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 -13:sc= -0.127 USER MOD Single : A 701 MET CE :methyl -126:sc= 0 (180deg=-0.652) USER MOD Single : A 720 THR OG1 : rot 89:sc= 0.988 USER MOD Single : A 722 HIS : no HD1:sc= -3.99! C(o=-4!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 41.649 -15.581 -2.734 1.00 1.00 N ATOM 132 CA LEU A 694 41.988 -14.653 -1.675 1.00 1.00 C ATOM 133 C LEU A 694 42.347 -13.309 -2.284 1.00 1.00 C ATOM 134 O LEU A 694 41.991 -12.256 -1.751 1.00 1.00 O ATOM 135 CB LEU A 694 43.172 -15.188 -0.865 1.00 1.00 C ATOM 136 CG LEU A 694 42.738 -16.424 -0.071 1.00 1.00 C ATOM 137 CD1 LEU A 694 43.966 -17.076 0.564 1.00 1.00 C ATOM 138 CD2 LEU A 694 41.741 -16.029 1.029 1.00 1.00 C ATOM 0 HA LEU A 694 41.132 -14.537 -1.010 1.00 1.00 H new ATOM 0 HB2 LEU A 694 43.996 -15.443 -1.532 1.00 1.00 H new ATOM 0 HB3 LEU A 694 43.538 -14.418 -0.186 1.00 1.00 H new ATOM 0 HG LEU A 694 42.255 -17.128 -0.748 1.00 1.00 H new ATOM 0 HD11 LEU A 694 43.659 -17.956 1.130 1.00 1.00 H new ATOM 0 HD12 LEU A 694 44.665 -17.373 -0.218 1.00 1.00 H new ATOM 0 HD13 LEU A 694 44.450 -16.365 1.233 1.00 1.00 H new ATOM 0 HD21 LEU A 694 41.442 -16.918 1.585 1.00 1.00 H new ATOM 0 HD22 LEU A 694 42.211 -15.318 1.708 1.00 1.00 H new ATOM 0 HD23 LEU A 694 40.862 -15.571 0.576 1.00 1.00 H new ATOM 150 N VAL A 695 43.061 -13.348 -3.408 1.00 1.00 N ATOM 151 CA VAL A 695 43.468 -12.115 -4.083 1.00 1.00 C ATOM 152 C VAL A 695 42.238 -11.376 -4.571 1.00 1.00 C ATOM 153 O VAL A 695 42.106 -10.160 -4.401 1.00 1.00 O ATOM 154 CB VAL A 695 44.383 -12.442 -5.268 1.00 1.00 C ATOM 155 CG1 VAL A 695 44.632 -11.171 -6.084 1.00 1.00 C ATOM 156 CG2 VAL A 695 45.717 -12.982 -4.746 1.00 1.00 C ATOM 0 H VAL A 695 43.367 -14.207 -3.866 1.00 1.00 H new ATOM 0 HA VAL A 695 44.014 -11.485 -3.380 1.00 1.00 H new ATOM 0 HB VAL A 695 43.908 -13.193 -5.900 1.00 1.00 H new ATOM 0 HG11 VAL A 695 45.283 -11.402 -6.927 1.00 1.00 H new ATOM 0 HG12 VAL A 695 43.682 -10.784 -6.454 1.00 1.00 H new ATOM 0 HG13 VAL A 695 45.108 -10.421 -5.453 1.00 1.00 H new ATOM 0 HG21 VAL A 695 46.369 -13.215 -5.587 1.00 1.00 H new ATOM 0 HG22 VAL A 695 46.192 -12.230 -4.116 1.00 1.00 H new ATOM 0 HG23 VAL A 695 45.540 -13.886 -4.162 1.00 1.00 H new ATOM 166 N VAL A 696 41.335 -12.132 -5.173 1.00 1.00 N ATOM 167 CA VAL A 696 40.100 -11.574 -5.685 1.00 1.00 C ATOM 168 C VAL A 696 39.273 -11.040 -4.530 1.00 1.00 C ATOM 169 O VAL A 696 38.682 -9.964 -4.612 1.00 1.00 O ATOM 170 CB VAL A 696 39.312 -12.640 -6.449 1.00 1.00 C ATOM 171 CG1 VAL A 696 37.935 -12.089 -6.823 1.00 1.00 C ATOM 172 CG2 VAL A 696 40.071 -13.019 -7.724 1.00 1.00 C ATOM 0 H VAL A 696 41.437 -13.136 -5.318 1.00 1.00 H new ATOM 0 HA VAL A 696 40.331 -10.759 -6.371 1.00 1.00 H new ATOM 0 HB VAL A 696 39.192 -13.522 -5.820 1.00 1.00 H new ATOM 0 HG11 VAL A 696 37.374 -12.849 -7.367 1.00 1.00 H new ATOM 0 HG12 VAL A 696 37.393 -11.818 -5.917 1.00 1.00 H new ATOM 0 HG13 VAL A 696 38.055 -11.207 -7.452 1.00 1.00 H new ATOM 0 HG21 VAL A 696 39.510 -13.778 -8.269 1.00 1.00 H new ATOM 0 HG22 VAL A 696 40.191 -12.136 -8.352 1.00 1.00 H new ATOM 0 HG23 VAL A 696 41.053 -13.412 -7.460 1.00 1.00 H new ATOM 182 N LEU A 697 39.219 -11.813 -3.452 1.00 1.00 N ATOM 183 CA LEU A 697 38.437 -11.419 -2.280 1.00 1.00 C ATOM 184 C LEU A 697 38.961 -10.118 -1.664 1.00 1.00 C ATOM 185 O LEU A 697 38.178 -9.243 -1.287 1.00 1.00 O ATOM 