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 -158:sc= -0.261 (180deg=-0.93) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -4.302 10.884 -1.365 1.00 0.00 N ATOM 214 CA MET A 650 -3.203 10.153 -0.745 1.00 0.00 C ATOM 215 C MET A 650 -3.713 8.901 -0.038 1.00 0.00 C ATOM 216 O MET A 650 -3.142 7.820 -0.179 1.00 0.00 O ATOM 217 CB MET A 650 -2.463 11.049 0.250 1.00 0.00 C ATOM 218 CG MET A 650 -1.816 12.265 -0.392 1.00 0.00 C ATOM 219 SD MET A 650 -0.647 11.825 -1.692 1.00 0.00 S ATOM 220 CE MET A 650 0.297 10.539 -0.876 1.00 0.00 C ATOM 0 HA MET A 650 -2.513 9.849 -1.532 1.00 0.00 H new ATOM 0 HB2 MET A 650 -3.163 11.382 1.016 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.695 10.462 0.753 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.592 12.907 -0.809 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.300 12.844 0.374 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.268 10.437 -1.361 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.441 10.802 0.172 1.00 0.00 H new ATOM 0 HE3 MET A 650 -0.243 9.594 -0.942 1.00 0.00 H new ATOM 230 N VAL A 651 -4.792 9.055 0.724 1.00 0.00 N ATOM 231 CA VAL A 651 -5.379 7.937 1.452 1.00 0.00 C ATOM 232 C VAL A 651 -5.882 6.861 0.496 1.00 0.00 C ATOM 233 O VAL A 651 -5.650 5.671 0.706 1.00 0.00 O ATOM 234 CB VAL A 651 -6.545 8.399 2.346 1.00 0.00 C ATOM 235 CG1 VAL A 651 -7.172 7.213 3.063 1.00 0.00 C ATOM 236 CG2 VAL A 651 -6.070 9.445 3.343 1.00 0.00 C ATOM 0 H VAL A 651 -5.277 9.943 0.853 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.591 7.521 2.080 1.00 0.00 H new ATOM 0 HB VAL A 651 -7.307 8.853 1.713 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -7.994 7.560 3.690 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.551 6.502 2.328 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.421 6.726 3.686 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -6.907 9.760 3.966 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.289 9.019 3.973 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.674 10.306 2.805 1.00 0.00 H new ATOM 246 N GLY A 652 -6.573 7.289 -0.557 1.00 0.00 N ATOM 247 CA GLY A 652 -7.098 6.350 -1.531 1.00 0.00 C ATOM 248 C GLY A 652 -6.005 5.558 -2.220 1.00 0.00 C ATOM 249 O GLY A 652 -6.148 4.357 -2.448 1.00 0.00 O ATOM 0 H GLY A 652 -6.778 8.269 -0.752 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.783 5.662 -1.035 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.676 6.892 -2.279 1.00 0.00 H new ATOM 253 N ALA A 653 -4.909 6.231 -2.555 1.00 0.00 N ATOM 254 CA ALA A 653 -3.787 5.583 -3.222 1.00 0.00 C ATOM 255 C ALA A 653 -3.033 4.668 -2.263 1.00 0.00 C ATOM 256 O ALA A 653 -2.692 3.536 -2.607 1.00 0.00 O ATOM 257 CB ALA A 653 -2.848 6.626 -3.809 1.00 0.00 C ATOM 0 H ALA A 653 -4.775 7.226 -2.375 1.00 0.00 H new ATOM 0 HA ALA A 653 -4.182 4.970 -4.032 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -2.015 6.128 -4.304 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -3.388 7.236 -4.533 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -2.467 7.263 -3.011 1.00 0.00 H new ATOM 263 N LEU A 654 -2.773 5.166 -1.059 1.00 0.00 N ATOM 264 CA LEU A 654 -2.057 4.394 -0.050 1.00 0.00 C ATOM 265 C LEU A 654 -2.763 3.070 0.224 1.00 0.00 C ATOM 266 O LEU A 654 -2.134 2.011 0.244 1.00 0.00 O ATOM 267 CB LEU A 654 -1.936 5.198 1.246 1.00 0.00 C ATOM 268 CG LEU A 654 -0.935 6.354 1.227 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.308 