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 -157:sc= -0.81 (180deg=-1.58) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -4.260 10.899 -1.608 1.00 0.00 N ATOM 214 CA MET A 650 -3.173 10.201 -0.932 1.00 0.00 C ATOM 215 C MET A 650 -3.687 8.952 -0.223 1.00 0.00 C ATOM 216 O MET A 650 -3.095 7.877 -0.331 1.00 0.00 O ATOM 217 CB MET A 650 -2.491 11.129 0.075 1.00 0.00 C ATOM 218 CG MET A 650 -1.845 12.348 -0.563 1.00 0.00 C ATOM 219 SD MET A 650 -0.646 11.913 -1.837 1.00 0.00 S ATOM 220 CE MET A 650 0.179 10.523 -1.065 1.00 0.00 C ATOM 0 HA MET A 650 -2.446 9.897 -1.685 1.00 0.00 H new ATOM 0 HB2 MET A 650 -3.227 11.460 0.808 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.731 10.567 0.618 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.620 12.978 -0.999 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.351 12.938 0.209 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.170 10.400 -1.502 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.274 10.705 0.005 1.00 0.00 H new ATOM 0 HE3 MET A 650 -0.405 9.617 -1.228 1.00 0.00 H new ATOM 230 N VAL A 651 -4.791 9.100 0.502 1.00 0.00 N ATOM 231 CA VAL A 651 -5.384 7.983 1.227 1.00 0.00 C ATOM 232 C VAL A 651 -5.858 6.895 0.270 1.00 0.00 C ATOM 233 O VAL A 651 -5.636 5.708 0.505 1.00 0.00 O ATOM 234 CB VAL A 651 -6.573 8.444 2.092 1.00 0.00 C ATOM 235 CG1 VAL A 651 -7.230 7.254 2.774 1.00 0.00 C ATOM 236 CG2 VAL A 651 -6.119 9.473 3.116 1.00 0.00 C ATOM 0 H VAL A 651 -5.293 9.982 0.603 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.607 7.578 1.875 1.00 0.00 H new ATOM 0 HB VAL A 651 -7.312 8.913 1.443 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -8.067 7.599 3.380 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.592 6.556 2.019 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.502 6.753 3.412 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -6.971 9.788 3.718 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.360 9.032 3.763 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.699 10.338 2.602 1.00 0.00 H new ATOM 246 N GLY A 652 -6.512 7.309 -0.811 1.00 0.00 N ATOM 247 CA GLY A 652 -7.006 6.357 -1.788 1.00 0.00 C ATOM 248 C GLY A 652 -5.891 5.566 -2.443 1.00 0.00 C ATOM 249 O GLY A 652 -6.024 4.364 -2.670 1.00 0.00 O ATOM 0 H GLY A 652 -6.708 8.286 -1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.698 5.669 -1.302 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.570 6.888 -2.555 1.00 0.00 H new ATOM 253 N ALA A 653 -4.789 6.242 -2.749 1.00 0.00 N ATOM 254 CA ALA A 653 -3.646 5.595 -3.381 1.00 0.00 C ATOM 255 C ALA A 653 -2.915 4.688 -2.397 1.00 0.00 C ATOM 256 O ALA A 653 -2.589 3.544 -2.716 1.00 0.00 O ATOM 257 CB ALA A 653 -2.694 6.639 -3.946 1.00 0.00 C ATOM 0 H ALA A 653 -4.663 7.238 -2.569 1.00 0.00 H new ATOM 0 HA ALA A 653 -4.017 4.977 -4.199 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -1.845 6.141 -4.415 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -3.216 7.243 -4.688 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -2.338 7.281 -3.140 1.00 0.00 H new ATOM 263 N LEU A 654 -2.660 5.205 -1.200 1.00 0.00 N ATOM 264 CA LEU A 654 -1.967 4.441 -0.169 1.00 0.00 C ATOM 265 C LEU A 654 -2.689 3.128 0.115 1.00 0.00 C ATOM 266 O LEU A 654 -2.071 2.064 0.163 1.00 0.00 O ATOM 267 CB LEU A 654 -1.856 5.264 1.116 1.00 0.00 C ATOM 268 CG LEU A 654 -0.898 6.454 1.070 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.286 