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 -12:sc= -0.0947 USER MOD Single : A 701 MET CE :methyl 154:sc= -0.17 (180deg=-0.997) USER MOD Single : A 720 THR OG1 : rot 59:sc= 1.1 USER MOD Single : A 722 HIS : no HE2:sc= 0.866 K(o=0.87,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 41.546 -15.617 -2.743 1.00 1.00 N ATOM 132 CA LEU A 694 41.803 -14.681 -1.667 1.00 1.00 C ATOM 133 C LEU A 694 42.163 -13.341 -2.257 1.00 1.00 C ATOM 134 O LEU A 694 41.788 -12.302 -1.714 1.00 1.00 O ATOM 135 CB LEU A 694 42.945 -15.176 -0.756 1.00 1.00 C ATOM 136 CG LEU A 694 42.483 -16.399 0.031 1.00 1.00 C ATOM 137 CD1 LEU A 694 43.672 -17.004 0.769 1.00 1.00 C ATOM 138 CD2 LEU A 694 41.396 -16.013 1.037 1.00 1.00 C ATOM 0 HA LEU A 694 40.904 -14.593 -1.058 1.00 1.00 H new ATOM 0 HB2 LEU A 694 43.819 -15.427 -1.357 1.00 1.00 H new ATOM 0 HB3 LEU A 694 43.246 -14.383 -0.071 1.00 1.00 H new ATOM 0 HG LEU A 694 42.069 -17.129 -0.664 1.00 1.00 H new ATOM 0 HD11 LEU A 694 43.344 -17.878 1.332 1.00 1.00 H new ATOM 0 HD12 LEU A 694 44.434 -17.301 0.049 1.00 1.00 H new ATOM 0 HD13 LEU A 694 44.089 -16.266 1.455 1.00 1.00 H new ATOM 0 HD21 LEU A 694 41.080 -16.898 1.588 1.00 1.00 H new ATOM 0 HD22 LEU A 694 41.791 -15.274 1.734 1.00 1.00 H new ATOM 0 HD23 LEU A 694 40.542 -15.592 0.506 1.00 1.00 H new ATOM 150 N VAL A 695 42.889 -13.371 -3.372 1.00 1.00 N ATOM 151 CA VAL A 695 43.309 -12.138 -4.043 1.00 1.00 C ATOM 152 C VAL A 695 42.087 -11.386 -4.539 1.00 1.00 C ATOM 153 O VAL A 695 41.974 -10.164 -4.380 1.00 1.00 O ATOM 154 CB VAL A 695 44.241 -12.448 -5.222 1.00 1.00 C ATOM 155 CG1 VAL A 695 44.491 -11.175 -6.042 1.00 1.00 C ATOM 156 CG2 VAL A 695 45.572 -12.975 -4.686 1.00 1.00 C ATOM 0 H VAL A 695 43.198 -14.229 -3.830 1.00 1.00 H new ATOM 0 HA VAL A 695 43.853 -11.522 -3.327 1.00 1.00 H new ATOM 0 HB VAL A 695 43.775 -13.198 -5.861 1.00 1.00 H new ATOM 0 HG11 VAL A 695 45.153 -11.404 -6.877 1.00 1.00 H new ATOM 0 HG12 VAL A 695 43.543 -10.796 -6.424 1.00 1.00 H new ATOM 0 HG13 VAL A 695 44.954 -10.419 -5.408 1.00 1.00 H new ATOM 0 HG21 VAL A 695 46.238 -13.197 -5.520 1.00 1.00 H new ATOM 0 HG22 VAL A 695 46.031 -12.221 -4.046 1.00 1.00 H new ATOM 0 HG23 VAL A 695 45.398 -13.883 -4.109 1.00 1.00 H new ATOM 166 N VAL A 696 41.169 -12.129 -5.120 1.00 1.00 N ATOM 167 CA VAL A 696 39.936 -11.555 -5.625 1.00 1.00 C ATOM 168 C VAL A 696 39.138 -10.959 -4.470 1.00 1.00 C ATOM 169 O VAL A 696 38.587 -9.869 -4.590 1.00 1.00 O ATOM 170 CB VAL A 696 39.105 -12.626 -6.333 1.00 1.00 C ATOM 171 CG1 VAL A 696 37.730 -12.060 -6.692 1.00 1.00 C ATOM 172 CG2 VAL A 696 39.830 -13.069 -7.606 1.00 1.00 C ATOM 0 H VAL A 696 41.252 -13.137 -5.256 1.00 1.00 H new ATOM 0 HA VAL A 696 40.177 -10.769 -6.341 1.00 1.00 H new ATOM 0 HB VAL A 696 38.975 -13.482 -5.671 1.00 1.00 H new ATOM 0 HG11 VAL A 696 37.141 -12.826 -7.196 1.00 1.00 H new ATOM 0 HG12 VAL A 696 37.216 -11.748 -5.783 1.00 1.00 H new ATOM 0 HG13 VAL A 696 37.851 -11.202 -7.353 1.00 1.00 H new ATOM 0 HG21 VAL A 696 39.240 -13.833 -8.113 1.00 1.00 H new ATOM 0 HG22 VAL A 696 39.961 -12.212 -8.267 1.00 1.00 H new ATOM 0 HG23 VAL A 696 40.806 -13.478 -7.345 1.00 1.00 H new ATOM 182 N LEU A 697 39.058 -11.677 -3.351 1.00 1.00 N ATOM 183 CA LEU A 697 38.293 -11.172 -2.202 1.00 1.00 C ATOM 184 C LEU A 697 38.884 -9.877 -1.641 1.00 1.00 C ATOM 185 O LEU A 697 38.143 -8.959 -1.285 1.00 1.00 O ATOM 186 