USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 253 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 70:sc= 1.23 USER MOD Single : A 701 MET CE :methyl 157:sc= -0.076 (180deg=-0.778) USER MOD Single : A 716 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot 77:sc= 0.44 USER MOD Single : A 722 HIS : no HE2:sc= 0.785 K(o=0.79,f=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 150 N VAL A 695 35.295 -7.134 -16.189 1.00 1.00 N ATOM 151 CA VAL A 695 34.493 -5.992 -15.759 1.00 1.00 C ATOM 152 C VAL A 695 33.550 -6.386 -14.624 1.00 1.00 C ATOM 153 O VAL A 695 33.387 -5.645 -13.654 1.00 1.00 O ATOM 154 CB VAL A 695 33.677 -5.452 -16.932 1.00 1.00 C ATOM 155 CG1 VAL A 695 32.702 -4.384 -16.430 1.00 1.00 C ATOM 156 CG2 VAL A 695 34.623 -4.836 -17.963 1.00 1.00 C ATOM 0 HA VAL A 695 35.172 -5.219 -15.399 1.00 1.00 H new ATOM 0 HB VAL A 695 33.115 -6.265 -17.391 1.00 1.00 H new ATOM 0 HG11 VAL A 695 32.120 -4.000 -17.268 1.00 1.00 H new ATOM 0 HG12 VAL A 695 32.030 -4.823 -15.693 1.00 1.00 H new ATOM 0 HG13 VAL A 695 33.261 -3.568 -15.971 1.00 1.00 H new ATOM 0 HG21 VAL A 695 34.045 -4.449 -18.802 1.00 1.00 H new ATOM 0 HG22 VAL A 695 35.183 -4.022 -17.502 1.00 1.00 H new ATOM 0 HG23 VAL A 695 35.317 -5.597 -18.321 1.00 1.00 H new ATOM 166 N VAL A 696 32.927 -7.550 -14.759 1.00 1.00 N ATOM 167 CA VAL A 696 31.989 -8.038 -13.755 1.00 1.00 C ATOM 168 C VAL A 696 32.693 -8.351 -12.438 1.00 1.00 C ATOM 169 O VAL A 696 32.199 -7.996 -11.368 1.00 1.00 O ATOM 170 CB VAL A 696 31.303 -9.305 -14.270 1.00 1.00 C ATOM 171 CG1 VAL A 696 30.408 -9.891 -13.176 1.00 1.00 C ATOM 172 CG2 VAL A 696 30.455 -8.966 -15.498 1.00 1.00 C ATOM 0 H VAL A 696 33.054 -8.175 -15.555 1.00 1.00 H new ATOM 0 HA VAL A 696 31.253 -7.255 -13.573 1.00 1.00 H new ATOM 0 HB VAL A 696 32.062 -10.038 -14.544 1.00 1.00 H new ATOM 0 HG11 VAL A 696 29.922 -10.793 -13.548 1.00 1.00 H new ATOM 0 HG12 VAL A 696 31.014 -10.138 -12.304 1.00 1.00 H new ATOM 0 HG13 VAL A 696 29.650 -9.160 -12.896 1.00 1.00 H new ATOM 0 HG21 VAL A 696 29.967 -9.869 -15.864 1.00 1.00 H new ATOM 0 HG22 VAL A 696 29.699 -8.230 -15.226 1.00 1.00 H new ATOM 0 HG23 VAL A 696 31.095 -8.557 -16.280 1.00 1.00 H new ATOM 182 N LEU A 697 33.839 -9.013 -12.517 1.00 1.00 N ATOM 183 CA LEU A 697 34.570 -9.351 -11.301 1.00 1.00 C ATOM 184 C LEU A 697 34.998 -8.082 -10.564 1.00 1.00 C ATOM 185 O LEU A 697 34.874 -7.999 -9.342 1.00 1.00 O ATOM 186 CB LEU A 697 35.805 -10.189 -11.649 1.00 1.00 C ATOM 187 CG LEU A 697 35.371 -11.575 -12.145 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.579 -12.312 -12.730 1.00 1.00 C ATOM 189 CD2 LEU A 697 34.789 -12.402 -10.989 1.00 1.00 C ATOM 0 H LEU A 697 34.275 -9.321 -13.386 1.00 1.00 H new ATOM 0 HA LEU A 697 33.913 -9.929 -10.651 1.00 1.00 H new ATOM 0 HB2 LEU A 697 36.393 -9.686 -12.417 1.00 1.00 H new ATOM 0 HB3 LEU A 697 36.445 -10.290 -10.773 1.00 1.00 H new ATOM 0 HG LEU A 697 34.606 -11.446 -12.911 1.00 1.00 H new ATOM 0 HD11 LEU A 697 36.269 -13.296 -13.082 1.00 1.00 H new ATOM 0 HD12 LEU A 697 36.985 -11.740 -13.564 1.00 1.00 H new ATOM 0 HD13 LEU A 697 37.343 -12.425 -11.961 1.00 1.00 H new ATOM 0 HD21 LEU A 697 34.486 -13.382 -11.359 1.00 1.00 H new ATOM 0 HD22 LEU A 697 35.544 -12.525 -10.213 1.00 1.00 H new ATOM 0 HD23 LEU A 697 33.922 -11.887 -10.574 1.00 1.00 H new ATOM 