7.400 2.266 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.477 5.840 1.468 1.00 0.00 C ATOM 0 H LEU A 654 -3.047 6.101 -0.758 1.00 0.00 H new ATOM 0 HA LEU A 654 -1.059 4.181 -0.432 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -2.919 5.599 1.495 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.657 4.516 2.049 1.00 0.00 H new ATOM 0 HG LEU A 654 -0.967 6.822 0.243 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.585 8.215 2.238 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.302 7.790 2.049 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.305 6.946 3.257 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.176 6.676 1.451 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.524 5.347 2.439 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.743 5.128 0.687 1.00 0.00 H new ATOM 282 N LEU A 655 -4.073 3.136 0.433 1.00 0.00 N ATOM 283 CA LEU A 655 -4.866 1.942 0.704 1.00 0.00 C ATOM 284 C LEU A 655 -4.843 0.991 -0.488 1.00 0.00 C ATOM 285 O LEU A 655 -4.631 -0.212 -0.333 1.00 0.00 O ATOM 286 CB LEU A 655 -6.308 2.328 1.035 1.00 0.00 C ATOM 287 CG LEU A 655 -6.526 3.018 2.382 1.00 0.00 C ATOM 288 CD1 LEU A 655 -7.984 3.417 2.549 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.085 2.113 3.523 1.00 0.00 C ATOM 0 H LEU A 655 -4.609 4.004 0.420 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.427 1.431 1.561 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.676 2.986 0.248 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -6.920 1.426 1.008 1.00 0.00 H new ATOM 0 HG LEU A 655 -5.918 3.923 2.407 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -8.119 3.906 3.514 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -8.267 4.103 1.751 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.612 2.528 2.502 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.248 2.621 4.474 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.665 1.190 3.501 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.026 1.879 3.413 1.00 0.00 H new ATOM 301 N LEU A 656 -5.061 1.538 -1.679 1.00 0.00 N ATOM 302 CA LEU A 656 -5.063 0.740 -2.900 1.00 0.00 C ATOM 303 C LEU A 656 -3.709 0.072 -3.116 1.00 0.00 C ATOM 304 O LEU A 656 -3.633 -1.073 -3.563 1.00 0.00 O ATOM 305 CB LEU A 656 -5.411 1.615 -4.105 1.00 0.00 C ATOM 306 CG LEU A 656 -6.895 1.924 -4.304 1.00 0.00 C ATOM 307 CD1 LEU A 656 -7.086 2.920 -5.438 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.674 0.646 -4.577 1.00 0.00 C ATOM 0 H LEU A 656 -5.239 2.532 -1.825 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.819 -0.038 -2.794 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.873 2.559 -4.011 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -5.039 1.124 -5.004 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.279 2.371 -3.387 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -8.149 3.128 -5.565 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.561 3.846 -5.202 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.685 2.501 -6.361 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.728 0.885 -4.716 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.288 0.170 -5.478 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.565 -0.034 -3.732 1.00 0.00 H new ATOM 320 N LEU A 657 -2.641 0.794 -2.794 1.00 0.00 N ATOM 321 CA LEU A 657 -1.288 0.271 -2.951 1.00 0.00 C ATOM 322 C LEU A 657 -1.086 -0.979 -2.100 1.00 0.00 C ATOM 323 