CB LEU A 697 38.213 -12.217 -1.076 1.00 1.00 C ATOM 187 CG LEU A 697 37.018 -13.174 -1.284 1.00 1.00 C ATOM 188 CD1 LEU A 697 37.264 -14.093 -2.479 1.00 1.00 C ATOM 189 CD2 LEU A 697 36.839 -14.024 -0.023 1.00 1.00 C ATOM 0 H LEU A 697 39.499 -12.586 -3.212 1.00 1.00 H new ATOM 0 HA LEU A 697 37.290 -10.965 -2.574 1.00 1.00 H new ATOM 0 HB2 LEU A 697 39.139 -12.790 -1.042 1.00 1.00 H new ATOM 0 HB3 LEU A 697 38.115 -11.713 -0.115 1.00 1.00 H new ATOM 0 HG LEU A 697 36.121 -12.585 -1.477 1.00 1.00 H new ATOM 0 HD11 LEU A 697 36.411 -14.759 -2.608 1.00 1.00 H new ATOM 0 HD12 LEU A 697 37.395 -13.492 -3.379 1.00 1.00 H new ATOM 0 HD13 LEU A 697 38.163 -14.685 -2.304 1.00 1.00 H new ATOM 0 HD21 LEU A 697 35.998 -14.704 -0.159 1.00 1.00 H new ATOM 0 HD22 LEU A 697 37.746 -14.601 0.159 1.00 1.00 H new ATOM 0 HD23 LEU A 697 36.646 -13.373 0.830 1.00 1.00 H new ATOM 201 N LEU A 698 40.207 -9.797 -1.558 1.00 1.00 N ATOM 202 CA LEU A 698 40.861 -8.601 -1.037 1.00 1.00 C ATOM 203 C LEU A 698 40.572 -7.424 -1.952 1.00 1.00 C ATOM 204 O LEU A 698 40.262 -6.318 -1.500 1.00 1.00 O ATOM 205 CB LEU A 698 42.378 -8.823 -0.938 1.00 1.00 C ATOM 206 CG LEU A 698 42.687 -9.832 0.180 1.00 1.00 C ATOM 207 CD1 LEU A 698 44.169 -10.215 0.132 1.00 1.00 C ATOM 208 CD2 LEU A 698 42.365 -9.219 1.553 1.00 1.00 C ATOM 0 H LEU A 698 40.845 -10.540 -1.842 1.00 1.00 H new ATOM 0 HA LEU A 698 40.473 -8.391 -0.041 1.00 1.00 H new ATOM 0 HB2 LEU A 698 42.763 -9.191 -1.889 1.00 1.00 H new ATOM 0 HB3 LEU A 698 42.880 -7.877 -0.735 1.00 1.00 H new ATOM 0 HG LEU A 698 42.072 -10.720 0.032 1.00 1.00 H new ATOM 0 HD11 LEU A 698 44.386 -10.930 0.925 1.00 1.00 H new ATOM 0 HD12 LEU A 698 44.398 -10.665 -0.834 1.00 1.00 H new ATOM 0 HD13 LEU A 698 44.780 -9.323 0.271 1.00 1.00 H new ATOM 0 HD21 LEU A 698 42.588 -9.943 2.336 1.00 1.00 H new ATOM 0 HD22 LEU A 698 42.970 -8.325 1.703 1.00 1.00 H new ATOM 0 HD23 LEU A 698 41.309 -8.954 1.594 1.00 1.00 H new ATOM 220 N SER A 699 40.661 -7.679 -3.248 1.00 1.00 N ATOM 221 CA SER A 699 40.389 -6.659 -4.239 1.00 1.00 C ATOM 222 C SER A 699 38.932 -6.244 -4.150 1.00 1.00 C ATOM 223 O SER A 699 38.591 -5.072 -4.330 1.00 1.00 O ATOM 224 CB SER A 699 40.698 -7.209 -5.633 1.00 1.00 C ATOM 225 OG SER A 699 39.915 -8.376 -5.853 1.00 1.00 O ATOM 0 H SER A 699 40.920 -8.586 -3.635 1.00 1.00 H new ATOM 0 HA SER A 699 41.017 -5.788 -4.054 1.00 1.00 H new ATOM 0 HB2 SER A 699 40.477 -6.458 -6.392 1.00 1.00 H new ATOM 0 HB3 SER A 699 41.759 -7.445 -5.718 1.00 1.00 H new ATOM 0 HG SER A 699 39.513 -8.664 -5.007 1.00 1.00 H new ATOM 231 N VAL A 700 38.072 -7.215 -3.851 1.00 1.00 N ATOM 232 CA VAL A 700 36.644 -6.944 -3.718 1.00 1.00 C ATOM 233 C VAL A 700 36.409 -6.042 -2.524 1.00 1.00 C ATOM 234 O VAL A 700 35.665 -5.061 -2.597 1.00 1.00 O ATOM 235 CB VAL A 700 35.863 -8.251 -3.542 1.00 1.00 C ATOM 236 CG1 VAL A 700 34.403 -7.930 -3.213 1.00 1.00 C ATOM 237 CG2 VAL A 700 35.926 -9.056 -4.842 1.00 1.00 C ATOM 0 H VAL A 700 38.336 -8.188 -3.698 1.00 1.00 H new ATOM 0 HA VAL A 700 36.294 -6.450 -4.624 1.00 1.00 H new ATOM 0 HB VAL A 700 36.300 -8.832 -2.730 1.00 1.00 H new ATOM 0 HG11 VAL A 700 33.846 -8.858 -3.087 1.00 1.00 H new ATOM 0 HG12 VAL A 700 34.357 -7.351 -2.290 1.00 1.00 H new ATOM 0 HG13 VAL A 700 33.965 -7.351 -4.027 1.00 1.00 H new ATOM 0 HG21 VAL A 700 35.372 -9.987 -4.721 1.00 1.00 H new ATOM 0 HG22 VAL A 700 35.486 -8.474 -5.652 