USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 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 Set 1.1: P 20 HIS :FLIP no HD1:sc= -0.882 F(o=-3.4!,f=-0.87) USER MOD Set 1.2: P 38 LYS NZ :NH3+ 131:sc= 0.0126 (180deg=0.284) USER MOD Set 2.1: P 10 THR OG1 : rot 180:sc= -0.232 USER MOD Set 2.2: P 13 GLN :FLIP amide:sc= 0.82 F(o=-0.53,f=0.59) 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 19 GLN : amide:sc= -0.033 X(o=-0.033,f=-0.033) USER MOD Single : P 23 GLN : amide:sc= -0.146 K(o=-0.15,f=-0.8) USER MOD Single : P 26 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 THR OG1 : rot 180:sc= -0.0289 USER MOD Single : P 36 SER OG : rot 73:sc= 1.25 USER MOD Single : P 43 THR OG1 : rot 180:sc= 0 USER MOD Single : P 45 GLN : amide:sc= -0.177 X(o=-0.18,f=-0.11) USER MOD Single : P 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 LYS NZ :NH3+ -168:sc= -0.0898 (180deg=-0.316) USER MOD ----------------------------------------------------------------- ATOM 158 N THR P 10 -13.587 -6.323 1.929 1.00 0.00 N ATOM 159 CA THR P 10 -14.832 -6.876 1.376 1.00 0.00 C ATOM 160 C THR P 10 -15.480 -5.852 0.364 1.00 0.00 C ATOM 161 O THR P 10 -15.143 -4.672 0.397 1.00 0.00 O ATOM 162 CB THR P 10 -15.802 -7.150 2.517 1.00 0.00 C ATOM 163 OG1 THR P 10 -16.179 -5.942 3.085 1.00 0.00 O ATOM 164 CG2 THR P 10 -15.311 -8.177 3.560 1.00 0.00 C ATOM 0 HA THR P 10 -14.612 -7.802 0.845 1.00 0.00 H new ATOM 0 HB THR P 10 -16.675 -7.643 2.088 1.00 0.00 H new ATOM 0 HG1 THR P 10 -16.805 -6.108 3.820 1.00 0.00 H new ATOM 0 HG21 THR P 10 -16.071 -8.304 4.331 1.00 0.00 H new ATOM 0 HG22 THR P 10 -15.128 -9.134 3.071 1.00 0.00 H new ATOM 0 HG23 THR P 10 -14.387 -7.820 4.015 1.00 0.00 H new ATOM 172 N SER P 11 -16.520 -6.292 -0.369 1.00 0.00 N ATOM 173 CA SER P 11 -17.228 -5.437 -1.279 1.00 0.00 C ATOM 174 C SER P 11 -17.881 -4.259 -0.527 1.00 0.00 C ATOM 175 O SER P 11 -17.817 -3.160 -1.087 1.00 0.00 O ATOM 176 CB SER P 11 -18.305 -6.219 -2.103 1.00 0.00 C ATOM 177 OG SER P 11 -17.682 -7.175 -2.944 1.00 0.00 O ATOM 0 H SER P 11 -16.874 -7.248 -0.332 1.00 0.00 H new ATOM 0 HA SER P 11 -16.496 -5.044 -1.984 1.00 0.00 H new ATOM 0 HB2 SER P 11 -18.999 -6.717 -1.426 1.00 0.00 H new ATOM 0 HB3 SER P 11 -18.890 -5.522 -2.704 1.00 0.00 H new ATOM 0 HG SER P 11 -18.366 -7.658 -3.453 1.00 0.00 H new ATOM 183 N SER P 12 -18.445 -4.512 0.639 1.00 0.00 N ATOM 184 CA SER P 12 -18.900 -3.435 1.614 1.00 0.00 C ATOM 185 C SER P 12 -17.890 -2.385 1.898 1.00 0.00 C ATOM 186 O SER P 12 -18.238 -1.210 2.028 1.00 0.00 O ATOM 187 CB SER P 12 -19.276 -4.093 2.878 1.00 0.00 C ATOM 188 OG SER P 12 -19.968 -3.138 3.679 1.00 0.00 O ATOM 0 H SER P 12 -18.618 -5.460 0.974 1.00 0.00 H new ATOM 0 HA SER P 12 -19.736 -2.919 1.142 1.00 0.00 H new ATOM 0 HB2 SER P 12 -19.909 -4.959 2.684 1.00 0.00 H new ATOM 0 HB3 SER P 12 -18.389 -4.456 3.398 1.00 0.00 H new ATOM 0 HG SER P 12 -20.231 -3.552 4.527 1.00 0.00 H new ATOM 194 N GLN P 13 -16.687 -2.830 2.238 1.00 0.00 N ATOM 195 CA GLN P 13 -15.584 -1.872 2.445 1.00 0.00 C ATOM 196 C GLN P 13 -15.280 -1.075 1.126 1.00 0.00 C ATOM 197 O GLN P 13 -15.397 0.160 1.229 1.00 0.00 O ATOM 198 CB GLN P 13 -14.364 -2.574 2.978 1.00 0.00 C ATOM 199 CG GLN P 13 -14.675 -3.197 4.304 1.00 0.00 C ATOM 200 CD GLN P 13 -13.514 -3.884 5.024 1.00 0.00 C ATOM 201 OE1 GLN P 13 -12.979 -3.244 5.999 1.00 0.00 O flip ATOM 202 NE2 GLN P 13 -13.020 -4.905 4.532 1.00 0.00 N flip ATOM 0 H GLN P 13 -16.444 -3.811 2.375 1.00 0.00 H new ATOM 0 HA GLN P 13 -15.891 -1.143 3.195 1.00 0.00 H new ATOM 0 HB2 GLN P 13 -14.037 -3.339 2.274 1.00 0.00 H new ATOM 0 HB3 GLN P 13 -13.542 -1.866 3.083 1.00 0.00 H new ATOM 0 HG2 GLN P 13 -15.073 -2.423 4.960 1.00 0.00 H new ATOM 0 HG3 GLN P 13 -15.468 -3.930 4.159 1.00 0.00 H new ATOM 0 HE21 GLN P 13 -13.487 -5.375 3.757 1.00 0.00 H new ATOM 0 HE22 GLN P 13 -12.145 -5.277 4.901 1.00 0.00 H new ATOM 211 N ILE P 14 -15.174 -1.772 0.024 1.00 0.00 N ATOM 212 CA ILE P 14 -14.956 -0.989 -1.211 1.00 0.00 C ATOM 213 C ILE P 14 -16.154 -0.067 -1.532 1.00 0.00 C ATOM 214 O ILE P 14 -15.937 0.928 -2.107 1.00 0.00 O ATOM 215 CB ILE P 14 -14.565 -1.860 -2.397 1.00 0.00 C ATOM 216 CG1 ILE P 14 -13.252 -2.490 -2.001 1.00 0.00 C ATOM 217 CG2 ILE P 14 -14.449 -1.179 -3.736 1.00 0.00 C ATOM 218 CD1 ILE P 14 -13.071 -3.751 -2.903 1.00 0.00 C ATOM 0 H ILE P 14 -15.226 -2.786 -0.069 1.00 0.00 H new ATOM 0 HA ILE P 14 -14.101 -0.341 -1.017 1.00 0.00 H new ATOM 0 HB ILE P 14 -15.373 -2.570 -2.576 1.00 0.00 H new ATOM 0 HG12 ILE P 14 -12.428 -1.790 -2.144 1.00 0.00 H new ATOM 0 HG13 ILE P 14 -13.257 -2.766 -0.946 1.00 0.00 H new ATOM 0 HG21 ILE P 14 -14.165 -1.910 -4.493 1.00 0.00 H new ATOM 0 HG22 ILE P 14 -15.408 -0.735 -4.002 1.00 0.00 H new ATOM 0 HG23 ILE P 14 -13.690 -0.399 -3.683 1.00 0.00 H new