O LEU A 657 -0.649 -2.017 -2.597 1.00 0.00 O ATOM 324 CB LEU A 657 -0.261 1.336 -2.566 1.00 0.00 C ATOM 325 CG LEU A 657 0.047 2.389 -3.632 1.00 0.00 C ATOM 326 CD1 LEU A 657 1.010 3.433 -3.088 1.00 0.00 C ATOM 327 CD2 LEU A 657 0.618 1.732 -4.880 1.00 0.00 C ATOM 0 H LEU A 657 -2.686 1.743 -2.423 1.00 0.00 H new ATOM 0 HA LEU A 657 -1.147 0.002 -3.998 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.616 1.847 -1.671 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.670 0.835 -2.299 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.883 2.889 -3.902 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.218 4.174 -3.860 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.563 3.925 -2.224 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.940 2.950 -2.790 1.00 0.00 H new ATOM 0 HD21 LEU A 657 0.831 2.496 -5.628 1.00 0.00 H new ATOM 0 HD22 LEU A 657 1.538 1.206 -4.626 1.00 0.00 H new ATOM 0 HD23 LEU A 657 -0.106 1.023 -5.282 1.00 0.00 H new ATOM 339 N LEU A 658 -1.407 -0.872 -0.816 1.00 0.00 N ATOM 340 CA LEU A 658 -1.263 -1.994 0.105 1.00 0.00 C ATOM 341 C LEU A 658 -2.035 -3.211 -0.394 1.00 0.00 C ATOM 342 O LEU A 658 -1.527 -4.333 -0.374 1.00 0.00 O ATOM 343 CB LEU A 658 -1.755 -1.601 1.500 1.00 0.00 C ATOM 344 CG LEU A 658 -0.776 -0.795 2.354 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.507 -0.101 3.492 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.326 -1.695 2.896 1.00 0.00 C ATOM 0 H LEU A 658 -1.769 -0.020 -0.388 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.206 -2.254 0.159 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.672 -1.022 1.390 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -2.015 -2.511 2.041 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.318 -0.032 1.725 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.794 0.468 4.089 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.259 0.574 3.083 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -1.993 -0.847 4.121 1.00 0.00 H new ATOM 0 HD21 LEU A 658 1.013 -1.104 3.501 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.115 -2.481 3.510 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.869 -2.145 2.065 1.00 0.00 H new ATOM 358 N VAL A 659 -3.264 -2.982 -0.845 1.00 0.00 N ATOM 359 CA VAL A 659 -4.105 -4.059 -1.354 1.00 0.00 C ATOM 360 C VAL A 659 -3.483 -4.707 -2.586 1.00 0.00 C ATOM 361 O VAL A 659 -3.578 -5.919 -2.777 1.00 0.00 O ATOM 362 CB VAL A 659 -5.514 -3.549 -1.712 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.376 -4.687 -2.237 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.164 -2.890 -0.504 1.00 0.00 C ATOM 0 H VAL A 659 -3.700 -2.060 -0.868 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.186 -4.800 -0.559 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.422 -2.801 -2.500 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.368 -4.308 -2.485 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.916 -5.110 -3.130 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.463 -5.460 -1.473 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.159 -2.535 -0.774 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.245 -3.615 0.306 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.555 -2.047 -0.177 1.00 0.00 H new ATOM 374 N VAL A 660 -2.846 -3.891 -3.419 1.00 0.00 N ATOM 375 CA VAL A 660 -2.206 -4.384 -4.632 1.00 0.00 C ATOM 376 C VAL A 660 -1.046 -5.317 -4.302 1.00 0.00 C ATOM 377 