USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 258 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 699 SER OG : rot -7:sc= -0.452 USER MOD Single : A 701 MET CE :methyl 154:sc= -0.168 (180deg=-1.06) USER MOD Single : A 720 THR OG1 : rot 65:sc= 0.864 USER MOD Single : A 722 HIS : no HE2:sc= 1.02 K(o=1,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 694 41.769 -15.336 -2.609 1.00 1.00 N ATOM 132 CA LEU A 694 42.072 -14.348 -1.597 1.00 1.00 C ATOM 133 C LEU A 694 42.372 -13.017 -2.262 1.00 1.00 C ATOM 134 O LEU A 694 41.961 -11.964 -1.779 1.00 1.00 O ATOM 135 CB LEU A 694 43.278 -14.795 -0.767 1.00 1.00 C ATOM 136 CG LEU A 694 42.822 -15.776 0.315 1.00 1.00 C ATOM 137 CD1 LEU A 694 42.198 -17.010 -0.342 1.00 1.00 C ATOM 138 CD2 LEU A 694 44.028 -16.204 1.153 1.00 1.00 C ATOM 0 HA LEU A 694 41.212 -14.239 -0.937 1.00 1.00 H new ATOM 0 HB2 LEU A 694 44.020 -15.267 -1.411 1.00 1.00 H new ATOM 0 HB3 LEU A 694 43.758 -13.930 -0.309 1.00 1.00 H new ATOM 0 HG LEU A 694 42.084 -15.292 0.955 1.00 1.00 H new ATOM 0 HD11 LEU A 694 41.874 -17.708 0.430 1.00 1.00 H new ATOM 0 HD12 LEU A 694 41.340 -16.708 -0.942 1.00 1.00 H new ATOM 0 HD13 LEU A 694 42.936 -17.494 -0.982 1.00 1.00 H new ATOM 0 HD21 LEU A 694 43.705 -16.903 1.925 1.00 1.00 H new ATOM 0 HD22 LEU A 694 44.764 -16.687 0.511 1.00 1.00 H new ATOM 0 HD23 LEU A 694 44.475 -15.327 1.622 1.00 1.00 H new ATOM 150 N VAL A 695 43.089 -13.071 -3.378 1.00 1.00 N ATOM 151 CA VAL A 695 43.444 -11.858 -4.105 1.00 1.00 C ATOM 152 C VAL A 695 42.184 -11.176 -4.591 1.00 1.00 C ATOM 153 O VAL A 695 42.014 -9.966 -4.442 1.00 1.00 O ATOM 154 CB VAL A 695 44.340 -12.200 -5.296 1.00 1.00 C ATOM 155 CG1 VAL A 695 44.529 -10.957 -6.167 1.00 1.00 C ATOM 156 CG2 VAL A 695 45.702 -12.678 -4.789 1.00 1.00 C ATOM 0 H VAL A 695 43.434 -13.935 -3.797 1.00 1.00 H new ATOM 0 HA VAL A 695 43.987 -11.188 -3.439 1.00 1.00 H new ATOM 0 HB VAL A 695 43.874 -12.989 -5.886 1.00 1.00 H new ATOM 0 HG11 VAL A 695 45.168 -11.201 -7.016 1.00 1.00 H new ATOM 0 HG12 VAL A 695 43.559 -10.616 -6.529 1.00 1.00 H new ATOM 0 HG13 VAL A 695 44.995 -10.167 -5.578 1.00 1.00 H new ATOM 0 HG21 VAL A 695 46.341 -12.922 -5.638 1.00 1.00 H new ATOM 0 HG22 VAL A 695 46.168 -11.889 -4.199 1.00 1.00 H new ATOM 0 HG23 VAL A 695 45.569 -13.564 -4.169 1.00 1.00 H new ATOM 166 N VAL A 696 41.291 -11.976 -5.149 1.00 1.00 N ATOM 167 CA VAL A 696 40.027 -11.469 -5.633 1.00 1.00 C ATOM 168 C VAL A 696 39.224 -10.931 -4.461 1.00 1.00 C ATOM 169 O VAL A 696 38.600 -9.875 -4.553 1.00 1.00 O ATOM 170 CB VAL A 696 39.244 -12.581 -6.332 1.00 1.00 C ATOM 171 CG1 VAL A 696 37.837 -12.082 -6.667 1.00 1.00 C ATOM 172 CG2 VAL A 696 39.964 -12.975 -7.624 1.00 1.00 C ATOM 0 H VAL A 696 41.422 -12.980 -5.276 1.00 1.00 H new ATOM 0 HA VAL A 696 40.211 -10.669 -6.350 1.00 1.00 H new ATOM 0 HB VAL A 696 39.176 -13.447 -5.673 1.00 1.00 H new ATOM 0 HG11 VAL A 696 37.279 -12.875 -7.165 1.00 1.00 H new ATOM 0 HG12 VAL A 696 37.323 -11.799 -5.748 1.00 1.00 H new ATOM 0 HG13 VAL A 696 37.905 -11.217 -7.326 1.00 1.00 H new ATOM 0 HG21 VAL A 696 39.407 -13.768 -8.124 1.00 1.00 H new ATOM 0 HG22 VAL A 696 40.031 -12.109 -8.282 1.00 1.00 H new ATOM 0 HG23 VAL A 696 40.967 -13.330 -7.388 1.00 1.00 H new ATOM 182 N LEU A 697 39.221 -11.678 -3.363 1.00 1.00 N ATOM 183 CA LEU A 697 38.461 -11.272 -2.184 1.00 1.00 C ATOM 184 C LEU A 697 