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= -0.243 (180deg=-0.891) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -4.314 10.906 -1.605 1.00 0.00 N ATOM 214 CA MET A 650 -3.220 10.183 -0.968 1.00 0.00 C ATOM 215 C MET A 650 -3.736 8.943 -0.244 1.00 0.00 C ATOM 216 O MET A 650 -3.132 7.873 -0.318 1.00 0.00 O ATOM 217 CB MET A 650 -2.484 11.094 0.017 1.00 0.00 C ATOM 218 CG MET A 650 -1.837 12.302 -0.640 1.00 0.00 C ATOM 219 SD MET A 650 -0.648 11.846 -1.916 1.00 0.00 S ATOM 220 CE MET A 650 0.299 10.588 -1.062 1.00 0.00 C ATOM 0 HA MET A 650 -2.526 9.865 -1.746 1.00 0.00 H new ATOM 0 HB2 MET A 650 -3.186 11.437 0.777 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.716 10.515 0.530 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.612 12.930 -1.079 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.336 12.900 0.121 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.276 10.486 -1.533 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.428 10.875 -0.018 1.00 0.00 H new ATOM 0 HE3 MET A 650 -0.230 9.636 -1.114 1.00 0.00 H new ATOM 230 N VAL A 651 -4.857 9.095 0.454 1.00 0.00 N ATOM 231 CA VAL A 651 -5.454 7.987 1.191 1.00 0.00 C ATOM 232 C VAL A 651 -5.922 6.887 0.244 1.00 0.00 C ATOM 233 O VAL A 651 -5.674 5.705 0.478 1.00 0.00 O ATOM 234 CB VAL A 651 -6.648 8.459 2.042 1.00 0.00 C ATOM 235 CG1 VAL A 651 -7.294 7.280 2.755 1.00 0.00 C ATOM 236 CG2 VAL A 651 -6.204 9.517 3.041 1.00 0.00 C ATOM 0 H VAL A 651 -5.370 9.974 0.525 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.681 7.591 1.850 1.00 0.00 H new ATOM 0 HB VAL A 651 -7.390 8.905 1.380 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -8.136 7.632 3.351 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.648 6.559 2.018 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.562 6.803 3.407 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -7.060 9.839 3.634 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.443 9.099 3.700 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.791 10.372 2.506 1.00 0.00 H new ATOM 246 N GLY A 652 -6.601 7.285 -0.827 1.00 0.00 N ATOM 247 CA GLY A 652 -7.093 6.321 -1.794 1.00 0.00 C ATOM 248 C GLY A 652 -5.975 5.537 -2.451 1.00 0.00 C ATOM 249 O GLY A 652 -6.104 4.335 -2.682 1.00 0.00 O ATOM 0 H GLY A 652 -6.819 8.258 -1.043 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.775 5.630 -1.299 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.667 6.841 -2.561 1.00 0.00 H new ATOM 253 N ALA A 653 -4.875 6.218 -2.754 1.00 0.00 N ATOM 254 CA ALA A 653 -3.730 5.577 -3.388 1.00 0.00 C ATOM 255 C ALA A 653 -2.994 4.672 -2.406 1.00 0.00 C ATOM 256 O ALA A 653 -2.668 3.528 -2.725 1.00 0.00 O ATOM 257 CB ALA A 653 -2.784 6.626 -3.954 1.00 0.00 C ATOM 0 H ALA A 653 -4.753 7.214 -2.571 1.00 0.00 H new ATOM 0 HA ALA A 653 -4.099 4.958 -4.206 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -1.933 6.133 -4.425 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -3.310 7.228 -4.695 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -2.430 7.269 -3.148 1.00 0.00 H new ATOM 263 N LEU A 654 -2.733 5.192 -1.212 1.00 0.00 N ATOM 264 CA LEU A 654 -2.034 4.431 -0.182 1.00 0.00 C ATOM 265 C LEU A 654 -2.756 3.120 0.111 1.00 0.00 C ATOM 266 O LEU A 654 -2.137 2.057 0.169 1.00 0.00 O ATOM 267 CB LEU A 654 -1.915 5.258 1.099 1.00 0.00 C ATOM 268 CG LEU A 654 -0.952 6.445 1.044 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.327 