USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=3 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 -11:sc= -0.168 USER MOD Single : A 701 MET CE :methyl 178:sc= 0 (180deg=-0.00318) USER MOD Single : A 720 THR OG1 : rot 78:sc= 1.07 USER MOD Single : A 722 HIS : no HD1:sc= -3.76! C(o=-3.8!,f=-9.6!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 41.389 -15.559 -2.726 1.00 1.00 N ATOM 132 CA LEU A 694 41.715 -14.640 -1.656 1.00 1.00 C ATOM 133 C LEU A 694 42.147 -13.306 -2.257 1.00 1.00 C ATOM 134 O LEU A 694 41.854 -12.239 -1.721 1.00 1.00 O ATOM 135 CB LEU A 694 42.853 -15.198 -0.794 1.00 1.00 C ATOM 136 CG LEU A 694 42.379 -16.422 -0.010 1.00 1.00 C ATOM 137 CD1 LEU A 694 43.568 -17.061 0.718 1.00 1.00 C ATOM 138 CD2 LEU A 694 41.317 -16.016 1.010 1.00 1.00 C ATOM 0 HA LEU A 694 40.835 -14.503 -1.028 1.00 1.00 H new ATOM 0 HB2 LEU A 694 43.698 -15.469 -1.427 1.00 1.00 H new ATOM 0 HB3 LEU A 694 43.205 -14.431 -0.104 1.00 1.00 H new ATOM 0 HG LEU A 694 41.948 -17.141 -0.707 1.00 1.00 H new ATOM 0 HD11 LEU A 694 43.227 -17.933 1.276 1.00 1.00 H new ATOM 0 HD12 LEU A 694 44.319 -17.367 -0.010 1.00 1.00 H new ATOM 0 HD13 LEU A 694 44.004 -16.338 1.407 1.00 1.00 H new ATOM 0 HD21 LEU A 694 40.987 -16.896 1.562 1.00 1.00 H new ATOM 0 HD22 LEU A 694 41.738 -15.289 1.704 1.00 1.00 H new ATOM 0 HD23 LEU A 694 40.466 -15.573 0.493 1.00 1.00 H new ATOM 150 N VAL A 695 42.863 -13.367 -3.378 1.00 1.00 N ATOM 151 CA VAL A 695 43.322 -12.137 -4.031 1.00 1.00 C ATOM 152 C VAL A 695 42.123 -11.361 -4.539 1.00 1.00 C ATOM 153 O VAL A 695 42.006 -10.149 -4.348 1.00 1.00 O ATOM 154 CB VAL A 695 44.266 -12.464 -5.188 1.00 1.00 C ATOM 155 CG1 VAL A 695 44.581 -11.188 -5.969 1.00 1.00 C ATOM 156 CG2 VAL A 695 45.566 -13.045 -4.629 1.00 1.00 C ATOM 0 H VAL A 695 43.134 -14.232 -3.846 1.00 1.00 H new ATOM 0 HA VAL A 695 43.867 -11.531 -3.307 1.00 1.00 H new ATOM 0 HB VAL A 695 43.791 -13.188 -5.850 1.00 1.00 H new ATOM 0 HG11 VAL A 695 45.254 -11.423 -6.794 1.00 1.00 H new ATOM 0 HG12 VAL A 695 43.657 -10.766 -6.364 1.00 1.00 H new ATOM 0 HG13 VAL A 695 45.057 -10.464 -5.307 1.00 1.00 H new ATOM 0 HG21 VAL A 695 46.243 -13.280 -5.451 1.00 1.00 H new ATOM 0 HG22 VAL A 695 46.036 -12.316 -3.969 1.00 1.00 H new ATOM 0 HG23 VAL A 695 45.347 -13.954 -4.068 1.00 1.00 H new ATOM 166 N VAL A 696 41.218 -12.093 -5.166 1.00 1.00 N ATOM 167 CA VAL A 696 40.003 -11.504 -5.690 1.00 1.00 C ATOM 168 C VAL A 696 39.179 -10.948 -4.538 1.00 1.00 C ATOM 169 O VAL A 696 38.620 -9.855 -4.627 1.00 1.00 O ATOM 170 CB VAL A 696 39.193 -12.557 -6.452 1.00 1.00 C ATOM 171 CG1 VAL A 696 37.838 -11.970 -6.843 1.00 1.00 C ATOM 172 CG2 VAL A 696 39.952 -12.967 -7.716 1.00 1.00 C ATOM 0 H VAL A 696 41.304 -13.097 -5.323 1.00 1.00 H new ATOM 0 HA VAL A 696 40.259 -10.698 -6.377 1.00 1.00 H new ATOM 0 HB VAL A 696 39.043 -13.430 -5.817 1.00 1.00 H new ATOM 0 HG11 VAL A 696 37.260 -12.718 -7.386 1.00 1.00 H new ATOM 0 HG12 VAL A 696 37.296 -11.675 -5.944 1.00 1.00 H new ATOM 0 HG13 VAL A 696 37.989 -11.097 -7.479 1.00 1.00 H new ATOM 0 HG21 VAL A 696 39.376 -13.716 -8.259 1.00 1.00 H new ATOM 0 HG22 VAL A 696 40.100 -12.093 -8.351 1.00 1.00 H new ATOM 0 HG23 VAL A 696 40.921 -13.384 -7.440 1.00 1.00 H new ATOM 182 N LEU A 697 39.089 -11.713 -3.454 1.00 1.00 N ATOM 183 CA LEU A 697 38.306 -11.285 -2.298 1.00 1.00 C ATOM 184 C LEU A 697 38.862 -9.997 -1.685 1.00 1.00 C