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 -167:sc= -0.0934 (180deg=-0.528) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -4.392 10.860 -1.521 1.00 0.00 N ATOM 214 CA MET A 650 -3.300 10.115 -0.905 1.00 0.00 C ATOM 215 C MET A 650 -3.824 8.874 -0.190 1.00 0.00 C ATOM 216 O MET A 650 -3.279 7.781 -0.342 1.00 0.00 O ATOM 217 CB MET A 650 -2.541 11.005 0.082 1.00 0.00 C ATOM 218 CG MET A 650 -1.876 12.206 -0.570 1.00 0.00 C ATOM 219 SD MET A 650 -0.723 11.739 -1.875 1.00 0.00 S ATOM 220 CE MET A 650 0.432 10.722 -0.957 1.00 0.00 C ATOM 0 HA MET A 650 -2.619 9.797 -1.694 1.00 0.00 H new ATOM 0 HB2 MET A 650 -3.232 11.355 0.849 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.781 10.408 0.586 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.643 12.860 -0.985 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.345 12.780 0.190 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.323 10.547 -1.561 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.713 11.232 -0.035 1.00 0.00 H new ATOM 0 HE3 MET A 650 -0.036 9.767 -0.716 1.00 0.00 H new ATOM 230 N VAL A 651 -4.884 9.050 0.592 1.00 0.00 N ATOM 231 CA VAL A 651 -5.482 7.944 1.330 1.00 0.00 C ATOM 232 C VAL A 651 -5.966 6.850 0.385 1.00 0.00 C ATOM 233 O VAL A 651 -5.718 5.666 0.610 1.00 0.00 O ATOM 234 CB VAL A 651 -6.664 8.420 2.195 1.00 0.00 C ATOM 235 CG1 VAL A 651 -7.279 7.251 2.950 1.00 0.00 C ATOM 236 CG2 VAL A 651 -6.215 9.510 3.157 1.00 0.00 C ATOM 0 H VAL A 651 -5.347 9.948 0.731 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.705 7.541 1.980 1.00 0.00 H new ATOM 0 HB VAL A 651 -7.427 8.838 1.538 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -8.112 7.607 3.556 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.639 6.507 2.239 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.527 6.800 3.597 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -7.063 9.835 3.760 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.433 9.120 3.809 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.827 10.357 2.591 1.00 0.00 H new ATOM 246 N GLY A 652 -6.659 7.256 -0.675 1.00 0.00 N ATOM 247 CA GLY A 652 -7.167 6.298 -1.640 1.00 0.00 C ATOM 248 C GLY A 652 -6.059 5.522 -2.325 1.00 0.00 C ATOM 249 O GLY A 652 -6.186 4.320 -2.556 1.00 0.00 O ATOM 0 H GLY A 652 -6.877 8.230 -0.882 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.837 5.601 -1.137 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.758 6.822 -2.391 1.00 0.00 H new ATOM 253 N ALA A 653 -4.971 6.211 -2.652 1.00 0.00 N ATOM 254 CA ALA A 653 -3.837 5.578 -3.314 1.00 0.00 C ATOM 255 C ALA A 653 -3.074 4.673 -2.352 1.00 0.00 C ATOM 256 O ALA A 653 -2.726 3.541 -2.693 1.00 0.00 O ATOM 257 CB ALA A 653 -2.909 6.634 -3.895 1.00 0.00 C ATOM 0 H ALA A 653 -4.851 7.207 -2.469 1.00 0.00 H new ATOM 0 HA ALA A 653 -4.221 4.960 -4.126 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -2.066 6.147 -4.386 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -3.454 7.237 -4.621 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -2.541 7.275 -3.094 1.00 0.00 H new ATOM 263 N LEU A 654 -2.817 5.177 -1.151 1.00 0.00 N ATOM 264 CA LEU A 654 -2.095 4.414 -0.139 1.00 0.00 C ATOM 265 C LEU A 654 -2.800 3.093 0.152 1.00 0.00 C ATOM 266 O LEU A 654 -2.170 2.035 0.184 1.00 0.00 O ATOM 267 CB LEU A 654 -1.965 5.231 1.148 1.00 0.00 C ATOM 268 CG LEU A 654 -0.978 6.398 1.106 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.346 