 C ATOM 837 CD1 PHE A 51 1.899 -4.768 2.003 1.00 0.00 C ATOM 838 CD2 PHE A 51 0.283 -3.276 2.926 1.00 0.00 C ATOM 839 CE1 PHE A 51 1.191 -4.805 0.816 1.00 0.00 C ATOM 840 CE2 PHE A 51 -0.428 -3.310 1.741 1.00 0.00 C ATOM 841 CZ PHE A 51 0.027 -4.075 0.685 1.00 0.00 C ATOM 0 H PHE A 51 4.429 -4.627 3.459 1.00 0.00 H new ATOM 0 HA PHE A 51 3.200 -2.188 3.645 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.580 -4.971 4.590 1.00 0.00 H new ATOM 0 HB3 PHE A 51 1.553 -3.673 5.166 1.00 0.00 H new ATOM 0 HD1 PHE A 51 2.810 -5.341 2.100 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -0.077 -2.676 3.748 1.00 0.00 H new ATOM 0 HE1 PHE A 51 1.548 -5.405 -0.008 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -1.339 -2.739 1.641 1.00 0.00 H new ATOM 0 HZ PHE A 51 -0.527 -4.102 -0.242 1.00 0.00 H new ATOM 851 N GLY A 52 4.342 -3.196 6.563 1.00 0.00 N ATOM 852 CA GLY A 52 4.625 -2.744 7.913 1.00 0.00 C ATOM 853 C GLY A 52 5.459 -1.479 7.938 1.00 0.00 C ATOM 854 O GLY A 52 5.041 -0.463 8.494 1.00 0.00 O ATOM 0 H GLY A 52 4.707 -4.121 6.335 1.00 0.00 H new ATOM 0 HA2 GLY A 52 3.686 -2.567 8.438 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.149 -3.532 8.454 1.00 0.00 H new ATOM 858 N ASP A 53 6.642 -1.540 7.336 1.00 0.00 N ATOM 859 CA ASP A 53 7.537 -0.390 7.292 1.00 0.00 C ATOM 860 C ASP A 53 6.876 0.787 6.581 1.00 0.00 C ATOM 861 O ASP A 53 7.127 1.946 6.910 1.00 0.00 O ATOM 862 CB ASP A 53 8.843 -0.760 6.586 1.00 0.00 C ATOM 863 CG ASP A 53 9.848 -1.398 7.526 1.00 0.00 C ATOM 864 OD1 ASP A 53 9.928 -0.962 8.693 1.00 0.00 O ATOM 865 OD2 ASP A 53 10.555 -2.332 7.093 1.00 0.00 O ATOM 0 H ASP A 53 7.003 -2.374 6.872 1.00 0.00 H new ATOM 0 HA ASP A 53 7.758 -0.094 8.317 1.00 0.00 H new ATOM 0 HB2 ASP A 53 8.628 -1.447 5.767 1.00 0.00 H new ATOM 0 HB3 ASP A 53 9.280 0.135 6.144 1.00 0.00 H new ATOM 870 N THR A 54 6.030 0.480 5.602 1.00 0.00 N ATOM 871 CA THR A 54 5.335 1.512 4.842 1.00 0.00 C ATOM 872 C THR A 54 4.499 2.399 5.757 1.00 0.00 C ATOM 873 O THR A 54 4.447 3.616 5.579 1.00 0.00 O ATOM 874 CB THR A 54 4.420 0.896 3.767 1.00 0.00 C ATOM 875 OG1 THR A 54 5.128 -0.116 3.042 1.00 0.00 O ATOM 876 CG2 THR A 54 3.924 1.964 2.803 1.00 0.00 C ATOM 0 H THR A 54 5.810 -0.474 5.317 1.00 0.00 H new ATOM 0 HA THR A 54 6.100 2.116 4.355 1.00 0.00 H new ATOM 0 HB THR A 54 3.559 0.450 4.266 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.627 -0.349 2.232 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.280 1.506 2.053 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.361 2.718 3.353 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.776 2.434 2.312 1.00 0.00 H new ATOM 884 N ARG A 55 3.846 1.782 6.737 1.00 0.00 N ATOM 885 CA ARG A 55 3.012 2.517 7.680 1.00 0.00 C ATOM 886 C ARG A 55 3.843 3.520 8.474 1.00 0.00 C ATOM 887 O ARG A 55 3.464 4.683 8.613 1.00 0.00 O ATOM 888 CB ARG A 55 2.311 1.549 8.636 1.00 0.00 C ATOM 889 CG ARG A 55 1.341 0.605 7.944 1.00 0.00 C ATOM 890 CD ARG A 55 0.561 -0.227 8.949 1.00 0.00 C ATOM 891 NE ARG A 55 -0.211 0.605 9.867 1.00 0.00 N ATOM 