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= -0.462 USER MOD Single : A 701 MET CE :methyl 155:sc= -0.161 (180deg=-1.04) USER MOD Single : A 720 THR OG1 : rot 67:sc= 0.749 USER MOD Single : A 722 HIS : no HE2:sc= -0.0483 K(o=-0.048,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 41.458 -15.561 -2.713 1.00 1.00 N ATOM 132 CA LEU A 694 41.848 -14.686 -1.626 1.00 1.00 C ATOM 133 C LEU A 694 42.257 -13.337 -2.193 1.00 1.00 C ATOM 134 O LEU A 694 41.921 -12.291 -1.640 1.00 1.00 O ATOM 135 CB LEU A 694 43.016 -15.297 -0.849 1.00 1.00 C ATOM 136 CG LEU A 694 42.536 -16.538 -0.086 1.00 1.00 C ATOM 137 CD1 LEU A 694 43.740 -17.265 0.513 1.00 1.00 C ATOM 138 CD2 LEU A 694 41.573 -16.133 1.040 1.00 1.00 C ATOM 0 HA LEU A 694 41.005 -14.559 -0.946 1.00 1.00 H new ATOM 0 HB2 LEU A 694 43.819 -15.568 -1.534 1.00 1.00 H new ATOM 0 HB3 LEU A 694 43.424 -14.565 -0.152 1.00 1.00 H new ATOM 0 HG LEU A 694 42.013 -17.197 -0.779 1.00 1.00 H new ATOM 0 HD11 LEU A 694 43.400 -18.147 1.055 1.00 1.00 H new ATOM 0 HD12 LEU A 694 44.416 -17.569 -0.286 1.00 1.00 H new ATOM 0 HD13 LEU A 694 44.264 -16.598 1.198 1.00 1.00 H new ATOM 0 HD21 LEU A 694 41.241 -17.024 1.573 1.00 1.00 H new ATOM 0 HD22 LEU A 694 42.084 -15.465 1.733 1.00 1.00 H new ATOM 0 HD23 LEU A 694 40.710 -15.622 0.614 1.00 1.00 H new ATOM 150 N VAL A 695 42.968 -13.367 -3.315 1.00 1.00 N ATOM 151 CA VAL A 695 43.402 -12.131 -3.963 1.00 1.00 C ATOM 152 C VAL A 695 42.184 -11.368 -4.443 1.00 1.00 C ATOM 153 O VAL A 695 42.074 -10.156 -4.264 1.00 1.00 O ATOM 154 CB VAL A 695 44.328 -12.432 -5.142 1.00 1.00 C ATOM 155 CG1 VAL A 695 44.577 -11.147 -5.934 1.00 1.00 C ATOM 156 CG2 VAL A 695 45.661 -12.965 -4.613 1.00 1.00 C ATOM 0 H VAL A 695 43.254 -14.222 -3.792 1.00 1.00 H new ATOM 0 HA VAL A 695 43.955 -11.529 -3.243 1.00 1.00 H new ATOM 0 HB VAL A 695 43.865 -13.176 -5.790 1.00 1.00 H new ATOM 0 HG11 VAL A 695 45.237 -11.360 -6.775 1.00 1.00 H new ATOM 0 HG12 VAL A 695 43.629 -10.759 -6.306 1.00 1.00 H new ATOM 0 HG13 VAL A 695 45.043 -10.405 -5.286 1.00 1.00 H new ATOM 0 HG21 VAL A 695 46.325 -13.181 -5.450 1.00 1.00 H new ATOM 0 HG22 VAL A 695 46.122 -12.217 -3.968 1.00 1.00 H new ATOM 0 HG23 VAL A 695 45.487 -13.878 -4.043 1.00 1.00 H new ATOM 166 N VAL A 696 41.264 -12.108 -5.039 1.00 1.00 N ATOM 167 CA VAL A 696 40.032 -11.532 -5.536 1.00 1.00 C ATOM 168 C VAL A 696 39.234 -10.977 -4.369 1.00 1.00 C ATOM 169 O VAL A 696 38.662 -9.891 -4.453 1.00 1.00 O ATOM 170 CB VAL A 696 39.210 -12.594 -6.267 1.00 1.00 C ATOM 171 CG1 VAL A 696 37.833 -12.025 -6.616 1.00 1.00 C ATOM 172 CG2 VAL A 696 39.932 -13.000 -7.553 1.00 1.00 C ATOM 0 H VAL A 696 41.351 -13.113 -5.189 1.00 1.00 H new ATOM 0 HA VAL A 696 40.266 -10.729 -6.235 1.00 1.00 H new ATOM 0 HB VAL A 696 39.091 -13.466 -5.624 1.00 1.00 H new ATOM 0 HG11 VAL A 696 37.248 -12.783 -7.137 1.00 1.00 H new ATOM 0 HG12 VAL A 696 37.317 -11.734 -5.701 1.00 1.00 H new ATOM 0 HG13 VAL A 696 37.952 -11.153 -7.259 1.00 1.00 H new ATOM 0 HG21 VAL A 696 39.347 -13.757 -8.075 1.00 1.00 H new ATOM 0 HG22 VAL A 696 40.051 -12.127 -8.195 1.00 1.00 H new ATOM 0 HG23 VAL A 696 40.913 -13.406 -7.307 1.00 1.00 H new ATOM 182 N LEU A 697 39.182 -11.737 -3.283 1.00 1.00 N ATOM 183 CA LEU A 697 38.429 -11.313 -2.108 1.00 1.00 C ATOM 184 C LEU A 697 38.996 -10.019 -1.520 1.00 1.00 C ATOM 185 O LEU A 697 38.243 -9.120 -1.149 1.00 1.00 O