7.445 2.145 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.444 5.902 1.324 1.00 0.00 C ATOM 0 H LEU A 654 -3.098 6.111 -0.854 1.00 0.00 H new ATOM 0 HA LEU A 654 -1.099 4.196 -0.525 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -2.949 5.623 1.407 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.668 4.559 1.953 1.00 0.00 H new ATOM 0 HG LEU A 654 -1.032 6.860 0.120 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.633 8.268 2.101 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.348 7.822 1.942 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.321 6.996 3.138 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.133 6.746 1.291 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.514 5.414 2.296 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.705 5.190 0.541 1.00 0.00 H new ATOM 282 N LEU A 655 -4.109 3.161 0.363 1.00 0.00 N ATOM 283 CA LEU A 655 -4.901 1.970 0.650 1.00 0.00 C ATOM 284 C LEU A 655 -4.866 0.997 -0.525 1.00 0.00 C ATOM 285 O LEU A 655 -4.649 -0.202 -0.345 1.00 0.00 O ATOM 286 CB LEU A 655 -6.347 2.358 0.962 1.00 0.00 C ATOM 287 CG LEU A 655 -6.577 3.075 2.293 1.00 0.00 C ATOM 288 CD1 LEU A 655 -8.043 3.447 2.452 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.117 2.206 3.454 1.00 0.00 C ATOM 0 H LEU A 655 -4.645 4.028 0.341 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.468 1.477 1.520 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.711 2.999 0.159 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -6.956 1.454 0.949 1.00 0.00 H new ATOM 0 HG LEU A 655 -5.988 3.992 2.296 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -8.188 3.956 3.405 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -8.341 4.108 1.638 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.652 2.544 2.427 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.288 2.733 4.393 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.679 1.272 3.454 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.054 1.990 3.348 1.00 0.00 H new ATOM 301 N LEU A 656 -5.078 1.521 -1.727 1.00 0.00 N ATOM 302 CA LEU A 656 -5.069 0.700 -2.932 1.00 0.00 C ATOM 303 C LEU A 656 -3.703 0.053 -3.140 1.00 0.00 C ATOM 304 O LEU A 656 -3.607 -1.100 -3.561 1.00 0.00 O ATOM 305 CB LEU A 656 -5.436 1.545 -4.152 1.00 0.00 C ATOM 306 CG LEU A 656 -6.927 1.823 -4.353 1.00 0.00 C ATOM 307 CD1 LEU A 656 -7.132 2.897 -5.409 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.660 0.546 -4.738 1.00 0.00 C ATOM 0 H LEU A 656 -5.258 2.511 -1.893 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.810 -0.090 -2.809 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.916 2.500 -4.077 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -5.057 1.044 -5.043 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.340 2.185 -3.412 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -8.199 3.081 -5.538 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.641 3.817 -5.092 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.704 2.564 -6.355 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.719 0.762 -4.877 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.245 0.154 -5.666 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.542 -0.194 -3.947 1.00 0.00 H new ATOM 320 N LEU A 657 -2.648 0.803 -2.840 1.00 0.00 N ATOM 321 CA LEU A 657 -1.286 0.303 -2.991 1.00 0.00 C ATOM 322 C LEU A 657 -1.064 -0.941 -2.136 1.00 0.00 C