ATOM 0 HD11 ILE P 14 -12.131 -4.244 -2.654 1.00 0.00 H new ATOM 0 HD12 ILE P 14 -13.898 -4.440 -2.735 1.00 0.00 H new ATOM 0 HD13 ILE P 14 -13.057 -3.450 -3.951 1.00 0.00 H new ATOM 230 N ALA P 15 -17.349 -0.467 -1.089 1.00 0.00 N ATOM 231 CA ALA P 15 -18.598 0.306 -1.248 1.00 0.00 C ATOM 232 C ALA P 15 -18.556 1.588 -0.365 1.00 0.00 C ATOM 233 O ALA P 15 -18.873 2.656 -0.907 1.00 0.00 O ATOM 234 CB ALA P 15 -19.855 -0.479 -0.842 1.00 0.00 C ATOM 0 H ALA P 15 -17.485 -1.352 -0.600 1.00 0.00 H new ATOM 0 HA ALA P 15 -18.659 0.544 -2.310 1.00 0.00 H new ATOM 0 HB1 ALA P 15 -20.736 0.147 -0.983 1.00 0.00 H new ATOM 0 HB2 ALA P 15 -19.942 -1.372 -1.460 1.00 0.00 H new ATOM 0 HB3 ALA P 15 -19.780 -0.769 0.206 1.00 0.00 H new ATOM 240 N GLU P 16 -18.117 1.471 0.890 1.00 0.00 N ATOM 241 CA GLU P 16 -17.790 2.624 1.768 1.00 0.00 C ATOM 242 C GLU P 16 -16.743 3.498 1.007 1.00 0.00 C ATOM 243 O GLU P 16 -16.955 4.703 0.894 1.00 0.00 O ATOM 244 CB GLU P 16 -17.142 2.180 3.081 1.00 0.00 C ATOM 245 CG GLU P 16 -17.827 1.374 4.181 1.00 0.00 C ATOM 246 CD GLU P 16 -19.173 2.096 4.562 1.00 0.00 C ATOM 247 OE1 GLU P 16 -19.102 3.219 5.148 1.00 0.00 O ATOM 248 OE2 GLU P 16 -20.297 1.515 4.405 1.00 0.00 O ATOM 0 H GLU P 16 -17.973 0.568 1.341 1.00 0.00 H new ATOM 0 HA GLU P 16 -18.711 3.158 2.000 1.00 0.00 H new ATOM 0 HB2 GLU P 16 -16.261 1.605 2.797 1.00 0.00 H new ATOM 0 HB3 GLU P 16 -16.787 3.092 3.560 1.00 0.00 H new ATOM 0 HG2 GLU P 16 -18.025 0.358 3.839 1.00 0.00 H new ATOM 0 HG3 GLU P 16 -17.178 1.296 5.054 1.00 0.00 H new ATOM 255 N LEU P 17 -15.576 2.904 0.578 1.00 0.00 N ATOM 256 CA LEU P 17 -14.479 3.642 0.073 1.00 0.00 C ATOM 257 C LEU P 17 -14.865 4.366 -1.170 1.00 0.00 C ATOM 258 O LEU P 17 -14.601 5.543 -1.306 1.00 0.00 O ATOM 259 CB LEU P 17 -13.295 2.786 -0.244 1.00 0.00 C ATOM 260 CG LEU P 17 -12.436 2.540 0.991 1.00 0.00 C ATOM 261 CD1 LEU P 17 -11.649 1.165 1.048 1.00 0.00 C ATOM 262 CD2 LEU P 17 -11.449 3.675 1.352 1.00 0.00 C ATOM 0 H LEU P 17 -15.422 1.896 0.594 1.00 0.00 H new ATOM 0 HA LEU P 17 -14.201 4.339 0.864 1.00 0.00 H new ATOM 0 HB2 LEU P 17 -13.633 1.832 -0.649 1.00 0.00 H new ATOM 0 HB3 LEU P 17 -12.694 3.266 -1.017 1.00 0.00 H new ATOM 0 HG LEU P 17 -13.227 2.501 1.740 1.00 0.00 H new ATOM 0 HD11 LEU P 17 -11.077 1.112 1.974 1.00 0.00 H new ATOM 0 HD12 LEU P 17 -12.358 0.338 1.011 1.00 0.00 H new ATOM 0 HD13 LEU P 17 -10.970 1.099 0.198 1.00 0.00 H new ATOM 0 HD21 LEU P 17 -10.888 3.399 2.245 1.00 0.00 H new ATOM 0 HD22 LEU P 17 -10.758 3.834 0.524 1.00 0.00 H new ATOM 0 HD23 LEU P 17 -12.004 4.593 1.542 1.00 0.00 H new ATOM 274 N GLU P 18 -15.664 3.727 -2.081 1.00 0.00 N ATOM 275 CA GLU P 18 -16.279 4.414 -3.278 1.00 0.00 C ATOM 276 C GLU P 18 -17.305 5.482 -2.916 1.00 0.00 C ATOM 277 O GLU P 18 -17.236 6.553 -3.538 1.00 0.00 O ATOM 278 CB GLU P 18 -17.001 3.374 -4.195 1.00 0.00 C ATOM 279 CG GLU P 18 -15.947 2.684 -5.133 1.00 0.00 C ATOM 280 CD GLU P 18 -16.513 1.562 -6.044 1.00 0.00 C ATOM 281 OE1 GLU P 18 -17.700 1.268 -6.005 1.00 0.00 O ATOM 282 OE2 GLU P 18 -15.726 0.979 -6.852 1.00 0.00 O ATOM 0 H GLU P 18 -15.901 2.737 -2.014 1.00 0.00 H new ATOM 0 HA GLU P 18 -15.444 4.895 -3.787 1.00 0.00 H new ATOM 0 HB2 GLU P 18 -17.507 2.625 -3.586 1.00 0.00 H new ATOM 0 HB3 GLU P 18 -17.767 3.869 -4.792 1.00 0.00 H new ATOM 0 HG2 GLU P 18 -15.490 3.447 -5.763 1.00 0.00 H new ATOM 0 HG3 GLU P 18 -15.154 2.264 -4.515 1.00 0.00 H new ATOM 289 N GLN P 19 -18.245 5.221 -2.007 1.00 0.00 N ATOM 290 CA GLN P 19 -19.325 6.235 -1.739 1.00 0.00 C ATOM 291 C GLN P 19 -18.794 7.492 -1.110 1.00 0.00 C ATOM 292 O GLN P 19 -19.082 8.579 -1.591 1.00 0.00 O ATOM 293 CB GLN P 19 -20.334 5.534 -0.788 1.00 0.00 C ATOM 294 CG GLN P 19 -21.197 4.536 -1.611 1.00 0.00 C ATOM 295 CD GLN P 19 -22.113 5.033 -2.657 1.00 0.00 C ATOM 296 OE1 GLN P 19 -23.003 5.786 -2.334 1.00 0.00 O ATOM 297 NE2 GLN P 19 -21.852 4.810 -3.954 1.00 0.00 N ATOM 0 H GLN P 19 -18.303 4.365 -1.455 1.00 0.00 H new ATOM 0 HA GLN P 19 -19.787 6.551 -2.674 1.00 0.00 H new ATOM 0 HB2 GLN P 19 -19.801 5.007 0.004 1.00 0.00 H new ATOM 0 HB3 GLN P 19 -20.972 6.274 -0.305 1.00 0.00 H new ATOM 0 HG2 GLN P 19 -20.513 3.834 -2.088 1.00 0.00 H new ATOM 0 HG3 GLN P 19 -21.796 3.965 -0.901 1.00 0.00 H new ATOM 0 HE21 GLN P 19 -21.100 4.174 -4.221 1.00 0.00 H new ATOM 0 HE22 GLN P 19 -22.405 5.276 -4.673 1.00 0.00 H new ATOM 306 N HIS P 20 -17.934 7.414 -0.122 1.00 0.00 N ATOM 307 CA HIS P 20 -17.161 8.575 0.410 1.00 0.00 C ATOM 308 C HIS P 20 -16.115 9.172 -0.639 1.00 0.00 C ATOM 309 O HIS P 20 -15.778 10.360 -0.672 1.00 0.00 O ATOM 310 CB HIS P 20 -16.696 8.241 1.733 1.00 0.00 C ATOM 311 CG HIS P 20 -17.862 7.885 2.562 1.00 0.00 C ATOM 312 ND1 HIS P 20 -18.187 6.651 3.126 1.00 0.00 N flip ATOM 313 CD2 HIS P 20 -18.956 8.660 2.744 