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 -163:sc= -0.176 (180deg=-0.625) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -4.476 10.802 -2.339 1.00 0.00 N ATOM 214 CA MET A 650 -3.442 10.203 -1.504 1.00 0.00 C ATOM 215 C MET A 650 -3.970 8.962 -0.790 1.00 0.00 C ATOM 216 O MET A 650 -3.368 7.891 -0.858 1.00 0.00 O ATOM 217 CB MET A 650 -2.933 11.218 -0.478 1.00 0.00 C ATOM 218 CG MET A 650 -2.185 12.386 -1.099 1.00 0.00 C ATOM 219 SD MET A 650 -0.773 11.859 -2.089 1.00 0.00 S ATOM 220 CE MET A 650 0.166 10.936 -0.876 1.00 0.00 C ATOM 0 HA MET A 650 -2.616 9.905 -2.150 1.00 0.00 H new ATOM 0 HB2 MET A 650 -3.779 11.601 0.093 1.00 0.00 H new ATOM 0 HB3 MET A 650 -2.276 10.710 0.228 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.869 12.959 -1.725 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.841 13.053 -0.309 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.188 10.804 -1.231 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.177 11.481 0.068 1.00 0.00 H new ATOM 0 HE3 MET A 650 -0.295 9.960 -0.725 1.00 0.00 H new ATOM 230 N VAL A 651 -5.099 9.115 -0.105 1.00 0.00 N ATOM 231 CA VAL A 651 -5.709 8.007 0.621 1.00 0.00 C ATOM 232 C VAL A 651 -6.066 6.863 -0.322 1.00 0.00 C ATOM 233 O VAL A 651 -5.814 5.697 -0.022 1.00 0.00 O ATOM 234 CB VAL A 651 -6.978 8.457 1.368 1.00 0.00 C ATOM 235 CG1 VAL A 651 -7.486 7.347 2.276 1.00 0.00 C ATOM 236 CG2 VAL A 651 -6.707 9.725 2.164 1.00 0.00 C ATOM 0 H VAL A 651 -5.610 9.995 -0.038 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.973 7.660 1.347 1.00 0.00 H new ATOM 0 HB VAL A 651 -7.752 8.675 0.633 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -8.383 7.684 2.795 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.722 6.467 1.678 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.717 7.094 3.006 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -7.615 10.028 2.685 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.917 9.536 2.891 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -6.395 10.520 1.487 1.00 0.00 H new ATOM 246 N GLY A 652 -6.655 7.206 -1.464 1.00 0.00 N ATOM 247 CA GLY A 652 -7.036 6.196 -2.434 1.00 0.00 C ATOM 248 C GLY A 652 -5.843 5.445 -2.989 1.00 0.00 C ATOM 249 O GLY A 652 -5.914 4.239 -3.222 1.00 0.00 O ATOM 0 H GLY A 652 -6.875 8.165 -1.734 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.721 5.489 -1.967 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.576 6.670 -3.254 1.00 0.00 H new ATOM 253 N ALA A 653 -4.743 6.160 -3.204 1.00 0.00 N ATOM 254 CA ALA A 653 -3.529 5.553 -3.735 1.00 0.00 C ATOM 255 C ALA A 653 -2.841 4.690 -2.684 1.00 0.00 C ATOM 256 O ALA A 653 -2.434 3.561 -2.962 1.00 0.00 O ATOM 257 CB ALA A 653 -2.580 6.629 -4.241 1.00 0.00 C ATOM 0 H ALA A 653 -4.668 7.160 -3.018 1.00 0.00 H new ATOM 0 HA ALA A 653 -3.809 4.909 -4.569 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -1.677 6.162 -4.635 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -3.067 7.201 -5.031 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -2.315 7.296 -3.420 1.00 0.00 H new ATOM 263 N LEU A 654 -2.714 5.226 -1.475 1.00 0.00 N ATOM 264 CA LEU A 654 -2.074 4.504 -0.381 1.00 0.00 C ATOM 265 C LEU A 654 -2.830 3.219 -0.061 1.00 0.00 C ATOM 266 O LEU A 654 -2.233 2.148 0.060 1.00 0.00 O ATOM 267 CB LEU A 654 -2.000 5.389 0.865 1.00 0.00 C ATOM 268 CG LEU A 654 -0.940 6.491 0.843 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.336 