ATOM 323 O LEU A 657 -0.606 -1.972 -2.629 1.00 0.00 O ATOM 324 CB LEU A 657 -0.278 1.387 -2.606 1.00 0.00 C ATOM 325 CG LEU A 657 0.009 2.446 -3.671 1.00 0.00 C ATOM 326 CD1 LEU A 657 0.878 3.556 -3.100 1.00 0.00 C ATOM 327 CD2 LEU A 657 0.676 1.815 -4.885 1.00 0.00 C ATOM 0 H LEU A 657 -2.710 1.759 -2.491 1.00 0.00 H new ATOM 0 HA LEU A 657 -1.138 0.033 -4.037 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.641 1.891 -1.710 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.662 0.903 -2.341 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.939 2.881 -3.987 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.072 4.300 -3.872 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.363 4.027 -2.263 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.823 3.137 -2.755 1.00 0.00 H new ATOM 0 HD21 LEU A 657 0.873 2.583 -5.633 1.00 0.00 H new ATOM 0 HD22 LEU A 657 1.616 1.352 -4.584 1.00 0.00 H new ATOM 0 HD23 LEU A 657 0.018 1.057 -5.309 1.00 0.00 H new ATOM 339 N LEU A 658 -1.394 -0.837 -0.854 1.00 0.00 N ATOM 340 CA LEU A 658 -1.234 -1.954 0.071 1.00 0.00 C ATOM 341 C LEU A 658 -2.008 -3.176 -0.413 1.00 0.00 C ATOM 342 O LEU A 658 -1.503 -4.298 -0.376 1.00 0.00 O ATOM 343 CB LEU A 658 -1.708 -1.556 1.469 1.00 0.00 C ATOM 344 CG LEU A 658 -0.723 -0.740 2.306 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.448 -0.014 3.428 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.371 -1.636 2.867 1.00 0.00 C ATOM 0 H LEU A 658 -1.774 0.010 -0.431 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.175 -2.211 0.113 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.630 -0.983 1.369 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -1.955 -2.464 2.019 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.259 0.005 1.660 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.730 0.561 4.013 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.193 0.659 3.004 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -1.941 -0.741 4.073 1.00 0.00 H new ATOM 0 HD21 LEU A 658 1.063 -1.038 3.460 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.076 -2.405 3.497 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.911 -2.108 2.046 1.00 0.00 H new ATOM 358 N VAL A 659 -3.236 -2.951 -0.869 1.00 0.00 N ATOM 359 CA VAL A 659 -4.078 -4.033 -1.363 1.00 0.00 C ATOM 360 C VAL A 659 -3.458 -4.697 -2.587 1.00 0.00 C ATOM 361 O VAL A 659 -3.566 -5.910 -2.771 1.00 0.00 O ATOM 362 CB VAL A 659 -5.487 -3.526 -1.727 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.354 -4.672 -2.227 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.131 -2.842 -0.531 1.00 0.00 C ATOM 0 H VAL A 659 -3.670 -2.029 -0.906 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.159 -4.764 -0.558 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.396 -2.794 -2.530 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.345 -4.295 -2.479 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.898 -5.114 -3.113 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.441 -5.429 -1.448 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.125 -2.490 -0.805 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.211 -3.550 0.294 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.518 -1.995 -0.223 1.00 0.00 H new ATOM 374 N VAL A 660 -2.806 -3.895 -3.423 1.00 0.00 N ATOM 375 CA VAL A 660 -2.166 -4.405 -4.629 1.00 0.00 C ATOM 376 C VAL A 660 -1.010 -5.338 -4.286 1.00 0.00 C