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 -12:sc= 0.0449 USER MOD Single : A 701 MET CE :methyl -157:sc= -0.071 (180deg=-0.67) USER MOD Single : A 720 THR OG1 : rot 56:sc= 0.979 USER MOD Single : A 722 HIS : no HD1:sc= -3.94! C(o=-3.9!,f=-9.8!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 41.589 -15.505 -2.737 1.00 1.00 N ATOM 132 CA LEU A 694 41.916 -14.552 -1.694 1.00 1.00 C ATOM 133 C LEU A 694 42.261 -13.217 -2.326 1.00 1.00 C ATOM 134 O LEU A 694 41.888 -12.164 -1.817 1.00 1.00 O ATOM 135 CB LEU A 694 43.103 -15.056 -0.870 1.00 1.00 C ATOM 136 CG LEU A 694 42.675 -16.282 -0.053 1.00 1.00 C ATOM 137 CD1 LEU A 694 43.906 -16.917 0.597 1.00 1.00 C ATOM 138 CD2 LEU A 694 41.673 -15.878 1.040 1.00 1.00 C ATOM 0 HA LEU A 694 41.057 -14.434 -1.034 1.00 1.00 H new ATOM 0 HB2 LEU A 694 43.932 -15.316 -1.528 1.00 1.00 H new ATOM 0 HB3 LEU A 694 43.458 -14.269 -0.205 1.00 1.00 H new ATOM 0 HG LEU A 694 42.197 -16.998 -0.721 1.00 1.00 H new ATOM 0 HD11 LEU A 694 43.602 -17.788 1.178 1.00 1.00 H new ATOM 0 HD12 LEU A 694 44.609 -17.224 -0.178 1.00 1.00 H new ATOM 0 HD13 LEU A 694 44.385 -16.192 1.255 1.00 1.00 H new ATOM 0 HD21 LEU A 694 41.380 -16.760 1.609 1.00 1.00 H new ATOM 0 HD22 LEU A 694 42.136 -15.152 1.708 1.00 1.00 H new ATOM 0 HD23 LEU A 694 40.790 -15.435 0.579 1.00 1.00 H new ATOM 150 N VAL A 695 42.971 -13.271 -3.445 1.00 1.00 N ATOM 151 CA VAL A 695 43.362 -12.057 -4.152 1.00 1.00 C ATOM 152 C VAL A 695 42.120 -11.337 -4.643 1.00 1.00 C ATOM 153 O VAL A 695 41.985 -10.123 -4.497 1.00 1.00 O ATOM 154 CB VAL A 695 44.261 -12.409 -5.338 1.00 1.00 C ATOM 155 CG1 VAL A 695 44.494 -11.162 -6.196 1.00 1.00 C ATOM 156 CG2 VAL A 695 45.603 -12.932 -4.821 1.00 1.00 C ATOM 0 H VAL A 695 43.287 -14.137 -3.882 1.00 1.00 H new ATOM 0 HA VAL A 695 43.913 -11.407 -3.473 1.00 1.00 H new ATOM 0 HB VAL A 695 43.779 -13.177 -5.943 1.00 1.00 H new ATOM 0 HG11 VAL A 695 45.135 -11.416 -7.040 1.00 1.00 H new ATOM 0 HG12 VAL A 695 43.538 -10.790 -6.565 1.00 1.00 H new ATOM 0 HG13 VAL A 695 44.975 -10.391 -5.594 1.00 1.00 H new ATOM 0 HG21 VAL A 695 46.245 -13.183 -5.665 1.00 1.00 H new ATOM 0 HG22 VAL A 695 46.084 -12.164 -4.215 1.00 1.00 H new ATOM 0 HG23 VAL A 695 45.437 -13.822 -4.214 1.00 1.00 H new ATOM 166 N VAL A 696 41.207 -12.113 -5.210 1.00 1.00 N ATOM 167 CA VAL A 696 39.960 -11.569 -5.711 1.00 1.00 C ATOM 168 C VAL A 696 39.151 -11.001 -4.558 1.00 1.00 C ATOM 169 O VAL A 696 38.571 -9.921 -4.662 1.00 1.00 O ATOM 170 CB VAL A 696 39.153 -12.660 -6.418 1.00 1.00 C ATOM 171 CG1 VAL A 696 37.764 -12.122 -6.767 1.00 1.00 C ATOM 172 CG2 VAL A 696 39.872 -13.071 -7.704 1.00 1.00 C ATOM 0 H VAL A 696 41.309 -13.120 -5.333 1.00 1.00 H new ATOM 0 HA VAL A 696 40.182 -10.776 -6.425 1.00 1.00 H new ATOM 0 HB VAL A 696 39.056 -13.523 -5.760 1.00 1.00 H new ATOM 0 HG11 VAL A 696 37.189 -12.899 -7.271 1.00 1.00 H new ATOM 0 HG12 VAL A 696 37.249 -11.824 -5.854 1.00 1.00 H new ATOM 0 HG13 VAL A 696 37.863 -11.259 -7.426 1.00 1.00 H new ATOM 0 HG21 VAL A 696 39.298 -13.848 -8.209 1.00 1.00 H new ATOM 0 HG22 VAL A 696 39.967 -12.206 -8.360 1.00 1.00 H new ATOM 0 HG23 VAL A 696 40.864 -13.452 -7.460 1.00 1.00 H new ATOM 182 N LEU A 697 39.100 -11.738 -3.454 1.00 1.00 N ATOM 183 CA LEU A 697 38.337 -11.286 -2.293 1.00 1.00 C ATOM 184 C LEU A 697 38.892 -9.990 -1.704 1.00 1.00 C ATOM 185 O LEU A 697 38.130 -9.097 -1.337 1.00 1.00 O