186 CB LEU A 697 38.490 -12.543 -1.233 1.00 1.00 C ATOM 187 CG LEU A 697 37.688 -12.158 0.018 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.237 -11.859 -0.366 1.00 1.00 C ATOM 189 CD2 LEU A 697 37.714 -13.322 1.011 1.00 1.00 C ATOM 0 H LEU A 697 39.701 -12.708 -3.362 1.00 1.00 H new ATOM 0 HA LEU A 697 37.409 -11.248 -2.599 1.00 1.00 H new ATOM 0 HB2 LEU A 697 38.089 -13.463 -1.659 1.00 1.00 H new ATOM 0 HB3 LEU A 697 39.526 -12.743 -0.959 1.00 1.00 H new ATOM 0 HG LEU A 697 38.132 -11.271 0.471 1.00 1.00 H new ATOM 0 HD11 LEU A 697 35.673 -11.586 0.526 1.00 1.00 H new ATOM 0 HD12 LEU A 697 36.212 -11.034 -1.077 1.00 1.00 H new ATOM 0 HD13 LEU A 697 35.791 -12.744 -0.821 1.00 1.00 H new ATOM 0 HD21 LEU A 697 37.146 -13.053 1.901 1.00 1.00 H new ATOM 0 HD22 LEU A 697 37.270 -14.204 0.549 1.00 1.00 H new ATOM 0 HD23 LEU A 697 38.745 -13.539 1.290 1.00 1.00 H new ATOM 201 N LEU A 698 40.280 -9.993 -1.553 1.00 1.00 N ATOM 202 CA LEU A 698 40.868 -8.789 -0.975 1.00 1.00 C ATOM 203 C LEU A 698 40.550 -7.597 -1.854 1.00 1.00 C ATOM 204 O LEU A 698 40.188 -6.521 -1.372 1.00 1.00 O ATOM 205 CB LEU A 698 42.388 -8.955 -0.836 1.00 1.00 C ATOM 206 CG LEU A 698 42.703 -9.957 0.283 1.00 1.00 C ATOM 207 CD1 LEU A 698 44.196 -10.288 0.272 1.00 1.00 C ATOM 208 CD2 LEU A 698 42.330 -9.356 1.643 1.00 1.00 C ATOM 0 H LEU A 698 40.953 -10.699 -1.851 1.00 1.00 H new ATOM 0 HA LEU A 698 40.446 -8.625 0.017 1.00 1.00 H new ATOM 0 HB2 LEU A 698 42.812 -9.303 -1.778 1.00 1.00 H new ATOM 0 HB3 LEU A 698 42.849 -7.992 -0.615 1.00 1.00 H new ATOM 0 HG LEU A 698 42.124 -10.866 0.118 1.00 1.00 H new ATOM 0 HD11 LEU A 698 44.417 -11.000 1.068 1.00 1.00 H new ATOM 0 HD12 LEU A 698 44.465 -10.724 -0.690 1.00 1.00 H new ATOM 0 HD13 LEU A 698 44.772 -9.376 0.431 1.00 1.00 H new ATOM 0 HD21 LEU A 698 42.556 -10.073 2.432 1.00 1.00 H new ATOM 0 HD22 LEU A 698 42.903 -8.443 1.807 1.00 1.00 H new ATOM 0 HD23 LEU A 698 41.265 -9.124 1.658 1.00 1.00 H new ATOM 220 N SER A 699 40.677 -7.806 -3.158 1.00 1.00 N ATOM 221 CA SER A 699 40.394 -6.764 -4.123 1.00 1.00 C ATOM 222 C SER A 699 38.925 -6.389 -4.058 1.00 1.00 C ATOM 223 O SER A 699 38.560 -5.228 -4.232 1.00 1.00 O ATOM 224 CB SER A 699 40.754 -7.251 -5.524 1.00 1.00 C ATOM 225 OG SER A 699 40.012 -8.430 -5.809 1.00 1.00 O ATOM 0 H SER A 699 40.975 -8.691 -3.568 1.00 1.00 H new ATOM 0 HA SER A 699 40.992 -5.883 -3.891 1.00 1.00 H new ATOM 0 HB2 SER A 699 40.531 -6.479 -6.260 1.00 1.00 H new ATOM 0 HB3 SER A 699 41.823 -7.454 -5.589 1.00 1.00 H new ATOM 0 HG SER A 699 39.608 -8.770 -4.983 1.00 1.00 H new ATOM 231 N VAL A 700 38.084 -7.383 -3.784 1.00 1.00 N ATOM 232 CA VAL A 700 36.648 -7.144 -3.676 1.00 1.00 C ATOM 233 C VAL A 700 36.379 -6.244 -2.486 1.00 1.00 C ATOM 234 O VAL A 700 35.612 -5.287 -2.567 1.00 1.00 O ATOM 235 CB VAL A 700 35.891 -8.467 -3.510 1.00 1.00 C ATOM 236 CG1 VAL A 700 34.420 -8.179 -3.203 1.00 1.00 C ATOM 237 CG2 VAL A 700 35.989 -9.278 -4.806 1.00 1.00 C ATOM 0 H VAL A 700 38.368 -8.351 -3.634 1.00 1.00 H new ATOM 0 HA VAL A 700 36.300 -6.661 -4.589 1.00 1.00 H new ATOM 0 HB VAL A 700 36.330 -9.035 -2.690 1.00 1.00 H new ATOM 0 HG11 VAL A 700 33.882 -9.120 -3.085 1.00 1.00 H new ATOM 0 HG12 VAL A 700 34.347 -7.601 -2.282 1.00 1.00 H new ATOM 0 HG13 VAL A 700 33.982 -7.611 -4.023 1.00 1.00 H new ATOM 0 HG21 VAL A 700 35.451 -10.219 -4.688 1.00 1.00 H new ATOM 0 HG22 VAL A 