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 159:sc= -0.363 (180deg=-1.14) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -3.818 10.694 -1.844 1.00 0.00 N ATOM 214 CA MET A 650 -2.803 10.034 -1.031 1.00 0.00 C ATOM 215 C MET A 650 -3.406 8.873 -0.245 1.00 0.00 C ATOM 216 O MET A 650 -2.932 7.740 -0.331 1.00 0.00 O ATOM 217 CB MET A 650 -2.158 11.035 -0.070 1.00 0.00 C ATOM 218 CG MET A 650 -1.607 12.271 -0.761 1.00 0.00 C ATOM 219 SD MET A 650 0.182 12.206 -0.978 1.00 0.00 S ATOM 220 CE MET A 650 0.335 10.819 -2.102 1.00 0.00 C ATOM 0 HA MET A 650 -2.038 9.639 -1.700 1.00 0.00 H new ATOM 0 HB2 MET A 650 -2.896 11.342 0.671 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.351 10.540 0.470 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.084 12.381 -1.735 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.867 13.155 -0.178 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.293 10.874 -2.619 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.279 9.887 -1.540 1.00 0.00 H new ATOM 0 HE3 MET A 650 -0.474 10.851 -2.832 1.00 0.00 H new ATOM 230 N VAL A 651 -4.453 9.163 0.520 1.00 0.00 N ATOM 231 CA VAL A 651 -5.121 8.143 1.320 1.00 0.00 C ATOM 232 C VAL A 651 -5.634 7.006 0.444 1.00 0.00 C ATOM 233 O VAL A 651 -5.505 5.833 0.792 1.00 0.00 O ATOM 234 CB VAL A 651 -6.299 8.736 2.115 1.00 0.00 C ATOM 235 CG1 VAL A 651 -6.939 7.673 2.995 1.00 0.00 C ATOM 236 CG2 VAL A 651 -5.836 9.921 2.949 1.00 0.00 C ATOM 0 H VAL A 651 -4.857 10.096 0.603 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.381 7.753 2.019 1.00 0.00 H new ATOM 0 HB VAL A 651 -7.050 9.089 1.408 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -7.769 8.111 3.549 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.308 6.858 2.372 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.199 7.287 3.696 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -6.681 10.328 3.504 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.066 9.595 3.648 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.429 10.691 2.293 1.00 0.00 H new ATOM 246 N GLY A 652 -6.217 7.362 -0.697 1.00 0.00 N ATOM 247 CA GLY A 652 -6.741 6.360 -1.607 1.00 0.00 C ATOM 248 C GLY A 652 -5.646 5.539 -2.258 1.00 0.00 C ATOM 249 O GLY A 652 -5.799 4.334 -2.456 1.00 0.00 O ATOM 0 H GLY A 652 -6.336 8.326 -1.007 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.414 5.697 -1.064 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.332 6.850 -2.381 1.00 0.00 H new ATOM 253 N ALA A 653 -4.539 6.192 -2.593 1.00 0.00 N ATOM 254 CA ALA A 653 -3.414 5.515 -3.226 1.00 0.00 C ATOM 255 C ALA A 653 -2.694 4.605 -2.236 1.00 0.00 C ATOM 256 O ALA A 653 -2.305 3.486 -2.575 1.00 0.00 O ATOM 257 CB ALA A 653 -2.446 6.532 -3.811 1.00 0.00 C ATOM 0 H ALA A 653 -4.397 7.190 -2.437 1.00 0.00 H new ATOM 0 HA ALA A 653 -3.803 4.895 -4.034 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -1.611 6.012 -4.280 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -2.961 7.138 -4.556 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -2.071 7.177 -3.016 1.00 0.00 H new ATOM 263 N LEU A 654 -2.519 5.091 -1.012 1.00 0.00 N ATOM 264 CA LEU A 654 -1.845 4.322 0.028 1.00 0.00 C ATOM 265 C LEU A 654 -2.590 3.021 0.312 1.00 0.00 C ATOM 266 O LEU A 654 -1.988 1.948 0.367 1.00 0.00 O ATOM 267 CB LEU A 654 -1.731 5.149 1.309 1.00 0.00 C ATOM 268 CG LEU A 654 -0.810 6.368 1.242 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.188 