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 -155:sc= -0.18 (180deg=-0.811) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -4.332 10.946 -1.926 1.00 0.00 N ATOM 214 CA MET A 650 -3.263 10.238 -1.233 1.00 0.00 C ATOM 215 C MET A 650 -3.795 8.981 -0.552 1.00 0.00 C ATOM 216 O MET A 650 -3.218 7.901 -0.680 1.00 0.00 O ATOM 217 CB MET A 650 -2.603 11.152 -0.199 1.00 0.00 C ATOM 218 CG MET A 650 -1.894 12.349 -0.810 1.00 0.00 C ATOM 219 SD MET A 650 -0.627 11.872 -2.002 1.00 0.00 S ATOM 220 CE MET A 650 0.286 10.656 -1.056 1.00 0.00 C ATOM 0 HA MET A 650 -2.519 9.942 -1.972 1.00 0.00 H new ATOM 0 HB2 MET A 650 -3.363 11.507 0.498 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.885 10.572 0.381 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.627 12.989 -1.301 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.437 12.940 -0.016 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.307 10.593 -1.434 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.305 10.951 -0.007 1.00 0.00 H new ATOM 0 HE3 MET A 650 -0.197 9.683 -1.151 1.00 0.00 H new ATOM 230 N VAL A 651 -4.900 9.129 0.172 1.00 0.00 N ATOM 231 CA VAL A 651 -5.511 8.005 0.872 1.00 0.00 C ATOM 232 C VAL A 651 -5.932 6.912 -0.103 1.00 0.00 C ATOM 233 O VAL A 651 -5.693 5.729 0.132 1.00 0.00 O ATOM 234 CB VAL A 651 -6.740 8.452 1.687 1.00 0.00 C ATOM 235 CG1 VAL A 651 -7.344 7.273 2.434 1.00 0.00 C ATOM 236 CG2 VAL A 651 -6.363 9.568 2.650 1.00 0.00 C ATOM 0 H VAL A 651 -5.390 10.016 0.289 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.757 7.609 1.552 1.00 0.00 H new ATOM 0 HB VAL A 651 -7.491 8.837 0.997 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -8.211 7.609 3.004 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.653 6.509 1.720 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.602 6.855 3.114 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -7.243 9.872 3.217 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.594 9.213 3.336 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.982 10.421 2.088 1.00 0.00 H new ATOM 246 N GLY A 652 -6.561 7.318 -1.203 1.00 0.00 N ATOM 247 CA GLY A 652 -7.006 6.361 -2.199 1.00 0.00 C ATOM 248 C GLY A 652 -5.859 5.567 -2.792 1.00 0.00 C ATOM 249 O GLY A 652 -5.977 4.361 -3.009 1.00 0.00 O ATOM 0 H GLY A 652 -6.770 8.292 -1.421 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.722 5.676 -1.746 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.530 6.888 -2.996 1.00 0.00 H new ATOM 253 N ALA A 653 -4.746 6.244 -3.056 1.00 0.00 N ATOM 254 CA ALA A 653 -3.574 5.593 -3.627 1.00 0.00 C ATOM 255 C ALA A 653 -2.883 4.705 -2.598 1.00 0.00 C ATOM 256 O ALA A 653 -2.514 3.567 -2.893 1.00 0.00 O ATOM 257 CB ALA A 653 -2.603 6.634 -4.165 1.00 0.00 C ATOM 0 H ALA A 653 -4.632 7.243 -2.883 1.00 0.00 H new ATOM 0 HA ALA A 653 -3.905 4.960 -4.450 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -1.732 6.134 -4.589 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -3.094 7.225 -4.938 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -2.286 7.290 -3.354 1.00 0.00 H new ATOM 263 N LEU A 654 -2.710 5.231 -1.390 1.00 0.00 N ATOM 264 CA LEU A 654 -2.062 4.485 -0.317 1.00 0.00 C ATOM 265 C LEU A 654 -2.811 3.188 -0.026 1.00 0.00 C ATOM 266 O LEU A 654 -2.207 2.119 0.074 1.00 0.00 O ATOM 267 CB LEU A 654 -1.987 5.339 0.950 1.00 0.00 C ATOM 268 CG LEU A 654 -1.018 6.521 0.906 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.431 