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 56 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 60 HIS : no HD1:sc= -8.9! C(o=-8.9!,f=-8.7!) USER MOD Set 2.1: A 11 THR OG1 : rot 180:sc= -0.348 USER MOD Set 2.2: A 14 GLN : amide:sc= -1.45! K(o=-1.8!,f=-0.71) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -166:sc=-0.00157 (180deg=-0.327) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.128 X(o=-0.13,f=0) USER MOD Single : A 25 CYS SG : rot -104:sc= 1.22 USER MOD Single : A 26 GLN : amide:sc= -0.309 X(o=-0.31,f=-0.18) USER MOD Single : A 33 TYR OH : rot 126:sc= 0.264 USER MOD Single : A 34 GLN : amide:sc= -0.0841 K(o=-0.084,f=-0.79) USER MOD Single : A 35 LYS NZ :NH3+ -163:sc= -0.0117 (180deg=-0.169) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 THR OG1 : rot -70:sc= 1.09 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 54 THR OG1 : rot -161:sc= 1.46 USER MOD Single : A 59 LYS NZ :NH3+ 153:sc= -0.145 (180deg=-0.61) USER MOD Single : A 62 GLN : amide:sc= -0.571 X(o=-0.57,f=-0.57) USER MOD Single : A 64 LYS NZ :NH3+ 160:sc= -0.054 (180deg=-0.389) USER MOD ----------------------------------------------------------------- ATOM 134 N THR A 11 12.023 -3.186 -7.223 1.00 0.00 N ATOM 135 CA THR A 11 12.150 -2.330 -8.396 1.00 0.00 C ATOM 136 C THR A 11 10.983 -1.354 -8.492 1.00 0.00 C ATOM 137 O THR A 11 9.845 -1.696 -8.170 1.00 0.00 O ATOM 138 CB THR A 11 12.219 -3.160 -9.692 1.00 0.00 C ATOM 139 OG1 THR A 11 10.962 -3.805 -9.928 1.00 0.00 O ATOM 140 CG2 THR A 11 13.322 -4.204 -9.608 1.00 0.00 C ATOM 0 HA THR A 11 13.079 -1.771 -8.282 1.00 0.00 H new ATOM 0 HB THR A 11 12.442 -2.485 -10.518 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.013 -4.330 -10.754 1.00 0.00 H new ATOM 0 HG21 THR A 11 13.351 -4.778 -10.534 1.00 0.00 H new ATOM 0 HG22 THR A 11 14.281 -3.709 -9.457 1.00 0.00 H new ATOM 0 HG23 THR A 11 13.125 -4.875 -8.772 1.00 0.00 H new ATOM 148 N LYS A 12 11.272 -0.136 -8.939 1.00 0.00 N ATOM 149 CA LYS A 12 10.247 0.891 -9.080 1.00 0.00 C ATOM 150 C LYS A 12 8.931 0.284 -9.556 1.00 0.00 C ATOM 151 O LYS A 12 7.860 0.642 -9.067 1.00 0.00 O ATOM 152 CB LYS A 12 10.709 1.969 -10.063 1.00 0.00 C ATOM 153 CG LYS A 12 9.805 3.189 -10.097 1.00 0.00 C ATOM 154 CD LYS A 12 9.920 3.932 -11.417 1.00 0.00 C ATOM 155 CE LYS A 12 8.923 3.410 -12.440 1.00 0.00 C ATOM 156 NZ LYS A 12 7.582 4.037 -12.278 1.00 0.00 N ATOM 0 H LYS A 12 12.209 0.164 -9.210 1.00 0.00 H new ATOM 0 HA LYS A 12 10.085 1.345 -8.102 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.719 2.283 -9.797 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.762 1.538 -11.063 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.771 2.881 -9.941 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.066 3.859 -9.278 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.750 4.996 -11.253 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.932 3.827 -11.808 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.297 3.607 -13.445 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.833 2.328 -12.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.931 3.655 -12.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.213 3.828 -11.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.663 5.067 -12.399 1.00 0.00 H new ATOM 170 N GLU A 13 9.020 -0.637 -10.511 1.00 0.00 N ATOM 171 CA GLU A 13 7.835 -1.293 -11.051 1.00 0.00 C ATOM 172 C GLU A 13 7.083 -2.045 -9.956 1.00 0.00 C ATOM 173 O GLU A 13 5.944 -1.711 -9.632 1.00 0.00 O ATOM 174 CB GLU A 13 8.226 -2.259 -12.171 1.00 0.00 C ATOM 175 CG GLU A 13 8.323 -1.600 -13.537 1.00 0.00 C ATOM 176 CD GLU A 13 8.671 -2.584 -14.637 1.00 0.00 C ATOM 177 OE1 GLU A 13 8.297 -3.769 -14.513 1.00 0.00 O ATOM 178 OE2 GLU A 13 9.317 -2.169 -15.621 1.00 0.00 O ATOM 0 H GLU A 13 9.899 -0.945 -10.926 1.00 0.00 H new ATOM 0 HA GLU A 13 7.178 -0.524 -11.457 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.186 -2.715 -11.928 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.493 -3.065 -12.217 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.374 -1.119 -13.772 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.079 -0.815 -13.505 1.00 0.00 H new ATOM 185 N GLN A 14 7.729 -3.060 -9.392 1.00 0.00 N ATOM 186 CA GLN A 14 7.121 -3.860 -8.336 1.00 0.00 C ATOM 187 C GLN A 14 6.529 -2.967 -7.250 1.00 0.00 C ATOM 188 O GLN A 14 5.350 -3.078 -6.914 1.00 0.00 O ATOM 189 CB GLN A 14 8.154 -4.809 -7.726 1.00 0.00 C ATOM 190 CG GLN A 14 8.780 -5.757 -8.736 1.00 0.00 C ATOM 191 CD GLN A 14 9.997 -6.474 -8.187 1.00 0.00 C ATOM 192 OE1 GLN A 14 10.967 -5.842 -7.766 1.00 0.00 O ATOM 193 NE2 GLN A 14 9.954 -7.801 -8.189 1.00 0.00 N ATOM 0 H GLN A 14 8.673 -3.348 -9.649 1.00 0.00 H new ATOM 0 HA GLN A 14 6.316 -4.447 -8.777 1.00 0.00 H new ATOM 0 HB2 GLN A 14 8.942 -4.221 -7.255 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.678 -5.393 -6.938 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.038 -6.493 -9.046 1.00 0.00 H new ATOM 0 HG3 GLN A 14 9.064 -5.197 -9.627 1.00 0.00 H new ATOM 0 HE21 GLN A 14 9.130 -8.284 -8.547 1.00 0.00 H new ATOM 0 HE22 GLN A 14 10.745 -8.337 -7.832 1.00 0.00 H new ATOM 202 N LEU A 15 7.356 -2.083 -6.703 1.00 0.00 N ATOM 203 CA LEU A 15 6.915 -1.170 -5.653 1.00 0.00 C ATOM 204 C LEU A 15 5.670 -0.404 -6.086 1.00 0.00 C ATOM 205 O LEU A 15 4.751 -0.196 -5.295 1.00 0.00 O ATOM 206 CB LEU A 15 8.035 -0.189 -5.300 1.00 0.00 C ATOM 207 CG LEU A 15 9.000 -0.639 -4.203 1.00 0.00 C ATOM 208 CD1 LEU A 15 9.867 0.524 -3.745 1.00 0.00 C ATOM 209 CD2 LEU A 15 8.235 -1.232 -3.029 1.00 0.00 C ATOM 0 H LEU A 15 8.335 -1.979 -6.969 1.00 0.00 H new ATOM 0 HA LEU A 15 6.667 -1.761 -4.771 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.611 0.013 -6.203 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.582 0.754 -4.993 1.00 0.00 H new ATOM 0 HG LEU A 15 9.651 -1.411 -4.613 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.548 0.185 -2.964 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.443 0.903 -4.589 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.232 1.319 -3.353 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.938 -1.547 -2.258 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.559 -0.482 -2.619 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.659 -2.093 -3.368 1.00 0.00 H new ATOM 221 N ALA A 16 5.646 0.012 -7.348 1.00 0.00 N ATOM 222 CA ALA A 16 4.511 0.752 -7.888 1.00 0.00 C ATOM 223 C ALA A 16 3.207 -0.008 -7.669 1.00 0.00 C ATOM 224 O ALA A 16 2.189 0.580 -7.305 1.00 0.00 O ATOM 225 CB ALA A 16 4.720 1.032 -9.368 1.00 0.00 C ATOM 0 H ALA A 16 6.400 -0.151 -8.016 1.00 0.00 H new ATOM 0 HA ALA A 16 4.441 1.701 -7.357 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.865 1.585 -9.758 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.626 1.623 -9.502 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.819 0.089 -9.906 1.00 0.00 H new ATOM 231 N ILE A 17 3.245 -1.317 -7.895 1.00 0.00 N ATOM 232 CA ILE A 17 2.066 -2.156 -7.722 1.00 0.00 C ATOM 233 C ILE A 17 1.637 -2.207 -6.260 1.00 0.00 C ATOM 234 O ILE A 17 0.456 -2.378 -5.953 1.00 0.00 O ATOM 235 CB ILE A 17 2.318 -3.591 -8.222 1.00 0.00 C ATOM 236 CG1 ILE A 17 2.448 -3.608 -9.746 1.00 0.00 C ATOM 237 CG2 ILE A 17 1.196 -4.514 -7.770 1.00 0.00 C ATOM 238 CD1 ILE A 17 3.346 -4.711 -10.264 1.00 0.00 C