7.382 2.311 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.644 5.946 1.394 1.00 0.00 C ATOM 0 H LEU A 654 -2.835 6.014 -0.715 1.00 0.00 H new ATOM 0 HA LEU A 654 -0.844 4.076 -0.327 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -2.729 5.487 1.589 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.380 4.497 2.109 1.00 0.00 H new ATOM 0 HG LEU A 654 -0.931 6.838 0.266 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.522 8.242 2.248 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.217 7.707 2.156 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.097 6.924 3.296 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.285 6.826 1.344 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.781 5.452 2.356 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.909 5.258 0.591 1.00 0.00 H new ATOM 282 N LEU A 655 -3.902 3.125 0.491 1.00 0.00 N ATOM 283 CA LEU A 655 -4.731 1.956 0.768 1.00 0.00 C ATOM 284 C LEU A 655 -4.741 1.002 -0.422 1.00 0.00 C ATOM 285 O LEU A 655 -4.540 -0.203 -0.267 1.00 0.00 O ATOM 286 CB LEU A 655 -6.159 2.388 1.103 1.00 0.00 C ATOM 287 CG LEU A 655 -6.320 3.276 2.338 1.00 0.00 C ATOM 288 CD1 LEU A 655 -7.648 4.015 2.294 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.211 2.447 3.609 1.00 0.00 C ATOM 0 H LEU A 655 -4.415 4.006 0.449 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.306 1.433 1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.568 2.919 0.243 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -6.765 1.493 1.243 1.00 0.00 H new ATOM 0 HG LEU A 655 -5.517 4.013 2.339 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -7.745 4.642 3.180 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -7.687 4.640 1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.465 3.294 2.268 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.328 3.095 4.477 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.992 1.687 3.616 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.235 1.964 3.646 1.00 0.00 H new ATOM 301 N LEU A 656 -4.976 1.549 -1.610 1.00 0.00 N ATOM 302 CA LEU A 656 -5.010 0.747 -2.828 1.00 0.00 C ATOM 303 C LEU A 656 -3.672 0.053 -3.061 1.00 0.00 C ATOM 304 O LEU A 656 -3.625 -1.106 -3.477 1.00 0.00 O ATOM 305 CB LEU A 656 -5.359 1.625 -4.030 1.00 0.00 C ATOM 306 CG LEU A 656 -6.828 2.030 -4.162 1.00 0.00 C ATOM 307 CD1 LEU A 656 -6.989 3.116 -5.215 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.686 0.821 -4.504 1.00 0.00 C ATOM 0 H LEU A 656 -5.146 2.544 -1.756 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.778 -0.017 -2.709 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.756 2.532 -3.979 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -5.065 1.097 -4.937 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.163 2.428 -3.204 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -8.040 3.392 -5.295 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.405 3.991 -4.928 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.637 2.745 -6.177 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.728 1.128 -4.594 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.351 0.393 -5.449 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.595 0.075 -3.715 1.00 0.00 H new ATOM 320 N LEU A 657 -2.586 0.768 -2.789 1.00 0.00 N ATOM 321 CA LEU A 657 -1.246 0.220 -2.967 1.00 0.00 C ATOM 322 C LEU A 657 -1.052 -1.032 -2.118 1.00 0.00 C ATOM 323 O