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 12 LYS NZ :NH3+ -116:sc=-0.00313 (180deg=-0.0983) USER MOD Set 1.2: A 19 LYS NZ :NH3+ -130:sc= -0.146 (180deg=-0.186) USER MOD Set 2.1: A 11 THR OG1 : rot 180:sc= -0.774 USER MOD Set 2.2: A 14 GLN : amide:sc= 0.303 K(o=-0.47,f=-1.5) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0621 K(o=-0.062,f=-1.5!) USER MOD Single : A 25 CYS SG : rot -109:sc= 1.25 USER MOD Single : A 26 GLN : amide:sc= -0.155 X(o=-0.15,f=-0.31) USER MOD Single : A 33 TYR OH : rot 124:sc= 0.558 USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 35 LYS NZ :NH3+ -177:sc= -1.93 (180deg=-1.98) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 THR OG1 : rot -65:sc= 1.26 USER MOD Single : A 49 GLN : amide:sc=-0.00603 X(o=-0.006,f=0) USER MOD Single : A 54 THR OG1 : rot 86:sc= 1 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00495) USER MOD Single : A 60 HIS : no HD1:sc= -5.49! C(o=-5.5!,f=-6!) USER MOD Single : A 62 GLN : amide:sc= -0.53 X(o=-0.53,f=-0.53) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 134 N THR A 11 12.073 -2.983 -6.911 1.00 0.00 N ATOM 135 CA THR A 11 12.171 -2.139 -8.095 1.00 0.00 C ATOM 136 C THR A 11 10.995 -1.172 -8.180 1.00 0.00 C ATOM 137 O THR A 11 9.861 -1.528 -7.859 1.00 0.00 O ATOM 138 CB THR A 11 12.223 -2.981 -9.383 1.00 0.00 C ATOM 139 OG1 THR A 11 10.975 -3.654 -9.579 1.00 0.00 O ATOM 140 CG2 THR A 11 13.350 -4.000 -9.318 1.00 0.00 C ATOM 0 HA THR A 11 13.098 -1.573 -8.003 1.00 0.00 H new ATOM 0 HB THR A 11 12.409 -2.310 -10.222 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.016 -4.186 -10.401 1.00 0.00 H new ATOM 0 HG21 THR A 11 13.367 -4.583 -10.239 1.00 0.00 H new ATOM 0 HG22 THR A 11 14.302 -3.483 -9.199 1.00 0.00 H new ATOM 0 HG23 THR A 11 13.190 -4.666 -8.470 1.00 0.00 H new ATOM 148 N LYS A 12 11.272 0.052 -8.615 1.00 0.00 N ATOM 149 CA LYS A 12 10.237 1.071 -8.745 1.00 0.00 C ATOM 150 C LYS A 12 8.954 0.473 -9.314 1.00 0.00 C ATOM 151 O LYS A 12 7.859 0.755 -8.829 1.00 0.00 O ATOM 152 CB LYS A 12 10.724 2.211 -9.642 1.00 0.00 C ATOM 153 CG LYS A 12 9.726 3.348 -9.776 1.00 0.00 C ATOM 154 CD LYS A 12 9.835 4.325 -8.617 1.00 0.00 C ATOM 155 CE LYS A 12 8.701 5.338 -8.633 1.00 0.00 C ATOM 156 NZ LYS A 12 7.401 4.721 -8.250 1.00 0.00 N ATOM 0 H LYS A 12 12.205 0.363 -8.884 1.00 0.00 H new ATOM 0 HA LYS A 12 10.023 1.466 -7.752 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.658 2.604 -9.241 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.945 1.814 -10.633 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.897 3.875 -10.715 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.715 2.943 -9.818 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.821 3.777 -7.675 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.791 4.846 -8.668 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.932 6.153 -7.947 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.617 5.773 -9.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.745 4.766 -9.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.554 3.728 -7.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.996 5.238 -7.444 1.00 0.00 H new ATOM 170 N GLU A 13 9.098 -0.354 -10.345 1.00 0.00 N ATOM 171 CA GLU A 13 7.950 -0.991 -10.979 1.00 0.00 C ATOM 172 C GLU A 13 7.161 -1.819 -9.969 1.00 0.00 C ATOM 173 O GLU A 13 5.970 -1.589 -9.759 1.00 0.00 O ATOM 174 CB GLU A 13 8.407 -1.880 -12.137 1.00 0.00 C ATOM 175 CG GLU A 13 8.485 -1.152 -13.469 1.00 0.00 C ATOM 176 CD GLU A 13 9.528 -1.744 -14.397 1.00 0.00 C ATOM 177 OE1 GLU A 13 9.478 -2.967 -14.644 1.00 0.00 O ATOM 178 OE2 GLU A 13 10.395 -0.983 -14.876 1.00 0.00 O ATOM 0 H GLU A 13 9.998 -0.598 -10.759 1.00 0.00 H new ATOM 0 HA GLU A 13 7.300 -0.207 -11.367 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.387 -2.294 -11.901 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.720 -2.721 -12.232 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.510 -1.186 -13.955 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.716 -0.102 -13.292 1.00 0.00 H new ATOM 185 N GLN A 14 7.833 -2.782 -9.348 1.00 0.00 N ATOM 186 CA GLN A 14 7.195 -3.645 -8.361 1.00 0.00 C ATOM 187 C GLN A 14 6.547 -2.819 -7.254 1.00 0.00 C ATOM 188 O GLN A 14 5.377 -3.014 -6.923 1.00 0.00 O ATOM 189 CB GLN A 14 8.216 -4.612 -7.761 1.00 0.00 C ATOM 190 CG GLN A 14 8.833 -5.555 -8.781 1.00 0.00 C ATOM 191 CD GLN A 14 10.034 -6.302 -8.235 1.00 0.00 C ATOM 192 OE1 GLN A 14 10.965 -5.699 -7.702 1.00 0.00 O ATOM 193 NE2 GLN A 14 10.018 -7.624 -8.363 1.00 0.00 N ATOM 0 H GLN A 14 8.819 -2.985 -9.511 1.00 0.00 H new ATOM 0 HA GLN A 14 6.417 -4.218 -8.865 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.010 -4.038 -7.282 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.732 -5.200 -6.981 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.081 -6.273 -9.107 1.00 0.00 H new ATOM 0 HG3 GLN A 14 9.133 -4.986 -9.661 1.00 0.00 H new ATOM 0 HE21 GLN A 14 9.226 -8.083 -8.812 1.00 0.00 H new ATOM 0 HE22 GLN A 14 10.798 -8.180 -8.012 1.00 0.00 H new ATOM 202 N LEU A 15 7.316 -1.897 -6.684 1.00 0.00 N ATOM 203 CA LEU A 15 6.817 -1.042 -5.613 1.00 0.00 C ATOM 204 C LEU A 15 5.591 -0.257 -6.069 1.00 0.00 C ATOM 205 O LEU A 15 4.667 -0.023 -5.291 1.00 0.00 O ATOM 206 CB LEU A 15 7.912 -0.077 -5.153 1.00 0.00 C ATOM 207 CG LEU A 15 8.928 -0.640 -4.158 1.00 0.00 C ATOM 208 CD1 LEU A 15 9.933 0.429 -3.759 1.00 0.00 C ATOM 209 CD2 LEU A 15 8.221 -1.195 -2.930 1.00 0.00 C ATOM 0 H LEU A 15 8.286 -1.723 -6.946 1.00 0.00 H new ATOM 0 HA LEU A 15 6.527 -1.679 -4.778 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.451 0.275 -6.032 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.435 0.793 -4.702 1.00 0.00 H new ATOM 0 HG LEU A 15 9.468 -1.455 -4.641 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.648 0.010 -3.051 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.463 0.779 -4.645 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.410 1.265 -3.295 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.959 -1.591 -2.233 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.655 -0.399 -2.445 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.541 -1.992 -3.231 1.00 0.00 H new ATOM 221 N ALA A 16 5.590 0.145 -7.336 1.00 0.00 N ATOM 222 CA ALA A 16 4.475 0.899 -7.896 1.00 0.00 C ATOM 223 C ALA A 16 3.165 0.135 -7.748 1.00 0.00 C ATOM 224 O ALA A 16 2.101 0.733 -7.582 1.00 0.00 O ATOM 225 CB ALA A 16 4.739 1.220 -9.360 1.00 0.00 C ATOM 0 H ALA A 16 6.348 -0.039 -7.993 1.00 0.00 H new ATOM 0 HA ALA A 16 4.384 1.832 -7.340 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.899 1.783 -9.766 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.649 1.814 -9.444 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.859 0.293 -9.920 1.00 0.00 H new ATOM 231 N ILE A 17 3.248 -1.190 -7.809 1.00 0.00 N ATOM 232 CA ILE A 17 2.067 -2.036 -7.680 1.00 0.00 C ATOM 233 C ILE A 17 1.630 -2.152 -6.224 1.00 0.00 C ATOM 234 O ILE A 17 0.463 -2.416 -5.934 1.00 0.00 O ATOM 235 CB ILE A 17 2.322 -3.447 -8.243 1.00 0.00 C ATOM 236 CG1 ILE A 17 2.358 -3.411 -9.772 1.00 0.00 C ATOM 237 CG2 ILE A 17 1.252 -4.412 -7.755 1.00 0.00 C ATOM 238 CD1 ILE A 17 3.224 -4.491 -10.381 1.00 0.00 C ATOM 0 H ILE A 17 4.120 -1.701 -7.947 1.00 0.00 H new ATOM 0 HA ILE A 17 1.274 -1.561 -8.257 1.00 