7.485 2.088 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.482 5.978 1.246 1.00 0.00 C ATOM 0 H LEU A 654 -2.995 6.138 -0.933 1.00 0.00 H new ATOM 0 HA LEU A 654 -1.035 4.200 -0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -2.905 5.631 1.360 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.600 4.597 1.907 1.00 0.00 H new ATOM 0 HG LEU A 654 -1.028 6.905 0.059 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.631 8.322 2.034 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.339 7.842 1.899 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.280 7.037 3.081 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.153 6.836 1.204 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.573 5.493 2.218 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.748 5.270 0.461 1.00 0.00 H new ATOM 282 N LEU A 655 -4.070 3.202 0.292 1.00 0.00 N ATOM 283 CA LEU A 655 -4.878 2.022 0.576 1.00 0.00 C ATOM 284 C LEU A 655 -4.831 1.036 -0.587 1.00 0.00 C ATOM 285 O LEU A 655 -4.621 -0.162 -0.391 1.00 0.00 O ATOM 286 CB LEU A 655 -6.326 2.427 0.858 1.00 0.00 C ATOM 287 CG LEU A 655 -6.576 3.149 2.182 1.00 0.00 C ATOM 288 CD1 LEU A 655 -8.036 3.560 2.299 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.173 2.268 3.355 1.00 0.00 C ATOM 0 H LEU A 655 -4.598 4.074 0.247 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.465 1.534 1.459 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.667 3.070 0.047 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -6.944 1.530 0.834 1.00 0.00 H new ATOM 0 HG LEU A 655 -5.963 4.050 2.203 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -8.195 4.072 3.248 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -8.293 4.229 1.478 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.668 2.673 2.255 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.358 2.799 4.289 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.759 1.349 3.338 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.113 2.025 3.280 1.00 0.00 H new ATOM 301 N LEU A 656 -5.025 1.547 -1.797 1.00 0.00 N ATOM 302 CA LEU A 656 -5.002 0.712 -2.993 1.00 0.00 C ATOM 303 C LEU A 656 -3.640 0.048 -3.167 1.00 0.00 C ATOM 304 O LEU A 656 -3.551 -1.117 -3.559 1.00 0.00 O ATOM 305 CB LEU A 656 -5.336 1.549 -4.229 1.00 0.00 C ATOM 306 CG LEU A 656 -6.818 1.849 -4.457 1.00 0.00 C ATOM 307 CD1 LEU A 656 -6.994 2.831 -5.605 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.586 0.564 -4.730 1.00 0.00 C ATOM 0 H LEU A 656 -5.200 2.536 -1.976 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.754 -0.069 -2.876 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.801 2.496 -4.157 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -4.951 1.032 -5.108 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.220 2.304 -3.552 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -8.055 3.032 -5.752 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.477 3.762 -5.370 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.576 2.404 -6.516 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.639 0.796 -4.890 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.182 0.081 -5.619 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.488 -0.107 -3.876 1.00 0.00 H new ATOM 320 N LEU A 657 -2.582 0.794 -2.872 1.00 0.00 N ATOM 321 CA LEU A 657 -1.223 0.277 -2.994 1.00 0.00 C ATOM 322 C LEU A 657 -1.030 -0.958 -2.120 1.00 0.00 C ATOM 323 O LEU