ATOM 186 CB LEU A 697 38.463 -12.423 -1.048 1.00 1.00 C ATOM 187 CG LEU A 697 37.693 -11.995 0.210 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.250 -11.637 -0.154 1.00 1.00 C ATOM 189 CD2 LEU A 697 37.685 -13.152 1.212 1.00 1.00 C ATOM 0 H LEU A 697 39.646 -12.640 -3.190 1.00 1.00 H new ATOM 0 HA LEU A 697 37.400 -11.123 -2.413 1.00 1.00 H new ATOM 0 HB2 LEU A 697 38.026 -13.335 -1.455 1.00 1.00 H new ATOM 0 HB3 LEU A 697 39.496 -12.653 -0.788 1.00 1.00 H new ATOM 0 HG LEU A 697 38.179 -11.123 0.648 1.00 1.00 H new ATOM 0 HD11 LEU A 697 35.712 -11.335 0.745 1.00 1.00 H new ATOM 0 HD12 LEU A 697 36.249 -10.816 -0.871 1.00 1.00 H new ATOM 0 HD13 LEU A 697 35.760 -12.505 -0.595 1.00 1.00 H new ATOM 0 HD21 LEU A 697 37.140 -12.854 2.107 1.00 1.00 H new ATOM 0 HD22 LEU A 697 37.200 -14.019 0.763 1.00 1.00 H new ATOM 0 HD23 LEU A 697 38.710 -13.408 1.480 1.00 1.00 H new ATOM 201 N LEU A 698 40.318 -9.921 -1.436 1.00 1.00 N ATOM 202 CA LEU A 698 40.948 -8.721 -0.895 1.00 1.00 C ATOM 203 C LEU A 698 40.639 -7.538 -1.790 1.00 1.00 C ATOM 204 O LEU A 698 40.300 -6.452 -1.320 1.00 1.00 O ATOM 205 CB LEU A 698 42.463 -8.915 -0.792 1.00 1.00 C ATOM 206 CG LEU A 698 42.780 -9.928 0.314 1.00 1.00 C ATOM 207 CD1 LEU A 698 44.263 -10.295 0.255 1.00 1.00 C ATOM 208 CD2 LEU A 698 42.457 -9.333 1.692 1.00 1.00 C ATOM 0 H LEU A 698 40.969 -10.649 -1.732 1.00 1.00 H new ATOM 0 HA LEU A 698 40.553 -8.533 0.103 1.00 1.00 H new ATOM 0 HB2 LEU A 698 42.860 -9.266 -1.745 1.00 1.00 H new ATOM 0 HB3 LEU A 698 42.947 -7.963 -0.576 1.00 1.00 H new ATOM 0 HG LEU A 698 42.171 -10.819 0.162 1.00 1.00 H new ATOM 0 HD11 LEU A 698 44.491 -11.015 1.041 1.00 1.00 H new ATOM 0 HD12 LEU A 698 44.491 -10.733 -0.717 1.00 1.00 H new ATOM 0 HD13 LEU A 698 44.866 -9.398 0.399 1.00 1.00 H new ATOM 0 HD21 LEU A 698 42.687 -10.064 2.467 1.00 1.00 H new ATOM 0 HD22 LEU A 698 43.055 -8.436 1.850 1.00 1.00 H new ATOM 0 HD23 LEU A 698 41.399 -9.076 1.738 1.00 1.00 H new ATOM 220 N SER A 699 40.736 -7.770 -3.090 1.00 1.00 N ATOM 221 CA SER A 699 40.443 -6.738 -4.063 1.00 1.00 C ATOM 222 C SER A 699 38.980 -6.337 -3.967 1.00 1.00 C ATOM 223 O SER A 699 38.628 -5.171 -4.150 1.00 1.00 O ATOM 224 CB SER A 699 40.760 -7.255 -5.464 1.00 1.00 C ATOM 225 OG SER A 699 39.988 -8.422 -5.709 1.00 1.00 O ATOM 0 H SER A 699 41.016 -8.665 -3.492 1.00 1.00 H new ATOM 0 HA SER A 699 41.058 -5.861 -3.860 1.00 1.00 H new ATOM 0 HB2 SER A 699 40.535 -6.491 -6.208 1.00 1.00 H new ATOM 0 HB3 SER A 699 41.823 -7.481 -5.551 1.00 1.00 H new ATOM 0 HG SER A 699 39.595 -8.737 -4.868 1.00 1.00 H new ATOM 231 N VAL A 700 38.131 -7.312 -3.658 1.00 1.00 N ATOM 232 CA VAL A 700 36.704 -7.046 -3.520 1.00 1.00 C ATOM 233 C VAL A 700 36.488 -6.129 -2.333 1.00 1.00 C ATOM 234 O VAL A 700 35.733 -5.159 -2.402 1.00 1.00 O ATOM 235 CB VAL A 700 35.929 -8.351 -3.325 1.00 1.00 C ATOM 236 CG1 VAL A 700 34.471 -8.035 -2.991 1.00 1.00 C ATOM 237 CG2 VAL A 700 35.987 -9.176 -4.612 1.00 1.00 C ATOM 0 H VAL A 700 38.402 -8.283 -3.500 1.00 1.00 H new ATOM 0 HA VAL A 700 36.337 -6.567 -4.428 1.00 1.00 H new ATOM 0 HB VAL A 700 36.375 -8.918 -2.508 1.00 1.00 H new ATOM 0 HG11 VAL A 700 33.920 -8.965 -2.852 1.00 1.00 H new ATOM 0 HG12 VAL A 700 34.427 -7.447 -2.074 1.00 1.00 H new ATOM 0 HG13 VAL A 700 34.025 -7.467 -3.808 1.00 1.00 H new ATOM 0 HG21 VAL A 700 35.435 -10.106 -4.473 1.00 1.00 H new ATOM 0 HG22 