38.969 -9.948 -1.607 1.00 1.00 C ATOM 185 O LEU A 697 38.174 -9.077 -1.255 1.00 1.00 O ATOM 186 CB LEU A 697 38.550 -12.372 -1.115 1.00 1.00 C ATOM 187 CG LEU A 697 37.776 -11.965 0.147 1.00 1.00 C ATOM 188 CD1 LEU A 697 36.317 -11.666 -0.206 1.00 1.00 C ATOM 189 CD2 LEU A 697 37.823 -13.115 1.157 1.00 1.00 C ATOM 0 H LEU A 697 39.729 -12.557 -3.263 1.00 1.00 H new ATOM 0 HA LEU A 697 37.424 -11.125 -2.486 1.00 1.00 H new ATOM 0 HB2 LEU A 697 38.146 -13.304 -1.511 1.00 1.00 H new ATOM 0 HB3 LEU A 697 39.594 -12.558 -0.863 1.00 1.00 H new ATOM 0 HG LEU A 697 38.231 -11.072 0.575 1.00 1.00 H new ATOM 0 HD11 LEU A 697 35.776 -11.378 0.696 1.00 1.00 H new ATOM 0 HD12 LEU A 697 36.277 -10.851 -0.929 1.00 1.00 H new ATOM 0 HD13 LEU A 697 35.857 -12.556 -0.637 1.00 1.00 H new ATOM 0 HD21 LEU A 697 37.275 -12.832 2.056 1.00 1.00 H new ATOM 0 HD22 LEU A 697 37.368 -14.003 0.719 1.00 1.00 H new ATOM 0 HD23 LEU A 697 38.860 -13.329 1.416 1.00 1.00 H new ATOM 201 N LEU A 698 40.286 -9.791 -1.515 1.00 1.00 N ATOM 202 CA LEU A 698 40.855 -8.554 -0.984 1.00 1.00 C ATOM 203 C LEU A 698 40.511 -7.400 -1.900 1.00 1.00 C ATOM 204 O LEU A 698 40.136 -6.319 -1.448 1.00 1.00 O ATOM 205 CB LEU A 698 42.383 -8.657 -0.825 1.00 1.00 C ATOM 206 CG LEU A 698 42.765 -9.243 0.549 1.00 1.00 C ATOM 207 CD1 LEU A 698 42.375 -10.719 0.655 1.00 1.00 C ATOM 208 CD2 LEU A 698 44.278 -9.114 0.738 1.00 1.00 C ATOM 0 H LEU A 698 40.971 -10.492 -1.796 1.00 1.00 H new ATOM 0 HA LEU A 698 40.426 -8.382 0.003 1.00 1.00 H new ATOM 0 HB2 LEU A 698 42.792 -9.285 -1.617 1.00 1.00 H new ATOM 0 HB3 LEU A 698 42.830 -7.669 -0.939 1.00 1.00 H new ATOM 0 HG LEU A 698 42.228 -8.691 1.320 1.00 1.00 H new ATOM 0 HD11 LEU A 698 42.658 -11.101 1.636 1.00 1.00 H new ATOM 0 HD12 LEU A 698 41.298 -10.821 0.523 1.00 1.00 H new ATOM 0 HD13 LEU A 698 42.891 -11.288 -0.119 1.00 1.00 H new ATOM 0 HD21 LEU A 698 44.560 -9.525 1.707 1.00 1.00 H new ATOM 0 HD22 LEU A 698 44.791 -9.662 -0.052 1.00 1.00 H new ATOM 0 HD23 LEU A 698 44.562 -8.063 0.694 1.00 1.00 H new ATOM 220 N SER A 699 40.623 -7.646 -3.195 1.00 1.00 N ATOM 221 CA SER A 699 40.305 -6.637 -4.182 1.00 1.00 C ATOM 222 C SER A 699 38.834 -6.271 -4.091 1.00 1.00 C ATOM 223 O SER A 699 38.456 -5.116 -4.283 1.00 1.00 O ATOM 224 CB SER A 699 40.632 -7.170 -5.574 1.00 1.00 C ATOM 225 OG SER A 699 39.877 -8.351 -5.802 1.00 1.00 O ATOM 0 H SER A 699 40.932 -8.537 -3.584 1.00 1.00 H new ATOM 0 HA SER A 699 40.899 -5.743 -3.993 1.00 1.00 H new ATOM 0 HB2 SER A 699 40.397 -6.420 -6.330 1.00 1.00 H new ATOM 0 HB3 SER A 699 41.698 -7.382 -5.656 1.00 1.00 H new ATOM 0 HG SER A 699 39.408 -8.603 -4.979 1.00 1.00 H new ATOM 231 N VAL A 700 38.007 -7.264 -3.774 1.00 1.00 N ATOM 232 CA VAL A 700 36.573 -7.032 -3.638 1.00 1.00 C ATOM 233 C VAL A 700 36.329 -6.114 -2.456 1.00 1.00 C ATOM 234 O VAL A 700 35.555 -5.161 -2.533 1.00 1.00 O ATOM 235 CB VAL A 700 35.833 -8.356 -3.435 1.00 1.00 C ATOM 236 CG1 VAL A 700 34.367 -8.074 -3.099 1.00 1.00 C ATOM 237 CG2 VAL A 700 35.908 -9.184 -4.719 1.00 1.00 C ATOM 0 H VAL A 700 38.301 -8.226 -3.608 1.00 1.00 H new ATOM 0 HA VAL A 700 36.197 -6.566 -4.549 1.00 1.00 H new ATOM 0 HB VAL A 700 36.295 -8.908 -2.617 1.00 1.00 H new ATOM 0 HG11 VAL A 700 33.839 -9.017 -2.954 1.00 1.00 H new ATOM 0 HG12 VAL A 700 34.310 -7.482 -2.185 1.00 1.00 H new ATOM 0 HG13 VAL A 700 33.906 -7.522 -3.918 1.00 