USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 344 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 : P 10 THR OG1 : rot 180:sc= -0.506 USER MOD Single : P 11 SER OG : rot 180:sc= 0 USER MOD Single : P 12 SER OG : rot 180:sc= 0 USER MOD Single : P 13 GLN :FLIP amide:sc= -0.129 F(o=-3.2!,f=-0.13) USER MOD Single : P 19 GLN : amide:sc= -0.752 X(o=-0.75,f=-0.68) USER MOD Single : P 20 HIS :FLIP no HD1:sc= -0.266 F(o=-1,f=-0.27) USER MOD Single : P 23 GLN : amide:sc= -0.13 X(o=-0.13,f=0) USER MOD Single : P 26 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 THR OG1 : rot -170:sc= 0.15 USER MOD Single : P 36 SER OG : rot 24:sc= 1.17 USER MOD Single : P 38 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00745) USER MOD Single : P 43 THR OG1 : rot 180:sc= 0.0524 USER MOD Single : P 45 GLN : amide:sc= -0.414 X(o=-0.41,f=-0.49) USER MOD Single : P 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 158 N THR P 10 -13.902 -5.970 1.765 1.00 0.00 N ATOM 159 CA THR P 10 -15.188 -6.531 1.477 1.00 0.00 C ATOM 160 C THR P 10 -15.890 -5.599 0.522 1.00 0.00 C ATOM 161 O THR P 10 -15.586 -4.396 0.412 1.00 0.00 O ATOM 162 CB THR P 10 -15.968 -6.738 2.795 1.00 0.00 C ATOM 163 OG1 THR P 10 -16.306 -5.444 3.207 1.00 0.00 O ATOM 164 CG2 THR P 10 -15.149 -7.356 3.948 1.00 0.00 C ATOM 0 HA THR P 10 -15.107 -7.511 1.007 1.00 0.00 H new ATOM 0 HB THR P 10 -16.793 -7.422 2.599 1.00 0.00 H new ATOM 0 HG1 THR P 10 -16.810 -5.489 4.046 1.00 0.00 H new ATOM 0 HG21 THR P 10 -15.783 -7.462 4.829 1.00 0.00 H new ATOM 0 HG22 THR P 10 -14.780 -8.336 3.647 1.00 0.00 H new ATOM 0 HG23 THR P 10 -14.305 -6.707 4.184 1.00 0.00 H new ATOM 172 N SER P 11 -16.924 -6.048 -0.134 1.00 0.00 N ATOM 173 CA SER P 11 -17.682 -5.246 -1.140 1.00 0.00 C ATOM 174 C SER P 11 -18.374 -3.961 -0.642 1.00 0.00 C ATOM 175 O SER P 11 -18.532 -2.956 -1.397 1.00 0.00 O ATOM 176 CB SER P 11 -18.740 -6.146 -1.683 1.00 0.00 C ATOM 177 OG SER P 11 -18.018 -7.122 -2.502 1.00 0.00 O ATOM 0 H SER P 11 -17.294 -6.990 -0.006 1.00 0.00 H new ATOM 0 HA SER P 11 -16.942 -4.896 -1.860 1.00 0.00 H new ATOM 0 HB2 SER P 11 -19.293 -6.635 -0.881 1.00 0.00 H new ATOM 0 HB3 SER P 11 -19.465 -5.590 -2.278 1.00 0.00 H new ATOM 0 HG SER P 11 -18.655 -7.755 -2.895 1.00 0.00 H new ATOM 183 N SER P 12 -18.740 -4.014 0.671 1.00 0.00 N ATOM 184 CA SER P 12 -19.318 -2.811 1.363 1.00 0.00 C ATOM 185 C SER P 12 -18.340 -1.704 1.694 1.00 0.00 C ATOM 186 O SER P 12 -18.645 -0.466 1.638 1.00 0.00 O ATOM 187 CB SER P 12 -19.902 -3.343 2.675 1.00 0.00 C ATOM 188 OG SER P 12 -21.032 -4.310 2.553 1.00 0.00 O ATOM 0 H SER P 12 -18.652 -4.843 1.259 1.00 0.00 H new ATOM 0 HA SER P 12 -20.035 -2.351 0.683 1.00 0.00 H new ATOM 0 HB2 SER P 12 -19.100 -3.823 3.236 1.00 0.00 H new ATOM 0 HB3 SER P 12 -20.241 -2.493 3.267 1.00 0.00 H new ATOM 0 HG SER P 12 -21.325 -4.585 3.447 1.00 0.00 H new ATOM 194 N GLN P 13 -17.060 -2.028 1.969 1.00 0.00 N ATOM 195 CA GLN P 13 -15.909 -1.107 2.078 1.00 0.00 C ATOM 196 C GLN P 13 -15.534 -0.639 0.679 1.00 0.00 C ATOM 197 O GLN P 13 -15.274 0.524 0.518 1.00 0.00 O ATOM 198 CB GLN P 13 -14.729 -1.827 2.736 1.00 0.00 C ATOM 199 CG GLN P 13 -15.169 -2.387 4.057 1.00 0.00 C ATOM 200 CD GLN P 13 -14.021 -2.728 4.944 1.00 0.00 C ATOM 201 OE1 GLN P 13 -13.836 -2.039 6.048 1.00 0.00 O flip ATOM 202 NE2 GLN P 13 -13.273 -3.636 4.664 1.00 0.00 N flip ATOM 0 H GLN P 13 -16.785 -2.997 2.131 1.00 0.00 H new ATOM 0 HA GLN P 13 -16.170 -0.247 2.694 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -14.369 -2.627 2.089 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -13.899 -1.135 2.879 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -15.810 -1.662 4.560 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -15.770 -3.280 3.887 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -13.418 -4.170 3.807 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -12.498 -3.868 5.285 1.00 0.00 H new ATOM 211 N ILE P 14 -15.495 -1.496 -0.340 1.00 0.00 N ATOM 212 CA ILE P 14 -15.289 -0.994 -1.746 1.00 0.00 C ATOM 213 C ILE P 14 -16.420 -0.028 -2.139 1.00 0.00 C ATOM 214 O ILE P 14 -16.179 0.960 -2.868 1.00 0.00 O ATOM 215 CB ILE P 14 -15.129 -2.231 -2.709 1.00 0.00 C ATOM 216 CG1 ILE P 14 -13.910 -3.134 -2.401 1.00 0.00 C ATOM 217 CG2 ILE P 14 -14.900 -1.685 -4.139 1.00 0.00 C ATOM 218 CD1 ILE P 14 -13.851 -4.571 -3.090 1.00 0.00 C ATOM 0 H ILE P 14 -15.596 -2.507 -0.252 1.00 0.00 H new ATOM 0 HA ILE P 14 -14.372 -0.410 -1.825 1.00 0.00 H new ATOM 0 HB ILE P 14 -16.031 -2.831 -2.586 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -13.010 -2.589 -2.687 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -13.866 -3.279 -1.322 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -14.785 -2.518 -4.832 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -15.755 -1.079 -4.438 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -13.998 -1.073 -4.155 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -12.942 -5.086 -2.780 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -14.720 -5.155 -2.788 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -13.851 -4.455 -4.174 1.00 0.00 H new ATOM 230 N ALA P 15 -17.669 -0.263 -1.710 1.00 0.00 N ATOM 231 CA ALA P 15 -18.853 0.555 -1.973 