USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 249 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 650 MET CE :methyl -146:sc= -0.461 (180deg=-1.12) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -3.598 10.678 -2.208 1.00 0.00 N ATOM 214 CA MET A 650 -2.614 10.065 -1.323 1.00 0.00 C ATOM 215 C MET A 650 -3.235 8.923 -0.527 1.00 0.00 C ATOM 216 O MET A 650 -2.731 7.800 -0.537 1.00 0.00 O ATOM 217 CB MET A 650 -2.033 11.111 -0.370 1.00 0.00 C ATOM 218 CG MET A 650 -1.606 12.395 -1.063 1.00 0.00 C ATOM 219 SD MET A 650 -0.589 12.092 -2.521 1.00 0.00 S ATOM 220 CE MET A 650 0.646 10.982 -1.847 1.00 0.00 C ATOM 0 HA MET A 650 -1.811 9.659 -1.939 1.00 0.00 H new ATOM 0 HB2 MET A 650 -2.776 11.349 0.392 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.173 10.683 0.146 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.493 12.958 -1.354 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.050 13.015 -0.360 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.603 11.162 -2.336 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.747 11.157 -0.776 1.00 0.00 H new ATOM 0 HE3 MET A 650 0.340 9.950 -2.018 1.00 0.00 H new ATOM 230 N VAL A 651 -4.332 9.217 0.164 1.00 0.00 N ATOM 231 CA VAL A 651 -5.023 8.214 0.966 1.00 0.00 C ATOM 232 C VAL A 651 -5.500 7.053 0.101 1.00 0.00 C ATOM 233 O VAL A 651 -5.395 5.891 0.491 1.00 0.00 O ATOM 234 CB VAL A 651 -6.231 8.820 1.704 1.00 0.00 C ATOM 235 CG1 VAL A 651 -6.900 7.774 2.582 1.00 0.00 C ATOM 236 CG2 VAL A 651 -5.801 10.024 2.529 1.00 0.00 C ATOM 0 H VAL A 651 -4.761 10.142 0.184 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.306 7.846 1.700 1.00 0.00 H new ATOM 0 HB VAL A 651 -6.957 9.156 0.963 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -7.751 8.221 3.096 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.244 6.945 1.963 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.185 7.405 3.318 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -6.667 10.440 3.044 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.056 9.715 3.263 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.371 10.780 1.872 1.00 0.00 H new ATOM 246 N GLY A 652 -6.026 7.376 -1.077 1.00 0.00 N ATOM 247 CA GLY A 652 -6.511 6.348 -1.979 1.00 0.00 C ATOM 248 C GLY A 652 -5.390 5.513 -2.564 1.00 0.00 C ATOM 249 O GLY A 652 -5.543 4.308 -2.762 1.00 0.00 O ATOM 0 H GLY A 652 -6.125 8.331 -1.422 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.203 5.697 -1.445 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.072 6.815 -2.788 1.00 0.00 H new ATOM 253 N ALA A 653 -4.260 6.154 -2.844 1.00 0.00 N ATOM 254 CA ALA A 653 -3.108 5.463 -3.409 1.00 0.00 C ATOM 255 C ALA A 653 -2.443 4.565 -2.372 1.00 0.00 C ATOM 256 O ALA A 653 -2.046 3.439 -2.673 1.00 0.00 O ATOM 257 CB ALA A 653 -2.108 6.467 -3.961 1.00 0.00 C ATOM 0 H ALA A 653 -4.118 7.152 -2.688 1.00 0.00 H new ATOM 0 HA ALA A 653 -3.459 4.832 -4.225 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -1.253 5.936 -4.380 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -2.583 7.062 -4.741 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -1.770 7.123 -3.159 1.00 0.00 H new ATOM 263 N LEU A 654 -2.324 5.071 -1.149 1.00 0.00 N ATOM 264 CA LEU A 654 -1.705 4.314 -0.065 1.00 0.00 C ATOM 265 C LEU A 654 -2.488 3.038 0.224 1.00 0.00 C ATOM 266 O LEU A 654 -1.915 1.952 0.315 1.00 0.00 O ATOM 267 CB LEU A 654 -1.620 5.172 1.198 1.00 0.00 C ATOM 268 