ATOM 186 CB LEU A 697 38.318 -12.372 -1.215 1.00 1.00 C ATOM 187 CG LEU A 697 37.434 -13.541 -1.674 1.00 1.00 C ATOM 188 CD1 LEU A 697 37.633 -14.726 -0.729 1.00 1.00 C ATOM 189 CD2 LEU A 697 35.953 -13.130 -1.661 1.00 1.00 C ATOM 0 H LEU A 697 39.569 -12.636 -3.337 1.00 1.00 H new ATOM 0 HA LEU A 697 37.322 -11.087 -2.636 1.00 1.00 H new ATOM 0 HB2 LEU A 697 39.331 -12.724 -1.022 1.00 1.00 H new ATOM 0 HB3 LEU A 697 37.939 -11.962 -0.279 1.00 1.00 H new ATOM 0 HG LEU A 697 37.717 -13.819 -2.689 1.00 1.00 H new ATOM 0 HD11 LEU A 697 37.007 -15.558 -1.052 1.00 1.00 H new ATOM 0 HD12 LEU A 697 38.679 -15.032 -0.744 1.00 1.00 H new ATOM 0 HD13 LEU A 697 37.355 -14.434 0.284 1.00 1.00 H new ATOM 0 HD21 LEU A 697 35.340 -13.969 -1.989 1.00 1.00 H new ATOM 0 HD22 LEU A 697 35.664 -12.842 -0.650 1.00 1.00 H new ATOM 0 HD23 LEU A 697 35.804 -12.286 -2.335 1.00 1.00 H new ATOM 201 N LEU A 698 40.210 -9.879 -1.612 1.00 1.00 N ATOM 202 CA LEU A 698 40.824 -8.672 -1.062 1.00 1.00 C ATOM 203 C LEU A 698 40.508 -7.487 -1.951 1.00 1.00 C ATOM 204 O LEU A 698 40.168 -6.403 -1.476 1.00 1.00 O ATOM 205 CB LEU A 698 42.341 -8.848 -0.943 1.00 1.00 C ATOM 206 CG LEU A 698 42.658 -9.854 0.171 1.00 1.00 C ATOM 207 CD1 LEU A 698 44.143 -10.214 0.125 1.00 1.00 C ATOM 208 CD2 LEU A 698 42.323 -9.252 1.544 1.00 1.00 C ATOM 0 H LEU A 698 40.870 -10.599 -1.906 1.00 1.00 H new ATOM 0 HA LEU A 698 40.417 -8.494 -0.066 1.00 1.00 H new ATOM 0 HB2 LEU A 698 42.752 -9.198 -1.890 1.00 1.00 H new ATOM 0 HB3 LEU A 698 42.812 -7.889 -0.726 1.00 1.00 H new ATOM 0 HG LEU A 698 42.055 -10.749 0.019 1.00 1.00 H new ATOM 0 HD11 LEU A 698 44.369 -10.929 0.916 1.00 1.00 H new ATOM 0 HD12 LEU A 698 44.380 -10.657 -0.842 1.00 1.00 H new ATOM 0 HD13 LEU A 698 44.740 -9.314 0.268 1.00 1.00 H new ATOM 0 HD21 LEU A 698 42.553 -9.977 2.325 1.00 1.00 H new ATOM 0 HD22 LEU A 698 42.915 -8.350 1.700 1.00 1.00 H new ATOM 0 HD23 LEU A 698 41.263 -9.001 1.582 1.00 1.00 H new ATOM 220 N SER A 699 40.607 -7.714 -3.250 1.00 1.00 N ATOM 221 CA SER A 699 40.319 -6.680 -4.218 1.00 1.00 C ATOM 222 C SER A 699 38.850 -6.282 -4.127 1.00 1.00 C ATOM 223 O SER A 699 38.498 -5.117 -4.315 1.00 1.00 O ATOM 224 CB SER A 699 40.635 -7.197 -5.619 1.00 1.00 C ATOM 225 OG SER A 699 39.858 -8.359 -5.870 1.00 1.00 O ATOM 0 H SER A 699 40.885 -8.608 -3.655 1.00 1.00 H new ATOM 0 HA SER A 699 40.934 -5.805 -4.010 1.00 1.00 H new ATOM 0 HB2 SER A 699 40.416 -6.430 -6.362 1.00 1.00 H new ATOM 0 HB3 SER A 699 41.697 -7.429 -5.704 1.00 1.00 H new ATOM 0 HG SER A 699 39.451 -8.668 -5.033 1.00 1.00 H new ATOM 231 N VAL A 700 38.000 -7.259 -3.819 1.00 1.00 N ATOM 232 CA VAL A 700 36.568 -6.997 -3.687 1.00 1.00 C ATOM 233 C VAL A 700 36.324 -6.079 -2.504 1.00 1.00 C ATOM 234 O VAL A 700 35.568 -5.111 -2.593 1.00 1.00 O ATOM 235 CB VAL A 700 35.801 -8.306 -3.499 1.00 1.00 C ATOM 236 CG1 VAL A 700 34.341 -7.993 -3.164 1.00 1.00 C ATOM 237 CG2 VAL A 700 35.867 -9.124 -4.792 1.00 1.00 C ATOM 0 H VAL A 700 38.273 -8.228 -3.658 1.00 1.00 H new ATOM 0 HA VAL A 700 36.213 -6.515 -4.598 1.00 1.00 H new ATOM 0 HB VAL A 700 36.246 -8.879 -2.685 1.00 1.00 H new ATOM 0 HG11 VAL A 700 33.791 -8.924 -3.029 1.00 1.00 H new ATOM 0 HG12 VAL A 700 34.296 -7.409 -2.245 1.00 1.00 H new ATOM 0 HG13 VAL A 700 33.895 -7.423 -3.979 1.00 1.00 H new ATOM 0 HG21 VAL A 700 35.321 -10.058 -4.660 1.00 1.00 H new ATOM 0 HG22 VAL A 700 35.420 -8.554 -5.606 1.00 1.00 H new ATOM 0 HG23 VAL A 700 36.908 -9.343 -5.031 1.00 1.00 H new ATOM 247 N MET A 701 36.977 -6.389 -1.393 1.00 1.00 N ATOM 248 CA MET A 701 36.834 -5.585 -0.194 1.00 1.00 C ATOM 249 C MET A 701 37.384 -4.193 -0.445 1.00 1.00 C ATOM 250 O MET A 701 36.818 -3.206 0.017 1.00 1.00 O ATOM 251 CB MET A 701 37.579 -6.232 0.982 1.00 1.00 C ATOM 252 CG MET A 701 36.942 -7.584 1.338 1.00 1.00 C ATOM 253 SD MET A 701 35.223 -7.351 1.867 1.00 1.00 S ATOM 254 CE MET A 701 35.556 -6.563 3.464 1.00 1.00 C ATOM 0 H MET A 701 37.606 -7.186 -1.300 1.00 1.00 H new ATOM 0 HA MET A 701 35.776 -5.520 0.059 1.00 1.00 H new ATOM 0 HB2 MET A 701 38.628 -6.374 0.723 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.551 -5.570 1.847 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.977 -8.249 0.475 1.00 1.00 H new ATOM 0 HG3 MET A 701 37.512 -8.064 2.133 1.00 1.00 H new ATOM 0 HE1 MET A 701 34.699 -6.700 4.123 1.00 1.00 H new ATOM 0 HE2 MET A 701 36.438 -7.016 3.916 1.00 1.00 H new ATOM 0 HE3 MET A 701 35.732 -5.498 3.314 1.00 1.00 H new ATOM 264 N GLY A 702 38.486 -4.113 -1.187 1.00 1.00 N ATOM 265 CA GLY A 702 39.090 -2.817 -1.489 1.00 1.00 C ATOM 266 C GLY A 702 38.119 -1.948 -2.278 1.00 1.00 C ATOM 267 O GLY A 702 38.002 -0.746 -2.035 1.00 1.00 O ATOM 0 H GLY A 702 38.973 -4.916 -1.585 1.00 1.00 H new ATOM 0 HA2 GLY A 702 39.368 -2.314 -0.563 1.00 1.00 H new ATOM 0 HA3 GLY A 702 40.007 -2.961 -2.061 1.00 1.00 H new ATOM 271 N ALA A 703 37.426 -2.566 -3.226 1.00 1.00 N ATOM 272 CA ALA A 703 36.467 -1.844 -4.050 1.00 1.00 C ATOM 273 C ALA A 703 35.330 -1.298 -3.194 1.00 1.00 C ATOM 274 O ALA A 703 34.822 -0.209 -3.444 1.00 1.00 O ATOM 275 CB ALA A 703 35.901 -2.771 -5.126 1.00 1.00 C ATOM 0 H ALA A 703 37.510 -3.559 -3.442 1.00 1.00 H new ATOM 0 HA ALA A 703 36.981 -1.009 -4.526 1.00 1.00 H new ATOM 0 HB1 ALA A 703 35.184 -2.223 -5.738 1.00 1.00 H new ATOM 0 HB2 ALA A 703 36.712 -3.135 -5.756 1.00 1.00 H new ATOM 0 HB3 ALA A 703 35.402 -3.616 -4.652 1.00 1.00 H new ATOM 281 N ILE A 704 34.928 -2.068 -2.187 1.00 1.00 N ATOM 282 CA ILE A 704 33.836 -1.640 -1.319 1.00 1.00 C ATOM 283 C ILE A 704 34.203 -0.359 -0.570 1.00 1.00 C ATOM 284 O ILE A 704 33.384 0.554 -0.474 1.00 1.00 O ATOM 285 CB ILE A 704 33.505 -2.744 -0.314 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.895 -3.938 -1.054 1.00 1.00 C ATOM 287 CG2 ILE A 704 32.504 -2.214 0.713 1.00 1.00 C ATOM 288 CD1 ILE A 704 32.813 -5.140 -0.111 1.00 1.00 C ATOM 0 H ILE A 704 35.333 -2.975 -1.954 1.00 1.00 H new ATOM 0 HA ILE A 704 32.965 -1.440 -1.942 1.00 1.00 H new ATOM 0 HB ILE A 704 34.415 -3.058 0.196 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.901 -3.682 -1.420 1.00 1.00 H new ATOM 0 HG13 ILE A 704 33.501 -4.187 -1.925 1.00 1.00 H new ATOM 0 HG21 ILE A 704 32.267 -3.000 1.430 1.00 1.00 H new ATOM 0 HG22 ILE A 704 32.938 -1.363 1.238 1.00 1.00 H new ATOM 0 HG23 ILE A 704 31.592 -1.901 0.204 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.379 -5.988 -0.640 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.814 -5.401 0.234 1.00 1.00 H new ATOM 0 HD13 ILE A 704 32.188 -4.888 0.746 1.00 1.00 H new ATOM 300 N LEU A 705 35.421 -0.284 -0.039 1.00 1.00 N ATOM 301 CA LEU A 705 35.831 0.912 0.692 1.00 1.00 C ATOM 302 C LEU A 705 35.830 2.132 -0.224 1.00 1.00 C ATOM 303 O LEU A 705 35.391 3.210 0.174 1.00 1.00 O ATOM 304 CB LEU A 705 37.229 0.738 1.307 