1.00 0.00 C ATOM 232 C ALA P 15 -18.756 1.946 -1.306 1.00 0.00 C ATOM 233 O ALA P 15 -19.192 2.942 -1.987 1.00 0.00 O ATOM 234 CB ALA P 15 -20.149 -0.098 -1.568 1.00 0.00 C ATOM 0 H ALA P 15 -17.888 -1.078 -1.137 1.00 0.00 H new ATOM 0 HA ALA P 15 -18.868 0.669 -3.057 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -20.980 0.570 -1.795 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -20.274 -1.031 -2.118 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -20.133 -0.306 -0.498 1.00 0.00 H new ATOM 240 N GLU P 16 -18.400 2.016 -0.015 1.00 0.00 N ATOM 241 CA GLU P 16 -18.128 3.272 0.637 1.00 0.00 C ATOM 242 C GLU P 16 -16.980 4.057 -0.055 1.00 0.00 C ATOM 243 O GLU P 16 -17.071 5.218 -0.332 1.00 0.00 O ATOM 244 CB GLU P 16 -17.590 2.942 2.024 1.00 0.00 C ATOM 245 CG GLU P 16 -18.491 2.458 3.173 1.00 0.00 C ATOM 246 CD GLU P 16 -19.922 3.066 3.233 1.00 0.00 C ATOM 247 OE1 GLU P 16 -20.098 3.963 4.047 1.00 0.00 O ATOM 248 OE2 GLU P 16 -20.903 2.611 2.573 1.00 0.00 O ATOM 0 H GLU P 16 -18.297 1.201 0.589 1.00 0.00 H new ATOM 0 HA GLU P 16 -19.044 3.863 0.625 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -16.825 2.178 1.887 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -17.084 3.839 2.382 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -18.583 1.374 3.102 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -17.988 2.674 4.116 1.00 0.00 H new ATOM 255 N LEU P 17 -15.828 3.371 -0.234 1.00 0.00 N ATOM 256 CA LEU P 17 -14.595 3.936 -0.775 1.00 0.00 C ATOM 257 C LEU P 17 -14.882 4.570 -2.084 1.00 0.00 C ATOM 258 O LEU P 17 -14.564 5.711 -2.144 1.00 0.00 O ATOM 259 CB LEU P 17 -13.484 2.820 -0.950 1.00 0.00 C ATOM 260 CG LEU P 17 -12.804 2.536 0.444 1.00 0.00 C ATOM 261 CD1 LEU P 17 -12.039 1.262 0.740 1.00 0.00 C ATOM 262 CD2 LEU P 17 -11.702 3.559 0.720 1.00 0.00 C ATOM 0 H LEU P 17 -15.740 2.383 0.004 1.00 0.00 H new ATOM 0 HA LEU P 17 -14.217 4.681 -0.075 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -13.929 1.906 -1.343 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -12.736 3.146 -1.673 1.00 0.00 H new ATOM 0 HG LEU P 17 -13.722 2.526 1.031 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -11.663 1.293 1.762 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -12.701 0.404 0.623 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -11.202 1.171 0.048 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -11.243 3.348 1.686 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -10.945 3.498 -0.062 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -12.131 4.561 0.733 1.00 0.00 H new ATOM 274 N GLU P 18 -15.663 3.911 -2.940 1.00 0.00 N ATOM 275 CA GLU P 18 -16.164 4.318 -4.197 1.00 0.00 C ATOM 276 C GLU P 18 -16.996 5.587 -4.091 1.00 0.00 C ATOM 277 O GLU P 18 -16.770 6.562 -4.800 1.00 0.00 O ATOM 278 CB GLU P 18 -17.037 3.293 -4.894 1.00 0.00 C ATOM 279 CG GLU P 18 -16.197 2.216 -5.589 1.00 0.00 C ATOM 280 CD GLU P 18 -15.610 2.540 -6.895 1.00 0.00 C ATOM 281 OE1 GLU P 18 -16.316 3.251 -7.743 1.00 0.00 O ATOM 282 OE2 GLU P 18 -14.481 2.150 -7.218 1.00 0.00 O ATOM 0 H GLU P 18 -15.981 2.969 -2.714 1.00 0.00 H new ATOM 0 HA GLU P 18 -15.259 4.471 -4.785 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -17.701 2.825 -4.167 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -17.670 3.792 -5.628 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -15.385 1.939 -4.917 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -16.823 1.332 -5.713 1.00 0.00 H new ATOM 289 N GLN P 19 -17.972 5.525 -3.195 1.00 0.00 N ATOM 290 CA GLN P 19 -19.009 6.543 -3.249 1.00 0.00 C ATOM 291 C GLN P 19 -18.428 7.881 -2.752 1.00 0.00 C ATOM 292 O GLN P 19 -18.775 8.879 -3.419 1.00 0.00 O ATOM 293 CB GLN P 19 -20.239 6.142 -2.439 1.00 0.00 C ATOM 294 CG GLN P 19 -21.182 5.192 -3.297 1.00 0.00 C ATOM 295 CD GLN P 19 -21.552 5.732 -4.656 1.00 0.00 C ATOM 296 OE1 GLN P 19 -21.157 5.145 -5.673 1.00 0.00 O ATOM 297 NE2 GLN P 19 -22.324 6.768 -4.801 1.00 0.00 N ATOM 0 H GLN P 19 -18.067 4.823 -2.461 1.00 0.00 H new ATOM 0 HA GLN P 19 -19.339 6.653 -4.282 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -19.931 5.631 -1.527 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -20.789 7.033 -2.136 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -20.685 4.230 -3.426 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -22.096 5.006 -2.734 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -22.664 7.270 -3.980 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -22.590 7.079 -5.735 1.00 0.00 H new ATOM 306 N HIS P 20 -17.592 7.901 -1.707 1.00 0.00 N ATOM 307 CA HIS P 20 -16.859 9.138 -1.264 1.00 0.00 C ATOM 308 C HIS P 20 -15.709 9.491 -2.172 1.00 0.00 C ATOM 309 O HIS P 20 -15.383 10.677 -2.345 1.00 0.00 O ATOM 310 CB HIS P 20 -16.487 8.936 0.170 1.00 0.00 C ATOM 311 CG HIS P 20 -17.718 8.829 1.089 1.00 0.00 C ATOM 312 ND1 HIS P 20 -18.215 7.663 1.616 1.00 0.00 N flip ATOM 313 CD2 HIS P 20 -18.740 9.771 1.108 1.00 0.00 C flip ATOM 314 CE1 HIS P 20 -19.583 7.916 1.963 1.00 0.00 C flip ATOM 315 NE2 HIS P 20 -19.833 9.217 1.656 1.00 0.00 N flip ATOM 0 H HIS P 20 -17.392 7.080 -1.136 1.00 0.00 H new ATOM 0 HA HIS P 20 -17.498 10.018 -1.340 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -15.889 