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 99:sc= 1.19 USER MOD Single : A 701 MET CE :methyl 160:sc= -0.0633 (180deg=-0.631) USER MOD Single : A 716 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot 86:sc= 0.948 USER MOD Single : A 722 HIS : no HE2:sc= 0.296 K(o=0.3,f=-8.4!) USER MOD ----------------------------------------------------------------- ATOM 150 N VAL A 695 35.147 -7.071 -16.096 1.00 1.00 N ATOM 151 CA VAL A 695 34.297 -5.962 -15.675 1.00 1.00 C ATOM 152 C VAL A 695 33.373 -6.380 -14.536 1.00 1.00 C ATOM 153 O VAL A 695 33.187 -5.634 -13.577 1.00 1.00 O ATOM 154 CB VAL A 695 33.465 -5.475 -16.862 1.00 1.00 C ATOM 155 CG1 VAL A 695 32.497 -4.380 -16.404 1.00 1.00 C ATOM 156 CG2 VAL A 695 34.396 -4.910 -17.935 1.00 1.00 C ATOM 0 HA VAL A 695 34.937 -5.155 -15.317 1.00 1.00 H new ATOM 0 HB VAL A 695 32.896 -6.311 -17.269 1.00 1.00 H new ATOM 0 HG11 VAL A 695 31.907 -4.037 -17.254 1.00 1.00 H new ATOM 0 HG12 VAL A 695 31.832 -4.779 -15.638 1.00 1.00 H new ATOM 0 HG13 VAL A 695 33.062 -3.543 -15.993 1.00 1.00 H new ATOM 0 HG21 VAL A 695 33.805 -4.562 -18.783 1.00 1.00 H new ATOM 0 HG22 VAL A 695 34.964 -4.076 -17.522 1.00 1.00 H new ATOM 0 HG23 VAL A 695 35.083 -5.688 -18.267 1.00 1.00 H new ATOM 166 N VAL A 696 32.784 -7.562 -14.656 1.00 1.00 N ATOM 167 CA VAL A 696 31.860 -8.056 -13.638 1.00 1.00 C ATOM 168 C VAL A 696 32.559 -8.367 -12.312 1.00 1.00 C ATOM 169 O VAL A 696 32.076 -7.966 -11.253 1.00 1.00 O ATOM 170 CB VAL A 696 31.169 -9.314 -14.160 1.00 1.00 C ATOM 171 CG1 VAL A 696 30.244 -9.876 -13.075 1.00 1.00 C ATOM 172 CG2 VAL A 696 30.356 -8.960 -15.406 1.00 1.00 C ATOM 0 H VAL A 696 32.927 -8.195 -15.443 1.00 1.00 H new ATOM 0 HA VAL A 696 31.132 -7.269 -13.441 1.00 1.00 H new ATOM 0 HB VAL A 696 31.915 -10.066 -14.417 1.00 1.00 H new ATOM 0 HG11 VAL A 696 29.750 -10.774 -13.447 1.00 1.00 H new ATOM 0 HG12 VAL A 696 30.830 -10.124 -12.190 1.00 1.00 H new ATOM 0 HG13 VAL A 696 29.493 -9.130 -12.815 1.00 1.00 H new ATOM 0 HG21 VAL A 696 29.860 -9.854 -15.783 1.00 1.00 H new ATOM 0 HG22 VAL A 696 29.607 -8.210 -15.151 1.00 1.00 H new ATOM 0 HG23 VAL A 696 31.020 -8.563 -16.173 1.00 1.00 H new ATOM 182 N LEU A 697 33.690 -9.067 -12.360 1.00 1.00 N ATOM 183 CA LEU A 697 34.401 -9.385 -11.120 1.00 1.00 C ATOM 184 C LEU A 697 34.877 -8.112 -10.425 1.00 1.00 C ATOM 185 O LEU A 697 34.770 -7.990 -9.205 1.00 1.00 O ATOM 186 CB LEU A 697 35.612 -10.284 -11.401 1.00 1.00 C ATOM 187 CG LEU A 697 35.205 -11.764 -11.339 1.00 1.00 C ATOM 188 CD1 LEU A 697 34.862 -12.162 -9.897 1.00 1.00 C ATOM 189 CD2 LEU A 697 33.988 -12.007 -12.229 1.00 1.00 C ATOM 0 H LEU A 697 34.125 -9.416 -13.214 1.00 1.00 H new ATOM 0 HA LEU A 697 33.704 -9.912 -10.469 1.00 1.00 H new ATOM 0 HB2 LEU A 697 36.024 -10.054 -12.384 1.00 1.00 H new ATOM 0 HB3 LEU A 697 36.398 -10.085 -10.672 1.00 1.00 H new ATOM 0 HG LEU A 697 36.042 -12.368 -11.690 1.00 1.00 H new ATOM 0 HD11 LEU A 697 34.575 -13.213 -9.868 1.00 1.00 H new ATOM 0 HD12 LEU A 697 35.732 -12.005 -9.260 1.00 1.00 H new ATOM 0 HD13 LEU A 697 34.034 -11.550 -9.538 1.00 1.00 H new ATOM 0 HD21 LEU A 697 33.705 -13.059 -12.180 1.00 1.00 H new ATOM 0 HD22 LEU A 697 33.157 -11.391 -11.885 1.00 1.00 H new ATOM 0 HD23 LEU A 697 34.232 -11.745 -13.258 1.00 1.00 H new ATOM 201 N LEU A 698 35.413 -7.171 -11.192 