201 N LEU A 698 35.502 -7.097 -11.304 1.00 1.00 N ATOM 202 CA LEU A 698 35.944 -5.843 -10.697 1.00 1.00 C ATOM 203 C LEU A 698 34.774 -5.109 -10.050 1.00 1.00 C ATOM 204 O LEU A 698 34.887 -4.596 -8.938 1.00 1.00 O ATOM 205 CB LEU A 698 36.567 -4.946 -11.767 1.00 1.00 C ATOM 206 CG LEU A 698 37.896 -5.545 -12.236 1.00 1.00 C ATOM 207 CD1 LEU A 698 38.393 -4.775 -13.460 1.00 1.00 C ATOM 208 CD2 LEU A 698 38.948 -5.459 -11.120 1.00 1.00 C ATOM 0 H LEU A 698 35.614 -7.141 -12.317 1.00 1.00 H new ATOM 0 HA LEU A 698 36.681 -6.077 -9.928 1.00 1.00 H new ATOM 0 HB2 LEU A 698 35.885 -4.844 -12.611 1.00 1.00 H new ATOM 0 HB3 LEU A 698 36.730 -3.945 -11.366 1.00 1.00 H new ATOM 0 HG LEU A 698 37.739 -6.593 -12.492 1.00 1.00 H new ATOM 0 HD11 LEU A 698 39.339 -5.199 -13.797 1.00 1.00 H new ATOM 0 HD12 LEU A 698 37.657 -4.849 -14.260 1.00 1.00 H new ATOM 0 HD13 LEU A 698 38.538 -3.727 -13.197 1.00 1.00 H new ATOM 0 HD21 LEU A 698 39.886 -5.889 -11.470 1.00 1.00 H new ATOM 0 HD22 LEU A 698 39.106 -4.415 -10.849 1.00 1.00 H new ATOM 0 HD23 LEU A 698 38.599 -6.012 -10.248 1.00 1.00 H new ATOM 220 N SER A 699 33.652 -5.061 -10.759 1.00 1.00 N ATOM 221 CA SER A 699 32.479 -4.377 -10.229 1.00 1.00 C ATOM 222 C SER A 699 32.052 -5.008 -8.906 1.00 1.00 C ATOM 223 O SER A 699 31.779 -4.302 -7.935 1.00 1.00 O ATOM 224 CB SER A 699 31.331 -4.445 -11.232 1.00 1.00 C ATOM 225 OG SER A 699 31.728 -3.816 -12.445 1.00 1.00 O ATOM 0 H SER A 699 33.530 -5.478 -11.682 1.00 1.00 H new ATOM 0 HA SER A 699 32.735 -3.332 -10.055 1.00 1.00 H new ATOM 0 HB2 SER A 699 31.058 -5.483 -11.420 1.00 1.00 H new ATOM 0 HB3 SER A 699 30.448 -3.952 -10.825 1.00 1.00 H new ATOM 0 HG SER A 699 32.403 -4.367 -12.894 1.00 1.00 H new ATOM 231 N VAL A 700 32.021 -6.339 -8.862 1.00 1.00 N ATOM 232 CA VAL A 700 31.654 -7.037 -7.634 1.00 1.00 C ATOM 233 C VAL A 700 32.676 -6.716 -6.547 1.00 1.00 C ATOM 234 O VAL A 700 32.315 -6.432 -5.405 1.00 1.00 O ATOM 235 CB VAL A 700 31.615 -8.550 -7.873 1.00 1.00 C ATOM 236 CG1 VAL A 700 31.523 -9.274 -6.529 1.00 1.00 C ATOM 237 CG2 VAL A 700 30.390 -8.903 -8.721 1.00 1.00 C ATOM 0 H VAL A 700 32.242 -6.947 -9.651 1.00 1.00 H new ATOM 0 HA VAL A 700 30.664 -6.707 -7.319 1.00 1.00 H new ATOM 0 HB VAL A 700 32.521 -8.858 -8.395 1.00 1.00 H new ATOM 0 HG11 VAL A 700 31.495 -10.351 -6.697 1.00 1.00 H new ATOM 0 HG12 VAL A 700 32.392 -9.024 -5.921 1.00 1.00 H new ATOM 0 HG13 VAL A 700 30.616 -8.964 -6.010 1.00 1.00 H new ATOM 0 HG21 VAL A 700 30.363 -9.979 -8.891 1.00 1.00 H new ATOM 0 HG22 VAL A 700 29.485 -8.595 -8.198 1.00 1.00 H new ATOM 0 HG23 VAL A 700 30.449 -8.386 -9.679 1.00 1.00 H new ATOM 247 N MET A 701 33.955 -6.781 -6.907 1.00 1.00 N ATOM 248 CA MET A 701 35.025 -6.509 -5.954 1.00 1.00 C ATOM 249 C MET A 701 34.956 -5.073 -5.442 1.00 1.00 C ATOM 250 O MET A 701 35.184 -4.814 -4.260 1.00 1.00 O ATOM 251 CB MET A 701 36.381 -6.745 -6.625 1.00 1.00 C ATOM 252 CG MET A 701 36.640 -8.247 -6.746 1.00 1.00 C ATOM 253 SD MET A 701 38.189 -8.523 -7.648 1.00 1.00 S ATOM 254 CE MET A 701 39.330 -7.912 -6.381 1.00 1.00 C ATOM 0 H MET A 701 34.274 -7.018 -7.846 1.00 1.00 H new ATOM 0 HA MET A 701 34.905 -7.183 -5.106 1.00 1.00 H new ATOM 0 HB2 MET A 701 36.395 -6.283 -7.612 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.173 -6.275 -6.042 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.698 -8.698 -5.755 1.00 1.00 H new ATOM 0 HG3 MET A 701 35.813 -8.729 -7.267 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.316 -8.349 -6.539 1.00 1.00 H new ATOM 0 HE2 MET A 701 39.399 -6.826 -6.447 1.00 1.00 H new ATOM 0 HE3 MET A 701 38.962 -8.193 -5.394 1.00 1.00 H new ATOM 264 N GLY A 702 34.640 -4.142 -6.337 1.00 1.00 N ATOM 265 CA GLY A 702 34.546 -2.740 -5.946 1.00 1.00 C ATOM 266 C GLY A 702 33.436 -2.544 -4.918 1.00 1.00 C ATOM 267 O GLY A 702 33.600 -1.817 -3.938 1.00 1.00 O ATOM 0 H GLY A 702 34.448 -4.328 -7.321 1.00 1.00 H new ATOM 0 HA2 GLY A 702 35.497 -2.408 -5.530 1.00 1.00 H new ATOM 0 HA3 GLY A 702 34.350 -2.124 -6.824 1.00 1.00 H new ATOM 271 N ALA A 703 32.297 -3.185 -5.168 1.00 1.00 N ATOM 272 CA ALA A 703 31.149 -3.066 -4.275 1.00 1.00 C ATOM 273 C ALA A 703 31.502 -3.523 -2.865 1.00 1.00 C ATOM 274 O ALA A 703 31.115 -2.888 -1.885 1.00 1.00 O ATOM 275 CB ALA A 703 29.991 -3.909 -4.809 1.00 1.00 C ATOM 0 H ALA A 703 32.145 -3.788 -5.976 1.00 1.00 H new ATOM 0 HA ALA A 703 30.856 -2.017 -4.235 1.00 1.00 H new ATOM 0 HB1 ALA A 703 29.136 -3.818 -4.140 1.00 1.00 H new ATOM 0 HB2 ALA A 703 29.713 -3.558 -5.803 1.00 1.00 H new ATOM 0 HB3 ALA A 703 30.297 -4.954 -4.866 1.00 1.00 H new ATOM 281 N ILE A 704 32.240 -4.621 -2.770 1.00 1.00 N ATOM 282 CA ILE A 704 32.634 -5.141 -1.467 1.00 1.00 C ATOM 283 C ILE A 704 33.523 -4.131 -0.742 1.00 1.00 C ATOM 284 O ILE A 704 33.360 -3.895 0.454 1.00 1.00 O ATOM 285 CB ILE A 704 33.383 -6.464 -1.654 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.406 -7.525 -2.168 1.00 1.00 C ATOM 287 CG2 ILE A 704 33.974 -6.923 -0.320 1.00 1.00 C ATOM 288 CD1 ILE A 704 33.181 -8.744 -2.669 1.00 1.00 C ATOM 0 H ILE A 704 32.574 -5.163 -3.567 1.00 1.00 H new ATOM 0 HA ILE A 704 31.743 -5.312 -0.863 1.00 1.00 H new ATOM 0 HB ILE A 704 34.191 -6.323 -2.372 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.723 -7.819 -1.372 1.00 1.00 H new ATOM 0 HG13 ILE A 704 31.798 -7.113 -2.973 1.00 1.00 H new ATOM 0 HG21 ILE A 704 34.505 -7.864 -0.462 1.00 1.00 H new ATOM 0 HG22 ILE A 704 34.667 -6.168 0.050 1.00 1.00 H new ATOM 0 HG23 ILE A 704 33.172 -7.065 0.404 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.481 -9.496 -3.033 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.846 -8.445 -3.479 1.00 1.00 H new ATOM 0 HD13 ILE A 704 33.769 -9.162 -1.852 1.00 1.00 H new ATOM 300 N LEU A 705 34.472 -3.553 -1.467 1.00 1.00 N ATOM 301 CA LEU A 705 35.391 -2.585 -0.875 1.00 1.00 C ATOM 302 C LEU A 705 34.669 -1.330 -0.384 1.00 1.00 C ATOM 303 O LEU A 705 34.979 -0.809 0.684 1.00 1.00 O ATOM 304 CB LEU A 705 36.431 -2.162 -1.915 1.00 1.00 C ATOM 305 CG LEU A 705 37.340 -3.344 -2.267 1.00 1.00 C ATOM 306 CD1 LEU A 705 38.240 -2.954 -3.440 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.209 -3.725 -1.061 1.00 1.00 C ATOM 0 H LEU A 705 34.626 -3.735 -2.459 1.00 1.00 H new ATOM 0 HA LEU A 705 35.863 -3.071 -0.021 1.00 1.00 H new ATOM 0 HB2 LEU A 705 35.931 -1.799 -2.813 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.029 -1.337 -1.527 1.00 1.00 H new ATOM 0 HG LEU A 705 36.723 -4.200 -2.540 1.00 1.00 H new ATOM 0 HD11 LEU A 705 38.889 -3.792 -3.695 1.00 1.00 H new ATOM 0 HD12 LEU A 705 37.624 -2.697 -4.302 1.00 1.00 H new ATOM 0 HD13 LEU A 705 38.849 -2.095 -3.161 1.00 1.00 H new