O VAL A 660 -0.883 -6.366 -4.925 1.00 0.00 O ATOM 378 CB VAL A 660 -1.686 -3.226 -5.504 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.857 -3.759 -6.662 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.844 -2.380 -6.012 1.00 0.00 C ATOM 0 H VAL A 660 -2.759 -2.885 -3.276 1.00 0.00 H new ATOM 0 HA VAL A 660 -2.965 -4.935 -5.188 1.00 0.00 H new ATOM 0 HB VAL A 660 -1.045 -2.593 -4.891 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.499 -2.926 -7.267 1.00 0.00 H new ATOM 0 HG12 VAL A 660 -0.006 -4.318 -6.273 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.472 -4.416 -7.277 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.458 -1.566 -6.626 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.513 -3.000 -6.609 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.392 -1.967 -5.165 1.00 0.00 H new ATOM 390 N ALA A 661 -0.244 -4.928 -3.317 1.00 0.00 N ATOM 391 CA ALA A 661 0.900 -5.731 -2.901 1.00 0.00 C ATOM 392 C ALA A 661 0.455 -7.094 -2.384 1.00 0.00 C ATOM 393 O ALA A 661 1.016 -8.125 -2.758 1.00 0.00 O ATOM 394 CB ALA A 661 1.701 -4.996 -1.836 1.00 0.00 C ATOM 0 H ALA A 661 -0.365 -4.062 -2.792 1.00 0.00 H new ATOM 0 HA ALA A 661 1.536 -5.892 -3.772 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.552 -5.607 -1.535 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.059 -4.049 -2.239 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.067 -4.805 -0.970 1.00 0.00 H new ATOM 400 N LEU A 662 -0.556 -7.094 -1.522 1.00 0.00 N ATOM 401 CA LEU A 662 -1.076 -8.332 -0.952 1.00 0.00 C ATOM 402 C LEU A 662 -1.512 -9.296 -2.051 1.00 0.00 C ATOM 403 O LEU A 662 -1.147 -10.470 -2.041 1.00 0.00 O ATOM 404 CB LEU A 662 -2.255 -8.033 -0.023 1.00 0.00 C ATOM 405 CG LEU A 662 -1.896 -7.527 1.374 1.00 0.00 C ATOM 406 CD1 LEU A 662 -3.085 -6.823 2.009 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.423 -8.676 2.253 1.00 0.00 C ATOM 0 H LEU A 662 -1.032 -6.250 -1.202 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.278 -8.802 -0.377 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.892 -7.291 -0.504 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -2.848 -8.941 0.083 1.00 0.00 H new ATOM 0 HG LEU A 662 -1.082 -6.808 1.280 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.810 -6.470 3.003 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.378 -5.975 1.391 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.920 -7.519 2.089 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.172 -8.297 3.244 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.216 -9.419 2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.542 -9.137 1.807 1.00 0.00 H new ATOM 419 N GLY A 663 -2.295 -8.789 -3.000 1.00 0.00 N ATOM 420 CA GLY A 663 -2.766 -9.618 -4.094 1.00 0.00 C ATOM 421 C GLY A 663 -1.629 -10.215 -4.899 1.00 0.00 C ATOM 422 O GLY A 663 -1.588 -11.425 -5.125 1.00 0.00 O ATOM 0 H GLY A 663 -2.611 -7.820 -3.030 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.387 -10.421 -3.696 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.399 -9.022 -4.751 1.00 0.00 H new ATOM 426 N ILE A 664 -0.705 -9.366 -5.335 1.00 0.00 N ATOM 427 CA ILE A 664 0.437 -9.818 -6.121 1.00 0.00 C ATOM 428 C ILE A 664 1.245 -10.866 -5.364 1.00 0.00 C ATOM 429 O ILE A 664 1.728 -11.834 -5.950 1.00 0.00 O ATOM 430 CB ILE A 664 1.362 -8.645 -6.495 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.589 -7.589 -7.287 