ATOM 185 O LEU A 697 38.099 -9.096 -1.335 1.00 1.00 O ATOM 186 CB LEU A 697 38.298 -12.401 -1.242 1.00 1.00 C ATOM 187 CG LEU A 697 37.498 -11.974 -0.004 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.065 -11.611 -0.406 1.00 1.00 C ATOM 189 CD2 LEU A 697 37.465 -13.133 0.995 1.00 1.00 C ATOM 0 H LEU A 697 39.542 -12.621 -3.351 1.00 1.00 H new ATOM 0 HA LEU A 697 37.289 -11.082 -2.635 1.00 1.00 H new ATOM 0 HB2 LEU A 697 37.864 -13.306 -1.666 1.00 1.00 H new ATOM 0 HB3 LEU A 697 39.321 -12.643 -0.954 1.00 1.00 H new ATOM 0 HG LEU A 697 37.973 -11.104 0.450 1.00 1.00 H new ATOM 0 HD11 LEU A 697 35.504 -11.309 0.479 1.00 1.00 H new ATOM 0 HD12 LEU A 697 36.085 -10.789 -1.121 1.00 1.00 H new ATOM 0 HD13 LEU A 697 35.585 -12.477 -0.862 1.00 1.00 H new ATOM 0 HD21 LEU A 697 36.898 -12.837 1.878 1.00 1.00 H new ATOM 0 HD22 LEU A 697 36.990 -13.999 0.533 1.00 1.00 H new ATOM 0 HD23 LEU A 697 38.483 -13.390 1.287 1.00 1.00 H new ATOM 201 N LEU A 698 40.182 -9.905 -1.556 1.00 1.00 N ATOM 202 CA LEU A 698 40.800 -8.711 -0.984 1.00 1.00 C ATOM 203 C LEU A 698 40.530 -7.518 -1.877 1.00 1.00 C ATOM 204 O LEU A 698 40.183 -6.437 -1.406 1.00 1.00 O ATOM 205 CB LEU A 698 42.311 -8.915 -0.829 1.00 1.00 C ATOM 206 CG LEU A 698 42.590 -9.934 0.285 1.00 1.00 C ATOM 207 CD1 LEU A 698 44.072 -10.308 0.273 1.00 1.00 C ATOM 208 CD2 LEU A 698 42.232 -9.339 1.651 1.00 1.00 C ATOM 0 H LEU A 698 40.839 -10.633 -1.836 1.00 1.00 H new ATOM 0 HA LEU A 698 40.370 -8.529 0.001 1.00 1.00 H new ATOM 0 HB2 LEU A 698 42.738 -9.265 -1.769 1.00 1.00 H new ATOM 0 HB3 LEU A 698 42.793 -7.966 -0.594 1.00 1.00 H new ATOM 0 HG LEU A 698 41.981 -10.821 0.111 1.00 1.00 H new ATOM 0 HD11 LEU A 698 44.271 -11.031 1.064 1.00 1.00 H new ATOM 0 HD12 LEU A 698 44.329 -10.745 -0.692 1.00 1.00 H new ATOM 0 HD13 LEU A 698 44.674 -9.415 0.439 1.00 1.00 H new ATOM 0 HD21 LEU A 698 42.435 -10.072 2.432 1.00 1.00 H new ATOM 0 HD22 LEU A 698 42.832 -8.446 1.827 1.00 1.00 H new ATOM 0 HD23 LEU A 698 41.175 -9.075 1.667 1.00 1.00 H new ATOM 220 N SER A 699 40.668 -7.736 -3.175 1.00 1.00 N ATOM 221 CA SER A 699 40.420 -6.692 -4.146 1.00 1.00 C ATOM 222 C SER A 699 38.961 -6.270 -4.090 1.00 1.00 C ATOM 223 O SER A 699 38.636 -5.094 -4.266 1.00 1.00 O ATOM 224 CB SER A 699 40.772 -7.208 -5.540 1.00 1.00 C ATOM 225 OG SER A 699 39.997 -8.367 -5.810 1.00 1.00 O ATOM 0 H SER A 699 40.951 -8.630 -3.577 1.00 1.00 H new ATOM 0 HA SER A 699 41.040 -5.824 -3.919 1.00 1.00 H new ATOM 0 HB2 SER A 699 40.574 -6.440 -6.287 1.00 1.00 H new ATOM 0 HB3 SER A 699 41.835 -7.443 -5.598 1.00 1.00 H new ATOM 0 HG SER A 699 39.556 -8.665 -4.987 1.00 1.00 H new ATOM 231 N VAL A 700 38.086 -7.234 -3.819 1.00 1.00 N ATOM 232 CA VAL A 700 36.661 -6.945 -3.716 1.00 1.00 C ATOM 233 C VAL A 700 36.424 -6.046 -2.520 1.00 1.00 C ATOM 234 O VAL A 700 35.696 -5.056 -2.594 1.00 1.00 O ATOM 235 CB VAL A 700 35.858 -8.239 -3.567 1.00 1.00 C ATOM 236 CG1 VAL A 700 34.398 -7.898 -3.262 1.00 1.00 C ATOM 237 CG2 VAL A 700 35.941 -9.034 -4.873 1.00 1.00 C ATOM 0 H VAL A 700 38.336 -8.211 -3.668 1.00 1.00 H new ATOM 0 HA VAL A 700 36.331 -6.443 -4.625 1.00 1.00 H new ATOM 0 HB VAL A 700 36.266 -8.836 -2.751 1.00 1.00 H new ATOM 0 HG11 VAL A 700 33.824 -8.818 -3.155 1.00 1.00 H new ATOM 0 HG12 VAL A 700 34.344 -7.327 -2.335 1.00 1.00 H new ATOM 0 HG13 VAL A 700 33.985 -7.305 -4.078 1.00 1.00 H new ATOM 0 HG21 VAL A 700 35.371 -9.958 -4.774 1.00 1.00 H new ATOM 0 HG22 VAL A 700 35.529 -8.439 -5.688 1.00 1.00 H new ATOM 0 HG23 VAL A 700 36.983 -9.272 -5.088 1.00 1.00 H new ATOM 247 N MET A 701 37.060 -6.402 -1.414 1.00 1.00 N ATOM 248 CA MET A 701 36.938 -5.630 -0.195 1.00 1.00 C ATOM 249 C MET A 701 37.470 -4.229 -0.432 1.00 1.00 C ATOM 250 O MET A 701 36.898 -3.247 0.039 1.00 1.00 O ATOM 251 CB MET A 701 37.721 -6.305 0.935 1.00 1.00 C ATOM 252 CG MET A 701 37.535 -5.520 2.237 1.00 1.00 C ATOM 253 SD MET A 701 38.421 -6.357 3.575 1.00 1.00 S ATOM 254 CE MET A 701 40.038 -5.597 3.285 1.00 1.00 C ATOM 0 H MET A 701 37.664 -7.220 -1.339 1.00 1.00 H new ATOM 0 HA MET A 701 35.888 -5.574 0.094 1.00 1.00 H new ATOM 0 HB2 MET A 701 37.377 -7.331 1.066 1.00 1.00 H new ATOM 0 HB3 MET A 701 38.779 -6.354 0.677 1.00 1.00 H new ATOM 0 HG2 MET A 701 37.909 -4.503 2.118 1.00 1.00 H new ATOM 0 HG3 MET A 701 36.475 -5.443 2.480 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.746 -5.950 4.035 1.00 1.00 H new ATOM 0 HE2 MET A 701 40.395 -5.869 2.292 1.00 1.00 H new ATOM 0 HE3 MET A 701 39.948 -4.513 3.353 1.00 1.00 H new ATOM 264 N GLY A 702 38.566 -4.137 -1.174 1.00 1.00 N ATOM 265 CA GLY A 702 39.153 -2.837 -1.467 1.00 1.00 C ATOM 266 C GLY A 702 38.195 -1.981 -2.287 1.00 1.00 C ATOM 267 O GLY A 702 38.050 -0.786 -2.035 1.00 1.00 O ATOM 0 H GLY A 702 39.059 -4.933 -1.578 1.00 1.00 H new ATOM 0 HA2 GLY A 702 39.398 -2.326 -0.536 1.00 1.00 H new ATOM 0 HA3 GLY A 702 40.087 -2.970 -2.013 1.00 1.00 H new ATOM 271 N ALA A 703 37.550 -2.601 -3.274 1.00 1.00 N ATOM 272 CA ALA A 703 36.615 -1.879 -4.133 1.00 1.00 C ATOM 273 C ALA A 703 35.444 -1.339 -3.309 1.00 1.00 C ATOM 274 O ALA A 703 34.948 -0.241 -3.533 1.00 1.00 O ATOM 275 CB ALA A 703 36.070 -2.817 -5.209 1.00 1.00 C ATOM 0 H ALA A 703 37.656 -3.591 -3.497 1.00 1.00 H new ATOM 0 HA ALA A 703 37.145 -1.048 -4.598 1.00 1.00 H new ATOM 0 HB1 ALA A 703 35.373 -2.273 -5.847 1.00 1.00 H new ATOM 0 HB2 ALA A 703 36.894 -3.196 -5.813 1.00 1.00 H new ATOM 0 HB3 ALA A 703 35.553 -3.652 -4.736 1.00 1.00 H new ATOM 281 N ILE A 704 34.983 -2.132 -2.357 1.00 1.00 N ATOM 282 CA ILE A 704 33.840 -1.696 -1.529 1.00 1.00 C ATOM 283 C ILE A 704 34.219 -0.454 -0.733 1.00 1.00 C ATOM 284 O ILE A 704 33.440 0.497 -0.637 1.00 1.00 O ATOM 285 CB ILE A 704 33.387 -2.799 -0.580 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.790 -3.960 -1.385 1.00 1.00 C ATOM 287 CG2 ILE A 704 32.321 -2.239 0.367 1.00 1.00 C ATOM 288 CD1 ILE A 704 32.599 -5.180 -0.470 1.00 1.00 C ATOM 0 H ILE A 704 35.358 -3.054 -2.132 1.00 1.00 H new ATOM 0 HA ILE A 704 33.011 -1.463 -2.197 1.00 1.00 H new ATOM 0 HB ILE A 704 34.241 -3.159 -0.006 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.834 -3.663 -1.816 1.00 1.00 H new ATOM 0 HG13 ILE A 704 33.448 -4.216 -2.216 1.00 1.00 H new ATOM 0 HG21 ILE A 704 31.992 -3.023 1.049 1.00 1.00 H new ATOM 0 HG22 ILE A 704 32.741 -1.412 0.940 1.00 1.00 H new ATOM 0 HG23 ILE A 704 31.470 -1.882 -0.213 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.175 -6.003 -1.045 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.563 -5.482 -0.061 1.00 1.00 H new ATOM 0 HD13 ILE A 704 31.924 -4.921 0.345 1.00 1.00 H new ATOM 300 N LEU A 705 35.415 -0.463 -0.157 1.00 1.00 N ATOM 301 CA LEU A 705 35.861 0.671 0.640 1.00 1.00 C ATOM 302 C LEU A 705 35.950 1.942 -0.216 1.00 1.00 C ATOM 303 O LEU A 705 35.525 3.013 0.214 1.00 