892 CZ ARG A 55 0.288 1.130 10.981 1.00 0.00 C ATOM 893 NH1 ARG A 55 1.553 0.909 11.312 1.00 0.00 N ATOM 894 NH2 ARG A 55 -0.478 1.877 11.765 1.00 0.00 N ATOM 0 H ARG A 55 3.879 0.775 6.898 1.00 0.00 H new ATOM 0 HA ARG A 55 2.260 3.064 7.111 1.00 0.00 H new ATOM 0 HB2 ARG A 55 3.064 0.962 9.161 1.00 0.00 H new ATOM 0 HB3 ARG A 55 1.771 2.123 9.389 1.00 0.00 H new ATOM 0 HG2 ARG A 55 0.648 1.180 7.330 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.890 -0.055 7.272 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -0.111 -0.900 8.418 1.00 0.00 H new ATOM 0 HD3 ARG A 55 1.252 -0.850 9.518 1.00 0.00 H new ATOM 0 HE ARG A 55 -1.188 0.794 9.641 1.00 0.00 H new ATOM 0 HH11 ARG A 55 2.145 0.335 10.711 1.00 0.00 H new ATOM 0 HH12 ARG A 55 1.934 1.313 12.168 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -1.451 2.049 11.513 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -0.094 2.279 12.620 1.00 0.00 H new ATOM 908 N TYR A 56 4.976 3.062 8.993 1.00 0.00 N ATOM 909 CA TYR A 56 5.859 3.919 9.776 1.00 0.00 C ATOM 910 C TYR A 56 6.067 5.263 9.085 1.00 0.00 C ATOM 911 O TYR A 56 5.682 6.308 9.608 1.00 0.00 O ATOM 912 CB TYR A 56 7.208 3.231 9.995 1.00 0.00 C ATOM 913 CG TYR A 56 8.359 4.197 10.167 1.00 0.00 C ATOM 914 CD1 TYR A 56 8.322 5.186 11.142 1.00 0.00 C ATOM 915 CD2 TYR A 56 9.484 4.119 9.355 1.00 0.00 C ATOM 916 CE1 TYR A 56 9.371 6.071 11.301 1.00 0.00 C ATOM 917 CE2 TYR A 56 10.538 4.998 9.509 1.00 0.00 C ATOM 918 CZ TYR A 56 10.477 5.973 10.483 1.00 0.00 C ATOM 919 OH TYR A 56 11.524 6.851 10.640 1.00 0.00 O ATOM 0 H TYR A 56 5.305 2.102 8.886 1.00 0.00 H new ATOM 0 HA TYR A 56 5.388 4.097 10.743 1.00 0.00 H new ATOM 0 HB2 TYR A 56 7.143 2.595 10.878 1.00 0.00 H new ATOM 0 HB3 TYR A 56 7.416 2.579 9.147 1.00 0.00 H new ATOM 0 HD1 TYR A 56 7.459 5.264 11.786 1.00 0.00 H new ATOM 0 HD2 TYR A 56 9.535 3.358 8.590 1.00 0.00 H new ATOM 0 HE1 TYR A 56 9.325 6.836 12.062 1.00 0.00 H new ATOM 0 HE2 TYR A 56 11.406 4.922 8.870 1.00 0.00 H new ATOM 0 HH TYR A 56 12.224 6.645 9.986 1.00 0.00 H new ATOM 929 N ALA A 57 6.679 5.227 7.906 1.00 0.00 N ATOM 930 CA ALA A 57 6.936 6.440 7.141 1.00 0.00 C ATOM 931 C ALA A 57 5.679 7.297 7.032 1.00 0.00 C ATOM 932 O ALA A 57 5.702 8.492 7.329 1.00 0.00 O ATOM 933 CB ALA A 57 7.461 6.091 5.757 1.00 0.00 C ATOM 0 H ALA A 57 7.006 4.370 7.460 1.00 0.00 H new ATOM 0 HA ALA A 57 7.694 7.019 7.669 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.648 7.007 5.197 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.389 5.527 5.851 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.722 5.488 5.229 1.00 0.00 H new ATOM 939 N LEU A 58 4.584 6.680 6.602 1.00 0.00 N ATOM 940 CA LEU A 58 3.317 7.386 6.452 1.00 0.00 C ATOM 941 C LEU A 58 2.953 8.130 7.733 1.00 0.00 C ATOM 942 O LEU A 58 2.909 9.360 7.759 1.00 0.00 O ATOM 943 CB LEU A 58 2.203 6.404 6.086 1.00 0.00 C ATOM 944 CG LEU A 58 0.776 6.948 6.164 1.00 0.00 C ATOM 945 CD1 LEU A 58 0.435 7.736 4.909 1.00 0.00 C ATOM 946 CD2 LEU A 58 -0.217 5.813 6.369 1.00 0.00 C ATOM 0 H LEU A 58 4.548 