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 -165:sc= -0.231 (180deg=-0.835) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -4.325 10.814 -1.274 1.00 0.00 N ATOM 214 CA MET A 650 -3.226 10.063 -0.679 1.00 0.00 C ATOM 215 C MET A 650 -3.742 8.816 0.032 1.00 0.00 C ATOM 216 O MET A 650 -3.227 7.716 -0.171 1.00 0.00 O ATOM 217 CB MET A 650 -2.453 10.942 0.306 1.00 0.00 C ATOM 218 CG MET A 650 -1.794 12.148 -0.344 1.00 0.00 C ATOM 219 SD MET A 650 -0.662 11.690 -1.670 1.00 0.00 S ATOM 220 CE MET A 650 0.296 10.406 -0.869 1.00 0.00 C ATOM 0 HA MET A 650 -2.556 9.752 -1.481 1.00 0.00 H new ATOM 0 HB2 MET A 650 -3.134 11.286 1.085 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.688 10.339 0.795 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.565 12.808 -0.741 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.251 12.713 0.414 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.197 10.208 -1.450 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.575 10.732 0.133 1.00 0.00 H new ATOM 0 HE3 MET A 650 -0.300 9.496 -0.802 1.00 0.00 H new ATOM 230 N VAL A 651 -4.761 8.994 0.867 1.00 0.00 N ATOM 231 CA VAL A 651 -5.347 7.883 1.607 1.00 0.00 C ATOM 232 C VAL A 651 -5.873 6.809 0.661 1.00 0.00 C ATOM 233 O VAL A 651 -5.633 5.620 0.861 1.00 0.00 O ATOM 234 CB VAL A 651 -6.495 8.358 2.517 1.00 0.00 C ATOM 235 CG1 VAL A 651 -7.111 7.182 3.259 1.00 0.00 C ATOM 236 CG2 VAL A 651 -5.999 9.415 3.492 1.00 0.00 C ATOM 0 H VAL A 651 -5.198 9.898 1.048 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.554 7.461 2.225 1.00 0.00 H new ATOM 0 HB VAL A 651 -7.268 8.807 1.893 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -7.920 7.538 3.897 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.505 6.464 2.540 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.350 6.700 3.873 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -6.823 9.739 4.127 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.207 8.995 4.112 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.611 10.269 2.937 1.00 0.00 H new ATOM 246 N GLY A 652 -6.593 7.239 -0.371 1.00 0.00 N ATOM 247 CA GLY A 652 -7.143 6.301 -1.333 1.00 0.00 C ATOM 248 C GLY A 652 -6.067 5.518 -2.058 1.00 0.00 C ATOM 249 O GLY A 652 -6.215 4.319 -2.294 1.00 0.00 O ATOM 0 H GLY A 652 -6.805 8.219 -0.558 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.809 5.608 -0.820 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.746 6.843 -2.061 1.00 0.00 H new ATOM 253 N ALA A 653 -4.981 6.197 -2.415 1.00 0.00 N ATOM 254 CA ALA A 653 -3.876 5.557 -3.118 1.00 0.00 C ATOM 255 C ALA A 653 -3.097 4.633 -2.189 1.00 0.00 C ATOM 256 O ALA A 653 -2.778 3.499 -2.548 1.00 0.00 O ATOM 257 CB ALA A 653 -2.953 6.607 -3.718 1.00 0.00 C ATOM 0 H ALA A 653 -4.843 7.190 -2.229 1.00 0.00 H new ATOM 0 HA ALA A 653 -4.292 4.952 -3.924 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -2.132 6.115 -4.240 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -3.512 7.224 -4.421 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -2.552 7.236 -2.923 1.00 0.00 H new ATOM 263 N LEU A 654 -2.792 5.124 -0.993 1.00 0.00 N ATOM 264 CA LEU A 654 -2.048 4.342 -0.011 1.00 0.00 C ATOM 265 C LEU A 654 -2.748 3.017 0.273 1.00 0.00 C ATOM 266 O LEU A 654 -2.118 1.958 0.275 1.00 0.00 O ATOM 267 CB LEU A 654 -1.889 5.136 1.287 1.00 0.00 C ATOM 268 CG LEU A 654 -0.904 6.304 1.243 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.250 