8.030 0.263 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -15.862 9.766 0.500 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -18.667 10.784 0.741 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -20.281 7.209 2.387 1.00 0.00 H new ATOM 0 HE2 HIS P 20 -20.717 9.699 1.818 1.00 0.00 H new ATOM 323 N PHE P 21 -15.104 8.464 -2.840 1.00 0.00 N ATOM 324 CA PHE P 21 -14.238 8.794 -4.014 1.00 0.00 C ATOM 325 C PHE P 21 -14.927 9.660 -5.083 1.00 0.00 C ATOM 326 O PHE P 21 -14.226 10.501 -5.568 1.00 0.00 O ATOM 327 CB PHE P 21 -13.683 7.482 -4.708 1.00 0.00 C ATOM 328 CG PHE P 21 -13.665 7.526 -6.202 1.00 0.00 C ATOM 329 CD1 PHE P 21 -14.558 6.799 -7.017 1.00 0.00 C ATOM 330 CD2 PHE P 21 -12.538 8.166 -6.818 1.00 0.00 C ATOM 331 CE1 PHE P 21 -14.523 6.930 -8.440 1.00 0.00 C ATOM 332 CE2 PHE P 21 -12.446 8.196 -8.224 1.00 0.00 C ATOM 333 CZ PHE P 21 -13.393 7.591 -9.056 1.00 0.00 C ATOM 0 H PHE P 21 -15.188 7.474 -2.610 1.00 0.00 H new ATOM 0 HA PHE P 21 -13.421 9.381 -3.594 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -12.669 7.299 -4.351 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -14.290 6.634 -4.390 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -15.277 6.135 -6.560 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -11.769 8.620 -6.211 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -15.328 6.541 -9.046 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -11.610 8.707 -8.677 1.00 0.00 H new ATOM 0 HZ PHE P 21 -13.284 7.616 -10.130 1.00 0.00 H new ATOM 343 N LEU P 22 -16.268 9.532 -5.334 1.00 0.00 N ATOM 344 CA LEU P 22 -17.052 10.345 -6.313 1.00 0.00 C ATOM 345 C LEU P 22 -16.829 11.890 -6.019 1.00 0.00 C ATOM 346 O LEU P 22 -16.992 12.684 -6.943 1.00 0.00 O ATOM 347 CB LEU P 22 -18.476 9.999 -6.333 1.00 0.00 C ATOM 348 CG LEU P 22 -18.888 8.529 -6.718 1.00 0.00 C ATOM 349 CD1 LEU P 22 -20.370 8.373 -6.846 1.00 0.00 C ATOM 350 CD2 LEU P 22 -18.355 8.097 -8.080 1.00 0.00 C ATOM 0 H LEU P 22 -16.844 8.844 -4.848 1.00 0.00 H new ATOM 0 HA LEU P 22 -16.681 10.112 -7.311 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -18.882 10.208 -5.343 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -18.971 10.675 -7.030 1.00 0.00 H new ATOM 0 HG LEU P 22 -18.470 7.928 -5.910 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -20.606 7.343 -7.113 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -20.845 8.620 -5.897 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -20.741 9.043 -7.622 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -18.673 7.075 -8.288 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -18.745 8.762 -8.851 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -17.266 8.145 -8.076 1.00 0.00 H new ATOM 362 N GLN P 23 -16.547 12.193 -4.805 1.00 0.00 N ATOM 363 CA GLN P 23 -16.337 13.553 -4.395 1.00 0.00 C ATOM 364 C GLN P 23 -14.864 14.074 -4.389 1.00 0.00 C ATOM 365 O GLN P 23 -14.656 15.293 -4.316 1.00 0.00 O ATOM 366 CB GLN P 23 -16.846 13.714 -2.941 1.00 0.00 C ATOM 367 CG GLN P 23 -18.278 13.172 -2.712 1.00 0.00 C ATOM 368 CD GLN P 23 -19.334 13.956 -3.332 1.00 0.00 C ATOM 369 OE1 GLN P 23 -19.505 15.189 -3.304 1.00 0.00 O ATOM 370 NE2 GLN P 23 -20.087 13.262 -4.083 1.00 0.00 N ATOM 0 H GLN P 23 -16.452 11.508 -4.055 1.00 0.00 H new ATOM 0 HA GLN P 23 -16.871 14.135 -5.146 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -16.161 13.198 -2.268 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -16.821 14.770 -2.673 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -18.330 12.152 -3.093 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -18.465 13.121 -1.639 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -19.970 12.250 -4.127 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -20.808 13.717 -4.643 1.00 0.00 H new ATOM 379 N GLY P 24 -13.906 13.133 -4.524 1.00 0.00 N ATOM 380 CA GLY P 24 -12.529 13.462 -4.709 1.00 0.00 C ATOM 381 C GLY P 24 -11.802 12.300 -5.340 1.00 0.00 C ATOM 382 O GLY P 24 -11.452 11.300 -4.647 1.00 0.00 O ATOM 0 H GLY P 24 -14.094 12.131 -4.504 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -12.439 14.345 -5.342 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -12.074 13.709 -3.750 1.00 0.00 H new ATOM 386 N ARG P 25 -11.510 12.417 -6.640 1.00 0.00 N ATOM 387 CA ARG P 25 -10.966 11.347 -7.424 1.00 0.00 C ATOM 388 C ARG P 25 -9.658 10.620 -7.001 1.00 0.00 C ATOM 389 O ARG P 25 -9.474 9.463 -7.311 1.00 0.00 O ATOM 390 CB ARG P 25 -10.851 11.700 -8.902 1.00 0.00 C ATOM 391 CG ARG P 25 -9.840 12.792 -9.293 1.00 0.00 C ATOM 392 CD ARG P 25 -9.658 12.697 -10.846 1.00 0.00 C ATOM 393 NE ARG P 25 -8.529 13.608 -11.204 1.00 0.00 N ATOM 394 CZ ARG P 25 -8.624 14.911 -11.498 1.00 0.00 C ATOM 395 NH1 ARG P 25 -9.753 15.526 -11.838 1.00 0.00 N ATOM 396 NH2 ARG P 25 -7.526 15.630 -11.634 1.00 0.00 N ATOM 0 H ARG P 25 -11.654 13.278 -7.168 1.00 0.00 H new ATOM 0 HA ARG P 25 -11.740 10.611 -7.206 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -10.593 10.792 -9.446 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -11.835 12.012 -9.251 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -10.204 13.778 -9.005 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -8.889 12.641 -8.781 