1.00 1.00 N ATOM 202 CA LEU A 698 35.906 -5.926 -10.613 1.00 1.00 C ATOM 203 C LEU A 698 34.765 -5.138 -9.981 1.00 1.00 C ATOM 204 O LEU A 698 34.897 -4.617 -8.874 1.00 1.00 O ATOM 205 CB LEU A 698 36.575 -5.078 -11.700 1.00 1.00 C ATOM 206 CG LEU A 698 37.892 -5.738 -12.136 1.00 1.00 C ATOM 207 CD1 LEU A 698 38.449 -5.018 -13.370 1.00 1.00 C ATOM 208 CD2 LEU A 698 38.919 -5.671 -10.994 1.00 1.00 C ATOM 0 H LEU A 698 35.517 -7.243 -12.204 1.00 1.00 H new ATOM 0 HA LEU A 698 36.634 -6.169 -9.839 1.00 1.00 H new ATOM 0 HB2 LEU A 698 35.908 -4.975 -12.556 1.00 1.00 H new ATOM 0 HB3 LEU A 698 36.768 -4.073 -11.324 1.00 1.00 H new ATOM 0 HG LEU A 698 37.699 -6.782 -12.382 1.00 1.00 H new ATOM 0 HD11 LEU A 698 39.383 -5.489 -13.676 1.00 1.00 H new ATOM 0 HD12 LEU A 698 37.727 -5.081 -14.184 1.00 1.00 H new ATOM 0 HD13 LEU A 698 38.633 -3.971 -13.128 1.00 1.00 H new ATOM 0 HD21 LEU A 698 39.849 -6.141 -11.313 1.00 1.00 H new ATOM 0 HD22 LEU A 698 39.109 -4.629 -10.736 1.00 1.00 H new ATOM 0 HD23 LEU A 698 38.528 -6.195 -10.122 1.00 1.00 H new ATOM 220 N SER A 699 33.648 -5.062 -10.693 1.00 1.00 N ATOM 221 CA SER A 699 32.500 -4.332 -10.181 1.00 1.00 C ATOM 222 C SER A 699 32.046 -4.926 -8.854 1.00 1.00 C ATOM 223 O SER A 699 31.775 -4.195 -7.901 1.00 1.00 O ATOM 224 CB SER A 699 31.358 -4.372 -11.192 1.00 1.00 C ATOM 225 OG SER A 699 31.820 -3.859 -12.436 1.00 1.00 O ATOM 0 H SER A 699 33.515 -5.489 -11.610 1.00 1.00 H new ATOM 0 HA SER A 699 32.790 -3.294 -10.019 1.00 1.00 H new ATOM 0 HB2 SER A 699 31.001 -5.394 -11.316 1.00 1.00 H new ATOM 0 HB3 SER A 699 30.516 -3.782 -10.831 1.00 1.00 H new ATOM 0 HG SER A 699 32.056 -4.603 -13.029 1.00 1.00 H new ATOM 231 N VAL A 700 31.983 -6.252 -8.785 1.00 1.00 N ATOM 232 CA VAL A 700 31.582 -6.910 -7.551 1.00 1.00 C ATOM 233 C VAL A 700 32.620 -6.632 -6.463 1.00 1.00 C ATOM 234 O VAL A 700 32.271 -6.299 -5.330 1.00 1.00 O ATOM 235 CB VAL A 700 31.444 -8.417 -7.780 1.00 1.00 C ATOM 236 CG1 VAL A 700 31.171 -9.111 -6.443 1.00 1.00 C ATOM 237 CG2 VAL A 700 30.282 -8.676 -8.746 1.00 1.00 C ATOM 0 H VAL A 700 32.201 -6.882 -9.557 1.00 1.00 H new ATOM 0 HA VAL A 700 30.616 -6.518 -7.231 1.00 1.00 H new ATOM 0 HB VAL A 700 32.366 -8.812 -8.208 1.00 1.00 H new ATOM 0 HG11 VAL A 700 31.072 -10.185 -6.604 1.00 1.00 H new ATOM 0 HG12 VAL A 700 31.998 -8.921 -5.759 1.00 1.00 H new ATOM 0 HG13 VAL A 700 30.248 -8.722 -6.013 1.00 1.00 H new ATOM 0 HG21 VAL A 700 30.179 -9.748 -8.913 1.00 1.00 H new ATOM 0 HG22 VAL A 700 29.359 -8.285 -8.318 1.00 1.00 H new ATOM 0 HG23 VAL A 700 30.480 -8.179 -9.695 1.00 1.00 H new ATOM 247 N MET A 701 33.899 -6.773 -6.810 1.00 1.00 N ATOM 248 CA MET A 701 34.978 -6.534 -5.853 1.00 1.00 C ATOM 249 C MET A 701 34.971 -5.082 -5.392 1.00 1.00 C ATOM 250 O MET A 701 35.182 -4.793 -4.214 1.00 1.00 O ATOM 251 CB MET A 701 36.325 -6.842 -6.513 1.00 1.00 C ATOM 252 CG MET A 701 36.509 -8.358 -6.616 1.00 1.00 C ATOM 253 SD MET A 701 38.015 -8.729 -7.556 1.00 1.00 S ATOM 254 CE MET A 701 39.228 -8.165 -6.335 1.00 1.00 C ATOM 0 H MET A 701 34.212 -7.050 -7.741 1.00 1.00 H new ATOM 0 HA MET A 701 34.827 -7.183 -4.990 1.00 1.00 H new ATOM 0 HB2 MET A 701 36.367 -6.392 -7.505 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.136 -6.405 -5.930 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.574 -8.795 -5.619 1.00 1.00 H new ATOM 0 HG3 MET A 701 35.644 -8.807 -7.105 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.197 -8.617 -6.549 1.00 1.00 H new ATOM 0 HE2 MET A 701 39.315 -7.080 -6.383 1.00 1.00 H new ATOM 0 HE3 MET A 701 38.903 -8.459 -5.337 1.00 1.00 H new ATOM 264 N GLY A 702 34.716 -4.170 -6.325 1.00 1.00 N ATOM 265 CA GLY A 702 34.670 -2.757 -5.984 1.00 1.00 C ATOM 266 C GLY A 702 33.568 -2.520 -4.962 1.00 1.00 C ATOM 267 O GLY A 702 33.743 -1.779 -3.995 1.00 1.00 O ATOM 0 H GLY A 702 34.541 -4.381 -7.307 1.00 1.00 H new ATOM 0 HA2 GLY A 702 35.631 -2.438 -5.580 1.00 1.00 H new ATOM 0 HA3 GLY A 702 34.486 -2.161 -6.878 1.00 1.00 H new ATOM 271 N ALA A 703 32.423 -3.157 -5.200 1.00 1.00 N ATOM 272 CA ALA A 703 31.281 -3.014 -4.306 1.00 1.00 C ATOM 273 C ALA A 703 31.646 -3.463 -2.893 1.00 1.00 C ATOM 274 O ALA A 703 31.197 -2.865 -1.915 1.00 1.00 O ATOM 275 CB ALA A 703 30.108 -3.855 -4.819 1.00 1.00 C ATOM 0 H ALA A 703 32.264 -3.772 -5.998 1.00 1.00 H new ATOM 0 HA ALA A 703 30.994 -1.963 -4.280 1.00 1.00 H new ATOM 0 HB1 ALA A 703 29.258 -3.743 -4.146 1.00 1.00 H new ATOM 0 HB2 ALA A 703 29.827 -3.518 -5.817 1.00 1.00 H new ATOM 0 HB3 ALA A 703 30.403 -4.904 -4.860 1.00 1.00 H new ATOM 281 N ILE A 704 32.458 -4.518 -2.797 1.00 1.00 N ATOM 282 CA ILE A 704 32.867 -5.031 -1.489 1.00 1.00 C ATOM 283 C ILE A 704 33.691 -3.985 -0.747 1.00 1.00 C ATOM 284 O ILE A 704 33.507 -3.765 0.448 1.00 1.00 O ATOM 285 CB ILE A 704 33.713 -6.302 -1.651 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.838 -7.448 -2.188 1.00 1.00 C ATOM 287 CG2 ILE A 704 34.304 -6.697 -0.292 1.00 1.00 C ATOM 288 CD1 ILE A 704 33.713 -8.656 -2.561 1.00 1.00 C ATOM 0 H ILE A 704 32.840 -5.026 -3.595 1.00 1.00 H new ATOM 0 HA ILE A 704 31.966 -5.263 -0.920 1.00 1.00 H new ATOM 0 HB ILE A 704 34.520 -6.110 -2.358 1.00 1.00 H new ATOM 0 HG12 ILE A 704 32.106 -7.739 -1.435 1.00 1.00 H new ATOM 0 HG13 ILE A 704 32.280 -7.110 -3.062 1.00 1.00 H new ATOM 0 HG21 ILE A 704 34.905 -7.599 -0.405 1.00 1.00 H new ATOM 0 HG22 ILE A 704 34.931 -5.887 0.081 1.00 1.00 H new ATOM 0 HG23 ILE A 704 33.496 -6.885 0.415 1.00 1.00 H new ATOM 0 HD11 ILE A 704 33.081 -9.460 -2.940 1.00 1.00 H new ATOM 0 HD12 ILE A 704 34.428 -8.364 -3.330 1.00 1.00 H new ATOM 0 HD13 ILE A 704 34.251 -9.002 -1.678 1.00 1.00 H new ATOM 300 N LEU A 705 34.621 -3.359 -1.457 1.00 1.00 N ATOM 301 CA LEU A 705 35.485 -2.357 -0.845 1.00 1.00 C ATOM 302 C LEU A 705 34.694 -1.143 -0.363 1.00 1.00 C ATOM 303 O LEU A 705 34.933 -0.644 0.734 1.00 1.00 O ATOM 304 CB LEU A 705 36.541 -1.890 -1.854 1.00 1.00 C ATOM 305 CG LEU A 705 37.486 -3.047 -2.214 1.00 1.00 C ATOM 306 CD1 LEU A 705 38.471 -2.586 -3.292 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.271 -3.497 -0.978 1.00 1.00 C ATOM 0 H LEU A 705 34.796 -3.525 -2.448 1.00 1.00 H new ATOM 0 HA LEU A 705 35.962 -2.823 0.017 1.00 1.00 H new ATOM 0 HB2 LEU A 705 36.053 -1.517 -2.754 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.113 -1.062 -1.435 1.00 1.00 H new ATOM 0 HG LEU A 705 36.892 -3.882 -2.585 1.00 1.00 H new ATOM 0 HD11 LEU A 705 39.141 -3.407 -3.547 1.00 1.00 H new ATOM 0 HD12 LEU A 705 37.920 -2.278 -4.180 1.00 1.00 H new ATOM 0 HD13 LEU A 705 39.054 -1.745 -2.917 1.00 1.00 H new ATOM 0 HD21 LEU A 705 38.936 -4.317 -1.248 1.00 1.00 H new