1.00 1.00 H new ATOM 0 HG23 VAL A 700 36.965 -9.281 -5.080 1.00 1.00 H new ATOM 247 N MET A 701 37.060 -6.384 -1.424 1.00 1.00 N ATOM 248 CA MET A 701 36.936 -5.608 -0.207 1.00 1.00 C ATOM 249 C MET A 701 37.449 -4.201 -0.443 1.00 1.00 C ATOM 250 O MET A 701 36.863 -3.229 0.032 1.00 1.00 O ATOM 251 CB MET A 701 37.730 -6.272 0.925 1.00 1.00 C ATOM 252 CG MET A 701 37.546 -5.476 2.220 1.00 1.00 C ATOM 253 SD MET A 701 38.416 -6.312 3.572 1.00 1.00 S ATOM 254 CE MET A 701 40.107 -6.040 2.981 1.00 1.00 C ATOM 0 H MET A 701 37.678 -7.192 -1.352 1.00 1.00 H new ATOM 0 HA MET A 701 35.886 -5.563 0.081 1.00 1.00 H new ATOM 0 HB2 MET A 701 37.391 -7.298 1.066 1.00 1.00 H new ATOM 0 HB3 MET A 701 38.787 -6.318 0.662 1.00 1.00 H new ATOM 0 HG2 MET A 701 37.932 -4.464 2.096 1.00 1.00 H new ATOM 0 HG3 MET A 701 36.486 -5.386 2.456 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.794 -6.047 3.827 1.00 1.00 H new ATOM 0 HE2 MET A 701 40.381 -6.833 2.285 1.00 1.00 H new ATOM 0 HE3 MET A 701 40.165 -5.077 2.474 1.00 1.00 H new ATOM 264 N GLY A 702 38.544 -4.097 -1.188 1.00 1.00 N ATOM 265 CA GLY A 702 39.129 -2.793 -1.484 1.00 1.00 C ATOM 266 C GLY A 702 38.151 -1.935 -2.275 1.00 1.00 C ATOM 267 O GLY A 702 38.023 -0.733 -2.036 1.00 1.00 O ATOM 0 H GLY A 702 39.040 -4.890 -1.594 1.00 1.00 H new ATOM 0 HA2 GLY A 702 39.395 -2.288 -0.555 1.00 1.00 H new ATOM 0 HA3 GLY A 702 40.050 -2.922 -2.052 1.00 1.00 H new ATOM 271 N ALA A 703 37.464 -2.564 -3.221 1.00 1.00 N ATOM 272 CA ALA A 703 36.496 -1.856 -4.048 1.00 1.00 C ATOM 273 C ALA A 703 35.361 -1.308 -3.190 1.00 1.00 C ATOM 274 O ALA A 703 34.846 -0.222 -3.448 1.00 1.00 O ATOM 275 CB ALA A 703 35.923 -2.802 -5.108 1.00 1.00 C ATOM 0 H ALA A 703 37.559 -3.557 -3.433 1.00 1.00 H new ATOM 0 HA ALA A 703 37.003 -1.025 -4.538 1.00 1.00 H new ATOM 0 HB1 ALA A 703 35.200 -2.265 -5.722 1.00 1.00 H new ATOM 0 HB2 ALA A 703 36.731 -3.173 -5.739 1.00 1.00 H new ATOM 0 HB3 ALA A 703 35.430 -3.642 -4.618 1.00 1.00 H new ATOM 281 N ILE A 704 34.969 -2.069 -2.173 1.00 1.00 N ATOM 282 CA ILE A 704 33.881 -1.641 -1.300 1.00 1.00 C ATOM 283 C ILE A 704 34.243 -0.351 -0.568 1.00 1.00 C ATOM 284 O ILE A 704 33.417 0.558 -0.468 1.00 1.00 O ATOM 285 CB ILE A 704 33.570 -2.738 -0.279 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.964 -3.946 -1.001 1.00 1.00 C ATOM 287 CG2 ILE A 704 32.573 -2.207 0.754 1.00 1.00 C ATOM 288 CD1 ILE A 704 32.901 -5.140 -0.045 1.00 1.00 C ATOM 0 H ILE A 704 35.381 -2.971 -1.935 1.00 1.00 H new ATOM 0 HA ILE A 704 33.002 -1.455 -1.918 1.00 1.00 H new ATOM 0 HB ILE A 704 34.489 -3.038 0.226 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.964 -3.703 -1.361 1.00 1.00 H new ATOM 0 HG13 ILE A 704 33.565 -4.199 -1.875 1.00 1.00 H new ATOM 0 HG21 ILE A 704 32.352 -2.988 1.481 1.00 1.00 H new ATOM 0 HG22 ILE A 704 33.003 -1.346 1.266 1.00 1.00 H new ATOM 0 HG23 ILE A 704 31.653 -1.908 0.252 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.470 -5.997 -0.562 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.907 -5.389 0.293 1.00 1.00 H new ATOM 0 HD13 ILE A 704 32.282 -4.885 0.815 1.00 1.00 H new ATOM 300 N LEU A 705 35.467 -0.263 -0.053 1.00 1.00 N ATOM 301 CA LEU A 705 35.881 0.941 0.664 1.00 1.00 C ATOM 302 C LEU A 705 35.861 2.157 -0.257 1.00 1.00 C ATOM 303 O LEU A 705 35.439 3.236 0.147 1.00 1.00 O ATOM 304 CB LEU A 705 37.288 0.777 1.261 1.00 1.00 C ATOM 305 