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 Single : A 11 THR OG1 : rot 180:sc= -0.0153 USER MOD Single : A 12 LYS NZ :NH3+ -161:sc= -0.0639 (180deg=-0.357) USER MOD Single : A 14 GLN : amide:sc= -2.76! C(o=-2.8!,f=-5.2!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.196 X(o=-0.2,f=-0.2) USER MOD Single : A 25 CYS SG : rot 34:sc= 0.644 USER MOD Single : A 26 GLN : amide:sc= 0.141 X(o=0.14,f=-0.15) USER MOD Single : A 33 TYR OH : rot 123:sc= 0.0418 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ -157:sc= -0.0457 (180deg=-0.388) USER MOD Single : A 38 GLN : amide:sc=-0.00861 K(o=-0.0086,f=-1.1) USER MOD Single : A 40 THR OG1 : rot -61:sc= 0.925 USER MOD Single : A 49 GLN : amide:sc= -0.426 K(o=-0.43,f=-2.2!) USER MOD Single : A 54 THR OG1 : rot -179:sc= 1.63 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 157:sc= -0.0471 (180deg=-0.336) USER MOD Single : A 60 HIS : no HD1:sc= -7.83! C(o=-7.8!,f=-6!) USER MOD Single : A 62 GLN : amide:sc= -0.752 X(o=-0.75,f=-1.2) USER MOD Single : A 64 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0131) USER MOD ----------------------------------------------------------------- ATOM 134 N THR A 11 12.054 -3.080 -7.201 1.00 0.00 N ATOM 135 CA THR A 11 12.235 -2.076 -8.242 1.00 0.00 C ATOM 136 C THR A 11 11.018 -1.165 -8.345 1.00 0.00 C ATOM 137 O THR A 11 9.888 -1.591 -8.102 1.00 0.00 O ATOM 138 CB THR A 11 12.492 -2.729 -9.613 1.00 0.00 C ATOM 139 OG1 THR A 11 12.188 -1.802 -10.661 1.00 0.00 O ATOM 140 CG2 THR A 11 11.650 -3.985 -9.780 1.00 0.00 C ATOM 0 HA THR A 11 13.106 -1.483 -7.962 1.00 0.00 H new ATOM 0 HB THR A 11 13.545 -3.006 -9.668 1.00 0.00 H new ATOM 0 HG1 THR A 11 12.356 -2.224 -11.530 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.848 -4.429 -10.756 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.904 -4.700 -8.998 1.00 0.00 H new ATOM 0 HG23 THR A 11 10.593 -3.727 -9.707 1.00 0.00 H new ATOM 148 N LYS A 12 11.253 0.092 -8.707 1.00 0.00 N ATOM 149 CA LYS A 12 10.175 1.064 -8.844 1.00 0.00 C ATOM 150 C LYS A 12 8.904 0.397 -9.359 1.00 0.00 C ATOM 151 O LYS A 12 7.837 0.532 -8.762 1.00 0.00 O ATOM 152 CB LYS A 12 10.594 2.189 -9.793 1.00 0.00 C ATOM 153 CG LYS A 12 9.450 3.105 -10.193 1.00 0.00 C ATOM 154 CD LYS A 12 9.950 4.486 -10.581 1.00 0.00 C ATOM 155 CE LYS A 12 10.341 5.301 -9.358 1.00 0.00 C ATOM 156 NZ LYS A 12 9.165 5.610 -8.498 1.00 0.00 N ATOM 0 H LYS A 12 12.182 0.461 -8.911 1.00 0.00 H new ATOM 0 HA LYS A 12 9.970 1.484 -7.859 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.374 2.783 -9.317 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.029 1.752 -10.691 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.907 2.666 -11.030 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.746 3.191 -9.366 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.809 4.390 -11.245 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.174 5.012 -11.137 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.081 4.751 -8.777 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.812 6.231 -9.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.392 6.410 -7.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.352 5.859 -9.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.928 4.777 -7.922 1.00 0.00 H new ATOM 170 N GLU A 13 9.026 -0.322 -10.470 1.00 0.00 N ATOM 171 CA GLU A 13 7.886 -1.010 -11.064 1.00 0.00 C ATOM 172 C GLU A 13 7.137 -1.827 -10.015 1.00 0.00 C ATOM 173 O GLU A 13 5.960 -1.585 -9.749 1.00 0.00 O ATOM 174 CB GLU A 13 8.348 -1.922 -12.202 1.00 0.00 C ATOM 175 CG GLU A 13 8.374 -1.237 -13.558 1.00 0.00 C ATOM 176 CD GLU A 13 8.948 -2.122 -14.648 1.00 0.00 C ATOM 177 OE1 GLU A 13 10.103 -2.573 -14.497 1.00 0.00 O ATOM 178 OE2 GLU A 13 8.244 -2.363 -15.650 1.00 0.00 O ATOM 0 H GLU A 13 9.903 -0.443 -10.977 1.00 0.00 H new ATOM 0 HA GLU A 13 7.208 -0.256 -11.465 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.346 -2.296 -11.974 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.687 -2.787 -12.254 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.361 -0.941 -13.831 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.965 -0.324 -13.488 1.00 0.00 H new ATOM 185 N GLN A 14 7.829 -2.796 -9.424 1.00 0.00 N ATOM 186 CA GLN A 14 7.229 -3.650 -8.405 1.00 0.00 C ATOM 187 C GLN A 14 6.565 -2.814 -7.316 1.00 0.00 C ATOM 188 O GLN A 14 5.366 -2.941 -7.065 1.00 0.00 O ATOM 189 CB GLN A 14 8.289 -4.564 -7.787 1.00 0.00 C ATOM 190 CG GLN A 14 8.838 -5.599 -8.756 1.00 0.00 C ATOM 191 CD GLN A 14 10.006 -6.375 -8.179 1.00 0.00 C ATOM 192 OE1 GLN A 14 10.934 -5.795 -7.616 1.00 0.00 O ATOM 193 NE2 GLN A 14 9.965 -7.695 -8.317 1.00 0.00 N ATOM 0 H GLN A 14 8.804 -3.009 -9.633 1.00 0.00 H new ATOM 0 HA GLN A 14 6.465 -4.263 -8.884 1.00 0.00 H new ATOM 0 HB2 GLN A 14 9.112 -3.953 -7.416 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.859 -5.076 -6.926 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.044 -6.294 -9.028 1.00 0.00 H new ATOM 0 HG3 GLN A 14 9.154 -5.101 -9.673 1.00 0.00 H new ATOM 0 HE21 GLN A 14 9.176 -8.134 -8.791 1.00 0.00 H new ATOM 0 HE22 GLN A 14 10.723 -8.270 -7.949 1.00 0.00 H new ATOM 202 N LEU A 15 7.351 -1.958 -6.672 1.00 0.00 N ATOM 203 CA LEU A 15 6.839 -1.101 -5.608 1.00 0.00 C ATOM 204 C LEU A 15 5.589 -0.355 -6.065 1.00 0.00 C ATOM 205 O LEU A 15 4.659 -0.148 -5.286 1.00 0.00 O ATOM 206 CB LEU A 15 7.912 -0.102 -5.171 1.00 0.00 C ATOM 207 CG LEU A 15 8.974 -0.636 -4.210 1.00 0.00 C ATOM 208 CD1 LEU A 15 9.852 0.498 -3.702 1.00 0.00 C ATOM 209 CD2 LEU A 15 8.321 -1.369 -3.047 1.00 0.00 C ATOM 0 H LEU A 15 8.345 -1.839 -6.868 1.00 0.00 H new ATOM 0 HA LEU A 15 6.573 -1.733 -4.761 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.414 0.275 -6.062 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.418 0.748 -4.700 1.00 0.00 H new ATOM 0 HG LEU A 15 9.604 -1.342 -4.751 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.602 0.099 -3.019 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.348 0.980 -4.545 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.236 1.228 -3.178 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.092 -1.742 -2.373 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.667 -0.685 -2.507 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.735 -2.206 -3.427 1.00 0.00 H new ATOM 221 N ALA A 16 5.574 0.045 -7.332 1.00 0.00 N ATOM 222 CA ALA A 16 4.437 0.763 -7.894 1.00 0.00 C ATOM 223 C ALA A 16 3.134 0.011 -7.644 1.00 0.00 C ATOM 224 O ALA A 16 2.161 0.583 -7.153 1.00 0.00 O ATOM 225 CB ALA A 16 4.640 0.991 -9.384 1.00 0.00 C ATOM 0 H ALA A 16 6.337 -0.116 -7.989 1.00 0.00 H new ATOM 0 HA ALA A 16 4.368 1.730 -7.396 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.783 1.528 -9.790 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.545 1.578 -9.542 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.738 0.030 -9.889 1.00 0.00 H new ATOM 231 N ILE A 17 3.124 -1.273 -7.985 1.00 0.00 N ATOM 232 CA ILE A 17 1.940 -2.103 -7.797 1.00 0.00 C ATOM 233 C ILE A 17 1.537 -2.161 -6.328 1.00 0.00 C ATOM 234 O ILE A 17 0.368 -2.371 -6.001 1.00 0.00 O ATOM 235 CB ILE A 17 2.170 -3.537 -8.311 1.00 0.00 C ATOM 236 CG1 ILE A 17 2.233 -3.549 -9.840 1.00 0.00 C ATOM 237 CG2 ILE A 17 1.069 -4.461 -7.813 1.00 0.00 C ATOM 238 CD1 ILE A 17 3.077 -4.673 -10.400 1.00 0.00 C