7.630 1.770 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.420 5.931 1.234 1.00 0.00 C ATOM 0 H LEU A 654 -3.046 6.158 -1.228 1.00 0.00 H new ATOM 0 HA LEU A 654 -1.063 4.241 -0.694 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -2.975 5.853 1.015 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.814 4.751 1.729 1.00 0.00 H new ATOM 0 HG LEU A 654 -0.871 6.883 -0.172 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.570 8.405 1.742 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.289 8.049 1.445 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.433 7.253 2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.162 6.729 1.213 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.366 5.512 2.239 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.708 5.150 0.531 1.00 0.00 H new ATOM 282 N LEU A 655 -4.147 3.330 0.072 1.00 0.00 N ATOM 283 CA LEU A 655 -4.986 2.176 0.375 1.00 0.00 C ATOM 284 C LEU A 655 -4.896 1.131 -0.732 1.00 0.00 C ATOM 285 O LEU A 655 -4.734 -0.060 -0.465 1.00 0.00 O ATOM 286 CB LEU A 655 -6.440 2.613 0.563 1.00 0.00 C ATOM 287 CG LEU A 655 -6.761 3.334 1.873 1.00 0.00 C ATOM 288 CD1 LEU A 655 -8.232 3.716 1.926 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.391 2.463 3.065 1.00 0.00 C ATOM 0 H LEU A 655 -4.657 4.208 -0.025 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.625 1.729 1.301 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.711 3.268 -0.265 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -7.076 1.730 0.492 1.00 0.00 H new ATOM 0 HG LEU A 655 -6.168 4.248 1.917 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -8.441 4.228 2.865 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -8.466 4.378 1.092 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.844 2.817 1.859 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.626 2.992 3.989 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.957 1.532 3.025 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.324 2.240 3.036 1.00 0.00 H new ATOM 301 N LEU A 656 -5.000 1.585 -1.976 1.00 0.00 N ATOM 302 CA LEU A 656 -4.928 0.690 -3.126 1.00 0.00 C ATOM 303 C LEU A 656 -3.553 0.036 -3.221 1.00 0.00 C ATOM 304 O LEU A 656 -3.437 -1.143 -3.557 1.00 0.00 O ATOM 305 CB LEU A 656 -5.231 1.457 -4.414 1.00 0.00 C ATOM 306 CG LEU A 656 -6.705 1.758 -4.685 1.00 0.00 C ATOM 307 CD1 LEU A 656 -6.857 2.582 -5.955 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.503 0.467 -4.786 1.00 0.00 C ATOM 0 H LEU A 656 -5.134 2.568 -2.214 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.674 -0.093 -2.993 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.687 2.401 -4.387 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -4.837 0.886 -5.255 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.097 2.339 -3.850 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -7.913 2.787 -6.132 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.319 3.523 -5.845 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.449 2.027 -6.800 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.550 0.701 -4.979 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.110 -0.141 -5.601 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.421 -0.085 -3.850 1.00 0.00 H new ATOM 320 N LEU A 657 -2.514 0.809 -2.922 1.00 0.00 N ATOM 321 CA LEU A 657 -1.146 0.304 -2.972 1.00 0.00 C ATOM 322 C LEU A 657 -0.981 -0.912 -2.067 1.00 0.00 C ATOM 