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 -152:sc= -0.189 (180deg=-0.75) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -4.395 10.861 -1.623 1.00 0.00 N ATOM 214 CA MET A 650 -3.313 10.128 -0.976 1.00 0.00 C ATOM 215 C MET A 650 -3.845 8.885 -0.270 1.00 0.00 C ATOM 216 O MET A 650 -3.306 7.790 -0.430 1.00 0.00 O ATOM 217 CB MET A 650 -2.588 11.028 0.027 1.00 0.00 C ATOM 218 CG MET A 650 -1.914 12.231 -0.613 1.00 0.00 C ATOM 219 SD MET A 650 -0.691 11.764 -1.853 1.00 0.00 S ATOM 220 CE MET A 650 0.329 10.631 -0.913 1.00 0.00 C ATOM 0 HA MET A 650 -2.609 9.813 -1.746 1.00 0.00 H new ATOM 0 HB2 MET A 650 -3.302 11.376 0.773 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.838 10.439 0.555 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.672 12.863 -1.076 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.431 12.827 0.162 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.344 10.639 -1.311 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.346 10.939 0.132 1.00 0.00 H new ATOM 0 HE3 MET A 650 -0.082 9.624 -0.988 1.00 0.00 H new ATOM 230 N VAL A 651 -4.904 9.062 0.513 1.00 0.00 N ATOM 231 CA VAL A 651 -5.509 7.955 1.243 1.00 0.00 C ATOM 232 C VAL A 651 -5.977 6.859 0.291 1.00 0.00 C ATOM 233 O VAL A 651 -5.715 5.678 0.511 1.00 0.00 O ATOM 234 CB VAL A 651 -6.704 8.427 2.092 1.00 0.00 C ATOM 235 CG1 VAL A 651 -7.314 7.260 2.853 1.00 0.00 C ATOM 236 CG2 VAL A 651 -6.276 9.532 3.046 1.00 0.00 C ATOM 0 H VAL A 651 -5.361 9.962 0.658 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.740 7.555 1.904 1.00 0.00 H new ATOM 0 HB VAL A 651 -7.465 8.830 1.424 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -8.157 7.614 3.447 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.659 6.505 2.146 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.564 6.823 3.512 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -7.133 9.854 3.638 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.496 9.158 3.709 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.892 10.377 2.475 1.00 0.00 H new ATOM 246 N GLY A 652 -6.672 7.261 -0.769 1.00 0.00 N ATOM 247 CA GLY A 652 -7.166 6.302 -1.739 1.00 0.00 C ATOM 248 C GLY A 652 -6.049 5.527 -2.409 1.00 0.00 C ATOM 249 O GLY A 652 -6.173 4.327 -2.648 1.00 0.00 O ATOM 0 H GLY A 652 -6.901 8.234 -0.973 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.842 5.605 -1.244 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.748 6.825 -2.498 1.00 0.00 H new ATOM 253 N ALA A 653 -4.954 6.216 -2.715 1.00 0.00 N ATOM 254 CA ALA A 653 -3.810 5.586 -3.361 1.00 0.00 C ATOM 255 C ALA A 653 -3.064 4.676 -2.391 1.00 0.00 C ATOM 256 O ALA A 653 -2.729 3.538 -2.723 1.00 0.00 O ATOM 257 CB ALA A 653 -2.872 6.643 -3.924 1.00 0.00 C ATOM 0 H ALA A 653 -4.836 7.211 -2.525 1.00 0.00 H new ATOM 0 HA ALA A 653 -4.181 4.972 -4.182 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -2.022 6.157 -4.403 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -3.405 7.249 -4.657 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -2.516 7.281 -3.115 1.00 0.00 H new ATOM 263 N LEU A 654 -2.805 5.184 -1.191 1.00 0.00 N ATOM 264 CA LEU A 654 -2.097 4.418 -0.172 1.00 0.00 C ATOM 265 C LEU A 654 -2.813 3.101 0.114 1.00 0.00 C ATOM 266 O LEU A 654 -2.189 2.039 0.154 1.00 0.00 O ATOM 267 CB LEU A 654 -1.975 5.234 1.116 1.00 0.00 C ATOM 268 CG LEU A 654 -0.983 6.397 1.081 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.361 