USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 258 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 699 SER OG : rot -13:sc= -0.209 USER MOD Single : A 701 MET CE :methyl -157:sc= -0.0665 (180deg=-0.663) USER MOD Single : A 720 THR OG1 : rot 86:sc= 1.27 USER MOD Single : A 722 HIS : no HE2:sc= -2.01! C(o=-2!,f=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 41.593 -15.418 -2.610 1.00 1.00 N ATOM 132 CA LEU A 694 41.947 -14.471 -1.574 1.00 1.00 C ATOM 133 C LEU A 694 42.308 -13.143 -2.210 1.00 1.00 C ATOM 134 O LEU A 694 41.947 -12.083 -1.703 1.00 1.00 O ATOM 135 CB LEU A 694 43.133 -14.993 -0.759 1.00 1.00 C ATOM 136 CG LEU A 694 42.696 -16.205 0.073 1.00 1.00 C ATOM 137 CD1 LEU A 694 43.924 -16.850 0.719 1.00 1.00 C ATOM 138 CD2 LEU A 694 41.712 -15.770 1.169 1.00 1.00 C ATOM 0 HA LEU A 694 41.096 -14.339 -0.906 1.00 1.00 H new ATOM 0 HB2 LEU A 694 43.949 -15.272 -1.425 1.00 1.00 H new ATOM 0 HB3 LEU A 694 43.510 -14.207 -0.104 1.00 1.00 H new ATOM 0 HG LEU A 694 42.203 -16.924 -0.581 1.00 1.00 H new ATOM 0 HD11 LEU A 694 43.614 -17.711 1.310 1.00 1.00 H new ATOM 0 HD12 LEU A 694 44.616 -17.174 -0.058 1.00 1.00 H new ATOM 0 HD13 LEU A 694 44.418 -16.125 1.366 1.00 1.00 H new ATOM 0 HD21 LEU A 694 41.410 -16.640 1.752 1.00 1.00 H new ATOM 0 HD22 LEU A 694 42.194 -15.044 1.823 1.00 1.00 H new ATOM 0 HD23 LEU A 694 40.833 -15.317 0.710 1.00 1.00 H new ATOM 150 N VAL A 695 43.019 -13.207 -3.330 1.00 1.00 N ATOM 151 CA VAL A 695 43.427 -11.997 -4.035 1.00 1.00 C ATOM 152 C VAL A 695 42.196 -11.265 -4.532 1.00 1.00 C ATOM 153 O VAL A 695 42.066 -10.050 -4.377 1.00 1.00 O ATOM 154 CB VAL A 695 44.326 -12.355 -5.220 1.00 1.00 C ATOM 155 CG1 VAL A 695 44.572 -11.107 -6.067 1.00 1.00 C ATOM 156 CG2 VAL A 695 45.664 -12.888 -4.702 1.00 1.00 C ATOM 0 H VAL A 695 43.323 -14.077 -3.767 1.00 1.00 H new ATOM 0 HA VAL A 695 43.984 -11.356 -3.351 1.00 1.00 H new ATOM 0 HB VAL A 695 43.840 -13.118 -5.827 1.00 1.00 H new ATOM 0 HG11 VAL A 695 45.212 -11.361 -6.912 1.00 1.00 H new ATOM 0 HG12 VAL A 695 43.620 -10.724 -6.435 1.00 1.00 H new ATOM 0 HG13 VAL A 695 45.059 -10.345 -5.459 1.00 1.00 H new ATOM 0 HG21 VAL A 695 46.305 -13.143 -5.546 1.00 1.00 H new ATOM 0 HG22 VAL A 695 46.150 -12.124 -4.095 1.00 1.00 H new ATOM 0 HG23 VAL A 695 45.491 -13.777 -4.096 1.00 1.00 H new ATOM 166 N VAL A 696 41.285 -12.031 -5.108 1.00 1.00 N ATOM 167 CA VAL A 696 40.044 -11.481 -5.611 1.00 1.00 C ATOM 168 C VAL A 696 39.236 -10.922 -4.452 1.00 1.00 C ATOM 169 O VAL A 696 38.641 -9.849 -4.550 1.00 1.00 O ATOM 170 CB VAL A 696 39.238 -12.565 -6.329 1.00 1.00 C ATOM 171 CG1 VAL A 696 37.852 -12.022 -6.684 1.00 1.00 C ATOM 172 CG2 VAL A 696 39.966 -12.974 -7.610 1.00 1.00 C ATOM 0 H VAL A 696 41.385 -13.038 -5.238 1.00 1.00 H new ATOM 0 HA VAL A 696 40.267 -10.684 -6.320 1.00 1.00 H new ATOM 0 HB VAL A 696 39.132 -13.431 -5.676 1.00 1.00 H new ATOM 0 HG11 VAL A 696 37.278 -12.795 -7.196 1.00 1.00 H new ATOM 0 HG12 VAL A 696 37.332 -11.728 -5.772 1.00 1.00 H new ATOM 0 HG13 VAL A 696 37.957 -11.156 -7.337 1.00 1.00 H new ATOM 0 HG21 VAL A 696 39.393 -13.746 -8.123 1.00 1.00 H new ATOM 0 HG22 VAL A 696 40.071 -12.107 -8.262 1.00 1.00 H new ATOM 0 HG23 VAL A 696 40.954 -13.361 -7.359 1.00 1.00 H new ATOM 182 N LEU A 697 39.197 -11.671 -3.355 1.00 1.00 N ATOM 183 CA LEU A 697 38.432 -11.246 -2.189 1.00 1.00 C ATOM 184 C LEU A 697 38.969 -9.936 -1.606 1.00 