323 O LEU A 657 -0.502 -1.961 -2.499 1.00 0.00 O ATOM 324 CB LEU A 657 -0.162 1.399 -2.557 1.00 0.00 C ATOM 325 CG LEU A 657 0.199 2.420 -3.637 1.00 0.00 C ATOM 326 CD1 LEU A 657 0.754 3.689 -3.007 1.00 0.00 C ATOM 327 CD2 LEU A 657 1.200 1.828 -4.618 1.00 0.00 C ATOM 0 H LEU A 657 -2.593 1.787 -2.643 1.00 0.00 H new ATOM 0 HA LEU A 657 -0.934 0.002 -3.998 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.582 1.934 -1.705 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.756 0.923 -2.213 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.708 2.677 -4.185 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.005 4.404 -3.790 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.005 4.124 -2.345 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.649 3.449 -2.434 1.00 0.00 H new ATOM 0 HD21 LEU A 657 1.445 2.569 -5.379 1.00 0.00 H new ATOM 0 HD22 LEU A 657 2.107 1.542 -4.085 1.00 0.00 H new ATOM 0 HD23 LEU A 657 0.766 0.948 -5.094 1.00 0.00 H new ATOM 339 N LEU A 658 -1.384 -0.766 -0.809 1.00 0.00 N ATOM 340 CA LEU A 658 -1.283 -1.854 0.158 1.00 0.00 C ATOM 341 C LEU A 658 -2.089 -3.066 -0.300 1.00 0.00 C ATOM 342 O LEU A 658 -1.644 -4.206 -0.167 1.00 0.00 O ATOM 343 CB LEU A 658 -1.774 -1.390 1.530 1.00 0.00 C ATOM 344 CG LEU A 658 -0.769 -0.601 2.371 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.486 0.197 3.449 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.259 -1.536 2.990 1.00 0.00 C ATOM 0 H LEU A 658 -1.784 0.095 -0.435 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.235 -2.145 0.233 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.661 -0.773 1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -2.084 -2.267 2.098 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.247 0.098 1.718 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.755 0.752 4.037 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.182 0.895 2.983 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -2.035 -0.483 4.100 1.00 0.00 H new ATOM 0 HD21 LEU A 658 0.966 -0.957 3.585 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.246 -2.260 3.630 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.795 -2.062 2.200 1.00 0.00 H new ATOM 358 N VAL A 659 -3.275 -2.811 -0.842 1.00 0.00 N ATOM 359 CA VAL A 659 -4.142 -3.880 -1.323 1.00 0.00 C ATOM 360 C VAL A 659 -3.512 -4.608 -2.505 1.00 0.00 C ATOM 361 O VAL A 659 -3.662 -5.821 -2.652 1.00 0.00 O ATOM 362 CB VAL A 659 -5.521 -3.339 -1.744 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.403 -4.466 -2.259 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.187 -2.618 -0.581 1.00 0.00 C ATOM 0 H VAL A 659 -3.658 -1.873 -0.959 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.271 -4.578 -0.496 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.380 -2.623 -2.553 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.373 -4.064 -2.552 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.929 -4.934 -3.122 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.540 -5.209 -1.473 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.160 -2.242 -0.896 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.317 -3.311 0.250 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.561 -1.784 -0.264 1.00 0.00 H new ATOM 374 N VAL A 660 -2.805 -3.860 -3.346 1.00 0.00 N ATOM 375 CA VAL A 660 -2.150 -4.434 -4.515 1.00 0.00 C ATOM 376 C VAL A 660 -1.036 -5.391 -4.106 1.00 0.00 C ATOM 377 O