1.00 H new ATOM 0 HG21 VAL A 700 35.381 -10.127 -4.575 1.00 1.00 H new ATOM 0 HG22 VAL A 700 35.445 -8.631 -5.536 1.00 1.00 H new ATOM 0 HG23 VAL A 700 36.951 -9.385 -4.962 1.00 1.00 H new ATOM 247 N MET A 701 37.007 -6.419 -1.358 1.00 1.00 N ATOM 248 CA MET A 701 36.883 -5.627 -0.151 1.00 1.00 C ATOM 249 C MET A 701 37.356 -4.211 -0.421 1.00 1.00 C ATOM 250 O MET A 701 36.764 -3.245 0.063 1.00 1.00 O ATOM 251 CB MET A 701 37.714 -6.248 0.973 1.00 1.00 C ATOM 252 CG MET A 701 37.522 -5.443 2.260 1.00 1.00 C ATOM 253 SD MET A 701 38.439 -6.231 3.610 1.00 1.00 S ATOM 254 CE MET A 701 40.108 -5.911 2.985 1.00 1.00 C ATOM 0 H MET A 701 37.647 -7.209 -1.282 1.00 1.00 H new ATOM 0 HA MET A 701 35.837 -5.606 0.156 1.00 1.00 H new ATOM 0 HB2 MET A 701 37.413 -7.283 1.132 1.00 1.00 H new ATOM 0 HB3 MET A 701 38.768 -6.262 0.695 1.00 1.00 H new ATOM 0 HG2 MET A 701 37.872 -4.420 2.117 1.00 1.00 H new ATOM 0 HG3 MET A 701 36.463 -5.386 2.511 1.00 1.00 H new ATOM 0 HE1 MET A 701 40.809 -5.882 3.819 1.00 1.00 H new ATOM 0 HE2 MET A 701 40.397 -6.704 2.295 1.00 1.00 H new ATOM 0 HE3 MET A 701 40.124 -4.954 2.464 1.00 1.00 H new ATOM 264 N GLY A 702 38.431 -4.092 -1.196 1.00 1.00 N ATOM 265 CA GLY A 702 38.977 -2.779 -1.524 1.00 1.00 C ATOM 266 C GLY A 702 37.979 -1.963 -2.341 1.00 1.00 C ATOM 267 O GLY A 702 37.803 -0.766 -2.107 1.00 1.00 O ATOM 0 H GLY A 702 38.936 -4.879 -1.604 1.00 1.00 H new ATOM 0 HA2 GLY A 702 39.226 -2.245 -0.607 1.00 1.00 H new ATOM 0 HA3 GLY A 702 39.904 -2.896 -2.086 1.00 1.00 H new ATOM 271 N ALA A 703 37.333 -2.617 -3.304 1.00 1.00 N ATOM 272 CA ALA A 703 36.361 -1.940 -4.154 1.00 1.00 C ATOM 273 C ALA A 703 35.178 -1.442 -3.330 1.00 1.00 C ATOM 274 O ALA A 703 34.674 -0.344 -3.559 1.00 1.00 O ATOM 275 CB ALA A 703 35.860 -2.899 -5.238 1.00 1.00 C ATOM 0 H ALA A 703 37.464 -3.607 -3.513 1.00 1.00 H new ATOM 0 HA ALA A 703 36.850 -1.084 -4.620 1.00 1.00 H new ATOM 0 HB1 ALA A 703 35.134 -2.387 -5.870 1.00 1.00 H new ATOM 0 HB2 ALA A 703 36.701 -3.231 -5.847 1.00 1.00 H new ATOM 0 HB3 ALA A 703 35.388 -3.763 -4.770 1.00 1.00 H new ATOM 281 N ILE A 704 34.739 -2.249 -2.371 1.00 1.00 N ATOM 282 CA ILE A 704 33.611 -1.856 -1.535 1.00 1.00 C ATOM 283 C ILE A 704 33.960 -0.613 -0.723 1.00 1.00 C ATOM 284 O ILE A 704 33.157 0.313 -0.610 1.00 1.00 O ATOM 285 CB ILE A 704 33.243 -2.998 -0.585 1.00 1.00 C ATOM 286 CG1 ILE A 704 32.675 -4.168 -1.391 1.00 1.00 C ATOM 287 CG2 ILE A 704 32.193 -2.510 0.417 1.00 1.00 C ATOM 288 CD1 ILE A 704 32.562 -5.402 -0.493 1.00 1.00 C ATOM 0 H ILE A 704 35.138 -3.163 -2.155 1.00 1.00 H new ATOM 0 HA ILE A 704 32.762 -1.632 -2.181 1.00 1.00 H new ATOM 0 HB ILE A 704 34.133 -3.325 -0.047 1.00 1.00 H new ATOM 0 HG12 ILE A 704 31.696 -3.906 -1.791 1.00 1.00 H new ATOM 0 HG13 ILE A 704 33.320 -4.383 -2.243 1.00 1.00 H new ATOM 0 HG21 ILE A 704 31.930 -3.323 1.094 1.00 1.00 H new ATOM 0 HG22 ILE A 704 32.598 -1.676 0.991 1.00 1.00 H new ATOM 0 HG23 ILE A 704 31.302 -2.183 -0.120 1.00 1.00 H new ATOM 0 HD11 ILE A 704 32.157 -6.235 -1.068 1.00 1.00 H new ATOM 0 HD12 ILE A 704 33.549 -5.668 -0.114 1.00 1.00 H new ATOM 0 HD13 ILE A 704 31.899 -5.183 0.344 1.00 1.00 H new ATOM 300 N LEU A 705 35.159 -0.598 -0.152 1.00 1.00 N ATOM 301 CA LEU A 705 35.588 0.534 0.657 1.00 1.00 C ATOM 302 C LEU A 705 35.648 1.810 -0.186 1.00 1.00 C ATOM 303 O LEU A 705 35.230 2.874 0.263 1.00 