0.00 H new ATOM 0 HB ILE A 17 3.290 -3.796 -7.884 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.342 -3.513 -10.154 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.724 -2.437 -10.096 1.00 0.00 H new ATOM 0 HG21 ILE A 17 1.445 -5.405 -8.161 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.270 -4.455 -6.666 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.273 -4.068 -8.088 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.203 -4.405 -11.467 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.249 -4.378 -10.028 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.845 -5.470 -10.087 1.00 0.00 H new ATOM 250 N LEU A 18 2.575 -1.953 -5.311 1.00 0.00 N ATOM 251 CA LEU A 18 2.287 -2.033 -3.883 1.00 0.00 C ATOM 252 C LEU A 18 1.682 -0.729 -3.375 1.00 0.00 C ATOM 253 O LEU A 18 0.648 -0.731 -2.705 1.00 0.00 O ATOM 254 CB LEU A 18 3.564 -2.354 -3.103 1.00 0.00 C ATOM 255 CG LEU A 18 3.864 -3.838 -2.888 1.00 0.00 C ATOM 256 CD1 LEU A 18 5.268 -4.023 -2.334 1.00 0.00 C ATOM 257 CD2 LEU A 18 2.834 -4.461 -1.957 1.00 0.00 C ATOM 0 H LEU A 18 3.546 -1.735 -5.534 1.00 0.00 H new ATOM 0 HA LEU A 18 1.562 -2.832 -3.728 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.408 -1.905 -3.627 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.501 -1.872 -2.128 1.00 0.00 H new ATOM 0 HG LEU A 18 3.806 -4.345 -3.851 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.464 -5.085 -2.187 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.993 -3.614 -3.037 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.354 -3.503 -1.380 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.063 -5.517 -1.815 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.859 -3.952 -0.994 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.841 -4.361 -2.394 1.00 0.00 H new ATOM 269 N LYS A 19 2.330 0.384 -3.699 1.00 0.00 N ATOM 270 CA LYS A 19 1.855 1.697 -3.279 1.00 0.00 C ATOM 271 C LYS A 19 0.353 1.830 -3.505 1.00 0.00 C ATOM 272 O LYS A 19 -0.361 2.402 -2.681 1.00 0.00 O ATOM 273 CB LYS A 19 2.596 2.798 -4.042 1.00 0.00 C ATOM 274 CG LYS A 19 4.072 2.889 -3.697 1.00 0.00 C ATOM 275 CD LYS A 19 4.700 4.151 -4.266 1.00 0.00 C ATOM 276 CE LYS A 19 6.209 4.156 -4.075 1.00 0.00 C ATOM 277 NZ LYS A 19 6.915 3.513 -5.218 1.00 0.00 N ATOM 0 H LYS A 19 3.187 0.403 -4.252 1.00 0.00 H new ATOM 0 HA LYS A 19 2.055 1.804 -2.213 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.492 2.620 -5.112 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.122 3.757 -3.831 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.195 2.876 -2.614 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.593 2.014 -4.087 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.466 4.228 -5.328 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.267 5.025 -3.780 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.558 5.183 -3.964 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.460 3.633 -3.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.591 2.810 -4.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.222 3.042 -5.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.426 4.237 -5.762 1.00 0.00 H new ATOM 291 N SER A 20 -0.122 1.297 -4.627 1.00 0.00 N ATOM 292 CA SER A 20 -1.540 1.358 -4.962 1.00 0.00 C ATOM 293 C SER A 20 -2.360 0.490 -4.013 1.00 0.00 C ATOM 294 O SER A 20 -3.507 0.807 -3.698 1.00 0.00 O ATOM 295 CB SER A 20 -1.764 0.907 -6.407 1.00 0.00 C ATOM 296 OG SER A 20 -3.052 1.280 -6.864 1.00 0.00 O ATOM 0 H SER A 20 0.455 0.818 -5.319 1.00 0.00 H new ATOM 0 HA SER A 20 -1.869 2.392 -4.857 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.004 1.349 -7.051 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.650 -0.175 -6.475 1.00 0.00 H new ATOM 0 HG SER A 20 -3.170 0.982 -7.790 1.00 0.00 H new ATOM 302 N PHE A 21 -1.764 -0.608 -3.561 1.00 0.00 N ATOM 303 CA PHE A 21 -2.438 -1.524 -2.648 1.00 0.00 C ATOM 304 C PHE A 21 -2.539 -0.923 -1.250 1.00 0.00 C ATOM 305 O PHE A 21 -3.621 -0.856 -0.667 1.00 0.00 O ATOM 306 CB PHE A 21 -1.693 -2.860 -2.589 1.00 0.00 C ATOM 307 CG PHE A 21 -2.585 -4.030 -2.287 1.00 0.00 C ATOM 308 CD1 PHE A 21 -2.998 -4.287 -0.990 1.00 0.00 C ATOM 309 CD2 PHE A 21 -3.009 -4.875 -3.301 1.00 0.00 C ATOM 310 CE1 PHE A 21 -3.818 -5.363 -0.708 1.00 0.00 C ATOM 311 CE2 PHE A 21 -3.829 -5.952 -3.025 1.00 0.00 C ATOM 312 CZ PHE A 21 -4.234 -6.197 -1.728 1.00 0.00 C ATOM 0 H PHE A 21 -0.815 -0.885 -3.812 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.447 -1.695 -3.024 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.193 -3.031 -3.543 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.915 -2.800 -1.828 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.675 -3.638 -0.189 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.695 -4.689 -4.318 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.133 -5.552 0.308 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.153 -6.602 -3.824 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.875 -7.039 -1.511 1.00 0.00 H new ATOM 322 N PHE A 22 -1.402 -0.486 -0.717 1.00 0.00 N ATOM 323 CA PHE A 22 -1.361 0.108 0.614 1.00 0.00 C ATOM 324 C PHE A 22 -2.481 1.130 0.789 1.00 0.00 C ATOM 325 O PHE A 22 -3.137 1.177 1.830 1.00 0.00 O ATOM 326 CB PHE A 22 -0.005 0.775 0.856 1.00 0.00 C ATOM 327 CG PHE A 22 0.164 1.300 2.253 1.00 0.00 C ATOM 328 CD1 PHE A 22 0.367 0.432 3.314 1.00 0.00 C ATOM 329 CD2 PHE A 22 0.121 2.662 2.506 1.00 0.00 C ATOM 330 CE1 PHE A 22 0.522 0.912 4.600 1.00 0.00 C ATOM 331 CE2 PHE A 22 0.275 3.148 3.790 1.00 0.00 C ATOM 332 CZ PHE A 22 0.477 2.272 4.839 1.00 0.00 C ATOM 0 H PHE A 22 -0.498 -0.532 -1.186 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.503 -0.689 1.344 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.787 0.055 0.649 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.118 1.597 0.150 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.404 -0.632 3.133 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.035 3.352 1.690 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.678 0.225 5.418 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.238 4.212 3.974 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.599 2.649 5.843 1.00 0.00 H new ATOM 342 N LEU A 23 -2.694 1.946 -0.238 1.00 0.00 N ATOM 343 CA LEU A 23 -3.734 2.968 -0.199 1.00 0.00 C ATOM 344 C LEU A 23 -5.110 2.338 -0.015 1.00 0.00 C ATOM 345 O LEU A 23 -5.851 2.699 0.899 1.00 0.00 O ATOM 346 CB LEU A 23 -3.708 3.798 -1.484 1.00 0.00 C ATOM 347 CG LEU A 23 -2.370 4.448 -1.837 1.00 0.00 C ATOM 348 CD1 LEU A 23 -2.224 4.584 -3.345 1.00 0.00 C ATOM 349 CD2 LEU A 23 -2.242 5.806 -1.162 1.00 0.00 C ATOM 0 H LEU A 23 -2.161 1.920 -1.107 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.537 3.620 0.652 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.007 3.157 -2.313 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.460 4.583 -1.401 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.568 3.806 -1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.266 5.049 -3.577 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.270 3.597 -3.805 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.032 5.204 -3.734 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.284 6.254 -1.425 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.050 6.456 -1.497 