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 -166:sc= -0.0523 (180deg=-0.379) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -3.616 10.624 -2.197 1.00 0.00 N ATOM 214 CA MET A 650 -2.623 10.028 -1.311 1.00 0.00 C ATOM 215 C MET A 650 -3.240 8.908 -0.478 1.00 0.00 C ATOM 216 O MET A 650 -2.739 7.784 -0.464 1.00 0.00 O ATOM 217 CB MET A 650 -2.025 11.094 -0.390 1.00 0.00 C ATOM 218 CG MET A 650 -1.659 12.382 -1.110 1.00 0.00 C ATOM 219 SD MET A 650 -0.596 12.102 -2.539 1.00 0.00 S ATOM 220 CE MET A 650 0.810 11.308 -1.764 1.00 0.00 C ATOM 0 HA MET A 650 -1.830 9.604 -1.927 1.00 0.00 H new ATOM 0 HB2 MET A 650 -2.739 11.320 0.402 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.134 10.690 0.090 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.571 12.884 -1.433 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.155 13.052 -0.413 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.650 11.296 -2.459 1.00 0.00 H new ATOM 0 HE2 MET A 650 1.090 11.859 -0.866 1.00 0.00 H new ATOM 0 HE3 MET A 650 0.547 10.285 -1.495 1.00 0.00 H new ATOM 230 N VAL A 651 -4.330 9.223 0.215 1.00 0.00 N ATOM 231 CA VAL A 651 -5.015 8.244 1.049 1.00 0.00 C ATOM 232 C VAL A 651 -5.521 7.071 0.217 1.00 0.00 C ATOM 233 O VAL A 651 -5.387 5.913 0.611 1.00 0.00 O ATOM 234 CB VAL A 651 -6.202 8.877 1.798 1.00 0.00 C ATOM 235 CG1 VAL A 651 -6.841 7.867 2.739 1.00 0.00 C ATOM 236 CG2 VAL A 651 -5.753 10.116 2.558 1.00 0.00 C ATOM 0 H VAL A 651 -4.757 10.149 0.215 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.287 7.883 1.776 1.00 0.00 H new ATOM 0 HB VAL A 651 -6.951 9.179 1.066 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -7.678 8.333 3.259 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.201 7.012 2.166 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.103 7.531 3.467 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -6.605 10.550 3.081 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -4.985 9.841 3.281 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.347 10.846 1.857 1.00 0.00 H new ATOM 246 N GLY A 652 -6.103 7.379 -0.938 1.00 0.00 N ATOM 247 CA GLY A 652 -6.620 6.340 -1.809 1.00 0.00 C ATOM 248 C GLY A 652 -5.520 5.493 -2.418 1.00 0.00 C ATOM 249 O GLY A 652 -5.682 4.286 -2.596 1.00 0.00 O ATOM 0 H GLY A 652 -6.226 8.330 -1.286 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.296 5.699 -1.243 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.206 6.797 -2.606 1.00 0.00 H new ATOM 253 N ALA A 653 -4.397 6.127 -2.740 1.00 0.00 N ATOM 254 CA ALA A 653 -3.266 5.425 -3.333 1.00 0.00 C ATOM 255 C ALA A 653 -2.572 4.536 -2.306 1.00 0.00 C ATOM 256 O ALA A 653 -2.171 3.413 -2.612 1.00 0.00 O ATOM 257 CB ALA A 653 -2.279 6.419 -3.926 1.00 0.00 C ATOM 0 H ALA A 653 -4.247 7.126 -2.600 1.00 0.00 H new ATOM 0 HA ALA A 653 -3.645 4.786 -4.131 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -1.440 5.880 -4.365 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -2.775 7.009 -4.697 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -1.914 7.082 -3.141 1.00 0.00 H new ATOM 263 N LEU A 654 -2.434 5.046 -1.087 1.00 0.00 N ATOM 264 CA LEU A 654 -1.788 4.299 -0.014 1.00 0.00 C ATOM 265 C LEU A 654 -2.555 3.018 0.297 1.00 0.00 C ATOM 266 O LEU A 654 -1.971 1.937 0.385 1.00 0.00 O ATOM 267 CB LEU A 654 -1.683 5.162 1.245 1.00 0.00 C ATOM 268 CG LEU A 654 -0.733 6.357 1.162 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.122 