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.556 -9.145 -7.294 1.00 0.00 C ATOM 433 CD1 ILE A 664 1.240 -6.224 -7.271 1.00 0.00 C ATOM 0 H ILE A 664 -0.724 -8.362 -5.158 1.00 0.00 H new ATOM 0 HA ILE A 664 0.037 -10.260 -7.033 1.00 0.00 H new ATOM 0 HB ILE A 664 1.730 -8.186 -5.577 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.489 -7.923 -8.320 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.419 -7.507 -6.880 1.00 0.00 H new ATOM 0 HG21 ILE A 664 3.200 -8.304 -7.551 1.00 0.00 H new ATOM 0 HG22 ILE A 664 3.118 -9.864 -6.697 1.00 0.00 H new ATOM 0 HG23 ILE A 664 2.207 -9.626 -8.207 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.637 -5.526 -7.852 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.316 -5.869 -6.243 1.00 0.00 H new ATOM 0 HD13 ILE A 664 2.237 -6.291 -7.706 1.00 0.00 H new ATOM 445 N GLY A 665 1.385 -10.668 -4.057 1.00 0.00 N ATOM 446 CA GLY A 665 2.134 -11.606 -3.241 1.00 0.00 C ATOM 447 C GLY A 665 1.540 -13.000 -3.268 1.00 0.00 C ATOM 448 O GLY A 665 2.243 -13.977 -3.531 1.00 0.00 O ATOM 0 H GLY A 665 0.993 -9.875 -3.549 1.00 0.00 H new ATOM 0 HA2 GLY A 665 3.165 -11.647 -3.593 1.00 0.00 H new ATOM 0 HA3 GLY A 665 2.162 -11.246 -2.212 1.00 0.00 H new ATOM 452 N LEU A 666 0.244 -13.095 -2.994 1.00 0.00 N ATOM 453 CA LEU A 666 -0.444 -14.381 -2.986 1.00 0.00 C ATOM 454 C LEU A 666 -0.392 -15.035 -4.364 1.00 0.00 C ATOM 455 O LEU A 666 -0.375 -16.261 -4.480 1.00 0.00 O ATOM 456 CB LEU A 666 -1.899 -14.201 -2.550 1.00 0.00 C ATOM 457 CG LEU A 666 -2.114 -13.537 -1.189 1.00 0.00 C ATOM 458 CD1 LEU A 666 -3.583 -13.587 -0.798 1.00 0.00 C ATOM 459 CD2 LEU A 666 -1.254 -14.207 -0.127 1.00 0.00 C ATOM 0 H LEU A 666 -0.352 -12.297 -2.774 1.00 0.00 H new ATOM 0 HA LEU A 666 0.064 -15.032 -2.275 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -2.413 -13.608 -3.306 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -2.376 -15.181 -2.534 1.00 0.00 H new ATOM 0 HG LEU A 666 -1.814 -12.492 -1.264 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -3.718 -13.110 0.173 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.177 -13.061 -1.546 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -3.909 -14.625 -0.740 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -1.420 -13.722 0.835 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -1.523 -15.261 -0.053 1.00 0.00 H new ATOM 0 HD23 LEU A 666 -0.203 -14.119 -0.401 1.00 0.00 H new ATOM 932 N VAL B 651 7.681 8.893 -0.769 1.00 0.00 N ATOM 933 CA VAL B 651 8.230 7.772 -1.524 1.00 0.00 C ATOM 934 C VAL B 651 8.724 6.671 -0.592 1.00 0.00 C ATOM 935 O VAL B 651 8.479 5.489 -0.826 1.00 0.00 O ATOM 936 CB VAL B 651 9.391 8.221 -2.431 1.00 0.00 C ATOM 937 CG1 VAL B 651 9.990 7.029 -3.161 1.00 0.00 C ATOM 938 CG2 VAL B 651 8.917 9.278 -3.417 1.00 0.00 C ATOM 0 HA VAL B 651 7.423 7.383 -2.145 1.00 0.00 H new ATOM 0 HB VAL B 651 10.168 8.662 -1.807 1.00 0.00 H new ATOM 0 HG11 VAL B 651 10.809 7.366 -3.797 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.367 6.309 -2.434 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.224 6.556 -3.776 1.00 0.00 H new ATOM 0 HG21 VAL B 651 9.750 9.584 -4.050 1.00 0.00 H new ATOM 0 HG22 VAL B 651 8.121 8.866 -4.038 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.540 10.142 -2.870 1.00 0.00 H new ATOM 948 N GLY B 652 9.422 7.070 0.468 1.00 0.00 N ATOM 949 CA GLY B 652 9.940 6.105 1.420 1.00 0.00 C ATOM 950 C GLY B 652 8.839 5.335 2.123 1.00 0.00 C