CG LEU A 705 37.229 0.062 2.621 1.00 1.00 C ATOM 306 CD1 LEU A 705 36.792 -1.391 2.443 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.618 0.090 3.263 1.00 1.00 C ATOM 0 H LEU A 705 36.176 -0.993 -0.116 1.00 1.00 H new ATOM 0 HA LEU A 705 35.170 1.095 1.476 1.00 1.00 H new ATOM 0 HB2 LEU A 705 37.915 0.208 0.574 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.753 1.756 1.380 1.00 1.00 H new ATOM 0 HG LEU A 705 36.507 0.574 3.257 1.00 1.00 H new ATOM 0 HD11 LEU A 705 36.756 -1.882 3.416 1.00 1.00 H new ATOM 0 HD12 LEU A 705 35.803 -1.420 1.985 1.00 1.00 H new ATOM 0 HD13 LEU A 705 37.505 -1.909 1.801 1.00 1.00 H new ATOM 0 HD21 LEU A 705 38.583 -0.416 4.228 1.00 1.00 H new ATOM 0 HD22 LEU A 705 39.330 -0.418 2.613 1.00 1.00 H new ATOM 0 HD23 LEU A 705 38.932 1.124 3.406 1.00 1.00 H new ATOM 319 N LEU A 706 36.323 1.988 -1.488 1.00 1.00 N ATOM 320 CA LEU A 706 36.350 3.103 -2.431 1.00 1.00 C ATOM 321 C LEU A 706 34.937 3.611 -2.712 1.00 1.00 C ATOM 322 O LEU A 706 34.705 4.817 -2.781 1.00 1.00 O ATOM 323 CB LEU A 706 37.005 2.661 -3.742 1.00 1.00 C ATOM 324 CG LEU A 706 38.501 2.415 -3.517 1.00 1.00 C ATOM 325 CD1 LEU A 706 39.104 1.763 -4.762 1.00 1.00 C ATOM 326 CD2 LEU A 706 39.225 3.740 -3.237 1.00 1.00 C ATOM 0 H LEU A 706 36.679 1.106 -1.855 1.00 1.00 H new ATOM 0 HA LEU A 706 36.930 3.912 -1.987 1.00 1.00 H new ATOM 0 HB2 LEU A 706 36.529 1.752 -4.109 1.00 1.00 H new ATOM 0 HB3 LEU A 706 36.864 3.426 -4.506 1.00 1.00 H new ATOM 0 HG LEU A 706 38.623 1.756 -2.657 1.00 1.00 H new ATOM 0 HD11 LEU A 706 40.168 1.588 -4.602 1.00 1.00 H new ATOM 0 HD12 LEU A 706 38.605 0.813 -4.953 1.00 1.00 H new ATOM 0 HD13 LEU A 706 38.970 2.423 -5.619 1.00 1.00 H new ATOM 0 HD21 LEU A 706 40.286 3.548 -3.079 1.00 1.00 H new ATOM 0 HD22 LEU A 706 39.100 4.410 -4.088 1.00 1.00 H new ATOM 0 HD23 LEU A 706 38.804 4.203 -2.345 1.00 1.00 H new ATOM 338 N ILE A 707 33.997 2.687 -2.873 1.00 1.00 N ATOM 339 CA ILE A 707 32.609 3.056 -3.146 1.00 1.00 C ATOM 340 C ILE A 707 31.993 3.839 -1.986 1.00 1.00 C ATOM 341 O ILE A 707 31.282 4.815 -2.207 1.00 1.00 O ATOM 342 CB ILE A 707 31.769 1.803 -3.421 1.00 1.00 C ATOM 343 CG1 ILE A 707 32.199 1.151 -4.751 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.282 2.168 -3.463 1.00 1.00 C ATOM 345 CD1 ILE A 707 31.980 2.097 -5.945 1.00 1.00 C ATOM 0 H ILE A 707 34.167 1.683 -2.820 1.00 1.00 H new ATOM 0 HA ILE A 707 32.610 3.697 -4.027 1.00 1.00 H new ATOM 0 HB ILE A 707 31.932 1.086 -2.616 1.00 1.00 H new ATOM 0 HG12 ILE A 707 33.251 0.872 -4.696 1.00 1.00 H new ATOM 0 HG13 ILE A 707 31.633 0.232 -4.906 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.693 1.272 -3.659 1.00 1.00 H new ATOM 0 HG22 ILE A 707 29.985 2.595 -2.505 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.108 2.897 -4.255 1.00 1.00 H new ATOM 0 HD11 ILE A 707 32.295 1.602 -6.864 1.00 1.00 H new ATOM 0 HD12 ILE A 707 30.923 2.355 -6.015 1.00 1.00 H new ATOM 0 HD13 ILE A 707 32.567 3.005 -5.803 1.00 1.00 H new ATOM 357 N GLY A 708 32.239 3.392 -0.756 1.00 1.00 N ATOM 358 CA GLY A 708 31.680 4.059 0.423 1.00 1.00 C ATOM 359 C GLY A 708 32.293 5.442 0.623 1.00 1.00 C ATOM 360 O GLY A 708 31.583 6.422 0.845 1.00 1.00 O ATOM 0 H GLY A 708 32.817 2.577 -0.548 1.00 1.00 H new ATOM 0 HA2 GLY A 708 30.599 4.151 0.313 1.00 1.00 H new ATOM 0 HA3 GLY A 708 31.860 3.448 1.308 1.00 1.00 H new ATOM 364 N LEU A 709 33.614 5.509 