ATOM 0 H ILE A 17 3.922 -1.761 -8.393 1.00 0.00 H new ATOM 0 HA ILE A 17 1.138 -1.643 -8.374 1.00 0.00 H new ATOM 0 HB ILE A 17 3.123 -3.898 -7.924 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.221 -3.632 -10.237 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.634 -2.597 -10.187 1.00 0.00 H new ATOM 0 HG21 ILE A 17 1.245 -5.470 -8.184 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.067 -4.471 -6.723 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.104 -4.105 -8.174 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.077 -4.620 -11.489 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.099 -4.579 -10.032 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.664 -5.631 -10.083 1.00 0.00 H new ATOM 250 N LEU A 18 2.511 -1.971 -5.445 1.00 0.00 N ATOM 251 CA LEU A 18 2.258 -1.999 -4.008 1.00 0.00 C ATOM 252 C LEU A 18 1.663 -0.677 -3.534 1.00 0.00 C ATOM 253 O LEU A 18 0.623 -0.652 -2.875 1.00 0.00 O ATOM 254 CB LEU A 18 3.553 -2.290 -3.248 1.00 0.00 C ATOM 255 CG LEU A 18 3.862 -3.765 -2.988 1.00 0.00 C ATOM 256 CD1 LEU A 18 5.274 -3.927 -2.446 1.00 0.00 C ATOM 257 CD2 LEU A 18 2.846 -4.360 -2.024 1.00 0.00 C ATOM 0 H LEU A 18 3.483 -1.796 -5.698 1.00 0.00 H new ATOM 0 HA LEU A 18 1.539 -2.793 -3.806 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.383 -1.859 -3.807 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.512 -1.774 -2.289 1.00 0.00 H new ATOM 0 HG LEU A 18 3.794 -4.303 -3.933 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.476 -4.983 -2.267 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.989 -3.539 -3.171 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.370 -3.376 -1.511 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.081 -5.410 -1.850 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.881 -3.819 -1.078 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.847 -4.278 -2.452 1.00 0.00 H new ATOM 269 N LYS A 19 2.328 0.422 -3.875 1.00 0.00 N ATOM 270 CA LYS A 19 1.864 1.749 -3.488 1.00 0.00 C ATOM 271 C LYS A 19 0.364 1.891 -3.725 1.00 0.00 C ATOM 272 O LYS A 19 -0.346 2.495 -2.921 1.00 0.00 O ATOM 273 CB LYS A 19 2.620 2.824 -4.273 1.00 0.00 C ATOM 274 CG LYS A 19 4.092 2.919 -3.912 1.00 0.00 C ATOM 275 CD LYS A 19 4.736 4.155 -4.517 1.00 0.00 C ATOM 276 CE LYS A 19 6.252 4.036 -4.547 1.00 0.00 C ATOM 277 NZ LYS A 19 6.736 3.414 -5.811 1.00 0.00 N ATOM 0 H LYS A 19 3.191 0.420 -4.419 1.00 0.00 H new ATOM 0 HA LYS A 19 2.059 1.880 -2.424 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.529 2.615 -5.339 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.148 3.790 -4.096 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.201 2.945 -2.828 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.612 2.028 -4.263 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.362 4.303 -5.530 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.450 5.035 -3.940 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.696 5.025 -4.436 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.586 3.440 -3.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.774 3.351 -5.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.333 2.460 -5.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.439 3.996 -6.620 1.00 0.00 H new ATOM 291 N SER A 20 -0.111 1.331 -4.832 1.00 0.00 N ATOM 292 CA SER A 20 -1.527 1.397 -5.175 1.00 0.00 C ATOM 293 C SER A 20 -2.355 0.520 -4.241 1.00 0.00 C ATOM 294 O SER A 20 -3.485 0.861 -3.890 1.00 0.00 O ATOM 295 CB SER A 20 -1.743 0.962 -6.626 1.00 0.00 C ATOM 296 OG SER A 20 -3.056 1.271 -7.061 1.00 0.00 O ATOM 0 H SER A 20 0.463 0.826 -5.507 1.00 0.00 H new ATOM 0 HA SER A 20 -1.855 2.430 -5.060 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.017 1.459 -7.270 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.569 -0.110 -6.717 1.00 0.00 H new ATOM 0 HG SER A 20 -3.168 0.985 -7.991 1.00 0.00 H new ATOM 302 N PHE A 21 -1.784 -0.611 -3.842 1.00 0.00 N ATOM 303 CA PHE A 21 -2.468 -1.539 -2.949 1.00 0.00 C ATOM 304 C PHE A 21 -2.563 -0.966 -1.538 1.00 0.00 C ATOM 305 O PHE A 21 -3.620 -1.008 -0.908 1.00 0.00 O ATOM 306 CB PHE A 21 -1.736 -2.883 -2.917 1.00 0.00 C ATOM 307 CG PHE A 21 -2.607 -4.030 -2.493 1.00 0.00 C ATOM 308 CD1 PHE A 21 -2.980 -4.181 -1.167 1.00 0.00 C ATOM 309 CD2 PHE A 21 -3.054 -4.958 -3.420 1.00 0.00 C ATOM 310 CE1 PHE A 21 -3.782 -5.235 -0.773 1.00 0.00 C ATOM 311 CE2 PHE A 21 -3.856 -6.014 -3.032 1.00 0.00 C ATOM 312 CZ PHE A 21 -4.220 -6.154 -1.707 1.00 0.00 C ATOM 0 H PHE A 21 -0.849 -0.907 -4.123 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.478 -1.692 -3.329 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.332 -3.091 -3.908 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.888 -2.810 -2.236 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.640 -3.466 -0.432 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.772 -4.855 -4.457 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.066 -5.340 0.264 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.198 -6.730 -3.765 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.845 -6.980 -1.402 1.00 0.00 H new ATOM 322 N PHE A 22 -1.450 -0.430 -1.047 1.00 0.00 N ATOM 323 CA PHE A 22 -1.407 0.151 0.290 1.00 0.00 C ATOM 324 C PHE A 22 -2.510 1.190 0.468 1.00 0.00 C ATOM 325 O PHE A 22 -3.193 1.218 1.492 1.00 0.00 O ATOM 326 CB PHE A 22 -0.041 0.792 0.546 1.00 0.00 C ATOM 327 CG PHE A 22 0.139 1.275 1.957 1.00 0.00 C ATOM 328 CD1 PHE A 22 0.237 0.374 3.005 1.00 0.00 C ATOM 329 CD2 PHE A 22 0.210 2.631 2.235 1.00 0.00 C ATOM 330 CE1 PHE A 22 0.402 0.817 4.304 1.00 0.00 C ATOM 331 CE2 PHE A 22 0.375 3.080 3.532 1.00 0.00 C ATOM 332 CZ PHE A 22 0.472 2.171 4.567 1.00 0.00 C ATOM 0 H PHE A 22 -0.566 -0.386 -1.555 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.567 -0.650 1.012 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.740 0.068 0.316 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.091 1.631 -0.137 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.184 -0.686 2.805 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.136 3.345 1.429 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.476 0.105 5.113 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.428 4.139 3.735 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.602 2.519 5.581 1.00 0.00 H new ATOM 342 N LEU A 23 -2.677 2.044 -0.537 1.00 0.00 N ATOM 343 CA LEU A 23 -3.697 3.086 -0.492 1.00 0.00 C ATOM 344 C LEU A 23 -5.087 2.481 -0.322 1.00 0.00 C ATOM 345 O LEU A 23 -5.827 2.851 0.590 1.00 0.00 O ATOM 346 CB LEU A 23 -3.648 3.929 -1.768 1.00 0.00 C ATOM 347 CG LEU A 23 -2.301 4.575 -2.094 1.00 0.00 C ATOM 348 CD1 LEU A 23 -2.132 4.725 -3.598 1.00 0.00 C ATOM 349 CD2 LEU A 23 -2.175 5.925 -1.404 1.00 0.00 C ATOM 0 H LEU A 23 -2.120 2.035 -1.391 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.492 3.725 0.367 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.938 3.298 -2.608 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.397 4.717 -1.688 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.509 3.925 -1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.168 5.186 -3.812 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.177 3.743 -4.069 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.930 5.353 -3.993 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.210 