5.692 6.351 1.00 0.00 H new ATOM 0 HA LEU A 58 3.429 8.115 5.649 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.379 6.047 5.071 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.277 5.539 6.745 1.00 0.00 H new ATOM 0 HG LEU A 58 0.711 7.621 7.019 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.584 8.115 4.983 1.00 0.00 H new ATOM 0 HD12 LEU A 58 1.126 8.572 4.805 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.518 7.086 4.038 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.227 6.219 6.422 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.150 5.115 5.534 1.00 0.00 H new ATOM 0 HD23 LEU A 58 0.014 5.291 7.298 1.00 0.00 H new ATOM 958 N LYS A 59 2.696 7.376 8.796 1.00 0.00 N ATOM 959 CA LYS A 59 2.340 7.962 10.083 1.00 0.00 C ATOM 960 C LYS A 59 3.179 9.204 10.366 1.00 0.00 C ATOM 961 O LYS A 59 2.673 10.206 10.871 1.00 0.00 O ATOM 962 CB LYS A 59 2.530 6.938 11.204 1.00 0.00 C ATOM 963 CG LYS A 59 2.338 7.516 12.595 1.00 0.00 C ATOM 964 CD LYS A 59 3.641 8.059 13.158 1.00 0.00 C ATOM 965 CE LYS A 59 4.405 6.991 13.925 1.00 0.00 C ATOM 966 NZ LYS A 59 5.229 7.576 15.019 1.00 0.00 N ATOM 0 H LYS A 59 2.728 6.356 8.792 1.00 0.00 H new ATOM 0 HA LYS A 59 1.291 8.255 10.042 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.825 6.119 11.060 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.531 6.514 11.131 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.596 8.313 12.559 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.947 6.746 13.259 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.260 8.437 12.345 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.431 8.901 13.817 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.701 6.272 14.345 1.00 0.00 H new ATOM 0 HE3 LYS A 59 5.050 6.442 13.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.259 6.916 15.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 6.195 7.745 14.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.809 8.476 15.326 1.00 0.00 H new ATOM 980 N HIS A 60 4.465 9.131 10.037 1.00 0.00 N ATOM 981 CA HIS A 60 5.375 10.250 10.254 1.00 0.00 C ATOM 982 C HIS A 60 5.187 11.319 9.182 1.00 0.00 C ATOM 983 O HIS A 60 5.364 12.509 9.440 1.00 0.00 O ATOM 984 CB HIS A 60 6.824 9.763 10.258 1.00 0.00 C ATOM 985 CG HIS A 60 7.235 9.115 11.544 1.00 0.00 C ATOM 986 ND1 HIS A 60 7.994 9.756 12.501 1.00 0.00 N ATOM 987 CD2 HIS A 60 6.988 7.876 12.029 1.00 0.00 C ATOM 988 CE1 HIS A 60 8.197 8.938 13.518 1.00 0.00 C ATOM 989 NE2 HIS A 60 7.596 7.791 13.258 1.00 0.00 N ATOM 0 H HIS A 60 4.900 8.309 9.619 1.00 0.00 H new ATOM 0 HA HIS A 60 5.146 10.690 11.224 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.962 9.053 9.443 1.00 0.00 H new ATOM 0 HB3 HIS A 60 7.483 10.608 10.060 1.00 0.00 H new ATOM 0 HD1 HIS A 60 8.344 10.712 12.434 1.00 0.00 H new ATOM 0 HD2 HIS A 60 6.419 7.099 11.541 1.00 0.00 H new ATOM 0 HE1 HIS A 60 8.759 9.168 14.411 1.00 0.00 H new ATOM 998 N GLY A 61 4.829 10.885 7.977 1.00 0.00 N ATOM 999 CA GLY A 61 4.625 11.817 6.884 1.00 0.00 C ATOM 1000 C GLY A 61 5.745 