LEU A 657 -0.638 -2.078 -2.621 1.00 0.00 O ATOM 324 CB LEU A 657 -0.193 1.268 -2.600 1.00 0.00 C ATOM 325 CG LEU A 657 0.112 2.317 -3.669 1.00 0.00 C ATOM 326 CD1 LEU A 657 0.767 3.540 -3.046 1.00 0.00 C ATOM 327 CD2 LEU A 657 1.000 1.729 -4.756 1.00 0.00 C ATOM 0 H LEU A 657 -2.607 1.728 -2.445 1.00 0.00 H new ATOM 0 HA LEU A 657 -1.128 -0.054 -4.016 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.522 1.783 -1.697 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.734 0.751 -2.352 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.828 2.627 -4.125 1.00 0.00 H new ATOM 0 HD11 LEU A 657 0.977 4.276 -3.822 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.096 3.975 -2.306 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.699 3.247 -2.563 1.00 0.00 H new ATOM 0 HD21 LEU A 657 1.207 2.490 -5.508 1.00 0.00 H new ATOM 0 HD22 LEU A 657 1.938 1.390 -4.316 1.00 0.00 H new ATOM 0 HD23 LEU A 657 0.493 0.885 -5.223 1.00 0.00 H new ATOM 339 N LEU A 658 -1.354 -0.919 -0.830 1.00 0.00 N ATOM 340 CA LEU A 658 -1.216 -2.043 0.090 1.00 0.00 C ATOM 341 C LEU A 658 -2.015 -3.247 -0.398 1.00 0.00 C ATOM 342 O LEU A 658 -1.525 -4.377 -0.389 1.00 0.00 O ATOM 343 CB LEU A 658 -1.679 -1.642 1.491 1.00 0.00 C ATOM 344 CG LEU A 658 -0.676 -0.849 2.329 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.385 -0.108 3.451 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.396 -1.772 2.890 1.00 0.00 C ATOM 0 H LEU A 658 -1.696 -0.061 -0.398 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.163 -2.321 0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.590 -1.051 1.395 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -1.943 -2.547 2.038 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.194 -0.114 1.685 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.655 0.451 4.036 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.115 0.582 3.027 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -1.895 -0.825 4.095 1.00 0.00 H new ATOM 0 HD21 LEU A 658 1.102 -1.191 3.484 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.070 -2.530 3.519 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.925 -2.256 2.069 1.00 0.00 H new ATOM 358 N VAL A 659 -3.250 -2.998 -0.824 1.00 0.00 N ATOM 359 CA VAL A 659 -4.117 -4.061 -1.318 1.00 0.00 C ATOM 360 C VAL A 659 -3.529 -4.715 -2.564 1.00 0.00 C ATOM 361 O VAL A 659 -3.650 -5.925 -2.759 1.00 0.00 O ATOM 362 CB VAL A 659 -5.525 -3.529 -1.647 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.424 -4.659 -2.125 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.127 -2.834 -0.436 1.00 0.00 C ATOM 0 H VAL A 659 -3.672 -2.069 -0.837 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.193 -4.803 -0.523 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.440 -2.799 -2.452 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.414 -4.265 -2.353 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.998 -5.109 -3.022 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.505 -5.415 -1.344 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.121 -2.464 -0.686 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.200 -3.541 0.390 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.492 -1.998 -0.143 1.00 0.00 H new ATOM 374 N VAL A 660 -2.890 -3.907 -3.405 1.00 0.00 N ATOM 375 CA VAL A 660 -2.282 -4.407 -4.631 1.00 0.00 C ATOM 376 C VAL A 660 -1.122 -5.349 -4.325 1.00 0.00 C ATOM 377 O VAL A 660 -1.015 -6.428 -4.907 1.00 0.00 O ATOM 378 CB VAL A 660 -1.772 -3.254 -5.516 1.00 0.00 C ATOM 379 CG1 VAL A 660 -1.004 -3.796 -6.711 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.931 -2.379 -5.969 1.00 0.00 C ATOM 0 H VAL A 660 -2.781 -2.903 -3.259 1.00 0.00 H new ATOM 0 HA VAL A 660 -3.058 -4.952 -5.169 1.00 0.00 H new ATOM 0 HB VAL A 660 -1.091 -2.640 -4.926 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.652 -2.966 -7.324 1.00 0.00 H new ATOM 0 HG12 VAL A 660 -0.150 -4.377 -6.362 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.658 -4.434 -7.305 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.553 -1.569 -6.593 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.638 -2.979 -6.542 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.434 -1.961 -5.097 1.00 0.00 H new ATOM 390 N ALA A 661 -0.255 -4.932 -3.408 1.00 0.00 N ATOM 391 CA ALA A 661 0.896 -5.739 -3.022 1.00 0.00 C ATOM 392 C ALA A 661 0.459 -7.101 -2.494 1.00 0.00 C ATOM 393 O ALA A 661 0.990 -8.136 -2.900 1.00 0.00 O ATOM 394 CB ALA A 661 1.727 -5.008 -1.979 1.00 0.00 C ATOM 0 H ALA A 661 -0.328 -4.040 -2.919 1.00 0.00 H new ATOM 0 HA ALA A 661 1.508 -5.902 -3.909 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.583 -5.622 -1.700 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.078 -4.062 -2.391 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.116 -4.815 -1.097 1.00 0.00 H new ATOM 400 N LEU A 662 -0.511 -7.095 -1.586 1.00 0.00 N ATOM 401 CA LEU A 662 -1.019 -8.331 -1.001 1.00 0.00 C ATOM 402 C LEU A 662 -1.490 -9.294 -2.086 1.00 0.00 C ATOM 403 O LEU A 662 -1.094 -10.458 -2.112 1.00 0.00 O ATOM 404 CB LEU A 662 -2.169 -8.028 -0.039 1.00 0.00 C ATOM 405 CG LEU A 662 -1.768 -7.547 1.356 1.00 0.00 C ATOM 406 CD1 LEU A 662 -2.925 -6.820 2.024 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.306 -8.717 2.212 1.00 0.00 C ATOM 0 H LEU A 662 -0.961 -6.248 -1.239 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.206 -8.803 -0.449 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.806 -7.270 -0.494 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -2.773 -8.929 0.069 1.00 0.00 H new ATOM 0 HG LEU A 662 -0.938 -6.848 1.253 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.620 -6.485 3.016 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.209 -5.957 1.421 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.776 -7.496 2.114 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.025 -8.355 3.201 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.116 -9.440 2.307 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.446 -9.194 1.742 1.00 0.00 H new ATOM 419 N GLY A 663 -2.337 -8.798 -2.983 1.00 0.00 N ATOM 420 CA GLY A 663 -2.846 -9.628 -4.060 1.00 0.00 C ATOM 421 C GLY A 663 -1.738 -10.239 -4.895 1.00 0.00 C ATOM 422 O GLY A 663 -1.711 -11.451 -5.110 1.00 0.00 O ATOM 0 H GLY A 663 -2.680 -7.837 -2.983 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.462 -10.424 -3.641 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.492 -9.029 -4.702 1.00 0.00 H new ATOM 426 N ILE A 664 -0.823 -9.399 -5.367 1.00 0.00 N ATOM 427 CA ILE A 664 0.292 -9.864 -6.183 1.00 0.00 C ATOM 428 C ILE A 664 1.123 -10.902 -5.437 1.00 0.00 C ATOM 429 O ILE A 664 1.525 -11.916 -6.006 1.00 0.00 O ATOM 430 CB ILE A 664 1.205 -8.698 -6.605 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.401 -7.640 -7.363 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.356 -9.210 -7.459 1.00 0.00 C ATOM 433 CD1 ILE A 664 1.085 -6.293 -7.427 1.00 0.00 C ATOM 0 H ILE A 664 -0.832 -8.393 -5.198 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.138 -10.319 -7.075 1.00 0.00 H new ATOM 0 HB ILE A 664 1.620 -8.237 -5.708 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.216 -7.993 -8.377 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.571 -7.522 -6.885 1.00 0.00 H new ATOM 0 HG21 ILE A 664 2.993 -8.375 -7.750 1.00 0.00 H new ATOM 0 HG22 ILE A 664 2.941 -9.930 -6.887 1.00 0.00 H new ATOM 0 HG23 ILE A 664 1.960 -9.692 -8.353 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.458 -5.592 -7.979 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.245 -5.918 -6.416 1.00 0.00 H new ATOM 0 HD13 ILE A 664 2.045 -6.396 -7.932 1.00 0.00 H new ATOM 445 N GLY A 665 1.376 -10.643 -4.158 1.00 0.00 N ATOM 446 CA GLY A 665 2.157 -11.565 -3.354 1.00 0.00 C ATOM 447 C GLY A 665 1.578 -12.966 -3.352 1.00 0.00 C ATOM 448 O GLY A 665 2.295 -13.942 -3.576 1.00 0.00 O ATOM 0 H GLY A 665 1.054 -9.811 -3.664 1.00 0.00 H new ATOM 0 HA2 GLY A 665 3.178 -11.598 -3.733 1.00 0.00 H new ATOM 0 HA3 GLY A 665 2.209 -11.195 -2.330 1.00 0.00 H new ATOM 452 N LEU A 666 0.278 -13.067 -3.097 1.00 0.00 N ATOM 453 CA LEU A 666 -0.397 -14.359 -3.065 1.00 0.00 C ATOM 454 C LEU A 666 -0.485 -14.962 -4.463 1.00 0.00 C ATOM 455 O LEU A 666 -0.398 -16.179 -4.633 1.00 0.00 O ATOM 456 CB LEU A 666 -1.799 -14.210 -2.472 1.00 0.00 C ATOM 457 CG LEU A 666 -1.885 -13.494 -1.124 1.00 0.00 C ATOM 458 CD1 LEU A 666 -3.285 -13.617 -0.542 1.00 0.00 C ATOM 459 CD2 LEU A 666 -0.852 -14.052 -0.156 1.00 0.00 C ATOM 0 H LEU A 666 -0.329 -12.269 -2.909 1.00 0.00 H new ATOM 0 HA LEU A 666 0.187 -15.031 -2.436 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -2.419 -13.670 -3.188 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -2.232 -15.204 -2.361 1.00 0.00 H new ATOM 0 HG LEU A 666 -1.671 -12.437 -1.282 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -3.327 -13.101 0.417 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.004 -13.168 -1.227 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -3.528 -14.670 -0.399 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -0.928 -13.530 0.798 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -1.034 -15.116 -0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 666 0.147 -13.910 -0.568 1.00 0.00 H new ATOM 932 N VAL B 651 7.320 9.021 -0.552 1.00 0.00 N ATOM 933 CA VAL B 651 7.971 8.000 -1.363 1.00 0.00 C ATOM 934 C VAL B 651 8.456 6.840 -0.500 1.00 0.00 C ATOM 935 O VAL B 651 8.271 5.674 -0.847 1.00 0.00 O ATOM 936 CB VAL B 651 9.165 8.579 -2.143 1.00 0.00 C ATOM 937 CG1 VAL B 651 9.816 7.503 -2.999 1.00 0.00 C ATOM 938 CG2 VAL B 651 8.721 9.756 -2.999 1.00 0.00 C ATOM 0 HA VAL B 651 7.227 7.636 -2.071 1.00 0.00 H new ATOM 0 HB VAL B 651 9.905 8.938 -1.427 1.00 0.00 H new ATOM 0 HG11 VAL B 651 10.658 7.931 -3.543 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.170 6.694 -2.360 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.087 7.112 -3.708 1.00 0.00 H new ATOM 0 HG21 VAL B 651 9.577 10.153 -3.544 1.00 0.00 H new ATOM 0 HG22 VAL B 651 7.962 9.425 -3.708 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.305 10.534 -2.360 1.00 0.00 H new ATOM 948 N GLY B 652 9.079 7.169 0.628 1.00 0.00 N ATOM 949 CA GLY B 652 9.581 6.144 1.524 1.00 0.00 C ATOM 950 C GLY B 652 8.468 5.346 2.175 1.00 