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 87:sc= 0.703 USER MOD Single : A 701 MET CE :methyl 163:sc= -0.0282 (180deg=-0.407) USER MOD Single : A 716 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 720 THR OG1 : rot 74:sc= 0.981 USER MOD Single : A 722 HIS : no HE2:sc= 1.18 K(o=1.2,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 150 N VAL A 695 35.360 -6.863 -15.509 1.00 0.19 N ATOM 151 CA VAL A 695 34.552 -5.696 -15.104 1.00 0.18 C ATOM 152 C VAL A 695 33.598 -6.091 -13.984 1.00 0.15 C ATOM 153 O VAL A 695 33.445 -5.362 -13.007 1.00 0.17 O ATOM 154 CB VAL A 695 33.764 -5.099 -16.284 1.00 0.21 C ATOM 155 CG1 VAL A 695 32.927 -3.906 -15.808 1.00 0.87 C ATOM 156 CG2 VAL A 695 34.735 -4.629 -17.370 1.00 1.05 C ATOM 0 HA VAL A 695 35.238 -4.927 -14.749 1.00 0.18 H new ATOM 0 HB VAL A 695 33.104 -5.866 -16.688 1.00 0.21 H new ATOM 0 HG11 VAL A 695 32.373 -3.491 -16.650 1.00 0.87 H new ATOM 0 HG12 VAL A 695 32.227 -4.236 -15.041 1.00 0.87 H new ATOM 0 HG13 VAL A 695 33.585 -3.142 -15.394 1.00 0.87 H new ATOM 0 HG21 VAL A 695 34.173 -4.207 -18.203 1.00 1.05 H new ATOM 0 HG22 VAL A 695 35.400 -3.869 -16.959 1.00 1.05 H new ATOM 0 HG23 VAL A 695 35.325 -5.475 -17.722 1.00 1.05 H new ATOM 166 N VAL A 696 32.960 -7.258 -14.122 1.00 0.14 N ATOM 167 CA VAL A 696 32.029 -7.748 -13.111 1.00 0.15 C ATOM 168 C VAL A 696 32.790 -8.174 -11.875 1.00 0.14 C ATOM 169 O VAL A 696 32.393 -7.819 -10.765 1.00 0.16 O ATOM 170 CB VAL A 696 31.187 -8.943 -13.630 1.00 0.18 C ATOM 171 CG1 VAL A 696 30.369 -9.548 -12.460 1.00 0.23 C ATOM 172 CG2 VAL A 696 30.225 -8.478 -14.768 1.00 0.21 C ATOM 0 H VAL A 696 33.074 -7.877 -14.925 1.00 0.14 H new ATOM 0 HA VAL A 696 31.347 -6.932 -12.871 1.00 0.15 H new ATOM 0 HB VAL A 696 31.859 -9.701 -14.033 1.00 0.18 H new ATOM 0 HG11 VAL A 696 29.778 -10.388 -12.825 1.00 0.23 H new ATOM 0 HG12 VAL A 696 31.049 -9.895 -11.682 1.00 0.23 H new ATOM 0 HG13 VAL A 696 29.705 -8.788 -12.049 1.00 0.23 H new ATOM 0 HG21 VAL A 696 29.641 -9.328 -15.121 1.00 0.21 H new ATOM 0 HG22 VAL A 696 29.553 -7.710 -14.385 1.00 0.21 H new ATOM 0 HG23 VAL A 696 30.808 -8.070 -15.594 1.00 0.21 H new ATOM 182 N LEU A 697 33.899 -8.876 -12.033 1.00 0.14 N ATOM 183 CA LEU A 697 34.657 -9.226 -10.846 1.00 0.15 C ATOM 184 C LEU A 697 35.097 -7.935 -10.177 1.00 0.13 C ATOM 185 O LEU A 697 34.930 -7.768 -8.973 1.00 0.14 O ATOM 186 CB LEU A 697 35.904 -10.076 -11.186 1.00 0.18 C ATOM 187 CG LEU A 697 35.534 -11.572 -11.268 1.00 1.14 C ATOM 188 CD1 LEU A 697 36.694 -12.360 -11.911 1.00 1.64 C ATOM 189 CD2 LEU A 697 35.255 -12.128 -9.841 1.00 1.71 C ATOM 0 H LEU A 697 34.279 -9.201 -12.922 1.00 0.14 H new ATOM 0 HA LEU A 697 34.025 -9.823 -10.188 1.00 0.15 H new ATOM 0 HB2 LEU A 697 36.327 -9.748 -12.135 1.00 0.18 H new ATOM 0 HB3 LEU A 697 36.671 -9.926 -10.426 1.00 0.18 H new ATOM 0 HG LEU A 697 34.638 -11.684 -11.878 1.00 1.14 H new ATOM 0 HD11 LEU A 697 36.429 -13.416 -11.967 1.00 1.64 H new ATOM 0 HD12 LEU A 697 36.881 -11.979 -12.915 1.00 1.64 H new ATOM 0 HD13 LEU A 697 37.593 -12.243 -11.306 1.00 1.64 H new ATOM 0 HD21 LEU A 697 34.994 -13.184 -9.907 1.00 1.71 H new ATOM 0 HD22 LEU A 697 36.146 -12.012 -9.225 1.00 1.71 H new ATOM 0 HD23 LEU A 697 34.429 -11.578 -9.391 1.00 1.71 H new ATOM 201 N LEU A 698 35.620 -6.997 -10.970 1.00 0.12 N ATOM 202 CA LEU A 698 36.035 -5.706 -10.452 1.00 0.13 C ATOM 203 C LEU A 698 34.831 -4.957 -9.879 1.00 0.14 C ATOM 204 O LEU A 698 34.897 -4.405 -8.783 1.00 0.15 O ATOM 205 CB LEU A 698 36.666 -4.877 -11.578 1.00 0.17 C ATOM 206 CG LEU A 698 38.066 -5.425 -11.926 1.00 0.31 C ATOM 207 CD1 LEU A 698 38.513 -4.831 -13.272 1.00 0.84 C ATOM 208 CD2 LEU A 698 39.092 -5.064 -10.817 1.00 0.75 C ATOM 0 H LEU A 698 35.763 -7.114 -11.973 1.00 0.12 H new ATOM 0 HA LEU A 698 36.767 -5.862 -9.660 1.00 0.13 H new ATOM 0 HB2 LEU A 698 36.027 -4.905 -12.461 1.00 0.17 H new ATOM 0 HB3 LEU A 698 36.742 -3.834 -11.272 1.00 0.17 H new ATOM 0 HG LEU A 698 38.017 -6.512 -11.998 1.00 0.31 H new ATOM 0 HD11 LEU A 698 39.502 -5.212 -13.527 1.00 0.84 H new ATOM 0 HD12 LEU A 698 37.803 -5.115 -14.049 1.00 0.84 H new ATOM 0 HD13 LEU A 698 38.552 -3.744 -13.195 1.00 0.84 H new ATOM 0 HD21 LEU A 698 40.071 -5.461 -11.084 1.00 0.75 H new ATOM 0 HD22 LEU A 698 39.154 -3.980 -10.718 1.00 0.75 H new ATOM 0 HD23 LEU A 698 38.771 -5.497 -9.870 1.00 0.75 H new ATOM 220 N SER A 699 33.727 -4.944 -10.625 1.00 0.14 N ATOM 221 CA SER A 699 32.534 -4.244 -10.136 1.00 0.16 C ATOM 222 C SER A 699 32.068 -4.867 -8.822 1.00 0.16 C ATOM 223 O SER A 699 31.821 -4.158 -7.847 1.00 0.17 O ATOM 224 CB SER A 699 31.396 -4.317 -11.159 1.00 0.18 C ATOM 225 OG SER A 699 31.835 -3.778 -12.400 1.00 0.19 O ATOM 0 H SER A 699 33.630 -5.391 -11.537 1.00 0.14 H new ATOM 0 HA SER A 699 32.797 -3.198 -9.978 1.00 0.16 H new ATOM 0 HB2 SER A 699 31.079 -5.351 -11.292 1.00 0.18 H new ATOM 0 HB3 SER A 699 30.531 -3.762 -10.796 1.00 0.18 H new ATOM 0 HG SER A 699 32.274 -4.480 -12.924 1.00 0.19 H new ATOM 231 N VAL A 700 31.985 -6.195 -8.788 1.00 0.16 N ATOM 232 CA VAL A 700 31.588 -6.889 -7.562 1.00 0.17 C ATOM 233 C VAL A 700 32.622 -6.591 -6.479 1.00 0.15 C ATOM 234 O VAL A 700 32.273 -6.272 -5.341 1.00 0.16 O ATOM 235 CB VAL A 700 31.513 -8.403 -7.818 1.00 0.21 C ATOM 236 CG1 VAL A 700 31.296 -9.160 -6.489 1.00 0.82 C ATOM 237 CG2 VAL A 700 30.354 -8.694 -8.783 1.00 0.84 C ATOM 0 H VAL A 700 32.183 -6.805 -9.581 1.00 0.16 H new ATOM 0 HA VAL A 700 30.605 -6.544 -7.240 1.00 0.17 H new ATOM 0 HB VAL A 700 32.450 -8.741 -8.260 1.00 0.21 H new ATOM 0 HG11 VAL A 700 31.245 -10.231 -6.685 1.00 0.82 H new ATOM 0 HG12 VAL A 700 32.126 -8.954 -5.813 1.00 0.82 H new ATOM 0 HG13 VAL A 700 30.364 -8.830 -6.030 1.00 0.82 H new ATOM 0 HG21 VAL A 700 30.296 -9.766 -8.969 1.00 0.84 H new ATOM 0 HG22 VAL A 700 29.418 -8.351 -8.342 1.00 0.84 H new ATOM 0 HG23 VAL A 700 30.524 -8.172 -9.724 1.00 0.84 H new ATOM 247 N MET A 701 33.889 -6.706 -6.838 1.00 0.14 N ATOM 248 CA MET A 701 34.955 -6.450 -5.869 1.00 0.14 C ATOM 249 C MET A 701 34.905 -5.002 -5.379 1.00 0.15 C ATOM 250 O MET A 701 35.137 -4.724 -4.202 1.00 0.15 O ATOM 251 CB MET A 701 36.327 -6.739 -6.497 1.00 0.16 C ATOM 252 CG MET A 701 36.571 -8.253 -6.545 1.00 0.16 C ATOM 253 SD MET A 701 38.092 -8.601 -7.473 1.00 0.21 S ATOM 254 CE MET A 701 39.298 -7.981 -6.267 1.00 0.31 C ATOM 0 H MET A 701 34.206 -6.969 -7.771 1.00 0.14 H new ATOM 0 HA MET A 701 34.805 -7.113 -5.017 1.00 0.14 H new ATOM 0 HB2 MET A 701 36.371 -6.323 -7.503 1.00 0.16 H new ATOM 0 HB3 MET A 701 37.112 -6.254 -5.917 1.00 0.16 H new ATOM 0 HG2 MET A 701 