1.00 C ATOM 185 O LEU A 697 38.196 -9.051 -1.250 1.00 1.00 O ATOM 186 CB LEU A 697 38.479 -12.347 -1.118 1.00 1.00 C ATOM 187 CG LEU A 697 37.696 -11.921 0.133 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.251 -11.586 -0.239 1.00 1.00 C ATOM 189 CD2 LEU A 697 37.701 -13.072 1.141 1.00 1.00 C ATOM 0 H LEU A 697 39.679 -12.564 -3.249 1.00 1.00 H new ATOM 0 HA LEU A 697 37.403 -11.073 -2.505 1.00 1.00 H new ATOM 0 HB2 LEU A 697 38.059 -13.270 -1.519 1.00 1.00 H new ATOM 0 HB3 LEU A 697 39.515 -12.557 -0.851 1.00 1.00 H new ATOM 0 HG LEU A 697 38.166 -11.039 0.567 1.00 1.00 H new ATOM 0 HD11 LEU A 697 35.705 -11.285 0.655 1.00 1.00 H new ATOM 0 HD12 LEU A 697 36.241 -10.770 -0.962 1.00 1.00 H new ATOM 0 HD13 LEU A 697 35.775 -12.464 -0.676 1.00 1.00 H new ATOM 0 HD21 LEU A 697 37.147 -12.777 2.032 1.00 1.00 H new ATOM 0 HD22 LEU A 697 37.231 -13.948 0.695 1.00 1.00 H new ATOM 0 HD23 LEU A 697 38.729 -13.311 1.415 1.00 1.00 H new ATOM 201 N LEU A 698 40.288 -9.810 -1.509 1.00 1.00 N ATOM 202 CA LEU A 698 40.891 -8.594 -0.966 1.00 1.00 C ATOM 203 C LEU A 698 40.571 -7.418 -1.866 1.00 1.00 C ATOM 204 O LEU A 698 40.219 -6.334 -1.400 1.00 1.00 O ATOM 205 CB LEU A 698 42.408 -8.757 -0.841 1.00 1.00 C ATOM 206 CG LEU A 698 42.731 -9.755 0.277 1.00 1.00 C ATOM 207 CD1 LEU A 698 44.219 -10.103 0.237 1.00 1.00 C ATOM 208 CD2 LEU A 698 42.390 -9.148 1.645 1.00 1.00 C ATOM 0 H LEU A 698 40.956 -10.526 -1.795 1.00 1.00 H new ATOM 0 HA LEU A 698 40.479 -8.412 0.026 1.00 1.00 H new ATOM 0 HB2 LEU A 698 42.825 -9.107 -1.785 1.00 1.00 H new ATOM 0 HB3 LEU A 698 42.870 -7.794 -0.626 1.00 1.00 H new ATOM 0 HG LEU A 698 42.136 -10.656 0.128 1.00 1.00 H new ATOM 0 HD11 LEU A 698 44.448 -10.813 1.032 1.00 1.00 H new ATOM 0 HD12 LEU A 698 44.463 -10.548 -0.728 1.00 1.00 H new ATOM 0 HD13 LEU A 698 44.808 -9.197 0.378 1.00 1.00 H new ATOM 0 HD21 LEU A 698 42.624 -9.867 2.430 1.00 1.00 H new ATOM 0 HD22 LEU A 698 42.975 -8.241 1.797 1.00 1.00 H new ATOM 0 HD23 LEU A 698 41.328 -8.905 1.681 1.00 1.00 H new ATOM 220 N SER A 699 40.680 -7.651 -3.163 1.00 1.00 N ATOM 221 CA SER A 699 40.386 -6.625 -4.141 1.00 1.00 C ATOM 222 C SER A 699 38.919 -6.228 -4.049 1.00 1.00 C ATOM 223 O SER A 699 38.565 -5.067 -4.248 1.00 1.00 O ATOM 224 CB SER A 699 40.705 -7.152 -5.537 1.00 1.00 C ATOM 225 OG SER A 699 39.929 -8.316 -5.774 1.00 1.00 O ATOM 0 H SER A 699 40.971 -8.544 -3.561 1.00 1.00 H new ATOM 0 HA SER A 699 40.998 -5.745 -3.943 1.00 1.00 H new ATOM 0 HB2 SER A 699 40.485 -6.392 -6.287 1.00 1.00 H new ATOM 0 HB3 SER A 699 41.767 -7.383 -5.620 1.00 1.00 H new ATOM 0 HG SER A 699 39.531 -8.621 -4.932 1.00 1.00 H new ATOM 231 N VAL A 700 38.069 -7.204 -3.734 1.00 1.00 N ATOM 232 CA VAL A 700 36.637 -6.944 -3.605 1.00 1.00 C ATOM 233 C VAL A 700 36.391 -6.015 -2.430 1.00 1.00 C ATOM 234 O VAL A 700 35.635 -5.050 -2.528 1.00 1.00 O ATOM 235 CB VAL A 700 35.868 -8.251 -3.405 1.00 1.00 C ATOM 236 CG1 VAL A 700 34.406 -7.940 -3.081 1.00 1.00 C ATOM 237 CG2 VAL A 700 35.937 -9.084 -4.686 1.00 1.00 C ATOM 0 H VAL A 700 38.343 -8.172 -3.565 1.00 1.00 H new ATOM 0 HA VAL A 700 36.283 -6.472 -4.522 1.00 1.00 H new ATOM 0 HB VAL A 700 36.312 -8.810 -2.581 1.00 1.00 H new ATOM 0 HG11 VAL A 700 33.859 -8.872 -2.939 1.00 1.00 H new ATOM 0 HG12 VAL A 700 34.354 -7.346 -2.169 1.00 1.00 H new ATOM 0 HG13 VAL A 700 33.962 -7.381 -3.904 1.00 1.00 H new ATOM 0 HG21 VAL A 700 35.389 -10.016 -4.544 1.00 1.00 H new ATOM 0 HG22 VAL A 700 35.493 -8.524 -5.509 1.00 1.00 H new ATOM 0 HG23 VAL A 700 36.978 -9.307 -4.919 1.00 1.00 H new ATOM 247 N MET A 701 37.049 -6.311 -1.318 1.00 1.00 N ATOM 248 CA MET A 701 36.906 -5.495 -0.126 1.00 1.00 C ATOM 249 C MET A 701 37.437 -4.100 -0.402 1.00 1.00 C ATOM 250 O MET A 701 36.870 -3.110 0.062 1.00 1.00 O ATOM 251 CB MET A 701 37.668 -6.117 1.049 1.00 1.00 C ATOM 252 CG MET A 701 37.051 -7.472 1.426 1.00 1.00 C ATOM 253 SD MET A 701 35.333 -7.256 1.965 1.00 1.00 S ATOM 254 CE MET A 701 35.668 -6.446 3.551 1.00 1.00 C ATOM 0 H MET A 701 37.682 -7.105 -1.219 1.00 1.00 H new ATOM 0 HA MET A 701 35.850 -5.440 0.138 1.00 1.00 H new ATOM 0 HB2 MET A 701 38.717 -6.249 0.782 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.639 -5.445 1.907 1.00 1.00 H new ATOM 0 HG2 MET A 701 37.088 -8.146 0.571 1.00 1.00 H new ATOM 0 HG3 MET A 701 37.633 -7.935 2.223 1.00 1.00 H new ATOM 0 HE1 MET A 701 34.818 -6.587 4.218 1.00 1.00 H new ATOM 0 HE2 MET A 701 36.559 -6.883 4.001 1.00 1.00 H new ATOM 0 HE3 MET A 701 35.829 -5.380 3.388 1.00 1.00 H new ATOM 264 N GLY A 702 38.524 -4.020 -1.164 1.00 1.00 N ATOM 265 CA GLY A 702 39.110 -2.725 -1.493 1.00 1.00 C ATOM 266 C GLY A 702 38.135 -1.890 -2.317 1.00 1.00 C ATOM 267 O GLY A 702 37.987 -0.689 -2.093 1.00 1.00 O ATOM 0 H GLY A 702 39.011 -4.824 -1.560 1.00 1.00 H new ATOM 0 HA2 GLY A 702 39.369 -2.194 -0.577 1.00 1.00 H new ATOM 0 HA3 GLY A 702 40.035 -2.869 -2.051 1.00 1.00 H new ATOM 271 N ALA A 703 37.477 -2.534 -3.276 1.00 1.00 N ATOM 272 CA ALA A 703 36.523 -1.842 -4.133 1.00 1.00 C ATOM 273 C ALA A 703 35.345 -1.313 -3.319 1.00 1.00 C ATOM 274 O ALA A 703 34.843 -0.223 -3.578 1.00 1.00 O ATOM 275 CB ALA A 703 36.010 -2.793 -5.215 1.00 1.00 C ATOM 0 H ALA A 703 37.586 -3.528 -3.478 1.00 1.00 H new ATOM 0 HA ALA A 703 37.032 -0.998 -4.598 1.00 1.00 H new ATOM 0 HB1 ALA A 703 35.297 -2.269 -5.852 1.00 1.00 H new ATOM 0 HB2 ALA A 703 36.847 -3.143 -5.819 1.00 1.00 H new ATOM 0 HB3 ALA A 703 35.519 -3.646 -4.747 1.00 1.00 H new ATOM 281 N ILE A 704 34.908 -2.094 -2.336 1.00 1.00 N ATOM 282 CA ILE A 704 33.784 -1.678 -1.504 1.00 1.00 C ATOM 283 C ILE A 704 34.132 -0.410 -0.733 1.00 1.00 C ATOM 284 O ILE A 704 33.316 0.506 -0.635 1.00 1.00 O ATOM 285 CB ILE A 704 33.416 -2.792 -0.521 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.833 -3.980 -1.292 1.00 1.00 C ATOM 287 CG2 ILE A 704 32.376 -2.270 0.471 1.00 1.00 C ATOM 288 CD1 ILE A 704 32.732 -5.193 -0.364 1.00 1.00 C ATOM 0 H ILE A 704 35.306 -3.002 -2.098 1.00 1.00 H new ATOM 0 HA ILE A 704 32.932 -1.475 -2.153 1.00 1.00 H new ATOM 0 HB ILE A 704 34.308 -3.111 0.019 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.848 -3.725 -1.683 1.00 1.00 H new ATOM 0 HG13 ILE A 704 33.464 -4.216 -2.149 1.00 1.00 H new ATOM 0 HG21 ILE A 704 32.112 -3.062 1.172 1.00 1.00 H new ATOM 0 HG22 ILE A 704 32.789 -1.423 1.019 1.00 1.00 H new ATOM 0 HG23 ILE A 704 31.484 -1.953 -0.070 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.317 -6.038 -0.913 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.724 -5.452 0.005 1.00 1.00 H new ATOM 0 HD13 ILE A 704 32.083 -4.954 0.478 1.00 1.00 H new ATOM 300 N LEU A 705 35.335 -0.360 -0.176 1.00 1.00 N ATOM 301 CA LEU A 705 35.753 0.806 0.592 1.00 1.00 C ATOM 302 C LEU A 705 35.787 2.052 -0.290 1.00 1.00 C ATOM 303 O LEU A 705 35.353 3.124 0.127 1.00 1.00 O