0.00 C ATOM 951 O GLY B 652 8.593 4.137 2.367 1.00 0.00 O ATOM 0 H GLY B 652 9.245 8.127 0.937 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.232 5.468 0.969 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.191 6.610 2.298 1.00 0.00 H new ATOM 955 N ALA B 653 7.378 6.025 2.517 1.00 0.00 N ATOM 956 CA ALA B 653 6.239 5.372 3.150 1.00 0.00 C ATOM 957 C ALA B 653 5.490 4.490 2.156 1.00 0.00 C ATOM 958 O ALA B 653 5.072 3.380 2.488 1.00 0.00 O ATOM 959 CB ALA B 653 5.301 6.410 3.748 1.00 0.00 C ATOM 0 H ALA B 653 7.260 7.027 2.366 1.00 0.00 H new ATOM 0 HA ALA B 653 6.615 4.735 3.950 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.455 5.908 4.217 1.00 0.00 H new ATOM 0 HB2 ALA B 653 5.836 6.996 4.496 1.00 0.00 H new ATOM 0 HB3 ALA B 653 4.939 7.071 2.960 1.00 0.00 H new ATOM 965 N LEU B 654 5.323 4.990 0.937 1.00 0.00 N ATOM 966 CA LEU B 654 4.624 4.247 -0.106 1.00 0.00 C ATOM 967 C LEU B 654 5.333 2.931 -0.405 1.00 0.00 C ATOM 968 O LEU B 654 4.704 1.874 -0.467 1.00 0.00 O ATOM 969 CB LEU B 654 4.525 5.088 -1.380 1.00 0.00 C ATOM 970 CG LEU B 654 3.624 6.321 -1.302 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.028 7.344 -2.352 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.164 5.926 -1.472 1.00 0.00 C ATOM 0 H LEU B 654 5.662 5.907 0.646 1.00 0.00 H new ATOM 0 HA LEU B 654 3.619 4.023 0.253 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.528 5.413 -1.656 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.164 4.449 -2.186 1.00 0.00 H new ATOM 0 HG LEU B 654 3.744 6.774 -0.318 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.376 8.215 -2.282 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.061 7.650 -2.184 1.00 0.00 H new ATOM 0 HD13 LEU B 654 3.937 6.902 -3.344 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.537 6.816 -1.414 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.027 5.448 -2.442 1.00 0.00 H new ATOM 0 HD23 LEU B 654 1.881 5.230 -0.682 1.00 0.00 H new ATOM 984 N LEU B 655 6.647 3.001 -0.589 1.00 0.00 N ATOM 985 CA LEU B 655 7.444 1.814 -0.880 1.00 0.00 C ATOM 986 C LEU B 655 7.423 0.843 0.296 1.00 0.00 C ATOM 987 O LEU B 655 7.179 -0.352 0.124 1.00 0.00 O ATOM 988 CB LEU B 655 8.885 2.210 -1.204 1.00 0.00 C ATOM 989 CG LEU B 655 9.071 3.151 -2.395 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.430 3.832 -2.330 1.00 0.00 C ATOM 991 CD2 LEU B 655 8.915 2.391 -3.704 1.00 0.00 C ATOM 0 H LEU B 655 7.183 3.867 -0.542 1.00 0.00 H new ATOM 0 HA LEU B 655 7.008 1.316 -1.746 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.318 2.683 -0.322 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.457 1.301 -1.392 1.00 0.00 H new ATOM 0 HG LEU B 655 8.300 3.920 -2.350 1.00 0.00 H new ATOM 0 HD11 LEU B 655 10.545 4.498 -3.185 1.00 0.00 H new ATOM 0 HD12 LEU B 655 10.504 4.409 -1.408 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.216 3.077 -2.350 1.00 0.00 H new ATOM 0 HD21 LEU B 655 9.050 3.076 -4.541 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.664 1.601 -3.757 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.919 1.951 -3.753 1.00 0.00 H new ATOM 1003 N LEU B 656 7.680 1.363 1.491 1.00 0.00 N ATOM 1004 CA LEU B 656 7.689 0.543 2.697 1.00 0.00 C ATOM 1005 C LEU B 656 6.330 -0.113 2.920 1.00 0.00 C ATOM 1006 O LEU B 656 6.247 -1.281 3.301 1.00 0.00 O ATOM 1007 CB LEU B 656 8.063 1.392 3.913 1.00 0.00 C ATOM 1008 CG LEU B 656 9.526 1.828 4.003 