1.00 0.00 C flip ATOM 314 CE1 HIS P 20 -19.612 6.698 3.469 1.00 0.00 C flip ATOM 315 NE2 HIS P 20 -20.019 7.992 3.267 1.00 0.00 N flip ATOM 0 H HIS P 20 -17.729 6.539 0.361 1.00 0.00 H new ATOM 0 HA HIS P 20 -17.795 9.452 0.542 1.00 0.00 H new ATOM 0 HB2 HIS P 20 -15.994 7.408 1.689 1.00 0.00 H new ATOM 0 HB3 HIS P 20 -16.163 9.085 2.171 1.00 0.00 H new ATOM 0 HD2 HIS P 20 -18.983 9.711 2.497 1.00 0.00 H new ATOM 0 HE1 HIS P 20 -20.221 5.875 3.813 1.00 0.00 H new ATOM 0 HE2 HIS P 20 -20.941 8.379 3.470 1.00 0.00 H new ATOM 323 N PHE P 21 -15.569 8.314 -1.506 1.00 0.00 N ATOM 324 CA PHE P 21 -14.822 8.810 -2.637 1.00 0.00 C ATOM 325 C PHE P 21 -15.595 9.665 -3.631 1.00 0.00 C ATOM 326 O PHE P 21 -14.992 10.566 -4.229 1.00 0.00 O ATOM 327 CB PHE P 21 -14.099 7.669 -3.349 1.00 0.00 C ATOM 328 CG PHE P 21 -13.796 7.826 -4.838 1.00 0.00 C ATOM 329 CD1 PHE P 21 -14.916 7.682 -5.678 1.00 0.00 C ATOM 330 CD2 PHE P 21 -12.539 8.042 -5.418 1.00 0.00 C ATOM 331 CE1 PHE P 21 -14.876 7.906 -7.036 1.00 0.00 C ATOM 332 CE2 PHE P 21 -12.463 8.149 -6.850 1.00 0.00 C ATOM 333 CZ PHE P 21 -13.623 8.033 -7.661 1.00 0.00 C ATOM 0 H PHE P 21 -15.634 7.298 -1.440 1.00 0.00 H new ATOM 0 HA PHE P 21 -14.102 9.501 -2.199 1.00 0.00 H new ATOM 0 HB2 PHE P 21 -13.154 7.500 -2.833 1.00 0.00 H new ATOM 0 HB3 PHE P 21 -14.697 6.766 -3.224 1.00 0.00 H new ATOM 0 HD1 PHE P 21 -15.854 7.381 -5.235 1.00 0.00 H new ATOM 0 HD2 PHE P 21 -11.652 8.126 -4.807 1.00 0.00 H new ATOM 0 HE1 PHE P 21 -15.788 7.983 -7.609 1.00 0.00 H new ATOM 0 HE2 PHE P 21 -11.505 8.321 -7.318 1.00 0.00 H new ATOM 0 HZ PHE P 21 -13.544 8.042 -8.738 1.00 0.00 H new ATOM 343 N LEU P 22 -16.899 9.447 -3.731 1.00 0.00 N ATOM 344 CA LEU P 22 -17.741 10.352 -4.586 1.00 0.00 C ATOM 345 C LEU P 22 -17.535 11.781 -4.134 1.00 0.00 C ATOM 346 O LEU P 22 -17.631 12.718 -4.907 1.00 0.00 O ATOM 347 CB LEU P 22 -19.238 9.944 -4.592 1.00 0.00 C ATOM 348 CG LEU P 22 -19.587 8.546 -5.073 1.00 0.00 C ATOM 349 CD1 LEU P 22 -21.087 8.312 -4.987 1.00 0.00 C ATOM 350 CD2 LEU P 22 -19.182 8.384 -6.511 1.00 0.00 C ATOM 0 H LEU P 22 -17.403 8.693 -3.264 1.00 0.00 H new ATOM 0 HA LEU P 22 -17.419 10.257 -5.623 1.00 0.00 H new ATOM 0 HB2 LEU P 22 -19.620 10.054 -3.577 1.00 0.00 H new ATOM 0 HB3 LEU P 22 -19.778 10.657 -5.215 1.00 0.00 H new ATOM 0 HG LEU P 22 -19.059 7.832 -4.440 1.00 0.00 H new ATOM 0 HD11 LEU P 22 -21.319 7.306 -5.336 1.00 0.00 H new ATOM 0 HD12 LEU P 22 -21.414 8.422 -3.953 1.00 0.00 H new ATOM 0 HD13 LEU P 22 -21.605 9.040 -5.611 1.00 0.00 H new ATOM 0 HD21 LEU P 22 -19.435 7.379 -6.849 1.00 0.00 H new ATOM 0 HD22 LEU P 22 -19.709 9.116 -7.122 1.00 0.00 H new ATOM 0 HD23 LEU P 22 -18.107 8.539 -6.606 1.00 0.00 H new ATOM 362 N GLN P 23 -17.238 11.945 -2.860 1.00 0.00 N ATOM 363 CA GLN P 23 -17.071 13.280 -2.163 1.00 0.00 C ATOM 364 C GLN P 23 -15.719 13.892 -2.272 1.00 0.00 C ATOM 365 O GLN P 23 -15.572 15.062 -2.004 1.00 0.00 O ATOM 366 CB GLN P 23 -17.502 13.151 -0.715 1.00 0.00 C ATOM 367 CG GLN P 23 -18.860 12.406 -0.529 1.00 0.00 C ATOM 368 CD GLN P 23 -19.990 12.844 -1.511 1.00 0.00 C ATOM 369 OE1 GLN P 23 -20.031 14.043 -1.881 1.00 0.00 O ATOM 370 NE2 GLN P 23 -20.830 11.927 -1.911 1.00 0.00 N ATOM 0 H GLN P 23 -17.095 11.154 -2.232 1.00 0.00 H new ATOM 0 HA GLN P 23 -17.718 13.978 -2.694 1.00 0.00 H new ATOM 0 HB2 GLN P 23 -16.728 12.621 -0.161 1.00 0.00 H new ATOM 0 HB3 GLN P 23 -17.581 14.147 -0.279 1.00 0.00 H new ATOM 0 HG2 GLN P 23 -18.690 11.336 -0.648 1.00 0.00 H new ATOM 0 HG3 GLN P 23 -19.206 12.562 0.493 1.00 0.00 H new ATOM 0 HE21 GLN P 23 -20.740 10.970 -1.571 1.00 0.00 H new ATOM 0 HE22 GLN P 23 -21.576 12.168 -2.564 1.00 0.00 H new ATOM 379 N GLY P 24 -14.690 13.056 -2.697 1.00 0.00 N ATOM 380 CA GLY P 24 -13.300 13.467 -2.989 1.00 0.00 C ATOM 381 C GLY P 24 -12.388 12.427 -3.634 1.00 0.00 C ATOM 382 O GLY P 24 -12.276 11.364 -3.016 1.00 0.00 O ATOM 0 H GLY P 24 -14.837 12.057 -2.841 1.00 0.00 H new ATOM 0 HA2 GLY P 24 -13.335 14.338 -3.643 1.00 0.00 H new ATOM 0 HA3 GLY P 24 -12.839 13.788 -2.055 1.00 0.00 H new ATOM 386 N ARG P 25 -11.674 12.782 -4.722 1.00 0.00 N ATOM 387 CA ARG P 25 -10.873 11.874 -5.538 1.00 0.00 C ATOM 388 C ARG P 25 -9.540 11.511 -4.910 1.00 0.00 C ATOM 389 O ARG P 25 -9.009 10.454 -5.255 1.00 0.00 O ATOM 390 CB ARG P 25 -10.707 12.525 -6.907 1.00 0.00 C ATOM 391 CG ARG P 25 -11.869 12.503 -7.909 1.00 0.00 C ATOM 392 CD ARG P 25 -12.500 11.159 -7.989 1.00 0.00 C ATOM 393 NE ARG P 25 -13.452 11.009 -9.159 1.00 0.00 N ATOM 394 CZ ARG P 25 -14.787 10.974 -9.121 1.00 0.00 C ATOM 395 NH1 ARG P 25 -15.508 11.181 -8.073 1.00 0.00 N ATOM 396 NH2 ARG P 25 -15.421 10.773 -10.274 1.00 0.00 N ATOM 0 H ARG P 25 -11.645 13.744 -5.060 1.00 0.00 H new ATOM 0 HA ARG P 25 -11.391 10.919 -5.626 1.00 0.00 H new ATOM 0 HB2 ARG