VAL A 660 -0.903 -6.480 -4.663 1.00 0.00 O ATOM 378 CB VAL A 660 -1.563 -3.338 -5.424 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.722 -3.956 -6.531 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.674 -2.477 -6.005 1.00 0.00 C ATOM 0 H VAL A 660 -2.671 -2.854 -3.239 1.00 0.00 H new ATOM 0 HA VAL A 660 -2.912 -4.984 -5.067 1.00 0.00 H new ATOM 0 HB VAL A 660 -0.916 -2.699 -4.823 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.316 -3.166 -7.163 1.00 0.00 H new ATOM 0 HG12 VAL A 660 0.096 -4.526 -6.091 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.343 -4.619 -7.133 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.241 -1.708 -6.645 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.348 -3.100 -6.592 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.230 -2.005 -5.195 1.00 0.00 H new ATOM 390 N ALA A 661 -0.236 -4.976 -3.129 1.00 0.00 N ATOM 391 CA ALA A 661 0.866 -5.797 -2.643 1.00 0.00 C ATOM 392 C ALA A 661 0.355 -7.107 -2.053 1.00 0.00 C ATOM 393 O ALA A 661 0.899 -8.178 -2.329 1.00 0.00 O ATOM 394 CB ALA A 661 1.678 -5.032 -1.609 1.00 0.00 C ATOM 0 H ALA A 661 -0.331 -4.076 -2.659 1.00 0.00 H new ATOM 0 HA ALA A 661 1.509 -6.036 -3.490 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.498 -5.657 -1.255 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.082 -4.126 -2.061 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.037 -4.764 -0.769 1.00 0.00 H new ATOM 400 N LEU A 662 -0.690 -7.016 -1.239 1.00 0.00 N ATOM 401 CA LEU A 662 -1.274 -8.196 -0.609 1.00 0.00 C ATOM 402 C LEU A 662 -1.778 -9.181 -1.658 1.00 0.00 C ATOM 403 O LEU A 662 -1.457 -10.368 -1.614 1.00 0.00 O ATOM 404 CB LEU A 662 -2.422 -7.788 0.317 1.00 0.00 C ATOM 405 CG LEU A 662 -2.019 -7.272 1.699 1.00 0.00 C ATOM 406 CD1 LEU A 662 -3.226 -6.704 2.429 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.373 -8.382 2.515 1.00 0.00 C ATOM 0 H LEU A 662 -1.151 -6.138 -0.999 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.497 -8.686 -0.022 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -3.007 -7.015 -0.181 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -3.078 -8.648 0.450 1.00 0.00 H new ATOM 0 HG LEU A 662 -1.290 -6.473 1.569 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.920 -6.342 3.410 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.645 -5.880 1.852 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.979 -7.483 2.548 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.093 -7.997 3.495 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.080 -9.203 2.636 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.483 -8.742 1.999 1.00 0.00 H new ATOM 419 N GLY A 663 -2.567 -8.679 -2.604 1.00 0.00 N ATOM 420 CA GLY A 663 -3.100 -9.529 -3.653 1.00 0.00 C ATOM 421 C GLY A 663 -2.012 -10.248 -4.426 1.00 0.00 C ATOM 422 O GLY A 663 -2.078 -11.462 -4.619 1.00 0.00 O ATOM 0 H GLY A 663 -2.846 -7.700 -2.662 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.775 -10.263 -3.213 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.691 -8.924 -4.341 1.00 0.00 H new ATOM 426 N ILE A 664 -1.009 -9.497 -4.869 1.00 0.00 N ATOM 427 CA ILE A 664 0.097 -10.071 -5.626 1.00 0.00 C ATOM 428 C ILE A 664 0.785 -11.181 -4.838 1.00 0.00 C ATOM 429 O ILE A 664 1.098 -12.239 -5.381 1.00 0.00 O ATOM 430 CB ILE A 664 1.139 -9.000 -5.999 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.495 -7.908 -6.856 