36.653 -8.650 -5.533 1.00 0.16 H new ATOM 0 HG3 MET A 701 35.724 -8.752 -7.016 1.00 0.16 H new ATOM 0 HE1 MET A 701 40.287 -8.371 -6.508 1.00 0.31 H new ATOM 0 HE2 MET A 701 39.320 -6.892 -6.301 1.00 0.31 H new ATOM 0 HE3 MET A 701 39.013 -8.307 -5.267 1.00 0.31 H new ATOM 264 N GLY A 702 34.581 -4.084 -6.287 1.00 0.15 N ATOM 265 CA GLY A 702 34.481 -2.671 -5.922 1.00 0.16 C ATOM 266 C GLY A 702 33.408 -2.472 -4.853 1.00 0.16 C ATOM 267 O GLY A 702 33.607 -1.765 -3.865 1.00 0.17 O ATOM 0 H GLY A 702 34.386 -4.288 -7.267 1.00 0.15 H new ATOM 0 HA2 GLY A 702 35.443 -2.316 -5.552 1.00 0.16 H new ATOM 0 HA3 GLY A 702 34.240 -2.077 -6.804 1.00 0.16 H new ATOM 271 N ALA A 703 32.255 -3.091 -5.099 1.00 0.16 N ATOM 272 CA ALA A 703 31.121 -2.975 -4.185 1.00 0.16 C ATOM 273 C ALA A 703 31.517 -3.415 -2.775 1.00 0.16 C ATOM 274 O ALA A 703 31.128 -2.794 -1.784 1.00 0.14 O ATOM 275 CB ALA A 703 29.949 -3.834 -4.708 1.00 0.17 C ATOM 0 H ALA A 703 32.082 -3.674 -5.918 1.00 0.16 H new ATOM 0 HA ALA A 703 30.809 -1.932 -4.137 1.00 0.16 H new ATOM 0 HB1 ALA A 703 29.103 -3.748 -4.027 1.00 0.17 H new ATOM 0 HB2 ALA A 703 29.655 -3.485 -5.698 1.00 0.17 H new ATOM 0 HB3 ALA A 703 30.261 -4.877 -4.769 1.00 0.17 H new ATOM 281 N ILE A 704 32.283 -4.494 -2.707 1.00 0.19 N ATOM 282 CA ILE A 704 32.707 -5.006 -1.404 1.00 0.20 C ATOM 283 C ILE A 704 33.587 -3.975 -0.692 1.00 0.19 C ATOM 284 O ILE A 704 33.433 -3.751 0.508 1.00 0.17 O ATOM 285 CB ILE A 704 33.464 -6.334 -1.588 1.00 0.25 C ATOM 286 CG1 ILE A 704 32.492 -7.388 -2.123 1.00 0.55 C ATOM 287 CG2 ILE A 704 34.026 -6.834 -0.249 1.00 0.51 C ATOM 288 CD1 ILE A 704 33.262 -8.664 -2.471 1.00 1.06 C ATOM 0 H ILE A 704 32.618 -5.023 -3.512 1.00 0.19 H new ATOM 0 HA ILE A 704 31.827 -5.188 -0.786 1.00 0.20 H new ATOM 0 HB ILE A 704 34.288 -6.170 -2.283 1.00 0.25 H new ATOM 0 HG12 ILE A 704 31.727 -7.604 -1.377 1.00 0.55 H new ATOM 0 HG13 ILE A 704 31.978 -7.009 -3.006 1.00 0.55 H new ATOM 0 HG21 ILE A 704 34.556 -7.773 -0.405 1.00 0.51 H new ATOM 0 HG22 ILE A 704 34.714 -6.092 0.157 1.00 0.51 H new ATOM 0 HG23 ILE A 704 33.207 -6.992 0.453 1.00 0.51 H new ATOM 0 HD11 ILE A 704 32.569 -9.414 -2.852 1.00 1.06 H new ATOM 0 HD12 ILE A 704 34.010 -8.441 -3.232 1.00 1.06 H new ATOM 0 HD13 ILE A 704 33.756 -9.046 -1.577 1.00 1.06 H new ATOM 300 N LEU A 705 34.522 -3.367 -1.411 1.00 0.20 N ATOM 301 CA LEU A 705 35.413 -2.389 -0.789 1.00 0.21 C ATOM 302 C LEU A 705 34.661 -1.151 -0.301 1.00 0.18 C ATOM 303 O LEU A 705 34.936 -0.642 0.786 1.00 0.17 O ATOM 304 CB LEU A 705 36.508 -1.948 -1.768 1.00 0.26 C ATOM 305 CG LEU A 705 37.484 -3.101 -2.046 1.00 0.95 C ATOM 306 CD1 LEU A 705 38.473 -2.663 -3.131 1.00 1.67 C ATOM 307 CD2 LEU A 705 38.256 -3.482 -0.764 1.00 1.49 C ATOM 0 H LEU A 705 34.684 -3.527 -2.405 1.00 0.20 H new ATOM 0 HA LEU A 705 35.861 -2.885 0.072 1.00 0.21 H new ATOM 0 HB2 LEU A 705 36.055 -1.615 -2.702 1.00 0.26 H new ATOM 0 HB3 LEU A 705 37.050 -1.097 -1.356 1.00 0.26 H new ATOM 0 HG LEU A 705 36.921 -3.973 -2.380 1.00 0.95 H new ATOM 0 HD11 LEU A 705 39.171 -3.475 -3.336 1.00 1.67 H new ATOM 0 HD12 LEU A 705 37.928 -2.414 -4.041 1.00 1.67 H new ATOM 0 HD13 LEU A 705 39.025 -1.788 -2.788 1.00 1.67 H new ATOM 0 HD21 LEU A 705 38.942 -4.300 -0.982 1.00 1.49 H new ATOM 0 HD22 LEU A 705 