ATOM 377 O VAL A 660 -0.862 -6.405 -4.882 1.00 0.00 O ATOM 378 CB VAL A 660 -1.640 -3.258 -5.513 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.832 -3.809 -6.678 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.792 -2.399 -6.012 1.00 0.00 C ATOM 0 H VAL A 660 -2.707 -2.889 -3.287 1.00 0.00 H new ATOM 0 HA VAL A 660 -2.926 -4.960 -5.180 1.00 0.00 H new ATOM 0 HB VAL A 660 -0.983 -2.630 -4.911 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.469 -2.984 -7.291 1.00 0.00 H new ATOM 0 HG12 VAL A 660 0.016 -4.378 -6.296 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.463 -4.460 -7.283 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.402 -1.594 -6.635 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.476 -3.013 -6.598 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.324 -1.974 -5.161 1.00 0.00 H new ATOM 390 N ALA A 661 -0.193 -4.929 -3.321 1.00 0.00 N ATOM 391 CA ALA A 661 0.948 -5.729 -2.896 1.00 0.00 C ATOM 392 C ALA A 661 0.499 -7.081 -2.353 1.00 0.00 C ATOM 393 O ALA A 661 1.071 -8.119 -2.689 1.00 0.00 O ATOM 394 CB ALA A 661 1.757 -4.980 -1.848 1.00 0.00 C ATOM 0 H ALA A 661 -0.301 -4.048 -2.819 1.00 0.00 H new ATOM 0 HA ALA A 661 1.579 -5.908 -3.767 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.606 -5.590 -1.540 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.118 -4.042 -2.269 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.127 -4.771 -0.983 1.00 0.00 H new ATOM 400 N LEU A 662 -0.529 -7.063 -1.511 1.00 0.00 N ATOM 401 CA LEU A 662 -1.055 -8.289 -0.920 1.00 0.00 C ATOM 402 C LEU A 662 -1.482 -9.275 -2.002 1.00 0.00 C ATOM 403 O LEU A 662 -1.081 -10.438 -1.990 1.00 0.00 O ATOM 404 CB LEU A 662 -2.241 -7.970 -0.008 1.00 0.00 C ATOM 405 CG LEU A 662 -1.894 -7.446 1.386 1.00 0.00 C ATOM 406 CD1 LEU A 662 -3.081 -6.714 1.993 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.450 -8.587 2.290 1.00 0.00 C ATOM 0 H LEU A 662 -1.014 -6.214 -1.222 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.262 -8.748 -0.329 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.868 -7.231 -0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -2.841 -8.873 0.104 1.00 0.00 H new ATOM 0 HG LEU A 662 -1.068 -6.741 1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.815 -6.349 2.985 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.353 -5.872 1.357 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.927 -7.396 2.073 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.207 -8.195 3.278 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.255 -9.317 2.377 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.569 -9.067 1.864 1.00 0.00 H new ATOM 419 N GLY A 663 -2.298 -8.802 -2.939 1.00 0.00 N ATOM 420 CA GLY A 663 -2.764 -9.655 -4.017 1.00 0.00 C ATOM 421 C GLY A 663 -1.624 -10.270 -4.804 1.00 0.00 C ATOM 422 O GLY A 663 -1.593 -11.482 -5.020 1.00 0.00 O ATOM 0 H GLY A 663 -2.645 -7.843 -2.971 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.387 -10.449 -3.605 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.394 -9.073 -4.690 1.00 0.00 H new ATOM 426 N ILE A 664 -0.686 -9.433 -5.235 1.00 0.00 N ATOM 427 CA ILE A 664 0.461 -9.902 -6.003 1.00 0.00 C ATOM 428 C ILE A 664 1.235 -10.971 -5.239 1.00 0.00 C ATOM 429 O ILE A 664 1.625 -11.992 -5.802 1.00 0.00 O ATOM 430 CB ILE A 664 1.415 -8.745 -6.353 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.688 -7.692 -7.192 