ATOM 0 H ILE A 17 4.079 -1.819 -8.198 1.00 0.00 H new ATOM 0 HA ILE A 17 1.270 -1.707 -8.316 1.00 0.00 H new ATOM 0 HB ILE A 17 3.253 -3.951 -7.793 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.457 -3.721 -10.186 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.838 -2.646 -10.080 1.00 0.00 H new ATOM 0 HG21 ILE A 17 1.388 -5.524 -8.131 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.147 -4.521 -6.681 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.248 -4.159 -8.174 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.391 -4.662 -11.352 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.348 -4.588 -9.853 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.946 -5.678 -9.960 1.00 0.00 H new ATOM 250 N LEU A 18 2.603 -2.056 -5.360 1.00 0.00 N ATOM 251 CA LEU A 18 2.325 -2.083 -3.928 1.00 0.00 C ATOM 252 C LEU A 18 1.724 -0.759 -3.465 1.00 0.00 C ATOM 253 O LEU A 18 0.653 -0.729 -2.858 1.00 0.00 O ATOM 254 CB LEU A 18 3.607 -2.375 -3.146 1.00 0.00 C ATOM 255 CG LEU A 18 3.914 -3.851 -2.889 1.00 0.00 C ATOM 256 CD1 LEU A 18 5.336 -4.019 -2.377 1.00 0.00 C ATOM 257 CD2 LEU A 18 2.917 -4.439 -1.901 1.00 0.00 C ATOM 0 H LEU A 18 3.585 -1.914 -5.596 1.00 0.00 H new ATOM 0 HA LEU A 18 1.601 -2.876 -3.738 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.447 -1.939 -3.687 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.547 -1.864 -2.185 1.00 0.00 H new ATOM 0 HG LEU A 18 3.823 -4.391 -3.832 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.536 -5.076 -2.200 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.037 -3.636 -3.118 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.455 -3.466 -1.445 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.151 -5.490 -1.730 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.976 -3.896 -0.958 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.909 -4.353 -2.307 1.00 0.00 H new ATOM 269 N LYS A 19 2.420 0.335 -3.758 1.00 0.00 N ATOM 270 CA LYS A 19 1.954 1.663 -3.375 1.00 0.00 C ATOM 271 C LYS A 19 0.453 1.800 -3.606 1.00 0.00 C ATOM 272 O LYS A 19 -0.252 2.426 -2.814 1.00 0.00 O ATOM 273 CB LYS A 19 2.704 2.736 -4.168 1.00 0.00 C ATOM 274 CG LYS A 19 4.166 2.869 -3.780 1.00 0.00 C ATOM 275 CD LYS A 19 4.800 4.100 -4.405 1.00 0.00 C ATOM 276 CE LYS A 19 6.317 4.050 -4.320 1.00 0.00 C ATOM 277 NZ LYS A 19 6.915 3.329 -5.478 1.00 0.00 N ATOM 0 H LYS A 19 3.308 0.328 -4.259 1.00 0.00 H new ATOM 0 HA LYS A 19 2.153 1.799 -2.312 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.639 2.502 -5.231 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.209 3.696 -4.022 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.251 2.926 -2.695 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.710 1.979 -4.096 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.495 4.177 -5.449 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.436 4.994 -3.900 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.712 5.065 -4.281 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.613 3.557 -3.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.910 3.108 -5.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.392 2.446 -5.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.861 3.929 -6.326 1.00 0.00 H new ATOM 291 N SER A 20 -0.030 1.211 -4.695 1.00 0.00 N ATOM 292 CA SER A 20 -1.448 1.271 -5.031 1.00 0.00 C ATOM 293 C SER A 20 -2.273 0.439 -4.054 1.00 0.00 C ATOM 294 O SER A 20 -3.381 0.822 -3.677 1.00 0.00 O ATOM 295 CB SER A 20 -1.676 0.774 -6.460 1.00 0.00 C ATOM 296 OG SER A 20 -3.024 0.960 -6.856 1.00 0.00 O ATOM 0 H SER A 20 0.539 0.687 -5.360 1.00 0.00 H new ATOM 0 HA SER A 20 -1.770 2.310 -4.959 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.016 1.308 -7.144 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.417 -0.283 -6.527 1.00 0.00 H new ATOM 0 HG SER A 20 -3.143 0.636 -7.773 1.00 0.00 H new ATOM 302 N PHE A 21 -1.725 -0.701 -3.648 1.00 0.00 N ATOM 303 CA PHE A 21 -2.410 -1.588 -2.715 1.00 0.00 C ATOM 304 C PHE A 21 -2.500 -0.956 -1.329 1.00 0.00 C ATOM 305 O PHE A 21 -3.573 -0.901 -0.728 1.00 0.00 O ATOM 306 CB PHE A 21 -1.682 -2.932 -2.628 1.00 0.00 C ATOM 307 CG PHE A 21 -2.588 -4.084 -2.298 1.00 0.00 C ATOM 308 CD1 PHE A 21 -3.006 -4.302 -0.995 1.00 0.00 C ATOM 309 CD2 PHE A 21 -3.021 -4.949 -3.290 1.00 0.00 C ATOM 310 CE1 PHE A 21 -3.839 -5.361 -0.688 1.00 0.00 C ATOM 311 CE2 PHE A 21 -3.854 -6.009 -2.989 1.00 0.00 C ATOM 312 CZ PHE A 21 -4.263 -6.216 -1.686 1.00 0.00 C ATOM 0 H PHE A 21 -0.809 -1.033 -3.950 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.421 -1.753 -3.086 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.187 -3.130 -3.579 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.902 -2.865 -1.870 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.677 -3.637 -0.210 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.704 -4.793 -4.310 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.158 -5.520 0.331 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.185 -6.675 -3.772 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.913 -7.045 -1.448 1.00 0.00 H new ATOM 322 N PHE A 22 -1.365 -0.481 -0.827 1.00 0.00 N ATOM 323 CA PHE A 22 -1.314 0.147 0.488 1.00 0.00 C ATOM 324 C PHE A 22 -2.420 1.187 0.638 1.00 0.00 C ATOM 325 O PHE A 22 -3.114 1.230 1.655 1.00 0.00 O ATOM 326 CB PHE A 22 0.051 0.802 0.712 1.00 0.00 C ATOM 327 CG PHE A 22 0.246 1.320 2.108 1.00 0.00 C ATOM 328 CD1 PHE A 22 0.340 0.445 3.179 1.00 0.00 C ATOM 329 CD2 PHE A 22 0.335 2.681 2.350 1.00 0.00 C ATOM 330 CE1 PHE A 22 0.518 0.919 4.464 1.00 0.00 C ATOM 331 CE2 PHE A 22 0.514 3.161 3.634 1.00 0.00 C ATOM 332 CZ PHE A 22 0.607 2.279 4.692 1.00 0.00 C ATOM 0 H PHE A 22 -0.468 -0.519 -1.311 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.465 -0.629 1.239 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.834 0.077 0.490 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.170 1.625 0.008 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.273 -0.619 3.007 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.264 3.375 1.526 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.588 0.227 5.290 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.581 4.225 3.809 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.749 2.651 5.696 1.00 0.00 H new ATOM 342 N LEU A 23 -2.580 2.023 -0.381 1.00 0.00 N ATOM 343 CA LEU A 23 -3.601 3.064 -0.365 1.00 0.00 C ATOM 344 C LEU A 23 -4.993 2.459 -0.212 1.00 0.00 C ATOM 345 O LEU A 23 -5.754 2.845 0.675 1.00 0.00 O ATOM 346 CB LEU A 23 -3.532 3.895 -1.647 1.00 0.00 C ATOM 347 CG LEU A 23 -2.172 4.512 -1.974 1.00 0.00 C ATOM 348 CD1 LEU A 23 -1.993 4.643 -3.479 1.00 0.00 C ATOM 349 CD2 LEU A 23 -2.024 5.867 -1.298 1.00 0.00 C ATOM 0 H LEU A 23 -2.015 2.000 -1.230 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.410 3.712 0.491 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.832 3.263 -2.483 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.265 4.698 -1.576 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.394 3.851 -1.592 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.019 5.084 -3.693 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.054 3.657 -3.940 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.778 5.282 -3.884 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.050 