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 86:sc= 1.23 USER MOD Single : A 701 MET CE :methyl 156:sc= -0.157 (180deg=-1.18) USER MOD Single : A 716 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot 76:sc= 0.538 USER MOD Single : A 722 HIS : no HE2:sc= 0.541 K(o=0.54,f=-8.6!) USER MOD ----------------------------------------------------------------- ATOM 150 N VAL A 695 35.240 -7.354 -16.305 1.00 1.00 N ATOM 151 CA VAL A 695 34.493 -6.160 -15.949 1.00 1.00 C ATOM 152 C VAL A 695 33.559 -6.477 -14.794 1.00 1.00 C ATOM 153 O VAL A 695 33.416 -5.690 -13.859 1.00 1.00 O ATOM 154 CB VAL A 695 33.677 -5.678 -17.146 1.00 1.00 C ATOM 155 CG1 VAL A 695 32.795 -4.500 -16.731 1.00 1.00 C ATOM 156 CG2 VAL A 695 34.625 -5.232 -18.256 1.00 1.00 C ATOM 0 HA VAL A 695 35.190 -5.376 -15.654 1.00 1.00 H new ATOM 0 HB VAL A 695 33.046 -6.492 -17.504 1.00 1.00 H new ATOM 0 HG11 VAL A 695 32.215 -4.160 -17.589 1.00 1.00 H new ATOM 0 HG12 VAL A 695 32.118 -4.814 -15.937 1.00 1.00 H new ATOM 0 HG13 VAL A 695 33.423 -3.685 -16.371 1.00 1.00 H new ATOM 0 HG21 VAL A 695 34.046 -4.887 -19.112 1.00 1.00 H new ATOM 0 HG22 VAL A 695 35.254 -4.419 -17.893 1.00 1.00 H new ATOM 0 HG23 VAL A 695 35.253 -6.070 -18.557 1.00 1.00 H new ATOM 166 N VAL A 696 32.908 -7.632 -14.879 1.00 1.00 N ATOM 167 CA VAL A 696 31.970 -8.051 -13.848 1.00 1.00 C ATOM 168 C VAL A 696 32.684 -8.390 -12.542 1.00 1.00 C ATOM 169 O VAL A 696 32.224 -8.003 -11.469 1.00 1.00 O ATOM 170 CB VAL A 696 31.167 -9.259 -14.327 1.00 1.00 C ATOM 171 CG1 VAL A 696 30.337 -9.803 -13.166 1.00 1.00 C ATOM 172 CG2 VAL A 696 30.232 -8.826 -15.457 1.00 1.00 C ATOM 0 H VAL A 696 33.013 -8.292 -15.650 1.00 1.00 H new ATOM 0 HA VAL A 696 31.295 -7.217 -13.657 1.00 1.00 H new ATOM 0 HB VAL A 696 31.845 -10.032 -14.688 1.00 1.00 H new ATOM 0 HG11 VAL A 696 29.762 -10.666 -13.503 1.00 1.00 H new ATOM 0 HG12 VAL A 696 31.000 -10.103 -12.354 1.00 1.00 H new ATOM 0 HG13 VAL A 696 29.656 -9.029 -12.811 1.00 1.00 H new ATOM 0 HG21 VAL A 696 29.657 -9.685 -15.802 1.00 1.00 H new ATOM 0 HG22 VAL A 696 29.552 -8.057 -15.092 1.00 1.00 H new ATOM 0 HG23 VAL A 696 30.820 -8.427 -16.283 1.00 1.00 H new ATOM 182 N LEU A 697 33.804 -9.104 -12.631 1.00 1.00 N ATOM 183 CA LEU A 697 34.550 -9.466 -11.426 1.00 1.00 C ATOM 184 C LEU A 697 34.988 -8.206 -10.688 1.00 1.00 C ATOM 185 O LEU A 697 34.891 -8.123 -9.462 1.00 1.00 O ATOM 186 CB LEU A 697 35.796 -10.269 -11.819 1.00 1.00 C ATOM 187 CG LEU A 697 36.583 -10.677 -10.568 1.00 1.00 C ATOM 188 CD1 LEU A 697 35.729 -11.592 -9.694 1.00 1.00 C ATOM 189 CD2 LEU A 697 37.841 -11.428 -10.995 1.00 1.00 C ATOM 0 H LEU A 697 34.209 -9.438 -13.505 1.00 1.00 H new ATOM 0 HA LEU A 697 33.909 -10.064 -10.778 1.00 1.00 H new ATOM 0 HB2 LEU A 697 35.503 -11.157 -12.378 1.00 1.00 H new ATOM 0 HB3 LEU A 697 36.429 -9.673 -12.477 1.00 1.00 H new ATOM 0 HG LEU A 697 36.851 -9.785 -10.002 1.00 1.00 H new ATOM 0 HD11 LEU A 697 36.294 -11.879 -8.807 1.00 1.00 H new ATOM 0 HD12 LEU A 697 34.823 -11.066 -9.393 1.00 1.00 H new ATOM 0 HD13 LEU A 697 35.460 -12.486 -10.257 1.00 1.00 H new ATOM 0 HD21 LEU A 697 38.407 -11.722 -10.111 1.00 1.00 H new ATOM 0 HD22 LEU A 697 37.560 -12.318 -11.558 1.00 1.00 H new ATOM 0 HD23 LEU A 697 38.456 -10.781 -11.621 1.00 1.00 H new ATOM 201 N LEU A 698 35.486 -7.235 -11.434 1.00 1.00 N ATOM 202 CA LEU A 698 35.949 -5.990 -10.842 1.00 1.00 C ATOM 203 C LEU A 698 34.789 -5.237 -10.198 1.00 1.00 C ATOM 204 O LEU A 698 34.923 -4.675 -9.111 1.00 1.00 O ATOM 205 CB LEU A 698 36.581 -5.121 -11.931 1.00 1.00 C ATOM 206 CG LEU A 698 37.891 -5.769 -12.410 1.00 1.00 C ATOM 207 CD1 LEU A 698 38.391 -5.053 -13.666 1.00 1.00 C ATOM 208 CD2 LEU A 698 38.966 -5.674 -11.321 1.00 1.00 C ATOM 0 H LEU A 698 35.580 -7.283 -12.448 1.00 1.00 H new ATOM 0 HA LEU A 698 36.685 -6.217 -10.071 1.00 1.00 H new ATOM 0 HB2 LEU A 698 35.891 -5.009 -12.768 1.00 1.00 H new ATOM 0 HB3 LEU A 698 36.778 -4.121 -11.544 1.00 1.00 H new ATOM 0 HG LEU A 698 37.697 -6.818 -12.631 1.00 1.00 H new ATOM 0 HD11 LEU A 698 39.319 -5.515 -14.003 1.00 1.00 H new ATOM 0 HD12 LEU A 698 37.641 -5.131 -14.453 1.00 1.00 H new ATOM 0 HD13 LEU A 698 38.570 -4.002 -13.439 1.00 1.00 H new ATOM 0 HD21 LEU A 698 39.886 -6.137 -11.677 1.00 1.00 H new ATOM 0 HD22 LEU A 698 39.154 -4.626 -11.086 1.00 1.00 H new ATOM 0 HD23 LEU A 698 38.623 -6.191 -10.425 1.00 1.00 H new ATOM 220 N SER A 699 33.658 -5.211 -10.895 1.00 1.00 N ATOM 221 CA SER A 699 32.491 -4.494 -10.393 1.00 1.00 C ATOM 222 C SER A 699 32.053 -5.011 -9.025 1.00 1.00 C ATOM 223 O SER A 699 31.829 -4.220 -8.106 1.00 1.00 O ATOM 224 CB SER A 699 31.332 -4.646 -11.378 1.00 1.00 C ATOM 225 OG SER A 699 31.662 -4.000 -12.601 1.00 1.00 O ATOM 0 H SER A 699 33.525 -5.671 -11.796 1.00 1.00 H new ATOM 0 HA SER A 699 32.768 -3.445 -10.289 1.00 1.00 H new ATOM 0 HB2 SER A 699 31.128 -5.702 -11.556 1.00 1.00 H new ATOM 0 HB3 SER A 699 30.425 -4.212 -10.958 1.00 1.00 H new ATOM 0 HG SER A 699 32.162 -4.619 -13.173 1.00 1.00 H new ATOM 231 N VAL A 700 31.939 -6.330 -8.877 1.00 1.00 N ATOM 232 CA VAL A 700 31.531 -6.894 -7.594 1.00 1.00 C ATOM 233 C VAL A 700 32.592 -6.603 -6.542 1.00 1.00 C ATOM 234 O VAL A 700 32.271 -6.277 -5.398 1.00 1.00 O ATOM 235 CB VAL A 700 31.290 -8.406 -7.705 1.00 1.00 C ATOM 236 CG1 VAL A 700 30.094 -8.666 -8.619 1.00 1.00 C ATOM 237 CG2 VAL A 700 32.514 -9.097 -8.302 1.00 1.00 C ATOM 0 H VAL A 700 32.119 -7.014 -9.612 1.00 1.00 H new ATOM 0 HA VAL A 700 30.592 -6.427 -7.296 1.00 1.00 H new ATOM 0 HB VAL A 700 31.099 -8.800 -6.707 1.00 1.00 H new ATOM 0 HG11 VAL A 700 29.923 -9.740 -8.698 1.00 1.00 H new ATOM 0 HG12 VAL A 700 29.208 -8.187 -8.203 1.00 1.00 H new ATOM 0 HG13 VAL A 700 30.297 -8.257 -9.609 1.00 1.00 H new ATOM 0 HG21 VAL A 700 32.328 -10.169 -8.374 1.00 1.00 H new ATOM 0 HG22 VAL A 700 32.710 -8.695 -9.296 1.00 1.00 H new ATOM 0 HG23 VAL A 700 33.379 -8.921 -7.662 1.00 1.00 H new ATOM 247 N MET A 701 33.858 -6.729 -6.921 1.00 1.00 N ATOM 248 CA MET A 701 34.936 -6.478 -5.978 1.00 1.00 C ATOM 249 C MET A 701 34.904 -5.031 -5.492 1.00 1.00 C ATOM 250 O MET A 701 35.132 -4.761 -4.311 1.00 1.00 O ATOM 251 CB MET A 701 36.290 -6.782 -6.632 1.00 1.00 C ATOM 252 CG MET A 701 36.508 -8.297 -6.686 1.00 1.00 C ATOM 253 SD MET A 701 38.026 -8.659 -7.604 1.00 1.00 S ATOM 254 CE MET A 701 39.192 -7.874 -6.462 1.00 1.00 C ATOM 0 H MET A 701 34.158 -6.999 -7.858 1.00 1.00 H new ATOM 0 HA MET A 701 34.799 -7.134 -5.118 1.00 1.00 H new ATOM 0 HB2 MET A 701 36.321 -6.364 -7.638 1.00 1.00 H new ATOM 0 HB3 MET A 701 37.093 -6.309 -6.066 1.00 1.00 H new ATOM 0 HG2 MET A 701 36.577 -8.701 -5.676 1.00 1.00 