VAL A 700 35.542 -8.608 -5.429 1.00 1.00 H new ATOM 0 HG23 VAL A 700 37.026 -9.403 -4.852 1.00 1.00 H new ATOM 247 N MET A 701 37.165 -6.450 -1.240 1.00 1.00 N ATOM 248 CA MET A 701 37.056 -5.658 -0.033 1.00 1.00 C ATOM 249 C MET A 701 37.546 -4.249 -0.313 1.00 1.00 C ATOM 250 O MET A 701 36.960 -3.276 0.154 1.00 1.00 O ATOM 251 CB MET A 701 37.890 -6.286 1.088 1.00 1.00 C ATOM 252 CG MET A 701 37.718 -5.474 2.374 1.00 1.00 C ATOM 253 SD MET A 701 38.640 -6.267 3.717 1.00 1.00 S ATOM 254 CE MET A 701 40.307 -5.964 3.077 1.00 1.00 C ATOM 0 H MET A 701 37.792 -7.251 -1.168 1.00 1.00 H new ATOM 0 HA MET A 701 36.014 -5.626 0.284 1.00 1.00 H new ATOM 0 HB2 MET A 701 37.578 -7.317 1.253 1.00 1.00 H new ATOM 0 HB3 MET A 701 38.941 -6.313 0.801 1.00 1.00 H new ATOM 0 HG2 MET A 701 38.076 -4.456 2.224 1.00 1.00 H new ATOM 0 HG3 MET A 701 36.662 -5.405 2.635 1.00 1.00 H new ATOM 0 HE1 MET A 701 41.018 -5.958 3.903 1.00 1.00 H new ATOM 0 HE2 MET A 701 40.575 -6.752 2.373 1.00 1.00 H new ATOM 0 HE3 MET A 701 40.332 -5.000 2.569 1.00 1.00 H new ATOM 264 N GLY A 702 38.619 -4.147 -1.093 1.00 1.00 N ATOM 265 CA GLY A 702 39.174 -2.841 -1.436 1.00 1.00 C ATOM 266 C GLY A 702 38.156 -2.019 -2.217 1.00 1.00 C ATOM 267 O GLY A 702 38.012 -0.815 -2.000 1.00 1.00 O ATOM 0 H GLY A 702 39.116 -4.942 -1.495 1.00 1.00 H new ATOM 0 HA2 GLY A 702 39.459 -2.310 -0.528 1.00 1.00 H new ATOM 0 HA3 GLY A 702 40.080 -2.968 -2.029 1.00 1.00 H new ATOM 271 N ALA A 703 37.452 -2.681 -3.128 1.00 1.00 N ATOM 272 CA ALA A 703 36.445 -2.011 -3.940 1.00 1.00 C ATOM 273 C ALA A 703 35.326 -1.467 -3.058 1.00 1.00 C ATOM 274 O ALA A 703 34.770 -0.402 -3.332 1.00 1.00 O ATOM 275 CB ALA A 703 35.863 -2.988 -4.963 1.00 1.00 C ATOM 0 H ALA A 703 37.560 -3.677 -3.322 1.00 1.00 H new ATOM 0 HA ALA A 703 36.919 -1.180 -4.463 1.00 1.00 H new ATOM 0 HB1 ALA A 703 35.111 -2.479 -5.566 1.00 1.00 H new ATOM 0 HB2 ALA A 703 36.660 -3.354 -5.610 1.00 1.00 H new ATOM 0 HB3 ALA A 703 35.403 -3.828 -4.443 1.00 1.00 H new ATOM 281 N ILE A 704 34.991 -2.210 -2.006 1.00 1.00 N ATOM 282 CA ILE A 704 33.923 -1.785 -1.108 1.00 1.00 C ATOM 283 C ILE A 704 34.283 -0.466 -0.424 1.00 1.00 C ATOM 284 O ILE A 704 33.448 0.432 -0.320 1.00 1.00 O ATOM 285 CB ILE A 704 33.674 -2.860 -0.048 1.00 1.00 C ATOM 286 CG1 ILE A 704 33.074 -4.101 -0.717 1.00 1.00 C ATOM 287 CG2 ILE A 704 32.700 -2.324 1.003 1.00 1.00 C ATOM 288 CD1 ILE A 704 33.063 -5.269 0.273 1.00 1.00 C ATOM 0 H ILE A 704 35.435 -3.094 -1.758 1.00 1.00 H new ATOM 0 HA ILE A 704 33.018 -1.638 -1.698 1.00 1.00 H new ATOM 0 HB ILE A 704 34.616 -3.124 0.433 1.00 1.00 H new ATOM 0 HG12 ILE A 704 32.060 -3.889 -1.055 1.00 1.00 H new ATOM 0 HG13 ILE A 704 33.655 -4.366 -1.600 1.00 1.00 H new ATOM 0 HG21 ILE A 704 32.522 -3.089 1.758 1.00 1.00 H new ATOM 0 HG22 ILE A 704 33.126 -1.439 1.476 1.00 1.00 H new ATOM 0 HG23 ILE A 704 31.757 -2.061 0.524 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.635 -6.149 -0.207 1.00 1.00 H new ATOM 0 HD12 ILE A 704 34.083 -5.488 0.589 1.00 1.00 H new ATOM 0 HD13 ILE A 704 32.463 -5.003 1.143 1.00 1.00 H new ATOM 300 N LEU A 705 35.517 -0.343 0.049 1.00 1.00 N ATOM 301 CA LEU A 705 35.930 0.890 0.714 1.00 1.00 C ATOM 302 C LEU A 705 35.890 2.086 -0.239 1.00 1.00 C ATOM 303 O LEU A 705 35.474 3.175 0.147 1.00 1.00 O ATOM 304 CB LEU A 705 37.344 0.756 1.300 1.00 1.00 C ATOM 305 CG LEU A 705 37.299 