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.300 5.682 -0.081 1.00 0.00 H new ATOM 361 N GLN A 24 -5.444 1.393 -0.888 1.00 0.00 N ATOM 362 CA GLN A 24 -6.732 0.711 -0.819 1.00 0.00 C ATOM 363 C GLN A 24 -6.898 -0.006 0.517 1.00 0.00 C ATOM 364 O GLN A 24 -8.010 -0.134 1.029 1.00 0.00 O ATOM 365 CB GLN A 24 -6.864 -0.289 -1.969 1.00 0.00 C ATOM 366 CG GLN A 24 -6.772 0.349 -3.345 1.00 0.00 C ATOM 367 CD GLN A 24 -8.075 0.993 -3.778 1.00 0.00 C ATOM 368 OE1 GLN A 24 -9.153 0.597 -3.336 1.00 0.00 O ATOM 369 NE2 GLN A 24 -7.981 1.992 -4.648 1.00 0.00 N ATOM 0 H GLN A 24 -4.842 1.082 -1.650 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.518 1.461 -0.907 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.083 -1.043 -1.875 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.819 -0.807 -1.881 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.983 1.101 -3.341 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.486 -0.409 -4.074 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.066 2.288 -4.988 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.824 2.464 -4.976 1.00 0.00 H new ATOM 378 N CYS A 25 -5.786 -0.471 1.075 1.00 0.00 N ATOM 379 CA CYS A 25 -5.808 -1.177 2.351 1.00 0.00 C ATOM 380 C CYS A 25 -4.430 -1.164 3.004 1.00 0.00 C ATOM 381 O CYS A 25 -3.472 -1.715 2.463 1.00 0.00 O ATOM 382 CB CYS A 25 -6.277 -2.619 2.152 1.00 0.00 C ATOM 383 SG CYS A 25 -7.130 -3.322 3.583 1.00 0.00 S ATOM 0 H CYS A 25 -4.858 -0.372 0.664 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.507 -0.663 3.010 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.943 -2.657 1.290 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.414 -3.241 1.915 1.00 0.00 H new ATOM 0 HG CYS A 25 -6.375 -4.222 4.139 1.00 0.00 H new ATOM 389 N GLN A 26 -4.338 -0.529 4.168 1.00 0.00 N ATOM 390 CA GLN A 26 -3.076 -0.442 4.893 1.00 0.00 C ATOM 391 C GLN A 26 -2.589 -1.827 5.306 1.00 0.00 C ATOM 392 O GLN A 26 -1.409 -2.018 5.599 1.00 0.00 O ATOM 393 CB GLN A 26 -3.234 0.445 6.129 1.00 0.00 C ATOM 394 CG GLN A 26 -3.312 1.929 5.807 1.00 0.00 C ATOM 395 CD GLN A 26 -4.691 2.353 5.342 1.00 0.00 C ATOM 396 OE1 GLN A 26 -5.606 2.521 6.148 1.00 0.00 O ATOM 397 NE2 GLN A 26 -4.847 2.529 4.035 1.00 0.00 N ATOM 0 H GLN A 26 -5.122 -0.067 4.629 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.334 0.001 4.229 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.136 0.150 6.665 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.393 0.271 6.801 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.038 2.504 6.692 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.582 2.168 5.033 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.061 2.379 3.403 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.753 2.815 3.663 1.00 0.00 H new ATOM 406 N TRP A 27 -3.504 -2.789 5.327 1.00 0.00 N ATOM 407 CA TRP A 27 -3.167 -4.157 5.704 1.00 0.00 C ATOM 408 C TRP A 27 -3.736 -5.154 4.701 1.00 0.00 C ATOM 409 O TRP A 27 -4.909 -5.080 4.336 1.00 0.00 O ATOM 410 CB TRP A 27 -3.696 -4.466 7.106 1.00 0.00 C ATOM 411 CG TRP A 27 -3.280 -3.458 8.134 1.00 0.00 C ATOM 412 CD1 TRP A 27 -3.650 -2.144 8.190 1.00 0.00 C ATOM 413 CD2 TRP A 27 -2.413 -3.681 9.251 1.00 0.00 C ATOM 414 NE1 TRP A 27 -3.065 -1.538 9.276 1.00 0.00 N ATOM 415 CE2 TRP A 27 -2.302 -2.459 9.943 1.00 0.00 C ATOM 416 CE3 TRP A 27 -1.721 -4.794 9.735 1.00 0.00 C ATOM 417 CZ2 TRP A 27 -1.526 -2.322 11.091 1.00 0.00 C ATOM 418 CZ3 TRP A 27 -0.951 -4.657 10.874 1.00 0.00 C ATOM 419 CH2 TRP A 27 -0.859 -3.428 11.542 1.00 0.00 C ATOM 0 H TRP A 27 -4.485 -2.647 5.087 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.081 -4.251 5.704 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -4.785 -4.513 7.073 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.343 -5.451 7.410 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.305 -1.654 7.485 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.180 -0.560 9.542 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -1.787 -5.745 9.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.453 -1.376 11.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.411 -5.511 11.256 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -0.249 -3.353 12.430 1.00 0.00 H new ATOM 430 N ALA A 28 -2.898 -6.086 4.260 1.00 0.00 N ATOM 431 CA ALA A 28 -3.319 -7.099 3.300 1.00 0.00 C ATOM 432 C ALA A 28 -3.517 -8.450 3.980 1.00 0.00 C ATOM 433 O ALA A 28 -2.817 -8.782 4.937 1.00 0.00 O ATOM 434 CB ALA A 28 -2.302 -7.216 2.175 1.00 0.00 C ATOM 0 H ALA A 28 -1.924 -6.161 4.552 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.275 -6.790 2.879 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.630 -7.976 1.466 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.213 -6.257 1.664 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.334 -7.498 2.588 1.00 0.00 H new ATOM 440 N ARG A 29 -4.474 -9.225 3.480 1.00 0.00 N ATOM 441 CA ARG A 29 -4.764 -10.539 4.040 1.00 0.00 C ATOM 442 C ARG A 29 -3.997 -11.628 3.298 1.00 0.00 C ATOM 443 O ARG A 29 -3.436 -11.388 2.228 1.00 0.00 O ATOM 444 CB ARG A 29 -6.266 -10.824 3.976 1.00 0.00 C ATOM 445 CG ARG A 29 -7.098 -9.905 4.856 1.00 0.00 C ATOM 446 CD ARG A 29 -7.519 -8.649 4.109 1.00 0.00 C ATOM 447 NE ARG A 29 -8.582 -7.929 4.804 1.00 0.00 N ATOM 448 CZ ARG A 29 -8.376 -7.162 5.868 1.00 0.00 C ATOM 449 NH1 ARG A 29 -7.152 -7.015 6.356 1.00 0.00 N ATOM 450 NH2 ARG A 29 -9.395 -6.538 6.446 1.00 0.00 N ATOM 0 H ARG A 29 -5.062 -8.965 2.688 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.445 -10.540 5.082 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.602 -10.727 2.944 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.444 -11.857 4.273 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.984 -10.437 5.204 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.524 -9.628 5.740 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.657 -7.993 3.987 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.858 -8.919 3.109 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.535 -8.020 4.453 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.366 -7.492 5.914 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.996 -6.425 7.173 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.338 -6.647 6.073 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.235 -5.949 7.263 1.00 0.00 H new ATOM 464 N ARG A 30 -3.975 -12.827 3.872 1.00 0.00 N ATOM 465 CA ARG A 30 -3.275 -13.952 3.266 1.00 0.00 C ATOM 466 C ARG A 30 -3.804 -14.229 1.861 1.00 0.00 C ATOM 467 O ARG A 30 -3.108 -14.809 1.029 1.00 0.00 O ATOM 468 CB ARG A 30 -3.427 -15.203 4.134 1.00 0.00 C ATOM 469 CG ARG A 30 -2.610 -16.387 3.645 1.00 0.00 C ATOM 470 CD ARG A 30 -2.693 -17.559 4.611 1.00 0.00 C ATOM 471 NE ARG A 30 -2.213 -17.204 5.944 1.00 0.00 N ATOM 472 CZ ARG A 30 -2.971 -16.627 6.869 1.00 0.00 C ATOM 473 NH1 ARG A 30 -4.239 -16.341 6.607 1.00 0.00 N ATOM 474 NH2 ARG A 30 -2.462 -16.335 8.059 1.00 0.00 N ATOM 0 H ARG A 30 -4.435 -13.044 4.757 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.219 -13.693 3.194 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.130 -14.964 5.155 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.479 -15.487 4.166 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.969 -16.697 2.663 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.569 -16.087 3.524 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.725 -17.902 4.677 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.105 -18.391 4.223 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.242 -17.411 6.177 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.634 -16.564 5.693 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.819 -15.898 7.319 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.487 -16.554 8.264 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.046 -15.892 8.768 1.00 0.00 H new ATOM 488 N GLU A 31 -5.040 -13.810 1.607 1.00 0.00 N ATOM 489 CA GLU A 31 -5.662 -14.014 0.303 1.00 0.00 C ATOM 490 C GLU A 31 -5.224 -12.935 -0.683 1.00 0.00 C ATOM 491 O GLU A 31 -5.229 -13.149 -1.896 1.00 0.00 O ATOM 492 CB GLU A 31 -7.186 -14.011 0.435 1.00 0.00 C ATOM 493 CG GLU A 31 -7.713 -15.036 1.425 1.00 0.00 C ATOM 494 CD GLU A 31 -7.472 -16.463 0.972 1.00 0.00 C ATOM 495 OE1 GLU A 31 -7.874 -16.803 -0.161 1.00 0.00 O ATOM 496 OE2 GLU A 31 -6.879 -17.240 1.750 1.00 0.00 O ATOM 0 H GLU A 31 -5.630 -13.328 2.286 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.339 -14.983 -0.078 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.514 -13.018 0.744 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.627 -14.203 -0.543 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.235 -14.880 2.392 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.782 -14.880 1.569 1.00 0.00 H new ATOM 503 N ASP A 32 -4.845 -11.777 -0.155 1.00 0.00 N ATOM 504 CA ASP A 32 -4.403 -10.665 -0.988 1.00 0.00 C ATOM 505 C ASP A 32 -2.919 -10.790 -1.320 1.00 0.00 C ATOM 506 O ASP A 32 -2.503 -10.543 -2.452 1.00 0.00 O ATOM 507 CB ASP A 32 -4.669 -9.334 -0.282 1.00 0.00 C ATOM 508 CG ASP A 32 -6.070 -8.813 -0.538 1.00 0.00 C ATOM 509 OD1 ASP A 32 -6.443 -8.668 -1.721 1.00 0.00 O ATOM 510 OD2 ASP A 32 -6.794 -8.552 0.445 1.00 0.00 O ATOM 0 H ASP A 32 -4.835 -11.584 0.846 1.00 0.00 H new ATOM 0 HA ASP A 32 -4.969 -10.694 -1.919 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.521 -9.459 0.791 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.942 -8.595 -0.620 1.00 0.00 H new ATOM 515 N TYR A 33 -2.126 -11.175 -0.326 1.00 0.00 N ATOM 516 CA TYR A 33 -0.688 -11.330 -0.512 1.00 0.00 C ATOM 517 C TYR A 33 -0.387 -12.281 -1.666 1.00 0.00 C ATOM 518 O TYR A 33 0.344 -11.936 -2.593 1.00 0.00 O ATOM 519 CB TYR A 33 -0.040 -11.847 0.773 1.00 0.00 C ATOM 520 CG TYR A 33 -0.061 -10.848 1.908 1.00 0.00 C ATOM 521 CD1 TYR A 33 0.397 -9.549 1.724 1.00 0.00 C ATOM 522 CD2 TYR A 33 -0.538 -11.202 3.164 1.00 0.00 C ATOM 523 CE1 TYR A 33 0.380 -8.633 2.757 1.00 0.00 C ATOM 524 CE2 TYR A 33 -0.560 -10.292 4.202 1.00 0.00 C ATOM 525 CZ TYR A 33 -0.100 -9.009 3.994 1.00 0.00 C ATOM 526 OH TYR A 33 -0.119 -8.099 5.027 1.00 0.00 O ATOM 0 H TYR A 33 -2.455 -11.385 0.616 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.271 -10.352 -0.754 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.555 -12.754 1.090 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.993 -12.123 0.563 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.773 -9.251 0.756 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.898 -12.206 3.331 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.741 -7.628 2.597 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.936 -10.584 5.172 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.032 -8.017 5.374 1.00 0.00 H new ATOM 536 N GLN A 34 -0.958 -13.479 -1.600 1.00 0.00 N ATOM 537 CA GLN A 34 -0.752 -14.481 -2.639 1.00 0.00 C ATOM 538 C GLN A 34 -0.874 -13.860 -4.027 1.00 0.00 C ATOM 539 O GLN A 34 -0.279 -14.343 -4.990 1.00 0.00 O ATOM 540 CB GLN A 34 -1.761 -15.621 -2.486 1.00 0.00 C ATOM 541 CG GLN A 34 -3.201 -15.193 -2.718 1.00 0.00 C ATOM 542 CD GLN A 34 -4.116 -16.362 -3.022 1.00 0.00 C ATOM 543 OE1 GLN A 34 -4.930 -16.763 -2.189 1.00 0.00 O ATOM 544 NE2 GLN A 34 -3.988 -16.918 -4.222 1.00 0.00 N ATOM 0 H GLN A 34 -1.567 -13.779 -0.839 1.00 0.00 H new ATOM 0 HA GLN A 34 0.256 -14.881 -2.528 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.509 -16.415 -3.189 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.672 -16.042 -1.484 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.567 -14.670 -1.834 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -3.236 -14.484 -3.545 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -3.301 -16.554 -4.882 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -4.577 -17.709 -4.483 1.00 0.00 H new ATOM 553 N LYS A 35 -1.651 -12.786 -4.122 1.00 0.00 N ATOM 554 CA LYS A 35 -1.852 -12.097 -5.391 1.00 0.00 C ATOM 555 C LYS A 35 -0.681 -11.169 -5.697 1.00 0.00 C ATOM 556 O LYS A 35 -0.161 -11.156 -6.814 1.00 0.00 O ATOM 557 CB LYS A 35 -3.156 -11.297 -5.360 1.00 0.00 C ATOM 558 CG LYS A 35 -3.524 -10.682 -6.698 1.00 0.00 C ATOM 559 CD LYS A 35 -4.609 -9.628 -6.548 1.00 0.00 C ATOM 560 CE LYS A 35 -4.017 -8.251 -6.294 1.00 0.00 C ATOM 561 NZ LYS A 35 -2.941 -8.291 -5.265 1.00 0.00 N ATOM 0 H LYS A 35 -2.152 -12.374 -3.335 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.913 -12.848 -6.178 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.966 -11.950 -5.035 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.068 -10.504 -4.617 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.639 -10.233 -7.149 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.866 -11.463 -7.377 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.220 -9.602 -7.451 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.269 -9.899 -5.724 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.615 -7.851 -7.225 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.805 -7.571 -5.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.598 -7.326 -5.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.318 -8.696 -4.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.155 -8.879 -5.608 1.00 0.00 H new ATOM 575 N LEU A 36 -0.268 -10.395 -4.700 1.00 0.00 N ATOM 576 CA LEU A 36 0.843 -9.464 -4.862 1.00 0.00 C ATOM 577 C LEU A 36 2.081 -10.181 -5.391 1.00 0.00 C ATOM 578 O LEU A 36 2.787 -9.664 -6.256 1.00 0.00 O ATOM 579 CB LEU A 36 1.164 -8.784 -3.530 1.00 0.00 C ATOM 580 CG LEU A 36 0.131 -7.777 -3.025 1.00 0.00 C ATOM 581 CD1 LEU A 36 0.380 -7.445 -1.562 1.00 0.00 C ATOM 582 CD2 LEU A 36 0.159 -6.513 -3.872 1.00 0.00 C ATOM 0 H LEU A 36 -0.686 -10.394 -3.770 1.00 0.00 H new ATOM 0 HA LEU A 36 0.546 -8.706 -5.587 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.290 -9.557 -2.771 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.122 -8.274 -3.627 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.858 -8.227 -3.112 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.365 -6.727 -1.220 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.308 -8.354 -0.965 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.376 -7.016 -1.451 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.583 -5.808 -3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.149 -6.061 -3.818 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.069 -6.764 -4.908 1.00 0.00 H new ATOM 594 N GLU A 37 2.336 -11.376 -4.867 1.00 0.00 N ATOM 595 CA GLU A 37 3.488 -12.165 -5.288 1.00 0.00 C ATOM 596 C GLU A 37 3.348 -12.596 -6.746 1.00 0.00 C ATOM 597 O GLU A 37 4.280 -13.146 -7.332 