11.769 5.864 1.00 0.00 C ATOM 1001 O GLY A 61 6.190 12.806 5.373 1.00 0.00 O ATOM 0 H GLY A 61 4.677 9.905 7.739 1.00 0.00 H new ATOM 0 HA2 GLY A 61 3.679 11.593 6.391 1.00 0.00 H new ATOM 0 HA3 GLY A 61 4.544 12.828 7.283 1.00 0.00 H new ATOM 1005 N GLN A 62 6.202 10.563 5.546 1.00 0.00 N ATOM 1006 CA GLN A 62 7.279 10.385 4.579 1.00 0.00 C ATOM 1007 C GLN A 62 6.722 10.070 3.195 1.00 0.00 C ATOM 1008 O GLN A 62 7.146 10.654 2.196 1.00 0.00 O ATOM 1009 CB GLN A 62 8.218 9.264 5.031 1.00 0.00 C ATOM 1010 CG GLN A 62 9.243 9.708 6.062 1.00 0.00 C ATOM 1011 CD GLN A 62 9.922 11.011 5.687 1.00 0.00 C ATOM 1012 OE1 GLN A 62 10.529 11.124 4.622 1.00 0.00 O ATOM 1013 NE2 GLN A 62 9.823 12.004 6.563 1.00 0.00 N ATOM 0 H GLN A 62 5.844 9.695 5.943 1.00 0.00 H new ATOM 0 HA GLN A 62 7.839 11.318 4.521 1.00 0.00 H new ATOM 0 HB2 GLN A 62 7.625 8.450 5.448 1.00 0.00 H new ATOM 0 HB3 GLN A 62 8.739 8.865 4.161 1.00 0.00 H new ATOM 0 HG2 GLN A 62 8.753 9.823 7.029 1.00 0.00 H new ATOM 0 HG3 GLN A 62 9.997 8.930 6.177 1.00 0.00 H new ATOM 0 HE21 GLN A 62 9.310 11.867 7.434 1.00 0.00 H new ATOM 0 HE22 GLN A 62 10.260 12.904 6.365 1.00 0.00 H new ATOM 1022 N LEU A 63 5.771 9.145 3.142 1.00 0.00 N ATOM 1023 CA LEU A 63 5.155 8.752 1.879 1.00 0.00 C ATOM 1024 C LEU A 63 4.774 9.977 1.054 1.00 0.00 C ATOM 1025 O LEU A 63 3.923 10.770 1.457 1.00 0.00 O ATOM 1026 CB LEU A 63 3.916 7.893 2.139 1.00 0.00 C ATOM 1027 CG LEU A 63 4.151 6.384 2.226 1.00 0.00 C ATOM 1028 CD1 LEU A 63 5.264 6.074 3.215 1.00 0.00 C ATOM 1029 CD2 LEU A 63 2.869 5.666 2.620 1.00 0.00 C ATOM 0 H LEU A 63 5.409 8.653 3.959 1.00 0.00 H new ATOM 0 HA LEU A 63 5.883 8.169 1.314 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.459 8.224 3.072 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.194 8.083 1.345 1.00 0.00 H new ATOM 0 HG LEU A 63 4.456 6.026 1.243 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.417 4.996 3.264 1.00 0.00 H new ATOM 0 HD12 LEU A 63 6.185 6.557 2.889 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.988 6.446 4.202 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.055 4.594 2.677 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.533 6.028 3.592 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.099 5.861 1.874 1.00 0.00 H new ATOM 1041 N LYS A 64 5.409 10.125 -0.104 1.00 0.00 N ATOM 1042 CA LYS A 64 5.136 11.251 -0.988 1.00 0.00 C ATOM 1043 C LYS A 64 3.981 10.933 -1.933 1.00 0.00 C ATOM 1044 O LYS A 64 3.455 11.820 -2.606 1.00 0.00 O ATOM 1045 CB LYS A 64 6.386 11.607 -1.796 1.00 0.00 C ATOM 1046 CG LYS A 64 6.828 10.510 -2.749 1.00 0.00 C ATOM 1047 CD LYS A 64 6.162 10.651 -4.108 1.00 0.00 C ATOM 1048 CE LYS A 64 6.880 9.829 -5.167 1.00 0.00 C ATOM 1049 NZ LYS A 64 6.568 10.305 -6.544 1.00 0.00 N ATOM 0 H LYS A 64 6.117 9.478 -0.452 1.00 0.00 H new ATOM 0 HA LYS A 64 4.854 12.104 -0.371 1.00 0.00 H new ATOM 0 HB2 LYS A 64 6.193 12.516 -2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.202 11.829 -1.108 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.911 10.545 -2.868 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.585 9.537 -2.323 1.00 0.00 H new ATOM 0 HD2 LYS A 64 5.122 10.331 -4.040 1.00 0.00 H new ATOM 0 HD3 LYS A 64 6.154 11.700 -4.404 1.00 0.00 H new ATOM 0 HE2 LYS A 64 7.956 9.881 -5.000 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.593 8.782 -5.