6.370 -1.648 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.974 6.584 -1.744 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.250 5.791 -0.325 1.00 0.00 H new ATOM 361 N GLN A 24 -5.433 1.549 -1.204 1.00 0.00 N ATOM 362 CA GLN A 24 -6.734 0.892 -1.149 1.00 0.00 C ATOM 363 C GLN A 24 -6.939 0.201 0.195 1.00 0.00 C ATOM 364 O GLN A 24 -8.064 0.100 0.687 1.00 0.00 O ATOM 365 CB GLN A 24 -6.863 -0.125 -2.284 1.00 0.00 C ATOM 366 CG GLN A 24 -6.976 0.510 -3.660 1.00 0.00 C ATOM 367 CD GLN A 24 -8.172 1.435 -3.780 1.00 0.00 C ATOM 368 OE1 GLN A 24 -8.027 2.657 -3.794 1.00 0.00 O ATOM 369 NE2 GLN A 24 -9.363 0.854 -3.867 1.00 0.00 N ATOM 0 H GLN A 24 -4.832 1.232 -1.964 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.504 1.655 -1.265 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.997 -0.786 -2.268 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.741 -0.746 -2.106 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.066 1.070 -3.873 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.051 -0.275 -4.413 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.437 -0.163 -3.851 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.204 1.425 -3.949 1.00 0.00 H new ATOM 378 N CYS A 25 -5.846 -0.272 0.783 1.00 0.00 N ATOM 379 CA CYS A 25 -5.906 -0.955 2.071 1.00 0.00 C ATOM 380 C CYS A 25 -4.537 -0.970 2.743 1.00 0.00 C ATOM 381 O CYS A 25 -3.599 -1.593 2.247 1.00 0.00 O ATOM 382 CB CYS A 25 -6.414 -2.387 1.889 1.00 0.00 C ATOM 383 SG CYS A 25 -8.214 -2.544 1.943 1.00 0.00 S ATOM 0 H CYS A 25 -4.908 -0.195 0.389 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.599 -0.410 2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.055 -2.770 0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.982 -3.016 2.667 1.00 0.00 H new ATOM 0 HG CYS A 25 -8.758 -1.479 1.433 1.00 0.00 H new ATOM 389 N GLN A 26 -4.431 -0.278 3.873 1.00 0.00 N ATOM 390 CA GLN A 26 -3.176 -0.209 4.611 1.00 0.00 C ATOM 391 C GLN A 26 -2.812 -1.571 5.193 1.00 0.00 C ATOM 392 O GLN A 26 -1.656 -1.822 5.534 1.00 0.00 O ATOM 393 CB GLN A 26 -3.275 0.827 5.732 1.00 0.00 C ATOM 394 CG GLN A 26 -3.219 2.264 5.238 1.00 0.00 C ATOM 395 CD GLN A 26 -4.557 2.757 4.723 1.00 0.00 C ATOM 396 OE1 GLN A 26 -5.487 2.985 5.497 1.00 0.00 O ATOM 397 NE2 GLN A 26 -4.661 2.924 3.410 1.00 0.00 N ATOM 0 H GLN A 26 -5.199 0.242 4.297 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.391 0.091 3.917 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.207 0.674 6.275 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.463 0.663 6.440 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.886 2.911 6.050 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.477 2.342 4.443 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.864 2.723 2.806 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.538 3.254 3.006 1.00 0.00 H new ATOM 406 N TRP A 27 -3.805 -2.446 5.304 1.00 0.00 N ATOM 407 CA TRP A 27 -3.588 -3.783 5.845 1.00 0.00 C ATOM 408 C TRP A 27 -4.018 -4.851 4.846 1.00 0.00 C ATOM 409 O TRP A 27 -5.174 -4.892 4.426 1.00 0.00 O ATOM 410 CB TRP A 27 -4.356 -3.955 7.156 1.00 0.00 C ATOM 411 CG TRP A 27 -3.926 -2.998 8.227 1.00 0.00 C ATOM 412 CD1 TRP A 27 -4.084 -1.641 8.225 1.00 0.00 C ATOM 413 CD2 TRP A 27 -3.266 -3.325 9.454 1.00 0.00 C ATOM 414 NE1 TRP A 27 -3.562 -1.106 9.377 1.00 0.00 N ATOM 415 CE2 TRP A 27 -3.054 -2.118 10.148 1.00 0.00 C ATOM 416 CE3 TRP A 27 -2.834 -4.521 10.035 1.00 0.00 C ATOM 417 CZ2 TRP A 27 -2.430 -2.075 11.392 1.00 0.00 C ATOM 418 CZ3 TRP A 27 -2.214 -4.476 11.269 1.00 0.00 C ATOM 419 CH2 TRP A 27 -2.017 -3.260 11.937 1.00 0.00 C ATOM 0 H TRP A 27 -4.768 -2.254 5.027 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.522 -3.901 6.038 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -5.421 -3.821 6.965 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.223 -4.975 7.516 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.551 -1.073 7.434 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.554 -0.115 9.619 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -2.982 -5.463 9.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.277 -1.139 11.909 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -1.875 -5.394 11.727 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.530 -3.258 12.901 1.00 0.00 H new ATOM 430 N ALA A 28 -3.081 -5.714 4.468 1.00 0.00 N ATOM 431 CA ALA A 28 -3.364 -6.784 3.520 1.00 0.00 C ATOM 432 C ALA A 28 -3.407 -8.139 4.217 1.00 0.00 C ATOM 433 O ALA A 28 -2.594 -8.421 5.098 1.00 0.00 O ATOM 434 CB ALA A 28 -2.326 -6.793 2.408 1.00 0.00 C ATOM 0 H ALA A 28 -2.118 -5.693 4.804 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.346 -6.598 3.084 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.550 -7.597 1.707 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.347 -5.838 1.883 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.336 -6.950 2.836 1.00 0.00 H new ATOM 440 N ARG A 29 -4.361 -8.975 3.819 1.00 0.00 N ATOM 441 CA ARG A 29 -4.511 -10.300 4.408 1.00 0.00 C ATOM 442 C ARG A 29 -3.730 -11.340 3.611 1.00 0.00 C ATOM 443 O ARG A 29 -3.297 -11.080 2.488 1.00 0.00 O ATOM 444 CB ARG A 29 -5.988 -10.691 4.467 1.00 0.00 C ATOM 445 CG ARG A 29 -6.813 -9.817 5.397 1.00 0.00 C ATOM 446 CD ARG A 29 -8.190 -10.412 5.646 1.00 0.00 C ATOM 447 NE ARG A 29 -8.861 -9.783 6.781 1.00 0.00 N ATOM 448 CZ ARG A 29 -9.561 -8.658 6.689 1.00 0.00 C ATOM 449 NH1 ARG A 29 -9.680 -8.041 5.522 1.00 0.00 N ATOM 450 NH2 ARG A 29 -10.143 -8.147 7.767 1.00 0.00 N ATOM 0 H ARG A 29 -5.042 -8.758 3.091 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.110 -10.267 5.421 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.410 -10.638 3.463 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.068 -11.729 4.792 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.290 -9.699 6.346 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.918 -8.822 4.965 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.803 -10.295 4.752 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.095 -11.482 5.829 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.788 -10.232 7.694 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.233 -8.430 4.692 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.218 -7.177 5.454 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.053 -8.618 8.667 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.680 -7.283 7.695 1.00 0.00 H new ATOM 464 N ARG A 30 -3.553 -12.519 4.199 1.00 0.00 N ATOM 465 CA ARG A 30 -2.823 -13.598 3.544 1.00 0.00 C ATOM 466 C ARG A 30 -3.470 -13.962 2.212 1.00 0.00 C ATOM 467 O ARG A 30 -2.789 -14.371 1.272 1.00 0.00 O ATOM 468 CB ARG A 30 -2.769 -14.829 4.451 1.00 0.00 C ATOM 469 CG ARG A 30 -4.139 -15.364 4.834 1.00 0.00 C ATOM 470 CD ARG A 30 -4.029 -16.591 5.726 1.00 0.00 C ATOM 471 NE ARG A 30 -3.803 -17.810 4.954 1.00 0.00 N ATOM 472 CZ ARG A 30 -4.754 -18.429 4.263 1.00 0.00 C ATOM 473 NH1 ARG A 30 -5.988 -17.944 4.246 1.00 0.00 N ATOM 474 NH2 ARG A 30 -4.470 -19.534 3.585 1.00 0.00 N ATOM 0 H ARG A 30 -3.905 -12.751 5.128 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.807 -13.252 3.352 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.209 -15.617 3.947 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.220 -14.577 5.358 