P 25 -10.441 13.569 -6.740 1.00 0.00 H new ATOM 0 HB3 ARG P 25 -9.852 12.052 -7.390 1.00 0.00 H new ATOM 0 HG2 ARG P 25 -12.617 13.239 -7.615 1.00 0.00 H new ATOM 0 HG3 ARG P 25 -11.505 12.794 -8.895 1.00 0.00 H new ATOM 0 HD2 ARG P 25 -11.719 10.403 -8.067 1.00 0.00 H new ATOM 0 HD3 ARG P 25 -13.041 10.964 -7.063 1.00 0.00 H new ATOM 0 HE ARG P 25 -13.024 10.925 -10.081 1.00 0.00 H new ATOM 0 HH11 ARG P 25 -15.062 11.392 -7.180 1.00 0.00 H new ATOM 0 HH12 ARG P 25 -16.525 11.134 -8.136 1.00 0.00 H new ATOM 0 HH21 ARG P 25 -14.888 10.654 -11.135 1.00 0.00 H new ATOM 0 HH22 ARG P 25 -16.440 10.738 -10.296 1.00 0.00 H new ATOM 410 N TYR P 26 -9.091 12.286 -3.893 1.00 0.00 N ATOM 411 CA TYR P 26 -7.880 11.964 -3.098 1.00 0.00 C ATOM 412 C TYR P 26 -8.128 11.980 -1.601 1.00 0.00 C ATOM 413 O TYR P 26 -9.300 12.163 -1.208 1.00 0.00 O ATOM 414 CB TYR P 26 -6.888 13.085 -3.414 1.00 0.00 C ATOM 415 CG TYR P 26 -6.696 13.491 -4.874 1.00 0.00 C ATOM 416 CD1 TYR P 26 -5.638 12.981 -5.600 1.00 0.00 C ATOM 417 CD2 TYR P 26 -7.474 14.464 -5.485 1.00 0.00 C ATOM 418 CE1 TYR P 26 -5.458 13.430 -6.927 1.00 0.00 C ATOM 419 CE2 TYR P 26 -7.394 14.804 -6.838 1.00 0.00 C ATOM 420 CZ TYR P 26 -6.310 14.342 -7.541 1.00 0.00 C ATOM 421 OH TYR P 26 -6.116 14.633 -8.813 1.00 0.00 O ATOM 0 H TYR P 26 -9.554 13.147 -3.602 1.00 0.00 H new ATOM 0 HA TYR P 26 -7.535 10.962 -3.353 1.00 0.00 H new ATOM 0 HB2 TYR P 26 -7.200 13.971 -2.861 1.00 0.00 H new ATOM 0 HB3 TYR P 26 -5.916 12.789 -3.020 1.00 0.00 H new ATOM 0 HD1 TYR P 26 -4.965 12.257 -5.164 1.00 0.00 H new ATOM 0 HD2 TYR P 26 -8.189 14.994 -4.874 1.00 0.00 H new ATOM 0 HE1 TYR P 26 -4.620 13.048 -7.491 1.00 0.00 H new ATOM 0 HE2 TYR P 26 -8.155 15.406 -7.312 1.00 0.00 H new ATOM 0 HH TYR P 26 -6.788 15.283 -9.106 1.00 0.00 H new ATOM 431 N LEU P 27 -7.088 11.873 -0.783 1.00 0.00 N ATOM 432 CA LEU P 27 -7.130 11.901 0.653 1.00 0.00 C ATOM 433 C LEU P 27 -6.611 13.135 1.396 1.00 0.00 C ATOM 434 O LEU P 27 -5.774 13.879 0.919 1.00 0.00 O ATOM 435 CB LEU P 27 -6.420 10.668 1.235 1.00 0.00 C ATOM 436 CG LEU P 27 -7.208 9.420 1.579 1.00 0.00 C ATOM 437 CD1 LEU P 27 -6.319 8.655 2.546 1.00 0.00 C ATOM 438 CD2 LEU P 27 -8.530 9.618 2.377 1.00 0.00 C ATOM 0 H LEU P 27 -6.139 11.758 -1.139 1.00 0.00 H new ATOM 0 HA LEU P 27 -8.206 11.921 0.829 1.00 0.00 H new ATOM 0 HB2 LEU P 27 -5.648 10.375 0.524 1.00 0.00 H new ATOM 0 HB3 LEU P 27 -5.911 10.988 2.144 1.00 0.00 H new ATOM 0 HG LEU P 27 -7.472 8.958 0.628 1.00 0.00 H new ATOM 0 HD11 LEU P 27 -6.817 7.733 2.846 1.00 0.00 H new ATOM 0 HD12 LEU P 27 -5.374 8.415 2.059 1.00 0.00 H new ATOM 0 HD13 LEU P 27 -6.128 9.268 3.427 1.00 0.00 H new ATOM 0 HD21 LEU P 27 -8.995 8.649 2.557 1.00 0.00 H new ATOM 0 HD22 LEU P 27 -8.311 10.098 3.331 1.00 0.00 H new ATOM 0 HD23 LEU P 27 -9.211 10.246 1.803 1.00 0.00 H new ATOM 450 N THR P 28 -7.135 13.249 2.654 1.00 0.00 N ATOM 451 CA THR P 28 -6.564 14.042 3.764 1.00 0.00 C ATOM 452 C THR P 28 -6.922 13.406 5.088 1.00 0.00 C ATOM 453 O THR P 28 -7.758 12.458 5.045 1.00 0.00 O ATOM 454 CB THR P 28 -7.064 15.462 3.742 1.00 0.00 C ATOM 455 OG1 THR P 28 -8.416 15.467 4.060 1.00 0.00 O ATOM 456 CG2 THR P 28 -6.885 16.299 2.422 1.00 0.00 C ATOM 0 H THR P 28 -7.996 12.771 2.922 1.00 0.00 H new ATOM 0 HA THR P 28 -5.481 14.058 3.639 1.00 0.00 H new ATOM 0 HB THR P 28 -6.421 15.959 4.468 1.00 0.00 H new ATOM 0 HG1 THR P 28 -8.751 16.388 4.050 1.00 0.00 H new ATOM 0 HG21 THR P 28 -7.295 17.299 2.567 1.00 0.00 H new ATOM 0 HG22 THR P 28 -5.825 16.373 2.179 1.00 0.00 H new ATOM 0 HG23 THR P 28 -7.411 15.806 1.604 1.00 0.00 H new ATOM 464 N ALA P 29 -6.337 13.835 6.197 1.00 0.00 N ATOM 465 CA ALA P 29 -6.659 13.166 7.444 1.00 0.00 C ATOM 466 C ALA P 29 -8.154 13.035 7.881 1.00 0.00 C ATOM 467 O ALA P 29 -8.465 11.929 8.330 1.00 0.00 O ATOM 468 CB ALA P 29 -5.903 13.811 8.594 1.00 0.00 C ATOM 0 H ALA P 29 -5.670 14.604 6.260 1.00 0.00 H new ATOM 0 HA ALA P 29 -6.356 12.143 7.218 1.00 0.00 H new ATOM 0 HB1 ALA P 29 -6.152 13.301 9.525 1.00 0.00 H new ATOM 0 HB2 ALA P 29 -4.831 13.733 8.414 1.00 0.00 H new ATOM 0 HB3 ALA P 29 -6.183 14.862 8.670 1.00 0.00 H new ATOM 474 N PRO P 30 -8.890 14.138 7.794 1.00 0.00 N ATOM 475 CA PRO P 30 -10.355 14.037 8.005 1.00 0.00 C ATOM 476 C PRO P 30 -10.979 13.025 7.057 1.00 0.00 C ATOM 477 O PRO P 30 -11.786 12.259 7.547 1.00 0.00 O ATOM 478 CB PRO P 30 -10.876 15.513 7.795 1.00 0.00 C ATOM 479 CG PRO P 30 -9.790 16.314 7.143 1.00 0.00 C ATOM 480 CD PRO P 30 -8.571 15.487 7.415 1.00 0.00 C ATOM 0 HA PRO P 30 -10.627 13.666 8.993 1.00 0.00 H new ATOM 0 HB2 PRO P 30 -11.772 15.513 7.174 1.00 0.00 H new ATOM 0 HB3 PRO P 30 -11.151 15.957 8.752 1.00 0.00 H new ATOM 0 HG2 PRO P 30 -9.965 16.441 6.075 1.00 0.00 H new ATOM 0 HG3 PRO P 30 -9.708 17.312 7.573 1.00 0.00 