0.093 2.687 1.00 1.00 C ATOM 306 CD1 LEU A 705 36.827 -1.355 2.573 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.702 0.116 3.298 1.00 1.00 C ATOM 0 H LEU A 705 36.236 -1.063 -0.012 1.00 1.00 H new ATOM 0 HA LEU A 705 35.220 1.064 1.523 1.00 1.00 H new ATOM 0 HB2 LEU A 705 37.966 0.164 0.629 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.806 1.740 1.377 1.00 1.00 H new ATOM 0 HG LEU A 705 36.602 0.643 3.319 1.00 1.00 H new ATOM 0 HD11 LEU A 705 36.801 -1.808 3.564 1.00 1.00 H new ATOM 0 HD12 LEU A 705 35.828 -1.379 2.137 1.00 1.00 H new ATOM 0 HD13 LEU A 705 37.514 -1.913 1.937 1.00 1.00 H new ATOM 0 HD21 LEU A 705 38.678 -0.353 4.282 1.00 1.00 H new ATOM 0 HD22 LEU A 705 39.389 -0.431 2.652 1.00 1.00 H new ATOM 0 HD23 LEU A 705 39.039 1.148 3.396 1.00 1.00 H new ATOM 319 N LEU A 706 36.351 1.893 -1.473 1.00 1.00 N ATOM 320 CA LEU A 706 36.387 2.990 -2.443 1.00 1.00 C ATOM 321 C LEU A 706 34.990 3.529 -2.767 1.00 1.00 C ATOM 322 O LEU A 706 34.796 4.741 -2.843 1.00 1.00 O ATOM 323 CB LEU A 706 37.066 2.504 -3.732 1.00 1.00 C ATOM 324 CG LEU A 706 37.104 3.625 -4.782 1.00 1.00 C ATOM 325 CD1 LEU A 706 37.824 4.850 -4.215 1.00 1.00 C ATOM 326 CD2 LEU A 706 37.858 3.128 -6.018 1.00 1.00 C ATOM 0 H LEU A 706 36.701 1.001 -1.823 1.00 1.00 H new ATOM 0 HA LEU A 706 36.954 3.808 -1.998 1.00 1.00 H new ATOM 0 HB2 LEU A 706 38.080 2.171 -3.511 1.00 1.00 H new ATOM 0 HB3 LEU A 706 36.528 1.644 -4.130 1.00 1.00 H new ATOM 0 HG LEU A 706 36.084 3.901 -5.050 1.00 1.00 H new ATOM 0 HD11 LEU A 706 37.846 5.639 -4.966 1.00 1.00 H new ATOM 0 HD12 LEU A 706 37.295 5.206 -3.331 1.00 1.00 H new ATOM 0 HD13 LEU A 706 38.844 4.579 -3.943 1.00 1.00 H new ATOM 0 HD21 LEU A 706 37.889 3.919 -6.768 1.00 1.00 H new ATOM 0 HD22 LEU A 706 38.875 2.854 -5.738 1.00 1.00 H new ATOM 0 HD23 LEU A 706 37.348 2.257 -6.430 1.00 1.00 H new ATOM 338 N ILE A 707 34.026 2.639 -2.975 1.00 1.00 N ATOM 339 CA ILE A 707 32.673 3.084 -3.312 1.00 1.00 C ATOM 340 C ILE A 707 32.009 3.812 -2.144 1.00 1.00 C ATOM 341 O ILE A 707 31.293 4.786 -2.350 1.00 1.00 O ATOM 342 CB ILE A 707 31.804 1.913 -3.801 1.00 1.00 C ATOM 343 CG1 ILE A 707 30.471 2.453 -4.326 1.00 1.00 C ATOM 344 CG2 ILE A 707 31.543 0.919 -2.672 1.00 1.00 C ATOM 345 CD1 ILE A 707 29.728 1.342 -5.069 1.00 1.00 C ATOM 0 H ILE A 707 34.147 1.628 -2.919 1.00 1.00 H new ATOM 0 HA ILE A 707 32.764 3.797 -4.131 1.00 1.00 H new ATOM 0 HB ILE A 707 32.336 1.396 -4.599 1.00 1.00 H new ATOM 0 HG12 ILE A 707 29.864 2.821 -3.499 1.00 1.00 H new ATOM 0 HG13 ILE A 707 30.646 3.297 -4.993 1.00 1.00 H new ATOM 0 HG21 ILE A 707 30.926 0.100 -3.043 1.00 1.00 H new ATOM 0 HG22 ILE A 707 32.492 0.523 -2.309 1.00 1.00 H new ATOM 0 HG23 ILE A 707 31.024 1.423 -1.856 1.00 1.00 H new ATOM 0 HD11 ILE A 707 28.779 1.726 -5.443 1.00 1.00 H new ATOM 0 HD12 ILE A 707 30.334 0.995 -5.906 1.00 1.00 H new ATOM 0 HD13 ILE A 707 29.540 0.511 -4.388 1.00 1.00 H new ATOM 357 N GLY A 708 32.236 3.336 -0.923 1.00 1.00 N ATOM 358 CA GLY A 708 31.642 3.971 0.254 1.00 1.00 C ATOM 359 C GLY A 708 32.251 5.350 0.482 1.00 1.00 C ATOM 360 O GLY A 708 31.542 6.320 0.734 1.00 1.00 O ATOM 0 H GLY A 708 32.819 2.524 -0.722 1.00 1.00 H new ATOM 0 HA2 GLY A 708 30.564 4.061 0.121 1.00 1.00 H new ATOM 0 HA3 GLY A 708 31.804 3.346 1.132 1.00 1.00 H new ATOM 364 N LEU A 709 33.572 5.418 0.376 1.00 1.00 N ATOM 365 CA LEU A 709 34.317 6.658 