7.335 2.305 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.523 5.806 1.426 1.00 0.00 C ATOM 0 H LEU A 654 -3.048 6.060 -0.679 1.00 0.00 H new ATOM 0 HA LEU A 654 -1.062 4.130 -0.423 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -2.867 5.522 1.575 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.573 4.450 2.073 1.00 0.00 H new ATOM 0 HG LEU A 654 -0.979 6.780 0.265 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.538 8.159 2.258 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.256 7.715 2.129 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.204 6.872 3.291 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.210 6.651 1.392 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.612 5.304 2.389 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.769 5.106 0.628 1.00 0.00 H new ATOM 282 N LEU A 655 -4.054 3.082 0.509 1.00 0.00 N ATOM 283 CA LEU A 655 -4.841 1.886 0.792 1.00 0.00 C ATOM 284 C LEU A 655 -4.835 0.936 -0.402 1.00 0.00 C ATOM 285 O LEU A 655 -4.609 -0.265 -0.251 1.00 0.00 O ATOM 286 CB LEU A 655 -6.278 2.270 1.146 1.00 0.00 C ATOM 287 CG LEU A 655 -6.479 2.942 2.505 1.00 0.00 C ATOM 288 CD1 LEU A 655 -7.942 3.301 2.712 1.00 0.00 C ATOM 289 CD2 LEU A 655 -5.986 2.037 3.624 1.00 0.00 C ATOM 0 H LEU A 655 -4.590 3.950 0.510 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.389 1.375 1.642 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.655 2.940 0.373 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -6.892 1.370 1.114 1.00 0.00 H new ATOM 0 HG LEU A 655 -5.895 3.862 2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -8.066 3.778 3.684 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -8.263 3.987 1.928 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.548 2.396 2.672 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.136 2.531 4.584 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.543 1.100 3.606 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -4.925 1.831 3.484 1.00 0.00 H new ATOM 301 N LEU A 656 -5.082 1.482 -1.587 1.00 0.00 N ATOM 302 CA LEU A 656 -5.103 0.683 -2.808 1.00 0.00 C ATOM 303 C LEU A 656 -3.751 0.018 -3.047 1.00 0.00 C ATOM 304 O LEU A 656 -3.682 -1.136 -3.472 1.00 0.00 O ATOM 305 CB LEU A 656 -5.473 1.559 -4.007 1.00 0.00 C ATOM 306 CG LEU A 656 -6.961 1.864 -4.181 1.00 0.00 C ATOM 307 CD1 LEU A 656 -7.163 2.961 -5.215 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.720 0.607 -4.579 1.00 0.00 C ATOM 0 H LEU A 656 -5.271 2.474 -1.729 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.855 -0.097 -2.690 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.937 2.504 -3.921 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -5.114 1.071 -4.913 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.355 2.215 -3.227 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -8.228 3.165 -5.326 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.652 3.867 -4.889 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.754 2.638 -6.172 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.777 0.843 -4.698 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.325 0.226 -5.521 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.602 -0.150 -3.803 1.00 0.00 H new ATOM 320 N LEU A 657 -2.679 0.752 -2.769 1.00 0.00 N ATOM 321 CA LEU A 657 -1.328 0.233 -2.951 1.00 0.00 C ATOM 322 C LEU A 657 -1.108 -1.018 -2.108 1.00 0.00 C ATOM 323 O LEU