ATOM 304 CB LEU A 705 37.143 0.566 1.188 1.00 1.00 C ATOM 305 CG LEU A 705 37.058 -0.508 2.280 1.00 1.00 C ATOM 306 CD1 LEU A 705 38.469 -0.900 2.717 1.00 1.00 C ATOM 307 CD2 LEU A 705 36.278 0.022 3.493 1.00 1.00 C ATOM 0 H LEU A 705 36.031 -1.103 -0.240 1.00 1.00 H new ATOM 0 HA LEU A 705 35.032 0.964 1.394 1.00 1.00 H new ATOM 0 HB2 LEU A 705 37.835 0.250 0.407 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.535 1.493 1.606 1.00 1.00 H new ATOM 0 HG LEU A 705 36.538 -1.378 1.879 1.00 1.00 H new ATOM 0 HD11 LEU A 705 38.411 -1.663 3.493 1.00 1.00 H new ATOM 0 HD12 LEU A 705 39.019 -1.293 1.862 1.00 1.00 H new ATOM 0 HD13 LEU A 705 38.985 -0.023 3.108 1.00 1.00 H new ATOM 0 HD21 LEU A 705 36.227 -0.752 4.259 1.00 1.00 H new ATOM 0 HD22 LEU A 705 36.785 0.899 3.896 1.00 1.00 H new ATOM 0 HD23 LEU A 705 35.269 0.296 3.185 1.00 1.00 H new ATOM 319 N LEU A 706 36.299 1.907 -1.508 1.00 1.00 N ATOM 320 CA LEU A 706 36.377 3.037 -2.429 1.00 1.00 C ATOM 321 C LEU A 706 34.981 3.552 -2.771 1.00 1.00 C ATOM 322 O LEU A 706 34.752 4.760 -2.835 1.00 1.00 O ATOM 323 CB LEU A 706 37.093 2.613 -3.715 1.00 1.00 C ATOM 324 CG LEU A 706 38.575 2.357 -3.420 1.00 1.00 C ATOM 325 CD1 LEU A 706 39.235 1.721 -4.644 1.00 1.00 C ATOM 326 CD2 LEU A 706 39.289 3.675 -3.084 1.00 1.00 C ATOM 0 H LEU A 706 36.663 1.029 -1.878 1.00 1.00 H new ATOM 0 HA LEU A 706 36.938 3.836 -1.944 1.00 1.00 H new ATOM 0 HB2 LEU A 706 36.632 1.712 -4.119 1.00 1.00 H new ATOM 0 HB3 LEU A 706 36.992 3.390 -4.472 1.00 1.00 H new ATOM 0 HG LEU A 706 38.653 1.685 -2.566 1.00 1.00 H new ATOM 0 HD11 LEU A 706 40.289 1.538 -4.435 1.00 1.00 H new ATOM 0 HD12 LEU A 706 38.742 0.777 -4.874 1.00 1.00 H new ATOM 0 HD13 LEU A 706 39.145 2.394 -5.497 1.00 1.00 H new ATOM 0 HD21 LEU A 706 40.341 3.477 -2.877 1.00 1.00 H new ATOM 0 HD22 LEU A 706 39.208 4.358 -3.929 1.00 1.00 H new ATOM 0 HD23 LEU A 706 38.825 4.127 -2.207 1.00 1.00 H new ATOM 338 N ILE A 707 34.052 2.630 -2.989 1.00 1.00 N ATOM 339 CA ILE A 707 32.680 3.000 -3.327 1.00 1.00 C ATOM 340 C ILE A 707 32.017 3.770 -2.188 1.00 1.00 C ATOM 341 O ILE A 707 31.330 4.758 -2.423 1.00 1.00 O ATOM 342 CB ILE A 707 31.860 1.750 -3.651 1.00 1.00 C ATOM 343 CG1 ILE A 707 32.363 1.137 -4.960 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.386 2.131 -3.801 1.00 1.00 C ATOM 345 CD1 ILE A 707 31.759 -0.257 -5.139 1.00 1.00 C ATOM 0 H ILE A 707 34.220 1.625 -2.939 1.00 1.00 H new ATOM 0 HA ILE A 707 32.716 3.648 -4.203 1.00 1.00 H new ATOM 0 HB ILE A 707 31.968 1.025 -2.844 1.00 1.00 H new ATOM 0 HG12 ILE A 707 32.088 1.774 -5.801 1.00 1.00 H new ATOM 0 HG13 ILE A 707 33.451 1.074 -4.950 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.802 1.240 -4.032 1.00 1.00 H new ATOM 0 HG22 ILE A 707 30.027 2.569 -2.870 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.278 2.855 -4.608 1.00 1.00 H new ATOM 0 HD11 ILE A 707 32.118 -0.692 -6.072 1.00 1.00 H new ATOM 0 HD12 ILE A 707 32.056 -0.892 -4.304 1.00 1.00 H new ATOM 0 HD13 ILE A 707 30.672 -0.181 -5.169 1.00 1.00 H new ATOM 357 N GLY A 708 32.217 3.305 -0.959 1.00 1.00 N ATOM 358 CA GLY A 708 31.629 3.963 0.209 1.00 1.00 C ATOM 359 C GLY A 708 32.278 5.321 0.445 1.00 1.00 C ATOM 360 O GLY A 708 31.598 6.311 0.713 1.00 1.00 O ATOM 0 H GLY A 708 32.778 2.481 -0.744 1.00 1.00 H new ATOM 0 HA2 GLY A 708 30.556 4.088 0.061 1.00 1.00 H new ATOM 0 HA3 GLY A 708 31.758 3.335 1.090 1.00 1.00 