ATOM 951 O GLY B 652 8.951 4.127 2.329 1.00 0.00 O ATOM 0 H GLY B 652 9.637 8.043 0.684 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.595 5.405 0.902 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.548 6.622 2.162 1.00 0.00 H new ATOM 955 N ALA B 653 7.773 6.037 2.493 1.00 0.00 N ATOM 956 CA ALA B 653 6.647 5.412 3.176 1.00 0.00 C ATOM 957 C ALA B 653 5.846 4.532 2.223 1.00 0.00 C ATOM 958 O ALA B 653 5.483 3.404 2.559 1.00 0.00 O ATOM 959 CB ALA B 653 5.751 6.474 3.797 1.00 0.00 C ATOM 0 H ALA B 653 7.666 7.038 2.331 1.00 0.00 H new ATOM 0 HA ALA B 653 7.042 4.777 3.969 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.914 5.993 4.304 1.00 0.00 H new ATOM 0 HB2 ALA B 653 6.324 7.058 4.517 1.00 0.00 H new ATOM 0 HB3 ALA B 653 5.372 7.133 3.016 1.00 0.00 H new ATOM 965 N LEU B 654 5.572 5.054 1.033 1.00 0.00 N ATOM 966 CA LEU B 654 4.812 4.315 0.030 1.00 0.00 C ATOM 967 C LEU B 654 5.478 2.979 -0.283 1.00 0.00 C ATOM 968 O LEU B 654 4.821 1.937 -0.310 1.00 0.00 O ATOM 969 CB LEU B 654 4.680 5.143 -1.250 1.00 0.00 C ATOM 970 CG LEU B 654 3.764 6.365 -1.167 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.146 7.391 -2.223 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.308 5.952 -1.324 1.00 0.00 C ATOM 0 H LEU B 654 5.864 5.986 0.739 1.00 0.00 H new ATOM 0 HA LEU B 654 3.819 4.119 0.434 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.674 5.478 -1.546 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.313 4.492 -2.044 1.00 0.00 H new ATOM 0 HG LEU B 654 3.887 6.822 -0.185 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.484 8.253 -2.149 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.176 7.710 -2.064 1.00 0.00 H new ATOM 0 HD13 LEU B 654 4.052 6.946 -3.214 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.671 6.834 -1.262 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.169 5.471 -2.292 1.00 0.00 H new ATOM 0 HD23 LEU B 654 2.040 5.255 -0.530 1.00 0.00 H new ATOM 984 N LEU B 655 6.785 3.016 -0.515 1.00 0.00 N ATOM 985 CA LEU B 655 7.542 1.807 -0.824 1.00 0.00 C ATOM 986 C LEU B 655 7.499 0.826 0.344 1.00 0.00 C ATOM 987 O LEU B 655 7.228 -0.362 0.161 1.00 0.00 O ATOM 988 CB LEU B 655 8.993 2.160 -1.155 1.00 0.00 C ATOM 989 CG LEU B 655 9.228 2.829 -2.510 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.700 3.162 -2.693 1.00 0.00 C ATOM 991 CD2 LEU B 655 8.738 1.933 -3.639 1.00 0.00 C ATOM 0 H LEU B 655 7.343 3.869 -0.495 1.00 0.00 H new ATOM 0 HA LEU B 655 7.084 1.332 -1.692 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.372 2.821 -0.375 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.586 1.247 -1.115 1.00 0.00 H new ATOM 0 HG LEU B 655 8.660 3.759 -2.538 1.00 0.00 H new ATOM 0 HD11 LEU B 655 10.848 3.637 -3.663 1.00 0.00 H new ATOM 0 HD12 LEU B 655 11.020 3.842 -1.903 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.289 2.246 -2.644 1.00 0.00 H new ATOM 0 HD21 LEU B 655 8.913 2.425 -4.596 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.278 0.987 -3.613 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.671 1.745 -3.517 1.00 0.00 H new ATOM 1003 N LEU B 656 7.767 1.330 1.543 1.00 0.00 N ATOM 1004 CA LEU B 656 7.758 0.498 2.742 1.00 0.00 C ATOM 1005 C LEU B 656 6.383 -0.125 2.961 1.00 0.00 C ATOM 1006 O LEU B 656 6.272 -1.292 3.341 1.00 0.00 O ATOM 1007 CB LEU B 656 8.155 1.327 3.965 1.00 0.00 C ATOM 1008 CG LEU B 656 9.651 1.586 4.143 