7.420 2.177 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.706 5.910 1.380 1.00 0.00 C ATOM 0 H LEU A 654 -2.761 5.974 -0.817 1.00 0.00 H new ATOM 0 HA LEU A 654 -0.786 4.029 -0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -2.678 5.531 1.492 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.364 4.527 2.071 1.00 0.00 H new ATOM 0 HG LEU A 654 -0.811 6.790 0.165 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.435 8.263 2.103 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.137 7.761 1.975 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.073 6.999 3.181 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.369 6.773 1.318 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.799 5.451 2.364 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.982 5.185 0.614 1.00 0.00 H new ATOM 282 N LEU A 655 -3.868 3.146 0.459 1.00 0.00 N ATOM 283 CA LEU A 655 -4.717 1.998 0.758 1.00 0.00 C ATOM 284 C LEU A 655 -4.724 1.009 -0.404 1.00 0.00 C ATOM 285 O LEU A 655 -4.574 -0.197 -0.207 1.00 0.00 O ATOM 286 CB LEU A 655 -6.144 2.459 1.058 1.00 0.00 C ATOM 287 CG LEU A 655 -6.318 3.339 2.297 1.00 0.00 C ATOM 288 CD1 LEU A 655 -7.773 3.751 2.459 1.00 0.00 C ATOM 289 CD2 LEU A 655 -5.825 2.614 3.540 1.00 0.00 C ATOM 0 H LEU A 655 -4.367 4.033 0.388 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.311 1.496 1.636 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.517 3.007 0.193 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -6.773 1.576 1.172 1.00 0.00 H new ATOM 0 HG LEU A 655 -5.719 4.240 2.166 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -7.877 4.376 3.346 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -8.093 4.311 1.580 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.393 2.861 2.568 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -5.957 3.255 4.411 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.396 1.695 3.676 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -4.769 2.371 3.425 1.00 0.00 H new ATOM 301 N LEU A 656 -4.897 1.528 -1.614 1.00 0.00 N ATOM 302 CA LEU A 656 -4.921 0.691 -2.809 1.00 0.00 C ATOM 303 C LEU A 656 -3.587 -0.023 -3.001 1.00 0.00 C ATOM 304 O LEU A 656 -3.548 -1.210 -3.327 1.00 0.00 O ATOM 305 CB LEU A 656 -5.241 1.538 -4.042 1.00 0.00 C ATOM 306 CG LEU A 656 -6.705 1.941 -4.218 1.00 0.00 C ATOM 307 CD1 LEU A 656 -6.866 2.858 -5.421 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.584 0.708 -4.365 1.00 0.00 C ATOM 0 H LEU A 656 -5.023 2.524 -1.794 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.699 -0.061 -2.680 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.638 2.445 -4.001 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -4.928 0.986 -4.928 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.021 2.484 -3.328 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -7.915 3.134 -5.530 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.267 3.757 -5.276 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.532 2.341 -6.320 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.623 1.014 -4.489 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.267 0.137 -5.238 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.493 0.088 -3.473 1.00 0.00 H new ATOM 320 N LEU A 657 -2.497 0.706 -2.793 1.00 0.00 N ATOM 321 CA LEU A 657 -1.159 0.142 -2.941 1.00 0.00 C ATOM 322 C LEU A 657 -0.989 -1.091 -2.060 1.00 0.00 C ATOM 323 