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.311 -9.635 -6.733 1.00 0.00 C ATOM 433 CD1 ILE A 664 1.212 -6.578 -6.779 1.00 0.00 C ATOM 0 H ILE A 664 -0.939 -8.491 -4.717 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.328 -10.487 -6.540 1.00 0.00 H new ATOM 0 HB ILE A 664 1.514 -8.543 -5.083 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.471 -8.239 -7.894 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.540 -7.773 -6.541 1.00 0.00 H new ATOM 0 HG21 ILE A 664 3.039 -8.866 -6.990 1.00 0.00 H new ATOM 0 HG22 ILE A 664 2.781 -10.380 -6.091 1.00 0.00 H new ATOM 0 HG23 ILE A 664 1.953 -10.115 -7.644 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.701 -5.852 -7.411 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.213 -6.224 -5.748 1.00 0.00 H new ATOM 0 HD13 ILE A 664 2.239 -6.698 -7.123 1.00 0.00 H new ATOM 445 N GLY A 665 1.015 -10.931 -3.552 1.00 0.00 N ATOM 446 CA GLY A 665 1.663 -11.919 -2.709 1.00 0.00 C ATOM 447 C GLY A 665 0.916 -13.238 -2.683 1.00 0.00 C ATOM 448 O GLY A 665 1.504 -14.297 -2.904 1.00 0.00 O ATOM 0 H GLY A 665 0.764 -10.063 -3.080 1.00 0.00 H new ATOM 0 HA2 GLY A 665 2.679 -12.087 -3.067 1.00 0.00 H new ATOM 0 HA3 GLY A 665 1.743 -11.530 -1.694 1.00 0.00 H new ATOM 452 N LEU A 666 -0.383 -13.175 -2.411 1.00 0.00 N ATOM 453 CA LEU A 666 -1.211 -14.375 -2.355 1.00 0.00 C ATOM 454 C LEU A 666 -1.369 -14.993 -3.741 1.00 0.00 C ATOM 455 O LEU A 666 -1.447 -16.214 -3.882 1.00 0.00 O ATOM 456 CB LEU A 666 -2.587 -14.042 -1.774 1.00 0.00 C ATOM 457 CG LEU A 666 -2.588 -13.259 -0.461 1.00 0.00 C ATOM 458 CD1 LEU A 666 -3.998 -13.165 0.103 1.00 0.00 C ATOM 459 CD2 LEU A 666 -1.651 -13.906 0.548 1.00 0.00 C ATOM 0 H LEU A 666 -0.885 -12.307 -2.226 1.00 0.00 H new ATOM 0 HA LEU A 666 -0.715 -15.099 -1.709 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -3.144 -13.470 -2.516 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -3.129 -14.975 -1.618 1.00 0.00 H new ATOM 0 HG LEU A 666 -2.230 -12.249 -0.663 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -3.979 -12.604 1.038 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.643 -12.656 -0.613 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -4.383 -14.168 0.289 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -1.665 -13.335 1.476 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -1.978 -14.927 0.745 1.00 0.00 H new ATOM 0 HD23 LEU A 666 -0.638 -13.921 0.146 1.00 0.00 H new ATOM 932 N VAL B 651 7.967 8.968 0.063 1.00 0.00 N ATOM 933 CA VAL B 651 8.546 7.854 -0.678 1.00 0.00 C ATOM 934 C VAL B 651 8.882 6.692 0.250 1.00 0.00 C ATOM 935 O VAL B 651 8.596 5.535 -0.057 1.00 0.00 O ATOM 936 CB VAL B 651 9.821 8.282 -1.429 1.00 0.00 C ATOM 937 CG1 VAL B 651 10.298 7.169 -2.350 1.00 0.00 C ATOM 938 CG2 VAL B 651 9.573 9.563 -2.212 1.00 0.00 C ATOM 0 HA VAL B 651 7.797 7.532 -1.402 1.00 0.00 H new ATOM 0 HB VAL B 651 10.605 8.476 -0.697 1.00 0.00 H new ATOM 0 HG11 VAL B 651 11.200 7.490 -2.872 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.517 6.278 -1.761 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.519 6.940 -3.078 1.00 0.00 H new ATOM 0 HG21 VAL B 651 10.484 9.851 -2.736 1.00 0.00 H new ATOM 0 HG22 VAL B 651 8.774 9.398 -2.935 1.00 0.00 H new ATOM 0 HG23 VAL B 651 9.283 10.358 -1.526 1.00 0.00 H new ATOM 948 N GLY B 652 9.492 7.008 1.388 1.00 0.00 N ATOM 949 CA GLY B 652 9.857 5.980 2.345 1.00 0.00 C ATOM 950 C GLY B 652 8.650 5.250 2.900 