ATOM 0 HD21 LEU A 705 38.850 -4.566 -1.325 1.00 1.00 H new ATOM 0 HD22 LEU A 705 38.827 -2.874 -0.775 1.00 1.00 H new ATOM 0 HD23 LEU A 705 37.568 -4.006 -0.225 1.00 1.00 H new ATOM 319 N LEU A 706 33.739 -0.827 -1.188 1.00 1.00 N ATOM 320 CA LEU A 706 33.016 0.396 -0.844 1.00 1.00 C ATOM 321 C LEU A 706 32.159 0.252 0.414 1.00 1.00 C ATOM 322 O LEU A 706 32.132 1.157 1.249 1.00 1.00 O ATOM 323 CB LEU A 706 32.129 0.806 -2.020 1.00 1.00 C ATOM 324 CG LEU A 706 33.009 1.279 -3.185 1.00 1.00 C ATOM 325 CD1 LEU A 706 32.152 1.420 -4.443 1.00 1.00 C ATOM 326 CD2 LEU A 706 33.662 2.632 -2.856 1.00 1.00 C ATOM 0 H LEU A 706 33.467 -1.243 -2.079 1.00 1.00 H new ATOM 0 HA LEU A 706 33.763 1.162 -0.634 1.00 1.00 H new ATOM 0 HB2 LEU A 706 31.512 -0.036 -2.335 1.00 1.00 H new ATOM 0 HB3 LEU A 706 31.450 1.603 -1.717 1.00 1.00 H new ATOM 0 HG LEU A 706 33.796 0.543 -3.351 1.00 1.00 H new ATOM 0 HD11 LEU A 706 32.775 1.756 -5.272 1.00 1.00 H new ATOM 0 HD12 LEU A 706 31.708 0.456 -4.690 1.00 1.00 H new ATOM 0 HD13 LEU A 706 31.361 2.149 -4.265 1.00 1.00 H new ATOM 0 HD21 LEU A 706 34.282 2.950 -3.694 1.00 1.00 H new ATOM 0 HD22 LEU A 706 32.886 3.376 -2.675 1.00 1.00 H new ATOM 0 HD23 LEU A 706 34.281 2.530 -1.965 1.00 1.00 H new ATOM 338 N ILE A 707 31.475 -0.878 0.569 1.00 1.00 N ATOM 339 CA ILE A 707 30.652 -1.077 1.759 1.00 1.00 C ATOM 340 C ILE A 707 31.535 -1.259 2.986 1.00 1.00 C ATOM 341 O ILE A 707 31.194 -0.809 4.080 1.00 1.00 O ATOM 342 CB ILE A 707 29.718 -2.283 1.600 1.00 1.00 C ATOM 343 CG1 ILE A 707 28.914 -2.461 2.893 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.530 -3.547 1.325 1.00 1.00 C ATOM 345 CD1 ILE A 707 27.768 -3.447 2.659 1.00 1.00 C ATOM 0 H ILE A 707 31.472 -1.652 -0.095 1.00 1.00 H new ATOM 0 HA ILE A 707 30.035 -0.188 1.889 1.00 1.00 H new ATOM 0 HB ILE A 707 29.044 -2.111 0.761 1.00 1.00 H new ATOM 0 HG12 ILE A 707 29.563 -2.826 3.689 1.00 1.00 H new ATOM 0 HG13 ILE A 707 28.518 -1.500 3.221 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.855 -4.396 1.214 1.00 1.00 H new ATOM 0 HG22 ILE A 707 31.105 -3.418 0.408 1.00 1.00 H new ATOM 0 HG23 ILE A 707 31.210 -3.730 2.157 1.00 1.00 H new ATOM 0 HD11 ILE A 707 27.200 -3.570 3.581 1.00 1.00 H new ATOM 0 HD12 ILE A 707 27.112 -3.064 1.877 1.00 1.00 H new ATOM 0 HD13 ILE A 707 28.174 -4.411 2.352 1.00 1.00 H new ATOM 357 N GLY A 708 32.664 -1.933 2.801 1.00 1.00 N ATOM 358 CA GLY A 708 33.568 -2.169 3.918 1.00 1.00 C ATOM 359 C GLY A 708 33.984 -0.856 4.575 1.00 1.00 C ATOM 360 O GLY A 708 33.981 -0.741 5.800 1.00 1.00 O ATOM 0 H GLY A 708 32.970 -2.318 1.908 1.00 1.00 H new ATOM 0 HA2 GLY A 708 33.082 -2.810 4.654 1.00 1.00 H new ATOM 0 HA3 GLY A 708 34.453 -2.700 3.568 1.00 1.00 H new ATOM 364 N LEU A 709 34.331 0.139 3.762 1.00 1.00 N ATOM 365 CA LEU A 709 34.730 1.432 4.308 1.00 1.00 C ATOM 366 C LEU A 709 33.571 2.091 5.046 1.00 1.00 C ATOM 367 O LEU A 709 33.759 2.656 6.123 1.00 1.00 O ATOM 368 CB LEU A 709 35.225 2.372 3.201 1.00 1.00 C ATOM 369 CG LEU A 709 36.737 2.204 2.977 1.00 1.00 C ATOM 370 CD1 LEU A 709 37.517 2.745 4.182 1.00 1.00 C ATOM 371 CD2 LEU A 709 37.080 0.725 2.779 1.00 1.00 C ATOM 0 H LEU A 709 34.344 0.078 2.744 1.00 1.00 H new ATOM 0 HA LEU A 709 35.545 1.250 5.008 1.00 1.00 H new ATOM 0 HB2 LEU A 709 34.690 2.163 2.274 1.00 1.00 H new ATOM 0 HB3 LEU