0.529 1.00 1.00 N ATOM 365 CA LEU A 709 34.345 6.758 0.670 1.00 1.00 C ATOM 366 C LEU A 709 34.068 7.690 -0.499 1.00 1.00 C ATOM 367 O LEU A 709 34.054 8.911 -0.343 1.00 1.00 O ATOM 368 CB LEU A 709 35.848 6.487 0.790 1.00 1.00 C ATOM 369 CG LEU A 709 36.215 6.266 2.262 1.00 1.00 C ATOM 370 CD1 LEU A 709 35.381 5.129 2.856 1.00 1.00 C ATOM 371 CD2 LEU A 709 37.700 5.908 2.363 1.00 1.00 C ATOM 0 H LEU A 709 34.208 4.699 0.353 1.00 1.00 H new ATOM 0 HA LEU A 709 34.002 7.248 1.582 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.118 5.610 0.202 1.00 1.00 H new ATOM 0 HB3 LEU A 709 36.413 7.327 0.386 1.00 1.00 H new ATOM 0 HG LEU A 709 36.011 7.181 2.818 1.00 1.00 H new ATOM 0 HD11 LEU A 709 35.654 4.985 3.901 1.00 1.00 H new ATOM 0 HD12 LEU A 709 34.323 5.381 2.789 1.00 1.00 H new ATOM 0 HD13 LEU A 709 35.571 4.210 2.302 1.00 1.00 H new ATOM 0 HD21 LEU A 709 37.966 5.750 3.408 1.00 1.00 H new ATOM 0 HD22 LEU A 709 37.894 4.997 1.797 1.00 1.00 H new ATOM 0 HD23 LEU A 709 38.299 6.722 1.955 1.00 1.00 H new ATOM 383 N ALA A 710 33.900 7.104 -1.682 1.00 1.00 N ATOM 384 CA ALA A 710 33.678 7.890 -2.894 1.00 1.00 C ATOM 385 C ALA A 710 32.742 9.079 -2.656 1.00 1.00 C ATOM 386 O ALA A 710 33.146 10.228 -2.836 1.00 1.00 O ATOM 387 CB ALA A 710 33.113 6.997 -4.001 1.00 1.00 C ATOM 0 H ALA A 710 33.913 6.095 -1.828 1.00 1.00 H new ATOM 0 HA ALA A 710 34.644 8.292 -3.199 1.00 1.00 H new ATOM 0 HB1 ALA A 710 32.951 7.591 -4.900 1.00 1.00 H new ATOM 0 HB2 ALA A 710 33.819 6.196 -4.218 1.00 1.00 H new ATOM 0 HB3 ALA A 710 32.166 6.567 -3.674 1.00 1.00 H new ATOM 393 N PRO A 711 31.512 8.847 -2.272 1.00 1.00 N ATOM 394 CA PRO A 711 30.541 9.952 -2.030 1.00 1.00 C ATOM 395 C PRO A 711 30.965 10.863 -0.884 1.00 1.00 C ATOM 396 O PRO A 711 30.722 12.065 -0.920 1.00 1.00 O ATOM 397 CB PRO A 711 29.229 9.233 -1.702 1.00 1.00 C ATOM 398 CG PRO A 711 29.626 7.863 -1.266 1.00 1.00 C ATOM 399 CD PRO A 711 30.912 7.532 -2.018 1.00 1.00 C ATOM 0 HA PRO A 711 30.463 10.611 -2.894 1.00 1.00 H new ATOM 0 HB2 PRO A 711 28.682 9.753 -0.915 1.00 1.00 H new ATOM 0 HB3 PRO A 711 28.574 9.194 -2.573 1.00 1.00 H new ATOM 0 HG2 PRO A 711 29.786 7.829 -0.188 1.00 1.00 H new ATOM 0 HG3 PRO A 711 28.844 7.140 -1.496 1.00 1.00 H new ATOM 0 HD2 PRO A 711 31.571 6.898 -1.425 1.00 1.00 H new ATOM 0 HD3 PRO A 711 30.708 6.999 -2.946 1.00 1.00 H new ATOM 407 N LEU A 712 31.637 10.295 0.116 1.00 1.00 N ATOM 408 CA LEU A 712 32.116 11.089 1.230 1.00 1.00 C ATOM 409 C LEU A 712 33.167 12.056 0.729 1.00 1.00 C ATOM 410 O LEU A 712 33.164 13.234 1.081 1.00 1.00 O ATOM 411 CB LEU A 712 32.714 10.182 2.308 1.00 1.00 C ATOM 412 CG LEU A 712 31.600 9.363 2.972 1.00 1.00 C ATOM 413 CD1 LEU A 712 32.221 8.310 3.891 1.00 1.00 C ATOM 414 CD2 LEU A 712 30.681 10.279 3.793 1.00 1.00 C ATOM 0 H LEU A 712 31.857 9.301 0.172 1.00 1.00 H new ATOM 0 HA LEU A 712 31.284 11.642 1.666 1.00 1.00 H new ATOM 0 HB2 LEU A 712 33.454 9.515 1.866 1.00 1.00 H new ATOM 0 HB3 LEU A 712 33.232 10.783 3.056 1.00 1.00 H new ATOM 0 HG LEU A 712 31.010 8.875 2.196 1.00 1.00 H new ATOM 0 HD11 LEU A 712 31.430 7.727 4.363 1.00 1.00 H new ATOM 0 HD12 LEU A 712 32.860 7.648 3.306 1.00 1.00 H new ATOM 0 HD13 LEU A 712 32.817 8.803 4.659 1.00 1.00 H new ATOM 0 HD21 LEU A 712 29.895 9.684 4.258 1.00 1.00 H new ATOM 0 HD22 LEU A 712 31.263 10.780 4.567 1.00 1.00 H new ATOM 0 HD23 LEU A 712 30.231 11.025 3.138 1.00 