CG LEU A 654 -0.700 6.391 1.122 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.116 7.439 2.143 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.749 5.979 1.337 1.00 0.00 C ATOM 0 H LEU A 654 -2.647 6.001 -0.883 1.00 0.00 H new ATOM 0 HA LEU A 654 -0.698 4.037 -0.377 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -2.624 5.515 1.448 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.285 4.540 2.020 1.00 0.00 H new ATOM 0 HG LEU A 654 -0.789 6.828 0.127 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.450 8.299 2.074 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.139 7.756 1.943 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.057 7.014 3.145 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.390 6.859 1.280 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.854 5.517 2.319 1.00 0.00 H new ATOM 0 HD23 LEU A 654 1.043 5.266 0.567 1.00 0.00 H new ATOM 282 N LEU A 655 -3.802 3.176 0.366 1.00 0.00 N ATOM 283 CA LEU A 655 -4.666 2.033 0.643 1.00 0.00 C ATOM 284 C LEU A 655 -4.660 1.051 -0.524 1.00 0.00 C ATOM 285 O LEU A 655 -4.508 -0.156 -0.333 1.00 0.00 O ATOM 286 CB LEU A 655 -6.094 2.504 0.922 1.00 0.00 C ATOM 287 CG LEU A 655 -6.266 3.464 2.099 1.00 0.00 C ATOM 288 CD1 LEU A 655 -7.611 4.171 2.020 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.131 2.718 3.419 1.00 0.00 C ATOM 0 H LEU A 655 -4.292 4.068 0.294 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.280 1.522 1.525 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.477 2.989 0.024 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -6.716 1.627 1.100 1.00 0.00 H new ATOM 0 HG LEU A 655 -5.479 4.217 2.047 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -7.715 4.850 2.866 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -7.670 4.737 1.091 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.412 3.433 2.047 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.256 3.417 4.246 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.896 1.944 3.479 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.144 2.259 3.478 1.00 0.00 H new ATOM 301 N LEU A 656 -4.826 1.576 -1.733 1.00 0.00 N ATOM 302 CA LEU A 656 -4.838 0.746 -2.933 1.00 0.00 C ATOM 303 C LEU A 656 -3.511 0.013 -3.101 1.00 0.00 C ATOM 304 O LEU A 656 -3.483 -1.178 -3.416 1.00 0.00 O ATOM 305 CB LEU A 656 -5.119 1.604 -4.168 1.00 0.00 C ATOM 306 CG LEU A 656 -6.585 1.966 -4.414 1.00 0.00 C ATOM 307 CD1 LEU A 656 -6.704 2.958 -5.560 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.401 0.714 -4.702 1.00 0.00 C ATOM 0 H LEU A 656 -4.954 2.573 -1.909 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.630 0.005 -2.825 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.547 2.528 -4.082 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -4.743 1.077 -5.045 1.00 0.00 H new ATOM 0 HG LEU A 656 -6.981 2.435 -3.513 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -7.754 3.204 -5.721 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.152 3.865 -5.315 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.292 2.517 -6.467 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.441 0.989 -4.875 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.005 0.218 -5.588 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.342 0.037 -3.850 1.00 0.00 H new ATOM 320 N LEU A 657 -2.414 0.730 -2.887 1.00 0.00 N ATOM 321 CA LEU A 657 -1.082 0.146 -3.012 1.00 0.00 C ATOM 322 C LEU A 