38.821 -2.620 -0.410 1.00 1.49 H new ATOM 0 HD23 LEU A 705 37.551 -3.795 0.006 1.00 1.49 H new ATOM 319 N LEU A 706 33.738 -0.648 -1.114 1.00 0.17 N ATOM 320 CA LEU A 706 32.980 0.559 -0.770 1.00 0.17 C ATOM 321 C LEU A 706 32.080 0.375 0.453 1.00 0.14 C ATOM 322 O LEU A 706 32.000 1.263 1.303 1.00 0.16 O ATOM 323 CB LEU A 706 32.111 0.962 -1.968 1.00 0.19 C ATOM 324 CG LEU A 706 33.002 1.466 -3.119 1.00 0.41 C ATOM 325 CD1 LEU A 706 32.180 1.503 -4.418 1.00 1.28 C ATOM 326 CD2 LEU A 706 33.562 2.884 -2.806 1.00 0.92 C ATOM 0 H LEU A 706 33.494 -1.055 -2.017 1.00 0.17 H new ATOM 0 HA LEU A 706 33.706 1.334 -0.524 1.00 0.17 H new ATOM 0 HB2 LEU A 706 31.519 0.110 -2.302 1.00 0.19 H new ATOM 0 HB3 LEU A 706 31.409 1.742 -1.673 1.00 0.19 H new ATOM 0 HG LEU A 706 33.845 0.785 -3.235 1.00 0.41 H new ATOM 0 HD11 LEU A 706 32.807 1.859 -5.235 1.00 1.28 H new ATOM 0 HD12 LEU A 706 31.818 0.501 -4.648 1.00 1.28 H new ATOM 0 HD13 LEU A 706 31.331 2.175 -4.292 1.00 1.28 H new ATOM 0 HD21 LEU A 706 34.188 3.219 -3.633 1.00 0.92 H new ATOM 0 HD22 LEU A 706 32.734 3.581 -2.672 1.00 0.92 H new ATOM 0 HD23 LEU A 706 34.156 2.847 -1.893 1.00 0.92 H new ATOM 338 N ILE A 707 31.417 -0.771 0.560 1.00 0.13 N ATOM 339 CA ILE A 707 30.556 -1.011 1.716 1.00 0.14 C ATOM 340 C ILE A 707 31.407 -1.237 2.966 1.00 0.13 C ATOM 341 O ILE A 707 31.081 -0.758 4.051 1.00 0.15 O ATOM 342 CB ILE A 707 29.623 -2.204 1.464 1.00 0.17 C ATOM 343 CG1 ILE A 707 28.633 -2.330 2.626 1.00 0.33 C ATOM 344 CG2 ILE A 707 30.427 -3.497 1.337 1.00 0.29 C ATOM 345 CD1 ILE A 707 27.521 -3.309 2.245 1.00 0.75 C ATOM 0 H ILE A 707 31.455 -1.531 -0.119 1.00 0.13 H new ATOM 0 HA ILE A 707 29.933 -0.131 1.875 1.00 0.14 H new ATOM 0 HB ILE A 707 29.082 -2.036 0.533 1.00 0.17 H new ATOM 0 HG12 ILE A 707 29.149 -2.679 3.521 1.00 0.33 H new ATOM 0 HG13 ILE A 707 28.208 -1.355 2.863 1.00 0.33 H new ATOM 0 HG21 ILE A 707 29.749 -4.331 1.159 1.00 0.29 H new ATOM 0 HG22 ILE A 707 31.124 -3.412 0.503 1.00 0.29 H new ATOM 0 HG23 ILE A 707 30.983 -3.672 2.258 1.00 0.29 H new ATOM 0 HD11 ILE A 707 26.816 -3.399 3.072 1.00 0.75 H new ATOM 0 HD12 ILE A 707 26.999 -2.941 1.362 1.00 0.75 H new ATOM 0 HD13 ILE A 707 27.954 -4.286 2.030 1.00 0.75 H new ATOM 357 N GLY A 708 32.504 -1.972 2.791 1.00 0.13 N ATOM 358 CA GLY A 708 33.372 -2.229 3.929 1.00 0.13 C ATOM 359 C GLY A 708 33.827 -0.917 4.565 1.00 0.12 C ATOM 360 O GLY A 708 33.829 -0.777 5.788 1.00 0.12 O ATOM 0 H GLY A 708 32.802 -2.384 1.907 1.00 0.13 H new ATOM 0 HA2 GLY A 708 32.844 -2.833 4.667 1.00 0.13 H new ATOM 0 HA3 GLY A 708 34.240 -2.804 3.608 1.00 0.13 H new ATOM 364 N LEU A 709 34.204 0.045 3.729 1.00 0.13 N ATOM 365 CA LEU A 709 34.645 1.337 4.244 1.00 0.14 C ATOM 366 C LEU A 709 33.507 2.040 4.987 1.00 0.13 C ATOM 367 O LEU A 709 33.719 2.584 6.071 1.00 0.14 O ATOM 368 CB LEU A 709 35.150 2.224 3.090 1.00 0.18 C ATOM 369 CG LEU A 709 36.608 1.863 2.728 1.00 1.16 C ATOM 370 CD1 LEU A 709 36.909 2.305 1.292 1.00 1.79 C ATOM 371 CD2 LEU A 709 37.583 2.584 3.673 1.00 1.59 C ATOM 0 H LEU A 709 34.214 -0.041 2.713 1.00 0.13 H new ATOM 0 HA LEU A 709 35.462 1.167 4.945 1.00 0.14 H new ATOM 0 HB2 LEU A 709 34.510 2.095 2.217 1.00 0.18 H new ATOM 0 HB3 LEU A 709 35.090 3.274 3.377 1.00 0.18 H new ATOM 0 HG LEU A 709 36.731 0.784 2.824 