1.00 O ATOM 304 CB LEU A 705 36.968 0.237 1.259 1.00 1.00 C ATOM 305 CG LEU A 705 37.455 1.422 2.103 1.00 1.00 C ATOM 306 CD1 LEU A 705 36.441 1.729 3.207 1.00 1.00 C ATOM 307 CD2 LEU A 705 38.803 1.065 2.736 1.00 1.00 C ATOM 0 H LEU A 705 35.844 -1.349 -0.233 1.00 1.00 H new ATOM 0 HA LEU A 705 34.865 0.688 1.458 1.00 1.00 H new ATOM 0 HB2 LEU A 705 36.916 -0.659 1.877 1.00 1.00 H new ATOM 0 HB3 LEU A 705 37.683 0.033 0.461 1.00 1.00 H new ATOM 0 HG LEU A 705 37.564 2.299 1.466 1.00 1.00 H new ATOM 0 HD11 LEU A 705 36.794 2.571 3.802 1.00 1.00 H new ATOM 0 HD12 LEU A 705 35.480 1.979 2.759 1.00 1.00 H new ATOM 0 HD13 LEU A 705 36.326 0.855 3.848 1.00 1.00 H new ATOM 0 HD21 LEU A 705 39.156 1.903 3.338 1.00 1.00 H new ATOM 0 HD22 LEU A 705 38.686 0.187 3.371 1.00 1.00 H new ATOM 0 HD23 LEU A 705 39.528 0.851 1.951 1.00 1.00 H new ATOM 319 N LEU A 706 36.185 1.703 -1.400 1.00 1.00 N ATOM 320 CA LEU A 706 36.311 2.868 -2.289 1.00 1.00 C ATOM 321 C LEU A 706 34.945 3.450 -2.663 1.00 1.00 C ATOM 322 O LEU A 706 34.761 4.666 -2.705 1.00 1.00 O ATOM 323 CB LEU A 706 37.074 2.477 -3.559 1.00 1.00 C ATOM 324 CG LEU A 706 38.541 2.183 -3.213 1.00 1.00 C ATOM 325 CD1 LEU A 706 39.229 1.593 -4.442 1.00 1.00 C ATOM 326 CD2 LEU A 706 39.267 3.471 -2.791 1.00 1.00 C ATOM 0 H LEU A 706 36.539 0.831 -1.793 1.00 1.00 H new ATOM 0 HA LEU A 706 36.864 3.637 -1.749 1.00 1.00 H new ATOM 0 HB2 LEU A 706 36.615 1.600 -4.015 1.00 1.00 H new ATOM 0 HB3 LEU A 706 37.018 3.283 -4.291 1.00 1.00 H new ATOM 0 HG LEU A 706 38.577 1.477 -2.383 1.00 1.00 H new ATOM 0 HD11 LEU A 706 40.272 1.380 -4.208 1.00 1.00 H new ATOM 0 HD12 LEU A 706 38.727 0.670 -4.732 1.00 1.00 H new ATOM 0 HD13 LEU A 706 39.180 2.307 -5.264 1.00 1.00 H new ATOM 0 HD21 LEU A 706 40.305 3.241 -2.550 1.00 1.00 H new ATOM 0 HD22 LEU A 706 39.235 4.191 -3.609 1.00 1.00 H new ATOM 0 HD23 LEU A 706 38.776 3.895 -1.915 1.00 1.00 H new ATOM 338 N ILE A 707 33.995 2.570 -2.933 1.00 1.00 N ATOM 339 CA ILE A 707 32.648 2.971 -3.306 1.00 1.00 C ATOM 340 C ILE A 707 31.977 3.722 -2.152 1.00 1.00 C ATOM 341 O ILE A 707 31.228 4.657 -2.382 1.00 1.00 O ATOM 342 CB ILE A 707 31.821 1.759 -3.726 1.00 1.00 C ATOM 343 CG1 ILE A 707 32.396 1.187 -5.037 1.00 1.00 C ATOM 344 CG2 ILE A 707 30.367 2.194 -3.954 1.00 1.00 C ATOM 345 CD1 ILE A 707 31.784 -0.193 -5.302 1.00 1.00 C ATOM 0 H ILE A 707 34.135 1.560 -2.900 1.00 1.00 H new ATOM 0 HA ILE A 707 32.710 3.645 -4.160 1.00 1.00 H new ATOM 0 HB ILE A 707 31.856 0.998 -2.946 1.00 1.00 H new ATOM 0 HG12 ILE A 707 32.177 1.859 -5.867 1.00 1.00 H new ATOM 0 HG13 ILE A 707 33.481 1.109 -4.967 1.00 1.00 H new ATOM 0 HG21 ILE A 707 29.772 1.332 -4.254 1.00 1.00 H new ATOM 0 HG22 ILE A 707 29.963 2.610 -3.031 1.00 1.00 H new ATOM 0 HG23 ILE A 707 30.332 2.950 -4.739 1.00 1.00 H new ATOM 0 HD11 ILE A 707 32.189 -0.599 -6.229 1.00 1.00 H new ATOM 0 HD12 ILE A 707 32.025 -0.863 -4.476 1.00 1.00 H new ATOM 0 HD13 ILE A 707 30.701 -0.100 -5.390 1.00 1.00 H new ATOM 357 N GLY A 708 32.180 3.272 -0.915 1.00 1.00 N ATOM 358 CA GLY A 708 31.556 3.919 0.219 1.00 1.00 C ATOM 359 C GLY A 708 32.181 5.288 0.467 1.00 1.00 C ATOM 360 O GLY A 708 31.480 6.268 0.723 1.00 1.00 O ATOM 0 H GLY A 708 32.766 2.470 -0.682 1.00 1.00 H new ATOM 0 HA2 GLY A 708 30.487 4.029 0.039 1.00 1.00 H new ATOM 0 HA3 GLY A 708 31.667 3.296 1.107 1.00 1.00 H new ATOM 364 N LEU A 709 