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.635 -9.271 -7.095 1.00 0.00 C ATOM 433 CD1 ILE A 664 1.377 -6.345 -7.201 1.00 0.00 C ATOM 0 H ILE A 664 -0.698 -8.427 -5.066 1.00 0.00 H new ATOM 0 HA ILE A 664 0.069 -10.331 -6.925 1.00 0.00 H new ATOM 0 HB ILE A 664 1.750 -8.277 -5.427 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.600 -8.053 -8.217 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.325 -7.570 -6.809 1.00 0.00 H new ATOM 0 HG21 ILE A 664 3.300 -8.442 -7.336 1.00 0.00 H new ATOM 0 HG22 ILE A 664 3.162 -9.988 -6.466 1.00 0.00 H new ATOM 0 HG23 ILE A 664 2.318 -9.761 -8.016 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.806 -5.648 -7.815 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.441 -5.962 -6.182 1.00 0.00 H new ATOM 0 HD13 ILE A 664 2.381 -6.453 -7.612 1.00 0.00 H new ATOM 445 N GLY A 665 1.453 -10.728 -3.950 1.00 0.00 N ATOM 446 CA GLY A 665 2.178 -11.679 -3.128 1.00 0.00 C ATOM 447 C GLY A 665 1.547 -13.057 -3.142 1.00 0.00 C ATOM 448 O GLY A 665 2.225 -14.057 -3.382 1.00 0.00 O ATOM 0 H GLY A 665 1.140 -9.889 -3.461 1.00 0.00 H new ATOM 0 HA2 GLY A 665 3.207 -11.750 -3.482 1.00 0.00 H new ATOM 0 HA3 GLY A 665 2.218 -11.312 -2.103 1.00 0.00 H new ATOM 452 N LEU A 666 0.245 -13.113 -2.883 1.00 0.00 N ATOM 453 CA LEU A 666 -0.478 -14.379 -2.865 1.00 0.00 C ATOM 454 C LEU A 666 -0.588 -14.963 -4.270 1.00 0.00 C ATOM 455 O LEU A 666 -0.559 -16.180 -4.452 1.00 0.00 O ATOM 456 CB LEU A 666 -1.874 -14.184 -2.271 1.00 0.00 C ATOM 457 CG LEU A 666 -1.939 -13.430 -0.942 1.00 0.00 C ATOM 458 CD1 LEU A 666 -3.344 -13.489 -0.363 1.00 0.00 C ATOM 459 CD2 LEU A 666 -0.929 -14.000 0.044 1.00 0.00 C ATOM 0 H LEU A 666 -0.331 -12.296 -2.683 1.00 0.00 H new ATOM 0 HA LEU A 666 0.080 -15.079 -2.243 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -2.485 -13.650 -2.999 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -2.328 -15.165 -2.132 1.00 0.00 H new ATOM 0 HG LEU A 666 -1.688 -12.385 -1.126 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -3.371 -12.947 0.582 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.045 -13.034 -1.062 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -3.624 -14.529 -0.194 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -0.989 -13.452 0.984 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -1.149 -15.052 0.223 1.00 0.00 H new ATOM 0 HD23 LEU A 666 0.076 -13.905 -0.368 1.00 0.00 H new ATOM 932 N VAL B 651 7.762 8.885 -0.669 1.00 0.00 N ATOM 933 CA VAL B 651 8.335 7.766 -1.408 1.00 0.00 C ATOM 934 C VAL B 651 8.796 6.662 -0.464 1.00 0.00 C ATOM 935 O VAL B 651 8.508 5.485 -0.680 1.00 0.00 O ATOM 936 CB VAL B 651 9.527 8.217 -2.274 1.00 0.00 C ATOM 937 CG1 VAL B 651 10.134 7.030 -3.006 1.00 0.00 C ATOM 938 CG2 VAL B 651 9.095 9.295 -3.255 1.00 0.00 C ATOM 0 HA VAL B 651 7.549 7.380 -2.057 1.00 0.00 H new ATOM 0 HB VAL B 651 10.290 8.639 -1.620 1.00 0.00 H new ATOM 0 HG11 VAL B 651 10.974 7.368 -3.613 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.482 6.295 -2.281 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.381 6.576 -3.650 1.00 0.00 H new ATOM 0 HG21 VAL B 651 9.950 9.602 -3.858 1.00 0.00 H new ATOM 0 HG22 VAL B 651 8.313 8.903 -3.906 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.712 10.155 -2.705 1.00 0.00 H new ATOM 948 N GLY B 652 9.513 7.050 0.587 1.00 0.00 N ATOM 949 CA GLY B 652 10.002 6.081 1.550 1.00 0.00 C ATOM 950 C GLY B 652 8.879 5.325 2.233 1.00 