7.587 1.909 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.405 6.054 1.176 1.00 0.00 C ATOM 0 H LEU A 654 -3.009 6.171 -1.129 1.00 0.00 H new ATOM 0 HA LEU A 654 -1.052 4.235 -0.640 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -2.985 5.721 1.166 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.705 4.694 1.782 1.00 0.00 H new ATOM 0 HG LEU A 654 -1.052 6.958 -0.092 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.730 8.420 1.864 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.433 7.943 1.670 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.426 7.163 2.913 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.081 6.908 1.141 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.455 5.592 2.162 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.699 5.327 0.419 1.00 0.00 H new ATOM 282 N LEU A 655 -4.129 3.289 0.107 1.00 0.00 N ATOM 283 CA LEU A 655 -4.961 2.124 0.384 1.00 0.00 C ATOM 284 C LEU A 655 -4.882 1.114 -0.756 1.00 0.00 C ATOM 285 O LEU A 655 -4.700 -0.083 -0.529 1.00 0.00 O ATOM 286 CB LEU A 655 -6.414 2.550 0.603 1.00 0.00 C ATOM 287 CG LEU A 655 -6.704 3.303 1.902 1.00 0.00 C ATOM 288 CD1 LEU A 655 -8.172 3.694 1.976 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.315 2.458 3.106 1.00 0.00 C ATOM 0 H LEU A 655 -4.644 4.166 0.027 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.587 1.650 1.291 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.717 3.179 -0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -7.041 1.659 0.575 1.00 0.00 H new ATOM 0 HG LEU A 655 -6.105 4.214 1.913 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -8.360 4.229 2.907 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -8.420 4.337 1.132 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.790 2.797 1.942 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.528 3.009 4.022 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.887 1.530 3.100 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.251 2.228 3.060 1.00 0.00 H new ATOM 301 N LEU A 656 -5.018 1.604 -1.984 1.00 0.00 N ATOM 302 CA LEU A 656 -4.959 0.746 -3.161 1.00 0.00 C ATOM 303 C LEU A 656 -3.590 0.085 -3.286 1.00 0.00 C ATOM 304 O LEU A 656 -3.481 -1.073 -3.691 1.00 0.00 O ATOM 305 CB LEU A 656 -5.265 1.555 -4.423 1.00 0.00 C ATOM 306 CG LEU A 656 -6.742 1.841 -4.695 1.00 0.00 C ATOM 307 CD1 LEU A 656 -6.896 2.740 -5.912 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.510 0.541 -4.889 1.00 0.00 C ATOM 0 H LEU A 656 -5.170 2.591 -2.190 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.710 -0.036 -3.047 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.737 2.507 -4.357 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -4.855 1.022 -5.281 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.157 2.360 -3.831 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -7.954 2.933 -6.090 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.380 3.684 -5.735 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.465 2.249 -6.784 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.559 0.764 -5.082 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.094 -0.005 -5.736 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.428 -0.068 -3.989 1.00 0.00 H new ATOM 320 N LEU A 657 -2.546 0.829 -2.935 1.00 0.00 N ATOM 321 CA LEU A 657 -1.183 0.315 -3.005 1.00 0.00 C ATOM 322 C LEU A 657 -1.018 -0.916 -2.119 1.00 0.00 C ATOM 323 