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.701 2.895 5.073 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.423 0.632 4.288 1.00 0.00 C ATOM 0 H LEU B 656 7.885 2.349 1.651 1.00 0.00 H new ATOM 0 HA LEU B 656 8.434 -0.242 2.567 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.438 2.285 3.914 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.816 0.830 4.813 1.00 0.00 H new ATOM 0 HG LEU B 656 9.817 2.254 3.043 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.748 3.193 5.122 1.00 0.00 H new ATOM 0 HD12 LEU B 656 9.089 3.762 4.826 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.391 2.496 6.039 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.460 0.961 4.349 1.00 0.00 H new ATOM 0 HD22 LEU B 656 10.131 0.176 5.234 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.321 -0.099 3.486 1.00 0.00 H new ATOM 1022 N LEU B 657 5.266 0.645 2.677 1.00 0.00 N ATOM 1023 CA LEU B 657 3.910 0.137 2.849 1.00 0.00 C ATOM 1024 C LEU B 657 3.679 -1.101 1.988 1.00 0.00 C ATOM 1025 O LEU B 657 3.237 -2.140 2.481 1.00 0.00 O ATOM 1026 CB LEU B 657 2.890 1.219 2.490 1.00 0.00 C ATOM 1027 CG LEU B 657 2.615 2.266 3.570 1.00 0.00 C ATOM 1028 CD1 LEU B 657 2.002 3.516 2.957 1.00 0.00 C ATOM 1029 CD2 LEU B 657 1.703 1.696 4.646 1.00 0.00 C ATOM 0 H LEU B 657 5.317 1.613 2.360 1.00 0.00 H new ATOM 0 HA LEU B 657 3.783 -0.142 3.895 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.236 1.733 1.593 1.00 0.00 H new ATOM 0 HB3 LEU B 657 1.948 0.733 2.235 1.00 0.00 H new ATOM 0 HG LEU B 657 3.563 2.540 4.033 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.813 4.250 3.740 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.690 3.937 2.224 1.00 0.00 H new ATOM 0 HD13 LEU B 657 1.063 3.258 2.467 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.518 2.455 5.406 1.00 0.00 H new ATOM 0 HD22 LEU B 657 0.757 1.393 4.198 1.00 0.00 H new ATOM 0 HD23 LEU B 657 2.180 0.830 5.106 1.00 0.00 H new ATOM 1041 N LEU B 658 3.982 -0.984 0.700 1.00 0.00 N ATOM 1042 CA LEU B 658 3.810 -2.095 -0.231 1.00 0.00 C ATOM 1043 C LEU B 658 4.574 -3.327 0.245 1.00 0.00 C ATOM 1044 O LEU B 658 4.050 -4.441 0.224 1.00 0.00 O ATOM 1045 CB LEU B 658 4.286 -1.694 -1.628 1.00 0.00 C ATOM 1046 CG LEU B 658 3.305 -0.867 -2.460 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.035 -0.134 -3.574 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.210 -1.756 -3.031 1.00 0.00 C ATOM 0 H LEU B 658 4.348 -0.132 0.276 1.00 0.00 H new ATOM 0 HA LEU B 658 2.749 -2.341 -0.272 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.212 -1.128 -1.526 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.527 -2.601 -2.182 1.00 0.00 H new ATOM 0 HG LEU B 658 2.841 -0.125 -1.810 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.321 0.449 -4.155 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.782 0.533 -3.143 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.527 -0.857 -4.224 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.521 -1.151 -3.620 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.657 -2.520 -3.667 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.667 -2.234 -2.216 1.00 0.00 H new ATOM 1060 N VAL B 659 5.814 -3.118 0.675 1.00 0.00 N ATOM 1061 CA VAL B 659 6.649 -4.211 1.160 1.00 0.00 C ATOM 1062 C VAL B 659 6.050 -4.849 2.408 1.00 0.00 C ATOM 1063 O VAL B 659 6.132 -6.062 2.599 1.00 0.00 O ATOM 1064 CB VAL B 659 8.077 -3.728 1.478 