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 -157:sc= -0.195 (180deg=-0.866) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -4.275 10.949 -2.002 1.00 0.00 N ATOM 214 CA MET A 650 -3.210 10.267 -1.276 1.00 0.00 C ATOM 215 C MET A 650 -3.738 9.011 -0.590 1.00 0.00 C ATOM 216 O MET A 650 -3.111 7.953 -0.642 1.00 0.00 O ATOM 217 CB MET A 650 -2.588 11.205 -0.239 1.00 0.00 C ATOM 218 CG MET A 650 -1.890 12.409 -0.850 1.00 0.00 C ATOM 219 SD MET A 650 -0.585 11.943 -2.004 1.00 0.00 S ATOM 220 CE MET A 650 0.303 10.726 -1.036 1.00 0.00 C ATOM 0 HA MET A 650 -2.445 9.973 -1.995 1.00 0.00 H new ATOM 0 HB2 MET A 650 -3.368 11.553 0.439 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.871 10.645 0.361 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.624 13.026 -1.368 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.465 13.020 -0.054 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.325 10.643 -1.405 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.319 11.034 0.010 1.00 0.00 H new ATOM 0 HE3 MET A 650 -0.194 9.760 -1.122 1.00 0.00 H new ATOM 230 N VAL A 651 -4.895 9.135 0.053 1.00 0.00 N ATOM 231 CA VAL A 651 -5.508 8.009 0.748 1.00 0.00 C ATOM 232 C VAL A 651 -5.893 6.903 -0.229 1.00 0.00 C ATOM 233 O VAL A 651 -5.642 5.725 0.021 1.00 0.00 O ATOM 234 CB VAL A 651 -6.761 8.447 1.530 1.00 0.00 C ATOM 235 CG1 VAL A 651 -7.392 7.257 2.236 1.00 0.00 C ATOM 236 CG2 VAL A 651 -6.411 9.544 2.524 1.00 0.00 C ATOM 0 H VAL A 651 -5.427 10.004 0.107 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.766 7.628 1.449 1.00 0.00 H new ATOM 0 HB VAL A 651 -7.489 8.847 0.824 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -8.276 7.585 2.783 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.679 6.507 1.499 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.674 6.824 2.933 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -7.307 9.842 3.068 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.666 9.173 3.228 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -6.008 10.404 1.989 1.00 0.00 H new ATOM 246 N GLY A 652 -6.504 7.292 -1.344 1.00 0.00 N ATOM 247 CA GLY A 652 -6.913 6.322 -2.342 1.00 0.00 C ATOM 248 C GLY A 652 -5.746 5.519 -2.884 1.00 0.00 C ATOM 249 O GLY A 652 -5.854 4.309 -3.079 1.00 0.00 O ATOM 0 H GLY A 652 -6.723 8.261 -1.574 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.645 5.643 -1.905 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.408 6.838 -3.165 1.00 0.00 H new ATOM 253 N ALA A 653 -4.628 6.195 -3.128 1.00 0.00 N ATOM 254 CA ALA A 653 -3.437 5.537 -3.650 1.00 0.00 C ATOM 255 C ALA A 653 -2.777 4.671 -2.583 1.00 0.00 C ATOM 256 O ALA A 653 -2.379 3.536 -2.849 1.00 0.00 O ATOM 257 CB ALA A 653 -2.452 6.570 -4.177 1.00 0.00 C ATOM 0 H ALA A 653 -4.522 7.198 -2.973 1.00 0.00 H new ATOM 0 HA ALA A 653 -3.741 4.888 -4.471 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -1.567 6.065 -4.564 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -2.920 7.145 -4.976 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -2.162 7.242 -3.369 1.00 0.00 H new ATOM 263 N LEU A 654 -2.662 5.212 -1.375 1.00 0.00 N ATOM 264 CA LEU A 654 -2.049 4.488 -0.267 1.00 0.00 C ATOM 265 C LEU A 654 -2.806 3.196 0.024 1.00 0.00 C ATOM 266 O LEU A 654 -2.206 2.128 0.154 1.00 0.00 O ATOM 267 CB LEU A 654 -2.015 5.366 0.985 1.00 0.00 C ATOM 268 CG LEU A 654 -1.068 6.566 0.938 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.518 