O LEU A 657 -0.549 -1.961 -2.572 1.00 0.00 O ATOM 324 CB LEU A 657 -0.187 1.397 -2.584 1.00 0.00 C ATOM 325 CG LEU A 657 0.172 2.432 -3.652 1.00 0.00 C ATOM 326 CD1 LEU A 657 0.840 3.642 -3.019 1.00 0.00 C ATOM 327 CD2 LEU A 657 1.074 1.815 -4.711 1.00 0.00 C ATOM 0 H LEU A 657 -2.618 1.790 -2.599 1.00 0.00 H new ATOM 0 HA LEU A 657 -0.983 0.026 -4.037 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.595 1.922 -1.720 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.731 0.910 -2.256 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.748 2.762 -4.135 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.088 4.367 -3.794 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.160 4.098 -2.299 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.751 3.329 -2.509 1.00 0.00 H new ATOM 0 HD21 LEU A 657 1.319 2.566 -5.462 1.00 0.00 H new ATOM 0 HD22 LEU A 657 1.991 1.456 -4.244 1.00 0.00 H new ATOM 0 HD23 LEU A 657 0.559 0.980 -5.186 1.00 0.00 H new ATOM 339 N LEU A 658 -1.408 -0.786 -0.856 1.00 0.00 N ATOM 340 CA LEU A 658 -1.306 -1.888 0.093 1.00 0.00 C ATOM 341 C LEU A 658 -2.098 -3.098 -0.390 1.00 0.00 C ATOM 342 O LEU A 658 -1.648 -4.238 -0.268 1.00 0.00 O ATOM 343 CB LEU A 658 -1.811 -1.450 1.470 1.00 0.00 C ATOM 344 CG LEU A 658 -0.820 -0.665 2.329 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.550 0.099 3.423 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.221 -1.598 2.931 1.00 0.00 C ATOM 0 H LEU A 658 -1.798 0.072 -0.466 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.256 -2.172 0.171 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.703 -0.840 1.330 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -2.116 -2.339 2.023 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.307 0.055 1.691 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.828 0.652 4.024 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.256 0.796 2.971 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -2.090 -0.603 4.059 1.00 0.00 H new ATOM 0 HD21 LEU A 658 0.918 -1.021 3.539 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.275 -2.342 3.554 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.766 -2.099 2.131 1.00 0.00 H new ATOM 358 N VAL A 659 -3.280 -2.843 -0.942 1.00 0.00 N ATOM 359 CA VAL A 659 -4.135 -3.911 -1.447 1.00 0.00 C ATOM 360 C VAL A 659 -3.480 -4.628 -2.623 1.00 0.00 C ATOM 361 O VAL A 659 -3.620 -5.841 -2.780 1.00 0.00 O ATOM 362 CB VAL A 659 -5.507 -3.370 -1.890 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.385 -4.500 -2.407 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.187 -2.639 -0.742 1.00 0.00 C ATOM 0 H VAL A 659 -3.667 -1.906 -1.051 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.278 -4.616 -0.628 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.353 -2.660 -2.703 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.350 -4.099 -2.715 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.901 -4.976 -3.260 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.534 -5.236 -1.617 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.155 -2.263 -1.073 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.330 -3.325 0.093 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.564 -1.804 -0.422 1.00 0.00 H new ATOM 374 N VAL A 660 -2.764 -3.870 -3.447 1.00 0.00 N ATOM 375 CA VAL A 660 -2.086 -4.434 -4.608 1.00 0.00 C ATOM 376 C VAL A 660 -0.969 -5.382 -4.186 1.00 0.00 C ATOM 377 O VAL