O LEU A 657 -0.589 -2.156 -2.534 1.00 0.00 O ATOM 324 CB LEU A 657 -0.101 1.188 -2.585 1.00 0.00 C ATOM 325 CG LEU A 657 0.237 2.200 -3.679 1.00 0.00 C ATOM 326 CD1 LEU A 657 0.895 3.434 -3.081 1.00 0.00 C ATOM 327 CD2 LEU A 657 1.140 1.568 -4.729 1.00 0.00 C ATOM 0 H LEU A 657 -2.512 1.689 -2.521 1.00 0.00 H new ATOM 0 HA LEU A 657 -1.029 -0.156 -3.981 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.441 1.734 -1.705 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.815 0.668 -2.303 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.691 2.507 -4.162 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.128 4.143 -3.875 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.215 3.899 -2.367 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.814 3.145 -2.571 1.00 0.00 H new ATOM 0 HD21 LEU A 657 1.371 2.303 -5.500 1.00 0.00 H new ATOM 0 HD22 LEU A 657 2.065 1.232 -4.259 1.00 0.00 H new ATOM 0 HD23 LEU A 657 0.632 0.716 -5.180 1.00 0.00 H new ATOM 339 N LEU A 658 -1.296 -0.942 -0.776 1.00 0.00 N ATOM 340 CA LEU A 658 -1.179 -2.045 0.172 1.00 0.00 C ATOM 341 C LEU A 658 -1.992 -3.250 -0.291 1.00 0.00 C ATOM 342 O LEU A 658 -1.513 -4.383 -0.263 1.00 0.00 O ATOM 343 CB LEU A 658 -1.647 -1.603 1.559 1.00 0.00 C ATOM 344 CG LEU A 658 -0.633 -0.816 2.390 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.335 -0.030 3.486 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.409 -1.752 2.986 1.00 0.00 C ATOM 0 H LEU A 658 -1.628 -0.068 -0.367 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.130 -2.336 0.225 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.542 -0.992 1.441 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -1.938 -2.490 2.122 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.125 -0.109 1.734 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.597 0.523 4.067 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.042 0.668 3.037 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -1.870 -0.717 4.141 1.00 0.00 H new ATOM 0 HD21 LEU A 658 1.123 -1.175 3.574 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.083 -2.483 3.628 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.935 -2.269 2.184 1.00 0.00 H new ATOM 358 N VAL A 659 -3.225 -2.996 -0.721 1.00 0.00 N ATOM 359 CA VAL A 659 -4.103 -4.059 -1.193 1.00 0.00 C ATOM 360 C VAL A 659 -3.543 -4.717 -2.449 1.00 0.00 C ATOM 361 O VAL A 659 -3.676 -5.926 -2.641 1.00 0.00 O ATOM 362 CB VAL A 659 -5.517 -3.526 -1.493 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.436 -4.660 -1.922 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.081 -2.801 -0.281 1.00 0.00 C ATOM 0 H VAL A 659 -3.637 -2.063 -0.752 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.163 -4.799 -0.395 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.451 -2.814 -2.315 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.430 -4.264 -2.130 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -6.038 -5.131 -2.821 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.499 -5.399 -1.123 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.080 -2.431 -0.511 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.134 -3.489 0.563 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.434 -1.962 -0.025 1.00 0.00 H new ATOM 374 N VAL A 660 -2.915 -3.914 -3.302 1.00 0.00 N ATOM 375 CA VAL A 660 -2.333 -4.419 -4.540 1.00 0.00 C ATOM 376 C VAL A 660 -1.171 -5.364 -4.255 1.00 