A 657 -0.676 -2.054 -2.616 1.00 0.00 O ATOM 324 CB LEU A 657 -0.296 1.300 -2.581 1.00 0.00 C ATOM 325 CG LEU A 657 -0.010 2.356 -3.650 1.00 0.00 C ATOM 326 CD1 LEU A 657 0.985 3.383 -3.132 1.00 0.00 C ATOM 327 CD2 LEU A 657 0.510 1.700 -4.921 1.00 0.00 C ATOM 0 H LEU A 657 -2.719 1.708 -2.417 1.00 0.00 H new ATOM 0 HA LEU A 657 -1.205 -0.033 -4.001 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.636 1.808 -1.679 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.640 0.801 -2.332 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.942 2.870 -3.885 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.177 4.126 -3.906 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.574 3.875 -2.250 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.918 2.885 -2.868 1.00 0.00 H new ATOM 0 HD21 LEU A 657 0.708 2.466 -5.671 1.00 0.00 H new ATOM 0 HD22 LEU A 657 1.431 1.160 -4.701 1.00 0.00 H new ATOM 0 HD23 LEU A 657 -0.236 1.003 -5.302 1.00 0.00 H new ATOM 339 N LEU A 658 -1.408 -0.916 -0.818 1.00 0.00 N ATOM 340 CA LEU A 658 -1.244 -2.041 0.097 1.00 0.00 C ATOM 341 C LEU A 658 -2.020 -3.259 -0.394 1.00 0.00 C ATOM 342 O LEU A 658 -1.507 -4.378 -0.389 1.00 0.00 O ATOM 343 CB LEU A 658 -1.713 -1.654 1.501 1.00 0.00 C ATOM 344 CG LEU A 658 -0.724 -0.846 2.340 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.442 -0.142 3.481 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.380 -1.746 2.877 1.00 0.00 C ATOM 0 H LEU A 658 -1.766 -0.066 -0.382 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.185 -2.298 0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.635 -1.079 1.409 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -1.959 -2.566 2.044 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.270 -0.088 1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.722 0.428 4.067 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.195 0.533 3.075 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -1.924 -0.882 4.119 1.00 0.00 H new ATOM 0 HD21 LEU A 658 1.075 -1.154 3.472 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.057 -2.526 3.500 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.914 -2.203 2.044 1.00 0.00 H new ATOM 358 N VAL A 659 -3.260 -3.033 -0.818 1.00 0.00 N ATOM 359 CA VAL A 659 -4.106 -4.112 -1.315 1.00 0.00 C ATOM 360 C VAL A 659 -3.498 -4.760 -2.554 1.00 0.00 C ATOM 361 O VAL A 659 -3.590 -5.974 -2.741 1.00 0.00 O ATOM 362 CB VAL A 659 -5.519 -3.604 -1.656 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.388 -4.744 -2.165 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.153 -2.940 -0.443 1.00 0.00 C ATOM 0 H VAL A 659 -3.701 -2.113 -0.827 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.176 -4.853 -0.518 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.438 -2.860 -2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.383 -4.366 -2.401 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.940 -5.171 -3.062 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.465 -5.514 -1.397 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.151 -2.587 -0.702 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.223 -3.661 0.371 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.540 -2.096 -0.128 1.00 0.00 H new ATOM 374 N VAL A 660 -2.877 -3.943 -3.399 1.00 0.00 N ATOM 375 CA VAL A 660 -2.252 -4.438 -4.620 1.00 0.00 C ATOM 376 C VAL A 660 -1.094 -5.377 -4.303 1.00 0.00 C ATOM 377 O VAL A 660 -0.988 -6.462 -4.874 1.00 0.00 O ATOM 378 CB VAL A 660 -1.735 -3.279 -5.494 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.962 -3.816 -6.689 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.888 -2.398 -5.947 1.00 0.00 C ATOM 0 H VAL A 660 -2.793 -2.936 -3.261 1.00 0.00 H new ATOM 0 HA VAL A 660 -3.018 -4.985 -5.170 1.00 0.00 H new ATOM 0 HB VAL A 660 -1.057 -2.670 -4.896 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.604 -2.983 -7.295 1.00 0.00 H new ATOM 0 HG12 VAL A 660 -0.112 -4.402 -6.339 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.615 -4.448 -7.290 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.504 -1.585 -6.563 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.593 -2.992 -6.528 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.394 -1.985 -5.075 1.00 0.00 H new ATOM 390 N ALA A 661 -0.227 -4.953 -3.389 1.00 0.00 N ATOM 391 CA ALA A 661 0.922 -5.757 -2.994 1.00 0.00 C ATOM 392 C ALA A 661 0.483 -7.116 -2.458 1.00 0.00 C ATOM 393 O ALA A 661 1.049 -8.149 -2.818 1.00 0.00 O ATOM 394 CB ALA A 661 1.750 -5.019 -1.953 1.00 0.00 C ATOM 0 H ALA A 661 -0.299 -4.056 -2.908 1.00 0.00 H new ATOM 0 HA ALA A 661 1.537 -5.926 -3.878 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.605 -5.632 -1.667 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.103 -4.076 -2.370 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.136 -4.820 -1.074 1.00 0.00 H new ATOM 400 N LEU A 662 -0.527 -7.107 -1.595 1.00 0.00 N ATOM 401 CA LEU A 662 -1.042 -8.340 -1.008 1.00 0.00 C ATOM 402 C LEU A 662 -1.469 -9.323 -2.093 1.00 0.00 C ATOM 403 O LEU A 662 -1.069 -10.486 -2.084 1.00 0.00 O ATOM 404 CB LEU A 662 -2.224 -8.034 -0.086 1.00 0.00 C ATOM 405 CG LEU A 662 -1.871 -7.509 1.306 1.00 0.00 C ATOM 406 CD1 LEU A 662 -3.063 -6.797 1.926 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.402 -8.646 2.202 1.00 0.00 C ATOM 0 H LEU A 662 -1.005 -6.261 -1.286 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.243 -8.797 -0.424 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.862 -7.300 -0.578 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -2.814 -8.943 0.029 1.00 0.00 H new ATOM 0 HG LEU A 662 -1.056 -6.792 1.207 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.793 -6.430 2.916 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.354 -5.957 1.295 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.898 -7.492 2.012 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.155 -8.254 3.189 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.196 -9.387 2.295 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.519 -9.113 1.766 1.00 0.00 H new ATOM 419 N GLY A 663 -2.284 -8.845 -3.029 1.00 0.00 N ATOM 420 CA GLY A 663 -2.751 -9.695 -4.109 1.00 0.00 C ATOM 421 C GLY A 663 -1.617 -10.210 -4.973 1.00 0.00 C ATOM 422 O GLY A 663 -1.489 -11.416 -5.185 1.00 0.00 O ATOM 0 H GLY A 663 -2.629 -7.885 -3.059 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.298 -10.540 -3.691 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.452 -9.137 -4.730 1.00 0.00 H new ATOM 426 N ILE A 664 -0.793 -9.296 -5.473 1.00 0.00 N ATOM 427 CA ILE A 664 0.335 -9.665 -6.318 1.00 0.00 C ATOM 428 C ILE A 664 1.264 -10.639 -5.601 1.00 0.00 C ATOM 429 O ILE A 664 1.816 -11.552 -6.213 1.00 0.00 O ATOM 430 CB ILE A 664 1.143 -8.427 -6.752 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.257 -7.467 -7.549 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.353 -8.846 -7.574 1.00 0.00 C ATOM 433 CD1 ILE A 664 0.925 -6.146 -7.859 1.00 0.00 C ATOM 0 H ILE A 664 -0.886 -8.294 -5.307 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.079 -10.147 -7.204 1.00 0.00 H new ATOM 0 HB ILE A 664 1.496 -7.910 -5.860 1.00 0.00 H new ATOM 0 HG12 ILE A 664 -0.035 -7.946 -8.484 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.658 -7.279 -6.988 1.00 0.00 H new ATOM 0 HG21 ILE A 664 2.914 -7.961 -7.873 1.00 0.00 H new ATOM 0 HG22 ILE A 664 2.992 -9.495 -6.976 1.00 0.00 H new ATOM 0 HG23 ILE A 664 2.021 -9.383 -8.463 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.240 -5.516 -8.426 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.192 -5.646 -6.928 1.00 0.00 H new ATOM 0 HD13 ILE A 664 1.825 -6.323 -8.447 1.00 0.00 H new ATOM 445 N GLY A 665 1.431 -10.438 -4.297 1.00 0.00 N ATOM 446 CA GLY A 665 2.292 -11.306 -3.517 1.00 0.00 C ATOM 447 C GLY A 665 1.820 -12.747 -3.521 1.00 0.00 C ATOM 448 O GLY A 665 2.596 -13.662 -3.800 1.00 0.00 O ATOM 0 H GLY A 665 0.985 -9.689 -3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 665 3.306 -11.258 -3.913 1.00 0.00 H new ATOM 0 HA3 GLY A 665 2.334 -10.943 -2.490 1.00 0.00 H new ATOM 452 N LEU A 666 0.545 -12.950 -3.209 1.00 0.00 N ATOM 453 CA LEU A 666 -0.030 -14.290 -3.175 1.00 0.00 C ATOM 454 C LEU A 666 0.022 -14.940 -4.555 1.00 0.00 C ATOM 455 O LEU A 666 0.144 -16.159 -4.675 1.00 0.00 O ATOM 456 CB LEU A 666 -1.477 -14.234 -2.680 1.00 0.00 C ATOM 457 CG LEU A 666 -1.687 -13.633 -1.290 1.00 0.00 C ATOM 458 CD1 LEU A 666 -3.125 -13.828 -0.836 1.00 0.00 C ATOM 459 CD2 LEU A 666 -0.721 -14.250 -0.290 1.00 0.00 C ATOM 0 H LEU A 666 -0.110 -12.204 -2.976 1.00 0.00 H new ATOM 0 HA LEU A 666 0.560 -14.894 -2.486 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -2.063 -13.657 -3.396 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -1.880 -15.247 -2.681 1.00 0.00 H new ATOM 0 HG LEU A 666 -1.487 -12.563 -1.344 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -3.256 -13.394 0.155 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -3.798 -13.337 -1.539 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -3.353 -14.893 -0.799 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -0.885 -13.810 0.694 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -0.888 -15.326 -0.239 1.00 0.00 H new ATOM 0 HD23 LEU A 666 0.304 -14.057 -0.607 1.00 0.00 H new ATOM 932 N VAL B 651 7.646 8.825 -0.942 1.00 0.00 N ATOM 933 CA VAL B 651 8.201 7.704 -1.690 1.00 0.00 C ATOM 934 C VAL B 651 8.702 6.611 -0.752 1.00 0.00 C ATOM 935 O VAL B 651 8.427 5.430 -0.955 1.00 0.00 O ATOM 936 CB VAL B 651 9.359 8.154 -2.600 1.00 0.00 C ATOM 937 CG1 VAL B 651 9.958 6.962 -3.331 1.00 0.00 C ATOM 938 CG2 VAL B 651 8.881 9.209 -3.586 1.00 0.00 C ATOM 0 HA VAL B 651 7.396 7.307 -2.308 1.00 0.00 H new ATOM 0 HB VAL B 651 10.137 8.596 -1.978 1.00 0.00 H new ATOM 0 HG11 VAL B 651 10.775 7.299 -3.969 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.338 6.243 -2.605 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.191 6.488 -3.944 1.00 0.00 H new ATOM 0 HG21 VAL B 651 9.712 9.516 -4.221 1.00 0.00 H new ATOM 0 HG22 VAL B 651 8.085 8.795 -4.205 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.504 10.073 -3.040 1.00 0.00 H new ATOM 948 N GLY B 652 9.440 7.016 0.278 1.00 0.00 N ATOM 949 CA GLY B 652 9.967 6.059 1.234 1.00 0.00 C ATOM 950 C GLY B 652 8.874 