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.887 2.636 5.217 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.378 0.294 4.488 1.00 0.00 C ATOM 0 H LEU B 656 7.993 2.310 1.712 1.00 0.00 H new ATOM 0 HA LEU B 656 8.483 -0.304 2.604 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.644 2.288 3.909 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.785 0.822 4.857 1.00 0.00 H new ATOM 0 HG LEU B 656 10.050 1.964 3.201 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.958 2.807 5.330 1.00 0.00 H new ATOM 0 HD12 LEU B 656 9.399 3.567 4.929 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.474 2.288 6.164 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.442 0.497 4.611 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.976 -0.113 5.416 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.237 -0.429 3.684 1.00 0.00 H new ATOM 1022 N LEU B 657 5.338 0.658 2.717 1.00 0.00 N ATOM 1023 CA LEU B 657 3.969 0.182 2.886 1.00 0.00 C ATOM 1024 C LEU B 657 3.709 -1.046 2.019 1.00 0.00 C ATOM 1025 O LEU B 657 3.241 -2.076 2.507 1.00 0.00 O ATOM 1026 CB LEU B 657 2.976 1.290 2.531 1.00 0.00 C ATOM 1027 CG LEU B 657 2.718 2.334 3.618 1.00 0.00 C ATOM 1028 CD1 LEU B 657 1.766 3.407 3.113 1.00 0.00 C ATOM 1029 CD2 LEU B 657 2.163 1.673 4.871 1.00 0.00 C ATOM 0 H LEU B 657 5.412 1.625 2.402 1.00 0.00 H new ATOM 0 HA LEU B 657 3.834 -0.098 3.931 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.339 1.804 1.641 1.00 0.00 H new ATOM 0 HB3 LEU B 657 2.025 0.827 2.267 1.00 0.00 H new ATOM 0 HG LEU B 657 3.666 2.809 3.871 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.594 4.141 3.900 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.202 3.901 2.245 1.00 0.00 H new ATOM 0 HD13 LEU B 657 0.818 2.949 2.831 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.985 2.431 5.634 1.00 0.00 H new ATOM 0 HD22 LEU B 657 1.225 1.171 4.633 1.00 0.00 H new ATOM 0 HD23 LEU B 657 2.880 0.943 5.245 1.00 0.00 H new ATOM 1041 N LEU B 658 4.018 -0.932 0.732 1.00 0.00 N ATOM 1042 CA LEU B 658 3.820 -2.034 -0.203 1.00 0.00 C ATOM 1043 C LEU B 658 4.563 -3.282 0.262 1.00 0.00 C ATOM 1044 O LEU B 658 4.019 -4.387 0.237 1.00 0.00 O ATOM 1045 CB LEU B 658 4.296 -1.635 -1.601 1.00 0.00 C ATOM 1046 CG LEU B 658 3.327 -0.783 -2.422 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.066 -0.056 -3.534 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.212 -1.646 -2.995 1.00 0.00 C ATOM 0 H LEU B 658 4.407 -0.088 0.312 1.00 0.00 H new ATOM 0 HA LEU B 658 2.754 -2.260 -0.240 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.234 -1.089 -1.502 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.514 -2.544 -2.162 1.00 0.00 H new ATOM 0 HG LEU B 658 2.881 -0.038 -1.763 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.360 0.545 -4.107 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.827 0.593 -3.101 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.541 -0.784 -4.192 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.532 -1.023 -3.576 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.641 -2.414 -3.639 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.664 -2.120 -2.181 1.00 0.00 H new ATOM 1060 N VAL B 659 5.808 -3.099 0.689 1.00 0.00 N ATOM 1061 CA VAL B 659 6.625 -4.210 1.163 1.00 0.00 C ATOM 1062 C VAL B 659 6.002 -4.865 2.391 1.00 0.00 C ATOM 1063 O VAL B 659 6.076 -6.082 2.563 1.00 0.00 O ATOM 1064 CB VAL B 659 8.053 -3.749 1.510 