700 35.550 -8.709 -5.625 1.00 1.00 H new ATOM 0 HG23 VAL A 700 37.036 -9.484 -5.028 1.00 1.00 H new ATOM 247 N MET A 701 37.027 -6.559 -1.378 1.00 1.00 N ATOM 248 CA MET A 701 36.856 -5.776 -0.172 1.00 1.00 C ATOM 249 C MET A 701 37.359 -4.362 -0.414 1.00 1.00 C ATOM 250 O MET A 701 36.770 -3.386 0.068 1.00 1.00 O ATOM 251 CB MET A 701 37.628 -6.411 0.994 1.00 1.00 C ATOM 252 CG MET A 701 36.877 -7.641 1.484 1.00 1.00 C ATOM 253 SD MET A 701 37.801 -8.423 2.834 1.00 1.00 S ATOM 254 CE MET A 701 36.816 -9.938 2.945 1.00 1.00 C ATOM 0 H MET A 701 37.671 -7.345 -1.291 1.00 1.00 H new ATOM 0 HA MET A 701 35.798 -5.749 0.087 1.00 1.00 H new ATOM 0 HB2 MET A 701 38.632 -6.688 0.673 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.740 -5.692 1.805 1.00 1.00 H new ATOM 0 HG2 MET A 701 35.882 -7.359 1.827 1.00 1.00 H new ATOM 0 HG3 MET A 701 36.743 -8.348 0.665 1.00 1.00 H new ATOM 0 HE1 MET A 701 36.471 -10.073 3.970 1.00 1.00 H new ATOM 0 HE2 MET A 701 35.956 -9.862 2.280 1.00 1.00 H new ATOM 0 HE3 MET A 701 37.427 -10.792 2.652 1.00 1.00 H new ATOM 264 N GLY A 702 38.462 -4.248 -1.161 1.00 1.00 N ATOM 265 CA GLY A 702 39.031 -2.940 -1.448 1.00 1.00 C ATOM 266 C GLY A 702 38.048 -2.104 -2.257 1.00 1.00 C ATOM 267 O GLY A 702 37.882 -0.916 -1.997 1.00 1.00 O ATOM 0 H GLY A 702 38.967 -5.035 -1.569 1.00 1.00 H new ATOM 0 HA2 GLY A 702 39.274 -2.429 -0.516 1.00 1.00 H new ATOM 0 HA3 GLY A 702 39.963 -3.054 -2.001 1.00 1.00 H new ATOM 271 N ALA A 703 37.393 -2.739 -3.234 1.00 1.00 N ATOM 272 CA ALA A 703 36.421 -2.043 -4.079 1.00 1.00 C ATOM 273 C ALA A 703 35.252 -1.532 -3.253 1.00 1.00 C ATOM 274 O ALA A 703 34.746 -0.430 -3.492 1.00 1.00 O ATOM 275 CB ALA A 703 35.912 -2.996 -5.163 1.00 1.00 C ATOM 0 H ALA A 703 37.518 -3.726 -3.457 1.00 1.00 H new ATOM 0 HA ALA A 703 36.913 -1.187 -4.542 1.00 1.00 H new ATOM 0 HB1 ALA A 703 35.188 -2.478 -5.792 1.00 1.00 H new ATOM 0 HB2 ALA A 703 36.749 -3.332 -5.774 1.00 1.00 H new ATOM 0 HB3 ALA A 703 35.435 -3.858 -4.695 1.00 1.00 H new ATOM 281 N ILE A 704 34.818 -2.339 -2.296 1.00 1.00 N ATOM 282 CA ILE A 704 33.684 -1.952 -1.449 1.00 1.00 C ATOM 283 C ILE A 704 34.031 -0.686 -0.650 1.00 1.00 C ATOM 284 O ILE A 704 33.217 0.240 -0.514 1.00 1.00 O ATOM 285 CB ILE A 704 33.336 -3.083 -0.482 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.786 -4.277 -1.275 1.00 1.00 C ATOM 287 CG2 ILE A 704 32.269 -2.597 0.514 1.00 1.00 C ATOM 288 CD1 ILE A 704 32.710 -5.511 -0.348 1.00 1.00 C ATOM 0 H ILE A 704 35.221 -3.252 -2.083 1.00 1.00 H new ATOM 0 HA ILE A 704 32.825 -1.752 -2.090 1.00 1.00 H new ATOM 0 HB ILE A 704 34.230 -3.385 0.063 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.797 -4.042 -1.670 1.00 1.00 H new ATOM 0 HG13 ILE A 704 33.429 -4.488 -2.130 1.00 1.00 H new ATOM 0 HG21 ILE A 704 32.021 -3.404 1.204 1.00 1.00 H new ATOM 0 HG22 ILE A 704 32.656 -1.746 1.075 1.00 1.00 H new ATOM 0 HG23 ILE A 704 31.374 -2.296 -0.030 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.320 -6.362 -0.906 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.706 -5.748 0.025 1.00 1.00 H new ATOM 0 HD13 ILE A 704 32.050 -5.295 0.492 1.00 1.00 H new ATOM 300 N LEU A 705 35.241 -0.666 -0.102 1.00 1.00 N ATOM 301 CA LEU A 705 35.683 0.480 0.697 1.00 1.00 C ATOM 302 C LEU A 705 35.748 1.760 -0.141 1.00 1.00 C ATOM 303 O LEU A 705 35.344 2.826 0.324 1.00 1.00 O ATOM 304 CB LEU A 705 37.066 0.191 