7.639 1.917 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.359 6.131 1.238 1.00 0.00 C ATOM 0 H LEU A 654 -2.985 6.150 -1.138 1.00 0.00 H new ATOM 0 HA LEU A 654 -1.028 4.233 -0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -3.024 5.732 1.175 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.737 4.742 1.834 1.00 0.00 H new ATOM 0 HG LEU A 654 -1.094 6.987 -0.067 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.832 8.485 1.870 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.523 7.971 1.656 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.522 7.231 2.928 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.019 6.998 1.200 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.402 5.685 2.232 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.679 5.398 0.497 1.00 0.00 H new ATOM 282 N LEU A 655 -4.126 3.299 0.124 1.00 0.00 N ATOM 283 CA LEU A 655 -4.966 2.139 0.398 1.00 0.00 C ATOM 284 C LEU A 655 -4.875 1.121 -0.734 1.00 0.00 C ATOM 285 O LEU A 655 -4.690 -0.074 -0.497 1.00 0.00 O ATOM 286 CB LEU A 655 -6.420 2.571 0.594 1.00 0.00 C ATOM 287 CG LEU A 655 -6.722 3.352 1.873 1.00 0.00 C ATOM 288 CD1 LEU A 655 -8.184 3.770 1.912 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.371 2.522 3.100 1.00 0.00 C ATOM 0 H LEU A 655 -4.638 4.175 0.019 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.606 1.670 1.314 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.714 3.182 -0.259 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -7.048 1.680 0.580 1.00 0.00 H new ATOM 0 HG LEU A 655 -6.108 4.252 1.879 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -8.379 4.325 2.830 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -8.405 4.402 1.052 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.817 2.883 1.882 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.592 3.094 4.001 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.959 1.604 3.099 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.310 2.273 3.080 1.00 0.00 H new ATOM 301 N LEU A 656 -5.003 1.601 -1.966 1.00 0.00 N ATOM 302 CA LEU A 656 -4.932 0.734 -3.137 1.00 0.00 C ATOM 303 C LEU A 656 -3.565 0.065 -3.238 1.00 0.00 C ATOM 304 O LEU A 656 -3.459 -1.104 -3.609 1.00 0.00 O ATOM 305 CB LEU A 656 -5.215 1.536 -4.408 1.00 0.00 C ATOM 306 CG LEU A 656 -6.687 1.821 -4.708 1.00 0.00 C ATOM 307 CD1 LEU A 656 -6.815 2.872 -5.800 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.407 0.542 -5.109 1.00 0.00 C ATOM 0 H LEU A 656 -5.157 2.586 -2.180 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.689 -0.043 -3.029 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.688 2.488 -4.338 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -4.790 0.998 -5.255 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.154 2.208 -3.803 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -7.869 3.062 -6.000 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.335 3.795 -5.475 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.332 2.513 -6.709 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.453 0.764 -5.319 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -6.939 0.125 -6.001 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.345 -0.181 -4.295 1.00 0.00 H new ATOM 320 N LEU A 657 -2.520 0.814 -2.903 1.00 0.00 N ATOM 321 CA LEU A 657 -1.158 0.294 -2.953 1.00 0.00 C ATOM 322 C LEU A 657 -1.010 -0.932 -2.057 1.00 0.00 