1.00 O ATOM 304 CB LEU A 705 37.238 0.355 1.256 1.00 1.00 C ATOM 305 CG LEU A 705 37.745 1.533 2.095 1.00 1.00 C ATOM 306 CD1 LEU A 705 36.738 1.865 3.192 1.00 1.00 C ATOM 307 CD2 LEU A 705 39.084 1.159 2.739 1.00 1.00 C ATOM 0 H LEU A 705 36.084 -1.230 -0.225 1.00 1.00 H new ATOM 0 HA LEU A 705 35.135 0.846 1.434 1.00 1.00 H new ATOM 0 HB2 LEU A 705 37.166 -0.536 1.879 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.953 0.133 0.464 1.00 1.00 H new ATOM 0 HG LEU A 705 37.873 2.401 1.449 1.00 1.00 H new ATOM 0 HD11 LEU A 705 37.107 2.703 3.783 1.00 1.00 H new ATOM 0 HD12 LEU A 705 35.783 2.132 2.740 1.00 1.00 H new ATOM 0 HD13 LEU A 705 36.604 0.997 3.838 1.00 1.00 H new ATOM 0 HD21 LEU A 705 39.447 1.996 3.336 1.00 1.00 H new ATOM 0 HD22 LEU A 705 38.949 0.287 3.379 1.00 1.00 H new ATOM 0 HD23 LEU A 705 39.810 0.928 1.960 1.00 1.00 H new ATOM 319 N LEU A 706 36.504 1.821 -1.421 1.00 1.00 N ATOM 320 CA LEU A 706 36.639 2.977 -2.313 1.00 1.00 C ATOM 321 C LEU A 706 35.268 3.532 -2.683 1.00 1.00 C ATOM 322 O LEU A 706 35.074 4.743 -2.724 1.00 1.00 O ATOM 323 CB LEU A 706 37.384 2.573 -3.587 1.00 1.00 C ATOM 324 CG LEU A 706 38.848 2.272 -3.257 1.00 1.00 C ATOM 325 CD1 LEU A 706 39.525 1.668 -4.486 1.00 1.00 C ATOM 326 CD2 LEU A 706 39.582 3.557 -2.850 1.00 1.00 C ATOM 0 H LEU A 706 36.864 0.946 -1.801 1.00 1.00 H new ATOM 0 HA LEU A 706 37.204 3.748 -1.790 1.00 1.00 H new ATOM 0 HB2 LEU A 706 36.914 1.696 -4.032 1.00 1.00 H new ATOM 0 HB3 LEU A 706 37.325 3.374 -4.324 1.00 1.00 H new ATOM 0 HG LEU A 706 38.887 1.569 -2.425 1.00 1.00 H new ATOM 0 HD11 LEU A 706 40.568 1.451 -4.257 1.00 1.00 H new ATOM 0 HD12 LEU A 706 39.016 0.746 -4.765 1.00 1.00 H new ATOM 0 HD13 LEU A 706 39.475 2.375 -5.314 1.00 1.00 H new ATOM 0 HD21 LEU A 706 40.622 3.325 -2.619 1.00 1.00 H new ATOM 0 HD22 LEU A 706 39.544 4.273 -3.671 1.00 1.00 H new ATOM 0 HD23 LEU A 706 39.102 3.987 -1.971 1.00 1.00 H new ATOM 338 N ILE A 707 34.320 2.640 -2.948 1.00 1.00 N ATOM 339 CA ILE A 707 32.969 3.056 -3.309 1.00 1.00 C ATOM 340 C ILE A 707 32.295 3.814 -2.162 1.00 1.00 C ATOM 341 O ILE A 707 31.637 4.820 -2.383 1.00 1.00 O ATOM 342 CB ILE A 707 32.124 1.835 -3.682 1.00 1.00 C ATOM 343 CG1 ILE A 707 32.638 1.243 -4.997 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.656 2.250 -3.838 1.00 1.00 C ATOM 345 CD1 ILE A 707 32.002 -0.125 -5.221 1.00 1.00 C ATOM 0 H ILE A 707 34.460 1.630 -2.920 1.00 1.00 H new ATOM 0 HA ILE A 707 33.044 3.725 -4.166 1.00 1.00 H new ATOM 0 HB ILE A 707 32.201 1.086 -2.894 1.00 1.00 H new ATOM 0 HG12 ILE A 707 32.397 1.908 -5.826 1.00 1.00 H new ATOM 0 HG13 ILE A 707 33.724 1.151 -4.967 1.00 1.00 H new ATOM 0 HG21 ILE A 707 30.058 1.378 -4.103 1.00 1.00 H new ATOM 0 HG22 ILE A 707 30.294 2.666 -2.898 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.572 3.001 -4.624 1.00 1.00 H new ATOM 0 HD11 ILE A 707 32.367 -0.547 -6.157 1.00 1.00 H new ATOM 0 HD12 ILE A 707 32.265 -0.788 -4.397 1.00 1.00 H new ATOM 0 HD13 ILE A 707 30.918 -0.019 -5.269 1.00 1.00 H new ATOM 357 N GLY A 708 32.450 3.320 -0.942 1.00 1.00 N ATOM 358 CA GLY A 708 31.830 3.966 0.221 1.00 1.00 C ATOM 359 C GLY A 708 32.446 5.337 0.470 1.00 1.00 C ATOM 360 O GLY A 708 31.749 6.297 0.794 1.00 1.00 O ATOM 0 H GLY A 708 32.992 2.484 -0.726 1.00 1.00 H new ATOM 0 HA2 GLY A 708 30.757 4.069 0.057 1.00 1.00 H new ATOM 0 HA3 GLY A 708 31.959 3.339 1.103 1.00 1.00 H