7.452 2.110 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.434 5.897 1.324 1.00 0.00 C ATOM 0 H LEU A 654 -3.075 6.124 -0.900 1.00 0.00 H new ATOM 0 HA LEU A 654 -1.099 4.195 -0.549 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -2.959 5.629 1.367 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.687 4.561 1.923 1.00 0.00 H new ATOM 0 HG LEU A 654 -1.022 6.853 0.092 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.644 8.272 2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.359 7.832 1.892 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.351 7.009 3.106 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.127 6.738 1.296 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.488 5.416 2.301 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.704 5.178 0.550 1.00 0.00 H new ATOM 282 N LEU A 655 -4.124 3.176 0.309 1.00 0.00 N ATOM 283 CA LEU A 655 -4.926 1.990 0.588 1.00 0.00 C ATOM 284 C LEU A 655 -4.878 1.013 -0.582 1.00 0.00 C ATOM 285 O LEU A 655 -4.675 -0.188 -0.395 1.00 0.00 O ATOM 286 CB LEU A 655 -6.375 2.386 0.878 1.00 0.00 C ATOM 287 CG LEU A 655 -6.621 3.108 2.203 1.00 0.00 C ATOM 288 CD1 LEU A 655 -8.086 3.492 2.337 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.186 2.239 3.373 1.00 0.00 C ATOM 0 H LEU A 655 -4.655 4.046 0.279 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.508 1.497 1.466 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.725 3.026 0.068 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -6.988 1.485 0.859 1.00 0.00 H new ATOM 0 HG LEU A 655 -6.025 4.021 2.214 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -8.242 4.005 3.286 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -8.365 4.153 1.517 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.702 2.593 2.304 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.369 2.769 4.308 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.754 1.309 3.366 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.123 2.015 3.285 1.00 0.00 H new ATOM 301 N LEU A 656 -5.065 1.534 -1.790 1.00 0.00 N ATOM 302 CA LEU A 656 -5.041 0.708 -2.992 1.00 0.00 C ATOM 303 C LEU A 656 -3.674 0.057 -3.178 1.00 0.00 C ATOM 304 O LEU A 656 -3.576 -1.097 -3.597 1.00 0.00 O ATOM 305 CB LEU A 656 -5.388 1.551 -4.220 1.00 0.00 C ATOM 306 CG LEU A 656 -6.874 1.838 -4.439 1.00 0.00 C ATOM 307 CD1 LEU A 656 -7.063 2.851 -5.557 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.626 0.552 -4.749 1.00 0.00 C ATOM 0 H LEU A 656 -5.235 2.525 -1.963 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.785 -0.080 -2.877 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.862 2.503 -4.143 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -5.002 1.044 -5.105 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.282 2.261 -3.521 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -8.127 3.043 -5.698 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.558 3.781 -5.295 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.639 2.457 -6.481 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.682 0.776 -4.902 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.216 0.100 -5.652 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.519 -0.142 -3.915 1.00 0.00 H new ATOM 320 N LEU A 657 -2.621 0.803 -2.861 1.00 0.00 N ATOM 321 CA LEU A 657 -1.259 0.297 -2.991 1.00 0.00 C ATOM 322 C LEU A 657 -1.055 -0.946 -2.131 1.00 0.00 C ATOM 323 O