7.493 2.111 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.536 5.992 1.285 1.00 0.00 C ATOM 0 H LEU A 654 -2.923 6.150 -0.920 1.00 0.00 H new ATOM 0 HA LEU A 654 -0.966 4.211 -0.534 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -2.849 5.632 1.375 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.542 4.601 1.922 1.00 0.00 H new ATOM 0 HG LEU A 654 -0.968 6.914 0.084 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.593 8.333 2.063 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.298 7.846 1.913 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.246 7.046 3.104 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.205 6.852 1.249 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.620 5.507 2.258 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.812 5.285 0.502 1.00 0.00 H new ATOM 282 N LEU A 655 -4.002 3.210 0.301 1.00 0.00 N ATOM 283 CA LEU A 655 -4.811 2.028 0.578 1.00 0.00 C ATOM 284 C LEU A 655 -4.775 1.056 -0.597 1.00 0.00 C ATOM 285 O LEU A 655 -4.572 -0.146 -0.417 1.00 0.00 O ATOM 286 CB LEU A 655 -6.256 2.433 0.875 1.00 0.00 C ATOM 287 CG LEU A 655 -6.497 3.119 2.220 1.00 0.00 C ATOM 288 CD1 LEU A 655 -7.953 3.540 2.351 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.101 2.201 3.367 1.00 0.00 C ATOM 0 H LEU A 655 -4.529 4.083 0.265 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.393 1.529 1.452 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.595 3.101 0.083 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -6.880 1.540 0.828 1.00 0.00 H new ATOM 0 HG LEU A 655 -5.875 4.013 2.266 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -8.106 4.026 3.314 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -8.204 4.235 1.550 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.594 2.661 2.283 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.280 2.707 4.316 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.695 1.288 3.324 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.044 1.949 3.283 1.00 0.00 H new ATOM 301 N LEU A 656 -4.971 1.583 -1.801 1.00 0.00 N ATOM 302 CA LEU A 656 -4.958 0.763 -3.007 1.00 0.00 C ATOM 303 C LEU A 656 -3.606 0.079 -3.187 1.00 0.00 C ATOM 304 O LEU A 656 -3.535 -1.085 -3.581 1.00 0.00 O ATOM 305 CB LEU A 656 -5.277 1.619 -4.234 1.00 0.00 C ATOM 306 CG LEU A 656 -6.753 1.954 -4.453 1.00 0.00 C ATOM 307 CD1 LEU A 656 -6.909 2.959 -5.584 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.549 0.691 -4.745 1.00 0.00 C ATOM 0 H LEU A 656 -5.141 2.575 -1.968 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.722 -0.007 -2.901 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.721 2.553 -4.155 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -4.907 1.102 -5.119 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.144 2.402 -3.540 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -7.966 3.186 -5.726 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.372 3.874 -5.334 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.502 2.538 -6.503 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.597 0.949 -4.898 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.158 0.214 -5.643 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.464 0.004 -3.903 1.00 0.00 H new ATOM 320 N LEU A 657 -2.536 0.810 -2.894 1.00 0.00 N ATOM 321 CA LEU A 657 -1.186 0.275 -3.021 1.00 0.00 C ATOM 322 C LEU A 657 -1.008 -0.966 -2.151 1.00 0.00 C ATOM 323 O