C ATOM 323 O LEU A 657 -0.539 -1.982 -2.496 1.00 0.00 O ATOM 324 CB LEU A 657 -0.162 1.374 -2.528 1.00 0.00 C ATOM 325 CG LEU A 657 0.216 2.398 -3.599 1.00 0.00 C ATOM 326 CD1 LEU A 657 0.819 3.640 -2.961 1.00 0.00 C ATOM 327 CD2 LEU A 657 1.184 1.787 -4.602 1.00 0.00 C ATOM 0 H LEU A 657 -2.590 1.783 -2.594 1.00 0.00 H new ATOM 0 HA LEU A 657 -0.946 -0.002 -3.980 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.579 1.908 -1.674 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.749 0.885 -2.184 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.689 2.691 -4.130 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.082 4.357 -3.738 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.094 4.089 -2.283 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.714 3.365 -2.404 1.00 0.00 H new ATOM 0 HD21 LEU A 657 1.442 2.529 -5.357 1.00 0.00 H new ATOM 0 HD22 LEU A 657 2.088 1.465 -4.085 1.00 0.00 H new ATOM 0 HD23 LEU A 657 0.716 0.928 -5.083 1.00 0.00 H new ATOM 339 N LEU A 658 -1.416 -0.791 -0.800 1.00 0.00 N ATOM 340 CA LEU A 658 -1.331 -1.888 0.159 1.00 0.00 C ATOM 341 C LEU A 658 -2.115 -3.101 -0.331 1.00 0.00 C ATOM 342 O LEU A 658 -1.664 -4.239 -0.201 1.00 0.00 O ATOM 343 CB LEU A 658 -1.860 -1.441 1.523 1.00 0.00 C ATOM 344 CG LEU A 658 -0.885 -0.649 2.395 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.634 0.111 3.478 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.153 -1.576 3.011 1.00 0.00 C ATOM 0 H LEU A 658 -1.807 0.071 -0.421 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.283 -2.172 0.258 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.750 -0.832 1.363 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -2.174 -2.326 2.076 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.368 0.074 1.764 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.924 0.669 4.089 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.338 0.804 3.016 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -2.178 -0.594 4.107 1.00 0.00 H new ATOM 0 HD21 LEU A 658 0.839 -0.995 3.628 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.347 -2.323 3.628 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.712 -2.074 2.219 1.00 0.00 H new ATOM 358 N VAL A 659 -3.292 -2.850 -0.897 1.00 0.00 N ATOM 359 CA VAL A 659 -4.138 -3.922 -1.409 1.00 0.00 C ATOM 360 C VAL A 659 -3.474 -4.630 -2.585 1.00 0.00 C ATOM 361 O VAL A 659 -3.602 -5.844 -2.744 1.00 0.00 O ATOM 362 CB VAL A 659 -5.512 -3.387 -1.855 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.382 -4.521 -2.375 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.198 -2.660 -0.708 1.00 0.00 C ATOM 0 H VAL A 659 -3.681 -1.914 -1.012 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.280 -4.632 -0.594 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.360 -2.675 -2.667 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.349 -4.125 -2.686 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.893 -4.994 -3.227 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.529 -5.258 -1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.167 -2.289 -1.041 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.339 -3.348 0.126 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.579 -1.822 -0.386 1.00 0.00 H new ATOM 374 N VAL A 660 -2.764 -3.864 -3.407 1.00 0.00 N ATOM 375 CA VAL A 660 -2.079 -4.419 -4.568 1.00 0.00 C ATOM 376 C VAL A 660 -0.969 -5.375 -4.146 1.00 0.00 C ATOM 