ATOM 0 HD22 LEU A 705 38.860 -2.662 -0.597 1.00 1.00 H new ATOM 0 HD23 LEU A 705 37.576 -3.832 -0.208 1.00 1.00 H new ATOM 319 N LEU A 706 33.767 -0.652 -1.187 1.00 1.00 N ATOM 320 CA LEU A 706 32.982 0.526 -0.820 1.00 1.00 C ATOM 321 C LEU A 706 32.084 0.283 0.388 1.00 1.00 C ATOM 322 O LEU A 706 31.971 1.151 1.252 1.00 1.00 O ATOM 323 CB LEU A 706 32.125 0.993 -2.005 1.00 1.00 C ATOM 324 CG LEU A 706 32.906 1.994 -2.870 1.00 1.00 C ATOM 325 CD1 LEU A 706 34.133 1.322 -3.492 1.00 1.00 C ATOM 326 CD2 LEU A 706 31.991 2.506 -3.988 1.00 1.00 C ATOM 0 H LEU A 706 33.544 -1.046 -2.101 1.00 1.00 H new ATOM 0 HA LEU A 706 33.699 1.302 -0.549 1.00 1.00 H new ATOM 0 HB2 LEU A 706 31.829 0.135 -2.608 1.00 1.00 H new ATOM 0 HB3 LEU A 706 31.209 1.456 -1.639 1.00 1.00 H new ATOM 0 HG LEU A 706 33.239 2.822 -2.243 1.00 1.00 H new ATOM 0 HD11 LEU A 706 34.674 2.046 -4.101 1.00 1.00 H new ATOM 0 HD12 LEU A 706 34.786 0.953 -2.701 1.00 1.00 H new ATOM 0 HD13 LEU A 706 33.813 0.488 -4.117 1.00 1.00 H new ATOM 0 HD21 LEU A 706 32.537 3.218 -4.608 1.00 1.00 H new ATOM 0 HD22 LEU A 706 31.662 1.667 -4.602 1.00 1.00 H new ATOM 0 HD23 LEU A 706 31.122 2.998 -3.551 1.00 1.00 H new ATOM 338 N ILE A 707 31.452 -0.882 0.465 1.00 1.00 N ATOM 339 CA ILE A 707 30.583 -1.166 1.605 1.00 1.00 C ATOM 340 C ILE A 707 31.408 -1.378 2.875 1.00 1.00 C ATOM 341 O ILE A 707 31.013 -0.956 3.961 1.00 1.00 O ATOM 342 CB ILE A 707 29.690 -2.383 1.330 1.00 1.00 C ATOM 343 CG1 ILE A 707 28.711 -2.550 2.494 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.543 -3.642 1.174 1.00 1.00 C ATOM 345 CD1 ILE A 707 27.642 -3.582 2.137 1.00 1.00 C ATOM 0 H ILE A 707 31.520 -1.628 -0.227 1.00 1.00 H new ATOM 0 HA ILE A 707 29.936 -0.302 1.756 1.00 1.00 H new ATOM 0 HB ILE A 707 29.137 -2.229 0.403 1.00 1.00 H new ATOM 0 HG12 ILE A 707 29.248 -2.866 3.389 1.00 1.00 H new ATOM 0 HG13 ILE A 707 28.242 -1.594 2.725 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.896 -4.498 0.979 1.00 1.00 H new ATOM 0 HG22 ILE A 707 31.234 -3.512 0.341 1.00 1.00 H new ATOM 0 HG23 ILE A 707 31.108 -3.815 2.090 1.00 1.00 H new ATOM 0 HD11 ILE A 707 26.950 -3.693 2.972 1.00 1.00 H new ATOM 0 HD12 ILE A 707 27.095 -3.249 1.255 1.00 1.00 H new ATOM 0 HD13 ILE A 707 28.117 -4.541 1.929 1.00 1.00 H new ATOM 357 N GLY A 708 32.553 -2.039 2.725 1.00 1.00 N ATOM 358 CA GLY A 708 33.410 -2.293 3.877 1.00 1.00 C ATOM 359 C GLY A 708 33.918 -0.982 4.475 1.00 1.00 C ATOM 360 O GLY A 708 33.945 -0.817 5.695 1.00 1.00 O ATOM 0 H GLY A 708 32.902 -2.401 1.838 1.00 1.00 H new ATOM 0 HA2 GLY A 708 32.856 -2.852 4.632 1.00 1.00 H new ATOM 0 HA3 GLY A 708 34.255 -2.913 3.578 1.00 1.00 H new ATOM 364 N LEU A 709 34.319 -0.052 3.616 1.00 1.00 N ATOM 365 CA LEU A 709 34.818 1.234 4.091 1.00 1.00 C ATOM 366 C LEU A 709 33.724 1.986 4.838 1.00 1.00 C ATOM 367 O LEU A 709 33.974 2.570 5.893 1.00 1.00 O ATOM 368 CB LEU A 709 35.303 2.082 2.913 1.00 1.00 C ATOM 369 CG LEU A 709 36.594 1.487 2.337 1.00 1.00 C ATOM 370 CD1 LEU A 709 36.945 2.196 1.026 1.00 1.00 C ATOM 371 CD2 LEU A 709 37.750 1.659 3.331 1.00 1.00 C ATOM 0 H LEU A 709 34.309 -0.161 2.602 1.00 1.00 H new ATOM 0 HA LEU A 709 35.651 1.048 4.769 1.00 1.00 H new ATOM 0 HB2 LEU A 709 34.534 2.121 2.141 1.00 1.00 H new ATOM 0 HB3 LEU A 709 35.479 3.107 3.240 1.00 1.00 H new ATOM 0 HG