LEU A 657 -0.573 -2.015 -2.628 1.00 0.00 O ATOM 324 CB LEU A 657 -0.156 1.336 -2.631 1.00 0.00 C ATOM 325 CG LEU A 657 0.175 2.375 -3.703 1.00 0.00 C ATOM 326 CD1 LEU A 657 1.137 3.419 -3.156 1.00 0.00 C ATOM 327 CD2 LEU A 657 0.761 1.702 -4.935 1.00 0.00 C ATOM 0 H LEU A 657 -2.578 1.775 -2.567 1.00 0.00 H new ATOM 0 HA LEU A 657 -1.031 -0.008 -4.062 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.520 1.859 -1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.767 0.831 -2.346 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.748 2.877 -3.992 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.361 4.150 -3.933 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.681 3.923 -2.304 1.00 0.00 H new ATOM 0 HD13 LEU A 657 2.059 2.933 -2.838 1.00 0.00 H new ATOM 0 HD21 LEU A 657 0.990 2.457 -5.687 1.00 0.00 H new ATOM 0 HD22 LEU A 657 1.674 1.173 -4.661 1.00 0.00 H new ATOM 0 HD23 LEU A 657 0.039 0.993 -5.341 1.00 0.00 H new ATOM 339 N LEU A 658 -1.348 -0.840 -0.873 1.00 0.00 N ATOM 340 CA LEU A 658 -1.229 -1.952 0.064 1.00 0.00 C ATOM 341 C LEU A 658 -2.007 -3.167 -0.431 1.00 0.00 C ATOM 342 O LEU A 658 -1.509 -4.292 -0.399 1.00 0.00 O ATOM 343 CB LEU A 658 -1.734 -1.536 1.446 1.00 0.00 C ATOM 344 CG LEU A 658 -0.756 -0.733 2.305 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.498 0.013 3.403 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.305 -1.646 2.901 1.00 0.00 C ATOM 0 H LEU A 658 -1.708 0.021 -0.462 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.176 -2.224 0.136 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.641 -0.946 1.317 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -2.014 -2.436 1.994 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.260 -0.001 1.668 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.786 0.579 4.004 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.219 0.697 2.955 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -2.022 -0.701 4.038 1.00 0.00 H new ATOM 0 HD21 LEU A 658 0.992 -1.057 3.509 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.174 -2.402 3.523 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.858 -2.134 2.098 1.00 0.00 H new ATOM 358 N VAL A 659 -3.233 -2.931 -0.889 1.00 0.00 N ATOM 359 CA VAL A 659 -4.080 -4.005 -1.394 1.00 0.00 C ATOM 360 C VAL A 659 -3.452 -4.673 -2.613 1.00 0.00 C ATOM 361 O VAL A 659 -3.566 -5.885 -2.797 1.00 0.00 O ATOM 362 CB VAL A 659 -5.480 -3.486 -1.771 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.336 -4.614 -2.327 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.150 -2.841 -0.567 1.00 0.00 C ATOM 0 H VAL A 659 -3.661 -2.006 -0.921 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.176 -4.736 -0.591 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.371 -2.729 -2.547 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.322 -4.228 -2.588 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.861 -5.027 -3.217 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.440 -5.396 -1.575 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.138 -2.480 -0.851 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.248 -3.576 0.232 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.544 -2.005 -0.218 1.00 0.00 H new ATOM 374 N VAL A 660 -2.790 -3.874 -3.443 1.00 0.00 N ATOM 375 CA VAL A 660 -2.142 -4.388 -4.644 1.00 0.00 C ATOM 376 C VAL A 660 -1.006 -5.340 -4.291 1.00 0.00 C ATOM 377 O VAL A 660 -0.868 -6.408 -4.888 1.00 0.00 O ATOM 378 CB VAL A 660 -1.588 -3.245 -5.515 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.761 -3.802 -6.664 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.722 -2.375 -6.036 1.00 0.00 C ATOM 0 H VAL A 660 -2.688 -2.868 -3.306 1.00 0.00 H new ATOM 0 HA VAL A 660 -2.902 -4.929 -5.208 1.00 0.00 H new ATOM 0 HB VAL A 660 -0.938 -2.624 -4.899 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.378 -2.980 -7.269 1.00 0.00 H new ATOM 0 HG12 VAL A 660 0.073 -4.379 -6.265 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.385 -4.447 -7.282 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.313 -1.572 -6.649 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.399 -2.982 -6.637 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.268 -1.947 -5.195 1.00 0.00 H new ATOM 390 N ALA A 661 -0.192 -4.947 -3.316 1.00 0.00 N ATOM 391 CA ALA A 661 0.932 -5.767 -2.882 1.00 0.00 C ATOM 392 C ALA A 661 0.455 -7.113 -2.346 1.00 0.00 C ATOM 393 O ALA A 661 0.998 -8.160 -2.697 1.00 0.00 O ATOM 394 CB ALA A 661 1.742 -5.033 -1.824 1.00 0.00 C ATOM 0 H ALA A 661 -0.290 -4.066 -2.812 1.00 0.00 H new ATOM 0 HA ALA A 661 1.569 -5.955 -3.747 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.578 -5.657 -1.509 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.122 -4.099 -2.239 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.107 -4.816 -0.965 1.00 0.00 H new ATOM 400 N LEU A 662 -0.564 -7.077 -1.493 1.00 0.00 N ATOM 401 CA LEU A 662 -1.114 -8.295 -0.908 1.00 0.00 C ATOM 402 C LEU A 662 -1.590 -9.254 -1.994 1.00 0.00 C ATOM 403 O LEU A 662 -1.241 -10.434 -1.990 1.00 0.00 O ATOM 404 CB LEU A 662 -2.272 -7.954 0.031 1.00 0.00 C ATOM 405 CG LEU A 662 -1.883 -7.472 1.429 1.00 0.00 C ATOM 406 CD1 LEU A 662 -3.060 -6.783 2.103 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.388 -8.635 2.277 1.00 0.00 C ATOM 0 H LEU A 662 -1.025 -6.219 -1.192 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.324 -8.785 -0.338 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.881 -7.183 -0.441 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -2.901 -8.838 0.135 1.00 0.00 H new ATOM 0 HG LEU A 662 -1.073 -6.750 1.330 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.764 -6.447 3.097 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.369 -5.925 1.507 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.891 -7.483 2.189 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.116 -8.273 3.268 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.177 -9.381 2.368 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.516 -9.085 1.803 1.00 0.00 H new ATOM 419 N GLY A 663 -2.388 -8.739 -2.924 1.00 0.00 N ATOM 420 CA GLY A 663 -2.897 -9.563 -4.004 1.00 0.00 C ATOM 421 C GLY A 663 -1.789 -10.215 -4.808 1.00 0.00 C ATOM 422 O GLY A 663 -1.801 -11.427 -5.024 1.00 0.00 O ATOM 0 H GLY A 663 -2.691 -7.765 -2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.546 -10.336 -3.592 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.510 -8.951 -4.666 1.00 0.00 H new ATOM 426 N ILE A 664 -0.830 -9.409 -5.253 1.00 0.00 N ATOM 427 CA ILE A 664 0.289 -9.915 -6.037 1.00 0.00 C ATOM 428 C ILE A 664 1.016 -11.035 -5.300 1.00 0.00 C ATOM 429 O ILE A 664 1.353 -12.062 -5.886 1.00 0.00 O ATOM 430 CB ILE A 664 1.295 -8.797 -6.370 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.612 -7.691 -7.177 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.482 -9.363 -7.134 1.00 0.00 C ATOM 433 CD1 ILE A 664 1.320 -6.357 -7.092 1.00 0.00 C ATOM 0 H ILE A 664 -0.806 -8.403 -5.084 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.128 -10.306 -6.965 1.00 0.00 H new ATOM 0 HB ILE A 664 1.661 -8.367 -5.437 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.555 -7.997 -8.222 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.412 -7.573 -6.823 1.00 0.00 H new ATOM 0 HG21 ILE A 664 3.184 -8.561 -7.362 1.00 0.00 H new ATOM 0 HG22 ILE A 664 2.979 -10.118 -6.526 1.00 0.00 H new ATOM 0 HG23 ILE A 664 2.135 -9.816 -8.063 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.781 -5.620 -7.688 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.354 -6.029 -6.053 1.00 0.00 H new ATOM 0 HD13 ILE A 664 2.336 -6.459 -7.474 1.00 0.00 H new ATOM 445 N GLY A 665 1.252 -10.829 -4.008 1.00 0.00 N ATOM 446 CA GLY A 665 1.936 -11.830 -3.210 1.00 0.00 C ATOM 447 C GLY A 665 1.227 -13.170 -3.229 1.00 0.00 C ATOM 448 O GLY A 665 1.848 -14.205 -3.473 1.00 0.00 O ATOM 0 H GLY A 665 0.982 -9.987 -3.500 1.00 0.00 H new ATOM 0 HA2 GLY A 665 2.953 -11.955 -3.583 1.00 0.00 H new ATOM 0 HA3 GLY A 665 2.015 -11.479 -2.181 1.00 0.00 H new ATOM 452 N LEU A 666 -0.076 -13.152 -2.970 1.00 0.00 N ATOM 453 CA LEU A 666 -0.870 -14.375 -2.957 1.00 0.00 C ATOM 454 C LEU A 666 -1.004 -14.953 -4.362 1.00 0.00 C ATOM 455 O LEU A 666 -1.075 -16.169 -4.541 1.00 0.00 O ATOM 456 CB LEU A 666 -2.256 -14.100 -2.372 1.00 0.00 C ATOM 457 CG LEU A 666 -2.285 -13.423 -1.002 1.00 0.00 C ATOM 458 CD1 LEU A 666 -3.699 -13.409 -0.442 1.00 0.00 C ATOM 459 CD2 LEU A 666 -1.335 -14.123 -0.041 1.00 0.00 C ATOM 0 H LEU A 666 -0.605 -12.304 -2.766 1.00 0.00 H new ATOM 0 HA LEU A 666 -0.357 -15.105 -2.332 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -2.807 -13.476 -3.075 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -2.791 -15.047 -2.298 1.00 0.00 H new ATOM 0 HG LEU A 666 -1.954 -12.391 -1.121 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -3.699 -12.923 0.534 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.354 -12.861 -1.120 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -4.059 -14.432 -0.338 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -1.369 -13.628 0.929 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -1.635 -15.165 0.073 1.00 0.00 H new ATOM 0 HD23 LEU A 666 -0.320 -14.079 -0.436 1.00 0.00 H new ATOM 932 N VAL B 651 7.638 8.929 -0.615 1.00 0.00 N ATOM 933 CA VAL B 651 8.192 7.784 -1.327 1.00 0.00 C ATOM 934 C VAL B 651 8.637 6.696 -0.355 1.00 0.00 C ATOM 935 O VAL B 651 8.355 5.516 -0.557 1.00 0.00 O ATOM 936 CB VAL B 651 9.389 8.194 -2.205 1.00 0.00 C ATOM 937 CG1 VAL B 651 9.974 6.980 -2.911 1.00 0.00 C ATOM 938 CG2 VAL B 651 8.973 9.256 -3.210 1.00 0.00 C ATOM 0 HA VAL B 651 7.399 7.395 -1.966 1.00 0.00 H new ATOM 0 HB VAL B 651 10.161 8.617 -1.562 1.00 0.00 H new ATOM 0 HG11 VAL B 651 10.819 7.289 -3.527 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.311 6.255 -2.170 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.212 6.524 -3.543 1.00 0.00 H new ATOM 0 HG21 VAL B 651 9.831 9.534 -3.822 1.00 0.00 H new ATOM 0 HG22 VAL B 651 8.183 8.862 -3.850 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.606 10.135 -2.680 1.00 0.00 H new ATOM 948 N GLY B 652 9.335 7.103 0.701 1.00 0.00 N ATOM 949 CA GLY B 652 9.808 6.151 1.689 1.00 0.00 C ATOM 950 C GLY B 652 8.676 5.384 2.343 1.00 0.00 C