657 -0.943 -1.088 -2.128 1.00 0.00 C ATOM 323 O LEU A 657 -0.548 -2.158 -2.594 1.00 0.00 O ATOM 324 CB LEU A 657 -0.015 1.177 -2.640 1.00 0.00 C ATOM 325 CG LEU A 657 0.352 2.186 -3.729 1.00 0.00 C ATOM 326 CD1 LEU A 657 1.036 3.401 -3.122 1.00 0.00 C ATOM 327 CD2 LEU A 657 1.245 1.538 -4.777 1.00 0.00 C ATOM 0 H LEU A 657 -2.419 1.716 -2.626 1.00 0.00 H new ATOM 0 HA LEU A 657 -0.941 -0.156 -4.050 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.360 1.727 -1.764 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.890 0.644 -2.346 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.566 2.516 -4.216 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.290 4.108 -3.912 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.364 3.879 -2.409 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.945 3.088 -2.609 1.00 0.00 H new ATOM 0 HD21 LEU A 657 1.496 2.270 -5.544 1.00 0.00 H new ATOM 0 HD22 LEU A 657 2.159 1.179 -4.304 1.00 0.00 H new ATOM 0 HD23 LEU A 657 0.720 0.699 -5.234 1.00 0.00 H new ATOM 339 N LEU A 658 -1.273 -0.935 -0.850 1.00 0.00 N ATOM 340 CA LEU A 658 -1.187 -2.038 0.100 1.00 0.00 C ATOM 341 C LEU A 658 -1.999 -3.236 -0.382 1.00 0.00 C ATOM 342 O LEU A 658 -1.530 -4.374 -0.342 1.00 0.00 O ATOM 343 CB LEU A 658 -1.684 -1.591 1.476 1.00 0.00 C ATOM 344 CG LEU A 658 -0.686 -0.805 2.328 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.410 -0.024 3.413 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.346 -1.741 2.939 1.00 0.00 C ATOM 0 H LEU A 658 -1.603 -0.057 -0.448 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.142 -2.338 0.178 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.574 -0.978 1.337 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -1.990 -2.476 2.034 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.167 -0.095 1.684 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.684 0.529 4.009 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.109 0.674 2.953 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -1.956 -0.715 4.055 1.00 0.00 H new ATOM 0 HD21 LEU A 658 1.048 -1.165 3.542 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.156 -2.475 3.569 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.887 -2.255 2.144 1.00 0.00 H new ATOM 358 N VAL A 659 -3.219 -2.973 -0.839 1.00 0.00 N ATOM 359 CA VAL A 659 -4.095 -4.029 -1.332 1.00 0.00 C ATOM 360 C VAL A 659 -3.513 -4.690 -2.576 1.00 0.00 C ATOM 361 O VAL A 659 -3.649 -5.898 -2.772 1.00 0.00 O ATOM 362 CB VAL A 659 -5.498 -3.485 -1.662 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.409 -4.609 -2.133 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.093 -2.777 -0.454 1.00 0.00 C ATOM 0 H VAL A 659 -3.623 -2.037 -0.878 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.178 -4.769 -0.536 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.406 -2.760 -2.471 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.396 -4.206 -2.362 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.988 -5.068 -3.028 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.497 -5.360 -1.348 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.084 -2.399 -0.705 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.172 -3.479 0.376 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.450 -1.945 -0.166 1.00 0.00 H new ATOM 374 N VAL A 660 -2.861 -3.890 -3.415 1.00 0.00 N ATOM 375 CA VAL A 660 -2.256 -4.398 -4.640 1.00 0.00 C ATOM 376 C VAL A 660 -1.118 -5.364 -4.331 1.00 0.00 C ATOM 377 O VAL A 660 -1.018 -6.434 -4.931 1.00 0.00 O ATOM 378 CB VAL A 660 -1.717 -3.251 -5.516 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.943 -3.804 -6.703 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.856 -2.357 -5.982 1.00 0.00 C ATOM 0 H VAL A 660 -2.739 -2.888 -3.268 1.00 0.00 H new ATOM 0 HA VAL A 660 -3.039 -4.926 -5.185 1.00 0.00 H new ATOM 0 HB VAL A 660 -1.034 -2.649 -4.916 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.570 -2.979 -7.310 1.00 0.00 H new ATOM 0 HG12 VAL A 660 -0.103 -4.399 -6.344 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.600 -4.430 -7.306 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.457 -1.552 -6.600 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.565 -2.945 -6.565 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.363 -1.932 -5.116 1.00 0.00 H new ATOM 390 N ALA A 661 -0.261 -4.980 -3.390 1.00 0.00 N ATOM 391 CA ALA A 661 0.868 -5.814 -2.999 1.00 0.00 C ATOM 392 C ALA A 661 0.397 -7.159 -2.458 1.00 0.00 C ATOM 393 O ALA A 661 0.905 -8.210 -2.850 1.00 0.00 O ATOM 394 CB ALA A 661 1.721 -5.096 -1.964 1.00 0.00 C ATOM 0 H ALA A 661 -0.328 -4.096 -2.885 1.00 0.00 H new ATOM 0 HA ALA A 661 1.473 -6.001 -3.886 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.561 -5.731 -1.681 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.097 -4.164 -2.386 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.118 -4.878 -1.083 1.00 0.00 H new ATOM 400 N LEU A 662 -0.577 -7.120 -1.555 1.00 0.00 N ATOM 401 CA LEU A 662 -1.118 -8.336 -0.959 1.00 0.00 C ATOM 402 C LEU A 662 -1.673 -9.268 -2.032 1.00 0.00 C ATOM 403 O LEU A 662 -1.342 -10.452 -2.072 1.00 0.00 O ATOM 404 CB LEU A 662 -2.214 -7.990 0.050 1.00 0.00 C ATOM 405 CG LEU A 662 -1.738 -7.550 1.434 1.00 0.00 C ATOM 406 CD1 LEU A 662 -2.869 -6.882 2.201 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.193 -8.739 2.213 1.00 0.00 C ATOM 0 H LEU A 662 -1.008 -6.259 -1.220 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.307 -8.849 -0.442 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.829 -7.194 -0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -2.858 -8.861 0.169 1.00 0.00 H new ATOM 0 HG LEU A 662 -0.935 -6.824 1.307 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.511 -6.576 3.184 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.214 -6.006 1.651 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.694 -7.585 2.318 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -0.859 -8.407 3.196 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -1.977 -9.488 2.330 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.353 -9.174 1.672 1.00 0.00 H new ATOM 419 N GLY A 663 -2.519 -8.723 -2.901 1.00 0.00 N ATOM 420 CA GLY A 663 -3.106 -9.519 -3.964 1.00 0.00 C ATOM 421 C GLY A 663 -2.059 -10.162 -4.851 1.00 0.00 C ATOM 422 O GLY A 663 -2.101 -11.368 -5.099 1.00 0.00 O ATOM 0 H GLY A 663 -2.808 -7.745 -2.888 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.735 -10.295 -3.528 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.754 -8.887 -4.571 1.00 0.00 H new ATOM 426 N ILE A 664 -1.118 -9.357 -5.332 1.00 0.00 N ATOM 427 CA ILE A 664 -0.056 -9.856 -6.198 1.00 0.00 C ATOM 428 C ILE A 664 0.738 -10.962 -5.513 1.00 0.00 C ATOM 429 O ILE A 664 1.095 -11.961 -6.135 1.00 0.00 O ATOM 430 CB ILE A 664 0.908 -8.728 -6.613 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.164 -7.662 -7.420 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.069 -9.293 -7.416 1.00 0.00 C ATOM 433 CD1 ILE A 664 0.905 -6.347 -7.511 1.00 0.00 C ATOM 0 H ILE A 664 -1.069 -8.357 -5.137 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.538 -10.258 -7.089 1.00 0.00 H new ATOM 0 HB ILE A 664 1.307 -8.262 -5.712 1.00 0.00 H new ATOM 0 HG12 ILE A 664 -0.015 -8.039 -8.427 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.812 -7.489 -6.966 1.00 0.00 H new ATOM 0 HG21 ILE A 664 2.741 -8.484 -7.702 1.00 0.00 H new ATOM 0 HG22 ILE A 664 2.611 -10.019 -6.810 1.00 0.00 H new ATOM 0 HG23 ILE A 664 1.688 -9.782 -8.312 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.319 -5.639 -8.097 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.061 -5.947 -6.509 1.00 0.00 H new ATOM 0 HD13 ILE A 664 1.870 -6.506 -7.993 1.00 0.00 H new ATOM 445 N GLY A 665 1.011 -10.777 -4.224 1.00 0.00 N ATOM 446 CA GLY A 665 1.760 -11.768 -3.475 1.00 0.00 C ATOM 447 C GLY A 665 1.081 -13.124 -3.466 1.00 0.00 C ATOM 448 O GLY A 665 1.716 -14.146 -3.727 1.00 0.00 O ATOM 0 H GLY A 665 0.726 -9.958 -3.686 1.00 0.00 H new ATOM 0 HA2 GLY A 665 2.757 -11.867 -3.905 1.00 0.00 H new ATOM 0 HA3 GLY A 665 1.889 -11.423 -2.449 1.00 0.00 H new ATOM 452 N LEU A 666 -0.213 -13.134 -3.165 1.00 0.00 N ATOM 453 CA LEU A 666 -0.979 -14.374 -3.122 1.00 0.00 C ATOM 454 C LEU A 666 -1.213 -14.919 -4.527 1.00 0.00 C ATOM 455 O LEU A 666 -1.269 -16.131 -4.733 1.00 0.00 O ATOM 456 CB LEU A 666 -2.319 -14.145 -2.421 1.00 0.00 C ATOM 457 CG LEU A 666 -2.256 -13.448 -1.062 1.00 0.00 C ATOM 458 CD1 LEU A 666 -3.628 -13.433 -0.406 1.00 0.00 C ATOM 459 CD2 LEU A 666 -1.238 -14.130 -0.160 1.00 0.00 C ATOM 0 H LEU A 666 -0.754 -12.297 -2.947 1.00 0.00 H new ATOM 0 HA LEU A 666 -0.403 -15.108 -2.559 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -2.955 -13.554 -3.081 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -2.807 -15.111 -2.289 1.00 0.00 H new ATOM 0 HG LEU A 666 -1.940 -12.417 -1.218 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -3.564 -12.933 0.560 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.331 -12.899 -1.045 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -3.974 -14.457 -0.263 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -1.206 -13.621 0.803 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -1.524 -15.171 -0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 666 -0.253 -14.087 -0.625 1.00 0.00 H new ATOM 932 N VAL B 651 7.204 9.102 -0.235 1.00 0.00 N ATOM 933 CA VAL B 651 7.893 8.096 -1.034 1.00 0.00 C ATOM 934 C VAL B 651 8.331 6.916 -0.172 1.00 0.00 C ATOM 935 O VAL B 651 8.200 5.760 -0.572 1.00 0.00 O ATOM 936 CB VAL B 651 9.127 8.687 -1.740 1.00 0.00 C ATOM 937 CG1 VAL B 651 9.743 7.666 -2.685 1.00 0.00 C ATOM 938 CG2 VAL B 651 8.755 9.960 -2.486 1.00 0.00 C ATOM 0 HA VAL B 651 7.185 7.750 -1.787 1.00 0.00 H new ATOM 0 HB VAL B 651 9.870 8.940 -0.984 1.00 0.00 H new ATOM 0 HG11 VAL B 651 10.614 8.102 -3.175 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.048 6.785 -2.120 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.009 7.378 -3.438 1.00 0.00 H new ATOM 0 HG21 VAL B 651 9.639 10.364 -2.979 1.00 0.00 H new ATOM 0 HG22 VAL B 651 7.994 9.735 -3.233 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.365 10.694 -1.781 1.00 0.00 H new ATOM 948 N GLY B 652 8.851 7.217 1.014 1.00 0.00 N ATOM 949 CA GLY B 652 9.300 6.171 1.914 1.00 