LEU A 709 36.438 0.424 2.152 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.863 1.772 0.618 1.00 1.00 H new ATOM 0 HD12 LEU A 709 36.133 2.061 0.311 1.00 1.00 H new ATOM 0 HD13 LEU A 709 37.089 3.260 1.215 1.00 1.00 H new ATOM 0 HD21 LEU A 709 38.660 1.232 2.909 1.00 1.00 H new ATOM 0 HD22 LEU A 709 37.905 2.720 3.529 1.00 1.00 H new ATOM 0 HD23 LEU A 709 37.508 1.148 4.263 1.00 1.00 H new ATOM 383 N ALA A 710 32.512 1.968 4.288 1.00 1.00 N ATOM 384 CA ALA A 710 31.407 2.660 4.940 1.00 1.00 C ATOM 385 C ALA A 710 31.188 2.081 6.331 1.00 1.00 C ATOM 386 O ALA A 710 30.897 2.807 7.281 1.00 1.00 O ATOM 387 CB ALA A 710 30.121 2.518 4.124 1.00 1.00 C ATOM 0 H ALA A 710 32.275 1.495 3.416 1.00 1.00 H new ATOM 0 HA ALA A 710 31.660 3.718 5.015 1.00 1.00 H new ATOM 0 HB1 ALA A 710 29.310 3.042 4.629 1.00 1.00 H new ATOM 0 HB2 ALA A 710 30.269 2.948 3.133 1.00 1.00 H new ATOM 0 HB3 ALA A 710 29.866 1.463 4.027 1.00 1.00 H new ATOM 393 N ALA A 711 31.340 0.767 6.440 1.00 1.00 N ATOM 394 CA ALA A 711 31.163 0.104 7.723 1.00 1.00 C ATOM 395 C ALA A 711 32.220 0.586 8.714 1.00 1.00 C ATOM 396 O ALA A 711 31.929 0.794 9.892 1.00 1.00 O ATOM 397 CB ALA A 711 31.258 -1.415 7.548 1.00 1.00 C ATOM 0 H ALA A 711 31.582 0.148 5.666 1.00 1.00 H new ATOM 0 HA ALA A 711 30.176 0.352 8.114 1.00 1.00 H new ATOM 0 HB1 ALA A 711 31.124 -1.902 8.514 1.00 1.00 H new ATOM 0 HB2 ALA A 711 30.481 -1.751 6.862 1.00 1.00 H new ATOM 0 HB3 ALA A 711 32.236 -1.674 7.144 1.00 1.00 H new ATOM 403 N LEU A 712 33.449 0.753 8.232 1.00 1.00 N ATOM 404 CA LEU A 712 34.543 1.200 9.088 1.00 1.00 C ATOM 405 C LEU A 712 34.268 2.587 9.661 1.00 1.00 C ATOM 406 O LEU A 712 34.495 2.830 10.846 1.00 1.00 O ATOM 407 CB LEU A 712 35.845 1.237 8.283 1.00 1.00 C ATOM 408 CG LEU A 712 36.286 -0.194 7.953 1.00 1.00 C ATOM 409 CD1 LEU A 712 37.462 -0.157 6.973 1.00 1.00 C ATOM 410 CD2 LEU A 712 36.714 -0.923 9.235 1.00 1.00 C ATOM 0 H LEU A 712 33.711 0.587 7.260 1.00 1.00 H new ATOM 0 HA LEU A 712 34.632 0.496 9.915 1.00 1.00 H new ATOM 0 HB2 LEU A 712 35.700 1.805 7.364 1.00 1.00 H new ATOM 0 HB3 LEU A 712 36.623 1.746 8.853 1.00 1.00 H new ATOM 0 HG LEU A 712 35.449 -0.726 7.501 1.00 1.00 H new ATOM 0 HD11 LEU A 712 37.774 -1.175 6.740 1.00 1.00 H new ATOM 0 HD12 LEU A 712 37.156 0.348 6.057 1.00 1.00 H new ATOM 0 HD13 LEU A 712 38.295 0.383 7.424 1.00 1.00 H new ATOM 0 HD21 LEU A 712 37.025 -1.938 8.990 1.00 1.00 H new ATOM 0 HD22 LEU A 712 37.545 -0.390 9.696 1.00 1.00 H new ATOM 0 HD23 LEU A 712 35.875 -0.959 9.930 1.00 1.00 H new ATOM 422 N LEU A 713 33.765 3.488 8.823 1.00 1.00 N ATOM 423 CA LEU A 713 33.454 4.840 9.283 1.00 1.00 C ATOM 424 C LEU A 713 32.267 4.820 10.250 1.00 1.00 C ATOM 425 O LEU A 713 32.260 5.524 11.258 1.00 1.00 O ATOM 426 CB LEU A 713 33.130 5.741 8.089 1.00 1.00 C ATOM 427 CG LEU A 713 34.387 5.967 7.232 1.00 1.00 C ATOM 428 CD1 LEU A 713 33.983 6.689 5.947 1.00 1.00 C ATOM 429 CD2 LEU A 713 35.416 6.822 7.986 1.00 1.00 C ATOM 0 H LEU A 713 33.566 3.313 7.838 1.00 1.00 H new ATOM 0 HA LEU A 713 34.326 5.234 9.805 1.00 1.00 H new ATOM 0 HB2 LEU A 713 32.346 5.286 7.484 1.00 1.00 H new ATOM 0 HB3 LEU A 713 32.745 6.698 8.441 1.00 1.00 H new ATOM 0 HG LEU A 713 34.838 5.001 7.005 1.00 1.00 H new ATOM 0 HD11 LEU A 713 34.866 6.855 5.330 1.00 1.00 H new ATOM 0 HD12 LEU A 