0.00 C ATOM 951 O GLY B 652 8.976 4.117 2.449 1.00 0.00 O ATOM 0 H GLY B 652 9.764 8.018 0.788 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.659 5.372 1.046 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.602 6.592 2.303 1.00 0.00 H new ATOM 955 N ALA B 653 7.811 6.037 2.575 1.00 0.00 N ATOM 956 CA ALA B 653 6.665 5.426 3.238 1.00 0.00 C ATOM 957 C ALA B 653 5.876 4.550 2.271 1.00 0.00 C ATOM 958 O ALA B 653 5.507 3.421 2.601 1.00 0.00 O ATOM 959 CB ALA B 653 5.766 6.499 3.834 1.00 0.00 C ATOM 0 H ALA B 653 7.715 7.038 2.404 1.00 0.00 H new ATOM 0 HA ALA B 653 7.037 4.792 4.042 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.915 6.028 4.326 1.00 0.00 H new ATOM 0 HB2 ALA B 653 6.329 7.082 4.563 1.00 0.00 H new ATOM 0 HB3 ALA B 653 5.409 7.156 3.041 1.00 0.00 H new ATOM 965 N LEU B 654 5.619 5.074 1.078 1.00 0.00 N ATOM 966 CA LEU B 654 4.873 4.339 0.063 1.00 0.00 C ATOM 967 C LEU B 654 5.539 3.001 -0.240 1.00 0.00 C ATOM 968 O LEU B 654 4.878 1.962 -0.282 1.00 0.00 O ATOM 969 CB LEU B 654 4.762 5.169 -1.217 1.00 0.00 C ATOM 970 CG LEU B 654 3.824 6.375 -1.157 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.220 7.412 -2.196 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.380 5.938 -1.359 1.00 0.00 C ATOM 0 H LEU B 654 5.917 6.006 0.790 1.00 0.00 H new ATOM 0 HA LEU B 654 3.873 4.146 0.451 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.758 5.522 -1.485 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.429 4.515 -2.022 1.00 0.00 H new ATOM 0 HG LEU B 654 3.910 6.829 -0.170 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.541 8.263 -2.138 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.239 7.748 -2.005 1.00 0.00 H new ATOM 0 HD13 LEU B 654 4.164 6.970 -3.191 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.726 6.809 -1.313 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.278 5.458 -2.332 1.00 0.00 H new ATOM 0 HD23 LEU B 654 2.100 5.233 -0.576 1.00 0.00 H new ATOM 984 N LEU B 655 6.850 3.033 -0.449 1.00 0.00 N ATOM 985 CA LEU B 655 7.607 1.822 -0.746 1.00 0.00 C ATOM 986 C LEU B 655 7.551 0.844 0.423 1.00 0.00 C ATOM 987 O LEU B 655 7.312 -0.350 0.237 1.00 0.00 O ATOM 988 CB LEU B 655 9.062 2.171 -1.064 1.00 0.00 C ATOM 989 CG LEU B 655 9.308 2.862 -2.406 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.782 3.200 -2.569 1.00 0.00 C ATOM 991 CD2 LEU B 655 8.830 1.985 -3.553 1.00 0.00 C ATOM 0 H LEU B 655 7.411 3.884 -0.418 1.00 0.00 H new ATOM 0 HA LEU B 655 7.155 1.346 -1.616 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.442 2.815 -0.271 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.649 1.253 -1.038 1.00 0.00 H new ATOM 0 HG LEU B 655 8.739 3.791 -2.425 1.00 0.00 H new ATOM 0 HD11 LEU B 655 10.939 3.691 -3.529 1.00 0.00 H new ATOM 0 HD12 LEU B 655 11.093 3.867 -1.765 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.372 2.284 -2.529 1.00 0.00 H new ATOM 0 HD21 LEU B 655 9.013 2.493 -4.500 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.371 1.039 -3.538 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.762 1.794 -3.444 1.00 0.00 H new ATOM 1003 N LEU B 656 7.771 1.358 1.629 1.00 0.00 N ATOM 1004 CA LEU B 656 7.743 0.530 2.830 1.00 0.00 C ATOM 1005 C LEU B 656 6.362 -0.085 3.035 1.00 0.00 C ATOM 1006 O LEU B 656 6.240 -1.236 3.457 1.00 0.00 O ATOM 1007 CB LEU B 656 8.131 1.361 4.054 1.00 0.00 C ATOM 1008 CG LEU B 656 9.626 1.616 4.246 