1.303 1.00 1.00 C ATOM 305 CG LEU A 705 37.511 1.347 2.214 1.00 1.00 C ATOM 306 CD1 LEU A 705 36.523 1.515 3.364 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.892 1.038 2.784 1.00 1.00 C ATOM 0 H LEU A 705 35.927 -1.416 -0.192 1.00 1.00 H new ATOM 0 HA LEU A 705 34.954 0.633 1.492 1.00 1.00 H new ATOM 0 HB2 LEU A 705 37.032 -0.737 1.874 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.795 0.048 0.506 1.00 1.00 H new ATOM 0 HG LEU A 705 37.546 2.267 1.631 1.00 1.00 H new ATOM 0 HD11 LEU A 705 36.846 2.336 4.004 1.00 1.00 H new ATOM 0 HD12 LEU A 705 35.533 1.735 2.964 1.00 1.00 H new ATOM 0 HD13 LEU A 705 36.483 0.595 3.947 1.00 1.00 H new ATOM 0 HD21 LEU A 705 39.210 1.856 3.430 1.00 1.00 H new ATOM 0 HD22 LEU A 705 38.849 0.115 3.362 1.00 1.00 H new ATOM 0 HD23 LEU A 705 39.605 0.922 1.968 1.00 1.00 H new ATOM 319 N LEU A 706 36.283 1.661 -1.359 1.00 1.00 N ATOM 320 CA LEU A 706 36.430 2.837 -2.220 1.00 1.00 C ATOM 321 C LEU A 706 35.084 3.471 -2.570 1.00 1.00 C ATOM 322 O LEU A 706 34.949 4.697 -2.560 1.00 1.00 O ATOM 323 CB LEU A 706 37.168 2.436 -3.506 1.00 1.00 C ATOM 324 CG LEU A 706 37.331 3.643 -4.439 1.00 1.00 C ATOM 325 CD1 LEU A 706 38.079 4.770 -3.724 1.00 1.00 C ATOM 326 CD2 LEU A 706 38.126 3.217 -5.673 1.00 1.00 C ATOM 0 H LEU A 706 36.619 0.789 -1.769 1.00 1.00 H new ATOM 0 HA LEU A 706 37.005 3.582 -1.670 1.00 1.00 H new ATOM 0 HB2 LEU A 706 38.148 2.028 -3.257 1.00 1.00 H new ATOM 0 HB3 LEU A 706 36.616 1.648 -4.017 1.00 1.00 H new ATOM 0 HG LEU A 706 36.345 4.002 -4.732 1.00 1.00 H new ATOM 0 HD11 LEU A 706 38.187 5.620 -4.398 1.00 1.00 H new ATOM 0 HD12 LEU A 706 37.518 5.076 -2.841 1.00 1.00 H new ATOM 0 HD13 LEU A 706 39.066 4.418 -3.423 1.00 1.00 H new ATOM 0 HD21 LEU A 706 38.246 4.070 -6.341 1.00 1.00 H new ATOM 0 HD22 LEU A 706 39.108 2.855 -5.366 1.00 1.00 H new ATOM 0 HD23 LEU A 706 37.592 2.421 -6.193 1.00 1.00 H new ATOM 338 N ILE A 707 34.099 2.643 -2.895 1.00 1.00 N ATOM 339 CA ILE A 707 32.789 3.174 -3.265 1.00 1.00 C ATOM 340 C ILE A 707 32.127 3.880 -2.085 1.00 1.00 C ATOM 341 O ILE A 707 31.380 4.831 -2.278 1.00 1.00 O ATOM 342 CB ILE A 707 31.873 2.069 -3.811 1.00 1.00 C ATOM 343 CG1 ILE A 707 30.505 2.662 -4.134 1.00 1.00 C ATOM 344 CG2 ILE A 707 31.729 0.960 -2.785 1.00 1.00 C ATOM 345 CD1 ILE A 707 29.694 1.650 -4.945 1.00 1.00 C ATOM 0 H ILE A 707 34.175 1.626 -2.911 1.00 1.00 H new ATOM 0 HA ILE A 707 32.947 3.906 -4.057 1.00 1.00 H new ATOM 0 HB ILE A 707 32.310 1.651 -4.718 1.00 1.00 H new ATOM 0 HG12 ILE A 707 29.978 2.913 -3.213 1.00 1.00 H new ATOM 0 HG13 ILE A 707 30.621 3.588 -4.698 1.00 1.00 H new ATOM 0 HG21 ILE A 707 31.078 0.181 -3.181 1.00 1.00 H new ATOM 0 HG22 ILE A 707 32.710 0.537 -2.566 1.00 1.00 H new ATOM 0 HG23 ILE A 707 31.296 1.365 -1.870 1.00 1.00 H new ATOM 0 HD11 ILE A 707 28.716 2.071 -5.178 1.00 1.00 H new ATOM 0 HD12 ILE A 707 30.220 1.421 -5.872 1.00 1.00 H new ATOM 0 HD13 ILE A 707 29.567 0.736 -4.364 1.00 1.00 H new ATOM 357 N GLY A 708 32.392 3.412 -0.868 1.00 1.00 N ATOM 358 CA GLY A 708 31.801 4.034 0.319 1.00 1.00 C ATOM 359 C GLY A 708 32.369 5.436 0.531 1.00 1.00 C ATOM 360 O GLY A 708 31.631 6.390 0.774 1.00 1.00 O ATOM 0 H GLY A 708 33.002 2.617 -0.676 1.00 1.00 H new ATOM 0 HA2 GLY A 708 30.718 4.088 0.207 1.00 1.00 H new ATOM 0 HA3 GLY A 708 32.001 3.419 1.196 1.00 1.00 H new ATOM 364 N LEU A 709 33.688 5.546 0.415 1.00 