H new ATOM 364 N LEU A 709 33.600 5.355 0.330 1.00 1.00 N ATOM 365 CA LEU A 709 34.376 6.572 0.502 1.00 1.00 C ATOM 366 C LEU A 709 34.091 7.562 -0.618 1.00 1.00 C ATOM 367 O LEU A 709 34.092 8.774 -0.408 1.00 1.00 O ATOM 368 CB LEU A 709 35.871 6.242 0.530 1.00 1.00 C ATOM 369 CG LEU A 709 36.206 5.474 1.814 1.00 1.00 C ATOM 370 CD1 LEU A 709 37.641 4.948 1.732 1.00 1.00 C ATOM 371 CD2 LEU A 709 36.071 6.393 3.038 1.00 1.00 C ATOM 0 H LEU A 709 34.165 4.534 0.114 1.00 1.00 H new ATOM 0 HA LEU A 709 34.087 7.028 1.449 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.138 5.645 -0.342 1.00 1.00 H new ATOM 0 HB3 LEU A 709 36.457 7.160 0.480 1.00 1.00 H new ATOM 0 HG LEU A 709 35.510 4.641 1.918 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.881 4.402 2.644 1.00 1.00 H new ATOM 0 HD12 LEU A 709 37.736 4.282 0.874 1.00 1.00 H new ATOM 0 HD13 LEU A 709 38.330 5.785 1.619 1.00 1.00 H new ATOM 0 HD21 LEU A 709 36.312 5.833 3.942 1.00 1.00 H new ATOM 0 HD22 LEU A 709 36.757 7.234 2.939 1.00 1.00 H new ATOM 0 HD23 LEU A 709 35.048 6.764 3.103 1.00 1.00 H new ATOM 383 N ALA A 710 33.906 7.026 -1.823 1.00 1.00 N ATOM 384 CA ALA A 710 33.681 7.860 -3.003 1.00 1.00 C ATOM 385 C ALA A 710 32.742 9.036 -2.727 1.00 1.00 C ATOM 386 O ALA A 710 33.144 10.190 -2.871 1.00 1.00 O ATOM 387 CB ALA A 710 33.123 7.011 -4.148 1.00 1.00 C ATOM 0 H ALA A 710 33.907 6.023 -2.008 1.00 1.00 H new ATOM 0 HA ALA A 710 34.648 8.278 -3.284 1.00 1.00 H new ATOM 0 HB1 ALA A 710 32.959 7.641 -5.022 1.00 1.00 H new ATOM 0 HB2 ALA A 710 33.834 6.223 -4.397 1.00 1.00 H new ATOM 0 HB3 ALA A 710 32.178 6.563 -3.841 1.00 1.00 H new ATOM 393 N PRO A 711 31.512 8.788 -2.355 1.00 1.00 N ATOM 394 CA PRO A 711 30.538 9.882 -2.087 1.00 1.00 C ATOM 395 C PRO A 711 30.956 10.768 -0.918 1.00 1.00 C ATOM 396 O PRO A 711 30.712 11.974 -0.928 1.00 1.00 O ATOM 397 CB PRO A 711 29.227 9.150 -1.777 1.00 1.00 C ATOM 398 CG PRO A 711 29.627 7.769 -1.383 1.00 1.00 C ATOM 399 CD PRO A 711 30.917 7.464 -2.140 1.00 1.00 C ATOM 0 HA PRO A 711 30.459 10.561 -2.936 1.00 1.00 H new ATOM 0 HB2 PRO A 711 28.681 9.645 -0.974 1.00 1.00 H new ATOM 0 HB3 PRO A 711 28.570 9.136 -2.647 1.00 1.00 H new ATOM 0 HG2 PRO A 711 29.783 7.702 -0.306 1.00 1.00 H new ATOM 0 HG3 PRO A 711 28.848 7.051 -1.638 1.00 1.00 H new ATOM 0 HD2 PRO A 711 31.577 6.817 -1.563 1.00 1.00 H new ATOM 0 HD3 PRO A 711 30.718 6.956 -3.084 1.00 1.00 H new ATOM 407 N LEU A 712 31.618 10.177 0.075 1.00 1.00 N ATOM 408 CA LEU A 712 32.087 10.951 1.208 1.00 1.00 C ATOM 409 C LEU A 712 33.156 11.920 0.745 1.00 1.00 C ATOM 410 O LEU A 712 33.146 13.094 1.112 1.00 1.00 O ATOM 411 CB LEU A 712 32.658 10.021 2.281 1.00 1.00 C ATOM 412 CG LEU A 712 31.525 9.201 2.912 1.00 1.00 C ATOM 413 CD1 LEU A 712 32.121 8.125 3.823 1.00 1.00 C ATOM 414 CD2 LEU A 712 30.601 10.113 3.733 1.00 1.00 C ATOM 0 H LEU A 712 31.836 9.181 0.113 1.00 1.00 H new ATOM 0 HA LEU A 712 31.252 11.506 1.635 1.00 1.00 H new ATOM 0 HB2 LEU A 712 33.400 9.355 1.841 1.00 1.00 H new ATOM 0 HB3 LEU A 712 33.168 10.604 3.048 1.00 1.00 H new ATOM 0 HG LEU A 712 30.944 8.731 2.118 1.00 1.00 H new ATOM 0 HD11 LEU A 712 31.317 7.542 4.272 1.00 1.00 H new ATOM 0 HD12 LEU A 712 32.763 7.467 3.237 1.00 1.00 H new ATOM 0 HD13 LEU A 712 32.708 8.599 4.610 1.00 1.00 H new ATOM 0 HD21 LEU A 712 29.802 9.518 4.175 1.00 1.00 H new ATOM 0 HD22 LEU A 712 31.175 10.595 4.525 1.00 1.00 H new