33.505 5.341 0.376 1.00 1.00 N ATOM 365 CA LEU A 709 34.263 6.568 0.551 1.00 1.00 C ATOM 366 C LEU A 709 33.981 7.538 -0.584 1.00 1.00 C ATOM 367 O LEU A 709 33.927 8.749 -0.389 1.00 1.00 O ATOM 368 CB LEU A 709 35.766 6.255 0.607 1.00 1.00 C ATOM 369 CG LEU A 709 36.095 5.481 1.893 1.00 1.00 C ATOM 370 CD1 LEU A 709 37.555 5.026 1.855 1.00 1.00 C ATOM 371 CD2 LEU A 709 35.878 6.369 3.122 1.00 1.00 C ATOM 0 H LEU A 709 34.084 4.525 0.177 1.00 1.00 H new ATOM 0 HA LEU A 709 33.957 7.031 1.489 1.00 1.00 H new ATOM 0 HB2 LEU A 709 36.056 5.668 -0.265 1.00 1.00 H new ATOM 0 HB3 LEU A 709 36.340 7.181 0.573 1.00 1.00 H new ATOM 0 HG LEU A 709 35.436 4.615 1.958 1.00 1.00 H new ATOM 0 HD11 LEU A 709 37.789 4.477 2.767 1.00 1.00 H new ATOM 0 HD12 LEU A 709 37.712 4.379 0.992 1.00 1.00 H new ATOM 0 HD13 LEU A 709 38.206 5.897 1.779 1.00 1.00 H new ATOM 0 HD21 LEU A 709 36.115 5.806 4.024 1.00 1.00 H new ATOM 0 HD22 LEU A 709 36.526 7.243 3.059 1.00 1.00 H new ATOM 0 HD23 LEU A 709 34.837 6.691 3.159 1.00 1.00 H new ATOM 383 N ALA A 710 33.837 6.988 -1.790 1.00 1.00 N ATOM 384 CA ALA A 710 33.607 7.807 -2.978 1.00 1.00 C ATOM 385 C ALA A 710 32.720 9.013 -2.681 1.00 1.00 C ATOM 386 O ALA A 710 33.158 10.154 -2.829 1.00 1.00 O ATOM 387 CB ALA A 710 32.974 6.957 -4.080 1.00 1.00 C ATOM 0 H ALA A 710 33.875 5.984 -1.969 1.00 1.00 H new ATOM 0 HA ALA A 710 34.575 8.184 -3.309 1.00 1.00 H new ATOM 0 HB1 ALA A 710 32.805 7.573 -4.963 1.00 1.00 H new ATOM 0 HB2 ALA A 710 33.642 6.134 -4.334 1.00 1.00 H new ATOM 0 HB3 ALA A 710 32.023 6.557 -3.730 1.00 1.00 H new ATOM 393 N PRO A 711 31.497 8.805 -2.270 1.00 1.00 N ATOM 394 CA PRO A 711 30.573 9.934 -1.959 1.00 1.00 C ATOM 395 C PRO A 711 31.067 10.821 -0.816 1.00 1.00 C ATOM 396 O PRO A 711 30.822 12.025 -0.818 1.00 1.00 O ATOM 397 CB PRO A 711 29.259 9.243 -1.580 1.00 1.00 C ATOM 398 CG PRO A 711 29.637 7.851 -1.203 1.00 1.00 C ATOM 399 CD PRO A 711 30.851 7.501 -2.057 1.00 1.00 C ATOM 0 HA PRO A 711 30.481 10.611 -2.808 1.00 1.00 H new ATOM 0 HB2 PRO A 711 28.771 9.755 -0.751 1.00 1.00 H new ATOM 0 HB3 PRO A 711 28.558 9.247 -2.415 1.00 1.00 H new ATOM 0 HG2 PRO A 711 29.874 7.785 -0.141 1.00 1.00 H new ATOM 0 HG3 PRO A 711 28.816 7.159 -1.390 1.00 1.00 H new ATOM 0 HD2 PRO A 711 31.514 6.801 -1.548 1.00 1.00 H new ATOM 0 HD3 PRO A 711 30.560 7.036 -2.999 1.00 1.00 H new ATOM 407 N LEU A 712 31.792 10.240 0.141 1.00 1.00 N ATOM 408 CA LEU A 712 32.322 11.032 1.237 1.00 1.00 C ATOM 409 C LEU A 712 33.349 12.016 0.701 1.00 1.00 C ATOM 410 O LEU A 712 33.331 13.194 1.052 1.00 1.00 O ATOM 411 CB LEU A 712 32.965 10.128 2.293 1.00 1.00 C ATOM 412 CG LEU A 712 31.879 9.315 3.006 1.00 1.00 C ATOM 413 CD1 LEU A 712 32.537 8.261 3.897 1.00 1.00 C ATOM 414 CD2 LEU A 712 31.000 10.234 3.867 1.00 1.00 C ATOM 0 H LEU A 712 32.019 9.246 0.176 1.00 1.00 H new ATOM 0 HA LEU A 712 31.504 11.579 1.705 1.00 1.00 H new ATOM 0 HB2 LEU A 712 33.685 9.458 1.823 1.00 1.00 H new ATOM 0 HB3 LEU A 712 33.515 10.731 3.016 1.00 1.00 H new ATOM 0 HG LEU A 712 31.253 8.830 2.257 1.00 1.00 H new ATOM 0 HD11 LEU A 712 31.766 7.682 4.405 1.00 1.00 H new ATOM 0 HD12 LEU A 712 33.146 7.596 3.285 1.00 1.00 H new ATOM 0 HD13 LEU A 712 33.168 8.753 4.637 1.00 1.00 H new ATOM 0 HD21 LEU A 712 30.234 9.641 4.367 1.00 1.00 H new ATOM 0 HD22 LEU A 712 31.617 10.733 4.614 1.00 1.00 H new ATOM 0 HD23 LEU A 712 