713 33.266 6.079 5.397 1.00 1.00 H new ATOM 0 HD13 LEU A 713 33.528 7.648 6.196 1.00 1.00 H new ATOM 0 HD21 LEU A 713 36.296 6.968 7.360 1.00 1.00 H new ATOM 0 HD22 LEU A 713 34.978 7.790 8.228 1.00 1.00 H new ATOM 0 HD23 LEU A 713 35.706 6.315 8.906 1.00 1.00 H new ATOM 441 N ILE A 714 31.272 3.991 9.935 1.00 1.00 N ATOM 442 CA ILE A 714 30.090 3.872 10.789 1.00 1.00 C ATOM 443 C ILE A 714 30.473 3.336 12.170 1.00 1.00 C ATOM 444 O ILE A 714 29.997 3.838 13.189 1.00 1.00 O ATOM 445 CB ILE A 714 29.039 2.955 10.140 1.00 1.00 C ATOM 446 CG1 ILE A 714 28.431 3.670 8.921 1.00 1.00 C ATOM 447 CG2 ILE A 714 27.942 2.638 11.158 1.00 1.00 C ATOM 448 CD1 ILE A 714 27.591 2.696 8.086 1.00 1.00 C ATOM 0 H ILE A 714 31.259 3.398 9.105 1.00 1.00 H new ATOM 0 HA ILE A 714 29.659 4.866 10.907 1.00 1.00 H new ATOM 0 HB ILE A 714 29.507 2.024 9.818 1.00 1.00 H new ATOM 0 HG12 ILE A 714 27.810 4.502 9.253 1.00 1.00 H new ATOM 0 HG13 ILE A 714 29.226 4.092 8.306 1.00 1.00 H new ATOM 0 HG21 ILE A 714 27.197 1.988 10.699 1.00 1.00 H new ATOM 0 HG22 ILE A 714 28.380 2.135 12.020 1.00 1.00 H new ATOM 0 HG23 ILE A 714 27.467 3.564 11.481 1.00 1.00 H new ATOM 0 HD11 ILE A 714 27.170 3.221 7.229 1.00 1.00 H new ATOM 0 HD12 ILE A 714 28.222 1.879 7.737 1.00 1.00 H new ATOM 0 HD13 ILE A 714 26.783 2.295 8.698 1.00 1.00 H new ATOM 460 N TRP A 715 31.336 2.319 12.198 1.00 1.00 N ATOM 461 CA TRP A 715 31.772 1.740 13.468 1.00 1.00 C ATOM 462 C TRP A 715 32.464 2.813 14.306 1.00 1.00 C ATOM 463 O TRP A 715 32.171 2.974 15.486 1.00 1.00 O ATOM 464 CB TRP A 715 32.751 0.589 13.193 1.00 1.00 C ATOM 465 CG TRP A 715 33.178 -0.097 14.465 1.00 1.00 C ATOM 466 CD1 TRP A 715 32.625 0.069 15.696 1.00 1.00 C ATOM 467 CD2 TRP A 715 34.264 -1.058 14.641 1.00 1.00 C ATOM 468 NE1 TRP A 715 33.291 -0.739 16.600 1.00 1.00 N ATOM 469 CE2 TRP A 715 34.312 -1.447 15.999 1.00 1.00 C ATOM 470 CE3 TRP A 715 35.201 -1.624 13.757 1.00 1.00 C ATOM 471 CZ2 TRP A 715 35.253 -2.366 16.465 1.00 1.00 C ATOM 472 CZ3 TRP A 715 36.152 -2.550 14.223 1.00 1.00 C ATOM 473 CH2 TRP A 715 36.177 -2.920 15.575 1.00 1.00 C ATOM 0 H TRP A 715 31.741 1.885 11.369 1.00 1.00 H new ATOM 0 HA TRP A 715 30.908 1.359 14.012 1.00 1.00 H new ATOM 0 HB2 TRP A 715 32.282 -0.136 12.528 1.00 1.00 H new ATOM 0 HB3 TRP A 715 33.629 0.974 12.675 1.00 1.00 H new ATOM 0 HD1 TRP A 715 31.800 0.725 15.930 1.00 1.00 H new ATOM 0 HE1 TRP A 715 33.056 -0.804 17.590 1.00 1.00 H new ATOM 0 HE3 TRP A 715 35.190 -1.346 12.714 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 35.267 -2.648 17.508 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 36.867 -2.978 13.536 1.00 1.00 H new ATOM 0 HH2 TRP A 715 36.909 -3.632 15.928 1.00 1.00 H new ATOM 484 N LYS A 716 33.398 3.530 13.692 1.00 1.00 N ATOM 485 CA LYS A 716 34.150 4.564 14.399 1.00 1.00 C ATOM 486 C LYS A 716 33.216 5.650 14.931 1.00 1.00 C ATOM 487 O LYS A 716 33.409 6.157 16.036 1.00 1.00 O ATOM 488 CB LYS A 716 35.204 5.164 13.443 1.00 1.00 C ATOM 489 CG LYS A 716 35.948 6.415 14.002 1.00 1.00 C ATOM 490 CD LYS A 716 37.036 6.106 15.071 1.00 1.00 C ATOM 491 CE LYS A 716 36.456 5.694 16.433 1.00 1.00 C ATOM 492 NZ LYS A 716 37.523 5.801 17.471 1.00 1.00 N ATOM 0 H LYS A 716 33.653 3.417 12.711 1.00 1.00 H new ATOM 0 HA LYS A 716 34.654 4.119 15.257 1.00 1.00 H new ATOM 0 HB2 LYS A 716 