H new ATOM 0 HG3 MET A 701 35.657 -8.780 -7.166 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.178 -8.321 -6.585 1.00 1.00 H new ATOM 0 HE2 MET A 701 39.248 -6.807 -6.676 1.00 1.00 H new ATOM 0 HE3 MET A 701 38.852 -8.021 -5.437 1.00 1.00 H new ATOM 264 N GLY A 702 34.607 -4.104 -6.398 1.00 1.00 N ATOM 265 CA GLY A 702 34.540 -2.696 -6.021 1.00 1.00 C ATOM 266 C GLY A 702 33.460 -2.472 -4.966 1.00 1.00 C ATOM 267 O GLY A 702 33.659 -1.736 -4.000 1.00 1.00 O ATOM 0 H GLY A 702 34.412 -4.297 -7.381 1.00 1.00 H new ATOM 0 HA2 GLY A 702 35.506 -2.371 -5.635 1.00 1.00 H new ATOM 0 HA3 GLY A 702 34.328 -2.088 -6.901 1.00 1.00 H new ATOM 271 N ALA A 703 32.310 -3.103 -5.179 1.00 1.00 N ATOM 272 CA ALA A 703 31.186 -2.953 -4.259 1.00 1.00 C ATOM 273 C ALA A 703 31.581 -3.363 -2.843 1.00 1.00 C ATOM 274 O ALA A 703 31.187 -2.716 -1.874 1.00 1.00 O ATOM 275 CB ALA A 703 30.006 -3.803 -4.733 1.00 1.00 C ATOM 0 H ALA A 703 32.131 -3.718 -5.973 1.00 1.00 H new ATOM 0 HA ALA A 703 30.895 -1.903 -4.245 1.00 1.00 H new ATOM 0 HB1 ALA A 703 29.172 -3.685 -4.041 1.00 1.00 H new ATOM 0 HB2 ALA A 703 29.701 -3.479 -5.728 1.00 1.00 H new ATOM 0 HB3 ALA A 703 30.303 -4.851 -4.768 1.00 1.00 H new ATOM 281 N ILE A 704 32.358 -4.437 -2.735 1.00 1.00 N ATOM 282 CA ILE A 704 32.794 -4.912 -1.423 1.00 1.00 C ATOM 283 C ILE A 704 33.689 -3.874 -0.745 1.00 1.00 C ATOM 284 O ILE A 704 33.556 -3.613 0.449 1.00 1.00 O ATOM 285 CB ILE A 704 33.549 -6.235 -1.568 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.565 -7.332 -1.998 1.00 1.00 C ATOM 287 CG2 ILE A 704 34.193 -6.616 -0.230 1.00 1.00 C ATOM 288 CD1 ILE A 704 33.340 -8.576 -2.437 1.00 1.00 C ATOM 0 H ILE A 704 32.695 -4.988 -3.525 1.00 1.00 H new ATOM 0 HA ILE A 704 31.912 -5.069 -0.803 1.00 1.00 H new ATOM 0 HB ILE A 704 34.331 -6.127 -2.320 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.898 -7.580 -1.172 1.00 1.00 H new ATOM 0 HG13 ILE A 704 31.940 -6.973 -2.816 1.00 1.00 H new ATOM 0 HG21 ILE A 704 34.729 -7.559 -0.340 1.00 1.00 H new ATOM 0 HG22 ILE A 704 34.890 -5.835 0.074 1.00 1.00 H new ATOM 0 HG23 ILE A 704 33.418 -6.725 0.529 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.639 -9.353 -2.742 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.989 -8.323 -3.276 1.00 1.00 H new ATOM 0 HD13 ILE A 704 33.946 -8.939 -1.607 1.00 1.00 H new ATOM 300 N LEU A 705 34.616 -3.299 -1.508 1.00 1.00 N ATOM 301 CA LEU A 705 35.532 -2.308 -0.949 1.00 1.00 C ATOM 302 C LEU A 705 34.784 -1.062 -0.462 1.00 1.00 C ATOM 303 O LEU A 705 35.052 -0.564 0.629 1.00 1.00 O ATOM 304 CB LEU A 705 36.571 -1.883 -2.001 1.00 1.00 C ATOM 305 CG LEU A 705 37.494 -3.063 -2.346 1.00 1.00 C ATOM 306 CD1 LEU A 705 38.411 -2.682 -3.512 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.351 -3.443 -1.129 1.00 1.00 C ATOM 0 H LEU A 705 34.752 -3.498 -2.499 1.00 1.00 H new ATOM 0 HA LEU A 705 36.031 -2.774 -0.099 1.00 1.00 H new ATOM 0 HB2 LEU A 705 36.065 -1.533 -2.901 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.162 -1.049 -1.622 1.00 1.00 H new ATOM 0 HG LEU A 705 36.877 -3.916 -2.629 1.00 1.00 H new ATOM 0 HD11 LEU A 705 39.063 -3.522 -3.752 1.00 1.00 H new ATOM 0 HD12 LEU A 705 37.806 -2.431 -4.384 1.00 1.00 H new ATOM 0 HD13 LEU A 705 39.018 -1.821 -3.232 1.00 1.00 H new ATOM 0 HD21 LEU A 705 39.000 -4.280 -1.388 1.00 1.00 H new ATOM 0 HD22 LEU A 705 38.961 -2.589 -0.833 1.00 1.00 H new ATOM 0 HD23 LEU A 705 37.702 -3.730 -0.302 1.00 1.00 H new ATOM 319 N LEU A 706 33.857 -0.546 -1.275 1.00 1.00 N ATOM 320 CA LEU A 706 33.109 0.664 -0.906 1.00 1.00 C ATOM 321 C LEU A 706 32.225 0.468 0.330 1.00 1.00 C ATOM 322 O LEU A 706 32.167 1.343 1.191 1.00 1.00 O ATOM 323 CB LEU A 706 32.243 1.142 -2.083 1.00 1.00 C ATOM 324 CG LEU A 706 33.039 2.109 -2.981 1.00 1.00 C ATOM 325 CD1 LEU A 706 33.264 3.443 -2.258 1.00 1.00 C ATOM 326 CD2 LEU A 706 34.396 1.499 -3.344 1.00 1.00 C ATOM 0 H LEU A 706 33.607 -0.940 -2.182 1.00 1.00 H new ATOM 0 HA LEU A 706 33.854 1.420 -0.658 1.00 1.00 H new ATOM 0 HB2 LEU A 706 31.909 0.285 -2.668 1.00 1.00 H new ATOM 0 HB3 LEU A 706 31.349 1.639 -1.706 1.00 1.00 H new ATOM 0 HG LEU A 706 32.464 2.283 -3.891 1.00 1.00 H new ATOM 0 HD11 LEU A 706 33.827 4.116 -2.904 1.00 1.00 H new ATOM 0 HD12 LEU A 706 32.301 3.893 -2.017 1.00 1.00 H new ATOM 0 HD13 LEU A 706 33.824 3.269 -1.339 1.00 1.00 H new ATOM 0 HD21 LEU A 706 34.948 2.192 -3.979 1.00 1.00 H new ATOM 0 HD22 LEU A 706 34.965 1.309 -2.434 1.00 1.00 H new ATOM 0 HD23 LEU A 706 34.242 0.562 -3.878 1.00 1.00 H new ATOM 338 N ILE A 707 31.548 -0.668 0.437 1.00 1.00 N ATOM 339 CA ILE A 707 30.701 -0.908 1.604 1.00 1.00 C ATOM 340 C ILE A 707 31.557 -1.161 2.847 1.00 1.00 C ATOM 341 O ILE A 707 31.242 -0.681 3.937 1.00 1.00 O ATOM 342 CB ILE A 707 29.751 -2.080 1.345 1.00 1.00 C ATOM 343 CG1 ILE A 707 28.784 -2.247 2.515 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.547 -3.364 1.181 1.00 1.00 C ATOM 345 CD1 ILE A 707 27.654 -3.195 2.103 1.00 1.00 C ATOM 0 H ILE A 707 31.565 -1.422 -0.250 1.00 1.00 H new ATOM 0 HA ILE A 707 30.099 -0.017 1.784 1.00 1.00 H new ATOM 0 HB ILE A 707 29.189 -1.872 0.435 1.00 1.00 H new ATOM 0 HG12 ILE A 707 29.310 -2.644 3.383 1.00 1.00 H new ATOM 0 HG13 ILE A 707 28.375 -1.279 2.805 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.865 -4.194 0.997 1.00 1.00 H new ATOM 0 HG22 ILE A 707 31.231 -3.263 0.338 1.00 1.00 H new ATOM 0 HG23 ILE A 707 31.117 -3.557 2.090 1.00 1.00 H new ATOM 0 HD11 ILE A 707 26.961 -3.318 2.935 1.00 1.00 H new ATOM 0 HD12 ILE A 707 27.123 -2.778 1.247 1.00 1.00 H new ATOM 0 HD13 ILE A 707 28.073 -4.165 1.834 1.00 1.00 H new ATOM 357 N GLY A 708 32.648 -1.910 2.674 1.00 1.00 N ATOM 358 CA GLY A 708 33.535 -2.205 3.797 1.00 1.00 C ATOM 359 C GLY A 708 34.049 -0.912 4.428 1.00 1.00 C ATOM 360 O GLY A 708 34.117 -0.795 5.651 1.00 1.00 O ATOM 0 H GLY A 708 32.934 -2.316 1.783 1.00 1.00 H new ATOM 0 HA2 GLY A 708 33.002 -2.794 4.544 1.00 1.00 H new ATOM 0 HA3 GLY A 708 34.376 -2.809 3.455 1.00 1.00 H new ATOM 364 N LEU A 709 34.422 0.051 3.592 1.00 1.00 N ATOM 365 CA LEU A 709 34.930 1.325 4.099 1.00 1.00 C ATOM 366 C LEU A 709 33.845 2.059 4.886 1.00 1.00 C ATOM 367 O LEU A 709 34.107 2.630 5.945 1.00 1.00 O ATOM 368 CB LEU A 709 35.393 2.209 2.932 1.00 1.00 C ATOM 369 CG LEU A 709 36.759 1.741 2.413 1.00 1.00 C ATOM 370 CD1 LEU A 709 37.141 2.558 1.176 1.00 1.00 C ATOM 371 CD2 LEU A 709 37.830 1.927 3.494 1.00 1.00 C ATOM 0 H LEU A 709 34.384 -0.021 2.575 1.00 1.00 H new ATOM 0 HA LEU A 709 35.773 1.119 4.759 1.00 1.00 H new ATOM 0 HB2 LEU A 709 34.659 2.172 2.127 1.00 1.00 H new ATOM 0 HB3 LEU A 709 35.457 3.247 3.258 1.00 