new ATOM 364 N LEU A 709 33.760 5.410 0.320 1.00 1.00 N ATOM 365 CA LEU A 709 34.505 6.643 0.511 1.00 1.00 C ATOM 366 C LEU A 709 34.203 7.659 -0.580 1.00 1.00 C ATOM 367 O LEU A 709 34.222 8.863 -0.338 1.00 1.00 O ATOM 368 CB LEU A 709 36.010 6.360 0.537 1.00 1.00 C ATOM 369 CG LEU A 709 36.376 5.572 1.801 1.00 1.00 C ATOM 370 CD1 LEU A 709 37.839 5.142 1.721 1.00 1.00 C ATOM 371 CD2 LEU A 709 36.175 6.441 3.048 1.00 1.00 C ATOM 0 H LEU A 709 34.341 4.612 0.061 1.00 1.00 H new ATOM 0 HA LEU A 709 34.193 7.063 1.467 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.297 5.794 -0.349 1.00 1.00 H new ATOM 0 HB3 LEU A 709 36.565 7.298 0.510 1.00 1.00 H new ATOM 0 HG LEU A 709 35.731 4.696 1.870 1.00 1.00 H new ATOM 0 HD11 LEU A 709 38.103 4.582 2.618 1.00 1.00 H new ATOM 0 HD12 LEU A 709 37.986 4.513 0.843 1.00 1.00 H new ATOM 0 HD13 LEU A 709 38.474 6.025 1.645 1.00 1.00 H new ATOM 0 HD21 LEU A 709 36.439 5.868 3.937 1.00 1.00 H new ATOM 0 HD22 LEU A 709 36.811 7.324 2.983 1.00 1.00 H new ATOM 0 HD23 LEU A 709 35.132 6.750 3.112 1.00 1.00 H new ATOM 383 N ALA A 710 33.984 7.176 -1.801 1.00 1.00 N ATOM 384 CA ALA A 710 33.749 8.088 -2.923 1.00 1.00 C ATOM 385 C ALA A 710 32.697 9.156 -2.582 1.00 1.00 C ATOM 386 O ALA A 710 33.015 10.343 -2.600 1.00 1.00 O ATOM 387 CB ALA A 710 33.372 7.315 -4.192 1.00 1.00 C ATOM 0 H ALA A 710 33.964 6.184 -2.038 1.00 1.00 H new ATOM 0 HA ALA A 710 34.684 8.613 -3.117 1.00 1.00 H new ATOM 0 HB1 ALA A 710 33.203 8.017 -5.009 1.00 1.00 H new ATOM 0 HB2 ALA A 710 34.182 6.636 -4.458 1.00 1.00 H new ATOM 0 HB3 ALA A 710 32.462 6.742 -4.012 1.00 1.00 H new ATOM 393 N PRO A 711 31.471 8.800 -2.259 1.00 1.00 N ATOM 394 CA PRO A 711 30.439 9.816 -1.904 1.00 1.00 C ATOM 395 C PRO A 711 30.903 10.759 -0.794 1.00 1.00 C ATOM 396 O PRO A 711 30.689 11.968 -0.869 1.00 1.00 O ATOM 397 CB PRO A 711 29.255 8.990 -1.396 1.00 1.00 C ATOM 398 CG PRO A 711 29.427 7.632 -1.972 1.00 1.00 C ATOM 399 CD PRO A 711 30.923 7.433 -2.208 1.00 1.00 C ATOM 0 HA PRO A 711 30.207 10.448 -2.761 1.00 1.00 H new ATOM 0 HB2 PRO A 711 29.244 8.953 -0.307 1.00 1.00 H new ATOM 0 HB3 PRO A 711 28.309 9.430 -1.710 1.00 1.00 H new ATOM 0 HG2 PRO A 711 29.040 6.873 -1.292 1.00 1.00 H new ATOM 0 HG3 PRO A 711 28.873 7.536 -2.906 1.00 1.00 H new ATOM 0 HD2 PRO A 711 31.378 6.852 -1.406 1.00 1.00 H new ATOM 0 HD3 PRO A 711 31.111 6.895 -3.137 1.00 1.00 H new ATOM 407 N LEU A 712 31.570 10.208 0.222 1.00 1.00 N ATOM 408 CA LEU A 712 32.077 11.030 1.307 1.00 1.00 C ATOM 409 C LEU A 712 33.136 11.980 0.783 1.00 1.00 C ATOM 410 O LEU A 712 33.140 13.164 1.117 1.00 1.00 O ATOM 411 CB LEU A 712 32.667 10.146 2.409 1.00 1.00 C ATOM 412 CG LEU A 712 31.544 9.640 3.316 1.00 1.00 C ATOM 413 CD1 LEU A 712 30.544 8.824 2.496 1.00 1.00 C ATOM 414 CD2 LEU A 712 32.141 8.757 4.413 1.00 1.00 C ATOM 0 H LEU A 712 31.766 9.211 0.311 1.00 1.00 H new ATOM 0 HA LEU A 712 31.253 11.609 1.725 1.00 1.00 H new ATOM 0 HB2 LEU A 712 33.199 9.303 1.968 1.00 1.00 H new ATOM 0 HB3 LEU A 712 33.393 10.711 2.993 1.00 1.00 H new ATOM 0 HG LEU A 712 31.031 10.490 3.765 1.00 1.00 H new ATOM 0 HD11 LEU A 712 29.746 8.466 3.147 1.00 1.00 H new ATOM 0 HD12 LEU A 712 30.119 9.451 1.712 1.00 1.00 H new ATOM 0 HD13 LEU A 712 31.053 7.973 2.044 1.00 1.00 H new ATOM 0 HD21 LEU A 712 31.344 8.394 5.062 1.00 1.00 H new ATOM 0 HD22 LEU A 712 32.654 7.909 3.959 1.00 1.00 H new ATOM 0 