1.00 0.00 O ATOM 598 CB GLU A 37 3.646 -13.396 -4.394 1.00 0.00 C ATOM 599 CG GLU A 37 4.976 -14.109 -4.570 1.00 0.00 C ATOM 600 CD GLU A 37 4.875 -15.601 -4.318 1.00 0.00 C ATOM 601 OE1 GLU A 37 3.740 -16.112 -4.222 1.00 0.00 O ATOM 602 OE2 GLU A 37 5.933 -16.258 -4.218 1.00 0.00 O ATOM 0 H GLU A 37 1.761 -11.819 -4.151 1.00 0.00 H new ATOM 0 HA GLU A 37 4.377 -11.541 -5.195 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.540 -13.094 -3.352 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.837 -14.095 -4.607 1.00 0.00 H new ATOM 0 HG2 GLU A 37 5.344 -13.939 -5.582 1.00 0.00 H new ATOM 0 HG3 GLU A 37 5.708 -13.678 -3.888 1.00 0.00 H new ATOM 609 N GLN A 38 2.178 -12.342 -7.322 1.00 0.00 N ATOM 610 CA GLN A 38 1.916 -12.705 -8.710 1.00 0.00 C ATOM 611 C GLN A 38 2.050 -11.493 -9.625 1.00 0.00 C ATOM 612 O GLN A 38 2.325 -11.630 -10.817 1.00 0.00 O ATOM 613 CB GLN A 38 0.517 -13.309 -8.846 1.00 0.00 C ATOM 614 CG GLN A 38 0.241 -13.901 -10.218 1.00 0.00 C ATOM 615 CD GLN A 38 -1.040 -14.711 -10.258 1.00 0.00 C ATOM 616 OE1 GLN A 38 -1.070 -15.868 -9.837 1.00 0.00 O ATOM 617 NE2 GLN A 38 -2.108 -14.106 -10.765 1.00 0.00 N ATOM 0 H GLN A 38 1.397 -11.887 -6.850 1.00 0.00 H new ATOM 0 HA GLN A 38 2.656 -13.447 -9.010 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.391 -14.086 -8.092 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.224 -12.538 -8.636 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.181 -13.097 -10.951 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.077 -14.536 -10.510 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.038 -13.146 -11.102 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -2.998 -14.601 -10.817 1.00 0.00 H new ATOM 626 N ILE A 39 1.855 -10.306 -9.059 1.00 0.00 N ATOM 627 CA ILE A 39 1.955 -9.070 -9.824 1.00 0.00 C ATOM 628 C ILE A 39 3.330 -8.432 -9.661 1.00 0.00 C ATOM 629 O ILE A 39 3.970 -8.048 -10.641 1.00 0.00 O ATOM 630 CB ILE A 39 0.877 -8.055 -9.398 1.00 0.00 C ATOM 631 CG1 ILE A 39 0.497 -8.268 -7.931 1.00 0.00 C ATOM 632 CG2 ILE A 39 -0.348 -8.177 -10.291 1.00 0.00 C ATOM 633 CD1 ILE A 39 -0.415 -7.194 -7.381 1.00 0.00 C ATOM 0 H ILE A 39 1.627 -10.175 -8.073 1.00 0.00 H new ATOM 0 HA ILE A 39 1.801 -9.334 -10.870 1.00 0.00 H new ATOM 0 HB ILE A 39 1.283 -7.049 -9.507 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.008 -9.237 -7.828 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.406 -8.304 -7.330 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.100 -7.453 -9.977 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.065 -7.981 -11.325 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.758 -9.184 -10.211 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.643 -7.410 -6.337 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.080 -6.225 -7.452 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -1.340 -7.172 -7.957 1.00 0.00 H new ATOM 645 N THR A 40 3.783 -8.325 -8.415 1.00 0.00 N ATOM 646 CA THR A 40 5.083 -7.735 -8.123 1.00 0.00 C ATOM 647 C THR A 40 6.193 -8.775 -8.219 1.00 0.00 C ATOM 648 O THR A 40 7.375 -8.435 -8.255 1.00 0.00 O ATOM 649 CB THR A 40 5.110 -7.101 -6.719 1.00 0.00 C ATOM 650 OG1 THR A 40 4.877 -8.105 -5.724 1.00 0.00 O ATOM 651 CG2 THR A 40 4.059 -6.008 -6.599 1.00 0.00 C ATOM 0 H THR A 40 3.268 -8.639 -7.593 1.00 0.00 H new ATOM 0 HA THR A 40 5.251 -6.958 -8.868 1.00 0.00 H new ATOM 0 HB THR A 40 6.093 -6.657 -6.563 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.968 -8.458 -5.822 1.00 0.00 H new ATOM 0 HG21 THR A 40 4.097 -5.575 -5.599 1.00 0.00 H new ATOM 0 HG22 THR A 40 4.255 -5.232 -7.338 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.071 -6.433 -6.773 1.00 0.00 H new ATOM 659 N GLY A 41 5.805 -10.046 -8.261 1.00 0.00 N ATOM 660 CA GLY A 41 6.780 -11.117 -8.354 1.00 0.00 C ATOM 661 C GLY A 41 7.654 -11.214 -7.120 1.00 0.00 C ATOM 662 O GLY A 41 8.603 -11.999 -7.081 1.00 0.00 O ATOM 0 H GLY A 41 4.833 -10.353 -8.232 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.262 -12.064 -8.504 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.409 -10.956 -9.229 1.00 0.00 H new ATOM 666 N LEU A 42 7.338 -10.413 -6.108 1.00 0.00 N ATOM 667 CA LEU A 42 8.103 -10.409 -4.866 1.00 0.00 C ATOM 668 C LEU A 42 7.544 -11.430 -3.880 1.00 0.00 C ATOM 669 O LEU A 42 6.332 -11.596 -3.741 1.00 0.00 O ATOM 670 CB LEU A 42 8.087 -9.015 -4.238 1.00 0.00 C ATOM 671 CG LEU A 42 8.657 -7.885 -5.097 1.00 0.00 C ATOM 672 CD1 LEU A 42 8.142 -6.537 -4.617 1.00 0.00 C ATOM 673 CD2 LEU A 42 10.178 -7.916 -5.077 1.00 0.00 C ATOM 0 H LEU A 42 6.557 -9.758 -6.123 1.00 0.00 H new ATOM 0 HA LEU A 42 9.132 -10.683 -5.101 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.057 -8.766 -3.982 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.648 -9.053 -3.304 1.00 0.00 H new ATOM 0 HG LEU A 42 8.324 -8.032 -6.124 1.00 0.00 H new ATOM 0 HD11 LEU A 42 8.558 -5.746 -5.240 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.054 -6.518 -4.685 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.444 -6.380 -3.581 1.00 0.00 H new ATOM 0 HD21 LEU A 42 10.567 -7.105 -5.693 1.00 0.00 H new ATOM 0 HD22 LEU A 42 10.531 -7.795 -4.053 1.00 0.00 H new ATOM 0 HD23 LEU A 42 10.528 -8.870 -5.470 1.00 0.00 H new ATOM 685 N PRO A 43 8.446 -12.129 -3.176 1.00 0.00 N ATOM 686 CA PRO A 43 8.067 -13.143 -2.188 1.00 0.00 C ATOM 687 C PRO A 43 7.015 -12.634 -1.209 1.00 0.00 C ATOM 688 O PRO A 43 7.011 -11.457 -0.845 1.00 0.00 O ATOM 689 CB PRO A 43 9.380 -13.436 -1.458 1.00 0.00 C ATOM 690 CG PRO A 43 10.445 -13.083 -2.438 1.00 0.00 C ATOM 691 CD PRO A 43 9.907 -11.983 -3.291 1.00 0.00 C ATOM 0 HA PRO A 43 7.619 -14.020 -2.656 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.468 -12.843 -0.547 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.444 -14.484 -1.164 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.352 -12.764 -1.924 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.711 -13.947 -3.046 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.240 -11.006 -2.940 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.238 -12.080 -4.325 1.00 0.00 H new ATOM 699 N ARG A 44 6.126 -13.526 -0.785 1.00 0.00 N ATOM 700 CA ARG A 44 5.069 -13.165 0.152 1.00 0.00 C ATOM 701 C ARG A 44 5.643 -12.442 1.367 1.00 0.00 C ATOM 702 O ARG A 44 5.112 -11.431 1.826 1.00 0.00 O ATOM 703 CB ARG A 44 4.309 -14.415 0.601 1.00 0.00 C ATOM 704 CG ARG A 44 4.261 -15.510 -0.452 1.00 0.00 C ATOM 705 CD ARG A 44 3.185 -16.538 -0.138 1.00 0.00 C ATOM 706 NE ARG A 44 2.731 -17.238 -1.336 1.00 0.00 N ATOM 707 CZ ARG A 44 3.458 -18.145 -1.978 1.00 0.00 C ATOM 708 NH1 ARG A 44 4.669 -18.460 -1.539 1.00 0.00 N ATOM 709 NH2 ARG A 44 2.976 -18.738 -3.062 1.00 0.00 N ATOM 0 H ARG A 44 6.117 -14.504 -1.075 1.00 0.00 H new ATOM 0 HA ARG A 44 4.380 -12.492 -0.358 1.00 0.00 H new ATOM 0 HB2 ARG A 44 4.777 -14.810 1.503 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.290 -14.134 0.868 1.00 0.00 H new ATOM 0 HG2 ARG A 44 4.069 -15.068 -1.430 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.231 -16.003 -0.510 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.573 -17.261 0.579 1.00 0.00 H new ATOM 0 HD3 ARG A 44 2.337 -16.043 0.336 1.00 0.00 H new ATOM 0 HE ARG A 44 1.804 -17.018 -1.700 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.044 -18.005 -0.706 