30.524 10.981 3.232 1.00 1.00 H new ATOM 426 N LEU A 713 34.224 11.539 -0.185 1.00 1.00 N ATOM 427 CA LEU A 713 35.219 12.416 -0.781 1.00 1.00 C ATOM 428 C LEU A 713 34.544 13.483 -1.621 1.00 1.00 C ATOM 429 O LEU A 713 34.912 14.652 -1.567 1.00 1.00 O ATOM 430 CB LEU A 713 36.209 11.629 -1.648 1.00 1.00 C ATOM 431 CG LEU A 713 37.325 11.039 -0.777 1.00 1.00 C ATOM 432 CD1 LEU A 713 36.740 10.041 0.217 1.00 1.00 C ATOM 433 CD2 LEU A 713 38.338 10.323 -1.674 1.00 1.00 C ATOM 0 H LEU A 713 34.261 10.569 -0.498 1.00 1.00 H new ATOM 0 HA LEU A 713 35.772 12.888 0.031 1.00 1.00 H new ATOM 0 HB2 LEU A 713 35.687 10.829 -2.174 1.00 1.00 H new ATOM 0 HB3 LEU A 713 36.638 12.283 -2.407 1.00 1.00 H new ATOM 0 HG LEU A 713 37.815 11.844 -0.229 1.00 1.00 H new ATOM 0 HD11 LEU A 713 37.540 9.627 0.831 1.00 1.00 H new ATOM 0 HD12 LEU A 713 36.016 10.546 0.856 1.00 1.00 H new ATOM 0 HD13 LEU A 713 36.245 9.235 -0.325 1.00 1.00 H new ATOM 0 HD21 LEU A 713 39.134 9.902 -1.060 1.00 1.00 H new ATOM 0 HD22 LEU A 713 37.839 9.523 -2.220 1.00 1.00 H new ATOM 0 HD23 LEU A 713 38.764 11.034 -2.382 1.00 1.00 H new ATOM 445 N ILE A 714 33.538 13.074 -2.393 1.00 1.00 N ATOM 446 CA ILE A 714 32.821 14.022 -3.228 1.00 1.00 C ATOM 447 C ILE A 714 32.112 15.038 -2.349 1.00 1.00 C ATOM 448 O ILE A 714 32.183 16.239 -2.599 1.00 1.00 O ATOM 449 CB ILE A 714 31.798 13.289 -4.099 1.00 1.00 C ATOM 450 CG1 ILE A 714 32.533 12.426 -5.127 1.00 1.00 C ATOM 451 CG2 ILE A 714 30.920 14.310 -4.825 1.00 1.00 C ATOM 452 CD1 ILE A 714 31.537 11.487 -5.812 1.00 1.00 C ATOM 0 H ILE A 714 33.209 12.110 -2.454 1.00 1.00 H new ATOM 0 HA ILE A 714 33.532 14.535 -3.876 1.00 1.00 H new ATOM 0 HB ILE A 714 31.172 12.655 -3.471 1.00 1.00 H new ATOM 0 HG12 ILE A 714 33.020 13.060 -5.868 1.00 1.00 H new ATOM 0 HG13 ILE A 714 33.317 11.848 -4.638 1.00 1.00 H new ATOM 0 HG21 ILE A 714 30.192 13.788 -5.445 1.00 1.00 H new ATOM 0 HG22 ILE A 714 30.398 14.927 -4.093 1.00 1.00 H new ATOM 0 HG23 ILE A 714 31.544 14.944 -5.455 1.00 1.00 H new ATOM 0 HD11 ILE A 714 32.061 10.872 -6.544 1.00 1.00 H new ATOM 0 HD12 ILE A 714 31.071 10.844 -5.066 1.00 1.00 H new ATOM 0 HD13 ILE A 714 30.769 12.075 -6.315 1.00 1.00 H new ATOM 464 N TRP A 715 31.458 14.557 -1.296 1.00 1.00 N ATOM 465 CA TRP A 715 30.779 15.453 -0.377 1.00 1.00 C ATOM 466 C TRP A 715 31.808 16.311 0.339 1.00 1.00 C ATOM 467 O TRP A 715 31.644 17.524 0.464 1.00 1.00 O ATOM 468 CB TRP A 715 29.972 14.647 0.642 1.00 1.00 C ATOM 469 CG TRP A 715 29.305 15.578 1.602 1.00 1.00 C ATOM 470 CD1 TRP A 715 28.100 16.163 1.408 1.00 1.00 C ATOM 471 CD2 TRP A 715 29.779 16.040 2.900 1.00 1.00 C ATOM 472 NE1 TRP A 715 27.805 16.955 2.503 1.00 1.00 N ATOM 473 CE2 TRP A 715 28.810 16.912 3.450 1.00 1.00 C ATOM 474 CE3 TRP A 715 30.945 15.789 3.646 1.00 1.00 C ATOM 475 CZ2 TRP A 715 28.991 17.515 4.695 1.00 1.00 C ATOM 476 CZ3 TRP A 715 31.130 16.395 4.900 1.00 1.00 C ATOM 477 CH2 TRP A 715 30.155 17.255 5.423 1.00 1.00 C ATOM 0 H TRP A 715 31.386 13.567 -1.063 1.00 1.00 H new ATOM 0 HA TRP A 715 30.096 16.094 -0.935 1.00 1.00 H new ATOM 0 HB2 TRP A 715 29.225 14.039 0.131 1.00 1.00 H new ATOM 0 HB3 TRP A 715 30.627 13.962 1.180 1.00 1.00 H new ATOM 0 HD1 TRP A 715 27.471 16.033 0.540 1.00 1.00 H new ATOM 0 HE1 TRP A 715 26.950 17.503 2.599 1.00 1.00 H new ATOM 0 HE3 TRP A 715 31.702 15.127 3.253 1.00 1.00 H new ATOM 0 HZ2 TRP A 