1.00 N ATOM 365 CA LEU A 709 34.382 6.820 0.557 1.00 1.00 C ATOM 366 C LEU A 709 34.043 7.764 -0.588 1.00 1.00 C ATOM 367 O LEU A 709 33.958 8.978 -0.402 1.00 1.00 O ATOM 368 CB LEU A 709 35.898 6.612 0.625 1.00 1.00 C ATOM 369 CG LEU A 709 36.336 6.370 2.076 1.00 1.00 C ATOM 370 CD1 LEU A 709 35.672 5.109 2.630 1.00 1.00 C ATOM 371 CD2 LEU A 709 37.857 6.200 2.117 1.00 1.00 C ATOM 0 H LEU A 709 34.304 4.757 0.220 1.00 1.00 H new ATOM 0 HA LEU A 709 34.045 7.271 1.490 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.184 5.762 0.005 1.00 1.00 H new ATOM 0 HB3 LEU A 709 36.411 7.486 0.224 1.00 1.00 H new ATOM 0 HG LEU A 709 36.036 7.222 2.685 1.00 1.00 H new ATOM 0 HD11 LEU A 709 35.993 4.951 3.660 1.00 1.00 H new ATOM 0 HD12 LEU A 709 34.589 5.226 2.601 1.00 1.00 H new ATOM 0 HD13 LEU A 709 35.961 4.250 2.024 1.00 1.00 H new ATOM 0 HD21 LEU A 709 38.176 6.028 3.145 1.00 1.00 H new ATOM 0 HD22 LEU A 709 38.145 5.349 1.500 1.00 1.00 H new ATOM 0 HD23 LEU A 709 38.334 7.103 1.735 1.00 1.00 H new ATOM 383 N ALA A 710 33.894 7.199 -1.786 1.00 1.00 N ATOM 384 CA ALA A 710 33.615 8.002 -2.976 1.00 1.00 C ATOM 385 C ALA A 710 32.669 9.169 -2.681 1.00 1.00 C ATOM 386 O ALA A 710 33.049 10.328 -2.849 1.00 1.00 O ATOM 387 CB ALA A 710 33.025 7.124 -4.081 1.00 1.00 C ATOM 0 H ALA A 710 33.961 6.196 -1.958 1.00 1.00 H new ATOM 0 HA ALA A 710 34.564 8.423 -3.308 1.00 1.00 H new ATOM 0 HB1 ALA A 710 32.822 7.734 -4.961 1.00 1.00 H new ATOM 0 HB2 ALA A 710 33.735 6.339 -4.340 1.00 1.00 H new ATOM 0 HB3 ALA A 710 32.097 6.673 -3.730 1.00 1.00 H new ATOM 393 N PRO A 711 31.458 8.903 -2.256 1.00 1.00 N ATOM 394 CA PRO A 711 30.474 9.982 -1.952 1.00 1.00 C ATOM 395 C PRO A 711 30.936 10.891 -0.815 1.00 1.00 C ATOM 396 O PRO A 711 30.643 12.084 -0.804 1.00 1.00 O ATOM 397 CB PRO A 711 29.198 9.226 -1.565 1.00 1.00 C ATOM 398 CG PRO A 711 29.647 7.858 -1.182 1.00 1.00 C ATOM 399 CD PRO A 711 30.893 7.571 -2.013 1.00 1.00 C ATOM 0 HA PRO A 711 30.335 10.649 -2.803 1.00 1.00 H new ATOM 0 HB2 PRO A 711 28.686 9.717 -0.737 1.00 1.00 H new ATOM 0 HB3 PRO A 711 28.495 9.190 -2.398 1.00 1.00 H new ATOM 0 HG2 PRO A 711 29.869 7.805 -0.116 1.00 1.00 H new ATOM 0 HG3 PRO A 711 28.868 7.122 -1.382 1.00 1.00 H new ATOM 0 HD2 PRO A 711 31.593 6.930 -1.478 1.00 1.00 H new ATOM 0 HD3 PRO A 711 30.645 7.064 -2.946 1.00 1.00 H new ATOM 407 N LEU A 712 31.683 10.330 0.129 1.00 1.00 N ATOM 408 CA LEU A 712 32.198 11.122 1.226 1.00 1.00 C ATOM 409 C LEU A 712 33.269 12.078 0.718 1.00 1.00 C ATOM 410 O LEU A 712 33.298 13.249 1.095 1.00 1.00 O ATOM 411 CB LEU A 712 32.790 10.210 2.303 1.00 1.00 C ATOM 412 CG LEU A 712 31.668 9.421 2.987 1.00 1.00 C ATOM 413 CD1 LEU A 712 32.276 8.358 3.903 1.00 1.00 C ATOM 414 CD2 LEU A 712 30.783 10.362 3.818 1.00 1.00 C ATOM 0 H LEU A 712 31.940 9.343 0.153 1.00 1.00 H new ATOM 0 HA LEU A 712 31.379 11.697 1.658 1.00 1.00 H new ATOM 0 HB2 LEU A 712 33.510 9.524 1.857 1.00 1.00 H new ATOM 0 HB3 LEU A 712 33.331 10.805 3.039 1.00 1.00 H new ATOM 0 HG LEU A 712 31.057 8.944 2.221 1.00 1.00 H new ATOM 0 HD11 LEU A 712 31.478 7.797 4.389 1.00 1.00 H new ATOM 0 HD12 LEU A 712 32.890 7.678 3.313 1.00 1.00 H new ATOM 0 HD13 LEU A 712 32.894 8.841 4.660 1.00 1.00 H new ATOM 0 HD21 LEU A 712 29.991 9.787 4.298 1.00 1.00 H new ATOM 0 HD22 LEU A 712 31.388 10.852 4.581 1.00 1.00 H new ATOM 0 HD23 LEU A 712 30.341 11.116 3.166 1.00 1.00 