6.291 -1.542 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.809 6.536 -1.649 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.107 5.746 -0.218 1.00 0.00 H new ATOM 361 N GLN A 24 -5.317 1.507 -1.081 1.00 0.00 N ATOM 362 CA GLN A 24 -6.617 0.847 -1.041 1.00 0.00 C ATOM 363 C GLN A 24 -6.833 0.150 0.298 1.00 0.00 C ATOM 364 O GLN A 24 -7.955 0.085 0.801 1.00 0.00 O ATOM 365 CB GLN A 24 -6.734 -0.165 -2.182 1.00 0.00 C ATOM 366 CG GLN A 24 -6.694 0.468 -3.563 1.00 0.00 C ATOM 367 CD GLN A 24 -8.021 1.083 -3.962 1.00 0.00 C ATOM 368 OE1 GLN A 24 -8.820 0.464 -4.665 1.00 0.00 O ATOM 369 NE2 GLN A 24 -8.264 2.309 -3.513 1.00 0.00 N ATOM 0 H GLN A 24 -4.698 1.176 -1.821 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.387 1.609 -1.161 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.923 -0.888 -2.099 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.667 -0.718 -2.072 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.921 1.236 -3.584 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.413 -0.287 -4.297 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.574 2.786 -2.933 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.141 2.774 -3.748 1.00 0.00 H new ATOM 378 N CYS A 25 -5.752 -0.371 0.869 1.00 0.00 N ATOM 379 CA CYS A 25 -5.823 -1.065 2.150 1.00 0.00 C ATOM 380 C CYS A 25 -4.460 -1.087 2.832 1.00 0.00 C ATOM 381 O CYS A 25 -3.543 -1.775 2.385 1.00 0.00 O ATOM 382 CB CYS A 25 -6.331 -2.494 1.951 1.00 0.00 C ATOM 383 SG CYS A 25 -7.249 -3.154 3.362 1.00 0.00 S ATOM 0 H CYS A 25 -4.816 -0.326 0.465 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.520 -0.525 2.790 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.972 -2.521 1.070 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.481 -3.145 1.747 1.00 0.00 H new ATOM 0 HG CYS A 25 -6.502 -3.999 4.009 1.00 0.00 H new ATOM 389 N GLN A 26 -4.335 -0.330 3.917 1.00 0.00 N ATOM 390 CA GLN A 26 -3.082 -0.261 4.660 1.00 0.00 C ATOM 391 C GLN A 26 -2.644 -1.648 5.118 1.00 0.00 C ATOM 392 O GLN A 26 -1.457 -1.896 5.332 1.00 0.00 O ATOM 393 CB GLN A 26 -3.231 0.664 5.869 1.00 0.00 C ATOM 394 CG GLN A 26 -3.293 2.138 5.503 1.00 0.00 C ATOM 395 CD GLN A 26 -4.703 2.609 5.208 1.00 0.00 C ATOM 396 OE1 GLN A 26 -5.458 2.952 6.118 1.00 0.00 O ATOM 397 NE2 GLN A 26 -5.067 2.627 3.931 1.00 0.00 N ATOM 0 H GLN A 26 -5.086 0.244 4.301 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.317 0.141 3.996 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.137 0.395 6.413 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.392 0.501 6.546 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.881 2.729 6.321 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.664 2.318 4.631 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.409 2.334 3.209 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.005 2.934 3.672 1.00 0.00 H new ATOM 406 N TRP A 27 -3.609 -2.549 5.267 1.00 0.00 N ATOM 407 CA TRP A 27 -3.323 -3.911 5.701 1.00 0.00 C ATOM 408 C TRP A 27 -3.875 -4.926 4.706 1.00 0.00 C ATOM 409 O TRP A 27 -5.005 -4.797 4.236 1.00 0.00 O ATOM 410 CB TRP A 27 -3.916 -4.163 7.087 1.00 0.00 C ATOM 411 CG TRP A 27 -3.530 -3.124 8.096 1.00 0.00 C ATOM 412 CD1 TRP A 27 -3.937 -1.821 8.127 1.00 0.00 C ATOM 413 CD2 TRP A 27 -2.660 -3.301 9.219 1.00 0.00 C ATOM 414 NE1 TRP A 27 -3.371 -1.177 9.201 1.00 0.00 N ATOM 415 CE2 TRP A 27 -2.584 -2.064 9.887 1.00 0.00 C ATOM 416 CE3 TRP A 27 -1.938 -4.386 9.726 1.00 0.00 C ATOM 417 CZ2 TRP A 27 -1.815 -1.883 11.034 1.00 0.00 C ATOM 418 CZ3 TRP A 27 -1.175 -4.205 10.864 1.00 0.00 C ATOM 419 CH2 TRP A 27 -1.119 -2.962 11.508 1.00 0.00 C ATOM 0 H TRP A 27 -4.596 -2.360 5.093 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.241 -4.030 5.751 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -5.003 -4.197 7.009 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.591 -5.141 7.441 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.605 -1.364 7.413 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.514 -0.198 9.447 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -1.976 -5.348 9.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.770 -0.926 11.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.612 -5.036 11.264 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -0.514 -2.853 12.396 1.00 0.00 H new ATOM 430 N ALA A 28 -3.070 -5.936 4.389 1.00 0.00 N ATOM 431 CA ALA A 28 -3.480 -6.974 3.451 1.00 0.00 C ATOM 432 C ALA A 28 -3.552 -8.335 4.136 1.00 0.00 C ATOM 433 O ALA A 28 -2.814 -8.602 5.085 1.00 0.00 O ATOM 434 CB ALA A 28 -2.524 -7.025 2.269 1.00 0.00 C ATOM 0 H ALA A 28 -2.131 -6.057 4.768 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.477 -6.727 3.086 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.842 -7.805 1.577 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.526 -6.062 1.757 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.517 -7.245 2.624 1.00 0.00 H new ATOM 440 N ARG A 29 -4.444 -9.191 3.649 1.00 0.00 N ATOM 441 CA ARG A 29 -4.612 -10.523 4.215 1.00 0.00 C ATOM 442 C ARG A 29 -3.912 -11.572 3.356 1.00 0.00 C ATOM 443 O ARG A 29 -3.575 -11.317 2.200 1.00 0.00 O ATOM 444 CB ARG A 29 -6.099 -10.863 4.342 1.00 0.00 C ATOM 445 CG ARG A 29 -6.829 -10.023 5.378 1.00 0.00 C ATOM 446 CD ARG A 29 -8.009 -10.774 5.973 1.00 0.00 C ATOM 447 NE ARG A 29 -7.585 -11.953 6.724 1.00 0.00 N ATOM 448 CZ ARG A 29 -8.404 -12.941 7.065 1.00 0.00 C ATOM 449 NH1 ARG A 29 -9.684 -12.893 6.723 1.00 0.00 N ATOM 450 NH2 ARG A 29 -7.943 -13.980 7.749 1.00 0.00 N ATOM 0 H ARG A 29 -5.061 -8.985 2.864 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.158 -10.528 5.206 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.578 -10.727 3.373 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.201 -11.916 4.603 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.138 -9.741 6.172 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.179 -9.099 4.918 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.569 -10.108 6.630 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.686 -11.077 5.174 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.606 -12.021 7.002 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.042 -12.096 6.197 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.311 -13.653 6.986 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.959 -14.020 8.013 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.573 -14.738 8.011 1.00 0.00 H new ATOM 464 N ARG A 30 -3.696 -12.751 3.929 1.00 0.00 N ATOM 465 CA ARG A 30 -3.035 -13.838 3.216 1.00 0.00 C ATOM 466 C ARG A 30 -3.675 -14.060 1.849 1.00 0.00 C ATOM 467 O ARG A 30 -2.995 -14.413 0.886 1.00 0.00 O ATOM 468 CB ARG A 30 -3.098 -15.127 4.037 1.00 0.00 C ATOM 469 CG ARG A 30 -2.450 -16.318 3.350 1.00 0.00 C ATOM 470 CD ARG A 30 -2.525 -17.568 4.214 1.00 0.00 C ATOM 471 NE ARG A 30 -1.981 -18.739 3.531 1.00 0.00 N ATOM 472 CZ ARG A 30 -1.958 -19.955 4.064 1.00 0.00 C ATOM 473 NH1 ARG A 30 -2.445 -20.160 5.280 1.00 0.00 N ATOM 474 NH2 ARG A 30 -1.447 -20.971 3.379 1.00 0.00 N ATOM 0 H ARG A 30 -3.969 -12.978 4.885 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.991 -13.561 3.068 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.608 -14.961 4.997 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.141 -15.363 4.248 