A 660 -0.823 -6.471 -4.741 1.00 0.00 O ATOM 378 CB VAL A 660 -1.495 -3.328 -5.504 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.655 -3.935 -6.617 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.603 -2.457 -6.075 1.00 0.00 C ATOM 0 H VAL A 660 -2.638 -2.864 -3.332 1.00 0.00 H new ATOM 0 HA VAL A 660 -2.835 -4.989 -5.173 1.00 0.00 H new ATOM 0 HB VAL A 660 -0.847 -2.698 -4.895 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.246 -3.139 -7.239 1.00 0.00 H new ATOM 0 HG12 VAL A 660 0.161 -4.512 -6.183 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.278 -4.589 -7.227 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.168 -1.681 -6.705 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.279 -3.071 -6.670 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.158 -1.993 -5.260 1.00 0.00 H new ATOM 390 N ALA A 661 -0.184 -4.961 -3.200 1.00 0.00 N ATOM 391 CA ALA A 661 0.918 -5.774 -2.702 1.00 0.00 C ATOM 392 C ALA A 661 0.412 -7.094 -2.131 1.00 0.00 C ATOM 393 O ALA A 661 0.965 -8.158 -2.415 1.00 0.00 O ATOM 394 CB ALA A 661 1.704 -5.008 -1.648 1.00 0.00 C ATOM 0 H ALA A 661 -0.291 -4.062 -2.731 1.00 0.00 H new ATOM 0 HA ALA A 661 1.578 -6.000 -3.540 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.524 -5.627 -1.285 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.106 -4.094 -2.086 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.046 -4.753 -0.817 1.00 0.00 H new ATOM 400 N LEU A 662 -0.641 -7.020 -1.325 1.00 0.00 N ATOM 401 CA LEU A 662 -1.221 -8.210 -0.713 1.00 0.00 C ATOM 402 C LEU A 662 -1.715 -9.184 -1.778 1.00 0.00 C ATOM 403 O LEU A 662 -1.393 -10.371 -1.746 1.00 0.00 O ATOM 404 CB LEU A 662 -2.375 -7.820 0.213 1.00 0.00 C ATOM 405 CG LEU A 662 -1.981 -7.318 1.602 1.00 0.00 C ATOM 406 CD1 LEU A 662 -3.178 -6.695 2.304 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.402 -8.452 2.435 1.00 0.00 C ATOM 0 H LEU A 662 -1.111 -6.148 -1.080 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.445 -8.703 -0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.962 -7.044 -0.278 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -3.027 -8.686 0.333 1.00 0.00 H new ATOM 0 HG LEU A 662 -1.215 -6.552 1.486 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.878 -6.343 3.291 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.548 -5.855 1.716 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.967 -7.440 2.408 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.127 -8.076 3.420 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.146 -9.241 2.542 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.517 -8.852 1.940 1.00 0.00 H new ATOM 419 N GLY A 663 -2.499 -8.673 -2.723 1.00 0.00 N ATOM 420 CA GLY A 663 -3.023 -9.510 -3.786 1.00 0.00 C ATOM 421 C GLY A 663 -1.931 -10.257 -4.527 1.00 0.00 C ATOM 422 O GLY A 663 -2.037 -11.464 -4.749 1.00 0.00 O ATOM 0 H GLY A 663 -2.780 -7.694 -2.771 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.728 -10.227 -3.366 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.579 -8.892 -4.491 1.00 0.00 H new ATOM 426 N ILE A 664 -0.881 -9.539 -4.911 1.00 0.00 N ATOM 427 CA ILE A 664 0.233 -10.142 -5.632 1.00 0.00 C ATOM 428 C ILE A 664 0.867 -11.268 -4.823 1.00 0.00 C ATOM 429 O ILE A 664 1.116 -12.355 -5.341 1.00 0.00 O ATOM 430 CB ILE A 664 1.314 -9.099 -5.972 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.716 -7.970 -6.815 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.473 -9.757 -6.705 1.00 0.00 C ATOM 433 CD1 ILE A 664 1.434 -6.648 -6.651 1.00 0.00 C ATOM 0 H ILE A 664 -0.778 -8.540 -4.735 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.174 -10.548 -6.558 1.00 0.00 H new ATOM 0 HB ILE A 664 1.692 -8.673 -5.043 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.741 -8.260 -7.866 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.332 -7.841 -6.544 1.00 0.00 H new ATOM 0 HG21 ILE A 664 3.229 -9.007 -6.938 1.00 0.00 H new ATOM 0 HG22 ILE A 664 2.911 -10.530 -6.073 1.00 0.00 H new ATOM 0 HG23 ILE A 664 2.111 -10.207 -7.629 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.956 -5.894 -7.277 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.387 -6.336 -5.608 1.00 0.00 H new ATOM 0 HD13 ILE A 664 2.476 -6.761 -6.950 1.00 0.00 H new ATOM 445 N GLY A 665 1.124 -11.000 -3.546 1.00 0.00 N ATOM 446 CA GLY A 665 1.724 -12.001 -2.684 1.00 0.00 C ATOM 447 C GLY A 665 0.941 -13.298 -2.669 1.00 0.00 C ATOM 448 O GLY A 665 1.511 -14.378 -2.834 1.00 0.00 O ATOM 0 H GLY A 665 0.927 -10.107 -3.093 1.00 0.00 H new ATOM 0 HA2 GLY A 665 2.743 -12.199 -3.017 1.00 0.00 H new ATOM 0 HA3 GLY A 665 1.791 -11.609 -1.669 1.00 0.00 H new ATOM 452 N LEU A 666 -0.368 -13.195 -2.469 1.00 0.00 N ATOM 453 CA LEU A 666 -1.231 -14.370 -2.431 1.00 0.00 C ATOM 454 C LEU A 666 -1.367 -14.991 -3.818 1.00 0.00 C ATOM 455 O LEU A 666 -1.446 -16.211 -3.959 1.00 0.00 O ATOM 456 CB LEU A 666 -2.612 -13.996 -1.890 1.00 0.00 C ATOM 457 CG LEU A 666 -2.628 -13.214 -0.576 1.00 0.00 C ATOM 458 CD1 LEU A 666 -4.046 -13.106 -0.037 1.00 0.00 C ATOM 459 CD2 LEU A 666 -1.715 -13.873 0.448 1.00 0.00 C ATOM 0 H LEU A 666 -0.855 -12.310 -2.331 1.00 0.00 H new ATOM 0 HA LEU A 666 -0.774 -15.104 -1.767 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -3.129 -13.407 -2.647 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -3.186 -14.912 -1.752 1.00 0.00 H new ATOM 0 HG LEU A 666 -2.257 -12.208 -0.770 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -4.038 -12.546 0.898 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.673 -12.589 -0.764 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -4.445 -14.105 0.141 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -1.739 -13.303 1.377 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -2.056 -14.891 0.638 1.00 0.00 H new ATOM 0 HD23 LEU A 666 -0.695 -13.898 0.064 1.00 0.00 H new ATOM 932 N VAL B 651 7.814 8.952 -0.216 1.00 0.00 N ATOM 933 CA VAL B 651 8.402 7.817 -0.916 1.00 0.00 C ATOM 934 C VAL B 651 8.777 6.705 0.057 1.00 0.00 C ATOM 935 O VAL B 651 8.496 5.532 -0.186 1.00 0.00 O ATOM 936 CB VAL B 651 9.655 8.234 -1.709 1.00 0.00 C ATOM 937 CG1 VAL B 651 10.248 7.038 -2.438 1.00 0.00 C ATOM 938 CG2 VAL B 651 9.319 9.351 -2.685 1.00 0.00 C ATOM 0 HA VAL B 651 7.647 7.449 -1.611 1.00 0.00 H new ATOM 0 HB VAL B 651 10.401 8.607 -1.007 1.00 0.00 H new ATOM 0 HG11 VAL B 651 11.132 7.352 -2.993 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.527 6.272 -1.714 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.511 6.632 -3.130 1.00 0.00 H new ATOM 0 HG21 VAL B 651 10.215 9.634 -3.237 1.00 0.00 H new ATOM 0 HG22 VAL B 651 8.556 9.007 -3.383 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.944 10.214 -2.135 1.00 0.00 H new ATOM 948 N GLY B 652 9.413 7.082 1.162 1.00 0.00 N ATOM 949 CA GLY B 652 9.816 6.105 2.157 1.00 0.00 C ATOM 950 C GLY B 652 8.638 5.342 2.730 