1.00 1.16 H new ATOM 0 HD11 LEU A 709 37.938 2.049 1.041 1.00 1.79 H new ATOM 0 HD12 LEU A 709 36.231 1.798 0.606 1.00 1.79 H new ATOM 0 HD13 LEU A 709 36.773 3.383 1.207 1.00 1.79 H new ATOM 0 HD21 LEU A 709 38.607 2.322 3.408 1.00 1.59 H new ATOM 0 HD22 LEU A 709 37.449 3.662 3.581 1.00 1.59 H new ATOM 0 HD23 LEU A 709 37.385 2.280 4.701 1.00 1.59 H new ATOM 383 N ALA A 710 32.305 2.027 4.417 1.00 0.13 N ATOM 384 CA ALA A 710 31.178 2.671 5.084 1.00 0.14 C ATOM 385 C ALA A 710 30.983 2.061 6.470 1.00 0.13 C ATOM 386 O ALA A 710 30.680 2.758 7.436 1.00 0.14 O ATOM 387 CB ALA A 710 29.905 2.491 4.255 1.00 0.15 C ATOM 0 H ALA A 710 32.089 1.591 3.521 1.00 0.13 H new ATOM 0 HA ALA A 710 31.386 3.736 5.185 1.00 0.14 H new ATOM 0 HB1 ALA A 710 29.070 2.975 4.761 1.00 0.15 H new ATOM 0 HB2 ALA A 710 30.044 2.941 3.272 1.00 0.15 H new ATOM 0 HB3 ALA A 710 29.693 1.428 4.140 1.00 0.15 H new ATOM 393 N ALA A 711 31.170 0.748 6.545 1.00 0.14 N ATOM 394 CA ALA A 711 31.014 0.048 7.819 1.00 0.15 C ATOM 395 C ALA A 711 32.101 0.479 8.798 1.00 0.14 C ATOM 396 O ALA A 711 31.829 0.698 9.979 1.00 0.15 O ATOM 397 CB ALA A 711 31.087 -1.463 7.596 1.00 0.18 C ATOM 0 H ALA A 711 31.425 0.154 5.756 1.00 0.14 H new ATOM 0 HA ALA A 711 30.041 0.302 8.240 1.00 0.15 H new ATOM 0 HB1 ALA A 711 30.970 -1.978 8.550 1.00 0.18 H new ATOM 0 HB2 ALA A 711 30.290 -1.770 6.918 1.00 0.18 H new ATOM 0 HB3 ALA A 711 32.053 -1.720 7.161 1.00 0.18 H new ATOM 403 N LEU A 712 33.330 0.577 8.312 1.00 0.15 N ATOM 404 CA LEU A 712 34.452 0.958 9.165 1.00 0.16 C ATOM 405 C LEU A 712 34.260 2.372 9.726 1.00 0.15 C ATOM 406 O LEU A 712 34.531 2.622 10.901 1.00 0.14 O ATOM 407 CB LEU A 712 35.760 0.881 8.356 1.00 0.21 C ATOM 408 CG LEU A 712 36.973 0.714 9.298 1.00 1.15 C ATOM 409 CD1 LEU A 712 37.169 -0.767 9.652 1.00 1.79 C ATOM 410 CD2 LEU A 712 38.242 1.221 8.605 1.00 1.54 C ATOM 0 H LEU A 712 33.577 0.400 7.338 1.00 0.15 H new ATOM 0 HA LEU A 712 34.502 0.267 10.006 1.00 0.16 H new ATOM 0 HB2 LEU A 712 35.715 0.043 7.660 1.00 0.21 H new ATOM 0 HB3 LEU A 712 35.878 1.785 7.759 1.00 0.21 H new ATOM 0 HG LEU A 712 36.787 1.288 10.206 1.00 1.15 H new ATOM 0 HD11 LEU A 712 38.027 -0.872 10.316 1.00 1.79 H new ATOM 0 HD12 LEU A 712 36.276 -1.143 10.151 1.00 1.79 H new ATOM 0 HD13 LEU A 712 37.344 -1.339 8.741 1.00 1.79 H new ATOM 0 HD21 LEU A 712 39.094 1.101 9.274 1.00 1.54 H new ATOM 0 HD22 LEU A 712 38.412 0.648 7.693 1.00 1.54 H new ATOM 0 HD23 LEU A 712 38.123 2.275 8.354 1.00 1.54 H new ATOM 422 N LEU A 713 33.778 3.284 8.887 1.00 0.15 N ATOM 423 CA LEU A 713 33.547 4.661 9.338 1.00 0.16 C ATOM 424 C LEU A 713 32.376 4.740 10.324 1.00 0.14 C ATOM 425 O LEU A 713 32.451 5.431 11.340 1.00 0.15 O ATOM 426 CB LEU A 713 33.242 5.563 8.136 1.00 0.19 C ATOM 427 CG LEU A 713 34.501 5.763 7.276 1.00 0.38 C ATOM 428 CD1 LEU A 713 34.093 6.352 5.922 1.00 1.21 C ATOM 429 CD2 LEU A 713 35.486 6.727 7.969 1.00 1.01 C ATOM 0 H LEU A 713 33.543 3.105 7.911 1.00 0.15 H new ATOM 0 HA LEU A 713 34.453 4.997 9.842 1.00 0.16 H new ATOM 0 HB2 LEU A 713 32.450 5.119 7.533 1.00 0.19 H new ATOM 0 HB3 LEU A 713 32.875 6.529 8.483 1.00 0.19 H new ATOM 0 HG LEU A 713 34.991 4.799 7.139 1.00 0.38 H new ATOM 0 HD11 LEU A 713 34.980 6.497 5.306 1.00 1.21 H new ATOM 0 HD12 LEU A 713 33.410 