LEU A 657 -0.595 -1.981 -2.616 1.00 0.00 O ATOM 324 CB LEU A 657 -0.253 1.378 -2.592 1.00 0.00 C ATOM 325 CG LEU A 657 0.059 2.431 -3.656 1.00 0.00 C ATOM 326 CD1 LEU A 657 0.962 3.514 -3.086 1.00 0.00 C ATOM 327 CD2 LEU A 657 0.701 1.785 -4.874 1.00 0.00 C ATOM 0 H LEU A 657 -2.684 1.760 -2.512 1.00 0.00 H new ATOM 0 HA LEU A 657 -1.097 0.025 -4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.630 1.887 -1.705 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.680 0.891 -2.307 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.877 2.894 -3.967 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.173 4.255 -3.857 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.464 3.997 -2.245 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.896 3.067 -2.746 1.00 0.00 H new ATOM 0 HD21 LEU A 657 0.916 2.550 -5.621 1.00 0.00 H new ATOM 0 HD22 LEU A 657 1.629 1.295 -4.579 1.00 0.00 H new ATOM 0 HD23 LEU A 657 0.019 1.047 -5.296 1.00 0.00 H new ATOM 339 N LEU A 658 -1.401 -0.838 -0.853 1.00 0.00 N ATOM 340 CA LEU A 658 -1.259 -1.955 0.075 1.00 0.00 C ATOM 341 C LEU A 658 -2.037 -3.172 -0.414 1.00 0.00 C ATOM 342 O LEU A 658 -1.544 -4.299 -0.362 1.00 0.00 O ATOM 343 CB LEU A 658 -1.744 -1.551 1.468 1.00 0.00 C ATOM 344 CG LEU A 658 -0.758 -0.747 2.316 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.486 -0.020 3.436 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.323 -1.656 2.881 1.00 0.00 C ATOM 0 H LEU A 658 -1.782 0.011 -0.436 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.203 -2.220 0.127 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.657 -0.967 1.357 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -2.009 -2.456 2.015 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.282 -0.003 1.678 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.768 0.547 4.029 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.222 0.661 3.009 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -1.990 -0.746 4.074 1.00 0.00 H new ATOM 0 HD21 LEU A 658 1.016 -1.067 3.482 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.136 -2.423 3.504 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.865 -2.130 2.062 1.00 0.00 H new ATOM 358 N VAL A 659 -3.255 -2.937 -0.891 1.00 0.00 N ATOM 359 CA VAL A 659 -4.101 -4.013 -1.393 1.00 0.00 C ATOM 360 C VAL A 659 -3.473 -4.683 -2.610 1.00 0.00 C ATOM 361 O VAL A 659 -3.592 -5.894 -2.797 1.00 0.00 O ATOM 362 CB VAL A 659 -5.502 -3.497 -1.770 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.392 -4.646 -2.218 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.128 -2.753 -0.600 1.00 0.00 C ATOM 0 H VAL A 659 -3.678 -2.010 -0.940 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.196 -4.742 -0.589 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.401 -2.801 -2.603 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.378 -4.262 -2.480 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.949 -5.132 -3.087 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.488 -5.369 -1.408 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.118 -2.395 -0.884 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.216 -3.425 0.253 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.499 -1.905 -0.330 1.00 0.00 H new ATOM 374 N VAL A 660 -2.804 -3.886 -3.437 1.00 0.00 N ATOM 375 CA VAL A 660 -2.155 -4.402 -4.637 1.00 0.00 C ATOM 376 C VAL A 660 -1.002 -5.334 -4.281 1.00 0.00 C ATOM 377 O VAL A 