1.00 0.00 C ATOM 951 O GLY B 652 8.715 4.131 2.934 1.00 0.00 O ATOM 0 H GLY B 652 9.656 8.047 1.386 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.517 5.401 1.708 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.345 6.611 2.965 1.00 0.00 H new ATOM 955 N ALA B 653 7.546 6.052 2.992 1.00 0.00 N ATOM 956 CA ALA B 653 6.347 5.433 3.544 1.00 0.00 C ATOM 957 C ALA B 653 5.640 4.576 2.500 1.00 0.00 C ATOM 958 O ALA B 653 5.226 3.451 2.783 1.00 0.00 O ATOM 959 CB ALA B 653 5.403 6.499 4.082 1.00 0.00 C ATOM 0 H ALA B 653 7.467 7.056 2.831 1.00 0.00 H new ATOM 0 HA ALA B 653 6.649 4.782 4.365 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.512 6.023 4.491 1.00 0.00 H new ATOM 0 HB2 ALA B 653 5.904 7.066 4.866 1.00 0.00 H new ATOM 0 HB3 ALA B 653 5.116 7.172 3.274 1.00 0.00 H new ATOM 965 N LEU B 654 5.504 5.115 1.293 1.00 0.00 N ATOM 966 CA LEU B 654 4.846 4.399 0.206 1.00 0.00 C ATOM 967 C LEU B 654 5.561 3.085 -0.092 1.00 0.00 C ATOM 968 O LEU B 654 4.928 2.034 -0.210 1.00 0.00 O ATOM 969 CB LEU B 654 4.806 5.268 -1.052 1.00 0.00 C ATOM 970 CG LEU B 654 3.875 6.480 -1.002 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.327 7.542 -1.992 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.439 6.062 -1.283 1.00 0.00 C ATOM 0 H LEU B 654 5.840 6.045 1.043 1.00 0.00 H new ATOM 0 HA LEU B 654 3.826 4.173 0.517 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.817 5.620 -1.258 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.509 4.641 -1.893 1.00 0.00 H new ATOM 0 HG LEU B 654 3.918 6.906 0.000 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.652 8.397 -1.942 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.339 7.863 -1.744 1.00 0.00 H new ATOM 0 HD13 LEU B 654 4.314 7.128 -3.000 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.791 6.937 -1.243 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.379 5.610 -2.273 1.00 0.00 H new ATOM 0 HD23 LEU B 654 2.118 5.338 -0.534 1.00 0.00 H new ATOM 984 N LEU B 655 6.882 3.150 -0.211 1.00 0.00 N ATOM 985 CA LEU B 655 7.684 1.964 -0.493 1.00 0.00 C ATOM 986 C LEU B 655 7.580 0.953 0.644 1.00 0.00 C ATOM 987 O LEU B 655 7.381 -0.240 0.412 1.00 0.00 O ATOM 988 CB LEU B 655 9.147 2.355 -0.711 1.00 0.00 C ATOM 989 CG LEU B 655 9.456 3.105 -2.007 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.932 3.463 -2.078 1.00 0.00 C ATOM 991 CD2 LEU B 655 9.048 2.273 -3.215 1.00 0.00 C ATOM 0 H LEU B 655 7.421 4.011 -0.117 1.00 0.00 H new ATOM 0 HA LEU B 655 7.298 1.502 -1.401 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.466 2.974 0.128 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.752 1.449 -0.686 1.00 0.00 H new ATOM 0 HG LEU B 655 8.879 4.029 -2.016 1.00 0.00 H new ATOM 0 HD11 LEU B 655 11.133 3.996 -3.007 1.00 0.00 H new ATOM 0 HD12 LEU B 655 11.194 4.098 -1.231 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.529 2.552 -2.046 1.00 0.00 H new ATOM 0 HD21 LEU B 655 9.275 2.822 -4.129 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.598 1.332 -3.211 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.978 2.068 -3.171 1.00 0.00 H new ATOM 1003 N LEU B 656 7.713 1.438 1.874 1.00 0.00 N ATOM 1004 CA LEU B 656 7.631 0.577 3.049 1.00 0.00 C ATOM 1005 C LEU B 656 6.247 -0.051 3.168 1.00 0.00 C ATOM 1006 O LEU B 656 6.111 -1.210 3.565 1.00 0.00 O ATOM 1007 CB LEU B 656 7.953 1.375 4.314 1.00 0.00 C ATOM 1008 CG LEU B 656 9.436 1.628 4.589 