5.668 5.419 1.00 1.21 H new ATOM 0 HD13 LEU A 713 33.598 7.311 6.077 1.00 1.21 H new ATOM 0 HD21 LEU A 713 36.370 6.855 7.344 1.00 1.01 H new ATOM 0 HD22 LEU A 713 35.005 7.693 8.119 1.00 1.01 H new ATOM 0 HD23 LEU A 713 35.780 6.315 8.934 1.00 1.01 H new ATOM 441 N ILE A 714 31.309 4.004 10.021 1.00 0.14 N ATOM 442 CA ILE A 714 30.155 3.989 10.917 1.00 0.15 C ATOM 443 C ILE A 714 30.559 3.436 12.286 1.00 0.15 C ATOM 444 O ILE A 714 30.176 3.986 13.319 1.00 0.16 O ATOM 445 CB ILE A 714 29.003 3.169 10.318 1.00 0.16 C ATOM 446 CG1 ILE A 714 28.419 3.928 9.118 1.00 0.45 C ATOM 447 CG2 ILE A 714 27.906 2.957 11.372 1.00 0.43 C ATOM 448 CD1 ILE A 714 27.468 3.020 8.329 1.00 1.08 C ATOM 0 H ILE A 714 31.219 3.425 9.186 1.00 0.14 H new ATOM 0 HA ILE A 714 29.804 5.013 11.043 1.00 0.15 H new ATOM 0 HB ILE A 714 29.379 2.198 9.997 1.00 0.16 H new ATOM 0 HG12 ILE A 714 27.885 4.813 9.463 1.00 0.45 H new ATOM 0 HG13 ILE A 714 29.224 4.274 8.470 1.00 0.45 H new ATOM 0 HG21 ILE A 714 27.093 2.375 10.939 1.00 0.43 H new ATOM 0 HG22 ILE A 714 28.321 2.422 12.226 1.00 0.43 H new ATOM 0 HG23 ILE A 714 27.525 3.924 11.700 1.00 0.43 H new ATOM 0 HD11 ILE A 714 27.060 3.570 7.481 1.00 1.08 H new ATOM 0 HD12 ILE A 714 28.013 2.148 7.968 1.00 1.08 H new ATOM 0 HD13 ILE A 714 26.653 2.696 8.977 1.00 1.08 H new ATOM 460 N TRP A 715 31.353 2.366 12.293 1.00 0.14 N ATOM 461 CA TRP A 715 31.805 1.800 13.562 1.00 0.14 C ATOM 462 C TRP A 715 32.519 2.904 14.339 1.00 0.13 C ATOM 463 O TRP A 715 32.293 3.080 15.534 1.00 0.13 O ATOM 464 CB TRP A 715 32.766 0.633 13.302 1.00 0.16 C ATOM 465 CG TRP A 715 33.177 -0.044 14.584 1.00 0.17 C ATOM 466 CD1 TRP A 715 32.621 0.141 15.812 1.00 0.18 C ATOM 467 CD2 TRP A 715 34.255 -1.010 14.774 1.00 0.21 C ATOM 468 NE1 TRP A 715 33.275 -0.667 16.725 1.00 0.22 N ATOM 469 CE2 TRP A 715 34.291 -1.389 16.136 1.00 0.24 C ATOM 470 CE3 TRP A 715 35.191 -1.593 13.900 1.00 0.23 C ATOM 471 CZ2 TRP A 715 35.223 -2.311 16.616 1.00 0.29 C ATOM 472 CZ3 TRP A 715 36.132 -2.520 14.380 1.00 0.28 C ATOM 473 CH2 TRP A 715 36.146 -2.879 15.735 1.00 0.31 C ATOM 0 H TRP A 715 31.689 1.885 11.459 1.00 0.14 H new ATOM 0 HA TRP A 715 30.957 1.422 14.134 1.00 0.14 H new ATOM 0 HB2 TRP A 715 32.288 -0.093 12.644 1.00 0.16 H new ATOM 0 HB3 TRP A 715 33.652 0.999 12.783 1.00 0.16 H new ATOM 0 HD1 TRP A 715 31.803 0.809 16.037 1.00 0.18 H new ATOM 0 HE1 TRP A 715 33.034 -0.722 17.715 1.00 0.22 H new ATOM 0 HE3 TRP A 715 35.186 -1.326 12.853 1.00 0.23 H new ATOM 0 HZ2 TRP A 715 35.230 -2.583 17.661 1.00 0.29 H new ATOM 0 HZ3 TRP A 715 36.848 -2.958 13.701 1.00 0.28 H new ATOM 0 HH2 TRP A 715 36.870 -3.594 16.097 1.00 0.31 H new ATOM 484 N LYS A 716 33.405 3.622 13.660 1.00 0.14 N ATOM 485 CA LYS A 716 34.182 4.680 14.305 1.00 0.14 C ATOM 486 C LYS A 716 33.273 5.775 14.854 1.00 0.14 C ATOM 487 O LYS A 716 33.491 6.266 15.962 1.00 0.13 O ATOM 488 CB LYS A 716 35.175 5.266 13.278 1.00 0.19 C ATOM 489 CG LYS A 716 35.977 6.501 13.786 1.00 0.25 C ATOM 490 CD LYS A 716 37.140 6.163 14.758 1.00 0.39 C ATOM 491 CE LYS A 716 36.669 5.791 16.169 1.00 0.59 C ATOM 492 NZ LYS A 716 37.837 5.853 17.094 1.00 0.77 N ATOM 0 H LYS A 716 33.605 3.494 12.668 1.00 0.14 H new ATOM 0 HA LYS A 716 34.729 4.258 15.148 1.00 0.14 H new ATOM 0 HB2 LYS A 716 35.879 4.486 