660 -0.836 -6.391 -4.888 1.00 0.00 O ATOM 378 CB VAL A 660 -1.623 -3.259 -5.522 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.792 -3.815 -6.669 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.772 -2.413 -6.047 1.00 0.00 C ATOM 0 H VAL A 660 -2.697 -2.881 -3.298 1.00 0.00 H new ATOM 0 HA VAL A 660 -2.910 -4.959 -5.191 1.00 0.00 H new ATOM 0 HB VAL A 660 -0.981 -2.621 -4.915 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.424 -2.993 -7.284 1.00 0.00 H new ATOM 0 HG12 VAL A 660 0.053 -4.375 -6.268 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.409 -4.476 -7.278 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.378 -1.610 -6.670 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.442 -3.036 -6.639 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.321 -1.985 -5.209 1.00 0.00 H new ATOM 390 N ALA A 661 -0.209 -4.934 -3.293 1.00 0.00 N ATOM 391 CA ALA A 661 0.928 -5.734 -2.855 1.00 0.00 C ATOM 392 C ALA A 661 0.472 -7.087 -2.317 1.00 0.00 C ATOM 393 O ALA A 661 1.046 -8.124 -2.649 1.00 0.00 O ATOM 394 CB ALA A 661 1.724 -4.985 -1.797 1.00 0.00 C ATOM 0 H ALA A 661 -0.333 -4.061 -2.781 1.00 0.00 H new ATOM 0 HA ALA A 661 1.569 -5.912 -3.718 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.570 -5.594 -1.479 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.089 -4.046 -2.213 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.084 -4.777 -0.939 1.00 0.00 H new ATOM 400 N LEU A 662 -0.563 -7.068 -1.484 1.00 0.00 N ATOM 401 CA LEU A 662 -1.097 -8.294 -0.900 1.00 0.00 C ATOM 402 C LEU A 662 -1.538 -9.269 -1.987 1.00 0.00 C ATOM 403 O LEU A 662 -1.155 -10.438 -1.979 1.00 0.00 O ATOM 404 CB LEU A 662 -2.275 -7.972 0.022 1.00 0.00 C ATOM 405 CG LEU A 662 -1.915 -7.468 1.420 1.00 0.00 C ATOM 406 CD1 LEU A 662 -3.106 -6.769 2.058 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.437 -8.617 2.295 1.00 0.00 C ATOM 0 H LEU A 662 -1.049 -6.218 -1.198 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.305 -8.764 -0.317 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.896 -7.220 -0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -2.884 -8.870 0.127 1.00 0.00 H new ATOM 0 HG LEU A 662 -1.103 -6.747 1.327 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.831 -6.417 3.052 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.403 -5.920 1.442 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.938 -7.468 2.138 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.185 -8.239 3.286 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.228 -9.362 2.381 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.555 -9.074 1.846 1.00 0.00 H new ATOM 419 N GLY A 663 -2.345 -8.778 -2.923 1.00 0.00 N ATOM 420 CA GLY A 663 -2.823 -9.619 -4.005 1.00 0.00 C ATOM 421 C GLY A 663 -1.692 -10.258 -4.786 1.00 0.00 C ATOM 422 O GLY A 663 -1.698 -11.466 -5.023 1.00 0.00 O ATOM 0 H GLY A 663 -2.676 -7.814 -2.951 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.465 -10.400 -3.598 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.436 -9.023 -4.681 1.00 0.00 H new ATOM 426 N ILE A 664 -0.721 -9.445 -5.188 1.00 0.00 N ATOM 427 CA ILE A 664 0.421 -9.939 -5.948 1.00 0.00 C ATOM 428 C ILE A 664 1.163 -11.028 -5.180 1.00 0.00 C ATOM 429 O ILE A 664 1.530 -12.058 -5.743 1.00 0.00 O ATOM 430 CB ILE A 664 1.406 -8.804 -6.285 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.711 -7.730 -7.125 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.619 -9.355 -7.019 1.00 0.00 C ATOM 433 CD1 ILE A 664 1.397 -6.382 -7.070 1.00 0.00 C ATOM 0 H ILE A 664 -0.702 -8.443 -5.001 1.00 0.00 H new ATOM 0 HA ILE A 664 0.027 -10.355 -6.875 1.00 0.00 H new ATOM 0 HB ILE A 664 1.745 -8.349 -5.354 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.666 -8.064 -8.162 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.317 -7.620 -6.781 1.00 0.00 H new ATOM 0 HG21 ILE A 664 3.305 -8.540 -7.250 1.00 0.00 H new ATOM 0 HG22 ILE A 664 3.124 -10.087 -6.389 1.00 0.00 H new ATOM 0 HG23 ILE A 664 2.298 -9.833 -7.945 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.850 -5.670 -7.688 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.419 -6.027 -6.040 1.00 0.00 H new ATOM 0 HD13 ILE A 664 2.417 -6.477 -7.442 1.00 0.00 H new ATOM 445 N GLY A 665 1.378 -10.793 -3.889 1.00 0.00 N ATOM 446 CA GLY A 665 2.073 -11.764 -3.065 1.00 0.00 C ATOM 447 C GLY A 665 1.406 -13.125 -3.085 1.00 0.00 C ATOM 448 O GLY A 665 2.066 -14.145 -3.290 1.00 0.00 O ATOM 0 H GLY A 665 1.083 -9.948 -3.400 1.00 0.00 H new ATOM 0 HA2 GLY A 665 3.101 -11.862 -3.413 1.00 0.00 H new ATOM 0 HA3 GLY A 665 2.117 -11.400 -2.039 1.00 0.00 H new ATOM 452 N LEU A 666 0.096 -13.143 -2.869 1.00 0.00 N ATOM 453 CA LEU A 666 -0.661 -14.390 -2.861 1.00 0.00 C ATOM 454 C LEU A 666 -0.771 -14.969 -4.268 1.00 0.00 C ATOM 455 O LEU A 666 -0.782 -16.187 -4.450 1.00 0.00 O ATOM 456 CB LEU A 666 -2.058 -14.158 -2.283 1.00 0.00 C ATOM 457 CG LEU A 666 -2.117 -13.422 -0.944 1.00 0.00 C ATOM 458 CD1 LEU A 666 -3.534 -13.430 -0.392 1.00 0.00 C ATOM 459 CD2 LEU A 666 -1.151 -14.049 0.052 1.00 0.00 C ATOM 0 H LEU A 666 -0.465 -12.308 -2.697 1.00 0.00 H new ATOM 0 HA LEU A 666 -0.129 -15.105 -2.234 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -2.641 -13.594 -3.011 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -2.546 -15.126 -2.165 1.00 0.00 H new ATOM 0 HG LEU A 666 -1.819 -12.386 -1.107 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -3.556 -12.902 0.561 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.202 -12.935 -1.097 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -3.861 -14.459 -0.244 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -1.206 -13.513 0.999 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -1.419 -15.094 0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 666 -0.135 -13.990 -0.340 1.00 0.00 H new ATOM 932 N VAL B 651 7.808 8.907 -0.537 1.00 0.00 N ATOM 933 CA VAL B 651 8.380 7.792 -1.283 1.00 0.00 C ATOM 934 C VAL B 651 8.819 6.672 -0.346 1.00 0.00 C ATOM 935 O VAL B 651 8.519 5.502 -0.578 1.00 0.00 O ATOM 936 CB VAL B 651 9.587 8.243 -2.127 1.00 0.00 C ATOM 937 CG1 VAL B 651 10.163 7.068 -2.904 1.00 0.00 C ATOM 938 CG2 VAL B 651 9.187 9.370 -3.067 1.00 0.00 C ATOM 0 HA VAL B 651 7.599 7.421 -1.947 1.00 0.00 H new ATOM 0 HB VAL B 651 10.360 8.618 -1.456 1.00 0.00 H new ATOM 0 HG11 VAL B 651 11.015 7.405 -3.495 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.487 6.295 -2.207 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.400 6.661 -3.567 1.00 0.00 H new ATOM 0 HG21 VAL B 651 10.051 9.677 -3.656 1.00 0.00 H new ATOM 0 HG22 VAL B 651 8.398 9.024 -3.734 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.825 10.218 -2.485 1.00 0.00 H new ATOM 948 N GLY B 652 9.532 7.040 0.714 1.00 0.00 N ATOM 949 CA GLY B 652 10.001 6.054 1.671 1.00 0.00 C ATOM 950 C GLY B 652 8.863 5.304 2.335 