0.00 C ATOM 377 O VAL A 660 -1.067 -6.434 -4.854 1.00 0.00 O ATOM 378 CB VAL A 660 -1.837 -3.269 -5.436 1.00 0.00 C ATOM 379 CG1 VAL A 660 -1.060 -3.815 -6.625 1.00 0.00 C ATOM 380 CG2 VAL A 660 -3.005 -2.413 -5.900 1.00 0.00 C ATOM 0 H VAL A 660 -2.796 -2.911 -3.158 1.00 0.00 H new ATOM 0 HA VAL A 660 -3.120 -4.963 -5.062 1.00 0.00 H new ATOM 0 HB VAL A 660 -1.165 -2.640 -4.851 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.718 -2.988 -7.247 1.00 0.00 H new ATOM 0 HG12 VAL A 660 -0.200 -4.381 -6.268 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.706 -4.468 -7.213 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.636 -1.605 -6.532 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.704 -3.028 -6.468 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.514 -1.992 -5.033 1.00 0.00 H new ATOM 390 N ALA A 661 -0.300 -4.961 -3.336 1.00 0.00 N ATOM 391 CA ALA A 661 0.854 -5.774 -2.969 1.00 0.00 C ATOM 392 C ALA A 661 0.419 -7.130 -2.425 1.00 0.00 C ATOM 393 O ALA A 661 0.936 -8.170 -2.836 1.00 0.00 O ATOM 394 CB ALA A 661 1.710 -5.043 -1.946 1.00 0.00 C ATOM 0 H ALA A 661 -0.371 -4.077 -2.832 1.00 0.00 H new ATOM 0 HA ALA A 661 1.447 -5.945 -3.867 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.568 -5.661 -1.681 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.059 -4.101 -2.370 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.118 -4.842 -1.053 1.00 0.00 H new ATOM 400 N LEU A 662 -0.533 -7.114 -1.499 1.00 0.00 N ATOM 401 CA LEU A 662 -1.037 -8.344 -0.898 1.00 0.00 C ATOM 402 C LEU A 662 -1.536 -9.308 -1.968 1.00 0.00 C ATOM 403 O LEU A 662 -1.159 -10.480 -1.988 1.00 0.00 O ATOM 404 CB LEU A 662 -2.165 -8.029 0.087 1.00 0.00 C ATOM 405 CG LEU A 662 -1.732 -7.546 1.471 1.00 0.00 C ATOM 406 CD1 LEU A 662 -2.875 -6.821 2.166 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.248 -8.715 2.316 1.00 0.00 C ATOM 0 H LEU A 662 -0.972 -6.263 -1.148 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.216 -8.820 -0.361 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.806 -7.268 -0.357 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -2.773 -8.925 0.211 1.00 0.00 H new ATOM 0 HG LEU A 662 -0.906 -6.845 1.348 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.548 -6.485 3.150 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.176 -5.960 1.569 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.721 -7.499 2.277 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -0.944 -8.353 3.298 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.054 -9.440 2.430 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.399 -9.191 1.826 1.00 0.00 H new ATOM 419 N GLY A 663 -2.385 -8.807 -2.861 1.00 0.00 N ATOM 420 CA GLY A 663 -2.920 -9.637 -3.924 1.00 0.00 C ATOM 421 C GLY A 663 -1.834 -10.220 -4.807 1.00 0.00 C ATOM 422 O GLY A 663 -1.772 -11.433 -5.007 1.00 0.00 O ATOM 0 H GLY A 663 -2.712 -7.841 -2.867 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.504 -10.448 -3.489 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.602 -9.045 -4.535 1.00 0.00 H new ATOM 426 N ILE A 664 -0.978 -9.353 -5.338 1.00 0.00 N ATOM 427 CA ILE A 664 0.110 -9.789 -6.205 1.00 0.00 C ATOM 428 C ILE A 664 0.966 -10.851 -5.522 1.00 0.00 C ATOM 429 O ILE A 664 1.361 -11.837 -6.142 1.00 0.00 O ATOM 430 CB ILE A 664 1.009 -8.609 -6.616 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.197 -7.566 -7.387 