0.541 1.00 1.00 C ATOM 366 C LEU A 709 34.033 7.623 -0.601 1.00 1.00 C ATOM 367 O LEU A 709 34.035 8.840 -0.417 1.00 1.00 O ATOM 368 CB LEU A 709 35.823 6.374 0.617 1.00 1.00 C ATOM 369 CG LEU A 709 36.259 6.083 2.067 1.00 1.00 C ATOM 370 CD1 LEU A 709 36.319 7.387 2.870 1.00 1.00 C ATOM 371 CD2 LEU A 709 35.284 5.115 2.752 1.00 1.00 C ATOM 0 H LEU A 709 34.159 4.609 0.172 1.00 1.00 H new ATOM 0 HA LEU A 709 33.993 7.119 1.474 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.068 5.523 -0.018 1.00 1.00 H new ATOM 0 HB3 LEU A 709 36.378 7.229 0.232 1.00 1.00 H new ATOM 0 HG LEU A 709 37.247 5.623 2.034 1.00 1.00 H new ATOM 0 HD11 LEU A 709 36.628 7.171 3.893 1.00 1.00 H new ATOM 0 HD12 LEU A 709 37.038 8.065 2.410 1.00 1.00 H new ATOM 0 HD13 LEU A 709 35.334 7.854 2.880 1.00 1.00 H new ATOM 0 HD21 LEU A 709 35.615 4.927 3.773 1.00 1.00 H new ATOM 0 HD22 LEU A 709 34.287 5.555 2.769 1.00 1.00 H new ATOM 0 HD23 LEU A 709 35.257 4.175 2.201 1.00 1.00 H new ATOM 383 N ALA A 710 33.845 7.070 -1.797 1.00 1.00 N ATOM 384 CA ALA A 710 33.619 7.889 -2.985 1.00 1.00 C ATOM 385 C ALA A 710 32.690 9.074 -2.713 1.00 1.00 C ATOM 386 O ALA A 710 33.098 10.224 -2.872 1.00 1.00 O ATOM 387 CB ALA A 710 33.045 7.032 -4.115 1.00 1.00 C ATOM 0 H ALA A 710 33.845 6.065 -1.969 1.00 1.00 H new ATOM 0 HA ALA A 710 34.587 8.294 -3.280 1.00 1.00 H new ATOM 0 HB1 ALA A 710 32.881 7.653 -4.995 1.00 1.00 H new ATOM 0 HB2 ALA A 710 33.747 6.235 -4.359 1.00 1.00 H new ATOM 0 HB3 ALA A 710 32.098 6.597 -3.796 1.00 1.00 H new ATOM 393 N PRO A 711 31.461 8.838 -2.326 1.00 1.00 N ATOM 394 CA PRO A 711 30.497 9.943 -2.058 1.00 1.00 C ATOM 395 C PRO A 711 30.942 10.857 -0.919 1.00 1.00 C ATOM 396 O PRO A 711 30.711 12.064 -0.965 1.00 1.00 O ATOM 397 CB PRO A 711 29.188 9.225 -1.711 1.00 1.00 C ATOM 398 CG PRO A 711 29.581 7.839 -1.323 1.00 1.00 C ATOM 399 CD PRO A 711 30.859 7.521 -2.095 1.00 1.00 C ATOM 0 HA PRO A 711 30.406 10.606 -2.918 1.00 1.00 H new ATOM 0 HB2 PRO A 711 28.669 9.728 -0.895 1.00 1.00 H new ATOM 0 HB3 PRO A 711 28.508 9.216 -2.563 1.00 1.00 H new ATOM 0 HG2 PRO A 711 29.749 7.770 -0.248 1.00 1.00 H new ATOM 0 HG3 PRO A 711 28.792 7.128 -1.569 1.00 1.00 H new ATOM 0 HD2 PRO A 711 31.522 6.872 -1.522 1.00 1.00 H new ATOM 0 HD3 PRO A 711 30.644 7.009 -3.033 1.00 1.00 H new ATOM 407 N LEU A 712 31.626 10.297 0.077 1.00 1.00 N ATOM 408 CA LEU A 712 32.130 11.111 1.168 1.00 1.00 C ATOM 409 C LEU A 712 33.177 12.066 0.631 1.00 1.00 C ATOM 410 O LEU A 712 33.187 13.248 0.968 1.00 1.00 O ATOM 411 CB LEU A 712 32.734 10.233 2.267 1.00 1.00 C ATOM 412 CG LEU A 712 31.621 9.722 3.186 1.00 1.00 C ATOM 413 CD1 LEU A 712 30.616 8.902 2.378 1.00 1.00 C ATOM 414 CD2 LEU A 712 32.230 8.843 4.281 1.00 1.00 C ATOM 0 H LEU A 712 31.838 9.302 0.147 1.00 1.00 H new ATOM 0 HA LEU A 712 31.304 11.675 1.602 1.00 1.00 H new ATOM 0 HB2 LEU A 712 33.267 9.392 1.823 1.00 1.00 H new ATOM 0 HB3 LEU A 712 33.462 10.804 2.843 1.00 1.00 H new ATOM 0 HG LEU A 712 31.110 10.572 3.638 1.00 1.00 H new ATOM 0 HD11 LEU A 712 29.827 8.541 3.038 1.00 1.00 H new ATOM 0 HD12 LEU A 712 30.180 9.527 1.598 1.00 1.00 H new ATOM 0 HD13 LEU A 712 31.123 8.052 1.921 1.00 1.00 H new ATOM 0 HD21 LEU A 712 31.439 8.478 4.936 1.00 1.00 H new ATOM 0 HD22 LEU A 712 32.743 7.996 3.825 1.00 1.00 H new ATOM 0 HD23 LEU A 712 32.942 9.428 4.863 1.00 1.00 H new ATOM 426 N LEU A 713 34.049 