A 657 -0.577 -2.002 -2.592 1.00 0.00 O ATOM 324 CB LEU A 657 -0.209 1.354 -2.605 1.00 0.00 C ATOM 325 CG LEU A 657 0.112 2.393 -3.680 1.00 0.00 C ATOM 326 CD1 LEU A 657 1.058 3.451 -3.134 1.00 0.00 C ATOM 327 CD2 LEU A 657 0.710 1.723 -4.908 1.00 0.00 C ATOM 0 H LEU A 657 -2.638 1.759 -2.547 1.00 0.00 H new ATOM 0 HA LEU A 657 -1.061 -0.007 -4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.583 1.876 -1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.719 0.863 -2.314 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.817 2.882 -3.974 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.275 4.182 -3.913 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.592 3.953 -2.286 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.986 2.978 -2.811 1.00 0.00 H new ATOM 0 HD21 LEU A 657 0.932 2.478 -5.662 1.00 0.00 H new ATOM 0 HD22 LEU A 657 1.629 1.207 -4.630 1.00 0.00 H new ATOM 0 HD23 LEU A 657 -0.002 1.004 -5.313 1.00 0.00 H new ATOM 339 N LEU A 658 -1.380 -0.834 -0.844 1.00 0.00 N ATOM 340 CA LEU A 658 -1.248 -1.941 0.097 1.00 0.00 C ATOM 341 C LEU A 658 -2.023 -3.162 -0.387 1.00 0.00 C ATOM 342 O LEU A 658 -1.529 -4.288 -0.327 1.00 0.00 O ATOM 343 CB LEU A 658 -1.745 -1.522 1.481 1.00 0.00 C ATOM 344 CG LEU A 658 -0.764 -0.715 2.332 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.500 0.027 3.436 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.306 -1.624 2.918 1.00 0.00 C ATOM 0 H LEU A 658 -1.757 0.022 -0.437 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.193 -2.206 0.162 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.654 -0.934 1.356 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -2.020 -2.421 2.033 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.277 0.020 1.692 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.785 0.596 4.031 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.228 0.708 2.994 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -2.015 -0.690 4.075 1.00 0.00 H new ATOM 0 HD21 LEU A 658 0.995 -1.033 3.521 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.164 -2.383 3.544 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.854 -2.109 2.110 1.00 0.00 H new ATOM 358 N VAL A 659 -3.240 -2.931 -0.869 1.00 0.00 N ATOM 359 CA VAL A 659 -4.083 -4.012 -1.366 1.00 0.00 C ATOM 360 C VAL A 659 -3.454 -4.685 -2.580 1.00 0.00 C ATOM 361 O VAL A 659 -3.563 -5.899 -2.757 1.00 0.00 O ATOM 362 CB VAL A 659 -5.485 -3.500 -1.746 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.372 -4.653 -2.192 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.114 -2.753 -0.580 1.00 0.00 C ATOM 0 H VAL A 659 -3.664 -2.005 -0.926 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.176 -4.738 -0.559 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.385 -2.806 -2.580 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.358 -4.272 -2.456 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.927 -5.140 -3.059 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.467 -5.374 -1.380 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.104 -2.398 -0.867 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.202 -3.422 0.276 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.487 -1.902 -0.312 1.00 0.00 H new ATOM 374 N VAL A 660 -2.793 -3.890 -3.416 1.00 0.00 N ATOM 375 CA VAL A 660 -2.144 -4.409 -4.613 1.00 0.00 C ATOM 376 C VAL A 660 -1.001 -5.352 -4.254 1.00 0.00 C ATOM 377 O VAL A 660 -0.858 -6.423 -4.842 1.00 0.00 O ATOM 378 CB VAL A 660 -1.597 -3.269 -5.494 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.770 -3.831 -6.641 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.736 -2.408 -6.018 1.00 0.00 C ATOM 0 H VAL A 660 -2.693 -2.883 -3.285 1.00 0.00 H new ATOM 0 HA VAL A 660 -2.902 -4.958 -5.171 1.00 0.00 H new ATOM 0 HB VAL A 660 -0.948 -2.640 -4.884 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.392 -3.012 -7.253 1.00 0.00 H new ATOM 0 HG12 VAL A 660 0.068 -4.401 -6.240 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.393 -4.483 -7.253 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.332 -1.608 -6.638 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.412 -3.022 -6.613 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.282 -1.976 -5.179 1.00 0.00 H new ATOM 390 N ALA A 661 -0.189 -4.946 -3.283 1.00 0.00 N ATOM 391 CA ALA A 661 0.940 -5.756 -2.843 1.00 0.00 C ATOM 392 C ALA A 661 0.471 -7.098 -2.291 1.00 0.00 C ATOM 393 O ALA A 661 1.028 -8.146 -2.622 1.00 0.00 O ATOM 394 CB ALA A 661 1.751 -5.006 -1.796 1.00 0.00 C ATOM 0 H ALA A 661 -0.292 -4.061 -2.786 1.00 0.00 H new ATOM 0 HA ALA A 661 1.575 -5.951 -3.707 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.591 -5.623 -1.476 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.126 -4.076 -2.223 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.118 -4.782 -0.937 1.00 0.00 H new ATOM 400 N LEU A 662 -0.555 -7.059 -1.448 1.00 0.00 N ATOM 401 CA LEU A 662 -1.099 -8.273 -0.849 1.00 0.00 C ATOM 402 C LEU A 662 -1.559 -9.252 -1.925 1.00 0.00 C ATOM 403 O LEU A 662 -1.193 -10.427 -1.907 1.00 0.00 O ATOM 404 CB LEU A 662 -2.267 -7.930 0.076 1.00 0.00 C ATOM 405 CG LEU A 662 -1.893 -7.426 1.471 1.00 0.00 C ATOM 406 CD1 LEU A 662 -3.082 -6.742 2.129 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.390 -8.573 2.335 1.00 0.00 C ATOM 0 H LEU A 662 -1.027 -6.200 -1.164 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.309 -8.746 -0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.879 -7.171 -0.411 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -2.889 -8.818 0.187 1.00 0.00 H new ATOM 0 HG LEU A 662 -1.091 -6.695 1.369 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.797 -6.390 3.120 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.397 -5.895 1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.906 -7.450 2.219 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.129 -8.196 3.324 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.171 -9.327 2.429 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.509 -9.018 1.872 1.00 0.00 H new ATOM 419 N GLY A 663 -2.363 -8.759 -2.862 1.00 0.00 N ATOM 420 CA GLY A 663 -2.857 -9.604 -3.934 1.00 0.00 C ATOM 421 C GLY A 663 -1.739 -10.248 -4.728 1.00 0.00 C ATOM 422 O GLY A 663 -1.731 -11.463 -4.928 1.00 0.00 O ATOM 0 H GLY A 663 -2.681 -7.790 -2.898 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.495 -10.382 -3.514 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.478 -9.009 -4.604 1.00 0.00 H new ATOM 426 N ILE A 664 -0.792 -9.434 -5.182 1.00 0.00 N ATOM 427 CA ILE A 664 0.336 -9.933 -5.959 1.00 0.00 C ATOM 428 C ILE A 664 1.084 -11.025 -5.203 1.00 0.00 C ATOM 429 O ILE A 664 1.446 -12.053 -5.773 1.00 0.00 O ATOM 430 CB ILE A 664 1.320 -8.802 -6.312 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.617 -7.724 -7.140 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.519 -9.359 -7.065 1.00 0.00 C ATOM 433 CD1 ILE A 664 1.316 -6.383 -7.105 1.00 0.00 C ATOM 0 H ILE A 664 -0.783 -8.426 -5.025 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.074 -10.348 -6.880 1.00 0.00 H new ATOM 0 HB ILE A 664 1.676 -8.348 -5.387 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.546 -8.061 -8.174 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.402 -7.603 -6.773 1.00 0.00 H new ATOM 0 HG21 ILE A 664 3.205 -8.548 -7.307 1.00 0.00 H new ATOM 0 HG22 ILE A 664 3.031 -10.093 -6.443 1.00 0.00 H new ATOM 0 HG23 ILE A 664 2.181 -9.836 -7.985 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.762 -5.668 -7.713 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.364 -6.024 -6.077 1.00 0.00 H new ATOM 0 HD13 ILE A 664 2.327 -6.489 -7.499 1.00 0.00 H new ATOM 445 N GLY A 665 1.311 -10.795 -3.913 1.00 0.00 N ATOM 446 CA GLY A 665 2.014 -11.769 -3.098 1.00 0.00 C ATOM 447 C GLY A 665 1.337 -13.126 -3.104 1.00 0.00 C ATOM 448 O GLY A 665 1.979 -14.147 -3.351 1.00 0.00 O ATOM 0 H GLY A 665 1.021 -9.952 -3.418 1.00 0.00 H new ATOM 0 HA2 GLY A 665 3.036 -11.874 -3.463 1.00 0.00 H new ATOM 0 HA3 GLY A 665 2.078 -11.403 -2.073 1.00 0.00 H new ATOM 452 N LEU A 666 0.037 -13.137 -2.829 1.00 0.00 N ATOM 453 CA LEU A 666 -0.728 -14.379 -2.802 1.00 0.00 C ATOM 454 C LEU A 666 -0.857 -14.971 -4.202 1.00 0.00 C ATOM 455 O LEU A 666 -0.874 -16.190 -4.373 1.00 0.00 O ATOM 456 CB LEU A 666 -2.117 -14.133 -2.210 1.00 0.00 C ATOM 457 CG LEU A 666 -2.154 -13.410 -0.863 1.00 0.00 C ATOM 458 CD1 LEU A 666 -3.564 -13.412 -0.295 1.00 0.00 C ATOM 459 CD2 LEU A 666 -1.182 -14.055 0.115 1.00 0.00 C ATOM 0 H LEU A 666 -0.509 -12.301 -2.622 1.00 0.00 H new ATOM 0 HA LEU A 666 -0.193 -15.092 -2.174 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -2.698 -13.553 -2.927 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -2.618 -15.095 -2.097 1.00 0.00 H new ATOM 0 HG LEU A 666 -1.849 -12.375 -1.019 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -3.571 -12.893 0.664 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.236 -12.904 -0.987 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -3.898 -14.440 -0.154 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -1.221 -13.528 1.068 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -1.457 -15.099 0.266 1.00 0.00 H new ATOM 0 HD23 LEU A 666 -0.171 -14.001 -0.288 1.00 0.00 H new ATOM 932 N VAL B 651 7.733 8.951 -0.557 1.00 0.00 N ATOM 933 CA VAL B 651 8.309 7.832 -1.292 1.00 0.00 C ATOM 934 C VAL B 651 8.754 6.723 -0.346 1.00 0.00 C ATOM 935 O VAL B 651 8.491 5.545 -0.585 1.00 0.00 O ATOM 936 CB VAL B 651 9.513 8.280 -2.143 1.00 0.00 C ATOM 937 CG1 VAL B 651 10.142 7.087 -2.847 1.00 0.00 C ATOM 938 CG2 VAL B 651 9.089 9.340 -3.149 1.00 0.00 C ATOM 0 HA VAL B 651 7.529 7.451 -1.951 1.00 0.00 H new ATOM 0 HB VAL B 651 10.261 8.718 -1.482 1.00 0.00 H new ATOM 0 HG11 VAL B 651 10.991 7.422 -3.443 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.483 6.365 -2.105 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.404 6.618 -3.498 1.00 0.00 H new ATOM 0 HG21 VAL B 651 9.952 9.645 -3.742 1.00 0.00 H new ATOM 0 HG22 VAL B 651 8.323 8.931 -3.807 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.689 10.205 -2.620 1.00 0.00 H new ATOM 948 N GLY B 652 9.431 7.108 0.732 1.00 0.00 N ATOM 949 CA GLY B 652 9.902 6.135 1.700 1.00 0.00 C ATOM 950 C GLY B 652 8.767 5.372 2.354 1.00 0.00 C ATOM 