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.945 -16.503 2.397 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.407 -16.089 3.129 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.976 -17.401 5.141 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.563 -17.758 4.488 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.598 -18.616 2.594 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.839 -19.382 5.809 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.426 -21.095 5.686 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.072 -20.818 2.443 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.430 -21.905 3.789 1.00 0.00 H new ATOM 488 N GLU A 31 -4.985 -13.852 1.774 1.00 0.00 N ATOM 489 CA GLU A 31 -5.716 -14.031 0.525 1.00 0.00 C ATOM 490 C GLU A 31 -5.266 -13.014 -0.520 1.00 0.00 C ATOM 491 O GLU A 31 -5.314 -13.279 -1.721 1.00 0.00 O ATOM 492 CB GLU A 31 -7.222 -13.899 0.766 1.00 0.00 C ATOM 493 CG GLU A 31 -7.779 -14.939 1.722 1.00 0.00 C ATOM 494 CD GLU A 31 -8.227 -16.203 1.013 1.00 0.00 C ATOM 495 OE1 GLU A 31 -8.553 -16.125 -0.189 1.00 0.00 O ATOM 496 OE2 GLU A 31 -8.251 -17.270 1.663 1.00 0.00 O ATOM 0 H GLU A 31 -5.562 -13.560 2.563 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.502 -15.031 0.149 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.432 -12.905 1.161 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.742 -13.979 -0.188 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.019 -15.192 2.461 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.623 -14.513 2.265 1.00 0.00 H new ATOM 503 N ASP A 32 -4.829 -11.849 -0.053 1.00 0.00 N ATOM 504 CA ASP A 32 -4.369 -10.792 -0.946 1.00 0.00 C ATOM 505 C ASP A 32 -2.878 -10.933 -1.232 1.00 0.00 C ATOM 506 O ASP A 32 -2.438 -10.789 -2.373 1.00 0.00 O ATOM 507 CB ASP A 32 -4.657 -9.419 -0.336 1.00 0.00 C ATOM 508 CG ASP A 32 -6.064 -8.938 -0.631 1.00 0.00 C ATOM 509 OD1 ASP A 32 -6.385 -8.735 -1.821 1.00 0.00 O ATOM 510 OD2 ASP A 32 -6.845 -8.765 0.328 1.00 0.00 O ATOM 0 H ASP A 32 -4.784 -11.613 0.938 1.00 0.00 H new ATOM 0 HA ASP A 32 -4.911 -10.884 -1.887 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.511 -9.466 0.743 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.940 -8.695 -0.723 1.00 0.00 H new ATOM 515 N TYR A 33 -2.104 -11.213 -0.189 1.00 0.00 N ATOM 516 CA TYR A 33 -0.661 -11.369 -0.327 1.00 0.00 C ATOM 517 C TYR A 33 -0.325 -12.371 -1.428 1.00 0.00 C ATOM 518 O TYR A 33 0.627 -12.181 -2.184 1.00 0.00 O ATOM 519 CB TYR A 33 -0.047 -11.825 0.997 1.00 0.00 C ATOM 520 CG TYR A 33 -0.038 -10.751 2.062 1.00 0.00 C ATOM 521 CD1 TYR A 33 0.419 -9.470 1.779 1.00 0.00 C ATOM 522 CD2 TYR A 33 -0.486 -11.018 3.349 1.00 0.00 C ATOM 523 CE1 TYR A 33 0.430 -8.486 2.749 1.00 0.00 C ATOM 524 CE2 TYR A 33 -0.480 -10.040 4.325 1.00 0.00 C ATOM 525 CZ TYR A 33 -0.021 -8.775 4.020 1.00 0.00 C ATOM 526 OH TYR A 33 -0.012 -7.798 4.989 1.00 0.00 O ATOM 0 H TYR A 33 -2.452 -11.337 0.762 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.241 -10.401 -0.600 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.602 -12.687 1.367 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.976 -12.157 0.818 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.771 -9.239 0.785 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.845 -12.007 3.591 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.790 -7.495 2.513 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.833 -10.264 5.321 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.907 -7.716 5.379 1.00 0.00 H new ATOM 536 N GLN A 34 -1.115 -13.436 -1.511 1.00 0.00 N ATOM 537 CA GLN A 34 -0.902 -14.468 -2.519 1.00 0.00 C ATOM 538 C GLN A 34 -1.026 -13.890 -3.925 1.00 0.00 C ATOM 539 O GLN A 34 -0.490 -14.444 -4.885 1.00 0.00 O ATOM 540 CB GLN A 34 -1.905 -15.608 -2.333 1.00 0.00 C ATOM 541 CG GLN A 34 -3.355 -15.171 -2.469 1.00 0.00 C ATOM 542 CD GLN A 34 -4.270 -16.305 -2.886 1.00 0.00 C ATOM 543 OE1 GLN A 34 -5.204 -16.661 -2.166 1.00 0.00 O ATOM 544 NE2 GLN A 34 -4.006 -16.880 -4.053 1.00 0.00 N ATOM 0 H GLN A 34 -1.908 -13.607 -0.893 1.00 0.00 H new ATOM 0 HA GLN A 34 0.108 -14.859 -2.394 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.698 -16.386 -3.068 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.759 -16.052 -1.348 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.698 -14.763 -1.518 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -3.421 -14.368 -3.203 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -3.222 -16.553 -4.617 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -4.587 -17.649 -4.386 1.00 0.00 H new ATOM 553 N LYS A 35 -1.738 -12.774 -4.039 1.00 0.00 N ATOM 554 CA LYS A 35 -1.932 -12.119 -5.327 1.00 0.00 C ATOM 555 C LYS A 35 -0.789 -11.155 -5.626 1.00 0.00 C ATOM 556 O LYS A 35 -0.294 -11.093 -6.752 1.00 0.00 O ATOM 557 CB LYS A 35 -3.265 -11.367 -5.344 1.00 0.00 C ATOM 558 CG LYS A 35 -3.545 -10.654 -6.655 1.00 0.00 C ATOM 559 CD LYS A 35 -4.375 -9.399 -6.442 1.00 0.00 C ATOM 560 CE LYS A 35 -5.856 -9.725 -6.320 1.00 0.00 C ATOM 561 NZ LYS A 35 -6.444 -10.132 -7.626 1.00 0.00 N ATOM 0 H LYS A 35 -2.190 -12.304 -3.255 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.945 -12.889 -6.099 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.072 -12.071 -5.144 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.271 -10.637 -4.535 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.603 -10.391 -7.135 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.070 -11.328 -7.332 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.038 -8.887 -5.540 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.220 -8.713 -7.275 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.993 -10.527 -5.595 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.389 -8.855 -5.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.481 -10.067 -7.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.094 -9.502 -8.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.169 -11.112 -7.840 1.00 0.00 H new ATOM 575 N LEU A 36 -0.373 -10.405 -4.611 1.00 0.00 N ATOM 576 CA LEU A 36 0.714 -9.445 -4.764 1.00 0.00 C ATOM 577 C LEU A 36 1.955 -10.114 -5.346 1.00 0.00 C ATOM 578 O LEU A 36 2.629 -9.551 -6.207 1.00 0.00 O ATOM 579 CB LEU A 36 1.050 -8.805 -3.416 1.00 0.00 C ATOM 580 CG LEU A 36 0.069 -7.746 -2.912 1.00 0.00 C ATOM 581 CD1 LEU A 36 0.386 -7.367 -1.474 1.00 0.00 C ATOM 582 CD2 LEU A 36 0.104 -6.518 -3.810 1.00 0.00 C ATOM 0 H LEU A 36 -0.772 -10.444 -3.673 1.00 0.00 H new ATOM 0 HA LEU A 36 0.385 -8.669 -5.455 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.116 -9.595 -2.668 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.038 -8.351 -3.488 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.937 -8.165 -2.942 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.322 -6.612 -1.132 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.310 -8.250 -0.840 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.398 -6.966 -1.418 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.600 -5.774 -3.437 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.109 -6.097 -3.812 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.172 -6.802 -4.825 1.00 0.00 H new ATOM 594 N GLU A 37 2.248 -11.321 -4.871 1.00 0.00 N ATOM 595 CA GLU A 37 3.407 -12.068 -5.345 1.00 0.00 C ATOM 