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.891 -4.922 1.994 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.702 -3.079 0.309 1.00 0.00 C ATOM 0 H VAL B 659 6.273 -2.192 0.717 1.00 0.00 H new ATOM 0 HA VAL B 659 6.673 -4.936 0.352 1.00 0.00 H new ATOM 0 HB VAL B 659 7.994 -3.019 2.317 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.896 -4.576 2.234 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.433 -5.353 2.884 1.00 0.00 H new ATOM 0 HG13 VAL B 659 8.945 -5.678 1.211 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.710 -2.759 0.572 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.749 -3.785 -0.520 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.112 -2.212 0.013 1.00 0.00 H new ATOM 1076 N VAL B 660 5.388 -4.050 3.242 1.00 0.00 N ATOM 1077 CA VAL B 660 4.750 -4.550 4.454 1.00 0.00 C ATOM 1078 C VAL B 660 3.582 -5.472 4.120 1.00 0.00 C ATOM 1079 O VAL B 660 3.464 -6.566 4.671 1.00 0.00 O ATOM 1080 CB VAL B 660 4.242 -3.396 5.338 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.456 -3.936 6.523 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.404 -2.533 5.807 1.00 0.00 C ATOM 0 H VAL B 660 5.319 -3.040 3.115 1.00 0.00 H new ATOM 0 HA VAL B 660 5.507 -5.111 5.002 1.00 0.00 H new ATOM 0 HB VAL B 660 3.574 -2.773 4.743 1.00 0.00 H new ATOM 0 HG11 VAL B 660 3.105 -3.106 7.136 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.601 -4.507 6.162 1.00 0.00 H new ATOM 0 HG13 VAL B 660 4.098 -4.583 7.121 1.00 0.00 H new ATOM 0 HG21 VAL B 660 5.027 -1.722 6.430 1.00 0.00 H new ATOM 0 HG22 VAL B 660 6.099 -3.142 6.385 1.00 0.00 H new ATOM 0 HG23 VAL B 660 5.920 -2.116 4.942 1.00 0.00 H new ATOM 1092 N ALA B 661 2.720 -5.021 3.214 1.00 0.00 N ATOM 1093 CA ALA B 661 1.563 -5.807 2.804 1.00 0.00 C ATOM 1094 C ALA B 661 1.988 -7.155 2.233 1.00 0.00 C ATOM 1095 O ALA B 661 1.409 -8.191 2.562 1.00 0.00 O ATOM 1096 CB ALA B 661 0.736 -5.036 1.785 1.00 0.00 C ATOM 0 H ALA B 661 2.801 -4.116 2.750 1.00 0.00 H new ATOM 0 HA ALA B 661 0.951 -5.994 3.686 1.00 0.00 H new ATOM 0 HB1 ALA B 661 -0.125 -5.635 1.487 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.392 -4.101 2.228 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.348 -4.819 0.909 1.00 0.00 H new ATOM 1102 N LEU B 662 3.002 -7.135 1.375 1.00 0.00 N ATOM 1103 CA LEU B 662 3.505 -8.356 0.756 1.00 0.00 C ATOM 1104 C LEU B 662 3.934 -9.367 1.816 1.00 0.00 C ATOM 1105 O LEU B 662 3.525 -10.526 1.785 1.00 0.00 O ATOM 1106 CB LEU B 662 4.682 -8.037 -0.166 1.00 0.00 C ATOM 1107 CG LEU B 662 4.323 -7.494 -1.550 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.509 -6.765 -2.162 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.859 -8.622 -2.461 1.00 0.00 C ATOM 0 H LEU B 662 3.492 -6.286 1.092 1.00 0.00 H new ATOM 0 HA LEU B 662 2.699 -8.794 0.167 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.322 -7.309 0.333 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.272 -8.944 -0.296 1.00 0.00 H new ATOM 0 HG LEU B 662 3.504 -6.783 -1.439 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.234 -6.386 -3.146 1.00 0.00 H new ATOM 0 HD12 LEU B 662 5.795 -5.933 -1.519 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.348 -7.453 -2.260 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.608 -8.218 -3.442 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.657 -9.357 -2.565 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.980 -9.100 -2.029 1.00 0.00 H new