951 O GLY B 652 8.871 4.167 2.582 1.00 0.00 O ATOM 0 H GLY B 652 9.662 8.077 0.952 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.572 5.431 1.206 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.484 6.644 2.468 1.00 0.00 H new ATOM 955 N ALA B 653 7.680 6.074 2.657 1.00 0.00 N ATOM 956 CA ALA B 653 6.522 5.456 3.288 1.00 0.00 C ATOM 957 C ALA B 653 5.770 4.566 2.304 1.00 0.00 C ATOM 958 O ALA B 653 5.416 3.430 2.622 1.00 0.00 O ATOM 959 CB ALA B 653 5.595 6.522 3.853 1.00 0.00 C ATOM 0 H ALA B 653 7.578 7.072 2.475 1.00 0.00 H new ATOM 0 HA ALA B 653 6.877 4.830 4.106 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.734 6.045 4.321 1.00 0.00 H new ATOM 0 HB2 ALA B 653 6.131 7.113 4.596 1.00 0.00 H new ATOM 0 HB3 ALA B 653 5.255 7.173 3.047 1.00 0.00 H new ATOM 965 N LEU B 654 5.527 5.090 1.107 1.00 0.00 N ATOM 966 CA LEU B 654 4.816 4.344 0.075 1.00 0.00 C ATOM 967 C LEU B 654 5.510 3.017 -0.214 1.00 0.00 C ATOM 968 O LEU B 654 4.869 1.967 -0.269 1.00 0.00 O ATOM 969 CB LEU B 654 4.721 5.172 -1.207 1.00 0.00 C ATOM 970 CG LEU B 654 3.801 6.392 -1.151 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.211 7.418 -2.196 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.350 5.976 -1.350 1.00 0.00 C ATOM 0 H LEU B 654 5.812 6.029 0.828 1.00 0.00 H new ATOM 0 HA LEU B 654 3.811 4.135 0.441 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.723 5.509 -1.473 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.380 4.521 -2.012 1.00 0.00 H new ATOM 0 HG LEU B 654 3.895 6.849 -0.166 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.545 8.279 -2.141 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.236 7.739 -2.008 1.00 0.00 H new ATOM 0 HD13 LEU B 654 4.147 6.972 -3.189 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.710 6.857 -1.307 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.240 5.494 -2.321 1.00 0.00 H new ATOM 0 HD23 LEU B 654 2.060 5.278 -0.564 1.00 0.00 H new ATOM 984 N LEU B 655 6.825 3.071 -0.395 1.00 0.00 N ATOM 985 CA LEU B 655 7.609 1.872 -0.675 1.00 0.00 C ATOM 986 C LEU B 655 7.535 0.889 0.488 1.00 0.00 C ATOM 987 O LEU B 655 7.317 -0.307 0.291 1.00 0.00 O ATOM 988 CB LEU B 655 9.066 2.245 -0.952 1.00 0.00 C ATOM 989 CG LEU B 655 9.341 2.930 -2.291 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.808 3.318 -2.401 1.00 0.00 C ATOM 991 CD2 LEU B 655 8.940 2.023 -3.446 1.00 0.00 C ATOM 0 H LEU B 655 7.371 3.932 -0.353 1.00 0.00 H new ATOM 0 HA LEU B 655 7.190 1.391 -1.559 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.410 2.902 -0.153 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.668 1.338 -0.900 1.00 0.00 H new ATOM 0 HG LEU B 655 8.741 3.839 -2.343 1.00 0.00 H new ATOM 0 HD11 LEU B 655 10.985 3.804 -3.360 1.00 0.00 H new ATOM 0 HD12 LEU B 655 11.064 4.004 -1.594 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.427 2.424 -2.328 1.00 0.00 H new ATOM 0 HD21 LEU B 655 9.143 2.526 -4.391 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.513 1.097 -3.398 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.876 1.795 -3.377 1.00 0.00 H new ATOM 1003 N LEU B 656 7.717 1.400 1.701 1.00 0.00 N ATOM 1004 CA LEU B 656 7.669 0.568 2.898 1.00 0.00 C ATOM 1005 C LEU B 656 6.291 -0.064 3.067 1.00 0.00 C ATOM 1006 O LEU B 656 6.172 -1.221 3.471 1.00 0.00 O ATOM 1007 CB LEU B 656 8.017 1.398 4.134 1.00 0.00 C ATOM 1008 CG LEU B 656 9.506 1.654 4.373 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.699 