1.00 H new ATOM 0 HG LEU A 709 36.695 0.684 2.154 1.00 1.00 H new ATOM 0 HD11 LEU A 709 38.111 2.226 0.806 1.00 1.00 H new ATOM 0 HD12 LEU A 709 36.389 2.416 0.400 1.00 1.00 H new ATOM 0 HD13 LEU A 709 37.195 3.614 1.440 1.00 1.00 H new ATOM 0 HD21 LEU A 709 38.794 1.591 3.113 1.00 1.00 H new ATOM 0 HD22 LEU A 709 37.894 2.981 3.765 1.00 1.00 H new ATOM 0 HD23 LEU A 709 37.564 1.342 4.374 1.00 1.00 H new ATOM 383 N ALA A 710 32.631 2.044 4.354 1.00 1.00 N ATOM 384 CA ALA A 710 31.519 2.720 5.016 1.00 1.00 C ATOM 385 C ALA A 710 31.289 2.136 6.404 1.00 1.00 C ATOM 386 O ALA A 710 30.977 2.852 7.352 1.00 1.00 O ATOM 387 CB ALA A 710 30.255 2.556 4.181 1.00 1.00 C ATOM 0 H ALA A 710 32.390 1.579 3.479 1.00 1.00 H new ATOM 0 HA ALA A 710 31.762 3.778 5.116 1.00 1.00 H new ATOM 0 HB1 ALA A 710 29.425 3.061 4.675 1.00 1.00 H new ATOM 0 HB2 ALA A 710 30.411 2.994 3.195 1.00 1.00 H new ATOM 0 HB3 ALA A 710 30.024 1.496 4.075 1.00 1.00 H new ATOM 393 N ALA A 711 31.437 0.827 6.499 1.00 1.00 N ATOM 394 CA ALA A 711 31.241 0.142 7.766 1.00 1.00 C ATOM 395 C ALA A 711 32.291 0.602 8.771 1.00 1.00 C ATOM 396 O ALA A 711 32.001 0.780 9.954 1.00 1.00 O ATOM 397 CB ALA A 711 31.354 -1.360 7.533 1.00 1.00 C ATOM 0 H ALA A 711 31.691 0.219 5.720 1.00 1.00 H new ATOM 0 HA ALA A 711 30.255 0.375 8.167 1.00 1.00 H new ATOM 0 HB1 ALA A 711 31.209 -1.886 8.476 1.00 1.00 H new ATOM 0 HB2 ALA A 711 30.592 -1.676 6.820 1.00 1.00 H new ATOM 0 HB3 ALA A 711 32.342 -1.593 7.136 1.00 1.00 H new ATOM 403 N LEU A 712 33.511 0.780 8.285 1.00 1.00 N ATOM 404 CA LEU A 712 34.617 1.209 9.130 1.00 1.00 C ATOM 405 C LEU A 712 34.380 2.611 9.689 1.00 1.00 C ATOM 406 O LEU A 712 34.670 2.877 10.854 1.00 1.00 O ATOM 407 CB LEU A 712 35.917 1.191 8.317 1.00 1.00 C ATOM 408 CG LEU A 712 37.116 1.579 9.191 1.00 1.00 C ATOM 409 CD1 LEU A 712 37.262 0.597 10.359 1.00 1.00 C ATOM 410 CD2 LEU A 712 38.379 1.535 8.329 1.00 1.00 C ATOM 0 H LEU A 712 33.761 0.634 7.307 1.00 1.00 H new ATOM 0 HA LEU A 712 34.692 0.519 9.970 1.00 1.00 H new ATOM 0 HB2 LEU A 712 36.074 0.197 7.898 1.00 1.00 H new ATOM 0 HB3 LEU A 712 35.835 1.882 7.478 1.00 1.00 H new ATOM 0 HG LEU A 712 36.965 2.580 9.594 1.00 1.00 H new ATOM 0 HD11 LEU A 712 38.117 0.884 10.971 1.00 1.00 H new ATOM 0 HD12 LEU A 712 36.357 0.617 10.967 1.00 1.00 H new ATOM 0 HD13 LEU A 712 37.416 -0.410 9.971 1.00 1.00 H new ATOM 0 HD21 LEU A 712 39.243 1.809 8.935 1.00 1.00 H new ATOM 0 HD22 LEU A 712 38.516 0.528 7.936 1.00 1.00 H new ATOM 0 HD23 LEU A 712 38.279 2.237 7.501 1.00 1.00 H new ATOM 422 N LEU A 713 33.860 3.508 8.856 1.00 1.00 N ATOM 423 CA LEU A 713 33.606 4.877 9.299 1.00 1.00 C ATOM 424 C LEU A 713 32.453 4.933 10.287 1.00 1.00 C ATOM 425 O LEU A 713 32.493 5.672 11.267 1.00 1.00 O ATOM 426 CB LEU A 713 33.298 5.777 8.103 1.00 1.00 C ATOM 427 CG LEU A 713 34.572 5.963 7.264 1.00 1.00 C ATOM 428 CD1 LEU A 713 34.243 6.701 5.966 1.00 1.00 C ATOM 429 CD2 LEU A 713 35.610 6.781 8.046 1.00 1.00 C ATOM 0 H LEU A 713 33.609 3.317 7.886 1.00 1.00 H new ATOM 0 HA LEU A 713 34.507 5.233 9.798 1.00 1.00 H new ATOM 0 HB2 LEU A 713 32.510 5.335 7.494 1.00 1.00 H new ATOM 0 HB3 LEU A 713 32.931 6.744 8.446 1.00 1.00 H new ATOM 0 HG LEU A 713 34.978 4.977 7.037 1.00 1.00 H new ATOM 0 HD11 LEU A 713 35.153 6.828 5.379 1.00 1.00 H new ATOM 0 HD12 