1.00 H new ATOM 426 N LEU A 713 34.057 11.554 -0.122 1.00 1.00 N ATOM 427 CA LEU A 713 35.096 12.390 -0.689 1.00 1.00 C ATOM 428 C LEU A 713 34.472 13.465 -1.562 1.00 1.00 C ATOM 429 O LEU A 713 34.856 14.630 -1.497 1.00 1.00 O ATOM 430 CB LEU A 713 36.058 11.542 -1.523 1.00 1.00 C ATOM 431 CG LEU A 713 36.873 10.625 -0.602 1.00 1.00 C ATOM 432 CD1 LEU A 713 37.670 9.630 -1.447 1.00 1.00 C ATOM 433 CD2 LEU A 713 37.838 11.454 0.258 1.00 1.00 C ATOM 0 H LEU A 713 34.076 10.581 -0.428 1.00 1.00 H new ATOM 0 HA LEU A 713 35.651 12.861 0.122 1.00 1.00 H new ATOM 0 HB2 LEU A 713 35.500 10.945 -2.244 1.00 1.00 H new ATOM 0 HB3 LEU A 713 36.726 12.188 -2.093 1.00 1.00 H new ATOM 0 HG LEU A 713 36.189 10.086 0.054 1.00 1.00 H new ATOM 0 HD11 LEU A 713 38.249 8.979 -0.792 1.00 1.00 H new ATOM 0 HD12 LEU A 713 36.984 9.028 -2.044 1.00 1.00 H new ATOM 0 HD13 LEU A 713 38.345 10.173 -2.108 1.00 1.00 H new ATOM 0 HD21 LEU A 713 38.410 10.790 0.906 1.00 1.00 H new ATOM 0 HD22 LEU A 713 38.520 12.005 -0.389 1.00 1.00 H new ATOM 0 HD23 LEU A 713 37.270 12.156 0.868 1.00 1.00 H new ATOM 445 N ILE A 714 33.492 13.065 -2.372 1.00 1.00 N ATOM 446 CA ILE A 714 32.817 14.014 -3.243 1.00 1.00 C ATOM 447 C ILE A 714 32.064 15.040 -2.412 1.00 1.00 C ATOM 448 O ILE A 714 32.143 16.238 -2.671 1.00 1.00 O ATOM 449 CB ILE A 714 31.839 13.279 -4.162 1.00 1.00 C ATOM 450 CG1 ILE A 714 32.625 12.414 -5.152 1.00 1.00 C ATOM 451 CG2 ILE A 714 30.998 14.300 -4.932 1.00 1.00 C ATOM 452 CD1 ILE A 714 31.665 11.472 -5.882 1.00 1.00 C ATOM 0 H ILE A 714 33.155 12.105 -2.440 1.00 1.00 H new ATOM 0 HA ILE A 714 33.564 14.524 -3.851 1.00 1.00 H new ATOM 0 HB ILE A 714 31.183 12.645 -3.565 1.00 1.00 H new ATOM 0 HG12 ILE A 714 33.146 13.047 -5.870 1.00 1.00 H new ATOM 0 HG13 ILE A 714 33.385 11.838 -4.624 1.00 1.00 H new ATOM 0 HG21 ILE A 714 30.301 13.777 -5.587 1.00 1.00 H new ATOM 0 HG22 ILE A 714 30.441 14.917 -4.228 1.00 1.00 H new ATOM 0 HG23 ILE A 714 31.653 14.933 -5.530 1.00 1.00 H new ATOM 0 HD11 ILE A 714 32.225 10.857 -6.586 1.00 1.00 H new ATOM 0 HD12 ILE A 714 31.164 10.830 -5.157 1.00 1.00 H new ATOM 0 HD13 ILE A 714 30.922 12.058 -6.423 1.00 1.00 H new ATOM 464 N TRP A 715 31.353 14.567 -1.390 1.00 1.00 N ATOM 465 CA TRP A 715 30.618 15.465 -0.516 1.00 1.00 C ATOM 466 C TRP A 715 31.597 16.352 0.235 1.00 1.00 C ATOM 467 O TRP A 715 31.413 17.564 0.328 1.00 1.00 O ATOM 468 CB TRP A 715 29.768 14.653 0.468 1.00 1.00 C ATOM 469 CG TRP A 715 28.610 15.473 0.939 1.00 1.00 C ATOM 470 CD1 TRP A 715 28.381 15.821 2.225 1.00 1.00 C ATOM 471 CD2 TRP A 715 27.523 16.051 0.158 1.00 1.00 C ATOM 472 NE1 TRP A 715 27.224 16.577 2.285 1.00 1.00 N ATOM 473 CE2 TRP A 715 26.659 16.747 1.036 1.00 1.00 C ATOM 474 CE3 TRP A 715 27.206 16.041 -1.213 1.00 1.00 C ATOM 475 CZ2 TRP A 715 25.522 17.408 0.573 1.00 1.00 C ATOM 476 CZ3 TRP A 715 26.062 16.705 -1.684 1.00 1.00 C ATOM 477 CH2 TRP A 715 25.222 17.388 -0.792 1.00 1.00 C ATOM 0 H TRP A 715 31.273 13.578 -1.152 1.00 1.00 H new ATOM 0 HA TRP A 715 29.955 16.093 -1.111 1.00 1.00 H new ATOM 0 HB2 TRP A 715 29.409 13.743 -0.013 1.00 1.00 H new ATOM 0 HB3 TRP A 715 30.376 14.345 1.318 1.00 1.00 H new ATOM 0 HD1 TRP A 715 29.000 15.553 3.068 1.00 1.00 H new ATOM 0 HE1 TRP A 715 26.836 16.962 3.146 1.00 1.00 H new ATOM 0 HE3 TRP A 715 27.847 15.519 -1.908 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 24.878 17.932 