377 O VAL A 660 -0.825 -6.461 -4.706 1.00 0.00 O ATOM 378 CB VAL A 660 -1.476 -3.307 -5.448 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.633 -3.907 -6.563 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.577 -2.424 -6.017 1.00 0.00 C ATOM 0 H VAL A 660 -2.648 -2.857 -3.290 1.00 0.00 H new ATOM 0 HA VAL A 660 -2.825 -4.965 -5.145 1.00 0.00 H new ATOM 0 HB VAL A 660 -0.828 -2.687 -4.828 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.215 -3.107 -7.174 1.00 0.00 H new ATOM 0 HG12 VAL A 660 0.177 -4.494 -6.131 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.256 -4.550 -7.184 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.134 -1.644 -6.636 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.252 -3.029 -6.623 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.135 -1.966 -5.200 1.00 0.00 H new ATOM 390 N ALA A 661 -0.186 -4.964 -3.153 1.00 0.00 N ATOM 391 CA ALA A 661 0.909 -5.785 -2.654 1.00 0.00 C ATOM 392 C ALA A 661 0.394 -7.104 -2.089 1.00 0.00 C ATOM 393 O ALA A 661 0.929 -8.172 -2.389 1.00 0.00 O ATOM 394 CB ALA A 661 1.697 -5.027 -1.596 1.00 0.00 C ATOM 0 H ALA A 661 -0.291 -4.067 -2.679 1.00 0.00 H new ATOM 0 HA ALA A 661 1.570 -6.012 -3.490 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.512 -5.652 -1.232 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.106 -4.115 -2.031 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.038 -4.770 -0.766 1.00 0.00 H new ATOM 400 N LEU A 662 -0.648 -7.023 -1.268 1.00 0.00 N ATOM 401 CA LEU A 662 -1.236 -8.211 -0.660 1.00 0.00 C ATOM 402 C LEU A 662 -1.737 -9.179 -1.728 1.00 0.00 C ATOM 403 O LEU A 662 -1.426 -10.369 -1.697 1.00 0.00 O ATOM 404 CB LEU A 662 -2.387 -7.817 0.267 1.00 0.00 C ATOM 405 CG LEU A 662 -1.989 -7.322 1.658 1.00 0.00 C ATOM 406 CD1 LEU A 662 -3.194 -6.746 2.385 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.366 -8.451 2.467 1.00 0.00 C ATOM 0 H LEU A 662 -1.102 -6.147 -1.009 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.462 -8.711 -0.077 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.970 -7.036 -0.222 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -3.044 -8.679 0.384 1.00 0.00 H new ATOM 0 HG LEU A 662 -1.248 -6.531 1.543 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.891 -6.399 3.373 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.598 -5.909 1.814 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.958 -7.516 2.489 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.089 -8.081 3.454 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.086 -9.263 2.573 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.477 -8.818 1.954 1.00 0.00 H new ATOM 419 N GLY A 663 -2.514 -8.659 -2.673 1.00 0.00 N ATOM 420 CA GLY A 663 -3.043 -9.490 -3.739 1.00 0.00 C ATOM 421 C GLY A 663 -1.956 -10.237 -4.486 1.00 0.00 C ATOM 422 O GLY A 663 -2.061 -11.444 -4.703 1.00 0.00 O ATOM 0 H GLY A 663 -2.787 -7.677 -2.720 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.750 -10.206 -3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.598 -8.867 -4.440 1.00 0.00 H new ATOM 426 N ILE A 664 -0.912 -9.518 -4.882 1.00 0.00 N ATOM 427 CA ILE A 664 0.198 -10.120 -5.610 1.00 0.00 C ATOM 428 C ILE A 664 0.831 -11.252 -4.808 1.00 0.00 C ATOM 429 O ILE A 664 1.079 -12.337 -5.334 1.00 0.00 O ATOM 430 CB ILE A 664 1.281 -9.079 -5.949 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.685 -7.948 -6.791 