ATOM 951 O GLY B 652 8.785 4.180 2.572 1.00 0.00 O ATOM 0 H GLY B 652 9.581 8.075 0.890 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.492 5.448 1.213 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.375 6.679 2.455 1.00 0.00 H new ATOM 955 N ALA B 653 7.587 6.083 2.646 1.00 0.00 N ATOM 956 CA ALA B 653 6.431 5.460 3.278 1.00 0.00 C ATOM 957 C ALA B 653 5.684 4.565 2.295 1.00 0.00 C ATOM 958 O ALA B 653 5.329 3.431 2.618 1.00 0.00 O ATOM 959 CB ALA B 653 5.499 6.524 3.839 1.00 0.00 C ATOM 0 H ALA B 653 7.481 7.081 2.464 1.00 0.00 H new ATOM 0 HA ALA B 653 6.788 4.836 4.098 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.640 6.044 4.308 1.00 0.00 H new ATOM 0 HB2 ALA B 653 6.031 7.120 4.580 1.00 0.00 H new ATOM 0 HB3 ALA B 653 5.157 7.171 3.031 1.00 0.00 H new ATOM 965 N LEU B 654 5.449 5.081 1.093 1.00 0.00 N ATOM 966 CA LEU B 654 4.743 4.328 0.062 1.00 0.00 C ATOM 967 C LEU B 654 5.443 3.002 -0.219 1.00 0.00 C ATOM 968 O LEU B 654 4.805 1.950 -0.273 1.00 0.00 O ATOM 969 CB LEU B 654 4.649 5.151 -1.224 1.00 0.00 C ATOM 970 CG LEU B 654 3.708 6.355 -1.183 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.117 7.388 -2.221 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.268 5.915 -1.404 1.00 0.00 C ATOM 0 H LEU B 654 5.737 6.017 0.809 1.00 0.00 H new ATOM 0 HA LEU B 654 3.737 4.117 0.425 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.648 5.505 -1.479 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.328 4.492 -2.031 1.00 0.00 H new ATOM 0 HG LEU B 654 3.779 6.814 -0.197 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.436 8.238 -2.177 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.133 7.726 -2.017 1.00 0.00 H new ATOM 0 HD13 LEU B 654 4.076 6.941 -3.214 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.613 6.785 -1.371 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.181 5.431 -2.377 1.00 0.00 H new ATOM 0 HD23 LEU B 654 1.978 5.213 -0.622 1.00 0.00 H new ATOM 984 N LEU B 655 6.758 3.059 -0.396 1.00 0.00 N ATOM 985 CA LEU B 655 7.546 1.862 -0.669 1.00 0.00 C ATOM 986 C LEU B 655 7.482 0.889 0.503 1.00 0.00 C ATOM 987 O LEU B 655 7.268 -0.310 0.318 1.00 0.00 O ATOM 988 CB LEU B 655 9.001 2.240 -0.955 1.00 0.00 C ATOM 989 CG LEU B 655 9.263 2.943 -2.287 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.736 3.293 -2.425 1.00 0.00 C ATOM 991 CD2 LEU B 655 8.809 2.071 -3.449 1.00 0.00 C ATOM 0 H LEU B 655 7.301 3.921 -0.355 1.00 0.00 H new ATOM 0 HA LEU B 655 7.125 1.372 -1.547 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.352 2.887 -0.151 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.604 1.333 -0.921 1.00 0.00 H new ATOM 0 HG LEU B 655 8.687 3.868 -2.307 1.00 0.00 H new ATOM 0 HD11 LEU B 655 10.903 3.793 -3.379 1.00 0.00 H new ATOM 0 HD12 LEU B 655 11.030 3.956 -1.612 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.332 2.381 -2.383 1.00 0.00 H new ATOM 0 HD21 LEU B 655 9.003 2.587 -4.389 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.357 1.129 -3.433 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.741 1.871 -3.359 1.00 0.00 H new ATOM 1003 N LEU B 656 7.668 1.411 1.710 1.00 0.00 N ATOM 1004 CA LEU B 656 7.629 0.589 2.914 1.00 0.00 C ATOM 1005 C LEU B 656 6.260 -0.062 3.086 1.00 0.00 C ATOM 1006 O LEU B 656 6.158 -1.221 3.490 1.00 0.00 O ATOM 1007 CB LEU B 656 7.961 1.435 4.145 1.00 0.00 C ATOM 1008 CG LEU B 656 9.443 1.741 4.369 