HD23 LEU A 712 32.852 9.338 5.001 1.00 1.00 H new ATOM 426 N LEU A 713 34.023 11.468 -0.065 1.00 1.00 N ATOM 427 CA LEU A 713 35.059 12.307 -0.640 1.00 1.00 C ATOM 428 C LEU A 713 34.439 13.379 -1.521 1.00 1.00 C ATOM 429 O LEU A 713 34.818 14.545 -1.450 1.00 1.00 O ATOM 430 CB LEU A 713 36.029 11.460 -1.467 1.00 1.00 C ATOM 431 CG LEU A 713 36.862 10.569 -0.535 1.00 1.00 C ATOM 432 CD1 LEU A 713 37.663 9.565 -1.366 1.00 1.00 C ATOM 433 CD2 LEU A 713 37.828 11.424 0.298 1.00 1.00 C ATOM 0 H LEU A 713 34.043 10.493 -0.363 1.00 1.00 H new ATOM 0 HA LEU A 713 35.606 12.785 0.172 1.00 1.00 H new ATOM 0 HB2 LEU A 713 35.476 10.844 -2.176 1.00 1.00 H new ATOM 0 HB3 LEU A 713 36.685 12.106 -2.050 1.00 1.00 H new ATOM 0 HG LEU A 713 36.188 10.038 0.137 1.00 1.00 H new ATOM 0 HD11 LEU A 713 38.254 8.933 -0.703 1.00 1.00 H new ATOM 0 HD12 LEU A 713 36.979 8.944 -1.945 1.00 1.00 H new ATOM 0 HD13 LEU A 713 38.327 10.101 -2.043 1.00 1.00 H new ATOM 0 HD21 LEU A 713 38.412 10.779 0.954 1.00 1.00 H new ATOM 0 HD22 LEU A 713 38.499 11.968 -0.367 1.00 1.00 H new ATOM 0 HD23 LEU A 713 37.260 12.134 0.899 1.00 1.00 H new ATOM 445 N ILE A 714 33.463 12.979 -2.336 1.00 1.00 N ATOM 446 CA ILE A 714 32.788 13.932 -3.206 1.00 1.00 C ATOM 447 C ILE A 714 32.036 14.944 -2.360 1.00 1.00 C ATOM 448 O ILE A 714 32.107 16.147 -2.604 1.00 1.00 O ATOM 449 CB ILE A 714 31.808 13.203 -4.134 1.00 1.00 C ATOM 450 CG1 ILE A 714 32.580 12.318 -5.133 1.00 1.00 C ATOM 451 CG2 ILE A 714 30.941 14.221 -4.883 1.00 1.00 C ATOM 452 CD1 ILE A 714 33.521 13.154 -6.018 1.00 1.00 C ATOM 0 H ILE A 714 33.129 12.018 -2.410 1.00 1.00 H new ATOM 0 HA ILE A 714 33.532 14.446 -3.815 1.00 1.00 H new ATOM 0 HB ILE A 714 31.160 12.564 -3.534 1.00 1.00 H new ATOM 0 HG12 ILE A 714 33.159 11.572 -4.588 1.00 1.00 H new ATOM 0 HG13 ILE A 714 31.874 11.776 -5.762 1.00 1.00 H new ATOM 0 HG21 ILE A 714 30.248 13.695 -5.540 1.00 1.00 H new ATOM 0 HG22 ILE A 714 30.379 14.818 -4.165 1.00 1.00 H new ATOM 0 HG23 ILE A 714 31.579 14.875 -5.478 1.00 1.00 H new ATOM 0 HD11 ILE A 714 34.049 12.497 -6.710 1.00 1.00 H new ATOM 0 HD12 ILE A 714 32.938 13.882 -6.582 1.00 1.00 H new ATOM 0 HD13 ILE A 714 34.243 13.675 -5.390 1.00 1.00 H new ATOM 464 N TRP A 715 31.335 14.448 -1.344 1.00 1.00 N ATOM 465 CA TRP A 715 30.594 15.313 -0.445 1.00 1.00 C ATOM 466 C TRP A 715 31.564 16.207 0.311 1.00 1.00 C ATOM 467 O TRP A 715 31.385 17.418 0.382 1.00 1.00 O ATOM 468 CB TRP A 715 29.795 14.445 0.535 1.00 1.00 C ATOM 469 CG TRP A 715 29.096 15.294 1.548 1.00 1.00 C ATOM 470 CD1 TRP A 715 27.880 15.863 1.379 1.00 1.00 C ATOM 471 CD2 TRP A 715 29.534 15.656 2.890 1.00 1.00 C ATOM 472 NE1 TRP A 715 27.550 16.561 2.527 1.00 1.00 N ATOM 473 CE2 TRP A 715 28.537 16.462 3.488 1.00 1.00 C ATOM 474 CE3 TRP A 715 30.691 15.370 3.637 1.00 1.00 C ATOM 475 CZ2 TRP A 715 28.681 16.965 4.782 1.00 1.00 C ATOM 476 CZ3 TRP A 715 30.839 15.874 4.940 1.00 1.00 C ATOM 477 CH2 TRP A 715 29.837 16.670 5.511 1.00 1.00 C ATOM 0 H TRP A 715 31.268 13.454 -1.127 1.00 1.00 H new ATOM 0 HA TRP A 715 29.907 15.942 -1.011 1.00 1.00 H new ATOM 0 HB2 TRP A 715 29.065 13.849 -0.012 1.00 1.00 H new ATOM 0 HB3 TRP A 715 30.464 13.747 1.038 1.00 1.00 H new ATOM 0 HD1 TRP A 715 27.267 15.785 0.493 1.00 1.00 H new ATOM 0 HE1 TRP A 715 26.683 17.085 2.649 1.00 1.00 H new ATOM 0 HE3 TRP A 715 31.470 14.759 3.206 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 