5.303 1.961 1.00 0.00 C ATOM 951 O GLY B 652 8.987 4.098 2.187 1.00 0.00 O ATOM 0 H GLY B 652 9.682 7.989 0.467 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.612 5.350 0.715 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.588 6.581 1.961 1.00 0.00 H new ATOM 955 N ALA B 653 7.811 6.011 2.331 1.00 0.00 N ATOM 956 CA ALA B 653 6.693 5.399 3.037 1.00 0.00 C ATOM 957 C ALA B 653 5.880 4.504 2.107 1.00 0.00 C ATOM 958 O ALA B 653 5.523 3.381 2.465 1.00 0.00 O ATOM 959 CB ALA B 653 5.805 6.472 3.649 1.00 0.00 C ATOM 0 H ALA B 653 7.701 7.009 2.153 1.00 0.00 H new ATOM 0 HA ALA B 653 7.096 4.777 3.836 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.974 6.001 4.173 1.00 0.00 H new ATOM 0 HB2 ALA B 653 6.387 7.068 4.352 1.00 0.00 H new ATOM 0 HB3 ALA B 653 5.418 7.117 2.860 1.00 0.00 H new ATOM 965 N LEU B 654 5.591 5.008 0.912 1.00 0.00 N ATOM 966 CA LEU B 654 4.820 4.254 -0.070 1.00 0.00 C ATOM 967 C LEU B 654 5.481 2.913 -0.369 1.00 0.00 C ATOM 968 O LEU B 654 4.824 1.871 -0.375 1.00 0.00 O ATOM 969 CB LEU B 654 4.672 5.062 -1.360 1.00 0.00 C ATOM 970 CG LEU B 654 3.747 6.278 -1.289 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.118 7.293 -2.358 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.294 5.852 -1.436 1.00 0.00 C ATOM 0 H LEU B 654 5.879 5.935 0.600 1.00 0.00 H new ATOM 0 HA LEU B 654 3.831 4.065 0.348 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.661 5.401 -1.668 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.305 4.397 -2.142 1.00 0.00 H new ATOM 0 HG LEU B 654 3.870 6.748 -0.313 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.449 8.151 -2.292 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.146 7.622 -2.207 1.00 0.00 H new ATOM 0 HD13 LEU B 654 4.025 6.835 -3.343 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.650 6.730 -1.383 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.155 5.358 -2.398 1.00 0.00 H new ATOM 0 HD23 LEU B 654 2.034 5.163 -0.633 1.00 0.00 H new ATOM 984 N LEU B 655 6.787 2.945 -0.614 1.00 0.00 N ATOM 985 CA LEU B 655 7.539 1.731 -0.912 1.00 0.00 C ATOM 986 C LEU B 655 7.514 0.770 0.273 1.00 0.00 C ATOM 987 O LEU B 655 7.256 -0.424 0.112 1.00 0.00 O ATOM 988 CB LEU B 655 8.985 2.079 -1.271 1.00 0.00 C ATOM 989 CG LEU B 655 9.196 2.760 -2.623 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.664 3.098 -2.827 1.00 0.00 C ATOM 991 CD2 LEU B 655 8.689 1.873 -3.752 1.00 0.00 C ATOM 0 H LEU B 655 7.346 3.798 -0.612 1.00 0.00 H new ATOM 0 HA LEU B 655 7.067 1.240 -1.764 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.385 2.729 -0.493 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.573 1.162 -1.253 1.00 0.00 H new ATOM 0 HG LEU B 655 8.626 3.689 -2.633 1.00 0.00 H new ATOM 0 HD11 LEU B 655 10.795 3.582 -3.795 1.00 0.00 H new ATOM 0 HD12 LEU B 655 10.996 3.771 -2.037 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.256 2.183 -2.796 1.00 0.00 H new ATOM 0 HD21 LEU B 655 8.847 2.374 -4.707 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.232 0.928 -3.744 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.625 1.682 -3.615 1.00 0.00 H new ATOM 1003 N LEU B 656 7.781 1.299 1.462 1.00 0.00 N ATOM 1004 CA LEU B 656 7.787 0.489 2.675 1.00 0.00 C ATOM 1005 C LEU B 656 6.418 -0.140 2.917 1.00 0.00 C ATOM 1006 O LEU B 656 6.318 -1.299 3.319 1.00 0.00 O ATOM 1007 CB LEU B 656 8.189 1.342 3.879 1.00 0.00 C ATOM 1008 CG LEU B 656 9.687 1.601 4.048 