12.987 1.00 0.19 H new ATOM 0 HB3 LYS A 716 34.625 5.550 12.381 1.00 0.19 H new ATOM 0 HG2 LYS A 716 36.383 7.033 12.925 1.00 0.25 H new ATOM 0 HG3 LYS A 716 35.290 7.183 14.286 1.00 0.25 H new ATOM 0 HD2 LYS A 716 37.718 5.336 14.347 1.00 0.39 H new ATOM 0 HD3 LYS A 716 37.811 7.020 14.821 1.00 0.39 H new ATOM 0 HE2 LYS A 716 35.888 6.476 16.500 1.00 0.59 H new ATOM 0 HE3 LYS A 716 36.237 4.790 16.172 1.00 0.59 H new ATOM 0 HZ1 LYS A 716 37.532 5.603 18.056 1.00 0.77 H new ATOM 0 HZ2 LYS A 716 38.567 5.183 16.777 1.00 0.77 H new ATOM 0 HZ3 LYS A 716 38.228 6.817 17.095 1.00 0.77 H new ATOM 506 N LEU A 717 32.273 6.175 14.083 1.00 0.15 N ATOM 507 CA LEU A 717 31.376 7.235 14.524 1.00 0.16 C ATOM 508 C LEU A 717 30.627 6.830 15.803 1.00 0.15 C ATOM 509 O LEU A 717 30.510 7.623 16.737 1.00 0.16 O ATOM 510 CB LEU A 717 30.375 7.529 13.393 1.00 0.18 C ATOM 511 CG LEU A 717 29.836 8.970 13.496 1.00 1.11 C ATOM 512 CD1 LEU A 717 30.962 9.988 13.184 1.00 1.74 C ATOM 513 CD2 LEU A 717 28.657 9.152 12.506 1.00 1.58 C ATOM 0 H LEU A 717 32.063 5.789 13.162 1.00 0.15 H new ATOM 0 HA LEU A 717 31.959 8.127 14.753 1.00 0.16 H new ATOM 0 HB2 LEU A 717 30.859 7.386 12.427 1.00 0.18 H new ATOM 0 HB3 LEU A 717 29.547 6.822 13.442 1.00 0.18 H new ATOM 0 HG LEU A 717 29.483 9.149 14.511 1.00 1.11 H new ATOM 0 HD11 LEU A 717 30.568 11.001 13.260 1.00 1.74 H new ATOM 0 HD12 LEU A 717 31.776 9.861 13.898 1.00 1.74 H new ATOM 0 HD13 LEU A 717 31.336 9.819 12.174 1.00 1.74 H new ATOM 0 HD21 LEU A 717 28.275 10.170 12.578 1.00 1.58 H new ATOM 0 HD22 LEU A 717 29.003 8.965 11.489 1.00 1.58 H new ATOM 0 HD23 LEU A 717 27.862 8.448 12.753 1.00 1.58 H new ATOM 525 N LEU A 718 30.151 5.589 15.855 1.00 0.15 N ATOM 526 CA LEU A 718 29.451 5.097 17.047 1.00 0.16 C ATOM 527 C LEU A 718 30.425 4.990 18.221 1.00 0.15 C ATOM 528 O LEU A 718 30.060 5.297 19.357 1.00 0.16 O ATOM 529 CB LEU A 718 28.842 3.716 16.776 1.00 0.20 C ATOM 530 CG LEU A 718 27.669 3.824 15.781 1.00 0.41 C ATOM 531 CD1 LEU A 718 27.471 2.474 15.079 1.00 1.31 C ATOM 532 CD2 LEU A 718 26.368 4.189 16.522 1.00 1.01 C ATOM 0 H LEU A 718 30.233 4.910 15.098 1.00 0.15 H new ATOM 0 HA LEU A 718 28.656 5.801 17.292 1.00 0.16 H new ATOM 0 HB2 LEU A 718 29.605 3.049 16.375 1.00 0.20 H new ATOM 0 HB3 LEU A 718 28.493 3.277 17.711 1.00 0.20 H new ATOM 0 HG LEU A 718 27.901 4.601 15.052 1.00 0.41 H new ATOM 0 HD11 LEU A 718 26.642 2.548 14.375 1.00 1.31 H new ATOM 0 HD12 LEU A 718 28.381 2.207 14.542 1.00 1.31 H new ATOM 0 HD13 LEU A 718 27.249 1.707 15.821 1.00 1.31 H new ATOM 0 HD21 LEU A 718 25.549 4.261 15.806 1.00 1.01 H new ATOM 0 HD22 LEU A 718 26.139 3.418 17.257 1.00 1.01 H new ATOM 0 HD23 LEU A 718 26.494 5.146 17.028 1.00 1.01 H new ATOM 544 N ILE A 719 31.649 4.557 17.968 1.00 0.14 N ATOM 545 CA ILE A 719 32.617 4.437 19.062 1.00 0.14 C ATOM 546 C ILE A 719 32.861 5.793 19.705 1.00 0.13 C ATOM 547 O ILE A 719 32.946 5.916 20.927 1.00 0.13 O ATOM 548 CB ILE A 719 33.958 3.850 18.588 1.00 0.16 C ATOM 549 CG1 ILE A 719 33.777 2.369 18.243 1.00 0.24 C ATOM 550 CG2 ILE A 719 35.006 3.982 19.708 1.00 0.15 C ATOM 551 CD1 ILE A 719 35.021 1.861 17.509 1.00 1.04 C ATOM 0 H ILE A 719 31.995 4.288 17.047 1.00 0.14 H new ATOM 0 HA ILE A 719 32.187 3.752 19.793 1.00 0.14 H new ATOM 0 HB ILE A 719 