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.439 -9.739 -6.683 1.00 0.00 C ATOM 433 CD1 ILE A 664 1.405 -6.628 -6.624 1.00 0.00 C ATOM 0 H ILE A 664 -0.811 -8.517 -4.711 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.213 -10.519 -6.537 1.00 0.00 H new ATOM 0 HB ILE A 664 1.660 -8.655 -5.019 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.710 -8.236 -7.842 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.363 -7.818 -6.521 1.00 0.00 H new ATOM 0 HG21 ILE A 664 3.196 -8.990 -6.916 1.00 0.00 H new ATOM 0 HG22 ILE A 664 2.876 -10.513 -6.052 1.00 0.00 H new ATOM 0 HG23 ILE A 664 2.076 -10.187 -7.608 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.929 -5.872 -7.249 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.358 -6.317 -5.580 1.00 0.00 H new ATOM 0 HD13 ILE A 664 2.447 -6.742 -6.922 1.00 0.00 H new ATOM 445 N GLY A 665 1.090 -10.992 -3.530 1.00 0.00 N ATOM 446 CA GLY A 665 1.690 -11.999 -2.675 1.00 0.00 C ATOM 447 C GLY A 665 0.904 -13.295 -2.665 1.00 0.00 C ATOM 448 O GLY A 665 1.471 -14.375 -2.839 1.00 0.00 O ATOM 0 H GLY A 665 0.895 -10.102 -3.072 1.00 0.00 H new ATOM 0 HA2 GLY A 665 2.707 -12.198 -3.012 1.00 0.00 H new ATOM 0 HA3 GLY A 665 1.760 -11.613 -1.658 1.00 0.00 H new ATOM 452 N LEU A 666 -0.404 -13.190 -2.460 1.00 0.00 N ATOM 453 CA LEU A 666 -1.270 -14.364 -2.426 1.00 0.00 C ATOM 454 C LEU A 666 -1.417 -14.972 -3.817 1.00 0.00 C ATOM 455 O LEU A 666 -1.508 -16.191 -3.967 1.00 0.00 O ATOM 456 CB LEU A 666 -2.646 -13.991 -1.872 1.00 0.00 C ATOM 457 CG LEU A 666 -2.651 -13.221 -0.551 1.00 0.00 C ATOM 458 CD1 LEU A 666 -4.067 -13.106 -0.006 1.00 0.00 C ATOM 459 CD2 LEU A 666 -1.741 -13.897 0.464 1.00 0.00 C ATOM 0 H LEU A 666 -0.889 -12.304 -2.315 1.00 0.00 H new ATOM 0 HA LEU A 666 -0.811 -15.105 -1.772 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -3.167 -13.393 -2.620 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -3.222 -14.907 -1.738 1.00 0.00 H new ATOM 0 HG LEU A 666 -2.272 -12.216 -0.737 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -4.051 -12.555 0.934 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.692 -12.577 -0.726 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -4.473 -14.103 0.164 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -1.757 -13.335 1.398 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -2.090 -14.913 0.646 1.00 0.00 H new ATOM 0 HD23 LEU A 666 -0.723 -13.927 0.076 1.00 0.00 H new ATOM 932 N VAL B 651 7.760 9.017 -0.087 1.00 0.00 N ATOM 933 CA VAL B 651 8.340 7.893 -0.811 1.00 0.00 C ATOM 934 C VAL B 651 8.711 6.760 0.140 1.00 0.00 C ATOM 935 O VAL B 651 8.433 5.592 -0.131 1.00 0.00 O ATOM 936 CB VAL B 651 9.594 8.318 -1.598 1.00 0.00 C ATOM 937 CG1 VAL B 651 10.212 7.122 -2.306 1.00 0.00 C ATOM 938 CG2 VAL B 651 9.249 9.417 -2.593 1.00 0.00 C ATOM 0 HA VAL B 651 7.582 7.543 -1.512 1.00 0.00 H new ATOM 0 HB VAL B 651 10.328 8.711 -0.895 1.00 0.00 H new ATOM 0 HG11 VAL B 651 11.097 7.442 -2.857 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.495 6.370 -1.570 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.487 6.696 -3.000 1.00 0.00 H new ATOM 0 HG21 VAL B 651 10.146 9.706 -3.141 1.00 0.00 H new ATOM 0 HG22 VAL B 651 8.498 9.051 -3.293 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.856 10.282 -2.058 1.00 0.00 H new ATOM 948 N GLY B 652 9.342 7.113 1.256 1.00 0.00 N ATOM 949 CA GLY B 652 9.741 6.115 2.230 1.00 0.00 C ATOM 950 C GLY B 652 