ATOM 0 HD23 LEU A 712 30.170 10.874 3.083 1.00 1.00 H new ATOM 426 N LEU A 713 34.068 11.427 -0.089 1.00 1.00 N ATOM 427 CA LEU A 713 35.124 12.271 -0.615 1.00 1.00 C ATOM 428 C LEU A 713 34.536 13.349 -1.509 1.00 1.00 C ATOM 429 O LEU A 713 34.908 14.518 -1.423 1.00 1.00 O ATOM 430 CB LEU A 713 36.120 11.428 -1.413 1.00 1.00 C ATOM 431 CG LEU A 713 36.902 10.512 -0.464 1.00 1.00 C ATOM 432 CD1 LEU A 713 37.736 9.526 -1.282 1.00 1.00 C ATOM 433 CD2 LEU A 713 37.830 11.341 0.434 1.00 1.00 C ATOM 0 H LEU A 713 34.093 10.459 -0.409 1.00 1.00 H new ATOM 0 HA LEU A 713 35.642 12.743 0.220 1.00 1.00 H new ATOM 0 HB2 LEU A 713 35.592 10.831 -2.156 1.00 1.00 H new ATOM 0 HB3 LEU A 713 36.807 12.077 -1.955 1.00 1.00 H new ATOM 0 HG LEU A 713 36.196 9.969 0.164 1.00 1.00 H new ATOM 0 HD11 LEU A 713 38.293 8.874 -0.609 1.00 1.00 H new ATOM 0 HD12 LEU A 713 37.077 8.924 -1.908 1.00 1.00 H new ATOM 0 HD13 LEU A 713 38.434 10.076 -1.914 1.00 1.00 H new ATOM 0 HD21 LEU A 713 38.378 10.677 1.102 1.00 1.00 H new ATOM 0 HD22 LEU A 713 38.535 11.896 -0.185 1.00 1.00 H new ATOM 0 HD23 LEU A 713 37.237 12.040 1.024 1.00 1.00 H new ATOM 445 N ILE A 714 33.598 12.943 -2.365 1.00 1.00 N ATOM 446 CA ILE A 714 32.950 13.884 -3.265 1.00 1.00 C ATOM 447 C ILE A 714 32.136 14.894 -2.474 1.00 1.00 C ATOM 448 O ILE A 714 32.196 16.093 -2.735 1.00 1.00 O ATOM 449 CB ILE A 714 32.037 13.135 -4.235 1.00 1.00 C ATOM 450 CG1 ILE A 714 32.889 12.289 -5.185 1.00 1.00 C ATOM 451 CG2 ILE A 714 31.221 14.144 -5.044 1.00 1.00 C ATOM 452 CD1 ILE A 714 31.986 11.331 -5.962 1.00 1.00 C ATOM 0 H ILE A 714 33.276 11.979 -2.451 1.00 1.00 H new ATOM 0 HA ILE A 714 33.719 14.412 -3.829 1.00 1.00 H new ATOM 0 HB ILE A 714 31.363 12.486 -3.676 1.00 1.00 H new ATOM 0 HG12 ILE A 714 33.433 12.934 -5.875 1.00 1.00 H new ATOM 0 HG13 ILE A 714 33.633 11.727 -4.621 1.00 1.00 H new ATOM 0 HG21 ILE A 714 30.569 13.612 -5.737 1.00 1.00 H new ATOM 0 HG22 ILE A 714 30.616 14.749 -4.368 1.00 1.00 H new ATOM 0 HG23 ILE A 714 31.895 14.791 -5.605 1.00 1.00 H new ATOM 0 HD11 ILE A 714 32.592 10.728 -6.639 1.00 1.00 H new ATOM 0 HD12 ILE A 714 31.463 10.678 -5.264 1.00 1.00 H new ATOM 0 HD13 ILE A 714 31.259 11.903 -6.538 1.00 1.00 H new ATOM 464 N TRP A 715 31.387 14.402 -1.490 1.00 1.00 N ATOM 465 CA TRP A 715 30.578 15.277 -0.653 1.00 1.00 C ATOM 466 C TRP A 715 31.497 16.172 0.165 1.00 1.00 C ATOM 467 O TRP A 715 31.296 17.380 0.251 1.00 1.00 O ATOM 468 CB TRP A 715 29.694 14.430 0.267 1.00 1.00 C ATOM 469 CG TRP A 715 28.677 15.297 0.935 1.00 1.00 C ATOM 470 CD1 TRP A 715 28.605 15.528 2.265 1.00 1.00 C ATOM 471 CD2 TRP A 715 27.587 16.049 0.327 1.00 1.00 C ATOM 472 NE1 TRP A 715 27.539 16.375 2.513 1.00 1.00 N ATOM 473 CE2 TRP A 715 26.882 16.724 1.350 1.00 1.00 C ATOM 474 CE3 TRP A 715 27.145 16.209 -1.001 1.00 1.00 C ATOM 475 CZ2 TRP A 715 25.778 17.531 1.069 1.00 1.00 C ATOM 476 CZ3 TRP A 715 26.035 17.021 -1.287 1.00 1.00 C ATOM 477 CH2 TRP A 715 25.352 17.680 -0.255 1.00 1.00 C ATOM 0 H TRP A 715 31.325 13.411 -1.256 1.00 1.00 H new ATOM 0 HA TRP A 715 29.936 15.901 -1.275 1.00 1.00 H new ATOM 0 HB2 TRP A 715 29.197 13.650 -0.309 1.00 1.00 H new ATOM 0 HB3 TRP A 715 30.308 13.931 1.017 1.00 1.00 H new ATOM 0 HD1 TRP A 715 29.270 15.119 3.011 1.00 1.00 H new ATOM 0 HE1 TRP A 715 27.271 16.702 3.442 1.00 1.00 H new ATOM 0 HE3 TRP A 715 27.662 15.705 -1.804 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 