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.614 2.776 5.470 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.205 0.468 4.708 1.00 0.00 C ATOM 0 H LEU B 656 7.847 2.400 1.881 1.00 0.00 H new ATOM 0 HA LEU B 656 8.375 -0.199 2.809 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.423 2.380 4.068 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.579 0.922 5.028 1.00 0.00 H new ATOM 0 HG LEU B 656 9.853 2.151 3.446 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.675 2.981 5.615 1.00 0.00 H new ATOM 0 HD12 LEU B 656 9.102 3.696 5.187 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.188 2.394 6.398 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.258 0.705 4.864 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.793 0.029 5.617 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.111 -0.242 3.887 1.00 0.00 H new ATOM 1022 N LEU B 657 5.210 0.690 2.773 1.00 0.00 N ATOM 1023 CA LEU B 657 3.846 0.186 2.890 1.00 0.00 C ATOM 1024 C LEU B 657 3.645 -1.049 2.017 1.00 0.00 C ATOM 1025 O LEU B 657 3.180 -2.087 2.489 1.00 0.00 O ATOM 1026 CB LEU B 657 2.845 1.272 2.495 1.00 0.00 C ATOM 1027 CG LEU B 657 2.530 2.317 3.566 1.00 0.00 C ATOM 1028 CD1 LEU B 657 1.599 3.385 3.013 1.00 0.00 C ATOM 1029 CD2 LEU B 657 1.917 1.656 4.792 1.00 0.00 C ATOM 0 H LEU B 657 5.277 1.651 2.436 1.00 0.00 H new ATOM 0 HA LEU B 657 3.677 -0.095 3.929 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.228 1.788 1.614 1.00 0.00 H new ATOM 0 HB3 LEU B 657 1.913 0.789 2.202 1.00 0.00 H new ATOM 0 HG LEU B 657 3.463 2.796 3.864 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.386 4.120 3.790 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.075 3.879 2.166 1.00 0.00 H new ATOM 0 HD13 LEU B 657 0.668 2.922 2.686 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.699 2.415 5.544 1.00 0.00 H new ATOM 0 HD22 LEU B 657 0.994 1.150 4.509 1.00 0.00 H new ATOM 0 HD23 LEU B 657 2.618 0.929 5.202 1.00 0.00 H new ATOM 1041 N LEU B 658 4.002 -0.930 0.743 1.00 0.00 N ATOM 1042 CA LEU B 658 3.863 -2.038 -0.196 1.00 0.00 C ATOM 1043 C LEU B 658 4.615 -3.269 0.299 1.00 0.00 C ATOM 1044 O LEU B 658 4.104 -4.388 0.238 1.00 0.00 O ATOM 1045 CB LEU B 658 4.382 -1.630 -1.576 1.00 0.00 C ATOM 1046 CG LEU B 658 3.421 -0.811 -2.439 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.177 -0.102 -3.552 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.331 -1.703 -3.016 1.00 0.00 C ATOM 0 H LEU B 658 4.389 -0.078 0.337 1.00 0.00 H new ATOM 0 HA LEU B 658 2.805 -2.288 -0.271 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.298 -1.055 -1.442 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.650 -2.534 -2.123 1.00 0.00 H new ATOM 0 HG LEU B 658 2.950 -0.056 -1.809 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.478 0.476 -4.156 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.920 0.567 -3.118 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.676 -0.840 -4.181 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.656 -1.104 -3.627 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.785 -2.480 -3.631 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.771 -2.165 -2.203 1.00 0.00 H new ATOM 1060 N VAL B 659 5.831 -3.055 0.791 1.00 0.00 N ATOM 1061 CA VAL B 659 6.653 -4.147 1.301 1.00 0.00 C ATOM 1062 C VAL B 659 6.004 -4.803 2.514 1.00 0.00 C ATOM 1063 O VAL B 659 6.091 -6.017 2.698 1.00 0.00 O ATOM 1064 CB VAL B 659 8.061 -3.657 1.687 