H new ATOM 426 N LEU A 713 34.158 11.568 -0.140 1.00 1.00 N ATOM 427 CA LEU A 713 35.233 12.390 -0.685 1.00 1.00 C ATOM 428 C LEU A 713 34.700 13.512 -1.568 1.00 1.00 C ATOM 429 O LEU A 713 35.137 14.656 -1.450 1.00 1.00 O ATOM 430 CB LEU A 713 36.188 11.516 -1.500 1.00 1.00 C ATOM 431 CG LEU A 713 36.958 10.576 -0.564 1.00 1.00 C ATOM 432 CD1 LEU A 713 37.739 9.558 -1.396 1.00 1.00 C ATOM 433 CD2 LEU A 713 37.935 11.374 0.312 1.00 1.00 C ATOM 0 H LEU A 713 34.152 10.602 -0.467 1.00 1.00 H new ATOM 0 HA LEU A 713 35.759 12.843 0.155 1.00 1.00 H new ATOM 0 HB2 LEU A 713 35.628 10.936 -2.233 1.00 1.00 H new ATOM 0 HB3 LEU A 713 36.886 12.143 -2.055 1.00 1.00 H new ATOM 0 HG LEU A 713 36.246 10.061 0.081 1.00 1.00 H new ATOM 0 HD11 LEU A 713 38.287 8.889 -0.732 1.00 1.00 H new ATOM 0 HD12 LEU A 713 37.046 8.977 -2.005 1.00 1.00 H new ATOM 0 HD13 LEU A 713 38.442 10.081 -2.045 1.00 1.00 H new ATOM 0 HD21 LEU A 713 38.473 10.692 0.970 1.00 1.00 H new ATOM 0 HD22 LEU A 713 38.646 11.902 -0.324 1.00 1.00 H new ATOM 0 HD23 LEU A 713 37.380 12.095 0.912 1.00 1.00 H new ATOM 445 N ILE A 714 33.750 13.195 -2.448 1.00 1.00 N ATOM 446 CA ILE A 714 33.196 14.223 -3.320 1.00 1.00 C ATOM 447 C ILE A 714 32.349 15.185 -2.504 1.00 1.00 C ATOM 448 O ILE A 714 32.426 16.398 -2.686 1.00 1.00 O ATOM 449 CB ILE A 714 32.369 13.607 -4.455 1.00 1.00 C ATOM 450 CG1 ILE A 714 32.030 14.685 -5.490 1.00 1.00 C ATOM 451 CG2 ILE A 714 31.076 13.030 -3.894 1.00 1.00 C ATOM 452 CD1 ILE A 714 31.455 14.024 -6.743 1.00 1.00 C ATOM 0 H ILE A 714 33.359 12.261 -2.573 1.00 1.00 H new ATOM 0 HA ILE A 714 34.022 14.769 -3.776 1.00 1.00 H new ATOM 0 HB ILE A 714 32.949 12.814 -4.928 1.00 1.00 H new ATOM 0 HG12 ILE A 714 31.310 15.390 -5.074 1.00 1.00 H new ATOM 0 HG13 ILE A 714 32.924 15.255 -5.744 1.00 1.00 H new ATOM 0 HG21 ILE A 714 30.491 12.593 -4.703 1.00 1.00 H new ATOM 0 HG22 ILE A 714 31.310 12.260 -3.159 1.00 1.00 H new ATOM 0 HG23 ILE A 714 30.500 13.823 -3.417 1.00 1.00 H new ATOM 0 HD11 ILE A 714 31.213 14.790 -7.480 1.00 1.00 H new ATOM 0 HD12 ILE A 714 32.190 13.337 -7.162 1.00 1.00 H new ATOM 0 HD13 ILE A 714 30.551 13.474 -6.482 1.00 1.00 H new ATOM 464 N TRP A 715 31.556 14.644 -1.579 1.00 1.00 N ATOM 465 CA TRP A 715 30.727 15.481 -0.729 1.00 1.00 C ATOM 466 C TRP A 715 31.627 16.356 0.128 1.00 1.00 C ATOM 467 O TRP A 715 31.429 17.561 0.225 1.00 1.00 O ATOM 468 CB TRP A 715 29.842 14.595 0.152 1.00 1.00 C ATOM 469 CG TRP A 715 28.971 15.435 1.031 1.00 1.00 C ATOM 470 CD1 TRP A 715 27.840 16.060 0.631 1.00 1.00 C ATOM 471 CD2 TRP A 715 29.121 15.729 2.451 1.00 1.00 C ATOM 472 NE1 TRP A 715 27.292 16.729 1.711 1.00 1.00 N ATOM 473 CE2 TRP A 715 28.044 16.554 2.856 1.00 1.00 C ATOM 474 CE3 TRP A 715 30.078 15.367 3.415 1.00 1.00 C ATOM 475 CZ2 TRP A 715 27.921 17.003 4.172 1.00 1.00 C ATOM 476 CZ3 TRP A 715 29.957 15.817 4.741 1.00 1.00 C ATOM 477 CH2 TRP A 715 28.881 16.634 5.117 1.00 1.00 C ATOM 0 H TRP A 715 31.474 13.642 -1.405 1.00 1.00 H new ATOM 0 HA TRP A 715 30.085 16.117 -1.338 1.00 1.00 H new ATOM 0 HB2 TRP A 715 29.224 13.951 -0.474 1.00 1.00 H new ATOM 0 HB3 TRP A 715 30.465 13.942 0.764 1.00 1.00 H new ATOM 0 HD1 TRP A 715 27.431 16.040 -0.369 1.00 1.00 H new ATOM 0 HE1 TRP A 715 26.437 17.284 1.667 1.00 1.00 H new ATOM 0 HE3 TRP A 715 30.911 14.739 3.135 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 27.090 17.631 4.457 