1.00 0.00 C ATOM 951 O GLY B 652 8.951 4.095 2.552 1.00 0.00 O ATOM 0 H GLY B 652 9.793 8.003 0.927 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.654 5.343 1.165 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.600 6.550 2.435 1.00 0.00 H new ATOM 955 N ALA B 653 7.793 6.021 2.659 1.00 0.00 N ATOM 956 CA ALA B 653 6.633 5.415 3.302 1.00 0.00 C ATOM 957 C ALA B 653 5.853 4.547 2.321 1.00 0.00 C ATOM 958 O ALA B 653 5.475 3.419 2.640 1.00 0.00 O ATOM 959 CB ALA B 653 5.732 6.492 3.888 1.00 0.00 C ATOM 0 H ALA B 653 7.705 7.023 2.487 1.00 0.00 H new ATOM 0 HA ALA B 653 6.989 4.775 4.110 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.870 6.025 4.365 1.00 0.00 H new ATOM 0 HB2 ALA B 653 6.288 7.069 4.627 1.00 0.00 H new ATOM 0 HB3 ALA B 653 5.392 7.155 3.092 1.00 0.00 H new ATOM 965 N LEU B 654 5.615 5.078 1.127 1.00 0.00 N ATOM 966 CA LEU B 654 4.879 4.351 0.099 1.00 0.00 C ATOM 967 C LEU B 654 5.550 3.017 -0.211 1.00 0.00 C ATOM 968 O LEU B 654 4.892 1.978 -0.270 1.00 0.00 O ATOM 969 CB LEU B 654 4.777 5.192 -1.174 1.00 0.00 C ATOM 970 CG LEU B 654 3.833 6.394 -1.112 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.240 7.446 -2.133 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.395 5.954 -1.341 1.00 0.00 C ATOM 0 H LEU B 654 5.921 6.010 0.847 1.00 0.00 H new ATOM 0 HA LEU B 654 3.876 4.152 0.477 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.774 5.551 -1.429 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.454 4.544 -1.989 1.00 0.00 H new ATOM 0 HG LEU B 654 3.903 6.836 -0.118 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.557 8.293 -2.074 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.255 7.783 -1.923 1.00 0.00 H new ATOM 0 HD13 LEU B 654 4.200 7.016 -3.134 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.737 6.822 -1.293 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.309 5.487 -2.322 1.00 0.00 H new ATOM 0 HD23 LEU B 654 2.107 5.238 -0.572 1.00 0.00 H new ATOM 984 N LEU B 655 6.863 3.054 -0.407 1.00 0.00 N ATOM 985 CA LEU B 655 7.626 1.847 -0.708 1.00 0.00 C ATOM 986 C LEU B 655 7.558 0.856 0.450 1.00 0.00 C ATOM 987 O LEU B 655 7.326 -0.337 0.248 1.00 0.00 O ATOM 988 CB LEU B 655 9.083 2.202 -1.007 1.00 0.00 C ATOM 989 CG LEU B 655 9.343 2.909 -2.337 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.818 3.252 -2.480 1.00 0.00 C ATOM 991 CD2 LEU B 655 8.880 2.044 -3.500 1.00 0.00 C ATOM 0 H LEU B 655 7.422 3.906 -0.363 1.00 0.00 H new ATOM 0 HA LEU B 655 7.185 1.379 -1.588 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.453 2.837 -0.202 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.671 1.285 -0.985 1.00 0.00 H new ATOM 0 HG LEU B 655 8.772 3.837 -2.351 1.00 0.00 H new ATOM 0 HD11 LEU B 655 10.984 3.755 -3.433 1.00 0.00 H new ATOM 0 HD12 LEU B 655 11.119 3.910 -1.665 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.409 2.337 -2.445 1.00 0.00 H new ATOM 0 HD21 LEU B 655 9.073 2.563 -4.439 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.423 1.099 -3.490 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.812 1.849 -3.406 1.00 0.00 H new ATOM 1003 N LEU B 656 7.760 1.358 1.663 1.00 0.00 N ATOM 1004 CA LEU B 656 7.720 0.518 2.855 1.00 0.00 C ATOM 1005 C LEU B 656 6.337 -0.098 3.040 1.00 0.00 C ATOM 1006 O LEU B 656 6.210 -1.259 3.433 1.00 0.00 O ATOM 1007 CB LEU B 656 8.096 1.335 4.092 1.00 0.00 C ATOM 1008 CG LEU B 656 9.591 1.569 4.312 