0.00 C ATOM 950 C GLY B 652 8.151 5.360 2.479 1.00 0.00 C ATOM 951 O GLY B 652 8.274 4.152 2.679 1.00 0.00 O ATOM 0 H GLY B 652 8.969 8.166 1.367 1.00 0.00 H new ATOM 0 HA2 GLY B 652 9.983 5.507 1.383 1.00 0.00 H new ATOM 0 HA3 GLY B 652 9.863 6.618 2.734 1.00 0.00 H new ATOM 955 N ALA B 653 7.031 6.026 2.740 1.00 0.00 N ATOM 956 CA ALA B 653 5.855 5.360 3.286 1.00 0.00 C ATOM 957 C ALA B 653 5.189 4.475 2.237 1.00 0.00 C ATOM 958 O ALA B 653 4.754 3.362 2.535 1.00 0.00 O ATOM 959 CB ALA B 653 4.866 6.386 3.818 1.00 0.00 C ATOM 0 H ALA B 653 6.913 7.027 2.582 1.00 0.00 H new ATOM 0 HA ALA B 653 6.178 4.723 4.109 1.00 0.00 H new ATOM 0 HB1 ALA B 653 3.993 5.874 4.223 1.00 0.00 H new ATOM 0 HB2 ALA B 653 5.339 6.973 4.605 1.00 0.00 H new ATOM 0 HB3 ALA B 653 4.556 7.047 3.008 1.00 0.00 H new ATOM 965 N LEU B 654 5.112 4.976 1.010 1.00 0.00 N ATOM 966 CA LEU B 654 4.499 4.231 -0.084 1.00 0.00 C ATOM 967 C LEU B 654 5.260 2.938 -0.357 1.00 0.00 C ATOM 968 O LEU B 654 4.665 1.864 -0.458 1.00 0.00 O ATOM 969 CB LEU B 654 4.456 5.088 -1.351 1.00 0.00 C ATOM 970 CG LEU B 654 3.560 6.326 -1.294 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.020 7.364 -2.306 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.108 5.945 -1.540 1.00 0.00 C ATOM 0 H LEU B 654 5.466 5.896 0.747 1.00 0.00 H new ATOM 0 HA LEU B 654 3.481 3.976 0.210 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.471 5.409 -1.583 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.123 4.461 -2.178 1.00 0.00 H new ATOM 0 HG LEU B 654 3.636 6.761 -0.298 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.371 8.238 -2.251 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.046 7.659 -2.084 1.00 0.00 H new ATOM 0 HD13 LEU B 654 3.974 6.940 -3.309 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.485 6.838 -1.496 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.014 5.485 -2.524 1.00 0.00 H new ATOM 0 HD23 LEU B 654 1.783 5.238 -0.777 1.00 0.00 H new ATOM 984 N LEU B 655 6.579 3.047 -0.472 1.00 0.00 N ATOM 985 CA LEU B 655 7.423 1.886 -0.730 1.00 0.00 C ATOM 986 C LEU B 655 7.391 0.916 0.447 1.00 0.00 C ATOM 987 O LEU B 655 7.251 -0.294 0.265 1.00 0.00 O ATOM 988 CB LEU B 655 8.862 2.327 -1.002 1.00 0.00 C ATOM 989 CG LEU B 655 9.056 3.305 -2.162 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.391 4.023 -2.037 1.00 0.00 C ATOM 991 CD2 LEU B 655 8.964 2.577 -3.495 1.00 0.00 C ATOM 0 H LEU B 655 7.087 3.928 -0.391 1.00 0.00 H new ATOM 0 HA LEU B 655 7.033 1.374 -1.610 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.258 2.786 -0.096 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.462 1.439 -1.198 1.00 0.00 H new ATOM 0 HG LEU B 655 8.260 4.049 -2.121 1.00 0.00 H new ATOM 0 HD11 LEU B 655 10.512 4.715 -2.871 1.00 0.00 H new ATOM 0 HD12 LEU B 655 10.420 4.577 -1.099 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.200 3.292 -2.052 1.00 0.00 H new ATOM 0 HD21 LEU B 655 9.104 3.289 -4.309 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.738 1.811 -3.545 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.984 2.109 -3.587 1.00 0.00 H new ATOM 1003 N LEU B 656 7.519 1.455 1.654 1.00 0.00 N ATOM 1004 CA LEU B 656 7.502 0.638 2.863 1.00 0.00 C ATOM 1005 C LEU B 656 6.161 -0.071 3.022 1.00 0.00 C ATOM 1006 O LEU B 656 6.107 -1.247 3.385 1.00 0.00 O ATOM 1007 CB LEU B 656 7.783 1.504 4.092 1.00 0.00 C ATOM 1008 CG LEU B 656 9.247 1.878 4.330 