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 30.697 15.532 5.474 1.00 1.00 H new ATOM 0 HH2 TRP A 715 28.795 16.978 6.137 1.00 1.00 H new ATOM 488 N ALA A 716 32.635 15.737 0.732 1.00 1.00 N ATOM 489 CA ALA A 716 33.566 16.474 1.569 1.00 1.00 C ATOM 490 C ALA A 716 34.260 17.540 0.737 1.00 1.00 C ATOM 491 O ALA A 716 34.488 18.656 1.200 1.00 1.00 O ATOM 492 CB ALA A 716 34.607 15.523 2.164 1.00 1.00 C ATOM 0 H ALA A 716 32.825 14.738 0.658 1.00 1.00 H new ATOM 0 HA ALA A 716 33.017 16.947 2.383 1.00 1.00 H new ATOM 0 HB1 ALA A 716 35.299 16.087 2.789 1.00 1.00 H new ATOM 0 HB2 ALA A 716 34.106 14.767 2.768 1.00 1.00 H new ATOM 0 HB3 ALA A 716 35.158 15.037 1.359 1.00 1.00 H new ATOM 498 N LEU A 717 34.585 17.185 -0.501 1.00 1.00 N ATOM 499 CA LEU A 717 35.237 18.103 -1.407 1.00 1.00 C ATOM 500 C LEU A 717 34.317 19.287 -1.683 1.00 1.00 C ATOM 501 O LEU A 717 34.743 20.436 -1.627 1.00 1.00 O ATOM 502 CB LEU A 717 35.563 17.361 -2.711 1.00 1.00 C ATOM 503 CG LEU A 717 36.312 18.275 -3.681 1.00 1.00 C ATOM 504 CD1 LEU A 717 37.650 18.704 -3.071 1.00 1.00 C ATOM 505 CD2 LEU A 717 36.571 17.522 -4.987 1.00 1.00 C ATOM 0 H LEU A 717 34.403 16.262 -0.895 1.00 1.00 H new ATOM 0 HA LEU A 717 36.160 18.478 -0.965 1.00 1.00 H new ATOM 0 HB2 LEU A 717 36.168 16.481 -2.493 1.00 1.00 H new ATOM 0 HB3 LEU A 717 34.642 17.008 -3.174 1.00 1.00 H new ATOM 0 HG LEU A 717 35.707 19.161 -3.877 1.00 1.00 H new ATOM 0 HD11 LEU A 717 38.176 19.355 -3.769 1.00 1.00 H new ATOM 0 HD12 LEU A 717 37.470 19.241 -2.140 1.00 1.00 H new ATOM 0 HD13 LEU A 717 38.257 17.822 -2.869 1.00 1.00 H new ATOM 0 HD21 LEU A 717 37.105 18.171 -5.681 1.00 1.00 H new ATOM 0 HD22 LEU A 717 37.172 16.636 -4.783 1.00 1.00 H new ATOM 0 HD23 LEU A 717 35.621 17.222 -5.429 1.00 1.00 H new ATOM 517 N LEU A 718 33.040 19.000 -1.950 1.00 1.00 N ATOM 518 CA LEU A 718 32.074 20.064 -2.193 1.00 1.00 C ATOM 519 C LEU A 718 31.888 20.894 -0.929 1.00 1.00 C ATOM 520 O LEU A 718 31.882 22.124 -0.967 1.00 1.00 O ATOM 521 CB LEU A 718 30.730 19.469 -2.622 1.00 1.00 C ATOM 522 CG LEU A 718 30.860 18.857 -4.021 1.00 1.00 C ATOM 523 CD1 LEU A 718 29.592 18.068 -4.352 1.00 1.00 C ATOM 524 CD2 LEU A 718 31.061 19.960 -5.070 1.00 1.00 C ATOM 0 H LEU A 718 32.660 18.055 -2.002 1.00 1.00 H new ATOM 0 HA LEU A 718 32.450 20.704 -2.991 1.00 1.00 H new ATOM 0 HB2 LEU A 718 30.414 18.707 -1.909 1.00 1.00 H new ATOM 0 HB3 LEU A 718 29.962 20.243 -2.623 1.00 1.00 H new ATOM 0 HG LEU A 718 31.724 18.193 -4.036 1.00 1.00 H new ATOM 0 HD11 LEU A 718 29.684 17.632 -5.347 1.00 1.00 H new ATOM 0 HD12 LEU A 718 29.456 17.273 -3.619 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.731 18.736 -4.326 1.00 1.00 H new ATOM 0 HD21 LEU A 718 31.152 19.510 -6.059 1.00 1.00 H new ATOM 0 HD22 LEU A 718 30.206 20.636 -5.056 1.00 1.00 H new ATOM 0 HD23 LEU A 718 31.968 20.519 -4.841 1.00 1.00 H new ATOM 536 N ILE A 719 31.766 20.208 0.203 1.00 1.00 N ATOM 537 CA ILE A 719 31.612 20.886 1.477 1.00 1.00 C ATOM 538 C ILE A 719 32.880 21.654 1.754 1.00 1.00 C ATOM 539 O ILE A 719 32.849 22.822 2.137 1.00 1.00 O ATOM 540 CB ILE A 719 31.340 19.860 2.591 1.00 1.00 C ATOM 541 CG1 ILE A 719 29.948 19.227 2.393 1.00 1.00 C ATOM 542 CG2 ILE A 719 31.426 20.508 3.979 1.00 1.00 C ATOM 543 CD1 ILE A 719 28.830 20.280 2.493 1.00 1.00 C ATOM 0 H ILE A 719 31.771 19.190 0.260 1.00 1.00 H new ATOM 0 HA ILE A 719 30.766 