1.00 0.00 H new ATOM 0 HH12 ARG A 44 5.226 -19.157 -2.034 1.00 0.00 H new ATOM 0 HH21 ARG A 44 2.046 -18.498 -3.404 1.00 0.00 H new ATOM 0 HH22 ARG A 44 3.536 -19.434 -3.554 1.00 0.00 H new ATOM 723 N PRO A 45 6.754 -12.972 1.902 1.00 0.00 N ATOM 724 CA PRO A 45 7.424 -12.394 3.070 1.00 0.00 C ATOM 725 C PRO A 45 8.031 -11.027 2.772 1.00 0.00 C ATOM 726 O PRO A 45 8.249 -10.225 3.679 1.00 0.00 O ATOM 727 CB PRO A 45 8.523 -13.410 3.388 1.00 0.00 C ATOM 728 CG PRO A 45 8.128 -14.640 2.646 1.00 0.00 C ATOM 729 CD PRO A 45 7.441 -14.177 1.406 1.00 0.00 C ATOM 0 HA PRO A 45 6.732 -12.224 3.894 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.500 -13.050 3.066 1.00 0.00 H new ATOM 0 HB3 PRO A 45 8.590 -13.598 4.460 1.00 0.00 H new ATOM 0 HG2 PRO A 45 9.001 -15.246 2.404 1.00 0.00 H new ATOM 0 HG3 PRO A 45 7.466 -15.262 3.248 1.00 0.00 H new ATOM 0 HD2 PRO A 45 8.144 -13.951 0.604 1.00 0.00 H new ATOM 0 HD3 PRO A 45 6.744 -14.920 1.018 1.00 0.00 H new ATOM 737 N GLU A 46 8.301 -10.770 1.496 1.00 0.00 N ATOM 738 CA GLU A 46 8.883 -9.499 1.081 1.00 0.00 C ATOM 739 C GLU A 46 7.809 -8.422 0.957 1.00 0.00 C ATOM 740 O GLU A 46 8.083 -7.234 1.127 1.00 0.00 O ATOM 741 CB GLU A 46 9.616 -9.660 -0.253 1.00 0.00 C ATOM 742 CG GLU A 46 10.746 -8.664 -0.451 1.00 0.00 C ATOM 743 CD GLU A 46 11.713 -8.640 0.716 1.00 0.00 C ATOM 744 OE1 GLU A 46 12.650 -9.465 0.728 1.00 0.00 O ATOM 745 OE2 GLU A 46 11.532 -7.795 1.618 1.00 0.00 O ATOM 0 H GLU A 46 8.126 -11.424 0.733 1.00 0.00 H new ATOM 0 HA GLU A 46 9.596 -9.189 1.845 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.019 -10.671 -0.317 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.900 -9.550 -1.067 1.00 0.00 H new ATOM 0 HG2 GLU A 46 11.289 -8.913 -1.363 1.00 0.00 H new ATOM 0 HG3 GLU A 46 10.327 -7.668 -0.591 1.00 0.00 H new ATOM 752 N ILE A 47 6.586 -8.847 0.658 1.00 0.00 N ATOM 753 CA ILE A 47 5.470 -7.921 0.511 1.00 0.00 C ATOM 754 C ILE A 47 4.761 -7.699 1.843 1.00 0.00 C ATOM 755 O ILE A 47 4.409 -6.571 2.190 1.00 0.00 O ATOM 756 CB ILE A 47 4.449 -8.429 -0.523 1.00 0.00 C ATOM 757 CG1 ILE A 47 5.167 -8.944 -1.772 1.00 0.00 C ATOM 758 CG2 ILE A 47 3.470 -7.323 -0.888 1.00 0.00 C ATOM 759 CD1 ILE A 47 4.265 -9.703 -2.719 1.00 0.00 C ATOM 0 H ILE A 47 6.343 -9.827 0.513 1.00 0.00 H new ATOM 0 HA ILE A 47 5.888 -6.976 0.162 1.00 0.00 H new ATOM 0 HB ILE A 47 3.889 -9.254 -0.083 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.608 -8.099 -2.302 1.00 0.00 H new ATOM 0 HG13 ILE A 47 5.988 -9.593 -1.467 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.754 -7.697 -1.620 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.938 -6.998 0.006 1.00 0.00 H new ATOM 0 HG23 ILE A 47 4.015 -6.480 -1.312 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.842 -10.038 -3.581 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.844 -10.568 -2.206 1.00 0.00 H new ATOM 0 HD13 ILE A 47 3.458 -9.051 -3.053 1.00 0.00 H new ATOM 771 N ILE A 48 4.557 -8.781 2.586 1.00 0.00 N ATOM 772 CA ILE A 48 3.893 -8.705 3.881 1.00 0.00 C ATOM 773 C ILE A 48 4.603 -7.722 4.805 1.00 0.00 C ATOM 774 O ILE A 48 3.980 -6.816 5.359 1.00 0.00 O ATOM 775 CB ILE A 48 3.832 -10.083 4.565 1.00 0.00 C ATOM 776 CG1 ILE A 48 2.994 -11.054 3.730 1.00 0.00 C ATOM 777 CG2 ILE A 48 3.259 -9.953 5.968 1.00 0.00 C ATOM 778 CD1 ILE A 48 3.353 -12.507 3.953 1.00 0.00 C ATOM 0 H ILE A 48 4.842 -9.721 2.313 1.00 0.00 H new ATOM 0 HA ILE A 48 2.877 -8.357 3.695 1.00 0.00 H new ATOM 0 HB ILE A 48 4.845 -10.479 4.642 1.00 0.00 H new ATOM 0 HG12 ILE A 48 1.940 -10.908 3.966 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.120 -10.815 2.674 1.00 0.00 H new ATOM 0 HG21 ILE A 48 3.222 -10.936 6.438 1.00 0.00 H new ATOM 0 HG22 ILE A 48 3.891 -9.291 6.559 1.00 0.00 H new ATOM 0 HG23 ILE A 48 2.252 -9.539 5.913 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.720 -13.138 3.329 1.00 0.00 H new ATOM 0 HD12 ILE A 48 4.398 -12.668 3.689 1.00 0.00 H new ATOM 0 HD13 ILE A 48 3.200 -12.763 5.001 1.00 0.00 H new ATOM 790 N GLN A 49 5.909 -7.906 4.965 1.00 0.00 N ATOM 791 CA GLN A 49 6.704 -7.034 5.822 1.00 0.00 C ATOM 792 C GLN A 49 6.694 -5.601 5.300 1.00 0.00 C ATOM 793 O GLN A 49 6.631 -4.648 6.076 1.00 0.00 O ATOM 794 CB GLN A 49 8.143 -7.546 5.911 1.00 0.00 C ATOM 795 CG GLN A 49 8.826 -7.214 7.228 1.00 0.00 C ATOM 796 CD GLN A 49 8.626 -8.290 8.277 1.00 0.00 C ATOM 797 OE1 GLN A 49 9.463 -9.178 8.439 1.00 0.00 O ATOM 798 NE2 GLN A 49 7.512 -8.216 8.997 1.00 0.00 N ATOM 0 H GLN A 49 6.439 -8.651 4.513 1.00 0.00 H new ATOM 0 HA GLN A 49 6.260 -7.042 6.817 1.00 0.00 H new ATOM 0 HB2 GLN A 49 8.144 -8.627 5.773 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.723 -7.119 5.093 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.893 -7.075 7.055 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.439 -6.268 7.605 1.00 0.00 H new ATOM 0 HE21 GLN A 49 6.845 -7.463 8.829 1.00 0.00 H new ATOM 0 HE22 GLN A 49 7.323 -8.913 9.718 1.00 0.00 H new ATOM 807 N TRP A 50 6.756 -5.457 3.981 1.00 0.00 N ATOM 808 CA TRP A 50 6.754 -4.140 3.355 1.00 0.00 C ATOM 809 C TRP A 50 5.602 -3.289 3.881 1.00 0.00 C ATOM 810 O TRP A 50 5.787 -2.121 4.224 1.00 0.00 O ATOM 811 CB TRP A 50 6.652 -4.274 1.835 1.00 0.00 C ATOM 812 CG TRP A 50 6.620 -2.956 1.123 1.00 0.00 C ATOM 813 CD1 TRP A 50 7.690 -2.268 0.624 1.00 0.00 C ATOM 814 CD2 TRP A 50 5.462 -2.166 0.832 1.00 0.00 C ATOM 815 NE1 TRP A 50 7.266 -1.099 0.041 1.00 0.00 N ATOM 816 CE2 TRP A 50 5.904 -1.013 0.154 1.00 0.00 C ATOM 817 CE3 TRP A 50 4.095 -2.322 1.076 1.00 0.00 C ATOM 818 CZ2 TRP A 50 5.026 -0.023 -0.280 1.00 0.00 C ATOM 819 CZ3 TRP A 50 3.225 -1.338 0.645 1.00 0.00 C ATOM 820 CH2 TRP A 50 3.693 -0.201 -0.027 1.00 0.00 C ATOM 0 H TRP A 50 6.808 -6.236 3.325 1.00 0.00 H new ATOM 0 HA TRP A 50 7.692 -3.645 3.606 1.00 0.00 H new ATOM 0 HB2 TRP A 50 7.500 -4.855 1.471 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.751 -4.835 1.587 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.718 -2.595 0.680 1.00 0.00 H new ATOM 0 HE1 TRP A 50 7.868 -0.407 -0.404 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.725 -3.196 1.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 5.384 0.854 -0.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 2.166 -1.447 0.829 1.00 0.00 H new ATOM 0 HH2 TRP A 50 2.988 0.550 -0.352 1.00 0.00 H new ATOM 831 N PHE A 51 4.414 -3.882 3.942 1.00 0.00 N ATOM 832 CA PHE A 51 3.233 -3.177 4.426 1.00 0.00 C ATOM 833 C PHE A 51 3.496 -2.548 5.790 1.00 0.00 C ATOM 834 O PHE A 51 2.930 -1.508 6.126 1.00 0.00 O ATOM 835 CB PHE A 51 2.043 -4.135 4.514 1.00 0.00 C ATOM 836 CG PHE A 51 1.237 -4.208 3.248 1.00 0.00 C ATOM 837 CD1 PHE A 51 0.187 -3.332 3.028 1.00 0.00 C ATOM 838 CD2 PHE A 51 1.532 -5.153 2.278 1.00 0.00 C ATOM 839 CE1 PHE A 51 -0.556 -3.398 1.864 1.00 0.00 C ATOM 840 CE2 PHE A 51 0.793 -5.223 1.112 1.00 0.00 C ATOM 841 CZ PHE A 51 -0.252 -4.344 0.905 1.00 0.00 C ATOM 0 H PHE A 51 4.244 -4.848 3.663 1.00 0.00 H new ATOM 0 HA PHE A 51 2.999 -2.382 3.718 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.407 -5.132 4.761 1.00 0.00 H new ATOM 0 HB3 PHE A 51 1.394 -3.821 5.331 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -0.054 -2.589 3.774 1.00 0.00 H new ATOM 0 HD2 PHE A 51 2.348 -5.842 2.435 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -1.373 -2.710 1.705 1.00 0.00 H new ATOM 0 HE2 PHE A 51 1.032 -5.964 0.364 1.00 0.00 H new ATOM 0 HZ PHE A 51 -0.831 -4.396 -0.005 1.00 0.00 H new ATOM 851 N GLY A 52 4.358 -3.188 6.575 1.00 0.00 N ATOM 852 CA GLY A 52 4.681 -2.677 7.894 1.00 0.00 C ATOM 853 C GLY A 52 5.465 -1.381 7.839 1.00 0.00 C ATOM 854 O GLY A 52 4.972 -0.331 8.252 1.00 0.00 O ATOM 0 H GLY A 52 4.838 -4.051 6.321 1.00 0.00 H new ATOM 0 HA2 GLY A 52 3.759 -2.517 8.454 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.259 -3.424 8.438 1.00 0.00 H new ATOM 858 N ASP A 53 6.689 -1.454 7.328 1.00 0.00 N ATOM 859 CA ASP A 53 7.543 -0.277 7.221 1.00 0.00 C ATOM 860 C ASP A 53 6.809 0.867 6.527 1.00 0.00 C ATOM 861 O ASP A 53 7.073 2.040 6.793 1.00 0.00 O ATOM 862 CB ASP A 53 8.822 -0.617 6.454 1.00 0.00 C ATOM 863 CG ASP A 53 10.003 0.225 6.895 1.00 0.00 C ATOM 864 OD1 ASP A 53 10.008 1.438 6.602 1.00 0.00 O ATOM 865 OD2 ASP A 53 10.923 -0.330 7.533 1.00 0.00 O ATOM 0 H ASP A 53 7.112 -2.315 6.982 1.00 0.00 H new ATOM 0 HA ASP A 53 7.806 0.043 8.229 1.00 0.00 H new ATOM 0 HB2 ASP A 53 9.058 -1.672 6.596 1.00 0.00 H new ATOM 0 HB3 ASP A 53 8.653 -0.470 5.387 1.00 0.00 H new ATOM 870 N THR A 54 5.886 0.517 5.636 1.00 0.00 N ATOM 871 CA THR A 54 5.116 1.513 4.903 1.00 0.00 C ATOM 872 C THR A 54 4.346 2.422 5.855 1.00 0.00 C ATOM 873 O THR A 54 4.341 3.642 5.695 1.00 0.00 O ATOM 874 CB THR A 54 4.123 0.850 3.929 1.00 0.00 C ATOM 875 OG1 THR A 54 4.792 -0.154 3.157 1.00 0.00 O ATOM 876 CG2 THR A 54 3.505 1.884 3.000 1.00 0.00 C ATOM 0 H THR A 54 5.654 -0.449 5.405 1.00 0.00 H new ATOM 0 HA THR A 54 5.830 2.108 4.334 1.00 0.00 H new ATOM 0 HB THR A 54 3.327 0.388 4.513 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.798 -0.999 3.654 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.808 1.393 2.322 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.973 2.631 3.589 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.291 2.370 2.423 1.00 0.00 H new ATOM 884 N ARG A 55 3.696 1.819 6.845 1.00 0.00 N ATOM 885 CA ARG A 55 2.922 2.575 7.822 1.00 0.00 C ATOM 886 C ARG A 55 3.811 3.558 8.577 1.00 0.00 C ATOM 887 O ARG A 55 3.430 4.706 8.808 1.00 0.00 O ATOM 888 CB ARG A 55 2.240 1.626 8.809 1.00 0.00 C ATOM 889 CG ARG A 55 0.917 1.071 8.306 1.00 0.00 C ATOM 890 CD ARG A 55 -0.038 0.782 9.453 1.00 0.00 C ATOM 891 NE ARG A 55 -0.373 1.989 10.205 1.00 0.00 N ATOM 892 CZ ARG A 55 -1.413 2.078 11.026 1.00 0.00 C ATOM 893 NH1 ARG A 55 -2.215 1.038 11.201 1.00 0.00 N ATOM 894 NH2 ARG A 55 -1.652 3.211 11.675 1.00 0.00 N ATOM 0 H ARG A 55 3.690 0.810 6.992 1.00 0.00 H new ATOM 0 HA ARG A 55 2.159 3.140 7.285 1.00 0.00 H new ATOM 0 HB2 ARG A 55 2.913 0.797 9.026 1.00 0.00 H new ATOM 0 HB3 ARG A 55 2.070 2.153 9.748 1.00 0.00 H new ATOM 0 HG2 ARG A 55 0.459 1.784 7.621 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.096 0.156 7.741 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -0.951 0.335 9.060 1.00 0.00 H new ATOM 0 HD3 ARG A 55 0.412 0.050 10.124 1.00 0.00 H new ATOM 0 HE ARG A 55 0.225 2.808 10.093 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -2.035 0.166 10.704 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -3.013 1.110 11.832 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -1.037 4.014 11.543 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -2.451 3.279 12.305 1.00 0.00 H new ATOM 908 N TYR A 56 4.998 3.100 8.961 1.00 0.00 N ATOM 909 CA TYR A 56 5.941 3.938 9.693 1.00 0.00 C ATOM 910 C TYR A 56 6.155 5.269 8.978 1.00 0.00 C ATOM 911 O TYR A 56 5.787 6.326 9.489 1.00 0.00 O ATOM 912 CB TYR A 56 7.278 3.213 9.857 1.00 0.00 C ATOM 913 CG TYR A 56 8.181 3.839 10.895 1.00 0.00 C ATOM 914 CD1 TYR A 56 8.585 5.164 10.786 1.00 0.00 C ATOM 915 CD2 TYR A 56 8.633 3.105 11.985 1.00 0.00 C ATOM 916 CE1 TYR A 56 9.411 5.739 11.732 1.00 0.00 C ATOM 917 CE2 TYR A 56 9.458 3.672 12.937 1.00 0.00 C ATOM 918 CZ TYR A 56 9.844 4.990 12.805 1.00 0.00 C ATOM 919 OH TYR A 56 10.668 5.559 13.750 1.00 0.00 O ATOM 0 H TYR A 56 5.330 2.153 8.777 1.00 0.00 H new ATOM 0 HA TYR A 56 5.521 4.139 10.679 1.00 0.00 H new ATOM 0 HB2 TYR A 56 7.088 2.175 10.131 1.00 0.00 H new ATOM 0 HB3 TYR A 56 7.795 3.200 8.898 1.00 0.00 H new ATOM 0 HD1 TYR A 56 8.247 5.754 9.947 1.00 0.00 H new ATOM 0 HD2 TYR A 56 8.334 2.073 12.090 1.00 0.00 H new ATOM 0 HE1 TYR A 56 9.716 6.770 11.631 1.00 0.00 H new ATOM 0 HE2 TYR A 56 9.799 3.088 13.779 1.00 0.00 H new ATOM 0 HH TYR A 56 10.880 4.897 14.440 1.00 0.00 H new ATOM 929 N ALA A 57 6.753 5.207 7.793 1.00 0.00 N ATOM 930 CA ALA A 57 7.014 6.406 7.006 1.00 0.00 C ATOM 931 C ALA A 57 5.768 7.279 6.905 1.00 0.00 C ATOM 932 O ALA A 57 5.824 8.488 7.135 1.00 0.00 O ATOM 933 CB ALA A 57 7.511 6.029 5.618 1.00 0.00 C ATOM 0 H ALA A 57 7.066 4.340 7.357 1.00 0.00 H new ATOM 0 HA ALA A 57 7.788 6.982 7.513 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.702 6.934 5.042 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.433 5.453 5.705 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.755 5.429 5.111 1.00 0.00 H new ATOM 939 N LEU A 58 4.644 6.660 6.560 1.00 0.00 N ATOM 940 CA LEU A 58 3.383 7.382 6.428 1.00 0.00 C ATOM 941 C LEU A 58 3.069 8.166 7.698 1.00 0.00 C ATOM 942 O LEU A 58 2.902 9.385 7.662 1.00 0.00 O ATOM 943 CB LEU A 58 2.245 6.407 6.122 1.00 0.00 C ATOM 944 CG LEU A 58 0.828 6.957 6.284 1.00 0.00 C ATOM 945 CD1 LEU A 58 0.414 7.740 5.047 1.00 0.00 C ATOM 946 CD2 LEU A 58 -0.155 5.828 6.556 1.00 0.00 C ATOM 0 H LEU A 58 4.580 5.661 6.367 1.00 0.00 H new ATOM 0 HA LEU A 58 3.481 8.088 5.603 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.361 6.054 5.097 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.353 5.539 6.772 1.00 0.00 H new ATOM 0 HG LEU A 58 0.818 7.634 7.138 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.597 8.124 5.181 1.00 0.00 H new ATOM 0 HD12 LEU A 58 1.101 8.573 4.897 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.441 7.085 4.176 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.158 6.238 6.669 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.142 5.125 5.723 1.00 0.00 H new ATOM 0 HD23 LEU A 58 0.130 5.310 7.472 1.00 0.00 H new ATOM 958 N LYS A 59 2.991 7.458 8.820 1.00 0.00 N ATOM 959 CA LYS A 59 2.701 8.087 10.103 1.00 0.00 C ATOM 960 C LYS A 59 3.551 9.338 10.301 1.00 0.00 C ATOM 961 O LYS A 59 3.061 10.366 10.769 1.00 0.00 O ATOM 962 CB LYS A 59 2.951 7.101 11.246 1.00 0.00 C ATOM 963 CG LYS A 59 2.870 7.734 12.624 1.00 0.00 C ATOM 964 CD LYS A 59 4.222 8.257 13.078 1.00 0.00 C ATOM 965 CE LYS A 59 4.202 8.654 14.546 1.00 0.00 C ATOM 966 NZ LYS A 59 3.285 9.800 14.798 1.00 0.00 N ATOM 0 H LYS A 59 3.125 6.448 8.866 1.00 0.00 H new ATOM 0 HA LYS A 59 1.651 8.379 10.107 1.00 0.00 H new ATOM 0 HB2 LYS A 59 2.222 6.293 11.183 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.936 6.652 11.119 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.149 8.552 12.608 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.503 7.000 13.342 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.982 7.492 12.917 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.503 9.118 12.471 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.891 7.801 15.149 1.00 0.00 H new ATOM 0 HE3 LYS A 59 5.210 8.919 14.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.325 10.062 15.