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.942 -4.889 1.943 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.691 -3.046 0.265 1.00 0.00 C ATOM 0 H VAL B 659 6.263 -2.202 0.698 1.00 0.00 H new ATOM 0 HA VAL B 659 6.693 -4.953 0.363 1.00 0.00 H new ATOM 0 HB VAL B 659 8.024 -2.999 2.287 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.947 -4.529 2.163 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.509 -5.328 2.842 1.00 0.00 H new ATOM 0 HG13 VAL B 659 8.991 -5.644 1.158 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.700 -2.711 0.508 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.732 -3.750 -0.566 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.082 -2.187 -0.017 1.00 0.00 H new ATOM 1076 N VAL B 660 5.445 -4.023 3.256 1.00 0.00 N ATOM 1077 CA VAL B 660 4.830 -4.506 4.486 1.00 0.00 C ATOM 1078 C VAL B 660 3.646 -5.419 4.187 1.00 0.00 C ATOM 1079 O VAL B 660 3.503 -6.484 4.787 1.00 0.00 O ATOM 1080 CB VAL B 660 4.353 -3.339 5.371 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.566 -3.861 6.564 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.537 -2.500 5.829 1.00 0.00 C ATOM 0 H VAL B 660 5.368 -3.016 3.113 1.00 0.00 H new ATOM 0 HA VAL B 660 5.594 -5.070 5.021 1.00 0.00 H new ATOM 0 HB VAL B 660 3.693 -2.704 4.780 1.00 0.00 H new ATOM 0 HG11 VAL B 660 3.237 -3.023 7.178 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.696 -4.416 6.212 1.00 0.00 H new ATOM 0 HG13 VAL B 660 4.200 -4.519 7.158 1.00 0.00 H new ATOM 0 HG21 VAL B 660 5.182 -1.680 6.453 1.00 0.00 H new ATOM 0 HG22 VAL B 660 6.223 -3.122 6.403 1.00 0.00 H new ATOM 0 HG23 VAL B 660 6.055 -2.096 4.959 1.00 0.00 H new ATOM 1092 N ALA B 661 2.800 -4.995 3.254 1.00 0.00 N ATOM 1093 CA ALA B 661 1.630 -5.776 2.872 1.00 0.00 C ATOM 1094 C ALA B 661 2.034 -7.143 2.331 1.00 0.00 C ATOM 1095 O ALA B 661 1.474 -8.168 2.723 1.00 0.00 O ATOM 1096 CB ALA B 661 0.805 -5.020 1.841 1.00 0.00 C ATOM 0 H ALA B 661 2.903 -4.115 2.749 1.00 0.00 H new ATOM 0 HA ALA B 661 1.022 -5.933 3.763 1.00 0.00 H new ATOM 0 HB1 ALA B 661 -0.066 -5.615 1.565 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.477 -4.070 2.263 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.412 -4.833 0.955 1.00 0.00 H new ATOM 1102 N LEU B 662 3.009 -7.152 1.429 1.00 0.00 N ATOM 1103 CA LEU B 662 3.488 -8.394 0.832 1.00 0.00 C ATOM 1104 C LEU B 662 3.931 -9.379 1.909 1.00 0.00 C ATOM 1105 O LEU B 662 3.512 -10.536 1.918 1.00 0.00 O ATOM 1106 CB LEU B 662 4.648 -8.110 -0.123 1.00 0.00 C ATOM 1107 CG LEU B 662 4.263 -7.607 -1.515 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.442 -6.910 -2.176 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.769 -8.757 -2.380 1.00 0.00 C ATOM 0 H LEU B 662 3.484 -6.313 1.095 1.00 0.00 H new ATOM 0 HA LEU B 662 2.666 -8.840 0.272 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.302 -7.371 0.341 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.231 -9.024 -0.237 1.00 0.00 H new ATOM 0 HG LEU B 662 3.454 -6.885 -1.408 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.149 -6.559 -3.165 1.00 0.00 H new ATOM 0 HD12 LEU B 662 5.751 -6.061 -1.566 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.272 -7.610 -2.270 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.500 -8.380 -3.367 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.558 -9.503 -2.479 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.895 -9.213 -1.915 1.00 0.00 H new