25.257 18.037 1.868 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 25.705 17.138 -2.309 1.00 1.00 H new ATOM 0 HH2 TRP A 715 24.498 18.302 -0.482 1.00 1.00 H new ATOM 488 N ALA A 716 32.513 15.561 0.760 1.00 1.00 N ATOM 489 CA ALA A 716 33.466 16.303 1.568 1.00 1.00 C ATOM 490 C ALA A 716 34.176 17.335 0.710 1.00 1.00 C ATOM 491 O ALA A 716 34.436 18.451 1.157 1.00 1.00 O ATOM 492 CB ALA A 716 34.491 15.352 2.179 1.00 1.00 C ATOM 0 H ALA A 716 32.696 14.560 0.698 1.00 1.00 H new ATOM 0 HA ALA A 716 32.928 16.808 2.370 1.00 1.00 H new ATOM 0 HB1 ALA A 716 35.200 15.920 2.782 1.00 1.00 H new ATOM 0 HB2 ALA A 716 33.981 14.623 2.809 1.00 1.00 H new ATOM 0 HB3 ALA A 716 35.026 14.833 1.383 1.00 1.00 H new ATOM 498 N LEU A 717 34.473 16.960 -0.531 1.00 1.00 N ATOM 499 CA LEU A 717 35.129 17.859 -1.451 1.00 1.00 C ATOM 500 C LEU A 717 34.222 19.052 -1.724 1.00 1.00 C ATOM 501 O LEU A 717 34.671 20.193 -1.712 1.00 1.00 O ATOM 502 CB LEU A 717 35.433 17.113 -2.759 1.00 1.00 C ATOM 503 CG LEU A 717 36.164 18.031 -3.742 1.00 1.00 C ATOM 504 CD1 LEU A 717 37.499 18.485 -3.141 1.00 1.00 C ATOM 505 CD2 LEU A 717 36.428 17.264 -5.036 1.00 1.00 C ATOM 0 H LEU A 717 34.266 16.038 -0.915 1.00 1.00 H new ATOM 0 HA LEU A 717 36.064 18.216 -1.019 1.00 1.00 H new ATOM 0 HB2 LEU A 717 36.043 16.234 -2.550 1.00 1.00 H new ATOM 0 HB3 LEU A 717 34.505 16.757 -3.206 1.00 1.00 H new ATOM 0 HG LEU A 717 35.548 18.907 -3.945 1.00 1.00 H new ATOM 0 HD11 LEU A 717 38.013 19.138 -3.847 1.00 1.00 H new ATOM 0 HD12 LEU A 717 37.315 19.027 -2.213 1.00 1.00 H new ATOM 0 HD13 LEU A 717 38.120 17.613 -2.935 1.00 1.00 H new ATOM 0 HD21 LEU A 717 36.949 17.911 -5.742 1.00 1.00 H new ATOM 0 HD22 LEU A 717 37.044 16.390 -4.822 1.00 1.00 H new ATOM 0 HD23 LEU A 717 35.480 16.943 -5.468 1.00 1.00 H new ATOM 517 N LEU A 718 32.931 18.780 -1.947 1.00 1.00 N ATOM 518 CA LEU A 718 31.976 19.854 -2.191 1.00 1.00 C ATOM 519 C LEU A 718 31.866 20.716 -0.936 1.00 1.00 C ATOM 520 O LEU A 718 31.886 21.939 -1.006 1.00 1.00 O ATOM 521 CB LEU A 718 30.604 19.280 -2.552 1.00 1.00 C ATOM 522 CG LEU A 718 30.658 18.622 -3.934 1.00 1.00 C ATOM 523 CD1 LEU A 718 29.371 17.827 -4.164 1.00 1.00 C ATOM 524 CD2 LEU A 718 30.807 19.686 -5.030 1.00 1.00 C ATOM 0 H LEU A 718 32.534 17.841 -1.963 1.00 1.00 H new ATOM 0 HA LEU A 718 32.324 20.461 -3.027 1.00 1.00 H new ATOM 0 HB2 LEU A 718 30.298 18.549 -1.804 1.00 1.00 H new ATOM 0 HB3 LEU A 718 29.856 20.073 -2.547 1.00 1.00 H new ATOM 0 HG LEU A 718 31.519 17.955 -3.976 1.00 1.00 H new ATOM 0 HD11 LEU A 718 29.405 17.357 -5.147 1.00 1.00 H new ATOM 0 HD12 LEU A 718 29.276 17.058 -3.397 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.514 18.499 -4.112 1.00 1.00 H new ATOM 0 HD21 LEU A 718 30.844 19.201 -6.005 1.00 1.00 H new ATOM 0 HD22 LEU A 718 29.956 20.366 -4.995 1.00 1.00 H new ATOM 0 HD23 LEU A 718 31.727 20.248 -4.869 1.00 1.00 H new ATOM 536 N ILE A 719 31.791 20.064 0.222 1.00 1.00 N ATOM 537 CA ILE A 719 31.732 20.776 1.502 1.00 1.00 C ATOM 538 C ILE A 719 33.051 21.512 1.691 1.00 1.00 C ATOM 539 O ILE A 719 33.141 22.658 2.188 1.00 1.00 O ATOM 540 CB ILE A 719 31.528 19.804 2.660 1.00 1.00 C ATOM 541 CG1 ILE A 719 30.142 19.171 2.564 1.00 1.00 C ATOM 542 CG2 ILE A 719 31.639 20.574 3.979 1.00 1.00 C ATOM 543 CD1 ILE A 719 30.056 17.987 3.528 1.00 1.00 C ATOM 0 H ILE A 719 31.770 19.047 0.303 1.00 1.00 H new