1.00 0.00 C ATOM 951 O GLY B 652 8.697 4.041 3.125 1.00 0.00 O ATOM 0 H GLY B 652 9.740 7.958 1.664 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.523 5.262 1.866 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.413 6.433 3.166 1.00 0.00 H new ATOM 955 N ALA B 653 7.567 5.986 3.124 1.00 0.00 N ATOM 956 CA ALA B 653 6.342 5.401 3.657 1.00 0.00 C ATOM 957 C ALA B 653 5.630 4.562 2.601 1.00 0.00 C ATOM 958 O ALA B 653 5.207 3.437 2.869 1.00 0.00 O ATOM 959 CB ALA B 653 5.419 6.493 4.177 1.00 0.00 C ATOM 0 H ALA B 653 7.512 6.989 2.945 1.00 0.00 H new ATOM 0 HA ALA B 653 6.612 4.744 4.484 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.508 6.042 4.572 1.00 0.00 H new ATOM 0 HB2 ALA B 653 5.922 7.048 4.969 1.00 0.00 H new ATOM 0 HB3 ALA B 653 5.164 7.172 3.363 1.00 0.00 H new ATOM 965 N LEU B 654 5.501 5.116 1.400 1.00 0.00 N ATOM 966 CA LEU B 654 4.839 4.419 0.303 1.00 0.00 C ATOM 967 C LEU B 654 5.562 3.118 -0.030 1.00 0.00 C ATOM 968 O LEU B 654 4.939 2.063 -0.157 1.00 0.00 O ATOM 969 CB LEU B 654 4.780 5.315 -0.935 1.00 0.00 C ATOM 970 CG LEU B 654 3.736 6.432 -0.906 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.152 7.575 -1.820 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.370 5.896 -1.306 1.00 0.00 C ATOM 0 H LEU B 654 5.846 6.046 1.161 1.00 0.00 H new ATOM 0 HA LEU B 654 3.824 4.178 0.618 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.762 5.766 -1.079 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.587 4.687 -1.805 1.00 0.00 H new ATOM 0 HG LEU B 654 3.669 6.815 0.112 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.397 8.361 -1.787 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.109 7.977 -1.487 1.00 0.00 H new ATOM 0 HD13 LEU B 654 4.248 7.207 -2.842 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.640 6.705 -1.280 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.421 5.486 -2.315 1.00 0.00 H new ATOM 0 HD23 LEU B 654 2.069 5.112 -0.611 1.00 0.00 H new ATOM 984 N LEU B 655 6.881 3.200 -0.169 1.00 0.00 N ATOM 985 CA LEU B 655 7.691 2.028 -0.486 1.00 0.00 C ATOM 986 C LEU B 655 7.580 0.976 0.613 1.00 0.00 C ATOM 987 O LEU B 655 7.379 -0.207 0.336 1.00 0.00 O ATOM 988 CB LEU B 655 9.154 2.432 -0.676 1.00 0.00 C ATOM 989 CG LEU B 655 9.483 3.176 -1.970 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.964 3.516 -2.029 1.00 0.00 C ATOM 991 CD2 LEU B 655 9.076 2.348 -3.180 1.00 0.00 C ATOM 0 H LEU B 655 7.412 4.065 -0.067 1.00 0.00 H new ATOM 0 HA LEU B 655 7.316 1.597 -1.414 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.449 3.060 0.165 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.767 1.532 -0.632 1.00 0.00 H new ATOM 0 HG LEU B 655 8.917 4.107 -1.985 1.00 0.00 H new ATOM 0 HD11 LEU B 655 11.179 4.045 -2.957 1.00 0.00 H new ATOM 0 HD12 LEU B 655 11.226 4.149 -1.181 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.550 2.598 -1.991 1.00 0.00 H new ATOM 0 HD21 LEU B 655 9.318 2.894 -4.092 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.615 1.400 -3.170 1.00 0.00 H new ATOM 0 HD23 LEU B 655 8.004 2.156 -3.145 1.00 0.00 H new ATOM 1003 N LEU B 656 7.709 1.415 1.860 1.00 0.00 N ATOM 1004 CA LEU B 656 7.621 0.511 3.002 1.00 0.00 C ATOM 1005 C LEU B 656 6.231 -0.110 3.098 1.00 0.00 C ATOM 1006 O LEU B 656 6.088 -1.290 3.421 1.00 0.00 O ATOM 1007 CB LEU B 656 7.948 1.259 4.295 1.00 0.00 C ATOM 1008 CG LEU B 656 9.430 1.530 4.558 