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.858 2.610 5.373 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.358 0.311 4.525 1.00 0.00 C ATOM 0 H LEU B 656 7.971 2.343 1.801 1.00 0.00 H new ATOM 0 HA LEU B 656 8.464 -0.277 2.703 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.624 2.324 3.990 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.751 0.859 4.944 1.00 0.00 H new ATOM 0 HG LEU B 656 10.023 2.043 3.325 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.928 2.779 5.495 1.00 0.00 H new ATOM 0 HD12 LEU B 656 9.367 3.553 5.133 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.446 2.212 6.300 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.421 0.512 4.659 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.958 -0.144 5.431 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.220 -0.370 3.685 1.00 0.00 H new ATOM 1022 N LEU B 657 5.325 0.688 2.733 1.00 0.00 N ATOM 1023 CA LEU B 657 3.952 0.218 2.882 1.00 0.00 C ATOM 1024 C LEU B 657 3.700 -1.011 2.015 1.00 0.00 C ATOM 1025 O LEU B 657 3.216 -2.036 2.498 1.00 0.00 O ATOM 1026 CB LEU B 657 2.969 1.329 2.510 1.00 0.00 C ATOM 1027 CG LEU B 657 2.709 2.384 3.587 1.00 0.00 C ATOM 1028 CD1 LEU B 657 1.769 3.459 3.064 1.00 0.00 C ATOM 1029 CD2 LEU B 657 2.138 1.736 4.840 1.00 0.00 C ATOM 0 H LEU B 657 5.408 1.643 2.384 1.00 0.00 H new ATOM 0 HA LEU B 657 3.800 -0.059 3.925 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.342 1.833 1.618 1.00 0.00 H new ATOM 0 HB3 LEU B 657 2.017 0.870 2.242 1.00 0.00 H new ATOM 0 HG LEU B 657 3.658 2.855 3.846 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.595 4.201 3.843 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.217 3.943 2.196 1.00 0.00 H new ATOM 0 HD13 LEU B 657 0.820 3.005 2.777 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.959 2.501 5.596 1.00 0.00 H new ATOM 0 HD22 LEU B 657 1.199 1.239 4.597 1.00 0.00 H new ATOM 0 HD23 LEU B 657 2.847 1.003 5.226 1.00 0.00 H new ATOM 1041 N LEU B 658 4.031 -0.903 0.733 1.00 0.00 N ATOM 1042 CA LEU B 658 3.843 -2.007 -0.202 1.00 0.00 C ATOM 1043 C LEU B 658 4.586 -3.253 0.270 1.00 0.00 C ATOM 1044 O LEU B 658 4.059 -4.364 0.206 1.00 0.00 O ATOM 1045 CB LEU B 658 4.328 -1.608 -1.597 1.00 0.00 C ATOM 1046 CG LEU B 658 3.363 -0.758 -2.425 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.108 -0.031 -3.533 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.254 -1.624 -3.005 1.00 0.00 C ATOM 0 H LEU B 658 4.431 -0.062 0.317 1.00 0.00 H new ATOM 0 HA LEU B 658 2.778 -2.236 -0.246 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.264 -1.060 -1.491 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.552 -2.517 -2.156 1.00 0.00 H new ATOM 0 HG LEU B 658 2.911 -0.013 -1.770 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.405 0.569 -4.111 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.866 0.619 -3.096 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.588 -0.759 -4.187 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.576 -1.003 -3.591 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.689 -2.391 -3.646 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.701 -2.099 -2.194 1.00 0.00 H new ATOM 1060 N VAL B 659 5.812 -3.060 0.746 1.00 0.00 N ATOM 1061 CA VAL B 659 6.626 -4.167 1.232 1.00 0.00 C ATOM 1062 C VAL B 659 5.988 -4.825 2.451 1.00 0.00 C ATOM 1063 O VAL B 659 6.061 -6.041 2.623 1.00 0.00 O ATOM 1064 CB VAL B 659 8.047 -3.700 1.600 