596 C GLU A 37 3.232 -12.472 -6.806 1.00 0.00 C ATOM 597 O GLU A 37 4.159 -12.984 -7.433 1.00 0.00 O ATOM 598 CB GLU A 37 3.627 -13.313 -4.483 1.00 0.00 C ATOM 599 CG GLU A 37 4.790 -14.175 -4.945 1.00 0.00 C ATOM 600 CD GLU A 37 4.390 -15.165 -6.021 1.00 0.00 C ATOM 601 OE1 GLU A 37 3.241 -15.651 -5.984 1.00 0.00 O ATOM 602 OE2 GLU A 37 5.228 -15.454 -6.901 1.00 0.00 O ATOM 0 H GLU A 37 1.699 -11.802 -4.159 1.00 0.00 H new ATOM 0 HA GLU A 37 4.281 -11.422 -5.266 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.801 -13.005 -3.452 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.717 -13.913 -4.487 1.00 0.00 H new ATOM 0 HG2 GLU A 37 5.585 -13.533 -5.324 1.00 0.00 H new ATOM 0 HG3 GLU A 37 5.198 -14.717 -4.091 1.00 0.00 H new ATOM 609 N GLN A 38 2.038 -12.237 -7.341 1.00 0.00 N ATOM 610 CA GLN A 38 1.742 -12.577 -8.727 1.00 0.00 C ATOM 611 C GLN A 38 1.811 -11.341 -9.618 1.00 0.00 C ATOM 612 O GLN A 38 2.077 -11.442 -10.816 1.00 0.00 O ATOM 613 CB GLN A 38 0.358 -13.220 -8.832 1.00 0.00 C ATOM 614 CG GLN A 38 0.060 -13.803 -10.204 1.00 0.00 C ATOM 615 CD GLN A 38 -0.916 -14.962 -10.147 1.00 0.00 C ATOM 616 OE1 GLN A 38 -0.531 -16.121 -10.303 1.00 0.00 O ATOM 617 NE2 GLN A 38 -2.188 -14.654 -9.922 1.00 0.00 N ATOM 0 H GLN A 38 1.260 -11.813 -6.835 1.00 0.00 H new ATOM 0 HA GLN A 38 2.493 -13.290 -9.068 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.276 -14.010 -8.085 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.399 -12.474 -8.591 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.347 -13.022 -10.846 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.991 -14.139 -10.662 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.463 -13.679 -9.799 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -2.890 -15.392 -9.873 1.00 0.00 H new ATOM 626 N ILE A 39 1.569 -10.177 -9.026 1.00 0.00 N ATOM 627 CA ILE A 39 1.604 -8.922 -9.766 1.00 0.00 C ATOM 628 C ILE A 39 2.973 -8.259 -9.659 1.00 0.00 C ATOM 629 O ILE A 39 3.422 -7.583 -10.585 1.00 0.00 O ATOM 630 CB ILE A 39 0.529 -7.940 -9.261 1.00 0.00 C ATOM 631 CG1 ILE A 39 0.232 -8.193 -7.782 1.00 0.00 C ATOM 632 CG2 ILE A 39 -0.738 -8.070 -10.092 1.00 0.00 C ATOM 633 CD1 ILE A 39 -0.563 -7.084 -7.128 1.00 0.00 C ATOM 0 H ILE A 39 1.346 -10.077 -8.036 1.00 0.00 H new ATOM 0 HA ILE A 39 1.401 -9.165 -10.809 1.00 0.00 H new ATOM 0 HB ILE A 39 0.907 -6.923 -9.367 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -0.318 -9.129 -7.685 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.173 -8.319 -7.247 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.488 -7.370 -9.724 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.514 -7.846 -11.135 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.121 -9.087 -10.014 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.737 -7.330 -6.080 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.006 -6.149 -7.194 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -1.520 -6.972 -7.638 1.00 0.00 H new ATOM 645 N THR A 40 3.634 -8.458 -8.522 1.00 0.00 N ATOM 646 CA THR A 40 4.952 -7.880 -8.294 1.00 0.00 C ATOM 647 C THR A 40 6.049 -8.921 -8.487 1.00 0.00 C ATOM 648 O THR A 40 7.203 -8.580 -8.745 1.00 0.00 O ATOM 649 CB THR A 40 5.067 -7.287 -6.877 1.00 0.00 C ATOM 650 OG1 THR A 40 4.685 -8.266 -5.903 1.00 0.00 O ATOM 651 CG2 THR A 40 4.189 -6.053 -6.734 1.00 0.00 C ATOM 0 H THR A 40 3.278 -9.015 -7.745 1.00 0.00 H new ATOM 0 HA THR A 40 5.079 -7.082 -9.026 1.00 0.00 H new ATOM 0 HB THR A 40 6.105 -6.997 -6.712 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.718 -8.418 -5.954 1.00 0.00 H new ATOM 0 HG21 THR A 40 4.287 -5.652 -5.725 1.00 0.00 H new ATOM 0 HG22 THR A 40 4.501 -5.299 -7.456 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.149 -6.323 -6.918 1.00 0.00 H new ATOM 659 N GLY A 41 5.681 -10.192 -8.363 1.00 0.00 N ATOM 660 CA GLY A 41 6.647 -11.263 -8.528 1.00 0.00 C ATOM 661 C GLY A 41 7.611 -11.360 -7.362 1.00 0.00 C ATOM 662 O GLY A 41 8.674 -11.972 -7.475 1.00 0.00 O ATOM 0 H GLY A 41 4.732 -10.500 -8.151 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.119 -12.210 -8.639 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.209 -11.102 -9.448 1.00 0.00 H new ATOM 666 N LEU A 42 7.242 -10.754 -6.239 1.00 0.00 N ATOM 667 CA LEU A 42 8.082 -10.773 -5.048 1.00 0.00 C ATOM 668 C LEU A 42 7.508 -11.711 -3.991 1.00 0.00 C ATOM 669 O LEU A 42 6.294 -11.826 -3.822 1.00 0.00 O ATOM 670 CB LEU A 42 8.219 -9.362 -4.473 1.00 0.00 C ATOM 671 CG LEU A 42 9.009 -8.365 -5.323 1.00 0.00 C ATOM 672 CD1 LEU A 42 8.557 -6.942 -5.033 1.00 0.00 C ATOM 673 CD2 LEU A 42 10.502 -8.514 -5.070 1.00 0.00 C ATOM 0 H LEU A 42 6.366 -10.243 -6.129 1.00 0.00 H new ATOM 0 HA LEU A 42 9.068 -11.139 -5.335 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.219 -8.959 -4.311 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.696 -9.434 -3.496 1.00 0.00 H new ATOM 0 HG LEU A 42 8.816 -8.579 -6.374 1.00 0.00 H new ATOM 0 HD11 LEU A 42 9.130 -6.246 -5.646 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.497 -6.843 -5.265 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.720 -6.716 -3.979 1.00 0.00 H new ATOM 0 HD21 LEU A 42 11.048 -7.797 -5.683 1.00 0.00 H new ATOM 0 HD22 LEU A 42 10.713 -8.326 -4.017 1.00 0.00 H new ATOM 0 HD23 LEU A 42 10.816 -9.525 -5.328 1.00 0.00 H new ATOM 685 N PRO A 43 8.400 -12.396 -3.260 1.00 0.00 N ATOM 686 CA PRO A 43 8.005 -13.334 -2.205 1.00 0.00 C ATOM 687 C PRO A 43 6.988 -12.729 -1.242 1.00 0.00 C ATOM 688 O PRO A 43 7.008 -11.527 -0.979 1.00 0.00 O ATOM 689 CB PRO A 43 9.320 -13.626 -1.479 1.00 0.00 C ATOM 690 CG PRO A 43 10.378 -13.373 -2.496 1.00 0.00 C ATOM 691 CD PRO A 43 9.862 -12.308 -3.407 1.00 0.00 C ATOM 0 HA PRO A 43 7.520 -14.222 -2.610 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.444 -12.980 -0.610 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.354 -14.655 -1.120 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.305 -13.056 -2.018 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.602 -14.282 -3.054 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.234 -11.324 -3.122 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.171 -12.480 -4.438 1.00 0.00 H new ATOM 699 N ARG A 44 6.101 -13.570 -0.720 1.00 0.00 N ATOM 700 CA ARG A 44 5.076 -13.118 0.212 1.00 0.00 C ATOM 701 C ARG A 44 5.704 -12.405 1.406 1.00 0.00 C ATOM 702 O ARG A 44 5.245 -11.349 1.842 1.00 0.00 O ATOM 703 CB ARG A 44 4.237 -14.302 0.696 1.00 0.00 C ATOM 704 CG ARG A 44 4.127 -15.426 -0.322 1.00 0.00 C ATOM 705 CD ARG A 44 2.966 -16.355 -0.002 1.00 0.00 C ATOM 706 NE ARG A 44 2.455 -17.022 -1.196 1.00 0.00 N ATOM 707 CZ ARG A 44 3.110 -17.983 -1.839 1.00 0.00 C ATOM 708 NH1 ARG A 44 4.296 -18.386 -1.404 1.00 0.00 N ATOM 709 NH2 ARG A 44 2.579 -18.542 -2.919 1.00 0.00 N ATOM 0 H ARG A 44 6.072 -14.568 -0.927 1.00 0.00 H new ATOM 0 HA ARG A 44 4.430 -12.414 -0.312 1.00 0.00 H new ATOM 0 HB2 ARG A 44 4.674 -14.696 1.614 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.236 -13.950 0.945 1.00 0.00 H new ATOM 0 HG2 ARG A 44 3.993 -15.004 -1.318 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.056 -15.995 -0.339 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.289 -17.104 0.721 1.00 0.00 H new ATOM 0 HD3 ARG A 44 2.164 -15.785 0.466 1.00 0.00 H new ATOM 0 HE ARG A 44 1.545 -16.735 -1.556 1.00 0.00 H new ATOM 0 HH11 ARG A 44 4.707 -17.958 -0.574 1.00 0.00 H new ATOM 0 HH12 ARG A 44 4.797 -19.124 -1.899 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.667 -18.234 -3.257 1.00 0.00 H new ATOM 0 HH22 ARG A 44 3.083 -19.279 -3.412 1.00 0.00 H new ATOM 723 N PRO A 45 6.780 -12.994 1.949 1.00 0.00 N ATOM 724 CA PRO A 45 7.494 -12.433 3.100 1.00 0.00 C ATOM 725 C PRO A 45 8.119 -11.077 2.789 1.00 0.00 C ATOM 726 O PRO A 45 8.345 -10.268 3.688 1.00 0.00 O ATOM 727 CB PRO A 45 8.583 -13.471 3.382 1.00 0.00 C ATOM 728 CG PRO A 45 8.111 -14.710 2.701 1.00 0.00 C ATOM 729 CD PRO A 45 7.382 -14.254 1.481 1.00 0.00 C ATOM 0 HA PRO A 45 6.829 -12.253 3.944 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.548 -13.148 2.992 1.00 0.00 H new ATOM 0 HB3 PRO A 45 8.709 -13.631 4.453 1.00 0.00 H new ATOM 0 HG2 PRO A 45 8.950 -15.354 2.437 1.00 0.00 H new ATOM 0 HG3 PRO A 45 7.457 -15.289 3.353 1.00 0.00 H new ATOM 0 HD2 PRO A 45 8.054 -14.098 0.637 1.00 0.00 H new ATOM 0 HD3 PRO A 45 6.629 -14.974 1.161 1.00 0.00 H new ATOM 737 N GLU A 46 8.394 -10.836 1.511 1.00 0.00 N ATOM 738 CA GLU A 46 8.994 -9.578 1.084 1.00 0.00 C ATOM 739 C GLU A 46 7.939 -8.479 0.987 1.00 0.00 C ATOM 740 O GLU A 46 8.231 -7.303 1.211 1.00 0.00 O ATOM 741 CB GLU A 46 9.690 -9.752 -0.267 1.00 0.00 C ATOM 742 CG GLU A 46 10.868 -8.813 -0.470 1.00 0.00 C ATOM 743 CD GLU A 46 12.149 -9.344 0.144 1.00 0.00 C ATOM 744 OE1 GLU A 46 12.455 -10.537 -0.060 1.00 0.00 O ATOM 745 OE2 GLU A 46 12.846 -8.565 0.827 1.00 0.00 O ATOM 0 H GLU A 46 8.211 -11.495 0.754 1.00 0.00 H new ATOM 0 HA GLU A 46 9.733 -9.285 1.830 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.037 -10.781 -0.358 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.964 -9.589 -1.064 1.00 0.00 H new ATOM 0 HG2 GLU A 46 11.020 -8.652 -1.537 1.00 0.00 H new ATOM 0 HG3 GLU A 46 10.634 -7.843 -0.032 1.00 0.00 H new ATOM 752 N ILE A 47 6.715 -8.870 0.652 1.00 0.00 N ATOM 753 CA ILE A 47 5.617 -7.919 0.526 1.00 0.00 C ATOM 754 C ILE A 47 4.967 -7.647 1.878 1.00 0.00 C ATOM 755 O ILE A 47 4.679 -6.500 2.221 1.00 0.00 O ATOM 756 CB ILE A 47 4.543 -8.425 -0.455 1.00 0.00 C ATOM 757 CG1 ILE A 47 5.196 -8.944 -1.737 1.00 0.00 C ATOM 758 CG2 ILE A 47 3.549 -7.317 -0.770 1.00 0.00 C ATOM 759 CD1 ILE A 47 4.231 -9.647 -2.666 1.00 0.00 C ATOM 0 H ILE A 47 6.458 -9.839 0.463 1.00 0.00 H new ATOM 0 HA ILE A 47 6.044 -6.994 0.138 1.00 0.00 H new ATOM 0 HB ILE A 47 4.003 -9.248 0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.653 -8.108 -2.266 1.00 0.00 H new ATOM 0 HG13 ILE A 47 5.999 -9.632 -1.473 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.796 -7.690 -1.465 1.00 0.00 H new ATOM 0 HG22 ILE A 47 3.064 -6.991 0.150 1.00 0.00 H new ATOM 0 HG23 ILE A 47 4.074 -6.475 -1.222 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.764 -9.988 -3.554 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.792 -10.504 -2.154 1.00 0.00 H new ATOM 0 HD13 ILE A 47 3.441 -8.956 -2.960 1.00 0.00 H new ATOM 771 N ILE A 48 4.740 -8.709 2.644 1.00 0.00 N ATOM 772 CA ILE A 48 4.127 -8.585 3.960 1.00 0.00 C ATOM 773 C ILE A 48 4.894 -7.597 4.833 1.00 0.00 C ATOM 774 O ILE A 48 4.310 -6.682 5.412 1.00 0.00 O ATOM 775 CB ILE A 48 4.059 -9.944 4.680 1.00 0.00 C ATOM 776 CG1 ILE A 48 3.132 -10.900 3.926 1.00 0.00 C ATOM 777 CG2 ILE A 48 3.586 -9.761 6.115 1.00 0.00 C ATOM 778 CD1 ILE A 48 3.460 -12.360 4.148 1.00 0.00 C ATOM 0 H ILE A 48 4.972 -9.665 2.375 1.00 0.00 H new ATOM 0 HA ILE A 48 3.114 -8.216 3.802 1.00 0.00 H new ATOM 0 HB ILE A 48 5.059 -10.378 4.700 1.00 0.00 H new ATOM 0 HG12 ILE A 48 2.103 -10.716 4.236 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.188 -10.682 2.860 1.00 0.00 H new ATOM 0 HG21 ILE A 48 3.543 -10.731 6.610 1.00 0.00 H new ATOM 0 HG22 ILE A 48 4.281 -9.112 6.647 1.00 0.00 H new ATOM 0 HG23 ILE A 48 2.594 -9.309 6.116 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.763 -12.979 3.584 1.00 0.00 H new ATOM 0 HD12 ILE A 48 4.477 -12.560 3.811 1.00 0.00 H new ATOM 0 HD13 ILE A 48 3.376 -12.594 5.209 1.00 0.00 H new ATOM 790 N GLN A 49 6.207 -7.789 4.920 1.00 0.00 N ATOM 791 CA GLN A 49 7.054 -6.914 5.722 1.00 0.00 C ATOM 792 C GLN A 49 7.025 -5.487 5.185 1.00 0.00 C ATOM 793 O GLN A 49 6.991 -4.526 5.954 1.00 0.00 O ATOM 794 CB GLN A 49 8.492 -7.437 5.737 1.00 0.00 C ATOM 795 CG GLN A 49 9.290 -6.985 6.949 1.00 0.00 C ATOM 796 CD GLN A 49 10.764 -7.325 6.838 1.00 0.00 C ATOM 797 OE1 GLN A 49 11.133 -8.361 6.285 1.00 0.00 O ATOM 798 NE2 GLN A 49 11.615 -6.451 7.362 1.00 0.00 N ATOM 0 H GLN A 49 6.706 -8.541 4.446 1.00 0.00 H new ATOM 0 HA GLN A 49 6.666 -6.907 6.741 1.00 0.00 H new ATOM 0 HB2 GLN A 49 8.474 -8.527 5.710 1.00 0.00 H new ATOM 0 HB3 GLN A 49 9.001 -7.104 4.832 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.178 -5.908 7.072 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.880 -7.452 7.844 1.00 0.00 H new ATOM 0 HE21 GLN A 49 11.265 -5.605 7.811 1.00 0.00 H new ATOM 0 HE22 GLN A 49 12.619 -6.626 7.315 1.00 0.00 H new ATOM 807 N TRP A 50 7.038 -5.357 3.864 1.00 0.00 N ATOM 808 CA TRP A 50 7.013 -4.046 3.225 1.00 0.00 C ATOM 809 C TRP A 50 5.881 -3.190 3.782 1.00 0.00 C ATOM 810 O TRP A 50 6.078 -2.019 4.107 1.00 0.00 O ATOM 811 CB TRP A 50 6.856 -4.197 1.711 1.00 0.00 C ATOM 812 CG TRP A 50 6.797 -2.886 0.986 1.00 0.00 C ATOM 813 CD1 TRP A 50 7.841 -2.218 0.414 1.00 0.00 C ATOM 814 CD2 TRP A 50 5.632 -2.085 0.759 1.00 0.00 C ATOM 815 NE1 TRP A 50 7.396 -1.050 -0.156 1.00 0.00 N ATOM 816 CE2 TRP A 50 6.045 -0.945 0.041 1.00 0.00 C ATOM 817 CE3 TRP A 50 4.281 -2.220 1.089 1.00 0.00 C ATOM 818 CZ2 TRP A 50 5.154 0.051 -0.349 1.00 0.00 C ATOM 819 CZ3 TRP A 50 3.399 -1.230 0.702 1.00 0.00 C ATOM 820 CH2 TRP A 50 3.837 -0.107 -0.012 1.00 0.00 C ATOM 0 H TRP A 50 7.066 -6.143 3.214 1.00 0.00 H new ATOM 0 HA TRP A 50 7.959 -3.548 3.438 1.00 0.00 H new ATOM 0 HB2 TRP A 50 7.690 -4.781 1.323 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.947 -4.761 1.502 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.866 -2.558 0.410 1.00 0.00 H new ATOM 0 HE1 TRP A 50 7.978 -0.371 -0.647 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.933 -3.083 1.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 5.490 0.918 -0.