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.933 2.592 5.175 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.428 0.298 4.308 1.00 0.00 C ATOM 0 H LEU B 656 7.996 2.285 1.612 1.00 0.00 H new ATOM 0 HA LEU B 656 8.516 -0.311 2.545 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.681 2.303 3.804 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.820 0.856 4.782 1.00 0.00 H new ATOM 0 HG LEU B 656 10.069 2.033 3.123 1.00 0.00 H new ATOM 0 HD11 LEU B 656 11.004 2.764 5.281 1.00 0.00 H new ATOM 0 HD12 LEU B 656 9.435 3.534 4.946 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.537 2.189 6.107 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.492 0.502 4.426 1.00 0.00 H new ATOM 0 HD22 LEU B 656 10.044 -0.164 5.218 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.279 -0.379 3.467 1.00 0.00 H new ATOM 1022 N LEU B 657 5.366 0.632 2.667 1.00 0.00 N ATOM 1023 CA LEU B 657 4.002 0.151 2.855 1.00 0.00 C ATOM 1024 C LEU B 657 3.739 -1.087 2.004 1.00 0.00 C ATOM 1025 O LEU B 657 3.278 -2.112 2.506 1.00 0.00 O ATOM 1026 CB LEU B 657 2.999 1.250 2.502 1.00 0.00 C ATOM 1027 CG LEU B 657 2.748 2.303 3.582 1.00 0.00 C ATOM 1028 CD1 LEU B 657 1.793 3.372 3.074 1.00 0.00 C ATOM 1029 CD2 LEU B 657 2.201 1.653 4.844 1.00 0.00 C ATOM 0 H LEU B 657 5.432 1.594 2.334 1.00 0.00 H new ATOM 0 HA LEU B 657 3.880 -0.120 3.904 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.348 1.757 1.603 1.00 0.00 H new ATOM 0 HB3 LEU B 657 2.048 0.780 2.254 1.00 0.00 H new ATOM 0 HG LEU B 657 3.698 2.779 3.825 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.626 4.113 3.856 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.224 3.859 2.199 1.00 0.00 H new ATOM 0 HD13 LEU B 657 0.843 2.912 2.802 1.00 0.00 H new ATOM 0 HD21 LEU B 657 2.028 2.417 5.602 1.00 0.00 H new ATOM 0 HD22 LEU B 657 1.262 1.149 4.616 1.00 0.00 H new ATOM 0 HD23 LEU B 657 2.921 0.926 5.220 1.00 0.00 H new ATOM 1041 N LEU B 658 4.036 -0.984 0.713 1.00 0.00 N ATOM 1042 CA LEU B 658 3.834 -2.096 -0.209 1.00 0.00 C ATOM 1043 C LEU B 658 4.578 -3.340 0.266 1.00 0.00 C ATOM 1044 O LEU B 658 4.033 -4.444 0.257 1.00 0.00 O ATOM 1045 CB LEU B 658 4.305 -1.712 -1.613 1.00 0.00 C ATOM 1046 CG LEU B 658 3.334 -0.865 -2.438 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.069 -0.156 -3.565 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.211 -1.729 -2.992 1.00 0.00 C ATOM 0 H LEU B 658 4.417 -0.142 0.281 1.00 0.00 H new ATOM 0 HA LEU B 658 2.768 -2.322 -0.238 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.245 -1.167 -1.523 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.518 -2.627 -2.166 1.00 0.00 H new ATOM 0 HG LEU B 658 2.896 -0.110 -1.786 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.362 0.442 -4.141 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.837 0.494 -3.146 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.535 -0.895 -4.217 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.530 -1.110 -3.576 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.631 -2.507 -3.629 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.666 -2.190 -2.168 1.00 0.00 H new ATOM 1060 N VAL B 659 5.827 -3.153 0.683 1.00 0.00 N ATOM 1061 CA VAL B 659 6.645 -4.259 1.165 1.00 0.00 C ATOM 1062 C VAL B 659 6.029 -4.899 2.405 1.00 0.00 C ATOM 1063 O VAL B 659 6.096 -6.114 2.588 1.00 0.00 O ATOM 1064 CB VAL B 659 8.076 -3.796 1.498 