2.717 5.443 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.213 0.365 4.765 1.00 0.00 C ATOM 0 H LEU B 656 7.899 2.387 1.881 1.00 0.00 H new ATOM 0 HA LEU B 656 8.403 -0.230 2.786 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.511 2.360 4.055 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.610 0.895 5.011 1.00 0.00 H new ATOM 0 HG LEU B 656 9.946 2.018 3.445 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.764 2.886 5.600 1.00 0.00 H new ATOM 0 HD12 LEU B 656 9.227 3.646 5.122 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.244 2.382 6.375 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.271 0.566 4.931 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.771 -0.029 5.680 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.104 -0.367 3.965 1.00 0.00 H new ATOM 1022 N LEU B 657 5.252 0.702 2.753 1.00 0.00 N ATOM 1023 CA LEU B 657 3.881 0.217 2.868 1.00 0.00 C ATOM 1024 C LEU B 657 3.665 -1.016 1.997 1.00 0.00 C ATOM 1025 O LEU B 657 3.182 -2.046 2.469 1.00 0.00 O ATOM 1026 CB LEU B 657 2.895 1.316 2.468 1.00 0.00 C ATOM 1027 CG LEU B 657 2.595 2.369 3.536 1.00 0.00 C ATOM 1028 CD1 LEU B 657 1.689 3.454 2.976 1.00 0.00 C ATOM 1029 CD2 LEU B 657 1.961 1.722 4.759 1.00 0.00 C ATOM 0 H LEU B 657 5.333 1.662 2.417 1.00 0.00 H new ATOM 0 HA LEU B 657 3.706 -0.059 3.908 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.285 1.823 1.586 1.00 0.00 H new ATOM 0 HB3 LEU B 657 1.956 0.846 2.176 1.00 0.00 H new ATOM 0 HG LEU B 657 3.535 2.830 3.839 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.486 4.194 3.750 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.180 3.937 2.131 1.00 0.00 H new ATOM 0 HD13 LEU B 657 0.751 3.009 2.645 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.754 2.486 5.509 1.00 0.00 H new ATOM 0 HD22 LEU B 657 1.030 1.235 4.471 1.00 0.00 H new ATOM 0 HD23 LEU B 657 2.645 0.982 5.174 1.00 0.00 H new ATOM 1041 N LEU B 658 4.028 -0.906 0.723 1.00 0.00 N ATOM 1042 CA LEU B 658 3.876 -2.013 -0.214 1.00 0.00 C ATOM 1043 C LEU B 658 4.630 -3.247 0.273 1.00 0.00 C ATOM 1044 O LEU B 658 4.124 -4.366 0.197 1.00 0.00 O ATOM 1045 CB LEU B 658 4.382 -1.607 -1.600 1.00 0.00 C ATOM 1046 CG LEU B 658 3.416 -0.784 -2.452 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.164 -0.067 -3.566 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.322 -1.672 -3.027 1.00 0.00 C ATOM 0 H LEU B 658 4.430 -0.061 0.316 1.00 0.00 H new ATOM 0 HA LEU B 658 2.816 -2.259 -0.278 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.302 -1.036 -1.476 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.640 -2.512 -2.150 1.00 0.00 H new ATOM 0 HG LEU B 658 2.949 -0.033 -1.814 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.460 0.514 -4.162 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.909 0.600 -3.133 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.659 -0.800 -4.202 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.644 -1.069 -3.631 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.771 -2.446 -3.650 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.766 -2.138 -2.213 1.00 0.00 H new ATOM 1060 N VAL B 659 5.841 -3.033 0.777 1.00 0.00 N ATOM 1061 CA VAL B 659 6.664 -4.127 1.280 1.00 0.00 C ATOM 1062 C VAL B 659 6.015 -4.789 2.490 1.00 0.00 C ATOM 1063 O VAL B 659 6.107 -6.004 2.670 1.00 0.00 O ATOM 1064 CB VAL B 659 8.071 -3.637 1.669 