LEU A 713 33.518 6.123 5.392 1.00 1.00 H new ATOM 0 HD13 LEU A 713 33.823 7.679 6.200 1.00 1.00 H new ATOM 0 HD21 LEU A 713 36.507 6.905 7.440 1.00 1.00 H new ATOM 0 HD22 LEU A 713 35.196 7.760 8.286 1.00 1.00 H new ATOM 0 HD23 LEU A 713 35.865 6.259 8.968 1.00 1.00 H new ATOM 441 N ILE A 714 31.432 4.142 10.021 1.00 1.00 N ATOM 442 CA ILE A 714 30.281 4.102 10.900 1.00 1.00 C ATOM 443 C ILE A 714 30.682 3.555 12.274 1.00 1.00 C ATOM 444 O ILE A 714 30.273 4.091 13.304 1.00 1.00 O ATOM 445 CB ILE A 714 29.188 3.241 10.281 1.00 1.00 C ATOM 446 CG1 ILE A 714 28.655 3.942 9.025 1.00 1.00 C ATOM 447 CG2 ILE A 714 28.056 3.065 11.293 1.00 1.00 C ATOM 448 CD1 ILE A 714 27.837 2.960 8.188 1.00 1.00 C ATOM 0 H ILE A 714 31.376 3.524 9.211 1.00 1.00 H new ATOM 0 HA ILE A 714 29.898 5.114 11.032 1.00 1.00 H new ATOM 0 HB ILE A 714 29.587 2.263 10.012 1.00 1.00 H new ATOM 0 HG12 ILE A 714 28.037 4.794 9.308 1.00 1.00 H new ATOM 0 HG13 ILE A 714 29.485 4.332 8.436 1.00 1.00 H new ATOM 0 HG21 ILE A 714 27.270 2.449 10.856 1.00 1.00 H new ATOM 0 HG22 ILE A 714 28.442 2.579 12.189 1.00 1.00 H new ATOM 0 HG23 ILE A 714 27.648 4.041 11.556 1.00 1.00 H new ATOM 0 HD11 ILE A 714 27.462 3.465 7.298 1.00 1.00 H new ATOM 0 HD12 ILE A 714 28.467 2.122 7.891 1.00 1.00 H new ATOM 0 HD13 ILE A 714 26.997 2.591 8.777 1.00 1.00 H new ATOM 460 N TRP A 715 31.496 2.493 12.283 1.00 1.00 N ATOM 461 CA TRP A 715 31.954 1.893 13.542 1.00 1.00 C ATOM 462 C TRP A 715 32.611 2.977 14.399 1.00 1.00 C ATOM 463 O TRP A 715 32.356 3.077 15.598 1.00 1.00 O ATOM 464 CB TRP A 715 32.966 0.776 13.231 1.00 1.00 C ATOM 465 CG TRP A 715 33.441 0.070 14.475 1.00 1.00 C ATOM 466 CD1 TRP A 715 32.920 0.189 15.725 1.00 1.00 C ATOM 467 CD2 TRP A 715 34.550 -0.870 14.590 1.00 1.00 C ATOM 468 NE1 TRP A 715 33.636 -0.627 16.587 1.00 1.00 N ATOM 469 CE2 TRP A 715 34.651 -1.295 15.935 1.00 1.00 C ATOM 470 CE3 TRP A 715 35.467 -1.387 13.660 1.00 1.00 C ATOM 471 CZ2 TRP A 715 35.630 -2.206 16.342 1.00 1.00 C ATOM 472 CZ3 TRP A 715 36.453 -2.302 14.065 1.00 1.00 C ATOM 473 CH2 TRP A 715 36.535 -2.710 15.403 1.00 1.00 C ATOM 0 H TRP A 715 31.848 2.035 11.442 1.00 1.00 H new ATOM 0 HA TRP A 715 31.111 1.467 14.086 1.00 1.00 H new ATOM 0 HB2 TRP A 715 32.508 0.052 12.558 1.00 1.00 H new ATOM 0 HB3 TRP A 715 33.823 1.201 12.708 1.00 1.00 H new ATOM 0 HD1 TRP A 715 32.085 0.816 16.001 1.00 1.00 H new ATOM 0 HE1 TRP A 715 33.436 -0.722 17.583 1.00 1.00 H new ATOM 0 HE3 TRP A 715 35.414 -1.079 12.626 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 35.687 -2.518 17.374 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 37.152 -2.693 13.341 1.00 1.00 H new ATOM 0 HH2 TRP A 715 37.296 -3.413 15.708 1.00 1.00 H new ATOM 484 N LYS A 716 33.471 3.771 13.777 1.00 1.00 N ATOM 485 CA LYS A 716 34.182 4.831 14.488 1.00 1.00 C ATOM 486 C LYS A 716 33.217 5.867 15.070 1.00 1.00 C ATOM 487 O LYS A 716 33.413 6.334 16.192 1.00 1.00 O ATOM 488 CB LYS A 716 35.185 5.484 13.512 1.00 1.00 C ATOM 489 CG LYS A 716 35.834 6.811 14.011 1.00 1.00 C ATOM 490 CD LYS A 716 36.927 6.614 15.090 1.00 1.00 C ATOM 491 CE LYS A 716 36.362 6.307 16.483 1.00 1.00 C ATOM 492 NZ LYS A 716 37.467 6.416 17.478 1.00 1.00 N ATOM 0 H LYS A 716 33.695 3.704 12.784 1.00 1.00 H new ATOM 0 HA LYS A 716 34.718 4.402 15.335 1.00 1.00 H new ATOM 0 HB2 