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -9.439 11.673 -11.148 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -10.572 12.993 -11.361 1.00 0.00 H new ATOM 0 HE ARG P 25 -7.595 13.198 -11.227 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -10.625 15.000 -11.888 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -9.747 16.524 -12.048 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -6.612 15.193 -11.515 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -7.591 16.623 -11.858 1.00 0.00 H new ATOM 410 N TYR P 26 -8.797 11.290 -6.250 1.00 0.00 N ATOM 411 CA TYR P 26 -7.427 10.796 -5.911 1.00 0.00 C ATOM 412 C TYR P 26 -6.948 11.189 -4.460 1.00 0.00 C ATOM 413 O TYR P 26 -5.786 11.480 -4.211 1.00 0.00 O ATOM 414 CB TYR P 26 -6.394 11.213 -7.012 1.00 0.00 C ATOM 415 CG TYR P 26 -5.965 12.705 -6.958 1.00 0.00 C ATOM 416 CD1 TYR P 26 -4.571 12.935 -6.860 1.00 0.00 C ATOM 417 CD2 TYR P 26 -6.916 13.673 -7.033 1.00 0.00 C ATOM 418 CE1 TYR P 26 -4.169 14.295 -6.902 1.00 0.00 C ATOM 419 CE2 TYR P 26 -6.514 15.010 -6.980 1.00 0.00 C ATOM 420 CZ TYR P 26 -5.135 15.351 -6.965 1.00 0.00 C ATOM 421 OH TYR P 26 -4.721 16.632 -6.903 1.00 0.00 O ATOM 0 H TYR P 26 -9.010 12.201 -5.845 1.00 0.00 H new ATOM 0 HA TYR P 26 -7.487 9.708 -5.898 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -5.506 10.589 -6.915 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -6.823 11.006 -7.992 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -3.860 12.128 -6.760 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -7.960 13.414 -7.131 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -3.117 14.538 -6.886 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -7.259 15.792 -6.950 1.00 0.00 H new ATOM 0 HH TYR P 26 -5.496 17.229 -6.960 1.00 0.00 H new ATOM 431 N LEU P 27 -7.945 11.190 -3.590 1.00 0.00 N ATOM 432 CA LEU P 27 -7.982 11.536 -2.186 1.00 0.00 C ATOM 433 C LEU P 27 -7.555 13.010 -1.960 1.00 0.00 C ATOM 434 O LEU P 27 -6.844 13.696 -2.668 1.00 0.00 O ATOM 435 CB LEU P 27 -7.081 10.580 -1.360 1.00 0.00 C ATOM 436 CG LEU P 27 -7.651 9.429 -0.498 1.00 0.00 C ATOM 437 CD1 LEU P 27 -6.433 8.838 0.280 1.00 0.00 C ATOM 438 CD2 LEU P 27 -8.798 9.857 0.364 1.00 0.00 C ATOM 0 H LEU P 27 -8.874 10.908 -3.902 1.00 0.00 H new ATOM 0 HA LEU P 27 -9.011 11.425 -1.844 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -6.384 10.125 -2.064 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -6.494 11.208 -0.690 1.00 0.00 H new ATOM 0 HG LEU P 27 -8.107 8.653 -1.113 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -6.769 8.016 0.912 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -5.691 8.471 -0.430 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -5.987 9.614 0.902 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -9.154 9.006 0.945 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -8.470 10.646 1.041 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -9.606 10.231 -0.265 1.00 0.00 H new ATOM 450 N THR P 28 -7.919 13.458 -0.773 1.00 0.00 N ATOM 451 CA THR P 28 -7.360 14.597 -0.080 1.00 0.00 C ATOM 452 C THR P 28 -7.303 14.138 1.418 1.00 0.00 C ATOM 453 O THR P 28 -7.985 13.132 1.758 1.00 0.00 O ATOM 454 CB THR P 28 -8.291 15.825 -0.160 1.00 0.00 C ATOM 455 OG1 THR P 28 -9.561 15.535 0.402 1.00 0.00 O ATOM 456 CG2 THR P 28 -8.594 16.273 -1.561 1.00 0.00 C ATOM 0 H THR P 28 -8.659 13.006 -0.236 1.00 0.00 H new ATOM 0 HA THR P 28 -6.399 14.884 -0.507 1.00 0.00 H new ATOM 0 HB THR P 28 -7.745 16.601 0.376 1.00 0.00 H new ATOM 0 HG1 THR P 28 -10.182 16.266 0.201 1.00 0.00 H new ATOM 0 HG21 THR P 28 -9.254 17.140 -1.531 1.00 0.00 H new ATOM 0 HG22 THR P 28 -7.666 16.540 -2.066 1.00 0.00 H new ATOM 0 HG23 THR P 28 -9.083 15.464 -2.104 1.00 0.00 H new ATOM 464 N ALA P 29 -6.497 14.786 2.302 1.00 0.00 N ATOM 465 CA ALA P 29 -6.611 14.504 3.720 1.00 0.00 C ATOM 466 C ALA P 29 -7.993 14.591 4.386 1.00 0.00 C ATOM 467 O ALA P 29 -8.265 13.753 5.269 1.00 0.00 O ATOM 468 CB ALA P 29 -5.591 15.454 4.481 1.00 0.00 C ATOM 0 H ALA P 29 -5.792 15.479 2.050 1.00 0.00 H new ATOM 0 HA ALA P 29 -6.387 13.440 3.802 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -5.651 15.268 5.553 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -4.578 15.252 4.134 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -5.843 16.495 4.279 1.00 0.00 H new ATOM 474 N PRO P 30 -8.853 15.536 4.057 1.00 0.00 N ATOM 475 CA PRO P 30 -10.247 15.484 4.469 1.00 0.00 C ATOM 476 C PRO P 30 -11.026 14.248 3.977 1.00 0.00 C ATOM 477 O PRO P 30 -11.669 13.585 4.805 1.00 0.00 O ATOM 478 CB PRO P 30 -10.944 16.845 4.068 1.00 0.00 C ATOM 479 CG PRO P 30 -9.873 17.494 3.212 1.00 0.00 C ATOM 480 CD PRO P 30 -8.520 16.880 3.584 1.00 0.00 C ATOM 0 HA PRO P 30 -10.262 15.364 5.552 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -11.869 16.684 3.515 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -11.195 17.450 4.940 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -10.084 17.334 2.155 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -9.858 18.572 3.375 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -7.849 16.845 2.726 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -8.018 17.461 4.357 1.00 0.00 H new ATOM 488 N ARG P 31 -10.955 13.824 2.678 1.00 