11.548 -0.230 1.00 1.00 N ATOM 427 CA LEU A 713 35.082 12.374 -0.825 1.00 1.00 C ATOM 428 C LEU A 713 34.454 13.441 -1.706 1.00 1.00 C ATOM 429 O LEU A 713 34.836 14.607 -1.652 1.00 1.00 O ATOM 430 CB LEU A 713 36.029 11.510 -1.660 1.00 1.00 C ATOM 431 CG LEU A 713 36.854 10.605 -0.737 1.00 1.00 C ATOM 432 CD1 LEU A 713 37.634 9.594 -1.579 1.00 1.00 C ATOM 433 CD2 LEU A 713 37.836 11.442 0.095 1.00 1.00 C ATOM 0 H LEU A 713 34.058 10.572 -0.525 1.00 1.00 H new ATOM 0 HA LEU A 713 35.647 12.856 -0.027 1.00 1.00 H new ATOM 0 HB2 LEU A 713 35.458 10.904 -2.364 1.00 1.00 H new ATOM 0 HB3 LEU A 713 36.691 12.145 -2.249 1.00 1.00 H new ATOM 0 HG LEU A 713 36.178 10.080 -0.062 1.00 1.00 H new ATOM 0 HD11 LEU A 713 38.221 8.950 -0.924 1.00 1.00 H new ATOM 0 HD12 LEU A 713 36.937 8.986 -2.156 1.00 1.00 H new ATOM 0 HD13 LEU A 713 38.301 10.124 -2.259 1.00 1.00 H new ATOM 0 HD21 LEU A 713 38.414 10.785 0.745 1.00 1.00 H new ATOM 0 HD22 LEU A 713 38.511 11.979 -0.571 1.00 1.00 H new ATOM 0 HD23 LEU A 713 37.281 12.157 0.703 1.00 1.00 H new ATOM 445 N ILE A 714 33.468 13.038 -2.506 1.00 1.00 N ATOM 446 CA ILE A 714 32.788 13.985 -3.377 1.00 1.00 C ATOM 447 C ILE A 714 32.044 15.009 -2.537 1.00 1.00 C ATOM 448 O ILE A 714 32.114 16.208 -2.799 1.00 1.00 O ATOM 449 CB ILE A 714 31.799 13.253 -4.289 1.00 1.00 C ATOM 450 CG1 ILE A 714 32.558 12.359 -5.290 1.00 1.00 C ATOM 451 CG2 ILE A 714 30.928 14.266 -5.038 1.00 1.00 C ATOM 452 CD1 ILE A 714 33.492 13.186 -6.190 1.00 1.00 C ATOM 0 H ILE A 714 33.129 12.078 -2.567 1.00 1.00 H new ATOM 0 HA ILE A 714 33.531 14.490 -3.995 1.00 1.00 H new ATOM 0 HB ILE A 714 31.156 12.621 -3.676 1.00 1.00 H new ATOM 0 HG12 ILE A 714 33.140 11.615 -4.746 1.00 1.00 H new ATOM 0 HG13 ILE A 714 31.843 11.815 -5.908 1.00 1.00 H new ATOM 0 HG21 ILE A 714 30.228 13.736 -5.684 1.00 1.00 H new ATOM 0 HG22 ILE A 714 30.373 14.870 -4.320 1.00 1.00 H new ATOM 0 HG23 ILE A 714 31.562 14.913 -5.644 1.00 1.00 H new ATOM 0 HD11 ILE A 714 34.011 12.523 -6.883 1.00 1.00 H new ATOM 0 HD12 ILE A 714 32.906 13.912 -6.753 1.00 1.00 H new ATOM 0 HD13 ILE A 714 34.223 13.709 -5.573 1.00 1.00 H new ATOM 464 N TRP A 715 31.348 14.531 -1.509 1.00 1.00 N ATOM 465 CA TRP A 715 30.613 15.417 -0.622 1.00 1.00 C ATOM 466 C TRP A 715 31.592 16.299 0.137 1.00 1.00 C ATOM 467 O TRP A 715 31.412 17.510 0.229 1.00 1.00 O ATOM 468 CB TRP A 715 29.780 14.580 0.353 1.00 1.00 C ATOM 469 CG TRP A 715 29.005 15.468 1.274 1.00 1.00 C ATOM 470 CD1 TRP A 715 27.852 16.100 0.955 1.00 1.00 C ATOM 471 CD2 TRP A 715 29.287 15.809 2.663 1.00 1.00 C ATOM 472 NE1 TRP A 715 27.416 16.817 2.056 1.00 1.00 N ATOM 473 CE2 TRP A 715 28.265 16.668 3.134 1.00 1.00 C ATOM 474 CE3 TRP A 715 30.323 15.464 3.550 1.00 1.00 C ATOM 475 CZ2 TRP A 715 28.269 17.164 4.438 1.00 1.00 C ATOM 476 CZ3 TRP A 715 30.330 15.962 4.864 1.00 1.00 C ATOM 477 CH2 TRP A 715 29.305 16.810 5.306 1.00 1.00 C ATOM 0 H TRP A 715 31.280 13.541 -1.274 1.00 1.00 H new ATOM 0 HA TRP A 715 29.944 16.053 -1.202 1.00 1.00 H new ATOM 0 HB2 TRP A 715 29.097 13.937 -0.202 1.00 1.00 H new ATOM 0 HB3 TRP A 715 30.433 13.927 0.932 1.00 1.00 H new ATOM 0 HD1 TRP A 715 27.353 16.053 -0.002 1.00 1.00 H new ATOM 0 HE1 TRP A 715 26.570 17.386 2.069 1.00 1.00 H new ATOM 0 HE3 TRP A 715 31.118 14.812 3.219 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 27.477 17.817 4.774 