ATOM 0 HA ILE A 719 30.892 21.471 1.491 1.00 1.00 H new ATOM 0 HB ILE A 719 32.285 19.021 2.617 1.00 1.00 H new ATOM 0 HG12 ILE A 719 29.376 19.908 2.806 1.00 1.00 H new ATOM 0 HG13 ILE A 719 29.952 18.838 1.544 1.00 1.00 H new ATOM 0 HG21 ILE A 719 31.495 19.888 4.814 1.00 1.00 H new ATOM 0 HG22 ILE A 719 32.626 21.031 4.051 1.00 1.00 H new ATOM 0 HG23 ILE A 719 30.876 21.351 4.012 1.00 1.00 H new ATOM 0 HD11 ILE A 719 29.067 17.534 3.461 1.00 1.00 H new ATOM 0 HD12 ILE A 719 30.812 17.248 3.265 1.00 1.00 H new ATOM 0 HD13 ILE A 719 30.227 18.334 4.547 1.00 1.00 H new ATOM 555 N THR A 720 34.103 20.815 1.342 1.00 1.00 N ATOM 556 CA THR A 720 35.433 21.444 1.492 1.00 1.00 C ATOM 557 C THR A 720 35.550 22.584 0.483 1.00 1.00 C ATOM 558 O THR A 720 36.066 23.653 0.794 1.00 1.00 O ATOM 559 CB THR A 720 36.606 20.462 1.326 1.00 1.00 C ATOM 560 OG1 THR A 720 36.519 19.466 2.321 1.00 1.00 O ATOM 561 CG2 THR A 720 37.922 21.219 1.495 1.00 1.00 C ATOM 0 H THR A 720 34.094 19.865 0.971 1.00 1.00 H new ATOM 0 HA THR A 720 35.504 21.816 2.514 1.00 1.00 H new ATOM 0 HB THR A 720 36.566 20.004 0.337 1.00 1.00 H new ATOM 0 HG1 THR A 720 35.936 18.743 2.010 1.00 1.00 H new ATOM 0 HG21 THR A 720 38.757 20.528 1.378 1.00 1.00 H new ATOM 0 HG22 THR A 720 37.991 22.002 0.740 1.00 1.00 H new ATOM 0 HG23 THR A 720 37.959 21.668 2.488 1.00 1.00 H new ATOM 569 N ILE A 721 35.063 22.349 -0.734 1.00 1.00 N ATOM 570 CA ILE A 721 35.120 23.410 -1.768 1.00 1.00 C ATOM 571 C ILE A 721 34.258 24.612 -1.380 1.00 1.00 C ATOM 572 O ILE A 721 34.682 25.763 -1.507 1.00 1.00 O ATOM 573 CB ILE A 721 34.671 22.869 -3.131 1.00 1.00 C ATOM 574 CG1 ILE A 721 35.752 21.932 -3.691 1.00 1.00 C ATOM 575 CG2 ILE A 721 34.431 24.024 -4.109 1.00 1.00 C ATOM 576 CD1 ILE A 721 36.794 22.728 -4.488 1.00 1.00 C ATOM 0 H ILE A 721 34.637 21.472 -1.033 1.00 1.00 H new ATOM 0 HA ILE A 721 36.157 23.737 -1.840 1.00 1.00 H new ATOM 0 HB ILE A 721 33.739 22.318 -3.004 1.00 1.00 H new ATOM 0 HG12 ILE A 721 36.239 21.400 -2.874 1.00 1.00 H new ATOM 0 HG13 ILE A 721 35.293 21.179 -4.332 1.00 1.00 H new ATOM 0 HG21 ILE A 721 34.113 23.625 -5.072 1.00 1.00 H new ATOM 0 HG22 ILE A 721 33.655 24.680 -3.714 1.00 1.00 H new ATOM 0 HG23 ILE A 721 35.354 24.590 -4.238 1.00 1.00 H new ATOM 0 HD11 ILE A 721 37.552 22.048 -4.877 1.00 1.00 H new ATOM 0 HD12 ILE A 721 36.305 23.239 -5.317 1.00 1.00 H new ATOM 0 HD13 ILE A 721 37.266 23.463 -3.837 1.00 1.00 H new ATOM 588 N HIS A 722 33.054 24.315 -0.893 1.00 1.00 N ATOM 589 CA HIS A 722 32.125 25.368 -0.473 1.00 1.00 C ATOM 590 C HIS A 722 32.707 26.157 0.692 1.00 1.00 C ATOM 591 O HIS A 722 32.606 27.384 0.734 1.00 1.00 O ATOM 592 CB HIS A 722 30.776 24.766 -0.052 1.00 1.00 C ATOM 593 CG HIS A 722 29.982 24.371 -1.270 1.00 1.00 C ATOM 594 ND1 HIS A 722 29.901 23.059 -1.719 1.00 1.00 N ATOM 595 CD2 HIS A 722 29.225 25.110 -2.143 1.00 1.00 C ATOM 596 CE1 HIS A 722 29.123 23.052 -2.816 1.00 1.00 C ATOM 597 NE2 HIS A 722 28.683 24.275 -3.119 1.00 1.00 N ATOM 0 H HIS A 722 32.700 23.365 -0.779 1.00 1.00 H new ATOM 0 HA HIS A 722 31.970 26.035 -1.321 1.00 1.00 H new ATOM 0 HB2 HIS A 722 30.940 23.895 0.583 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.214 25.490 0.539 1.00 1.00 H new ATOM 0 HD1 HIS A 722 30.350 22.248 -1.294 1.00 1.00 H new ATOM 0 HD2 HIS A 722 29.072 26.177 -2.083 1.00 1.00 H new ATOM 0 HE1 HIS A 722 28.883 22.165 -3.383 1.00 1.00 H new