27.905 17.578 5.217 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 31.731 15.647 5.505 1.00 1.00 H new ATOM 0 HH2 TRP A 715 29.958 17.055 6.513 1.00 1.00 H new ATOM 488 N ALA A 716 32.604 15.597 0.867 1.00 1.00 N ATOM 489 CA ALA A 716 33.591 16.352 1.614 1.00 1.00 C ATOM 490 C ALA A 716 34.214 17.414 0.725 1.00 1.00 C ATOM 491 O ALA A 716 34.413 18.548 1.156 1.00 1.00 O ATOM 492 CB ALA A 716 34.680 15.416 2.141 1.00 1.00 C ATOM 0 H ALA A 716 32.781 14.594 0.814 1.00 1.00 H new ATOM 0 HA ALA A 716 33.098 16.836 2.458 1.00 1.00 H new ATOM 0 HB1 ALA A 716 35.416 15.993 2.701 1.00 1.00 H new ATOM 0 HB2 ALA A 716 34.232 14.668 2.795 1.00 1.00 H new ATOM 0 HB3 ALA A 716 35.169 14.919 1.303 1.00 1.00 H new ATOM 498 N LEU A 717 34.509 17.053 -0.520 1.00 1.00 N ATOM 499 CA LEU A 717 35.090 18.002 -1.445 1.00 1.00 C ATOM 500 C LEU A 717 34.126 19.146 -1.719 1.00 1.00 C ATOM 501 O LEU A 717 34.520 20.303 -1.704 1.00 1.00 O ATOM 502 CB LEU A 717 35.445 17.303 -2.761 1.00 1.00 C ATOM 503 CG LEU A 717 36.756 16.521 -2.598 1.00 1.00 C ATOM 504 CD1 LEU A 717 36.967 15.625 -3.819 1.00 1.00 C ATOM 505 CD2 LEU A 717 37.944 17.488 -2.474 1.00 1.00 C ATOM 0 H LEU A 717 34.355 16.120 -0.902 1.00 1.00 H new ATOM 0 HA LEU A 717 35.996 18.408 -0.994 1.00 1.00 H new ATOM 0 HB2 LEU A 717 34.641 16.627 -3.052 1.00 1.00 H new ATOM 0 HB3 LEU A 717 35.547 18.039 -3.558 1.00 1.00 H new ATOM 0 HG LEU A 717 36.693 15.915 -1.694 1.00 1.00 H new ATOM 0 HD11 LEU A 717 37.897 15.069 -3.706 1.00 1.00 H new ATOM 0 HD12 LEU A 717 36.135 14.926 -3.906 1.00 1.00 H new ATOM 0 HD13 LEU A 717 37.019 16.240 -4.717 1.00 1.00 H new ATOM 0 HD21 LEU A 717 38.866 16.918 -2.359 1.00 1.00 H new ATOM 0 HD22 LEU A 717 38.007 18.104 -3.371 1.00 1.00 H new ATOM 0 HD23 LEU A 717 37.802 18.129 -1.604 1.00 1.00 H new ATOM 517 N LEU A 718 32.850 18.835 -1.940 1.00 1.00 N ATOM 518 CA LEU A 718 31.879 19.893 -2.185 1.00 1.00 C ATOM 519 C LEU A 718 31.739 20.769 -0.948 1.00 1.00 C ATOM 520 O LEU A 718 31.769 21.995 -1.030 1.00 1.00 O ATOM 521 CB LEU A 718 30.522 19.291 -2.544 1.00 1.00 C ATOM 522 CG LEU A 718 30.599 18.630 -3.926 1.00 1.00 C ATOM 523 CD1 LEU A 718 29.316 17.838 -4.186 1.00 1.00 C ATOM 524 CD2 LEU A 718 30.770 19.697 -5.016 1.00 1.00 C ATOM 0 H LEU A 718 32.474 17.887 -1.954 1.00 1.00 H new ATOM 0 HA LEU A 718 32.230 20.502 -3.018 1.00 1.00 H new ATOM 0 HB2 LEU A 718 30.230 18.556 -1.794 1.00 1.00 H new ATOM 0 HB3 LEU A 718 29.757 20.068 -2.544 1.00 1.00 H new ATOM 0 HG LEU A 718 31.457 17.958 -3.949 1.00 1.00 H new ATOM 0 HD11 LEU A 718 29.371 17.368 -5.168 1.00 1.00 H new ATOM 0 HD12 LEU A 718 29.202 17.069 -3.422 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.460 18.512 -4.153 1.00 1.00 H new ATOM 0 HD21 LEU A 718 30.823 19.215 -5.992 1.00 1.00 H new ATOM 0 HD22 LEU A 718 29.920 20.379 -4.994 1.00 1.00 H new ATOM 0 HD23 LEU A 718 31.688 20.256 -4.837 1.00 1.00 H new ATOM 536 N ILE A 719 31.630 20.129 0.208 1.00 1.00 N ATOM 537 CA ILE A 719 31.539 20.858 1.460 1.00 1.00 C ATOM 538 C ILE A 719 32.835 21.576 1.737 1.00 1.00 C ATOM 539 O ILE A 719 32.845 22.756 2.083 1.00 1.00 O ATOM 540 CB ILE A 719 31.167 19.923 2.626 1.00 1.00 C ATOM 541 CG1 ILE A 719 29.639 19.710 2.692 1.00 1.00 C ATOM 542 CG2 ILE A 719 31.660 20.515 3.945 1.00 1.00 C ATOM 543 CD1 ILE A 719 29.128 18.903 1.498 1.00 1.00 C ATOM 0 H ILE A 719 31.603 19.114 0.302 1.00 1.00 H new