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.703 -14.587 5.350 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.697 -15.617 3.932 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.211 -16.453 6.433 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.942 -16.697 6.311 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.864 -18.208 4.945 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.209 -17.094 4.764 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.716 -18.421 3.715 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.521 -19.908 3.594 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.201 -20.009 3.055 1.00 0.00 H new ATOM 488 N GLU A 31 -4.789 -13.812 2.139 1.00 0.00 N ATOM 489 CA GLU A 31 -5.528 -14.127 0.922 1.00 0.00 C ATOM 490 C GLU A 31 -5.251 -13.092 -0.165 1.00 0.00 C ATOM 491 O GLU A 31 -5.480 -13.343 -1.348 1.00 0.00 O ATOM 492 CB GLU A 31 -7.029 -14.189 1.212 1.00 0.00 C ATOM 493 CG GLU A 31 -7.631 -12.849 1.598 1.00 0.00 C ATOM 494 CD GLU A 31 -9.121 -12.933 1.863 1.00 0.00 C ATOM 495 OE1 GLU A 31 -9.902 -12.854 0.892 1.00 0.00 O ATOM 496 OE2 GLU A 31 -9.506 -13.078 3.042 1.00 0.00 O ATOM 0 H GLU A 31 -5.368 -13.474 2.908 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.194 -15.101 0.566 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.545 -14.569 0.330 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.206 -14.902 2.017 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.128 -12.472 2.489 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.448 -12.129 0.800 1.00 0.00 H new ATOM 503 N ASP A 32 -4.758 -11.929 0.245 1.00 0.00 N ATOM 504 CA ASP A 32 -4.449 -10.856 -0.693 1.00 0.00 C ATOM 505 C ASP A 32 -2.985 -10.910 -1.118 1.00 0.00 C ATOM 506 O ASP A 32 -2.664 -10.743 -2.295 1.00 0.00 O ATOM 507 CB ASP A 32 -4.760 -9.496 -0.065 1.00 0.00 C ATOM 508 CG ASP A 32 -6.243 -9.178 -0.079 1.00 0.00 C ATOM 509 OD1 ASP A 32 -7.002 -9.860 0.640 1.00 0.00 O ATOM 510 OD2 ASP A 32 -6.643 -8.247 -0.809 1.00 0.00 O ATOM 0 H ASP A 32 -4.564 -11.705 1.221 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.071 -10.990 -1.578 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.398 -9.482 0.963 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.219 -8.718 -0.604 1.00 0.00 H new ATOM 515 N TYR A 33 -2.103 -11.145 -0.154 1.00 0.00 N ATOM 516 CA TYR A 33 -0.672 -11.218 -0.428 1.00 0.00 C ATOM 517 C TYR A 33 -0.382 -12.219 -1.542 1.00 0.00 C ATOM 518 O TYR A 33 0.409 -11.946 -2.444 1.00 0.00 O ATOM 519 CB TYR A 33 0.091 -11.611 0.838 1.00 0.00 C ATOM 520 CG TYR A 33 0.154 -10.511 1.874 1.00 0.00 C ATOM 521 CD1 TYR A 33 0.483 -9.210 1.514 1.00 0.00 C ATOM 522 CD2 TYR A 33 -0.114 -10.773 3.211 1.00 0.00 C ATOM 523 CE1 TYR A 33 0.542 -8.201 2.456 1.00 0.00 C ATOM 524 CE2 TYR A 33 -0.058 -9.770 4.160 1.00 0.00 C ATOM 525 CZ TYR A 33 0.271 -8.486 3.778 1.00 0.00 C ATOM 526 OH TYR A 33 0.328 -7.485 4.720 1.00 0.00 O ATOM 0 H TYR A 33 -2.353 -11.288 0.824 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.339 -10.233 -0.754 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.382 -12.488 1.280 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.106 -11.900 0.565 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.696 -8.983 0.480 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.370 -11.777 3.514 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.799 -7.195 2.159 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.271 -9.990 5.196 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.534 -7.421 5.182 1.00 0.00 H new ATOM 536 N GLN A 34 -1.028 -13.378 -1.471 1.00 0.00 N ATOM 537 CA GLN A 34 -0.840 -14.420 -2.473 1.00 0.00 C ATOM 538 C GLN A 34 -0.952 -13.847 -3.882 1.00 0.00 C ATOM 539 O GLN A 34 -0.409 -14.405 -4.836 1.00 0.00 O ATOM 540 CB GLN A 34 -1.869 -15.535 -2.280 1.00 0.00 C ATOM 541 CG GLN A 34 -3.303 -15.084 -2.501 1.00 0.00 C ATOM 542 CD GLN A 34 -4.240 -16.240 -2.794 1.00 0.00 C ATOM 543 OE1 GLN A 34 -4.660 -16.440 -3.934 1.00 0.00 O ATOM 544 NE2 GLN A 34 -4.572 -17.009 -1.764 1.00 0.00 N ATOM 0 H GLN A 34 -1.686 -13.619 -0.730 1.00 0.00 H new ATOM 0 HA GLN A 34 0.161 -14.833 -2.347 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.643 -16.350 -2.968 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.774 -15.935 -1.270 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.653 -14.553 -1.616 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -3.334 -14.377 -3.330 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -4.200 -16.807 -0.836 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -5.199 -17.802 -1.901 1.00 0.00 H new ATOM 553 N LYS A 35 -1.660 -12.730 -4.006 1.00 0.00 N ATOM 554 CA LYS A 35 -1.843 -12.079 -5.298 1.00 0.00 C ATOM 555 C LYS A 35 -0.674 -11.150 -5.610 1.00 0.00 C ATOM 556 O LYS A 35 -0.179 -11.116 -6.737 1.00 0.00 O ATOM 557 CB LYS A 35 -3.154 -11.290 -5.313 1.00 0.00 C ATOM 558 CG LYS A 35 -3.467 -10.657 -6.658 1.00 0.00 C ATOM 559 CD LYS A 35 -4.257 -9.368 -6.497 1.00 0.00 C ATOM 560 CE LYS A 35 -5.751 -9.637 -6.408 1.00 0.00 C ATOM 561 NZ LYS A 35 -6.301 -10.141 -7.698 1.00 0.00 N ATOM 0 H LYS A 35 -2.117 -12.256 -3.227 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.883 -12.853 -6.064 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.972 -11.955 -5.035 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.107 -10.508 -4.555 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.538 -10.451 -7.190 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.035 -11.359 -7.268 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.926 -8.847 -5.599 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.055 -8.708 -7.341 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.943 -10.367 -5.621 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.269 -8.721 -6.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.322 -9.948 -7.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.826 -9.661 -8.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.139 -11.166 -7.768 1.00 0.00 H new ATOM 575 N LEU A 36 -0.238 -10.398 -4.606 1.00 0.00 N ATOM 576 CA LEU A 36 0.875 -9.470 -4.773 1.00 0.00 C ATOM 577 C LEU A 36 2.096 -10.180 -5.347 1.00 0.00 C ATOM 578 O LEU A 36 2.781 -9.649 -6.220 1.00 0.00 O ATOM 579 CB LEU A 36 1.230 -8.822 -3.433 1.00 0.00 C ATOM 580 CG LEU A 36 0.239 -7.785 -2.905 1.00 0.00 C ATOM 581 CD1 LEU A 36 0.568 -7.415 -1.467 1.00 0.00 C ATOM 582 CD2 LEU A 36 0.241 -6.547 -3.790 1.00 0.00 C ATOM 0 H LEU A 36 -0.638 -10.412 -3.668 1.00 0.00 H new ATOM 0 HA LEU A 36 0.567 -8.695 -5.474 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.332 -9.610 -2.687 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.206 -8.346 -3.530 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.760 -8.221 -2.926 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.148 -6.676 -1.109 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.514 -8.306 -0.841 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.574 -6.998 -1.420 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.470 -5.819 -3.399 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.239 -6.109 -3.801 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.044 -6.825 -4.805 1.00 0.00 H new ATOM 594 N GLU A 37 2.361 -11.385 -4.852 1.00 0.00 N ATOM 595 CA GLU A 37 3.499 -12.169 -5.317 1.00 0.00 C ATOM 596 C