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 2.353 -1.323 0.954 1.00 0.00 H new ATOM 0 HH2 TRP A 50 3.122 0.648 -0.302 1.00 0.00 H new ATOM 831 N PHE A 51 4.696 -3.782 3.892 1.00 0.00 N ATOM 832 CA PHE A 51 3.533 -3.072 4.410 1.00 0.00 C ATOM 833 C PHE A 51 3.818 -2.497 5.795 1.00 0.00 C ATOM 834 O PHE A 51 3.404 -1.383 6.114 1.00 0.00 O ATOM 835 CB PHE A 51 2.324 -4.008 4.474 1.00 0.00 C ATOM 836 CG PHE A 51 1.502 -4.012 3.217 1.00 0.00 C ATOM 837 CD1 PHE A 51 1.847 -4.826 2.150 1.00 0.00 C ATOM 838 CD2 PHE A 51 0.384 -3.202 3.103 1.00 0.00 C ATOM 839 CE1 PHE A 51 1.092 -4.832 0.992 1.00 0.00 C ATOM 840 CE2 PHE A 51 -0.375 -3.204 1.948 1.00 0.00 C ATOM 841 CZ PHE A 51 -0.020 -4.019 0.891 1.00 0.00 C ATOM 0 H PHE A 51 4.516 -4.751 3.629 1.00 0.00 H new ATOM 0 HA PHE A 51 3.311 -2.248 3.732 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.670 -5.022 4.676 1.00 0.00 H new ATOM 0 HB3 PHE A 51 1.691 -3.714 5.312 1.00 0.00 H new ATOM 0 HD1 PHE A 51 2.716 -5.463 2.224 1.00 0.00 H new ATOM 0 HD2 PHE A 51 0.102 -2.562 3.926 1.00 0.00 H new ATOM 0 HE1 PHE A 51 1.371 -5.471 0.168 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -1.245 -2.569 1.872 1.00 0.00 H new ATOM 0 HZ PHE A 51 -0.611 -4.021 -0.013 1.00 0.00 H new ATOM 851 N GLY A 52 4.529 -3.267 6.613 1.00 0.00 N ATOM 852 CA GLY A 52 4.858 -2.818 7.954 1.00 0.00 C ATOM 853 C GLY A 52 5.602 -1.498 7.958 1.00 0.00 C ATOM 854 O GLY A 52 5.109 -0.501 8.485 1.00 0.00 O ATOM 0 H GLY A 52 4.883 -4.193 6.372 1.00 0.00 H new ATOM 0 HA2 GLY A 52 3.941 -2.716 8.535 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.466 -3.576 8.448 1.00 0.00 H new ATOM 858 N ASP A 53 6.793 -1.491 7.370 1.00 0.00 N ATOM 859 CA ASP A 53 7.608 -0.283 7.308 1.00 0.00 C ATOM 860 C ASP A 53 6.827 0.868 6.681 1.00 0.00 C ATOM 861 O ASP A 53 6.881 2.002 7.157 1.00 0.00 O ATOM 862 CB ASP A 53 8.885 -0.544 6.508 1.00 0.00 C ATOM 863 CG ASP A 53 10.045 0.315 6.972 1.00 0.00 C ATOM 864 OD1 ASP A 53 9.797 1.453 7.423 1.00 0.00 O ATOM 865 OD2 ASP A 53 11.201 -0.150 6.883 1.00 0.00 O ATOM 0 H ASP A 53 7.216 -2.308 6.929 1.00 0.00 H new ATOM 0 HA ASP A 53 7.877 -0.004 8.327 1.00 0.00 H new ATOM 0 HB2 ASP A 53 9.157 -1.596 6.597 1.00 0.00 H new ATOM 0 HB3 ASP A 53 8.694 -0.352 5.452 1.00 0.00 H new ATOM 870 N THR A 54 6.101 0.568 5.608 1.00 0.00 N ATOM 871 CA THR A 54 5.311 1.577 4.914 1.00 0.00 C ATOM 872 C THR A 54 4.496 2.409 5.897 1.00 0.00 C ATOM 873 O THR A 54 4.548 3.639 5.877 1.00 0.00 O ATOM 874 CB THR A 54 4.357 0.936 3.888 1.00 0.00 C ATOM 875 OG1 THR A 54 5.106 0.188 2.924 1.00 0.00 O ATOM 876 CG2 THR A 54 3.529 1.999 3.181 1.00 0.00 C ATOM 0 H THR A 54 6.044 -0.366 5.201 1.00 0.00 H new ATOM 0 HA THR A 54 6.015 2.224 4.390 1.00 0.00 H new ATOM 0 HB THR A 54 3.681 0.267 4.421 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.559 0.046 2.123 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.863 1.523 2.461 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.938 2.547 3.915 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.192 2.690 2.660 1.00 0.00 H new ATOM 884 N ARG A 55 3.743 1.731 6.758 1.00 0.00 N ATOM 885 CA ARG A 55 2.917 2.409 7.749 1.00 0.00 C ATOM 886 C ARG A 55 3.737 3.427 8.537 1.00 0.00 C ATOM 887 O ARG A 55 3.291 4.550 8.772 1.00 0.00 O ATOM 888 CB ARG A 55 2.292 1.391 8.706 1.00 0.00 C ATOM 889 CG ARG A 55 1.200 0.548 8.069 1.00 0.00 C ATOM 890 CD ARG A 55 0.528 -0.357 9.090 1.00 0.00 C ATOM 891 NE ARG A 55 1.255 -1.611 9.272 1.00 0.00 N ATOM 892 CZ ARG A 55 1.107 -2.668 8.482 1.00 0.00 C ATOM 893 NH1 ARG A 55 0.262 -2.622 7.460 1.00 0.00 N ATOM 894 NH2 ARG A 55 1.804 -3.773 8.711 1.00 0.00 N ATOM 0 H ARG A 55 3.688 0.713 6.789 1.00 0.00 H new ATOM 0 HA ARG A 55 2.123 2.938 7.222 1.00 0.00 H new ATOM 0 HB2 ARG A 55 3.074 0.732 9.084 1.00 0.00 H new ATOM 0 HB3 ARG A 55 1.877 1.919 9.565 1.00 0.00 H new ATOM 0 HG2 ARG A 55 0.455 1.200 7.613 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.626 -0.058 7.269 1.00 0.00 H new ATOM 0 HD2 ARG A 55 0.458 0.163 10.045 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -0.491 -0.572 8.769 1.00 0.00 H new ATOM 0 HE ARG A 55 1.913 -1.678 10.049 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -0.275 -1.774 7.280 1.00 0.00 H new ATOM 0 HH12 ARG A 55 0.150 -3.435 6.854 1.00 0.00 H new ATOM 0 HH21 ARG A 55 2.455 -3.812 9.495 1.00 0.00 H new ATOM 0 HH22 ARG A 55 1.689 -4.584 8.103 1.00 0.00 H new ATOM 908 N TYR A 56 4.936 3.026 8.942 1.00 0.00 N ATOM 909 CA TYR A 56 5.817 3.901 9.705 1.00 0.00 C ATOM 910 C TYR A 56 5.984 5.248 9.009 1.00 0.00 C ATOM 911 O TYR A 56 5.532 6.278 9.508 1.00 0.00 O ATOM 912 CB TYR A 56 7.184 3.242 9.899 1.00 0.00 C ATOM 913 CG TYR A 56 8.031 3.905 10.961 1.00 0.00 C ATOM 914 CD1 TYR A 56 8.376 5.247 10.865 1.00 0.00 C ATOM 915 CD2 TYR A 56 8.488 3.188 12.061 1.00 0.00 C ATOM 916 CE1 TYR A 56 9.151 5.857 11.833 1.00 0.00 C ATOM 917 CE2 TYR A 56 9.261 3.790 13.034 1.00 0.00 C ATOM 918 CZ TYR A 56 9.590 5.124 12.916 1.00 0.00 C ATOM 919 OH TYR A 56 10.362 5.727 13.883 1.00 0.00 O ATOM 0 H TYR A 56 5.320 2.100 8.755 1.00 0.00 H new ATOM 0 HA TYR A 56 5.361 4.070 10.681 1.00 0.00 H new ATOM 0 HB2 TYR A 56 7.039 2.195 10.164 1.00 0.00 H new ATOM 0 HB3 TYR A 56 7.724 3.260 8.952 1.00 0.00 H new ATOM 0 HD1 TYR A 56 8.033 5.824 10.019 1.00 0.00 H new ATOM 0 HD2 TYR A 56 8.234 2.143 12.156 1.00 0.00 H new ATOM 0 HE1 TYR A 56 9.411 6.901 11.742 1.00 0.00 H new ATOM 0 HE2 TYR A 56 9.606 3.219 13.883 1.00 0.00 H new ATOM 0 HH TYR A 56 10.586 5.073 14.577 1.00 0.00 H new ATOM 929 N ALA A 57 6.636 5.231 7.851 1.00 0.00 N ATOM 930 CA ALA A 57 6.861 6.450 7.083 1.00 0.00 C ATOM 931 C ALA A 57 5.594 7.294 7.009 1.00 0.00 C ATOM 932 O ALA A 57 5.595 8.468 7.382 1.00 0.00 O ATOM 933 CB ALA A 57 7.353 6.108 5.684 1.00 0.00 C ATOM 0 H ALA A 57 7.018 4.387 7.424 1.00 0.00 H new ATOM 0 HA ALA A 57 7.626 7.036 7.593 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.517 7.027 5.121 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.288 5.553 5.753 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.606 5.499 5.174 1.00 0.00 H new ATOM 939 N LEU A 58 4.514 6.690 6.525 1.00 0.00 N ATOM 940 CA LEU A 58 3.239 7.388 6.401 1.00 0.00 C ATOM 941 C LEU A 58 2.857 8.062 7.715 1.00 0.00 C ATOM 942 O LEU A 58 2.675 9.278 7.771 1.00 0.00 O ATOM 943 CB LEU A 58 2.140 6.411 5.978 1.00 0.00 C ATOM 944 CG LEU A 58 0.702 6.881 6.199 1.00 0.00 C ATOM 945 CD1 LEU A 58 0.237 7.742 5.035 1.00 0.00 C ATOM 946 CD2 LEU A 58 -0.226 5.690 6.388 1.00 0.00 C ATOM 0 H LEU A 58 4.496 5.719 6.212 1.00 0.00 H new ATOM 0 HA LEU A 58 3.347 8.158 5.637 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.269 6.187 4.919 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.283 5.477 6.521 1.00 0.00 H new ATOM 0 HG LEU A 58 0.673 7.485 7.106 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.789 8.067 5.210 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.884 8.615 4.946 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.281 7.162 4.113 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.245 6.044 6.544 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.193 5.059 5.500 1.00 0.00 H new ATOM 0 HD23 LEU A 58 0.094 5.113 7.256 1.00 0.00 H new ATOM 958 N LYS A 59 2.739 7.264 8.771 1.00 0.00 N ATOM 959 CA LYS A 59 2.383 7.783 10.086 1.00 0.00 C ATOM 960 C LYS A 59 3.202 9.026 10.421 1.00 0.00 C ATOM 961 O LYS A 59 2.694 9.972 11.024 1.00 0.00 O ATOM 962 CB LYS A 59 2.602 6.711 11.156 1.00 0.00 C ATOM 963 CG LYS A 59 2.397 7.216 12.574 1.00 0.00 C ATOM 964 CD LYS A 59 3.689 7.752 13.168 1.00 0.00 C ATOM 965 CE LYS A 59 3.726 7.570 14.677 1.00 0.00 C ATOM 966 NZ LYS A 59 3.718 6.132 15.064 1.00 0.00 N ATOM 0 H LYS A 59 2.885 6.255 8.741 1.00 0.00 H new ATOM 0 HA LYS A 59 1.329 8.059 10.067 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.919 5.882 10.972 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.614 6.317 11.062 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.641 8.002 12.576 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.017 6.407 13.198 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.538 7.238 12.718 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.791 8.810 12.925 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.619 8.049 15.078 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.867 8.071 15.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.186 6.018 15.