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.576 10.612 14.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.312 9.527 14.550 1.00 0.00 H new ATOM 980 N HIS A 60 4.827 9.243 9.941 1.00 0.00 N ATOM 981 CA HIS A 60 5.745 10.368 10.077 1.00 0.00 C ATOM 982 C HIS A 60 5.496 11.408 8.989 1.00 0.00 C ATOM 983 O HIS A 60 5.777 12.592 9.171 1.00 0.00 O ATOM 984 CB HIS A 60 7.194 9.883 10.013 1.00 0.00 C ATOM 985 CG HIS A 60 7.630 9.136 11.236 1.00 0.00 C ATOM 986 ND1 HIS A 60 8.689 9.536 12.024 1.00 0.00 N ATOM 987 CD2 HIS A 60 7.143 8.010 11.806 1.00 0.00 C ATOM 988 CE1 HIS A 60 8.835 8.686 13.025 1.00 0.00 C ATOM 989 NE2 HIS A 60 7.909 7.751 12.916 1.00 0.00 N ATOM 0 H HIS A 60 5.248 8.399 9.553 1.00 0.00 H new ATOM 0 HA HIS A 60 5.568 10.833 11.047 1.00 0.00 H new ATOM 0 HB2 HIS A 60 7.315 9.239 9.142 1.00 0.00 H new ATOM 0 HB3 HIS A 60 7.850 10.742 9.869 1.00 0.00 H new ATOM 0 HD2 HIS A 60 6.307 7.424 11.454 1.00 0.00 H new ATOM 0 HE1 HIS A 60 9.584 8.746 13.800 1.00 0.00 H new ATOM 0 HE2 HIS A 60 7.783 6.964 13.553 1.00 0.00 H new ATOM 998 N GLY A 61 4.968 10.957 7.855 1.00 0.00 N ATOM 999 CA GLY A 61 4.691 11.860 6.754 1.00 0.00 C ATOM 1000 C GLY A 61 5.765 11.819 5.686 1.00 0.00 C ATOM 1001 O GLY A 61 6.097 12.844 5.091 1.00 0.00 O ATOM 0 H GLY A 61 4.727 9.981 7.680 1.00 0.00 H new ATOM 0 HA2 GLY A 61 3.730 11.601 6.309 1.00 0.00 H new ATOM 0 HA3 GLY A 61 4.602 12.877 7.136 1.00 0.00 H new ATOM 1005 N GLN A 62 6.311 10.632 5.443 1.00 0.00 N ATOM 1006 CA GLN A 62 7.356 10.462 4.441 1.00 0.00 C ATOM 1007 C GLN A 62 6.757 10.107 3.084 1.00 0.00 C ATOM 1008 O GLN A 62 7.166 10.641 2.053 1.00 0.00 O ATOM 1009 CB GLN A 62 8.340 9.375 4.878 1.00 0.00 C ATOM 1010 CG GLN A 62 9.337 9.843 5.926 1.00 0.00 C ATOM 1011 CD GLN A 62 9.894 11.221 5.628 1.00 0.00 C ATOM 1012 OE1 GLN A 62 10.555 11.429 4.609 1.00 0.00 O ATOM 1013 NE2 GLN A 62 9.630 12.171 6.516 1.00 0.00 N ATOM 0 H GLN A 62 6.047 9.774 5.927 1.00 0.00 H new ATOM 0 HA GLN A 62 7.890 11.408 4.346 1.00 0.00 H new ATOM 0 HB2 GLN A 62 7.780 8.528 5.274 1.00 0.00 H new ATOM 0 HB3 GLN A 62 8.885 9.017 4.004 1.00 0.00 H new ATOM 0 HG2 GLN A 62 8.853 9.854 6.903 1.00 0.00 H new ATOM 0 HG3 GLN A 62 10.158 9.129 5.985 1.00 0.00 H new ATOM 0 HE21 GLN A 62 9.078 11.954 7.346 1.00 0.00 H new ATOM 0 HE22 GLN A 62 9.979 13.118 6.368 1.00 0.00 H new ATOM 1022 N LEU A 63 5.785 9.200 3.092 1.00 0.00 N ATOM 1023 CA LEU A 63 5.129 8.773 1.861 1.00 0.00 C ATOM 1024 C LEU A 63 4.760 9.973 0.995 1.00 0.00 C ATOM 1025 O LEU A 63 3.939 10.804 1.383 1.00 0.00 O ATOM 1026 CB LEU A 63 3.875 7.959 2.185 1.00 0.00 C ATOM 1027 CG LEU A 63 4.073 6.449 2.329 1.00 0.00 C ATOM 1028 CD1 LEU A 63 5.149 6.148 3.360 1.00 0.00 C ATOM 1029 CD2 LEU A 63 2.763 5.773 2.708 1.00 0.00 C ATOM 0 H LEU A 63 5.435 8.747 3.936 1.00 0.00 H new ATOM 0 HA LEU A 63 5.827 8.148 1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.449 8.339 3.113 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.139 8.136 1.401 1.00 0.00 H new ATOM 0 HG LEU A 63 4.399 6.051 1.368 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.276 5.069 3.449 1.00 0.00 H new ATOM 0 HD12 LEU A 63 6.090 6.600 3.046 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.853 6.559 4.325 1.00 0.00 H new ATOM 0 HD21 LEU A 63 2.923 4.699 2.806 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.407 6.175 3.657 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.020 5.960 1.933 1.00 0.00 H new ATOM 1041 N LYS A 64 5.370 10.056 -0.182 1.00 0.00 N ATOM 1042 CA LYS A 64 5.105 11.152 -1.107 1.00 0.00 C ATOM 1043 C LYS A 64 3.895 10.843 -1.983 1.00 0.00 C ATOM 1044 O LYS A 64 3.327 11.737 -2.610 1.00 0.00 O ATOM 1045 CB LYS A 64 6.331 11.414 -1.985 1.00 0.00 C ATOM 1046 CG LYS A 64 6.753 10.213 -2.813 1.00 0.00 C ATOM 1047 CD LYS A 64 6.056 10.194 -4.163 1.00 0.00 C ATOM 1048 CE LYS A 64 6.640 11.232 -5.108 1.00 0.00 C ATOM 1049 NZ LYS A 64 6.082 11.108 -6.483 1.00 0.00 N ATOM 0 H LYS A 64 6.052 9.377 -0.519 1.00 0.00 H new ATOM 0 HA LYS A 64 4.889 12.045 -0.521 1.00 0.00 H new ATOM 0 HB2 LYS A 64 6.118 12.249 -2.653 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.164 11.718 -1.351 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.833 10.233 -2.960 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.522 9.296 -2.270 1.00 0.00 H new ATOM 0 HD2 LYS A 64 6.149 9.203 -4.607 1.00 0.00 H new ATOM 0 HD3 LYS A 64 4.991 10.383 -4.026 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.435 12.230 -4.722 1.00 0.00 H new ATOM 0 HE3 LYS A 64 7.724 11.121 -5.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 6.506 11.833 -7.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 6.299 10.164 -6.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 5.051 11.240 -6.452 1.00 0.00 H new ATOM 1063 N TRP A 65 3.506 9.574 -2.020 1.00 0.00 N ATOM 1064 CA TRP A 65 2.362 9.149 -2.819 1.00 0.00 C ATOM 1065 C TRP A 65 1.087 9.143 -1.984 1.00 0.00 C ATOM 1066 O TRP A 65 0.015 9.507 -2.468 1.00 0.00 O ATOM 1067 CB TRP A 65 2.611 7.757 -3.402 1.00 0.00 C ATOM 1068 CG TRP A 65 3.330 6.838 -2.462 1.00 0.00 C ATOM 1069 CD1 TRP A 65 4.673 6.809 -2.210 1.00 0.00 C ATOM 1070 CD2 TRP A 65 2.746 5.815 -1.649 1.00 0.00 C ATOM 1071 NE1 TRP A 65 4.958 5.830 -1.290 1.00 0.00 N ATOM 1072 CE2 TRP A 65 3.793 5.206 -0.929 1.00 0.00 C ATOM 1073 CE3 TRP A 65 1.441 5.355 -1.457 1.00 0.00 C ATOM 1074 CZ2 TRP A 65 3.572 4.161 -0.035 1.00 0.00 C ATOM 1075 CZ3 TRP A 65 1.223 4.318 -0.569 1.00 0.00 C ATOM 1076 CH2 TRP A 65 2.284 3.731 0.133 1.00 0.00 C ATOM 0 H TRP A 65 3.965 8.822 -1.507 1.00 0.00 H new ATOM 0 HA TRP A 65 2.236 9.860 -3.635 1.00 0.00 H new ATOM 0 HB2 TRP A 65 1.655 7.310 -3.676 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.192 7.854 -4.319 1.00 0.00 H new ATOM 0 HD1 TRP A 65 5.403 7.460 -2.667 1.00 0.00 H new ATOM 0 HE1 TRP A 65 5.887 5.604 -0.933 1.00 0.00 H new ATOM 0 HE3 TRP A 65 0.617 5.802 -1.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.388 3.706 0.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 0.218 3.954 -0.414 1.00 0.00 H new ATOM 0 HH2 TRP A 65 2.081 2.923 0.820 1.00 0.00 H new ATOM 1087 N PHE A 66 1.209 8.728 -0.728 1.00 0.00 N ATOM 1088 CA PHE A 66 0.065 8.675 0.175 1.00 0.00 C ATOM 1089 C PHE A 66 -0.341 10.076 0.622 1.00 0.00 C ATOM 1090 O PHE A 66 0.446 10.796 1.236 1.00 0.00 O ATOM 1091 CB PHE A 66 0.391 7.813 1.396 1.00 0.00 C ATOM 1092 CG PHE A 66 -0.811 7.135 1.989 1.00 0.00 C ATOM 1093 CD1 PHE A 66 -2.002 7.823 2.151 1.00 0.00 C ATOM 1094 CD2 PHE A 66 -0.749 5.809 2.386 1.00 0.00 C ATOM 1095 CE1 PHE A 66 -3.110 7.203 2.696 1.00 0.00 C ATOM 1096 CE2 PHE A 66 -1.853 5.182 2.932 1.00 0.00 C ATOM 1097 CZ PHE A 66 -3.035 5.880 3.088 1.00 0.00 C ATOM 0 H PHE A 66 2.089 8.423 -0.312 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.770 8.228 -0.364 1.00 0.00 H new ATOM 0 HB2 PHE A 66 1.122 7.056 1.112 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.859 8.437 2.157 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -2.066 8.858 1.847 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.173 5.259 2.267 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -4.033 7.751 2.815 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -1.792 4.148 3.236 1.00 0.00 H new ATOM 0 HZ PHE A 66 -3.899 5.393 3.516 1.00 0.00 H new