8.561 5.338 2.780 1.00 0.00 C ATOM 951 O GLY B 652 8.643 4.124 2.969 1.00 0.00 O ATOM 0 H GLY B 652 9.584 8.073 1.502 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.445 5.422 1.769 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.266 6.603 3.051 1.00 0.00 H new ATOM 955 N ALA B 653 7.462 6.038 3.038 1.00 0.00 N ATOM 956 CA ALA B 653 6.261 5.406 3.570 1.00 0.00 C ATOM 957 C ALA B 653 5.568 4.562 2.505 1.00 0.00 C ATOM 958 O ALA B 653 5.140 3.437 2.770 1.00 0.00 O ATOM 959 CB ALA B 653 5.307 6.459 4.114 1.00 0.00 C ATOM 0 H ALA B 653 7.378 7.043 2.887 1.00 0.00 H new ATOM 0 HA ALA B 653 6.558 4.745 4.384 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.415 5.973 4.508 1.00 0.00 H new ATOM 0 HB2 ALA B 653 5.798 7.018 4.911 1.00 0.00 H new ATOM 0 HB3 ALA B 653 5.024 7.142 3.313 1.00 0.00 H new ATOM 965 N LEU B 654 5.460 5.110 1.300 1.00 0.00 N ATOM 966 CA LEU B 654 4.818 4.408 0.194 1.00 0.00 C ATOM 967 C LEU B 654 5.541 3.100 -0.113 1.00 0.00 C ATOM 968 O LEU B 654 4.914 2.048 -0.248 1.00 0.00 O ATOM 969 CB LEU B 654 4.791 5.294 -1.052 1.00 0.00 C ATOM 970 CG LEU B 654 3.867 6.511 -0.990 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.327 7.580 -1.970 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.429 6.105 -1.277 1.00 0.00 C ATOM 0 H LEU B 654 5.809 6.039 1.064 1.00 0.00 H new ATOM 0 HA LEU B 654 3.795 4.176 0.489 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.805 5.642 -1.248 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.495 4.681 -1.903 1.00 0.00 H new ATOM 0 HG LEU B 654 3.911 6.926 0.017 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.658 8.439 -1.912 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.341 7.892 -1.719 1.00 0.00 H new ATOM 0 HD13 LEU B 654 4.312 7.176 -2.982 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.786 6.984 -1.228 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.367 5.665 -2.272 1.00 0.00 H new ATOM 0 HD23 LEU B 654 2.102 5.375 -0.536 1.00 0.00 H new ATOM 984 N LEU B 655 6.863 3.172 -0.220 1.00 0.00 N ATOM 985 CA LEU B 655 7.673 1.994 -0.509 1.00 0.00 C ATOM 986 C LEU B 655 7.560 0.967 0.613 1.00 0.00 C ATOM 987 O LEU B 655 7.333 -0.218 0.364 1.00 0.00 O ATOM 988 CB LEU B 655 9.136 2.392 -0.706 1.00 0.00 C ATOM 989 CG LEU B 655 9.453 3.175 -1.980 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.921 3.572 -2.012 1.00 0.00 C ATOM 991 CD2 LEU B 655 9.093 2.357 -3.212 1.00 0.00 C ATOM 0 H LEU B 655 7.397 4.034 -0.111 1.00 0.00 H new ATOM 0 HA LEU B 655 7.299 1.543 -1.428 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.448 2.990 0.151 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.742 1.486 -0.700 1.00 0.00 H new ATOM 0 HG LEU B 655 8.852 4.084 -1.983 1.00 0.00 H new ATOM 0 HD11 LEU B 655 11.128 4.128 -2.926 1.00 0.00 H new ATOM 0 HD12 LEU B 655 11.148 4.197 -1.148 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.541 2.676 -1.985 1.00 0.00 H new ATOM 0 HD21 LEU B 655 9.325 2.930 -4.110 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.667 1.430 -3.214 1.00 0.00 H new ATOM 0 HD23 LEU B 655 8.028 2.124 -3.196 1.00 0.00 H new ATOM 1003 N LEU B 656 7.716 1.429 1.849 1.00 0.00 N ATOM 1004 CA LEU B 656 7.630 0.551 3.011 1.00 0.00 C ATOM 1005 C LEU B 656 6.247 -0.085 3.110 1.00 0.00 C ATOM 1006 O LEU B 656 6.116 -1.261 3.453 1.00 0.00 O ATOM 1007 CB LEU B 656 7.937 1.333 4.289 1.00 0.00 C ATOM 1008 CG LEU B 656 9.416 1.589 4.580 