ATOM 0 HA ILE A 719 30.743 21.597 1.368 1.00 1.00 H new ATOM 0 HB ILE A 719 31.646 18.958 2.458 1.00 1.00 H new ATOM 0 HG12 ILE A 719 29.383 19.193 3.617 1.00 1.00 H new ATOM 0 HG13 ILE A 719 29.138 20.677 2.719 1.00 1.00 H new ATOM 0 HG21 ILE A 719 31.393 19.848 4.765 1.00 1.00 H new ATOM 0 HG22 ILE A 719 32.743 20.631 3.909 1.00 1.00 H new ATOM 0 HG23 ILE A 719 31.196 21.488 4.103 1.00 1.00 H new ATOM 0 HD11 ILE A 719 28.049 18.774 1.581 1.00 1.00 H new ATOM 0 HD12 ILE A 719 29.360 19.433 0.574 1.00 1.00 H new ATOM 0 HD13 ILE A 719 29.610 17.925 1.487 1.00 1.00 H new ATOM 555 N THR A 720 33.940 20.869 1.546 1.00 1.00 N ATOM 556 CA THR A 720 35.242 21.478 1.752 1.00 1.00 C ATOM 557 C THR A 720 35.466 22.593 0.736 1.00 1.00 C ATOM 558 O THR A 720 35.921 23.680 1.092 1.00 1.00 O ATOM 559 CB THR A 720 36.351 20.431 1.619 1.00 1.00 C ATOM 560 OG1 THR A 720 36.172 19.428 2.608 1.00 1.00 O ATOM 561 CG2 THR A 720 37.712 21.102 1.813 1.00 1.00 C ATOM 0 H THR A 720 33.961 19.892 1.254 1.00 1.00 H new ATOM 0 HA THR A 720 35.271 21.896 2.758 1.00 1.00 H new ATOM 0 HB THR A 720 36.308 19.978 0.628 1.00 1.00 H new ATOM 0 HG1 THR A 720 35.455 18.820 2.331 1.00 1.00 H new ATOM 0 HG21 THR A 720 38.502 20.357 1.718 1.00 1.00 H new ATOM 0 HG22 THR A 720 37.849 21.874 1.055 1.00 1.00 H new ATOM 0 HG23 THR A 720 37.757 21.554 2.804 1.00 1.00 H new ATOM 569 N ILE A 721 35.156 22.318 -0.535 1.00 1.00 N ATOM 570 CA ILE A 721 35.356 23.335 -1.585 1.00 1.00 C ATOM 571 C ILE A 721 34.449 24.559 -1.419 1.00 1.00 C ATOM 572 O ILE A 721 34.900 25.694 -1.585 1.00 1.00 O ATOM 573 CB ILE A 721 35.163 22.728 -2.978 1.00 1.00 C ATOM 574 CG1 ILE A 721 36.316 21.765 -3.283 1.00 1.00 C ATOM 575 CG2 ILE A 721 35.151 23.848 -4.020 1.00 1.00 C ATOM 576 CD1 ILE A 721 35.961 20.911 -4.503 1.00 1.00 C ATOM 0 H ILE A 721 34.777 21.429 -0.861 1.00 1.00 H new ATOM 0 HA ILE A 721 36.384 23.681 -1.477 1.00 1.00 H new ATOM 0 HB ILE A 721 34.218 22.185 -3.010 1.00 1.00 H new ATOM 0 HG12 ILE A 721 37.231 22.326 -3.473 1.00 1.00 H new ATOM 0 HG13 ILE A 721 36.507 21.125 -2.421 1.00 1.00 H new ATOM 0 HG21 ILE A 721 35.014 23.420 -5.013 1.00 1.00 H new ATOM 0 HG22 ILE A 721 34.333 24.536 -3.805 1.00 1.00 H new ATOM 0 HG23 ILE A 721 36.097 24.388 -3.985 1.00 1.00 H new ATOM 0 HD11 ILE A 721 36.781 20.227 -4.719 1.00 1.00 H new ATOM 0 HD12 ILE A 721 35.056 20.339 -4.296 1.00 1.00 H new ATOM 0 HD13 ILE A 721 35.792 21.558 -5.364 1.00 1.00 H new ATOM 588 N HIS A 722 33.174 24.338 -1.116 1.00 1.00 N ATOM 589 CA HIS A 722 32.265 25.475 -0.971 1.00 1.00 C ATOM 590 C HIS A 722 32.670 26.326 0.230 1.00 1.00 C ATOM 591 O HIS A 722 32.575 27.553 0.190 1.00 1.00 O ATOM 592 CB HIS A 722 30.812 25.021 -0.824 1.00 1.00 C ATOM 593 CG HIS A 722 30.438 24.994 0.627 1.00 1.00 C ATOM 594 ND1 HIS A 722 30.866 23.993 1.476 1.00 1.00 N ATOM 595 CD2 HIS A 722 29.680 25.843 1.393 1.00 1.00 C ATOM 596 CE1 HIS A 722 30.368 24.261 2.699 1.00 1.00 C ATOM 597 NE2 HIS A 722 29.637 25.378 2.702 1.00 1.00 N ATOM 0 H HIS A 722 32.756 23.419 -0.970 1.00 1.00 H new ATOM 0 HA HIS A 722 32.338 26.074 -1.879 1.00 1.00 H new ATOM 0 HB2 HIS A 722 30.152 25.697 -1.367 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.684 24.031 -1.261 1.00 1.00 H new ATOM 0 HD2 HIS A 722 29.191 26.736 1.034 1.00 1.00 H new ATOM 0 HE1 HIS A 722 30.539 23.647 3.571 1.00 1.00 H new ATOM 0 HE2 HIS A 722 29.152 25.799 3.494 1.00 1.00 H new