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.180 -9.101 -7.454 1.00 0.00 C ATOM 433 CD1 ILE A 664 0.881 -6.220 -7.486 1.00 0.00 C ATOM 0 H ILE A 664 -1.017 -8.346 -5.183 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.349 -10.214 -7.097 1.00 0.00 H new ATOM 0 HB ILE A 664 1.404 -8.141 -5.714 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.001 -7.940 -8.392 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.770 -7.438 -6.901 1.00 0.00 H new ATOM 0 HG21 ILE A 664 2.806 -8.255 -7.737 1.00 0.00 H new ATOM 0 HG22 ILE A 664 2.770 -9.811 -6.874 1.00 0.00 H new ATOM 0 HG23 ILE A 664 1.804 -9.590 -8.353 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.248 -5.531 -8.045 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.052 -5.824 -6.485 1.00 0.00 H new ATOM 0 HD13 ILE A 664 1.836 -6.334 -7.999 1.00 0.00 H new ATOM 445 N GLY A 665 1.246 -10.643 -4.239 1.00 0.00 N ATOM 446 CA GLY A 665 2.051 -11.591 -3.492 1.00 0.00 C ATOM 447 C GLY A 665 1.452 -12.984 -3.488 1.00 0.00 C ATOM 448 O GLY A 665 2.128 -13.959 -3.817 1.00 0.00 O ATOM 0 H GLY A 665 0.929 -9.835 -3.704 1.00 0.00 H new ATOM 0 HA2 GLY A 665 3.052 -11.631 -3.921 1.00 0.00 H new ATOM 0 HA3 GLY A 665 2.158 -11.242 -2.465 1.00 0.00 H new ATOM 452 N LEU A 666 0.182 -13.078 -3.113 1.00 0.00 N ATOM 453 CA LEU A 666 -0.509 -14.362 -3.065 1.00 0.00 C ATOM 454 C LEU A 666 -0.655 -14.954 -4.464 1.00 0.00 C ATOM 455 O LEU A 666 -0.602 -16.171 -4.643 1.00 0.00 O ATOM 456 CB LEU A 666 -1.887 -14.199 -2.422 1.00 0.00 C ATOM 457 CG LEU A 666 -1.909 -13.541 -1.042 1.00 0.00 C ATOM 458 CD1 LEU A 666 -3.293 -13.651 -0.421 1.00 0.00 C ATOM 459 CD2 LEU A 666 -0.864 -14.171 -0.133 1.00 0.00 C ATOM 0 H LEU A 666 -0.391 -12.280 -2.837 1.00 0.00 H new ATOM 0 HA LEU A 666 0.088 -15.045 -2.461 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -2.512 -13.610 -3.093 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -2.347 -15.184 -2.340 1.00 0.00 H new ATOM 0 HG LEU A 666 -1.668 -12.485 -1.161 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -3.290 -13.177 0.561 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.020 -13.153 -1.062 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -3.562 -14.702 -0.316 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -0.895 -13.690 0.845 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -1.073 -15.235 -0.021 1.00 0.00 H new ATOM 0 HD23 LEU A 666 0.126 -14.040 -0.571 1.00 0.00 H new ATOM 932 N VAL B 651 7.245 9.081 -0.328 1.00 0.00 N ATOM 933 CA VAL B 651 7.903 8.076 -1.154 1.00 0.00 C ATOM 934 C VAL B 651 8.371 6.894 -0.313 1.00 0.00 C ATOM 935 O VAL B 651 8.222 5.739 -0.709 1.00 0.00 O ATOM 936 CB VAL B 651 9.111 8.669 -1.904 1.00 0.00 C ATOM 937 CG1 VAL B 651 9.730 7.629 -2.825 1.00 0.00 C ATOM 938 CG2 VAL B 651 8.697 9.906 -2.686 1.00 0.00 C ATOM 0 HA VAL B 651 7.167 7.732 -1.881 1.00 0.00 H new ATOM 0 HB VAL B 651 9.862 8.965 -1.172 1.00 0.00 H new ATOM 0 HG11 VAL B 651 10.582 8.066 -3.346 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.064 6.775 -2.236 1.00 0.00 H new ATOM 0 HG13 VAL B 651 8.988 7.300 -3.553 1.00 0.00 H new ATOM 0 HG21 VAL B 651 9.562 10.312 -3.210 1.00 0.00 H new ATOM 0 HG22 VAL B 651 7.928 9.638 -3.410 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.304 10.656 -1.999 1.00 0.00 H new ATOM 948 N GLY B 652 8.938 7.191 0.853 1.00 0.00 N ATOM 949 CA GLY B 652 9.419 6.142 1.732 1.00 0.00 C ATOM 950 C GLY B 652 8.291 5.327 2.334 