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.379 2.758 5.562 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.100 0.626 4.472 1.00 0.00 C ATOM 0 H LEU B 656 7.636 2.454 1.822 1.00 0.00 H new ATOM 0 HA LEU B 656 8.283 -0.117 2.772 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.204 2.423 4.004 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.415 0.979 4.973 1.00 0.00 H new ATOM 0 HG LEU B 656 9.604 2.441 3.467 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.427 3.014 5.716 1.00 0.00 H new ATOM 0 HD12 LEU B 656 8.799 3.670 5.421 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.005 2.222 6.434 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.139 0.911 4.641 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.743 0.037 5.317 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.030 0.033 3.560 1.00 0.00 H new ATOM 1022 N LEU B 657 5.080 0.650 2.746 1.00 0.00 N ATOM 1023 CA LEU B 657 3.738 0.090 2.856 1.00 0.00 C ATOM 1024 C LEU B 657 3.590 -1.147 1.977 1.00 0.00 C ATOM 1025 O LEU B 657 3.172 -2.208 2.443 1.00 0.00 O ATOM 1026 CB LEU B 657 2.693 1.136 2.464 1.00 0.00 C ATOM 1027 CG LEU B 657 2.325 2.155 3.543 1.00 0.00 C ATOM 1028 CD1 LEU B 657 1.669 3.378 2.921 1.00 0.00 C ATOM 1029 CD2 LEU B 657 1.408 1.525 4.580 1.00 0.00 C ATOM 0 H LEU B 657 5.107 1.624 2.444 1.00 0.00 H new ATOM 0 HA LEU B 657 3.578 -0.203 3.894 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.059 1.677 1.592 1.00 0.00 H new ATOM 0 HB3 LEU B 657 1.785 0.616 2.159 1.00 0.00 H new ATOM 0 HG LEU B 657 3.240 2.474 4.042 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.414 4.092 3.704 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.359 3.843 2.217 1.00 0.00 H new ATOM 0 HD13 LEU B 657 0.763 3.077 2.395 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.156 2.264 5.340 1.00 0.00 H new ATOM 0 HD22 LEU B 657 0.495 1.177 4.096 1.00 0.00 H new ATOM 0 HD23 LEU B 657 1.914 0.681 5.048 1.00 0.00 H new ATOM 1041 N LEU B 658 3.938 -1.006 0.702 1.00 0.00 N ATOM 1042 CA LEU B 658 3.847 -2.113 -0.243 1.00 0.00 C ATOM 1043 C LEU B 658 4.637 -3.320 0.253 1.00 0.00 C ATOM 1044 O LEU B 658 4.161 -4.454 0.194 1.00 0.00 O ATOM 1045 CB LEU B 658 4.364 -1.681 -1.616 1.00 0.00 C ATOM 1046 CG LEU B 658 3.383 -0.891 -2.485 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.127 -0.120 -3.564 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.353 -1.823 -3.106 1.00 0.00 C ATOM 0 H LEU B 658 4.286 -0.136 0.299 1.00 0.00 H new ATOM 0 HA LEU B 658 2.799 -2.399 -0.329 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.259 -1.076 -1.471 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.668 -2.573 -2.165 1.00 0.00 H new ATOM 0 HG LEU B 658 2.860 -0.174 -1.851 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.413 0.436 -4.172 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.826 0.575 -3.098 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.676 -0.817 -4.196 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.663 -1.245 -3.721 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.859 -2.563 -3.726 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.798 -2.330 -2.316 1.00 0.00 H new ATOM 1060 N VAL B 659 5.846 -3.067 0.745 1.00 0.00 N ATOM 1061 CA VAL B 659 6.701 -4.132 1.255 1.00 0.00 C ATOM 1062 C VAL B 659 6.091 -4.783 2.491 1.00 0.00 C ATOM 1063 O VAL B 659 6.206 -5.992 2.691 1.00 0.00 O ATOM 1064 CB VAL B 659 8.105 -3.605 1.606 