A 709 35.005 3.405 3.470 1.00 1.00 H new ATOM 0 HG LEU A 709 37.016 2.765 2.085 1.00 1.00 H new ATOM 0 HD11 LEU A 709 38.586 2.620 4.010 1.00 1.00 H new ATOM 0 HD12 LEU A 709 37.293 3.803 4.315 1.00 1.00 H new ATOM 0 HD13 LEU A 709 37.227 2.197 5.079 1.00 1.00 H new ATOM 0 HD21 LEU A 709 38.153 0.618 2.621 1.00 1.00 H new ATOM 0 HD22 LEU A 709 36.786 0.162 3.664 1.00 1.00 H new ATOM 0 HD23 LEU A 709 36.546 0.341 1.910 1.00 1.00 H new ATOM 383 N ALA A 710 32.372 2.030 4.466 1.00 1.00 N ATOM 384 CA ALA A 710 31.207 2.639 5.095 1.00 1.00 C ATOM 385 C ALA A 710 30.981 2.040 6.477 1.00 1.00 C ATOM 386 O ALA A 710 30.676 2.749 7.432 1.00 1.00 O ATOM 387 CB ALA A 710 29.971 2.403 4.225 1.00 1.00 C ATOM 0 H ALA A 710 32.186 1.571 3.574 1.00 1.00 H new ATOM 0 HA ALA A 710 31.381 3.710 5.198 1.00 1.00 H new ATOM 0 HB1 ALA A 710 29.101 2.859 4.697 1.00 1.00 H new ATOM 0 HB2 ALA A 710 30.127 2.850 3.243 1.00 1.00 H new ATOM 0 HB3 ALA A 710 29.803 1.332 4.114 1.00 1.00 H new ATOM 393 N ALA A 711 31.142 0.728 6.570 1.00 1.00 N ATOM 394 CA ALA A 711 30.957 0.042 7.841 1.00 1.00 C ATOM 395 C ALA A 711 32.008 0.499 8.844 1.00 1.00 C ATOM 396 O ALA A 711 31.709 0.705 10.019 1.00 1.00 O ATOM 397 CB ALA A 711 31.064 -1.471 7.635 1.00 1.00 C ATOM 0 H ALA A 711 31.398 0.122 5.790 1.00 1.00 H new ATOM 0 HA ALA A 711 29.968 0.284 8.230 1.00 1.00 H new ATOM 0 HB1 ALA A 711 30.925 -1.979 8.589 1.00 1.00 H new ATOM 0 HB2 ALA A 711 30.296 -1.798 6.934 1.00 1.00 H new ATOM 0 HB3 ALA A 711 32.048 -1.715 7.234 1.00 1.00 H new ATOM 403 N LEU A 712 33.242 0.641 8.376 1.00 1.00 N ATOM 404 CA LEU A 712 34.331 1.056 9.250 1.00 1.00 C ATOM 405 C LEU A 712 34.101 2.468 9.800 1.00 1.00 C ATOM 406 O LEU A 712 34.325 2.718 10.985 1.00 1.00 O ATOM 407 CB LEU A 712 35.662 1.000 8.486 1.00 1.00 C ATOM 408 CG LEU A 712 36.832 1.351 9.420 1.00 1.00 C ATOM 409 CD1 LEU A 712 36.910 0.336 10.565 1.00 1.00 C ATOM 410 CD2 LEU A 712 38.142 1.308 8.628 1.00 1.00 C ATOM 0 H LEU A 712 33.512 0.477 7.406 1.00 1.00 H new ATOM 0 HA LEU A 712 34.366 0.369 10.096 1.00 1.00 H new ATOM 0 HB2 LEU A 712 35.808 0.003 8.069 1.00 1.00 H new ATOM 0 HB3 LEU A 712 35.637 1.696 7.647 1.00 1.00 H new ATOM 0 HG LEU A 712 36.674 2.349 9.830 1.00 1.00 H new ATOM 0 HD11 LEU A 712 37.741 0.592 11.222 1.00 1.00 H new ATOM 0 HD12 LEU A 712 35.980 0.356 11.133 1.00 1.00 H new ATOM 0 HD13 LEU A 712 37.065 -0.663 10.156 1.00 1.00 H new ATOM 0 HD21 LEU A 712 38.974 1.556 9.287 1.00 1.00 H new ATOM 0 HD22 LEU A 712 38.288 0.308 8.220 1.00 1.00 H new ATOM 0 HD23 LEU A 712 38.098 2.029 7.812 1.00 1.00 H new ATOM 422 N LEU A 713 33.647 3.386 8.946 1.00 1.00 N ATOM 423 CA LEU A 713 33.387 4.762 9.378 1.00 1.00 C ATOM 424 C LEU A 713 32.230 4.815 10.368 1.00 1.00 C ATOM 425 O LEU A 713 32.271 5.543 11.360 1.00 1.00 O ATOM 426 CB LEU A 713 33.038 5.640 8.169 1.00 1.00 C ATOM 427 CG LEU A 713 34.266 5.824 7.273 1.00 1.00 C ATOM 428 CD1 LEU A 713 33.852 6.566 6.001 1.00 1.00 C ATOM 429 CD2 LEU A 713 35.343 6.635 8.004 1.00 1.00 C ATOM 0 H LEU A 713 33.453 3.206 7.961 1.00 1.00 H new ATOM 0 HA LEU A 713 34.291 5.133 9.861 1.00 1.00 H new ATOM 0 HB2 LEU A 713 32.229 5.182 7.600 1.00 1.00 H new ATOM 0 HB3 LEU A 713 32.678 6.611 8.508 1.00 1.00 H new ATOM 0 HG LEU A 713 34.672 4.844 7.021 1.00 1.00 H new ATOM 0 HD11 LEU A 713 34.722 6.700 5.359 1.00 