1.00 1.00 C ATOM 305 CG LEU A 705 37.145 0.014 2.662 1.00 1.00 C ATOM 306 CD1 LEU A 705 36.703 -1.435 2.470 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.524 0.032 3.325 1.00 1.00 C ATOM 0 H LEU A 705 36.127 -1.018 -0.098 1.00 1.00 H new ATOM 0 HA LEU A 705 35.111 1.064 1.496 1.00 1.00 H new ATOM 0 HB2 LEU A 705 37.863 0.171 0.625 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.697 1.714 1.440 1.00 1.00 H new ATOM 0 HG LEU A 705 36.415 0.525 3.290 1.00 1.00 H new ATOM 0 HD11 LEU A 705 36.649 -1.931 3.439 1.00 1.00 H new ATOM 0 HD12 LEU A 705 35.721 -1.456 1.997 1.00 1.00 H new ATOM 0 HD13 LEU A 705 37.422 -1.954 1.836 1.00 1.00 H new ATOM 0 HD21 LEU A 705 38.472 -0.479 4.286 1.00 1.00 H new ATOM 0 HD22 LEU A 705 39.243 -0.475 2.682 1.00 1.00 H new ATOM 0 HD23 LEU A 705 38.840 1.064 3.480 1.00 1.00 H new ATOM 319 N LEU A 706 36.322 1.964 -1.447 1.00 1.00 N ATOM 320 CA LEU A 706 36.369 3.072 -2.398 1.00 1.00 C ATOM 321 C LEU A 706 34.960 3.568 -2.713 1.00 1.00 C ATOM 322 O LEU A 706 34.717 4.771 -2.786 1.00 1.00 O ATOM 323 CB LEU A 706 37.065 2.616 -3.688 1.00 1.00 C ATOM 324 CG LEU A 706 37.107 3.761 -4.712 1.00 1.00 C ATOM 325 CD1 LEU A 706 37.822 4.974 -4.113 1.00 1.00 C ATOM 326 CD2 LEU A 706 37.865 3.296 -5.956 1.00 1.00 C ATOM 0 H LEU A 706 36.691 1.082 -1.802 1.00 1.00 H new ATOM 0 HA LEU A 706 36.932 3.892 -1.954 1.00 1.00 H new ATOM 0 HB2 LEU A 706 38.079 2.284 -3.463 1.00 1.00 H new ATOM 0 HB3 LEU A 706 36.536 1.762 -4.111 1.00 1.00 H new ATOM 0 HG LEU A 706 36.088 4.040 -4.978 1.00 1.00 H new ATOM 0 HD11 LEU A 706 37.847 5.780 -4.846 1.00 1.00 H new ATOM 0 HD12 LEU A 706 37.288 5.309 -3.224 1.00 1.00 H new ATOM 0 HD13 LEU A 706 38.841 4.698 -3.842 1.00 1.00 H new ATOM 0 HD21 LEU A 706 37.898 4.105 -6.686 1.00 1.00 H new ATOM 0 HD22 LEU A 706 38.881 3.016 -5.679 1.00 1.00 H new ATOM 0 HD23 LEU A 706 37.357 2.435 -6.391 1.00 1.00 H new ATOM 338 N ILE A 707 34.036 2.633 -2.901 1.00 1.00 N ATOM 339 CA ILE A 707 32.654 2.989 -3.213 1.00 1.00 C ATOM 340 C ILE A 707 32.011 3.764 -2.067 1.00 1.00 C ATOM 341 O ILE A 707 31.311 4.747 -2.296 1.00 1.00 O ATOM 342 CB ILE A 707 31.838 1.728 -3.501 1.00 1.00 C ATOM 343 CG1 ILE A 707 32.315 1.103 -4.814 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.357 2.094 -3.619 1.00 1.00 C ATOM 345 CD1 ILE A 707 31.714 -0.297 -4.961 1.00 1.00 C ATOM 0 H ILE A 707 34.215 1.630 -2.844 1.00 1.00 H new ATOM 0 HA ILE A 707 32.664 3.627 -4.097 1.00 1.00 H new ATOM 0 HB ILE A 707 31.972 1.014 -2.688 1.00 1.00 H new ATOM 0 HG12 ILE A 707 32.018 1.728 -5.656 1.00 1.00 H new ATOM 0 HG13 ILE A 707 33.403 1.046 -4.828 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.775 1.195 -3.824 1.00 1.00 H new ATOM 0 HG22 ILE A 707 30.017 2.541 -2.685 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.222 2.807 -4.432 1.00 1.00 H new ATOM 0 HD11 ILE A 707 32.054 -0.742 -5.896 1.00 1.00 H new ATOM 0 HD12 ILE A 707 32.034 -0.920 -4.125 1.00 1.00 H new ATOM 0 HD13 ILE A 707 30.626 -0.227 -4.966 1.00 1.00 H new ATOM 357 N GLY A 708 32.240 3.314 -0.840 1.00 1.00 N ATOM 358 CA GLY A 708 31.674 3.978 0.332 1.00 1.00 C ATOM 359 C GLY A 708 32.317 5.343 0.541 1.00 1.00 C ATOM 360 O GLY A 708 31.637 6.332 0.810 1.00 1.00 O ATOM 0 H GLY A 708 32.811 2.496 -0.629 1.00 1.00 H new ATOM 0 HA2 GLY A 708 30.597 4.093 0.206 1.00 1.00 H new ATOM 0 HA3 GLY A 708 31.827 3.359 1.216 1.00 1.00 H new ATOM 364 N LEU