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.913 -4.816 2.179 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.723 -2.959 0.509 1.00 0.00 C ATOM 0 H VAL B 659 6.269 -2.136 0.847 1.00 0.00 H new ATOM 0 HA VAL B 659 6.739 -4.880 0.499 1.00 0.00 H new ATOM 0 HB VAL B 659 7.967 -2.937 2.500 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.904 -4.451 2.447 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.444 -5.267 3.053 1.00 0.00 H new ATOM 0 HG13 VAL B 659 9.003 -5.562 1.390 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.717 -2.619 0.799 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.807 -3.655 -0.326 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.120 -2.102 0.208 1.00 0.00 H new ATOM 1076 N VAL B 660 5.352 -3.991 3.341 1.00 0.00 N ATOM 1077 CA VAL B 660 4.686 -4.493 4.537 1.00 0.00 C ATOM 1078 C VAL B 660 3.526 -5.413 4.176 1.00 0.00 C ATOM 1079 O VAL B 660 3.333 -6.459 4.795 1.00 0.00 O ATOM 1080 CB VAL B 660 4.160 -3.339 5.412 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.306 -3.878 6.549 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.315 -2.508 5.949 1.00 0.00 C ATOM 0 H VAL B 660 5.271 -2.983 3.204 1.00 0.00 H new ATOM 0 HA VAL B 660 5.430 -5.057 5.100 1.00 0.00 H new ATOM 0 HB VAL B 660 3.535 -2.694 4.795 1.00 0.00 H new ATOM 0 HG11 VAL B 660 2.943 -3.049 7.156 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.458 -4.426 6.139 1.00 0.00 H new ATOM 0 HG13 VAL B 660 3.904 -4.547 7.168 1.00 0.00 H new ATOM 0 HG21 VAL B 660 4.925 -1.698 6.565 1.00 0.00 H new ATOM 0 HG22 VAL B 660 5.968 -3.139 6.551 1.00 0.00 H new ATOM 0 HG23 VAL B 660 5.881 -2.091 5.116 1.00 0.00 H new ATOM 1092 N ALA B 661 2.755 -5.015 3.169 1.00 0.00 N ATOM 1093 CA ALA B 661 1.614 -5.805 2.722 1.00 0.00 C ATOM 1094 C ALA B 661 2.061 -7.162 2.189 1.00 0.00 C ATOM 1095 O ALA B 661 1.493 -8.197 2.541 1.00 0.00 O ATOM 1096 CB ALA B 661 0.832 -5.049 1.659 1.00 0.00 C ATOM 0 H ALA B 661 2.900 -4.150 2.647 1.00 0.00 H new ATOM 0 HA ALA B 661 0.964 -5.977 3.580 1.00 0.00 H new ATOM 0 HB1 ALA B 661 -0.017 -5.651 1.335 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.472 -4.107 2.073 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.480 -4.846 0.806 1.00 0.00 H new ATOM 1102 N LEU B 662 3.081 -7.151 1.338 1.00 0.00 N ATOM 1103 CA LEU B 662 3.604 -8.382 0.754 1.00 0.00 C ATOM 1104 C LEU B 662 4.073 -9.343 1.842 1.00 0.00 C ATOM 1105 O LEU B 662 3.737 -10.527 1.825 1.00 0.00 O ATOM 1106 CB LEU B 662 4.759 -8.067 -0.198 1.00 0.00 C ATOM 1107 CG LEU B 662 4.366 -7.554 -1.584 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.548 -6.873 -2.256 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.845 -8.695 -2.446 1.00 0.00 C ATOM 0 H LEU B 662 3.562 -6.304 1.037 1.00 0.00 H new ATOM 0 HA LEU B 662 2.801 -8.861 0.194 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.400 -7.323 0.274 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.357 -8.970 -0.323 1.00 0.00 H new ATOM 0 HG LEU B 662 3.569 -6.820 -1.467 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.249 -6.514 -3.241 1.00 0.00 H new ATOM 0 HD12 LEU B 662 5.877 -6.031 -1.647 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.366 -7.585 -2.362 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.570 -8.312 -3.429 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.622 -9.452 -2.556 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.970 -9.139 -1.972 1.00 0.00 H new