H new ATOM 0 HD2 PRO P 30 -7.942 15.471 6.525 1.00 0.00 H new ATOM 0 HD3 PRO P 30 -7.989 15.955 8.209 1.00 0.00 H new ATOM 488 N ARG P 31 -10.691 13.102 5.706 1.00 0.00 N ATOM 489 CA ARG P 31 -11.158 12.071 4.749 1.00 0.00 C ATOM 490 C ARG P 31 -10.879 10.623 5.127 1.00 0.00 C ATOM 491 O ARG P 31 -11.751 9.768 5.304 1.00 0.00 O ATOM 492 CB ARG P 31 -10.538 12.306 3.389 1.00 0.00 C ATOM 493 CG ARG P 31 -11.260 13.226 2.405 1.00 0.00 C ATOM 494 CD ARG P 31 -11.577 14.661 2.857 1.00 0.00 C ATOM 495 NE ARG P 31 -10.915 15.638 1.969 1.00 0.00 N ATOM 496 CZ ARG P 31 -11.007 16.925 2.180 1.00 0.00 C ATOM 497 NH1 ARG P 31 -11.631 17.509 3.154 1.00 0.00 N ATOM 498 NH2 ARG P 31 -10.408 17.747 1.369 1.00 0.00 N ATOM 0 H ARG P 31 -10.150 13.855 5.282 1.00 0.00 H new ATOM 0 HA ARG P 31 -12.241 12.191 4.755 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -9.538 12.710 3.546 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -10.418 11.335 2.908 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -10.655 13.287 1.500 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -12.200 12.748 2.129 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -12.655 14.823 2.847 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -11.242 14.808 3.884 1.00 0.00 H new ATOM 0 HE ARG P 31 -10.374 15.301 1.173 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -12.117 16.951 3.856 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -11.636 18.527 3.219 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -9.874 17.385 0.579 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -10.472 18.753 1.523 1.00 0.00 H new ATOM 512 N LEU P 32 -9.560 10.415 5.353 1.00 0.00 N ATOM 513 CA LEU P 32 -8.887 9.181 5.764 1.00 0.00 C ATOM 514 C LEU P 32 -9.634 8.588 6.977 1.00 0.00 C ATOM 515 O LEU P 32 -10.198 7.473 6.854 1.00 0.00 O ATOM 516 CB LEU P 32 -7.388 9.445 6.050 1.00 0.00 C ATOM 517 CG LEU P 32 -6.549 8.189 6.084 1.00 0.00 C ATOM 518 CD1 LEU P 32 -5.138 8.419 6.455 1.00 0.00 C ATOM 519 CD2 LEU P 32 -7.060 7.223 7.090 1.00 0.00 C ATOM 0 H LEU P 32 -8.892 11.177 5.240 1.00 0.00 H new ATOM 0 HA LEU P 32 -8.915 8.447 4.959 1.00 0.00 H new ATOM 0 HB2 LEU P 32 -6.993 10.115 5.286 1.00 0.00 H new ATOM 0 HB3 LEU P 32 -7.294 9.961 7.006 1.00 0.00 H new ATOM 0 HG LEU P 32 -6.612 7.810 5.064 1.00 0.00 H new ATOM 0 HD11 LEU P 32 -4.603 7.469 6.457 1.00 0.00 H new ATOM 0 HD12 LEU P 32 -4.677 9.094 5.733 1.00 0.00 H new ATOM 0 HD13 LEU P 32 -5.091 8.864 7.449 1.00 0.00 H new ATOM 0 HD21 LEU P 32 -6.434 6.331 7.089 1.00 0.00 H new ATOM 0 HD22 LEU P 32 -7.037 7.681 8.079 1.00 0.00 H new ATOM 0 HD23 LEU P 32 -8.085 6.947 6.842 1.00 0.00 H new ATOM 531 N ALA P 33 -9.722 9.368 8.083 1.00 0.00 N ATOM 532 CA ALA P 33 -10.236 8.934 9.354 1.00 0.00 C ATOM 533 C ALA P 33 -11.768 8.728 9.376 1.00 0.00 C ATOM 534 O ALA P 33 -12.181 7.674 9.948 1.00 0.00 O ATOM 535 CB ALA P 33 -9.806 9.939 10.445 1.00 0.00 C ATOM 0 H ALA P 33 -9.421 10.343 8.088 1.00 0.00 H new ATOM 0 HA ALA P 33 -9.810 7.950 9.550 1.00 0.00 H new ATOM 0 HB1 ALA P 33 -10.193 9.615 11.411 1.00 0.00 H new ATOM 0 HB2 ALA P 33 -8.718 9.987 10.487 1.00 0.00 H new ATOM 0 HB3 ALA P 33 -10.203 10.926 10.208 1.00 0.00 H new ATOM 541 N ASP P 34 -12.609 9.556 8.669 1.00 0.00 N ATOM 542 CA ASP P 34 -14.020 9.394 8.487 1.00 0.00 C ATOM 543 C ASP P 34 -14.430 8.134 7.827 1.00 0.00 C ATOM 544 O ASP P 34 -15.136 7.266 8.344 1.00 0.00 O ATOM 545 CB ASP P 34 -14.520 10.592 7.737 1.00 0.00 C ATOM 546 CG ASP P 34 -15.984 10.874 8.072 1.00 0.00 C ATOM 547 OD1 ASP P 34 -16.274 11.503 9.111 1.00 0.00 O ATOM 548 OD2 ASP P 34 -16.925 10.320 7.437 1.00 0.00 O ATOM 0 H ASP P 34 -12.258 10.391 8.200 1.00 0.00 H new ATOM 0 HA ASP P 34 -14.473 9.320 9.476 1.00 0.00 H new ATOM 0 HB2 ASP P 34 -13.912 11.462 7.986 1.00 0.00 H new ATOM 0 HB3 ASP P 34 -14.414 10.425 6.665 1.00 0.00 H new ATOM 553 N LEU P 35 -13.705 7.813 6.718 1.00 0.00 N ATOM 554 CA LEU P 35 -13.909 6.513 6.088 1.00 0.00 C ATOM 555 C LEU P 35 -13.286 5.433 6.894 1.00 0.00 C ATOM 556 O LEU P 35 -13.873 4.354 7.078 1.00 0.00 O ATOM 557 CB LEU P 35 -13.270 6.646 4.684 1.00 0.00 C ATOM 558 CG LEU P 35 -13.874 5.925 3.517 1.00 0.00 C ATOM 559 CD1 LEU P 35 -15.300 5.606 3.750 1.00 0.00 C ATOM 560 CD2 LEU P 35 -13.604 6.741 2.265 1.00 0.00 C ATOM 0 H LEU P 35 -13.012 8.415 6.273 1.00 0.00 H new ATOM 0 HA LEU P 35 -14.962 6.243 6.014 1.00 0.00 H new ATOM 0 HB2 LEU P 35 -13.251 7.707 4.435 1.00 0.00 H new ATOM 0 HB3 LEU P 35 -12.234 6.319 4.767 1.00 0.00 H new ATOM 0 HG LEU P 35 -13.408 4.949 3.381 1.00 0.00 H new ATOM 0 HD11 LEU P 35 -15.703 5.084 2.882 1.00 0.00 H new ATOM 0 HD12 LEU P 35 -15.391 4.970 4.631 1.00 0.00 H new ATOM 0 HD13 LEU P 35 -15.858 6.529 3.909 1.00 0.00 H new ATOM 0 HD21 LEU P 35 -14.035 6.235 1.401 1.00 0.00 H new ATOM 0 HD22 