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 7.076 9.720 -7.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 5.544 10.232 -6.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 6.865 11.297 -6.644 1.00 0.00 H new ATOM 1063 N TRP A 65 3.592 9.664 -1.977 1.00 0.00 N ATOM 1064 CA TRP A 65 2.498 9.231 -2.839 1.00 0.00 C ATOM 1065 C TRP A 65 1.192 9.140 -2.058 1.00 0.00 C ATOM 1066 O TRP A 65 0.113 9.371 -2.604 1.00 0.00 O ATOM 1067 CB TRP A 65 2.824 7.876 -3.469 1.00 0.00 C ATOM 1068 CG TRP A 65 3.538 6.944 -2.537 1.00 0.00 C ATOM 1069 CD1 TRP A 65 4.873 6.940 -2.245 1.00 0.00 C ATOM 1070 CD2 TRP A 65 2.956 5.879 -1.778 1.00 0.00 C ATOM 1071 NE1 TRP A 65 5.155 5.937 -1.350 1.00 0.00 N ATOM 1072 CE2 TRP A 65 3.996 5.272 -1.047 1.00 0.00 C ATOM 1073 CE3 TRP A 65 1.658 5.380 -1.642 1.00 0.00 C ATOM 1074 CZ2 TRP A 65 3.776 4.193 -0.195 1.00 0.00 C ATOM 1075 CZ3 TRP A 65 1.441 4.309 -0.797 1.00 0.00 C ATOM 1076 CH2 TRP A 65 2.495 3.725 -0.082 1.00 0.00 C ATOM 0 H TRP A 65 4.017 8.918 -1.427 1.00 0.00 H new ATOM 0 HA TRP A 65 2.376 9.972 -3.629 1.00 0.00 H new ATOM 0 HB2 TRP A 65 1.899 7.406 -3.803 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.439 8.034 -4.355 1.00 0.00 H new ATOM 0 HD1 TRP A 65 5.599 7.625 -2.657 1.00 0.00 H new ATOM 0 HE1 TRP A 65 6.078 5.722 -0.972 1.00 0.00 H new ATOM 0 HE3 TRP A 65 0.839 5.824 -2.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.587 3.742 0.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 0.442 3.915 -0.686 1.00 0.00 H new ATOM 0 HH2 TRP A 65 2.292 2.889 0.571 1.00 0.00 H new ATOM 1087 N PHE A 66 1.296 8.804 -0.776 1.00 0.00 N ATOM 1088 CA PHE A 66 0.122 8.682 0.080 1.00 0.00 C ATOM 1089 C PHE A 66 -0.465 10.055 0.396 1.00 0.00 C ATOM 1090 O PHE A 66 0.267 11.011 0.651 1.00 0.00 O ATOM 1091 CB PHE A 66 0.485 7.960 1.379 1.00 0.00 C ATOM 1092 CG PHE A 66 -0.654 7.179 1.969 1.00 0.00 C ATOM 1093 CD1 PHE A 66 -1.814 7.820 2.375 1.00 0.00 C ATOM 1094 CD2 PHE A 66 -0.566 5.805 2.119 1.00 0.00 C ATOM 1095 CE1 PHE A 66 -2.865 7.104 2.918 1.00 0.00 C ATOM 1096 CE2 PHE A 66 -1.613 5.084 2.661 1.00 0.00 C ATOM 1097 CZ PHE A 66 -2.763 5.735 3.062 1.00 0.00 C ATOM 0 H PHE A 66 2.181 8.611 -0.307 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.628 8.099 -0.455 1.00 0.00 H new ATOM 0 HB2 PHE A 66 1.319 7.284 1.189 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.829 8.693 2.109 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -1.898 8.891 2.266 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.332 5.291 1.809 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -3.764 7.615 3.229 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -1.532 4.013 2.771 1.00 0.00 H new ATOM 0 HZ PHE A 66 -3.582 5.174 3.488 1.00 0.00 H new