GLU A 37 3.317 -12.580 -6.775 1.00 0.00 C ATOM 597 O GLU A 37 4.230 -13.123 -7.396 1.00 0.00 O ATOM 598 CB GLU A 37 3.682 -13.412 -4.444 1.00 0.00 C ATOM 599 CG GLU A 37 5.005 -14.124 -4.669 1.00 0.00 C ATOM 600 CD GLU A 37 4.911 -15.619 -4.433 1.00 0.00 C ATOM 601 OE1 GLU A 37 4.048 -16.266 -5.062 1.00 0.00 O ATOM 602 OE2 GLU A 37 5.701 -16.141 -3.618 1.00 0.00 O ATOM 0 H GLU A 37 1.803 -11.839 -4.129 1.00 0.00 H new ATOM 0 HA GLU A 37 4.391 -11.547 -5.241 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.608 -13.123 -3.396 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.866 -14.108 -4.641 1.00 0.00 H new ATOM 0 HG2 GLU A 37 5.342 -13.942 -5.689 1.00 0.00 H new ATOM 0 HG3 GLU A 37 5.758 -13.702 -4.004 1.00 0.00 H new ATOM 609 N GLN A 38 2.131 -12.316 -7.314 1.00 0.00 N ATOM 610 CA GLN A 38 1.828 -12.660 -8.699 1.00 0.00 C ATOM 611 C GLN A 38 1.934 -11.434 -9.600 1.00 0.00 C ATOM 612 O GLN A 38 2.213 -11.552 -10.793 1.00 0.00 O ATOM 613 CB GLN A 38 0.426 -13.263 -8.802 1.00 0.00 C ATOM 614 CG GLN A 38 0.110 -13.837 -10.173 1.00 0.00 C ATOM 615 CD GLN A 38 0.557 -15.278 -10.320 1.00 0.00 C ATOM 616 OE1 GLN A 38 1.318 -15.791 -9.499 1.00 0.00 O ATOM 617 NE2 GLN A 38 0.085 -15.940 -11.370 1.00 0.00 N ATOM 0 H GLN A 38 1.365 -11.866 -6.814 1.00 0.00 H new ATOM 0 HA GLN A 38 2.558 -13.397 -9.032 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.322 -14.050 -8.055 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.309 -12.495 -8.560 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.964 -13.774 -10.350 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.596 -13.230 -10.937 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.543 -15.475 -12.025 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.351 -16.913 -11.521 1.00 0.00 H new ATOM 626 N ILE A 39 1.711 -10.259 -9.021 1.00 0.00 N ATOM 627 CA ILE A 39 1.782 -9.012 -9.772 1.00 0.00 C ATOM 628 C ILE A 39 3.164 -8.378 -9.654 1.00 0.00 C ATOM 629 O ILE A 39 3.756 -7.960 -10.650 1.00 0.00 O ATOM 630 CB ILE A 39 0.724 -8.003 -9.289 1.00 0.00 C ATOM 631 CG1 ILE A 39 0.409 -8.229 -7.809 1.00 0.00 C ATOM 632 CG2 ILE A 39 -0.540 -8.118 -10.129 1.00 0.00 C ATOM 633 CD1 ILE A 39 -0.405 -7.115 -7.188 1.00 0.00 C ATOM 0 H ILE A 39 1.480 -10.145 -8.034 1.00 0.00 H new ATOM 0 HA ILE A 39 1.586 -9.260 -10.815 1.00 0.00 H new ATOM 0 HB ILE A 39 1.124 -6.996 -9.406 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -0.133 -9.168 -7.700 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.344 -8.335 -7.259 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.279 -7.398 -9.775 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.303 -7.912 -11.173 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.945 -9.126 -10.041 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.591 -7.342 -6.138 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.144 -6.177 -7.265 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -1.356 -7.023 -7.713 1.00 0.00 H new ATOM 645 N THR A 40 3.676 -8.310 -8.428 1.00 0.00 N ATOM 646 CA THR A 40 4.988 -7.728 -8.179 1.00 0.00 C ATOM 647 C THR A 40 6.091 -8.768 -8.341 1.00 0.00 C ATOM 648 O THR A 40 7.253 -8.427 -8.555 1.00 0.00 O ATOM 649 CB THR A 40 5.074 -7.121 -6.766 1.00 0.00 C ATOM 650 OG1 THR A 40 4.710 -8.102 -5.788 1.00 0.00 O ATOM 651 CG2 THR A 40 4.163 -5.910 -6.641 1.00 0.00 C ATOM 0 H THR A 40 3.201 -8.651 -7.592 1.00 0.00 H new ATOM 0 HA THR A 40 5.128 -6.937 -8.916 1.00 0.00 H new ATOM 0 HB THR A 40 6.102 -6.802 -6.594 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.787 -8.392 -5.944 1.00 0.00 H new ATOM 0 HG21 THR A 40 4.241 -5.499 -5.635 1.00 0.00 H new ATOM 0 HG22 THR A 40 4.462 -5.153 -7.366 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.132 -6.209 -6.832 1.00 0.00 H new ATOM 659 N GLY A 41 5.718 -10.040 -8.238 1.00 0.00 N ATOM 660 CA GLY A 41 6.688 -11.111 -8.376 1.00 0.00 C ATOM 661 C GLY A 41 7.555 -11.270 -7.144 1.00 0.00 C ATOM 662 O GLY A 41 8.392 -12.172 -7.076 1.00 0.00 O ATOM 0 H GLY A 41 4.762 -10.348 -8.062 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.165 -12.047 -8.572 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.323 -10.913 -9.240 1.00 0.00 H new ATOM 666 N LEU A 42 7.359 -10.392 -6.167 1.00 0.00 N ATOM 667 CA LEU A 42 8.132 -10.438 -4.930 1.00 0.00 C ATOM 668 C LEU A 42 7.556 -11.470 -3.966 1.00 0.00 C ATOM 669 O LEU A 42 6.341 -11.610 -3.821 1.00 0.00 O ATOM 670 CB LEU A 42 8.153 -9.059 -4.267 1.00 0.00 C ATOM 671 CG LEU A 42 8.709 -7.915 -5.115 1.00 0.00 C ATOM 672 CD1 LEU A 42 8.157 -6.580 -4.639 1.00 0.00 C ATOM 673 CD2 LEU A 42 10.231 -7.911 -5.072 1.00 0.00 C ATOM 0 H LEU A 42 6.672 -9.639 -6.207 1.00 0.00 H new ATOM 0 HA LEU A 42 9.152 -10.730 -5.179 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.135 -8.804 -3.972 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.742 -9.127 -3.353 1.00 0.00 H new ATOM 0 HG LEU A 42 8.394 -8.067 -6.147 1.00 0.00 H new ATOM 0 HD11 LEU A 42 8.564 -5.778 -5.254 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.070 -6.585 -4.722 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.441 -6.419 -3.599 1.00 0.00 H new ATOM 0 HD21 LEU A 42 10.610 -7.090 -5.681 1.00 0.00 H new ATOM 0 HD22 LEU A 42 10.566 -7.784 -4.042 1.00 0.00 H new ATOM 0 HD23 LEU A 42 10.608 -8.856 -5.462 1.00 0.00 H new ATOM 685 N PRO A 43 8.447 -12.209 -3.289 1.00 0.00 N ATOM 686 CA PRO A 43 8.050 -13.239 -2.324 1.00 0.00 C ATOM 687 C PRO A 43 7.028 -12.726 -1.315 1.00 0.00 C ATOM 688 O PRO A 43 7.090 -11.574 -0.886 1.00 0.00 O ATOM 689 CB PRO A 43 9.364 -13.592 -1.622 1.00 0.00 C ATOM 690 CG PRO A 43 10.426 -13.238 -2.605 1.00 0.00 C ATOM 691 CD PRO A 43 9.910 -12.096 -3.412 1.00 0.00 C ATOM 0 HA PRO A 43 7.568 -14.088 -2.809 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.480 -13.031 -0.695 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.402 -14.650 -1.362 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.349 -12.963 -2.094 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.658 -14.089 -3.245 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.271 -11.141 -3.030 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.230 -12.164 -4.452 1.00 0.00 H new ATOM 699 N ARG A 44 6.088 -13.588 -0.941 1.00 0.00 N ATOM 700 CA ARG A 44 5.052 -13.221 0.017 1.00 0.00 C ATOM 701 C ARG A 44 5.663 -12.573 1.256 1.00 0.00 C ATOM 702 O ARG A 44 5.177 -11.560 1.759 1.00 0.00 O ATOM 703 CB ARG A 44 4.241 -14.454 0.420 1.00 0.00 C ATOM 704 CG ARG A 44 4.138 -15.501 -0.677 1.00 0.00 C ATOM 705 CD ARG A 44 3.037 -16.508 -0.384 1.00 0.00 C ATOM 706 NE ARG A 44 2.520 -17.124 -1.603 1.00 0.00 N ATOM 707 CZ ARG A 44 1.555 -18.037 -1.613 1.00 0.00 C ATOM 708 NH1 ARG A 44 1.005 -18.438 -0.475 1.00 0.00 N ATOM 709 NH2 ARG A 44 1.138 -18.550 -2.764 1.00 0.00 N ATOM 0 H ARG A 44 6.023 -14.545 -1.287 1.00 0.00 H new ATOM 0 HA ARG A 44 4.389 -12.499 -0.460 1.00 0.00 H new ATOM 0 HB2 ARG A 44 4.697 -14.906 1.301 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.237 -14.140 0.707 1.00 0.00 H new ATOM 0 HG2 ARG A 44 3.941 -15.012 -1.631 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.091 -16.021 -0.776 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.422 -17.283 0.279 1.00 0.00 H new ATOM 0 HD3 ARG A 44 2.223 -16.012 0.145 1.00 0.00 H new ATOM 0 HE ARG A 44 2.922 -16.838 -2.496 