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.904 -4.957 2.027 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.732 -3.176 0.273 1.00 0.00 C ATOM 0 H VAL B 659 6.294 -2.246 0.696 1.00 0.00 H new ATOM 0 HA VAL B 659 6.686 -4.995 0.362 1.00 0.00 H new ATOM 0 HB VAL B 659 8.022 -3.036 2.278 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.912 -4.610 2.257 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.441 -5.352 2.931 1.00 0.00 H new ATOM 0 HG13 VAL B 659 8.954 -5.742 1.273 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.742 -2.854 0.525 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.775 -3.913 -0.529 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.149 -2.316 -0.056 1.00 0.00 H new ATOM 1076 N VAL B 660 5.428 -4.072 3.254 1.00 0.00 N ATOM 1077 CA VAL B 660 4.798 -4.556 4.476 1.00 0.00 C ATOM 1078 C VAL B 660 3.623 -5.476 4.162 1.00 0.00 C ATOM 1079 O VAL B 660 3.518 -6.574 4.707 1.00 0.00 O ATOM 1080 CB VAL B 660 4.302 -3.390 5.352 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.530 -3.915 6.553 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.471 -2.524 5.797 1.00 0.00 C ATOM 0 H VAL B 660 5.364 -3.063 3.118 1.00 0.00 H new ATOM 0 HA VAL B 660 5.557 -5.115 5.023 1.00 0.00 H new ATOM 0 HB VAL B 660 3.627 -2.773 4.758 1.00 0.00 H new ATOM 0 HG11 VAL B 660 3.188 -3.077 7.160 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.670 -4.490 6.210 1.00 0.00 H new ATOM 0 HG13 VAL B 660 4.179 -4.555 7.151 1.00 0.00 H new ATOM 0 HG21 VAL B 660 5.103 -1.705 6.415 1.00 0.00 H new ATOM 0 HG22 VAL B 660 6.172 -3.127 6.374 1.00 0.00 H new ATOM 0 HG23 VAL B 660 5.977 -2.118 4.921 1.00 0.00 H new ATOM 1092 N ALA B 661 2.742 -5.020 3.278 1.00 0.00 N ATOM 1093 CA ALA B 661 1.576 -5.803 2.888 1.00 0.00 C ATOM 1094 C ALA B 661 1.988 -7.159 2.326 1.00 0.00 C ATOM 1095 O ALA B 661 1.407 -8.189 2.671 1.00 0.00 O ATOM 1096 CB ALA B 661 0.743 -5.039 1.870 1.00 0.00 C ATOM 0 H ALA B 661 2.814 -4.112 2.818 1.00 0.00 H new ATOM 0 HA ALA B 661 0.972 -5.976 3.779 1.00 0.00 H new ATOM 0 HB1 ALA B 661 -0.124 -5.636 1.588 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.409 -4.097 2.306 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.346 -4.835 0.985 1.00 0.00 H new ATOM 1102 N LEU B 662 2.994 -7.154 1.458 1.00 0.00 N ATOM 1103 CA LEU B 662 3.484 -8.385 0.847 1.00 0.00 C ATOM 1104 C LEU B 662 3.896 -9.395 1.913 1.00 0.00 C ATOM 1105 O LEU B 662 3.476 -10.551 1.883 1.00 0.00 O ATOM 1106 CB LEU B 662 4.669 -8.084 -0.073 1.00 0.00 C ATOM 1107 CG LEU B 662 4.321 -7.552 -1.463 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.516 -6.840 -2.077 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.850 -8.684 -2.365 1.00 0.00 C ATOM 0 H LEU B 662 3.486 -6.311 1.161 1.00 0.00 H new ATOM 0 HA LEU B 662 2.675 -8.817 0.258 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.312 -7.356 0.422 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.253 -8.997 -0.191 1.00 0.00 H new ATOM 0 HG LEU B 662 3.508 -6.832 -1.363 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.249 -6.468 -3.066 1.00 0.00 H new ATOM 0 HD12 LEU B 662 5.807 -6.004 -1.441 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.349 -7.537 -2.164 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.607 -8.287 -3.350 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.641 -9.428 -2.459 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.964 -9.149 -1.933 1.00 0.00 H new