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.816 2.552 5.451 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.301 0.252 4.595 1.00 0.00 C ATOM 0 H LEU B 656 7.953 2.342 1.847 1.00 0.00 H new ATOM 0 HA LEU B 656 8.443 -0.288 2.726 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.603 2.305 4.026 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.694 0.832 4.971 1.00 0.00 H new ATOM 0 HG LEU B 656 10.010 1.997 3.401 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.886 2.706 5.593 1.00 0.00 H new ATOM 0 HD12 LEU B 656 9.341 3.503 5.210 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.382 2.152 6.368 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.364 0.437 4.749 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.879 -0.204 5.490 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.169 -0.422 3.748 1.00 0.00 H new ATOM 1022 N LEU B 657 5.303 0.684 2.753 1.00 0.00 N ATOM 1023 CA LEU B 657 3.928 0.215 2.885 1.00 0.00 C ATOM 1024 C LEU B 657 3.683 -1.009 2.009 1.00 0.00 C ATOM 1025 O LEU B 657 3.197 -2.037 2.482 1.00 0.00 O ATOM 1026 CB LEU B 657 2.949 1.329 2.509 1.00 0.00 C ATOM 1027 CG LEU B 657 2.669 2.371 3.593 1.00 0.00 C ATOM 1028 CD1 LEU B 657 1.734 3.449 3.068 1.00 0.00 C ATOM 1029 CD2 LEU B 657 2.081 1.708 4.830 1.00 0.00 C ATOM 0 H LEU B 657 5.390 1.647 2.427 1.00 0.00 H new ATOM 0 HA LEU B 657 3.766 -0.067 3.925 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.336 1.844 1.630 1.00 0.00 H new ATOM 0 HB3 LEU B 657 2.003 0.872 2.220 1.00 0.00 H new ATOM 0 HG LEU B 657 3.612 2.841 3.871 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.546 4.182 3.853 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.193 3.944 2.212 1.00 0.00 H new ATOM 0 HD13 LEU B 657 0.791 2.995 2.762 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.888 2.464 5.591 1.00 0.00 H new ATOM 0 HD22 LEU B 657 1.147 1.211 4.567 1.00 0.00 H new ATOM 0 HD23 LEU B 657 2.786 0.973 5.219 1.00 0.00 H new ATOM 1041 N LEU B 658 4.025 -0.893 0.731 1.00 0.00 N ATOM 1042 CA LEU B 658 3.846 -1.992 -0.212 1.00 0.00 C ATOM 1043 C LEU B 658 4.588 -3.239 0.257 1.00 0.00 C ATOM 1044 O LEU B 658 4.063 -4.350 0.187 1.00 0.00 O ATOM 1045 CB LEU B 658 4.339 -1.583 -1.601 1.00 0.00 C ATOM 1046 CG LEU B 658 3.373 -0.741 -2.435 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.120 -0.005 -3.537 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.275 -1.615 -3.025 1.00 0.00 C ATOM 0 H LEU B 658 4.428 -0.049 0.323 1.00 0.00 H new ATOM 0 HA LEU B 658 2.782 -2.224 -0.264 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.268 -1.025 -1.485 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.578 -2.487 -2.161 1.00 0.00 H new ATOM 0 HG LEU B 658 2.910 -0.002 -1.782 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.416 0.589 -4.120 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.868 0.652 -3.093 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.612 -0.727 -4.188 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.597 -0.999 -3.615 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.721 -2.378 -3.663 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.720 -2.095 -2.219 1.00 0.00 H new ATOM 1060 N VAL B 659 5.812 -3.047 0.737 1.00 0.00 N ATOM 1061 CA VAL B 659 6.626 -4.156 1.222 1.00 0.00 C ATOM 1062 C VAL B 659 5.987 -4.817 2.438 1.00 0.00 C ATOM 1063 O VAL B 659 6.063 -6.033 2.609 1.00 0.00 O ATOM 1064 CB VAL B 659 8.047 -3.690 1.591 