LEU P 35 -14.055 7.728 2.370 1.00 0.00 H new ATOM 0 HD23 LEU P 35 -12.528 6.846 2.124 1.00 0.00 H new ATOM 572 N SER P 36 -12.098 5.562 7.480 1.00 0.00 N ATOM 573 CA SER P 36 -11.400 4.552 8.317 1.00 0.00 C ATOM 574 C SER P 36 -12.214 4.075 9.473 1.00 0.00 C ATOM 575 O SER P 36 -12.261 2.872 9.656 1.00 0.00 O ATOM 576 CB SER P 36 -9.972 5.051 8.660 1.00 0.00 C ATOM 577 OG SER P 36 -9.373 4.438 9.800 1.00 0.00 O ATOM 0 H SER P 36 -11.553 6.419 7.386 1.00 0.00 H new ATOM 0 HA SER P 36 -11.273 3.638 7.737 1.00 0.00 H new ATOM 0 HB2 SER P 36 -9.328 4.883 7.797 1.00 0.00 H new ATOM 0 HB3 SER P 36 -10.010 6.128 8.824 1.00 0.00 H new ATOM 0 HG SER P 36 -9.116 3.518 9.580 1.00 0.00 H new ATOM 583 N ALA P 37 -12.914 4.974 10.225 1.00 0.00 N ATOM 584 CA ALA P 37 -13.857 4.557 11.269 1.00 0.00 C ATOM 585 C ALA P 37 -14.991 3.711 10.672 1.00 0.00 C ATOM 586 O ALA P 37 -15.285 2.666 11.248 1.00 0.00 O ATOM 587 CB ALA P 37 -14.544 5.790 11.841 1.00 0.00 C ATOM 0 H ALA P 37 -12.833 5.985 10.117 1.00 0.00 H new ATOM 0 HA ALA P 37 -13.293 3.998 12.016 1.00 0.00 H new ATOM 0 HB1 ALA P 37 -15.246 5.488 12.618 1.00 0.00 H new ATOM 0 HB2 ALA P 37 -13.796 6.458 12.268 1.00 0.00 H new ATOM 0 HB3 ALA P 37 -15.082 6.308 11.047 1.00 0.00 H new ATOM 593 N LYS P 38 -15.656 4.117 9.557 1.00 0.00 N ATOM 594 CA LYS P 38 -16.755 3.550 8.774 1.00 0.00 C ATOM 595 C LYS P 38 -16.450 2.179 8.153 1.00 0.00 C ATOM 596 O LYS P 38 -17.135 1.186 8.447 1.00 0.00 O ATOM 597 CB LYS P 38 -17.284 4.508 7.745 1.00 0.00 C ATOM 598 CG LYS P 38 -18.394 5.554 8.234 1.00 0.00 C ATOM 599 CD LYS P 38 -19.092 6.449 7.197 1.00 0.00 C ATOM 600 CE LYS P 38 -18.460 7.825 7.222 1.00 0.00 C ATOM 601 NZ LYS P 38 -18.919 8.638 6.155 1.00 0.00 N ATOM 0 H LYS P 38 -15.372 4.999 9.130 1.00 0.00 H new ATOM 0 HA LYS P 38 -17.544 3.375 9.506 1.00 0.00 H new ATOM 0 HB2 LYS P 38 -16.443 5.070 7.340 1.00 0.00 H new ATOM 0 HB3 LYS P 38 -17.704 3.927 6.924 1.00 0.00 H new ATOM 0 HG2 LYS P 38 -19.168 4.991 8.755 1.00 0.00 H new ATOM 0 HG3 LYS P 38 -17.926 6.208 8.970 1.00 0.00 H new ATOM 0 HD2 LYS P 38 -19.002 6.012 6.202 1.00 0.00 H new ATOM 0 HD3 LYS P 38 -20.157 6.521 7.418 1.00 0.00 H new ATOM 0 HE2 LYS P 38 -18.686 8.311 8.171 1.00 0.00 H new ATOM 0 HE3 LYS P 38 -17.376 7.728 7.164 1.00 0.00 H new ATOM 0 HZ1 LYS P 38 -19.211 9.565 6.526 1.00 0.00 H new ATOM 0 HZ2 LYS P 38 -18.153 8.767 5.463 1.00 0.00 H new ATOM 0 HZ3 LYS P 38 -19.730 8.179 5.693 1.00 0.00 H new ATOM 615 N LEU P 39 -15.405 2.145 7.335 1.00 0.00 N ATOM 616 CA LEU P 39 -14.729 0.913 6.864 1.00 0.00 C ATOM 617 C LEU P 39 -14.157 0.020 7.937 1.00 0.00 C ATOM 618 O LEU P 39 -13.998 -1.155 7.653 1.00 0.00 O ATOM 619 CB LEU P 39 -13.511 1.294 6.037 1.00 0.00 C ATOM 620 CG LEU P 39 -13.760 1.977 4.698 1.00 0.00 C ATOM 621 CD1 LEU P 39 -12.416 2.628 4.501 1.00 0.00 C ATOM 622 CD2 LEU P 39 -13.974 0.975 3.683 1.00 0.00 C ATOM 0 H LEU P 39 -14.981 2.994 6.962 1.00 0.00 H new ATOM 0 HA LEU P 39 -15.518 0.379 6.335 1.00 0.00 H new ATOM 0 HB2 LEU P 39 -12.886 1.953 6.640 1.00 0.00 H new ATOM 0 HB3 LEU P 39 -12.933 0.389 5.851 1.00 0.00 H new ATOM 0 HG LEU P 39 -14.617 2.649 4.656 1.00 0.00 H new ATOM 0 HD11 LEU P 39 -12.413 3.179 3.560 1.00 0.00 H new ATOM 0 HD12 LEU P 39 -12.220 3.315 5.324 1.00 0.00 H new ATOM 0 HD13 LEU P 39 -11.641 1.862 4.475 1.00 0.00 H new ATOM 0 HD21 LEU P 39 -14.152 1.461 2.724 1.00 0.00 H new ATOM 0 HD22 LEU P 39 -13.092 0.338 3.609 1.00 0.00 H new ATOM 0 HD23 LEU P 39 -14.839 0.367 3.948 1.00 0.00 H new ATOM 634 N ALA P 40 -13.960 0.509 9.141 1.00 0.00 N ATOM 635 CA ALA P 40 -13.146 -0.199 10.167 1.00 0.00 C ATOM 636 C ALA P 40 -11.776 -0.729 9.650 1.00 0.00 C ATOM 637 O ALA P 40 -11.440 -1.885 9.938 1.00 0.00 O ATOM 638 CB ALA P 40 -13.993 -1.188 10.935 1.00 0.00 C ATOM 0 H ALA P 40 -14.345 1.399 9.458 1.00 0.00 H new ATOM 0 HA ALA P 40 -12.822 0.541 10.899 1.00 0.00 H new ATOM 0 HB1 ALA P 40 -13.377 -1.694 11.679 1.00 0.00 H new ATOM 0 HB2 ALA P 40 -14.806 -0.660 11.434 1.00 0.00 H new ATOM 0 HB3 ALA P 40 -14.407 -1.924 10.246 1.00 0.00 H new ATOM 644 N LEU P 41 -10.995 0.180 9.081 1.00 0.00 N ATOM 645 CA LEU P 41 -9.703 -0.120 8.537 1.00 0.00 C ATOM 646 C LEU P 41 -8.602 0.760 9.111 1.00 0.00 C ATOM 647 O LEU P 41 -8.829 1.773 9.775 1.00 0.00 O ATOM 648 CB LEU P 41 -9.703 -0.163 6.956 1.00 0.00 C ATOM 649 CG LEU P 41 -10.437 -1.297 6.276 1.00 0.00 C ATOM 650 CD1 LEU P 41 -10.505 -1.073 4.697 1.00 0.00 C ATOM 651 CD2 LEU P 41 -9.774 -2.623 6.448 1.00 0.00 C ATOM 0 H LEU P 41 -11.259 1.161 8.989 1.00 0.00 H new ATOM 0 HA LEU P 41 -9.466 -1.133 8.861 1.00 0.00 H new ATOM 0 HB2 LEU P 41 -10.129 0.774 6.597 1.00 0.00 H new ATOM 0 HB3 LEU P 41 -8.666 -0.190 6.623 1.00 0.00 H new ATOM 0 HG LEU P 41 -11.420 -1.299 6.746 1.00 0.00 H new ATOM 0 HD11 LEU P 41 -11.038 -1.904 