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.907 -4.883 2.018 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.680 -2.955 0.434 1.00 0.00 C ATOM 0 H VAL B 659 6.263 -2.147 0.805 1.00 0.00 H new ATOM 0 HA VAL B 659 6.688 -4.893 0.421 1.00 0.00 H new ATOM 0 HB VAL B 659 7.979 -3.016 2.446 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.907 -4.533 2.274 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.460 -5.370 2.885 1.00 0.00 H new ATOM 0 HG13 VAL B 659 8.971 -5.595 1.195 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.684 -2.632 0.711 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.737 -3.615 -0.432 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.074 -2.084 0.187 1.00 0.00 H new ATOM 1076 N VAL B 660 5.362 -4.011 3.296 1.00 0.00 N ATOM 1077 CA VAL B 660 4.709 -4.514 4.499 1.00 0.00 C ATOM 1078 C VAL B 660 3.535 -5.421 4.148 1.00 0.00 C ATOM 1079 O VAL B 660 3.364 -6.488 4.739 1.00 0.00 O ATOM 1080 CB VAL B 660 4.205 -3.361 5.387 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.379 -3.900 6.545 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.374 -2.531 5.896 1.00 0.00 C ATOM 0 H VAL B 660 5.293 -3.001 3.170 1.00 0.00 H new ATOM 0 HA VAL B 660 5.455 -5.087 5.049 1.00 0.00 H new ATOM 0 HB VAL B 660 3.565 -2.715 4.786 1.00 0.00 H new ATOM 0 HG11 VAL B 660 3.032 -3.071 7.161 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.520 -4.447 6.156 1.00 0.00 H new ATOM 0 HG13 VAL B 660 3.992 -4.569 7.149 1.00 0.00 H new ATOM 0 HG21 VAL B 660 5.000 -1.721 6.522 1.00 0.00 H new ATOM 0 HG22 VAL B 660 6.041 -3.163 6.482 1.00 0.00 H new ATOM 0 HG23 VAL B 660 5.920 -2.114 5.050 1.00 0.00 H new ATOM 1092 N ALA B 661 2.728 -4.991 3.184 1.00 0.00 N ATOM 1093 CA ALA B 661 1.571 -5.766 2.753 1.00 0.00 C ATOM 1094 C ALA B 661 1.995 -7.119 2.193 1.00 0.00 C ATOM 1095 O ALA B 661 1.404 -8.150 2.519 1.00 0.00 O ATOM 1096 CB ALA B 661 0.773 -4.989 1.716 1.00 0.00 C ATOM 0 H ALA B 661 2.854 -4.110 2.686 1.00 0.00 H new ATOM 0 HA ALA B 661 0.939 -5.945 3.623 1.00 0.00 H new ATOM 0 HB1 ALA B 661 -0.088 -5.579 1.403 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.431 -4.049 2.150 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.404 -4.781 0.852 1.00 0.00 H new ATOM 1102 N LEU B 662 3.020 -7.110 1.349 1.00 0.00 N ATOM 1103 CA LEU B 662 3.523 -8.338 0.742 1.00 0.00 C ATOM 1104 C LEU B 662 3.925 -9.349 1.812 1.00 0.00 C ATOM 1105 O LEU B 662 3.501 -10.503 1.780 1.00 0.00 O ATOM 1106 CB LEU B 662 4.719 -8.031 -0.161 1.00 0.00 C ATOM 1107 CG LEU B 662 4.388 -7.485 -1.550 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.592 -6.771 -2.144 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.924 -8.606 -2.468 1.00 0.00 C ATOM 0 H LEU B 662 3.520 -6.266 1.069 1.00 0.00 H new ATOM 0 HA LEU B 662 2.724 -8.771 0.141 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.358 -7.309 0.348 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.302 -8.944 -0.281 1.00 0.00 H new ATOM 0 HG LEU B 662 3.576 -6.764 -1.451 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.337 -6.389 -3.133 1.00 0.00 H new ATOM 0 HD12 LEU B 662 5.879 -5.942 -1.497 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.424 -7.470 -2.228 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.693 -8.198 -3.452 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.714 -9.351 -2.560 1.00 0.00 H new ATOM 0 HD23 LEU B 662 3.032 -9.073 -2.050 1.00 0.00 H new