1.00 0.00 H new ATOM 0 HH11 ARG A 44 1.323 -18.045 0.411 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.264 -19.139 -0.486 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.559 -18.243 -3.641 1.00 0.00 H new ATOM 0 HH22 ARG A 44 0.397 -19.251 -2.771 1.00 0.00 H new ATOM 723 N PRO A 45 6.752 -13.170 1.760 1.00 0.00 N ATOM 724 CA PRO A 45 7.452 -12.668 2.947 1.00 0.00 C ATOM 725 C PRO A 45 8.114 -11.316 2.700 1.00 0.00 C ATOM 726 O PRO A 45 8.382 -10.567 3.639 1.00 0.00 O ATOM 727 CB PRO A 45 8.511 -13.741 3.214 1.00 0.00 C ATOM 728 CG PRO A 45 8.061 -14.922 2.426 1.00 0.00 C ATOM 729 CD PRO A 45 7.386 -14.381 1.212 1.00 0.00 C ATOM 0 HA PRO A 45 6.772 -12.503 3.783 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.500 -13.408 2.899 1.00 0.00 H new ATOM 0 HB3 PRO A 45 8.577 -13.976 4.276 1.00 0.00 H new ATOM 0 HG2 PRO A 45 8.907 -15.552 2.152 1.00 0.00 H new ATOM 0 HG3 PRO A 45 7.378 -15.541 3.008 1.00 0.00 H new ATOM 0 HD2 PRO A 45 8.093 -14.152 0.415 1.00 0.00 H new ATOM 0 HD3 PRO A 45 6.656 -15.078 0.800 1.00 0.00 H new ATOM 737 N GLU A 46 8.374 -11.012 1.433 1.00 0.00 N ATOM 738 CA GLU A 46 9.005 -9.750 1.065 1.00 0.00 C ATOM 739 C GLU A 46 7.975 -8.626 0.996 1.00 0.00 C ATOM 740 O GLU A 46 8.298 -7.459 1.221 1.00 0.00 O ATOM 741 CB GLU A 46 9.719 -9.885 -0.282 1.00 0.00 C ATOM 742 CG GLU A 46 10.900 -8.943 -0.441 1.00 0.00 C ATOM 743 CD GLU A 46 11.829 -9.357 -1.566 1.00 0.00 C ATOM 744 OE1 GLU A 46 11.986 -10.576 -1.787 1.00 0.00 O ATOM 745 OE2 GLU A 46 12.399 -8.462 -2.225 1.00 0.00 O ATOM 0 H GLU A 46 8.158 -11.622 0.644 1.00 0.00 H new ATOM 0 HA GLU A 46 9.737 -9.502 1.833 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.066 -10.912 -0.399 1.00 0.00 H new ATOM 0 HB3 GLU A 46 9.004 -9.697 -1.083 1.00 0.00 H new ATOM 0 HG2 GLU A 46 10.533 -7.934 -0.631 1.00 0.00 H new ATOM 0 HG3 GLU A 46 11.460 -8.908 0.493 1.00 0.00 H new ATOM 752 N ILE A 47 6.735 -8.987 0.685 1.00 0.00 N ATOM 753 CA ILE A 47 5.657 -8.010 0.587 1.00 0.00 C ATOM 754 C ILE A 47 4.998 -7.781 1.943 1.00 0.00 C ATOM 755 O ILE A 47 4.824 -6.641 2.375 1.00 0.00 O ATOM 756 CB ILE A 47 4.584 -8.455 -0.424 1.00 0.00 C ATOM 757 CG1 ILE A 47 5.242 -8.999 -1.694 1.00 0.00 C ATOM 758 CG2 ILE A 47 3.657 -7.295 -0.757 1.00 0.00 C ATOM 759 CD1 ILE A 47 4.257 -9.577 -2.685 1.00 0.00 C ATOM 0 H ILE A 47 6.451 -9.949 0.497 1.00 0.00 H new ATOM 0 HA ILE A 47 6.106 -7.079 0.242 1.00 0.00 H new ATOM 0 HB ILE A 47 3.991 -9.252 0.025 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.801 -8.197 -2.176 1.00 0.00 H new ATOM 0 HG13 ILE A 47 5.962 -9.769 -1.419 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.904 -7.625 -1.473 1.00 0.00 H new ATOM 0 HG22 ILE A 47 3.166 -6.949 0.153 1.00 0.00 H new ATOM 0 HG23 ILE A 47 4.236 -6.479 -1.190 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.794 -9.943 -3.560 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.715 -10.401 -2.221 1.00 0.00 H new ATOM 0 HD13 ILE A 47 3.551 -8.804 -2.990 1.00 0.00 H new ATOM 771 N ILE A 48 4.636 -8.872 2.610 1.00 0.00 N ATOM 772 CA ILE A 48 3.999 -8.789 3.919 1.00 0.00 C ATOM 773 C ILE A 48 4.739 -7.816 4.830 1.00 0.00 C ATOM 774 O ILE A 48 4.120 -7.054 5.572 1.00 0.00 O ATOM 775 CB ILE A 48 3.937 -10.168 4.602 1.00 0.00 C ATOM 776 CG1 ILE A 48 3.146 -11.154 3.740 1.00 0.00 C ATOM 777 CG2 ILE A 48 3.314 -10.047 5.985 1.00 0.00 C ATOM 778 CD1 ILE A 48 3.551 -12.597 3.945 1.00 0.00 C ATOM 0 H ILE A 48 4.773 -9.823 2.266 1.00 0.00 H new ATOM 0 HA ILE A 48 2.984 -8.428 3.754 1.00 0.00 H new ATOM 0 HB ILE A 48 4.953 -10.547 4.714 1.00 0.00 H new ATOM 0 HG12 ILE A 48 2.084 -11.048 3.963 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.279 -10.894 2.690 1.00 0.00 H new ATOM 0 HG21 ILE A 48 3.277 -11.030 6.455 1.00 0.00 H new ATOM 0 HG22 ILE A 48 3.915 -9.374 6.597 1.00 0.00 H new ATOM 0 HG23 ILE A 48 2.303 -9.650 5.895 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.949 -13.239 3.302 1.00 0.00 H new ATOM 0 HD12 ILE A 48 4.605 -12.718 3.694 1.00 0.00 H new ATOM 0 HD13 ILE A 48 3.392 -12.875 4.987 1.00 0.00 H new ATOM 790 N GLN A 49 6.066 -7.847 4.767 1.00 0.00 N ATOM 791 CA GLN A 49 6.890 -6.965 5.586 1.00 0.00 C ATOM 792 C GLN A 49 6.845 -5.534 5.061 1.00 0.00 C ATOM 793 O GLN A 49 6.734 -4.583 5.834 1.00 0.00 O ATOM 794 CB GLN A 49 8.336 -7.465 5.614 1.00 0.00 C ATOM 795 CG GLN A 49 9.159 -6.882 6.752 1.00 0.00 C ATOM 796 CD GLN A 49 9.766 -5.538 6.404 1.00 0.00 C ATOM 797 OE1 GLN A 49 10.007 -5.236 5.235 1.00 0.00 O ATOM 798 NE2 GLN A 49 10.017 -4.721 7.421 1.00 0.00 N ATOM 0 H GLN A 49 6.594 -8.473 4.158 1.00 0.00 H new ATOM 0 HA GLN A 49 6.490 -6.973 6.600 1.00 0.00 H new ATOM 0 HB2 GLN A 49 8.334 -8.552 5.697 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.815 -7.219 4.667 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.527 -6.774 7.634 1.00 0.00 H new ATOM 0 HG3 GLN A 49 9.955 -7.579 7.014 1.00 0.00 H new ATOM 0 HE21 GLN A 49 9.801 -5.012 8.374 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.425 -3.802 7.248 1.00 0.00 H new ATOM 807 N TRP A 50 6.931 -5.389 3.744 1.00 0.00 N ATOM 808 CA TRP A 50 6.900 -4.073 3.116 1.00 0.00 C ATOM 809 C TRP A 50 5.844 -3.185 3.765 1.00 0.00 C ATOM 810 O TRP A 50 6.143 -2.082 4.223 1.00 0.00 O ATOM 811 CB TRP A 50 6.620 -4.206 1.618 1.00 0.00 C ATOM 812 CG TRP A 50 6.602 -2.892 0.898 1.00 0.00 C ATOM 813 CD1 TRP A 50 7.671 -2.245 0.347 1.00 0.00 C ATOM 814 CD2 TRP A 50 5.460 -2.065 0.653 1.00 0.00 C ATOM 815 NE1 TRP A 50 7.262 -1.065 -0.226 1.00 0.00 N ATOM 816 CE2 TRP A 50 5.910 -0.932 -0.052 1.00 0.00 C ATOM 817 CE3 TRP A 50 4.101 -2.172 0.959 1.00 0.00 C ATOM 818 CZ2 TRP A 50 5.048 0.086 -0.454 1.00 0.00 C ATOM 819 CZ3 TRP A 50 3.247 -1.162 0.560 1.00 0.00 C ATOM 820 CH2 TRP A 50 3.722 -0.045 -0.141 1.00 0.00 C ATOM 0 H TRP A 50 7.023 -6.166 3.090 1.00 0.00 H new ATOM 0 HA TRP A 50 7.876 -3.608 3.257 1.00 0.00 H new ATOM 0 HB2 TRP A 50 7.379 -4.847 1.169 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.660 -4.702 1.478 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.688 -2.607 0.360 1.00 0.00 H new ATOM 0 HE1 TRP A 50 7.867 -0.397 -0.703 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.725 -3.029 1.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 5.413 0.948 -0.