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.902 -4.872 2.020 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.687 -2.954 0.424 1.00 0.00 C ATOM 0 H VAL B 659 6.262 -2.134 0.801 1.00 0.00 H new ATOM 0 HA VAL B 659 6.689 -4.881 0.410 1.00 0.00 H new ATOM 0 HB VAL B 659 7.977 -2.999 2.431 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.902 -4.523 2.277 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.451 -5.351 2.889 1.00 0.00 H new ATOM 0 HG13 VAL B 659 8.967 -5.590 1.202 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.690 -2.632 0.703 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.746 -3.619 -0.438 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.084 -2.082 0.169 1.00 0.00 H new ATOM 1076 N VAL B 660 5.356 -4.006 3.281 1.00 0.00 N ATOM 1077 CA VAL B 660 4.701 -4.512 4.482 1.00 0.00 C ATOM 1078 C VAL B 660 3.535 -5.427 4.128 1.00 0.00 C ATOM 1079 O VAL B 660 3.373 -6.498 4.712 1.00 0.00 O ATOM 1080 CB VAL B 660 4.187 -3.361 5.367 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.350 -3.904 6.516 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.349 -2.530 5.890 1.00 0.00 C ATOM 0 H VAL B 660 5.284 -2.996 3.155 1.00 0.00 H new ATOM 0 HA VAL B 660 5.449 -5.080 5.036 1.00 0.00 H new ATOM 0 HB VAL B 660 3.553 -2.715 4.760 1.00 0.00 H new ATOM 0 HG11 VAL B 660 2.995 -3.077 7.131 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.496 -4.452 6.117 1.00 0.00 H new ATOM 0 HG13 VAL B 660 3.958 -4.573 7.125 1.00 0.00 H new ATOM 0 HG21 VAL B 660 4.967 -1.722 6.513 1.00 0.00 H new ATOM 0 HG22 VAL B 660 6.011 -3.162 6.482 1.00 0.00 H new ATOM 0 HG23 VAL B 660 5.903 -2.110 5.050 1.00 0.00 H new ATOM 1092 N ALA B 661 2.724 -4.998 3.166 1.00 0.00 N ATOM 1093 CA ALA B 661 1.573 -5.779 2.732 1.00 0.00 C ATOM 1094 C ALA B 661 2.007 -7.126 2.162 1.00 0.00 C ATOM 1095 O ALA B 661 1.418 -8.162 2.473 1.00 0.00 O ATOM 1096 CB ALA B 661 0.766 -5.003 1.701 1.00 0.00 C ATOM 0 H ALA B 661 2.843 -4.113 2.673 1.00 0.00 H new ATOM 0 HA ALA B 661 0.944 -5.967 3.602 1.00 0.00 H new ATOM 0 HB1 ALA B 661 -0.091 -5.599 1.386 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.416 -4.069 2.141 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.394 -4.785 0.837 1.00 0.00 H new ATOM 1102 N LEU B 662 3.040 -7.104 1.327 1.00 0.00 N ATOM 1103 CA LEU B 662 3.553 -8.323 0.713 1.00 0.00 C ATOM 1104 C LEU B 662 3.980 -9.330 1.776 1.00 0.00 C ATOM 1105 O LEU B 662 3.574 -10.491 1.745 1.00 0.00 O ATOM 1106 CB LEU B 662 4.735 -7.999 -0.202 1.00 0.00 C ATOM 1107 CG LEU B 662 4.382 -7.462 -1.590 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.577 -6.754 -2.209 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.901 -8.590 -2.492 1.00 0.00 C ATOM 0 H LEU B 662 3.539 -6.255 1.060 1.00 0.00 H new ATOM 0 HA LEU B 662 2.753 -8.765 0.120 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.367 -7.266 0.300 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.332 -8.903 -0.325 1.00 0.00 H new ATOM 0 HG LEU B 662 3.573 -6.739 -1.484 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.306 -6.379 -3.196 1.00 0.00 H new ATOM 0 HD12 LEU B 662 5.875 -5.920 -1.573 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.407 -7.455 -2.302 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.654 -8.190 -3.475 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.688 -9.337 -2.592 1.00 0.00 H new ATOM 0 HD23 LEU B 662 3.015 -9.052 -2.056 1.00 0.00 H new