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.573 2.491 5.794 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.154 0.275 4.790 1.00 0.00 C ATOM 0 H LEU B 656 7.903 2.407 2.072 1.00 0.00 H new ATOM 0 HA LEU B 656 8.368 -0.243 2.892 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.426 2.294 4.234 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.509 0.792 5.133 1.00 0.00 H new ATOM 0 HG LEU B 656 9.853 2.094 3.719 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.632 2.662 5.986 1.00 0.00 H new ATOM 0 HD12 LEU B 656 9.080 3.445 5.605 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.119 2.014 6.663 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.205 0.477 4.996 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.715 -0.258 5.633 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.071 -0.336 3.891 1.00 0.00 H new ATOM 1022 N LEU B 657 5.218 0.698 2.806 1.00 0.00 N ATOM 1023 CA LEU B 657 3.844 0.210 2.859 1.00 0.00 C ATOM 1024 C LEU B 657 3.661 -1.002 1.952 1.00 0.00 C ATOM 1025 O LEU B 657 3.165 -2.044 2.382 1.00 0.00 O ATOM 1026 CB LEU B 657 2.872 1.319 2.450 1.00 0.00 C ATOM 1027 CG LEU B 657 2.526 2.341 3.534 1.00 0.00 C ATOM 1028 CD1 LEU B 657 1.946 3.602 2.912 1.00 0.00 C ATOM 1029 CD2 LEU B 657 1.552 1.743 4.539 1.00 0.00 C ATOM 0 H LEU B 657 5.309 1.673 2.520 1.00 0.00 H new ATOM 0 HA LEU B 657 3.631 -0.092 3.885 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.297 1.851 1.599 1.00 0.00 H new ATOM 0 HB3 LEU B 657 1.947 0.856 2.107 1.00 0.00 H new ATOM 0 HG LEU B 657 3.442 2.608 4.061 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.706 4.318 3.698 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.676 4.041 2.232 1.00 0.00 H new ATOM 0 HD13 LEU B 657 1.040 3.352 2.360 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.317 2.484 5.303 1.00 0.00 H new ATOM 0 HD22 LEU B 657 0.637 1.447 4.027 1.00 0.00 H new ATOM 0 HD23 LEU B 657 2.004 0.869 5.008 1.00 0.00 H new ATOM 1041 N LEU B 658 4.066 -0.860 0.695 1.00 0.00 N ATOM 1042 CA LEU B 658 3.949 -1.944 -0.274 1.00 0.00 C ATOM 1043 C LEU B 658 4.696 -3.185 0.205 1.00 0.00 C ATOM 1044 O LEU B 658 4.203 -4.306 0.081 1.00 0.00 O ATOM 1045 CB LEU B 658 4.492 -1.501 -1.634 1.00 0.00 C ATOM 1046 CG LEU B 658 3.542 -0.669 -2.497 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.316 0.081 -3.570 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.478 -1.557 -3.126 1.00 0.00 C ATOM 0 H LEU B 658 4.478 -0.005 0.323 1.00 0.00 H new ATOM 0 HA LEU B 658 2.893 -2.194 -0.376 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.401 -0.923 -1.469 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.777 -2.390 -2.196 1.00 0.00 H new ATOM 0 HG LEU B 658 3.046 0.062 -1.858 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.624 0.668 -4.175 1.00 0.00 H new ATOM 0 HD12 LEU B 658 5.040 0.746 -3.099 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.839 -0.632 -4.207 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.811 -0.949 -3.737 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.956 -2.311 -3.752 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.904 -2.049 -2.341 1.00 0.00 H new ATOM 1060 N VAL B 659 5.888 -2.976 0.754 1.00 0.00 N ATOM 1061 CA VAL B 659 6.703 -4.077 1.255 1.00 0.00 C ATOM 1062 C VAL B 659 6.026 -4.770 2.432 1.00 0.00 C ATOM 1063 O VAL B 659 6.117 -5.988 2.585 1.00 0.00 O ATOM 1064 CB VAL B 659 8.097 -3.590 1.693 