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 2.195 -1.234 0.792 1.00 0.00 H new ATOM 0 HH2 TRP A 50 3.028 0.727 -0.440 1.00 0.00 H new ATOM 831 N PHE A 51 4.609 -3.673 3.803 1.00 0.00 N ATOM 832 CA PHE A 51 3.508 -2.922 4.397 1.00 0.00 C ATOM 833 C PHE A 51 3.897 -2.380 5.769 1.00 0.00 C ATOM 834 O PHE A 51 3.505 -1.277 6.146 1.00 0.00 O ATOM 835 CB PHE A 51 2.266 -3.808 4.519 1.00 0.00 C ATOM 836 CG PHE A 51 1.440 -3.858 3.266 1.00 0.00 C ATOM 837 CD1 PHE A 51 1.801 -4.685 2.215 1.00 0.00 C ATOM 838 CD2 PHE A 51 0.302 -3.077 3.139 1.00 0.00 C ATOM 839 CE1 PHE A 51 1.042 -4.733 1.060 1.00 0.00 C ATOM 840 CE2 PHE A 51 -0.460 -3.122 1.987 1.00 0.00 C ATOM 841 CZ PHE A 51 -0.089 -3.950 0.946 1.00 0.00 C ATOM 0 H PHE A 51 4.345 -4.585 3.430 1.00 0.00 H new ATOM 0 HA PHE A 51 3.282 -2.079 3.744 1.00 0.00 H new ATOM 0 HB2 PHE A 51 2.576 -4.820 4.781 1.00 0.00 H new ATOM 0 HB3 PHE A 51 1.647 -3.442 5.338 1.00 0.00 H new ATOM 0 HD1 PHE A 51 2.685 -5.299 2.299 1.00 0.00 H new ATOM 0 HD2 PHE A 51 0.008 -2.426 3.949 1.00 0.00 H new ATOM 0 HE1 PHE A 51 1.334 -5.382 0.248 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -1.345 -2.510 1.901 1.00 0.00 H new ATOM 0 HZ PHE A 51 -0.683 -3.985 0.044 1.00 0.00 H new ATOM 851 N GLY A 52 4.671 -3.166 6.511 1.00 0.00 N ATOM 852 CA GLY A 52 5.101 -2.749 7.834 1.00 0.00 C ATOM 853 C GLY A 52 5.838 -1.425 7.813 1.00 0.00 C ATOM 854 O GLY A 52 5.397 -0.451 8.425 1.00 0.00 O ATOM 0 H GLY A 52 5.008 -4.084 6.220 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.232 -2.667 8.486 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.748 -3.515 8.261 1.00 0.00 H new ATOM 858 N ASP A 53 6.964 -1.387 7.110 1.00 0.00 N ATOM 859 CA ASP A 53 7.765 -0.172 7.012 1.00 0.00 C ATOM 860 C ASP A 53 6.964 0.956 6.369 1.00 0.00 C ATOM 861 O ASP A 53 7.161 2.130 6.685 1.00 0.00 O ATOM 862 CB ASP A 53 9.036 -0.437 6.205 1.00 0.00 C ATOM 863 CG ASP A 53 10.177 -0.940 7.068 1.00 0.00 C ATOM 864 OD1 ASP A 53 10.205 -0.600 8.269 1.00 0.00 O ATOM 865 OD2 ASP A 53 11.041 -1.672 6.542 1.00 0.00 O ATOM 0 H ASP A 53 7.343 -2.184 6.599 1.00 0.00 H new ATOM 0 HA ASP A 53 8.043 0.133 8.021 1.00 0.00 H new ATOM 0 HB2 ASP A 53 8.822 -1.170 5.427 1.00 0.00 H new ATOM 0 HB3 ASP A 53 9.342 0.481 5.703 1.00 0.00 H new ATOM 870 N THR A 54 6.061 0.593 5.464 1.00 0.00 N ATOM 871 CA THR A 54 5.232 1.574 4.775 1.00 0.00 C ATOM 872 C THR A 54 4.349 2.335 5.757 1.00 0.00 C ATOM 873 O THR A 54 4.182 3.549 5.643 1.00 0.00 O ATOM 874 CB THR A 54 4.341 0.907 3.710 1.00 0.00 C ATOM 875 OG1 THR A 54 5.134 0.068 2.863 1.00 0.00 O ATOM 876 CG2 THR A 54 3.626 1.955 2.870 1.00 0.00 C ATOM 0 H THR A 54 5.885 -0.374 5.191 1.00 0.00 H new ATOM 0 HA THR A 54 5.910 2.273 4.285 1.00 0.00 H new ATOM 0 HB THR A 54 3.593 0.301 4.221 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.561 -0.345 2.184 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.003 1.461 2.125 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.000 2.573 3.514 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.362 2.583 2.368 1.00 0.00 H new ATOM 884 N ARG A 55 3.787 1.614 6.721 1.00 0.00 N ATOM 885 CA ARG A 55 2.920 2.222 7.723 1.00 0.00 C ATOM 886 C ARG A 55 3.675 3.275 8.529 1.00 0.00 C ATOM 887 O ARG A 55 3.217 4.408 8.673 1.00 0.00 O ATOM 888 CB ARG A 55 2.360 1.151 8.661 1.00 0.00 C ATOM 889 CG ARG A 55 1.365 0.216 7.993 1.00 0.00 C ATOM 890 CD ARG A 55 0.334 -0.300 8.985 1.00 0.00 C ATOM 891 NE ARG A 55 -0.176 -1.616 8.608 1.00 0.00 N ATOM 892 CZ ARG A 55 0.559 -2.722 8.628 1.00 0.00 C ATOM 893 NH1 ARG A 55 1.829 -2.672 9.006 1.00 0.00 N ATOM 894 NH2 ARG A 55 0.023 -3.883 8.272 1.00 0.00 N ATOM 0 H ARG A 55 3.916 0.608 6.830 1.00 0.00 H new ATOM 0 HA ARG A 55 2.094 2.709 7.205 1.00 0.00 H new ATOM 0 HB2 ARG A 55 3.186 0.563 9.061 1.00 0.00 H new ATOM 0 HB3 ARG A 55 1.876 1.638 9.507 1.00 0.00 H new ATOM 0 HG2 ARG A 55 0.860 0.740 7.181 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.896 -0.625 7.548 1.00 0.00 H new ATOM 0 HD2 ARG A 55 0.781 -0.355 9.977 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -0.494 0.406 9.047 1.00 0.00 H new ATOM 0 HE ARG A 55 -1.150 -1.689 8.313 1.00 0.00 H new ATOM 0 HH11 ARG A 55 2.244 -1.782 9.283 1.00 0.00 H new ATOM 0 HH12 ARG A 55 2.391 -3.523 9.020 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -0.954 -3.926 7.983 1.00 0.00 H new ATOM 0 HH22 ARG A 55 0.588 -4.732 8.288 1.00 0.00 H new ATOM 908 N TYR A 56 4.834 2.891 9.053 1.00 0.00 N ATOM 909 CA TYR A 56 5.652 3.801 9.847 1.00 0.00 C ATOM 910 C TYR A 56 5.828 5.138 9.135 1.00 0.00 C ATOM 911 O TYR A 56 5.386 6.178 9.624 1.00 0.00 O ATOM 912 CB TYR A 56 7.020 3.177 10.128 1.00 0.00 C ATOM 913 CG TYR A 56 8.122 4.194 10.320 1.00 0.00 C ATOM 914 CD1 TYR A 56 8.247 4.894 11.514 1.00 0.00 C ATOM 915 CD2 TYR A 56 9.038 4.455 9.309 1.00 0.00 C ATOM 916 CE1 TYR A 56 9.252 5.825 11.694 1.00 0.00 C ATOM 917 CE2 TYR A 56 10.047 5.383 9.480 1.00 0.00 C ATOM 918 CZ TYR A 56 10.149 6.066 10.674 1.00 0.00 C ATOM 919 OH TYR A 56 11.152 6.991 10.850 1.00 0.00 O ATOM 0 H TYR A 56 5.228 1.957 8.942 1.00 0.00 H new ATOM 0 HA TYR A 56 5.139 3.978 10.792 1.00 0.00 H new ATOM 0 HB2 TYR A 56 6.950 2.556 11.021 1.00 0.00 H new ATOM 0 HB3 TYR A 56 7.286 2.518 9.302 1.00 0.00 H new ATOM 0 HD1 TYR A 56 7.547 4.707 12.315 1.00 0.00 H new ATOM 0 HD2 TYR A 56 8.960 3.923 8.372 1.00 0.00 H new ATOM 0 HE1 TYR A 56 9.335 6.361 12.628 1.00 0.00 H new ATOM 0 HE2 TYR A 56 10.752 5.573 8.684 1.00 0.00 H new ATOM 0 HH TYR A 56 11.698 7.040 10.038 1.00 0.00 H new ATOM 929 N ALA A 57 6.475 5.103 7.974 1.00 0.00 N ATOM 930 CA ALA A 57 6.707 6.311 7.192 1.00 0.00 C ATOM 931 C ALA A 57 5.435 7.145 7.079 1.00 0.00 C ATOM 932 O ALA A 57 5.435 8.339 7.382 1.00 0.00 O ATOM 933 CB ALA A 57 7.229 5.951 5.809 1.00 0.00 C ATOM 0 H ALA A 57 6.848 4.251 7.555 1.00 0.00 H new ATOM 0 HA ALA A 57 7.458 6.910 7.708 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.398 6.862 5.235 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.167 5.404 5.905 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.497 5.329 5.294 1.00 0.00 H new ATOM 939 N LEU A 58 4.354 6.510 6.642 1.00 0.00 N ATOM 940 CA LEU A 58 3.075 7.194 6.488 1.00 0.00 C ATOM 941 C LEU A 58 2.726 7.984 7.745 1.00 0.00 C ATOM 942 O LEU A 58 2.504 9.194 7.689 1.00 0.00 O ATOM 943 CB LEU A 58 1.967 6.184 6.183 1.00 0.00 C ATOM 944 CG LEU A 58 0.533 6.693 6.335 1.00 0.00 C ATOM 945 CD1 LEU A 58 0.108 7.467 5.097 1.00 0.00 C ATOM 946 CD2 LEU A 58 -0.419 5.535 6.596 1.00 0.00 C ATOM 0 H LEU A 58 4.337 5.522 6.388 1.00 0.00 H new ATOM 0 HA LEU A 58 3.162 7.891 5.655 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.098 5.829 5.161 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.097 5.323 6.839 1.00 0.00 H new ATOM 0 HG LEU A 58 0.495 7.367 7.191 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.915 7.822 5.223 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.773 8.319 4.955 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.161 6.816 4.225 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.435 5.916 6.702 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.379 4.835 5.761 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -0.126 5.023 7.513 1.00 0.00 H new ATOM 958 N LYS A 59 2.681 7.293 8.879 1.00 0.00 N ATOM 959 CA LYS A 59 2.363 7.930 10.152 1.00 0.00 C ATOM 960 C LYS A 59 3.216 9.176 10.365 1.00 0.00 C ATOM 961 O LYS A 59 2.705 10.237 10.724 1.00 0.00 O ATOM 962 CB LYS A 59 2.578 6.947 11.305 1.00 0.00 C ATOM 963 CG LYS A 59 2.472 7.588 12.678 1.00 0.00 C ATOM 964 CD LYS A 59 3.358 6.884 13.692 1.00 0.00 C ATOM 965 CE LYS A 59 2.778 6.972 15.095 1.00 0.00 C ATOM 966 NZ LYS A 59 1.527 6.175 15.228 1.00 0.00 N ATOM 0 H LYS A 59 2.861 6.291 8.943 1.00 0.00 H new ATOM 0 HA LYS A 59 1.315 8.229 10.129 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.843 6.145 11.230 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.562 6.489 11.202 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.756 8.638 12.613 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.436 7.558 13.016 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.475 5.837 13.410 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.352 7.330 13.680 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.514 6.616 15.816 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.572 8.014 15.