4.234 1.00 0.00 H new ATOM 0 HD12 LEU P 41 -11.029 -0.141 4.484 1.00 0.00 H new ATOM 0 HD13 LEU P 41 -9.494 -1.021 4.293 1.00 0.00 H new ATOM 0 HD21 LEU P 41 -10.355 -3.389 5.935 1.00 0.00 H new ATOM 0 HD22 LEU P 41 -8.770 -2.585 6.026 1.00 0.00 H new ATOM 0 HD23 LEU P 41 -9.713 -2.864 7.509 1.00 0.00 H new ATOM 663 N GLY P 42 -7.366 0.245 8.955 1.00 0.00 N ATOM 664 CA GLY P 42 -6.128 0.950 9.274 1.00 0.00 C ATOM 665 C GLY P 42 -5.926 2.088 8.325 1.00 0.00 C ATOM 666 O GLY P 42 -6.381 2.004 7.187 1.00 0.00 O ATOM 0 H GLY P 42 -7.207 -0.696 8.594 1.00 0.00 H new ATOM 0 HA2 GLY P 42 -6.166 1.322 10.298 1.00 0.00 H new ATOM 0 HA3 GLY P 42 -5.284 0.263 9.215 1.00 0.00 H new ATOM 670 N THR P 43 -5.184 3.106 8.736 1.00 0.00 N ATOM 671 CA THR P 43 -5.208 4.358 8.011 1.00 0.00 C ATOM 672 C THR P 43 -4.505 4.240 6.697 1.00 0.00 C ATOM 673 O THR P 43 -4.936 4.768 5.599 1.00 0.00 O ATOM 674 CB THR P 43 -4.806 5.548 8.887 1.00 0.00 C ATOM 675 OG1 THR P 43 -3.551 5.222 9.442 1.00 0.00 O ATOM 676 CG2 THR P 43 -5.831 5.692 10.016 1.00 0.00 C ATOM 0 H THR P 43 -4.571 3.088 9.551 1.00 0.00 H new ATOM 0 HA THR P 43 -6.239 4.588 7.744 1.00 0.00 H new ATOM 0 HB THR P 43 -4.763 6.477 8.319 1.00 0.00 H new ATOM 0 HG1 THR P 43 -3.245 5.957 10.014 1.00 0.00 H new ATOM 0 HG21 THR P 43 -5.558 6.536 10.649 1.00 0.00 H new ATOM 0 HG22 THR P 43 -6.820 5.862 9.590 1.00 0.00 H new ATOM 0 HG23 THR P 43 -5.845 4.780 10.613 1.00 0.00 H new ATOM 684 N ALA P 44 -3.397 3.534 6.736 1.00 0.00 N ATOM 685 CA ALA P 44 -2.714 3.166 5.472 1.00 0.00 C ATOM 686 C ALA P 44 -3.687 2.638 4.391 1.00 0.00 C ATOM 687 O ALA P 44 -3.604 3.071 3.266 1.00 0.00 O ATOM 688 CB ALA P 44 -1.690 2.087 5.829 1.00 0.00 C ATOM 0 H ALA P 44 -2.945 3.203 7.588 1.00 0.00 H new ATOM 0 HA ALA P 44 -2.248 4.053 5.042 1.00 0.00 H new ATOM 0 HB1 ALA P 44 -1.157 1.779 4.929 1.00 0.00 H new ATOM 0 HB2 ALA P 44 -0.980 2.485 6.554 1.00 0.00 H new ATOM 0 HB3 ALA P 44 -2.203 1.227 6.259 1.00 0.00 H new ATOM 694 N GLN P 45 -4.614 1.766 4.732 1.00 0.00 N ATOM 695 CA GLN P 45 -5.491 1.093 3.761 1.00 0.00 C ATOM 696 C GLN P 45 -6.255 2.179 2.955 1.00 0.00 C ATOM 697 O GLN P 45 -6.575 1.993 1.791 1.00 0.00 O ATOM 698 CB GLN P 45 -6.429 0.094 4.543 1.00 0.00 C ATOM 699 CG GLN P 45 -5.713 -1.252 4.894 1.00 0.00 C ATOM 700 CD GLN P 45 -4.605 -1.168 5.881 1.00 0.00 C ATOM 701 OE1 GLN P 45 -3.484 -1.079 5.515 1.00 0.00 O ATOM 702 NE2 GLN P 45 -4.877 -1.299 7.096 1.00 0.00 N ATOM 0 H GLN P 45 -4.791 1.493 5.699 1.00 0.00 H new ATOM 0 HA GLN P 45 -4.934 0.498 3.037 1.00 0.00 H new ATOM 0 HB2 GLN P 45 -6.774 0.569 5.462 1.00 0.00 H new ATOM 0 HB3 GLN P 45 -7.313 -0.115 3.941 1.00 0.00 H new ATOM 0 HG2 GLN P 45 -6.460 -1.948 5.276 1.00 0.00 H new ATOM 0 HG3 GLN P 45 -5.319 -1.681 3.973 1.00 0.00 H new ATOM 0 HE21 GLN P 45 -5.849 -1.374 7.396 1.00 0.00 H new ATOM 0 HE22 GLN P 45 -4.127 -1.330 7.786 1.00 0.00 H new ATOM 711 N VAL P 46 -6.598 3.316 3.586 1.00 0.00 N ATOM 712 CA VAL P 46 -7.366 4.338 2.901 1.00 0.00 C ATOM 713 C VAL P 46 -6.411 5.076 1.893 1.00 0.00 C ATOM 714 O VAL P 46 -6.759 5.176 0.738 1.00 0.00 O ATOM 715 CB VAL P 46 -8.206 5.240 3.790 1.00 0.00 C ATOM 716 CG1 VAL P 46 -9.374 5.934 3.021 1.00 0.00 C ATOM 717 CG2 VAL P 46 -8.863 4.514 4.957 1.00 0.00 C ATOM 0 H VAL P 46 -6.355 3.536 4.552 1.00 0.00 H new ATOM 0 HA VAL P 46 -8.160 3.851 2.335 1.00 0.00 H new ATOM 0 HB VAL P 46 -7.478 5.966 4.152 1.00 0.00 H new ATOM 0 HG11 VAL P 46 -9.938 6.565 3.708 1.00 0.00 H new ATOM 0 HG12 VAL P 46 -8.967 6.547 2.217 1.00 0.00 H new ATOM 0 HG13 VAL P 46 -10.034 5.175 2.600 1.00 0.00 H new ATOM 0 HG21 VAL P 46 -9.445 5.223 5.545 1.00 0.00 H new ATOM 0 HG22 VAL P 46 -9.521 3.733 4.576 1.00 0.00 H new ATOM 0 HG23 VAL P 46 -8.094 4.066 5.586 1.00 0.00 H new ATOM 727 N LYS P 47 -5.214 5.560 2.265 1.00 0.00 N ATOM 728 CA LYS P 47 -4.196 5.978 1.264 1.00 0.00 C ATOM 729 C LYS P 47 -3.847 4.912 0.179 1.00 0.00 C ATOM 730 O LYS P 47 -4.009 5.239 -0.991 1.00 0.00 O ATOM 731 CB LYS P 47 -2.863 6.292 1.958 1.00 0.00 C ATOM 732 CG LYS P 47 -2.665 7.709 2.401 1.00 0.00 C ATOM 733 CD LYS P 47 -3.019 8.072 3.850 1.00 0.00 C ATOM 734 CE LYS P 47 -2.202 7.380 5.011 1.00 0.00 C ATOM 735 NZ LYS P 47 -0.815 7.837 4.968 1.00 0.00 N ATOM 0 H LYS P 47 -4.922 5.674 3.236 1.00 0.00 H new ATOM 0 HA LYS P 47 -4.657 6.838 0.778 1.00 0.00 H new ATOM 0 HB2 LYS P 47 -2.770 5.644 2.830 1.00 0.00 H new ATOM 0 HB3 LYS P 47 -2.053 6.029 1.278 1.00 0.00 H new ATOM 0 HG2 LYS P 47 -1.618 7.965 2.240 1.00 0.00 H new ATOM 0 HG3 LYS P 47 -3.254 8.349 1.744 1.00 0.00 H new ATOM 0 HD2 LYS P 47 -2.907 9.151 3.960 1.00 0.00 H new ATOM 0 HD3 LYS P 47 -4.074 7.844 4.003 1.00 0.00 H new ATOM 0 HE2 LYS P 47 -2.646 7.621 5.977 1.00 0.00 H new ATOM 0 HE3 LYS P 47 -2.243 6.296 4.903 1.00 0.00 H new ATOM 0 HZ1 LYS P 47 -0.276 7.382 5.732 1.00 0.00 H new ATOM 0 HZ2 LYS P 47 -0.395 7.585 4.050 1.00 0.00 H new ATOM 0 HZ3 LYS P 47 -0.786 8.869 5.091 1.00 0.00 H new ATOM 749 N ILE P 48 -3.540 3.652 0.510 1.00 0.00 N ATOM 750 CA ILE P 48 -3.280 2.655 -0.549 1.00 0.00 C ATOM 751 C ILE P 48 -4.548 2.585 -1.397 1.00 0.00 C ATOM 752 O ILE P 48 -4.355 2.567 -2.594 1.00 0.00 O ATOM 753 CB ILE P 48 -2.938 1.326 0.130 1.00 0.00 C ATOM 754 CG1 ILE P 48 -1.655 1.460 0.955 1.00 0.00 C ATOM 755 CG2 ILE P 48 -2.709 0.301 -1.049 1.00 0.00 C ATOM 756 CD1 ILE P 48 -1.328 0.198 1.785 1.00 0.00 C ATOM 0 H ILE P 48 -3.466 3.302 1.465 1.00 0.00 H new ATOM 0 HA ILE P 48 -2.442 2.911 -1.197 1.00 0.00 H new ATOM 0 HB ILE P 48 -3.729 1.007 0.808 1.00 0.00 H new ATOM 0 HG12 ILE P 48 -0.821 1.672 0.286 1.00 0.00 H new ATOM 0 HG13 ILE P 48 -1.750 2.313 1.626 1.00 0.00 H new ATOM 0 HG21 ILE P 48 -2.459 -0.677 -0.638 1.00 0.00 H new ATOM 0 HG22 ILE P 48 -3.618 0.222 -1.645 1.00 0.00 H new ATOM 0 HG23 ILE P 48 -1.891 0.649 -1.680 1.00 0.00 H new ATOM 0 HD11 ILE P 48 -0.407 0.360 2.346 1.00 0.00 H new ATOM 0 HD12 ILE P 48 -2.145 -0.003 2.478 1.00 0.00 H new ATOM 0 HD13 ILE P 48 -1.201 -0.654 1.117 1.00 0.00 H new ATOM 768 N TRP P 49 -5.796 2.399 -0.845 1.00 0.00 N ATOM 769 CA TRP P 49 -6.917 2.334 -1.771 1.00 0.00 C ATOM 770 C TRP P 49 -7.066 3.580 -2.696 1.00 0.00 C ATOM 771 O TRP P 49 -7.171 3.432 -3.914 1.00 0.00 O ATOM 772 CB TRP P 49 -8.160 2.252 -0.975 1.00 0.00 C ATOM 773 CG TRP P 49 -9.298 2.022 -1.917 1.00 0.00 C ATOM 774 CD1 TRP P 49 -9.478 0.951 -2.652 1.00 0.00 C ATOM 775 CD2 TRP P 49 -10.346 2.921 -2.277 1.00 0.00 C ATOM 776 NE1 TRP P 49 -10.693 1.083 -3.336 1.00 0.00 N ATOM 777 CE2 TRP P 49 -11.214 2.296 -3.205 1.00 0.00 C ATOM 778 CE3 TRP P 49 -10.566 4.271 -2.109 1.00 0.00 C ATOM 779 CZ2 TRP P 49 -12.323 2.921 -3.874 1.00 0.00 C ATOM 780 CZ3 TRP P 49 -11.601 4.963 -2.820 1.00 0.00 C ATOM 781 CH2 TRP P 49 -12.440 4.311 -3.713 1.00 0.00 C ATOM 0 H TRP P 49 -6.013 2.302 0.147 1.00 0.00 H new ATOM 0 HA TRP P 49 -6.735 1.469 -2.409 1.00 0.00 H new ATOM 0 HB2 TRP P 49 -8.095 1.440 -0.250 1.00 0.00 H new ATOM 0 HB3 TRP P 49 -8.312 3.172 -0.411 1.00 0.00 H new ATOM 0 HD1 TRP P 49 -8.804 0.110 -2.719 1.00 0.00 H new ATOM 0 HE1 TRP P 49 -11.127 0.333 -3.873 1.00 0.00 H new ATOM 0 HE3 TRP P 49 -9.941 4.823 -1.423 1.00 0.00 H new ATOM 0 HZ2 TRP P 49 -13.026 2.354 -4.466 1.00 0.00 H new ATOM 0 HZ3 TRP P 49 -11.732 6.022 -2.656 1.00 0.00 H new ATOM 0 HH2 TRP P 49 -13.174 4.866 -4.278 1.00 0.00 H new ATOM 792 N PHE P 50 -7.055 4.795 -2.194 1.00 0.00 N ATOM 793 CA PHE P 50 -7.199 5.962 -2.977 1.00 0.00 C ATOM 794 C PHE P 50 -6.063 5.980 -4.037 1.00 0.00 C ATOM 795 O PHE P 50 -6.233 6.217 -5.255 1.00 0.00 O ATOM 796 CB PHE P 50 -7.331 7.336 -2.220 1.00 0.00 C ATOM 797 CG PHE P 50 -8.683 7.688 -1.717 1.00 0.00 C ATOM 798 CD1 PHE P 50 -9.573 8.342 -2.688 1.00 0.00 C ATOM 799 CD2 PHE P 50 -9.164 7.409 -0.434 1.00 0.00 C ATOM 800 CE1 PHE P 50 -10.786 8.812 -2.159 1.00 0.00 C ATOM 801 CE2 PHE P 50 -10.489 7.687 0.003 1.00 0.00 C ATOM 802 CZ PHE P 50 -11.267 8.370 -0.930 1.00 0.00 C ATOM 0 H PHE P 50 -6.941 4.984 -1.198 1.00 0.00 H new ATOM 0 HA PHE P 50 -8.183 5.885 -3.440 1.00 0.00 H new ATOM 0 HB2 PHE P 50 -6.644 7.327 -1.374 1.00 0.00 H new ATOM 0 HB3 PHE P 50 -7.000 8.128 -2.891 1.00 0.00 H new ATOM 0 HD1 PHE P 50 -9.313 8.453 -3.730 1.00 0.00 H new ATOM 0 HD2 PHE P 50 -8.485 6.953 0.271 1.00 0.00 H new ATOM 0 HE1 PHE P 50 -11.360 9.535 -2.720 1.00 0.00 H new ATOM 0 HE2 PHE P 50 -10.860 7.394 0.974 1.00 0.00 H new ATOM 0 HZ PHE P 50 -12.300 8.567 -0.686 1.00 0.00 H new ATOM 812 N LYS P 51 -4.791 5.951 -3.615 1.00 0.00 N ATOM 813 CA LYS P 51 -3.552 6.031 -4.367 1.00 0.00 C ATOM 814 C LYS P 51 -3.593 4.987 -5.501 1.00 0.00 C ATOM 815 O LYS P 51 -3.311 5.270 -6.651 1.00 0.00 O ATOM 816 CB LYS P 51 -2.352 5.947 -3.336 1.00 0.00 C ATOM 817 CG LYS P 51 -0.962 6.201 -3.970 1.00 0.00 C ATOM 818 CD LYS P 51 -0.032 4.966 -4.074 1.00 0.00 C ATOM 819 CE LYS P 51 0.371 4.426 -2.664 1.00 0.00 C ATOM 820 NZ LYS P 51 0.835 5.482 -1.764 1.00 0.00 N ATOM 0 H LYS P 51 -4.595 5.860 -2.618 1.00 0.00 H new ATOM 0 HA LYS P 51 -3.404 6.976 -4.889 1.00 0.00 H new ATOM 0 HB2 LYS P 51 -2.517 6.675 -2.541 1.00 0.00 H new ATOM 0 HB3 LYS P 51 -2.354 4.961 -2.871 1.00 0.00 H new ATOM 0 HG2 LYS P 51 -1.109 6.607 -4.971 1.00 0.00 H new ATOM 0 HG3 LYS P 51 -0.452 6.968 -3.387 1.00 0.00 H new ATOM 0 HD2 LYS P 51 -0.534 4.178 -4.635 1.00 0.00 H new ATOM 0 HD3 LYS P 51 0.866 5.232 -4.632 1.00 0.00 H new ATOM 0 HE2 LYS P 51 -0.485 3.922 -2.215 1.00 0.00 H new ATOM 0 HE3 LYS P 51 1.157 3.680 -2.777 1.00 0.00 H new ATOM 0 HZ1 LYS P 51 1.277 5.054 -0.925 1.00 0.00 H new ATOM 0 HZ2 LYS P 51 1.532 6.077 -2.257 1.00 0.00 H new ATOM 0 HZ3 LYS P 51 0.027 6.067 -1.469 1.00 0.00 H new