1.00 H new ATOM 0 HD12 LEU A 713 33.096 5.986 5.471 1.00 1.00 H new ATOM 0 HD13 LEU A 713 33.442 7.541 6.265 1.00 1.00 H new ATOM 0 HD21 LEU A 713 36.210 6.757 7.354 1.00 1.00 H new ATOM 0 HD22 LEU A 713 34.945 7.615 8.267 1.00 1.00 H new ATOM 0 HD23 LEU A 713 35.641 6.110 8.911 1.00 1.00 H new ATOM 441 N ILE A 714 31.202 4.028 10.085 1.00 1.00 N ATOM 442 CA ILE A 714 30.036 3.984 10.954 1.00 1.00 C ATOM 443 C ILE A 714 30.439 3.470 12.330 1.00 1.00 C ATOM 444 O ILE A 714 30.039 4.030 13.350 1.00 1.00 O ATOM 445 CB ILE A 714 28.963 3.091 10.332 1.00 1.00 C ATOM 446 CG1 ILE A 714 28.412 3.782 9.081 1.00 1.00 C ATOM 447 CG2 ILE A 714 27.825 2.867 11.332 1.00 1.00 C ATOM 448 CD1 ILE A 714 27.668 2.766 8.215 1.00 1.00 C ATOM 0 H ILE A 714 31.151 3.418 9.269 1.00 1.00 H new ATOM 0 HA ILE A 714 29.626 4.988 11.068 1.00 1.00 H new ATOM 0 HB ILE A 714 29.398 2.127 10.068 1.00 1.00 H new ATOM 0 HG12 ILE A 714 27.740 4.591 9.367 1.00 1.00 H new ATOM 0 HG13 ILE A 714 29.227 4.230 8.513 1.00 1.00 H new ATOM 0 HG21 ILE A 714 27.064 2.230 10.881 1.00 1.00 H new ATOM 0 HG22 ILE A 714 28.217 2.386 12.228 1.00 1.00 H new ATOM 0 HG23 ILE A 714 27.382 3.826 11.600 1.00 1.00 H new ATOM 0 HD11 ILE A 714 27.278 3.262 7.326 1.00 1.00 H new ATOM 0 HD12 ILE A 714 28.352 1.972 7.916 1.00 1.00 H new ATOM 0 HD13 ILE A 714 26.842 2.338 8.784 1.00 1.00 H new ATOM 460 N TRP A 715 31.256 2.421 12.356 1.00 1.00 N ATOM 461 CA TRP A 715 31.718 1.880 13.627 1.00 1.00 C ATOM 462 C TRP A 715 32.477 2.973 14.382 1.00 1.00 C ATOM 463 O TRP A 715 32.247 3.202 15.568 1.00 1.00 O ATOM 464 CB TRP A 715 32.647 0.685 13.377 1.00 1.00 C ATOM 465 CG TRP A 715 33.088 0.053 14.670 1.00 1.00 C ATOM 466 CD1 TRP A 715 32.574 0.294 15.906 1.00 1.00 C ATOM 467 CD2 TRP A 715 34.157 -0.916 14.863 1.00 1.00 C ATOM 468 NE1 TRP A 715 33.249 -0.483 16.830 1.00 1.00 N ATOM 469 CE2 TRP A 715 34.236 -1.242 16.237 1.00 1.00 C ATOM 470 CE3 TRP A 715 35.054 -1.543 13.981 1.00 1.00 C ATOM 471 CZ2 TRP A 715 35.173 -2.157 16.718 1.00 1.00 C ATOM 472 CZ3 TRP A 715 36.000 -2.463 14.462 1.00 1.00 C ATOM 473 CH2 TRP A 715 36.059 -2.769 15.828 1.00 1.00 C ATOM 0 H TRP A 715 31.605 1.938 11.529 1.00 1.00 H new ATOM 0 HA TRP A 715 30.864 1.546 14.217 1.00 1.00 H new ATOM 0 HB2 TRP A 715 32.133 -0.056 12.765 1.00 1.00 H new ATOM 0 HB3 TRP A 715 33.521 1.013 12.814 1.00 1.00 H new ATOM 0 HD1 TRP A 715 31.770 0.980 16.129 1.00 1.00 H new ATOM 0 HE1 TRP A 715 33.042 -0.493 17.829 1.00 1.00 H new ATOM 0 HE3 TRP A 715 35.016 -1.316 12.926 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 35.213 -2.391 17.772 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 36.686 -2.937 13.775 1.00 1.00 H new ATOM 0 HH2 TRP A 715 36.789 -3.477 16.192 1.00 1.00 H new ATOM 484 N LYS A 716 33.394 3.636 13.677 1.00 1.00 N ATOM 485 CA LYS A 716 34.209 4.694 14.273 1.00 1.00 C ATOM 486 C LYS A 716 33.334 5.819 14.825 1.00 1.00 C ATOM 487 O LYS A 716 33.560 6.302 15.935 1.00 1.00 O ATOM 488 CB LYS A 716 35.177 5.224 13.195 1.00 1.00 C ATOM 489 CG LYS A 716 35.922 6.542 13.564 1.00 1.00 C ATOM 490 CD LYS A 716 37.047 6.368 14.613 1.00 1.00 C ATOM 491 CE LYS A 716 36.513 6.228 16.044 1.00 1.00 C ATOM 492 NZ LYS A 716 37.644 6.400 16.997 1.00 1.00 N ATOM 0 H LYS A 716 33.591 3.459 12.692 1.00 1.00 H new ATOM 0 HA LYS A 716 34.775 4.292 15.113 1.00 1.00 H new