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.374 5.933 16.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.721 6.733 14.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.611 5.302 14.670 1.00 0.00 H new ATOM 980 N HIS A 60 4.520 9.040 10.141 1.00 0.00 N ATOM 981 CA HIS A 60 5.444 10.156 10.307 1.00 0.00 C ATOM 982 C HIS A 60 5.353 11.117 9.125 1.00 0.00 C ATOM 983 O HIS A 60 5.980 12.176 9.124 1.00 0.00 O ATOM 984 CB HIS A 60 6.876 9.642 10.452 1.00 0.00 C ATOM 985 CG HIS A 60 7.108 8.862 11.709 1.00 0.00 C ATOM 986 ND1 HIS A 60 7.478 9.449 12.901 1.00 0.00 N ATOM 987 CD2 HIS A 60 7.020 7.535 11.957 1.00 0.00 C ATOM 988 CE1 HIS A 60 7.608 8.516 13.827 1.00 0.00 C ATOM 989 NE2 HIS A 60 7.335 7.345 13.280 1.00 0.00 N ATOM 0 H HIS A 60 4.960 8.169 9.844 1.00 0.00 H new ATOM 0 HA HIS A 60 5.166 10.695 11.213 1.00 0.00 H new ATOM 0 HB2 HIS A 60 7.116 9.013 9.595 1.00 0.00 H new ATOM 0 HB3 HIS A 60 7.561 10.489 10.428 1.00 0.00 H new ATOM 0 HD2 HIS A 60 6.752 6.767 11.246 1.00 0.00 H new ATOM 0 HE1 HIS A 60 7.890 8.682 14.856 1.00 0.00 H new ATOM 0 HE2 HIS A 60 7.355 6.446 13.762 1.00 0.00 H new ATOM 998 N GLY A 61 4.569 10.740 8.120 1.00 0.00 N ATOM 999 CA GLY A 61 4.411 11.579 6.947 1.00 0.00 C ATOM 1000 C GLY A 61 5.635 11.561 6.053 1.00 0.00 C ATOM 1001 O GLY A 61 6.152 12.613 5.677 1.00 0.00 O ATOM 0 H GLY A 61 4.040 9.868 8.097 1.00 0.00 H new ATOM 0 HA2 GLY A 61 3.544 11.243 6.378 1.00 0.00 H new ATOM 0 HA3 GLY A 61 4.209 12.603 7.261 1.00 0.00 H new ATOM 1005 N GLN A 62 6.101 10.363 5.713 1.00 0.00 N ATOM 1006 CA GLN A 62 7.273 10.214 4.860 1.00 0.00 C ATOM 1007 C GLN A 62 6.865 9.901 3.424 1.00 0.00 C ATOM 1008 O GLN A 62 7.492 10.370 2.473 1.00 0.00 O ATOM 1009 CB GLN A 62 8.183 9.107 5.396 1.00 0.00 C ATOM 1010 CG GLN A 62 9.159 9.584 6.460 1.00 0.00 C ATOM 1011 CD GLN A 62 9.861 10.871 6.073 1.00 0.00 C ATOM 1012 OE1 GLN A 62 10.180 11.090 4.904 1.00 0.00 O ATOM 1013 NE2 GLN A 62 10.105 11.731 7.055 1.00 0.00 N ATOM 0 H GLN A 62 5.684 9.482 6.015 1.00 0.00 H new ATOM 0 HA GLN A 62 7.818 11.158 4.867 1.00 0.00 H new ATOM 0 HB2 GLN A 62 7.566 8.310 5.812 1.00 0.00 H new ATOM 0 HB3 GLN A 62 8.744 8.676 4.567 1.00 0.00 H new ATOM 0 HG2 GLN A 62 8.624 9.734 7.398 1.00 0.00 H new ATOM 0 HG3 GLN A 62 9.903 8.808 6.639 1.00 0.00 H new ATOM 0 HE21 GLN A 62 9.823 11.508 8.010 1.00 0.00 H new ATOM 0 HE22 GLN A 62 10.574 12.614 6.855 1.00 0.00 H new ATOM 1022 N LEU A 63 5.812 9.106 3.273 1.00 0.00 N ATOM 1023 CA LEU A 63 5.320 8.730 1.952 1.00 0.00 C ATOM 1024 C LEU A 63 4.949 9.965 1.138 1.00 0.00 C ATOM 1025 O LEU A 63 4.150 10.793 1.575 1.00 0.00 O ATOM 1026 CB LEU A 63 4.107 7.807 2.082 1.00 0.00 C ATOM 1027 CG LEU A 63 4.407 6.308 2.134 1.00 0.00 C ATOM 1028 CD1 LEU A 63 5.430 6.006 3.217 1.00 0.00 C ATOM 1029 CD2 LEU A 63 3.128 5.517 2.370 1.00 0.00 C ATOM 0 H LEU A 63 5.282 8.709 4.049 1.00 0.00 H new ATOM 0 HA LEU A 63 6.118 8.200 1.431 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.563 8.080 2.986 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.441 7.995 1.240 1.00 0.00 H new ATOM 0 HG LEU A 63 4.826 6.007 1.174 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.631 4.935 3.239 1.00 0.00 H new ATOM 0 HD12 LEU A 63 6.354 6.544 3.005 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.040 6.322 4.184 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.360 4.452 2.404 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.681 5.822 3.316 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.426 5.710 1.559 1.00 0.00 H new ATOM 1041 N LYS A 64 5.532 10.080 -0.051 1.00 0.00 N ATOM 1042 CA LYS A 64 5.261 11.212 -0.930 1.00 0.00 C ATOM 1043 C LYS A 64 4.043 10.939 -1.807 1.00 0.00 C ATOM 1044 O LYS A 64 3.351 11.866 -2.229 1.00 0.00 O ATOM 1045 CB LYS A 64 6.479 11.506 -1.807 1.00 0.00 C ATOM 1046 CG LYS A 64 6.341 12.771 -2.637 1.00 0.00 C ATOM 1047 CD LYS A 64 5.696 12.487 -3.983 1.00 0.00 C ATOM 1048 CE LYS A 64 6.696 11.900 -4.967 1.00 0.00 C ATOM 1049 NZ LYS A 64 7.599 12.942 -5.528 1.00 0.00 N ATOM 0 H LYS A 64 6.195 9.403 -0.428 1.00 0.00 H new ATOM 0 HA LYS A 64 5.051 12.082 -0.308 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.361 11.593 -1.172 1.00 0.00 H new ATOM 0 HB3 LYS A 64 6.648 10.661 -2.474 1.00 0.00 H new ATOM 0 HG2 LYS A 64 5.742 13.501 -2.092 1.00 0.00 H new ATOM 0 HG3 LYS A 64 7.324 13.216 -2.790 1.00 0.00 H new ATOM 0 HD2 LYS A 64 4.865 11.794 -3.851 1.00 0.00 H new ATOM 0 HD3 LYS A 64 5.281 13.409 -4.391 1.00 0.00 H new ATOM 0 HE2 LYS A 64 7.290 11.135 -4.468 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.161 11.408 -5.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.209 12.518 -6.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.030 13.702 -5.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 8.190 13.335 -4.768 1.00 0.00 H new ATOM 1063 N TRP A 65 3.787 9.664 -2.076 1.00 0.00 N ATOM 1064 CA TRP A 65 2.651 9.271 -2.902 1.00 0.00 C ATOM 1065 C TRP A 65 1.380 9.167 -2.066 1.00 0.00 C ATOM 1066 O TRP A 65 0.270 9.215 -2.597 1.00 0.00 O ATOM 1067 CB TRP A 65 2.934 7.935 -3.591 1.00 0.00 C ATOM 1068 CG TRP A 65 3.580 6.927 -2.690 1.00 0.00 C ATOM 1069 CD1 TRP A 65 4.916 6.784 -2.446 1.00 0.00 C ATOM 1070 CD2 TRP A 65 2.919 5.921 -1.916 1.00 0.00 C ATOM 1071 NE1 TRP A 65 5.125 5.749 -1.566 1.00 0.00 N ATOM 1072 CE2 TRP A 65 3.916 5.204 -1.225 1.00 0.00 C ATOM 1073 CE3 TRP A 65 1.582 5.557 -1.737 1.00 0.00 C ATOM 1074 CZ2 TRP A 65 3.615 4.146 -0.372 1.00 0.00 C ATOM 1075 CZ3 TRP A 65 1.285 4.506 -0.890 1.00 0.00 C ATOM 1076 CH2 TRP A 65 2.298 3.810 -0.216 1.00 0.00 C ATOM 0 H TRP A 65 4.350 8.885 -1.735 1.00 0.00 H new ATOM 0 HA TRP A 65 2.502 10.039 -3.661 1.00 0.00 H new ATOM 0 HB2 TRP A 65 1.998 7.525 -3.971 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.579 8.108 -4.452 1.00 0.00 H new ATOM 0 HD1 TRP A 65 5.694 7.394 -2.881 1.00 0.00 H new ATOM 0 HE1 TRP A 65 6.034 5.437 -1.223 1.00 0.00 H new ATOM 0 HE3 TRP A 65 0.794 6.088 -2.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.394 3.609 0.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 0.255 4.216 -0.745 1.00 0.00 H new ATOM 0 HH2 TRP A 65 2.034 2.993 0.439 1.00 0.00 H new ATOM 1087 N PHE A 66 1.549 9.024 -0.756 1.00 0.00 N ATOM 1088 CA PHE A 66 0.414 8.913 0.154 1.00 0.00 C ATOM 1089 C PHE A 66 0.044 10.276 0.731 1.00 0.00 C ATOM 1090 O PHE A 66 0.911 11.114 0.978 1.00 0.00 O ATOM 1091 CB PHE A 66 0.736 7.937 1.287 1.00 0.00 C ATOM 1092 CG PHE A 66 -0.481 7.289 1.884 1.00 0.00 C ATOM 1093 CD1 PHE A 66 -1.403 8.040 2.595 1.00 0.00 C ATOM 1094 CD2 PHE A 66 -0.701 5.929 1.736 1.00 0.00 C ATOM 1095 CE1 PHE A 66 -2.524 7.448 3.145 1.00 0.00 C ATOM 1096 CE2 PHE A 66 -1.821 5.331 2.283 1.00 0.00 C ATOM 1097 CZ PHE A 66 -2.732 6.091 2.990 1.00 0.00 C ATOM 0 H PHE A 66 2.461 8.982 -0.300 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.438 8.535 -0.411 1.00 0.00 H new ATOM 0 HB2 PHE A 66 1.402 7.162 0.909 1.00 0.00 H new ATOM 0 HB3 PHE A 66 1.276 8.468 2.071 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -1.244 9.101 2.721 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.010 5.330 1.187 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -3.236 8.045 3.695 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -1.983 4.271 2.158 1.00 0.00 H new ATOM 0 HZ PHE A 66 -3.606 5.625 3.421 1.00 0.00 H new