0.00 N ATOM 489 CA ARG P 31 -11.480 12.494 2.123 1.00 0.00 C ATOM 490 C ARG P 31 -10.939 11.354 2.942 1.00 0.00 C ATOM 491 O ARG P 31 -11.859 10.626 3.450 1.00 0.00 O ATOM 492 CB ARG P 31 -11.034 12.346 0.671 1.00 0.00 C ATOM 493 CG ARG P 31 -11.591 13.184 -0.509 1.00 0.00 C ATOM 494 CD ARG P 31 -12.734 14.047 -0.030 1.00 0.00 C ATOM 495 NE ARG P 31 -13.189 15.153 -0.892 1.00 0.00 N ATOM 496 CZ ARG P 31 -14.373 15.799 -0.782 1.00 0.00 C ATOM 497 NH1 ARG P 31 -15.173 15.549 0.219 1.00 0.00 N ATOM 498 NH2 ARG P 31 -14.604 16.646 -1.694 1.00 0.00 N ATOM 0 H ARG P 31 -10.524 14.398 1.954 1.00 0.00 H new ATOM 0 HA ARG P 31 -12.569 12.480 2.172 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -9.955 12.502 0.669 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -11.206 11.302 0.407 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -10.802 13.809 -0.927 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -11.931 12.524 -1.307 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -13.588 13.395 0.151 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -12.448 14.472 0.932 1.00 0.00 H new ATOM 0 HE ARG P 31 -12.558 15.457 -1.634 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -14.907 14.863 0.925 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -16.064 16.040 0.295 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -13.920 16.796 -2.436 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -15.474 17.178 -1.687 1.00 0.00 H new ATOM 512 N LEU P 32 -9.678 11.188 3.163 1.00 0.00 N ATOM 513 CA LEU P 32 -9.063 10.081 3.926 1.00 0.00 C ATOM 514 C LEU P 32 -9.683 9.979 5.359 1.00 0.00 C ATOM 515 O LEU P 32 -10.025 8.873 5.749 1.00 0.00 O ATOM 516 CB LEU P 32 -7.542 10.425 3.774 1.00 0.00 C ATOM 517 CG LEU P 32 -6.459 9.387 4.078 1.00 0.00 C ATOM 518 CD1 LEU P 32 -5.060 10.041 4.084 1.00 0.00 C ATOM 519 CD2 LEU P 32 -6.562 8.725 5.367 1.00 0.00 C ATOM 0 H LEU P 32 -8.983 11.844 2.807 1.00 0.00 H new ATOM 0 HA LEU P 32 -9.242 9.062 3.584 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -7.391 10.750 2.745 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -7.345 11.286 4.413 1.00 0.00 H new ATOM 0 HG LEU P 32 -6.604 8.650 3.288 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -4.306 9.285 4.302 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -4.860 10.482 3.107 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -5.025 10.819 4.847 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -5.745 8.012 5.476 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -6.504 9.467 6.163 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -7.514 8.199 5.431 1.00 0.00 H new ATOM 531 N ALA P 33 -9.656 11.102 6.077 1.00 0.00 N ATOM 532 CA ALA P 33 -10.270 11.259 7.404 1.00 0.00 C ATOM 533 C ALA P 33 -11.765 10.861 7.462 1.00 0.00 C ATOM 534 O ALA P 33 -12.204 9.934 8.174 1.00 0.00 O ATOM 535 CB ALA P 33 -10.029 12.676 7.909 1.00 0.00 C ATOM 0 H ALA P 33 -9.196 11.951 5.748 1.00 0.00 H new ATOM 0 HA ALA P 33 -9.782 10.550 8.072 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -10.484 12.794 8.893 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -8.957 12.859 7.980 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -10.474 13.390 7.216 1.00 0.00 H new ATOM 541 N ASP P 34 -12.489 11.510 6.575 1.00 0.00 N ATOM 542 CA ASP P 34 -13.941 11.195 6.477 1.00 0.00 C ATOM 543 C ASP P 34 -14.280 9.765 6.096 1.00 0.00 C ATOM 544 O ASP P 34 -15.197 9.140 6.666 1.00 0.00 O ATOM 545 CB ASP P 34 -14.555 12.329 5.620 1.00 0.00 C ATOM 546 CG ASP P 34 -16.042 12.195 5.350 1.00 0.00 C ATOM 547 OD1 ASP P 34 -16.847 12.394 6.302 1.00 0.00 O ATOM 548 OD2 ASP P 34 -16.497 11.790 4.263 1.00 0.00 O ATOM 0 H ASP P 34 -12.143 12.224 5.934 1.00 0.00 H new ATOM 0 HA ASP P 34 -14.414 11.192 7.459 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -14.376 13.280 6.121 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -14.030 12.368 4.666 1.00 0.00 H new ATOM 553 N LEU P 35 -13.452 9.204 5.232 1.00 0.00 N ATOM 554 CA LEU P 35 -13.704 7.869 4.763 1.00 0.00 C ATOM 555 C LEU P 35 -13.299 6.828 5.875 1.00 0.00 C ATOM 556 O LEU P 35 -14.005 5.873 6.103 1.00 0.00 O ATOM 557 CB LEU P 35 -13.033 7.525 3.425 1.00 0.00 C ATOM 558 CG LEU P 35 -13.837 6.727 2.427 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.296 6.759 2.603 1.00 0.00 C ATOM 560 CD2 LEU P 35 -13.428 7.306 1.062 1.00 0.00 C ATOM 0 H LEU P 35 -12.617 9.649 4.852 1.00 0.00 H new ATOM 0 HA LEU P 35 -14.774 7.814 4.565 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -12.736 8.459 2.948 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -12.119 6.972 3.640 1.00 0.00 H new ATOM 0 HG LEU P 35 -13.615 5.667 2.549 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -15.769 6.152 1.831 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -15.553 6.362 3.585 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -15.650 7.787 2.524 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -13.965 6.784 0.270 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -13.673 8.368 1.029 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -12.355 7.177 0.919 1.00 0.00 H new ATOM 572 N SER P 36 -12.227 7.167 6.592 1.00 0.00 N ATOM 573 CA SER P 36 -11.635 6.345 7.572 1.00 0.00 C ATOM 574 C