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.977 -4.727 2.149 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.750 -2.958 0.390 1.00 0.00 C ATOM 0 H VAL B 659 6.255 -2.134 0.801 1.00 0.00 H new ATOM 0 HA VAL B 659 6.787 -4.875 0.462 1.00 0.00 H new ATOM 0 HB VAL B 659 8.006 -2.847 2.383 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.965 -4.335 2.391 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.520 -5.140 3.048 1.00 0.00 H new ATOM 0 HG13 VAL B 659 9.072 -5.511 1.397 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.741 -2.591 0.656 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.838 -3.693 -0.410 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.134 -2.125 0.051 1.00 0.00 H new ATOM 1076 N VAL B 660 5.440 -3.972 3.320 1.00 0.00 N ATOM 1077 CA VAL B 660 4.809 -4.468 4.537 1.00 0.00 C ATOM 1078 C VAL B 660 3.647 -5.400 4.212 1.00 0.00 C ATOM 1079 O VAL B 660 3.482 -6.445 4.842 1.00 0.00 O ATOM 1080 CB VAL B 660 4.295 -3.311 5.414 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.466 -3.846 6.572 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.457 -2.472 5.923 1.00 0.00 C ATOM 0 H VAL B 660 5.336 -2.968 3.170 1.00 0.00 H new ATOM 0 HA VAL B 660 5.571 -5.020 5.087 1.00 0.00 H new ATOM 0 HB VAL B 660 3.655 -2.673 4.805 1.00 0.00 H new ATOM 0 HG11 VAL B 660 3.111 -3.014 7.181 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.612 -4.400 6.183 1.00 0.00 H new ATOM 0 HG13 VAL B 660 4.080 -4.507 7.184 1.00 0.00 H new ATOM 0 HG21 VAL B 660 5.076 -1.659 6.541 1.00 0.00 H new ATOM 0 HG22 VAL B 660 6.124 -3.097 6.517 1.00 0.00 H new ATOM 0 HG23 VAL B 660 6.005 -2.058 5.077 1.00 0.00 H new ATOM 1092 N ALA B 661 2.845 -5.016 3.226 1.00 0.00 N ATOM 1093 CA ALA B 661 1.699 -5.819 2.815 1.00 0.00 C ATOM 1094 C ALA B 661 2.143 -7.181 2.294 1.00 0.00 C ATOM 1095 O ALA B 661 1.609 -8.215 2.697 1.00 0.00 O ATOM 1096 CB ALA B 661 0.891 -5.083 1.757 1.00 0.00 C ATOM 0 H ALA B 661 2.967 -4.153 2.696 1.00 0.00 H new ATOM 0 HA ALA B 661 1.068 -5.982 3.689 1.00 0.00 H new ATOM 0 HB1 ALA B 661 0.039 -5.694 1.460 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.535 -4.137 2.164 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.520 -4.890 0.888 1.00 0.00 H new ATOM 1102 N LEU B 662 3.121 -7.176 1.395 1.00 0.00 N ATOM 1103 CA LEU B 662 3.636 -8.412 0.817 1.00 0.00 C ATOM 1104 C LEU B 662 4.172 -9.339 1.903 1.00 0.00 C ATOM 1105 O LEU B 662 3.856 -10.527 1.932 1.00 0.00 O ATOM 1106 CB LEU B 662 4.738 -8.104 -0.197 1.00 0.00 C ATOM 1107 CG LEU B 662 4.270 -7.662 -1.584 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.406 -6.994 -2.343 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.730 -8.850 -2.368 1.00 0.00 C ATOM 0 H LEU B 662 3.573 -6.329 1.050 1.00 0.00 H new ATOM 0 HA LEU B 662 2.814 -8.916 0.308 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.375 -7.322 0.216 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.358 -8.993 -0.311 1.00 0.00 H new ATOM 0 HG LEU B 662 3.466 -6.936 -1.461 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.054 -6.686 -3.328 1.00 0.00 H new ATOM 0 HD12 LEU B 662 5.748 -6.119 -1.790 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.231 -7.697 -2.456 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.401 -8.517 -3.353 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.515 -9.598 -2.481 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.887 -9.286 -1.832 1.00 0.00 H new