ATOM 0 HB2 LYS A 716 35.918 4.453 12.984 1.00 1.00 H new ATOM 0 HB3 LYS A 716 34.616 5.388 12.275 1.00 1.00 H new ATOM 0 HG2 LYS A 716 36.350 6.969 12.657 1.00 1.00 H new ATOM 0 HG3 LYS A 716 35.196 7.261 13.943 1.00 1.00 H new ATOM 0 HD2 LYS A 716 37.637 5.486 14.363 1.00 1.00 H new ATOM 0 HD3 LYS A 716 37.719 7.225 14.564 1.00 1.00 H new ATOM 0 HE2 LYS A 716 35.742 6.975 16.234 1.00 1.00 H new ATOM 0 HE3 LYS A 716 36.050 5.251 16.180 1.00 1.00 H new ATOM 0 HZ1 LYS A 716 37.294 6.307 17.972 1.00 1.00 H new ATOM 0 HZ2 LYS A 716 38.364 5.671 16.817 1.00 1.00 H new ATOM 0 HZ3 LYS A 716 38.066 7.342 16.869 1.00 1.00 H new ATOM 506 N LEU A 717 32.341 6.237 14.053 1.00 1.00 N ATOM 507 CA LEU A 717 31.460 7.311 14.500 1.00 1.00 C ATOM 508 C LEU A 717 30.706 6.899 15.764 1.00 1.00 C ATOM 509 O LEU A 717 30.564 7.691 16.696 1.00 1.00 O ATOM 510 CB LEU A 717 30.460 7.662 13.393 1.00 1.00 C ATOM 511 CG LEU A 717 31.142 8.533 12.327 1.00 1.00 C ATOM 512 CD1 LEU A 717 30.206 8.694 11.127 1.00 1.00 C ATOM 513 CD2 LEU A 717 31.474 9.920 12.898 1.00 1.00 C ATOM 0 H LEU A 717 32.126 5.859 13.131 1.00 1.00 H new ATOM 0 HA LEU A 717 32.070 8.185 14.727 1.00 1.00 H new ATOM 0 HB2 LEU A 717 30.074 6.750 12.937 1.00 1.00 H new ATOM 0 HB3 LEU A 717 29.607 8.192 13.817 1.00 1.00 H new ATOM 0 HG LEU A 717 32.067 8.047 12.017 1.00 1.00 H new ATOM 0 HD11 LEU A 717 30.688 9.312 10.370 1.00 1.00 H new ATOM 0 HD12 LEU A 717 29.981 7.714 10.707 1.00 1.00 H new ATOM 0 HD13 LEU A 717 29.280 9.171 11.449 1.00 1.00 H new ATOM 0 HD21 LEU A 717 31.957 10.524 12.130 1.00 1.00 H new ATOM 0 HD22 LEU A 717 30.555 10.410 13.221 1.00 1.00 H new ATOM 0 HD23 LEU A 717 32.146 9.812 13.749 1.00 1.00 H new ATOM 525 N LEU A 718 30.235 5.657 15.795 1.00 1.00 N ATOM 526 CA LEU A 718 29.508 5.151 16.956 1.00 1.00 C ATOM 527 C LEU A 718 30.420 5.089 18.182 1.00 1.00 C ATOM 528 O LEU A 718 29.997 5.414 19.292 1.00 1.00 O ATOM 529 CB LEU A 718 28.951 3.759 16.650 1.00 1.00 C ATOM 530 CG LEU A 718 27.836 3.875 15.605 1.00 1.00 C ATOM 531 CD1 LEU A 718 27.415 2.477 15.156 1.00 1.00 C ATOM 532 CD2 LEU A 718 26.621 4.603 16.196 1.00 1.00 C ATOM 0 H LEU A 718 30.342 4.985 15.035 1.00 1.00 H new ATOM 0 HA LEU A 718 28.685 5.832 17.174 1.00 1.00 H new ATOM 0 HB2 LEU A 718 29.745 3.111 16.280 1.00 1.00 H new ATOM 0 HB3 LEU A 718 28.565 3.302 17.561 1.00 1.00 H new ATOM 0 HG LEU A 718 28.210 4.444 14.754 1.00 1.00 H new ATOM 0 HD11 LEU A 718 26.622 2.557 14.413 1.00 1.00 H new ATOM 0 HD12 LEU A 718 28.271 1.962 14.720 1.00 1.00 H new ATOM 0 HD13 LEU A 718 27.052 1.913 16.015 1.00 1.00 H new ATOM 0 HD21 LEU A 718 25.838 4.677 15.441 1.00 1.00 H new ATOM 0 HD22 LEU A 718 26.245 4.046 17.055 1.00 1.00 H new ATOM 0 HD23 LEU A 718 26.915 5.604 16.513 1.00 1.00 H new ATOM 544 N ILE A 719 31.664 4.668 17.984 1.00 1.00 N ATOM 545 CA ILE A 719 32.608 4.573 19.096 1.00 1.00 C ATOM 546 C ILE A 719 32.877 5.945 19.709 1.00 1.00 C ATOM 547 O ILE A 719 32.941 6.091 20.928 1.00 1.00 O ATOM 548 CB ILE A 719 33.924 3.939 18.634 1.00 1.00 C ATOM 549 CG1 ILE A 719 33.686 2.460 18.316 1.00 1.00 C ATOM 550 CG2 ILE A 719 34.973 4.056 19.743 1.00 1.00 C ATOM 551 CD1 ILE A 719 34.904 1.886 17.588 1.00 1.00 C ATOM 0 H ILE A 719 32.041 4.390 17.078 1.00 1.00 H new ATOM 0 HA ILE A 719 32.158 3.938 19.859 1.00 1.00 H new ATOM 0 HB ILE A 719 34.282 