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.605 2.371 5.813 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.197 0.222 4.679 1.00 0.00 C ATOM 0 H LEU B 656 7.875 2.391 2.106 1.00 0.00 H new ATOM 0 HA LEU B 656 8.347 -0.289 2.859 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.422 2.213 4.282 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.550 0.687 5.133 1.00 0.00 H new ATOM 0 HG LEU B 656 9.833 2.088 3.713 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.666 2.553 5.984 1.00 0.00 H new ATOM 0 HD12 LEU B 656 9.089 3.323 5.688 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.186 1.840 6.668 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.250 0.434 4.866 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.792 -0.362 5.505 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.100 -0.344 3.753 1.00 0.00 H new ATOM 1022 N LEU B 657 5.210 0.690 2.813 1.00 0.00 N ATOM 1023 CA LEU B 657 3.830 0.217 2.865 1.00 0.00 C ATOM 1024 C LEU B 657 3.633 -0.987 1.951 1.00 0.00 C ATOM 1025 O LEU B 657 3.129 -2.028 2.377 1.00 0.00 O ATOM 1026 CB LEU B 657 2.871 1.340 2.464 1.00 0.00 C ATOM 1027 CG LEU B 657 2.540 2.361 3.553 1.00 0.00 C ATOM 1028 CD1 LEU B 657 2.012 3.647 2.936 1.00 0.00 C ATOM 1029 CD2 LEU B 657 1.531 1.785 4.536 1.00 0.00 C ATOM 0 H LEU B 657 5.311 1.669 2.544 1.00 0.00 H new ATOM 0 HA LEU B 657 3.614 -0.089 3.889 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.300 1.871 1.614 1.00 0.00 H new ATOM 0 HB3 LEU B 657 1.940 0.890 2.121 1.00 0.00 H new ATOM 0 HG LEU B 657 3.455 2.592 4.097 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.782 4.362 3.726 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.767 4.069 2.273 1.00 0.00 H new ATOM 0 HD13 LEU B 657 1.108 3.433 2.366 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.307 2.526 5.304 1.00 0.00 H new ATOM 0 HD22 LEU B 657 0.615 1.524 4.006 1.00 0.00 H new ATOM 0 HD23 LEU B 657 1.947 0.892 5.003 1.00 0.00 H new ATOM 1041 N LEU B 658 4.033 -0.841 0.693 1.00 0.00 N ATOM 1042 CA LEU B 658 3.902 -1.918 -0.282 1.00 0.00 C ATOM 1043 C LEU B 658 4.675 -3.155 0.165 1.00 0.00 C ATOM 1044 O LEU B 658 4.197 -4.281 0.030 1.00 0.00 O ATOM 1045 CB LEU B 658 4.405 -1.457 -1.652 1.00 0.00 C ATOM 1046 CG LEU B 658 3.422 -0.633 -2.484 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.160 0.161 -3.550 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.373 -1.535 -3.119 1.00 0.00 C ATOM 0 H LEU B 658 4.451 0.013 0.324 1.00 0.00 H new ATOM 0 HA LEU B 658 2.846 -2.179 -0.358 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.310 -0.867 -1.505 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.689 -2.338 -2.228 1.00 0.00 H new ATOM 0 HG LEU B 658 2.916 0.069 -1.822 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.444 0.741 -4.132 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.872 0.835 -3.074 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.694 -0.524 -4.209 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.682 -0.931 -3.707 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.862 -2.262 -3.767 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.822 -2.059 -2.338 1.00 0.00 H new ATOM 1060 N VAL B 659 5.872 -2.936 0.701 1.00 0.00 N ATOM 1061 CA VAL B 659 6.710 -4.033 1.172 1.00 0.00 C ATOM 1062 C VAL B 659 6.063 -4.751 2.351 1.00 0.00 C ATOM 1063 O VAL B 659 6.180 -5.969 2.490 1.00 0.00 O ATOM 1064 CB VAL B 659 8.105 -3.532 1.592 