1.00 0.00 C ATOM 951 O GLY B 652 8.419 4.117 2.513 1.00 0.00 O ATOM 0 H GLY B 652 9.072 8.139 1.204 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.083 5.481 1.175 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.010 6.586 2.533 1.00 0.00 H new ATOM 955 N ALA B 653 7.185 5.993 2.649 1.00 0.00 N ATOM 956 CA ALA B 653 6.030 5.322 3.233 1.00 0.00 C ATOM 957 C ALA B 653 5.323 4.449 2.203 1.00 0.00 C ATOM 958 O ALA B 653 4.898 3.333 2.507 1.00 0.00 O ATOM 959 CB ALA B 653 5.064 6.345 3.814 1.00 0.00 C ATOM 0 H ALA B 653 7.064 6.996 2.510 1.00 0.00 H new ATOM 0 HA ALA B 653 6.384 4.675 4.036 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.206 5.830 4.247 1.00 0.00 H new ATOM 0 HB2 ALA B 653 5.569 6.923 4.588 1.00 0.00 H new ATOM 0 HB3 ALA B 653 4.725 7.015 3.024 1.00 0.00 H new ATOM 965 N LEU B 654 5.198 4.963 0.984 1.00 0.00 N ATOM 966 CA LEU B 654 4.541 4.229 -0.092 1.00 0.00 C ATOM 967 C LEU B 654 5.283 2.933 -0.400 1.00 0.00 C ATOM 968 O LEU B 654 4.678 1.863 -0.484 1.00 0.00 O ATOM 969 CB LEU B 654 4.459 5.095 -1.350 1.00 0.00 C ATOM 970 CG LEU B 654 3.542 6.316 -1.266 1.00 0.00 C ATOM 971 CD1 LEU B 654 3.959 7.368 -2.283 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.091 5.909 -1.482 1.00 0.00 C ATOM 0 H LEU B 654 5.543 5.885 0.716 1.00 0.00 H new ATOM 0 HA LEU B 654 3.532 3.978 0.236 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.464 5.437 -1.598 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.122 4.469 -2.176 1.00 0.00 H new ATOM 0 HG LEU B 654 3.633 6.747 -0.269 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.295 8.229 -2.209 1.00 0.00 H new ATOM 0 HD12 LEU B 654 4.984 7.681 -2.083 1.00 0.00 H new ATOM 0 HD13 LEU B 654 3.897 6.948 -3.287 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.453 6.790 -1.419 1.00 0.00 H new ATOM 0 HD22 LEU B 654 1.984 5.453 -2.466 1.00 0.00 H new ATOM 0 HD23 LEU B 654 1.796 5.192 -0.716 1.00 0.00 H new ATOM 984 N LEU B 655 6.597 3.035 -0.566 1.00 0.00 N ATOM 985 CA LEU B 655 7.424 1.871 -0.863 1.00 0.00 C ATOM 986 C LEU B 655 7.408 0.882 0.298 1.00 0.00 C ATOM 987 O LEU B 655 7.228 -0.321 0.101 1.00 0.00 O ATOM 988 CB LEU B 655 8.861 2.303 -1.160 1.00 0.00 C ATOM 989 CG LEU B 655 9.090 2.993 -2.505 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.443 3.687 -2.525 1.00 0.00 C ATOM 991 CD2 LEU B 655 8.986 1.990 -3.644 1.00 0.00 C ATOM 0 H LEU B 655 7.113 3.912 -0.500 1.00 0.00 H new ATOM 0 HA LEU B 655 7.011 1.378 -1.743 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.187 2.977 -0.368 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.501 1.422 -1.113 1.00 0.00 H new ATOM 0 HG LEU B 655 8.315 3.748 -2.641 1.00 0.00 H new ATOM 0 HD11 LEU B 655 10.589 4.173 -3.490 1.00 0.00 H new ATOM 0 HD12 LEU B 655 10.480 4.435 -1.733 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.232 2.951 -2.366 1.00 0.00 H new ATOM 0 HD21 LEU B 655 9.152 2.499 -4.593 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.738 1.212 -3.513 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.994 1.539 -3.642 1.00 0.00 H new ATOM 1003 N LEU B 656 7.596 1.395 1.509 1.00 0.00 N ATOM 1004 CA LEU B 656 7.601 0.558 2.703 1.00 0.00 C ATOM 1005 C LEU B 656 6.253 -0.131 2.891 1.00 0.00 C ATOM 1006 O LEU B 656 6.190 -1.320 3.208 1.00 0.00 O ATOM 1007 CB LEU B 656 7.934 1.398 3.938 1.00 0.00 C ATOM 1008 CG LEU B 656 9.411 1.739 4.139 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.596 