715 28.237 18.178 5.093 1.00 1.00 H new ATOM 0 HZ3 TRP A 715 32.029 16.197 5.464 1.00 1.00 H new ATOM 0 HH2 TRP A 715 30.303 17.717 6.388 1.00 1.00 H new ATOM 488 N ALA A 716 32.869 15.661 0.810 1.00 1.00 N ATOM 489 CA ALA A 716 33.928 16.362 1.521 1.00 1.00 C ATOM 490 C ALA A 716 34.521 17.459 0.643 1.00 1.00 C ATOM 491 O ALA A 716 34.683 18.594 1.079 1.00 1.00 O ATOM 492 CB ALA A 716 35.030 15.381 1.924 1.00 1.00 C ATOM 0 H ALA A 716 33.016 14.656 0.712 1.00 1.00 H new ATOM 0 HA ALA A 716 33.501 16.814 2.416 1.00 1.00 H new ATOM 0 HB1 ALA A 716 35.817 15.916 2.455 1.00 1.00 H new ATOM 0 HB2 ALA A 716 34.612 14.611 2.573 1.00 1.00 H new ATOM 0 HB3 ALA A 716 35.447 14.915 1.031 1.00 1.00 H new ATOM 498 N LEU A 717 34.836 17.124 -0.600 1.00 1.00 N ATOM 499 CA LEU A 717 35.392 18.107 -1.507 1.00 1.00 C ATOM 500 C LEU A 717 34.386 19.215 -1.784 1.00 1.00 C ATOM 501 O LEU A 717 34.734 20.388 -1.763 1.00 1.00 O ATOM 502 CB LEU A 717 35.807 17.443 -2.823 1.00 1.00 C ATOM 503 CG LEU A 717 37.039 16.558 -2.591 1.00 1.00 C ATOM 504 CD1 LEU A 717 37.300 15.710 -3.837 1.00 1.00 C ATOM 505 CD2 LEU A 717 38.273 17.425 -2.300 1.00 1.00 C ATOM 0 H LEU A 717 34.717 16.192 -0.996 1.00 1.00 H new ATOM 0 HA LEU A 717 36.272 18.544 -1.035 1.00 1.00 H new ATOM 0 HB2 LEU A 717 34.985 16.843 -3.214 1.00 1.00 H new ATOM 0 HB3 LEU A 717 36.030 18.204 -3.571 1.00 1.00 H new ATOM 0 HG LEU A 717 36.850 15.911 -1.735 1.00 1.00 H new ATOM 0 HD11 LEU A 717 38.175 15.081 -3.672 1.00 1.00 H new ATOM 0 HD12 LEU A 717 36.433 15.080 -4.037 1.00 1.00 H new ATOM 0 HD13 LEU A 717 37.478 16.363 -4.691 1.00 1.00 H new ATOM 0 HD21 LEU A 717 39.139 16.783 -2.138 1.00 1.00 H new ATOM 0 HD22 LEU A 717 38.463 18.083 -3.148 1.00 1.00 H new ATOM 0 HD23 LEU A 717 38.094 18.025 -1.408 1.00 1.00 H new ATOM 517 N LEU A 718 33.127 18.848 -2.018 1.00 1.00 N ATOM 518 CA LEU A 718 32.108 19.856 -2.273 1.00 1.00 C ATOM 519 C LEU A 718 31.882 20.731 -1.047 1.00 1.00 C ATOM 520 O LEU A 718 31.807 21.951 -1.160 1.00 1.00 O ATOM 521 CB LEU A 718 30.793 19.189 -2.684 1.00 1.00 C ATOM 522 CG LEU A 718 30.938 18.579 -4.085 1.00 1.00 C ATOM 523 CD1 LEU A 718 29.718 17.708 -4.389 1.00 1.00 C ATOM 524 CD2 LEU A 718 31.046 19.688 -5.142 1.00 1.00 C ATOM 0 H LEU A 718 32.796 17.883 -2.036 1.00 1.00 H new ATOM 0 HA LEU A 718 32.460 20.489 -3.087 1.00 1.00 H new ATOM 0 HB2 LEU A 718 30.527 18.414 -1.965 1.00 1.00 H new ATOM 0 HB3 LEU A 718 29.985 19.921 -2.677 1.00 1.00 H new ATOM 0 HG LEU A 718 31.844 17.973 -4.113 1.00 1.00 H new ATOM 0 HD11 LEU A 718 29.820 17.274 -5.384 1.00 1.00 H new ATOM 0 HD12 LEU A 718 29.648 16.910 -3.650 1.00 1.00 H new ATOM 0 HD13 LEU A 718 28.816 18.319 -4.350 1.00 1.00 H new ATOM 0 HD21 LEU A 718 31.148 19.240 -6.130 1.00 1.00 H new ATOM 0 HD22 LEU A 718 30.148 20.305 -5.115 1.00 1.00 H new ATOM 0 HD23 LEU A 718 31.918 20.307 -4.932 1.00 1.00 H new ATOM 536 N ILE A 719 31.784 20.110 0.130 1.00 1.00 N ATOM 537 CA ILE A 719 31.577 20.878 1.350 1.00 1.00 C ATOM 538 C ILE A 719 32.852 21.624 1.683 1.00 1.00 C ATOM 539 O ILE A 719 32.821 22.802 2.043 1.00 1.00 O ATOM 540 CB ILE A 719 31.128 19.978 2.520 1.00 1.00 C ATOM 541 CG1 ILE A 719 30.256 20.794 3.486 1.00 1.00 C ATOM 542 CG2 ILE A 719 32.337 19.451 3.295 1.00 1.00 C ATOM 543 CD1 ILE A 719 28.897 21.109 2.846 1.00 1.00 C ATOM 0 H ILE A 719 31.843 19.100 0.260 1.00 1.00 H new ATOM 0 HA ILE A 