SER P 36 -12.585 6.116 8.712 1.00 0.00 C ATOM 575 O SER P 36 -12.740 4.941 9.182 1.00 0.00 O ATOM 576 CB SER P 36 -10.323 6.943 8.088 1.00 0.00 C ATOM 577 OG SER P 36 -9.809 6.339 9.168 1.00 0.00 O ATOM 0 H SER P 36 -11.751 8.062 6.479 1.00 0.00 H new ATOM 0 HA SER P 36 -11.406 5.387 7.104 1.00 0.00 H new ATOM 0 HB2 SER P 36 -9.586 6.908 7.286 1.00 0.00 H new ATOM 0 HB3 SER P 36 -10.489 7.994 8.323 1.00 0.00 H new ATOM 0 HG SER P 36 -10.132 5.415 9.211 1.00 0.00 H new ATOM 583 N ALA P 37 -13.342 7.159 9.103 1.00 0.00 N ATOM 584 CA ALA P 37 -14.379 7.172 10.092 1.00 0.00 C ATOM 585 C ALA P 37 -15.641 6.312 9.643 1.00 0.00 C ATOM 586 O ALA P 37 -16.112 5.538 10.491 1.00 0.00 O ATOM 587 CB ALA P 37 -14.785 8.658 10.258 1.00 0.00 C ATOM 0 H ALA P 37 -13.214 8.081 8.685 1.00 0.00 H new ATOM 0 HA ALA P 37 -14.023 6.731 11.023 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -15.577 8.738 11.003 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -13.921 9.237 10.584 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -15.143 9.046 9.304 1.00 0.00 H new ATOM 593 N LYS P 38 -16.127 6.375 8.408 1.00 0.00 N ATOM 594 CA LYS P 38 -17.310 5.577 7.866 1.00 0.00 C ATOM 595 C LYS P 38 -17.027 4.119 7.504 1.00 0.00 C ATOM 596 O LYS P 38 -17.750 3.227 8.000 1.00 0.00 O ATOM 597 CB LYS P 38 -17.771 6.317 6.568 1.00 0.00 C ATOM 598 CG LYS P 38 -18.304 7.700 6.777 1.00 0.00 C ATOM 599 CD LYS P 38 -18.538 8.319 5.376 1.00 0.00 C ATOM 600 CE LYS P 38 -18.812 9.787 5.347 1.00 0.00 C ATOM 601 NZ LYS P 38 -20.089 10.059 6.060 1.00 0.00 N ATOM 0 H LYS P 38 -15.722 6.992 7.704 1.00 0.00 H new ATOM 0 HA LYS P 38 -18.054 5.530 8.662 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -16.927 6.370 5.880 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -18.541 5.718 6.082 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -19.234 7.672 7.345 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -17.598 8.301 7.350 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -17.660 8.121 4.762 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -19.377 7.803 4.908 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -17.994 10.331 5.820 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -18.875 10.137 4.317 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -20.303 11.076 6.014 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -20.859 9.523 5.611 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -20.000 9.769 7.055 1.00 0.00 H new ATOM 615 N LEU P 39 -15.989 3.927 6.684 1.00 0.00 N ATOM 616 CA LEU P 39 -15.486 2.582 6.394 1.00 0.00 C ATOM 617 C LEU P 39 -15.182 1.737 7.630 1.00 0.00 C ATOM 618 O LEU P 39 -15.057 0.517 7.496 1.00 0.00 O ATOM 619 CB LEU P 39 -14.194 2.726 5.588 1.00 0.00 C ATOM 620 CG LEU P 39 -14.334 2.936 4.028 1.00 0.00 C ATOM 621 CD1 LEU P 39 -12.965 3.460 3.672 1.00 0.00 C ATOM 622 CD2 LEU P 39 -14.639 1.561 3.479 1.00 0.00 C ATOM 0 H LEU P 39 -15.485 4.679 6.213 1.00 0.00 H new ATOM 0 HA LEU P 39 -16.277 2.063 5.852 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -13.636 3.570 5.993 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -13.590 1.834 5.756 1.00 0.00 H new ATOM 0 HG LEU P 39 -15.104 3.610 3.652 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -12.917 3.653 2.600 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -12.777 4.385 4.216 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -12.211 2.721 3.942 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -14.752 1.618 2.396 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -13.822 0.882 3.723 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -15.564 1.190 3.921 1.00 0.00 H new ATOM 634 N ALA P 40 -14.714 2.369 8.700 1.00 0.00 N ATOM 635 CA ALA P 40 -14.249 1.840 10.000 1.00 0.00 C ATOM 636 C ALA P 40 -12.853 1.242 9.873 1.00 0.00 C ATOM 637 O ALA P 40 -12.491 0.162 10.409 1.00 0.00 O ATOM 638 CB ALA P 40 -15.384 0.874 10.500 1.00 0.00 C ATOM 0 H ALA P 40 -14.638 3.386 8.687 1.00 0.00 H new ATOM 0 HA ALA P 40 -14.107 2.607 10.761 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -15.101 0.447 11.462 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -16.314 1.432 10.610 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -15.525 0.072 9.775 1.00 0.00 H new ATOM 644 N LEU P 41 -12.053 1.875 9.016 1.00 0.00 N ATOM 645 CA LEU P 41 -10.719 1.482 8.583 1.00 0.00 C ATOM 646 C LEU P 41 -9.697 2.567 8.912 1.00 0.00 C ATOM 647 O LEU P 41 -9.997 3.782 8.921 1.00 0.00 O ATOM 648 CB LEU P 41 -10.782 1.269 7.037 1.00 0.00 C ATOM 649 CG LEU P 41 -11.443 -0.058 6.559 1.00 0.00 C ATOM 650 CD1 LEU P 41 -11.150 -0.172 5.053 1.00 0.00 C ATOM 651 CD2 LEU P 41 -11.000 -1.302 7.274 1.00 0.00 C ATOM 0 H LEU P 41 -12.348 2.745 8.573 1.00 0.00 H new ATOM 0 HA LEU P 41 -10.410 0.572 9.097 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -11.328 2.103 6.597 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -9.767 1.309 6.643 1.00 0.00 H new ATOM 0 HG LEU P 41 -12.507 0.001 6.788 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -11.593 -1.089 4.665 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -11.577 0.686 4.533 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -10.072 -0.193 4.893 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -11.523 -2.165 6.861 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -9.926 -1.433 7.145 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -11.229 -1.213 8.336 1.00 0.00 H new ATOM 663 N GLY P 42 -8.481 2.063 9.099 1.00 0.00 N ATOM 664 CA GLY P 42 -7.244 2.826 9.257 1.00 0.00 C ATOM 665 C GLY P 42 -7.015 3.750 8.085 1.00 0.00 C ATOM 666 O GLY P 42 -7.269 3.390 6.910 1.00 0.00 O ATOM 0 H GLY P 42 -8.322 1.057 9.147 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -7.288 3.407 10.178 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -6.402 2.141 9.353 1.00 0.00 H new ATOM 670 N THR P 43 -6.437 4.920 8.364 1.00 0.00 N ATOM 671 CA THR P 43 -6.156 5.944 7.421 1.00 0.00 C ATOM 672 C THR P 43 -5.301 5.370 6.196 1.00 0.00 C ATOM 673 O THR P 43 -5.753 5.605 5.057 1.00 0.00 O ATOM 674 CB THR P 43 -5.453 7.171 8.074 1.00 0.00 C ATOM 675 OG1 THR P 43 -4.684 6.873 9.229 1.00 0.00 O ATOM 676 CG2 THR P 43 -6.528 8.202 8.617 1.00 0.00 C ATOM 0 H THR P 43 -6.147 5.168 9.310 1.00 0.00 H new ATOM 0 HA THR P 43 -7.112 6.298 7.035 1.00 0.00 H new ATOM 0 HB THR P 43 -4.815 7.548 7.274 1.00 0.00 H new ATOM 0 HG1 THR P 43 -4.278 7.696 9.573 1.00 0.00 H new ATOM 0 HG21 THR P 43 -6.020 9.053 9.070 1.00 0.00 H new ATOM 0 HG22 THR P 43 -7.150 8.548 7.791 1.00 0.00 H new ATOM 0 HG23 THR P 43 -7.155 7.715 9.364 1.00 0.00 H new ATOM 684 N ALA P 44 -4.267 4.583 6.480 1.00 0.00 N ATOM 685 CA ALA P 44 -3.455 3.901 5.476 1.00 0.00 C ATOM 686 C ALA P 44 -4.142 3.131 4.352 1.00 0.00 C ATOM 687 O ALA P 44 -3.872 3.201 3.138 1.00 0.00 O ATOM 688 CB ALA P 44 -2.274 3.205 6.182 1.00 0.00 C ATOM 0 H ALA P 44 -3.963 4.397 7.436 1.00 0.00 H new ATOM 0 HA ALA P 44 -3.070 4.683 4.822 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -1.659 2.692 5.443 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -1.671 3.950 6.701 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -2.656 2.481 6.902 1.00 0.00 H new ATOM 694 N GLN P 45 -5.248 2.412 4.735 1.00 0.00 N ATOM 695 CA GLN P 45 -6.065 1.655 3.805 1.00 0.00 C ATOM 696 C GLN P 45 -6.694 2.547 2.773 1.00 0.00 C ATOM 697 O GLN P 45 -6.553 2.117 1.587 1.00 0.00 O ATOM 698 CB GLN P 45 -7.178 0.894 4.590 1.00 0.00 C ATOM 699 CG GLN P 45 -6.614 -0.431 5.156 1.00 0.00 C ATOM 700 CD GLN P 45 -5.447 -0.257 6.160 1.00 0.00 C ATOM 701 OE1 GLN P 45 -4.232 -0.203 5.840 1.00 0.00 O ATOM 702 NE2 GLN P 45 -5.686 -0.132 7.425 1.00 0.00 N ATOM 0 H GLN P 45 -5.572 2.360 5.701 1.00 0.00 H new ATOM 0 HA GLN P 45 -5.421 0.944 3.288 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -7.552 1.517 5.403 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -8.022 0.688 3.932 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -7.421 -0.974 5.648 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -6.273 -1.050 4.326 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -6.646 -0.164 7.768 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -4.915 -0.001 8.079 1.00 0.00 H new ATOM 711 N VAL P 46 -7.140 3.782 3.106 1.00 0.00 N ATOM 712 CA VAL P 46 -7.884 4.601 2.112 1.00 0.00 C ATOM 713 C VAL P 46 -6.964 5.027 0.971 1.00 0.00 C ATOM 714 O VAL P 46 -7.254 4.774 -0.178 1.00 0.00 O ATOM 715 CB VAL P 46 -8.547 5.828 2.811 1.00 0.00 C ATOM 716 CG1 VAL P 46 -9.594 6.461 1.879 1.00 0.00 C ATOM 717 CG2 VAL P 46 -9.215 5.508 4.122 1.00 0.00 C ATOM 0 H VAL P 46 -7.007 4.222 4.017 1.00 0.00 H new ATOM 0 HA VAL P 46 -8.680 3.996 1.679 1.00 0.00 H new ATOM 0 HB VAL P 46 -7.729 6.515 3.026 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -10.052 7.317 2.375 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -9.111 6.790 0.959 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -10.362 5.725 1.642 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -9.650 6.416 4.540 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -10.001 4.771 3.959 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -8.478 5.105 4.817 1.00 0.00 H new ATOM 727 N LYS P 47 -5.817 5.527 1.333 1.00 0.00 N ATOM 728 CA LYS P 47 -4.740 5.932 0.439 1.00 0.00 C ATOM 729 C LYS P 47 -4.322 4.824 -0.504 1.00 0.00 C ATOM 730 O LYS P 47 -4.203 5.107 -1.716 1.00 0.00 O ATOM 731 CB LYS P 47 -3.578 6.317 1.322 1.00 0.00 C ATOM 732 CG LYS P 47 -3.858 7.623 2.096 1.00 0.00 C ATOM 733 CD LYS P 47 -2.635 8.154 2.776 1.00 0.00 C ATOM 734 CE LYS P 47 -2.295 7.382 4.033 1.00 0.00 C ATOM 735 NZ LYS P 47 -1.029 7.832 4.514 1.00 0.00 N ATOM 0 H LYS P 47 -5.583 5.676 2.315 1.00 0.00 H new ATOM 0 HA LYS P 47 -5.075 6.757 -0.190 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -3.375 5.512 2.028 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -2.683 6.440 0.713 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -4.244 8.375 1.408 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -4.635 7.443 2.839 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -1.792 8.111 2.087 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -2.789 9.203 3.027 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -3.064 7.535 4.791 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -2.262 6.313 3.823 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -0.781 7.310 5.379 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -0.303 7.665 3.789 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 -1.080 8.849 4.726 1.00 0.00 H new ATOM 749 N ILE P 48 -4.017 3.628 0.064 1.00 0.00 N ATOM 750 CA ILE P 48 -3.508 2.505 -0.705 1.00 0.00 C ATOM 751 C ILE P 48 -4.621 2.021 -1.662 1.00 0.00 C ATOM 752 O ILE P 48 -4.269 1.724 -2.774 1.00 0.00 O ATOM 753 CB ILE P 48 -3.057 1.334 0.159 1.00 0.00 C ATOM 754 CG1 ILE P 48 -1.855 1.809 1.055 1.00 0.00 C ATOM 755 CG2 ILE P 48 -2.658 0.019 -0.644 1.00 0.00 C ATOM 756 CD1 ILE P 48 -1.473 0.933 2.220 1.00 0.00 C ATOM 0 H ILE P 48 -4.122 3.435 1.060 1.00 0.00 H new ATOM 0 HA ILE P 48 -2.629 2.856 -1.246 1.00 0.00 H new ATOM 0 HB ILE P 48 -3.918 1.041 0.760 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -0.980 1.919 0.415 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -2.094 2.800 1.442 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -2.351 -0.757 0.058 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -3.515 -0.330 -1.219 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -1.834 0.242 -1.321 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -0.631 1.379 2.750 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -2.321 0.840 2.899 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -1.190 -0.054 1.855 1.00 0.00 H new ATOM 768 N TRP P 49 -5.902 2.066 -1.201 1.00 0.00 N ATOM 769 CA TRP P 49 -7.019 1.675 -2.044 1.00 0.00 C ATOM 770 C TRP P 49 -7.147 2.643 -3.274 1.00 0.00 C ATOM 771 O TRP P 49 -7.065 2.235 -4.469 1.00 0.00 O ATOM 772 CB TRP P 49 -8.386 1.739 -1.319 1.00 0.00 C ATOM 773 CG TRP P 49 -9.536 1.490 -2.318 1.00 0.00 C ATOM 774 CD1 TRP P 49 -9.785 0.280 -2.824 1.00 0.00 C ATOM 775 CD2 TRP P 49 -10.494 2.368 -2.885 1.00 0.00 C ATOM 776 NE1 TRP P 49 -10.911 0.337 -3.613 1.00 0.00 N ATOM 777 CE2 TRP P 49 -11.296 1.648 -3.759 1.00 0.00 C ATOM 778 CE3 TRP P 49 -10.624 3.753 -2.921 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -12.354 2.250 -4.437 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -11.578 4.423 -3.707 1.00 0.00 C ATOM 781 CH2 TRP P 49 -12.488 3.647 -4.536 1.00 0.00 C ATOM 0 H TRP P 49 -6.163 2.367 -0.262 1.00 0.00 H new ATOM 0 HA TRP P 49 -6.802 0.648 -2.338 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -8.419 0.994 -0.524 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -8.510 2.714 -0.848 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -9.195 -0.606 -2.642 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -11.385 -0.467 -4.024 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -9.956 4.345 -2.313 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -13.098 1.621 -4.903 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -11.635 5.501 -3.696 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -13.217 4.112 -5.183 1.00 0.00 H new ATOM 792 N PHE P 50 -7.189 3.918 -2.986 1.00 0.00 N ATOM 793 CA PHE P 50 -7.281 4.859 -4.133 1.00 0.00 C ATOM 794 C PHE P 50 -6.077 4.892 -5.077 1.00 0.00 C ATOM 795 O PHE P 50 -6.338 5.017 -6.296 1.00 0.00 O ATOM 796 CB PHE P 50 -7.251 6.287 -3.435 1.00 0.00 C ATOM 797 CG PHE P 50 -8.607 6.897 -3.097 1.00 0.00 C ATOM 798 CD1 PHE P 50 -9.092 7.855 -3.970 1.00 0.00 C ATOM 799 CD2 PHE P 50 -9.292 6.701 -1.866 1.00 0.00 C ATOM 800 CE1 PHE P 50 -10.251 8.576 -3.638 1.00 0.00 C ATOM 801 CE2 PHE P 50 -10.481 7.396 -1.567 1.00 0.00 C ATOM 802 CZ PHE P 50 -10.971 8.375 -2.447 1.00 0.00 C ATOM 0 H PHE P 50 -7.165 4.331 -2.054 1.00 0.00 H new ATOM 0 HA PHE P 50 -8.149 4.572 -4.727 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -6.672 6.207 -2.515 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -6.718 6.977 -4.089 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -8.582 8.047 -4.902 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -8.892 6.004 -1.144 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -10.607 9.322 -4.333 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -11.018 7.175 -0.657 1.00 0.00 H new ATOM 0 HZ PHE P 50 -11.859 8.946 -2.220 1.00 0.00 H new ATOM 812 N LYS P 51 -4.837 4.757 -4.551 1.00 0.00 N ATOM 813 CA LYS P 51 -3.577 4.721 -5.344 1.00 0.00 C ATOM 814 C LYS P 51 -3.577 3.518 -6.247 1.00 0.00 C ATOM 815 O LYS P 51 -3.285 3.561 -7.428 1.00 0.00 O ATOM 816 CB LYS P 51 -2.357 4.688 -4.420 1.00 0.00 C ATOM 817 CG LYS P 51 -2.022 6.070 -3.803 1.00 0.00 C ATOM 818 CD LYS P 51 -1.238 6.033 -2.537 1.00 0.00 C ATOM 819 CE LYS P 51 -0.511 4.674 -1.998 1.00 0.00 C ATOM 820 NZ LYS P 51 0.621 5.200 -1.199 1.00 0.00 N ATOM 0 H LYS P 51 -4.677 4.668 -3.548 1.00 0.00 H new ATOM 0 HA LYS P 51 -3.521 5.624 -5.951 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -2.536 3.973 -3.617 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -1.494 4.329 -4.981 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -1.465 6.651 -4.538 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -2.955 6.601 -3.617 1.00 0.00 H new ATOM 0 HD2 LYS P 51 -0.458 6.789 -2.630 1.00 0.00 H new ATOM 0 HD3 LYS P 51 -1.909 6.364 -1.744 1.00 0.00 H new ATOM 0 HE2 LYS P 51 -1.185 4.068 -1.393 1.00 0.00 H new ATOM 0 HE3 LYS P 51 -0.168 4.046 -2.820 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 1.163 4.407 -0.801 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 1.241 5.771 -1.809 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 0.255 5.792 -0.426 1.00 0.00 H new