A 709 33.637 5.382 0.401 1.00 1.00 N ATOM 365 CA LEU A 709 34.408 6.606 0.544 1.00 1.00 C ATOM 366 C LEU A 709 34.097 7.582 -0.579 1.00 1.00 C ATOM 367 O LEU A 709 34.089 8.796 -0.379 1.00 1.00 O ATOM 368 CB LEU A 709 35.904 6.285 0.546 1.00 1.00 C ATOM 369 CG LEU A 709 36.270 5.542 1.836 1.00 1.00 C ATOM 370 CD1 LEU A 709 37.702 5.017 1.731 1.00 1.00 C ATOM 371 CD2 LEU A 709 36.161 6.484 3.045 1.00 1.00 C ATOM 0 H LEU A 709 34.202 4.561 0.184 1.00 1.00 H new ATOM 0 HA LEU A 709 34.133 7.070 1.491 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.156 5.674 -0.321 1.00 1.00 H new ATOM 0 HB3 LEU A 709 36.483 7.205 0.468 1.00 1.00 H new ATOM 0 HG LEU A 709 35.579 4.710 1.972 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.964 4.488 2.648 1.00 1.00 H new ATOM 0 HD12 LEU A 709 37.778 4.335 0.884 1.00 1.00 H new ATOM 0 HD13 LEU A 709 38.386 5.853 1.586 1.00 1.00 H new ATOM 0 HD21 LEU A 709 36.424 5.942 3.953 1.00 1.00 H new ATOM 0 HD22 LEU A 709 36.842 7.325 2.914 1.00 1.00 H new ATOM 0 HD23 LEU A 709 35.139 6.855 3.127 1.00 1.00 H new ATOM 383 N ALA A 710 33.897 7.036 -1.777 1.00 1.00 N ATOM 384 CA ALA A 710 33.644 7.860 -2.955 1.00 1.00 C ATOM 385 C ALA A 710 32.721 9.042 -2.656 1.00 1.00 C ATOM 386 O ALA A 710 33.126 10.193 -2.807 1.00 1.00 O ATOM 387 CB ALA A 710 33.047 7.009 -4.077 1.00 1.00 C ATOM 0 H ALA A 710 33.905 6.032 -1.956 1.00 1.00 H new ATOM 0 HA ALA A 710 34.605 8.267 -3.270 1.00 1.00 H new ATOM 0 HB1 ALA A 710 32.863 7.635 -4.950 1.00 1.00 H new ATOM 0 HB2 ALA A 710 33.744 6.214 -4.341 1.00 1.00 H new ATOM 0 HB3 ALA A 710 32.108 6.570 -3.740 1.00 1.00 H new ATOM 393 N PRO A 711 31.500 8.802 -2.249 1.00 1.00 N ATOM 394 CA PRO A 711 30.545 9.904 -1.950 1.00 1.00 C ATOM 395 C PRO A 711 31.008 10.782 -0.791 1.00 1.00 C ATOM 396 O PRO A 711 30.782 11.989 -0.792 1.00 1.00 O ATOM 397 CB PRO A 711 29.239 9.184 -1.603 1.00 1.00 C ATOM 398 CG PRO A 711 29.636 7.798 -1.225 1.00 1.00 C ATOM 399 CD PRO A 711 30.899 7.483 -2.022 1.00 1.00 C ATOM 0 HA PRO A 711 30.446 10.587 -2.794 1.00 1.00 H new ATOM 0 HB2 PRO A 711 28.723 9.682 -0.782 1.00 1.00 H new ATOM 0 HB3 PRO A 711 28.556 9.179 -2.453 1.00 1.00 H new ATOM 0 HG2 PRO A 711 29.824 7.726 -0.154 1.00 1.00 H new ATOM 0 HG3 PRO A 711 28.842 7.089 -1.458 1.00 1.00 H new ATOM 0 HD2 PRO A 711 31.570 6.827 -1.468 1.00 1.00 H new ATOM 0 HD3 PRO A 711 30.666 6.981 -2.961 1.00 1.00 H new ATOM 407 N LEU A 712 31.698 10.179 0.176 1.00 1.00 N ATOM 408 CA LEU A 712 32.217 10.941 1.293 1.00 1.00 C ATOM 409 C LEU A 712 33.275 11.896 0.784 1.00 1.00 C ATOM 410 O LEU A 712 33.303 13.068 1.152 1.00 1.00 O ATOM 411 CB LEU A 712 32.819 10.004 2.343 1.00 1.00 C ATOM 412 CG LEU A 712 31.700 9.203 3.019 1.00 1.00 C ATOM 413 CD1 LEU A 712 32.314 8.117 3.902 1.00 1.00 C ATOM 414 CD2 LEU A 712 30.828 10.125 3.882 1.00 1.00 C ATOM 0 H LEU A 712 31.904 9.180 0.203 1.00 1.00 H new ATOM 0 HA LEU A 712 31.406 11.501 1.759 1.00 1.00 H new ATOM 0 HB2 LEU A 712 33.533 9.327 1.874 1.00 1.00 H new ATOM 0 HB3 LEU A 712 33.368 10.580 3.087 1.00 1.00 H new ATOM 0 HG LEU A 712 31.079 8.748 2.248 1.00 1.00 H new ATOM 0 HD11 LEU A 712 31.519 7.547 4.383 1.00 1.00 H new ATOM 0 HD12 LEU A 712 32.920 7.449 3.289 1.00 1.00 H new ATOM 0 HD13 LEU A 712 32.941 8.579 4.664 1.00 1.00 H new ATOM 0 HD21 LEU A 712 30.038 9.541 4.355 1.00 1.00 H new ATOM 0 HD22 LEU A 712 31.443 10.593 4.651 1.00 1.00 H new ATOM 0 HD23 