2.593 5.384 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.243 0.468 4.234 1.00 0.00 C ATOM 0 H LEU B 656 7.747 2.387 1.690 1.00 0.00 H new ATOM 0 HA LEU B 656 8.365 -0.209 2.576 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.371 2.330 3.882 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.581 0.865 4.821 1.00 0.00 H new ATOM 0 HG LEU B 656 9.754 2.311 3.276 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.653 2.826 5.512 1.00 0.00 H new ATOM 0 HD12 LEU B 656 9.030 3.519 5.278 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.237 2.047 6.256 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.292 0.729 4.377 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.900 -0.129 5.079 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.135 -0.107 3.315 1.00 0.00 H new ATOM 1022 N LEU B 657 5.177 0.622 2.692 1.00 0.00 N ATOM 1023 CA LEU B 657 3.829 0.083 2.836 1.00 0.00 C ATOM 1024 C LEU B 657 3.636 -1.146 1.954 1.00 0.00 C ATOM 1025 O LEU B 657 3.215 -2.202 2.427 1.00 0.00 O ATOM 1026 CB LEU B 657 2.792 1.150 2.479 1.00 0.00 C ATOM 1027 CG LEU B 657 2.471 2.168 3.574 1.00 0.00 C ATOM 1028 CD1 LEU B 657 1.810 3.401 2.979 1.00 0.00 C ATOM 1029 CD2 LEU B 657 1.580 1.543 4.638 1.00 0.00 C ATOM 0 H LEU B 657 5.211 1.607 2.431 1.00 0.00 H new ATOM 0 HA LEU B 657 3.692 -0.215 3.876 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.144 1.691 1.600 1.00 0.00 H new ATOM 0 HB3 LEU B 657 1.867 0.648 2.195 1.00 0.00 H new ATOM 0 HG LEU B 657 3.405 2.474 4.045 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.589 4.114 3.773 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.483 3.861 2.255 1.00 0.00 H new ATOM 0 HD13 LEU B 657 0.884 3.113 2.482 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.362 2.282 5.409 1.00 0.00 H new ATOM 0 HD22 LEU B 657 0.648 1.208 4.182 1.00 0.00 H new ATOM 0 HD23 LEU B 657 2.091 0.691 5.086 1.00 0.00 H new ATOM 1041 N LEU B 658 3.948 -1.002 0.671 1.00 0.00 N ATOM 1042 CA LEU B 658 3.811 -2.101 -0.278 1.00 0.00 C ATOM 1043 C LEU B 658 4.602 -3.321 0.185 1.00 0.00 C ATOM 1044 O LEU B 658 4.107 -4.447 0.142 1.00 0.00 O ATOM 1045 CB LEU B 658 4.288 -1.666 -1.665 1.00 0.00 C ATOM 1046 CG LEU B 658 3.289 -0.859 -2.495 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.007 -0.086 -3.590 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.230 -1.775 -3.093 1.00 0.00 C ATOM 0 H LEU B 658 4.298 -0.135 0.264 1.00 0.00 H new ATOM 0 HA LEU B 658 2.757 -2.373 -0.332 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.194 -1.072 -1.546 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.562 -2.557 -2.229 1.00 0.00 H new ATOM 0 HG LEU B 658 2.794 -0.144 -1.838 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.280 0.482 -4.170 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.727 0.598 -3.140 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.529 -0.783 -4.245 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.527 -1.184 -3.680 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.709 -2.514 -3.736 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.695 -2.284 -2.292 1.00 0.00 H new ATOM 1060 N VAL B 659 5.833 -3.089 0.628 1.00 0.00 N ATOM 1061 CA VAL B 659 6.692 -4.168 1.102 1.00 0.00 C ATOM 1062 C VAL B 659 6.116 -4.818 2.355 1.00 0.00 C ATOM 1063 O VAL B 659 6.225 -6.029 2.545 1.00 0.00 O ATOM 1064 CB VAL B 659 8.114 -3.661 1.407 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.994 -4.801 1.895 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.718 -2.999 0.177 1.00 0.00 C ATOM 0 H VAL B 659 6.258 -2.163 0.669 1.00 0.00 H new ATOM 0 HA VAL B 659 6.742 -4.907 0.303 1.00 0.00 H new ATOM 0 HB VAL B 659 8.053 -2.916 2.200 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.995 -4.424 2.105 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.568 -5.226 2.804 1.00 0.00 H new ATOM 0 HG13 VAL B 659 9.051 -5.571 1.126 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.723 -2.646 0.410 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.767 -3.721 -0.638 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.098 -2.154 -0.123 1.00 0.00 H new ATOM 1076 N VAL B 660 5.503 -4.004 3.209 1.00 0.00 N ATOM 1077 CA VAL B 660 4.908 -4.500 4.444 1.00 0.00 C ATOM 1078 C VAL B 660 3.726 -5.418 4.155 1.00 0.00 C ATOM 1079 O VAL B 660 3.586 -6.478 4.764 1.00 0.00 O ATOM 1080 CB VAL B 660 4.437 -3.342 5.344 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.668 -3.876 6.543 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.622 -2.500 5.792 1.00 0.00 C ATOM 0 H VAL B 660 5.406 -2.998 3.068 1.00 0.00 H new ATOM 0 HA VAL B 660 5.682 -5.063 4.965 1.00 0.00 H new ATOM 0 HB VAL B 660 3.766 -2.706 4.767 1.00 0.00 H new ATOM 0 HG11 VAL B 660 3.343 -3.043 7.167 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.796 -4.432 6.198 1.00 0.00 H new ATOM 0 HG13 VAL B 660 4.312 -4.535 7.124 1.00 0.00 H new ATOM 0 HG21 VAL B 660 5.271 -1.687 6.427 1.00 0.00 H new ATOM 0 HG22 VAL B 660 6.320 -3.123 6.352 1.00 0.00 H new ATOM 0 HG23 VAL B 660 6.126 -2.087 4.918 1.00 0.00 H new ATOM 1092 N ALA B 661 2.876 -5.003 3.221 1.00 0.00 N ATOM 1093 CA ALA B 661 1.707 -5.790 2.848 1.00 0.00 C ATOM 1094 C ALA B 661 2.114 -7.155 2.304 1.00 0.00 C ATOM 1095 O ALA B 661 1.574 -8.184 2.713 1.00 0.00 O ATOM 1096 CB ALA B 661 0.871 -5.038 1.823 1.00 0.00 C ATOM 0 H ALA B 661 2.975 -4.126 2.709 1.00 0.00 H new ATOM 0 HA ALA B 661 1.107 -5.951 3.743 1.00 0.00 H new ATOM 0 HB1 ALA B 661 0.001 -5.637 1.553 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.541 -4.090 2.248 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.471 -4.848 0.933 1.00 0.00 H new ATOM 1102 N LEU B 662 3.068 -7.157 1.380 1.00 0.00 N ATOM 1103 CA LEU B 662 3.547 -8.397 0.778 1.00 0.00 C ATOM 1104 C LEU B 662 4.024 -9.373 1.849 1.00 0.00 C ATOM 1105 O LEU B 662 3.621 -10.535 1.869 1.00 0.00 O ATOM 1106 CB LEU B 662 4.682 -8.105 -0.204 1.00 0.00 C ATOM 1107 CG LEU B 662 4.261 -7.615 -1.590 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.422 -6.923 -2.287 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.745 -8.773 -2.432 1.00 0.00 C ATOM 0 H LEU B 662 3.525 -6.315 1.031 1.00 0.00 H new ATOM 0 HA LEU B 662 2.718 -8.855 0.239 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.337 -7.356 0.241 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.273 -9.013 -0.326 1.00 0.00 H new ATOM 0 HG LEU B 662 3.454 -6.893 -1.469 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.104 -6.581 -3.272 1.00 0.00 H new ATOM 0 HD12 LEU B 662 5.746 -6.068 -1.693 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.250 -7.623 -2.396 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.450 -8.405 -3.415 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.531 -9.519 -2.545 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.884 -9.225 -1.940 1.00 0.00 H new