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 31.130 15.690 5.537 1.00 1.00 H new ATOM 0 HH2 TRP A 715 29.316 17.190 6.317 1.00 1.00 H new ATOM 488 N ALA A 716 32.634 15.677 0.679 1.00 1.00 N ATOM 489 CA ALA A 716 33.633 16.414 1.431 1.00 1.00 C ATOM 490 C ALA A 716 34.290 17.462 0.547 1.00 1.00 C ATOM 491 O ALA A 716 34.503 18.591 0.973 1.00 1.00 O ATOM 492 CB ALA A 716 34.697 15.455 1.968 1.00 1.00 C ATOM 0 H ALA A 716 32.805 14.674 0.611 1.00 1.00 H new ATOM 0 HA ALA A 716 33.142 16.912 2.267 1.00 1.00 H new ATOM 0 HB1 ALA A 716 35.442 16.017 2.531 1.00 1.00 H new ATOM 0 HB2 ALA A 716 34.227 14.719 2.621 1.00 1.00 H new ATOM 0 HB3 ALA A 716 35.180 14.944 1.135 1.00 1.00 H new ATOM 498 N LEU A 717 34.599 17.091 -0.692 1.00 1.00 N ATOM 499 CA LEU A 717 35.219 18.025 -1.612 1.00 1.00 C ATOM 500 C LEU A 717 34.286 19.189 -1.886 1.00 1.00 C ATOM 501 O LEU A 717 34.713 20.335 -1.886 1.00 1.00 O ATOM 502 CB LEU A 717 35.575 17.324 -2.928 1.00 1.00 C ATOM 503 CG LEU A 717 36.863 16.513 -2.751 1.00 1.00 C ATOM 504 CD1 LEU A 717 37.071 15.627 -3.977 1.00 1.00 C ATOM 505 CD2 LEU A 717 38.070 17.452 -2.599 1.00 1.00 C ATOM 0 H LEU A 717 34.431 16.160 -1.074 1.00 1.00 H new ATOM 0 HA LEU A 717 36.134 18.402 -1.155 1.00 1.00 H new ATOM 0 HB2 LEU A 717 34.760 16.668 -3.233 1.00 1.00 H new ATOM 0 HB3 LEU A 717 35.704 18.061 -3.720 1.00 1.00 H new ATOM 0 HG LEU A 717 36.774 15.900 -1.854 1.00 1.00 H new ATOM 0 HD11 LEU A 717 37.986 15.048 -3.856 1.00 1.00 H new ATOM 0 HD12 LEU A 717 36.224 14.949 -4.084 1.00 1.00 H new ATOM 0 HD13 LEU A 717 37.151 16.251 -4.867 1.00 1.00 H new ATOM 0 HD21 LEU A 717 38.977 16.861 -2.474 1.00 1.00 H new ATOM 0 HD22 LEU A 717 38.162 18.074 -3.490 1.00 1.00 H new ATOM 0 HD23 LEU A 717 37.928 18.088 -1.725 1.00 1.00 H new ATOM 517 N LEU A 718 33.005 18.903 -2.093 1.00 1.00 N ATOM 518 CA LEU A 718 32.055 19.976 -2.334 1.00 1.00 C ATOM 519 C LEU A 718 31.959 20.855 -1.100 1.00 1.00 C ATOM 520 O LEU A 718 32.002 22.078 -1.190 1.00 1.00 O ATOM 521 CB LEU A 718 30.676 19.406 -2.679 1.00 1.00 C ATOM 522 CG LEU A 718 30.718 18.750 -4.068 1.00 1.00 C ATOM 523 CD1 LEU A 718 29.417 17.979 -4.303 1.00 1.00 C ATOM 524 CD2 LEU A 718 30.880 19.818 -5.160 1.00 1.00 C ATOM 0 H LEU A 718 32.611 17.962 -2.099 1.00 1.00 H new ATOM 0 HA LEU A 718 32.402 20.572 -3.178 1.00 1.00 H new ATOM 0 HB2 LEU A 718 30.377 18.673 -1.929 1.00 1.00 H new ATOM 0 HB3 LEU A 718 29.930 20.200 -2.664 1.00 1.00 H new ATOM 0 HG LEU A 718 31.568 18.069 -4.111 1.00 1.00 H new ATOM 0 HD11 LEU A 718 29.443 17.512 -5.288 1.00 1.00 H new ATOM 0 HD12 LEU A 718 29.307 17.209 -3.539 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.572 18.666 -4.250 1.00 1.00 H new ATOM 0 HD21 LEU A 718 30.908 19.337 -6.138 1.00 1.00 H new ATOM 0 HD22 LEU A 718 30.039 20.510 -5.120 1.00 1.00 H new ATOM 0 HD23 LEU A 718 31.808 20.366 -4.998 1.00 1.00 H new ATOM 536 N ILE A 719 31.867 20.213 0.062 1.00 1.00 N ATOM 537 CA ILE A 719 31.804 20.935 1.319 1.00 1.00 C ATOM 538 C ILE A 719 33.114 21.649 1.561 1.00 1.00 C ATOM 539 O ILE A 719 33.140 22.831 1.907 1.00 1.00 O ATOM 540 CB ILE A 719 31.508 19.973 2.481 1.00 1.00 C ATOM 541 CG1 ILE A 719 30.077 19.411 2.347 1.00 1.00 C ATOM 542 CG2 ILE A 719 31.672 20.695 3.822 1.00 1.00 C ATOM 543 CD1 ILE A 719 29.018 20.528 2.412 1.00 1.00 C ATOM 0 H ILE A 719 31.835 19.198 0.154 1.00 1.00 H new ATOM 0 HA ILE A 719 30.998 21.666 1.263 1.00 1.00 