35.940 4.396 13.206 1.00 1.00 H new ATOM 0 HB3 LYS A 716 34.714 5.436 12.508 1.00 1.00 H new ATOM 0 HG2 LYS A 716 36.415 6.943 13.171 1.00 1.00 H new ATOM 0 HG3 LYS A 716 35.213 7.092 14.437 1.00 1.00 H new ATOM 0 HD2 LYS A 716 37.680 5.308 14.702 1.00 1.00 H new ATOM 0 HD3 LYS A 716 37.664 6.987 15.204 1.00 1.00 H new ATOM 0 HE2 LYS A 716 35.614 6.335 16.692 1.00 1.00 H new ATOM 0 HE3 LYS A 716 36.077 4.673 16.387 1.00 1.00 H new ATOM 0 HZ1 LYS A 716 37.137 5.523 18.396 1.00 1.00 H new ATOM 0 HZ2 LYS A 716 38.313 5.172 17.223 1.00 1.00 H new ATOM 0 HZ3 LYS A 716 37.864 6.782 17.519 1.00 1.00 H new ATOM 506 N LEU A 717 32.218 6.024 14.145 1.00 1.00 N ATOM 507 CA LEU A 717 31.294 7.070 14.566 1.00 1.00 C ATOM 508 C LEU A 717 30.544 6.672 15.842 1.00 1.00 C ATOM 509 O LEU A 717 30.389 7.492 16.746 1.00 1.00 O ATOM 510 CB LEU A 717 30.292 7.354 13.435 1.00 1.00 C ATOM 511 CG LEU A 717 29.324 8.477 13.840 1.00 1.00 C ATOM 512 CD1 LEU A 717 30.104 9.761 14.134 1.00 1.00 C ATOM 513 CD2 LEU A 717 28.339 8.738 12.698 1.00 1.00 C ATOM 0 H LEU A 717 32.027 5.627 13.225 1.00 1.00 H new ATOM 0 HA LEU A 717 31.870 7.970 14.784 1.00 1.00 H new ATOM 0 HB2 LEU A 717 30.828 7.638 12.529 1.00 1.00 H new ATOM 0 HB3 LEU A 717 29.731 6.449 13.203 1.00 1.00 H new ATOM 0 HG LEU A 717 28.781 8.172 14.735 1.00 1.00 H new ATOM 0 HD11 LEU A 717 29.410 10.551 14.420 1.00 1.00 H new ATOM 0 HD12 LEU A 717 30.806 9.582 14.949 1.00 1.00 H new ATOM 0 HD13 LEU A 717 30.653 10.065 13.243 1.00 1.00 H new ATOM 0 HD21 LEU A 717 27.652 9.534 12.985 1.00 1.00 H new ATOM 0 HD22 LEU A 717 28.888 9.036 11.805 1.00 1.00 H new ATOM 0 HD23 LEU A 717 27.774 7.829 12.490 1.00 1.00 H new ATOM 525 N LEU A 718 30.076 5.427 15.916 1.00 1.00 N ATOM 526 CA LEU A 718 29.342 4.972 17.104 1.00 1.00 C ATOM 527 C LEU A 718 30.239 4.981 18.348 1.00 1.00 C ATOM 528 O LEU A 718 29.821 5.420 19.417 1.00 1.00 O ATOM 529 CB LEU A 718 28.801 3.554 16.870 1.00 1.00 C ATOM 530 CG LEU A 718 27.693 3.590 15.805 1.00 1.00 C ATOM 531 CD1 LEU A 718 27.342 2.162 15.382 1.00 1.00 C ATOM 532 CD2 LEU A 718 26.434 4.269 16.366 1.00 1.00 C ATOM 0 H LEU A 718 30.187 4.724 15.185 1.00 1.00 H new ATOM 0 HA LEU A 718 28.513 5.660 17.274 1.00 1.00 H new ATOM 0 HB2 LEU A 718 29.607 2.896 16.547 1.00 1.00 H new ATOM 0 HB3 LEU A 718 28.410 3.146 17.802 1.00 1.00 H new ATOM 0 HG LEU A 718 28.054 4.156 14.946 1.00 1.00 H new ATOM 0 HD11 LEU A 718 26.556 2.189 14.627 1.00 1.00 H new ATOM 0 HD12 LEU A 718 28.226 1.677 14.968 1.00 1.00 H new ATOM 0 HD13 LEU A 718 26.993 1.601 16.249 1.00 1.00 H new ATOM 0 HD21 LEU A 718 25.658 4.287 15.600 1.00 1.00 H new ATOM 0 HD22 LEU A 718 26.076 3.713 17.232 1.00 1.00 H new ATOM 0 HD23 LEU A 718 26.673 5.290 16.664 1.00 1.00 H new ATOM 544 N ILE A 719 31.466 4.497 18.199 1.00 1.00 N ATOM 545 CA ILE A 719 32.411 4.455 19.325 1.00 1.00 C ATOM 546 C ILE A 719 32.756 5.850 19.848 1.00 1.00 C ATOM 547 O ILE A 719 32.829 6.064 21.059 1.00 1.00 O ATOM 548 CB ILE A 719 33.694 3.701 18.932 1.00 1.00 C ATOM 549 CG1 ILE A 719 33.502 2.183 19.128 1.00 1.00 C ATOM 550 CG2 ILE A 719 34.872 4.179 19.795 1.00 1.00 C ATOM 551 CD1 ILE A 719 32.170 1.713 18.539 1.00 1.00 C ATOM 0 H ILE A 719 31.834 4.130 17.322 1.00 1.00 H new ATOM 0 HA ILE A 719 31.915 3.918 20.134 1.00 1.00 H new ATOM 0 HB ILE A 719 33.907 3.905 17.883 