LEU A 712 30.382 10.897 3.254 1.00 1.00 H new ATOM 426 N LEU A 713 34.136 11.389 -0.095 1.00 1.00 N ATOM 427 CA LEU A 713 35.176 12.214 -0.675 1.00 1.00 C ATOM 428 C LEU A 713 34.559 13.305 -1.532 1.00 1.00 C ATOM 429 O LEU A 713 34.953 14.462 -1.459 1.00 1.00 O ATOM 430 CB LEU A 713 36.111 11.357 -1.529 1.00 1.00 C ATOM 431 CG LEU A 713 36.926 10.422 -0.626 1.00 1.00 C ATOM 432 CD1 LEU A 713 37.692 9.421 -1.492 1.00 1.00 C ATOM 433 CD2 LEU A 713 37.920 11.232 0.224 1.00 1.00 C ATOM 0 H LEU A 713 34.130 10.420 -0.415 1.00 1.00 H new ATOM 0 HA LEU A 713 35.748 12.673 0.131 1.00 1.00 H new ATOM 0 HB2 LEU A 713 35.532 10.773 -2.245 1.00 1.00 H new ATOM 0 HB3 LEU A 713 36.780 11.996 -2.105 1.00 1.00 H new ATOM 0 HG LEU A 713 36.246 9.890 0.039 1.00 1.00 H new ATOM 0 HD11 LEU A 713 38.272 8.756 -0.852 1.00 1.00 H new ATOM 0 HD12 LEU A 713 36.987 8.835 -2.081 1.00 1.00 H new ATOM 0 HD13 LEU A 713 38.364 9.958 -2.161 1.00 1.00 H new ATOM 0 HD21 LEU A 713 38.491 10.555 0.860 1.00 1.00 H new ATOM 0 HD22 LEU A 713 38.601 11.775 -0.431 1.00 1.00 H new ATOM 0 HD23 LEU A 713 37.373 11.940 0.847 1.00 1.00 H new ATOM 445 N ILE A 714 33.565 12.929 -2.332 1.00 1.00 N ATOM 446 CA ILE A 714 32.893 13.900 -3.183 1.00 1.00 C ATOM 447 C ILE A 714 32.184 14.931 -2.324 1.00 1.00 C ATOM 448 O ILE A 714 32.275 16.131 -2.573 1.00 1.00 O ATOM 449 CB ILE A 714 31.881 13.199 -4.086 1.00 1.00 C ATOM 450 CG1 ILE A 714 32.627 12.329 -5.101 1.00 1.00 C ATOM 451 CG2 ILE A 714 31.044 14.246 -4.825 1.00 1.00 C ATOM 452 CD1 ILE A 714 31.627 11.422 -5.817 1.00 1.00 C ATOM 0 H ILE A 714 33.213 11.975 -2.407 1.00 1.00 H new ATOM 0 HA ILE A 714 33.637 14.397 -3.805 1.00 1.00 H new ATOM 0 HB ILE A 714 31.224 12.573 -3.482 1.00 1.00 H new ATOM 0 HG12 ILE A 714 33.148 12.958 -5.823 1.00 1.00 H new ATOM 0 HG13 ILE A 714 33.384 11.729 -4.596 1.00 1.00 H new ATOM 0 HG21 ILE A 714 30.322 13.745 -5.470 1.00 1.00 H new ATOM 0 HG22 ILE A 714 30.516 14.866 -4.101 1.00 1.00 H new ATOM 0 HG23 ILE A 714 31.698 14.873 -5.431 1.00 1.00 H new ATOM 0 HD11 ILE A 714 32.153 10.800 -6.541 1.00 1.00 H new ATOM 0 HD12 ILE A 714 31.127 10.785 -5.088 1.00 1.00 H new ATOM 0 HD13 ILE A 714 30.887 12.033 -6.334 1.00 1.00 H new ATOM 464 N TRP A 715 31.495 14.460 -1.290 1.00 1.00 N ATOM 465 CA TRP A 715 30.802 15.361 -0.387 1.00 1.00 C ATOM 466 C TRP A 715 31.819 16.220 0.352 1.00 1.00 C ATOM 467 O TRP A 715 31.666 17.434 0.456 1.00 1.00 O ATOM 468 CB TRP A 715 29.974 14.555 0.616 1.00 1.00 C ATOM 469 CG TRP A 715 29.202 15.482 1.498 1.00 1.00 C ATOM 470 CD1 TRP A 715 29.449 15.693 2.810 1.00 1.00 C ATOM 471 CD2 TRP A 715 28.064 16.323 1.155 1.00 1.00 C ATOM 472 NE1 TRP A 715 28.531 16.608 3.296 1.00 1.00 N ATOM 473 CE2 TRP A 715 27.657 17.027 2.314 1.00 1.00 C ATOM 474 CE3 TRP A 715 27.353 16.539 -0.037 1.00 1.00 C ATOM 475 CZ2 TRP A 715 26.583 17.917 2.288 1.00 1.00 C ATOM 476 CZ3 TRP A 715 26.272 17.433 -0.067 1.00 1.00 C ATOM 477 CH2 TRP A 715 25.887 18.121 1.094 1.00 1.00 C ATOM 0 H TRP A 715 31.404 13.470 -1.061 1.00 1.00 H new ATOM 0 HA TRP A 715 30.135 16.005 -0.960 1.00 1.00 H new ATOM 0 HB2 TRP A 715 29.292 13.890 0.087 1.00 1.00 H new ATOM 0 HB3 TRP A 715 30.629 13.926 1.219 1.00 1.00 H new ATOM 0 HD1 TRP A 715 30.234 15.224 3.385 1.00 1.00 H new ATOM 0 HE1 TRP A 715 28.504 16.933 4.262 1.00 1.00 H new ATOM 0 HE3 TRP A 715 27.640 16.014 -0.936 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 