H new ATOM 0 HB ILE A 719 32.217 19.146 2.444 1.00 1.00 H new ATOM 0 HG12 ILE A 719 29.983 18.875 1.402 1.00 1.00 H new ATOM 0 HG13 ILE A 719 29.894 18.689 3.143 1.00 1.00 H new ATOM 0 HG21 ILE A 719 31.459 20.002 4.636 1.00 1.00 H new ATOM 0 HG22 ILE A 719 32.694 21.062 3.915 1.00 1.00 H new ATOM 0 HG23 ILE A 719 30.979 21.535 3.870 1.00 1.00 H new ATOM 0 HD11 ILE A 719 28.024 20.093 2.314 1.00 1.00 H new ATOM 0 HD12 ILE A 719 29.095 21.047 3.368 1.00 1.00 H new ATOM 0 HD13 ILE A 719 29.186 21.236 1.600 1.00 1.00 H new ATOM 555 N THR A 720 34.211 20.937 1.335 1.00 1.00 N ATOM 556 CA THR A 720 35.522 21.541 1.499 1.00 1.00 C ATOM 557 C THR A 720 35.684 22.656 0.477 1.00 1.00 C ATOM 558 O THR A 720 36.149 23.749 0.797 1.00 1.00 O ATOM 559 CB THR A 720 36.641 20.507 1.322 1.00 1.00 C ATOM 560 OG1 THR A 720 36.368 19.361 2.118 1.00 1.00 O ATOM 561 CG2 THR A 720 37.982 21.116 1.736 1.00 1.00 C ATOM 0 H THR A 720 34.219 19.960 1.043 1.00 1.00 H new ATOM 0 HA THR A 720 35.597 21.942 2.510 1.00 1.00 H new ATOM 0 HB THR A 720 36.691 20.212 0.274 1.00 1.00 H new ATOM 0 HG1 THR A 720 35.570 18.907 1.775 1.00 1.00 H new ATOM 0 HG21 THR A 720 38.772 20.377 1.608 1.00 1.00 H new ATOM 0 HG22 THR A 720 38.194 21.986 1.114 1.00 1.00 H new ATOM 0 HG23 THR A 720 37.936 21.420 2.782 1.00 1.00 H new ATOM 569 N ILE A 721 35.275 22.373 -0.764 1.00 1.00 N ATOM 570 CA ILE A 721 35.371 23.379 -1.831 1.00 1.00 C ATOM 571 C ILE A 721 34.464 24.575 -1.534 1.00 1.00 C ATOM 572 O ILE A 721 34.835 25.740 -1.721 1.00 1.00 O ATOM 573 CB ILE A 721 34.995 22.762 -3.185 1.00 1.00 C ATOM 574 CG1 ILE A 721 36.105 21.804 -3.653 1.00 1.00 C ATOM 575 CG2 ILE A 721 34.809 23.873 -4.210 1.00 1.00 C ATOM 576 CD1 ILE A 721 37.174 22.581 -4.435 1.00 1.00 C ATOM 0 H ILE A 721 34.882 21.477 -1.052 1.00 1.00 H new ATOM 0 HA ILE A 721 36.403 23.727 -1.874 1.00 1.00 H new ATOM 0 HB ILE A 721 34.066 22.202 -3.081 1.00 1.00 H new ATOM 0 HG12 ILE A 721 36.558 21.311 -2.793 1.00 1.00 H new ATOM 0 HG13 ILE A 721 35.680 21.021 -4.281 1.00 1.00 H new ATOM 0 HG21 ILE A 721 34.542 23.438 -5.173 1.00 1.00 H new ATOM 0 HG22 ILE A 721 34.014 24.542 -3.881 1.00 1.00 H new ATOM 0 HG23 ILE A 721 35.738 24.435 -4.310 1.00 1.00 H new ATOM 0 HD11 ILE A 721 37.956 21.895 -4.762 1.00 1.00 H new ATOM 0 HD12 ILE A 721 36.717 23.053 -5.305 1.00 1.00 H new ATOM 0 HD13 ILE A 721 37.609 23.347 -3.793 1.00 1.00 H new ATOM 588 N HIS A 722 33.261 24.264 -1.062 1.00 1.00 N ATOM 589 CA HIS A 722 32.296 25.319 -0.735 1.00 1.00 C ATOM 590 C HIS A 722 32.855 26.239 0.384 1.00 1.00 C ATOM 591 O HIS A 722 32.534 27.436 0.454 1.00 1.00 O ATOM 592 CB HIS A 722 30.974 24.708 -0.278 1.00 1.00 C ATOM 593 CG HIS A 722 30.089 24.514 -1.466 1.00 1.00 C ATOM 594 ND1 HIS A 722 30.117 23.348 -2.218 1.00 1.00 N ATOM 595 CD2 HIS A 722 29.124 25.310 -2.026 1.00 1.00 C ATOM 596 CE1 HIS A 722 29.196 23.476 -3.193 1.00 1.00 C ATOM 597 NE2 HIS A 722 28.568 24.662 -3.127 1.00 1.00 N ATOM 0 H HIS A 722 32.931 23.313 -0.898 1.00 1.00 H new ATOM 0 HA HIS A 722 32.125 25.913 -1.633 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.152 23.754 0.218 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.490 25.360 0.449 1.00 1.00 H new ATOM 0 HD1 HIS A 722 30.723 22.543 -2.061 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.839 26.289 -1.669 1.00 1.00 H new ATOM 0 HE1 HIS A 722 28.988 22.719 -3.935 1.00 1.00 H new