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.973 -4.694 2.050 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.767 -2.779 0.448 1.00 0.00 C ATOM 0 H VAL B 659 6.283 -2.010 0.820 1.00 0.00 H new ATOM 0 HA VAL B 659 6.817 -4.730 0.341 1.00 0.00 H new ATOM 0 HB VAL B 659 7.989 -2.844 2.430 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.955 -4.322 2.343 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.503 -5.186 2.901 1.00 0.00 H new ATOM 0 HG13 VAL B 659 9.085 -5.408 1.234 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.751 -2.432 0.762 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.873 -3.442 -0.411 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.152 -1.923 0.172 1.00 0.00 H new ATOM 1076 N VAL B 660 5.380 -3.989 3.199 1.00 0.00 N ATOM 1077 CA VAL B 660 4.713 -4.552 4.367 1.00 0.00 C ATOM 1078 C VAL B 660 3.575 -5.479 3.955 1.00 0.00 C ATOM 1079 O VAL B 660 3.419 -6.570 4.503 1.00 0.00 O ATOM 1080 CB VAL B 660 4.154 -3.447 5.282 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.303 -4.049 6.390 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.287 -2.613 5.862 1.00 0.00 C ATOM 0 H VAL B 660 5.274 -2.979 3.099 1.00 0.00 H new ATOM 0 HA VAL B 660 5.463 -5.122 4.916 1.00 0.00 H new ATOM 0 HB VAL B 660 3.519 -2.792 4.685 1.00 0.00 H new ATOM 0 HG11 VAL B 660 2.917 -3.252 7.026 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.470 -4.599 5.951 1.00 0.00 H new ATOM 0 HG13 VAL B 660 3.911 -4.728 6.988 1.00 0.00 H new ATOM 0 HG21 VAL B 660 4.874 -1.837 6.506 1.00 0.00 H new ATOM 0 HG22 VAL B 660 5.949 -3.254 6.444 1.00 0.00 H new ATOM 0 HG23 VAL B 660 5.850 -2.150 5.051 1.00 0.00 H new ATOM 1092 N ALA B 661 2.781 -5.037 2.985 1.00 0.00 N ATOM 1093 CA ALA B 661 1.658 -5.828 2.497 1.00 0.00 C ATOM 1094 C ALA B 661 2.134 -7.146 1.895 1.00 0.00 C ATOM 1095 O ALA B 661 1.563 -8.204 2.161 1.00 0.00 O ATOM 1096 CB ALA B 661 0.859 -5.036 1.473 1.00 0.00 C ATOM 0 H ALA B 661 2.895 -4.135 2.522 1.00 0.00 H new ATOM 0 HA ALA B 661 1.013 -6.058 3.345 1.00 0.00 H new ATOM 0 HB1 ALA B 661 0.024 -5.639 1.118 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.478 -4.125 1.934 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.502 -4.775 0.632 1.00 0.00 H new ATOM 1102 N LEU B 662 3.183 -7.074 1.083 1.00 0.00 N ATOM 1103 CA LEU B 662 3.736 -8.262 0.442 1.00 0.00 C ATOM 1104 C LEU B 662 4.220 -9.267 1.483 1.00 0.00 C ATOM 1105 O LEU B 662 3.873 -10.446 1.430 1.00 0.00 O ATOM 1106 CB LEU B 662 4.890 -7.875 -0.485 1.00 0.00 C ATOM 1107 CG LEU B 662 4.495 -7.339 -1.861 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.712 -6.791 -2.590 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.824 -8.428 -2.685 1.00 0.00 C ATOM 0 H LEU B 662 3.667 -6.206 0.853 1.00 0.00 H new ATOM 0 HA LEU B 662 2.946 -8.728 -0.147 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.495 -7.120 0.017 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.525 -8.750 -0.627 1.00 0.00 H new ATOM 0 HG LEU B 662 3.783 -6.525 -1.722 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.411 -6.414 -3.568 1.00 0.00 H new ATOM 0 HD12 LEU B 662 6.151 -5.981 -2.008 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.448 -7.585 -2.718 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.550 -8.029 -3.661 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.513 -9.263 -2.815 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.928 -8.774 -2.170 1.00 0.00 H new