26.292 18.444 3.184 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 25.733 17.593 -0.989 1.00 1.00 H new ATOM 0 HH2 TRP A 715 25.054 18.807 1.064 1.00 1.00 H new ATOM 488 N ALA A 716 32.867 15.580 0.863 1.00 1.00 N ATOM 489 CA ALA A 716 33.894 16.304 1.592 1.00 1.00 C ATOM 490 C ALA A 716 34.500 17.383 0.709 1.00 1.00 C ATOM 491 O ALA A 716 34.686 18.516 1.143 1.00 1.00 O ATOM 492 CB ALA A 716 34.982 15.336 2.064 1.00 1.00 C ATOM 0 H ALA A 716 33.023 14.575 0.786 1.00 1.00 H new ATOM 0 HA ALA A 716 33.441 16.778 2.463 1.00 1.00 H new ATOM 0 HB1 ALA A 716 35.748 15.887 2.610 1.00 1.00 H new ATOM 0 HB2 ALA A 716 34.541 14.584 2.718 1.00 1.00 H new ATOM 0 HB3 ALA A 716 35.433 14.847 1.201 1.00 1.00 H new ATOM 498 N LEU A 717 34.783 17.036 -0.541 1.00 1.00 N ATOM 499 CA LEU A 717 35.340 18.001 -1.467 1.00 1.00 C ATOM 500 C LEU A 717 34.357 19.128 -1.720 1.00 1.00 C ATOM 501 O LEU A 717 34.730 20.292 -1.724 1.00 1.00 O ATOM 502 CB LEU A 717 35.712 17.326 -2.788 1.00 1.00 C ATOM 503 CG LEU A 717 36.940 16.434 -2.575 1.00 1.00 C ATOM 504 CD1 LEU A 717 37.145 15.573 -3.824 1.00 1.00 C ATOM 505 CD2 LEU A 717 38.192 17.301 -2.328 1.00 1.00 C ATOM 0 H LEU A 717 34.636 16.104 -0.929 1.00 1.00 H new ATOM 0 HA LEU A 717 36.242 18.418 -1.020 1.00 1.00 H new ATOM 0 HB2 LEU A 717 34.875 16.731 -3.153 1.00 1.00 H new ATOM 0 HB3 LEU A 717 35.923 18.079 -3.547 1.00 1.00 H new ATOM 0 HG LEU A 717 36.782 15.797 -1.705 1.00 1.00 H new ATOM 0 HD11 LEU A 717 38.016 14.933 -3.686 1.00 1.00 H new ATOM 0 HD12 LEU A 717 36.263 14.954 -3.988 1.00 1.00 H new ATOM 0 HD13 LEU A 717 37.302 16.218 -4.689 1.00 1.00 H new ATOM 0 HD21 LEU A 717 39.058 16.656 -2.178 1.00 1.00 H new ATOM 0 HD22 LEU A 717 38.364 17.945 -3.190 1.00 1.00 H new ATOM 0 HD23 LEU A 717 38.040 17.916 -1.441 1.00 1.00 H new ATOM 517 N LEU A 718 33.088 18.792 -1.900 1.00 1.00 N ATOM 518 CA LEU A 718 32.091 19.830 -2.115 1.00 1.00 C ATOM 519 C LEU A 718 31.967 20.693 -0.862 1.00 1.00 C ATOM 520 O LEU A 718 31.942 21.914 -0.938 1.00 1.00 O ATOM 521 CB LEU A 718 30.726 19.221 -2.472 1.00 1.00 C ATOM 522 CG LEU A 718 30.790 18.599 -3.872 1.00 1.00 C ATOM 523 CD1 LEU A 718 29.525 17.772 -4.106 1.00 1.00 C ATOM 524 CD2 LEU A 718 30.885 19.696 -4.950 1.00 1.00 C ATOM 0 H LEU A 718 32.731 17.837 -1.902 1.00 1.00 H new ATOM 0 HA LEU A 718 32.414 20.449 -2.952 1.00 1.00 H new ATOM 0 HB2 LEU A 718 30.452 18.463 -1.738 1.00 1.00 H new ATOM 0 HB3 LEU A 718 29.954 19.990 -2.440 1.00 1.00 H new ATOM 0 HG LEU A 718 31.675 17.966 -3.938 1.00 1.00 H new ATOM 0 HD11 LEU A 718 29.561 17.325 -5.100 1.00 1.00 H new ATOM 0 HD12 LEU A 718 29.462 16.984 -3.356 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.649 18.417 -4.030 1.00 1.00 H new ATOM 0 HD21 LEU A 718 30.929 19.234 -5.936 1.00 1.00 H new ATOM 0 HD22 LEU A 718 30.009 20.341 -4.891 1.00 1.00 H new ATOM 0 HD23 LEU A 718 31.784 20.290 -4.787 1.00 1.00 H new ATOM 536 N ILE A 719 31.922 20.049 0.295 1.00 1.00 N ATOM 537 CA ILE A 719 31.846 20.771 1.553 1.00 1.00 C ATOM 538 C ILE A 719 33.138 21.539 1.757 1.00 1.00 C ATOM 539 O ILE A 719 33.130 22.727 2.104 1.00 1.00 O ATOM 540 CB ILE A 719 31.621 19.778 2.709 1.00 1.00 C ATOM 541 CG1 ILE A 719 30.214 19.135 2.610 1.00 1.00 C ATOM 542 CG2 ILE A 719 31.789 20.471 4.071 1.00 1.00 C ATOM 543 CD1 ILE A 719 29.107 20.197 2.698 1.00 1.00 C ATOM 0 H ILE A 719 31.937 19.033 0.387 1.00 1.00 H new