34.294 4.394 17.706 1.00 0.16 H new ATOM 0 HG12 ILE A 719 33.616 1.790 19.152 1.00 0.24 H new ATOM 0 HG13 ILE A 719 32.893 2.235 17.619 1.00 0.24 H new ATOM 0 HG21 ILE A 719 35.955 3.565 19.370 1.00 0.15 H new ATOM 0 HG22 ILE A 719 35.140 5.034 19.958 1.00 0.15 H new ATOM 0 HG23 ILE A 719 34.666 3.440 20.590 1.00 0.15 H new ATOM 0 HD11 ILE A 719 34.893 0.807 17.263 1.00 1.04 H new ATOM 0 HD12 ILE A 719 35.161 2.433 16.592 1.00 1.04 H new ATOM 0 HD13 ILE A 719 35.895 1.981 18.149 1.00 1.04 H new ATOM 563 N THR A 720 32.937 6.811 18.858 1.00 0.14 N ATOM 564 CA THR A 720 33.129 8.168 19.327 1.00 0.15 C ATOM 565 C THR A 720 31.952 8.570 20.209 1.00 0.15 C ATOM 566 O THR A 720 32.131 9.225 21.236 1.00 0.17 O ATOM 567 CB THR A 720 33.234 9.128 18.140 1.00 0.18 C ATOM 568 OG1 THR A 720 34.148 8.604 17.187 1.00 0.25 O ATOM 569 CG2 THR A 720 33.730 10.490 18.628 1.00 0.25 C ATOM 0 H THR A 720 32.868 6.718 17.845 1.00 0.14 H new ATOM 0 HA THR A 720 34.053 8.219 19.903 1.00 0.15 H new ATOM 0 HB THR A 720 32.254 9.243 17.678 1.00 0.18 H new ATOM 0 HG1 THR A 720 33.730 7.857 16.709 1.00 0.25 H new ATOM 0 HG21 THR A 720 33.805 11.174 17.783 1.00 0.25 H new ATOM 0 HG22 THR A 720 33.029 10.892 19.359 1.00 0.25 H new ATOM 0 HG23 THR A 720 34.710 10.376 19.090 1.00 0.25 H new ATOM 577 N ILE A 721 30.739 8.196 19.784 1.00 0.15 N ATOM 578 CA ILE A 721 29.507 8.523 20.495 1.00 0.18 C ATOM 579 C ILE A 721 29.347 7.770 21.824 1.00 0.17 C ATOM 580 O ILE A 721 28.917 8.374 22.808 1.00 0.18 O ATOM 581 CB ILE A 721 28.287 8.305 19.588 1.00 0.23 C ATOM 582 CG1 ILE A 721 28.331 9.330 18.438 1.00 0.82 C ATOM 583 CG2 ILE A 721 27.003 8.519 20.397 1.00 0.86 C ATOM 584 CD1 ILE A 721 27.230 9.050 17.397 1.00 1.36 C ATOM 0 H ILE A 721 30.589 7.655 18.932 1.00 0.15 H new ATOM 0 HA ILE A 721 29.574 9.579 20.757 1.00 0.18 H new ATOM 0 HB ILE A 721 28.303 7.291 19.189 1.00 0.23 H new ATOM 0 HG12 ILE A 721 28.208 10.336 18.839 1.00 0.82 H new ATOM 0 HG13 ILE A 721 29.308 9.297 17.955 1.00 0.82 H new ATOM 0 HG21 ILE A 721 26.137 8.364 19.753 1.00 0.86 H new ATOM 0 HG22 ILE A 721 26.972 7.810 21.224 1.00 0.86 H new ATOM 0 HG23 ILE A 721 26.986 9.536 20.790 1.00 0.86 H new ATOM 0 HD11 ILE A 721 27.287 9.790 16.599 1.00 1.36 H new ATOM 0 HD12 ILE A 721 27.370 8.053 16.979 1.00 1.36 H new ATOM 0 HD13 ILE A 721 26.253 9.108 17.876 1.00 1.36 H new ATOM 596 N HIS A 722 29.690 6.470 21.895 1.00 0.18 N ATOM 597 CA HIS A 722 29.548 5.763 23.174 1.00 0.19 C ATOM 598 C HIS A 722 30.397 6.502 24.191 1.00 0.18 C ATOM 599 O HIS A 722 29.891 6.973 25.210 1.00 0.20 O ATOM 600 CB HIS A 722 30.000 4.302 23.040 1.00 0.22 C ATOM 601 CG HIS A 722 28.942 3.501 22.318 1.00 0.26 C ATOM 602 ND1 HIS A 722 28.742 3.592 20.947 1.00 0.26 N ATOM 603 CD2 HIS A 722 28.023 2.582 22.767 1.00 0.33 C ATOM 604 CE1 HIS A 722 27.739 2.750 20.626 1.00 0.32 C ATOM 605 NE2 HIS A 722 27.266 2.111 21.698 1.00 0.36 N ATOM 0 H HIS A 722 30.050 5.913 21.120 1.00 0.18 H new ATOM 0 HA HIS A 722 28.505 5.744 23.490 1.00 0.19 H new ATOM 0 HB2 HIS A 722 30.942 4.252 22.494 1.00 0.22 H new ATOM 0 HB3 HIS A 722 30.181 3.876 24.027 1.00 0.22 H new ATOM 0 HD1 HIS A 722 29.260 4.187 20.300 1.00 0.26 H new ATOM 0 HD2 HIS A 722 27.906 2.272 23.795 1.00 0.33 H new ATOM 0 HE1 HIS A 722 27.364 2.610 19.623 1.00 0.32 H new