21.572 1.444 1.00 1.00 H new ATOM 0 HB ILE A 719 32.105 19.085 2.531 1.00 1.00 H new ATOM 0 HG12 ILE A 719 29.904 18.740 1.419 1.00 1.00 H new ATOM 0 HG13 ILE A 719 29.789 18.453 3.144 1.00 1.00 H new ATOM 0 HG21 ILE A 719 31.229 19.757 4.744 1.00 1.00 H new ATOM 0 HG22 ILE A 719 32.423 20.923 4.126 1.00 1.00 H new ATOM 0 HG23 ILE A 719 30.687 21.306 4.055 1.00 1.00 H new ATOM 0 HD11 ILE A 719 27.863 19.799 2.349 1.00 1.00 H new ATOM 0 HD12 ILE A 719 28.859 20.749 3.477 1.00 1.00 H new ATOM 0 HD13 ILE A 719 28.976 21.039 1.725 1.00 1.00 H new ATOM 555 N THR A 720 34.006 21.001 1.515 1.00 1.00 N ATOM 556 CA THR A 720 35.279 21.663 1.704 1.00 1.00 C ATOM 557 C THR A 720 35.398 22.825 0.722 1.00 1.00 C ATOM 558 O THR A 720 35.806 23.926 1.095 1.00 1.00 O ATOM 559 CB THR A 720 36.429 20.678 1.482 1.00 1.00 C ATOM 560 OG1 THR A 720 36.335 19.623 2.428 1.00 1.00 O ATOM 561 CG2 THR A 720 37.764 21.403 1.654 1.00 1.00 C ATOM 0 H THR A 720 34.062 20.034 1.197 1.00 1.00 H new ATOM 0 HA THR A 720 35.335 22.040 2.725 1.00 1.00 H new ATOM 0 HB THR A 720 36.368 20.269 0.474 1.00 1.00 H new ATOM 0 HG1 THR A 720 35.772 18.908 2.065 1.00 1.00 H new ATOM 0 HG21 THR A 720 38.582 20.701 1.496 1.00 1.00 H new ATOM 0 HG22 THR A 720 37.835 22.212 0.927 1.00 1.00 H new ATOM 0 HG23 THR A 720 37.828 21.813 2.662 1.00 1.00 H new ATOM 569 N ILE A 721 35.049 22.570 -0.541 1.00 1.00 N ATOM 570 CA ILE A 721 35.140 23.622 -1.572 1.00 1.00 C ATOM 571 C ILE A 721 34.172 24.790 -1.352 1.00 1.00 C ATOM 572 O ILE A 721 34.547 25.949 -1.526 1.00 1.00 O ATOM 573 CB ILE A 721 34.912 23.040 -2.971 1.00 1.00 C ATOM 574 CG1 ILE A 721 36.105 22.167 -3.373 1.00 1.00 C ATOM 575 CG2 ILE A 721 34.745 24.178 -3.982 1.00 1.00 C ATOM 576 CD1 ILE A 721 37.201 23.023 -4.023 1.00 1.00 C ATOM 0 H ILE A 721 34.708 21.669 -0.875 1.00 1.00 H new ATOM 0 HA ILE A 721 36.151 24.019 -1.487 1.00 1.00 H new ATOM 0 HB ILE A 721 34.009 22.430 -2.960 1.00 1.00 H new ATOM 0 HG12 ILE A 721 36.504 21.659 -2.495 1.00 1.00 H new ATOM 0 HG13 ILE A 721 35.779 21.393 -4.068 1.00 1.00 H new ATOM 0 HG21 ILE A 721 34.583 23.761 -4.976 1.00 1.00 H new ATOM 0 HG22 ILE A 721 33.888 24.791 -3.702 1.00 1.00 H new ATOM 0 HG23 ILE A 721 35.645 24.793 -3.989 1.00 1.00 H new ATOM 0 HD11 ILE A 721 38.041 22.387 -4.303 1.00 1.00 H new ATOM 0 HD12 ILE A 721 36.802 23.510 -4.913 1.00 1.00 H new ATOM 0 HD13 ILE A 721 37.539 23.780 -3.316 1.00 1.00 H new ATOM 588 N HIS A 722 32.926 24.486 -1.008 1.00 1.00 N ATOM 589 CA HIS A 722 31.942 25.553 -0.824 1.00 1.00 C ATOM 590 C HIS A 722 32.327 26.447 0.352 1.00 1.00 C ATOM 591 O HIS A 722 32.018 27.638 0.357 1.00 1.00 O ATOM 592 CB HIS A 722 30.538 24.984 -0.611 1.00 1.00 C ATOM 593 CG HIS A 722 30.244 24.924 0.855 1.00 1.00 C ATOM 594 ND1 HIS A 722 30.806 23.967 1.673 1.00 1.00 N ATOM 595 CD2 HIS A 722 29.464 25.709 1.667 1.00 1.00 C ATOM 596 CE1 HIS A 722 30.365 24.198 2.926 1.00 1.00 C ATOM 597 NE2 HIS A 722 29.543 25.248 2.976 1.00 1.00 N ATOM 0 H HIS A 722 32.577 23.540 -0.854 1.00 1.00 H new ATOM 0 HA HIS A 722 31.934 26.152 -1.735 1.00 1.00 H new ATOM 0 HB2 HIS A 722 29.800 25.608 -1.116 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.467 23.988 -1.049 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.879 26.555 1.339 1.00 1.00 H new ATOM 0 HE1 HIS A 722 30.643 23.605 3.785 1.00 1.00 H new ATOM 0 HE2 HIS A 722 29.074 25.630 3.797 1.00 1.00 H new