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.970 -4.767 2.101 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.754 -2.789 0.579 1.00 0.00 C ATOM 0 H VAL B 659 6.311 -2.054 0.863 1.00 0.00 H new ATOM 0 HA VAL B 659 6.815 -4.786 0.435 1.00 0.00 H new ATOM 0 HB VAL B 659 7.980 -2.938 2.559 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.951 -4.404 2.407 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.503 -5.295 2.932 1.00 0.00 H new ATOM 0 HG13 VAL B 659 9.082 -5.447 1.256 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.738 -2.452 0.905 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.860 -3.416 -0.306 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.136 -1.924 0.339 1.00 0.00 H new ATOM 1076 N VAL B 660 5.346 -3.986 3.262 1.00 0.00 N ATOM 1077 CA VAL B 660 4.651 -4.524 4.426 1.00 0.00 C ATOM 1078 C VAL B 660 3.515 -5.451 4.007 1.00 0.00 C ATOM 1079 O VAL B 660 3.345 -6.533 4.568 1.00 0.00 O ATOM 1080 CB VAL B 660 4.082 -3.398 5.310 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.226 -3.977 6.426 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.207 -2.546 5.877 1.00 0.00 C ATOM 0 H VAL B 660 5.261 -2.976 3.150 1.00 0.00 H new ATOM 0 HA VAL B 660 5.385 -5.090 5.000 1.00 0.00 H new ATOM 0 HB VAL B 660 3.449 -2.760 4.693 1.00 0.00 H new ATOM 0 HG11 VAL B 660 2.833 -3.167 7.040 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.398 -4.540 5.995 1.00 0.00 H new ATOM 0 HG13 VAL B 660 3.833 -4.639 7.044 1.00 0.00 H new ATOM 0 HG21 VAL B 660 4.787 -1.756 6.499 1.00 0.00 H new ATOM 0 HG22 VAL B 660 5.867 -3.170 6.480 1.00 0.00 H new ATOM 0 HG23 VAL B 660 5.774 -2.101 5.059 1.00 0.00 H new ATOM 1092 N ALA B 661 2.740 -5.018 3.018 1.00 0.00 N ATOM 1093 CA ALA B 661 1.621 -5.811 2.523 1.00 0.00 C ATOM 1094 C ALA B 661 2.101 -7.137 1.944 1.00 0.00 C ATOM 1095 O ALA B 661 1.538 -8.193 2.235 1.00 0.00 O ATOM 1096 CB ALA B 661 0.842 -5.027 1.476 1.00 0.00 C ATOM 0 H ALA B 661 2.866 -4.124 2.544 1.00 0.00 H new ATOM 0 HA ALA B 661 0.962 -6.029 3.364 1.00 0.00 H new ATOM 0 HB1 ALA B 661 0.009 -5.630 1.115 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.459 -4.108 1.920 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.500 -4.780 0.643 1.00 0.00 H new ATOM 1102 N LEU B 662 3.144 -7.076 1.123 1.00 0.00 N ATOM 1103 CA LEU B 662 3.700 -8.274 0.503 1.00 0.00 C ATOM 1104 C LEU B 662 4.175 -9.265 1.561 1.00 0.00 C ATOM 1105 O LEU B 662 3.828 -10.445 1.520 1.00 0.00 O ATOM 1106 CB LEU B 662 4.861 -7.901 -0.421 1.00 0.00 C ATOM 1107 CG LEU B 662 4.477 -7.385 -1.808 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.696 -6.831 -2.528 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.828 -8.491 -2.627 1.00 0.00 C ATOM 0 H LEU B 662 3.621 -6.210 0.871 1.00 0.00 H new ATOM 0 HA LEU B 662 2.913 -8.748 -0.084 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.463 -7.139 0.074 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.496 -8.778 -0.545 1.00 0.00 H new ATOM 0 HG LEU B 662 3.755 -6.578 -1.687 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.403 -6.469 -3.513 1.00 0.00 H new ATOM 0 HD12 LEU B 662 6.118 -6.009 -1.950 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.442 -7.618 -2.638 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.561 -8.106 -3.611 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.528 -9.319 -2.739 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.930 -8.841 -2.118 1.00 0.00 H new