1.264 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 25.828 16.690 -2.738 1.00 1.00 H new ATOM 0 HH2 TRP A 715 24.344 17.898 -1.160 1.00 1.00 H new ATOM 488 N ALA A 716 32.643 15.731 0.775 1.00 1.00 N ATOM 489 CA ALA A 716 33.645 16.472 1.523 1.00 1.00 C ATOM 490 C ALA A 716 34.310 17.509 0.630 1.00 1.00 C ATOM 491 O ALA A 716 34.529 18.644 1.048 1.00 1.00 O ATOM 492 CB ALA A 716 34.703 15.512 2.073 1.00 1.00 C ATOM 0 H ALA A 716 32.815 14.728 0.708 1.00 1.00 H new ATOM 0 HA ALA A 716 33.155 16.981 2.353 1.00 1.00 H new ATOM 0 HB1 ALA A 716 35.450 16.075 2.632 1.00 1.00 H new ATOM 0 HB2 ALA A 716 34.228 14.786 2.732 1.00 1.00 H new ATOM 0 HB3 ALA A 716 35.186 14.990 1.247 1.00 1.00 H new ATOM 498 N LEU A 717 34.614 17.125 -0.607 1.00 1.00 N ATOM 499 CA LEU A 717 35.233 18.047 -1.537 1.00 1.00 C ATOM 500 C LEU A 717 34.292 19.201 -1.827 1.00 1.00 C ATOM 501 O LEU A 717 34.701 20.357 -1.823 1.00 1.00 O ATOM 502 CB LEU A 717 35.587 17.327 -2.842 1.00 1.00 C ATOM 503 CG LEU A 717 36.876 16.515 -2.657 1.00 1.00 C ATOM 504 CD1 LEU A 717 37.082 15.608 -3.871 1.00 1.00 C ATOM 505 CD2 LEU A 717 38.084 17.453 -2.520 1.00 1.00 C ATOM 0 H LEU A 717 34.442 16.191 -0.980 1.00 1.00 H new ATOM 0 HA LEU A 717 36.148 18.434 -1.088 1.00 1.00 H new ATOM 0 HB2 LEU A 717 34.771 16.668 -3.137 1.00 1.00 H new ATOM 0 HB3 LEU A 717 35.716 18.053 -3.645 1.00 1.00 H new ATOM 0 HG LEU A 717 36.787 15.915 -1.752 1.00 1.00 H new ATOM 0 HD11 LEU A 717 37.997 15.030 -3.742 1.00 1.00 H new ATOM 0 HD12 LEU A 717 36.234 14.929 -3.966 1.00 1.00 H new ATOM 0 HD13 LEU A 717 37.162 16.217 -4.771 1.00 1.00 H new ATOM 0 HD21 LEU A 717 38.991 16.862 -2.389 1.00 1.00 H new ATOM 0 HD22 LEU A 717 38.175 18.063 -3.419 1.00 1.00 H new ATOM 0 HD23 LEU A 717 37.945 18.101 -1.654 1.00 1.00 H new ATOM 517 N LEU A 718 33.016 18.893 -2.045 1.00 1.00 N ATOM 518 CA LEU A 718 32.053 19.948 -2.298 1.00 1.00 C ATOM 519 C LEU A 718 31.922 20.832 -1.069 1.00 1.00 C ATOM 520 O LEU A 718 31.938 22.055 -1.173 1.00 1.00 O ATOM 521 CB LEU A 718 30.690 19.350 -2.657 1.00 1.00 C ATOM 522 CG LEU A 718 30.763 18.694 -4.042 1.00 1.00 C ATOM 523 CD1 LEU A 718 29.484 17.894 -4.293 1.00 1.00 C ATOM 524 CD2 LEU A 718 30.914 19.765 -5.132 1.00 1.00 C ATOM 0 H LEU A 718 32.637 17.946 -2.051 1.00 1.00 H new ATOM 0 HA LEU A 718 32.403 20.549 -3.137 1.00 1.00 H new ATOM 0 HB2 LEU A 718 30.397 18.613 -1.910 1.00 1.00 H new ATOM 0 HB3 LEU A 718 29.928 20.129 -2.652 1.00 1.00 H new ATOM 0 HG LEU A 718 31.628 18.031 -4.074 1.00 1.00 H new ATOM 0 HD11 LEU A 718 29.534 17.427 -5.277 1.00 1.00 H new ATOM 0 HD12 LEU A 718 29.382 17.122 -3.530 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.623 18.562 -4.252 1.00 1.00 H new ATOM 0 HD21 LEU A 718 30.965 19.285 -6.109 1.00 1.00 H new ATOM 0 HD22 LEU A 718 30.057 20.438 -5.102 1.00 1.00 H new ATOM 0 HD23 LEU A 718 31.828 20.333 -4.959 1.00 1.00 H new ATOM 536 N ILE A 719 31.826 20.202 0.103 1.00 1.00 N ATOM 537 CA ILE A 719 31.727 20.945 1.350 1.00 1.00 C ATOM 538 C ILE A 719 33.015 21.693 1.598 1.00 1.00 C ATOM 539 O ILE A 719 33.009 22.874 1.942 1.00 1.00 O ATOM 540 CB ILE A 719 31.450 20.004 2.522 1.00 1.00 C ATOM 541 CG1 ILE A 719 30.043 19.419 2.385 1.00 1.00 C ATOM 542 CG2 ILE A 719 31.552 20.787 3.833 1.00 1.00 C ATOM 543 CD1 ILE A 719 29.864 18.284 3.395 1.00 1.00 C ATOM 0 H ILE A 719 31.815 19.188 0.210 1.00 1.00 H new ATOM 0 HA ILE A 719 30.900 