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.736 5.796 15.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.227 5.577 14.347 1.00 0.00 H new ATOM 980 N HIS A 60 4.471 9.017 10.025 1.00 0.00 N ATOM 981 CA HIS A 60 5.359 10.145 10.281 1.00 0.00 C ATOM 982 C HIS A 60 5.150 11.248 9.248 1.00 0.00 C ATOM 983 O HIS A 60 5.377 12.424 9.526 1.00 0.00 O ATOM 984 CB HIS A 60 6.818 9.686 10.267 1.00 0.00 C ATOM 985 CG HIS A 60 7.216 8.919 11.489 1.00 0.00 C ATOM 986 ND1 HIS A 60 8.144 9.380 12.398 1.00 0.00 N ATOM 987 CD2 HIS A 60 6.805 7.714 11.952 1.00 0.00 C ATOM 988 CE1 HIS A 60 8.289 8.492 13.366 1.00 0.00 C ATOM 989 NE2 HIS A 60 7.487 7.472 13.119 1.00 0.00 N ATOM 0 H HIS A 60 4.907 8.242 9.526 1.00 0.00 H new ATOM 0 HA HIS A 60 5.121 10.546 11.266 1.00 0.00 H new ATOM 0 HB2 HIS A 60 6.986 9.065 9.387 1.00 0.00 H new ATOM 0 HB3 HIS A 60 7.464 10.559 10.169 1.00 0.00 H new ATOM 0 HD2 HIS A 60 6.077 7.065 11.489 1.00 0.00 H new ATOM 0 HE1 HIS A 60 8.951 8.585 14.215 1.00 0.00 H new ATOM 0 HE2 HIS A 60 7.390 6.640 13.701 1.00 0.00 H new ATOM 998 N GLY A 61 4.716 10.858 8.053 1.00 0.00 N ATOM 999 CA GLY A 61 4.485 11.825 6.995 1.00 0.00 C ATOM 1000 C GLY A 61 5.600 11.839 5.968 1.00 0.00 C ATOM 1001 O GLY A 61 5.996 12.900 5.489 1.00 0.00 O ATOM 0 H GLY A 61 4.520 9.890 7.799 1.00 0.00 H new ATOM 0 HA2 GLY A 61 3.541 11.598 6.499 1.00 0.00 H new ATOM 0 HA3 GLY A 61 4.385 12.819 7.431 1.00 0.00 H new ATOM 1005 N GLN A 62 6.107 10.657 5.631 1.00 0.00 N ATOM 1006 CA GLN A 62 7.184 10.539 4.656 1.00 0.00 C ATOM 1007 C GLN A 62 6.631 10.235 3.268 1.00 0.00 C ATOM 1008 O GLN A 62 7.010 10.873 2.284 1.00 0.00 O ATOM 1009 CB GLN A 62 8.165 9.444 5.079 1.00 0.00 C ATOM 1010 CG GLN A 62 9.166 9.895 6.130 1.00 0.00 C ATOM 1011 CD GLN A 62 9.731 11.273 5.843 1.00 0.00 C ATOM 1012 OE1 GLN A 62 10.383 11.489 4.821 1.00 0.00 O ATOM 1013 NE2 GLN A 62 9.483 12.214 6.747 1.00 0.00 N ATOM 0 H GLN A 62 5.789 9.769 6.019 1.00 0.00 H new ATOM 0 HA GLN A 62 7.710 11.493 4.616 1.00 0.00 H new ATOM 0 HB2 GLN A 62 7.603 8.594 5.466 1.00 0.00 H new ATOM 0 HB3 GLN A 62 8.707 9.094 4.200 1.00 0.00 H new ATOM 0 HG2 GLN A 62 8.684 9.900 7.107 1.00 0.00 H new ATOM 0 HG3 GLN A 62 9.983 9.175 6.182 1.00 0.00 H new ATOM 0 HE21 GLN A 62 8.938 11.990 7.580 1.00 0.00 H new ATOM 0 HE22 GLN A 62 9.838 13.160 6.609 1.00 0.00 H new ATOM 1022 N LEU A 63 5.735 9.258 3.195 1.00 0.00 N ATOM 1023 CA LEU A 63 5.129 8.869 1.926 1.00 0.00 C ATOM 1024 C LEU A 63 4.798 10.096 1.082 1.00 0.00 C ATOM 1025 O LEU A 63 4.001 10.944 1.485 1.00 0.00 O ATOM 1026 CB LEU A 63 3.862 8.049 2.173 1.00 0.00 C ATOM 1027 CG LEU A 63 4.051 6.535 2.275 1.00 0.00 C ATOM 1028 CD1 LEU A 63 5.089 6.197 3.334 1.00 0.00 C ATOM 1029 CD2 LEU A 63 2.728 5.851 2.586 1.00 0.00 C ATOM 0 H LEU A 63 5.412 8.720 3.999 1.00 0.00 H new ATOM 0 HA LEU A 63 5.848 8.259 1.380 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.400 8.400 3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.158 8.254 1.366 1.00 0.00 H new ATOM 0 HG LEU A 63 4.409 6.168 1.313 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.210 5.115 3.393 1.00 0.00 H new ATOM 0 HD12 LEU A 63 6.042 6.655 3.069 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.760 6.578 4.301 1.00 0.00 H new ATOM 0 HD21 LEU A 63 2.882 4.774 2.655 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.340 6.223 3.534 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.012 6.065 1.792 1.00 0.00 H new ATOM 1041 N LYS A 64 5.413 10.183 -0.093 1.00 0.00 N ATOM 1042 CA LYS A 64 5.182 11.303 -0.997 1.00 0.00 C ATOM 1043 C LYS A 64 4.036 11.000 -1.958 1.00 0.00 C ATOM 1044 O LYS A 64 3.516 11.897 -2.621 1.00 0.00 O ATOM 1045 CB LYS A 64 6.454 11.619 -1.787 1.00 0.00 C ATOM 1046 CG LYS A 64 6.821 10.550 -2.801 1.00 0.00 C ATOM 1047 CD LYS A 64 6.188 10.826 -4.155 1.00 0.00 C ATOM 1048 CE LYS A 64 6.960 11.886 -4.926 1.00 0.00 C ATOM 1049 NZ LYS A 64 8.318 11.413 -5.310 1.00 0.00 N ATOM 0 H LYS A 64 6.076 9.490 -0.441 1.00 0.00 H new ATOM 0 HA LYS A 64 4.910 12.171 -0.397 1.00 0.00 H new ATOM 0 HB2 LYS A 64 6.324 12.569 -2.305 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.282 11.747 -1.090 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.905 10.505 -2.907 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.495 9.575 -2.438 1.00 0.00 H new ATOM 0 HD2 LYS A 64 6.154 9.905 -4.736 1.00 0.00 H new ATOM 0 HD3 LYS A 64 5.158 11.154 -4.016 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.404 12.160 -5.823 1.00 0.00 H new ATOM 0 HE3 LYS A 64 7.047 12.786 -4.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.678 11.992 -6.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 8.959 11.498 -4.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 8.268 10.418 -5.608 1.00 0.00 H new ATOM 1063 N TRP A 65 3.648 9.732 -2.026 1.00 0.00 N ATOM 1064 CA TRP A 65 2.563 9.311 -2.905 1.00 0.00 C ATOM 1065 C TRP A 65 1.239 9.266 -2.152 1.00 0.00 C ATOM 1066 O TRP A 65 0.181 9.540 -2.719 1.00 0.00 O ATOM 1067 CB TRP A 65 2.869 7.938 -3.506 1.00 0.00 C ATOM 1068 CG TRP A 65 3.558 7.012 -2.551 1.00 0.00 C ATOM 1069 CD1 TRP A 65 4.886 7.003 -2.231 1.00 0.00 C ATOM 1070 CD2 TRP A 65 2.954 5.958 -1.793 1.00 0.00 C ATOM 1071 NE1 TRP A 65 5.144 6.007 -1.320 1.00 0.00 N ATOM 1072 CE2 TRP A 65 3.975 5.352 -1.035 1.00 0.00 C ATOM 1073 CE3 TRP A 65 1.651 5.468 -1.680 1.00 0.00 C ATOM 1074 CZ2 TRP A 65 3.731 4.282 -0.178 1.00 0.00 C ATOM 1075 CZ3 TRP A 65 1.410 4.406 -0.829 1.00 0.00 C ATOM 1076 CH2 TRP A 65 2.445 3.823 -0.087 1.00 0.00 C ATOM 0 H TRP A 65 4.068 8.977 -1.483 1.00 0.00 H new ATOM 0 HA TRP A 65 2.477 10.041 -3.710 1.00 0.00 H new ATOM 0 HB2 TRP A 65 1.938 7.479 -3.838 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.494 8.067 -4.390 1.00 0.00 H new ATOM 0 HD1 TRP A 65 5.625 7.679 -2.635 1.00 0.00 H new ATOM 0 HE1 TRP A 65 6.057 5.791 -0.921 1.00 0.00 H new ATOM 0 HE3 TRP A 65 0.846 5.911 -2.248 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.528 3.831 0.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 0.406 4.019 -0.735 1.00 0.00 H new ATOM 0 HH2 TRP A 65 2.224 2.995 0.570 1.00 0.00 H new ATOM 1087 N PHE A 66 1.303 8.919 -0.871 1.00 0.00 N ATOM 1088 CA PHE A 66 0.108 8.837 -0.039 1.00 0.00 C ATOM 1089 C PHE A 66 -0.446 10.228 0.255 1.00 0.00 C ATOM 1090 O PHE A 66 0.304 11.200 0.344 1.00 0.00 O ATOM 1091 CB PHE A 66 0.420 8.112 1.271 1.00 0.00 C ATOM 1092 CG PHE A 66 -0.747 7.348 1.827 1.00 0.00 C ATOM 1093 CD1 PHE A 66 -1.860 8.014 2.313 1.00 0.00 C ATOM 1094 CD2 PHE A 66 -0.731 5.963 1.863 1.00 0.00 C ATOM 1095 CE1 PHE A 66 -2.937 7.314 2.825 1.00 0.00 C ATOM 1096 CE2 PHE A 66 -1.805 5.257 2.373 1.00 0.00 C ATOM 1097 CZ PHE A 66 -2.908 5.933 2.856 1.00 0.00 C ATOM 0 H PHE A 66 2.171 8.690 -0.386 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.647 8.272 -0.586 1.00 0.00 H new ATOM 0 HB2 PHE A 66 1.249 7.424 1.107 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.752 8.841 2.010 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -1.887 9.093 2.292 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.130 5.429 1.489 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -3.799 7.846 3.200 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -1.781 4.177 2.394 1.00 0.00 H new ATOM 0 HZ PHE A 66 -3.747 5.383 3.257 1.00 0.00 H new