LYS A 716 35.979 4.768 13.300 1.00 1.00 H new ATOM 0 HB3 LYS A 716 34.674 5.681 12.570 1.00 1.00 H new ATOM 0 HG2 LYS A 716 36.270 7.333 13.159 1.00 1.00 H new ATOM 0 HG3 LYS A 716 35.053 7.456 14.414 1.00 1.00 H new ATOM 0 HD2 LYS A 716 37.585 5.800 14.786 1.00 1.00 H new ATOM 0 HD3 LYS A 716 37.539 7.514 15.145 1.00 1.00 H new ATOM 0 HE2 LYS A 716 35.561 7.004 16.729 1.00 1.00 H new ATOM 0 HE3 LYS A 716 35.931 5.306 16.504 1.00 1.00 H new ATOM 0 HZ1 LYS A 716 37.099 6.210 18.429 1.00 1.00 H new ATOM 0 HZ2 LYS A 716 38.216 5.734 17.241 1.00 1.00 H new ATOM 0 HZ3 LYS A 716 37.858 7.380 17.459 1.00 1.00 H new ATOM 506 N LEU A 717 32.193 6.241 14.310 1.00 1.00 N ATOM 507 CA LEU A 717 31.241 7.244 14.786 1.00 1.00 C ATOM 508 C LEU A 717 30.503 6.781 16.042 1.00 1.00 C ATOM 509 O LEU A 717 30.345 7.552 16.985 1.00 1.00 O ATOM 510 CB LEU A 717 30.218 7.545 13.694 1.00 1.00 C ATOM 511 CG LEU A 717 30.901 8.256 12.525 1.00 1.00 C ATOM 512 CD1 LEU A 717 29.916 8.354 11.362 1.00 1.00 C ATOM 513 CD2 LEU A 717 31.347 9.668 12.936 1.00 1.00 C ATOM 0 H LEU A 717 32.001 5.874 13.378 1.00 1.00 H new ATOM 0 HA LEU A 717 31.810 8.140 15.034 1.00 1.00 H new ATOM 0 HB2 LEU A 717 29.758 6.619 13.349 1.00 1.00 H new ATOM 0 HB3 LEU A 717 29.419 8.169 14.094 1.00 1.00 H new ATOM 0 HG LEU A 717 31.782 7.687 12.228 1.00 1.00 H new ATOM 0 HD11 LEU A 717 30.393 8.860 10.523 1.00 1.00 H new ATOM 0 HD12 LEU A 717 29.612 7.353 11.057 1.00 1.00 H new ATOM 0 HD13 LEU A 717 29.039 8.920 11.675 1.00 1.00 H new ATOM 0 HD21 LEU A 717 31.831 10.157 12.091 1.00 1.00 H new ATOM 0 HD22 LEU A 717 30.478 10.249 13.243 1.00 1.00 H new ATOM 0 HD23 LEU A 717 32.050 9.600 13.767 1.00 1.00 H new ATOM 525 N LEU A 718 30.060 5.527 16.063 1.00 1.00 N ATOM 526 CA LEU A 718 29.351 5.008 17.235 1.00 1.00 C ATOM 527 C LEU A 718 30.281 4.970 18.440 1.00 1.00 C ATOM 528 O LEU A 718 29.868 5.264 19.562 1.00 1.00 O ATOM 529 CB LEU A 718 28.788 3.606 16.956 1.00 1.00 C ATOM 530 CG LEU A 718 27.388 3.722 16.330 1.00 1.00 C ATOM 531 CD1 LEU A 718 26.382 4.280 17.351 1.00 1.00 C ATOM 532 CD2 LEU A 718 27.452 4.657 15.122 1.00 1.00 C ATOM 0 H LEU A 718 30.175 4.860 15.299 1.00 1.00 H new ATOM 0 HA LEU A 718 28.517 5.676 17.453 1.00 1.00 H new ATOM 0 HB2 LEU A 718 29.453 3.064 16.284 1.00 1.00 H new ATOM 0 HB3 LEU A 718 28.736 3.034 17.882 1.00 1.00 H new ATOM 0 HG LEU A 718 27.059 2.730 16.020 1.00 1.00 H new ATOM 0 HD11 LEU A 718 25.398 4.354 16.889 1.00 1.00 H new ATOM 0 HD12 LEU A 718 26.329 3.613 18.212 1.00 1.00 H new ATOM 0 HD13 LEU A 718 26.705 5.269 17.677 1.00 1.00 H new ATOM 0 HD21 LEU A 718 26.462 4.742 14.675 1.00 1.00 H new ATOM 0 HD22 LEU A 718 27.792 5.642 15.442 1.00 1.00 H new ATOM 0 HD23 LEU A 718 28.149 4.254 14.387 1.00 1.00 H new ATOM 544 N ILE A 719 31.529 4.605 18.208 1.00 1.00 N ATOM 545 CA ILE A 719 32.493 4.537 19.295 1.00 1.00 C ATOM 546 C ILE A 719 32.698 5.912 19.918 1.00 1.00 C ATOM 547 O ILE A 719 32.776 6.052 21.141 1.00 1.00 O ATOM 548 CB ILE A 719 33.829 4.002 18.784 1.00 1.00 C ATOM 549 CG1 ILE A 719 33.661 2.539 18.383 1.00 1.00 C ATOM 550 CG2 ILE A 719 34.865 4.095 19.902 1.00 1.00 C ATOM 551 CD1 ILE A 719 34.864 2.089 17.556 1.00 1.00 C ATOM 0 H ILE A 719 31.897 4.354 17.290 1.00 1.00 H new ATOM 0 HA ILE A 719 32.102 3.861 20.055 1.00 1.00 H new ATOM 0 HB ILE A 719 34.157 