1.00 1.00 H new ATOM 0 HG12 ILE A 719 34.323 1.646 18.653 1.00 1.00 H new ATOM 0 HG13 ILE A 719 33.537 1.944 20.191 1.00 1.00 H new ATOM 0 HG21 ILE A 719 35.775 3.639 19.509 1.00 1.00 H new ATOM 0 HG22 ILE A 719 35.024 5.248 19.643 1.00 1.00 H new ATOM 0 HG23 ILE A 719 34.654 3.990 20.846 1.00 1.00 H new ATOM 0 HD11 ILE A 719 32.063 0.639 18.692 1.00 1.00 H new ATOM 0 HD12 ILE A 719 31.350 2.234 19.033 1.00 1.00 H new ATOM 0 HD13 ILE A 719 32.147 1.931 17.471 1.00 1.00 H new ATOM 563 N THR A 720 32.961 6.796 18.942 1.00 1.00 N ATOM 564 CA THR A 720 33.288 8.166 19.334 1.00 1.00 C ATOM 565 C THR A 720 32.145 8.777 20.144 1.00 1.00 C ATOM 566 O THR A 720 32.370 9.476 21.132 1.00 1.00 O ATOM 567 CB THR A 720 33.545 9.021 18.092 1.00 1.00 C ATOM 568 OG1 THR A 720 34.401 8.318 17.205 1.00 1.00 O ATOM 569 CG2 THR A 720 34.210 10.339 18.499 1.00 1.00 C ATOM 0 H THR A 720 32.908 6.644 17.935 1.00 1.00 H new ATOM 0 HA THR A 720 34.187 8.142 19.950 1.00 1.00 H new ATOM 0 HB THR A 720 32.597 9.232 17.598 1.00 1.00 H new ATOM 0 HG1 THR A 720 33.866 7.732 16.629 1.00 1.00 H new ATOM 0 HG21 THR A 720 34.391 10.945 17.611 1.00 1.00 H new ATOM 0 HG22 THR A 720 33.555 10.882 19.181 1.00 1.00 H new ATOM 0 HG23 THR A 720 35.158 10.130 18.995 1.00 1.00 H new ATOM 577 N ILE A 721 30.920 8.519 19.699 1.00 1.00 N ATOM 578 CA ILE A 721 29.719 9.046 20.344 1.00 1.00 C ATOM 579 C ILE A 721 29.550 8.521 21.772 1.00 1.00 C ATOM 580 O ILE A 721 29.125 9.265 22.657 1.00 1.00 O ATOM 581 CB ILE A 721 28.483 8.701 19.504 1.00 1.00 C ATOM 582 CG1 ILE A 721 28.512 9.504 18.193 1.00 1.00 C ATOM 583 CG2 ILE A 721 27.211 9.041 20.287 1.00 1.00 C ATOM 584 CD1 ILE A 721 27.839 10.869 18.387 1.00 1.00 C ATOM 0 H ILE A 721 30.730 7.939 18.882 1.00 1.00 H new ATOM 0 HA ILE A 721 29.829 10.128 20.409 1.00 1.00 H new ATOM 0 HB ILE A 721 28.489 7.635 19.277 1.00 1.00 H new ATOM 0 HG12 ILE A 721 29.543 9.643 17.867 1.00 1.00 H new ATOM 0 HG13 ILE A 721 28.001 8.948 17.407 1.00 1.00 H new ATOM 0 HG21 ILE A 721 26.336 8.794 19.685 1.00 1.00 H new ATOM 0 HG22 ILE A 721 27.189 8.466 21.213 1.00 1.00 H new ATOM 0 HG23 ILE A 721 27.201 10.106 20.521 1.00 1.00 H new ATOM 0 HD11 ILE A 721 27.868 11.425 17.450 1.00 1.00 H new ATOM 0 HD12 ILE A 721 26.802 10.724 18.691 1.00 1.00 H new ATOM 0 HD13 ILE A 721 28.368 11.429 19.158 1.00 1.00 H new ATOM 596 N HIS A 722 29.869 7.250 22.002 1.00 1.00 N ATOM 597 CA HIS A 722 29.723 6.698 23.351 1.00 1.00 C ATOM 598 C HIS A 722 30.457 7.568 24.363 1.00 1.00 C ATOM 599 O HIS A 722 29.956 7.789 25.462 1.00 1.00 O ATOM 600 CB HIS A 722 30.278 5.273 23.428 1.00 1.00 C ATOM 601 CG HIS A 722 29.326 4.316 22.773 1.00 1.00 C ATOM 602 ND1 HIS A 722 29.128 4.294 21.406 1.00 1.00 N ATOM 603 CD2 HIS A 722 28.531 3.322 23.285 1.00 1.00 C ATOM 604 CE1 HIS A 722 28.246 3.315 21.138 1.00 1.00 C ATOM 605 NE2 HIS A 722 27.849 2.689 22.249 1.00 1.00 N ATOM 0 H HIS A 722 30.219 6.599 21.299 1.00 1.00 H new ATOM 0 HA HIS A 722 28.658 6.678 23.584 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.250 5.225 22.937 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.433 4.990 24.469 1.00 1.00 H new ATOM 0 HD1 HIS A 722 29.571 4.909 20.723 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.447 3.069 24.332 1.00 1.00 H new ATOM 0 HE1 HIS A 722 27.901 3.065 20.146 1.00 1.00 H new