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.605 2.608 5.739 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.154 0.321 4.889 1.00 0.00 C ATOM 0 H LEU B 656 7.878 2.423 2.083 1.00 0.00 H new ATOM 0 HA LEU B 656 8.363 -0.222 2.935 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.446 2.338 4.251 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.530 0.848 5.169 1.00 0.00 H new ATOM 0 HG LEU B 656 9.882 2.066 3.696 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.667 2.776 5.921 1.00 0.00 H new ATOM 0 HD12 LEU B 656 9.126 3.554 5.485 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.144 2.198 6.637 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.208 0.521 5.082 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.707 -0.147 5.766 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.062 -0.349 4.034 1.00 0.00 H new ATOM 1022 N LEU B 657 5.222 0.719 2.821 1.00 0.00 N ATOM 1023 CA LEU B 657 3.846 0.237 2.887 1.00 0.00 C ATOM 1024 C LEU B 657 3.653 -0.984 1.993 1.00 0.00 C ATOM 1025 O LEU B 657 3.161 -2.021 2.439 1.00 0.00 O ATOM 1026 CB LEU B 657 2.876 1.345 2.473 1.00 0.00 C ATOM 1027 CG LEU B 657 2.542 2.381 3.547 1.00 0.00 C ATOM 1028 CD1 LEU B 657 1.927 3.622 2.919 1.00 0.00 C ATOM 1029 CD2 LEU B 657 1.603 1.786 4.587 1.00 0.00 C ATOM 0 H LEU B 657 5.317 1.679 2.491 1.00 0.00 H new ATOM 0 HA LEU B 657 3.638 -0.053 3.917 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.297 1.866 1.613 1.00 0.00 H new ATOM 0 HB3 LEU B 657 1.947 0.882 2.142 1.00 0.00 H new ATOM 0 HG LEU B 657 3.467 2.672 4.045 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.696 4.348 3.699 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.632 4.060 2.213 1.00 0.00 H new ATOM 0 HD13 LEU B 657 1.011 3.349 2.395 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.376 2.537 5.344 1.00 0.00 H new ATOM 0 HD22 LEU B 657 0.680 1.467 4.103 1.00 0.00 H new ATOM 0 HD23 LEU B 657 2.080 0.928 5.059 1.00 0.00 H new ATOM 1041 N LEU B 658 4.046 -0.854 0.731 1.00 0.00 N ATOM 1042 CA LEU B 658 3.918 -1.948 -0.226 1.00 0.00 C ATOM 1043 C LEU B 658 4.681 -3.179 0.250 1.00 0.00 C ATOM 1044 O LEU B 658 4.204 -4.307 0.119 1.00 0.00 O ATOM 1045 CB LEU B 658 4.434 -1.513 -1.599 1.00 0.00 C ATOM 1046 CG LEU B 658 3.462 -0.699 -2.455 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.212 0.058 -3.540 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.404 -1.605 -3.067 1.00 0.00 C ATOM 0 H LEU B 658 4.456 -0.003 0.346 1.00 0.00 H new ATOM 0 HA LEU B 658 2.862 -2.207 -0.307 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.340 -0.924 -1.455 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.719 -2.405 -2.157 1.00 0.00 H new ATOM 0 HG LEU B 658 2.963 0.027 -1.814 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.505 0.631 -4.139 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.931 0.736 -3.080 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.739 -0.650 -4.180 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.721 -1.009 -3.673 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.886 -2.355 -3.695 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.846 -2.101 -2.273 1.00 0.00 H new ATOM 1060 N VAL B 659 5.869 -2.956 0.804 1.00 0.00 N ATOM 1061 CA VAL B 659 6.697 -4.047 1.303 1.00 0.00 C ATOM 1062 C VAL B 659 6.026 -4.755 2.475 1.00 0.00 C ATOM 1063 O VAL B 659 6.137 -5.971 2.626 1.00 0.00 O ATOM 1064 CB VAL B 659 8.082 -3.542 1.748 