21.650 1.267 1.00 1.00 H new ATOM 0 HB ILE A 719 32.180 19.195 2.522 1.00 1.00 H new ATOM 0 HG12 ILE A 719 29.297 20.194 2.557 1.00 1.00 H new ATOM 0 HG13 ILE A 719 29.889 19.047 1.372 1.00 1.00 H new ATOM 0 HG21 ILE A 719 31.355 20.119 4.672 1.00 1.00 H new ATOM 0 HG22 ILE A 719 32.554 21.206 3.930 1.00 1.00 H new ATOM 0 HG23 ILE A 719 30.820 21.595 3.832 1.00 1.00 H new ATOM 0 HD11 ILE A 719 28.862 17.866 3.299 1.00 1.00 H new ATOM 0 HD12 ILE A 719 30.602 17.505 3.202 1.00 1.00 H new ATOM 0 HD13 ILE A 719 30.000 18.671 4.405 1.00 1.00 H new ATOM 555 N THR A 720 34.129 20.997 1.388 1.00 1.00 N ATOM 556 CA THR A 720 35.427 21.623 1.562 1.00 1.00 C ATOM 557 C THR A 720 35.565 22.739 0.544 1.00 1.00 C ATOM 558 O THR A 720 35.996 23.846 0.868 1.00 1.00 O ATOM 559 CB THR A 720 36.547 20.601 1.374 1.00 1.00 C ATOM 560 OG1 THR A 720 36.427 19.579 2.354 1.00 1.00 O ATOM 561 CG2 THR A 720 37.902 21.296 1.524 1.00 1.00 C ATOM 0 H THR A 720 34.156 20.018 1.103 1.00 1.00 H new ATOM 0 HA THR A 720 35.505 22.026 2.572 1.00 1.00 H new ATOM 0 HB THR A 720 36.473 20.160 0.380 1.00 1.00 H new ATOM 0 HG1 THR A 720 35.550 19.149 2.273 1.00 1.00 H new ATOM 0 HG21 THR A 720 38.701 20.567 1.390 1.00 1.00 H new ATOM 0 HG22 THR A 720 37.995 22.079 0.771 1.00 1.00 H new ATOM 0 HG23 THR A 720 37.976 21.738 2.518 1.00 1.00 H new ATOM 569 N ILE A 721 35.183 22.439 -0.694 1.00 1.00 N ATOM 570 CA ILE A 721 35.254 23.441 -1.762 1.00 1.00 C ATOM 571 C ILE A 721 34.311 24.612 -1.485 1.00 1.00 C ATOM 572 O ILE A 721 34.671 25.774 -1.671 1.00 1.00 O ATOM 573 CB ILE A 721 34.929 22.811 -3.118 1.00 1.00 C ATOM 574 CG1 ILE A 721 36.073 21.870 -3.537 1.00 1.00 C ATOM 575 CG2 ILE A 721 34.747 23.915 -4.164 1.00 1.00 C ATOM 576 CD1 ILE A 721 37.132 22.643 -4.330 1.00 1.00 C ATOM 0 H ILE A 721 34.827 21.528 -0.983 1.00 1.00 H new ATOM 0 HA ILE A 721 36.274 23.824 -1.789 1.00 1.00 H new ATOM 0 HB ILE A 721 34.006 22.236 -3.042 1.00 1.00 H new ATOM 0 HG12 ILE A 721 36.526 21.421 -2.653 1.00 1.00 H new ATOM 0 HG13 ILE A 721 35.679 21.054 -4.143 1.00 1.00 H new ATOM 0 HG21 ILE A 721 34.516 23.466 -5.130 1.00 1.00 H new ATOM 0 HG22 ILE A 721 33.930 24.570 -3.863 1.00 1.00 H new ATOM 0 HG23 ILE A 721 35.666 24.495 -4.244 1.00 1.00 H new ATOM 0 HD11 ILE A 721 37.935 21.966 -4.620 1.00 1.00 H new ATOM 0 HD12 ILE A 721 36.677 23.071 -5.224 1.00 1.00 H new ATOM 0 HD13 ILE A 721 37.538 23.443 -3.711 1.00 1.00 H new ATOM 588 N HIS A 722 33.098 24.287 -1.049 1.00 1.00 N ATOM 589 CA HIS A 722 32.101 25.314 -0.754 1.00 1.00 C ATOM 590 C HIS A 722 32.605 26.260 0.333 1.00 1.00 C ATOM 591 O HIS A 722 32.394 27.470 0.260 1.00 1.00 O ATOM 592 CB HIS A 722 30.794 24.669 -0.293 1.00 1.00 C ATOM 593 CG HIS A 722 29.890 24.464 -1.478 1.00 1.00 C ATOM 594 ND1 HIS A 722 29.987 23.352 -2.300 1.00 1.00 N ATOM 595 CD2 HIS A 722 28.868 25.222 -1.992 1.00 1.00 C ATOM 596 CE1 HIS A 722 29.047 23.470 -3.255 1.00 1.00 C ATOM 597 NE2 HIS A 722 28.337 24.593 -3.114 1.00 1.00 N ATOM 0 H HIS A 722 32.782 23.330 -0.893 1.00 1.00 H new ATOM 0 HA HIS A 722 31.924 25.882 -1.667 1.00 1.00 H new ATOM 0 HB2 HIS A 722 30.998 23.714 0.191 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.304 25.303 0.446 1.00 1.00 H new ATOM 0 HD1 HIS A 722 30.651 22.584 -2.199 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.528 26.164 -1.587 1.00 1.00 H new ATOM 0 HE1 HIS A 722 28.886 22.746 -4.040 1.00 1.00 H new