719 30.773 21.595 1.187 1.00 1.00 H new ATOM 0 HB ILE A 719 30.568 19.138 2.109 1.00 1.00 H new ATOM 0 HG12 ILE A 719 30.109 20.237 4.411 1.00 1.00 H new ATOM 0 HG13 ILE A 719 30.764 21.721 3.750 1.00 1.00 H new ATOM 0 HG21 ILE A 719 31.996 18.819 4.115 1.00 1.00 H new ATOM 0 HG22 ILE A 719 32.971 18.868 2.627 1.00 1.00 H new ATOM 0 HG23 ILE A 719 32.906 20.290 3.696 1.00 1.00 H new ATOM 0 HD11 ILE A 719 28.292 21.688 3.544 1.00 1.00 H new ATOM 0 HD12 ILE A 719 29.049 21.685 1.933 1.00 1.00 H new ATOM 0 HD13 ILE A 719 28.383 20.178 2.606 1.00 1.00 H new ATOM 555 N THR A 720 33.983 20.939 1.522 1.00 1.00 N ATOM 556 CA THR A 720 35.269 21.569 1.772 1.00 1.00 C ATOM 557 C THR A 720 35.464 22.705 0.783 1.00 1.00 C ATOM 558 O THR A 720 35.875 23.805 1.154 1.00 1.00 O ATOM 559 CB THR A 720 36.406 20.556 1.627 1.00 1.00 C ATOM 560 OG1 THR A 720 36.244 19.522 2.588 1.00 1.00 O ATOM 561 CG2 THR A 720 37.746 21.257 1.855 1.00 1.00 C ATOM 0 H THR A 720 34.032 19.965 1.225 1.00 1.00 H new ATOM 0 HA THR A 720 35.283 21.955 2.791 1.00 1.00 H new ATOM 0 HB THR A 720 36.385 20.128 0.625 1.00 1.00 H new ATOM 0 HG1 THR A 720 35.423 19.022 2.395 1.00 1.00 H new ATOM 0 HG21 THR A 720 38.556 20.535 1.752 1.00 1.00 H new ATOM 0 HG22 THR A 720 37.871 22.051 1.119 1.00 1.00 H new ATOM 0 HG23 THR A 720 37.767 21.685 2.857 1.00 1.00 H new ATOM 569 N ILE A 721 35.149 22.436 -0.483 1.00 1.00 N ATOM 570 CA ILE A 721 35.285 23.469 -1.516 1.00 1.00 C ATOM 571 C ILE A 721 34.328 24.633 -1.257 1.00 1.00 C ATOM 572 O ILE A 721 34.701 25.799 -1.381 1.00 1.00 O ATOM 573 CB ILE A 721 35.037 22.886 -2.910 1.00 1.00 C ATOM 574 CG1 ILE A 721 36.202 21.956 -3.292 1.00 1.00 C ATOM 575 CG2 ILE A 721 34.918 24.024 -3.927 1.00 1.00 C ATOM 576 CD1 ILE A 721 37.305 22.749 -4.002 1.00 1.00 C ATOM 0 H ILE A 721 34.806 21.535 -0.816 1.00 1.00 H new ATOM 0 HA ILE A 721 36.307 23.845 -1.473 1.00 1.00 H new ATOM 0 HB ILE A 721 34.110 22.313 -2.908 1.00 1.00 H new ATOM 0 HG12 ILE A 721 36.605 21.480 -2.398 1.00 1.00 H new ATOM 0 HG13 ILE A 721 35.842 21.159 -3.942 1.00 1.00 H new ATOM 0 HG21 ILE A 721 34.742 23.608 -4.919 1.00 1.00 H new ATOM 0 HG22 ILE A 721 34.086 24.672 -3.652 1.00 1.00 H new ATOM 0 HG23 ILE A 721 35.842 24.603 -3.935 1.00 1.00 H new ATOM 0 HD11 ILE A 721 38.123 22.078 -4.266 1.00 1.00 H new ATOM 0 HD12 ILE A 721 36.901 23.203 -4.907 1.00 1.00 H new ATOM 0 HD13 ILE A 721 37.676 23.530 -3.338 1.00 1.00 H new ATOM 588 N HIS A 722 33.095 24.298 -0.896 1.00 1.00 N ATOM 589 CA HIS A 722 32.090 25.320 -0.620 1.00 1.00 C ATOM 590 C HIS A 722 32.541 26.207 0.537 1.00 1.00 C ATOM 591 O HIS A 722 32.331 27.419 0.520 1.00 1.00 O ATOM 592 CB HIS A 722 30.751 24.667 -0.272 1.00 1.00 C ATOM 593 CG HIS A 722 29.920 24.533 -1.519 1.00 1.00 C ATOM 594 ND1 HIS A 722 30.058 23.459 -2.385 1.00 1.00 N ATOM 595 CD2 HIS A 722 28.937 25.325 -2.059 1.00 1.00 C ATOM 596 CE1 HIS A 722 29.180 23.633 -3.389 1.00 1.00 C ATOM 597 NE2 HIS A 722 28.472 24.756 -3.240 1.00 1.00 N ATOM 0 H HIS A 722 32.768 23.338 -0.788 1.00 1.00 H new ATOM 0 HA HIS A 722 31.968 25.932 -1.514 1.00 1.00 H new ATOM 0 HB2 HIS A 722 30.917 23.687 0.174 1.00 1.00 H new ATOM 0 HB3 HIS A 722 30.222 25.268 0.468 1.00 1.00 H new ATOM 0 HD1 HIS A 722 30.707 22.679 -2.280 1.00 1.00 H new ATOM 0 HD2 HIS A 722 28.579 26.250 -1.631 1.00 1.00 H new ATOM 0 HE1 HIS A 722 29.062 22.948 -4.215 1.00 1.00 H new