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.919 -4.690 2.293 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.794 -2.854 0.593 1.00 0.00 C ATOM 0 H VAL B 659 6.279 -2.029 0.918 1.00 0.00 H new ATOM 0 HA VAL B 659 6.822 -4.751 0.480 1.00 0.00 H new ATOM 0 HB VAL B 659 7.945 -2.813 2.546 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.894 -4.314 2.603 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.413 -5.135 3.150 1.00 0.00 H new ATOM 0 HG13 VAL B 659 9.050 -5.445 1.518 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.771 -2.503 0.925 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.921 -3.560 -0.228 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.200 -2.005 0.253 1.00 0.00 H new ATOM 1076 N VAL B 660 5.328 -3.984 3.304 1.00 0.00 N ATOM 1077 CA VAL B 660 4.637 -4.537 4.463 1.00 0.00 C ATOM 1078 C VAL B 660 3.498 -5.456 4.036 1.00 0.00 C ATOM 1079 O VAL B 660 3.324 -6.542 4.588 1.00 0.00 O ATOM 1080 CB VAL B 660 4.073 -3.422 5.364 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.216 -4.015 6.473 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.202 -2.583 5.942 1.00 0.00 C ATOM 0 H VAL B 660 5.226 -2.975 3.194 1.00 0.00 H new ATOM 0 HA VAL B 660 5.372 -5.112 5.026 1.00 0.00 H new ATOM 0 HB VAL B 660 3.442 -2.772 4.758 1.00 0.00 H new ATOM 0 HG11 VAL B 660 2.826 -3.213 7.100 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.386 -4.569 6.035 1.00 0.00 H new ATOM 0 HG13 VAL B 660 3.821 -4.688 7.080 1.00 0.00 H new ATOM 0 HG21 VAL B 660 4.786 -1.800 6.576 1.00 0.00 H new ATOM 0 HG22 VAL B 660 5.861 -3.218 6.535 1.00 0.00 H new ATOM 0 HG23 VAL B 660 5.770 -2.129 5.130 1.00 0.00 H new ATOM 1092 N ALA B 661 2.726 -5.014 3.050 1.00 0.00 N ATOM 1093 CA ALA B 661 1.604 -5.798 2.547 1.00 0.00 C ATOM 1094 C ALA B 661 2.079 -7.127 1.969 1.00 0.00 C ATOM 1095 O ALA B 661 1.501 -8.178 2.248 1.00 0.00 O ATOM 1096 CB ALA B 661 0.836 -5.008 1.498 1.00 0.00 C ATOM 0 H ALA B 661 2.856 -4.117 2.583 1.00 0.00 H new ATOM 0 HA ALA B 661 0.938 -6.012 3.383 1.00 0.00 H new ATOM 0 HB1 ALA B 661 0.001 -5.606 1.131 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.456 -4.088 1.942 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.499 -4.764 0.668 1.00 0.00 H new ATOM 1102 N LEU B 662 3.133 -7.073 1.163 1.00 0.00 N ATOM 1103 CA LEU B 662 3.686 -8.273 0.545 1.00 0.00 C ATOM 1104 C LEU B 662 4.158 -9.264 1.605 1.00 0.00 C ATOM 1105 O LEU B 662 3.806 -10.442 1.568 1.00 0.00 O ATOM 1106 CB LEU B 662 4.848 -7.906 -0.379 1.00 0.00 C ATOM 1107 CG LEU B 662 4.465 -7.387 -1.766 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.677 -6.798 -2.469 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.850 -8.501 -2.601 1.00 0.00 C ATOM 0 H LEU B 662 3.622 -6.211 0.922 1.00 0.00 H new ATOM 0 HA LEU B 662 2.898 -8.745 -0.042 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.454 -7.147 0.116 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.479 -8.786 -0.504 1.00 0.00 H new ATOM 0 HG LEU B 662 3.722 -6.598 -1.646 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.385 -6.434 -3.454 1.00 0.00 H new ATOM 0 HD12 LEU B 662 6.073 -5.971 -1.880 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.443 -7.566 -2.578 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.584 -8.114 -3.584 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.570 -9.312 -2.713 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.955 -8.876 -2.104 1.00 0.00 H new