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.927 -4.800 2.148 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.731 -2.927 0.497 1.00 0.00 C ATOM 0 H VAL B 659 6.274 -2.112 0.848 1.00 0.00 H new ATOM 0 HA VAL B 659 6.752 -4.855 0.474 1.00 0.00 H new ATOM 0 HB VAL B 659 7.975 -2.925 2.488 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.918 -4.435 2.419 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.460 -5.261 3.018 1.00 0.00 H new ATOM 0 HG13 VAL B 659 9.017 -5.538 1.351 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.724 -2.587 0.790 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.816 -3.615 -0.344 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.126 -2.069 0.204 1.00 0.00 H new ATOM 1076 N VAL B 660 5.359 -3.983 3.319 1.00 0.00 N ATOM 1077 CA VAL B 660 4.693 -4.492 4.512 1.00 0.00 C ATOM 1078 C VAL B 660 3.528 -5.404 4.145 1.00 0.00 C ATOM 1079 O VAL B 660 3.329 -6.451 4.760 1.00 0.00 O ATOM 1080 CB VAL B 660 4.173 -3.343 5.396 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.328 -3.888 6.538 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.332 -2.514 5.929 1.00 0.00 C ATOM 0 H VAL B 660 5.275 -2.975 3.186 1.00 0.00 H new ATOM 0 HA VAL B 660 5.435 -5.063 5.070 1.00 0.00 H new ATOM 0 HB VAL B 660 3.543 -2.695 4.786 1.00 0.00 H new ATOM 0 HG11 VAL B 660 2.969 -3.062 7.152 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.477 -4.435 6.132 1.00 0.00 H new ATOM 0 HG13 VAL B 660 3.932 -4.559 7.149 1.00 0.00 H new ATOM 0 HG21 VAL B 660 4.946 -1.707 6.551 1.00 0.00 H new ATOM 0 HG22 VAL B 660 5.990 -3.148 6.524 1.00 0.00 H new ATOM 0 HG23 VAL B 660 5.892 -2.092 5.094 1.00 0.00 H new ATOM 1092 N ALA B 661 2.761 -4.998 3.138 1.00 0.00 N ATOM 1093 CA ALA B 661 1.616 -5.781 2.687 1.00 0.00 C ATOM 1094 C ALA B 661 2.057 -7.136 2.145 1.00 0.00 C ATOM 1095 O ALA B 661 1.480 -8.170 2.484 1.00 0.00 O ATOM 1096 CB ALA B 661 0.838 -5.014 1.629 1.00 0.00 C ATOM 0 H ALA B 661 2.911 -4.133 2.620 1.00 0.00 H new ATOM 0 HA ALA B 661 0.966 -5.957 3.544 1.00 0.00 H new ATOM 0 HB1 ALA B 661 -0.014 -5.609 1.301 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.483 -4.073 2.049 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.487 -4.809 0.778 1.00 0.00 H new ATOM 1102 N LEU B 662 3.082 -7.124 1.300 1.00 0.00 N ATOM 1103 CA LEU B 662 3.600 -8.354 0.709 1.00 0.00 C ATOM 1104 C LEU B 662 4.043 -9.333 1.791 1.00 0.00 C ATOM 1105 O LEU B 662 3.680 -10.508 1.765 1.00 0.00 O ATOM 1106 CB LEU B 662 4.773 -8.040 -0.222 1.00 0.00 C ATOM 1107 CG LEU B 662 4.405 -7.519 -1.612 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.606 -6.855 -2.268 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.878 -8.650 -2.483 1.00 0.00 C ATOM 0 H LEU B 662 3.571 -6.277 1.009 1.00 0.00 H new ATOM 0 HA LEU B 662 2.799 -8.817 0.132 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.409 -7.301 0.265 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.369 -8.945 -0.341 1.00 0.00 H new ATOM 0 HG LEU B 662 3.617 -6.773 -1.503 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.325 -6.490 -3.256 1.00 0.00 H new ATOM 0 HD12 LEU B 662 5.940 -6.019 -1.654 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.415 -7.580 -2.365 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.621 -8.261 -3.468 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.644 -9.418 -2.585 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.990 -9.082 -2.021 1.00 0.00 H new