4.456 17.744 1.00 1.00 H new ATOM 0 HG12 ILE A 719 33.505 1.905 19.236 1.00 1.00 H new ATOM 0 HG13 ILE A 719 32.795 2.350 17.697 1.00 1.00 H new ATOM 0 HG21 ILE A 719 35.907 3.604 19.410 1.00 1.00 H new ATOM 0 HG22 ILE A 719 35.142 5.108 19.975 1.00 1.00 H new ATOM 0 HG23 ILE A 719 34.618 3.540 20.635 1.00 1.00 H new ATOM 0 HD11 ILE A 719 34.731 0.834 17.363 1.00 1.00 H new ATOM 0 HD12 ILE A 719 35.064 2.434 16.659 1.00 1.00 H new ATOM 0 HD13 ILE A 719 35.785 1.982 18.222 1.00 1.00 H new ATOM 563 N THR A 720 33.021 6.949 18.851 1.00 1.00 N ATOM 564 CA THR A 720 33.270 8.314 19.305 1.00 1.00 C ATOM 565 C THR A 720 32.107 8.830 20.155 1.00 1.00 C ATOM 566 O THR A 720 32.310 9.502 21.166 1.00 1.00 O ATOM 567 CB THR A 720 33.464 9.234 18.098 1.00 1.00 C ATOM 568 OG1 THR A 720 34.398 8.647 17.204 1.00 1.00 O ATOM 569 CG2 THR A 720 33.984 10.593 18.568 1.00 1.00 C ATOM 0 H THR A 720 32.970 6.844 17.838 1.00 1.00 H new ATOM 0 HA THR A 720 34.173 8.310 19.916 1.00 1.00 H new ATOM 0 HB THR A 720 32.511 9.372 17.587 1.00 1.00 H new ATOM 0 HG1 THR A 720 33.960 7.932 16.697 1.00 1.00 H new ATOM 0 HG21 THR A 720 34.122 11.247 17.707 1.00 1.00 H new ATOM 0 HG22 THR A 720 33.264 11.041 19.253 1.00 1.00 H new ATOM 0 HG23 THR A 720 34.937 10.461 19.079 1.00 1.00 H new ATOM 577 N ILE A 721 30.886 8.526 19.718 1.00 1.00 N ATOM 578 CA ILE A 721 29.666 8.962 20.398 1.00 1.00 C ATOM 579 C ILE A 721 29.525 8.384 21.807 1.00 1.00 C ATOM 580 O ILE A 721 29.111 9.093 22.724 1.00 1.00 O ATOM 581 CB ILE A 721 28.443 8.594 19.557 1.00 1.00 C ATOM 582 CG1 ILE A 721 28.416 9.473 18.303 1.00 1.00 C ATOM 583 CG2 ILE A 721 27.167 8.817 20.372 1.00 1.00 C ATOM 584 CD1 ILE A 721 27.374 8.939 17.319 1.00 1.00 C ATOM 0 H ILE A 721 30.714 7.969 18.881 1.00 1.00 H new ATOM 0 HA ILE A 721 29.735 10.044 20.508 1.00 1.00 H new ATOM 0 HB ILE A 721 28.499 7.544 19.269 1.00 1.00 H new ATOM 0 HG12 ILE A 721 28.180 10.502 18.574 1.00 1.00 H new ATOM 0 HG13 ILE A 721 29.400 9.484 17.834 1.00 1.00 H new ATOM 0 HG21 ILE A 721 26.299 8.553 19.768 1.00 1.00 H new ATOM 0 HG22 ILE A 721 27.192 8.192 21.265 1.00 1.00 H new ATOM 0 HG23 ILE A 721 27.101 9.865 20.665 1.00 1.00 H new ATOM 0 HD11 ILE A 721 27.359 9.568 16.429 1.00 1.00 H new ATOM 0 HD12 ILE A 721 27.629 7.917 17.038 1.00 1.00 H new ATOM 0 HD13 ILE A 721 26.390 8.951 17.789 1.00 1.00 H new ATOM 596 N HIS A 722 29.857 7.110 21.991 1.00 1.00 N ATOM 597 CA HIS A 722 29.736 6.511 23.321 1.00 1.00 C ATOM 598 C HIS A 722 30.482 7.357 24.347 1.00 1.00 C ATOM 599 O HIS A 722 29.964 7.614 25.434 1.00 1.00 O ATOM 600 CB HIS A 722 30.319 5.097 23.331 1.00 1.00 C ATOM 601 CG HIS A 722 29.390 4.152 22.620 1.00 1.00 C ATOM 602 ND1 HIS A 722 29.280 4.122 21.240 1.00 1.00 N ATOM 603 CD2 HIS A 722 28.531 3.188 23.086 1.00 1.00 C ATOM 604 CE1 HIS A 722 28.384 3.169 20.925 1.00 1.00 C ATOM 605 NE2 HIS A 722 27.896 2.569 22.014 1.00 1.00 N ATOM 0 H HIS A 722 30.202 6.486 21.262 1.00 1.00 H new ATOM 0 HA HIS A 722 28.677 6.467 23.576 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.295 5.094 22.846 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.472 4.765 24.358 1.00 1.00 H new ATOM 0 HD1 HIS A 722 29.786 4.715 20.582 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.372 2.947 24.127 1.00 1.00 H new ATOM 0 HE1 HIS A 722 28.095 2.920 19.915 1.00 1.00 H new