4.587 17.925 1.00 1.00 H new ATOM 0 HG12 ILE A 719 33.566 1.917 19.273 1.00 1.00 H new ATOM 0 HG13 ILE A 719 32.744 2.413 17.807 1.00 1.00 H new ATOM 0 HG21 ILE A 719 35.822 3.715 19.544 1.00 1.00 H new ATOM 0 HG22 ILE A 719 34.979 5.135 20.207 1.00 1.00 H new ATOM 0 HG23 ILE A 719 34.535 3.502 20.755 1.00 1.00 H new ATOM 0 HD11 ILE A 719 34.740 1.044 17.272 1.00 1.00 H new ATOM 0 HD12 ILE A 719 34.938 2.703 16.658 1.00 1.00 H new ATOM 0 HD13 ILE A 719 35.773 2.199 18.147 1.00 1.00 H new ATOM 563 N THR A 720 32.766 6.926 19.056 1.00 1.00 N ATOM 564 CA THR A 720 32.943 8.307 19.493 1.00 1.00 C ATOM 565 C THR A 720 31.756 8.772 20.339 1.00 1.00 C ATOM 566 O THR A 720 31.936 9.462 21.343 1.00 1.00 O ATOM 567 CB THR A 720 33.100 9.230 18.276 1.00 1.00 C ATOM 568 OG1 THR A 720 34.067 8.683 17.388 1.00 1.00 O ATOM 569 CG2 THR A 720 33.556 10.619 18.729 1.00 1.00 C ATOM 0 H THR A 720 32.700 6.814 18.044 1.00 1.00 H new ATOM 0 HA THR A 720 33.844 8.354 20.104 1.00 1.00 H new ATOM 0 HB THR A 720 32.140 9.316 17.767 1.00 1.00 H new ATOM 0 HG1 THR A 720 33.673 7.932 16.897 1.00 1.00 H new ATOM 0 HG21 THR A 720 33.665 11.268 17.860 1.00 1.00 H new ATOM 0 HG22 THR A 720 32.815 11.042 19.407 1.00 1.00 H new ATOM 0 HG23 THR A 720 34.514 10.538 19.243 1.00 1.00 H new ATOM 577 N ILE A 721 30.542 8.422 19.920 1.00 1.00 N ATOM 578 CA ILE A 721 29.328 8.835 20.626 1.00 1.00 C ATOM 579 C ILE A 721 29.253 8.257 22.031 1.00 1.00 C ATOM 580 O ILE A 721 28.858 8.955 22.964 1.00 1.00 O ATOM 581 CB ILE A 721 28.080 8.419 19.847 1.00 1.00 C ATOM 582 CG1 ILE A 721 27.996 9.227 18.536 1.00 1.00 C ATOM 583 CG2 ILE A 721 26.819 8.651 20.695 1.00 1.00 C ATOM 584 CD1 ILE A 721 27.830 10.736 18.802 1.00 1.00 C ATOM 0 H ILE A 721 30.371 7.851 19.092 1.00 1.00 H new ATOM 0 HA ILE A 721 29.370 9.921 20.705 1.00 1.00 H new ATOM 0 HB ILE A 721 28.146 7.357 19.610 1.00 1.00 H new ATOM 0 HG12 ILE A 721 28.898 9.059 17.947 1.00 1.00 H new ATOM 0 HG13 ILE A 721 27.156 8.868 17.941 1.00 1.00 H new ATOM 0 HG21 ILE A 721 25.938 8.350 20.127 1.00 1.00 H new ATOM 0 HG22 ILE A 721 26.881 8.060 21.609 1.00 1.00 H new ATOM 0 HG23 ILE A 721 26.742 9.708 20.951 1.00 1.00 H new ATOM 0 HD11 ILE A 721 27.775 11.269 17.853 1.00 1.00 H new ATOM 0 HD12 ILE A 721 26.914 10.907 19.368 1.00 1.00 H new ATOM 0 HD13 ILE A 721 28.683 11.101 19.374 1.00 1.00 H new ATOM 596 N HIS A 722 29.628 6.997 22.198 1.00 1.00 N ATOM 597 CA HIS A 722 29.572 6.410 23.526 1.00 1.00 C ATOM 598 C HIS A 722 30.370 7.275 24.494 1.00 1.00 C ATOM 599 O HIS A 722 29.900 7.594 25.586 1.00 1.00 O ATOM 600 CB HIS A 722 30.160 4.997 23.517 1.00 1.00 C ATOM 601 CG HIS A 722 29.217 4.043 22.834 1.00 1.00 C ATOM 602 ND1 HIS A 722 29.058 4.019 21.460 1.00 1.00 N ATOM 603 CD2 HIS A 722 28.403 3.048 23.320 1.00 1.00 C ATOM 604 CE1 HIS A 722 28.183 3.040 21.166 1.00 1.00 C ATOM 605 NE2 HIS A 722 27.754 2.414 22.262 1.00 1.00 N ATOM 0 H HIS A 722 29.963 6.380 21.458 1.00 1.00 H new ATOM 0 HA HIS A 722 28.529 6.357 23.840 1.00 1.00 H new ATOM 0 HB2 HIS A 722 31.121 4.999 23.003 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.346 4.666 24.539 1.00 1.00 H new ATOM 0 HD1 HIS A 722 29.521 4.633 20.790 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.284 2.796 24.363 1.00 1.00 H new ATOM 0 HE1 HIS A 722 27.867 2.792 20.164 1.00 1.00 H new