ATOM 0 HA ILE A 719 31.011 21.471 1.532 1.00 1.00 H new ATOM 0 HB ILE A 719 32.373 18.993 2.626 1.00 1.00 H new ATOM 0 HG12 ILE A 719 30.126 18.592 1.669 1.00 1.00 H new ATOM 0 HG13 ILE A 719 30.087 18.407 3.412 1.00 1.00 H new ATOM 0 HG21 ILE A 719 31.625 19.748 4.870 1.00 1.00 H new ATOM 0 HG22 ILE A 719 32.797 20.877 4.151 1.00 1.00 H new ATOM 0 HG23 ILE A 719 31.064 21.280 4.159 1.00 1.00 H new ATOM 0 HD11 ILE A 719 28.133 19.714 2.625 1.00 1.00 H new ATOM 0 HD12 ILE A 719 29.182 20.722 3.650 1.00 1.00 H new ATOM 0 HD13 ILE A 719 29.220 20.909 1.881 1.00 1.00 H new ATOM 555 N THR A 720 34.242 20.857 1.507 1.00 1.00 N ATOM 556 CA THR A 720 35.541 21.508 1.632 1.00 1.00 C ATOM 557 C THR A 720 35.691 22.627 0.604 1.00 1.00 C ATOM 558 O THR A 720 36.170 23.710 0.910 1.00 1.00 O ATOM 559 CB THR A 720 36.698 20.508 1.464 1.00 1.00 C ATOM 560 OG1 THR A 720 36.548 19.418 2.366 1.00 1.00 O ATOM 561 CG2 THR A 720 38.023 21.217 1.726 1.00 1.00 C ATOM 0 H THR A 720 34.271 19.878 1.223 1.00 1.00 H new ATOM 0 HA THR A 720 35.588 21.929 2.636 1.00 1.00 H new ATOM 0 HB THR A 720 36.686 20.120 0.446 1.00 1.00 H new ATOM 0 HG1 THR A 720 35.675 18.995 2.226 1.00 1.00 H new ATOM 0 HG21 THR A 720 38.844 20.510 1.607 1.00 1.00 H new ATOM 0 HG22 THR A 720 38.144 22.036 1.017 1.00 1.00 H new ATOM 0 HG23 THR A 720 38.029 21.613 2.742 1.00 1.00 H new ATOM 569 N ILE A 721 35.298 22.345 -0.633 1.00 1.00 N ATOM 570 CA ILE A 721 35.390 23.342 -1.718 1.00 1.00 C ATOM 571 C ILE A 721 34.434 24.535 -1.522 1.00 1.00 C ATOM 572 O ILE A 721 34.773 25.681 -1.839 1.00 1.00 O ATOM 573 CB ILE A 721 35.201 22.702 -3.082 1.00 1.00 C ATOM 574 CG1 ILE A 721 36.397 21.812 -3.388 1.00 1.00 C ATOM 575 CG2 ILE A 721 35.114 23.788 -4.153 1.00 1.00 C ATOM 576 CD1 ILE A 721 36.047 20.894 -4.556 1.00 1.00 C ATOM 0 H ILE A 721 34.914 21.444 -0.918 1.00 1.00 H new ATOM 0 HA ILE A 721 36.401 23.746 -1.673 1.00 1.00 H new ATOM 0 HB ILE A 721 34.284 22.113 -3.078 1.00 1.00 H new ATOM 0 HG12 ILE A 721 37.266 22.421 -3.635 1.00 1.00 H new ATOM 0 HG13 ILE A 721 36.661 21.221 -2.511 1.00 1.00 H new ATOM 0 HG21 ILE A 721 34.978 23.325 -5.130 1.00 1.00 H new ATOM 0 HG22 ILE A 721 34.268 24.442 -3.941 1.00 1.00 H new ATOM 0 HG23 ILE A 721 36.034 24.373 -4.153 1.00 1.00 H new ATOM 0 HD11 ILE A 721 36.899 20.252 -4.782 1.00 1.00 H new ATOM 0 HD12 ILE A 721 35.189 20.277 -4.290 1.00 1.00 H new ATOM 0 HD13 ILE A 721 35.803 21.496 -5.432 1.00 1.00 H new ATOM 588 N HIS A 722 33.223 24.257 -1.097 1.00 1.00 N ATOM 589 CA HIS A 722 32.248 25.346 -0.959 1.00 1.00 C ATOM 590 C HIS A 722 32.638 26.262 0.212 1.00 1.00 C ATOM 591 O HIS A 722 32.274 27.445 0.221 1.00 1.00 O ATOM 592 CB HIS A 722 30.824 24.823 -0.737 1.00 1.00 C ATOM 593 CG HIS A 722 30.537 24.805 0.728 1.00 1.00 C ATOM 594 ND1 HIS A 722 31.082 23.865 1.577 1.00 1.00 N ATOM 595 CD2 HIS A 722 29.771 25.626 1.512 1.00 1.00 C ATOM 596 CE1 HIS A 722 30.641 24.145 2.820 1.00 1.00 C ATOM 597 NE2 HIS A 722 29.836 25.209 2.833 1.00 1.00 N ATOM 0 H HIS A 722 32.885 23.328 -0.846 1.00 1.00 H new ATOM 0 HA HIS A 722 32.261 25.906 -1.894 1.00 1.00 H new ATOM 0 HB2 HIS A 722 30.105 25.458 -1.254 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.722 23.821 -1.153 1.00 1.00 H new ATOM 0 HD2 HIS A 722 29.202 26.471 1.155 1.00 1.00 H new ATOM 0 HE1 HIS A 722 30.907 23.577 3.699 1.00 1.00 H new ATOM 0 HE2 HIS A 722 29.370 25.625 3.639 1.00 1.00 H new